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 2qg8_1_A DATA FIRST_RESID 20 DATA SEQUENCE GSHHIIGIGT DILCVNRIYK ILEKNINFIK KVLNPFELAE FETQKXXXXX DATA SEQUENCE XXNKSNELKK LAIYVSKKFA AKEAILKSMG RGLSXXXXXG LSMNDIEIKN DATA SEQUENCE DKYGKPHVYL YGKAKKVAYE MGIVKIFLSI SDEKIXXXXX XXXXXXXXTF DATA SEQUENCE IIQAQALAVG SN 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 20 G C 0.000 174.804 174.900 -0.161 0.000 0.946 20 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 21 S N -1.214 114.415 115.700 -0.118 0.000 2.693 21 S HA 0.841 5.308 4.470 -0.004 0.000 0.276 21 S C -0.106 174.415 174.600 -0.131 0.000 1.192 21 S CA -0.439 57.674 58.200 -0.144 0.000 0.994 21 S CB 0.563 nan 63.200 nan 0.000 1.012 21 S HN 0.740 nan 8.310 nan 0.000 0.550 22 H N 0.471 119.563 119.070 0.037 0.000 2.573 22 H HA 0.552 5.105 4.556 -0.005 0.000 0.351 22 H C -0.417 174.947 175.328 0.061 0.000 1.163 22 H CA -0.815 55.237 56.048 0.007 0.000 1.205 22 H CB 1.402 31.153 29.762 -0.017 0.000 1.605 22 H HN 0.808 nan 8.280 nan 0.000 0.525 23 H N 1.093 120.255 119.070 0.154 0.000 2.529 23 H HA 0.270 4.824 4.556 -0.004 0.000 0.348 23 H C -0.618 174.742 175.328 0.053 0.000 1.152 23 H CA -1.049 55.045 56.048 0.077 0.000 1.202 23 H CB 1.119 30.906 29.762 0.041 0.000 1.562 23 H HN 0.326 nan 8.280 nan 0.000 0.515 24 I N 3.313 123.926 120.570 0.072 0.000 2.471 24 I HA 0.002 4.170 4.170 -0.004 0.000 0.286 24 I C 1.481 177.618 176.117 0.034 0.000 1.079 24 I CA -0.171 61.131 61.300 0.004 0.000 1.398 24 I CB 0.272 38.281 38.000 0.014 0.000 1.403 24 I HN 0.700 nan 8.210 nan 0.000 0.530 25 I N 4.236 124.794 120.570 -0.019 0.000 2.628 25 I HA 0.219 4.387 4.170 -0.004 0.000 0.255 25 I C 1.132 177.251 176.117 0.005 0.000 1.119 25 I CA 0.466 61.773 61.300 0.010 0.000 1.448 25 I CB 0.290 38.278 38.000 -0.021 0.000 1.133 25 I HN 0.733 nan 8.210 nan 0.000 0.438 26 G N 0.927 109.721 108.800 -0.010 0.000 2.547 26 G HA2 0.575 4.533 3.960 -0.004 0.000 0.291 26 G HA3 0.575 4.533 3.960 -0.004 0.000 0.291 26 G C -1.549 173.344 174.900 -0.011 0.000 1.471 26 G CA -0.537 44.559 45.100 -0.007 0.000 0.798 26 G HN 0.108 nan 8.290 nan 0.000 0.504 27 I N -1.814 118.750 120.570 -0.009 0.000 2.892 27 I HA 0.994 5.162 4.170 -0.004 0.000 0.306 27 I C -0.017 176.095 176.117 -0.009 0.000 1.078 27 I CA -1.350 59.944 61.300 -0.009 0.000 1.032 27 I CB 2.592 40.585 38.000 -0.011 0.000 1.229 27 I HN 0.937 nan 8.210 nan 0.000 0.435 28 G N 1.304 110.099 108.800 -0.008 0.000 2.682 28 G HA2 0.596 4.554 3.960 -0.004 0.000 0.300 28 G HA3 0.596 4.554 3.960 -0.004 0.000 0.300 28 G C -1.573 173.324 174.900 -0.004 0.000 1.391 28 G CA -0.482 44.613 45.100 -0.008 0.000 0.990 28 G HN 0.749 nan 8.290 nan 0.000 0.501 29 T N -0.057 114.497 114.554 0.000 0.000 2.903 29 T HA 0.644 4.991 4.350 -0.004 0.000 0.299 29 T C -1.951 172.758 174.700 0.016 0.000 1.093 29 T CA -0.431 61.673 62.100 0.007 0.000 1.002 29 T CB 2.266 71.139 68.868 0.008 0.000 1.127 29 T HN 0.592 nan 8.240 nan 0.000 0.488 30 D N 1.710 122.126 120.400 0.026 0.000 2.837 30 D HA 0.578 5.216 4.640 -0.004 0.000 0.220 30 D C -1.520 174.812 176.300 0.055 0.000 1.236 30 D CA -0.405 53.622 54.000 0.044 0.000 0.838 30 D CB 1.663 42.495 40.800 0.053 0.000 1.647 30 D HN 0.543 nan 8.370 nan 0.000 0.486 31 I N 3.149 123.757 120.570 0.063 0.000 2.545 31 I HA 0.656 4.824 4.170 -0.004 0.000 0.292 31 I C -1.960 174.205 176.117 0.080 0.000 1.040 31 I CA -0.949 60.390 61.300 0.064 0.000 1.068 31 I CB 1.448 39.477 38.000 0.047 0.000 1.251 31 I HN 0.388 nan 8.210 nan 0.000 0.424 32 L N 7.801 129.074 121.223 0.083 0.000 2.455 32 L HA 0.540 4.878 4.340 -0.004 0.000 0.264 32 L C -1.535 175.378 176.870 0.071 0.000 0.968 32 L CA -0.223 54.669 54.840 0.087 0.000 0.827 32 L CB 1.628 43.760 42.059 0.121 0.000 1.317 32 L HN 0.656 nan 8.230 nan 0.000 0.407 33 C N 4.069 123.400 119.300 0.051 0.000 2.325 33 C HA 0.339 4.797 4.460 -0.004 0.000 0.347 33 C C 1.991 177.011 174.990 0.051 0.000 1.263 33 C CA -0.635 58.416 59.018 0.055 0.000 1.806 33 C CB 0.713 28.475 27.740 0.038 0.000 2.405 33 C HN 0.772 nan 8.230 nan 0.000 0.537 34 V N 4.332 124.298 119.914 0.086 0.000 2.453 34 V HA -0.219 3.899 4.120 -0.004 0.000 0.252 34 V C 2.122 178.263 176.094 0.078 0.000 1.068 34 V CA 1.948 64.294 62.300 0.076 0.000 1.070 34 V CB -0.475 31.404 31.823 0.094 0.000 0.664 34 V HN 0.802 nan 8.190 nan 0.000 0.461 35 N N 0.313 119.056 118.700 0.072 0.000 2.149 35 N HA -0.213 4.524 4.740 -0.004 0.000 0.188 35 N C 1.951 177.510 175.510 0.081 0.000 1.019 35 N CA 1.752 54.853 53.050 0.085 0.000 0.857 35 N CB -0.481 38.032 38.487 0.043 0.000 0.997 35 N HN 0.579 nan 8.380 