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 3lbz_1_A DATA FIRST_RESID 7 DATA SEQUENCE SQIQFTRHAS DVLLNLNRLR SRDILTDVVI VVSREQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK RNLSVINLDP EINPEGFNIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK AS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.610 174.600 0.017 0.000 1.055 7 S CA 0.000 58.206 58.200 0.011 0.000 1.107 7 S CB 0.000 63.206 63.200 0.010 0.000 0.593 8 Q N 0.847 120.661 119.800 0.024 0.000 2.306 8 Q HA 0.521 4.865 4.340 0.005 0.000 0.241 8 Q C -0.459 175.573 176.000 0.055 0.000 0.948 8 Q CA -0.210 55.616 55.803 0.038 0.000 0.886 8 Q CB 0.883 29.641 28.738 0.033 0.000 1.227 8 Q HN 0.514 nan 8.270 nan 0.000 0.457 9 I N 1.816 122.439 120.570 0.088 0.000 2.638 9 I HA 0.001 4.174 4.170 0.005 0.000 0.286 9 I C 0.100 176.321 176.117 0.173 0.000 1.088 9 I CA 0.122 61.475 61.300 0.089 0.000 1.397 9 I CB 0.650 38.711 38.000 0.101 0.000 1.414 9 I HN 0.400 nan 8.210 nan 0.000 0.566 10 Q N 5.419 125.285 119.800 0.110 0.000 2.331 10 Q HA 0.420 4.764 4.340 0.005 0.000 0.267 10 Q C -1.502 174.613 176.000 0.192 0.000 1.006 10 Q CA -0.617 55.288 55.803 0.170 0.000 0.818 10 Q CB 2.120 30.903 28.738 0.075 0.000 1.276 10 Q HN 0.377 nan 8.270 nan 0.000 0.450 11 F N 1.623 121.569 119.950 -0.007 0.000 2.303 11 F HA 0.136 4.664 4.527 0.002 0.000 0.368 11 F C 1.541 177.369 175.800 0.046 0.000 1.105 11 F CA -0.721 57.288 58.000 0.015 0.000 1.153 11 F CB 1.018 40.024 39.000 0.010 0.000 1.362 11 F HN 0.570 nan 8.300 nan 0.000 0.511 12 T N -1.186 113.456 114.554 0.146 0.000 3.051 12 T HA -0.093 4.261 4.350 0.005 0.000 0.269 12 T C 1.755 176.517 174.700 0.104 0.000 1.127 12 T CA 1.045 63.205 62.100 0.099 0.000 1.107 12 T CB -0.105 68.787 68.868 0.040 0.000 0.898 12 T HN 0.495 nan 8.240 nan 0.000 0.517 13 R N -0.785 119.801 120.500 0.143 0.000 2.290 13 R HA 0.246 4.590 4.340 0.005 0.000 0.197 13 R C 2.314 178.697 176.300 0.139 0.000 0.913 13 R CA 0.063 56.231 56.100 0.114 0.000 1.040 13 R CB -0.292 30.067 30.300 0.098 0.000 0.992 13 R HN 0.571 nan 8.270 nan 0.000 0.500 14 H N 0.682 119.817 119.070 0.107 0.000 2.319 14 H HA -0.118 4.440 4.556 0.003 0.000 0.299 14 H C 1.703 177.033 175.328 0.003 0.000 1.092 14 H CA 1.938 58.017 56.048 0.051 0.000 1.302 14 H CB 0.310 30.083 29.762 0.018 0.000 1.373 14 H HN 0.253 nan 8.280 nan 0.000 0.497 15 A N 0.530 123.281 122.820 -0.115 0.000 1.902 15 A HA -0.183 4.141 4.320 0.005 0.000 0.217 15 A C 2.763 180.244 177.584 -0.171 0.000 1.181 15 A CA 2.100 54.030 52.037 -0.180 0.000 0.623 15 A CB -0.876 18.087 19.000 -0.061 0.000 0.818 15 A HN 0.647 nan 8.150 nan 0.000 0.443 16 S N -0.071 115.568 115.700 -0.101 0.000 2.423 16 S HA -0.142 4.331 4.470 0.005 0.000 0.231 16 S C 1.228 175.773 174.600 -0.091 0.000 1.014 16 S CA 1.371 59.519 58.200 -0.086 0.000 0.965 16 S CB -0.425 62.747 63.200 -0.048 0.000 0.785 16 S HN 0.511 nan 8.310 nan 0.000 0.495 17 D N 1.435 121.772 120.400 -0.105 0.000 2.183 17 D HA 0.029 4.672 4.640 0.005 0.000 0.203 17 D C 2.118 178.339 176.300 -0.132 0.000 0.969 17 D CA 0.760 54.708 54.000 -0.086 0.000 0.842 17 D CB -0.451 40.325 40.800 -0.041 0.000 0.957 17 D HN 0.341 nan 8.370 nan 0.000 0.484 18 V N 1.199 120.969 119.914 -0.241 0.000 2.261 18 V HA -0.227 3.896 4.120 0.005 0.000 0.246 18 V C 2.554 178.562 176.094 -0.144 0.000 1.047 18 V CA 1.165 63.329 62.300 -0.227 0.000 1.015 18 V CB -0.492 31.126 31.823 -0.342 0.000 0.642 18 V HN 0.120 nan 8.190 nan 0.000 0.446 19 L N -0.398 120.738 121.223 -0.145 0.000 2.012 19 L HA -0.190 4.153 4.340 0.005 0.000 0.210 19 L C 2.254 179.099 176.870 -0.041 0.000 1.073 19 L CA 2.044 56.819 54.840 -0.107 0.000 0.748 19 L CB -0.600 41.380 42.059 -0.131 0.000 0.891 19 L HN 0.359 nan 8.230 nan 0.000 0.431 20 L N -0.344 120.853 121.223 -0.043 0.000 2.046 20 L HA -0.211 4.132 4.340 0.005 0.000 0.208 20 L C 2.127 178.994 176.870 -0.004 0.000 1.077 20 L CA 1.804 56.636 54.840 -0.013 0.000 0.747 20 L CB -1.018 41.030 42.059 -0.019 0.000 0.896 20 L HN 0.346 nan 8.230 nan 0.000 0.432 21 N N -0.362 118.324 118.700 -0.024 0.000 2.244 21 N HA -0.110 4.634 4.740 0.005 0.000 0.183 21 N C 1.882 177.387 175.510 -0.009 0.000 1.016 21 N CA 1.477 54.516 53.050 -0.019 0.000 0.866 21 N CB -0.349 