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 3fm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDDGRTTA NAAccILFPI LDDIQENLFD GAQcGEEVHE SLRLTFHDAI DATA SEQUENCE GFSPTLGGGG ADGSIIAFDT IETNFPANAG IDEIVSAQKP FVAKHNISAG DATA SEQUENCE DFIQFAGAVG VSNcPGGVRI PFFLGRPDAV AASPDHLVPE PFDSVDSILA DATA SEQUENCE RMGDAGFSPV EVVWLLASHS IAAAAKVDPS IPGTPFDSTP GVFDSQFFIE DATA SEQUENCE TQLKGRLFPG TADNKGEAQS PLQGEIRLQS DHLLARDPQT AcEWQSMVNN DATA SEQUENCE QPKIQNRFAA TMSKMALLGQ DKTKLIDcSD VIPTPPALVG AAHLPAGFSL DATA SEQUENCE SDVEQAcAAT PFPALTADP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 T N 1.550 116.123 114.554 0.031 0.000 2.797 2 T HA 0.573 4.923 4.350 0.001 0.000 0.279 2 T C 0.161 174.876 174.700 0.026 0.000 0.991 2 T CA -0.273 61.838 62.100 0.018 0.000 0.979 2 T CB 0.643 69.511 68.868 0.000 0.000 0.943 2 T HN 0.862 nan 8.240 nan 0.000 0.444 3 c N 1.516 120.128 118.600 0.020 0.000 2.352 3 c HA 0.344 4.914 4.570 0.001 0.000 0.387 3 c C 1.860 175.950 174.090 0.000 0.000 1.294 3 c CA -0.732 55.620 56.329 0.039 0.000 2.137 3 c CB 0.530 43.106 42.510 0.110 0.000 2.146 3 c HN 0.849 nan 8.230 nan 0.000 0.559 4 D N 0.919 121.329 120.400 0.017 0.000 2.264 4 D HA -0.099 4.542 4.640 0.001 0.000 0.208 4 D C 1.332 177.624 176.300 -0.014 0.000 0.966 4 D CA 1.317 55.321 54.000 0.007 0.000 0.864 4 D CB -0.290 40.523 40.800 0.022 0.000 0.933 4 D HN 0.757 nan 8.370 nan 0.000 0.499 5 D N -1.288 119.089 120.400 -0.038 0.000 2.349 5 D HA 0.104 4.744 4.640 0.001 0.000 0.214 5 D C 1.483 177.726 176.300 -0.094 0.000 1.063 5 D CA 0.707 54.670 54.000 -0.061 0.000 0.847 5 D CB 0.387 41.148 40.800 -0.064 0.000 0.933 5 D HN 0.204 nan 8.370 nan 0.000 0.513 6 G N 0.685 109.426 108.800 -0.099 0.000 2.213 6 G HA2 -0.270 3.690 3.960 0.001 0.000 0.226 6 G HA3 -0.270 3.690 3.960 0.001 0.000 0.226 6 G C 0.372 175.183 174.900 -0.148 0.000 0.992 6 G CA -0.225 44.817 45.100 -0.097 0.000 0.632 6 G HN 0.405 nan 8.290 nan 0.000 0.511 7 R N 1.401 121.736 120.500 -0.276 0.000 2.643 7 R HA 0.490 4.830 4.340 0.001 0.000 0.270 7 R C 0.553 176.709 176.300 -0.241 0.000 1.061 7 R CA 0.987 56.835 56.100 -0.421 0.000 1.107 7 R CB 0.421 30.094 30.300 -1.044 0.000 0.999 7 R HN 0.413 nan 8.270 nan 0.000 0.460 8 T N -1.624 112.872 114.554 -0.096 0.000 2.885 8 T HA 0.503 4.854 4.350 0.001 0.000 0.285 8 T C -0.221 174.585 174.700 0.178 0.000 1.019 8 T CA -0.795 61.332 62.100 0.045 0.000 1.010 8 T CB 2.182 71.062 68.868 0.020 0.000 1.022 8 T HN 0.514 nan 8.240 nan 0.000 0.466 9 T N -0.334 114.325 114.554 0.175 0.000 2.894 9 T HA 0.603 4.953 4.350 0.001 0.000 0.309 9 T C 1.275 176.021 174.700 0.077 0.000 1.208 9 T CA 0.019 62.212 62.100 0.156 0.000 