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 3d8w_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 RQIKASFK 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 0.000 175.293 175.328 -0.059 0.000 0.993 4 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 4 H CB 0.000 29.660 29.762 -0.171 0.000 1.292 5 W N 3.321 124.347 121.300 -0.457 0.000 2.126 5 W HA 0.597 5.273 4.660 0.026 0.000 0.346 5 W C -0.369 176.013 176.519 -0.229 0.000 1.279 5 W CA 0.250 57.416 57.345 -0.298 0.000 1.259 5 W CB -0.108 28.998 29.460 -0.590 0.000 1.133 5 W HN 0.823 nan 8.180 nan 0.000 0.592 6 G N 0.727 109.599 108.800 0.120 0.000 2.635 6 G HA2 0.318 4.271 3.960 -0.012 0.000 0.194 6 G HA3 0.318 4.271 3.960 -0.012 0.000 0.194 6 G C -1.727 173.118 174.900 -0.092 0.000 1.198 6 G CA -0.637 44.343 45.100 -0.200 0.000 0.972 6 G HN 0.450 nan 8.290 nan 0.000 0.520 7 Y N 0.958 121.224 120.300 -0.058 0.000 2.675 7 Y HA 0.463 4.998 4.550 -0.024 0.000 0.248 7 Y C 1.545 177.381 175.900 -0.107 0.000 1.161 7 Y CA -0.160 57.916 58.100 -0.041 0.000 1.203 7 Y CB 1.051 39.485 38.460 -0.043 0.000 1.262 7 Y HN 0.665 nan 8.280 nan 0.000 0.544 8 G N 0.474 109.266 108.800 -0.013 0.000 2.563 8 G HA2 0.133 4.086 3.960 -0.012 0.000 0.283 8 G HA3 0.133 4.086 3.960 -0.012 0.000 0.283 8 G C 0.798 175.669 174.900 -0.048 0.000 1.309 8 G CA -0.523 44.570 45.100 -0.013 0.000 1.022 8 G HN 0.136 nan 8.290 nan 0.000 0.501 9 K N -0.650 119.689 120.400 -0.102 0.000 2.211 9 K HA -0.071 4.242 4.320 -0.012 0.000 0.203 9 K C 1.284 177.646 176.600 -0.397 0.000 1.050 9 K CA 1.031 57.171 56.287 -0.246 0.000 0.945 9 K CB -0.005 32.286 32.500 -0.347 0.000 0.732 9 K HN 0.539 nan 8.250 nan 0.000 0.451 10 H N 0.736 119.755 119.070 -0.085 0.000 2.622 10 H HA 0.086 4.633 4.556 -0.014 0.000 0.269 10 H C 0.573 175.574 175.328 -0.545 0.000 0.977 10 H CA 0.556 56.444 56.048 -0.266 0.000 1.179 10 H CB 0.416 30.079 29.762 -0.163 0.000 1.458 10 H HN 0.391 nan 8.280 nan 0.000 0.531 11 N N -0.061 118.527 118.700 -0.187 0.000 2.307 11 N HA 0.080 4.812 4.740 -0.012 0.000 0.248 11 N C 0.614 176.221 175.510 0.162 0.000 1.322 11 N CA -0.088 52.921 53.050 -0.067 0.000 0.861 11 N CB -0.007 38.483 38.487 0.006 0.000 1.303 11 N HN 0.028 nan 8.380 nan 0.000 0.498 12 G N 0.948 109.803 108.800 0.093 0.000 2.563 12 G HA2 0.357 4.310 3.960 -0.012 0.000 0.283 12 G HA3 0.357 4.310 3.960 -0.012 0.000 0.283 12 G C -1.539 173.022 174.900 -0.565 0.000 1.309 12 G CA -1.381 43.670 45.100 -0.083 0.000 1.022 12 G HN -0.096 nan 8.290 nan 0.000 0.501 13 P HA -0.152 nan 4.420 nan 0.000 0.218 13 P C 1.295 178.095 177.300 -0.834 0.000 1.152 13 P CA 1.483 63.495 63.100 -1.814 0.000 0.857 13 P CB 0.166 31.211 31.700 -1.091 0.000 0.787 14 E N -2.396 117.534 120.200 -0.450 0.000 2.338 14 E HA -0.150 4.193 4.350 -0.012 0.000 0.197 14 E C 1.612 178.114 176.600 -0.165 0.000 1.007 14 E CA 0.864 57.101 56.400 -0.272 0.000 0.849 14 E CB -0.653 28.870 29.700 -0.295 0.000 0.774 14 E HN 0.527 nan 8.360 nan 0.000 0.506 15 H N -1.958 117.076 119.070 -0.060 0.000 2.648 15 H HA 0.049 4.599 4.556 -0.010 0.000 0.265 15 H C 0.777 176.178 175.328 0.121 0.000 0.961 15 H CA 0.125 56.200 56.048 0.046 0.000 1.185 15 H CB 0.167 29.966 29.762 0.061 0.000 1.449 15 H HN 0.249 nan 8.280 nan 0.000 0.523 16 W N 1.921 123.284 121.300 0.105 0.000 2.350 16 W HA -0.152 4.502 4.660 -0.011 0.000 0.289 16 W C 2.389 178.951 176.519 0.071 0.000 1.215 16 W CA 1.460 58.853 57.345 0.081 0.000 1.236 16 W CB -1.154 28.296 29.460 -0.016 0.000 1.130 16 W HN 0.572 nan 8.180 nan 0.000 0.541 17 H N -1.072 118.158 119.070 0.266 0.000 2.518 17 H HA 0.014 4.564 4.556 -0.011 0.000 0.289 17 H C 1.760 177.145 175.328 0.095 0.000 1.051 17 H CA 1.678 57.821 56.048 0.158 0.000 1.280 17 H CB -0.583 29.226 29.762 0.079 0.000 1.380 17 H HN 0.026 nan 8.280 nan 0.000 0.566 18 K N 0.239 120.283 120.400 -0.593 0.000 2.097 18 K HA -0.088 4.225 4.320 -0.012 0.000 0.205 18 K C 1.181 177.653 176.600 -0.213 0.000 1.050 18 K CA 1.408 57.478 56.287 -0.363 0.000 0.938 18 K CB 0.186 32.496 32.500 -0.316 0.000 0.718 18 K HN 0.463 nan 8.250 nan 0.000 0.442 19 D N -0.603 119.652 120.400 -0.242 0.000 2.301 19 D HA 0.017 4.650 4.640 -0.012 0.000 0.206 19 D C -0.254 175.527 176.300 -0.864 0.000 0.979 19 D CA 0.766 54.440 54.000 -0.543 0.000 0.874 19 D CB 0.450 40.824 40.800 -0.709 0.000 0.968 19 D HN 0.058 nan 8.370 nan 0.000 0.510 20 F N 0.262 120.176 119.950 -0.060 0.000 2.686 20 F HA 0.291 4.810 4.527 -0.013 0.000 0.365 20 F C -1.924 173.885 175.800 0.013 0.000 1.196 20 F CA -1.922 56.044 58.000 -0.056 0.000 1.198 20 F CB 1.838 40.756 39.000 -0.137 0.000 1.454 20 F HN -0.243 nan 8.300 nan 0.000 0.539 21 P HA -0.145 nan 4.420 nan 0.000 0.222 21 P C 1.988 179.360 177.300 0.121 0.000 1.147 21 P CA 1.113 64.284 63.100 0.118 0.000 0.790 21 P CB 0.461 32.198 31.700 0.060 0.000 0.780 22 I N -0.758 119.882 120.570 0.116 0.000 2.850 22 I HA -0.224 3.939 4.170 -0.012 0.000 0.266 22 I C 1.774 177.954 176.117 0.105 0.000 1.257 22 I CA 0.581 61.937 61.300 0.094 0.000 1.465 22 I CB -0.177 37.869 38.000 0.078 0.000 1.091 22 I HN -0.094 nan 8.210 nan 0.000 0.467 23 A N 0.442 123.352 122.820 0.150 0.000 2.084 23 A HA -0.189 4.124 4.320 -0.012 0.000 0.221 23 A C 1.870 179.514 177.584 0.100 0.000 1.161 23 A CA 1.331 53.460 52.037 0.155 0.000 0.653 23 A CB -0.250 18.900 19.000 0.250 0.000 0.802 23 A HN 0.364 nan 8.150 nan 0.000 0.457 24 K N 0.257 120.705 120.400 0.080 0.000 2.493 24 K HA 0.179 4.492 4.320 -0.012 0.000 0.207 24 K C 0.852 177.472 176.600 0.033 0.000 1.033 24 K CA 0.401 56.707 56.287 0.031 0.000 1.161 24 K CB 0.154 32.657 32.500 0.004 0.000 0.873 24 K HN 0.366 nan 8.250 nan 0.000 0.491 25 G N 1.113 109.943 108.800 0.050 0.000 2.653 25 G HA2 -0.015 3.938 3.960 -0.012 0.000 0.265 25 G HA3 -0.015 3.938 3.960 -0.012 0.000 0.265 25 G C 0.680 175.607 174.900 0.045 0.000 1.237 25 G CA -0.314 44.815 45.100 0.048 0.000 0.946 25 G HN 0.047 nan 8.290 nan 0.000 0.522 26 E N -0.606 119.622 120.200 0.048 0.000 2.371 26 E HA -0.035 4.308 4.350 -0.012 0.000 0.194 26 E C 1.322 177.965 176.600 0.071 0.000 1.012 26 E CA 0.500 56.930 56.400 0.049 0.000 0.860 26 E CB 0.227 29.954 29.700 0.045 0.000 0.811 26 E HN 0.631 nan 8.360 nan 0.000 0.502 27 R N 0.414 120.969 120.500 0.092 0.000 2.638 27 R HA 0.224 4.557 4.340 -0.012 0.000 0.261 27 R C -0.113 176.284 176.300 0.162 0.000 1.515 27 R CA -0.379 55.804 56.100 0.138 0.000 1.623 27 R CB 0.251 30.645 30.300 0.157 0.000 1.347 27 R HN -0.270 nan 8.270 nan 0.000 0.705 28 Q N 0.728 120.606 119.800 0.129 0.000 2.317 28 Q HA 0.432 4.764 4.340 -0.012 0.000 0.229 28 Q C -0.375 175.714 176.000 0.148 0.000 0.984 28 Q CA -0.177 55.704 55.803 0.131 0.000 0.911 28 Q CB 1.888 30.678 28.738 0.085 0.000 1.217 28 Q HN 0.491 nan 8.270 nan 0.000 0.501 29 S N 1.060 116.837 115.700 0.129 0.000 2.632 29 S HA 0.668 5.131 4.470 -0.012 0.000 0.289 29 S C -2.422 172.144 174.600 -0.057 0.000 1.115 29 S CA -1.103 57.109 58.200 0.020 0.000 0.889 29 S CB 2.182 65.375 63.200 -0.012 0.000 1.116 29 S HN 0.435 nan 8.310 nan 0.000 0.486 30 P HA 0.592 nan 4.420 nan 0.000 0.297 30 P C -1.102 176.006 177.300 -0.320 0.000 1.307 30 P CA -0.517 62.248 63.100 -0.558 0.000 0.773 30 P CB 0.586 31.698 31.700 -0.980 0.000 1.265 31 V N -4.171 115.541 119.914 -0.336 0.000 3.087 31 V HA 0.493 4.606 4.120 -0.012 0.000 0.306 31 V C -1.054 174.944 176.094 -0.160 0.000 1.187 31 V CA -1.096 61.067 62.300 -0.228 0.000 0.999 31 V CB 1.536 33.170 31.823 -0.314 0.000 1.049 31 V HN 0.427 nan 8.190 nan 0.000 0.431 32 D N 2.071 122.384 120.400 -0.144 0.000 2.390 32 D HA 0.356 4.989 4.640 -0.012 0.000 0.249 32 D C -0.188 176.000 176.300 -0.186 0.000 1.144 32 D CA 0.146 54.071 54.000 -0.125 0.000 0.880 32 D CB 0.760 41.495 40.800 -0.108 0.000 1.182 32 D HN 0.662 nan 8.370 nan 0.000 0.451 33 I N 3.554 123.989 120.570 -0.225 0.000 2.291 33 I HA 0.102 4.265 4.170 -0.012 0.000 0.292 33 I C 0.103 176.018 176.117 -0.337 0.000 1.064 33 I CA -0.525 60.544 61.300 -0.385 0.000 1.269 33 I CB 0.884 38.474 38.000 -0.684 0.000 1.418 33 I HN 0.375 nan 8.210 nan 0.000 0.485 34 D N 5.333 125.588 120.400 -0.243 0.000 2.365 34 D HA 0.027 4.660 4.640 -0.012 0.000 0.237 34 D C 1.380 177.582 176.300 -0.165 0.000 1.190 34 D CA -0.228 53.682 54.000 -0.150 0.000 0.867 34 D CB 1.263 42.019 40.800 -0.074 0.000 1.050 34 D HN 0.645 nan 8.370 nan 0.000 0.491 35 T N 1.124 115.560 114.554 -0.196 0.000 3.007 35 T HA -0.136 4.207 4.350 -0.012 0.000 0.270 35 T C 1.324 175.907 174.700 -0.195 0.000 1.107 35 T CA 0.907 62.905 62.100 -0.171 0.000 1.118 35 T CB -0.200 68.590 68.868 -0.131 0.000 0.889 35 T HN 0.473 nan 8.240 nan 0.000 0.506 36 H N 1.019 120.098 119.070 0.014 0.000 2.553 36 H HA 0.192 4.741 4.556 -0.012 0.000 0.265 36 H C 2.272 177.604 175.328 0.006 0.000 0.964 36 H CA 1.454 