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 3h87_1_B DATA FIRST_RESID 17 DATA SEQUENCE TDQRWLIDKS ALVRLTDSPD MEIWSNRIER GLVHITGVTR LEVGFSAECG DATA SEQUENCE EIARREFREP PLSAMPVEYL TPRIEDRALE VQTLLADRGH HRGPSIPDLL DATA SEQUENCE IAATAELSGL TVLHVDKDFD AIAALTGQKT ERLTHRPP 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.686 174.700 -0.023 0.000 1.109 17 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 17 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 18 D N 0.263 120.631 120.400 -0.052 0.000 2.363 18 D HA 0.101 4.741 4.640 0.000 0.000 0.220 18 D C 0.768 176.982 176.300 -0.144 0.000 0.994 18 D CA 0.525 54.482 54.000 -0.073 0.000 0.890 18 D CB 0.106 40.866 40.800 -0.068 0.000 0.906 18 D HN 0.583 nan 8.370 nan 0.000 0.530 19 Q N 0.843 120.510 119.800 -0.222 0.000 2.332 19 Q HA 0.247 4.587 4.340 0.000 0.000 0.263 19 Q C -0.411 175.210 176.000 -0.632 0.000 0.979 19 Q CA 0.069 55.580 55.803 -0.487 0.000 0.885 19 Q CB 0.654 29.004 28.738 -0.646 0.000 1.218 19 Q HN -0.035 nan 8.270 nan 0.000 0.405 20 R N 2.693 122.794 120.500 -0.666 0.000 2.795 20 R HA 0.515 4.855 4.340 0.000 0.000 0.275 20 R C -1.097 174.892 176.300 -0.519 0.000 0.981 20 R CA -0.707 55.138 56.100 -0.426 0.000 0.917 20 R CB 1.687 31.828 30.300 -0.264 0.000 1.202 20 R HN 0.605 nan 8.270 nan 0.000 0.469 21 W N 1.980 123.259 121.300 -0.036 0.000 2.799 21 W HA 0.455 5.115 4.660 0.000 0.000 0.349 21 W C -0.930 175.541 176.519 -0.080 0.000 1.100 21 W CA -0.895 56.433 57.345 -0.028 0.000 1.174 21 W CB 1.849 31.346 29.460 0.061 0.000 1.427 21 W HN 0.188 nan 8.180 nan 0.000 0.547 22 L N 3.379 124.680 121.223 0.130 0.000 2.319 22 L HA 0.512 4.852 4.340 0.000 0.000 0.281 22 L C -0.686 176.197 176.870 0.022 0.000 1.005 22 L CA -0.562 54.314 54.840 0.058 0.000 0.828 22 L CB 1.061 43.115 42.059 -0.007 0.000 1.227 22 L HN 0.341 nan 8.230 nan 0.000 0.415 23 I N 4.073 124.650 120.570 0.012 0.000 2.352 23 I HA 0.219 4.389 4.170 0.000 0.000 0.290 23 I C -0.165 175.922 176.117 -0.050 0.000 1.036 23 I CA -0.264 60.996 61.300 -0.066 0.000 1.336 23 I CB 0.891 38.829 38.000 -0.103 0.000 1.407 23 I HN 0.709 nan 8.210 nan 0.000 0.497 24 D N 5.346 125.703 120.400 -0.071 0.000 2.329 24 D HA 0.085 4.725 4.640 0.000 0.000 0.246 24 D C 1.215 177.527 176.300 0.020 0.000 1.111 24 D CA -0.310 53.693 54.000 0.005 0.000 0.941 24 D CB 1.178 42.005 40.800 0.046 0.000 1.169 24 D HN 0.561 nan 8.370 nan 0.000 0.441 25 K N 0.256 120.691 120.400 0.057 0.000 2.160 25 K HA -0.218 4.102 4.320 0.000 0.000 0.206 25 K C 1.624 178.242 176.600 0.031 0.000 1.047 25 K CA 1.787 58.099 56.287 0.041 0.000 0.930 25 K CB -0.399 32.132 32.500 0.052 0.000 0.720 25 K HN 0.331 nan 8.250 nan 0.000 0.450 26 S N 0.823 116.562 115.700 0.065 0.000 2.402 26 S HA -0.012 4.458 4.470 0.000 0.000 0.229 26 S C 2.277 176.878 174.600 0.001 0.000 1.021 26 S CA 0.590 58.826 58.200 0.059 0.000 0.974 26 S CB -0.218 63.062 63.200 0.133 0.000 0.800 26 S HN 0.474 nan 8.310 nan 0.000 0.484 27 A N 1.386 124.178 122.820 -0.047 0.000 1.943 27 A HA 0.346 4.666 4.320 0.000 0.000 0.213 27 A C 2.096 179.591 177.584 -0.148 0.000 1.181 27 A CA 0.787 52.734 52.037 -0.149 0.000 0.653 27 A CB -0.744 18.093 19.000 -0.271 0.000 0.833 27 A HN 0.446 nan 8.150 nan 0.000 0.451 28 L N -0.186 120.974 121.223 -0.106 0.000 2.043 28 L HA -0.119 4.221 4.340 0.000 0.000 0.212 28 L C 2.278 179.110 176.870 -0.063 0.000 1.075 28 L CA 2.066 56.854 54.840 -0.086 0.000 0.752 28 L CB -0.372 41.661 42.059 -0.045 0.000 0.891 28 L HN 0.180 nan 8.230 nan 0.000 0.432 29 V N -0.710 119.180 119.914 -0.041 0.000 3.217 29 V HA -0.097 4.023 4.120 0.000 0.000 0.264 29 V C 2.200 178.276 176.094 -0.030 0.000 1.135 29 V CA 1.202 63.486 62.300 -0.027 0.000 1.142 29 V CB -0.574 31.244 31.823 -0.008 0.000 0.754 29 V HN 0.520 nan 8.190 nan 0.000 0.484 30 R N -1.217 119.256 120.500 -0.046 0.000 2.397 30 R HA 0.308 4.648 4.340 0.000 0.000 0.241 30 R C 1.838 178.107 176.300 -0.051 0.000 0.914 30 R CA -0.053 56.024 56.100 -0.038 0.000 1.071 30 R CB 0.149 30.428 30.300 -0.034 0.000 1.116 30 R HN 0.395 nan 8.270 nan 0.000 0.524 31 L N 0.037 121.214 121.223 -0.077 0.000 2.013 31 L HA -0.234 4.106 4.340 0.000 0.000 0.212 31 L C 2.474 179.337 176.870 -0.012 0.000 1.073 31 L CA 1.720 56.518 54.840 -0.071 0.000 0.753 31 L CB -0.610 41.401 42.059 -0.080 0.000 0.890 31 L HN 0.170 nan 8.230 nan 0.000 0.432 32 T N -1.345 113.203 114.554 -0.010 0.000 2.962 32 T HA -0.147 4.203 4.350 0.000 0.000 0.270 32 T C 1.133 175.838 174.700 0.008 0.000 1.088 32 T CA 1.276 63.378 62.100 0.002 0.000 1.127 32 T CB -0.178 68.688 68.868 -0.003 0.000 0.883 32 T HN 0.261 nan 8.240 nan 0.000 0.493 33 D N 0.944 121.348 120.400 0.008 0.000 2.340 33 D HA 0.213 4.853 4.640 0.000 0.000 0.217 33 D C 