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 2pey_1_A DATA FIRST_RESID 51 DATA SEQUENCE RGCTVWLTGL SGAGKTTVSM ALEEYLVCHG IPCYTLDGDN IRQGLNKNLG DATA SEQUENCE FSPEDREENV RRIAEVAKLF ADAGLVCITS FISPYTQDRN NARQIHEGAS DATA SEQUENCE LPFFEVFVDA PLHVCEQRDV KGLYKKARAG EIKGFTGIDS EYEKPEAPEL DATA SEQUENCE VLKTDSCDVN DCVQQVVELL QERDIV 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 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R C 0.000 176.365 176.300 0.108 0.000 0.893 51 R CA 0.000 56.154 56.100 0.090 0.000 0.921 51 R CB 0.000 30.356 30.300 0.093 0.000 0.687 52 G N 0.565 109.428 108.800 0.105 0.000 2.503 52 G HA2 0.542 4.502 3.960 0.001 0.000 0.257 52 G HA3 0.542 4.502 3.960 0.001 0.000 0.257 52 G C 0.184 175.162 174.900 0.130 0.000 1.214 52 G CA 0.216 45.391 45.100 0.126 0.000 0.839 52 G HN 0.962 nan 8.290 nan 0.000 0.559 53 C N -1.613 117.774 119.300 0.145 0.000 3.306 53 C HA 0.842 5.303 4.460 0.001 0.000 0.335 53 C C -0.281 174.777 174.990 0.113 0.000 1.382 53 C CA -0.891 58.184 59.018 0.094 0.000 1.254 53 C CB 1.288 29.058 27.740 0.049 0.000 1.555 53 C HN 0.778 nan 8.230 nan 0.000 0.463 54 T N 1.554 116.109 114.554 0.002 0.000 2.792 54 T HA 0.581 4.931 4.350 0.001 0.000 0.280 54 T C -0.513 174.071 174.700 -0.193 0.000 0.990 54 T CA -0.245 61.844 62.100 -0.019 0.000 0.960 54 T CB 1.380 70.259 68.868 0.020 0.000 0.939 54 T HN 0.757 nan 8.240 nan 0.000 0.439 55 V N 4.668 124.558 119.914 -0.041 0.000 2.304 55 V HA 0.233 4.353 4.120 0.001 0.000 0.262 55 V C -0.338 175.714 176.094 -0.070 0.000 1.061 55 V CA -0.980 61.313 62.300 -0.011 0.000 0.872 55 V CB 0.364 32.223 31.823 0.059 0.000 1.077 55 V HN 0.801 nan 8.190 nan 0.000 0.480 56 W N 7.413 128.494 121.300 -0.365 0.000 2.367 56 W HA 0.459 5.120 4.660 0.002 0.000 0.329 56 W C -0.787 175.696 176.519 -0.060 0.000 1.066 56 W CA -0.839 56.358 57.345 -0.247 0.000 1.435 56 W CB 0.876 30.061 29.460 -0.458 0.000 1.296 56 W HN 0.428 nan 8.180 nan 0.000 0.401 57 L N 5.244 126.369 121.223 -0.164 0.000 2.395 57 L HA 0.421 4.762 4.340 0.001 0.000 0.269 57 L C 0.710 177.612 176.870 0.053 0.000 1.133 57 L CA 0.179 55.003 54.840 -0.026 0.000 0.812 57 L CB 1.176 43.177 42.059 -0.097 0.000 1.125 57 L HN 0.244 nan 8.230 nan 0.000 0.452 58 T N 0.924 115.625 114.554 0.245 0.000 2.982 58 T HA 0.760 5.110 4.350 0.001 0.000 0.321 58 T C -0.740 174.199 174.700 0.398 0.000 1.229 58 T CA 0.003 62.318 62.100 0.359 0.000 1.044 58 T CB 1.730 70.897 68.868 0.498 0.000 1.184 58 T HN 1.026 nan 8.240 nan 0.000 0.477 59 G N 2.639 111.590 108.800 0.253 0.000 2.340 59 G HA2 0.386 4.347 3.960 0.001 0.000 0.300 59 G HA3 0.386 4.347 3.960 0.001 0.000 0.300 59 G C -1.354 173.341 174.900 -0.341 0.000 1.488 59 G CA -0.937 44.127 45.100 -0.060 0.000 0.878 59 G HN 0.908 nan 8.290 nan 0.000 0.618 60 L N 0.660 121.580 121.223 -0.504 0.000 2.503 60 L HA 0.290 4.630 4.340 0.001 0.000 0.287 60 L C 1.624 178.434 176.870 -0.100 0.000 1.252 60 L CA 0.002 54.662 54.840 -0.300 0.000 0.835 60 L CB 0.533 42.496 42.059 -0.159 0.000 1.099 60 L HN 0.600 nan 8.230 nan 0.000 0.516 61 S N 0.856 116.528 115.700 -0.048 0.000 2.544 61 S HA 0.266 4.737 4.470 0.001 0.000 0.290 61 S C 1.006 175.716 174.600 0.183 0.000 1.276 61 S CA 0.409 58.624 58.200 0.025 0.000 1.075 61 S CB -0.125 63.043 63.200 -0.053 0.000 0.849 61 S HN 0.993 nan 8.310 nan 0.000 0.494 62 G N 3.195 112.052 108.800 0.095 0.000 2.148 62 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 62 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 62 G C 0.800 175.708 174.900 0.015 0.000 0.981 62 G CA 0.323 45.474 45.100 0.083 0.000 0.670 62 G HN 1.302 nan 8.290 nan 0.000 0.528 63 A N -0.716 122.091 122.820 -0.020 0.000 2.016 63 A HA 0.558 4.878 4.320 0.001 0.000 0.217 63 A C 2.365 179.905 177.584 -0.072 0.000 1.162 63 A CA 2.160 54.159 52.037 -0.063 0.000 0.662 63 A CB -0.131 18.815 19.000 -0.091 0.000 0.812 63 A HN 2.387 nan 8.150 nan 0.000 0.450 64 G N -1.217 107.545 108.800 -0.064 0.000 2.240 64 G HA2 -0.122 3.839 3.960 0.001 0.000 0.181 64 G HA3 -0.122 3.839 3.960 0.001 0.000 0.181 64 G C 0.739 175.591 174.900 -0.081 0.000 1.028 64 G CA 0.375 45.432 45.100 -0.070 0.000 0.760 64 G HN 0.354 nan 8.290 nan 0.000 0.508 65 K N 0.050 120.398 120.400 -0.088 0.000 2.009 65 K HA -0.066 4.255 4.320 0.001 0.000 0.210 65 K C 2.545 179.062 176.600 -0.138 0.000 1.049 65 K CA 1.965 58.184 56.287 -0.113 0.000 0.929 65 K CB -0.319 32.104 32.500 -0.129 0.000 0.714 65 K HN 0.261 nan 8.250 nan 0.000 0.440 66 T N 0.884 115.355 114.554 -0.140 0.000 2.708 66 T HA -0.135 4.215 4.350 0.001 0.000 0.266 66 T C 1.975 176.608 174.700 -0.112 0.000 1.037 66 T CA 1.930 63.944 62.100 -0.144 0.000 1.146 66 T CB -0.444 68.348 68.868 -0.126 0.000 0.865 66 T HN 0.311 nan 8.240 nan 0.000 0.435 67 T N 1.904 116.405 114.554 -0.089 0.000 2.652 67 T HA -0.094 4.257 4.350 0.001 0.000 0.267 67 T C 2.181 176.837 174.700 -0.073 0.000 1.039 67 T CA 1.115 63.172 62.100 -0.072 0.000 1.153 67 T CB -0.671 68.160 68.868 -0.061 0.000 0.863 67 T HN 0.143 nan 8.240 nan 0.000 0.428 68 V N 2.270 122.136 119.914 -0.080 0.000 2.295 68 V HA -0.198 3.923 4.120 0.001 0.000 0.246 68 V C 2.912 178.955 176.094 -0.084 0.000 1.049 68 V CA 2.079 64.332 62.300 -0.079 0.000 1.024 68 V CB -1.050 30.724 31.823 -0.081 0.000 0.648 68 V HN 0.700 nan 8.190 nan 0.000 0.447 69 S N -0.228 115.408 115.700 -0.105 0.000 2.370 69 S HA -0.290 4.181 4.470 0.001 0.000 0.226 69 S C 1.989 176.531 174.600 -0.097 0.000 1.033 69 S CA 2.102 60.231 58.200 -0.118 0.000 1.011 69 S CB -0.571 62.526 63.200 -0.171 0.000 0.852 69 S HN 0.509 nan 8.310 nan 0.000 0.457 70 M N 1.416 120.960 119.600 -0.093 0.000 2.132 70 M HA 0.070 4.550 4.480 0.001 0.000 0.263 70 M C 2.716 178.995 176.300 -0.035 0.000 1.065 70 M CA 1.480 56.738 55.300 -0.070 0.000 1.122 70 M CB -0.574 31.984 32.600 -0.070 0.000 1.365 70 M HN 0.567 nan 8.290 nan 0.000 0.411 71 A N -0.050 122.751 122.820 -0.031 0.000 1.968 71 A HA -0.104 4.216 4.320 0.001 0.000 0.217 71 A C 2.022 179.618 177.584 0.019 0.000 1.169 71 A CA 1.036 53.071 52.037 -0.004 0.000 0.638 71 A CB -0.626 18.363 19.000 -0.018 0.000 0.812 71 A HN 0.438 nan 8.150 nan 0.000 0.446 72 L N 