38.118 38.487 -0.034 0.000 0.980 21 N HN 0.399 nan 8.380 nan 0.000 0.430 22 L N 0.749 121.969 121.223 -0.006 0.000 2.046 22 L HA -0.143 4.201 4.340 0.005 0.000 0.208 22 L C 2.171 179.160 176.870 0.198 0.000 1.077 22 L CA 1.059 55.923 54.840 0.041 0.000 0.747 22 L CB -0.461 41.606 42.059 0.014 0.000 0.896 22 L HN 0.292 nan 8.230 nan 0.000 0.432 23 N N 0.173 119.003 118.700 0.216 0.000 2.188 23 N HA -0.164 4.580 4.740 0.005 0.000 0.184 23 N C 2.019 177.527 175.510 -0.004 0.000 1.018 23 N CA 0.807 53.920 53.050 0.106 0.000 0.858 23 N CB 0.165 38.720 38.487 0.113 0.000 0.989 23 N HN 0.320 nan 8.380 nan 0.000 0.426 24 R N 0.759 121.267 120.500 0.013 0.000 2.081 24 R HA -0.090 4.253 4.340 0.005 0.000 0.235 24 R C 2.433 178.738 176.300 0.008 0.000 1.131 24 R CA 0.867 56.968 56.100 0.000 0.000 0.960 24 R CB -0.569 29.732 30.300 0.002 0.000 0.856 24 R HN 0.274 nan 8.270 nan 0.000 0.436 25 L N 0.514 121.755 121.223 0.030 0.000 2.021 25 L HA -0.259 4.084 4.340 0.005 0.000 0.215 25 L C 2.907 179.846 176.870 0.116 0.000 1.074 25 L CA 1.666 56.549 54.840 0.073 0.000 0.760 25 L CB -0.535 41.560 42.059 0.061 0.000 0.889 25 L HN 0.246 nan 8.230 nan 0.000 0.433 26 R N 0.232 120.797 120.500 0.108 0.000 2.083 26 R HA -0.185 4.158 4.340 0.005 0.000 0.237 26 R C 2.549 178.787 176.300 -0.104 0.000 1.137 26 R CA 1.932 57.994 56.100 -0.063 0.000 0.951 26 R CB -0.194 29.832 30.300 -0.457 0.000 0.851 26 R HN 0.465 nan 8.270 nan 0.000 0.434 27 S N -0.559 115.089 115.700 -0.087 0.000 2.481 27 S HA -0.027 4.446 4.470 0.005 0.000 0.231 27 S C 1.613 176.192 174.600 -0.036 0.000 0.996 27 S CA 0.484 58.646 58.200 -0.064 0.000 0.942 27 S CB 0.030 63.201 63.200 -0.049 0.000 0.768 27 S HN 0.347 nan 8.310 nan 0.000 0.520 28 R N 0.360 120.848 120.500 -0.021 0.000 2.334 28 R HA 0.228 4.572 4.340 0.005 0.000 0.216 28 R C -0.105 176.187 176.300 -0.013 0.000 0.905 28 R CA 0.485 56.578 56.100 -0.011 0.000 1.064 28 R CB -0.043 30.257 30.300 -0.000 0.000 1.046 28 R HN 0.351 nan 8.270 nan 0.000 0.508 29 D N 0.066 120.451 120.400 -0.025 0.000 2.945 29 D HA -0.182 4.462 4.640 0.005 0.000 0.225 29 D C -0.960 175.334 176.300 -0.011 0.000 1.158 29 D CA 0.633 54.610 54.000 -0.037 0.000 0.805 29 D CB -0.782 39.995 40.800 -0.039 0.000 1.098 29 D HN 0.222 nan 8.370 nan 0.000 0.426 30 I N 0.652 121.245 120.570 0.038 0.000 2.371 30 I HA 0.196 4.369 4.170 0.005 0.000 0.290 30 I C 1.598 177.799 176.117 0.141 0.000 1.028 30 I CA -0.414 60.925 61.300 0.064 0.000 1.345 30 I CB 0.817 38.851 38.000 0.057 0.000 1.407 30 I HN 0.156 nan 8.210 nan 0.000 0.501 31 L N 3.926 125.200 121.223 0.084 0.000 4.625 31 L HA -0.216 4.128 4.340 0.005 0.000 0.428 31 L C 0.543 177.462 176.870 0.082 0.000 1.129 31 L CA 0.349 55.253 54.840 0.107 0.000 0.978 31 L CB -1.900 40.245 42.059 0.144 0.000 2.043 31 L HN 0.827 nan 8.230 nan 0.000 0.847 32 T N -2.324 112.151 114.554 -0.132 0.000 2.902 32 T HA 0.283 4.636 4.350 0.005 0.000 0.301 32 T C 0.713 175.314 174.700 -0.166 0.000 1.012 32 T CA 0.148 62.010 62.100 -0.396 0.000 1.151 32 T CB 0.976 69.638 68.868 -0.344 0.000 0.946 32 T HN 0.356 nan 8.240 nan 0.000 0.542 33 D N 0.622 120.932 120.400 -0.149 0.000 2.540 33 D HA 0.304 4.947 4.640 0.005 0.000 0.229 33 D C -0.100 176.145 176.300 -0.093 0.000 1.250 33 D CA -0.395 53.550 54.000 -0.091 0.000 0.817 33 D CB 0.146 40.902 40.800 -0.074 0.000 1.060 33 D HN 0.476 nan 8.370 nan 0.000 0.508 34 V N 0.154 120.012 119.914 -0.093 0.000 2.971 34 V HA 0.505 4.628 4.120 0.005 0.000 0.309 34 V C -1.521 174.576 176.094 0.005 0.000 1.130 34 V CA -0.862 61.419 62.300 -0.031 0.000 0.964 34 V CB 2.577 34.371 31.823 -0.048 0.000 1.029 34 V HN -0.056 nan 8.190 nan 0.000 0.427 35 V N 6.749 126.692 119.914 0.049 0.000 2.357 35 V HA 0.508 4.631 4.120 0.005 0.000 0.284 35 V C -0.295 175.866 176.094 0.110 0.000 1.018 35 V CA -0.643 61.694 62.300 0.062 0.000 0.841 35 V CB 1.486 33.323 31.823 0.024 0.000 0.991 35 V HN 0.597 nan 8.190 nan 0.000 0.437 36 I N 5.884 126.553 120.570 0.166 0.000 2.325 36 I HA 0.292 4.465 4.170 0.005 0.000 0.291 36 I C 0.134 176.325 176.117 0.124 0.000 1.019 36 I CA -0.291 61.111 61.300 0.171 0.000 1.302 36 I CB 1.450 39.559 38.000 0.181 0.000 1.401 36 I HN 0.255 nan 8.210 nan 0.000 0.485 37 V N 7.571 