0.320 176.636 176.300 0.027 0.000 1.081 33 D CA 0.090 54.100 54.000 0.017 0.000 0.842 33 D CB 0.235 41.046 40.800 0.018 0.000 0.934 33 D HN 0.271 nan 8.370 nan 0.000 0.511 34 S N 0.882 116.599 115.700 0.029 0.000 2.562 34 S HA 0.253 4.723 4.470 0.000 0.000 0.275 34 S C -1.682 172.939 174.600 0.036 0.000 1.281 34 S CA -1.502 56.722 58.200 0.041 0.000 1.045 34 S CB 1.544 64.785 63.200 0.069 0.000 0.962 34 S HN -0.203 nan 8.310 nan 0.000 0.503 35 P HA 0.013 nan 4.420 nan 0.000 0.225 35 P C 0.003 177.307 177.300 0.006 0.000 1.148 35 P CA 0.891 63.991 63.100 0.001 0.000 0.779 35 P CB 0.056 31.740 31.700 -0.026 0.000 0.780 36 D N -1.467 118.960 120.400 0.044 0.000 2.358 36 D HA 0.043 4.683 4.640 0.000 0.000 0.224 36 D C 1.592 177.958 176.300 0.109 0.000 1.123 36 D CA -0.094 53.925 54.000 0.031 0.000 0.833 36 D CB -0.299 40.532 40.800 0.052 0.000 0.946 36 D HN 0.033 nan 8.370 nan 0.000 0.505 37 M N 0.803 120.467 119.600 0.107 0.000 2.088 37 M HA -0.237 4.243 4.480 0.000 0.000 0.256 37 M C 1.842 178.185 176.300 0.071 0.000 1.071 37 M CA 1.809 57.176 55.300 0.112 0.000 1.097 37 M CB -0.319 32.313 32.600 0.054 0.000 1.315 37 M HN 0.032 nan 8.290 nan 0.000 0.406 38 E N -0.196 120.008 120.200 0.007 0.000 2.106 38 E HA -0.159 4.191 4.350 0.000 0.000 0.192 38 E C 2.094 178.652 176.600 -0.069 0.000 0.984 38 E CA 1.300 57.687 56.400 -0.021 0.000 0.806 38 E CB -0.179 29.503 29.700 -0.031 0.000 0.750 38 E HN 0.673 nan 8.360 nan 0.000 0.458 39 I N -0.202 120.278 120.570 -0.151 0.000 2.208 39 I HA -0.277 3.893 4.170 0.000 0.000 0.245 39 I C 1.898 177.793 176.117 -0.370 0.000 1.097 39 I CA 1.363 62.479 61.300 -0.307 0.000 1.363 39 I CB -0.329 37.390 38.000 -0.468 0.000 1.051 39 I HN 0.309 nan 8.210 nan 0.000 0.413 40 W N 0.841 122.054 121.300 -0.144 0.000 2.388 40 W HA -0.212 4.448 4.660 0.000 0.000 0.294 40 W C 3.094 179.543 176.519 -0.117 0.000 1.212 40 W CA 1.276 58.513 57.345 -0.180 0.000 1.271 40 W CB -0.535 28.812 29.460 -0.188 0.000 1.126 40 W HN 0.192 nan 8.180 nan 0.000 0.535 41 S N 0.397 116.164 115.700 0.111 0.000 2.374 41 S HA -0.282 4.188 4.470 0.000 0.000 0.227 41 S C 1.381 176.000 174.600 0.032 0.000 1.037 41 S CA 1.816 60.053 58.200 0.061 0.000 1.024 41 S CB -1.115 62.105 63.200 0.034 0.000 0.861 41 S HN 0.467 nan 8.310 nan 0.000 0.456 42 N N 1.241 119.935 118.700 -0.011 0.000 2.142 42 N HA 0.015 4.755 4.740 0.000 0.000 0.186 42 N C 2.191 177.697 175.510 -0.005 0.000 1.023 42 N CA 1.080 54.117 53.050 -0.022 0.000 0.852 42 N CB -0.154 38.297 38.487 -0.059 0.000 0.998 42 N HN 0.425 nan 8.380 nan 0.000 0.424 43 R N 0.804 121.287 120.500 -0.028 0.000 2.096 43 R HA -0.007 4.333 4.340 0.000 0.000 0.235 43 R C 2.136 178.506 176.300 0.117 0.000 1.127 43 R CA 0.905 57.022 56.100 0.028 0.000 0.968 43 R CB -0.284 29.965 30.300 -0.084 0.000 0.861 43 R HN 0.260 nan 8.270 nan 0.000 0.440 44 I N 0.658 121.301 120.570 0.121 0.000 2.179 44 I HA -0.283 3.887 4.170 0.000 0.000 0.242 44 I C 2.577 178.743 176.117 0.082 0.000 1.088 44 I CA 1.391 62.760 61.300 0.115 0.000 1.357 44 I CB -0.324 37.733 38.000 0.094 0.000 1.051 44 I HN 0.263 nan 8.210 nan 0.000 0.409 45 E N 1.357 121.592 120.200 0.059 0.000 2.130 45 E HA -0.242 4.108 4.350 0.000 0.000 0.196 45 E C 2.136 178.765 176.600 0.048 0.000 0.998 45 E CA 1.236 57.662 56.400 0.043 0.000 0.806 45 E CB 0.046 29.763 29.700 0.029 0.000 0.738 45 E HN 0.384 nan 8.360 nan 0.000 0.459 46 R N -0.991 119.546 120.500 0.061 0.000 2.323 46 R HA 0.037 4.377 4.340 0.000 0.000 0.198 46 R C 1.106 177.459 176.300 0.089 0.000 0.988 46 R CA 0.550 56.690 56.100 0.067 0.000 1.041 46 R CB 0.280 30.623 30.300 0.071 0.000 0.926 46 R HN 0.369 nan 8.270 nan 0.000 0.476 47 G N 0.935 109.795 108.800 0.099 0.000 2.136 47 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 47 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 47 G C 0.529 175.546 174.900 0.195 0.000 0.989 47 G CA -0.074 45.087 45.100 0.103 0.000 0.682 47 G HN 0.308 nan 8.290 nan 0.000 0.522 48 L N -0.491 120.890 121.223 0.262 0.000 2.567 48 L HA 0.288 4.628 4.340 0.000 0.000 0.225 48 L C 0.580 177.767 176.870 0.529 0.000 1.119 48 L CA 0.226 55.299 54.840 0.389 0.000 0.871 48 L CB 0.514 42.842 42.059 0.448 0.000 1.036 48 L HN 0.137 nan 8.230 nan 0.000 0.459 49 V N -0.153 120.027 119.914 0.443 0.000 2.349 49 V HA 0.281 4.401 4.120 0.000 0.000 0.284 49 V C -0.133 176.173 176.094 0.354 0.000 1.014 49 V CA -0.674 61.865 62.300 0.399 0.000 0.826 49 V CB 0.934 32.905 31.823 0.247 0.000 1.009 49 V HN 0.179 nan 8.190 nan 0.000 0.431 50 H N 4.178 123.315 119.070 0.111 0.000 2.495 50 H HA 0.688 5.244 4.556 0.000 0.000 0.350 50 H C -0.713 174.626 175.328 0.019 0.000 1.202 50 H CA -0.705 55.371 56.048 0.047 0.000 1.322 50 H CB 2.829 32.609 29.762 0.031 0.000 