0.115 121.331 121.223 -0.013 0.000 2.056 72 L HA -0.096 4.244 4.340 0.001 0.000 0.207 72 L C 2.212 179.115 176.870 0.054 0.000 1.078 72 L CA 2.597 57.438 54.840 0.000 0.000 0.749 72 L CB -0.595 41.438 42.059 -0.042 0.000 0.901 72 L HN 0.572 nan 8.230 nan 0.000 0.433 73 E N -0.466 119.744 120.200 0.016 0.000 2.077 73 E HA -0.262 4.088 4.350 0.001 0.000 0.193 73 E C 1.936 178.570 176.600 0.058 0.000 0.989 73 E CA 1.580 57.995 56.400 0.025 0.000 0.800 73 E CB -0.072 29.612 29.700 -0.026 0.000 0.746 73 E HN 0.673 nan 8.360 nan 0.000 0.452 74 E N -0.342 119.892 120.200 0.057 0.000 2.038 74 E HA -0.237 4.113 4.350 0.001 0.000 0.195 74 E C 1.973 178.642 176.600 0.115 0.000 1.000 74 E CA 1.404 57.846 56.400 0.069 0.000 0.803 74 E CB -0.381 29.353 29.700 0.057 0.000 0.750 74 E HN 0.385 nan 8.360 nan 0.000 0.448 75 Y N 1.618 121.935 120.300 0.028 0.000 2.114 75 Y HA -0.258 4.293 4.550 0.000 0.000 0.282 75 Y C 2.017 177.969 175.900 0.087 0.000 1.165 75 Y CA 1.535 59.660 58.100 0.041 0.000 1.148 75 Y CB -0.133 38.285 38.460 -0.070 0.000 0.972 75 Y HN -0.044 nan 8.280 nan 0.000 0.504 76 L N -1.292 120.055 121.223 0.207 0.000 2.056 76 L HA -0.207 4.133 4.340 0.001 0.000 0.207 76 L C 2.342 179.260 176.870 0.081 0.000 1.078 76 L CA 1.034 55.960 54.840 0.144 0.000 0.749 76 L CB -0.741 41.409 42.059 0.152 0.000 0.901 76 L HN 0.139 nan 8.230 nan 0.000 0.433 77 V N -0.700 119.255 119.914 0.069 0.000 2.295 77 V HA -0.312 3.809 4.120 0.001 0.000 0.246 77 V C 2.566 178.668 176.094 0.013 0.000 1.049 77 V CA 1.891 64.219 62.300 0.046 0.000 1.024 77 V CB -0.587 31.262 31.823 0.043 0.000 0.648 77 V HN 0.568 nan 8.190 nan 0.000 0.447 78 C N -0.372 118.926 119.300 -0.002 0.000 2.419 78 C HA -0.136 4.325 4.460 0.001 0.000 0.283 78 C C 2.138 176.996 174.990 -0.221 0.000 1.373 78 C CA 0.754 59.717 59.018 -0.091 0.000 1.781 78 C CB -1.543 26.139 27.740 -0.096 0.000 1.886 78 C HN 0.674 nan 8.230 nan 0.000 0.520 79 H N -0.324 118.610 119.070 -0.226 0.000 2.505 79 H HA 0.337 4.892 4.556 -0.002 0.000 0.289 79 H C 1.639 176.916 175.328 -0.086 0.000 1.052 79 H CA 0.505 56.432 56.048 -0.202 0.000 1.156 79 H CB -0.502 29.055 29.762 -0.341 0.000 1.507 79 H HN 0.400 nan 8.280 nan 0.000 0.548 80 G N 1.208 110.016 108.800 0.014 0.000 2.249 80 G HA2 -0.248 3.712 3.960 0.001 0.000 0.273 80 G HA3 -0.248 3.712 3.960 0.001 0.000 0.273 80 G C -0.208 174.723 174.900 0.051 0.000 1.036 80 G CA 0.067 45.180 45.100 0.022 0.000 0.824 80 G HN 0.279 nan 8.290 nan 0.000 0.504 81 I N 0.650 121.263 120.570 0.071 0.000 2.330 81 I HA 0.267 4.437 4.170 0.001 0.000 0.289 81 I C -2.013 174.157 176.117 0.089 0.000 1.001 81 I CA -2.642 58.710 61.300 0.086 0.000 1.193 81 I CB 1.252 39.315 38.000 0.105 0.000 1.345 81 I HN -0.148 nan 8.210 nan 0.000 0.461 82 P HA 0.123 nan 4.420 nan 0.000 0.264 82 P C -0.644 176.731 177.300 0.126 0.000 1.193 82 P CA 0.048 63.210 63.100 0.103 0.000 0.763 82 P CB 0.497 32.257 31.700 0.100 0.000 0.810 83 C N 2.270 121.654 119.300 0.139 0.000 3.311 83 C HA 0.813 5.274 4.460 0.001 0.000 0.325 83 C C -1.670 173.439 174.990 0.197 0.000 1.352 83 C CA -0.976 58.129 59.018 0.146 0.000 1.308 83 C CB 0.976 28.776 27.740 0.100 0.000 1.619 83 C HN 0.570 nan 8.230 nan 0.000 0.469 84 Y N -0.294 119.975 120.300 -0.051 0.000 2.519 84 Y HA 0.640 5.230 4.550 0.067 0.000 0.336 84 Y C -0.534 175.241 175.900 -0.207 0.000 1.089 84 Y CA -0.053 57.959 58.100 -0.147 0.000 1.025 84 Y CB 2.130 40.434 38.460 -0.260 0.000 1.318 84 Y HN 0.950 nan 8.280 nan 0.000 0.452 85 T N 6.344 120.443 114.554 -0.758 0.000 2.794 85 T HA 0.559 4.910 4.350 0.001 0.000 0.280 85 T C -0.694 173.606 174.700 -0.668 0.000 0.987 85 T CA -0.579 61.186 62.100 -0.558 0.000 0.993 85 T CB 0.555 69.180 68.868 -0.406 0.000 0.939 85 T HN 0.448 nan 8.240 nan 0.000 0.449 86 L N 4.670 125.675 121.223 -0.364 0.000 2.275 86 L HA 0.611 4.952 4.340 0.001 0.000 0.288 86 L C -0.154 176.572 176.870 -0.241 0.000 1.046 86 L CA -0.720 54.028 54.840 -0.154 0.000 0.805 86 L CB 0.852 42.963 42.059 0.087 0.000 1.193 86 L HN 0.763 nan 8.230 nan 0.000 0.426 87 D N 1.290 121.530 120.400 -0.267 0.000 2.664 87 D HA 0.263 4.904 4.640 0.001 0.000 0.292 87 D C 0.845 176.982 176.300 -0.272 0.000 1.214 87 D CA -0.300 53.311 54.000 -0.648 0.000 0.932 87 D CB 0.933 41.445 40.800 -0.480 0.000 1.420 87 D HN 0.319 nan 8.370 nan 0.000 0.471 88 G N -0.494 108.134 108.800 -0.286 0.000 2.469 88 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 88 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 88 G C 0.847 175.775 174.900 0.046 0.000 1.150 88 G CA 1.220 46.337 45.100 0.028 0.000 0.763 88 G HN 0.525 nan 8.290 nan 0.000 0.561 89 D N 1.044 121.431 120.400 -0.023 0.000 2.097 89 D HA -0.119 4.522 4.640 0.001 0.000 0.195 89 D C 2.398 178.714 176.300 0.027 0.000 0.989 89 D CA 1.518 55.517 54.000 -0.002 0.000 0.827 89 D CB -0.297 40.482 40.800 -0.034 0.000 0.966 89 D HN 0.512 nan 8.370 nan 0.000 0.456 90 N N 0.006 118.719 118.700 0.021 0.000 2.424 90 N HA -0.059 4.681 4.740 0.001 0.000 0.178 90 N C 1.331 176.908 175.510 0.112 0.000 1.060 90 N CA 0.428 53.519 53.050 0.067 0.000 0.901 90 N CB 0.055 38.583 38.487 0.068 0.000 0.979 90 N HN 0.165 nan 8.380 nan 0.000 0.451 91 I N 0.472 121.128 120.570 0.145 0.000 2.899 91 I HA 0.142 4.313 4.170 0.001 0.000 0.257 91 I C 1.944 178.131 176.117 0.117 0.000 1.115 91 I CA 0.378 61.778 61.300 0.165 0.000 1.451 91 I CB -0.458 37.706 38.000 0.273 0.000 1.251 91 I HN 0.086 nan 8.210 nan 0.000 0.456 92 R N 0.618 121.200 120.500 0.137 0.000 2.323 92 R HA -0.012 4.329 4.340 0.001 0.000 0.198 92 R C 1.275 177.617 176.300 0.069 0.000 0.988 92 R CA 0.525 56.679 56.100 0.090 0.000 1.041 92 R CB 0.161 30.535 30.300 0.123 0.000 0.926 92 R HN 0.505 nan 8.270 nan 0.000 0.476 93 Q N -1.631 118.211 119.800 0.071 0.000 2.189 93 Q HA 0.147 4.488 4.340 0.001 0.000 0.223 93 Q C 0.820 176.852 176.000 0.054 0.000 0.828 93 Q CA -0.042 55.796 55.803 0.058 0.000 0.967 93 Q CB 1.792 30.564 28.738 0.056 0.000 1.139 93 Q HN 0.298 nan 8.270 nan 0.000 0.497 94 G N 0.424 109.260 108.800 0.060 0.000 2.667 94 G HA2 0.022 3.982 3.960 0.001 0.000 0.209 94 G HA3 0.022 3.982 3.960 0.001 0.000 0.209 94 G C 0.688 