127.523 119.914 0.064 0.000 2.370 37 V HA 0.345 4.469 4.120 0.005 0.000 0.279 37 V C 0.207 176.307 176.094 0.009 0.000 1.029 37 V CA -0.634 61.680 62.300 0.024 0.000 0.870 37 V CB 1.705 33.534 31.823 0.009 0.000 0.984 37 V HN 0.424 nan 8.190 nan 0.000 0.451 38 V N 4.411 124.344 119.914 0.032 0.000 2.289 38 V HA 0.384 4.507 4.120 0.005 0.000 0.272 38 V C 0.716 176.836 176.094 0.043 0.000 1.026 38 V CA 0.298 62.624 62.300 0.043 0.000 0.807 38 V CB -0.027 31.896 31.823 0.166 0.000 1.044 38 V HN 1.129 nan 8.190 nan 0.000 0.443 39 S N 3.761 119.466 115.700 0.009 0.000 4.159 39 S HA -0.434 4.040 4.470 0.005 0.000 0.538 39 S C 1.481 176.077 174.600 -0.006 0.000 1.856 39 S CA 2.056 60.257 58.200 0.000 0.000 4.240 39 S CB -0.777 62.428 63.200 0.008 0.000 0.335 39 S HN 0.695 nan 8.310 nan 0.000 0.455 40 R N 1.929 122.425 120.500 -0.007 0.000 2.250 40 R HA 0.305 4.649 4.340 0.005 0.000 0.194 40 R C 0.202 176.468 176.300 -0.058 0.000 0.927 40 R CA 0.287 56.372 56.100 -0.025 0.000 1.052 40 R CB 0.295 30.585 30.300 -0.017 0.000 1.055 40 R HN 0.547 nan 8.270 nan 0.000 0.537 41 E N 1.314 121.475 120.200 -0.064 0.000 2.313 41 E HA 0.134 4.488 4.350 0.005 0.000 0.272 41 E C -0.671 175.725 176.600 -0.338 0.000 1.038 41 E CA -0.098 56.178 56.400 -0.206 0.000 0.863 41 E CB 1.576 31.167 29.700 -0.182 0.000 1.060 41 E HN 0.084 nan 8.360 nan 0.000 0.402 42 Q N 1.641 121.119 119.800 -0.537 0.000 2.337 42 Q HA 0.466 4.809 4.340 0.005 0.000 0.266 42 Q C -1.335 174.217 176.000 -0.748 0.000 1.023 42 Q CA -0.496 55.044 55.803 -0.438 0.000 0.829 42 Q CB 1.378 29.984 28.738 -0.220 0.000 1.306 42 Q HN 0.350 nan 8.270 nan 0.000 0.449 43 F N 0.902 120.892 119.950 0.067 0.000 2.557 43 F HA 0.482 5.012 4.527 0.006 0.000 0.316 43 F C -0.135 175.706 175.800 0.069 0.000 1.141 43 F CA -0.918 57.153 58.000 0.117 0.000 0.922 43 F CB 1.615 40.808 39.000 0.321 0.000 1.194 43 F HN 0.227 nan 8.300 nan 0.000 0.443 44 R N 2.080 122.677 120.500 0.160 0.000 2.404 44 R HA 0.906 5.249 4.340 0.005 0.000 0.291 44 R C -0.519 175.774 176.300 -0.012 0.000 1.025 44 R CA -0.669 55.452 56.100 0.035 0.000 0.991 44 R CB 1.580 31.858 30.300 -0.035 0.000 1.053 44 R HN 0.808 nan 8.270 nan 0.000 0.479 45 A N 1.497 124.262 122.820 -0.092 0.000 2.493 45 A HA 0.439 4.763 4.320 0.005 0.000 0.300 45 A C -1.627 175.806 177.584 -0.252 0.000 1.152 45 A CA -0.879 51.102 52.037 -0.094 0.000 0.643 45 A CB 1.310 20.368 19.000 0.097 0.000 1.316 45 A HN 0.734 nan 8.150 nan 0.000 0.469 46 H N 0.787 119.918 119.070 0.101 0.000 2.481 46 H HA 0.321 4.880 4.556 0.006 0.000 0.333 46 H C 0.260 175.517 175.328 -0.119 0.000 1.066 46 H CA -0.507 55.536 56.048 -0.009 0.000 1.209 46 H CB 1.889 31.676 29.762 0.042 0.000 1.445 46 H HN 0.739 nan 8.280 nan 0.000 0.488 47 K N 0.960 121.255 120.400 -0.177 0.000 2.074 47 K HA -0.166 4.157 4.320 0.005 0.000 0.209 47 K C 1.865 178.333 176.600 -0.220 0.000 1.048 47 K CA 2.342 58.364 56.287 -0.442 0.000 0.926 47 K CB -0.028 32.026 32.500 -0.744 0.000 0.713 47 K HN 0.648 nan 8.250 nan 0.000 0.444 48 T N -0.995 113.495 114.554 -0.107 0.000 2.833 48 T HA -0.088 4.265 4.350 0.005 0.000 0.269 48 T C 2.043 176.722 174.700 -0.034 0.000 1.054 48 T CA 1.120 63.195 62.100 -0.041 0.000 1.135 48 T CB -0.474 68.370 68.868 -0.040 0.000 0.869 48 T HN -0.073 nan 8.240 nan 0.000 0.466 49 V N 1.718 121.593 119.914 -0.065 0.000 2.323 49 V HA -0.025 4.098 4.120 0.005 0.000 0.244 49 V C 2.736 178.762 176.094 -0.114 0.000 1.041 49 V CA 1.296 63.495 62.300 -0.168 0.000 1.025 49 V CB -0.756 30.865 31.823 -0.337 0.000 0.656 49 V HN 0.445 nan 8.190 nan 0.000 0.451 50 L N -0.929 120.255 121.223 -0.065 0.000 2.013 50 L HA -0.273 4.070 4.340 0.005 0.000 0.212 50 L C 2.564 179.552 176.870 0.198 0.000 1.073 50 L CA 1.934 56.767 54.840 -0.012 0.000 0.753 50 L CB -0.599 41.281 42.059 -0.299 0.000 0.890 50 L HN 0.315 nan 8.230 nan 0.000 0.432 51 M N -0.665 119.068 119.600 0.222 0.000 2.175 51 M HA -0.146 4.337 4.480 0.005 0.000 0.264 51 M C 2.524 178.973 176.300 0.249 0.000 1.063 51 M CA 1.723 57.221 55.300 0.330 0.000 1.119 51 M CB -0.518 32.265 32.600 0.305 0.000 1.377 51 M HN 0.320 nan 8.290 nan 0.000 0.415 52 A N -0.660 122.232 122.820 0.121 0.000 1.969 52 A HA -0.144 4.179 4.320 0.005 0.000 0.218 52 