57.512 56.048 0.016 0.000 1.156 36 H CB 0.308 30.074 29.762 0.007 0.000 1.411 36 H HN 0.668 nan 8.280 nan 0.000 0.558 37 T N -2.526 112.071 114.554 0.072 0.000 3.040 37 T HA 0.434 4.777 4.350 -0.012 0.000 0.266 37 T C 0.921 175.635 174.700 0.022 0.000 1.005 37 T CA -0.032 62.093 62.100 0.043 0.000 0.906 37 T CB 0.094 68.976 68.868 0.023 0.000 1.082 37 T HN 0.211 nan 8.240 nan 0.000 0.531 38 A N 1.590 124.418 122.820 0.013 0.000 2.462 38 A HA 0.559 4.872 4.320 -0.012 0.000 0.243 38 A C 0.175 177.793 177.584 0.058 0.000 1.076 38 A CA -0.378 51.685 52.037 0.044 0.000 0.773 38 A CB 0.159 19.218 19.000 0.099 0.000 1.010 38 A HN 0.525 nan 8.150 nan 0.000 0.493 39 K N 1.751 122.187 120.400 0.061 0.000 2.240 39 K HA 0.342 4.655 4.320 -0.012 0.000 0.271 39 K C -0.811 175.817 176.600 0.046 0.000 1.018 39 K CA -0.467 55.850 56.287 0.051 0.000 0.874 39 K CB 0.423 32.943 32.500 0.033 0.000 1.098 39 K HN 0.608 nan 8.250 nan 0.000 0.458 40 Y N 3.454 123.697 120.300 -0.096 0.000 2.620 40 Y HA 0.088 4.631 4.550 -0.012 0.000 0.330 40 Y C -0.570 175.277 175.900 -0.088 0.000 1.186 40 Y CA 0.151 58.164 58.100 -0.146 0.000 1.467 40 Y CB 0.558 38.928 38.460 -0.149 0.000 1.262 40 Y HN 0.633 nan 8.280 nan 0.000 0.550 41 D N 8.466 128.493 120.400 -0.621 0.000 2.454 41 D HA 0.325 4.958 4.640 -0.012 0.000 0.247 41 D C -2.326 173.533 176.300 -0.735 0.000 1.129 41 D CA -2.505 51.174 54.000 -0.534 0.000 0.877 41 D CB 1.820 42.482 40.800 -0.230 0.000 1.082 41 D HN 0.309 nan 8.370 nan 0.000 0.537 42 P HA -0.067 nan 4.420 nan 0.000 0.230 42 P C 1.187 178.351 177.300 -0.227 0.000 1.158 42 P CA 0.622 63.417 63.100 -0.507 0.000 0.769 42 P CB 0.197 31.742 31.700 -0.258 0.000 0.807 43 S N -1.397 114.188 115.700 -0.192 0.000 2.489 43 S HA -0.004 4.459 4.470 -0.012 0.000 0.228 43 S C 0.814 175.373 174.600 -0.068 0.000 0.995 43 S CA 0.061 58.203 58.200 -0.097 0.000 0.934 43 S CB -1.160 61.997 63.200 -0.071 0.000 0.771 43 S HN 0.040 nan 8.310 nan 0.000 0.522 44 L N 1.953 123.121 121.223 -0.092 0.000 2.416 44 L HA 0.298 4.631 4.340 -0.012 0.000 0.272 44 L C 0.244 177.130 176.870 0.027 0.000 1.161 44 L CA -0.381 54.453 54.840 -0.009 0.000 0.845 44 L CB 0.553 42.603 42.059 -0.015 0.000 1.119 44 L HN 0.080 nan 8.230 nan 0.000 0.464 45 K N 3.881 124.324 120.400 0.072 0.000 2.090 45 K HA 0.377 4.690 4.320 -0.012 0.000 0.250 45 K C -2.303 174.376 176.600 0.132 0.000 1.004 45 K CA -1.371 54.956 56.287 0.066 0.000 0.919 45 K CB 0.244 32.762 32.500 0.030 0.000 1.045 45 K HN 0.221 nan 8.250 nan 0.000 0.471 46 P HA 0.030 nan 4.420 nan 0.000 0.269 46 P C -0.500 176.828 177.300 0.047 0.000 1.215 46 P CA -0.113 63.053 63.100 0.110 0.000 0.780 46 P CB 0.409 32.134 31.700 0.042 0.000 0.898 47 L N 1.226 122.458 121.223 0.015 0.000 2.456 47 L HA 0.141 4.473 4.340 -0.012 0.000 0.272 47 L C 0.958 177.749 176.870 -0.130 0.000 1.189 47 L CA 0.415 55.166 54.840 -0.149 0.000 0.846 47 L CB 0.352 42.267 42.059 -0.240 0.000 1.111 47 L HN 0.372 nan 8.230 nan 0.000 0.475 48 S N 2.522 118.125 115.700 -0.161 0.000 2.498 48 S HA 0.461 4.924 4.470 -0.012 0.000 0.324 48 S C -0.609 173.857 174.600 -0.224 0.000 1.071 48 S CA -0.650 57.457 58.200 -0.155 0.000 1.113 48 S CB 0.762 63.894 63.200 -0.112 0.000 0.976 48 S HN 0.281 nan 8.310 nan 0.000 0.462 49 V N 5.171 124.919 119.914 -0.276 0.000 2.350 49 V HA 0.449 4.562 4.120 -0.012 0.000 0.276 49 V C -0.071 175.791 176.094 -0.387 0.000 1.028 49 V CA -0.490 61.529 62.300 -0.467 0.000 0.860 49 V CB 1.397 32.852 31.823 -0.613 0.000 0.990 49 V HN 0.855 nan 8.190 nan 0.000 0.453 50 S N 5.044 120.572 115.700 -0.288 0.000 2.406 50 S HA 0.441 4.903 4.470 -0.012 0.000 0.224 50 S C -0.304 174.359 174.600 0.104 0.000 1.426 50 S CA -0.356 57.788 58.200 -0.094 0.000 1.179 50 S CB 0.152 63.327 63.200 -0.042 0.000 1.042 50 S HN 0.653 nan 8.310 nan 0.000 0.479 51 Y N 1.769 122.051 120.300 -0.030 0.000 2.555 51 Y HA 0.126 4.670 4.550 -0.009 0.000 0.259 51 Y C 1.808 177.701 175.900 -0.012 0.000 1.179 51 Y CA -1.427 56.656 58.100 -0.029 0.000 1.230 51 Y CB -0.191 38.245 38.460 -0.040 0.000 1.146 51 Y HN 0.587 nan 8.280 nan 0.000 0.526 52 D N -0.807 119.671 120.400 0.130 0.000 2.219 52 D HA -0.147 4.486 4.640 -0.012 0.000 0.205 52 D C 0.752 177.093 176.300 0.068 0.000 0.970 52 D CA 1.017 55.061 54.000 0.074 0.000 0.851 52 D CB 0.113 40.937 40.800 0.039 0.000 0.943 52 D HN 0.238 nan 8.370 nan 0.000 0.488 53 Q N 0.452 120.297 119.800 0.076 0.000 2.204 53 Q HA 0.369 4.701 4.340 -0.012 0.000 0.209 53 Q C 0.189 176.240 176.000 0.084 0.000 0.861 53 Q CA -0.266 55.577 55.803 0.066 0.000 0.971 53 Q CB 0.885 29.655 28.738 0.053 0.000 1.095 53 Q HN 0.319 nan 8.270 nan 0.000 0.486 54 A N 1.064 123.942 122.820 0.097 0.000 2.498 54 A HA 0.260 4.573 4.320 -0.012 0.000 0.239 54 A C 0.090 177.802 177.584 0.213 0.000 1.068 54 A CA 0.483 52.599 52.037 0.132 0.000 0.766 54 A CB 0.277 19.307 19.000 0.049 0.000 1.003 54 A HN 0.092 nan 8.150 nan 0.000 0.497 55 T N 2.565 117.293 114.554 0.290 0.000 2.912 55 T HA 0.436 4.779 4.350 -0.012 0.000 0.326 55 T C 0.245 175.057 174.700 0.187 0.000 1.080 55 T CA -0.087 62.137 62.100 0.205 0.000 1.000 55 T CB 0.407 69.350 68.868 0.124 0.000 1.008 55 T HN 0.916 nan 8.240 nan 0.000 0.473 56 S N 3.242 118.952 115.700 0.017 0.000 2.592 56 S HA 0.528 4.991 4.470 -0.012 0.000 0.271 56 S C 0.869 175.350 174.600 -0.199 0.000 1.326 56 S CA -0.820 57.115 58.200 -0.442 0.000 1.024 56 S CB 0.994 63.929 63.200 -0.442 0.000 0.921 56 S HN 0.572 nan 8.310 nan 0.000 0.527 57 L N 0.457 121.552 121.223 -0.214 0.000 2.588 57 L HA 0.447 4.780 4.340 -0.012 0.000 0.194 57 L C 1.117 177.957 176.870 -0.049 0.000 1.070 57 L CA -0.055 54.729 54.840 -0.092 0.000 0.852 57 L CB 0.096 42.112 42.059 -0.071 0.000 1.199 57 L HN 0.881 nan 8.230 nan 0.000 0.486 58 R N 0.073 120.530 120.500 -0.072 0.000 2.741 58 R HA 0.436 4.769 4.340 -0.012 0.000 0.274 58 R C -2.112 174.118 176.300 -0.116 0.000 1.029 58 R CA -0.597 55.487 56.100 -0.027 0.000 0.880 58 R CB 2.029 32.301 30.300 -0.047 0.000 1.264 58 R HN 0.016 nan 8.270 nan 0.000 0.465 59 I N 1.849 122.324 120.570 -0.160 0.000 2.545 59 I HA 0.524 4.687 4.170 -0.012 0.000 0.292 59 I C -1.724 174.284 176.117 -0.182 0.000 1.040 59 I CA -1.315 59.810 61.300 -0.291 0.000 1.068 59 I CB 1.971 39.609 38.000 -0.603 0.000 1.251 59 I HN 0.652 nan 8.210 nan 0.000 0.424 60 L N 7.688 128.835 121.223 -0.127 0.000 2.408 60 L HA 0.541 4.874 4.340 -0.012 0.000 0.268 60 L C -1.283 175.567 176.870 -0.033 0.000 0.986 60 L CA -0.294 54.497 54.840 -0.082 0.000 0.820 60 L CB 1.744 43.755 42.059 -0.080 0.000 1.303 60 L HN 0.613 nan 8.230 nan 0.000 0.411 61 N N 2.837 121.518 118.700 -0.032 0.000 2.420 61 N HA 0.156 4.889 4.740 -0.012 0.000 0.249 61 N C -0.159 175.327 175.510 -0.042 0.000 1.033 61 N CA -0.168 52.883 53.050 0.001 0.000 0.944 61 N CB 0.653 39.142 38.487 0.003 0.000 1.113 61 N HN 0.796 nan 8.380 nan 0.000 0.502 62 N N 3.056 121.695 118.700 -0.101 0.000 2.270 62 N HA 0.146 4.879 4.740 -0.012 0.000 0.198 62 N C 1.011 176.433 175.510 -0.147 0.000 1.117 62 N CA 0.336 53.292 53.050 -0.157 0.000 0.845 62 N CB 0.039 38.374 38.487 -0.253 0.000 0.980 62 N HN 0.627 nan 8.380 nan 0.000 0.486 63 G N 0.585 109.352 108.800 -0.053 0.000 2.199 63 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.254 63 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.254 63 G C 0.593 175.626 174.900 0.221 0.000 0.982 63 G CA 0.597 45.741 45.100 0.073 0.000 0.632 63 G HN 0.743 nan 8.290 nan 0.000 0.529 64 H N -1.617 117.565 119.070 0.187 0.000 3.622 64 H HA 0.712 5.271 4.556 0.005 0.000 0.259 64 H C 0.717 176.181 175.328 0.228 0.000 1.145 64 H CA 0.943 57.187 56.048 0.327 0.000 1.178 64 H CB 0.233 30.158 29.762 0.271 0.000 1.542 64 H HN 1.367 nan 8.280 nan 0.000 0.586 65 A N 1.189 123.970 122.820 -0.065 0.000 2.493 65 A HA 0.523 4.836 4.320 -0.012 0.000 0.300 65 A C -1.889 175.717 177.584 0.036 0.000 1.152 65 A CA -0.767 51.252 52.037 -0.029 0.000 0.643 65 A CB 0.722 19.647 19.000 -0.126 0.000 1.316 65 A HN 0.225 nan 8.150 nan 0.000 0.469 66 F N 0.053 120.058 119.950 0.091 0.000 2.469 66 F HA 0.818 5.325 4.527 -0.033 0.000 0.332 66 F C -0.513 175.267 175.800 -0.033 0.000 1.103 66 F CA -1.219 56.756 58.000 -0.041 0.000 0.979 66 F CB 1.175 40.105 39.000 -0.116 0.000 1.137 66 F HN 0.287 nan 8.300 nan 0.000 0.463 67 N N 1.951 120.652 118.700 0.003 0.000 2.399 67 N HA 0.493 5.226 4.740 -0.012 0.000 0.295 67 N C -1.214 174.180 175.510 -0.193 0.000 1.048 67 N CA -0.663 52.334 53.050 -0.089 0.000 0.886 67 N CB 2.335 40.773 38.487 -0.083 0.000 1.185 67 N HN 0.534 nan 8.380 nan 0.000 0.487 68 V N 1.946 121.592 119.914 -0.448 0.000 2.407 68 V HA 0.262 4.375 4.120 -0.012 0.000 0.278 68 V C 0.305 176.142 176.094 -0.430 0.000 1.037 68 V CA -0.546 61.389 62.300 -0.608 0.000 0.900 68 V CB 0.934 32.088 31.823 -1.115 0.000 0.983 68 V HN 0.539 nan 8.190 nan 0.000 0.459 69 E N 3.732 123.725 120.200 -0.345 0.000 2.214 69 E HA 0.608 4.951 4.350 -0.012 0.000 0.274 69 E C -1.432 174.969 176.600 -0.333 0.000 0.977 69 E CA -0.405 55.883 56.400 -0.187 0.000 0.827 69 E CB 1.988 31.616 29.700 -0.120 0.000 1.130 69 E HN 0.490 nan 8.360 nan 0.000 0.394 70 F N 0.571 120.511 119.950 -0.016 0.000 2.579 70 F HA 0.171 4.691 4.527 -0.011 0.000 0.324 70 F C 0.255 176.074 175.800 0.032 0.000 1.058 70 F CA -1.073 56.938 58.000 0.019 0.000 0.944 70 F CB 1.286 40.294 39.000 0.013 0.000 1.245 70 F HN 0.311 nan 8.300 nan 0.000 0.477 71 D N 1.450 121.976 120.400 0.209 0.000 2.371 71 D HA 0.083 4.716 4.640 -0.012 0.000 0.256 71 D C -0.161 176.248 176.300 0.182 0.000 1.193 71 D CA -0.073 54.019 54.000 0.154 0.000 0.881 71 D CB 0.519 41.386 40.800 0.111 0.000 1.143 71 D HN 0.531 nan 8.370 nan 0.000 0.473 72 D N 1.087 121.606 120.400 0.198 0.000 2.670 72 D HA -0.026 4.607 4.640 -0.012 0.000 0.255 72 D C 0.712 177.160 176.300 0.246 0.000 1.286 72 D CA -0.247 53.894 54.000 0.235 0.000 0.830 72 D CB -0.416 40.627 40.800 0.406 0.000 1.065 72 D HN 0.209 nan 8.370 nan 0.000 0.486 73 S N -1.051 114.752 115.700 0.172 0.000 2.561 73 S HA 0.036 4.499 4.470 -0.012 0.000 0.225 73 S C 0.732 175.403 174.600 0.117 0.000 0.977 73 S CA 0.124 58.416 58.200 0.154 0.000 0.926 73 S CB 0.024 63.289 63.200 0.108 0.000 0.769 73 S HN 0.301 nan 8.310 nan 0.000 0.533 74 Q N -0.187 119.665 119.800 0.087 0.000 2.534 74 Q HA 0.305 4.638 4.340 -0.012 0.000 0.290 74 Q C -1.877 174.131 176.000 0.014 0.000 0.991 74 Q CA -0.880 54.950 55.803 0.046 0.000 0.783 74 Q CB 1.184 29.948 28.738 0.043 0.000 1.470 74 Q HN 0.008 nan 8.270 nan 0.000 0.406 75 D N 1.655 122.049 120.400 -0.010 0.000 2.745 75 D HA 0.040 4.673 4.640 -0.012 0.000 0.229 75 D C 0.397 176.699 176.300 0.003 0.000 1.088 75 D CA 0.584 54.567 54.000 -0.028 0.000 1.054 75 D CB 0.304 41.081 40.800 -0.038 0.000 1.132 75 D HN 0.249 nan 8.370 nan 0.000 0.464 76 K N 0.233 120.646 120.400 0.022 0.000 2.017 76 K HA 0.145 4.458 4.320 -0.012 0.000 0.207 76 K C 0.709 177.345 176.600 0.059 0.000 1.035 76 K CA 0.486 56.800 56.287 0.044 0.000 0.947 76 K CB 0.304 32.843 32.500 0.064 0.000 0.749 76 K HN 0.136 nan 8.250 nan 0.000 0.443 77 A N 2.057 124.910 122.820 0.054 0.000 2.267 77 A HA 0.469 4.782 4.320 -0.012 0.000 0.315 77 A C -0.410 177.273 177.584 0.165 0.000 1.297 77 A CA -0.619 51.485 52.037 0.112 0.000 0.865 77 A CB 0.512 19.452 19.000 -0.100 0.000 1.165 77 A HN 0.120 nan 8.150 nan 0.000 0.513 78 V N 0.583 120.621 119.914 0.206 0.000 3.102 78 V HA 0.898 5.011 4.120 -0.012 0.000 0.312 78 V C -1.088 175.048 176.094 0.071 0.000 1.135 78 V CA -1.052 61.329 62.300 0.135 0.000 1.022 78 V CB 1.748 33.584 31.823 0.021 0.000 1.056 78 V HN 0.923 nan 8.190 nan 0.000 0.436 79 L N 2.093 123.308 121.223 -0.015 0.000 2.362 79 L HA 0.836 5.168 4.340 -0.012 0.000 0.275 79 L C -0.386 176.395 176.870 -0.148 0.000 0.998 79 L CA -0.020 54.689 54.840 -0.217 0.000 0.820 79 L CB 1.466 43.181 42.059 -0.574 0.000 1.270 79 L HN 0.969 nan 8.230 nan 0.000 0.415 80 K N 2.822 123.124 120.400 -0.163 0.000 2.469 80 K HA 0.897 5.210 4.320 -0.012 0.000 0.268 80 K C -0.304 176.210 176.600 -0.143 0.000 1.027 80 K CA -0.632 55.592 56.287 -0.105 0.000 0.893 80 K CB 1.789 34.252 32.500 -0.062 0.000 1.460 80 K HN 0.910 nan 8.250 nan 0.000 0.449 81 G N -0.032 108.708 108.800 -0.099 0.000 2.584 81 G HA2 0.080 4.033 3.960 -0.012 0.000 0.229 81 G HA3 0.080 4.033 3.960 -0.012 0.000 0.229 81 G C 0.478 175.302 174.900 -0.126 0.000 1.320 81 G CA 0.028 45.073 45.100 -0.091 0.000 0.891 81 G HN 1.298 nan 8.290 nan 0.000 0.573 82 G N -0.522 108.224 108.800 -0.089 0.000 2.634 82 G HA2 -0.061 3.892 3.960 -0.012 0.000 0.309 82 G HA3 -0.061 3.892 3.960 -0.012 0.000 0.309 82 G C -0.373 174.523 174.900 -0.006 0.000 1.265 82 G CA 1.814 46.870 45.100 -0.072 0.000 0.998 82 G HN 1.572 nan 8.290 nan 0.000 0.551 83 P HA 0.272 nan 4.420 nan 0.000 0.255 83 P C 0.646 177.918 177.300 -0.047 0.000 1.248 83 P CA 0.196 63.295 63.100 -0.001 0.000 0.807 83 P CB 0.002 31.720 31.700 0.029 0.000 1.150 84 L N 0.419 121.578 121.223 -0.106 0.000 2.375 84 L HA 0.359 4.692 4.340 -0.012 0.000 0.271 84 L C 0.389 177.269 176.870 0.017 0.000 1.107 84 L CA -0.292 54.495 54.840 -0.087 0.000 0.806 84 L CB 0.471 42.386 42.059 -0.241 0.000 1.146 84 L HN -0.222 nan 8.230 nan 0.000 0.447 85 D N 2.074 122.532 120.400 0.097 0.000 2.344 85 D HA 0.563 5.196 4.640 -0.012 0.000 0.239 85 D C 0.314 176.681 176.300 0.112 0.000 1.064 85 D CA 0.307 54.352 54.000 0.076 0.000 0.829 85 D CB 2.004 42.834 40.800 0.049 0.000 1.129 85 D HN 0.768 nan 8.370 nan 0.000 0.506 86 G N 1.774 110.606 108.800 0.053 0.000 2.566 86 G HA2 -0.132 3.821 3.960 -0.012 0.000 0.599 86 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.599 86 G C -0.669 174.263 174.900 0.054 0.000 1.292 86 G CA -0.919 44.179 45.100 -0.003 0.000 0.922 86 G HN 0.410 nan 8.290 nan 0.000 0.514 87 T N 0.905 115.419 114.554 -0.066 0.000 2.794 87 T HA 0.632 4.975 4.350 -0.012 0.000 0.280 87 T C -1.141 173.464 174.700 -0.160 0.000 0.987 87 T CA 0.016 62.086 62.100 -0.051 0.000 0.993 87 T CB 1.040 69.842 68.868 -0.111 0.000 0.939 87 T HN 0.490 nan 8.240 nan 0.000 0.449 88 Y N 1.838 122.038 120.300 -0.167 0.000 2.341 88 Y HA 0.490 5.032 4.550 -0.013 0.000 0.338 88 Y C 0.752 176.556 175.900 -0.161 0.000 0.965 88 Y CA -1.114 56.883 58.100 -0.171 0.000 1.108 88 Y CB 1.264 39.658 38.460 -0.111 0.000 1.180 88 Y HN 0.353 nan 8.280 nan 0.000 0.458 89 R N 2.456 122.792 120.500 -0.273 0.000 2.368 89 R HA 0.398 4.731 4.340 -0.012 0.000 0.302 89 R C -0.953 175.308 176.300 -0.065 0.000 1.002 89 R CA -1.162 54.788 56.100 -0.249 0.000 0.929 89 R CB 1.242 31.193 30.300 -0.581 0.000 1.073 89 R HN 0.559 nan 8.270 nan 0.000 0.464 90 L N 4.299 125.518 121.223 -0.006 0.000 2.410 90 L HA 0.099 4.432 4.340 -0.012 0.000 0.273 90 L C 0.479 177.306 176.870 -0.072 0.000 1.144 90 L CA 0.867 55.552 54.840 -0.258 0.000 0.863 90 L CB 0.548 42.302 42.059 -0.509 0.000 1.140 90 L HN 0.810 nan 8.230 nan 0.000 0.463 91 I N 2.373 122.957 120.570 0.024 0.000 4.124 91 I HA 0.200 4.363 4.170 -0.012 0.000 0.311 91 I C -0.350 175.873 176.117 0.177 0.000 1.259 91 I CA -0.007 61.393 61.300 0.168 0.000 1.315 91 I CB 0.309 38.434 38.000 0.210 0.000 1.223 91 I HN 0.882 nan 8.210 nan 0.000 0.441 92 Q N 0.583 120.460 119.800 0.127 0.000 2.575 92 Q HA 0.426 4.759 4.340 -0.012 0.000 0.290 92 Q C -1.235 174.887 176.000 0.204 0.000 0.963 92 Q CA -0.800 55.115 55.803 0.187 0.000 0.783 92 Q CB 1.557 30.339 28.738 0.074 0.000 1.467 92 Q HN 0.169 nan 8.270 nan 0.000 0.402 93 F N -1.242 118.811 119.950 0.172 0.000 2.603 93 F HA 0.916 5.440 4.527 -0.005 0.000 0.317 93 F C -0.803 174.977 175.800 -0.034 0.000 1.066 93 F CA -0.633 57.361 58.000 -0.010 0.000 0.941 93 F CB 1.935 40.892 39.000 -0.072 0.000 1.291 93 F HN 0.877 nan 8.300 nan 0.000 0.472 94 H N -0.679 118.434 119.070 0.072 0.000 2.948 94 H HA 0.605 5.157 4.556 -0.007 0.000 0.315 94 H C -2.295 172.828 175.328 -0.341 0.000 1.360 94 H CA -1.135 54.808 56.048 -0.175 0.000 1.125 94 H CB 1.658 31.333 29.762 -0.145 0.000 1.844 94 H HN 0.659 nan 8.280 nan 0.000 0.529 95 F N -0.020 119.857 119.950 -0.121 0.000 2.598 95 F HA 0.463 4.979 4.527 -0.019 0.000 0.327 95 F C 0.284 176.112 175.800 0.047 0.000 1.057 95 F CA -0.671 57.362 58.000 0.055 0.000 0.957 95 F CB 1.827 40.918 39.000 0.151 0.000 1.278 95 F HN 0.403 nan 8.300 nan 0.000 0.484 96 H N 0.120 119.493 119.070 0.504 0.000 2.538 96 H HA 0.401 4.954 4.556 -0.005 0.000 0.353 96 H C -1.391 174.270 175.328 0.556 0.000 1.109 96 H CA -0.893 55.358 56.048 0.338 0.000 1.192 96 H CB 2.072 31.997 29.762 0.270 0.000 1.555 96 H HN 0.818 nan 8.280 nan 0.000 0.518 97 W N 1.183 122.737 121.300 0.425 0.000 3.018 97 W HA 0.664 5.306 4.660 -0.030 0.000 0.352 97 W C -0.869 175.883 176.519 0.387 0.000 1.230 97 W CA -1.349 56.219 57.345 0.372 0.000 1.162 97 W CB 0.524 30.231 29.460 0.411 0.000 1.483 97 W HN 0.701 nan 8.180 nan 0.000 0.584 98 G N -0.246 108.862 108.800 0.514 0.000 2.601 98 G HA2 0.434 4.387 3.960 -0.012 0.000 0.317 98 G HA3 0.434 4.387 3.960 -0.012 0.000 0.317 98 G C 0.203 175.338 174.900 0.391 0.000 1.246 98 G CA -0.431 44.923 45.100 0.424 0.000 1.012 98 G HN 0.905 nan 8.290 nan 0.000 0.494 99 S N -1.400 114.485 115.700 0.307 0.000 2.501 99 S HA 0.264 4.727 4.470 -0.012 0.000 0.220 99 S C 0.626 175.336 174.600 0.183 0.000 0.997 99 S CA 0.132 58.473 58.200 0.235 0.000 0.919 99 S CB -0.286 63.028 63.200 0.189 0.000 0.778 99 S HN 0.298 nan 8.310 nan 0.000 0.523 100 L N 0.749 122.075 121.223 0.172 0.000 2.350 100 L HA 0.526 4.859 4.340 -0.012 0.000 0.260 100 L C -0.043 176.885 176.870 0.097 0.000 1.015 100 L CA -0.842 54.067 54.840 0.115 0.000 0.821 100 L CB 