175.618 174.900 0.050 0.000 1.963 94 G CA -0.228 44.907 45.100 0.058 0.000 0.728 94 G HN 0.129 nan 8.290 nan 0.000 0.807 95 L N 0.887 122.145 121.223 0.058 0.000 2.081 95 L HA 0.050 4.390 4.340 0.001 0.000 0.212 95 L C 1.080 177.963 176.870 0.022 0.000 1.080 95 L CA 1.695 56.561 54.840 0.044 0.000 0.754 95 L CB -0.329 41.764 42.059 0.058 0.000 0.893 95 L HN 0.205 nan 8.230 nan 0.000 0.433 96 N N -0.575 118.136 118.700 0.017 0.000 2.321 96 N HA 0.041 4.782 4.740 0.001 0.000 0.242 96 N C 1.082 176.586 175.510 -0.010 0.000 1.141 96 N CA 0.238 53.280 53.050 -0.013 0.000 0.864 96 N CB 0.071 38.531 38.487 -0.046 0.000 1.100 96 N HN 0.544 nan 8.380 nan 0.000 0.510 97 K N 0.112 120.519 120.400 0.012 0.000 2.283 97 K HA -0.062 4.258 4.320 0.001 0.000 0.202 97 K C 0.497 177.102 176.600 0.008 0.000 1.048 97 K CA 1.048 57.346 56.287 0.018 0.000 0.948 97 K CB -0.094 32.423 32.500 0.028 0.000 0.742 97 K HN 0.020 nan 8.250 nan 0.000 0.458 98 N N 1.523 120.222 118.700 -0.001 0.000 2.378 98 N HA 0.113 4.854 4.740 0.001 0.000 0.243 98 N C -0.755 174.743 175.510 -0.020 0.000 1.137 98 N CA -0.145 52.903 53.050 -0.003 0.000 0.862 98 N CB 0.080 38.567 38.487 0.001 0.000 1.116 98 N HN 0.205 nan 8.380 nan 0.000 0.499 99 L N -0.705 120.491 121.223 -0.045 0.000 2.408 99 L HA 0.663 5.004 4.340 0.001 0.000 0.268 99 L C 0.746 177.534 176.870 -0.137 0.000 0.986 99 L CA -1.077 53.711 54.840 -0.087 0.000 0.820 99 L CB 2.238 44.225 42.059 -0.119 0.000 1.303 99 L HN 0.145 nan 8.230 nan 0.000 0.411 100 G N 0.661 109.389 108.800 -0.121 0.000 3.075 100 G HA2 0.354 4.315 3.960 0.001 0.000 0.156 100 G HA3 0.354 4.315 3.960 0.001 0.000 0.156 100 G C -0.233 174.458 174.900 -0.349 0.000 1.403 100 G CA 0.069 45.111 45.100 -0.097 0.000 1.033 100 G HN 0.442 nan 8.290 nan 0.000 0.589 101 F N 0.770 120.752 119.950 0.054 0.000 2.825 101 F HA 0.278 4.806 4.527 0.001 0.000 0.322 101 F C 1.380 177.224 175.800 0.073 0.000 1.127 101 F CA -0.461 57.574 58.000 0.058 0.000 1.164 101 F CB 0.536 39.570 39.000 0.055 0.000 1.101 101 F HN 0.252 nan 8.300 nan 0.000 0.529 102 S N 0.295 116.099 115.700 0.174 0.000 2.573 102 S HA 0.098 4.569 4.470 0.001 0.000 0.277 102 S C -1.673 173.019 174.600 0.154 0.000 1.346 102 S CA -0.911 57.375 58.200 0.142 0.000 1.034 102 S CB 0.848 64.102 63.200 0.090 0.000 0.879 102 S HN -0.080 nan 8.310 nan 0.000 0.528 103 P HA -0.185 nan 4.420 nan 0.000 0.218 103 P C 1.247 178.630 177.300 0.139 0.000 1.154 103 P CA 1.587 64.814 63.100 0.212 0.000 0.872 103 P CB 0.022 31.753 31.700 0.051 0.000 0.790 104 E N -1.048 119.191 120.200 0.065 0.000 2.106 104 E HA -0.163 4.188 4.350 0.001 0.000 0.192 104 E C 1.497 178.115 176.600 0.031 0.000 0.984 104 E CA 1.050 57.470 56.400 0.033 0.000 0.806 104 E CB -0.398 29.310 29.700 0.014 0.000 0.750 104 E HN 0.277 nan 8.360 nan 0.000 0.458 105 D N 0.111 120.526 120.400 0.025 0.000 2.194 105 D HA -0.048 4.593 4.640 0.001 0.000 0.204 105 D C 1.885 178.156 176.300 -0.048 0.000 0.964 105 D CA 0.666 54.652 54.000 -0.024 0.000 0.846 105 D CB 0.014 40.782 40.800 -0.053 0.000 0.962 105 D HN 0.060 nan 8.370 nan 0.000 0.490 106 R N 0.617 121.121 120.500 0.006 0.000 2.081 106 R HA -0.098 4.243 4.340 0.001 0.000 0.235 106 R C 2.130 178.480 176.300 0.084 0.000 1.131 106 R CA 1.003 57.117 56.100 0.024 0.000 0.960 106 R CB -0.251 30.109 30.300 0.100 0.000 0.856 106 R HN 0.300 nan 8.270 nan 0.000 0.436 107 E N 1.133 121.418 120.200 0.142 0.000 2.097 107 E HA -0.277 4.074 4.350 0.001 0.000 0.196 107 E C 1.857 178.481 176.600 0.040 0.000 1.000 107 E CA 1.690 58.153 56.400 0.106 0.000 0.804 107 E CB 0.109 29.849 29.700 0.067 0.000 0.740 107 E HN 0.186 nan 8.360 nan 0.000 0.454 108 E N 0.441 120.647 120.200 0.010 0.000 2.158 108 E HA -0.147 4.204 4.350 0.001 0.000 0.191 108 E C 1.683 178.263 176.600 -0.034 0.000 0.982 108 E CA 1.231 57.624 56.400 -0.012 0.000 0.823 108 E CB -0.292 29.396 29.700 -0.019 0.000 0.766 108 E HN 0.225 nan 8.360 nan 0.000 0.468 109 N N -0.257 118.405 118.700 -0.063 0.000 2.018 109 N HA -0.174 4.567 4.740 0.001 0.000 0.196 109 N C 1.660 177.098 175.510 -0.119 0.000 1.043 109 N CA 2.234 55.208 53.050 -0.125 0.000 0.856 109 N CB -0.467 37.915 38.487 -0.176 0.000 1.042 109 N HN 0.108 nan 8.380 nan 0.000 0.423 110 V N 0.876 120.770 119.914 -0.033 0.000 2.343 110 V HA -0.178 3.943 4.120 0.001 0.000 0.247 110 V C 2.625 178.794 176.094 0.125 0.000 1.051 110 V CA 1.773 64.138 62.300 0.107 0.000 1.036 110 V CB -0.639 31.303 31.823 0.198 0.000 0.654 110 V HN 0.380 nan 8.190 nan 0.000 0.451 111 R N 0.014 120.542 120.500 0.048 0.000 2.080 111 R HA -0.173 4.168 4.340 0.001 0.000 0.236 111 R C 2.590 178.918 176.300 0.047 0.000 1.137 111 R CA 1.826 57.945 56.100 0.031 0.000 0.943 111 R CB -0.194 30.109 30.300 0.004 0.000 0.846 111 R HN 0.453 nan 8.270 nan 0.000 0.431 112 R N -0.016 120.498 120.500 0.023 0.000 2.081 112 R HA -0.098 4.242 4.340 0.001 0.000 0.235 112 R C 2.384 178.722 176.300 0.064 0.000 1.131 112 R CA 1.566 57.683 56.100 0.029 0.000 0.960 112 R CB -0.366 29.934 30.300 0.000 0.000 0.856 112 R HN 0.303 nan 8.270 nan 0.000 0.436 113 I N 0.736 121.331 120.570 0.040 0.000 2.226 113 I HA -0.260 3.911 4.170 0.001 0.000 0.245 113 I C 2.678 178.984 176.117 0.314 0.000 1.100 113 I CA 1.231 62.571 61.300 0.067 0.000 1.374 113 I CB -0.455 37.404 38.000 -0.236 0.000 1.057 113 I HN 0.176 nan 8.210 nan 0.000 0.413 114 A N 0.532 123.601 122.820 0.416 0.000 1.883 114 A HA -0.230 4.090 4.320 0.001 0.000 0.217 114 A C 2.251 180.015 177.584 0.300 0.000 1.186 114 A CA 1.713 54.025 52.037 0.458 0.000 0.624 114 A CB -0.517 18.594 19.000 0.185 0.000 0.822 114 A HN 0.368 nan 8.150 nan 0.000 0.444 115 E N -0.213 120.082 120.200 0.159 0.000 2.077 115 E HA -0.125 4.226 4.350 0.001 0.000 0.193 115 E C 2.233 178.906 176.600 0.121 0.000 0.989 115 E CA 1.385 57.835 56.400 0.085 0.000 0.800 115 E CB -0.606 29.122 29.700 0.047 0.000 0.746 115 E HN 0.428 nan 8.360 nan 0.000 0.452 116 V N 1.631 121.657 119.914 0.187 0.000 2.307 116 V HA -0.222 3.899 4.120 0.001 0.000 0.245 116 V C 2.499 178.833 176.094 0.400 0.000 1.045 116 V CA 1.695 64.151 62.300 0.260 0.000 1.024 116 V CB -0.935 31.054 31.823 0.277 0.000 