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 1bnw_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 0.000 175.335 175.328 0.012 0.000 0.993 4 H CA 0.000 56.062 56.048 0.024 0.000 1.023 4 H CB 0.000 29.805 29.762 0.072 0.000 1.292 5 W N -0.340 121.131 121.300 0.286 0.000 2.129 5 W HA 0.079 nan 4.660 nan 0.000 0.349 5 W C -1.791 174.702 176.519 -0.045 0.000 1.279 5 W CA -0.302 57.093 57.345 0.084 0.000 1.306 5 W CB 0.972 30.293 29.460 -0.231 0.000 1.140 5 W HN -0.169 8.114 8.180 0.173 0.000 0.613 6 G N -2.063 106.825 108.800 0.147 0.000 2.529 6 G HA2 0.017 nan 3.960 nan 0.000 0.238 6 G HA3 0.017 nan 3.960 nan 0.000 0.238 6 G C -2.957 171.859 174.900 -0.140 0.000 1.207 6 G CA 0.530 45.505 45.100 -0.209 0.000 0.928 6 G HN -0.120 8.496 8.290 0.542 0.000 0.495 7 Y N -0.117 120.174 120.300 -0.015 0.000 2.588 7 Y HA 0.341 nan 4.550 nan 0.000 0.247 7 Y C 0.162 176.019 175.900 -0.071 0.000 1.157 7 Y CA -1.113 56.993 58.100 0.009 0.000 1.215 7 Y CB 1.254 39.714 38.460 0.000 0.000 1.245 7 Y HN -0.112 8.070 8.280 -0.163 0.000 0.534 8 G N 0.375 109.178 108.800 0.005 0.000 2.557 8 G HA2 0.127 nan 3.960 nan 0.000 0.292 8 G HA3 0.127 nan 3.960 nan 0.000 0.292 8 G C -1.295 173.576 174.900 -0.048 0.000 1.237 8 G CA -0.876 44.217 45.100 -0.011 0.000 0.978 8 G HN -0.066 8.497 8.290 -0.032 -0.292 0.498 9 K N -0.710 119.623 120.400 -0.111 0.000 2.113 9 K HA -0.337 nan 4.320 nan 0.000 0.208 9 K C 1.892 178.326 176.600 -0.276 0.000 1.047 9 K CA 2.573 58.727 56.287 -0.221 0.000 0.928 9 K CB 0.165 32.442 32.500 -0.372 0.000 0.716 9 K HN 0.453 8.652 8.250 -0.085 0.000 0.446 10 H N -7.073 111.958 119.070 -0.066 0.000 2.563 10 H HA -0.003 nan 4.556 nan 0.000 0.264 10 H C -0.097 174.916 175.328 -0.525 0.000 0.957 10 H CA 1.601 57.511 56.048 -0.229 0.000 1.173 10 H CB 0.352 30.036 29.762 -0.129 0.000 1.420 10 H HN 0.090 8.254 8.280 -0.123 0.042 0.551 11 N N -3.728 114.852 118.700 -0.201 0.000 2.142 11 N HA 0.046 nan 4.740 nan 0.000 0.233 11 N C -0.387 175.217 175.510 0.157 0.000 1.335 11 N CA -0.789 52.210 53.050 -0.086 0.000 0.837 11 N CB 1.055 39.546 38.487 0.008 0.000 1.238 11 N HN -0.440 7.768 8.380 -0.093 0.116 0.501 12 G N 1.411 110.257 108.800 0.076 0.000 2.563 12 G HA2 0.318 nan 3.960 nan 0.000 0.283 12 G HA3 0.318 nan 3.960 nan 0.000 0.283 12 G C -1.652 173.005 174.900 -0.404 0.000 1.309 12 G CA -1.933 43.154 45.100 -0.023 0.000 1.022 12 G HN 0.168 8.471 8.290 0.023 0.000 0.501 13 P HA -0.213 nan 4.420 nan 0.000 0.218 13 P C 0.763 177.524 177.300 -0.898 0.000 1.146 13 P CA 2.139 64.065 63.100 -1.956 0.000 0.813 13 P CB -0.344 30.432 31.700 -1.540 0.000 0.778 14 E N -2.643 117.302 120.200 -0.424 0.000 2.511 14 E HA -0.216 nan 4.350 nan 0.000 0.196 14 E C 0.333 176.867 176.600 -0.109 0.000 1.066 14 E CA 1.541 57.807 56.400 -0.223 0.000 0.871 14 E CB -1.704 27.864 29.700 -0.220 0.000 0.863 14 E HN 0.390 8.489 8.360 -0.369 0.039 0.520 15 H N -1.860 117.187 119.070 -0.039 0.000 2.705 15 H HA 0.226 nan 4.556 nan 0.000 0.269 15 H C 1.937 177.355 175.328 0.150 0.000 0.998 15 H CA 0.881 56.963 56.048 0.057 0.000 1.193 15 H CB 0.955 30.763 29.762 0.076 0.000 1.485 15 H HN 0.270 8.369 8.280 -0.010 0.176 0.521 16 W N 0.402 121.814 121.300 0.186 0.000 2.392 16 W HA -0.234 nan 4.660 nan 0.000 0.279 16 W C 1.403 178.038 176.519 0.193 0.000 1.225 16 W CA 2.906 60.365 57.345 0.190 0.000 1.233 16 W CB -1.427 28.083 29.460 0.084 0.000 1.122 16 W HN -0.059 8.002 8.180 0.083 0.169 0.561 17 H N -3.409 115.849 119.070 0.313 0.000 2.457 17 H HA -0.257 nan 4.556 nan 0.000 0.297 17 H C 1.248 176.657 175.328 0.134 0.000 1.092 17 H CA 2.398 58.564 56.048 0.195 0.000 1.309 17 H CB -0.670 29.152 29.762 0.100 0.000 1.382 17 H HN -0.140 8.393 8.280 0.462 0.025 0.535 18 K N -1.657 118.507 120.400 -0.393 0.000 2.155 18 K HA -0.181 nan 4.320 nan 0.000 0.203 18 K C 0.671 177.170 176.600 -0.168 0.000 1.052 18 K CA 1.907 58.020 56.287 -0.291 0.000 0.948 18 K CB 0.242 32.567 32.500 -0.293 0.000 0.728 18 K HN -0.312 7.666 8.250 -0.381 0.044 0.448 19 D N -2.895 117.402 120.400 -0.172 0.000 2.388 19 D HA 0.047 nan 4.640 nan 0.000 0.208 19 D C 0.199 176.021 176.300 -0.797 0.000 1.035 19 D CA 1.468 55.185 54.000 -0.473 0.000 0.875 19 D CB 2.064 42.547 40.800 -0.528 0.000 0.984 19 D HN -0.582 7.754 8.370 -0.026 0.018 0.508 20 F N -0.537 119.440 119.950 0.046 0.000 2.686 20 F HA 0.481 nan 4.527 nan 0.000 0.365 20 F C -2.194 173.647 175.800 0.068 0.000 1.196 20 F CA -2.723 55.292 58.000 0.025 0.000 1.198 20 F CB 0.486 39.463 39.000 -0.037 0.000 1.454 20 F HN -0.215 8.049 8.300 0.089 0.089 0.539 21 P HA -0.263 nan 4.420 nan 0.000 0.217 21 P C 1.221 178.607 177.300 0.143 0.000 1.148 21 P CA 2.745 65.927 63.100 0.136 0.000 0.834 21 P CB -0.092 31.653 31.700 0.075 0.000 0.783 22 I N -3.915 116.741 120.570 0.144 0.000 2.850 22 I HA -0.280 nan 4.170 nan 0.000 0.266 22 I C 0.625 176.817 176.117 0.126 0.000 1.257 22 I CA 0.827 62.197 61.300 0.115 0.000 1.465 22 I CB -0.375 37.685 38.000 0.099 0.000 1.091 22 I HN -0.344 7.927 8.210 0.162 0.037 0.467 23 A N 0.677 123.603 122.820 0.176 0.000 1.986 23 A HA -0.313 nan 4.320 nan 0.000 0.220 23 A C 1.411 179.065 177.584 0.117 0.000 1.171 23 A CA 2.892 55.038 52.037 0.181 0.000 0.640 23 A CB -0.625 18.539 19.000 0.274 0.000 0.811 23 A HN -0.012 8.126 8.150 0.223 0.146 0.451 24 K N -4.118 116.341 120.400 0.098 0.000 2.387 24 K HA 0.067 nan 4.320 nan 0.000 0.198 24 K C 0.293 176.918 176.600 0.043 0.000 1.022 24 K CA -0.908 55.407 56.287 0.046 0.000 1.128 24 K CB -0.198 32.319 32.500 0.028 0.000 0.853 24 K HN -0.405 7.876 8.250 0.121 0.042 0.523 25 G N -0.632 108.204 108.800 0.059 0.000 2.570 25 G HA2 -0.009 nan 3.960 nan 0.000 0.276 25 G HA3 -0.009 nan 3.960 nan 0.000 0.276 25 G C 0.693 175.623 174.900 0.050 0.000 1.346 25 G CA -0.808 44.324 45.100 0.054 0.000 1.034 25 G HN -0.229 7.926 8.290 0.074 0.180 0.512 26 E N -1.119 119.113 120.200 0.052 0.000 2.478 26 E HA -0.052 nan 4.350 nan 0.000 0.194 26 E C 0.064 176.708 176.600 0.073 0.000 1.045 26 E CA 0.890 57.322 56.400 0.053 0.000 0.868 26 E CB 0.194 29.922 29.700 0.046 0.000 0.885 26 E HN 0.293 8.684 8.360 0.051 0.000 0.505 27 R N -1.838 118.717 120.500 0.092 0.000 2.583 27 R HA 0.125 nan 4.340 nan 0.000 0.329 27 R C -1.136 175.260 176.300 0.160 0.000 1.166 27 R CA -0.658 55.522 56.100 0.132 0.000 1.264 27 R CB 0.673 31.043 30.300 0.116 0.000 1.324 27 R HN -0.778 7.677 8.270 0.086 -0.134 0.684 28 Q N -0.734 119.148 119.800 0.136 0.000 2.306 28 Q HA 0.269 nan 4.340 nan 0.000 0.241 28 Q C -1.054 175.042 176.000 0.160 0.000 0.948 28 Q CA -0.513 55.373 55.803 0.138 0.000 0.886 28 Q CB 2.062 30.858 28.738 0.097 0.000 1.227 28 Q HN 0.054 8.390 8.270 0.110 0.000 0.457 29 S N 0.907 116.703 115.700 0.159 0.000 2.638 29 S HA 0.664 nan 4.470 nan 0.000 0.302 29 S C -2.497 172.087 174.600 -0.027 0.000 1.096 29 S CA -2.777 55.466 58.200 0.072 0.000 0.953 29 S CB 1.377 64.650 63.200 0.120 0.000 1.107 29 S HN 0.208 8.615 8.310 0.162 0.000 0.503 30 P HA 0.463 nan 4.420 nan 0.000 0.279 30 P C -1.708 175.363 177.300 -0.381 0.000 1.282 30 P CA -0.920 61.799 63.100 -0.635 0.000 0.788 30 P CB 0.818 32.023 31.700 -0.824 0.000 1.139 31 V N -8.574 111.080 119.914 -0.433 0.000 3.160 31 V HA 0.485 nan 4.120 nan 0.000 0.310 31 V C -1.657 174.317 176.094 -0.201 0.000 1.181 31 V CA -2.779 59.353 62.300 -0.281 0.000 1.047 31 V CB 3.181 34.755 31.823 -0.415 0.000 1.068 31 V HN -0.485 7.328 8.190 -0.628 0.000 0.441 32 D N -0.639 119.660 120.400 -0.169 0.000 2.304 32 D HA 0.266 nan 4.640 nan 0.000 0.250 32 D C -0.154 176.029 176.300 -0.196 0.000 1.107 32 D CA -0.341 53.577 54.000 -0.137 0.000 0.885 32 D CB 1.336 42.068 40.800 -0.114 0.000 1.192 32 D HN 0.210 8.476 8.370 -0.174 0.000 0.436 33 I N 6.297 126.729 120.570 -0.230 0.000 2.291 33 I HA -0.015 nan 4.170 nan 0.000 0.290 33 I C -1.671 174.243 176.117 -0.339 0.000 1.050 33 I CA -0.547 60.522 61.300 -0.385 0.000 1.245 33 I CB 1.485 39.088 38.000 -0.662 0.000 1.405 33 I HN 0.498 8.598 8.210 -0.183 0.000 0.478 34 D N 8.088 128.342 120.400 -0.243 0.000 2.347 34 D HA 0.178 nan 4.640 nan 0.000 0.235 34 D C 1.207 177.408 176.300 -0.166 0.000 1.149 34 D CA -1.036 52.872 54.000 -0.154 0.000 0.850 34 D CB 1.048 41.802 40.800 -0.077 0.000 1.061 34 D HN 0.188 8.422 8.370 -0.227 0.000 0.487 35 T N 5.160 119.603 114.554 -0.184 0.000 2.867 35 T HA -0.167 nan 4.350 nan 0.000 0.268 35 T C 2.253 176.852 174.700 -0.169 0.000 1.057 35 T CA 2.888 64.895 62.100 -0.156 0.000 1.136 35 T CB -0.179 68.613 68.868 -0.126 0.000 0.874 35 T HN 0.412 8.859 8.240 -0.177 -0.314 0.466 36 H N 0.829 119.907 119.070 0.013 0.000 2.502 36 H HA 0.082 nan 4.556 nan 0.000 0.283 36 H C 1.157 176.486 175.328 0.001 0.000 1.015 36 H CA 2.270 58.325 56.048 0.013 0.000 1.298 