1.321 43.435 42.059 0.092 0.000 1.370 100 L HN -0.219 nan 8.230 nan 0.000 0.416 101 D N 0.953 121.389 120.400 0.061 0.000 2.348 101 D HA -0.041 4.592 4.640 -0.012 0.000 0.216 101 D C 1.622 177.934 176.300 0.019 0.000 0.970 101 D CA 0.978 55.005 54.000 0.046 0.000 0.889 101 D CB 0.136 40.951 40.800 0.024 0.000 0.912 101 D HN 0.793 nan 8.370 nan 0.000 0.524 102 G N 0.035 108.838 108.800 0.005 0.000 3.181 102 G HA2 0.038 3.991 3.960 -0.012 0.000 0.219 102 G HA3 0.038 3.991 3.960 -0.012 0.000 0.219 102 G C 0.393 175.246 174.900 -0.079 0.000 1.182 102 G CA -0.146 44.928 45.100 -0.044 0.000 0.791 102 G HN 0.310 nan 8.290 nan 0.000 0.537 103 Q N -3.112 116.653 119.800 -0.058 0.000 2.534 103 Q HA 0.595 4.928 4.340 -0.012 0.000 0.290 103 Q C 0.077 175.966 176.000 -0.185 0.000 0.991 103 Q CA -0.484 55.199 55.803 -0.199 0.000 0.783 103 Q CB 1.444 30.100 28.738 -0.137 0.000 1.470 103 Q HN 0.409 nan 8.270 nan 0.000 0.406 104 G N 0.534 108.996 108.800 -0.563 0.000 3.211 104 G HA2 -0.162 3.791 3.960 -0.012 0.000 0.202 104 G HA3 -0.162 3.791 3.960 -0.012 0.000 0.202 104 G C 0.088 174.889 174.900 -0.165 0.000 1.035 104 G CA 0.123 45.078 45.100 -0.243 0.000 0.846 104 G HN 1.132 nan 8.290 nan 0.000 0.464 105 S N 0.345 115.966 115.700 -0.131 0.000 2.614 105 S HA 0.624 5.087 4.470 -0.012 0.000 0.265 105 S C 0.836 175.433 174.600 -0.005 0.000 1.303 105 S CA 0.566 58.839 58.200 0.122 0.000 1.000 105 S CB 2.043 65.475 63.200 0.387 0.000 0.935 105 S HN 0.339 nan 8.310 nan 0.000 0.551 106 E N 0.381 120.674 120.200 0.155 0.000 2.110 106 E HA 0.053 4.396 4.350 -0.012 0.000 0.193 106 E C -0.073 176.514 176.600 -0.022 0.000 0.950 106 E CA 0.400 56.837 56.400 0.062 0.000 0.840 106 E CB -0.199 29.489 29.700 -0.019 0.000 0.809 106 E HN 0.759 nan 8.360 nan 0.000 0.465 107 H N 0.741 119.917 119.070 0.177 0.000 2.679 107 H HA 0.137 4.685 4.556 -0.012 0.000 0.369 107 H C 0.171 175.627 175.328 0.214 0.000 1.178 107 H CA 0.528 56.682 56.048 0.178 0.000 1.419 107 H CB 0.893 30.802 29.762 0.246 0.000 1.458 107 H HN 0.026 nan 8.280 nan 0.000 0.605 108 T N -1.352 113.305 114.554 0.171 0.000 2.916 108 T HA 0.627 4.970 4.350 -0.012 0.000 0.292 108 T C -0.928 173.734 174.700 -0.063 0.000 1.055 108 T CA -1.018 61.079 62.100 -0.004 0.000 1.009 108 T CB 1.214 70.032 68.868 -0.084 0.000 1.118 108 T HN 0.277 nan 8.240 nan 0.000 0.497 109 V N 2.156 121.980 119.914 -0.149 0.000 2.407 109 V HA 0.358 4.471 4.120 -0.012 0.000 0.291 109 V C -0.592 175.417 176.094 -0.143 0.000 1.018 109 V CA -0.730 61.467 62.300 -0.173 0.000 0.842 109 V CB 0.901 32.657 31.823 -0.112 0.000 0.996 109 V HN 1.108 nan 8.190 nan 0.000 0.426 110 D N 5.023 125.339 120.400 -0.139 0.000 2.692 110 D HA -0.188 4.444 4.640 -0.012 0.000 0.233 110 D C 1.049 177.297 176.300 -0.087 0.000 1.172 110 D CA 0.980 54.928 54.000 -0.086 0.000 0.636 110 D CB -0.477 40.295 40.800 -0.047 0.000 1.028 110 D HN 0.868 nan 8.370 nan 0.000 0.419 111 K N -2.973 117.366 120.400 -0.102 0.000 3.529 111 K HA -0.280 4.033 4.320 -0.012 0.000 0.313 111 K C 0.576 177.093 176.600 -0.139 0.000 1.316 111 K CA 1.251 57.477 56.287 -0.102 0.000 0.988 111 K CB -1.368 31.087 32.500 -0.075 0.000 1.252 111 K HN 0.548 nan 8.250 nan 0.000 0.438 112 K N 2.363 122.656 120.400 -0.179 0.000 2.339 112 K HA 0.133 4.446 4.320 -0.012 0.000 0.286 112 K C -0.275 176.118 176.600 -0.344 0.000 1.050 112 K CA 0.082 56.205 56.287 -0.273 0.000 0.956 112 K CB 0.556 32.851 32.500 -0.342 0.000 0.990 112 K HN 0.005 nan 8.250 nan 0.000 0.475 113 K N 3.027 123.218 120.400 -0.348 0.000 2.130 113 K HA 0.213 4.526 4.320 -0.012 0.000 0.268 113 K C -0.899 175.449 176.600 -0.420 0.000 0.983 113 K CA -0.624 55.469 56.287 -0.322 0.000 0.893 113 K CB 0.923 33.241 32.500 -0.303 0.000 1.066 113 K HN 0.379 nan 8.250 nan 0.000 0.450 114 Y N -0.332 119.860 120.300 -0.180 0.000 2.519 114 Y HA 0.238 4.780 4.550 -0.013 0.000 0.324 114 Y C 1.253 177.147 175.900 -0.009 0.000 1.214 114 Y CA -0.261 57.791 58.100 -0.080 0.000 1.260 114 Y CB 1.328 39.776 38.460 -0.020 0.000 1.311 114 Y HN 0.740 nan 8.280 nan 0.000 0.505 115 A N 0.820 123.778 122.820 0.230 0.000 2.015 115 A HA 0.379 4.692 4.320 -0.012 0.000 0.219 115 A C 0.728 178.469 177.584 0.261 0.000 1.163 115 A CA 1.621 53.763 52.037 0.175 0.000 0.646 115 A CB -0.512 18.572 19.000 0.139 0.000 0.806 115 A HN 0.757 nan 8.150 nan 0.000 0.448 116 A N -1.744 121.280 122.820 0.341 0.000 2.564 116 A HA 0.657 4.970 4.320 -0.012 0.000 0.291 116 A C -1.073 176.786 177.584 0.459 0.000 1.102 116 A CA -0.238 52.070 52.037 0.452 0.000 0.660 116 A CB 0.672 19.995 19.000 0.537 0.000 1.283 116 A HN 0.210 nan 8.150 nan 0.000 0.430 117 E N 0.000 120.481 120.200 0.468 0.000 2.290 117 E HA 0.507 4.850 4.350 -0.012 0.000 0.274 117 E C -1.983 174.709 176.600 0.152 0.000 0.889 117 E CA -0.661 55.914 56.400 0.291 0.000 0.760 117 E CB 1.761 31.601 29.700 0.232 0.000 1.206 117 E HN 0.767 nan 8.360 nan 0.000 0.419 118 L N 4.612 125.855 121.223 0.034 0.000 2.289 118 L HA 0.420 4.753 4.340 -0.012 0.000 0.285 118 L C -1.469 175.307 176.870 -0.158 0.000 1.049 118 L CA -0.050 54.615 54.840 -0.290 0.000 0.804 118 L CB 0.922 42.825 42.059 -0.261 0.000 1.195 118 L HN 0.627 nan 8.230 nan 0.000 0.428 119 H N 5.396 124.292 119.070 -0.290 0.000 2.587 119 H HA 0.489 5.037 4.556 -0.013 0.000 0.325 119 H C -1.075 174.130 175.328 -0.205 0.000 1.012 119 H CA -0.871 55.072 56.048 -0.176 0.000 1.213 119 H CB 1.464 31.123 29.762 -0.171 0.000 1.431 119 H HN 0.500 nan 8.280 nan 0.000 0.492 120 L N 4.577 125.842 121.223 0.070 0.000 2.262 120 L HA 0.278 4.611 4.340 -0.012 0.000 0.288 120 L C -0.462 176.405 176.870 -0.005 0.000 1.035 120 L CA -0.625 54.236 54.840 0.036 0.000 0.820 120 L CB 1.230 43.344 42.059 0.092 0.000 1.204 120 L HN 0.358 nan 8.230 nan 0.000 0.424 121 V N 2.873 122.748 119.914 -0.066 0.000 2.439 121 V HA 0.422 4.535 4.120 -0.012 0.000 0.282 121 V C -0.542 175.510 176.094 -0.070 0.000 1.039 121 V CA -0.613 61.711 62.300 0.040 0.000 0.913 121 V CB 1.057 32.991 31.823 0.186 0.000 0.983 121 V HN 0.657 nan 8.190 nan 0.000 0.460 122 H N 3.213 122.397 119.070 0.190 0.000 2.768 122 H HA 0.652 5.202 4.556 -0.009 0.000 0.371 122 H C -0.837 174.753 175.328 0.437 0.000 1.151 122 H CA -0.706 55.489 56.048 0.245 0.000 1.165 122 H CB 1.614 31.464 29.762 0.147 0.000 1.722 122 H HN 0.786 nan 8.280 nan 0.000 0.543 123 W N 1.095 122.636 121.300 0.402 0.000 2.864 123 W HA 0.459 5.112 4.660 -0.012 0.000 0.343 123 W C -0.904 175.627 176.519 0.019 0.000 1.109 123 W CA -0.879 56.633 57.345 0.279 0.000 1.192 123 W CB 1.142 30.788 29.460 0.310 0.000 1.426 123 W HN 0.454 nan 8.180 nan 0.000 0.529 124 N N 2.771 121.464 118.700 -0.011 0.000 2.405 124 N HA 0.068 4.801 4.740 -0.012 0.000 0.260 124 N C 0.417 175.822 175.510 -0.175 0.000 1.152 124 N CA 0.381 53.078 53.050 -0.589 0.000 0.948 124 N CB 0.931 39.085 38.487 -0.555 0.000 1.111 124 N HN 0.521 nan 8.380 nan 0.000 0.485 128 Y N 1.835 122.193 120.300 0.097 0.000 2.461 128 Y HA 0.274 4.817 4.550 -0.012 0.000 0.277 128 Y C 1.819 177.792 175.900 0.120 0.000 1.182 128 Y CA 0.327 58.477 58.100 0.084 0.000 1.276 128 Y CB 1.178 39.667 38.460 0.049 0.000 1.087 128 Y HN 0.452 nan 8.280 nan 0.000 0.519 129 G N 1.051 110.050 108.800 0.332 0.000 2.609 129 G HA2 -0.386 3.567 3.960 -0.012 0.000 0.235 129 G HA3 -0.386 3.567 3.960 -0.012 0.000 0.235 129 G C -0.086 174.940 174.900 0.210 0.000 1.177 129 G CA 0.848 46.106 45.100 0.264 0.000 0.707 129 G HN 0.535 nan 8.290 nan 0.000 0.513 130 D N -1.958 118.411 120.400 -0.051 0.000 2.570 130 D HA 0.596 5.229 4.640 -0.012 0.000 0.244 130 D C 0.617 176.449 176.300 -0.781 0.000 1.178 130 D CA -0.444 53.273 54.000 -0.472 0.000 0.881 130 D CB 0.245 40.918 40.800 -0.211 0.000 1.453 130 D HN 0.203 nan 8.370 nan 0.000 0.447 131 F N 1.033 120.230 119.950 -1.256 0.000 2.126 131 F HA 0.047 4.569 4.527 -0.009 0.000 0.299 131 F C 2.152 177.699 175.800 -0.421 0.000 1.096 131 F CA 2.361 59.769 58.000 -0.986 0.000 1.255 131 F CB -0.374 38.108 39.000 -0.862 0.000 0.997 131 F HN 0.533 nan 8.300 nan 0.000 0.479 132 G N -0.430 108.225 108.800 -0.243 0.000 2.432 132 G HA2 -0.273 3.679 3.960 -0.012 0.000 0.219 132 G HA3 -0.273 3.679 3.960 -0.012 0.000 0.219 132 G C 1.700 176.447 174.900 -0.255 0.000 1.135 132 G CA 0.854 45.831 45.100 -0.206 0.000 0.767 132 G HN 0.336 nan 8.290 nan 0.000 0.550 133 K N 0.150 120.411 120.400 -0.231 0.000 2.116 133 K HA 0.278 4.591 4.320 -0.012 0.000 0.203 133 K C 2.862 179.281 176.600 -0.302 0.000 1.052 133 K CA 0.797 56.968 56.287 -0.194 0.000 0.952 133 K CB -0.153 32.300 32.500 -0.078 0.000 0.729 133 K HN 0.192 nan 8.250 nan 0.000 0.446 134 A N 0.765 123.414 122.820 -0.285 0.000 1.940 134 A HA -0.147 4.166 4.320 -0.012 0.000 0.219 134 A C 2.118 179.474 177.584 -0.380 0.000 1.176 134 A CA 1.890 53.763 52.037 -0.274 0.000 