0.651 116 V HN 0.239 nan 8.190 nan 0.000 0.449 117 A N 0.181 123.248 122.820 0.412 0.000 1.892 117 A HA -0.336 3.984 4.320 0.001 0.000 0.218 117 A C 2.347 180.184 177.584 0.420 0.000 1.188 117 A CA 2.519 54.845 52.037 0.481 0.000 0.631 117 A CB -0.631 18.715 19.000 0.576 0.000 0.822 117 A HN 0.556 nan 8.150 nan 0.000 0.447 118 K N -0.231 120.275 120.400 0.177 0.000 2.113 118 K HA -0.148 4.172 4.320 0.001 0.000 0.208 118 K C 1.879 178.471 176.600 -0.012 0.000 1.047 118 K CA 1.652 57.828 56.287 -0.186 0.000 0.928 118 K CB -0.358 31.905 32.500 -0.395 0.000 0.716 118 K HN 0.519 nan 8.250 nan 0.000 0.446 119 L N -0.185 121.064 121.223 0.044 0.000 2.027 119 L HA -0.142 4.198 4.340 0.001 0.000 0.206 119 L C 2.381 179.226 176.870 -0.041 0.000 1.074 119 L CA 1.231 56.053 54.840 -0.030 0.000 0.745 119 L CB -0.509 41.492 42.059 -0.097 0.000 0.898 119 L HN 0.111 nan 8.230 nan 0.000 0.433 120 F N 0.164 120.159 119.950 0.076 0.000 2.134 120 F HA -0.207 4.290 4.527 -0.050 0.000 0.299 120 F C 2.628 178.485 175.800 0.094 0.000 1.097 120 F CA 1.285 59.339 58.000 0.090 0.000 1.264 120 F CB -0.611 38.476 39.000 0.145 0.000 1.001 120 F HN 0.008 nan 8.300 nan 0.000 0.479 121 A N -0.260 122.737 122.820 0.295 0.000 1.877 121 A HA -0.271 4.050 4.320 0.001 0.000 0.216 121 A C 1.872 179.529 177.584 0.122 0.000 1.186 121 A CA 2.101 54.265 52.037 0.213 0.000 0.620 121 A CB -1.087 18.063 19.000 0.250 0.000 0.822 121 A HN 0.372 nan 8.150 nan 0.000 0.443 122 D N -0.158 120.283 120.400 0.069 0.000 2.182 122 D HA -0.045 4.596 4.640 0.001 0.000 0.201 122 D C 1.759 178.069 176.300 0.017 0.000 0.986 122 D CA 1.444 55.458 54.000 0.023 0.000 0.847 122 D CB -0.154 40.636 40.800 -0.017 0.000 0.942 122 D HN 0.357 nan 8.370 nan 0.000 0.467 123 A N -1.202 121.626 122.820 0.013 0.000 2.208 123 A HA 0.440 4.761 4.320 0.001 0.000 0.209 123 A C 1.817 179.425 177.584 0.041 0.000 1.161 123 A CA 1.055 53.089 52.037 -0.005 0.000 0.782 123 A CB -0.275 18.682 19.000 -0.072 0.000 0.816 123 A HN 0.471 nan 8.150 nan 0.000 0.477 124 G N -2.171 106.675 108.800 0.077 0.000 2.163 124 G HA2 -0.122 3.838 3.960 0.001 0.000 0.213 124 G HA3 -0.122 3.838 3.960 0.001 0.000 0.213 124 G C -0.216 174.756 174.900 0.120 0.000 0.991 124 G CA 0.076 45.229 45.100 0.088 0.000 0.653 124 G HN 0.314 nan 8.290 nan 0.000 0.518 125 L N 0.680 122.003 121.223 0.167 0.000 2.360 125 L HA 0.675 5.015 4.340 0.001 0.000 0.271 125 L C 0.877 177.862 176.870 0.191 0.000 1.057 125 L CA -0.960 53.999 54.840 0.197 0.000 0.803 125 L CB 1.867 44.099 42.059 0.288 0.000 1.207 125 L HN -0.049 nan 8.230 nan 0.000 0.445 126 V N 1.497 121.510 119.914 0.165 0.000 2.405 126 V HA 0.045 4.166 4.120 0.001 0.000 0.264 126 V C 0.047 176.220 176.094 0.132 0.000 1.048 126 V CA -0.333 62.057 62.300 0.150 0.000 0.966 126 V CB 0.747 32.649 31.823 0.132 0.000 1.015 126 V HN 0.813 nan 8.190 nan 0.000 0.477 127 C N 8.296 127.679 119.300 0.138 0.000 2.246 127 C HA 0.513 4.973 4.460 0.001 0.000 0.329 127 C C -0.006 175.000 174.990 0.025 0.000 1.221 127 C CA -0.866 58.203 59.018 0.085 0.000 1.697 127 C CB -0.944 26.901 27.740 0.174 0.000 2.312 127 C HN 0.671 nan 8.230 nan 0.000 0.509 128 I N 6.704 127.242 120.570 -0.052 0.000 2.325 128 I HA 0.293 4.464 4.170 0.001 0.000 0.291 128 I C 0.975 176.994 176.117 -0.163 0.000 1.019 128 I CA 0.254 61.495 61.300 -0.100 0.000 1.302 128 I CB 0.884 38.811 38.000 -0.121 0.000 1.401 128 I HN 0.750 nan 8.210 nan 0.000 0.485 129 T N 1.659 116.091 114.554 -0.203 0.000 2.859 129 T HA 0.477 4.827 4.350 0.001 0.000 0.281 129 T C 0.093 174.555 174.700 -0.397 0.000 1.005 129 T CA -0.712 61.224 62.100 -0.273 0.000 1.025 129 T CB 1.705 70.314 68.868 -0.432 0.000 0.977 129 T HN 0.455 nan 8.240 nan 0.000 0.458 130 S N 2.403 117.758 115.700 -0.576 0.000 2.130 130 S HA 0.604 5.074 4.470 0.001 0.000 0.165 130 S C -1.580 172.475 174.600 -0.908 0.000 1.677 130 S CA -0.772 57.059 58.200 -0.616 0.000 1.227 130 S CB -0.822 62.053 63.200 -0.542 0.000 1.115 130 S HN 0.580 nan 8.310 nan 0.000 0.452 131 F N 1.316 121.110 119.950 -0.261 0.000 2.588 131 F HA 0.534 5.059 4.527 -0.004 0.000 0.310 131 F C 1.165 176.936 175.800 -0.049 0.000 1.082 131 F CA -1.056 56.856 58.000 -0.148 0.000 0.929 131 F CB 1.048 39.943 39.000 -0.175 0.000 1.254 131 F HN 0.186 nan 8.300 nan 0.000 0.455 132 I N 0.717 121.402 120.570 0.192 0.000 2.208 132 I HA -0.259 3.912 4.170 0.001 0.000 0.245 132 I C 0.879 177.168 176.117 0.288 0.000 1.097 132 I CA 1.357 62.754 61.300 0.162 0.000 1.363 132 I CB -0.516 37.535 38.000 0.086 0.000 1.051 132 I HN 0.761 nan 8.210 nan 0.000 0.413 133 S N 0.094 115.958 115.700 0.273 0.000 3.292 133 S HA -0.119 4.352 4.470 0.001 0.000 0.360 133 S C -1.290 173.403 174.600 0.154 0.000 0.930 133 S CA 0.381 58.754 58.200 0.288 0.000 1.317 133 S CB -1.658 61.909 63.200 0.612 0.000 0.920 133 S HN 0.411 nan 8.310 nan 0.000 0.540 134 P HA 0.054 nan 4.420 nan 0.000 0.237 134 P C -0.299 176.774 177.300 -0.379 0.000 1.178 134 P CA 0.830 63.781 63.100 -0.249 0.000 0.766 134 P CB -0.102 31.385 31.700 -0.355 0.000 0.876 135 Y N -0.688 119.579 120.300 -0.055 0.000 2.328 135 Y HA 0.272 4.822 4.550 0.001 0.000 0.336 135 Y C 1.969 177.807 175.900 -0.103 0.000 0.960 135 Y CA -0.903 57.145 58.100 -0.088 0.000 1.134 135 Y CB 0.503 38.939 38.460 -0.040 0.000 1.166 135 Y HN -0.323 nan 8.280 nan 0.000 0.464 136 T N 0.630 115.199 114.554 0.026 0.000 2.684 136 T HA -0.276 4.074 4.350 0.001 0.000 0.267 136 T C 1.870 176.540 174.700 -0.050 0.000 1.036 136 T CA 2.054 64.123 62.100 -0.051 0.000 1.148 136 T CB -0.063 68.760 68.868 -0.075 0.000 0.863 136 T HN 0.745 nan 8.240 nan 0.000 0.436 137 Q N 0.433 120.214 119.800 -0.033 0.000 2.096 137 Q HA -0.214 4.127 4.340 0.001 0.000 0.208 137 Q C 1.777 177.738 176.000 -0.064 0.000 0.993 137 Q CA 1.941 57.711 55.803 -0.055 0.000 0.862 137 Q CB -0.084 28.621 28.738 -0.056 0.000 0.915 137 Q HN 0.477 nan 8.270 nan 0.000 0.416 138 D N -0.684 119.708 120.400 -0.014 0.000 2.149 138 D HA -0.091 4.550 4.640 0.001 0.000 0.201 138 D C 1.908 178.120 176.300 -0.146 0.000 0.972 138 D CA 0.847 54.828 54.000 -0.032 0.000 0.835 138 D CB -0.136 40.711 40.800 0.077 0.000 0.966 138 D HN 0.265 