nan 0.000 0.426 36 R N 0.587 121.095 120.500 0.013 0.000 2.081 36 R HA -0.027 4.311 4.340 -0.004 0.000 0.235 36 R C 1.724 177.954 176.300 -0.116 0.000 1.131 36 R CA 1.059 57.127 56.100 -0.053 0.000 0.960 36 R CB -0.065 30.190 30.300 -0.075 0.000 0.856 36 R HN 0.065 nan 8.270 nan 0.000 0.436 37 I N 0.168 120.677 120.570 -0.102 0.000 2.333 37 I HA -0.196 3.972 4.170 -0.004 0.000 0.246 37 I C 2.143 178.231 176.117 -0.048 0.000 1.106 37 I CA 0.997 62.215 61.300 -0.137 0.000 1.411 37 I CB -1.380 36.565 38.000 -0.093 0.000 1.082 37 I HN 0.209 nan 8.210 nan 0.000 0.420 38 Y N 2.612 122.869 120.300 -0.071 0.000 2.102 38 Y HA -0.318 4.230 4.550 -0.004 0.000 0.280 38 Y C 2.570 178.436 175.900 -0.057 0.000 1.178 38 Y CA 2.078 60.154 58.100 -0.041 0.000 1.146 38 Y CB -0.227 38.224 38.460 -0.016 0.000 0.968 38 Y HN 0.072 nan 8.280 nan 0.000 0.504 39 K N -0.103 120.280 120.400 -0.027 0.000 2.097 39 K HA -0.140 4.178 4.320 -0.004 0.000 0.206 39 K C 2.037 178.510 176.600 -0.211 0.000 1.049 39 K CA 1.813 58.031 56.287 -0.116 0.000 0.933 39 K CB -0.264 32.222 32.500 -0.023 0.000 0.717 39 K HN 0.402 nan 8.250 nan 0.000 0.442 40 I N 1.170 121.586 120.570 -0.256 0.000 2.179 40 I HA -0.286 3.882 4.170 -0.004 0.000 0.242 40 I C 2.182 178.142 176.117 -0.262 0.000 1.088 40 I CA 1.208 62.298 61.300 -0.349 0.000 1.357 40 I CB -0.272 37.322 38.000 -0.677 0.000 1.051 40 I HN 0.107 nan 8.210 nan 0.000 0.409 41 L N 0.685 121.779 121.223 -0.215 0.000 2.083 41 L HA -0.206 4.132 4.340 -0.004 0.000 0.209 41 L C 2.679 179.424 176.870 -0.208 0.000 1.083 41 L CA 1.661 56.416 54.840 -0.140 0.000 0.752 41 L CB -0.760 41.235 42.059 -0.106 0.000 0.899 41 L HN 0.422 nan 8.230 nan 0.000 0.433 42 E N 1.708 121.694 120.200 -0.357 0.000 2.204 42 E HA -0.254 4.094 4.350 -0.004 0.000 0.194 42 E C 1.911 178.405 176.600 -0.178 0.000 0.989 42 E CA 1.329 57.530 56.400 -0.332 0.000 0.824 42 E CB -0.041 29.352 29.700 -0.512 0.000 0.756 42 E HN 0.578 nan 8.360 nan 0.000 0.477 43 K N -0.288 120.019 120.400 -0.156 0.000 2.374 43 K HA 0.095 4.413 4.320 -0.004 0.000 0.202 43 K C 0.259 176.815 176.600 -0.074 0.000 1.040 43 K CA -0.047 56.180 56.287 -0.101 0.000 1.085 43 K CB 0.459 32.902 32.500 -0.094 0.000 0.873 43 K HN -0.045 nan 8.250 nan 0.000 0.539 44 N N 1.209 119.867 118.700 -0.071 0.000 2.824 44 N HA 0.070 4.807 4.740 -0.004 0.000 0.224 44 N C -0.222 175.306 175.510 0.031 0.000 1.418 44 N CA -0.335 52.704 53.050 -0.017 0.000 0.743 44 N CB 0.726 39.205 38.487 -0.013 0.000 1.395 44 N HN 0.134 nan 8.380 nan 0.000 0.548 45 I N 1.772 122.350 120.570 0.013 0.000 2.530 45 I HA -0.060 4.108 4.170 -0.004 0.000 0.257 45 I C 1.506 177.660 176.117 0.061 0.000 1.179 45 I CA 1.195 62.513 61.300 0.028 0.000 1.440 45 I CB -0.218 37.785 38.000 0.006 0.000 1.087 45 I HN 0.492 nan 8.210 nan 0.000 0.440 46 N N -0.414 118.325 118.700 0.064 0.000 2.512 46 N HA -0.211 4.527 4.740 -0.004 0.000 0.183 46 N C 1.706 177.270 175.510 0.091 0.000 1.073 46 N CA 0.489 53.573 53.050 0.057 0.000 0.911 46 N CB -0.457 38.056 38.487 0.044 0.000 0.964 46 N HN 0.402 nan 8.380 nan 0.000 0.447 47 F N 1.696 121.636 119.950 -0.017 0.000 2.236 47 F HA -0.176 4.350 4.527 -0.002 0.000 0.302 47 F C 1.709 177.513 175.800 0.007 0.000 1.073 47 F CA 1.149 59.146 58.000 -0.005 0.000 1.336 47 F CB -0.373 38.614 39.000 -0.022 0.000 1.040 47 F HN 0.231 nan 8.300 nan 0.000 0.507 48 I N -1.616 118.927 120.570 -0.046 0.000 2.454 48 I HA -0.223 3.944 4.170 -0.004 0.000 0.254 48 I C 1.760 177.778 176.117 -0.166 0.000 1.156 48 I CA 1.349 62.568 61.300 -0.136 0.000 1.433 48 I CB -0.592 37.376 38.000 -0.052 0.000 1.082 48 I HN -0.100 nan 8.210 nan 0.000 0.432 49 K N 1.284 121.611 120.400 -0.122 0.000 2.366 49 K HA 0.039 4.357 4.320 -0.004 0.000 0.198 49 K C 1.800 178.318 176.600 -0.136 0.000 1.044 49 K CA 0.540 56.765 56.287 -0.103 0.000 0.973 49 K CB -0.221 32.242 32.500 -0.062 0.000 0.767 49 K HN 0.367 nan 8.250 nan 0.000 0.475 50 K N 0.659 120.932 120.400 -0.213 0.000 2.103 50 K HA 0.009 4.327 4.320 -0.004 0.000 0.204 50 K C 2.129 178.576 176.600 -0.256 0.000 1.052 50 K CA 0.629 56.778 56.287 -0.229 0.000 0.945 50 K CB -0.231 32.097 32.500 -0.287 0.000 0.722 50 K HN -0.072 nan 8.250 nan 0.000 0.443 51 V N 1.205 120.914 119.914 -0.342 0.000 2.426 51 V HA 0.010 4.128 4.120 -0.004 0.000 0.242 51 V C 1.342 177.360 176.094 -0.127 0.000 1.036 51 V CA 0.560 62.724 62.300 -0.226 0.000 1.044 51 V CB -0.088 31.601 31.823 -0.223 0.000 0.688 51 V HN 0.090 nan 8.190 nan 0.000 0.462 52 L N 1.773 122.931 121.223 -0.107 0.000 2.326 52 L HA 0.300 4.638 4.340 -0.004 0.000 0.278 52 L C 0.387 177.232 176.870 -0.042 