36 H CB -0.185 29.581 29.762 0.006 0.000 1.411 36 H HN -0.092 8.242 8.280 -0.111 -0.121 0.556 37 T N -1.254 113.341 114.554 0.069 0.000 3.086 37 T HA 0.113 nan 4.350 nan 0.000 0.250 37 T C -0.570 174.139 174.700 0.015 0.000 1.074 37 T CA -0.013 62.108 62.100 0.036 0.000 0.988 37 T CB 0.355 69.231 68.868 0.012 0.000 0.988 37 T HN -0.554 7.583 8.240 0.033 0.123 0.530 38 A N 1.763 124.587 122.820 0.006 0.000 2.440 38 A HA 0.081 nan 4.320 nan 0.000 0.251 38 A C -0.697 176.907 177.584 0.034 0.000 1.089 38 A CA -0.159 51.891 52.037 0.022 0.000 0.779 38 A CB 0.892 19.926 19.000 0.056 0.000 1.022 38 A HN -0.817 7.274 8.150 0.001 0.060 0.492 39 K N 4.593 125.014 120.400 0.035 0.000 2.310 39 K HA 0.087 nan 4.320 nan 0.000 0.290 39 K C -0.834 175.774 176.600 0.013 0.000 1.077 39 K CA -1.703 54.599 56.287 0.025 0.000 0.922 39 K CB 0.417 32.924 32.500 0.011 0.000 1.057 39 K HN 0.021 8.297 8.250 0.044 0.000 0.479 40 Y N 7.218 127.460 120.300 -0.098 0.000 2.632 40 Y HA -0.259 nan 4.550 nan 0.000 0.329 40 Y C -1.198 174.650 175.900 -0.088 0.000 1.174 40 Y CA 0.008 58.020 58.100 -0.146 0.000 1.469 40 Y CB 0.405 38.775 38.460 -0.149 0.000 1.242 40 Y HN -0.008 8.352 8.280 0.132 0.000 0.540 41 D N 8.821 128.773 120.400 -0.747 0.000 2.454 41 D HA 0.396 nan 4.640 nan 0.000 0.247 41 D C -1.395 174.429 176.300 -0.793 0.000 1.129 41 D CA -3.223 50.414 54.000 -0.605 0.000 0.877 41 D CB 1.384 42.025 40.800 -0.265 0.000 1.082 41 D HN 0.283 8.295 8.370 -0.597 0.000 0.537 42 P HA 0.122 nan 4.420 nan 0.000 0.247 42 P C -0.268 176.917 177.300 -0.190 0.000 1.225 42 P CA 0.849 63.682 63.100 -0.444 0.000 0.768 42 P CB 0.041 31.618 31.700 -0.204 0.000 1.020 43 S N -1.498 114.099 115.700 -0.172 0.000 2.524 43 S HA -0.012 nan 4.470 nan 0.000 0.216 43 S C 0.064 174.635 174.600 -0.049 0.000 0.987 43 S CA 0.907 59.057 58.200 -0.082 0.000 0.909 43 S CB 0.624 63.784 63.200 -0.067 0.000 0.781 43 S HN -0.263 8.129 8.310 -0.222 -0.216 0.521 44 L N 3.932 125.115 121.223 -0.067 0.000 2.534 44 L HA -0.204 nan 4.340 nan 0.000 0.271 44 L C -0.935 175.963 176.870 0.046 0.000 1.178 44 L CA 0.227 55.074 54.840 0.012 0.000 0.907 44 L CB -0.214 41.831 42.059 -0.023 0.000 1.164 44 L HN -0.795 7.292 8.230 -0.139 0.060 0.482 45 K N 7.323 127.765 120.400 0.069 0.000 2.138 45 K HA 0.273 nan 4.320 nan 0.000 0.251 45 K C -2.337 174.334 176.600 0.119 0.000 1.015 45 K CA -1.407 54.917 56.287 0.062 0.000 0.917 45 K CB -0.246 32.271 32.500 0.029 0.000 1.021 45 K HN -0.221 8.069 8.250 0.066 0.000 0.485 46 P HA -0.067 nan 4.420 nan 0.000 0.272 46 P C -0.807 176.516 177.300 0.038 0.000 1.223 46 P CA -0.201 62.961 63.100 0.104 0.000 0.784 46 P CB 0.391 32.119 31.700 0.047 0.000 0.923 47 L N 0.312 121.539 121.223 0.006 0.000 2.417 47 L HA 0.287 nan 4.340 nan 0.000 0.268 47 L C -0.158 176.631 176.870 -0.134 0.000 1.158 47 L CA 0.132 54.882 54.840 -0.151 0.000 0.819 47 L CB 0.797 42.706 42.059 -0.250 0.000 1.112 47 L HN 0.206 8.488 8.230 0.087 0.000 0.458 48 S N 2.796 118.395 115.700 -0.169 0.000 2.707 48 S HA 0.276 nan 4.470 nan 0.000 0.312 48 S C -2.232 172.233 174.600 -0.225 0.000 1.116 48 S CA -1.128 56.978 58.200 -0.157 0.000 1.078 48 S CB 1.204 64.337 63.200 -0.112 0.000 0.997 48 S HN 0.613 8.804 8.310 -0.198 0.000 0.477 49 V N 7.182 126.929 119.914 -0.278 0.000 2.313 49 V HA 0.351 nan 4.120 nan 0.000 0.278 49 V C -0.429 175.432 176.094 -0.389 0.000 1.017 49 V CA -0.779 61.239 62.300 -0.471 0.000 0.823 49 V CB 0.235 31.711 31.823 -0.578 0.000 1.010 49 V HN 0.588 8.641 8.190 -0.229 0.000 0.443 50 S N 9.243 124.771 115.700 -0.287 0.000 2.457 50 S HA 0.355 nan 4.470 nan 0.000 0.216 50 S C -0.817 173.823 174.600 0.067 0.000 1.392 50 S CA -0.983 57.156 58.200 -0.102 0.000 1.102 50 S CB 0.024 63.197 63.200 -0.044 0.000 1.114 50 S HN 0.715 8.872 8.310 -0.256 0.000 0.484 51 Y N 2.049 122.328 120.300 -0.034 0.000 2.683 51 Y HA 0.047 nan 4.550 nan 0.000 0.297 51 Y C 0.347 176.236 175.900 -0.017 0.000 1.147 51 Y CA -1.802 56.276 58.100 -0.036 0.000 1.274 51 Y CB -0.420 38.009 38.460 -0.052 0.000 1.143 51 Y HN -0.162 8.093 8.280 -0.042 0.000 0.527 52 D N 0.940 121.418 120.400 0.131 0.000 2.097 52 D HA -0.273 nan 4.640 nan 0.000 0.195 52 D C 0.904 177.245 176.300 0.069 0.000 0.989 52 D CA 2.096 56.139 54.000 0.072 0.000 0.827 52 D CB 0.086 40.910 40.800 0.040 0.000 0.966 52 D HN 0.085 8.414 8.370 0.113 0.109 0.456 53 Q N -1.733 118.111 119.800 0.074 0.000 2.237 53 Q HA 0.173 nan 4.340 nan 0.000 0.252 53 Q C -1.209 174.844 176.000 0.089 0.000 0.877 53 Q CA -1.555 54.288 55.803 0.067 0.000 1.011 53 Q CB -0.689 28.081 28.738 0.054 0.000 1.118 53 Q HN -0.496 7.822 8.270 0.079 0.000 0.458 54 A N -0.268 122.615 122.820 0.105 0.000 2.477 54 A HA 0.058 nan 4.320 nan 0.000 0.246 54 A C -0.778 176.949 177.584 0.239 0.000 1.078 54 A CA 0.674 52.805 52.037 0.156 0.000 0.770 54 A CB 0.504 19.557 19.000 0.088 0.000 1.011 54 A HN -0.852 7.288 8.150 0.101 0.071 0.494 55 T N 5.040 119.783 114.554 0.315 0.000 2.893 55 T HA 0.305 nan 4.350 nan 0.000 0.324 55 T C -1.089 173.680 174.700 0.114 0.000 1.082 55 T CA -0.710 61.505 62.100 0.191 0.000 0.983 55 T CB 0.251 69.193 68.868 0.123 0.000 1.005 55 T HN 0.413 8.873 8.240 0.366 0.000 0.475 56 S N 5.563 121.175 115.700 -0.146 0.000 2.617 56 S HA 0.595 nan 4.470 nan 0.000 0.269 56 S C -0.182 174.270 174.600 -0.247 0.000 1.292 56 S CA -0.398 57.438 58.200 -0.607 0.000 1.010 56 S CB 1.071 63.888 63.200 -0.639 0.000 0.944 56 S HN 0.347 8.634 8.310 -0.039 0.000 0.536 57 L N -1.437 119.655 121.223 -0.219 0.000 2.641 57 L HA 0.408 nan 4.340 nan 0.000 0.207 57 L C -0.349 176.498 176.870 -0.038 0.000 1.049 57 L CA 0.595 55.381 54.840 -0.090 0.000 0.866 57 L CB 2.047 44.069 42.059 -0.062 0.000 1.264 57 L HN 0.720 8.752 8.230 -0.330 0.000 0.483 58 R N -4.665 115.808 120.500 -0.045 0.000 2.733 58 R HA 0.611 nan 4.340 nan 0.000 0.272 58 R C -2.870 173.378 176.300 -0.087 0.000 1.029 58 R CA -0.653 55.443 56.100 -0.006 0.000 0.888 58 R CB 3.107 33.387 30.300 -0.033 0.000 1.251 58 R HN -0.744 7.455 8.270 -0.117 0.000 0.464 59 I N -0.682 119.799 120.570 -0.149 0.000 2.545 59 I HA 0.912 nan 4.170 nan 0.000 0.292 59 I C -3.022 172.997 176.117 -0.164 0.000 1.040 59 I CA -2.179 58.952 61.300 -0.282 0.000 1.068 59 I CB 3.902 41.516 38.000 -0.643 0.000 1.251 59 I HN 0.084 8.237 8.210 -0.095 0.000 0.424 60 L N 7.137 128.298 121.223 -0.104 0.000 2.431 60 L HA 0.682 nan 4.340 nan 0.000 0.266 60 L C -3.042 173.828 176.870 -0.000 0.000 0.978 60 L CA -1.109 53.697 54.840 -0.056 0.000 0.822 60 L CB 4.404 46.434 42.059 -0.048 0.000 1.310 60 L HN 0.572 8.749 8.230 -0.089 0.000 0.409 61 N N 4.352 123.049 118.700 -0.004 0.000 2.419 61 N HA 0.313 nan 4.740 nan 0.000 0.264 61 N C -0.538 174.970 175.510 -0.004 0.000 1.031 61 N CA -0.756 52.314 53.050 0.034 0.000 0.951 61 N CB 1.360 39.855 38.487 0.014 0.000 1.101 61 N HN 0.350 8.712 8.380 -0.031 0.000 0.488 62 N N 7.331 126.028 118.700 -0.004 0.000 2.203 62 N HA 0.116 nan 4.740 nan 0.000 0.207 62 N C 0.534 175.900 175.510 -0.239 0.000 1.130 62 N CA -1.198 51.816 53.050 -0.060 0.000 0.861 62 N CB -0.245 38.250 38.487 0.012 0.000 1.005 62 N HN 0.383 8.786 8.380 0.038 0.000 0.507 63 G N -0.737 107.942 108.800 -0.201 0.000 2.195 63 G HA2 -0.321 nan 3.960 nan 0.000 0.246 63 G HA3 -0.321 nan 3.960 nan 0.000 0.246 63 G C -0.402 174.324 174.900 -0.290 0.000 0.984 63 G CA 0.844 45.770 45.100 -0.288 0.000 0.633 63 G HN 0.225 8.743 8.290 -0.065 -0.268 0.525 64 H N -1.740 117.434 119.070 0.173 0.000 2.926 64 H HA 0.327 nan 4.556 nan 0.000 0.249 64 H C -1.640 173.801 175.328 0.189 0.000 0.963 64 H CA 0.369 56.582 56.048 0.275 0.000 1.158 64 H CB 2.813 32.712 29.762 0.227 0.000 1.445 64 H HN 0.084 8.493 8.280 -0.140 -0.213 0.452 65 A N -3.762 119.163 122.820 0.174 0.000 2.467 65 A HA 0.307 nan 4.320 nan 0.000 0.301 65 A C -3.056 174.627 177.584 0.166 0.000 1.126 65 A CA -0.390 51.709 52.037 0.103 0.000 0.632 65 A CB 2.061 21.030 19.000 -0.051 0.000 1.331 65 A HN -0.222 8.283 8.150 0.146 -0.268 0.482 66 F N -4.954 115.088 119.950 0.153 0.000 2.450 66 F HA 0.907 nan 4.527 nan 0.000 0.332 66 F C -2.184 173.628 175.800 0.020 0.000 1.093 66 F CA -2.938 55.067 58.000 0.009 0.000 1.003 66 F CB 2.121 41.054 39.000 -0.111 0.000 1.151 66 F HN 0.248 8.445 8.300 -0.171 0.000 0.474 67 N N 0.434 119.166 118.700 0.054 0.000 2.269 67 N HA 0.556 nan 4.740 nan 0.000 0.304 67 N C -1.762 173.650 175.510 -0.162 0.000 1.072 67 N CA -0.956 52.066 53.050 -0.048 0.000 0.802 67 N CB 4.014 42.491 38.487 -0.016 0.000 1.348 67 N HN 0.120 8.546 8.380 0.078 0.000 0.484 68 V N 2.244 121.919 119.914 -0.398 0.000 2.370 68 V HA 0.342 nan 4.120 nan 0.000 0.279 68 V C -1.108 174.807 176.094 -0.298 0.000 1.029 68 V CA -0.649 61.348 62.300 -0.505 0.000 0.870 68 V CB 