0.631 134 A CB -0.885 18.127 19.000 0.019 0.000 0.814 134 A HN 0.240 nan 8.150 nan 0.000 0.446 135 V N -2.748 116.880 119.914 -0.477 0.000 3.305 135 V HA -0.124 3.989 4.120 -0.012 0.000 0.269 135 V C 1.477 177.415 176.094 -0.260 0.000 1.157 135 V CA 1.854 63.922 62.300 -0.387 0.000 1.157 135 V CB -0.952 30.605 31.823 -0.443 0.000 0.772 135 V HN 0.631 nan 8.190 nan 0.000 0.498 136 Q N -0.001 119.633 119.800 -0.277 0.000 2.360 136 Q HA 0.226 4.559 4.340 -0.012 0.000 0.202 136 Q C 0.041 175.896 176.000 -0.242 0.000 0.915 136 Q CA 0.044 55.718 55.803 -0.215 0.000 0.943 136 Q CB 0.340 28.964 28.738 -0.191 0.000 1.064 136 Q HN 0.643 nan 8.270 nan 0.000 0.511 137 Q N 0.243 119.848 119.800 -0.324 0.000 2.306 137 Q HA 0.214 4.547 4.340 -0.012 0.000 0.265 137 Q C -1.931 173.985 176.000 -0.140 0.000 1.022 137 Q CA -2.244 53.369 55.803 -0.316 0.000 0.853 137 Q CB 1.222 29.524 28.738 -0.727 0.000 1.327 137 Q HN -0.092 nan 8.270 nan 0.000 0.449 138 P HA -0.119 nan 4.420 nan 0.000 0.222 138 P C 0.090 177.416 177.300 0.044 0.000 1.147 138 P CA 1.234 64.336 63.100 0.003 0.000 0.790 138 P CB 0.342 32.056 31.700 0.025 0.000 0.780 139 D N -1.583 118.874 120.400 0.094 0.000 2.670 139 D HA 0.165 4.797 4.640 -0.012 0.000 0.255 139 D C 1.481 177.948 176.300 0.278 0.000 1.286 139 D CA -0.507 53.603 54.000 0.184 0.000 0.830 139 D CB -0.868 40.064 40.800 0.219 0.000 1.065 139 D HN 0.021 nan 8.370 nan 0.000 0.486 140 G N 0.048 108.936 108.800 0.148 0.000 2.494 140 G HA2 0.170 4.123 3.960 -0.012 0.000 0.216 140 G HA3 0.170 4.123 3.960 -0.012 0.000 0.216 140 G C 0.562 175.624 174.900 0.270 0.000 1.140 140 G CA 0.110 45.313 45.100 0.172 0.000 0.801 140 G HN 0.267 nan 8.290 nan 0.000 0.536 141 L N 0.186 121.544 121.223 0.225 0.000 2.341 141 L HA 0.745 5.078 4.340 -0.012 0.000 0.267 141 L C -0.639 176.308 176.870 0.129 0.000 1.009 141 L CA -1.072 53.915 54.840 0.246 0.000 0.819 141 L CB 2.373 44.479 42.059 0.078 0.000 1.323 141 L HN 0.047 nan 8.230 nan 0.000 0.425 142 A N 2.300 125.158 122.820 0.064 0.000 2.353 142 A HA 0.733 5.046 4.320 -0.012 0.000 0.299 142 A C -1.110 176.356 177.584 -0.196 0.000 1.089 142 A CA -0.436 51.428 52.037 -0.289 0.000 0.736 142 A CB 1.611 20.184 19.000 -0.711 0.000 1.195 142 A HN 0.342 nan 8.150 nan 0.000 0.447 143 V N 3.328 122.961 119.914 -0.468 0.000 2.417 143 V HA 0.364 4.477 4.120 -0.012 0.000 0.291 143 V C -0.523 175.401 176.094 -0.284 0.000 1.024 143 V CA -0.593 61.441 62.300 -0.444 0.000 0.861 143 V CB 1.391 32.589 31.823 -1.043 0.000 0.985 143 V HN 0.804 nan 8.190 nan 0.000 0.436 144 L N 4.966 126.172 121.223 -0.029 0.000 2.281 144 L HA 0.747 5.080 4.340 -0.012 0.000 0.285 144 L C 0.613 177.562 176.870 0.132 0.000 1.074 144 L CA 0.399 55.254 54.840 0.025 0.000 0.817 144 L CB 0.760 42.861 42.059 0.070 0.000 1.168 144 L HN 0.738 nan 8.230 nan 0.000 0.434 145 G N 6.238 115.143 108.800 0.174 0.000 2.372 145 G HA2 0.650 4.603 3.960 -0.012 0.000 0.323 145 G HA3 0.650 4.603 3.960 -0.012 0.000 0.323 145 G C -0.989 173.873 174.900 -0.064 0.000 1.152 145 G CA -0.393 44.839 45.100 0.221 0.000 0.906 145 G HN 0.564 nan 8.290 nan 0.000 0.460 146 I N 1.584 122.096 120.570 -0.097 0.000 2.499 146 I HA 0.327 4.490 4.170 -0.012 0.000 0.288 146 I C -0.803 175.211 176.117 -0.172 0.000 1.048 146 I CA -0.674 60.532 61.300 -0.157 0.000 1.062 146 I CB 2.099 40.079 38.000 -0.035 0.000 1.238 146 I HN 0.258 nan 8.210 nan 0.000 0.426 147 F N 5.928 125.856 119.950 -0.036 0.000 2.389 147 F HA 0.384 4.903 4.527 -0.013 0.000 0.337 147 F C -0.073 175.672 175.800 -0.091 0.000 1.112 147 F CA -0.413 57.487 58.000 -0.168 0.000 1.192 147 F CB 0.566 39.120 39.000 -0.743 0.000 1.185 147 F HN 0.125 nan 8.300 nan 0.000 0.552 148 L N 3.224 124.594 121.223 0.244 0.000 2.333 148 L HA 0.438 4.771 4.340 -0.012 0.000 0.280 148 L C -0.318 176.703 176.870 0.251 0.000 1.004 148 L CA -0.785 54.183 54.840 0.213 0.000 0.820 148 L CB 1.586 43.786 42.059 0.236 0.000 1.247 148 L HN 0.583 nan 8.230 nan 0.000 0.416 149 K N 1.904 122.429 120.400 0.208 0.000 2.281 149 K HA 0.808 5.121 4.320 -0.012 0.000 0.242 149 K C -1.072 175.594 176.600 0.110 0.000 0.971 149 K CA -0.948 55.474 56.287 0.227 0.000 0.834 149 K CB 1.976 34.641 32.500 0.275 0.000 1.181 149 K HN 0.142 nan 8.250 nan 0.000 0.435 150 V N 1.674 121.635 119.914 0.078 0.000 2.461 150 V HA 0.479 4.591 4.120 -0.012 0.000 0.275 150 V C 0.558 176.668 176.094 0.027 0.000 1.047 150 V CA 0.665 62.982 62.300 0.028 0.000 0.955 150 V CB 0.369 32.197 31.823 0.009 0.000 0.988 150 V HN 1.102 nan 8.190 nan 0.000 0.471 151 G N 3.597 112.405 108.800 0.014 0.000 2.947 151 G HA2 0.296 4.249 3.960 -0.012 0.000 0.115 151 G HA3 0.296 4.249 3.960 -0.012 0.000 0.115 151 G C -0.084 174.818 174.900 0.005 0.000 1.214 151 G CA 0.265 45.373 45.100 0.014 0.000 1.324 151 G HN 0.792 nan 8.290 nan 0.000 0.645 152 S N 0.373 116.079 115.700 0.010 0.000 2.608 152 S HA 0.645 5.108 4.470 -0.012 0.000 0.261 152 S C 0.576 175.177 174.600 0.001 0.000 1.314 152 S CA 0.397 58.600 58.200 0.005 0.000 0.992 152 S CB 1.179 64.385 63.200 0.010 0.000 0.935 152 S HN 1.767 nan 8.310 nan 0.000 0.564 153 A N 0.534 123.353 122.820 -0.001 0.000 2.371 153 A HA 0.524 4.837 4.320 -0.012 0.000 0.257 153 A C 0.150 177.743 177.584 0.015 0.000 1.089 153 A CA -0.502 51.533 52.037 -0.003 0.000 0.794 153 A CB 0.009 19.008 19.000 -0.003 0.000 1.029 153 A HN 0.741 nan 8.150 nan 0.000 0.488 154 K N 2.719 123.133 120.400 0.024 0.000 2.281 154 K HA 0.454 4.767 4.320 -0.012 0.000 0.272 154 K C -2.201 174.439 176.600 0.067 0.000 1.048 154 K CA -2.131 54.187 56.287 0.051 0.000 0.898 154 K CB 1.147 33.691 32.500 0.073 0.000 1.128 154 K HN 0.291 nan 8.250 nan 0.000 0.460 155 P HA -0.113 nan 4.420 nan 0.000 0.215 155 P C 1.013 178.377 177.300 0.106 0.000 1.157 155 P CA 1.204 64.344 63.100 0.066 0.000 0.868 155 P CB 0.153 31.881 31.700 0.047 0.000 0.788 156 G N -0.347 108.523 108.800 0.116 0.000 2.499 156 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.221 156 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.221 156 G C 1.365 176.462 174.900 0.329 0.000 1.109 156 G CA 0.439 45.639 45.100 0.165 0.000 0.749 156 G HN 0.255 nan 8.290 nan 0.000 0.568 157 L N -0.378 121.010 121.223 0.276 0.000 2.446 157 L HA 0.285 4.618 4.340 -0.012 0.000 0.219 157 L C 2.516 179.542 176.870 0.259 0.000 1.116 157 L CA 1.045 56.077 54.840 0.319 0.000 0.844 157 L CB 0.033 42.220 42.059 0.213 0.000 0.970 157 L HN 0.181 nan 8.230 nan 0.000 0.457 158 Q N 0.293 120.212 119.800 0.198 0.000 2.170 158 Q HA -0.252 4.081 4.340 -0.012 0.000 0.203 158 Q C 2.203 178.304 176.000 0.167 0.000 0.976 158 Q CA 1.841 57.725 55.803 0.136 0.000 0.858 158 Q CB -0.173 28.621 28.738 0.094 0.000 0.907 158 Q HN 0.505 nan 8.270 nan 0.000 0.433 159 K N -1.041 119.518 120.400 0.265 0.000 2.103 159 K HA -0.136 4.177 4.320 -0.012 0.000 0.207 159 K C 1.701 178.498 176.600 0.329 0.000 1.048 159 K CA 1.499 57.973 56.287 0.311 0.000 0.930 159 K CB -0.040 32.721 32.500 0.434 0.000 0.716 159 K HN 0.135 nan 8.250 nan 0.000 0.444 160 V N 0.337 120.409 119.914 0.262 0.000 2.307 160 V HA -0.206 3.907 4.120 -0.012 0.000 0.245 160 V C 2.265 178.290 176.094 -0.116 0.000 1.045 160 V CA 1.483 63.777 62.300 -0.009 0.000 1.024 160 V CB -0.133 31.714 31.823 0.040 0.000 0.651 160 V HN 0.164 nan 8.190 nan 0.000 0.449 161 V N 0.253 120.167 119.914 0.000 0.000 2.392 161 V HA -0.272 3.841 4.120 -0.012 0.000 0.249 161 V C 2.212 178.263 176.094 -0.071 0.000 1.059 161 V CA 2.198 64.475 62.300 -0.039 0.000 1.051 161 V CB -0.672 31.154 31.823 0.004 0.000 0.658 161 V HN 0.558 nan 8.190 nan 0.000 0.455 162 D N -0.680 119.712 120.400 -0.014 0.000 2.269 162 D HA -0.080 4.553 4.640 -0.012 0.000 0.208 162 D C 1.796 178.071 176.300 -0.043 0.000 0.963 162 D CA 0.937 54.928 54.000 -0.014 0.000 0.864 162 D CB 0.168 40.987 40.800 0.032 0.000 0.936 162 D HN 0.379 nan 8.370 nan 0.000 0.505 163 V N 0.563 120.431 119.914 -0.077 0.000 3.649 163 V HA 0.062 4.175 4.120 -0.012 0.000 0.275 163 V C 1.774 177.740 176.094 -0.214 0.000 1.281 163 V CA 0.234 62.469 62.300 -0.109 0.000 1.143 163 V CB -0.294 31.486 31.823 -0.071 0.000 0.892 163 V HN 0.120 nan 8.190 nan 0.000 0.441 164 L N 0.609 121.670 121.223 -0.269 0.000 2.201 164 L HA -0.097 4.236 4.340 -0.012 0.000 0.212 164 L C 2.122 178.864 176.870 -0.213 0.000 1.105 164 L CA 1.806 56.439 54.840 -0.345 0.000 0.775 164 L CB -0.561 41.260 42.059 -0.398 0.000 0.913 164 L HN 0.503 nan 8.230 nan 0.000 0.440 165 D N -1.425 118.889 120.400 -0.144 0.000 2.264 165 D HA -0.138 4.495 4.640 -0.012 0.000 0.208 165 D C 1.913 178.161 176.300 -0.087 0.000 0.966 165 D CA 0.738 54.680 54.000 -0.096 0.000 0.864 165 D CB -0.228 40.532 40.800 -0.067 0.000 0.933 165 D HN 0.046 nan 8.370 nan 0.000 0.499 166 S N -0.073 115.568 115.700 -0.100 0.000 2.522 166 S HA 0.077 