1.544 50 H HN 0.480 nan 8.280 nan 0.000 0.565 51 I N 1.059 121.688 120.570 0.098 0.000 2.722 51 I HA 0.131 4.301 4.170 0.000 0.000 0.295 51 I C -0.040 176.061 176.117 -0.027 0.000 1.161 51 I CA -0.548 60.772 61.300 0.033 0.000 1.032 51 I CB 2.230 40.247 38.000 0.027 0.000 1.244 51 I HN 0.705 nan 8.210 nan 0.000 0.421 52 T N 2.223 116.762 114.554 -0.024 0.000 2.899 52 T HA 0.326 4.676 4.350 0.000 0.000 0.284 52 T C 1.207 175.847 174.700 -0.099 0.000 1.004 52 T CA 0.020 62.079 62.100 -0.068 0.000 1.043 52 T CB 1.547 70.407 68.868 -0.013 0.000 1.013 52 T HN 0.772 nan 8.240 nan 0.000 0.518 53 G N 0.469 109.175 108.800 -0.158 0.000 2.442 53 G HA2 -0.155 3.805 3.960 0.000 0.000 0.219 53 G HA3 -0.155 3.805 3.960 0.000 0.000 0.219 53 G C 1.397 176.307 174.900 0.017 0.000 1.141 53 G CA 0.798 45.858 45.100 -0.066 0.000 0.763 53 G HN 0.644 nan 8.290 nan 0.000 0.554 54 V N 0.995 120.926 119.914 0.028 0.000 2.343 54 V HA -0.185 3.935 4.120 0.000 0.000 0.247 54 V C 3.157 179.279 176.094 0.048 0.000 1.051 54 V CA 2.364 64.688 62.300 0.039 0.000 1.036 54 V CB -0.891 30.953 31.823 0.035 0.000 0.654 54 V HN 0.401 nan 8.190 nan 0.000 0.451 55 T N -0.479 114.103 114.554 0.046 0.000 2.833 55 T HA -0.177 4.173 4.350 0.000 0.000 0.269 55 T C 2.033 176.797 174.700 0.107 0.000 1.054 55 T CA 1.300 63.439 62.100 0.065 0.000 1.135 55 T CB -0.229 68.671 68.868 0.054 0.000 0.869 55 T HN 0.432 nan 8.240 nan 0.000 0.466 56 R N 0.505 121.073 120.500 0.112 0.000 2.081 56 R HA 0.063 4.403 4.340 0.000 0.000 0.235 56 R C 2.381 178.827 176.300 0.244 0.000 1.131 56 R CA 1.020 57.248 56.100 0.213 0.000 0.960 56 R CB -0.542 29.782 30.300 0.041 0.000 0.856 56 R HN 0.331 nan 8.270 nan 0.000 0.436 57 L N 0.737 122.044 121.223 0.141 0.000 2.083 57 L HA -0.190 4.150 4.340 0.000 0.000 0.209 57 L C 2.174 179.153 176.870 0.182 0.000 1.083 57 L CA 1.426 56.357 54.840 0.152 0.000 0.752 57 L CB -0.288 41.829 42.059 0.097 0.000 0.899 57 L HN 0.248 nan 8.230 nan 0.000 0.433 58 E N -0.643 119.638 120.200 0.136 0.000 2.072 58 E HA -0.187 4.163 4.350 0.000 0.000 0.191 58 E C 2.290 178.992 176.600 0.170 0.000 0.985 58 E CA 1.255 57.730 56.400 0.125 0.000 0.801 58 E CB -0.120 29.619 29.700 0.065 0.000 0.750 58 E HN 0.253 nan 8.360 nan 0.000 0.452 59 V N 1.090 121.102 119.914 0.162 0.000 2.282 59 V HA -0.257 3.863 4.120 0.000 0.000 0.249 59 V C 2.372 178.538 176.094 0.120 0.000 1.057 59 V CA 2.140 64.508 62.300 0.112 0.000 1.032 59 V CB -1.039 30.837 31.823 0.089 0.000 0.645 59 V HN 0.441 nan 8.190 nan 0.000 0.447 60 G N -1.452 107.495 108.800 0.244 0.000 2.418 60 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 60 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 60 G C 1.574 176.573 174.900 0.165 0.000 1.158 60 G CA 0.865 46.099 45.100 0.222 0.000 0.771 60 G HN 0.475 nan 8.290 nan 0.000 0.545 61 F N 2.542 122.532 119.950 0.067 0.000 2.134 61 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 61 F C 3.058 178.872 175.800 0.024 0.000 1.097 61 F CA 1.985 60.010 58.000 0.042 0.000 1.264 61 F CB -0.046 38.977 39.000 0.038 0.000 1.001 61 F HN 0.266 nan 8.300 nan 0.000 0.479 62 S N 0.497 116.320 115.700 0.206 0.000 2.428 62 S HA 0.119 4.589 4.470 0.000 0.000 0.230 62 S C 1.257 175.859 174.600 0.004 0.000 1.014 62 S CA 0.154 58.417 58.200 0.106 0.000 0.957 62 S CB -1.089 62.171 63.200 0.099 0.000 0.784 62 S HN 0.365 nan 8.310 nan 0.000 0.499 63 A N 1.833 124.644 122.820 -0.016 0.000 2.498 63 A HA 0.288 4.608 4.320 0.000 0.000 0.239 63 A C 1.243 178.789 177.584 -0.063 0.000 1.068 63 A CA -0.283 51.725 52.037 -0.048 0.000 0.766 63 A CB 0.170 19.134 19.000 -0.059 0.000 1.003 63 A HN 0.352 nan 8.150 nan 0.000 0.497 64 E N 0.031 120.197 120.200 -0.056 0.000 2.216 64 E HA -0.008 4.342 4.350 0.000 0.000 0.192 64 E C -0.004 176.562 176.600 -0.057 0.000 0.988 64 E CA 0.821 57.186 56.400 -0.059 0.000 0.834 64 E CB -0.128 29.545 29.700 -0.044 0.000 0.772 64 E HN 0.672 nan 8.360 nan 0.000 0.479 65 C N -1.572 117.700 119.300 -0.046 0.000 3.173 65 C HA 0.496 4.956 4.460 0.000 0.000 0.310 65 C C 1.788 176.766 174.990 -0.020 0.000 1.306 65 C CA -0.606 58.392 59.018 -0.033 0.000 1.426 65 C CB 1.380 29.105 27.740 -0.026 0.000 1.800 65 C HN 0.356 nan 8.230 nan 0.000 0.470 66 G N 0.239 109.036 108.800 -0.005 0.000 2.422 66 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 66 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 66 G C 1.226 176.140 174.900 0.022 0.000 1.146 66 G CA 0.873 45.984 45.100 0.019 0.000 0.769 66 G HN 0.824 nan 8.290 nan 0.000 0.547 67 E N 0.370 120.575 120.200 0.008 0.000 2.150 67 E HA -0.035 4.315 4.350 0.000 0.000 0.193 67 E C 2.557 179.152 176.600 -0.008 0.000 0.985 67 E CA 0.382 56.786 56.400 0.007 0.000 0.814 67 E CB -0.102 29.599 29.700 0.002 