1.016 9 T CB 1.212 70.190 68.868 0.184 0.000 1.192 9 T HN 0.904 nan 8.240 nan 0.000 0.491 10 A N 3.477 126.324 122.820 0.044 0.000 1.908 10 A HA 0.079 4.399 4.320 0.001 0.000 0.218 10 A C 0.737 178.332 177.584 0.018 0.000 1.181 10 A CA 1.299 53.349 52.037 0.023 0.000 0.627 10 A CB -0.842 18.162 19.000 0.006 0.000 0.818 10 A HN 0.853 nan 8.150 nan 0.000 0.445 11 N N -1.526 117.181 118.700 0.010 0.000 2.392 11 N HA 0.541 5.282 4.740 0.001 0.000 0.283 11 N C 0.556 176.076 175.510 0.016 0.000 1.003 11 N CA 0.209 53.263 53.050 0.007 0.000 0.892 11 N CB 1.744 40.226 38.487 -0.008 0.000 1.193 11 N HN 0.186 nan 8.380 nan 0.000 0.487 12 A N 2.103 124.936 122.820 0.023 0.000 1.978 12 A HA -0.146 4.174 4.320 0.001 0.000 0.220 12 A C 2.110 179.709 177.584 0.024 0.000 1.170 12 A CA 1.833 53.890 52.037 0.033 0.000 0.636 12 A CB -0.719 18.298 19.000 0.028 0.000 0.810 12 A HN 0.752 nan 8.150 nan 0.000 0.448 13 A N -1.241 121.584 122.820 0.008 0.000 2.125 13 A HA -0.119 4.202 4.320 0.001 0.000 0.219 13 A C 1.976 179.547 177.584 -0.022 0.000 1.156 13 A CA 1.445 53.480 52.037 -0.003 0.000 0.671 13 A CB -1.122 17.874 19.000 -0.006 0.000 0.794 13 A HN 0.621 nan 8.150 nan 0.000 0.459 14 c N -1.716 116.864 118.600 -0.032 0.000 2.522 14 c HA -0.021 4.549 4.570 0.001 0.000 0.271 14 c C 2.490 176.503 174.090 -0.129 0.000 1.425 14 c CA 0.071 56.346 56.329 -0.090 0.000 1.751 14 c CB -2.161 40.291 42.510 -0.097 0.000 1.775 14 c HN 0.758 nan 8.230 nan 0.000 0.557 15 c N 1.677 120.275 118.600 -0.003 0.000 2.432 15 c HA -0.077 4.493 4.570 0.001 0.000 0.280 15 c C 2.485 176.618 174.090 0.072 0.000 1.353 15 c CA 1.012 57.415 56.329 0.123 0.000 1.766 15 c CB -1.460 41.141 42.510 0.151 0.000 1.924 15 c HN 0.789 nan 8.230 nan 0.000 0.509 16 I N -1.244 119.318 120.570 -0.013 0.000 2.916 16 I HA -0.099 4.071 4.170 0.001 0.000 0.267 16 I C 1.915 177.964 176.117 -0.115 0.000 1.263 16 I CA 1.652 62.936 61.300 -0.026 0.000 1.471 16 I CB -0.517 37.465 38.000 -0.030 0.000 1.089 16 I HN 0.221 nan 8.210 nan 0.000 0.468 17 L N -0.494 120.578 121.223 -0.251 0.000 2.240 17 L HA -0.007 4.333 4.340 0.001 0.000 0.211 17 L C 2.250 178.959 176.870 -0.268 0.000 1.106 17 L CA 0.732 55.309 54.840 -0.438 0.000 0.793 17 L CB -0.455 41.215 42.059 -0.649 0.000 0.927 17 L HN 0.156 nan 8.230 nan 0.000 0.446 18 F N 0.671 120.600 119.950 -0.034 0.000 2.095 18 F HA -0.121 4.407 4.527 0.001 0.000 0.298 18 F C -0.173 175.636 175.800 0.014 0.000 1.104 18 F CA 1.291 59.298 58.000 0.012 0.000 1.232 18 F CB -2.077 36.931 39.000 0.013 0.000 0.987 18 F HN 0.106 nan 8.300 nan 0.000 0.475 19 P HA -0.120 nan 4.420 nan 0.000 0.218 19 P C 1.902 179.222 177.300 0.033 0.000 1.149 