0.031 31.261 31.823 -0.987 0.000 0.984 68 V HN 0.443 8.331 8.190 -0.503 0.000 0.451 69 E N 6.263 126.330 120.200 -0.222 0.000 2.214 69 E HA 0.706 nan 4.350 nan 0.000 0.274 69 E C -1.335 175.150 176.600 -0.192 0.000 0.977 69 E CA -1.832 54.520 56.400 -0.079 0.000 0.827 69 E CB 2.835 32.496 29.700 -0.064 0.000 1.130 69 E HN 0.528 8.749 8.360 -0.231 0.000 0.394 70 F N 0.589 120.538 119.950 -0.002 0.000 2.561 70 F HA 0.417 nan 4.527 nan 0.000 0.321 70 F C -0.633 175.189 175.800 0.038 0.000 1.065 70 F CA -1.115 56.901 58.000 0.028 0.000 0.934 70 F CB 2.984 41.995 39.000 0.017 0.000 1.215 70 F HN 0.314 8.796 8.300 0.303 0.000 0.471 71 D N 1.759 122.284 120.400 0.210 0.000 2.346 71 D HA -0.132 nan 4.640 nan 0.000 0.260 71 D C 0.035 176.448 176.300 0.188 0.000 1.252 71 D CA 0.149 54.241 54.000 0.154 0.000 0.895 71 D CB 0.647 41.514 40.800 0.111 0.000 1.097 71 D HN 0.145 8.643 8.370 0.214 0.000 0.489 72 D N 4.611 125.134 120.400 0.206 0.000 2.755 72 D HA 0.106 nan 4.640 nan 0.000 0.257 72 D C -0.190 176.268 176.300 0.262 0.000 1.291 72 D CA -1.196 52.955 54.000 0.252 0.000 0.836 72 D CB -1.059 39.986 40.800 0.408 0.000 1.059 72 D HN -0.203 8.283 8.370 0.193 0.000 0.486 73 S N -2.649 113.159 115.700 0.180 0.000 2.575 73 S HA -0.089 nan 4.470 nan 0.000 0.215 73 S C -0.132 174.543 174.600 0.125 0.000 0.966 73 S CA 0.493 58.789 58.200 0.161 0.000 0.911 73 S CB 0.448 63.715 63.200 0.113 0.000 0.780 73 S HN -0.578 7.950 8.310 0.147 -0.130 0.514 74 Q N -0.685 119.177 119.800 0.104 0.000 2.501 74 Q HA 0.124 nan 4.340 nan 0.000 0.288 74 Q C -1.825 174.201 176.000 0.043 0.000 1.051 74 Q CA -0.969 54.873 55.803 0.065 0.000 0.788 74 Q CB 2.991 31.762 28.738 0.055 0.000 1.469 74 Q HN -0.591 7.680 8.270 0.115 0.068 0.416 75 D N 2.580 122.988 120.400 0.015 0.000 2.545 75 D HA 0.008 nan 4.640 nan 0.000 0.227 75 D C -0.817 175.494 176.300 0.019 0.000 1.150 75 D CA 0.594 54.590 54.000 -0.007 0.000 1.046 75 D CB -1.278 39.507 40.800 -0.024 0.000 1.098 75 D HN 0.128 8.506 8.370 0.015 0.000 0.502 76 K N 0.430 120.853 120.400 0.037 0.000 2.214 76 K HA -0.011 nan 4.320 nan 0.000 0.201 76 K C -1.383 175.259 176.600 0.070 0.000 1.049 76 K CA 0.685 57.005 56.287 0.056 0.000 0.978 76 K CB 1.368 33.913 32.500 0.075 0.000 0.842 76 K HN -0.040 8.191 8.250 0.036 0.041 0.474 77 A N -2.881 119.977 122.820 0.063 0.000 2.410 77 A HA 0.562 nan 4.320 nan 0.000 0.289 77 A C -2.485 175.205 177.584 0.178 0.000 1.200 77 A CA -1.162 50.949 52.037 0.123 0.000 0.751 77 A CB 1.363 20.283 19.000 -0.132 0.000 1.161 77 A HN -0.338 7.835 8.150 0.039 0.000 0.459 78 V N -0.715 119.330 119.914 0.217 0.000 3.001 78 V HA 1.016 nan 4.120 nan 0.000 0.314 78 V C -2.357 173.793 176.094 0.094 0.000 1.099 78 V CA -3.076 59.316 62.300 0.153 0.000 0.989 78 V CB 3.561 35.403 31.823 0.032 0.000 1.040 78 V HN 0.249 8.567 8.190 0.213 0.000 0.434 79 L N 1.487 122.727 121.223 0.028 0.000 2.341 79 L HA 0.862 nan 4.340 nan 0.000 0.278 79 L C -1.657 175.136 176.870 -0.128 0.000 1.005 79 L CA -1.063 53.667 54.840 -0.184 0.000 0.818 79 L CB 2.723 44.482 42.059 -0.499 0.000 1.259 79 L HN 0.458 8.742 8.230 0.090 0.000 0.418 80 K N 1.439 121.750 120.400 -0.149 0.000 2.499 80 K HA 0.625 nan 4.320 nan 0.000 0.277 80 K C -1.212 175.308 176.600 -0.133 0.000 1.025 80 K CA -1.570 54.661 56.287 -0.092 0.000 0.900 80 K CB 4.260 36.725 32.500 -0.059 0.000 1.494 80 K HN 0.727 8.863 8.250 -0.191 0.000 0.442 81 G N -2.002 106.743 108.800 -0.092 0.000 2.593 81 G HA2 -0.473 nan 3.960 nan 0.000 0.237 81 G HA3 -0.473 nan 3.960 nan 0.000 0.237 81 G C -0.023 174.808 174.900 -0.114 0.000 1.312 81 G CA -0.338 44.712 45.100 -0.082 0.000 0.896 81 G HN 0.419 8.674 8.290 -0.059 0.000 0.574 82 G N -0.626 108.131 108.800 -0.071 0.000 2.583 82 G HA2 -0.362 nan 3.960 nan 0.000 0.292 82 G HA3 -0.362 nan 3.960 nan 0.000 0.292 82 G C -1.937 172.970 174.900 0.011 0.000 1.203 82 G CA 0.476 45.544 45.100 -0.053 0.000 0.987 82 G HN -0.282 7.919 8.290 -0.029 0.072 0.554 83 P HA 0.094 nan 4.420 nan 0.000 0.249 83 P C -0.934 176.341 177.300 -0.042 0.000 1.229 83 P CA 0.419 63.522 63.100 0.006 0.000 0.788 83 P CB 0.236 31.960 31.700 0.040 0.000 1.072 84 L N 0.017 121.185 121.223 -0.092 0.000 2.399 84 L HA 0.118 nan 4.340 nan 0.000 0.265 84 L C -1.057 175.829 176.870 0.026 0.000 1.089 84 L CA -0.575 54.230 54.840 -0.057 0.000 0.802 84 L CB 0.731 42.678 42.059 -0.187 0.000 1.180 84 L HN -0.471 7.507 8.230 -0.116 0.183 0.454 85 D N 0.868 121.329 120.400 0.101 0.000 2.502 85 D HA 0.260 nan 4.640 nan 0.000 0.249 85 D C -0.022 176.332 176.300 0.090 0.000 1.092 85 D CA -0.186 53.853 54.000 0.065 0.000 0.839 85 D CB 2.263 43.087 40.800 0.040 0.000 1.264 85 D HN 0.281 8.758 8.370 0.180 0.000 0.511 86 G N 1.578 110.397 108.800 0.032 0.000 2.655 86 G HA2 -0.321 nan 3.960 nan 0.000 0.680 86 G HA3 -0.321 nan 3.960 nan 0.000 0.680 86 G C -1.550 173.366 174.900 0.027 0.000 1.302 86 G CA -0.596 44.485 45.100 -0.032 0.000 0.872 86 G HN 0.185 8.487 8.290 0.019 0.000 0.540 87 T N 2.799 117.301 114.554 -0.087 0.000 2.795 87 T HA 0.401 nan 4.350 nan 0.000 0.282 87 T C -0.601 174.012 174.700 -0.146 0.000 0.980 87 T CA 0.127 62.195 62.100 -0.053 0.000 1.012 87 T CB 1.188 69.994 68.868 -0.103 0.000 0.936 87 T HN 0.175 8.311 8.240 -0.173 0.000 0.457 88 Y N 5.254 125.448 120.300 -0.176 0.000 2.341 88 Y HA 0.410 nan 4.550 nan 0.000 0.338 88 Y C -1.278 174.526 175.900 -0.159 0.000 0.965 88 Y CA -1.619 56.364 58.100 -0.195 0.000 1.108 88 Y CB 2.304 40.679 38.460 -0.142 0.000 1.180 88 Y HN 0.725 9.129 8.280 0.208 0.000 0.458 89 R N 2.626 122.945 120.500 -0.302 0.000 2.357 89 R HA 0.415 nan 4.340 nan 0.000 0.296 89 R C -0.971 175.256 176.300 -0.123 0.000 1.052 89 R CA -0.804 55.131 56.100 -0.275 0.000 0.988 89 R CB 1.492 31.452 30.300 -0.566 0.000 1.025 89 R HN 0.531 8.396 8.270 -0.674 0.000 0.469 90 L N 3.300 124.459 121.223 -0.107 0.000 2.410 90 L HA -0.026 nan 4.340 nan 0.000 0.273 90 L C -1.198 175.613 176.870 -0.097 0.000 1.144 90 L CA 1.270 55.895 54.840 -0.360 0.000 0.863 90 L CB 0.264 41.966 42.059 -0.594 0.000 1.140 90 L HN 0.147 8.352 8.230 -0.042 0.000 0.463 91 I N 6.114 126.695 120.570 0.020 0.000 3.883 91 I HA 0.216 nan 4.170 nan 0.000 0.305 91 I C -2.033 174.182 176.117 0.163 0.000 1.247 91 I CA -0.441 60.964 61.300 0.175 0.000 1.350 91 I CB 2.615 40.780 38.000 0.276 0.000 1.194 91 I HN 0.774 8.952 8.210 -0.053 0.000 0.441 92 Q N -4.326 115.543 119.800 0.115 0.000 2.702 92 Q HA 0.454 nan 4.340 nan 0.000 0.289 92 Q C -2.524 173.586 176.000 0.184 0.000 0.923 92 Q CA -1.072 54.843 55.803 0.187 0.000 0.787 92 Q CB 2.983 31.775 28.738 0.089 0.000 1.476 92 Q HN -0.667 7.618 8.270 0.025 0.000 0.402 93 F N -3.871 116.161 119.950 0.136 0.000 2.576 93 F HA 0.942 nan 4.527 nan 0.000 0.313 93 F C -2.313 173.453 175.800 -0.056 0.000 1.078 93 F CA -1.810 56.159 58.000 -0.052 0.000 0.921 93 F CB 3.280 42.232 39.000 -0.079 0.000 1.232 93 F HN -0.036 8.217 8.300 -0.078 0.000 0.459 94 H N -4.081 115.051 119.070 0.102 0.000 2.943 94 H HA 0.735 nan 4.556 nan 0.000 0.323 94 H C -2.576 172.622 175.328 -0.217 0.000 1.296 94 H CA -1.800 54.191 56.048 -0.095 0.000 1.155 94 H CB 3.432 33.143 29.762 -0.084 0.000 1.882 94 H HN 0.275 8.262 8.280 -0.490 0.000 0.553 95 F N -3.683 116.205 119.950 -0.104 0.000 2.620 95 F HA 0.596 nan 4.527 nan 0.000 0.320 95 F C -0.903 174.938 175.800 0.068 0.000 1.069 95 F CA -1.566 56.465 58.000 0.050 0.000 0.953 95 F CB 3.950 42.993 39.000 0.072 0.000 1.322 95 F HN 0.174 8.521 8.300 0.079 0.000 0.479 96 H N -1.623 117.760 119.070 0.522 0.000 2.589 96 H HA 0.668 nan 4.556 nan 0.000 0.351 96 H C -1.800 173.846 175.328 0.530 0.000 1.074 96 H CA -0.690 55.551 56.048 0.322 0.000 1.203 96 H CB 2.966 32.891 29.762 0.270 0.000 1.558 96 H HN 0.297 8.948 8.280 0.618 0.000 0.522 97 W N 0.250 121.796 121.300 0.409 0.000 3.042 97 W HA 0.642 nan 4.660 nan 0.000 0.342 97 W C -2.559 174.184 176.519 0.372 0.000 1.240 97 W CA -1.520 56.045 57.345 0.367 0.000 1.166 97 W CB 1.907 31.629 29.460 0.436 0.000 1.469 97 W HN 0.860 9.284 8.180 -0.183 -0.354 0.579 98 G N -3.077 106.011 108.800 0.480 0.000 2.667 98 G HA2 0.547 nan 3.960 nan 0.000 0.310 98 G HA3 0.547 nan 3.960 nan 0.000 0.310 98 G C -0.648 174.474 174.900 0.371 0.000 1.259 98 G CA -1.948 43.387 45.100 0.392 0.000 1.019 98 G HN -0.408 8.191 8.290 0.516 0.000 0.496 99 S N -2.036 113.843 115.700 0.299 0.000 2.528 99 S HA 0.062 nan 4.470 nan 0.000 0.219 99 S C -0.049 174.658 174.600 0.178 0.000 0.985 99 S CA 1.640 59.979 58.200 0.232 0.000 0.914 99 S CB 0.533 63.849 63.200 0.192 0.000 0.776 99 S HN -0.090 8.596 8.310 0.321 -0.184 0.526 100 L N -0.310 121.012 121.223 0.165 0.000 2.371 100 L HA 0.284 nan 4.340 nan 0.000 0.262 100 L C -0.390 176.537 176.870 0.095 0.000 1.006 100 L CA -1.374 53.532 54.840 0.110 0.000 0.818 100 L CB 2.692 44.804 42.059 0.089 0.000 1.354 100 L HN -0.661 7.634 8.230 0.192 0.050 0.415 101 D N 1.583 122.020 120.400 0.062 0.000 2.354 101 D HA -0.148 nan 4.640 nan 0.000 0.216 101 D C 0.942 177.253 176.300 0.018 0.000 0.970 101 D CA 2.363 56.390 54.000 0.045 0.000 0.905 101 D CB 0.096 40.911 40.800 0.024 0.000 0.903 101 D HN 0.288 8.689 8.370 0.052 0.000 0.508 102 G N -4.238 104.562 108.800 0.001 0.000 3.337 102 G HA2 0.014 nan 3.960 nan 0.000 0.246 102 G HA3 0.014 nan 3.960 nan 0.000 0.246 102 G C -1.703 173.145 174.900 -0.086 0.000 1.131 102 G CA -0.327 44.745 45.100 -0.048 0.000 0.773 102 G HN -0.268 7.960 8.290 0.022 0.076 0.544 103 Q N -3.500 116.250 119.800 -0.083 0.000 2.590 103 Q HA 0.163 nan 4.340 nan 0.000 0.295 103 Q C -1.720 174.126 176.000 -0.256 0.000 0.973 103 Q CA -1.145 54.509 55.803 -0.250 0.000 0.768 103 Q CB 2.536 31.172 28.738 -0.170 0.000 1.479 103 Q HN -0.773 7.414 8.270 -0.021 0.071 0.419 104 G N -2.417 105.971 108.800 -0.687 0.000 2.905 104 G HA2 -0.236 nan 3.960 nan 0.000 0.196 104 G HA3 -0.236 nan 3.960 nan 0.000 0.196 104 G C -0.910 173.877 174.900 -0.188 0.000 1.044 104 G CA -0.179 44.715 45.100 -0.343 0.000 0.778 104 G HN 0.316 7.805 8.290 -1.335 0.000 0.474 105 S N 1.980 117.633 115.700 -0.079 0.000 2.600 105 S HA -0.041 nan 4.470 nan 0.000 0.265 105 S C 0.153 174.777 174.600 0.040 0.000 1.325 105 S CA 0.138 58.432 58.200 0.157 0.000 1.002 105 S CB 1.119 64.568 63.200 0.414 0.000 0.921 105 S HN -0.474 7.774 8.310 -0.104 0.000 0.554 106 E N 0.061 120.365 120.200 0.172 0.000 2.099 106 E HA -0.026 nan 4.350 nan 0.000 0.191 106 E C 0.463 177.069 176.600 0.010 0.000 0.962 106 E CA 1.570 58.035 56.400 0.107 0.000 0.826 106 E CB 0.955 30.686 29.700 0.051 0.000 0.788 106 E HN -0.067 8.611 8.360 0.228 -0.181 0.461 107 H N -0.483 118.689 119.070 0.170 0.000 2.629 107 H HA 0.058 nan 4.556 nan 0.000 0.357 107 H C -0.581 174.905 175.328 0.263 0.000 1.121 107 H CA 1.741 57.899 56.048 0.182 0.000 1.406 107 H CB 0.940 30.840 29.762 0.230 0.000 1.456 107 H HN -0.299 8.577 8.280 0.413 -0.348 0.579 108 T N -3.043 111.612 114.554 0.168 0.000 2.924 108 T HA 0.668 nan 4.350 nan 0.000 0.291 108 T C -1.617 173.050 174.700 -0.054 0.000 1.045 108 T CA -2.144 59.966 62.100 0.016 0.000 1.015 108 T CB 2.403 71.237 68.868 -0.057 0.000 1.103 108 T HN -0.207 8.095 8.240 0.103 0.000 0.496 109 V N 0.364 120.197 119.914 -0.134 0.000 2.378 109 V HA 0.461 nan 4.120 nan 0.000 0.288 109 V C -0.195 175.819 176.094 -0.134 0.000 1.016 109 V CA -1.131 61.068 62.300 -0.169 0.000 0.840 109 V CB 0.773 32.531 31.823 -0.108 0.000 0.994 109 V HN 0.159 8.256 8.190 -0.154 0.000 0.431 110 D N 9.668 129.987 120.400 -0.135 0.000 2.751 110 D HA -0.408 nan 4.640 nan 0.000 0.233 110 D C -0.599 175.653 176.300 -0.079 0.000 1.149 110 D CA 1.725 55.674 54.000 -0.086 0.000 0.682 110 D CB -1.532 39.238 40.800 -0.049 0.000 1.068 110 D HN 0.985 9.139 8.370 -0.181 0.107 0.429 111 K N -10.062 110.283 120.400 -0.092 0.000 3.553 111 K HA -0.592 nan 4.320 nan 0.000 0.303 111 K C -0.964 175.567 176.600 -0.115 0.000 1.327 111 K CA 1.257 57.492 56.287 -0.087 0.000 0.983 111 K CB -1.846 30.616 32.500 -0.065 0.000 1.275 111 K HN 0.293 8.688 8.250 -0.104 -0.208 0.453 112 K N 1.420 121.729 120.400 -0.152 0.000 2.368 112 K HA -0.107 nan 4.320 nan 0.000 0.282 112 K C -1.082 175.350 176.600 -0.279 0.000 1.035 112 K CA 0.271 56.417 56.287 -0.235 0.000 0.973 112 K CB 0.952 33.274 32.500 -0.296 0.000 0.957 112 K HN -0.260 7.721 8.250 -0.138 0.186 0.474 113 K N 4.750 124.978 120.400 -0.286 0.000 2.130 113 K HA 0.305 nan 4.320 nan 0.000 0.268 113 K C -0.868 175.538 176.600 -0.324 0.000 0.983 113 K CA -1.013 55.128 56.287 -0.243 0.000 0.893 113 K CB 1.657 34.005 32.500 -0.254 0.000 1.066 113 K HN 0.108 8.195 8.250 -0.272 0.000 0.450 114 Y N 1.312 121.523 120.300 -0.149 0.000 2.545 114 Y HA 0.236 nan 4.550 nan 0.000 0.324 114 Y C 0.277 176.175 175.900 -0.003 0.000 1.220 114 Y CA -0.814 57.252 58.100 -0.057 0.000 1.290 114 Y CB 2.143 40.615 38.460 0.019 0.000 1.355 114 Y HN 0.189 8.560 8.280 0.152 0.000 0.516 115 A N -0.765 122.197 122.820 0.236 0.000 2.014 115 A HA -0.085 nan 4.320 nan 0.000 0.218 115 A C -1.624 176.116 177.584 0.261 0.000 1.163 115 A CA 2.009 54.153 52.037 0.177 0.000 0.652 115 A CB 0.464 19.552 19.000 0.147 0.000 0.808 115 A HN 0.204 8.541 8.150 0.312 0.000 0.449 116 A N -6.584 116.442 122.820 0.342 0.000 2.586 116 A HA 0.486 nan 4.320 nan 0.000 0.290 116 A C -2.996 174.850 177.584 0.437 0.000 1.086 116 A CA -0.135 52.173 52.037 0.453 0.000 0.665 116 A CB 2.849 22.192 19.000 0.573 0.000 1.279 116 A HN -0.837 7.501 8.150 0.364 0.030 0.423 117 E N -1.564 118.896 120.200 0.433 0.000 2.290 117 E HA 0.734 nan 4.350 nan 0.000 0.274 117 E C -2.429 174.226 176.600 0.093 0.000 0.889 117 E CA -1.418 55.122 56.400 0.233 0.000 0.760 117 E CB 4.507 34.296 29.700 0.149 0.000 1.206 117 E HN 0.257 8.937 8.360 0.532 0.000 0.419 118 L N 6.619 127.809 121.223 -0.055 0.000 2.276 118 L HA 0.507 nan 4.340 nan 0.000 0.286 118 L C -2.110 174.619 176.870 -0.235 0.000 1.061 118 L CA -0.852 53.763 54.840 -0.376 0.000 0.807 118 L CB 1.466 43.284 42.059 -0.401 0.000 1.177 118 L HN 0.686 8.910 8.230 -0.010 0.000 0.429 119 H N 7.340 126.248 119.070 -0.271 0.000 2.511 119 H HA 0.426 nan 4.556 nan 0.000 0.328 119 H C -1.001 174.189 175.328 -0.229 0.000 1.044 119 H CA -2.186 53.754 56.048 -0.180 0.000 1.212 119 H CB 2.315 31.996 29.762 -0.134 0.000 1.428 119 H HN 0.831 8.833 8.280 -0.463 0.000 0.483 120 L N 4.920 126.165 121.223 0.036 0.000 2.264 120 L HA 0.322 nan 4.340 nan 0.000 0.287 120 L C -1.264 175.624 176.870 0.031 0.000 1.039 120 L CA -0.323 54.535 54.840 0.030 0.000 0.829 120 L CB 0.179 42.295 42.059 0.096 0.000 1.211 120 L HN 0.424 8.705 8.230 0.086 0.000 0.427 121 V N 5.669 125.567 119.914 -0.028 0.000 2.465 121 V HA 0.405 nan 4.120 nan 0.000 0.279 121 V C -1.134 174.957 176.094 -0.005 0.000 1.045 121 V CA -0.624 61.725 62.300 0.081 0.000 0.938 121 V CB 0.439 32.382 31.823 0.199 0.000 0.986 121 V HN 0.883 9.064 8.190 -0.016 0.000 0.467 122 H N 4.798 123.966 119.070 0.164 0.000 2.821 122 H HA 0.823 nan 4.556 nan 0.000 0.373 122 H C -1.408 174.145 175.328 0.375 0.000 1.165 122 H CA -1.736 54.436 56.048 0.207 0.000 1.154 122 H CB 3.472 33.300 29.762 0.109 0.000 1.765 122 H HN 0.063 8.556 8.280 0.356 0.000 0.549 123 W N -1.394 120.149 121.300 0.405 0.000 2.936 123 W HA 0.400 nan 4.660 nan 0.000 0.338 123 W C -2.510 174.036 176.519 0.045 0.000 1.121 123 W CA -2.661 54.830 57.345 0.243 0.000 1.209 123 W CB 2.819 32.407 29.460 0.212 0.000 1.420 123 W HN 0.445 8.626 8.180 0.003 0.000 0.516 124 N N 3.580 122.248 118.700 -0.053 0.000 2.416 124 N HA 0.216 nan 4.740 nan 0.000 0.265 124 N C 0.775 176.168 175.510 -0.194 0.000 1.195 124 N CA -0.289 52.403 53.050 -0.596 0.000 0.943 124 N CB 0.981 39.189 38.487 -0.465 0.000 1.115 124 N HN 0.395 8.909 8.380 0.224 0.000 0.481 128 Y N 1.101 121.449 120.300 0.080 0.000 2.495 128 Y HA 0.056 nan 4.550 nan 0.000 0.293 128 Y C 0.270 176.241 175.900 0.118 0.000 1.186 128 Y CA -0.758 57.390 58.100 0.080 0.000 1.266 128 Y CB 0.142 38.632 38.460 0.050 0.000 1.101 128 Y HN -0.302 7.896 8.280 -0.078 0.036 0.517 129 G N 0.809 109.786 108.800 0.295 0.000 3.163 129 G HA2 -0.569 nan 3.960 nan 0.000 0.227 129 G HA3 -0.569 nan 3.960 nan 0.000 0.227 129 G C -1.223 173.737 174.900 0.100 0.000 1.300 129 G CA 1.044 46.277 45.100 0.222 0.000 0.867 129 G HN 0.236 8.530 8.290 0.266 0.155 0.533 130 D N -2.579 117.698 120.400 -0.205 0.000 2.596 130 D HA 0.304 nan 4.640 nan 0.000 0.262 130 D C 0.026 175.771 176.300 -0.926 0.000 1.210 130 D CA -1.819 51.735 54.000 -0.743 0.000 0.873 130 D CB 2.102 42.702 40.800 -0.334 0.000 1.408 130 D HN -0.543 7.725 8.370 -0.072 0.059 0.441 131 F N 1.094 120.227 119.950 -1.363 0.000 2.154 131 F HA -0.319 nan 4.527 nan 0.000 0.301 131 F C 1.184 176.762 175.800 -0.371 0.000 1.087 131 F CA 3.789 61.259 58.000 -0.883 0.000 1.274 131 F CB 0.663 39.241 39.000 -0.703 0.000 1.009 131 F HN 0.603 8.173 8.300 -1.215 0.000 0.485 132 G N -2.386 106.326 108.800 -0.147 0.000 2.408 132 G HA2 -0.352 nan 3.960 nan 0.000 0.217 132 G HA3 -0.352 nan 3.960 nan 0.000 0.217 132 G C 0.577 175.375 174.900 -0.169 0.000 1.150 132 G CA 1.864 46.901 45.100 -0.105 0.000 0.776 132 G HN -0.329 7.937 8.290 -0.146 -0.064 0.542 133 K N 1.400 121.701 120.400 -0.165 0.000 2.167 133 K HA -0.091 nan 4.320 nan 0.000 0.203 133 K C 2.017 178.469 176.600 -0.248 0.000 1.052 133 K CA 1.692 57.893 56.287 -0.143 0.000 0.956 133 K CB 0.064 32.540 32.500 -0.039 0.000 0.735 133 K HN -0.516 7.819 8.250 -0.178 -0.192 0.451 134 A N 0.038 122.720 122.820 -0.229 0.000 1.940 134 A HA -0.129 nan 4.320 nan 