A C 2.139 179.750 177.584 0.045 0.000 1.169 52 A CA 1.449 53.517 52.037 0.052 0.000 0.635 52 A CB -0.886 18.103 19.000 -0.018 0.000 0.810 52 A HN 0.617 nan 8.150 nan 0.000 0.445 53 C N -1.332 118.003 119.300 0.059 0.000 2.674 53 C HA 0.394 4.857 4.460 0.005 0.000 0.276 53 C C 1.319 176.403 174.990 0.157 0.000 1.300 53 C CA 0.445 59.513 59.018 0.083 0.000 1.732 53 C CB -0.690 27.073 27.740 0.038 0.000 2.076 53 C HN 0.488 nan 8.230 nan 0.000 0.548 54 S N -0.316 115.513 115.700 0.215 0.000 2.557 54 S HA 0.529 5.002 4.470 0.005 0.000 0.291 54 S C 0.833 175.538 174.600 0.176 0.000 1.116 54 S CA 0.289 58.614 58.200 0.207 0.000 0.992 54 S CB 1.351 64.775 63.200 0.372 0.000 1.028 54 S HN 0.387 nan 8.310 nan 0.000 0.484 55 G N 3.240 112.085 108.800 0.074 0.000 2.448 55 G HA2 -0.096 3.867 3.960 0.005 0.000 0.219 55 G HA3 -0.096 3.867 3.960 0.005 0.000 0.219 55 G C 1.148 176.077 174.900 0.048 0.000 1.127 55 G CA 0.981 46.125 45.100 0.073 0.000 0.766 55 G HN 0.647 nan 8.290 nan 0.000 0.552 56 L N -0.277 120.887 121.223 -0.098 0.000 1.988 56 L HA 0.225 4.569 4.340 0.005 0.000 0.207 56 L C 2.581 179.319 176.870 -0.219 0.000 1.071 56 L CA 1.552 56.225 54.840 -0.277 0.000 0.744 56 L CB -0.667 41.030 42.059 -0.605 0.000 0.893 56 L HN 0.251 nan 8.230 nan 0.000 0.433 57 F N -1.891 118.043 119.950 -0.025 0.000 2.202 57 F HA -0.279 4.251 4.527 0.005 0.000 0.301 57 F C 2.358 178.214 175.800 0.094 0.000 1.082 57 F CA 1.406 59.413 58.000 0.011 0.000 1.313 57 F CB -0.574 38.553 39.000 0.211 0.000 1.024 57 F HN 0.205 nan 8.300 nan 0.000 0.495 58 Y N 0.864 121.291 120.300 0.212 0.000 2.128 58 Y HA -0.294 4.260 4.550 0.005 0.000 0.284 58 Y C 2.502 178.455 175.900 0.089 0.000 1.154 58 Y CA 1.857 60.051 58.100 0.157 0.000 1.149 58 Y CB -0.671 37.844 38.460 0.092 0.000 0.976 58 Y HN -0.099 nan 8.280 nan 0.000 0.505 59 S N 0.205 115.893 115.700 -0.020 0.000 2.387 59 S HA -0.112 4.362 4.470 0.005 0.000 0.226 59 S C 2.054 176.547 174.600 -0.178 0.000 1.026 59 S CA 1.364 59.501 58.200 -0.106 0.000 0.972 59 S CB -0.392 62.782 63.200 -0.044 0.000 0.814 59 S HN 0.462 nan 8.310 nan 0.000 0.477 60 I N 0.319 120.750 120.570 -0.232 0.000 2.179 60 I HA -0.159 4.014 4.170 0.005 0.000 0.242 60 I C 1.361 177.257 176.117 -0.368 0.000 1.088 60 I CA 1.492 62.574 61.300 -0.364 0.000 1.357 60 I CB -0.221 37.437 38.000 -0.571 0.000 1.051 60 I HN 0.237 nan 8.210 nan 0.000 0.409 61 F N -1.023 118.908 119.950 -0.031 0.000 2.797 61 F HA 0.013 4.543 4.527 0.005 0.000 0.302 61 F C 2.090 177.813 175.800 -0.128 0.000 1.130 61 F CA 0.204 58.175 58.000 -0.048 0.000 1.387 61 F CB 0.066 39.059 39.000 -0.012 0.000 1.107 61 F HN -0.100 nan 8.300 nan 0.000 0.577 62 T N -1.369 113.127 114.554 -0.096 0.000 3.054 62 T HA -0.014 4.340 4.350 0.005 0.000 0.255 62 T C -0.019 174.621 174.700 -0.099 0.000 1.035 62 T CA -0.075 61.919 62.100 -0.177 0.000 0.941 62 T CB -0.335 68.227 68.868 -0.510 0.000 1.026 62 T HN -0.044 nan 8.240 nan 0.000 0.533 63 D N 1.260 121.615 120.400 -0.075 0.000 2.317 63 D HA 0.129 4.772 4.640 0.005 0.000 0.252 63 D C 1.307 177.600 176.300 -0.011 0.000 1.174 63 D CA -0.100 53.871 54.000 -0.047 0.000 0.866 63 D CB 1.110 41.872 40.800 -0.063 0.000 1.127 63 D HN -0.032 nan 8.370 nan 0.000 0.467 64 Q N 2.977 122.773 119.800 -0.006 0.000 2.234 64 Q HA -0.119 4.224 4.340 0.005 0.000 0.206 64 Q C 1.582 177.590 176.000 0.013 0.000 0.980 64 Q CA 0.789 56.596 55.803 0.007 0.000 0.869 64 Q CB -0.020 28.721 28.738 0.005 0.000 0.912 64 Q HN 0.541 nan 8.270 nan 0.000 0.436 65 L N 0.223 121.449 121.223 0.006 0.000 2.072 65 L HA -0.118 4.225 4.340 0.005 0.000 0.205 65 L C 1.715 178.595 176.870 0.017 0.000 1.079 65 L CA 1.749 56.594 54.840 0.008 0.000 0.752 65 L CB -0.089 41.968 42.059 -0.002 0.000 0.906 65 L HN 0.057 nan 8.230 nan 0.000 0.436 66 K N -1.618 118.790 120.400 0.013 0.000 2.358 66 K HA 0.084 4.408 4.320 0.005 0.000 0.197 66 K C 1.844 178.510 176.600 0.109 0.000 1.025 66 K CA -0.145 56.158 56.287 0.026 0.000 1.104 66 K CB 0.313 32.788 32.500 -0.042 0.000 0.855 66 K HN 0.040 nan 8.250 nan 0.000 0.531 67 R N 1.633 122.202 120.500 0.115 0.000 2.134 67 R HA -0.155 4.188 4.340 0.005 0.000 0.248 67 R C 1.027 177.439 176.300 0.188 0.000 1.143 67 R CA 1.861 58.067 56.100 0.176 