19 P CA 1.474 64.645 63.100 0.118 0.000 0.817 19 P CB -0.066 31.708 31.700 0.122 0.000 0.785 20 I N -1.238 119.257 120.570 -0.124 0.000 2.142 20 I HA -0.227 3.943 4.170 0.001 0.000 0.240 20 I C 2.330 178.487 176.117 0.066 0.000 1.078 20 I CA 1.018 62.179 61.300 -0.232 0.000 1.343 20 I CB -0.936 36.865 38.000 -0.333 0.000 1.046 20 I HN -0.082 nan 8.210 nan 0.000 0.405 21 L N 1.314 122.653 121.223 0.194 0.000 2.010 21 L HA -0.322 4.018 4.340 0.001 0.000 0.219 21 L C 2.005 178.925 176.870 0.084 0.000 1.077 21 L CA 2.215 57.150 54.840 0.158 0.000 0.773 21 L CB -0.746 41.437 42.059 0.206 0.000 0.892 21 L HN 0.218 nan 8.230 nan 0.000 0.436 22 D N -0.698 119.772 120.400 0.117 0.000 2.097 22 D HA -0.197 4.444 4.640 0.001 0.000 0.195 22 D C 1.905 178.264 176.300 0.099 0.000 0.989 22 D CA 1.448 55.509 54.000 0.102 0.000 0.827 22 D CB -0.396 40.471 40.800 0.111 0.000 0.966 22 D HN 0.488 nan 8.370 nan 0.000 0.456 23 D N 0.659 121.144 120.400 0.141 0.000 2.104 23 D HA -0.127 4.513 4.640 0.001 0.000 0.194 23 D C 2.260 178.657 176.300 0.161 0.000 0.994 23 D CA 0.814 54.954 54.000 0.233 0.000 0.830 23 D CB -0.192 40.864 40.800 0.425 0.000 0.959 23 D HN 0.396 nan 8.370 nan 0.000 0.452 24 I N -1.565 118.981 120.570 -0.040 0.000 2.439 24 I HA -0.149 4.021 4.170 0.001 0.000 0.251 24 I C 1.821 177.717 176.117 -0.370 0.000 1.139 24 I CA 0.810 61.864 61.300 -0.410 0.000 1.438 24 I CB -0.392 37.200 38.000 -0.679 0.000 1.085 24 I HN -0.086 nan 8.210 nan 0.000 0.427 25 Q N 1.325 121.057 119.800 -0.114 0.000 2.135 25 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 25 Q C 2.129 178.152 176.000 0.038 0.000 0.981 25 Q CA 1.600 57.423 55.803 0.033 0.000 0.856 25 Q CB -0.188 28.584 28.738 0.056 0.000 0.902 25 Q HN 0.655 nan 8.270 nan 0.000 0.425 26 E N 0.160 120.378 120.200 0.031 0.000 2.042 26 E HA -0.015 4.336 4.350 0.001 0.000 0.189 26 E C 1.545 178.179 176.600 0.056 0.000 0.974 26 E CA 0.658 57.089 56.400 0.053 0.000 0.806 26 E CB -0.016 29.724 29.700 0.067 0.000 0.769 26 E HN 0.375 nan 8.360 nan 0.000 0.451 27 N N 0.047 118.795 118.700 0.080 0.000 2.356 27 N HA -0.018 4.723 4.740 0.001 0.000 0.178 27 N C 1.675 177.272 175.510 0.145 0.000 1.075 27 N CA 0.155 53.299 53.050 0.157 0.000 0.889 27 N CB 0.556 39.208 38.487 0.276 0.000 0.999 27 N HN 0.057 nan 8.380 nan 0.000 0.464 28 L N -0.550 120.600 121.223 -0.122 0.000 2.286 28 L HA 0.295 4.636 4.340 0.001 0.000 0.203 28 L C 0.489 177.209 176.870 -0.251 0.000 1.068 28 L CA 1.190 55.813 54.840 -0.362 0.000 0.811 28 L CB -0.160 41.299 42.059 -1.000 0.000 0.989 28 L HN -0.164 nan 8.230 nan 0.000 0.467 29 F N 0.473 120.386 119.950 -0.061 0.000 2.639 29 F HA 0.296 4.824 4.527 