nan 8.370 nan 0.000 0.476 139 R N 0.578 120.989 120.500 -0.148 0.000 2.075 139 R HA -0.005 4.336 4.340 0.001 0.000 0.232 139 R C 1.960 178.034 176.300 -0.377 0.000 1.126 139 R CA 0.945 56.851 56.100 -0.323 0.000 0.963 139 R CB -0.304 29.895 30.300 -0.168 0.000 0.858 139 R HN 0.310 nan 8.270 nan 0.000 0.435 140 N N 0.544 119.097 118.700 -0.244 0.000 2.166 140 N HA -0.171 4.569 4.740 0.001 0.000 0.186 140 N C 1.606 176.944 175.510 -0.287 0.000 1.019 140 N CA 1.042 53.944 53.050 -0.246 0.000 0.856 140 N CB -0.171 38.224 38.487 -0.154 0.000 0.993 140 N HN 0.202 nan 8.380 nan 0.000 0.426 141 N N 1.100 119.656 118.700 -0.240 0.000 2.120 141 N HA -0.103 4.637 4.740 0.001 0.000 0.188 141 N C 1.633 176.967 175.510 -0.294 0.000 1.024 141 N CA 1.285 54.206 53.050 -0.216 0.000 0.852 141 N CB -0.081 38.320 38.487 -0.144 0.000 1.003 141 N HN 0.207 nan 8.380 nan 0.000 0.424 142 A N 0.669 123.235 122.820 -0.424 0.000 1.933 142 A HA -0.155 4.165 4.320 0.001 0.000 0.218 142 A C 2.219 179.312 177.584 -0.818 0.000 1.175 142 A CA 1.408 53.127 52.037 -0.529 0.000 0.628 142 A CB -0.717 17.754 19.000 -0.881 0.000 0.814 142 A HN 0.411 nan 8.150 nan 0.000 0.444 143 R N -0.808 118.949 120.500 -1.238 0.000 2.073 143 R HA -0.215 4.125 4.340 0.001 0.000 0.234 143 R C 2.339 178.280 176.300 -0.599 0.000 1.134 143 R CA 1.972 57.204 56.100 -1.447 0.000 0.952 143 R CB -0.343 29.390 30.300 -0.946 0.000 0.850 143 R HN 0.533 nan 8.270 nan 0.000 0.433 144 Q N 0.524 120.094 119.800 -0.382 0.000 2.112 144 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 144 Q C 2.033 177.946 176.000 -0.144 0.000 0.987 144 Q CA 2.133 57.811 55.803 -0.208 0.000 0.858 144 Q CB -0.157 28.480 28.738 -0.169 0.000 0.905 144 Q HN 0.439 nan 8.270 nan 0.000 0.420 145 I N -0.589 119.898 120.570 -0.139 0.000 2.208 145 I HA -0.343 3.828 4.170 0.001 0.000 0.245 145 I C 1.793 177.855 176.117 -0.092 0.000 1.097 145 I CA 1.515 62.760 61.300 -0.091 0.000 1.363 145 I CB -0.192 37.769 38.000 -0.065 0.000 1.051 145 I HN 0.338 nan 8.210 nan 0.000 0.413 146 H N 0.088 119.073 119.070 -0.143 0.000 2.363 146 H HA -0.092 4.464 4.556 -0.001 0.000 0.301 146 H C 2.159 177.449 175.328 -0.063 0.000 1.074 146 H CA 1.186 57.200 56.048 -0.056 0.000 1.354 146 H CB -0.067 29.705 29.762 0.016 0.000 1.397 146 H HN 0.307 nan 8.280 nan 0.000 0.516 147 E N -0.253 119.954 120.200 0.011 0.000 2.058 147 E HA -0.154 4.196 4.350 0.001 0.000 0.194 147 E C 2.532 179.119 176.600 -0.022 0.000 0.997 147 E CA 0.926 57.317 56.400 -0.016 0.000 0.801 147 E CB -0.295 29.372 29.700 -0.056 0.000 0.746 147 E HN 0.573 nan 8.360 nan 0.000 0.450 148 G N 0.932 109.707 108.800 -0.041 0.000 2.442 148 G HA2 -0.268 3.692 3.960 0.001 0.000 0.219 148 G HA3 -0.268 3.692 3.960 0.001 0.000 0.219 148 G C 1.443 176.323 174.900 -0.034 0.000 1.141 148 G CA 0.850 45.925 45.100 -0.040 0.000 0.763 148 G HN 0.349 nan 8.290 nan 0.000 0.554 149 A N -0.391 122.404 122.820 -0.040 0.000 2.278 149 A HA 0.510 4.830 4.320 0.001 0.000 0.212 149 A C 1.535 179.111 177.584 -0.014 0.000 1.213 149 A CA 1.050 53.063 52.037 -0.039 0.000 0.840 149 A CB -0.205 18.752 19.000 -0.073 0.000 0.866 149 A HN 0.656 nan 8.150 nan 0.000 0.489 150 S N -1.605 114.095 115.700 0.000 0.000 3.587 150 S HA -0.154 4.317 4.470 0.001 0.000 0.337 150 S C -0.027 174.596 174.600 0.037 0.000 1.119 150 S CA 1.017 59.228 58.200 0.018 0.000 0.976 150 S CB -1.997 61.212 63.200 0.015 0.000 0.922 150 S HN 0.568 nan 8.310 nan 0.000 0.503 151 L N 0.791 122.049 121.223 0.059 0.000 2.309 151 L HA 0.520 4.861 4.340 0.001 0.000 0.282 151 L C -2.208 174.721 176.870 0.098 0.000 1.036 151 L CA -2.547 52.351 54.840 0.097 0.000 0.806 151 L CB 0.712 42.851 42.059 0.134 0.000 1.220 151 L HN -0.155 nan 8.230 nan 0.000 0.429 152 P HA 0.050 nan 4.420 nan 0.000 0.267 152 P C -1.175 175.883 177.300 -0.403 0.000 1.205 152 P CA 0.253 63.227 63.100 -0.210 0.000 0.765 152 P CB 0.203 31.768 31.700 -0.224 0.000 0.828 153 F N 4.653 124.207 119.950 -0.660 0.000 2.507 153 F HA 0.536 5.064 4.527 0.001 0.000 0.328 153 F C -1.340 174.124 175.800 -0.560 0.000 1.136 153 F CA -0.946 56.690 58.000 -0.608 0.000 0.930 153 F CB 0.841 39.603 39.000 -0.397 0.000 1.166 153 F HN 0.078 nan 8.300 nan 0.000 0.436 154 F N 4.388 124.122 119.950 -0.360 0.000 2.382 154 F HA 0.292 4.818 4.527 -0.001 0.000 0.361 154 F C 0.085 175.723 175.800 -0.269 0.000 1.109 154 F CA -1.168 56.719 58.000 -0.189 0.000 1.031 154 F CB 1.149 40.093 39.000 -0.094 0.000 1.234 154 F HN 0.437 nan 8.300 nan 0.000 0.445 155 E N 3.051 123.301 120.200 0.083 0.000 2.217 155 E HA 0.376 4.727 4.350 0.001 0.000 0.279 155 E C -1.178 175.541 176.600 0.199 0.000 1.068 155 E CA -0.185 56.315 56.400 0.166 0.000 0.882 155 E CB 0.775 30.630 29.700 0.258 0.000 1.039 155 E HN 0.432 nan 8.360 nan 0.000 0.418 156 V N 6.993 127.031 119.914 0.207 0.000 2.293 156 V HA 0.127 4.248 4.120 0.001 0.000 0.275 156 V C -0.342 175.918 176.094 0.276 0.000 1.021 156 V CA -0.770 61.641 62.300 0.184 0.000 0.815 156 V CB 0.402 32.284 31.823 0.097 0.000 1.025 156 V HN 0.604 nan 8.190 nan 0.000 0.448 157 F N 6.455 126.469 119.950 0.106 0.000 2.490 157 F HA 0.316 4.843 4.527 -0.000 0.000 0.357 157 F C 0.325 176.165 175.800 0.066 0.000 1.166 157 F CA -0.648 57.423 58.000 0.119 0.000 1.116 157 F CB 0.702 39.778 39.000 0.127 0.000 1.171 157 F HN 0.261 nan 8.300 nan 0.000 0.576 158 V N 6.483 126.488 119.914 0.151 0.000 2.352 158 V HA 0.058 4.179 4.120 0.001 0.000 0.253 158 V C -0.157 175.740 176.094 -0.329 0.000 1.083 158 V CA -0.268 61.971 62.300 -0.102 0.000 0.993 158 V CB 0.412 32.216 31.823 -0.031 0.000 1.111 158 V HN 0.575 nan 8.190 nan 0.000 0.490 159 D N 4.812 124.852 120.400 -0.599 0.000 2.464 159 D HA 0.582 5.223 4.640 0.001 0.000 0.243 159 D C -0.124 175.953 176.300 -0.371 0.000 1.104 159 D CA -0.101 53.401 54.000 -0.830 0.000 0.883 159 D CB 1.319 41.252 40.800 -1.445 0.000 1.050 159 D HN 0.604 nan 8.370 nan 0.000 0.524 160 A N 4.021 126.703 122.820 -0.231 0.000 2.337 160 A HA 0.761 5.081 4.320 0.001 0.000 0.329 160 A C -2.531 175.000 177.584 -0.089 0.000 1.146 160 A CA -1.475 50.480 52.037 -0.137 0.000 0.800 160 A CB 0.977 19.910 19.000 -0.111 0.000 1.220 160 A