0.000 0.957 67 R CB -0.016 30.336 30.300 0.088 0.000 0.867 67 R HN 0.116 nan 8.270 nan 0.000 0.441 68 N N 0.159 118.929 118.700 0.116 0.000 2.230 68 N HA 0.087 4.830 4.740 0.005 0.000 0.202 68 N C -0.532 175.029 175.510 0.084 0.000 1.119 68 N CA 0.053 53.149 53.050 0.077 0.000 0.851 68 N CB 0.418 38.932 38.487 0.046 0.000 0.990 68 N HN 0.199 nan 8.380 nan 0.000 0.497 69 L N 0.951 122.252 121.223 0.131 0.000 2.455 69 L HA 0.079 4.422 4.340 0.005 0.000 0.272 69 L C 1.244 178.191 176.870 0.129 0.000 1.174 69 L CA 0.027 54.940 54.840 0.122 0.000 0.869 69 L CB 0.701 42.846 42.059 0.142 0.000 1.130 69 L HN -0.006 nan 8.230 nan 0.000 0.474 70 S N 1.802 117.549 115.700 0.079 0.000 2.562 70 S HA 0.092 4.566 4.470 0.005 0.000 0.221 70 S C 0.324 174.968 174.600 0.074 0.000 0.975 70 S CA 0.005 58.240 58.200 0.059 0.000 0.918 70 S CB 0.193 63.410 63.200 0.028 0.000 0.772 70 S HN 0.394 nan 8.310 nan 0.000 0.531 71 V N 2.654 122.623 119.914 0.091 0.000 2.638 71 V HA 0.485 4.608 4.120 0.005 0.000 0.306 71 V C -1.039 175.122 176.094 0.113 0.000 1.052 71 V CA -0.717 61.634 62.300 0.086 0.000 0.885 71 V CB 1.939 33.792 31.823 0.050 0.000 0.999 71 V HN 0.114 nan 8.190 nan 0.000 0.424 72 I N 3.884 124.535 120.570 0.134 0.000 2.466 72 I HA 0.444 4.617 4.170 0.005 0.000 0.289 72 I C -0.234 175.943 176.117 0.099 0.000 1.026 72 I CA -0.687 60.695 61.300 0.135 0.000 1.078 72 I CB 2.019 40.156 38.000 0.228 0.000 1.249 72 I HN 0.582 nan 8.210 nan 0.000 0.429 73 N N 7.006 125.743 118.700 0.061 0.000 2.425 73 N HA 0.513 5.256 4.740 0.005 0.000 0.268 73 N C -0.797 174.737 175.510 0.040 0.000 0.991 73 N CA -0.397 52.676 53.050 0.039 0.000 0.931 73 N CB 2.022 40.522 38.487 0.022 0.000 1.130 73 N HN 0.421 nan 8.380 nan 0.000 0.493 74 L N 0.647 121.892 121.223 0.037 0.000 2.352 74 L HA 0.272 4.615 4.340 0.005 0.000 0.269 74 L C 0.723 177.601 176.870 0.013 0.000 1.034 74 L CA -1.015 53.869 54.840 0.074 0.000 0.806 74 L CB 0.919 43.037 42.059 0.099 0.000 1.244 74 L HN 0.375 nan 8.230 nan 0.000 0.447 75 D N 3.339 123.729 120.400 -0.015 0.000 2.982 75 D HA -0.090 4.554 4.640 0.005 0.000 0.222 75 D C -1.514 174.694 176.300 -0.154 0.000 1.124 75 D CA -0.569 53.330 54.000 -0.169 0.000 0.810 75 D CB 0.997 41.503 40.800 -0.491 0.000 1.152 75 D HN 0.276 nan 8.370 nan 0.000 0.538 76 P HA -0.067 nan 4.420 nan 0.000 0.237 76 P C 0.605 177.862 177.300 -0.072 0.000 1.178 76 P CA 0.437 63.499 63.100 -0.063 0.000 0.766 76 P CB 0.472 32.146 31.700 -0.043 0.000 0.876 77 E N -0.302 119.830 120.200 -0.114 0.000 2.482 77 E HA 0.034 4.387 4.350 0.005 0.000 0.196 77 E C 0.924 177.456 176.600 -0.114 0.000 1.047 77 E CA 0.119 56.454 56.400 -0.108 0.000 0.869 77 E CB -0.112 29.510 29.700 -0.130 0.000 0.836 77 E HN 0.285 nan 8.360 nan 0.000 0.520 78 I N 3.825 124.312 120.570 -0.138 0.000 2.556 78 I HA -0.046 4.127 4.170 0.005 0.000 0.284 78 I C 0.818 176.940 176.117 0.008 0.000 1.114 78 I CA -0.462 60.789 61.300 -0.081 0.000 1.418 78 I CB -0.047 37.920 38.000 -0.055 0.000 1.394 78 I HN 0.014 nan 8.210 nan 0.000 0.552 79 N N 8.347 127.068 118.700 0.035 0.000 2.529 79 N HA 0.204 4.947 4.740 0.005 0.000 0.278 79 N C -2.413 173.179 175.510 0.137 0.000 1.146 79 N CA -1.399 51.692 53.050 0.068 0.000 0.980 79 N CB 1.220 39.737 38.487 0.050 0.000 1.124 79 N HN 0.223 nan 8.380 nan 0.000 0.458 80 P HA -0.111 nan 4.420 nan 0.000 0.221 80 P C 1.202 178.668 177.300 0.278 0.000 1.150 80 P CA 1.001 64.290 63.100 0.316 0.000 0.800 80 P CB 0.267 32.169 31.700 0.337 0.000 0.787 81 E N 0.188 120.492 120.200 0.173 0.000 2.046 81 E HA -0.114 4.239 4.350 0.005 0.000 0.190 81 E C 2.118 178.757 176.600 0.066 0.000 0.982 81 E CA 1.565 58.036 56.400 0.117 0.000 0.800 81 E CB -1.019 28.729 29.700 0.080 0.000 0.756 81 E HN 0.124 nan 8.360 nan 0.000 0.449 82 G N 0.486 109.326 108.800 0.066 0.000 2.422 82 G HA2 -0.285 3.679 3.960 0.005 0.000 0.218 82 G HA3 -0.285 3.679 3.960 0.005 0.000 0.218 82 G C 1.409 176.327 174.900 0.031 0.000 1.146 82 G CA 0.725 45.845 45.100 0.034 0.000 0.769 82 G HN 0.368 nan 8.290 nan 0.000 0.547 83 F N 1.901 121.821 119.950 -0.051 0.000 2.146 83 F HA -0.034 4.497 4.527 0.008 0.000 0.298 83 F C 2.341 177.980 175.800 -0.269 0.000 1.096 83 F CA 1.520 59.444 58.000 -0.127 0.000 1.275 83 