0.000 0.219 134 A C 1.845 179.199 177.584 -0.384 0.000 1.176 134 A CA 2.963 54.840 52.037 -0.267 0.000 0.631 134 A CB -0.444 18.552 19.000 -0.008 0.000 0.814 134 A HN -0.121 7.911 8.150 -0.196 0.000 0.446 135 V N -7.262 112.387 119.914 -0.442 0.000 3.593 135 V HA -0.157 nan 4.120 nan 0.000 0.275 135 V C 0.518 176.463 176.094 -0.248 0.000 1.237 135 V CA 1.346 63.429 62.300 -0.360 0.000 1.194 135 V CB -2.318 29.284 31.823 -0.368 0.000 0.949 135 V HN -0.252 7.632 8.190 -0.510 0.000 0.467 136 Q N -1.370 118.267 119.800 -0.273 0.000 2.179 136 Q HA 0.116 nan 4.340 nan 0.000 0.213 136 Q C -0.490 175.356 176.000 -0.256 0.000 0.833 136 Q CA -0.365 55.310 55.803 -0.214 0.000 0.990 136 Q CB 0.799 29.427 28.738 -0.184 0.000 1.132 136 Q HN 0.071 7.943 8.270 -0.341 0.193 0.493 137 Q N -1.036 118.570 119.800 -0.323 0.000 2.372 137 Q HA 0.483 nan 4.340 nan 0.000 0.273 137 Q C -1.614 174.287 176.000 -0.165 0.000 1.078 137 Q CA -3.415 52.192 55.803 -0.326 0.000 0.806 137 Q CB 1.050 29.352 28.738 -0.727 0.000 1.332 137 Q HN -0.468 7.547 8.270 -0.316 0.066 0.435 138 P HA -0.189 nan 4.420 nan 0.000 0.219 138 P C -1.079 176.231 177.300 0.016 0.000 1.146 138 P CA 2.408 65.498 63.100 -0.017 0.000 0.808 138 P CB 0.221 31.926 31.700 0.008 0.000 0.779 139 D N -5.688 114.746 120.400 0.055 0.000 2.696 139 D HA 0.096 nan 4.640 nan 0.000 0.269 139 D C 0.752 177.191 176.300 0.231 0.000 1.319 139 D CA -1.480 52.607 54.000 0.144 0.000 0.826 139 D CB -1.155 39.755 40.800 0.183 0.000 1.086 139 D HN -0.196 8.160 8.370 0.038 0.037 0.481 140 G N -0.574 108.279 108.800 0.088 0.000 2.421 140 G HA2 -0.092 nan 3.960 nan 0.000 0.217 140 G HA3 -0.092 nan 3.960 nan 0.000 0.217 140 G C -1.207 173.814 174.900 0.200 0.000 1.143 140 G CA 1.160 46.304 45.100 0.074 0.000 0.784 140 G HN -0.118 8.107 8.290 -0.006 0.061 0.541 141 L N -1.850 119.474 121.223 0.168 0.000 2.370 141 L HA 0.707 nan 4.340 nan 0.000 0.266 141 L C -2.751 174.141 176.870 0.037 0.000 1.002 141 L CA -1.444 53.503 54.840 0.178 0.000 0.818 141 L CB 3.702 45.760 42.059 -0.002 0.000 1.325 141 L HN -0.150 8.134 8.230 0.089 0.000 0.418 142 A N 1.428 124.207 122.820 -0.068 0.000 2.353 142 A HA 0.741 nan 4.320 nan 0.000 0.299 142 A C -2.168 175.229 177.584 -0.312 0.000 1.089 142 A CA -1.287 50.494 52.037 -0.427 0.000 0.736 142 A CB 2.283 20.757 19.000 -0.877 0.000 1.195 142 A HN 0.472 8.612 8.150 0.164 0.108 0.447 143 V N 3.556 123.143 119.914 -0.546 0.000 2.459 143 V HA 0.551 nan 4.120 nan 0.000 0.295 143 V C -1.429 174.468 176.094 -0.329 0.000 1.029 143 V CA -1.380 60.616 62.300 -0.505 0.000 0.874 143 V CB 2.081 33.187 31.823 -1.196 0.000 0.985 143 V HN 0.191 7.951 8.190 -0.717 0.000 0.438 144 L N 6.421 127.601 121.223 -0.072 0.000 2.264 144 L HA 0.711 nan 4.340 nan 0.000 0.289 144 L C -1.115 175.821 176.870 0.109 0.000 1.044 144 L CA -1.060 53.771 54.840 -0.014 0.000 0.807 144 L CB 2.035 44.106 42.059 0.020 0.000 1.192 144 L HN 0.176 8.430 8.230 0.041 0.000 0.425 145 G N 4.721 113.620 108.800 0.165 0.000 2.415 145 G HA2 0.793 nan 3.960 nan 0.000 0.327 145 G HA3 0.793 nan 3.960 nan 0.000 0.327 145 G C -2.731 172.108 174.900 -0.102 0.000 1.182 145 G CA -1.456 43.772 45.100 0.213 0.000 0.924 145 G HN 0.908 9.263 8.290 0.107 0.000 0.470 146 I N 3.218 123.691 120.570 -0.163 0.000 2.499 146 I HA 0.425 nan 4.170 nan 0.000 0.288 146 I C -1.311 174.672 176.117 -0.224 0.000 1.048 146 I CA -1.279 59.902 61.300 -0.198 0.000 1.062 146 I CB 3.760 41.717 38.000 -0.071 0.000 1.238 146 I HN 0.417 8.575 8.210 -0.086 0.000 0.426 147 F N 5.621 125.520 119.950 -0.084 0.000 2.418 147 F HA 0.438 nan 4.527 nan 0.000 0.341 147 F C -0.803 174.938 175.800 -0.100 0.000 1.120 147 F CA 0.058 57.931 58.000 -0.212 0.000 1.232 147 F CB 0.718 39.239 39.000 -0.798 0.000 1.175 147 F HN 0.545 8.708 8.300 -0.227 0.000 0.569 148 L N 1.372 122.747 121.223 0.252 0.000 2.341 148 L HA 0.616 nan 4.340 nan 0.000 0.278 148 L C -2.055 174.987 176.870 0.287 0.000 1.005 148 L CA -0.821 54.163 54.840 0.240 0.000 0.818 148 L CB 2.576 44.801 42.059 0.277 0.000 1.259 148 L HN 0.537 8.968 8.230 0.336 0.000 0.418 149 K N 2.040 122.590 120.400 0.249 0.000 2.208 149 K HA 0.435 nan 4.320 nan 0.000 0.247 149 K C -1.431 175.244 176.600 0.126 0.000 0.953 149 K CA -2.036 54.399 56.287 0.246 0.000 0.837 149 K CB 2.208 34.872 32.500 0.272 0.000 1.131 149 K HN 0.552 8.916 8.250 0.191 0.000 0.431 150 V N 0.732 120.695 119.914 0.082 0.000 2.583 150 V HA 0.382 nan 4.120 nan 0.000 0.287 150 V C 0.150 176.262 176.094 0.031 0.000 1.051 150 V CA 1.438 63.758 62.300 0.033 0.000 1.010 150 V CB -0.581 31.250 31.823 0.013 0.000 0.988 150 V HN 0.514 8.755 8.190 0.085 0.000 0.478 151 G N 6.430 115.241 108.800 0.018 0.000 2.623 151 G HA2 0.218 nan 3.960 nan 0.000 0.085 151 G HA3 0.218 nan 3.960 nan 0.000 0.085 151 G C -2.002 172.903 174.900 0.009 0.000 1.116 151 G CA 0.615 45.726 45.100 0.017 0.000 1.200 151 G HN 0.619 8.819 8.290 0.006 0.094 0.556 152 S N 1.544 117.252 115.700 0.014 0.000 2.614 152 S HA 0.055 nan 4.470 nan 0.000 0.265 152 S C -0.409 174.196 174.600 0.009 0.000 1.303 152 S CA -0.443 57.763 58.200 0.010 0.000 1.000 152 S CB 1.232 64.441 63.200 0.015 0.000 0.935 152 S HN 0.107 8.429 8.310 0.020 0.000 0.551 153 A N 1.145 123.968 122.820 0.005 0.000 2.445 153 A HA -0.020 nan 4.320 nan 0.000 0.242 153 A C -0.976 176.622 177.584 0.025 0.000 1.075 153 A CA 0.169 52.209 52.037 0.005 0.000 0.777 153 A CB 0.274 19.276 19.000 0.003 0.000 1.013 153 A HN 0.070 8.223 8.150 0.005 0.000 0.493 154 K N 4.952 125.374 120.400 0.037 0.000 2.264 154 K HA 0.424 nan 4.320 nan 0.000 0.277 154 K C -0.719 175.927 176.600 0.077 0.000 1.067 154 K CA -3.265 53.061 56.287 0.065 0.000 0.900 154 K CB 0.352 32.908 32.500 0.093 0.000 1.124 154 K HN 0.133 8.740 8.250 0.025 -0.342 0.469 155 P HA -0.125 nan 4.420 nan 0.000 0.215 155 P C 0.985 178.354 177.300 0.115 0.000 1.157 155 P CA 2.082 65.226 63.100 0.074 0.000 0.863 155 P CB 0.312 32.043 31.700 0.052 0.000 0.787 156 G N -3.366 105.510 108.800 0.126 0.000 2.535 156 G HA2 -0.195 nan 3.960 nan 0.000 0.218 156 G HA3 -0.195 nan 3.960 nan 0.000 0.218 156 G C 1.074 176.187 174.900 0.354 0.000 1.122 156 G CA 1.240 46.448 45.100 0.181 0.000 0.769 156 G HN 0.465 8.814 8.290 0.100 0.000 0.549 157 L N 0.629 122.027 121.223 0.292 0.000 2.446 157 L HA 0.029 nan 4.340 nan 0.000 0.219 157 L C 1.073 178.093 176.870 0.250 0.000 1.116 157 L CA 1.037 56.071 54.840 0.323 0.000 0.844 157 L CB -0.141 42.053 42.059 0.225 0.000 0.970 157 L HN -0.632 7.548 8.230 0.205 0.173 0.457 158 Q N -0.256 119.659 119.800 0.191 0.000 2.135 158 Q HA -0.381 nan 4.340 nan 0.000 0.204 158 Q C 1.734 177.825 176.000 0.152 0.000 0.981 158 Q CA 3.287 59.167 55.803 0.128 0.000 0.856 158 Q CB -0.800 27.995 28.738 0.095 0.000 0.902 158 Q HN -0.095 8.136 8.270 0.185 0.151 0.425 159 K N -1.581 118.970 120.400 0.251 0.000 2.103 159 K HA -0.313 nan 4.320 nan 0.000 0.207 159 K C 2.531 179.301 176.600 0.284 0.000 1.048 159 K CA 3.101 59.564 56.287 0.293 0.000 0.930 159 K CB -0.910 31.857 32.500 0.446 0.000 0.716 159 K HN 0.021 8.435 8.250 0.312 0.023 0.444 160 V N -0.208 119.826 119.914 0.200 0.000 2.379 160 V HA -0.269 nan 4.120 nan 0.000 0.245 160 V C 1.599 177.588 176.094 -0.174 0.000 1.044 160 V CA 4.024 66.280 62.300 -0.074 0.000 1.036 160 V CB -0.409 31.403 31.823 -0.019 0.000 0.664 160 V HN -0.552 7.773 8.190 0.255 0.018 0.453 161 V N -1.265 118.619 119.914 -0.050 0.000 2.427 161 V HA -0.353 nan 4.120 nan 0.000 0.248 161 V C 2.542 178.576 176.094 -0.100 0.000 1.051 161 V CA 3.453 65.701 62.300 -0.086 0.000 1.048 161 V CB -0.823 30.981 31.823 -0.032 0.000 0.666 161 V HN -0.751 7.373 8.190 0.043 0.092 0.456 162 D N -0.212 120.165 120.400 -0.039 0.000 2.144 162 D HA -0.139 nan 4.640 nan 0.000 0.200 162 D C 2.514 178.778 176.300 -0.060 0.000 0.978 162 D CA 3.192 57.174 54.000 -0.030 0.000 0.833 162 D CB -0.245 40.566 40.800 0.018 0.000 0.961 162 D HN 0.024 8.399 8.370 0.009 0.000 0.470 163 V N -0.549 119.320 119.914 -0.076 0.000 3.305 163 V HA -0.177 nan 4.120 nan 0.000 0.269 163 V C 1.704 177.668 176.094 -0.217 0.000 1.157 163 V CA 1.875 64.106 62.300 -0.114 0.000 1.157 163 V CB -0.955 30.822 31.823 -0.077 0.000 0.772 163 V HN -0.683 7.474 8.190 -0.056 0.000 0.498 164 L N -0.796 120.258 121.223 -0.282 0.000 2.275 164 L HA -0.366 nan 4.340 nan 0.000 0.215 164 L C 2.011 178.751 176.870 -0.215 0.000 1.119 164 L CA 2.678 57.310 54.840 -0.347 0.000 0.790 164 L CB -0.941 40.866 42.059 -0.418 0.000 0.919 164 L HN -0.636 7.382 8.230 -0.256 0.059 0.443 165 D N 0.295 120.606 120.400 -0.148 0.000 2.219 165 D HA -0.184 nan 4.640 nan 0.000 0.205 165 D C 2.232 178.480 176.300 -0.088 0.000 0.970 165 D CA 3.265 57.205 54.000 -0.100 0.000 0.851 165 D CB -0.052 40.705 40.800 -0.072 0.000 0.943 165 D HN -0.447 7.810 8.370 -0.140 0.028 0.488 166 S N -1.537 114.106 115.700 -0.096 0.000 2.447 166 S HA -0.217 nan 4.470 nan 0.000 0.233 166 S C 0.364 174.913 174.600 -0.084 0.000 1.006 166 S CA 2.395 60.548 58.200 -0.078 0.000 0.957 166 S CB 0.576 63.732 63.200 -0.073 0.000 0.773 166 S HN -0.169 7.959 8.310 -0.110 0.116 0.507 167 I N -6.980 113.522 120.570 -0.114 0.000 3.176 167 I HA 0.333 nan 4.170 nan 0.000 0.339 167 I C -0.569 175.494 176.117 -0.090 0.000 1.505 167 I CA -1.790 59.447 61.300 -0.104 0.000 0.969 167 I CB -0.093 37.822 38.000 -0.142 0.000 1.636 167 I HN -0.822 7.139 8.210 -0.140 0.165 0.523 168 K N 1.202 121.558 120.400 -0.073 0.000 2.148 168 K HA -0.283 nan 4.320 nan 0.000 0.204 168 K C -1.052 175.529 176.600 -0.032 0.000 1.050 168 K CA 2.666 58.920 56.287 -0.056 0.000 0.942 168 K CB 0.714 33.188 32.500 -0.044 0.000 0.724 168 K HN -0.471 7.737 8.250 -0.070 0.000 0.446 169 T N -8.619 105.919 114.554 -0.027 0.000 2.942 169 T HA 0.339 nan 4.350 nan 0.000 0.289 169 T C -0.979 173.712 174.700 -0.016 0.000 1.044 169 T CA -3.345 58.748 62.100 -0.013 0.000 1.023 169 T CB 3.179 72.041 68.868 -0.010 0.000 1.123 169 T HN -0.952 7.232 8.240 -0.034 0.035 0.512 170 K N 2.047 122.440 120.400 -0.012 0.000 2.466 170 K HA -0.527 nan 4.320 nan 0.000 0.278 170 K C 1.131 177.709 176.600 -0.037 0.000 1.048 170 K CA 1.275 57.543 56.287 -0.032 0.000 1.088 170 K CB -0.014 32.458 32.500 -0.047 0.000 0.884 170 K HN 0.130 8.281 8.250 0.002 0.100 0.478 171 G N 7.061 115.836 108.800 -0.041 0.000 2.238 171 G HA2 -0.402 nan 3.960 nan 0.000 0.217 171 G HA3 -0.402 nan 3.960 nan 0.000 0.217 171 G C -0.735 174.145 174.900 -0.034 0.000 0.996 171 G CA -0.158 44.920 45.100 -0.037 0.000 0.632 171 G HN 0.632 8.791 8.290 -0.041 0.107 0.503 172 K N 1.679 122.058 120.400 -0.035 0.000 2.202 172 K HA 0.125 nan 4.320 nan 0.000 0.264 172 K C -1.296 175.276 176.600 -0.047 0.000 1.010 172 K CA 0.443 56.707 56.287 -0.039 0.000 0.940 172 K CB 1.112 33.586 32.500 -0.042 0.000 0.983 172 K HN -0.434 7.730 8.250 -0.034 0.066 0.475 173 S N -1.164 114.507 115.700 -0.048 0.000 2.588 173 S HA 0.835 nan 4.470 nan 0.000 0.275 173 S C -1.716 172.852 174.600 -0.053 0.000 1.130 173 S CA -1.705 56.461 58.200 -0.057 0.000 0.855 173 S CB 3.440 66.613 63.200 -0.045 0.000 1.116 173 S HN -0.017 8.268 8.310 -0.042 0.000 0.472 174 A N -0.002 122.785 122.820 -0.056 0.000 2.498 174 A HA 0.278 nan 4.320 nan 0.000 0.298 174 A C -2.309 175.284 177.584 0.015 0.000 1.075 174 A CA -1.096 50.927 52.037 -0.024 0.000 0.714 174 A CB 2.901 21.883 19.000 -0.029 0.000 1.299 174 A HN 0.522 8.627 8.150 -0.075 0.000 0.407 175 D N 0.201 120.621 120.400 0.034 0.000 2.382 175 D HA 0.154 nan 4.640 nan 0.000 0.245 175 D C -1.450 174.935 176.300 0.143 0.000 1.120 175 D CA 1.528 55.559 54.000 0.052 0.000 0.890 175 D CB 0.650 41.463 40.800 0.021 0.000 1.201 175 D HN 0.038 8.422 8.370 0.023 0.000 0.433 176 F N 3.088 122.986 119.950 -0.086 0.000 3.065 176 F HA 0.171 nan 4.527 nan 0.000 0.383 176 F C -1.976 173.779 175.800 -0.075 0.000 1.259 176 F CA -0.304 57.643 58.000 -0.088 0.000 1.217 176 F CB 2.247 41.159 39.000 -0.147 0.000 2.042 176 F HN 0.084 8.336 8.300 0.097 0.106 0.641 177 T N 0.012 114.444 114.554 -0.203 0.000 2.927 177 T HA 0.205 nan 4.350 nan 0.000 0.281 177 T C 0.070 174.647 174.700 -0.204 0.000 0.998 177 T CA -1.067 60.934 62.100 -0.166 0.000 1.019 177 T CB 0.944 69.761 68.868 -0.085 0.000 1.061 177 T HN -0.402 7.741 8.240 -0.162 0.000 0.518 178 N N -2.784 115.847 118.700 -0.114 0.000 2.776 178 N HA -0.430 nan 4.740 nan 0.000 0.250 178 N C -1.180 174.287 175.510 -0.073 0.000 1.112 178 N CA 1.434 54.439 53.050 -0.074 0.000 0.733 178 N CB -0.853 37.590 38.487 -0.073 0.000 1.097 178 N HN 0.374 8.701 8.380 -0.088 0.000 0.558 179 F N 1.465 121.284 119.950 -0.220 0.000 2.420 179 F HA -0.067 nan 4.527 nan 0.000 0.352 179 F C -1.509 174.366 175.800 0.126 0.000 1.108 179 F CA 0.247 58.177 58.000 -0.118 0.000 1.162 179 F CB 1.049 39.942 39.000 -0.178 0.000 1.118 179 F HN -0.272 7.995 8.300 -0.022 0.019 0.510 180 D N 7.989 127.960 120.400 -0.716 0.000 2.359 180 D HA 0.317 nan 4.640 nan 0.000 0.230 180 D C -0.314 175.690 176.300 -0.493 0.000 1.118 180 D CA -4.252 49.514 54.000 -0.390 0.000 0.844 180 D CB 1.497 42.146 40.800 -0.251 0.000 1.059 180 D HN 0.124 7.926 8.370 -0.946 0.000 0.493 181 P HA -0.008 nan 4.420 nan 0.000 0.229 181 P C 1.327 178.657 177.300 0.050 0.000 1.160 181 P CA 0.980 64.116 63.100 0.059 0.000 0.777 181 P CB 0.424 32.118 31.700 -0.010 0.000 0.814 182 R N -0.744 119.800 120.500 0.073 0.000 2.170 182 R HA -0.275 nan 4.340 nan 0.000 0.242 182 R C 2.474 178.788 176.300 0.023 0.000 1.145 182 R CA 3.044 59.192 56.100 0.081 0.000 0.984 182 R CB -0.605 29.726 30.300 0.052 0.000 0.869 182 R HN -0.381 8.117 8.270 0.052 -0.196 0.455 183 G N -2.312 106.476 108.800 -0.021 0.000 2.776 183 G HA2 -0.116 nan 3.960 nan 0.000 0.209 183 G HA3 -0.116 nan 3.960 nan 0.000 0.209 183 G C -0.363 174.576 174.900 0.065 0.000 1.145 183 G CA 1.026 46.131 45.100 0.007 0.000 0.791 183 G HN -0.496 7.705 8.290 -0.087 0.037 0.530 184 L N -2.208 119.057 121.223 0.070 0.000 2.693 184 L HA 0.154 nan 4.340 nan 0.000 0.235 184 L C -0.266 176.631 176.870 0.045 0.000 1.127 184 L CA -0.610 54.278 54.840 0.081 0.000 0.914 184 L CB 0.318 42.400 42.059 0.038 0.000 1.193 184 L HN -0.174 7.909 8.230 0.052 0.178 0.502 185 L N -0.017 121.226 121.223 0.033 0.000 2.371 185 L HA 0.349 nan 4.340 nan 0.000 0.272 185 L C -1.161 175.713 176.870 0.007 0.000 1.124 185 L CA -2.156 52.691 54.840 0.011 0.000 0.816 185 L CB -0.420 41.637 42.059 -0.003 0.000 1.129 185 L HN -0.592 7.604 8.230 0.037 0.056 0.448 186 P HA 0.043 nan 4.420 nan 0.000 0.274 186 P C -0.861 176.426 177.300 -0.023 0.000 1.260 186 P CA -0.653 62.442 63.100 -0.009 0.000 0.793 186 P CB 0.677 32.366 31.700 -0.018 0.000 1.048 187 E N -1.115 119.070 120.200 -0.025 0.000 2.072 187 E HA -0.274 nan 4.350 nan 0.000 0.191 187 E C -0.640 175.931 176.600 -0.047 0.000 0.985 187 E CA 1.845 58.226 56.400 -0.032 0.000 0.801 187 E CB 0.321 30.003 29.700 -0.030 0.000 0.750 187 E HN -0.079 8.494 8.360 -0.019 -0.225 0.452 188 S N -3.631 112.031 115.700 -0.062 0.000 2.541 188 S HA 0.014 nan 4.470 nan 0.000 0.283 188 S C -0.393 174.157 174.600 -0.083 0.000 1.196 188 S CA -1.026 57.124 58.200 -0.083 0.000 1.062 188 S CB 0.795 63.920 63.200 -0.125 0.000 1.009 188 S HN -0.450 8.099 8.310 -0.061 -0.276 0.502 189 L N 4.757 125.942 121.223 -0.065 0.000 2.741 189 L HA 0.181 nan 4.340 nan 0.000 0.237 189 L C -0.519 176.376 176.870 0.042 0.000 1.178 189 L CA -1.344 53.478 54.840 -0.030 0.000 0.973 189 L CB -0.337 41.704 42.059 -0.030 0.000 1.255 189 L HN 0.332 8.526 8.230 -0.061 0.000 0.498 190 D N -0.774 119.574 120.400 -0.087 0.000 2.399 190 D HA 0.127 nan 4.640 nan 0.000 0.241 190 D C -1.144 175.070 176.300 -0.144 0.000 1.133 190 D CA 1.445 55.342 54.000 -0.173 0.000 0.890 190 D CB 0.988 41.462 40.800 -0.542 0.000 1.201 190 D HN -0.785 7.420 8.370 -0.156 0.071 0.432 191 Y N -3.652 116.562 120.300 -0.142 0.000 2.670 191 Y HA 0.801 nan 4.550 nan 0.000 0.334 191 Y C -2.409 173.496 175.900 0.008 0.000 1.185 191 Y CA -2.019 56.014 58.100 -0.111 0.000 1.053 191 Y CB 3.023 41.471 38.460 -0.021 0.000 1.298 191 Y HN 0.286 8.386 8.280 -0.300 0.000 0.459 192 W N -1.978 119.585 121.300 0.439 0.000 2.639 192 W HA 0.640 nan 4.660 nan 0.000 0.347 192 W C -1.474 175.287 176.519 0.404 0.000 1.067 192 W CA -1.478 56.061 57.345 0.324 0.000 1.218 192 W CB 3.638 33.268 29.460 0.282 0.000 1.393 192 W HN 0.539 9.049 8.180 0.550 0.000 0.557 193 T N 2.599 117.495 114.554 0.571 0.000 2.956 193 T HA 0.770 nan 4.350 nan 0.000 0.312 193 T C -2.698 172.256 174.700 0.423 0.000 1.151 193 T CA -0.988 61.373 62.100 0.436 0.000 1.024 193 T CB 2.067 71.154 68.868 0.366 0.000 1.140 193 T HN 0.426 8.966 8.240 0.500 0.000 0.473 194 Y N 0.957 121.393 120.300 0.227 0.000 2.638 194 Y HA 0.721 nan 4.550 nan 0.000 0.335 194 Y C -3.573 172.453 175.900 0.211 0.000 1.155 194 Y CA -3.009 55.201 58.100 0.183 0.000 1.046 194 Y CB 0.437 38.990 38.460 0.154 0.000 1.303 194 Y HN 0.053 8.390 8.280 0.095 0.000 0.460 195 P HA 0.473 nan 4.420 nan 0.000 0.286 195 P C -1.271 176.092 177.300 0.105 0.000 1.269 195 P CA -0.796 62.318 63.100 0.023 0.000 0.787 195 P CB 0.918 32.669 31.700 0.086 0.000 0.920 196 G N 1.897 110.768 108.800 0.119 0.000 2.896 196 G HA2 0.568 nan 3.960 nan 0.000 0.247 196 G HA3 0.568 nan 3.960 nan 0.000 0.247 196 G C -2.597 172.462 174.900 0.265 0.000 1.187 196 G CA 0.036 45.321 45.100 0.308 0.000 0.837 196 G HN 0.829 9.159 8.290 0.068 0.000 0.559 197 S N -1.741 114.180 115.700 0.368 0.000 2.806 197 S HA 0.842 nan 4.470 nan 0.000 0.306 197 S C -0.718 174.071 174.600 