HN 0.412 nan 8.150 nan 0.000 0.472 161 P HA 0.121 nan 4.420 nan 0.000 0.270 161 P C 1.053 178.341 177.300 -0.019 0.000 1.223 161 P CA -0.509 62.588 63.100 -0.005 0.000 0.785 161 P CB 0.527 32.240 31.700 0.021 0.000 0.923 162 L N 2.203 123.429 121.223 0.005 0.000 2.081 162 L HA -0.234 4.106 4.340 0.001 0.000 0.212 162 L C 2.214 179.019 176.870 -0.109 0.000 1.080 162 L CA 2.193 57.007 54.840 -0.043 0.000 0.754 162 L CB -1.388 40.681 42.059 0.017 0.000 0.893 162 L HN 0.490 nan 8.230 nan 0.000 0.433 163 H N -1.630 117.370 119.070 -0.117 0.000 2.357 163 H HA -0.093 4.464 4.556 0.001 0.000 0.301 163 H C 2.093 177.338 175.328 -0.140 0.000 1.082 163 H CA 1.997 57.972 56.048 -0.122 0.000 1.342 163 H CB -0.229 29.491 29.762 -0.071 0.000 1.389 163 H HN 0.184 nan 8.280 nan 0.000 0.511 164 V N -0.595 119.220 119.914 -0.165 0.000 2.343 164 V HA -0.307 3.814 4.120 0.001 0.000 0.247 164 V C 2.766 178.726 176.094 -0.223 0.000 1.051 164 V CA 1.677 63.857 62.300 -0.201 0.000 1.036 164 V CB -0.663 31.101 31.823 -0.099 0.000 0.654 164 V HN 0.664 nan 8.190 nan 0.000 0.451 165 C N 0.811 119.975 119.300 -0.225 0.000 2.413 165 C HA -0.163 4.298 4.460 0.001 0.000 0.276 165 C C 2.654 177.401 174.990 -0.406 0.000 1.248 165 C CA 1.407 60.286 59.018 -0.231 0.000 1.742 165 C CB -1.163 26.461 27.740 -0.194 0.000 2.017 165 C HN 0.807 nan 8.230 nan 0.000 0.481 166 E N 0.155 119.962 120.200 -0.654 0.000 2.358 166 E HA -0.137 4.214 4.350 0.001 0.000 0.195 166 E C 1.740 178.161 176.600 -0.298 0.000 1.010 166 E CA 0.629 56.651 56.400 -0.631 0.000 0.856 166 E CB -0.357 28.928 29.700 -0.691 0.000 0.795 166 E HN 0.614 nan 8.360 nan 0.000 0.504 167 Q N 0.997 120.601 119.800 -0.327 0.000 2.187 167 Q HA 0.012 4.353 4.340 0.001 0.000 0.199 167 Q C 2.068 177.983 176.000 -0.142 0.000 0.957 167 Q CA 0.850 56.505 55.803 -0.246 0.000 0.857 167 Q CB -0.119 28.426 28.738 -0.321 0.000 0.929 167 Q HN 0.351 nan 8.270 nan 0.000 0.453 168 R N 1.048 121.471 120.500 -0.128 0.000 2.092 168 R HA -0.079 4.262 4.340 0.001 0.000 0.231 168 R C 0.298 176.590 176.300 -0.013 0.000 1.119 168 R CA 0.393 56.456 56.100 -0.062 0.000 0.970 168 R CB -0.222 30.050 30.300 -0.048 0.000 0.864 168 R HN 0.139 nan 8.270 nan 0.000 0.440 169 D N 0.858 121.274 120.400 0.027 0.000 3.137 169 D HA -0.133 4.508 4.640 0.001 0.000 0.196 169 D C 0.709 177.048 176.300 0.065 0.000 1.270 169 D CA 0.182 54.258 54.000 0.127 0.000 0.716 169 D CB -0.157 40.699 40.800 0.094 0.000 0.891 169 D HN -0.033 nan 8.370 nan 0.000 0.396 170 V N 1.492 121.447 119.914 0.068 0.000 2.407 170 V HA -0.201 3.920 4.120 0.001 0.000 0.248 170 V C 1.986 178.080 176.094 0.001 0.000 1.055 170 V CA 1.900 64.213 62.300 0.022 0.000 1.049 170 V CB -0.267 31.566 31.823 0.018 0.000 0.662 170 V HN 0.346 nan 8.190 nan 0.000 0.455 171 K N -0.433 119.964 120.400 -0.006 0.000 2.478 171 K HA 0.458 4.778 4.320 0.001 0.000 0.205 171 K C 1.149 177.711 176.600 -0.064 0.000 1.033 171 K CA 0.526 56.791 56.287 -0.036 0.000 1.091 171 K CB 0.971 33.444 32.500 -0.045 0.000 0.844 171 K HN 0.407 nan 8.250 nan 0.000 0.507 172 G N 1.276 110.046 108.800 -0.050 0.000 2.155 172 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 172 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 172 G C 0.712 175.523 174.900 -0.148 0.000 0.983 172 G CA 0.445 45.503 45.100 -0.070 0.000 0.676 172 G HN 0.276 nan 8.290 nan 0.000 0.528 173 L N -1.619 119.458 121.223 -0.244 0.000 2.095 173 L HA 0.079 4.420 4.340 0.001 0.000 0.204 173 L C 2.561 179.010 176.870 -0.702 0.000 1.080 173 L CA 1.236 55.740 54.840 -0.561 0.000 0.759 173 L CB -0.449 41.149 42.059 -0.768 0.000 0.914 173 L HN 0.267 nan 8.230 nan 0.000 0.439 174 Y N 0.359 120.445 120.300 -0.357 0.000 2.165 174 Y HA -0.277 4.274 4.550 0.001 0.000 0.286 174 Y C 2.729 178.529 175.900 -0.167 0.000 1.155 174 Y CA 1.450 59.418 58.100 -0.220 0.000 1.164 174 Y CB -0.340 38.091 38.460 -0.048 0.000 0.978 174 Y HN 0.066 nan 8.280 nan 0.000 0.513 175 K N 0.853 121.255 120.400 0.004 0.000 2.026 175 K HA -0.223 4.097 4.320 0.001 0.000 0.208 175 K C 1.858 178.418 176.600 -0.066 0.000 1.048 175 K CA 1.718 57.993 56.287 -0.019 0.000 0.929 175 K CB -0.104 32.382 32.500 -0.023 0.000 0.713 175 K HN 0.300 nan 8.250 nan 0.000 0.439 176 K N 0.078 120.398 120.400 -0.133 0.000 2.026 176 K HA -0.131 4.190 4.320 0.001 0.000 0.208 176 K C 2.221 178.734 176.600 -0.145 0.000 1.048 176 K CA 1.330 57.530 56.287 -0.145 0.000 0.929 176 K CB -0.218 32.167 32.500 -0.192 0.000 0.713 176 K HN 0.170 nan 8.250 nan 0.000 0.439 177 A N 1.961 124.643 122.820 -0.230 0.000 1.883 177 A HA -0.189 4.131 4.320 0.001 0.000 0.217 177 A C 2.110 179.683 177.584 -0.019 0.000 1.186 177 A CA 1.362 53.310 52.037 -0.148 0.000 0.624 177 A CB -0.378 18.496 19.000 -0.210 0.000 0.822 177 A HN 0.148 nan 8.150 nan 0.000 0.444 178 R N -0.539 119.964 120.500 0.006 0.000 2.081 178 R HA -0.088 4.253 4.340 0.001 0.000 0.235 178 R C 2.212 178.521 176.300 0.015 0.000 1.131 178 R CA 1.359 57.480 56.100 0.035 0.000 0.960 178 R CB -0.889 29.439 30.300 0.047 0.000 0.856 178 R HN 0.522 nan 8.270 nan 0.000 0.436 179 A N -0.047 122.769 122.820 -0.007 0.000 2.235 179 A HA 0.168 4.489 4.320 0.001 0.000 0.208 179 A C 1.440 179.020 177.584 -0.008 0.000 1.172 179 A CA 1.008 53.040 52.037 -0.009 0.000 0.786 179 A CB -0.258 18.731 19.000 -0.019 0.000 0.804 179 A HN 0.471 nan 8.150 nan 0.000 0.479 180 G N -0.619 108.177 108.800 -0.007 0.000 2.155 180 G HA2 -0.317 3.643 3.960 0.001 0.000 0.257 180 G HA3 -0.317 3.643 3.960 0.001 0.000 0.257 180 G C 0.506 175.398 174.900 -0.014 0.000 0.983 180 G CA 0.743 45.843 45.100 -0.001 0.000 0.676 180 G HN 0.643 nan 8.290 nan 0.000 0.528 181 E N -0.741 119.439 120.200 -0.034 0.000 2.358 181 E HA 0.248 4.598 4.350 0.001 0.000 0.195 181 E C 0.949 177.515 176.600 -0.056 0.000 1.010 181 E CA 0.486 56.861 56.400 -0.042 0.000 0.856 181 E CB 0.405 30.075 29.700 -0.050 0.000 0.795 181 E HN 0.661 nan 8.360 nan 0.000 0.504 182 I N 0.931 121.456 120.570 -0.075 0.000 2.498 182 I HA 0.260 4.431 4.170 0.001 0.000 0.290 182 I C -0.506 175.600 176.117 -0.018 0.000 1.032 182 I CA -1.032 60.223 61.300 -0.075 0.000 1.073 182 I CB 1.916 39.810 38.000 -0.178 