4.540 4.470 -0.012 0.000 0.227 166 S C 1.320 175.864 174.600 -0.093 0.000 0.986 166 S CA 0.224 58.375 58.200 -0.082 0.000 0.929 166 S CB -0.369 62.787 63.200 -0.074 0.000 0.769 166 S HN 0.571 nan 8.310 nan 0.000 0.529 167 I N -1.812 118.684 120.570 -0.124 0.000 3.083 167 I HA 0.459 4.622 4.170 -0.012 0.000 0.336 167 I C 0.797 176.858 176.117 -0.093 0.000 1.497 167 I CA -0.479 60.753 61.300 -0.112 0.000 0.936 167 I CB 0.424 38.332 38.000 -0.153 0.000 1.671 167 I HN -0.158 nan 8.210 nan 0.000 0.535 168 K N 1.574 121.930 120.400 -0.073 0.000 2.147 168 K HA -0.019 4.293 4.320 -0.012 0.000 0.205 168 K C 0.704 177.290 176.600 -0.022 0.000 1.049 168 K CA 1.774 58.029 56.287 -0.052 0.000 0.936 168 K CB 0.146 32.621 32.500 -0.041 0.000 0.722 168 K HN 0.707 nan 8.250 nan 0.000 0.446 169 T N -1.736 112.808 114.554 -0.017 0.000 2.942 169 T HA 0.241 4.584 4.350 -0.012 0.000 0.289 169 T C -0.633 174.068 174.700 0.002 0.000 1.044 169 T CA -1.115 60.987 62.100 0.003 0.000 1.023 169 T CB 1.839 70.709 68.868 0.003 0.000 1.123 169 T HN 0.047 nan 8.240 nan 0.000 0.512 170 K N 0.025 120.435 120.400 0.017 0.000 2.484 170 K HA 0.327 4.640 4.320 -0.012 0.000 0.280 170 K C 1.373 177.963 176.600 -0.017 0.000 1.013 170 K CA 1.179 57.469 56.287 0.006 0.000 1.029 170 K CB -0.548 31.960 32.500 0.014 0.000 0.902 170 K HN 1.141 nan 8.250 nan 0.000 0.481 171 G N 2.920 111.703 108.800 -0.029 0.000 2.199 171 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.254 171 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.254 171 G C -0.226 174.652 174.900 -0.036 0.000 0.982 171 G CA -0.045 45.034 45.100 -0.035 0.000 0.632 171 G HN 0.555 nan 8.290 nan 0.000 0.529 172 K N 1.253 121.630 120.400 -0.037 0.000 2.270 172 K HA 0.584 4.897 4.320 -0.012 0.000 0.276 172 K C 0.484 177.051 176.600 -0.057 0.000 1.023 172 K CA 0.611 56.872 56.287 -0.044 0.000 0.955 172 K CB 1.512 33.984 32.500 -0.047 0.000 0.975 172 K HN 0.801 nan 8.250 nan 0.000 0.471 173 S N -0.288 115.378 115.700 -0.057 0.000 2.588 173 S HA 0.846 5.309 4.470 -0.012 0.000 0.275 173 S C -1.244 173.319 174.600 -0.061 0.000 1.130 173 S CA -0.959 57.201 58.200 -0.067 0.000 0.855 173 S CB 2.193 65.359 63.200 -0.058 0.000 1.116 173 S HN 0.617 nan 8.310 nan 0.000 0.472 174 A N 1.142 123.922 122.820 -0.067 0.000 2.515 174 A HA 0.699 5.012 4.320 -0.012 0.000 0.298 174 A C -1.312 176.273 177.584 0.001 0.000 1.059 174 A CA -0.845 51.170 52.037 -0.035 0.000 0.698 174 A CB 0.905 19.880 19.000 -0.041 0.000 1.289 174 A HN 0.806 nan 8.150 nan 0.000 0.404 175 D N 0.519 120.932 120.400 0.022 0.000 2.488 175 D HA 0.260 4.893 4.640 -0.012 0.000 0.238 175 D C -1.078 175.306 176.300 0.140 0.000 1.138 175 D CA 1.467 55.495 54.000 0.045 0.000 0.873 175 D CB 0.392 41.204 40.800 0.020 0.000 1.183 175 D HN 0.345 nan 8.370 nan 0.000 0.458 176 F N 1.937 121.831 119.950 -0.093 0.000 2.971 176 F HA 0.099 4.626 4.527 -0.000 0.000 0.373 176 F C -0.184 175.570 175.800 -0.077 0.000 1.288 176 F CA -0.544 57.399 58.000 -0.095 0.000 1.204 176 F CB 0.521 39.425 39.000 -0.159 0.000 1.852 176 F HN 0.127 nan 8.300 nan 0.000 0.624 177 T N -0.877 113.572 114.554 -0.175 0.000 2.927 177 T HA 0.364 4.707 4.350 -0.012 0.000 0.281 177 T C 0.399 174.987 174.700 -0.185 0.000 0.998 177 T CA -0.283 61.731 62.100 -0.143 0.000 1.019 177 T CB 1.289 70.114 68.868 -0.072 0.000 1.061 177 T HN 0.509 nan 8.240 nan 0.000 0.518 178 N N -1.199 117.447 118.700 -0.090 0.000 2.725 178 N HA -0.184 4.548 4.740 -0.012 0.000 0.249 178 N C -0.993 174.486 175.510 -0.051 0.000 1.103 178 N CA 0.470 53.488 53.050 -0.053 0.000 0.707 178 N CB -1.732 36.721 38.487 -0.057 0.000 1.043 178 N HN 0.637 nan 8.380 nan 0.000 0.553 179 F N 1.498 121.334 119.950 -0.189 0.000 2.410 179 F HA 0.332 4.857 4.527 -0.004 0.000 0.348 179 F C 0.271 176.153 175.800 0.135 0.000 1.106 179 F CA -0.921 57.025 58.000 -0.091 0.000 1.163 179 F CB 0.780 39.704 39.000 -0.128 0.000 1.129 179 F HN -0.027 nan 8.300 nan 0.000 0.516 180 D N 8.408 128.373 120.400 -0.725 0.000 2.427 180 D HA 0.294 4.927 4.640 -0.012 0.000 0.226 180 D C -1.923 174.088 176.300 -0.481 0.000 1.076 180 D CA -2.503 51.275 54.000 -0.370 0.000 0.849 180 D CB 1.728 42.384 40.800 -0.239 0.000 1.052 180 D HN 0.280 nan 8.370 nan 0.000 0.515 181 P HA -0.006 nan 4.420 nan 0.000 0.237 181 P C 1.057 178.392 177.300 0.058 0.000 1.178 181 P CA 0.205 63.339 63.100 0.055 0.000 0.766 181 P CB 0.435 32.162 31.700 0.046 0.000 0.876 182 R N -0.015 120.523 120.500 0.064 0.000 2.159 182 R HA -0.040 4.293 4.340 -0.012 0.000 0.237 182 R C 2.366 178.677 176.300 0.020 0.000 1.131 182 R CA 1.364 57.513 56.100 0.080 0.000 0.982 182 R CB -1.005 29.325 30.300 0.050 0.000 0.868 182 R HN 0.234 nan 8.270 nan 0.000 0.453 183 G N 0.092 108.871 108.800 -0.035 0.000 2.776 183 G HA2 -0.081 3.872 3.960 -0.012 0.000 0.209 183 G HA3 -0.081 3.872 3.960 -0.012 0.000 0.209 183 G C 1.071 176.006 174.900 0.058 0.000 1.145 183 G CA 0.073 45.169 45.100 -0.006 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N -0.052 121.212 121.223 0.069 0.000 2.693 184 L HA 0.396 4.729 4.340 -0.012 0.000 0.235 184 L C 0.448 177.351 176.870 0.055 0.000 1.127 184 L CA -0.175 54.718 54.840 0.087 0.000 0.914 184 L CB 0.177 42.264 42.059 0.047 0.000 1.193 184 L HN 0.065 nan 8.230 nan 0.000 0.502 185 L N 1.266 122.512 121.223 0.040 0.000 2.357 185 L HA 0.390 4.723 4.340 -0.012 0.000 0.273 185 L C -1.848 175.028 176.870 0.009 0.000 1.080 185 L CA -1.839 53.012 54.840 0.017 0.000 0.803 185 L CB 0.774 42.832 42.059 -0.001 0.000 1.174 185 L HN -0.145 nan 8.230 nan 0.000 0.443 186 P HA 0.052 nan 4.420 nan 0.000 0.275 186 P C 0.170 177.456 177.300 -0.022 0.000 1.266 186 P CA -0.428 62.667 63.100 -0.008 0.000 0.793 186 P CB 0.910 32.601 31.700 -0.015 0.000 1.074 187 E N -0.033 120.151 120.200 -0.025 0.000 2.047 187 E HA -0.090 4.253 4.350 -0.012 0.000 0.191 187 E C 0.554 177.126 176.600 -0.047 0.000 0.987 187 E CA 0.696 57.077 56.400 -0.032 0.000 0.799 187 E CB -0.085 29.597 29.700 -0.029 0.000 0.752 187 E HN 0.396 nan 8.360 nan 0.000 0.449 188 S N -0.502 115.161 115.700 -0.063 0.000 2.585 188 S HA 0.259 4.722 4.470 -0.012 0.000 0.277 188 S C 0.416 174.967 174.600 -0.081 0.000 1.241 188 S CA -0.722 57.428 58.200 -0.083 0.000 1.041 188 S CB 1.094 64.219 63.200 -0.125 0.000 0.987 188 S HN 0.323 nan 8.310 nan 0.000 0.512 189 L N 2.713 123.898 121.223 -0.064 0.000 2.872 189 L HA 0.315 4.648 4.340 -0.012 0.000 0.245 189 L C -0.209 176.684 176.870 0.037 0.000 1.211 189 L CA -0.323 54.501 54.840 -0.026 0.000 1.013 189 L CB -0.126 41.920 42.059 -0.023 0.000 1.326 189 L HN 0.555 nan 8.230 nan 0.000 0.525 190 D N 1.262 121.605 120.400 -0.096 0.000 2.443 190 D HA 0.210 4.843 4.640 -0.012 0.000 0.239 190 D C -0.418 175.796 176.300 -0.143 0.000 1.136 190 D CA 0.749 54.636 54.000 -0.188 0.000 0.879 190 D CB 0.681 41.133 40.800 -0.579 0.000 1.195 190 D HN 0.133 nan 8.370 nan 0.000 0.443 191 Y N -1.624 118.603 120.300 -0.121 0.000 2.625 191 Y HA 0.603 5.146 4.550 -0.011 0.000 0.338 191 Y C -1.249 174.626 175.900 -0.042 0.000 1.123 191 Y CA -1.488 56.547 58.100 -0.110 0.000 1.046 191 Y CB 1.022 39.472 38.460 -0.016 0.000 1.299 191 Y HN 0.229 nan 8.280 nan 0.000 0.464 192 W N 0.831 122.380 121.300 0.416 0.000 2.578 192 W HA 0.636 5.289 4.660 -0.013 0.000 0.346 192 W C -0.581 176.180 176.519 0.404 0.000 1.075 192 W CA -0.698 56.840 57.345 0.321 0.000 1.233 192 W CB 2.237 31.855 29.460 0.263 0.000 1.358 192 W HN 0.713 nan 8.180 nan 0.000 0.574 193 T N 2.019 116.924 114.554 0.585 0.000 2.916 193 T HA 0.659 5.002 4.350 -0.012 0.000 0.305 193 T C -1.689 173.279 174.700 0.447 0.000 1.119 193 T CA -0.243 62.128 62.100 0.452 0.000 1.008 193 T CB 1.479 70.564 68.868 0.360 0.000 1.129 193 T HN 0.337 nan 8.240 nan 0.000 0.480 194 Y N 1.412 121.856 120.300 0.239 0.000 2.656 194 Y HA 0.784 5.327 4.550 -0.013 0.000 0.334 194 Y C -3.300 172.737 175.900 0.230 0.000 1.179 194 Y CA -2.591 55.627 58.100 0.196 0.000 1.050 194 Y CB 0.598 39.156 38.460 0.163 0.000 1.308 194 Y HN 0.415 nan 8.280 nan 0.000 0.456 195 P HA 0.554 nan 4.420 nan 0.000 0.293 195 P C -0.452 176.940 177.300 0.154 0.000 1.300 195 P CA 0.261 63.404 63.100 0.072 0.000 0.792 195 P CB 1.865 33.639 31.700 0.123 0.000 0.925 196 G N 1.399 110.285 108.800 0.143 0.000 3.003 196 G HA2 0.667 4.620 3.960 -0.012 0.000 0.243 196 G HA3 0.667 4.620 3.960 -0.012 0.000 0.243 196 G C -1.057 174.026 174.900 0.304 0.000 1.176 196 G CA -0.430 44.871 45.100 0.336 0.000 0.812 196 G HN 0.635 nan 8.290 nan 0.000 0.584 197 S N -1.395 114.568 115.700 0.438 0.000 2.697 197 S HA 0.714 5.177 4.470 -0.012 0.000 0.289 197 S C -0.443 174.382 174.600 0.374 0.000 1.149 197 S CA -0.753 57.618 58.200 0.286 0.000 0.850 197 S CB 1.077 64.391 63.200 0.191 0.000 1.151 197 S HN 0.647 nan 8.310 nan 0.000 0.491 198 L N 1.466 