0.001 0.000 0.300 29 F C 0.245 176.014 175.800 -0.051 0.000 1.109 29 F CA -1.040 56.914 58.000 -0.078 0.000 1.335 29 F CB -0.916 38.015 39.000 -0.114 0.000 1.014 29 F HN 0.043 nan 8.300 nan 0.000 0.537 30 D N 0.268 120.735 120.400 0.112 0.000 2.870 30 D HA -0.148 4.492 4.640 0.001 0.000 0.228 30 D C 1.261 177.597 176.300 0.060 0.000 1.147 30 D CA 1.363 55.405 54.000 0.070 0.000 0.757 30 D CB -1.448 39.384 40.800 0.053 0.000 1.091 30 D HN 0.608 nan 8.370 nan 0.000 0.429 31 G N -0.963 107.877 108.800 0.067 0.000 2.325 31 G HA2 0.148 4.109 3.960 0.001 0.000 0.248 31 G HA3 0.148 4.109 3.960 0.001 0.000 0.248 31 G C 0.712 175.643 174.900 0.052 0.000 1.108 31 G CA 0.767 45.898 45.100 0.052 0.000 0.881 31 G HN 1.733 nan 8.290 nan 0.000 0.494 32 A N -1.629 121.243 122.820 0.087 0.000 2.822 32 A HA -0.131 4.189 4.320 0.001 0.000 0.287 32 A C 0.963 178.547 177.584 -0.000 0.000 1.479 32 A CA 2.245 54.318 52.037 0.060 0.000 0.779 32 A CB -1.275 17.742 19.000 0.027 0.000 1.022 32 A HN 1.413 nan 8.150 nan 0.000 0.532 33 Q N -1.200 118.603 119.800 0.004 0.000 2.260 33 Q HA 0.378 4.718 4.340 0.001 0.000 0.238 33 Q C 0.570 176.489 176.000 -0.135 0.000 0.948 33 Q CA 0.079 55.854 55.803 -0.047 0.000 0.895 33 Q CB 1.380 30.102 28.738 -0.026 0.000 1.218 33 Q HN 0.986 nan 8.270 nan 0.000 0.470 34 c N 2.361 120.881 118.600 -0.132 0.000 2.560 34 c HA 0.612 5.182 4.570 0.001 0.000 0.506 34 c C 0.652 174.615 174.090 -0.212 0.000 1.116 34 c CA -0.245 55.980 56.329 -0.174 0.000 1.425 34 c CB -1.668 40.794 42.510 -0.081 0.000 1.543 34 c HN 0.772 nan 8.230 nan 0.000 0.586 35 G N 0.963 109.567 108.800 -0.326 0.000 3.122 35 G HA2 0.255 4.216 3.960 0.001 0.000 0.180 35 G HA3 0.255 4.216 3.960 0.001 0.000 0.180 35 G C 0.704 175.133 174.900 -0.785 0.000 1.279 35 G CA 0.187 45.029 45.100 -0.431 0.000 0.987 35 G HN 0.526 nan 8.290 nan 0.000 0.589 36 E N -0.141 119.793 120.200 -0.444 0.000 2.108 36 E HA -0.256 4.094 4.350 0.001 0.000 0.203 36 E C 1.989 178.488 176.600 -0.169 0.000 1.022 36 E CA 2.142 58.376 56.400 -0.276 0.000 0.823 36 E CB -0.082 29.566 29.700 -0.085 0.000 0.744 36 E HN 0.490 nan 8.360 nan 0.000 0.456 37 E N -0.051 120.114 120.200 -0.057 0.000 2.152 37 E HA -0.083 4.267 4.350 0.001 0.000 0.192 37 E C 2.112 178.802 176.600 0.150 0.000 0.983 37 E CA 0.907 57.377 56.400 0.116 0.000 0.818 37 E CB 0.023 29.869 29.700 0.244 0.000 0.758 37 E HN 0.130 nan 8.360 nan 0.000 0.467 38 V N 1.030 120.864 119.914 -0.134 0.000 2.343 38 V HA -0.307 3.814 4.120 0.001 0.000 0.247 38 V C 1.813 177.871 176.094 -0.060 0.000 1.051 38 V CA 2.168 64.256 62.300 -0.353 0.000 1.036 38 V CB -0.681 30.816 31.823 -0.545 0.000 0.654 38 V HN 0.417 