0.000 1.092 52 L CA 0.015 54.831 54.840 -0.041 0.000 0.810 52 L CB 0.479 42.538 42.059 0.001 0.000 1.153 52 L HN 0.325 nan 8.230 nan 0.000 0.439 53 N N 3.886 122.582 118.700 -0.007 0.000 2.508 53 N HA 0.077 4.815 4.740 -0.004 0.000 0.264 53 N C -1.868 173.586 175.510 -0.094 0.000 1.216 53 N CA -1.219 51.805 53.050 -0.044 0.000 0.943 53 N CB 1.798 40.314 38.487 0.048 0.000 1.113 53 N HN 0.283 nan 8.380 nan 0.000 0.447 54 P HA -0.136 nan 4.420 nan 0.000 0.216 54 P C 0.808 177.947 177.300 -0.268 0.000 1.154 54 P CA 1.529 64.443 63.100 -0.311 0.000 0.865 54 P CB -0.018 31.381 31.700 -0.502 0.000 0.789 55 F N -0.202 119.709 119.950 -0.065 0.000 2.216 55 F HA -0.105 4.417 4.527 -0.008 0.000 0.300 55 F C 2.243 178.070 175.800 0.045 0.000 1.085 55 F CA 1.103 59.090 58.000 -0.022 0.000 1.326 55 F CB -1.236 37.741 39.000 -0.038 0.000 1.027 55 F HN 0.032 nan 8.300 nan 0.000 0.497 56 E N 0.107 120.444 120.200 0.228 0.000 2.046 56 E HA -0.189 4.158 4.350 -0.004 0.000 0.190 56 E C 2.170 178.928 176.600 0.263 0.000 0.982 56 E CA 1.032 57.587 56.400 0.260 0.000 0.800 56 E CB -0.457 29.380 29.700 0.228 0.000 0.756 56 E HN 0.265 nan 8.360 nan 0.000 0.449 57 L N 1.214 122.539 121.223 0.170 0.000 2.042 57 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 57 L C 2.224 179.180 176.870 0.143 0.000 1.076 57 L CA 2.091 57.019 54.840 0.147 0.000 0.749 57 L CB -0.528 41.565 42.059 0.056 0.000 0.893 57 L HN 0.056 nan 8.230 nan 0.000 0.432 58 A N -0.905 121.976 122.820 0.101 0.000 1.902 58 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 58 A C 2.277 179.913 177.584 0.088 0.000 1.181 58 A CA 1.790 53.876 52.037 0.082 0.000 0.623 58 A CB -0.701 18.349 19.000 0.084 0.000 0.818 58 A HN 0.593 nan 8.150 nan 0.000 0.443 59 E N -1.264 119.017 120.200 0.134 0.000 2.106 59 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 59 E C 1.630 178.268 176.600 0.063 0.000 0.984 59 E CA 1.234 57.702 56.400 0.114 0.000 0.806 59 E CB -0.321 29.485 29.700 0.177 0.000 0.750 59 E HN 0.568 nan 8.360 nan 0.000 0.458 60 F N 1.494 121.381 119.950 -0.105 0.000 2.102 60 F HA -0.103 4.421 4.527 -0.006 0.000 0.298 60 F C 1.918 177.600 175.800 -0.197 0.000 1.105 60 F CA 1.872 59.674 58.000 -0.330 0.000 1.239 60 F CB -0.174 38.486 39.000 -0.566 0.000 0.991 60 F HN 0.025 nan 8.300 nan 0.000 0.474 61 E N -0.593 119.553 120.200 -0.091 0.000 2.077 61 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 61 E C 2.126 178.618 176.600 -0.181 0.000 0.989 61 E CA 1.943 58.254 56.400 -0.149 0.000 0.800 61 E CB -0.409 29.286 29.700 -0.009 0.000 0.746 61 E HN 0.362 nan 8.360 nan 0.000 0.452 62 T N 0.931 115.418 114.554 -0.111 0.000 2.684 62 T HA -0.183 4.165 4.350 -0.004 0.000 0.267 62 T C 1.471 176.090 174.700 -0.135 0.000 1.036 62 T CA 1.234 63.279 62.100 -0.092 0.000 1.148 62 T CB -0.168 68.676 68.868 -0.040 0.000 0.863 62 T HN 0.008 nan 8.240 nan 0.000 0.436 63 Q N 0.897 120.586 119.800 -0.186 0.000 2.344 63 Q HA 0.231 4.568 4.340 -0.004 0.000 0.212 63 Q C 0.322 176.146 176.000 -0.294 0.000 0.943 63 Q CA 0.556 56.238 55.803 -0.202 0.000 0.955 63 Q CB -0.006 28.632 28.738 -0.166 0.000 1.000 63 Q HN 0.373 nan 8.270 nan 0.000 0.488 73 K N 0.027 120.450 120.400 0.038 0.000 2.025 73 K HA 0.020 4.338 4.320 -0.004 0.000 0.207 73 K C 1.579 178.221 176.600 0.069 0.000 1.049 73 K CA 2.319 58.634 56.287 0.046 0.000 0.933 73 K CB -0.517 32.006 32.500 0.037 0.000 0.714 73 K HN 0.626 nan 8.250 nan 0.000 0.438 74 S N 0.208 115.954 115.700 0.077 0.000 2.428 74 S HA -0.109 4.358 4.470 -0.004 0.000 0.230 74 S C 1.870 176.542 174.600 0.119 0.000 1.014 74 S CA 1.026 59.297 58.200 0.118 0.000 0.957 74 S CB -0.641 62.628 63.200 0.116 0.000 0.784 74 S HN 0.459 nan 8.310 nan 0.000 0.499 75 N N 1.559 120.307 118.700 0.080 0.000 2.084 75 N HA -0.190 4.548 4.740 -0.004 0.000 0.190 75 N C 1.446 177.006 175.510 0.083 0.000 1.030 75 N CA 1.469 54.560 53.050 0.070 0.000 0.849 75 N CB -0.168 38.348 38.487 0.049 0.000 1.012 75 N HN 0.314 nan 8.380 nan 0.000 0.423 76 E N 1.035 121.283 120.200 0.081 0.000 2.085 76 E HA -0.177 4.170 4.350 -0.004 0.000 0.194 76 E C 2.035 178.716 176.600 0.136 0.000 0.994 76 E CA 0.561 57.018 56.400 0.095 0.000 0.801 76 E CB -0.508 29.238 29.700 0.075 0.000 0.743 76 E HN 0.363 nan 8.360 nan 0.000 0.453 77 L N 1.565 122.873 121.223 0.142 0.000 2.093 77 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 77 L C 1.976 178.994 176.870 0.246 0.000 1.085 77 L CA 1.660 56.604 54.840 0.173 0.000 0.755 77 L CB -0.271 41.887 42.059 0.165 0.000 0.904 77 L HN -0.086 nan 8.230 nan 0.000 0.435 78 K N -0.041 120.495 120.400 0.227 0.000 2.032 78 K HA -0.212 