122.809 121.223 0.199 0.000 2.483 198 L HA 0.231 4.564 4.340 -0.012 0.000 0.275 198 L C 1.700 178.701 176.870 0.219 0.000 1.220 198 L CA 0.147 55.114 54.840 0.210 0.000 0.833 198 L CB 0.308 42.406 42.059 0.065 0.000 1.102 198 L HN 1.077 nan 8.230 nan 0.000 0.490 199 T N -3.727 110.998 114.554 0.285 0.000 3.105 199 T HA 0.107 4.450 4.350 -0.012 0.000 0.253 199 T C 0.471 175.284 174.700 0.188 0.000 1.047 199 T CA 0.080 62.328 62.100 0.247 0.000 0.944 199 T CB -0.255 68.771 68.868 0.264 0.000 1.016 199 T HN 0.742 nan 8.240 nan 0.000 0.544 200 T N -0.973 113.543 114.554 -0.064 0.000 2.916 200 T HA 0.652 4.994 4.350 -0.012 0.000 0.292 200 T C -3.373 170.736 174.700 -0.986 0.000 1.055 200 T CA -2.524 59.191 62.100 -0.642 0.000 1.009 200 T CB 1.650 70.171 68.868 -0.579 0.000 1.118 200 T HN -0.232 nan 8.240 nan 0.000 0.497 201 P HA 0.140 nan 4.420 nan 0.000 0.265 201 P C -1.738 174.924 177.300 -1.064 0.000 1.187 201 P CA -0.964 61.047 63.100 -1.815 0.000 0.766 201 P CB 0.038 29.951 31.700 -2.978 0.000 0.820 202 P HA 0.104 nan 4.420 nan 0.000 0.249 202 P C 0.201 177.255 177.300 -0.411 0.000 1.241 202 P CA 0.222 62.923 63.100 -0.665 0.000 0.781 202 P CB -0.032 31.547 31.700 -0.201 0.000 1.088 203 L N -2.947 118.059 121.223 -0.362 0.000 4.089 203 L HA -0.201 4.132 4.340 -0.012 0.000 0.408 203 L C 0.267 177.108 176.870 -0.049 0.000 1.184 203 L CA 0.016 54.756 54.840 -0.167 0.000 0.947 203 L CB -2.271 39.703 42.059 -0.143 0.000 2.066 203 L HN 0.077 nan 8.230 nan 0.000 0.851 204 L N 0.777 121.966 121.223 -0.055 0.000 2.485 204 L HA 0.031 4.364 4.340 -0.012 0.000 0.275 204 L C 1.256 178.133 176.870 0.011 0.000 1.207 204 L CA 0.401 55.226 54.840 -0.025 0.000 0.855 204 L CB 0.258 42.285 42.059 -0.053 0.000 1.114 204 L HN 0.145 nan 8.230 nan 0.000 0.485 205 E N 2.264 122.476 120.200 0.021 0.000 2.122 205 E HA 0.076 4.419 4.350 -0.012 0.000 0.288 205 E C 0.131 176.744 176.600 0.022 0.000 1.260 205 E CA -0.237 56.191 56.400 0.046 0.000 1.344 205 E CB 0.068 29.800 29.700 0.054 0.000 1.337 205 E HN 0.702 nan 8.360 nan 0.000 0.484 206 C N -1.305 117.997 119.300 0.003 0.000 3.240 206 C HA 0.424 4.877 4.460 -0.012 0.000 0.271 206 C C 0.371 175.345 174.990 -0.027 0.000 1.534 206 C CA -0.668 58.334 59.018 -0.026 0.000 1.796 206 C CB -0.993 26.702 27.740 -0.076 0.000 2.892 206 C HN 0.122 nan 8.230 nan 0.000 0.566 207 V N 1.821 121.712 119.914 -0.039 0.000 2.495 207 V HA 0.473 4.586 4.120 -0.012 0.000 0.298 207 V C 0.073 176.049 176.094 -0.196 0.000 1.031 207 V CA 0.293 62.486 62.300 -0.178 0.000 0.871 207 V CB 1.843 33.450 31.823 -0.360 0.000 0.988 207 V HN 0.428 nan 8.190 nan 0.000 0.432 208 T N 4.535 118.941 114.554 -0.246 0.000 2.738 208 T HA 0.298 4.641 4.350 -0.012 0.000 0.298 208 T C -0.528 173.945 174.700 -0.377 0.000 0.962 208 T CA -0.023 61.938 62.100 -0.232 0.000 0.972 208 T CB 0.057 68.809 68.868 -0.194 0.000 0.928 208 T HN 0.553 nan 8.240 nan 0.000 0.474 209 W N 3.655 124.743 121.300 -0.352 0.000 2.315 209 W HA 0.556 5.207 4.660 -0.016 0.000 0.316 209 W C 0.019 176.413 176.519 -0.208 0.000 1.211 209 W CA -0.741 56.402 57.345 -0.336 0.000 1.201 209 W CB 0.530 29.636 29.460 -0.591 0.000 1.184 209 W HN 0.447 nan 8.180 nan 0.000 0.544 210 I N 4.462 125.080 120.570 0.081 0.000 2.439 210 I HA 0.237 4.400 4.170 -0.012 0.000 0.283 210 I C -0.834 175.366 176.117 0.139 0.000 1.023 210 I CA -0.899 60.426 61.300 0.042 0.000 1.100 210 I CB 1.006 38.865 38.000 -0.234 0.000 1.238 210 I HN -0.084 nan 8.210 nan 0.000 0.445 211 V N 7.020 127.091 119.914 0.262 0.000 2.384 211 V HA 0.393 4.506 4.120 -0.012 0.000 0.287 211 V C 0.269 176.517 176.094 0.256 0.000 1.020 211 V CA -0.621 61.796 62.300 0.195 0.000 0.850 211 V CB 1.850 33.776 31.823 0.171 0.000 0.987 211 V HN 0.497 nan 8.190 nan 0.000 0.436 212 L N 4.255 125.526 121.223 0.080 0.000 2.380 212 L HA 0.298 4.631 4.340 -0.012 0.000 0.273 212 L C 1.638 178.547 176.870 0.065 0.000 1.138 212 L CA -0.071 54.792 54.840 0.037 0.000 0.832 212 L CB 0.629 42.676 42.059 -0.020 0.000 1.124 212 L HN 0.710 nan 8.230 nan 0.000 0.454 213 K N 2.217 122.502 120.400 -0.191 0.000 2.097 213 K HA -0.100 4.213 4.320 -0.012 0.000 0.205 213 K C 0.705 177.300 176.600 -0.009 0.000 1.050 213 K CA 1.046 57.168 56.287 -0.276 0.000 0.938 213 K CB 0.238 32.236 32.500 -0.835 0.000 0.718 213 K HN 0.602 nan 8.250 nan 0.000 0.442 214 E N 1.691 121.850 120.200 -0.068 0.000 2.167 214 E HA 0.171 4.514 4.350 -0.012 0.000 0.284 214 E C -2.453 174.164 176.600 0.029 0.000 1.016 214 E CA -2.742 53.645 56.400 -0.021 0.000 0.817 214 E CB 1.133 30.792 29.700 -0.068 0.000 1.080 214 E HN 0.070 nan 8.360 nan 0.000 0.397 215 P HA 0.161 nan 4.420 nan 0.000 0.276 215 P C -0.507 176.817 177.300 0.041 0.000 1.252 215 P CA -0.220 62.893 63.100 0.021 0.000 0.802 215 P CB 0.513 32.179 31.700 -0.057 0.000 1.035 216 I N -2.051 118.555 120.570 0.059 0.000 2.577 216 I HA 0.651 4.814 4.170 -0.012 0.000 0.305 216 I C -0.080 176.084 176.117 0.078 0.000 0.986 216 I CA -0.866 60.473 61.300 0.066 0.000 1.189 216 I CB 1.881 39.929 38.000 0.080 0.000 1.355 216 I HN 0.238 nan 8.210 nan 0.000 0.476 217 S N 4.548 120.286 115.700 0.064 0.000 2.509 217 S HA 0.795 5.258 4.470 -0.012 0.000 0.297 217 S C -0.341 174.283 174.600 0.039 0.000 1.118 217 S CA -0.525 57.710 58.200 0.058 0.000 1.074 217 S CB 1.614 64.843 63.200 0.047 0.000 1.038 217 S HN 0.959 nan 8.310 nan 0.000 0.498 218 V N 0.371 120.295 119.914 0.016 0.000 3.001 218 V HA 0.893 5.006 4.120 -0.012 0.000 0.314 218 V C 0.174 176.237 176.094 -0.052 0.000 1.099 218 V CA -0.684 61.596 62.300 -0.032 0.000 0.989 218 V CB 1.210 32.974 31.823 -0.099 0.000 1.040 218 V HN 1.177 nan 8.190 nan 0.000 0.434 219 S N 1.252 116.910 115.700 -0.070 0.000 2.632 219 S HA 0.284 4.747 4.470 -0.012 0.000 0.267 219 S C 1.345 175.889 174.600 -0.094 0.000 1.276 219 S CA 0.453 58.616 58.200 -0.063 0.000 0.998 219 S CB 1.205 64.374 63.200 -0.051 0.000 0.953 219 S HN 1.279 nan 8.310 nan 0.000 0.547 220 S N 0.624 116.284 115.700 -0.066 0.000 2.370 220 S HA -0.161 4.302 4.470 -0.012 0.000 0.226 220 S C 1.644 176.186 174.600 -0.097 0.000 1.033 220 S CA 1.881 60.038 58.200 -0.071 0.000 1.011 220 S CB -0.882 62.294 63.200 -0.040 0.000 0.852 220 S HN 0.801 nan 8.310 nan 0.000 0.457 221 E N 1.084 121.234 120.200 -0.083 0.000 2.110 221 E HA -0.124 4.219 4.350 -0.012 0.000 0.193 221 E C 2.335 178.853 176.600 -0.136 0.000 0.988 221 E CA 1.235 57.584 56.400 -0.086 0.000 0.804 221 E CB -0.256 29.408 29.700 -0.060 0.000 0.745 221 E HN 0.608 nan 8.360 nan 0.000 0.458 222 Q N -0.093 119.604 119.800 -0.172 0.000 2.050 222 Q HA -0.132 4.201 4.340 -0.012 0.000 0.202 222 Q C 2.343 178.042 176.000 -0.501 0.000 0.980 222 Q CA 1.926 57.568 55.803 -0.267 0.000 0.840 222 Q CB -0.155 28.437 28.738 -0.244 0.000 0.898 222 Q HN 0.417 nan 8.270 nan 0.000 0.424 223 V N -1.978 117.622 119.914 -0.524 0.000 2.871 223 V HA -0.118 3.995 4.120 -0.012 0.000 0.256 223 V C 1.987 177.848 176.094 -0.388 0.000 1.082 223 V CA 0.983 62.841 62.300 -0.736 0.000 1.105 223 V CB -0.638 30.907 31.823 -0.462 0.000 0.713 223 V HN 0.246 nan 8.190 nan 0.000 0.473 224 L N -0.128 120.965 121.223 -0.217 0.000 2.083 224 L HA -0.119 4.214 4.340 -0.012 0.000 0.209 224 L C 2.896 179.719 176.870 -0.079 0.000 1.083 224 L CA 1.791 56.572 54.840 -0.099 0.000 0.752 224 L CB -0.400 41.620 42.059 -0.064 0.000 0.899 224 L HN 0.305 nan 8.230 nan 0.000 0.433 225 K N -0.798 119.535 120.400 -0.111 0.000 2.148 225 K HA -0.147 4.166 4.320 -0.012 0.000 0.204 225 K C 2.054 178.648 176.600 -0.009 0.000 1.050 225 K CA 1.056 57.307 56.287 -0.059 0.000 0.942 225 K CB -0.217 32.243 32.500 -0.066 0.000 0.724 225 K HN 0.142 nan 8.250 nan 0.000 0.446 226 F N 1.758 121.474 119.950 -0.389 0.000 2.126 226 F HA -0.145 4.382 4.527 0.000 0.000 0.299 226 F C 2.047 177.654 175.800 -0.322 0.000 1.096 226 F CA 1.208 58.819 58.000 -0.649 0.000 1.255 226 F CB -0.672 37.541 39.000 -1.311 0.000 0.997 226 F HN -0.016 nan 8.300 nan 0.000 0.479 227 R N -0.215 120.329 120.500 0.072 0.000 2.323 227 R HA -0.056 4.277 4.340 -0.012 0.000 0.198 227 R C 1.437 177.820 176.300 0.139 0.000 0.988 227 R CA 0.402 56.646 56.100 0.240 0.000 1.041 227 R CB -0.171 30.246 30.300 0.195 0.000 0.926 227 R HN 0.135 nan 8.270 nan 0.000 0.476 228 K N 0.066 120.506 120.400 0.067 0.000 2.367 228 K HA 0.163 4.476 4.320 -0.012 0.000 0.194 228 K C 0.237 176.849 176.600 0.020 0.000 1.027 228 K CA 0.003 56.309 56.287 0.031 0.000 1.075 228 K CB 0.402 32.902 32.500 0.000 0.000 0.845 228 K HN 0.004 nan 8.250 nan 0.000 0.529 229 L N 1.110 122.358 121.223 0.041 0.000 2.474 229 L HA 0.058 4.391 4.340 -0.012 0.000 0.259 229 L C 0.029 176.897 176.870 -0.003 0.000 1.232 229 L CA -0.202 54.655 54.840 0.028 0.000 0.821 229 L CB 0.278 42.398 42.059 0.102 0.000 1.108 229 L HN 0.110 nan 8.230 nan 0.000 0.495 