F CB -0.285 38.608 39.000 -0.179 0.000 1.008 83 F HN 0.177 nan 8.300 nan 0.000 0.480 84 N N 0.918 119.452 118.700 -0.277 0.000 2.149 84 N HA -0.197 4.546 4.740 0.005 0.000 0.188 84 N C 1.821 177.214 175.510 -0.196 0.000 1.019 84 N CA 1.862 54.730 53.050 -0.303 0.000 0.857 84 N CB -0.404 38.093 38.487 0.017 0.000 0.997 84 N HN 0.459 nan 8.380 nan 0.000 0.426 85 I N -0.127 120.369 120.570 -0.124 0.000 2.252 85 I HA -0.231 3.943 4.170 0.005 0.000 0.245 85 I C 1.889 177.956 176.117 -0.083 0.000 1.102 85 I CA 0.736 61.991 61.300 -0.074 0.000 1.385 85 I CB -0.123 37.841 38.000 -0.061 0.000 1.064 85 I HN 0.156 nan 8.210 nan 0.000 0.414 86 L N -0.427 120.692 121.223 -0.173 0.000 2.109 86 L HA -0.197 4.146 4.340 0.005 0.000 0.207 86 L C 2.478 179.268 176.870 -0.134 0.000 1.086 86 L CA 0.669 55.433 54.840 -0.126 0.000 0.760 86 L CB -0.476 41.492 42.059 -0.152 0.000 0.910 86 L HN 0.249 nan 8.230 nan 0.000 0.437 87 L N 0.204 121.170 121.223 -0.428 0.000 1.994 87 L HA -0.243 4.100 4.340 0.005 0.000 0.208 87 L C 2.050 178.925 176.870 0.010 0.000 1.071 87 L CA 1.941 56.617 54.840 -0.273 0.000 0.745 87 L CB -0.708 41.071 42.059 -0.467 0.000 0.892 87 L HN 0.202 nan 8.230 nan 0.000 0.431 88 D N -0.944 119.447 120.400 -0.016 0.000 2.133 88 D HA -0.286 4.358 4.640 0.005 0.000 0.195 88 D C 2.029 178.395 176.300 0.110 0.000 0.997 88 D CA 1.750 55.787 54.000 0.060 0.000 0.840 88 D CB -0.463 40.358 40.800 0.036 0.000 0.947 88 D HN 0.443 nan 8.370 nan 0.000 0.452 89 F N 0.949 120.883 119.950 -0.026 0.000 2.126 89 F HA -0.168 4.362 4.527 0.005 0.000 0.299 89 F C 2.266 178.061 175.800 -0.009 0.000 1.096 89 F CA 1.295 59.283 58.000 -0.019 0.000 1.255 89 F CB -0.334 38.641 39.000 -0.042 0.000 0.997 89 F HN -0.142 nan 8.300 nan 0.000 0.479 90 M N -1.356 118.148 119.600 -0.161 0.000 2.202 90 M HA -0.253 4.230 4.480 0.005 0.000 0.262 90 M C 1.521 177.573 176.300 -0.413 0.000 1.063 90 M CA 1.823 56.911 55.300 -0.353 0.000 1.097 90 M CB -0.557 31.934 32.600 -0.182 0.000 1.382 90 M HN 0.233 nan 8.290 nan 0.000 0.413 91 Y N -1.129 119.049 120.300 -0.203 0.000 2.458 91 Y HA 0.020 4.571 4.550 0.002 0.000 0.254 91 Y C 2.362 178.172 175.900 -0.150 0.000 1.120 91 Y CA 1.053 59.068 58.100 -0.141 0.000 1.282 91 Y CB 0.381 38.801 38.460 -0.066 0.000 1.109 91 Y HN 0.308 nan 8.280 nan 0.000 0.526 92 T N -6.883 107.636 114.554 -0.058 0.000 2.986 92 T HA 0.176 4.529 4.350 0.005 0.000 0.264 92 T C 0.933 175.566 174.700 -0.111 0.000 0.964 92 T CA 0.519 62.591 62.100 -0.047 0.000 0.895 92 T CB -0.032 68.844 68.868 0.013 0.000 1.163 92 T HN -0.041 nan 8.240 nan 0.000 0.517 93 S N 0.764 116.290 115.700 -0.289 0.000 3.261 93 S HA -0.151 4.323 4.470 0.005 0.000 0.287 93 S C 0.081 174.744 174.600 0.104 0.000 1.281 93 S CA 0.624 58.656 58.200 -0.280 0.000 1.053 93 S CB -1.255 61.856 63.200 -0.148 0.000 1.251 93 S HN 0.779 nan 8.310 nan 0.000 0.659 94 R N 0.173 120.782 120.500 0.181 0.000 2.437 94 R HA 0.632 4.975 4.340 0.005 0.000 0.310 94 R C -0.827 175.651 176.300 0.298 0.000 0.955 94 R CA -0.759 55.467 56.100 0.208 0.000 0.851 94 R CB 1.417 31.778 30.300 0.101 0.000 1.161 94 R HN 0.147 nan 8.270 nan 0.000 0.446 95 L N 3.355 124.696 121.223 0.197 0.000 2.294 95 L HA 0.304 4.647 4.340 0.005 0.000 0.283 95 L C -0.405 176.459 176.870 -0.010 0.000 1.015 95 L CA -0.550 54.318 54.840 0.045 0.000 0.831 95 L CB 1.135 43.090 42.059 -0.172 0.000 1.217 95 L HN 0.450 nan 8.230 nan 0.000 0.420 96 N N 5.480 124.174 118.700 -0.011 0.000 2.605 96 N HA 0.107 4.850 4.740 0.005 0.000 0.282 96 N C -1.115 174.337 175.510 -0.096 0.000 1.206 96 N CA 0.326 53.358 53.050 -0.029 0.000 1.074 96 N CB -0.363 38.116 38.487 -0.013 0.000 1.434 96 N HN 0.653 nan 8.380 nan 0.000 0.506 97 L N 2.669 123.802 121.223 -0.151 0.000 2.289 97 L HA 0.517 4.860 4.340 0.005 0.000 0.285 97 L C 0.488 177.162 176.870 -0.326 0.000 1.049 97 L CA -0.564 54.072 54.840 -0.340 0.000 0.804 97 L CB 1.030 42.745 42.059 -0.573 0.000 1.195 97 L HN 0.389 nan 8.230 nan 0.000 0.428 98 R N 0.579 120.875 120.500 -0.341 0.000 2.764 98 R HA 0.160 4.504 4.340 0.005 0.000 0.270 98 R C -0.047 176.239 176.300 -0.022 0.000 1.014 98 R CA -0.762 55.301 56.100 -0.061 0.000 0.904 98 R CB 1.516 31.819 30.300 0.006 0.000 1.236 98 R HN 0.570 nan 