4.106 4.320 -0.004 0.000 0.209 78 K C 2.130 178.784 176.600 0.090 0.000 1.048 78 K CA 1.644 58.015 56.287 0.140 0.000 0.927 78 K CB -0.394 32.133 32.500 0.044 0.000 0.712 78 K HN 0.373 nan 8.250 nan 0.000 0.441 79 K N 0.733 121.195 120.400 0.103 0.000 2.026 79 K HA -0.128 4.190 4.320 -0.004 0.000 0.208 79 K C 2.180 178.892 176.600 0.187 0.000 1.048 79 K CA 0.861 57.222 56.287 0.124 0.000 0.929 79 K CB -0.277 32.311 32.500 0.146 0.000 0.713 79 K HN -0.041 nan 8.250 nan 0.000 0.439 80 L N 1.033 122.373 121.223 0.196 0.000 2.012 80 L HA -0.173 4.164 4.340 -0.004 0.000 0.210 80 L C 2.152 179.043 176.870 0.035 0.000 1.073 80 L CA 2.002 56.874 54.840 0.054 0.000 0.748 80 L CB -0.725 41.364 42.059 0.049 0.000 0.891 80 L HN 0.154 nan 8.230 nan 0.000 0.431 81 A N -0.502 122.376 122.820 0.096 0.000 1.933 81 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 81 A C 2.269 179.881 177.584 0.046 0.000 1.175 81 A CA 2.034 54.133 52.037 0.102 0.000 0.628 81 A CB -0.850 18.289 19.000 0.231 0.000 0.814 81 A HN 0.533 nan 8.150 nan 0.000 0.444 82 I N -2.210 118.362 120.570 0.002 0.000 2.202 82 I HA -0.251 3.916 4.170 -0.004 0.000 0.242 82 I C 2.447 178.564 176.117 -0.000 0.000 1.091 82 I CA 1.735 62.985 61.300 -0.082 0.000 1.368 82 I CB -0.464 37.391 38.000 -0.243 0.000 1.058 82 I HN 0.516 nan 8.210 nan 0.000 0.410 83 Y N 1.412 121.673 120.300 -0.066 0.000 2.097 83 Y HA -0.279 4.268 4.550 -0.006 0.000 0.282 83 Y C 2.484 178.334 175.900 -0.083 0.000 1.152 83 Y CA 1.910 59.970 58.100 -0.066 0.000 1.136 83 Y CB -0.429 37.951 38.460 -0.133 0.000 0.975 83 Y HN -0.132 nan 8.280 nan 0.000 0.498 84 V N -0.773 119.125 119.914 -0.028 0.000 2.407 84 V HA -0.298 3.820 4.120 -0.004 0.000 0.248 84 V C 2.427 178.521 176.094 -0.002 0.000 1.055 84 V CA 2.037 64.305 62.300 -0.053 0.000 1.049 84 V CB -0.917 30.915 31.823 0.015 0.000 0.662 84 V HN 0.400 nan 8.190 nan 0.000 0.455 85 S N -0.448 115.260 115.700 0.013 0.000 2.370 85 S HA -0.244 4.224 4.470 -0.004 0.000 0.226 85 S C 2.011 176.648 174.600 0.061 0.000 1.033 85 S CA 1.706 59.935 58.200 0.048 0.000 1.011 85 S CB -0.264 62.950 63.200 0.023 0.000 0.852 85 S HN 0.589 nan 8.310 nan 0.000 0.457 86 K N 0.966 121.353 120.400 -0.021 0.000 2.057 86 K HA -0.031 4.287 4.320 -0.004 0.000 0.207 86 K C 2.187 178.756 176.600 -0.052 0.000 1.049 86 K CA 0.932 57.198 56.287 -0.035 0.000 0.931 86 K CB -0.030 32.424 32.500 -0.078 0.000 0.714 86 K HN 0.073 nan 8.250 nan 0.000 0.440 87 K N 0.315 120.634 120.400 -0.135 0.000 2.057 87 K HA -0.141 4.177 4.320 -0.004 0.000 0.207 87 K C 2.021 178.618 176.600 -0.005 0.000 1.049 87 K CA 1.285 57.501 56.287 -0.118 0.000 0.931 87 K CB -0.463 31.910 32.500 -0.210 0.000 0.714 87 K HN 0.140 nan 8.250 nan 0.000 0.440 88 F N 1.586 121.489 119.950 -0.077 0.000 2.084 88 F HA -0.196 4.329 4.527 -0.004 0.000 0.296 88 F C 2.276 178.072 175.800 -0.007 0.000 1.111 88 F CA 1.614 59.599 58.000 -0.025 0.000 1.224 88 F CB -0.247 38.774 39.000 0.034 0.000 0.991 88 F HN 0.026 nan 8.300 nan 0.000 0.471 89 A N 0.388 123.360 122.820 0.254 0.000 1.877 89 A HA -0.117 4.201 4.320 -0.004 0.000 0.216 89 A C 2.378 179.978 177.584 0.026 0.000 1.186 89 A CA 1.852 53.979 52.037 0.150 0.000 0.620 89 A CB -1.618 17.463 19.000 0.135 0.000 0.822 89 A HN 0.511 nan 8.150 nan 0.000 0.443 90 A N -0.154 122.669 122.820 0.006 0.000 1.892 90 A HA -0.230 4.088 4.320 -0.004 0.000 0.218 90 A C 2.131 179.681 177.584 -0.057 0.000 1.188 90 A CA 2.062 54.085 52.037 -0.023 0.000 0.631 90 A CB -0.472 18.512 19.000 -0.027 0.000 0.822 90 A HN 0.569 nan 8.150 nan 0.000 0.447 91 K N -0.925 119.416 120.400 -0.097 0.000 2.167 91 K HA -0.079 4.239 4.320 -0.004 0.000 0.203 91 K C 2.085 178.582 176.600 -0.172 0.000 1.052 91 K CA 1.141 57.347 56.287 -0.134 0.000 0.956 91 K CB -0.071 32.331 32.500 -0.164 0.000 0.735 91 K HN 0.678 nan 8.250 nan 0.000 0.451 92 E N 0.946 121.008 120.200 -0.231 0.000 2.077 92 E HA -0.202 4.145 4.350 -0.004 0.000 0.193 92 E C 1.926 178.472 176.600 -0.090 0.000 0.989 92 E CA 1.095 57.380 56.400 -0.192 0.000 0.800 92 E CB -0.005 29.582 29.700 -0.188 0.000 0.746 92 E HN 0.321 nan 8.360 nan 0.000 0.452 93 A N 0.881 123.667 122.820 -0.058 0.000 1.877 93 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 93 A C 2.139 179.700 177.584 -0.038 0.000 1.186 93 A CA 1.414 53.432 52.037 -0.031 0.000 0.620 93 A CB -0.674 18.317 19.000 -0.015 0.000 0.822 93 A HN 0.309 nan 8.150 nan 0.000 0.443 94 I N -0.260 120.280 120.570 -0.050 0.000 2.118 94 I HA -0.313 3.855 4.170 -0.004 0.000 0.241 94 I C 2.416 178.503 176.117 -0.049 0.000 1.070 94 I CA 1.478 62.747 61.300 -0.050 0.000 1.327 94 I