0.316 0.000 1.167 197 S CA -2.208 56.133 58.200 0.236 0.000 0.847 197 S CB 3.024 66.325 63.200 0.169 0.000 1.216 197 S HN 0.081 8.717 8.310 0.544 0.000 0.532 198 L N -0.747 120.573 121.223 0.162 0.000 2.436 198 L HA 0.003 nan 4.340 nan 0.000 0.265 198 L C -0.150 176.831 176.870 0.186 0.000 1.168 198 L CA 0.585 55.524 54.840 0.164 0.000 0.815 198 L CB 0.496 42.574 42.059 0.032 0.000 1.109 198 L HN -0.088 8.193 8.230 0.084 0.000 0.462 199 T N -7.033 107.671 114.554 0.251 0.000 3.086 199 T HA 0.093 nan 4.350 nan 0.000 0.250 199 T C -0.364 174.437 174.700 0.170 0.000 1.074 199 T CA -0.385 61.859 62.100 0.239 0.000 0.988 199 T CB 0.124 69.160 68.868 0.280 0.000 0.988 199 T HN 0.155 8.589 8.240 0.323 0.000 0.530 200 T N -4.350 110.136 114.554 -0.113 0.000 2.924 200 T HA 0.480 nan 4.350 nan 0.000 0.291 200 T C -2.390 171.669 174.700 -1.067 0.000 1.045 200 T CA -3.187 58.493 62.100 -0.701 0.000 1.015 200 T CB 0.738 69.308 68.868 -0.497 0.000 1.103 200 T HN -0.821 7.315 8.240 -0.076 0.058 0.496 201 P HA 0.037 nan 4.420 nan 0.000 0.264 201 P C -1.339 175.276 177.300 -1.141 0.000 1.179 201 P CA -1.044 60.932 63.100 -1.873 0.000 0.763 201 P CB -0.106 29.855 31.700 -2.899 0.000 0.806 202 P HA 0.027 nan 4.420 nan 0.000 0.249 202 P C -0.543 176.494 177.300 -0.437 0.000 1.241 202 P CA -0.148 62.527 63.100 -0.708 0.000 0.781 202 P CB 0.264 31.825 31.700 -0.231 0.000 1.088 203 L N -4.444 116.545 121.223 -0.389 0.000 3.843 203 L HA -0.442 nan 4.340 nan 0.000 0.411 203 L C -0.524 176.317 176.870 -0.049 0.000 1.205 203 L CA 0.417 55.157 54.840 -0.167 0.000 0.945 203 L CB -2.008 39.981 42.059 -0.116 0.000 1.929 203 L HN -0.451 7.427 8.230 -0.471 0.069 0.934 204 L N -1.991 119.196 121.223 -0.060 0.000 2.456 204 L HA -0.030 nan 4.340 nan 0.000 0.272 204 L C 0.739 177.608 176.870 -0.002 0.000 1.189 204 L CA 0.359 55.181 54.840 -0.029 0.000 0.846 204 L CB 0.551 42.575 42.059 -0.058 0.000 1.111 204 L HN -0.427 7.718 8.230 -0.102 0.024 0.475 205 E N 3.532 123.737 120.200 0.008 0.000 2.201 205 E HA 0.050 nan 4.350 nan 0.000 0.272 205 E C -1.230 175.370 176.600 0.001 0.000 1.228 205 E CA 0.142 56.560 56.400 0.030 0.000 1.305 205 E CB -1.230 28.497 29.700 0.045 0.000 1.381 205 E HN 0.589 8.950 8.360 0.001 0.000 0.475 206 C N -1.375 117.910 119.300 -0.026 0.000 3.183 206 C HA 0.247 nan 4.460 nan 0.000 0.285 206 C C -1.169 173.786 174.990 -0.057 0.000 1.313 206 C CA -0.485 58.498 59.018 -0.058 0.000 1.711 206 C CB 0.533 28.207 27.740 -0.110 0.000 2.135 206 C HN -0.366 7.798 8.230 -0.019 0.055 0.651 207 V N 0.880 120.751 119.914 -0.071 0.000 2.459 207 V HA 0.372 nan 4.120 nan 0.000 0.295 207 V C -1.402 174.565 176.094 -0.211 0.000 1.029 207 V CA -0.921 61.261 62.300 -0.196 0.000 0.874 207 V CB 1.822 33.422 31.823 -0.372 0.000 0.985 207 V HN -0.531 7.645 8.190 -0.023 0.000 0.438 208 T N 8.440 122.837 114.554 -0.261 0.000 2.727 208 T HA 0.412 nan 4.350 nan 0.000 0.298 208 T C -1.115 173.359 174.700 -0.377 0.000 0.942 208 T CA 0.221 62.174 62.100 -0.245 0.000 0.997 208 T CB -0.017 68.716 68.868 -0.226 0.000 0.917 208 T HN 0.480 8.571 8.240 -0.249 0.000 0.487 209 W N 7.699 128.770 121.300 -0.381 0.000 2.315 209 W HA 0.408 nan 4.660 nan 0.000 0.316 209 W C -0.812 175.574 176.519 -0.223 0.000 1.211 209 W CA -0.775 56.361 57.345 -0.349 0.000 1.201 209 W CB 1.416 30.544 29.460 -0.553 0.000 1.184 209 W HN 0.657 8.717 8.180 -0.201 0.000 0.544 210 I N 3.775 124.407 120.570 0.102 0.000 2.411 210 I HA 0.469 nan 4.170 nan 0.000 0.284 210 I C -1.870 174.333 176.117 0.144 0.000 1.012 210 I CA -0.673 60.655 61.300 0.048 0.000 1.119 210 I CB 1.294 39.151 38.000 -0.238 0.000 1.261 210 I HN 0.735 8.994 8.210 0.083 0.000 0.448 211 V N 7.630 127.693 119.914 0.248 0.000 2.384 211 V HA 0.612 nan 4.120 nan 0.000 0.287 211 V C -0.937 175.305 176.094 0.246 0.000 1.020 211 V CA -1.501 60.903 62.300 0.174 0.000 0.850 211 V CB 1.502 33.418 31.823 0.156 0.000 0.987 211 V HN 0.545 8.960 8.190 0.375 0.000 0.436 212 L N 6.377 127.640 121.223 0.067 0.000 2.371 212 L HA 0.184 nan 4.340 nan 0.000 0.272 212 L C -0.181 176.704 176.870 0.025 0.000 1.124 212 L CA -0.130 54.719 54.840 0.016 0.000 0.816 212 L CB -0.014 42.024 42.059 -0.036 0.000 1.129 212 L HN 0.192 8.396 8.230 -0.044 0.000 0.448 213 K N 3.724 123.957 120.400 -0.278 0.000 2.026 213 K HA -0.246 nan 4.320 nan 0.000 0.208 213 K C 0.035 176.575 176.600 -0.101 0.000 1.048 213 K CA 2.091 58.100 56.287 -0.463 0.000 0.929 213 K CB 0.393 32.301 32.500 -0.986 0.000 0.713 213 K HN 0.354 8.407 8.250 -0.329 0.000 0.439 214 E N -0.715 119.417 120.200 -0.114 0.000 2.229 214 E HA 0.270 nan 4.350 nan 0.000 0.283 214 E C -1.988 174.627 176.600 0.025 0.000 1.030 214 E CA -2.970 53.405 56.400 -0.043 0.000 0.836 214 E CB 0.905 30.557 29.700 -0.080 0.000 1.068 214 E HN -0.079 8.194 8.360 -0.145 0.000 0.401 215 P HA 0.306 nan 4.420 nan 0.000 0.279 215 P C -1.048 176.288 177.300 0.060 0.000 1.252 215 P CA -0.765 62.366 63.100 0.051 0.000 0.811 215 P CB 0.761 32.477 31.700 0.027 0.000 1.035 216 I N -2.901 117.714 120.570 0.075 0.000 2.577 216 I HA 0.454 nan 4.170 nan 0.000 0.305 216 I C -1.193 174.983 176.117 0.099 0.000 0.986 216 I CA -1.791 59.557 61.300 0.080 0.000 1.189 216 I CB 2.201 40.255 38.000 0.089 0.000 1.355 216 I HN 0.171 8.433 8.210 0.086 0.000 0.476 217 S N 1.530 117.280 115.700 0.082 0.000 2.509 217 S HA 0.652 nan 4.470 nan 0.000 0.297 217 S C -0.689 173.946 174.600 0.059 0.000 1.118 217 S CA -1.416 56.831 58.200 0.078 0.000 1.074 217 S CB 1.528 64.765 63.200 0.062 0.000 1.038 217 S HN -0.302 8.049 8.310 0.069 0.000 0.498 218 V N -4.579 115.358 119.914 0.038 0.000 3.046 218 V HA 0.787 nan 4.120 nan 0.000 0.316 218 V C -1.348 174.727 176.094 -0.032 0.000 1.104 218 V CA -3.274 59.022 62.300 -0.006 0.000 1.006 218 V CB 3.398 35.190 31.823 -0.052 0.000 1.058 218 V HN 0.779 8.995 8.190 0.043 0.000 0.440 219 S N -0.149 115.519 115.700 -0.053 0.000 2.645 219 S HA 0.380 nan 4.470 nan 0.000 0.266 219 S C 1.502 176.052 174.600 -0.084 0.000 1.258 219 S CA -0.411 57.757 58.200 -0.052 0.000 0.990 219 S CB 1.627 64.800 63.200 -0.045 0.000 0.967 219 S HN -0.297 8.209 8.310 -0.060 -0.231 0.556 220 S N 1.373 117.034 115.700 -0.065 0.000 2.399 220 S HA -0.322 nan 4.470 nan 0.000 0.231 220 S C 2.010 176.547 174.600 -0.104 0.000 1.022 220 S CA 3.372 61.526 58.200 -0.076 0.000 0.983 220 S CB -0.304 62.870 63.200 -0.043 0.000 0.803 220 S HN 0.727 9.010 8.310 -0.045 0.000 0.480 221 E N 1.756 121.902 120.200 -0.091 0.000 2.110 221 E HA -0.329 nan 4.350 nan 0.000 0.193 221 E C 2.387 178.898 176.600 -0.149 0.000 0.988 221 E CA 3.216 59.559 56.400 -0.096 0.000 0.804 221 E CB -1.196 28.464 29.700 -0.068 0.000 0.745 221 E HN 0.080 8.397 8.360 -0.072 0.000 0.458 222 Q N -0.736 118.953 119.800 -0.185 0.000 1.990 222 Q HA -0.249 nan 4.340 nan 0.000 0.200 222 Q C 2.886 178.558 176.000 -0.547 0.000 0.980 222 Q CA 3.103 58.736 55.803 -0.284 0.000 0.832 222 Q CB 0.266 28.862 28.738 -0.238 0.000 0.897 222 Q HN -0.614 7.566 8.270 -0.149 0.000 0.427 223 V N -2.496 117.059 119.914 -0.597 0.000 2.594 223 V HA -0.288 nan 4.120 nan 0.000 0.253 223 V C 1.826 177.627 176.094 -0.487 0.000 1.069 223 V CA 2.846 64.648 62.300 -0.830 0.000 1.082 223 V CB -1.291 30.270 31.823 -0.436 0.000 0.680 223 V HN -0.551 7.397 8.190 -0.405 0.000 0.469 224 L N -0.475 120.588 121.223 -0.267 0.000 2.042 224 L HA -0.291 nan 4.340 nan 0.000 0.210 224 L C 1.914 178.716 176.870 -0.114 0.000 1.076 224 L CA 3.010 57.770 54.840 -0.133 0.000 0.749 224 L CB -0.507 41.495 42.059 -0.095 0.000 0.893 224 L HN 0.096 8.158 8.230 -0.249 0.019 0.432 225 K N -2.647 117.659 120.400 -0.156 0.000 2.097 225 K HA -0.307 nan 4.320 nan 0.000 0.206 225 K C 2.961 179.534 176.600 -0.046 0.000 1.049 225 K CA 2.382 58.611 56.287 -0.097 0.000 0.933 225 K CB -0.893 31.543 32.500 -0.106 0.000 0.717 225 K HN -0.533 7.573 8.250 -0.219 0.013 0.442 226 F N -0.397 119.307 119.950 -0.410 0.000 2.126 226 F HA -0.282 nan 4.527 nan 0.000 0.299 226 F C 2.508 178.122 175.800 -0.310 0.000 1.096 226 F CA 1.195 58.780 58.000 -0.692 0.000 1.255 226 F CB -1.102 37.024 39.000 -1.457 0.000 0.997 226 F HN -0.687 7.388 8.300 -0.183 0.115 0.479 227 R N -3.192 117.368 120.500 0.099 0.000 2.241 227 R HA -0.267 nan 4.340 nan 0.000 0.224 227 R C 1.046 177.428 176.300 0.138 0.000 1.101 227 R CA 2.209 58.463 56.100 0.256 0.000 0.995 227 R CB -0.496 29.919 30.300 0.191 0.000 0.870 227 R HN -0.719 7.544 8.270 0.002 0.008 0.463 228 K N -2.900 117.535 120.400 0.058 0.000 2.459 228 K HA -0.094 nan 4.320 nan 0.000 0.193 228 K C -0.500 176.107 176.600 0.011 0.000 1.030 228 K CA 0.508 56.809 56.287 0.022 0.000 1.026 228 K CB 0.201 32.694 32.500 -0.011 0.000 0.809 228 K HN -0.529 7.567 8.250 0.029 0.171 0.504 229 L N -0.666 120.576 