8.270 nan 0.000 0.466 99 E N -0.069 120.255 120.200 0.206 0.000 2.515 99 E HA -0.030 4.323 4.350 0.005 0.000 0.201 99 E C 1.089 177.736 176.600 0.079 0.000 1.071 99 E CA 1.217 57.734 56.400 0.196 0.000 0.880 99 E CB -0.095 29.718 29.700 0.189 0.000 0.828 99 E HN 0.780 nan 8.360 nan 0.000 0.540 100 G N 0.874 109.698 108.800 0.039 0.000 2.719 100 G HA2 -0.113 3.850 3.960 0.005 0.000 0.211 100 G HA3 -0.113 3.850 3.960 0.005 0.000 0.211 100 G C 1.102 175.998 174.900 -0.006 0.000 1.140 100 G CA 0.319 45.430 45.100 0.019 0.000 0.790 100 G HN 0.464 nan 8.290 nan 0.000 0.529 101 N N -0.544 118.132 118.700 -0.040 0.000 2.143 101 N HA 0.121 4.864 4.740 0.005 0.000 0.222 101 N C 1.542 176.991 175.510 -0.101 0.000 1.264 101 N CA -0.441 52.573 53.050 -0.059 0.000 0.897 101 N CB -0.029 38.421 38.487 -0.061 0.000 1.092 101 N HN 0.051 nan 8.380 nan 0.000 0.516 102 I N 0.839 121.323 120.570 -0.143 0.000 2.194 102 I HA -0.194 3.979 4.170 0.005 0.000 0.246 102 I C 1.309 177.367 176.117 -0.099 0.000 1.093 102 I CA 1.474 62.654 61.300 -0.200 0.000 1.355 102 I CB -0.259 37.614 38.000 -0.212 0.000 1.046 102 I HN 0.152 nan 8.210 nan 0.000 0.413 103 M N 0.447 120.020 119.600 -0.044 0.000 2.123 103 M HA -0.070 4.413 4.480 0.005 0.000 0.263 103 M C 2.479 178.765 176.300 -0.023 0.000 1.069 103 M CA 1.779 57.066 55.300 -0.020 0.000 1.133 103 M CB -1.830 30.768 32.600 -0.002 0.000 1.356 103 M HN 0.307 nan 8.290 nan 0.000 0.415 104 A N -0.040 122.766 122.820 -0.023 0.000 1.883 104 A HA -0.099 4.224 4.320 0.005 0.000 0.217 104 A C 2.451 180.023 177.584 -0.019 0.000 1.186 104 A CA 2.025 54.054 52.037 -0.013 0.000 0.624 104 A CB -1.065 17.932 19.000 -0.004 0.000 0.822 104 A HN 0.287 nan 8.150 nan 0.000 0.444 105 V N -0.314 119.570 119.914 -0.052 0.000 2.343 105 V HA -0.313 3.810 4.120 0.005 0.000 0.247 105 V C 2.596 178.652 176.094 -0.063 0.000 1.051 105 V CA 2.294 64.552 62.300 -0.070 0.000 1.036 105 V CB -0.694 31.051 31.823 -0.130 0.000 0.654 105 V HN 0.695 nan 8.190 nan 0.000 0.451 106 M N -0.021 119.538 119.600 -0.067 0.000 2.108 106 M HA -0.183 4.300 4.480 0.005 0.000 0.261 106 M C 2.096 178.388 176.300 -0.012 0.000 1.066 106 M CA 2.259 57.530 55.300 -0.048 0.000 1.107 106 M CB -0.242 32.335 32.600 -0.039 0.000 1.356 106 M HN 0.357 nan 8.290 nan 0.000 0.406 107 A N -0.675 122.145 122.820 -0.001 0.000 1.897 107 A HA -0.106 4.217 4.320 0.005 0.000 0.215 107 A C 2.016 179.638 177.584 0.063 0.000 1.181 107 A CA 1.989 54.039 52.037 0.022 0.000 0.620 107 A CB -1.133 17.871 19.000 0.006 0.000 0.821 107 A HN 0.557 nan 8.150 nan 0.000 0.443 108 T N 0.545 115.140 114.554 0.068 0.000 2.788 108 T HA -0.027 4.326 4.350 0.005 0.000 0.268 108 T C 2.181 176.961 174.700 0.134 0.000 1.044 108 T CA 1.476 63.663 62.100 0.144 0.000 1.139 108 T CB -0.417 68.531 68.868 0.133 0.000 0.867 108 T HN 0.572 nan 8.240 nan 0.000 0.454 109 A N 1.671 124.519 122.820 0.048 0.000 1.902 109 A HA -0.061 4.262 4.320 0.005 0.000 0.217 109 A C 2.347 179.944 177.584 0.021 0.000 1.181 109 A CA 1.533 53.579 52.037 0.014 0.000 0.623 109 A CB -0.707 18.264 19.000 -0.049 0.000 0.818 109 A HN 0.470 nan 8.150 nan 0.000 0.443 110 M N -2.117 117.502 119.600 0.032 0.000 2.065 110 M HA -0.179 4.304 4.480 0.005 0.000 0.259 110 M C 2.303 178.643 176.300 0.066 0.000 1.069 110 M CA 2.252 57.574 55.300 0.035 0.000 1.110 110 M CB -0.767 31.858 32.600 0.041 0.000 1.328 110 M HN 0.559 nan 8.290 nan 0.000 0.405 111 Y N 1.567 121.850 120.300 -0.029 0.000 2.102 111 Y HA -0.228 4.325 4.550 0.005 0.000 0.280 111 Y C 1.884 177.744 175.900 -0.067 0.000 1.178 111 Y CA 1.732 59.806 58.100 -0.044 0.000 1.146 111 Y CB -0.499 37.940 38.460 -0.035 0.000 0.968 111 Y HN 0.120 nan 8.280 nan 0.000 0.504 112 L N 0.398 121.514 121.223 -0.179 0.000 2.552 112 L HA -0.087 4.256 4.340 0.005 0.000 0.227 112 L C 0.461 177.232 176.870 -0.165 0.000 1.146 112 L CA 0.840 55.511 54.840 -0.281 0.000 0.858 112 L CB -0.563 41.468 42.059 -0.046 0.000 0.969 112 L HN 0.307 nan 8.230 nan 0.000 0.451 113 Q N -0.296 119.443 119.800 -0.103 0.000 2.460 113 Q HA -0.205 4.139 4.340 0.005 0.000 0.311 113 Q C -0.223 175.759 176.000 -0.031 0.000 1.396 113 Q CA 0.573 56.337 55.803 -0.066 0.000 0.838 113 Q CB -1.694 26.996 28.738 -0.080 0.000 1.140 