CB -0.386 37.580 38.000 -0.057 0.000 1.034 94 I HN 0.299 nan 8.210 nan 0.000 0.405 95 L N 0.208 121.395 121.223 -0.060 0.000 2.083 95 L HA -0.224 4.114 4.340 -0.004 0.000 0.209 95 L C 2.541 179.388 176.870 -0.038 0.000 1.083 95 L CA 1.449 56.258 54.840 -0.052 0.000 0.752 95 L CB -0.597 41.420 42.059 -0.070 0.000 0.899 95 L HN 0.201 nan 8.230 nan 0.000 0.433 96 K N -0.039 120.339 120.400 -0.036 0.000 2.097 96 K HA -0.153 4.165 4.320 -0.004 0.000 0.206 96 K C 2.342 178.931 176.600 -0.018 0.000 1.049 96 K CA 1.690 57.964 56.287 -0.023 0.000 0.933 96 K CB -0.249 32.241 32.500 -0.017 0.000 0.717 96 K HN 0.381 nan 8.250 nan 0.000 0.442 97 S N 0.864 116.551 115.700 -0.022 0.000 2.419 97 S HA -0.108 4.360 4.470 -0.004 0.000 0.233 97 S C 1.853 176.440 174.600 -0.021 0.000 1.016 97 S CA 0.964 59.153 58.200 -0.019 0.000 0.974 97 S CB -0.233 62.955 63.200 -0.020 0.000 0.786 97 S HN 0.214 nan 8.310 nan 0.000 0.492 98 M N 0.780 120.365 119.600 -0.024 0.000 2.561 98 M HA 0.258 4.735 4.480 -0.004 0.000 0.238 98 M C 1.514 177.805 176.300 -0.014 0.000 1.131 98 M CA 0.561 55.848 55.300 -0.021 0.000 1.046 98 M CB -0.111 32.475 32.600 -0.023 0.000 1.532 98 M HN 0.576 nan 8.290 nan 0.000 0.497 99 G N 1.561 110.354 108.800 -0.013 0.000 2.147 99 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.244 99 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.244 99 G C -0.218 174.677 174.900 -0.008 0.000 1.005 99 G CA -0.133 44.963 45.100 -0.008 0.000 0.713 99 G HN 0.325 nan 8.290 nan 0.000 0.515 100 R N -0.265 120.228 120.500 -0.013 0.000 2.740 100 R HA 0.725 5.063 4.340 -0.004 0.000 0.282 100 R C 0.803 177.093 176.300 -0.017 0.000 0.969 100 R CA -0.020 56.073 56.100 -0.012 0.000 0.918 100 R CB 1.357 31.649 30.300 -0.013 0.000 1.175 100 R HN 0.356 nan 8.270 nan 0.000 0.464 101 G N 1.031 109.824 108.800 -0.012 0.000 2.531 101 G HA2 0.488 4.446 3.960 -0.004 0.000 0.281 101 G HA3 0.488 4.446 3.960 -0.004 0.000 0.281 101 G C -0.358 174.528 174.900 -0.023 0.000 1.382 101 G CA -0.747 44.345 45.100 -0.014 0.000 1.045 101 G HN 0.335 nan 8.290 nan 0.000 0.533 102 L N 0.953 122.164 121.223 -0.020 0.000 2.350 102 L HA 0.304 4.642 4.340 -0.004 0.000 0.275 102 L C 1.318 178.189 176.870 0.002 0.000 1.099 102 L CA -0.749 54.077 54.840 -0.023 0.000 0.808 102 L CB 1.074 43.120 42.059 -0.021 0.000 1.149 102 L HN 0.725 nan 8.230 nan 0.000 0.442 110 L N 0.588 121.806 121.223 -0.009 0.000 2.283 110 L HA 0.704 5.042 4.340 -0.004 0.000 0.259 110 L C 0.288 177.146 176.870 -0.019 0.000 1.027 110 L CA -1.200 53.635 54.840 -0.009 0.000 0.828 110 L CB 2.404 44.457 42.059 -0.010 0.000 1.380 110 L HN 0.476 nan 8.230 nan 0.000 0.425 111 S N 0.715 116.407 115.700 -0.013 0.000 2.438 111 S HA 0.323 4.791 4.470 -0.004 0.000 0.293 111 S C 0.965 175.543 174.600 -0.037 0.000 1.141 111 S CA -0.558 57.628 58.200 -0.024 0.000 1.080 111 S CB 1.376 64.569 63.200 -0.012 0.000 0.978 111 S HN 0.561 nan 8.310 nan 0.000 0.479 112 M N 2.689 122.244 119.600 -0.074 0.000 2.195 112 M HA -0.185 4.293 4.480 -0.004 0.000 0.260 112 M C 1.670 177.941 176.300 -0.049 0.000 1.066 112 M CA 1.304 56.549 55.300 -0.092 0.000 1.089 112 M CB -0.547 31.956 32.600 -0.162 0.000 1.377 112 M HN 0.698 nan 8.290 nan 0.000 0.411 113 N N -0.755 117.916 118.700 -0.049 0.000 2.521 113 N HA -0.107 4.631 4.740 -0.004 0.000 0.188 113 N C 0.419 175.934 175.510 0.007 0.000 1.146 113 N CA 0.827 53.855 53.050 -0.037 0.000 0.893 113 N CB -0.490 37.954 38.487 -0.071 0.000 0.975 113 N HN 0.219 nan 8.380 nan 0.000 0.451 114 D N 0.061 120.489 120.400 0.047 0.000 2.349 114 D HA 0.163 4.801 4.640 -0.004 0.000 0.224 114 D C -0.076 176.371 176.300 0.245 0.000 1.029 114 D CA 0.205 54.293 54.000 0.146 0.000 0.879 114 D CB 0.427 41.293 40.800 0.111 0.000 0.906 114 D HN 0.416 nan 8.370 nan 0.000 0.528 115 I N 0.800 121.469 120.570 0.164 0.000 2.404 115 I HA 0.206 4.374 4.170 -0.004 0.000 0.293 115 I C 0.205 176.457 176.117 0.225 0.000 0.992 115 I CA -0.702 60.702 61.300 0.172 0.000 1.149 115 I CB 2.189 40.222 38.000 0.055 0.000 1.315 115 I HN -0.291 nan 8.210 nan 0.000 0.446 116 E N 7.282 127.687 120.200 0.342 0.000 2.145 116 E HA 0.526 4.873 4.350 -0.004 0.000 0.270 116 E C -1.345 175.440 176.600 0.308 0.000 0.906 116 E CA -0.653 55.969 56.400 0.370 0.000 0.761 116 E CB 1.495 31.545 29.700 0.583 0.000 1.116 116 E HN 0.512 nan 8.360 nan 0.000 0.408 117 I N 4.802 125.501 120.570 0.214 0.000 2.339 117 I HA 0.340 4.508 4.170 -0.004 0.000 0.290 117 I C -0.142 176.107 176.117 0.220 0.000 0.994 117 I CA -0.496 60.908 61.300 0.174 0.000 1.191 117 I CB 1.358 39.402 38.000 0.073 0.000 1.343 117 I HN 0.290 nan 