121.223 0.031 0.000 2.476 229 L HA -0.096 nan 4.340 nan 0.000 0.264 229 L C -0.760 176.095 176.870 -0.024 0.000 1.224 229 L CA 0.540 55.389 54.840 0.015 0.000 0.821 229 L CB 0.394 42.508 42.059 0.091 0.000 1.101 229 L HN -0.707 7.506 8.230 0.073 0.061 0.488 230 N N -1.010 117.668 118.700 -0.036 0.000 2.269 230 N HA 0.381 nan 4.740 nan 0.000 0.304 230 N C -0.649 174.850 175.510 -0.018 0.000 1.072 230 N CA -0.567 52.458 53.050 -0.042 0.000 0.802 230 N CB 2.826 41.318 38.487 0.008 0.000 1.348 230 N HN -0.024 8.346 8.380 -0.018 0.000 0.484 231 F N 1.068 121.033 119.950 0.025 0.000 2.187 231 F HA -0.109 nan 4.527 nan 0.000 0.295 231 F C 0.562 176.330 175.800 -0.053 0.000 1.091 231 F CA 2.382 60.371 58.000 -0.019 0.000 1.308 231 F CB 0.416 39.418 39.000 0.003 0.000 1.030 231 F HN 0.743 9.080 8.300 0.062 0.000 0.487 232 N N -2.054 116.755 118.700 0.181 0.000 2.415 232 N HA -0.053 nan 4.740 nan 0.000 0.248 232 N C 0.066 175.596 175.510 0.034 0.000 1.271 232 N CA 0.024 53.120 53.050 0.077 0.000 0.913 232 N CB 0.692 39.218 38.487 0.065 0.000 1.129 232 N HN -0.558 7.942 8.380 0.201 0.000 0.444 233 G N -2.351 106.454 108.800 0.009 0.000 2.562 233 G HA2 0.027 nan 3.960 nan 0.000 0.275 233 G HA3 0.027 nan 3.960 nan 0.000 0.275 233 G C -1.440 173.461 174.900 0.001 0.000 1.196 233 G CA -1.391 43.707 45.100 -0.004 0.000 0.908 233 G HN -0.008 8.597 8.290 0.004 -0.312 0.524 234 E N 0.544 120.741 120.200 -0.005 0.000 2.480 234 E HA -0.341 nan 4.350 nan 0.000 0.258 234 E C 0.868 177.467 176.600 -0.002 0.000 0.984 234 E CA 1.581 57.979 56.400 -0.004 0.000 0.930 234 E CB 0.124 29.819 29.700 -0.009 0.000 0.936 234 E HN 0.318 8.672 8.360 -0.010 0.000 0.466 235 G N 4.309 113.110 108.800 0.001 0.000 2.176 235 G HA2 -0.395 nan 3.960 nan 0.000 0.253 235 G HA3 -0.395 nan 3.960 nan 0.000 0.253 235 G C -0.543 174.360 174.900 0.005 0.000 0.979 235 G CA -0.150 44.951 45.100 0.002 0.000 0.641 235 G HN 0.362 8.653 8.290 0.003 0.000 0.530 236 E N 1.334 121.539 120.200 0.008 0.000 2.280 236 E HA 0.174 nan 4.350 nan 0.000 0.261 236 E C -2.248 174.364 176.600 0.020 0.000 1.088 236 E CA -2.633 53.774 56.400 0.012 0.000 0.915 236 E CB 0.380 30.087 29.700 0.012 0.000 1.141 236 E HN -0.360 7.936 8.360 0.008 0.069 0.433 237 P HA -0.055 nan 4.420 nan 0.000 0.267 237 P C -2.030 175.297 177.300 0.045 0.000 1.205 237 P CA 0.090 63.208 63.100 0.031 0.000 0.765 237 P CB 0.493 32.211 31.700 0.031 0.000 0.828 238 E N 3.081 123.307 120.200 0.045 0.000 2.351 238 E HA -0.180 nan 4.350 nan 0.000 0.266 238 E C -0.881 175.769 176.600 0.082 0.000 1.031 238 E CA 0.425 56.858 56.400 0.055 0.000 0.911 238 E CB 0.400 30.124 29.700 0.041 0.000 0.986 238 E HN 0.089 8.471 8.360 0.037 0.000 0.446 239 E N 7.666 127.939 120.200 0.122 0.000 2.191 239 E HA 0.352 nan 4.350 nan 0.000 0.263 239 E C -1.241 175.448 176.600 0.147 0.000 0.881 239 E CA -1.487 55.022 56.400 0.182 0.000 0.757 239 E CB 2.822 32.711 29.700 0.316 0.000 1.147 239 E HN 0.486 9.267 8.360 0.125 -0.347 0.414 240 L N 3.620 124.894 121.223 0.085 0.000 2.453 240 L HA 0.021 nan 4.340 nan 0.000 0.272 240 L C 0.040 176.752 176.870 -0.263 0.000 1.182 240 L CA -0.345 54.482 54.840 -0.022 0.000 0.858 240 L CB 0.428 42.512 42.059 0.042 0.000 1.120 240 L HN 0.583 8.880 8.230 0.112 0.000 0.474 241 M N 6.436 125.717 119.600 -0.532 0.000 2.557 241 M HA 0.056 nan 4.480 nan 0.000 0.328 241 M C -2.097 173.980 176.300 -0.372 0.000 1.423 241 M CA 0.250 54.844 55.300 -1.177 0.000 1.418 241 M CB -1.051 31.097 32.600 -0.752 0.000 1.381 241 M HN 0.203 8.240 8.290 -0.257 0.099 0.467 242 V N -1.961 117.784 119.914 -0.282 0.000 3.078 242 V HA 0.584 nan 4.120 nan 0.000 0.311 242 V C -0.856 175.208 176.094 -0.051 0.000 1.138 242 V CA -2.202 60.072 62.300 -0.043 0.000 1.007 242 V CB 3.035 34.942 31.823 0.140 0.000 1.045 242 V HN -0.330 7.691 8.190 -0.281 0.000 0.432 243 D N 0.234 120.634 120.400 0.001 0.000 2.697 243 D HA -0.326 nan 4.640 nan 0.000 0.238 243 D C -0.480 175.597 176.300 -0.371 0.000 1.152 243 D CA 1.421 55.437 54.000 0.028 0.000 0.666 243 D CB -1.740 39.084 40.800 0.039 0.000 1.037 243 D HN 0.349 8.734 8.370 0.025 0.000 0.423 244 N N -2.802 115.616 118.700 -0.470 0.000 2.758 244 N HA 0.172 nan 4.740 nan 0.000 0.293 244 N C -1.354 173.846 175.510 -0.517 0.000 1.273 244 N CA -1.540 50.846 53.050 -1.107 0.000 1.022 244 N CB -1.385 36.623 38.487 -0.798 0.000 1.334 244 N HN -0.310 7.848 8.380 -0.369 0.000 0.519 245 W N -4.897 116.310 121.300 -0.156 0.000 2.761 245 W HA 0.479 nan 4.660 nan 0.000 0.340 245 W C -1.723 174.957 176.519 0.269 0.000 1.072 245 W CA -2.588 54.842 57.345 0.141 0.000 1.215 245 W CB 2.020 31.538 29.460 0.098 0.000 1.420 245 W HN -0.450 7.231 8.180 -0.719 0.067 0.519 246 R N 2.067 122.827 120.500 0.435 0.000 2.457 246 R HA 0.384 nan 4.340 nan 0.000 0.284 246 R C -2.049 174.416 176.300 0.276 0.000 1.024 246 R CA -2.563 53.674 56.100 0.227 0.000 1.025 246 R CB 0.712 31.158 30.300 0.243 0.000 1.063 246 R HN -0.192 8.619 8.270 0.421 -0.289 0.493 247 P HA 0.028 nan 4.420 nan 0.000 0.272 247 P C -2.138 175.207 177.300 0.075 0.000 1.223 247 P CA 0.069 63.282 63.100 0.188 0.000 0.784 247 P CB 1.202 32.945 31.700 0.072 0.000 0.923 248 A N 2.850 125.696 122.820 0.044 0.000 2.540 248 A HA -0.054 nan 4.320 nan 0.000 0.239 248 A C -0.952 176.607 177.584 -0.042 0.000 1.061 248 A CA 0.739 52.751 52.037 -0.041 0.000 0.758 248 A CB 0.095 19.061 19.000 -0.057 0.000 0.991 248 A HN 0.268 8.468 8.150 0.084 0.000 0.502 249 Q N 2.367 122.131 119.800 -0.059 0.000 2.215 249 Q HA 0.375 nan 4.340 nan 0.000 0.256 249 Q C -1.954 174.018 176.000 -0.047 0.000 0.972 249 Q CA -3.259 52.522 55.803 -0.037 0.000 0.889 249 Q CB 0.180 28.912 28.738 -0.010 0.000 1.281 249 Q HN 0.152 8.261 8.270 -0.090 0.107 0.456 250 P HA 0.047 nan 4.420 nan 0.000 0.267 250 P C 0.086 177.367 177.300 -0.032 0.000 1.205 250 P CA -0.157 62.922 63.100 -0.034 0.000 0.765 250 P CB 0.892 32.578 31.700 -0.023 0.000 0.828 251 L N 4.129 125.321 121.223 -0.051 0.000 2.201 251 L HA -0.240 nan 4.340 nan 0.000 0.212 251 L C -0.277 176.588 176.870 -0.009 0.000 1.105 251 L CA 1.148 55.956 54.840 -0.053 0.000 0.775 251 L CB -0.188 41.819 42.059 -0.087 0.000 0.913 251 L HN 0.128 8.321 8.230 -0.062 0.000 0.440 252 K N -2.244 118.152 120.400 -0.007 0.000 4.923 252 K HA -0.425 nan 4.320 nan 0.000 0.290 252 K C -1.064 175.548 176.600 0.021 0.000 0.699 252 K CA 1.189 57.480 56.287 0.007 0.000 0.799 252 K CB -1.783 30.722 32.500 0.010 0.000 2.041 252 K HN 0.051 8.261 8.250 -0.017 0.030 0.378 253 N N -1.706 117.004 118.700 0.018 0.000 2.816 253 N HA -0.193 nan 4.740 nan 0.000 0.247 253 N C -1.631 173.906 175.510 0.044 0.000 1.100 253 N CA 0.897 53.963 53.050 0.027 0.000 0.687 253 N CB -0.469 38.034 38.487 0.028 0.000 1.003 253 N HN 0.446 8.832 8.380 0.009 0.000 0.554 254 R N -1.484 119.044 120.500 0.046 0.000 2.808 254 R HA 0.178 nan 4.340 nan 0.000 0.272 254 R C -1.729 174.604 176.300 0.055 0.000 0.995 254 R CA -0.830 55.315 56.100 0.075 0.000 0.917 254 R CB 2.595 32.966 30.300 0.119 0.000 1.217 254 R HN -0.358 7.929 8.270 0.028 0.000 0.471 255 Q N 1.328 121.174 119.800 0.077 0.000 2.372 255 Q HA 0.188 nan 4.340 nan 0.000 0.273 255 Q C -1.428 174.632 176.000 0.100 0.000 1.078 255 Q CA -1.208 54.630 55.803 0.058 0.000 0.806 255 Q CB 3.127 31.895 28.738 0.050 0.000 1.332 255 Q HN 0.236 8.571 8.270 0.108 0.000 0.435 256 I N 5.012 125.626 120.570 0.073 0.000 2.312 256 I HA 0.059 nan 4.170 nan 0.000 0.291 256 I C -0.635 175.567 176.117 0.142 0.000 1.031 256 I CA -0.431 60.951 61.300 0.135 0.000 1.293 256 I CB 0.334 38.352 38.000 0.030 0.000 1.403 256 I HN 0.371 8.597 8.210 0.027 0.000 0.484 257 K N 7.378 127.880 120.400 0.169 0.000 2.154 257 K HA 0.441 nan 4.320 nan 0.000 0.264 257 K C -1.619 175.064 176.600 0.138 0.000 1.008 257 K CA -1.692 54.658 56.287 0.105 0.000 0.937 257 K CB 0.578 33.124 32.500 0.077 0.000 1.002 257 K HN 0.033 8.411 8.250 0.214 0.000 0.469 258 A N 0.193 123.016 122.820 0.006 0.000 2.365 258 A HA 0.705 nan 4.320 nan 0.000 0.318 258 A C -0.400 177.027 177.584 -0.261 0.000 1.091 258 A CA -1.748 50.206 52.037 -0.139 0.000 0.763 258 A CB 2.610 21.374 19.000 -0.394 0.000 1.248 258 A HN 0.532 8.572 8.150 -0.049 0.081 0.442 259 S N 1.166 116.633 115.700 -0.388 0.000 2.603 259 S HA 0.036 nan 4.470 nan 0.000 0.220 259 S C -0.757 173.909 174.600 0.110 0.000 0.967 259 S CA 1.334 59.336 58.200 -0.330 0.000 0.920 259 S CB 0.676 63.339 63.200 -0.895 0.000 0.773 259 S HN 0.485 8.521 8.310 -0.456 0.000 0.529 260 F N 0.000 119.969 119.950 0.031 0.000 2.286 260 F HA 0.000 nan 4.527 nan 0.000 0.279 260 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 260 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 260 F HN 0.000 7.926 8.300 -0.473 0.090 0.574