0.000 0.752 67 E HN 0.527 nan 8.360 nan 0.000 0.466 68 I N 0.980 121.536 120.570 -0.025 0.000 2.252 68 I HA -0.239 3.931 4.170 0.000 0.000 0.245 68 I C 2.511 178.575 176.117 -0.089 0.000 1.102 68 I CA 0.984 62.254 61.300 -0.050 0.000 1.385 68 I CB -0.327 37.642 38.000 -0.052 0.000 1.064 68 I HN -0.010 nan 8.210 nan 0.000 0.414 69 A N 1.046 123.818 122.820 -0.080 0.000 1.865 69 A HA -0.229 4.091 4.320 0.000 0.000 0.217 69 A C 2.399 179.927 177.584 -0.095 0.000 1.191 69 A CA 1.638 53.585 52.037 -0.150 0.000 0.623 69 A CB -0.651 18.362 19.000 0.023 0.000 0.826 69 A HN 0.305 nan 8.150 nan 0.000 0.444 70 R N -1.034 119.509 120.500 0.072 0.000 2.091 70 R HA -0.167 4.173 4.340 0.000 0.000 0.238 70 R C 2.548 178.891 176.300 0.071 0.000 1.136 70 R CA 1.608 57.794 56.100 0.143 0.000 0.959 70 R CB -0.385 29.975 30.300 0.101 0.000 0.856 70 R HN 0.599 nan 8.270 nan 0.000 0.437 71 R N 0.996 121.496 120.500 -0.000 0.000 2.083 71 R HA -0.159 4.181 4.340 0.000 0.000 0.237 71 R C 1.844 178.112 176.300 -0.053 0.000 1.137 71 R CA 1.550 57.639 56.100 -0.018 0.000 0.951 71 R CB 0.001 30.283 30.300 -0.031 0.000 0.851 71 R HN 0.135 nan 8.270 nan 0.000 0.434 72 E N 0.105 120.212 120.200 -0.155 0.000 2.085 72 E HA -0.188 4.162 4.350 0.000 0.000 0.194 72 E C 1.852 178.352 176.600 -0.168 0.000 0.994 72 E CA 1.201 57.468 56.400 -0.222 0.000 0.801 72 E CB -0.317 29.155 29.700 -0.381 0.000 0.743 72 E HN 0.347 nan 8.360 nan 0.000 0.453 73 F N 1.043 120.999 119.950 0.010 0.000 2.407 73 F HA -0.055 4.472 4.527 0.000 0.000 0.299 73 F C 2.302 178.108 175.800 0.010 0.000 1.097 73 F CA 0.915 58.921 58.000 0.011 0.000 1.422 73 F CB -0.330 38.680 39.000 0.017 0.000 1.067 73 F HN 0.077 nan 8.300 nan 0.000 0.539 74 R N -0.241 120.352 120.500 0.155 0.000 2.317 74 R HA 0.127 4.467 4.340 0.000 0.000 0.208 74 R C -0.057 176.278 176.300 0.058 0.000 0.914 74 R CA 0.350 56.508 56.100 0.097 0.000 1.060 74 R CB -0.057 30.290 30.300 0.077 0.000 1.015 74 R HN 0.050 nan 8.270 nan 0.000 0.498 75 E N 1.920 122.145 120.200 0.042 0.000 2.263 75 E HA 0.397 4.747 4.350 0.000 0.000 0.264 75 E C -2.626 173.987 176.600 0.022 0.000 0.923 75 E CA -2.759 53.655 56.400 0.022 0.000 0.802 75 E CB 1.778 31.479 29.700 0.002 0.000 1.228 75 E HN -0.025 nan 8.360 nan 0.000 0.417 76 P HA 0.088 nan 4.420 nan 0.000 0.271 76 P C -1.788 175.516 177.300 0.007 0.000 1.218 76 P CA -0.838 62.273 63.100 0.017 0.000 0.780 76 P CB 0.314 32.024 31.700 0.016 0.000 0.901 77 P HA 0.059 nan 4.420 nan 0.000 0.230 77 P C 1.584 178.902 177.300 0.030 0.000 1.168 77 P CA 0.761 63.873 63.100 0.019 0.000 0.793 77 P CB 0.265 31.974 31.700 0.015 0.000 0.851 78 L N 0.895 122.138 121.223 0.034 0.000 2.083 78 L HA -0.132 4.208 4.340 0.000 0.000 0.209 78 L C 2.721 179.641 176.870 0.082 0.000 1.083 78 L CA 1.958 56.841 54.840 0.071 0.000 0.752 78 L CB -1.095 41.030 42.059 0.111 0.000 0.899 78 L HN 0.107 nan 8.230 nan 0.000 0.433 79 S N -0.049 115.694 115.700 0.072 0.000 2.474 79 S HA -0.078 4.392 4.470 0.000 0.000 0.235 79 S C 1.836 176.458 174.600 0.037 0.000 0.997 79 S CA 0.735 58.973 58.200 0.063 0.000 0.949 79 S CB -0.234 62.999 63.200 0.056 0.000 0.766 79 S HN 0.349 nan 8.310 nan 0.000 0.517 80 A N 0.548 123.388 122.820 0.033 0.000 2.275 80 A HA 0.516 4.836 4.320 0.000 0.000 0.212 80 A C 0.841 178.435 177.584 0.017 0.000 1.201 80 A CA -0.224 51.828 52.037 0.025 0.000 0.843 80 A CB -0.356 18.663 19.000 0.033 0.000 0.873 80 A HN 0.581 nan 8.150 nan 0.000 0.492 81 M N 1.528 121.136 119.600 0.014 0.000 2.080 81 M HA 0.282 4.762 4.480 0.000 0.000 0.350 81 M C -2.635 173.619 176.300 -0.078 0.000 1.173 81 M CA -1.948 53.350 55.300 -0.003 0.000 1.052 81 M CB 1.191 33.809 32.600 0.029 0.000 1.577 81 M HN -0.105 nan 8.290 nan 0.000 0.455 82 P HA 0.025 nan 4.420 nan 0.000 0.262 82 P C -0.807 176.348 177.300 -0.242 0.000 1.182 82 P CA -0.132 62.781 63.100 -0.311 0.000 0.761 82 P CB 0.357 31.639 31.700 -0.696 0.000 0.795 83 V N 4.483 124.278 119.914 -0.198 0.000 2.432 83 V HA 0.142 4.262 4.120 0.000 0.000 0.275 83 V C 0.596 176.511 176.094 -0.299 0.000 1.043 83 V CA -0.113 62.019 62.300 -0.281 0.000 0.925 83 V CB 0.829 32.405 31.823 -0.412 0.000 0.985 83 V HN 0.450 nan 8.190 nan 0.000 0.466 84 E N 4.155 124.206 120.200 -0.249 0.000 2.092 84 E HA 0.353 4.703 4.350 0.000 0.000 0.271 84 E C -1.195 175.284 176.600 -0.201 0.000 0.919 84 E CA -0.354 55.974 56.400 -0.121 0.000 0.760 84 E CB 1.421 31.130 29.700 0.015 0.000 1.106 84 E HN 0.554 nan 8.360 nan 0.000 0.408 85 Y N 1.157 121.473 120.300 0.026 0.000 2.307 85 Y HA 0.237 4.787 4.550 0.000 0.000 0.324 85 Y C 1.125 177.035 175.900 0.017 0.000 1.238 85 Y CA -0.506 57.603 58.100 0.015 0.000 1.280 85 Y CB 0.697 39.160 38.460 0.004 0.000 1.248 85 Y HN 0.325 nan 8.280 nan 0.000 