8.210 nan 0.000 0.458 118 K N 5.379 125.951 120.400 0.286 0.000 2.468 118 K HA 0.433 4.750 4.320 -0.004 0.000 0.252 118 K C -1.128 175.624 176.600 0.253 0.000 0.932 118 K CA -0.776 55.663 56.287 0.253 0.000 0.794 118 K CB 1.510 34.152 32.500 0.236 0.000 1.241 118 K HN 0.423 nan 8.250 nan 0.000 0.428 119 N N 2.660 121.481 118.700 0.201 0.000 2.530 119 N HA 0.042 4.780 4.740 -0.004 0.000 0.273 119 N C -0.617 174.993 175.510 0.167 0.000 1.173 119 N CA -0.134 53.043 53.050 0.212 0.000 0.967 119 N CB 0.959 39.546 38.487 0.167 0.000 1.109 119 N HN 0.672 nan 8.380 nan 0.000 0.453 120 D N -0.303 120.224 120.400 0.213 0.000 2.414 120 D HA 0.039 4.676 4.640 -0.004 0.000 0.259 120 D C 0.985 177.351 176.300 0.111 0.000 1.269 120 D CA -0.212 53.864 54.000 0.125 0.000 1.028 120 D CB 0.619 41.543 40.800 0.208 0.000 1.093 120 D HN 0.539 nan 8.370 nan 0.000 0.545 121 K N -0.955 119.454 120.400 0.015 0.000 2.283 121 K HA -0.178 4.140 4.320 -0.004 0.000 0.202 121 K C 1.358 177.873 176.600 -0.142 0.000 1.048 121 K CA 1.013 57.230 56.287 -0.117 0.000 0.948 121 K CB -0.553 31.795 32.500 -0.253 0.000 0.742 121 K HN 0.447 nan 8.250 nan 0.000 0.458 122 Y N 0.748 121.090 120.300 0.069 0.000 2.544 122 Y HA 0.151 4.698 4.550 -0.005 0.000 0.286 122 Y C 1.692 177.635 175.900 0.071 0.000 1.141 122 Y CA 0.678 58.818 58.100 0.067 0.000 1.299 122 Y CB 0.424 38.927 38.460 0.072 0.000 1.030 122 Y HN 0.411 nan 8.280 nan 0.000 0.543 123 G N 0.338 109.266 108.800 0.213 0.000 2.176 123 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.232 123 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.232 123 G C 0.251 175.254 174.900 0.171 0.000 0.986 123 G CA -0.060 45.139 45.100 0.165 0.000 0.643 123 G HN 0.319 nan 8.290 nan 0.000 0.522 124 K N 1.807 122.336 120.400 0.214 0.000 2.339 124 K HA 0.448 4.766 4.320 -0.004 0.000 0.286 124 K C -2.179 174.532 176.600 0.186 0.000 1.050 124 K CA -1.717 54.663 56.287 0.155 0.000 0.956 124 K CB 1.171 33.744 32.500 0.121 0.000 0.990 124 K HN 0.105 nan 8.250 nan 0.000 0.475 125 P HA 0.104 nan 4.420 nan 0.000 0.275 125 P C -1.142 176.154 177.300 -0.005 0.000 1.227 125 P CA 0.090 63.256 63.100 0.109 0.000 0.781 125 P CB 0.756 32.485 31.700 0.049 0.000 0.906 126 H N 0.037 119.092 119.070 -0.024 0.000 2.622 126 H HA 0.415 4.970 4.556 -0.001 0.000 0.363 126 H C -0.614 174.511 175.328 -0.339 0.000 1.151 126 H CA -1.112 54.816 56.048 -0.200 0.000 1.184 126 H CB 2.310 31.947 29.762 -0.207 0.000 1.643 126 H HN 0.111 nan 8.280 nan 0.000 0.531 127 V N 3.426 123.086 119.914 -0.422 0.000 2.398 127 V HA 0.232 4.349 4.120 -0.004 0.000 0.286 127 V C -0.957 174.755 176.094 -0.637 0.000 1.026 127 V CA -0.583 61.503 62.300 -0.356 0.000 0.868 127 V CB 0.627 32.304 31.823 -0.242 0.000 0.982 127 V HN 0.555 nan 8.190 nan 0.000 0.443 128 Y N 4.359 124.647 120.300 -0.021 0.000 2.499 128 Y HA 0.748 5.300 4.550 0.004 0.000 0.347 128 Y C -0.144 175.654 175.900 -0.169 0.000 0.987 128 Y CA -0.900 57.129 58.100 -0.118 0.000 1.044 128 Y CB 1.831 40.229 38.460 -0.103 0.000 1.245 128 Y HN 0.380 nan 8.280 nan 0.000 0.461 129 L N 2.668 123.769 121.223 -0.203 0.000 2.354 129 L HA 0.618 4.955 4.340 -0.004 0.000 0.269 129 L C -1.412 175.176 176.870 -0.471 0.000 1.005 129 L CA -1.017 53.711 54.840 -0.186 0.000 0.819 129 L CB 2.025 44.031 42.059 -0.089 0.000 1.311 129 L HN 0.604 nan 8.230 nan 0.000 0.423 130 Y N -0.278 120.065 120.300 0.072 0.000 2.605 130 Y HA 0.684 5.227 4.550 -0.012 0.000 0.343 130 Y C 0.863 176.784 175.900 0.036 0.000 1.036 130 Y CA 0.129 58.267 58.100 0.062 0.000 1.065 130 Y CB 1.889 40.396 38.460 0.078 0.000 1.288 130 Y HN 0.783 nan 8.280 nan 0.000 0.481 131 G N 1.538 110.451 108.800 0.188 0.000 2.596 131 G HA2 -0.409 3.549 3.960 -0.004 0.000 0.295 131 G HA3 -0.409 3.549 3.960 -0.004 0.000 0.295 131 G C 1.106 176.047 174.900 0.068 0.000 1.240 131 G CA 0.737 45.902 45.100 0.109 0.000 0.985 131 G HN 0.850 nan 8.290 nan 0.000 0.555 132 K N 0.654 121.087 120.400 0.055 0.000 2.147 132 K HA 0.147 4.465 4.320 -0.004 0.000 0.205 132 K C 2.883 179.508 176.600 0.040 0.000 1.049 132 K CA 2.049 58.361 56.287 0.041 0.000 0.936 132 K CB -0.468 32.051 32.500 0.031 0.000 0.722 132 K HN 0.820 nan 8.250 nan 0.000 0.446 133 A N 1.501 124.347 122.820 0.044 0.000 1.929 133 A HA -0.150 4.167 4.320 -0.004 0.000 0.216 133 A C 2.018 179.619 177.584 0.028 0.000 1.176 133 A CA 1.481 53.536 52.037 0.031 0.000 0.628 133 A CB -0.401 18.619 19.000 0.033 0.000 0.816 133 A HN 0.353 nan 8.150 nan 0.000 0.444 134 K N -0.003 120.414 120.400 0.029 0.000 2.057 134 K HA -0.239 4.078 4.320 -0.004 0.000 0.207 134 K C 2.118 178.750 176.600 