nan 8.190 nan 0.000 0.451 39 H N -0.034 118.993 119.070 -0.072 0.000 2.321 39 H HA -0.149 4.407 4.556 0.001 0.000 0.300 39 H C 2.433 177.760 175.328 -0.002 0.000 1.087 39 H CA 1.563 57.583 56.048 -0.048 0.000 1.319 39 H CB 0.072 29.790 29.762 -0.073 0.000 1.379 39 H HN 0.495 nan 8.280 nan 0.000 0.501 40 E N 0.611 120.889 120.200 0.131 0.000 2.072 40 E HA -0.118 4.233 4.350 0.001 0.000 0.191 40 E C 2.427 179.091 176.600 0.106 0.000 0.985 40 E CA 1.129 57.586 56.400 0.095 0.000 0.801 40 E CB 0.049 29.794 29.700 0.075 0.000 0.750 40 E HN 0.272 nan 8.360 nan 0.000 0.452 41 S N 1.014 116.794 115.700 0.133 0.000 2.368 41 S HA -0.137 4.334 4.470 0.001 0.000 0.225 41 S C 1.897 176.570 174.600 0.123 0.000 1.030 41 S CA 0.649 58.936 58.200 0.146 0.000 0.999 41 S CB -0.189 63.150 63.200 0.231 0.000 0.844 41 S HN 0.127 nan 8.310 nan 0.000 0.459 42 L N 2.246 123.534 121.223 0.108 0.000 2.017 42 L HA -0.017 4.323 4.340 0.001 0.000 0.208 42 L C 2.346 179.334 176.870 0.196 0.000 1.073 42 L CA 1.732 56.653 54.840 0.135 0.000 0.745 42 L CB -0.627 41.511 42.059 0.131 0.000 0.894 42 L HN 0.153 nan 8.230 nan 0.000 0.432 43 R N -0.935 119.675 120.500 0.184 0.000 2.096 43 R HA -0.229 4.111 4.340 0.001 0.000 0.240 43 R C 2.306 178.750 176.300 0.241 0.000 1.139 43 R CA 2.070 58.304 56.100 0.224 0.000 0.952 43 R CB -0.582 29.776 30.300 0.097 0.000 0.854 43 R HN 0.384 nan 8.270 nan 0.000 0.436 44 L N 1.024 122.335 121.223 0.147 0.000 2.043 44 L HA -0.208 4.133 4.340 0.001 0.000 0.212 44 L C 2.516 179.516 176.870 0.217 0.000 1.075 44 L CA 2.590 57.523 54.840 0.155 0.000 0.752 44 L CB -0.942 41.196 42.059 0.131 0.000 0.891 44 L HN 0.471 nan 8.230 nan 0.000 0.432 45 T N -3.404 111.280 114.554 0.217 0.000 2.720 45 T HA -0.292 4.058 4.350 0.001 0.000 0.268 45 T C 1.853 176.718 174.700 0.274 0.000 1.037 45 T CA 1.650 63.879 62.100 0.214 0.000 1.144 45 T CB -1.059 67.915 68.868 0.176 0.000 0.864 45 T HN 0.315 nan 8.240 nan 0.000 0.444 46 F N 2.030 122.089 119.950 0.182 0.000 2.098 46 F HA 0.033 4.560 4.527 0.001 0.000 0.294 46 F C 2.553 178.484 175.800 0.217 0.000 1.107 46 F CA 1.294 59.402 58.000 0.180 0.000 1.234 46 F CB -0.673 38.442 39.000 0.191 0.000 1.002 46 F HN 0.259 nan 8.300 nan 0.000 0.472 47 H N -1.134 117.927 119.070 -0.016 0.000 2.422 47 H HA -0.174 4.383 4.556 0.001 0.000 0.298 47 H C 1.658 176.963 175.328 -0.037 0.000 1.098 47 H CA 1.374 57.355 56.048 -0.112 0.000 1.315 47 H CB -0.194 29.592 29.762 0.040 0.000 1.382 47 H HN 0.334 nan 8.280 nan 0.000 0.523 48 D N 0.567 121.063 120.400 0.160 0.000 2.084 48 D HA -0.080 4.561 4.640 0.001 0.000 0.196 48 D C 2.362 178.723 176.300 0.101 0.000 0.985 48 D CA 1.337 55.419 