230 N N -0.579 118.114 118.700 -0.011 0.000 2.284 230 N HA 0.284 5.017 4.740 -0.012 0.000 0.300 230 N C 0.136 175.662 175.510 0.025 0.000 1.047 230 N CA -0.532 52.510 53.050 -0.012 0.000 0.821 230 N CB 1.485 39.989 38.487 0.028 0.000 1.337 230 N HN 0.306 nan 8.380 nan 0.000 0.482 231 F N 0.124 120.118 119.950 0.072 0.000 2.259 231 F HA 0.021 4.517 4.527 -0.051 0.000 0.298 231 F C 1.474 177.287 175.800 0.022 0.000 1.088 231 F CA 0.347 58.379 58.000 0.054 0.000 1.358 231 F CB -0.221 38.816 39.000 0.062 0.000 1.040 231 F HN 0.451 nan 8.300 nan 0.000 0.505 232 N N 0.644 119.470 118.700 0.209 0.000 2.445 232 N HA 0.192 4.925 4.740 -0.012 0.000 0.264 232 N C 0.525 176.071 175.510 0.060 0.000 1.227 232 N CA 0.145 53.260 53.050 0.109 0.000 0.963 232 N CB 0.732 39.273 38.487 0.090 0.000 1.188 232 N HN 0.082 nan 8.380 nan 0.000 0.491 233 G N -0.636 108.181 108.800 0.028 0.000 2.572 233 G HA2 0.079 4.032 3.960 -0.012 0.000 0.261 233 G HA3 0.079 4.032 3.960 -0.012 0.000 0.261 233 G C -0.211 174.694 174.900 0.009 0.000 1.197 233 G CA -0.495 44.611 45.100 0.009 0.000 0.870 233 G HN 0.777 nan 8.290 nan 0.000 0.548 234 E N -0.469 119.731 120.200 0.000 0.000 2.442 234 E HA 0.320 4.663 4.350 -0.012 0.000 0.262 234 E C 1.467 178.067 176.600 -0.000 0.000 1.004 234 E CA 0.878 57.278 56.400 -0.001 0.000 0.928 234 E CB 0.048 29.744 29.700 -0.007 0.000 0.937 234 E HN 1.054 nan 8.360 nan 0.000 0.446 235 G N 3.322 112.124 108.800 0.002 0.000 2.253 235 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.251 235 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.251 235 G C 0.100 175.003 174.900 0.005 0.000 0.998 235 G CA 0.484 45.585 45.100 0.002 0.000 0.621 235 G HN 0.609 nan 8.290 nan 0.000 0.524 236 E N 1.718 121.923 120.200 0.009 0.000 2.345 236 E HA 0.467 4.810 4.350 -0.012 0.000 0.259 236 E C -2.089 174.524 176.600 0.022 0.000 1.117 236 E CA -1.658 54.750 56.400 0.013 0.000 0.913 236 E CB 0.618 30.326 29.700 0.014 0.000 1.057 236 E HN 0.162 nan 8.360 nan 0.000 0.432 237 P HA -0.082 nan 4.420 nan 0.000 0.265 237 P C -0.764 176.564 177.300 0.048 0.000 1.193 237 P CA 0.375 63.494 63.100 0.032 0.000 0.765 237 P CB 0.369 32.089 31.700 0.032 0.000 0.823 238 E N 2.801 123.030 120.200 0.048 0.000 2.299 238 E HA 0.041 4.384 4.350 -0.012 0.000 0.272 238 E C -0.432 176.219 176.600 0.084 0.000 1.043 238 E CA -0.171 56.265 56.400 0.059 0.000 0.895 238 E CB 0.298 30.026 29.700 0.045 0.000 1.011 238 E HN 0.376 nan 8.360 nan 0.000 0.432 239 E N 5.378 125.649 120.200 0.119 0.000 2.216 239 E HA 0.256 4.599 4.350 -0.012 0.000 0.260 239 E C -0.481 176.202 176.600 0.140 0.000 0.880 239 E CA -0.650 55.855 56.400 0.175 0.000 0.765 239 E CB 1.386 31.253 29.700 0.278 0.000 1.174 239 E HN 0.448 nan 8.360 nan 0.000 0.417 240 L N 2.701 123.974 121.223 0.084 0.000 2.456 240 L HA 0.200 4.533 4.340 -0.012 0.000 0.272 240 L C 0.672 177.375 176.870 -0.277 0.000 1.189 240 L CA -0.067 54.761 54.840 -0.021 0.000 0.846 240 L CB 0.407 42.489 42.059 0.037 0.000 1.111 240 L HN 0.542 nan 8.230 nan 0.000 0.475 241 M N 5.792 125.113 119.600 -0.464 0.000 2.557 241 M HA 0.323 4.796 4.480 -0.012 0.000 0.328 241 M C -0.855 175.238 176.300 -0.346 0.000 1.423 241 M CA -0.326 54.359 55.300 -1.023 0.000 1.418 241 M CB -0.125 32.135 32.600 -0.566 0.000 1.381 241 M HN 0.460 nan 8.290 nan 0.000 0.467 242 V N 0.914 120.621 119.914 -0.344 0.000 3.114 242 V HA 0.565 4.678 4.120 -0.012 0.000 0.308 242 V C -0.412 175.650 176.094 -0.054 0.000 1.168 242 V CA -0.965 61.293 62.300 -0.069 0.000 1.015 242 V CB 1.951 33.860 31.823 0.144 0.000 1.050 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 D N 2.248 122.640 120.400 -0.013 0.000 2.699 243 D HA -0.150 4.483 4.640 -0.012 0.000 0.239 243 D C 0.199 176.256 176.300 -0.406 0.000 1.136 243 D CA 1.376 55.376 54.000 0.001 0.000 0.668 243 D CB -0.876 39.928 40.800 0.007 0.000 1.060 243 D HN 1.071 nan 8.370 nan 0.000 0.429 244 N N 0.390 118.798 118.700 -0.486 0.000 2.994 244 N HA 0.082 4.815 4.740 -0.012 0.000 0.306 244 N C -0.086 175.089 175.510 -0.558 0.000 1.348 244 N CA -0.586 51.785 53.050 -1.132 0.000 1.109 244 N CB -0.415 37.632 38.487 -0.732 0.000 1.415 244 N HN 0.438 nan 8.380 nan 0.000 0.529 245 W N -0.488 120.657 121.300 -0.258 0.000 2.761 245 W HA 0.548 5.201 4.660 -0.012 0.000 0.340 245 W C -0.538 176.107 176.519 0.210 0.000 1.072 245 W CA -1.068 56.326 57.345 0.082 0.000 1.215 245 W CB 0.819 30.317 29.460 0.062 0.000 1.420 245 W HN -0.117 nan 8.180 nan 0.000 0.519 246 R N 3.502 124.255 120.500 0.421 0.000 2.368 246 R HA 0.443 4.776 4.340 -0.012 0.000 0.302 246 R C -2.228 174.235 176.300 0.272 0.000 1.002 246 R CA -1.502 54.718 56.100 0.200 0.000 0.929 246 R CB 1.378 31.787 30.300 0.182 0.000 1.073 246 R HN 0.133 nan 8.270 nan 0.000 0.464 247 P HA 0.068 nan 4.420 nan 0.000 0.272 247 P C -0.993 176.351 177.300 0.073 0.000 1.240 247 P CA -0.313 62.927 63.100 0.235 0.000 0.791 247 P CB 0.575 32.349 31.700 0.125 0.000 0.978 248 A N 2.210 125.055 122.820 0.040 0.000 2.565 248 A HA 0.082 4.395 4.320 -0.012 0.000 0.237 248 A C 0.381 177.938 177.584 -0.045 0.000 1.053 248 A CA 0.345 52.357 52.037 -0.041 0.000 0.755 248 A CB -0.509 18.460 19.000 -0.051 0.000 0.980 248 A HN 0.423 nan 8.150 nan 0.000 0.506 249 Q N 1.471 121.233 119.800 -0.063 0.000 2.248 249 Q HA 0.514 4.847 4.340 -0.012 0.000 0.263 249 Q C -2.499 173.470 176.000 -0.052 0.000 1.007 249 Q CA -2.025 53.751 55.803 -0.045 0.000 0.877 249 Q CB 0.955 29.679 28.738 -0.023 0.000 1.315 249 Q HN 0.584 nan 8.270 nan 0.000 0.454 250 P HA 0.040 nan 4.420 nan 0.000 0.271 250 P C 0.547 177.825 177.300 -0.037 0.000 1.216 250 P CA -0.286 62.790 63.100 -0.040 0.000 0.771 250 P CB 0.774 32.456 31.700 -0.030 0.000 0.864 251 L N 3.115 124.306 121.223 -0.053 0.000 2.141 251 L HA -0.134 4.199 4.340 -0.012 0.000 0.209 251 L C 1.343 178.206 176.870 -0.011 0.000 1.094 251 L CA 1.597 56.405 54.840 -0.054 0.000 0.763 251 L CB -0.890 41.121 42.059 -0.080 0.000 0.908 251 L HN 0.520 nan 8.230 nan 0.000 0.437 252 K N -1.261 119.134 120.400 -0.008 0.000 1.867 252 K HA -0.357 3.956 4.320 -0.012 0.000 0.140 252 K C 0.554 177.162 176.600 0.014 0.000 1.408 252 K CA 1.572 57.863 56.287 0.006 0.000 0.461 252 K CB -1.325 31.185 32.500 0.017 0.000 0.594 252 K HN 0.272 nan 8.250 nan 0.000 0.888 253 N N 2.738 121.453 118.700 0.026 0.000 3.052 253 N HA 0.072 4.805 4.740 -0.012 0.000 0.302 253 N C -0.882 174.655 175.510 0.045 0.000 1.332 253 N CA 0.261 53.329 53.050 0.030 0.000 1.129 253 N CB -0.036 38.468 38.487 0.029 0.000 1.436 253 N HN 0.179 nan 8.380 nan 0.000 0.536 254 R N 0.107 120.635 120.500 0.046 0.000 2.803 254 R HA 0.330 4.663 4.340 -0.012 0.000 0.276 254 R C -0.634 175.698 176.300 0.053 0.000 0.978 254 R CA -0.654 55.489 56.100 0.072 0.000 0.939 254 R CB 2.139 32.506 30.300 0.112 0.000 1.179 254 R HN 0.186 nan 8.270 nan 0.000 0.472 255 Q N 1.861 121.708 119.800 0.078 0.000 2.316 255 Q HA 0.416 4.749 4.340 -0.012 0.000 0.264 255 Q C -0.991 175.071 176.000 0.104 0.000 0.987 255 Q CA -0.589 55.254 55.803 0.067 0.000 0.852 255 Q CB 1.553 30.328 28.738 0.062 0.000 1.287 255 Q HN 0.481 nan 8.270 nan 0.000 0.448 256 I N 3.441 124.053 120.570 0.071 0.000 2.365 256 I HA 0.258 4.421 4.170 -0.012 0.000 0.291 256 I C -0.239 175.972 176.117 0.157 0.000 1.004 256 I CA -0.252 61.127 61.300 0.132 0.000 1.311 256 I CB 1.094 39.108 38.000 0.023 0.000 1.401 256 I HN 0.374 nan 8.210 nan 0.000 0.491 257 K N 4.748 125.277 120.400 0.214 0.000 2.156 257 K HA 0.794 5.107 4.320 -0.012 0.000 0.254 257 K C -0.765 175.951 176.600 0.194 0.000 0.950 257 K CA -0.657 55.722 56.287 0.153 0.000 0.849 257 K CB 2.043 34.601 32.500 0.097 0.000 1.100 257 K HN 0.660 nan 8.250 nan 0.000 0.434 258 A N 0.654 123.507 122.820 0.054 0.000 2.337 258 A HA 0.306 4.619 4.320 -0.012 0.000 0.329 258 A C 0.546 177.976 177.584 -0.256 0.000 1.146 258 A CA -0.642 51.299 52.037 -0.160 0.000 0.800 258 A CB 1.019 19.764 19.000 -0.425 0.000 1.220 258 A HN 0.773 nan 8.150 nan 0.000 0.472 259 S N 0.668 116.130 115.700 -0.397 0.000 2.593 259 S HA 0.353 4.816 4.470 -0.012 0.000 0.217 259 S C 0.035 174.691 174.600 0.093 0.000 0.966 259 S CA 0.222 58.203 58.200 -0.366 0.000 0.914 259 S CB -0.875 61.717 63.200 -1.013 0.000 0.776 259 S HN 1.279 nan 8.310 nan 0.000 0.523 260 F N -0.045 119.914 119.950 0.015 0.000 2.631 260 F HA 0.847 5.366 4.527 -0.012 0.000 0.308 260 F C -0.930 174.715 175.800 -0.257 0.000 1.097 260 F CA -1.382 56.570 58.000 -0.080 0.000 0.952 260 F CB 1.157 40.035 39.000 -0.204 0.000 1.307 260 F HN 0.098 nan 8.300 nan 0.000 0.450 261 K N 0.000 120.101 120.400 -0.499 0.000 2.780 261 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 261 K CA 0.000 55.930 56.287 -0.594 0.000 0.838 261 K CB 0.000 31.815 32.500 -1.141 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543