0.053 0.000 1.049 134 K CA 1.934 58.228 56.287 0.012 0.000 0.931 134 K CB -0.129 32.358 32.500 -0.021 0.000 0.714 134 K HN 0.317 nan 8.250 nan 0.000 0.440 135 K N 0.543 120.977 120.400 0.056 0.000 2.025 135 K HA -0.084 4.233 4.320 -0.004 0.000 0.207 135 K C 1.792 178.466 176.600 0.124 0.000 1.049 135 K CA 1.535 57.877 56.287 0.092 0.000 0.933 135 K CB -0.427 32.110 32.500 0.061 0.000 0.714 135 K HN 0.012 nan 8.250 nan 0.000 0.438 136 V N 1.153 121.110 119.914 0.072 0.000 2.332 136 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 136 V C 2.388 178.510 176.094 0.046 0.000 1.055 136 V CA 2.016 64.347 62.300 0.051 0.000 1.038 136 V CB -0.863 30.977 31.823 0.028 0.000 0.651 136 V HN 0.550 nan 8.190 nan 0.000 0.450 137 A N -0.915 121.934 122.820 0.049 0.000 1.877 137 A HA -0.280 4.038 4.320 -0.004 0.000 0.216 137 A C 2.155 179.769 177.584 0.049 0.000 1.186 137 A CA 2.115 54.170 52.037 0.030 0.000 0.620 137 A CB -0.879 18.130 19.000 0.014 0.000 0.822 137 A HN 0.624 nan 8.150 nan 0.000 0.443 138 Y N 1.105 121.392 120.300 -0.021 0.000 2.114 138 Y HA -0.264 4.286 4.550 0.001 0.000 0.282 138 Y C 2.210 178.110 175.900 -0.000 0.000 1.165 138 Y CA 2.445 60.538 58.100 -0.012 0.000 1.148 138 Y CB -0.353 38.100 38.460 -0.010 0.000 0.972 138 Y HN 0.499 nan 8.280 nan 0.000 0.504 139 E N -0.599 119.572 120.200 -0.049 0.000 2.274 139 E HA -0.161 4.187 4.350 -0.004 0.000 0.194 139 E C 1.934 178.465 176.600 -0.115 0.000 0.996 139 E CA 1.078 57.404 56.400 -0.122 0.000 0.840 139 E CB -0.193 29.514 29.700 0.012 0.000 0.772 139 E HN 0.583 nan 8.360 nan 0.000 0.491 140 M N -0.622 118.936 119.600 -0.071 0.000 2.595 140 M HA 0.073 4.551 4.480 -0.004 0.000 0.248 140 M C 1.140 177.408 176.300 -0.052 0.000 1.119 140 M CA 0.703 55.975 55.300 -0.047 0.000 1.079 140 M CB 0.542 33.128 32.600 -0.023 0.000 1.472 140 M HN 0.277 nan 8.290 nan 0.000 0.501 141 G N 1.618 110.351 108.800 -0.112 0.000 2.143 141 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.249 141 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.249 141 G C 0.061 174.924 174.900 -0.061 0.000 0.981 141 G CA -0.392 44.655 45.100 -0.088 0.000 0.665 141 G HN 0.451 nan 8.290 nan 0.000 0.528 142 I N 1.129 121.660 120.570 -0.066 0.000 2.533 142 I HA 0.262 4.430 4.170 -0.004 0.000 0.284 142 I C 1.867 177.947 176.117 -0.063 0.000 1.109 142 I CA 0.302 61.556 61.300 -0.077 0.000 1.412 142 I CB 1.350 39.311 38.000 -0.065 0.000 1.396 142 I HN 0.164 nan 8.210 nan 0.000 0.543 143 V N 2.499 122.360 119.914 -0.089 0.000 3.523 143 V HA 0.317 4.435 4.120 -0.004 0.000 0.255 143 V C 0.483 176.502 176.094 -0.125 0.000 1.226 143 V CA 0.437 62.700 62.300 -0.061 0.000 1.092 143 V CB -0.141 31.673 31.823 -0.015 0.000 0.817 143 V HN 0.773 nan 8.190 nan 0.000 0.458 144 K N 0.103 120.377 120.400 -0.209 0.000 2.557 144 K HA 0.644 4.962 4.320 -0.004 0.000 0.261 144 K C -1.912 174.466 176.600 -0.371 0.000 0.932 144 K CA -0.723 55.352 56.287 -0.353 0.000 0.829 144 K CB 2.570 34.765 32.500 -0.508 0.000 1.358 144 K HN 0.269 nan 8.250 nan 0.000 0.430 145 I N 4.560 124.890 120.570 -0.401 0.000 2.410 145 I HA 0.339 4.507 4.170 -0.004 0.000 0.286 145 I C -0.737 175.156 176.117 -0.374 0.000 1.009 145 I CA -0.788 60.349 61.300 -0.271 0.000 1.111 145 I CB 0.959 38.861 38.000 -0.165 0.000 1.262 145 I HN 0.434 nan 8.210 nan 0.000 0.443 146 F N 6.377 126.232 119.950 -0.158 0.000 2.371 146 F HA 0.542 5.068 4.527 -0.001 0.000 0.329 146 F C -0.026 175.700 175.800 -0.124 0.000 1.107 146 F CA -0.525 57.383 58.000 -0.154 0.000 1.137 146 F CB 1.114 40.031 39.000 -0.139 0.000 1.214 146 F HN 0.260 nan 8.300 nan 0.000 0.536 147 L N 1.510 122.764 121.223 0.053 0.000 2.472 147 L HA 0.660 4.998 4.340 -0.004 0.000 0.260 147 L C -0.998 175.879 176.870 0.012 0.000 0.963 147 L CA -0.180 54.665 54.840 0.008 0.000 0.829 147 L CB 2.193 44.231 42.059 -0.035 0.000 1.348 147 L HN 0.522 nan 8.230 nan 0.000 0.408 148 S N 3.904 119.612 115.700 0.012 0.000 2.549 148 S HA 0.874 5.342 4.470 -0.004 0.000 0.280 148 S C -1.137 173.473 174.600 0.016 0.000 1.109 148 S CA -0.506 57.702 58.200 0.013 0.000 0.905 148 S CB 1.036 64.242 63.200 0.010 0.000 1.081 148 S HN 0.556 nan 8.310 nan 0.000 0.477 149 I N 2.017 122.602 120.570 0.023 0.000 2.828 149 I HA 0.641 4.808 4.170 -0.004 0.000 0.302 149 I C -0.471 175.670 176.117 0.040 0.000 1.101 149 I CA -0.614 60.704 61.300 0.030 0.000 1.031 149 I CB 2.392 40.408 38.000 0.027 0.000 1.231 149 I HN 0.567 nan 8.210 nan 0.000 0.427 150 S N 2.930 118.659 115.700 0.048 0.000 2.533 150 S HA 0.540 5.007 4.470 -0.004 0.000 0.271 150 S C -2.138 172.509 174.600 0.079 0.000 1.143 150 S CA -0.704 