54.000 0.136 0.000 0.826 48 D CB -0.171 40.723 40.800 0.155 0.000 0.978 48 D HN 0.285 nan 8.370 nan 0.000 0.456 49 A N 0.099 122.975 122.820 0.093 0.000 1.898 49 A HA -0.081 4.239 4.320 0.001 0.000 0.216 49 A C 2.228 179.860 177.584 0.079 0.000 1.181 49 A CA 0.940 53.035 52.037 0.096 0.000 0.620 49 A CB -0.755 18.324 19.000 0.133 0.000 0.819 49 A HN 0.346 nan 8.150 nan 0.000 0.442 50 I N 0.521 121.051 120.570 -0.067 0.000 3.241 50 I HA -0.001 4.170 4.170 0.001 0.000 0.280 50 I C 1.494 177.622 176.117 0.020 0.000 1.320 50 I CA 0.412 61.666 61.300 -0.077 0.000 1.413 50 I CB -0.370 37.340 38.000 -0.483 0.000 1.060 50 I HN 0.185 nan 8.210 nan 0.000 0.500 51 G N 0.681 109.518 108.800 0.062 0.000 3.213 51 G HA2 0.204 4.165 3.960 0.001 0.000 0.263 51 G HA3 0.204 4.165 3.960 0.001 0.000 0.263 51 G C -0.697 174.327 174.900 0.207 0.000 0.829 51 G CA -0.092 45.073 45.100 0.108 0.000 1.983 51 G HN 0.209 nan 8.290 nan 0.000 0.616 52 F N 1.460 121.423 119.950 0.021 0.000 2.722 52 F HA 0.572 5.099 4.527 0.001 0.000 0.336 52 F C -0.836 174.978 175.800 0.023 0.000 1.216 52 F CA -1.007 57.011 58.000 0.030 0.000 1.065 52 F CB 1.895 40.922 39.000 0.045 0.000 1.325 52 F HN 0.139 nan 8.300 nan 0.000 0.524 53 S N 7.304 122.684 115.700 -0.534 0.000 2.649 53 S HA 0.465 4.936 4.470 0.001 0.000 0.274 53 S C -2.467 171.874 174.600 -0.432 0.000 1.176 53 S CA -1.138 56.844 58.200 -0.362 0.000 0.988 53 S CB 1.842 64.950 63.200 -0.154 0.000 1.071 53 S HN 0.385 nan 8.310 nan 0.000 0.478 54 P HA -0.059 nan 4.420 nan 0.000 0.216 54 P C 1.369 178.567 177.300 -0.171 0.000 1.150 54 P CA 1.263 64.201 63.100 -0.271 0.000 0.843 54 P CB 0.173 31.778 31.700 -0.157 0.000 0.787 55 T N -1.397 113.077 114.554 -0.133 0.000 2.894 55 T HA 0.071 4.422 4.350 0.001 0.000 0.258 55 T C 1.395 176.043 174.700 -0.088 0.000 1.043 55 T CA 0.900 62.946 62.100 -0.090 0.000 1.141 55 T CB -0.366 68.462 68.868 -0.066 0.000 0.873 55 T HN 0.007 nan 8.240 nan 0.000 0.449 56 L N -0.489 120.674 121.223 -0.101 0.000 2.638 56 L HA 0.426 4.766 4.340 0.001 0.000 0.232 56 L C 1.360 178.177 176.870 -0.088 0.000 1.099 56 L CA -0.067 54.725 54.840 -0.080 0.000 0.883 56 L CB -0.098 41.925 42.059 -0.061 0.000 1.136 56 L HN 0.424 nan 8.230 nan 0.000 0.492 57 G N 0.041 108.761 108.800 -0.133 0.000 2.500 57 G HA2 0.253 4.214 3.960 0.001 0.000 0.209 57 G HA3 0.253 4.214 3.960 0.001 0.000 0.209 57 G C -0.016 174.819 174.900 -0.108 0.000 1.283 57 G CA -0.336 44.691 45.100 -0.122 0.000 0.960 57 G HN 0.765 nan 8.290 nan 0.000 0.528 58 G N -2.088 106.692 108.800 -0.035 0.000 2.895 58 G HA2 0.479 4.440 3.960 0.001 0.000 0.686 58 G HA3 0.479 4.440 3.960 0.001 0.000 0.686 58 G C 0.957 