113 Q HN 0.485 nan 8.270 nan 0.000 0.415 114 M N 0.516 120.108 119.600 -0.013 0.000 2.495 114 M HA 0.127 4.610 4.480 0.005 0.000 0.346 114 M C 1.043 177.322 176.300 -0.036 0.000 1.251 114 M CA -0.324 54.983 55.300 0.012 0.000 1.249 114 M CB 0.855 33.486 32.600 0.052 0.000 1.229 114 M HN 0.064 nan 8.290 nan 0.000 0.450 115 E N 1.104 121.246 120.200 -0.096 0.000 2.110 115 E HA -0.163 4.190 4.350 0.005 0.000 0.193 115 E C 1.247 177.763 176.600 -0.141 0.000 0.988 115 E CA 1.979 58.291 56.400 -0.147 0.000 0.804 115 E CB 0.022 29.587 29.700 -0.226 0.000 0.745 115 E HN 0.693 nan 8.360 nan 0.000 0.458 116 H N -1.193 117.881 119.070 0.008 0.000 2.321 116 H HA -0.058 4.503 4.556 0.008 0.000 0.300 116 H C 2.139 177.441 175.328 -0.044 0.000 1.087 116 H CA 1.553 57.606 56.048 0.008 0.000 1.319 116 H CB 0.017 29.812 29.762 0.056 0.000 1.379 116 H HN -0.018 nan 8.280 nan 0.000 0.501 117 V N 0.330 120.243 119.914 -0.002 0.000 2.282 117 V HA -0.287 3.836 4.120 0.005 0.000 0.249 117 V C 2.429 178.461 176.094 -0.104 0.000 1.057 117 V CA 1.745 63.943 62.300 -0.171 0.000 1.032 117 V CB -0.629 31.009 31.823 -0.309 0.000 0.645 117 V HN 0.276 nan 8.190 nan 0.000 0.447 118 V N 0.298 120.173 119.914 -0.065 0.000 2.324 118 V HA -0.329 3.794 4.120 0.005 0.000 0.250 118 V C 2.307 178.391 176.094 -0.018 0.000 1.060 118 V CA 2.403 64.677 62.300 -0.042 0.000 1.042 118 V CB -0.779 31.023 31.823 -0.035 0.000 0.650 118 V HN 0.588 nan 8.190 nan 0.000 0.450 119 D N -0.320 120.079 120.400 -0.003 0.000 2.097 119 D HA -0.131 4.513 4.640 0.005 0.000 0.195 119 D C 2.301 178.619 176.300 0.030 0.000 0.989 119 D CA 1.906 55.919 54.000 0.020 0.000 0.827 119 D CB -0.484 40.343 40.800 0.045 0.000 0.966 119 D HN 0.413 nan 8.370 nan 0.000 0.456 120 T N 0.333 114.901 114.554 0.024 0.000 2.746 120 T HA -0.147 4.206 4.350 0.005 0.000 0.267 120 T C 2.268 177.003 174.700 0.058 0.000 1.039 120 T CA 0.899 63.019 62.100 0.033 0.000 1.142 120 T CB -0.558 68.306 68.868 -0.006 0.000 0.866 120 T HN 0.219 nan 8.240 nan 0.000 0.444 121 C N 1.364 120.667 119.300 0.005 0.000 2.413 121 C HA -0.076 4.387 4.460 0.005 0.000 0.276 121 C C 2.867 177.910 174.990 0.088 0.000 1.248 121 C CA 0.667 59.691 59.018 0.010 0.000 1.742 121 C CB -1.002 26.708 27.740 -0.051 0.000 2.017 121 C HN 0.551 nan 8.230 nan 0.000 0.481 122 R N 0.696 121.230 120.500 0.057 0.000 2.120 122 R HA -0.115 4.228 4.340 0.005 0.000 0.234 122 R C 2.171 178.515 176.300 0.073 0.000 1.123 122 R CA 1.176 57.312 56.100 0.059 0.000 0.975 122 R CB -0.202 30.118 30.300 0.033 0.000 0.866 122 R HN 0.625 nan 8.270 nan 0.000 0.446 123 K N -0.393 120.057 120.400 0.083 0.000 2.167 123 K HA -0.070 4.254 4.320 0.005 0.000 0.203 123 K C 1.786 178.436 176.600 0.082 0.000 1.052 123 K CA 0.803 57.130 56.287 0.067 0.000 0.956 123 K CB -0.082 32.455 32.500 0.061 0.000 0.735 123 K HN 0.100 nan 8.250 nan 0.000 0.451 124 F N 1.956 121.899 119.950 -0.011 0.000 2.146 124 F HA -0.140 4.389 4.527 0.003 0.000 0.298 124 F C 1.907 177.702 175.800 -0.009 0.000 1.096 124 F CA 1.192 59.186 58.000 -0.011 0.000 1.275 124 F CB -0.014 38.976 39.000 -0.018 0.000 1.008 124 F HN -0.148 nan 8.300 nan 0.000 0.480 125 I N 0.522 121.236 120.570 0.241 0.000 2.179 125 I HA -0.313 3.861 4.170 0.005 0.000 0.242 125 I C 2.480 178.607 176.117 0.018 0.000 1.088 125 I CA 1.628 63.008 61.300 0.133 0.000 1.357 125 I CB -0.556 37.516 38.000 0.120 0.000 1.051 125 I HN 0.067 nan 8.210 nan 0.000 0.409 126 K N 1.135 121.544 120.400 0.014 0.000 2.211 126 K HA -0.202 4.121 4.320 0.005 0.000 0.204 126 K C 2.012 178.580 176.600 -0.053 0.000 1.047 126 K CA 1.502 57.781 56.287 -0.012 0.000 0.935 126 K CB -0.045 32.455 32.500 0.001 0.000 0.728 126 K HN 0.355 nan 8.250 nan 0.000 0.452 127 A N 0.440 123.198 122.820 -0.103 0.000 1.975 127 A HA 0.009 4.332 4.320 0.005 0.000 0.215 127 A C 1.214 178.689 177.584 -0.182 0.000 1.170 127 A CA 0.895 52.844 52.037 -0.147 0.000 0.656 127 A CB -0.140 18.741 19.000 -0.197 0.000 0.821 127 A HN 0.463 nan 8.150 nan 0.000 0.449 128 S N 0.000 115.565 115.700 -0.226 0.000 2.498 128 S HA 0.000 4.473 4.470 0.005 0.000 0.327 128 S CA 0.000 58.090 58.200 -0.184 0.000 1.107 128 S CB 0.000 63.036 63.200 -0.273 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517