57.532 58.200 0.059 0.000 0.891 150 S CB 1.423 64.653 63.200 0.049 0.000 1.105 150 S HN 0.734 nan 8.310 nan 0.000 0.468 151 D N 1.762 122.225 120.400 0.105 0.000 2.601 151 D HA 0.698 5.336 4.640 -0.004 0.000 0.230 151 D C -0.812 175.596 176.300 0.179 0.000 1.106 151 D CA -0.399 53.696 54.000 0.158 0.000 0.873 151 D CB 1.791 42.702 40.800 0.186 0.000 1.515 151 D HN 0.417 nan 8.370 nan 0.000 0.468 152 E N 0.270 120.578 120.200 0.181 0.000 2.308 152 E HA 0.293 4.640 4.350 -0.004 0.000 0.275 152 E C -1.144 175.394 176.600 -0.103 0.000 0.890 152 E CA -0.848 55.590 56.400 0.062 0.000 0.754 152 E CB 1.512 31.223 29.700 0.018 0.000 1.207 152 E HN 0.371 nan 8.360 nan 0.000 0.426 153 K N 4.443 124.613 120.400 -0.382 0.000 2.276 153 K HA 0.416 4.733 4.320 -0.004 0.000 0.283 153 K C -0.004 176.404 176.600 -0.320 0.000 1.044 153 K CA -0.303 55.563 56.287 -0.701 0.000 0.944 153 K CB 0.990 32.942 32.500 -0.913 0.000 1.012 153 K HN 0.432 nan 8.250 nan 0.000 0.472 169 F N 3.997 123.939 119.950 -0.014 0.000 2.469 169 F HA 0.780 5.305 4.527 -0.003 0.000 0.332 169 F C 0.169 175.974 175.800 0.008 0.000 1.103 169 F CA -1.007 56.994 58.000 0.002 0.000 0.979 169 F CB 1.650 40.656 39.000 0.010 0.000 1.137 169 F HN 0.514 nan 8.300 nan 0.000 0.463 170 I N 4.738 125.422 120.570 0.189 0.000 2.493 170 I HA 0.527 4.695 4.170 -0.004 0.000 0.298 170 I C -1.291 174.912 176.117 0.143 0.000 0.998 170 I CA -0.435 60.940 61.300 0.125 0.000 1.137 170 I CB 0.768 38.807 38.000 0.066 0.000 1.310 170 I HN 0.276 nan 8.210 nan 0.000 0.445 171 I N 6.627 127.265 120.570 0.113 0.000 2.474 171 I HA 0.470 4.637 4.170 -0.004 0.000 0.294 171 I C -0.514 175.651 176.117 0.079 0.000 1.005 171 I CA -0.572 60.789 61.300 0.101 0.000 1.113 171 I CB 1.505 39.560 38.000 0.092 0.000 1.289 171 I HN 0.569 nan 8.210 nan 0.000 0.436 172 Q N 3.883 123.723 119.800 0.067 0.000 2.347 172 Q HA 0.805 5.143 4.340 -0.004 0.000 0.271 172 Q C -1.770 174.257 176.000 0.044 0.000 1.064 172 Q CA -0.591 55.244 55.803 0.053 0.000 0.800 172 Q CB 3.229 31.993 28.738 0.043 0.000 1.304 172 Q HN 0.857 nan 8.270 nan 0.000 0.438 173 A N 3.003 125.845 122.820 0.037 0.000 2.498 173 A HA 0.740 5.058 4.320 -0.004 0.000 0.298 173 A C -1.514 176.080 177.584 0.017 0.000 1.075 173 A CA -0.577 51.475 52.037 0.026 0.000 0.714 173 A CB 1.891 20.905 19.000 0.023 0.000 1.299 173 A HN 0.753 nan 8.150 nan 0.000 0.407 174 Q N 0.155 119.961 119.800 0.010 0.000 2.462 174 Q HA 0.839 5.177 4.340 -0.004 0.000 0.285 174 Q C -0.996 175.006 176.000 0.004 0.000 1.035 174 Q CA -0.854 54.952 55.803 0.005 0.000 0.799 174 Q CB 2.236 30.976 28.738 0.002 0.000 1.452 174 Q HN 1.718 nan 8.270 nan 0.000 0.404 175 A N 1.398 124.220 122.820 0.003 0.000 2.515 175 A HA 0.802 5.120 4.320 -0.004 0.000 0.298 175 A C -2.004 175.589 177.584 0.015 0.000 1.059 175 A CA -0.670 51.373 52.037 0.009 0.000 0.698 175 A CB 2.163 21.157 19.000 -0.010 0.000 1.289 175 A HN 0.651 nan 8.150 nan 0.000 0.404 176 L N 1.349 122.603 121.223 0.052 0.000 2.476 176 L HA 0.798 5.135 4.340 -0.004 0.000 0.269 176 L C -0.255 176.667 176.870 0.087 0.000 0.965 176 L CA -0.086 54.785 54.840 0.051 0.000 0.845 176 L CB 1.582 43.657 42.059 0.026 0.000 1.259 176 L HN 1.166 nan 8.230 nan 0.000 0.403 177 A N 4.990 127.817 122.820 0.012 0.000 2.276 177 A HA 0.801 5.118 4.320 -0.004 0.000 0.316 177 A C -0.716 176.826 177.584 -0.070 0.000 1.229 177 A CA -0.110 51.906 52.037 -0.035 0.000 0.851 177 A CB 1.069 20.041 19.000 -0.048 0.000 1.165 177 A HN 1.248 nan 8.150 nan 0.000 0.513 178 V N 0.292 120.126 119.914 -0.133 0.000 3.001 178 V HA 1.015 5.133 4.120 -0.004 0.000 0.314 178 V C 0.227 176.131 176.094 -0.316 0.000 1.099 178 V CA -0.026 62.124 62.300 -0.250 0.000 0.989 178 V CB 1.475 33.072 31.823 -0.378 0.000 1.040 178 V HN 1.294 nan 8.190 nan 0.000 0.434 179 G N 0.734 109.207 108.800 -0.546 0.000 2.644 179 G HA2 0.664 4.622 3.960 -0.004 0.000 0.307 179 G HA3 0.664 4.622 3.960 -0.004 0.000 0.307 179 G C -0.869 173.838 174.900 -0.322 0.000 1.250 179 G CA -0.746 44.041 45.100 -0.522 0.000 0.996 179 G HN 0.921 nan 8.290 nan 0.000 0.489 180 S N -0.071 115.644 115.700 0.025 0.000 2.537 180 S HA 0.508 4.975 4.470 -0.004 0.000 0.301 180 S C -0.140 174.623 174.600 0.271 0.000 1.092 180 S CA -0.792 57.511 58.200 0.172 0.000 1.048 180 S CB 1.200 64.476 63.200 0.126 0.000 1.053 180 S HN 0.581 nan 8.310 nan 0.000 0.501 181 N N 0.000 118.825 118.700 0.209 0.000 1.763 181 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 181 N CA 0.000 53.143 53.050 0.154 0.000 0.885 181 N CB 0.000 38.558 38.487 0.119 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667