0.508 86 L N 1.544 122.880 121.223 0.189 0.000 2.476 86 L HA 0.308 4.648 4.340 0.000 0.000 0.264 86 L C 0.569 177.489 176.870 0.085 0.000 1.224 86 L CA -0.028 54.874 54.840 0.104 0.000 0.821 86 L CB 0.436 42.542 42.059 0.077 0.000 1.101 86 L HN 0.816 nan 8.230 nan 0.000 0.488 87 T N -2.643 111.944 114.554 0.055 0.000 2.901 87 T HA 0.432 4.782 4.350 0.000 0.000 0.293 87 T C -2.312 172.403 174.700 0.025 0.000 1.084 87 T CA -1.749 60.373 62.100 0.037 0.000 1.008 87 T CB 1.960 70.848 68.868 0.034 0.000 1.170 87 T HN 0.216 nan 8.240 nan 0.000 0.509 88 P HA 0.039 nan 4.420 nan 0.000 0.217 88 P C 1.568 178.874 177.300 0.010 0.000 1.150 88 P CA 0.621 63.727 63.100 0.011 0.000 0.832 88 P CB 0.101 31.805 31.700 0.006 0.000 0.787 89 R N -0.100 120.406 120.500 0.010 0.000 2.092 89 R HA -0.034 4.306 4.340 0.000 0.000 0.231 89 R C 2.105 178.411 176.300 0.010 0.000 1.119 89 R CA 1.238 57.343 56.100 0.008 0.000 0.970 89 R CB -1.276 29.029 30.300 0.008 0.000 0.864 89 R HN 0.131 nan 8.270 nan 0.000 0.440 90 I N 0.299 120.878 120.570 0.015 0.000 2.202 90 I HA -0.240 3.930 4.170 0.000 0.000 0.242 90 I C 2.012 178.137 176.117 0.013 0.000 1.091 90 I CA 1.549 62.859 61.300 0.016 0.000 1.368 90 I CB -0.325 37.690 38.000 0.025 0.000 1.058 90 I HN 0.284 nan 8.210 nan 0.000 0.410 91 E N 0.752 120.960 120.200 0.014 0.000 2.085 91 E HA -0.241 4.109 4.350 0.000 0.000 0.194 91 E C 1.708 178.310 176.600 0.003 0.000 0.994 91 E CA 1.426 57.831 56.400 0.009 0.000 0.801 91 E CB -0.138 29.568 29.700 0.010 0.000 0.743 91 E HN 0.467 nan 8.360 nan 0.000 0.453 92 D N 0.206 120.608 120.400 0.003 0.000 2.144 92 D HA -0.140 4.500 4.640 0.000 0.000 0.199 92 D C 1.972 178.270 176.300 -0.003 0.000 0.984 92 D CA 0.819 54.819 54.000 -0.001 0.000 0.834 92 D CB -0.148 40.652 40.800 0.000 0.000 0.955 92 D HN -0.055 nan 8.370 nan 0.000 0.465 93 R N 1.306 121.805 120.500 -0.000 0.000 2.081 93 R HA -0.025 4.315 4.340 0.000 0.000 0.235 93 R C 1.965 178.261 176.300 -0.006 0.000 1.131 93 R CA 1.708 57.807 56.100 -0.002 0.000 0.960 93 R CB -0.881 29.420 30.300 0.001 0.000 0.856 93 R HN 0.075 nan 8.270 nan 0.000 0.436 94 A N 0.419 123.237 122.820 -0.004 0.000 1.908 94 A HA -0.160 4.160 4.320 0.000 0.000 0.218 94 A C 2.102 179.674 177.584 -0.020 0.000 1.181 94 A CA 1.654 53.685 52.037 -0.010 0.000 0.627 94 A CB -0.739 18.258 19.000 -0.006 0.000 0.818 94 A HN 0.371 nan 8.150 nan 0.000 0.445 95 L N -0.141 121.072 121.223 -0.016 0.000 2.056 95 L HA -0.112 4.228 4.340 0.000 0.000 0.207 95 L C 2.325 179.184 176.870 -0.019 0.000 1.078 95 L CA 2.513 57.341 54.840 -0.019 0.000 0.749 95 L CB -0.533 41.517 42.059 -0.014 0.000 0.901 95 L HN 0.611 nan 8.230 nan 0.000 0.433 96 E N -0.913 119.278 120.200 -0.015 0.000 2.058 96 E HA -0.209 4.141 4.350 0.000 0.000 0.194 96 E C 2.086 178.674 176.600 -0.020 0.000 0.997 96 E CA 1.872 58.264 56.400 -0.014 0.000 0.801 96 E CB -0.049 29.645 29.700 -0.010 0.000 0.746 96 E HN 0.373 nan 8.360 nan 0.000 0.450 97 V N 1.295 121.194 119.914 -0.025 0.000 2.332 97 V HA -0.299 3.821 4.120 0.000 0.000 0.248 97 V C 2.630 178.692 176.094 -0.053 0.000 1.055 97 V CA 2.264 64.541 62.300 -0.038 0.000 1.038 97 V CB -0.707 31.092 31.823 -0.039 0.000 0.651 97 V HN 0.407 nan 8.190 nan 0.000 0.450 98 Q N -0.289 119.480 119.800 -0.051 0.000 2.112 98 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 98 Q C 2.218 178.194 176.000 -0.040 0.000 0.987 98 Q CA 2.482 58.251 55.803 -0.057 0.000 0.858 98 Q CB -0.183 28.525 28.738 -0.050 0.000 0.905 98 Q HN 0.703 nan 8.270 nan 0.000 0.420 99 T N 1.165 115.703 114.554 -0.027 0.000 2.812 99 T HA -0.065 4.285 4.350 0.000 0.000 0.264 99 T C 1.833 176.530 174.700 -0.005 0.000 1.042 99 T CA 0.958 63.050 62.100 -0.014 0.000 1.140 99 T CB -0.133 68.728 68.868 -0.011 0.000 0.870 99 T HN 0.233 nan 8.240 nan 0.000 0.445 100 L N 0.453 121.669 121.223 -0.010 0.000 2.083 100 L HA -0.017 4.323 4.340 0.000 0.000 0.209 100 L C 2.432 179.307 176.870 0.008 0.000 1.083 100 L CA 1.058 55.897 54.840 -0.002 0.000 0.752 100 L CB -0.570 41.483 42.059 -0.010 0.000 0.899 100 L HN 0.253 nan 8.230 nan 0.000 0.433 101 L N -0.579 120.632 121.223 -0.020 0.000 2.141 101 L HA -0.159 4.181 4.340 0.000 0.000 0.209 101 L C 2.832 179.766 176.870 0.106 0.000 1.094 101 L CA 0.957 55.791 54.840 -0.011 0.000 0.763 101 L CB -0.684 41.249 42.059 -0.210 0.000 0.908 101 L HN 0.232 nan 8.230 nan 0.000 0.437 102 A N -0.259 122.596 122.820 0.058 0.000 1.972 102 A HA -0.213 4.107 4.320 0.000 0.000 0.219 102 A C 1.857 179.483 177.584 0.070 0.000 1.169 102 A CA 1.776 53.855 52.037 0.071 0.000 0.635 102 A CB -0.403 18.613 19.000 0.027 0.000 0.810 102 A HN 0.330 nan 8.150 nan 0.000 0.446 103 D N -0.444 119.988 120.400 0.053 0.000 2.219 103 D HA -0.065 4.575 4.640 0.000 0.000 