0.000 1.251 182 I HN -0.236 nan 8.210 nan 0.000 0.426 183 K N 3.747 124.158 120.400 0.019 0.000 2.221 183 K HA 0.688 5.009 4.320 0.001 0.000 0.258 183 K C 0.378 177.029 176.600 0.085 0.000 0.944 183 K CA 0.039 56.358 56.287 0.053 0.000 0.823 183 K CB 1.693 34.220 32.500 0.045 0.000 1.113 183 K HN 0.755 nan 8.250 nan 0.000 0.431 184 G N 3.096 111.960 108.800 0.107 0.000 2.160 184 G HA2 -0.257 3.704 3.960 0.001 0.000 0.244 184 G HA3 -0.257 3.704 3.960 0.001 0.000 0.244 184 G C -0.556 174.416 174.900 0.120 0.000 1.022 184 G CA 0.000 45.169 45.100 0.115 0.000 0.741 184 G HN 0.460 nan 8.290 nan 0.000 0.508 185 F N 2.389 122.318 119.950 -0.034 0.000 2.456 185 F HA 0.519 5.047 4.527 0.001 0.000 0.358 185 F C 1.289 177.076 175.800 -0.022 0.000 1.095 185 F CA 0.127 58.075 58.000 -0.088 0.000 1.216 185 F CB 0.768 39.683 39.000 -0.142 0.000 1.125 185 F HN 0.077 nan 8.300 nan 0.000 0.549 186 T N 5.157 119.342 114.554 -0.615 0.000 2.908 186 T HA 0.354 4.704 4.350 0.001 0.000 0.301 186 T C 1.024 175.655 174.700 -0.116 0.000 1.019 186 T CA 1.191 63.102 62.100 -0.315 0.000 1.152 186 T CB 0.145 68.796 68.868 -0.361 0.000 0.966 186 T HN 1.067 nan 8.240 nan 0.000 0.540 187 G N 2.551 111.398 108.800 0.078 0.000 2.253 187 G HA2 -0.242 3.718 3.960 0.001 0.000 0.251 187 G HA3 -0.242 3.718 3.960 0.001 0.000 0.251 187 G C 0.764 175.793 174.900 0.215 0.000 0.998 187 G CA 0.287 45.492 45.100 0.174 0.000 0.621 187 G HN 0.614 nan 8.290 nan 0.000 0.524 188 I N -0.329 120.383 120.570 0.238 0.000 3.366 188 I HA 0.277 4.448 4.170 0.001 0.000 0.267 188 I C 1.615 177.830 176.117 0.163 0.000 1.149 188 I CA 1.652 63.089 61.300 0.229 0.000 1.436 188 I CB -0.074 38.105 38.000 0.298 0.000 1.379 188 I HN 0.133 nan 8.210 nan 0.000 0.460 189 D N 0.455 120.950 120.400 0.158 0.000 2.520 189 D HA 0.085 4.726 4.640 0.001 0.000 0.223 189 D C 0.153 176.521 176.300 0.113 0.000 1.186 189 D CA 0.368 54.443 54.000 0.125 0.000 0.821 189 D CB 0.858 41.733 40.800 0.125 0.000 1.072 189 D HN 0.266 nan 8.370 nan 0.000 0.518 190 S N -1.137 114.631 115.700 0.113 0.000 2.579 190 S HA 0.620 5.091 4.470 0.001 0.000 0.272 190 S C -0.512 174.166 174.600 0.130 0.000 1.141 190 S CA -0.922 57.352 58.200 0.124 0.000 0.843 190 S CB 2.392 65.673 63.200 0.135 0.000 1.122 190 S HN -0.139 nan 8.310 nan 0.000 0.468 191 E N 0.353 120.654 120.200 0.169 0.000 2.373 191 E HA 0.417 4.768 4.350 0.001 0.000 0.263 191 E C -1.632 175.069 176.600 0.168 0.000 1.073 191 E CA -0.207 56.294 56.400 0.167 0.000 0.894 191 E CB 0.498 30.293 29.700 0.160 0.000 1.008 191 E HN 0.601 nan 8.360 nan 0.000 0.420 192 Y N 1.815 122.144 120.300 0.049 0.000 2.328 192 Y HA 0.286 4.836 4.550 0.000 0.000 0.333 192 Y C -0.805 175.113 175.900 0.031 0.000 0.958 192 Y CA -0.648 57.461 58.100 0.016 0.000 1.167 192 Y CB 0.927 39.401 38.460 0.024 0.000 1.151 192 Y HN 0.439 nan 8.280 nan 0.000 0.470 193 E N 6.512 126.357 120.200 -0.591 0.000 2.044 193 E HA 0.153 4.504 4.350 0.001 0.000 0.282 193 E C -0.771 175.408 176.600 -0.701 0.000 1.031 193 E CA -0.812 55.334 56.400 -0.424 0.000 0.824 193 E CB 0.676 30.256 29.700 -0.200 0.000 1.076 193 E HN 0.561 nan 8.360 nan 0.000 0.395 194 K N 2.889 123.018 120.400 -0.451 0.000 2.382 194 K HA 0.204 4.525 4.320 0.001 0.000 0.275 194 K C -2.406 173.914 176.600 -0.466 0.000 1.009 194 K CA -1.460 54.520 56.287 -0.512 0.000 0.970 194 K CB 0.092 32.462 32.500 -0.217 0.000 0.934 194 K HN 0.023 nan 8.250 nan 0.000 0.479 195 P HA -0.034 nan 4.420 nan 0.000 0.264 195 P C -0.524 176.686 177.300 -0.150 0.000 1.183 195 P CA 0.110 63.039 63.100 -0.286 0.000 0.763 195 P CB 0.728 32.295 31.700 -0.221 0.000 0.807 196 E N 2.296 122.450 120.200 -0.077 0.000 2.170 196 E HA 0.104 4.455 4.350 0.001 0.000 0.191 196 E C 0.718 177.326 176.600 0.014 0.000 0.981 196 E CA 0.837 57.221 56.400 -0.026 0.000 0.830 196 E CB 0.122 29.806 29.700 -0.027 0.000 0.775 196 E HN 0.439 nan 8.360 nan 0.000 0.470 197 A N 1.392 124.225 122.820 0.022 0.000 3.365 197 A HA 0.284 4.605 4.320 0.001 0.000 0.258 197 A C -2.546 175.085 177.584 0.078 0.000 0.964 197 A CA -1.048 51.019 52.037 0.050 0.000 0.988 197 A CB -0.090 18.932 19.000 0.038 0.000 1.193 197 A HN -0.025 nan 8.150 nan 0.000 0.508 198 P HA 0.282 nan 4.420 nan 0.000 0.274 198 P C 0.275 177.656 177.300 0.134 0.000 1.237 198 P CA 0.025 63.210 63.100 0.142 0.000 0.793 198 P CB 1.120 32.940 31.700 0.200 0.000 0.977 199 E N -0.445 119.845 120.200 0.150 0.000 2.268 199 E HA 0.023 4.374 4.350 0.001 0.000 0.195 199 E C 0.298 176.939 176.600 0.069 0.000 0.995 199 E CA 0.959 57.431 56.400 0.121 0.000 0.836 199 E CB -0.197 29.608 29.700 0.176 0.000 0.763 199 E HN 0.242 nan 8.360 nan 0.000 0.491 200 L N -1.193 120.082 121.223 0.088 0.000 2.545 200 L HA 0.366 4.707 4.340 0.001 0.000 0.258 200 L C -1.777 175.150 176.870 0.095 0.000 0.942 200 L CA -0.774 54.098 54.840 0.053 0.000 0.855 200 L CB 2.106 44.166 42.059 0.002 0.000 1.374 200 L HN -0.319 nan 8.230 nan 0.000 0.411 201 V N 5.311 125.260 119.914 0.060 0.000 2.409 201 V HA 0.481 4.601 4.120 0.001 0.000 0.291 201 V C -0.320 175.743 176.094 -0.052 0.000 1.020 201 V CA -0.465 61.857 62.300 0.036 0.000 0.848 201 V CB 1.615 33.467 31.823 0.049 0.000 0.990 201 V HN 0.578 nan 8.190 nan 0.000 0.430 202 L N 6.007 127.169 121.223 -0.101 0.000 2.255 202 L HA 0.472 4.813 4.340 0.001 0.000 0.289 202 L C 0.341 177.105 176.870 -0.176 0.000 1.046 202 L CA -0.680 54.089 54.840 -0.118 0.000 0.816 202 L CB 0.964 42.965 42.059 -0.096 0.000 1.197 202 L HN 0.467 nan 8.230 nan 0.000 0.427 203 K N 2.582 122.898 120.400 -0.140 0.000 2.155 203 K HA 0.074 4.395 4.320 0.001 0.000 0.240 203 K C 1.365 177.896 176.600 -0.115 0.000 1.193 203 K CA -0.059 56.145 56.287 -0.139 0.000 1.104 203 K CB 0.221 32.663 32.500 -0.097 0.000 1.558 203 K HN 0.632 nan 8.250 nan 0.000 0.313 204 T N -2.252 112.224 114.554 -0.130 0.000 3.051 204 T HA -0.131 4.220 4.350 0.001 0.000 0.269 204 T C 1.072 175.721 174.700 -0.084 0.000 1.127 204 T CA 0.968 63.006 62.100 -0.102 0.000 1.107 204 T CB -0.011 68.794 68.868 -0.105 0.000 0.898 204 T HN 0.371 nan 8.240 nan 0.000 0.517 205 D N 1.855 122.204 120.400 -0.084 0.000 2.348 205 D HA -0.015 4.626 4.640 