0.205 103 D C 1.562 177.894 176.300 0.053 0.000 0.970 103 D CA 0.906 54.931 54.000 0.043 0.000 0.851 103 D CB -0.174 40.644 40.800 0.030 0.000 0.943 103 D HN 0.431 nan 8.370 nan 0.000 0.488 104 R N -0.673 119.877 120.500 0.085 0.000 2.426 104 R HA 0.300 4.640 4.340 0.000 0.000 0.263 104 R C 0.994 177.338 176.300 0.072 0.000 0.961 104 R CA 0.340 56.495 56.100 0.091 0.000 1.086 104 R CB 0.578 30.957 30.300 0.132 0.000 1.186 104 R HN 0.085 nan 8.270 nan 0.000 0.537 105 G N 0.465 109.302 108.800 0.060 0.000 2.157 105 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 105 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 105 G C -0.139 174.739 174.900 -0.038 0.000 0.979 105 G CA -0.373 44.727 45.100 0.000 0.000 0.650 105 G HN 0.449 nan 8.290 nan 0.000 0.529 106 H N 0.418 119.509 119.070 0.035 0.000 2.764 106 H HA 0.343 4.899 4.556 0.000 0.000 0.341 106 H C -0.232 175.144 175.328 0.079 0.000 1.072 106 H CA 0.408 56.479 56.048 0.038 0.000 1.444 106 H CB 0.764 30.525 29.762 -0.002 0.000 1.458 106 H HN 0.339 nan 8.280 nan 0.000 0.572 107 H N 3.776 122.878 119.070 0.054 0.000 2.689 107 H HA 0.078 4.634 4.556 0.000 0.000 0.346 107 H C -0.076 175.263 175.328 0.018 0.000 1.037 107 H CA -0.699 55.362 56.048 0.022 0.000 1.234 107 H CB 0.601 30.359 29.762 -0.007 0.000 1.572 107 H HN 0.626 nan 8.280 nan 0.000 0.524 108 R N 1.638 122.029 120.500 -0.182 0.000 3.416 108 R HA -0.168 4.172 4.340 0.000 0.000 0.263 108 R C 0.095 176.379 176.300 -0.026 0.000 1.053 108 R CA 0.958 57.003 56.100 -0.091 0.000 0.705 108 R CB -2.226 28.067 30.300 -0.012 0.000 1.124 108 R HN 0.973 nan 8.270 nan 0.000 0.444 109 G N -1.954 106.832 108.800 -0.023 0.000 2.316 109 G HA2 0.421 4.381 3.960 0.000 0.000 0.296 109 G HA3 0.421 4.381 3.960 0.000 0.000 0.296 109 G C -3.021 171.859 174.900 -0.033 0.000 1.399 109 G CA -0.954 44.128 45.100 -0.029 0.000 0.833 109 G HN -0.042 nan 8.290 nan 0.000 0.565 110 P HA 0.296 nan 4.420 nan 0.000 0.271 110 P C 0.666 177.886 177.300 -0.133 0.000 1.238 110 P CA -0.037 62.971 63.100 -0.152 0.000 0.794 110 P CB 0.441 31.997 31.700 -0.240 0.000 0.959 111 S N -0.116 115.497 115.700 -0.145 0.000 2.593 111 S HA 0.140 4.610 4.470 0.000 0.000 0.269 111 S C 1.381 175.920 174.600 -0.101 0.000 1.334 111 S CA -0.395 57.739 58.200 -0.110 0.000 1.015 111 S CB -0.208 62.930 63.200 -0.104 0.000 0.912 111 S HN 0.297 nan 8.310 nan 0.000 0.541 112 I N 1.738 122.262 120.570 -0.075 0.000 2.163 112 I HA -0.103 4.067 4.170 0.000 0.000 0.243 112 I C -0.420 175.671 176.117 -0.042 0.000 1.085 112 I CA 1.101 62.367 61.300 -0.057 0.000 1.347 112 I CB -1.433 36.538 38.000 -0.048 0.000 1.044 112 I HN 0.587 nan 8.210 nan 0.000 0.408 113 P HA -0.146 nan 4.420 nan 0.000 0.217 113 P C 0.837 178.148 177.300 0.017 0.000 1.150 113 P CA 1.600 64.697 63.100 -0.006 0.000 0.832 113 P CB -0.105 31.592 31.700 -0.006 0.000 0.787 114 D N -0.062 120.306 120.400 -0.052 0.000 2.117 114 D HA -0.101 4.539 4.640 0.000 0.000 0.197 114 D C 2.176 178.461 176.300 -0.026 0.000 0.987 114 D CA 0.929 54.852 54.000 -0.127 0.000 0.829 114 D CB -0.905 39.598 40.800 -0.496 0.000 0.961 114 D HN 0.160 nan 8.370 nan 0.000 0.460 115 L N -0.010 121.176 121.223 -0.063 0.000 2.046 115 L HA -0.140 4.200 4.340 0.000 0.000 0.208 115 L C 2.470 179.353 176.870 0.021 0.000 1.077 115 L CA 0.707 55.530 54.840 -0.028 0.000 0.747 115 L CB -0.318 41.710 42.059 -0.051 0.000 0.896 115 L HN 0.064 nan 8.230 nan 0.000 0.432 116 L N -1.031 120.207 121.223 0.025 0.000 2.056 116 L HA -0.202 4.138 4.340 0.000 0.000 0.207 116 L C 2.490 179.396 176.870 0.061 0.000 1.078 116 L CA 0.881 55.742 54.840 0.036 0.000 0.749 116 L CB -0.301 41.774 42.059 0.027 0.000 0.901 116 L HN 0.165 nan 8.230 nan 0.000 0.433 117 I N 0.304 120.934 120.570 0.099 0.000 2.226 117 I HA -0.235 3.935 4.170 0.000 0.000 0.245 117 I C 2.707 178.890 176.117 0.110 0.000 1.100 117 I CA 1.573 62.940 61.300 0.112 0.000 1.374 117 I CB -0.850 37.252 38.000 0.169 0.000 1.057 117 I HN 0.124 nan 8.210 nan 0.000 0.413 118 A N 0.086 123.022 122.820 0.193 0.000 1.898 118 A HA -0.091 4.229 4.320 0.000 0.000 0.216 118 A C 2.497 180.120 177.584 0.064 0.000 1.181 118 A CA 1.814 53.942 52.037 0.151 0.000 0.620 118 A CB -1.064 18.070 19.000 0.224 0.000 0.819 118 A HN 0.394 nan 8.150 nan 0.000 0.442 119 A N -1.076 121.774 122.820 0.050 0.000 1.930 119 A HA -0.033 4.287 4.320 0.000 0.000 0.217 119 A C 2.271 179.867 177.584 0.019 0.000 1.175 119 A CA 2.145 54.197 52.037 0.025 0.000 0.627 119 A CB -1.157 17.854 19.000 0.018 0.000 0.815 119 A HN 0.422 nan 8.150 nan 0.000 0.443 120 T N 0.438 115.007 114.554 0.025 0.000 2.684 120 T HA -0.072 4.278 4.350 0.000 0.000 0.267 120 T C 2.245 176.946 174.700 0.002 0.000 1.036 120 T CA 1.726 63.837 62.100 0.019 0.000 1.148 120 T CB -0.470 68.413 68.868 0.025 0.000 0.863 120 T HN 0.594 nan 8.240 nan 0.000 0.436 121 A N 1.198 124.014 122.820 -0.007 0.000 1.902 121 A HA -0.143 4.177 4.320 0.000 0.000 0.217 121 A C 2.222 179.784 177.584 -0.037 0.000 1.181 121 A CA 1.935 53.951 52.037 -0.036 0.000 0.623 121 A CB -0.630 18.340 19.000 -0.049 0.000 0.818 121 A HN 0.628 nan 8.150 nan 0.000 0.443 122 E N -0.143 120.047 120.200 -0.017 0.000 2.031 122 E HA -0.160 4.190 4.350 0.000 0.000 0.193 122 E C 1.794 178.383 176.600 -0.019 0.000 0.994 122 E CA 1.267 57.657 56.400 -0.017 0.000 0.800 122 E CB -0.188 29.510 29.700 -0.004 0.000 0.752 122 E HN 0.617 nan 8.360 nan 0.000 0.447 123 L N 0.245 121.462 121.223 -0.011 0.000 2.418 123 L HA 0.012 4.352 4.340 0.000 0.000 0.218 123 L C 1.983 178.846 176.870 -0.012 0.000 1.125 123 L CA 0.327 55.163 54.840 -0.008 0.000 0.835 123 L CB 0.175 42.235 42.059 0.001 0.000 0.953 123 L HN 0.058 nan 8.230 nan 0.000 0.454 124 S N -0.495 115.193 115.700 -0.020 0.000 2.535 124 S HA 0.191 4.661 4.470 0.000 0.000 0.214 124 S C 1.292 175.858 174.600 -0.058 0.000 0.980 124 S CA 0.556 58.740 58.200 -0.027 0.000 0.907 124 S CB 0.668 63.853 63.200 -0.024 0.000 0.790 124 S HN 0.562 nan 8.310 nan 0.000 0.510 125 G N 1.856 110.616 108.800 -0.067 0.000 2.256 125 G HA2 -0.221 3.739 3.960 0.000 0.000 0.272 125 G HA3 -0.221 3.739 3.960 0.000 0.000 0.272 125 G C -0.291 174.522 174.900 -0.144 0.000 1.076 125 G CA -0.041 45.005 45.100 -0.091 0.000 0.882 125 G HN 0.436 nan 8.290 nan 0.000 0.497 126 L N -0.204 120.929 121.223 -0.150 0.000 2.342 126 L HA 0.625 4.965 4.340 0.000 0.000 0.271 126 L C 0.570 177.336 176.870 -0.173 0.000 1.008 126 L CA -1.024 53.693 54.840 -0.205 0.000 0.818 126 L CB 2.077 44.014 42.059 -0.202 0.000 1.296 126 L HN 0.088 nan 8.230 nan 0.000 0.427 127 T N 1.632 116.045 114.554 -0.236 0.000 2.780 127 T HA 0.254 4.604 4.350 0.000 0.000 0.294 127 T C 0.098 174.793 174.700 -0.008 0.000 0.949 127 T CA -0.409 61.603 62.100 -0.147 0.000 1.074 127 T CB 1.085 69.787 68.868 -0.278 0.000 0.910 127 T HN 0.197 nan 8.240 nan 0.000 0.501 128 V N 5.200 125.095 119.914 -0.032 0.000 2.479 128 V HA 0.138 4.258 4.120 0.000 0.000 0.281 128 V C 0.224 176.325 176.094 0.013 0.000 1.031 128 V CA -0.477 61.761 62.300 -0.103 0.000 1.038 128 V CB 0.483 32.082 31.823 -0.373 0.000 0.981 128 V HN 0.599 nan 8.190 nan 0.000 0.478 129 L N 7.531 128.743 121.223 -0.018 0.000 2.272 129 L HA 0.691 5.031 4.340 0.000 0.000 0.289 129 L C -0.323 176.434 176.870 -0.188 0.000 1.032 129 L CA 0.351 55.117 54.840 -0.124 0.000 0.810 129 L CB 0.666 42.532 42.059 -0.321 0.000 1.205 129 L HN 0.939 nan 8.230 nan 0.000 0.422 130 H N 2.311 121.256 119.070 -0.208 0.000 2.990 130 H HA 0.753 5.309 4.556 0.000 0.000 0.336 130 H C -1.642 173.666 175.328 -0.033 0.000 1.306 130 H CA -1.201 54.769 56.048 -0.130 0.000 1.118 130 H CB 1.345 31.011 29.762 -0.161 0.000 1.856 130 H HN 0.104 nan 8.280 nan 0.000 0.538 131 V N 1.674 121.649 119.914 0.101 0.000 2.405 131 V HA 0.300 4.420 4.120 0.000 0.000 0.253 131 V C -0.862 175.402 176.094 0.284 0.000 0.963 131 V CA -0.210 62.166 62.300 0.126 0.000 1.003 131 V CB 0.235 32.073 31.823 0.026 0.000 1.251 131 V HN 0.861 nan 8.190 nan 0.000 0.520 132 D N 2.104 122.834 120.400 0.551 0.000 2.613 132 D HA 0.197 4.837 4.640 0.000 0.000 0.230 132 D C 1.053 177.467 176.300 0.191 0.000 1.365 132 D CA -0.471 53.703 54.000 0.290 0.000 0.976 132 D CB 1.879 42.830 40.800 0.252 0.000 1.415 132 D HN 0.417 nan 8.370 nan 0.000 0.589 133 K N 1.976 122.440 120.400 0.106 0.000 2.360 133 K HA -0.137 4.183 4.320 0.000 0.000 0.201 133 K C 0.377 176.957 176.600 -0.034 0.000 1.046 133 K CA 0.969 57.292 56.287 0.061 0.000 0.940 133 K CB 0.200 32.732 32.500 0.054 0.000 0.748 133 K HN 0.093 nan 8.250 nan 0.000 0.465 134 D N 0.602 120.919 120.400 -0.138 0.000 2.309 134 D HA -0.089 4.551 4.640 0.000 0.000 0.212 134 D C 1.212 177.297 176.300 -0.359 0.000 0.968 134 D CA 0.741 54.592 54.000 -0.249 0.000 0.882 134 D CB -0.176 40.433 40.800 -0.319 0.000 0.918 134 D HN 0.258 nan 8.370 nan 0.000 0.503 135 F N 1.127 120.947 119.950 -0.216 0.000 2.293 135 F HA -0.072 4.455 4.527 0.000 0.000 0.300 135 F C 2.058 177.747 175.800 -0.185 0.000 1.086 135 F CA 0.656 58.491 58.000 -0.275 0.000 1.375 135 F CB -0.140 38.528 39.000 -0.553 0.000 1.045 135 F HN -0.105 nan 8.300 nan 0.000 0.516 136 D N 0.135 120.537 120.400 0.003 0.000 2.144 136 D HA -0.118 4.522 4.640 0.000 0.000 0.200 136 D C 2.391 178.696 176.300 0.008 0.000 0.978 136 D CA 1.326 55.344 54.000 0.031 0.000 0.833 136 D CB -0.503 40.330 40.800 0.055 0.000 0.961 136 D HN 0.251 nan 8.370 nan 0.000 0.470 137 A N 0.855 123.658 122.820 -0.028 0.000 1.902 137 A HA -0.129 4.191 4.320 0.000 0.000 0.217 137 A C 2.360 179.868 