0.001 0.000 0.211 205 D C 1.917 178.186 176.300 -0.053 0.000 0.998 205 D CA 0.911 54.873 54.000 -0.065 0.000 0.873 205 D CB -0.322 40.443 40.800 -0.058 0.000 0.925 205 D HN 0.620 nan 8.370 nan 0.000 0.524 206 S N -1.342 114.324 115.700 -0.057 0.000 2.554 206 S HA 0.240 4.711 4.470 0.001 0.000 0.227 206 S C 0.660 175.232 174.600 -0.046 0.000 1.050 206 S CA -0.517 57.656 58.200 -0.046 0.000 0.927 206 S CB -0.199 62.975 63.200 -0.042 0.000 0.859 206 S HN 0.211 nan 8.310 nan 0.000 0.494 207 C N 3.973 123.240 119.300 -0.055 0.000 2.411 207 C HA 0.726 5.187 4.460 0.001 0.000 0.330 207 C C 0.103 175.061 174.990 -0.054 0.000 1.224 207 C CA -1.187 57.799 59.018 -0.053 0.000 1.770 207 C CB 1.062 28.765 27.740 -0.061 0.000 2.297 207 C HN 0.700 nan 8.230 nan 0.000 0.507 208 D N 1.448 121.819 120.400 -0.047 0.000 2.398 208 D HA 0.157 4.797 4.640 0.001 0.000 0.247 208 D C 1.095 177.364 176.300 -0.051 0.000 1.227 208 D CA -0.585 53.388 54.000 -0.045 0.000 0.980 208 D CB 0.376 41.154 40.800 -0.036 0.000 1.106 208 D HN 0.190 nan 8.370 nan 0.000 0.493 209 V N 0.800 120.685 119.914 -0.048 0.000 2.252 209 V HA -0.323 3.798 4.120 0.001 0.000 0.249 209 V C 2.067 178.126 176.094 -0.057 0.000 1.056 209 V CA 2.345 64.614 62.300 -0.052 0.000 1.022 209 V CB -0.907 30.890 31.823 -0.043 0.000 0.641 209 V HN 0.534 nan 8.190 nan 0.000 0.445 210 N N -0.023 118.648 118.700 -0.047 0.000 2.166 210 N HA -0.151 4.589 4.740 0.001 0.000 0.186 210 N C 1.566 177.031 175.510 -0.074 0.000 1.019 210 N CA 1.422 54.441 53.050 -0.052 0.000 0.856 210 N CB -0.518 37.953 38.487 -0.028 0.000 0.993 210 N HN 0.489 nan 8.380 nan 0.000 0.426 211 D N 0.088 120.449 120.400 -0.065 0.000 2.117 211 D HA -0.078 4.563 4.640 0.001 0.000 0.197 211 D C 1.964 178.210 176.300 -0.089 0.000 0.987 211 D CA 0.668 54.625 54.000 -0.072 0.000 0.829 211 D CB -0.351 40.413 40.800 -0.059 0.000 0.961 211 D HN 0.224 nan 8.370 nan 0.000 0.460 212 C N 0.131 119.379 119.300 -0.087 0.000 2.432 212 C HA -0.074 4.387 4.460 0.001 0.000 0.277 212 C C 2.952 177.871 174.990 -0.119 0.000 1.249 212 C CA 0.153 59.115 59.018 -0.095 0.000 1.725 212 C CB -0.830 26.858 27.740 -0.086 0.000 2.028 212 C HN 0.166 nan 8.230 nan 0.000 0.477 213 V N 0.757 120.592 119.914 -0.132 0.000 2.287 213 V HA -0.260 3.861 4.120 0.001 0.000 0.248 213 V C 2.662 178.595 176.094 -0.268 0.000 1.053 213 V CA 1.839 64.028 62.300 -0.186 0.000 1.027 213 V CB -0.745 30.970 31.823 -0.180 0.000 0.646 213 V HN 0.544 nan 8.190 nan 0.000 0.447 214 Q N -0.268 119.386 119.800 -0.245 0.000 2.096 214 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 214 Q C 2.287 178.165 176.000 -0.204 0.000 0.982 214 Q CA 1.767 57.415 55.803 -0.259 0.000 0.850 214 Q CB -0.423 28.209 28.738 -0.177 0.000 0.901 214 Q HN 0.721 nan 8.270 nan 0.000 0.422 215 Q N -0.283 119.424 119.800 -0.154 0.000 2.096 215 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 215 Q C 2.243 178.157 176.000 -0.144 0.000 0.982 215 Q CA 1.522 57.248 55.803 -0.128 0.000 0.850 215 Q CB -0.025 28.653 28.738 -0.100 0.000 0.901 215 Q HN 0.177 nan 8.270 nan 0.000 0.422 216 V N -0.029 119.792 119.914 -0.155 0.000 2.307 216 V HA -0.224 3.896 4.120 0.001 0.000 0.245 216 V C 2.231 178.212 176.094 -0.187 0.000 1.045 216 V CA 1.394 63.600 62.300 -0.156 0.000 1.024 216 V CB -0.548 31.200 31.823 -0.126 0.000 0.651 216 V HN 0.186 nan 8.190 nan 0.000 0.449 217 V N -0.111 119.662 119.914 -0.234 0.000 2.282 217 V HA -0.346 3.774 4.120 0.001 0.000 0.249 217 V C 2.461 178.450 176.094 -0.175 0.000 1.057 217 V CA 2.364 64.519 62.300 -0.242 0.000 1.032 217 V CB -0.709 30.846 31.823 -0.446 0.000 0.645 217 V HN 0.572 nan 8.190 nan 0.000 0.447 218 E N -0.368 119.731 120.200 -0.169 0.000 2.086 218 E HA -0.295 4.055 4.350 0.001 0.000 0.200 218 E C 2.067 178.581 176.600 -0.143 0.000 1.012 218 E CA 1.843 58.166 56.400 -0.129 0.000 0.812 218 E CB -0.335 29.297 29.700 -0.113 0.000 0.743 218 E HN 0.456 nan 8.360 nan 0.000 0.453 219 L N 0.503 121.613 121.223 -0.188 0.000 2.046 219 L HA -0.174 4.166 4.340 0.001 0.000 0.208 219 L C 1.958 178.624 176.870 -0.341 0.000 1.077 219 L CA 1.591 56.267 54.840 -0.273 0.000 0.747 219 L CB -0.270 41.583 42.059 -0.343 0.000 0.896 219 L HN 0.178 nan 8.230 nan 0.000 0.432 220 L N -1.189 119.863 121.223 -0.285 0.000 2.083 220 L HA -0.233 4.108 4.340 0.001 0.000 0.209 220 L C 2.601 179.418 176.870 -0.087 0.000 1.083 220 L CA 1.329 56.053 54.840 -0.192 0.000 0.752 220 L CB -0.624 41.388 42.059 -0.079 0.000 0.899 220 L HN 0.414 nan 8.230 nan 0.000 0.433 221 Q N 0.022 119.776 119.800 -0.078 0.000 2.016 221 Q HA -0.204 4.136 4.340 0.001 0.000 0.200 221 Q C 2.122 178.101 176.000 -0.034 0.000 0.978 221 Q CA 1.462 57.244 55.803 -0.034 0.000 0.833 221 Q CB -0.056 28.663 28.738 -0.031 0.000 0.895 221 Q HN 0.493 nan 8.270 nan 0.000 0.427 222 E N 0.137 120.299 120.200 -0.063 0.000 2.160 222 E HA -0.154 4.197 4.350 0.001 0.000 0.195 222 E C 1.431 178.013 176.600 -0.029 0.000 0.991 222 E CA 0.664 57.035 56.400 -0.048 0.000 0.810 222 E CB 0.156 29.817 29.700 -0.066 0.000 0.742 222 E HN 0.130 nan 8.360 nan 0.000 0.466 223 R N 0.564 121.034 120.500 -0.049 0.000 2.359 223 R HA 0.039 4.380 4.340 0.001 0.000 0.231 223 R C -0.329 176.022 176.300 0.085 0.000 0.913 223 R CA 0.133 56.248 56.100 0.026 0.000 1.075 223 R CB 0.167 30.468 30.300 0.002 0.000 1.087 223 R HN 0.084 nan 8.270 nan 0.000 0.515 224 D N 0.336 120.766 120.400 0.051 0.000 2.981 224 D HA -0.163 4.478 4.640 0.001 0.000 0.223 224 D C 0.854 177.209 176.300 0.092 0.000 1.151 224 D CA 0.562 54.601 54.000 0.066 0.000 0.827 224 D CB -0.633 40.207 40.800 0.067 0.000 1.101 224 D HN 0.187 nan 8.370 nan 0.000 0.426 225 I N -0.561 120.072 120.570 0.106 0.000 2.585 225 I HA -0.012 4.159 4.170 0.001 0.000 0.254 225 I C 1.677 177.853 176.117 0.099 0.000 1.129 225 I CA 1.033 62.412 61.300 0.131 0.000 1.455 225 I CB -0.477 37.640 38.000 0.196 0.000 1.111 225 I HN 0.116 nan 8.210 nan 0.000 0.433 226 V N 0.000 119.959 119.914 0.075 0.000 2.409 226 V HA 0.000 4.121 4.120 0.001 0.000 0.244 226 V CA 0.000 62.345 62.300 0.075 0.000 1.235 226 V CB 0.000 31.875 31.823 0.087 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556