177.584 -0.126 0.000 1.181 137 A CA 0.854 52.856 52.037 -0.058 0.000 0.623 137 A CB -0.652 18.287 19.000 -0.101 0.000 0.818 137 A HN 0.172 nan 8.150 nan 0.000 0.443 138 I N -0.329 120.166 120.570 -0.126 0.000 2.202 138 I HA -0.232 3.938 4.170 0.000 0.000 0.242 138 I C 2.884 178.984 176.117 -0.029 0.000 1.091 138 I CA 1.041 62.286 61.300 -0.092 0.000 1.368 138 I CB -0.288 37.676 38.000 -0.059 0.000 1.058 138 I HN 0.332 nan 8.210 nan 0.000 0.410 139 A N 0.684 123.508 122.820 0.007 0.000 2.067 139 A HA -0.070 4.250 4.320 0.000 0.000 0.219 139 A C 2.486 180.078 177.584 0.014 0.000 1.158 139 A CA 1.461 53.510 52.037 0.020 0.000 0.661 139 A CB -0.655 18.369 19.000 0.040 0.000 0.801 139 A HN 0.431 nan 8.150 nan 0.000 0.452 140 A N -0.607 122.219 122.820 0.010 0.000 2.019 140 A HA -0.009 4.311 4.320 0.000 0.000 0.219 140 A C 1.965 179.556 177.584 0.010 0.000 1.164 140 A CA 1.472 53.520 52.037 0.018 0.000 0.644 140 A CB -0.273 18.747 19.000 0.033 0.000 0.805 140 A HN 0.406 nan 8.150 nan 0.000 0.449 141 L N -0.722 120.498 121.223 -0.006 0.000 2.221 141 L HA -0.027 4.313 4.340 0.000 0.000 0.202 141 L C 2.746 179.614 176.870 -0.004 0.000 1.074 141 L CA 2.274 57.109 54.840 -0.008 0.000 0.795 141 L CB -1.617 40.427 42.059 -0.026 0.000 0.960 141 L HN 0.639 nan 8.230 nan 0.000 0.458 142 T N -4.041 110.510 114.554 -0.004 0.000 3.057 142 T HA 0.148 4.498 4.350 0.000 0.000 0.254 142 T C 1.500 176.201 174.700 0.002 0.000 1.094 142 T CA 0.698 62.797 62.100 -0.001 0.000 1.088 142 T CB 0.325 69.193 68.868 0.000 0.000 0.934 142 T HN 0.385 nan 8.240 nan 0.000 0.497 143 G N 2.241 111.045 108.800 0.007 0.000 2.166 143 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 143 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 143 G C -0.003 174.902 174.900 0.008 0.000 0.986 143 G CA 0.512 45.617 45.100 0.009 0.000 0.683 143 G HN 1.099 nan 8.290 nan 0.000 0.527 144 Q N -0.313 119.492 119.800 0.008 0.000 2.443 144 Q HA 0.524 4.864 4.340 0.000 0.000 0.232 144 Q C 0.260 176.263 176.000 0.006 0.000 1.026 144 Q CA -0.328 55.476 55.803 0.001 0.000 0.924 144 Q CB 1.035 29.773 28.738 0.000 0.000 1.256 144 Q HN 0.282 nan 8.270 nan 0.000 0.519 145 K N 1.036 121.430 120.400 -0.009 0.000 2.322 145 K HA 0.170 4.490 4.320 0.000 0.000 0.283 145 K C -0.868 175.743 176.600 0.018 0.000 1.042 145 K CA 0.164 56.451 56.287 -0.001 0.000 0.958 145 K CB 0.740 33.218 32.500 -0.036 0.000 0.984 145 K HN 0.829 nan 8.250 nan 0.000 0.473 146 T N 0.217 114.813 114.554 0.070 0.000 2.903 146 T HA 0.415 4.765 4.350 0.000 0.000 0.299 146 T C -1.151 173.664 174.700 0.192 0.000 1.093 146 T CA -0.973 61.206 62.100 0.131 0.000 1.002 146 T CB 1.701 70.659 68.868 0.150 0.000 1.127 146 T HN 0.613 nan 8.240 nan 0.000 0.488 147 E N 0.749 121.081 120.200 0.220 0.000 2.274 147 E HA 0.392 4.742 4.350 0.000 0.000 0.269 147 E C -0.908 175.607 176.600 -0.142 0.000 0.891 147 E CA -0.748 55.741 56.400 0.149 0.000 0.784 147 E CB 1.818 31.709 29.700 0.319 0.000 1.225 147 E HN 0.677 nan 8.360 nan 0.000 0.412 148 R N 4.593 124.973 120.500 -0.201 0.000 2.265 148 R HA 0.229 4.569 4.340 0.000 0.000 0.314 148 R C -0.450 175.740 176.300 -0.184 0.000 1.053 148 R CA -0.636 55.210 56.100 -0.422 0.000 0.931 148 R CB 0.551 30.748 30.300 -0.172 0.000 1.024 148 R HN 0.509 nan 8.270 nan 0.000 0.457 149 L N 4.656 125.733 121.223 -0.244 0.000 2.499 149 L HA 0.052 4.392 4.340 0.000 0.000 0.273 149 L C 0.006 176.870 176.870 -0.010 0.000 1.195 149 L CA 0.712 55.469 54.840 -0.140 0.000 0.882 149 L CB 0.906 42.818 42.059 -0.245 0.000 1.133 149 L HN 0.798 nan 8.230 nan 0.000 0.483 150 T N 2.561 117.138 114.554 0.039 0.000 2.919 150 T HA 0.249 4.599 4.350 0.000 0.000 0.302 150 T C 0.073 174.775 174.700 0.005 0.000 1.031 150 T CA -0.413 61.680 62.100 -0.012 0.000 1.127 150 T CB 0.139 68.983 68.868 -0.041 0.000 0.952 150 T HN 0.726 nan 8.240 nan 0.000 0.540 151 H N 1.596 120.669 119.070 0.005 0.000 2.525 151 H HA 0.535 5.091 4.556 0.000 0.000 0.340 151 H C 0.010 175.343 175.328 0.008 0.000 1.168 151 H CA -1.236 54.813 56.048 0.002 0.000 1.247 151 H CB 0.895 30.657 29.762 0.001 0.000 1.568 151 H HN 0.636 nan 8.280 nan 0.000 0.536 152 R N 2.415 122.979 120.500 0.107 0.000 2.401 152 R HA 0.183 4.524 4.340 0.000 0.000 0.299 152 R C -2.219 174.149 176.300 0.113 0.000 1.064 152 R CA -1.222 54.911 56.100 0.054 0.000 1.000 152 R CB 0.114 30.443 30.300 0.049 0.000 0.973 152 R HN 0.524 nan 8.270 nan 0.000 0.438 153 P HA 0.104 nan 4.420 nan 0.000 0.267 153 P C -2.218 175.128 177.300 0.076 0.000 1.205 153 P CA -0.821 62.333 63.100 0.089 0.000 0.765 153 P CB 0.117 31.834 31.700 0.028 0.000 0.828 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.130 63.100 0.050 0.000 0.800 154 P CB 0.000 31.725 31.700 0.042 0.000 0.726