175.931 174.900 0.123 0.000 1.108 58 G CA 0.866 45.994 45.100 0.046 0.000 0.761 58 G HN 2.422 nan 8.290 nan 0.000 0.611 59 G N 0.495 109.408 108.800 0.189 0.000 3.284 59 G HA2 0.640 4.601 3.960 0.001 0.000 0.236 59 G HA3 0.640 4.601 3.960 0.001 0.000 0.236 59 G C 1.600 176.686 174.900 0.311 0.000 1.158 59 G CA 1.538 46.789 45.100 0.252 0.000 0.774 59 G HN 2.604 nan 8.290 nan 0.000 0.545 60 G N 0.211 109.227 108.800 0.360 0.000 2.531 60 G HA2 0.119 4.079 3.960 0.001 0.000 0.274 60 G HA3 0.119 4.079 3.960 0.001 0.000 0.274 60 G C 0.693 175.672 174.900 0.131 0.000 1.159 60 G CA 0.124 45.360 45.100 0.226 0.000 0.969 60 G HN 1.404 nan 8.290 nan 0.000 0.554 61 A N 1.302 124.161 122.820 0.065 0.000 2.915 61 A HA 0.536 4.857 4.320 0.001 0.000 0.292 61 A C 0.876 178.521 177.584 0.101 0.000 1.632 61 A CA 1.209 53.300 52.037 0.090 0.000 1.337 61 A CB -0.467 18.577 19.000 0.072 0.000 1.111 61 A HN 1.224 nan 8.150 nan 0.000 0.569 62 D N 0.166 120.642 120.400 0.126 0.000 2.525 62 D HA 0.212 4.853 4.640 0.001 0.000 0.231 62 D C 0.937 177.315 176.300 0.130 0.000 1.216 62 D CA 0.622 54.698 54.000 0.126 0.000 0.813 62 D CB -0.437 40.450 40.800 0.143 0.000 1.108 62 D HN 1.022 nan 8.370 nan 0.000 0.524 63 G N 0.966 109.848 108.800 0.137 0.000 2.157 63 G HA2 -0.366 3.594 3.960 0.001 0.000 0.248 63 G HA3 -0.366 3.594 3.960 0.001 0.000 0.248 63 G C 1.220 176.180 174.900 0.101 0.000 0.979 63 G CA 0.951 46.122 45.100 0.119 0.000 0.650 63 G HN 0.726 nan 8.290 nan 0.000 0.529 64 S N -0.350 115.450 115.700 0.166 0.000 2.419 64 S HA 0.061 4.532 4.470 0.001 0.000 0.233 64 S C 2.197 176.922 174.600 0.208 0.000 1.016 64 S CA 1.330 59.692 58.200 0.270 0.000 0.974 64 S CB -0.124 63.288 63.200 0.353 0.000 0.786 64 S HN 0.908 nan 8.310 nan 0.000 0.492 65 I N 0.343 121.002 120.570 0.147 0.000 2.676 65 I HA 0.044 4.214 4.170 0.001 0.000 0.259 65 I C 1.831 177.987 176.117 0.064 0.000 1.194 65 I CA 0.840 62.204 61.300 0.108 0.000 1.473 65 I CB -0.007 38.064 38.000 0.119 0.000 1.096 65 I HN 0.317 nan 8.210 nan 0.000 0.443 66 I N 0.253 120.852 120.570 0.048 0.000 2.385 66 I HA -0.089 4.081 4.170 0.001 0.000 0.244 66 I C 2.663 178.731 176.117 -0.081 0.000 1.089 66 I CA 0.978 62.279 61.300 0.002 0.000 1.410 66 I CB -0.498 37.514 38.000 0.020 0.000 1.117 66 I HN 0.135 nan 8.210 nan 0.000 0.429 67 A N 0.719 123.432 122.820 -0.178 0.000 1.978 67 A HA -0.139 4.181 4.320 0.001 0.000 0.220 67 A C 1.179 178.395 177.584 -0.612 0.000 1.170 67 A CA 1.622 53.383 52.037 -0.461 0.000 0.636 67 A CB -0.575 18.010 19.000 -0.693 0.000 0.810 67 A HN 0.437 nan 8.150 nan 0.000 0.448 68 F N 0.434 120.385 119.950 0.001 0.000 2.831 68 F HA 0.179 4.706 4.527 0.001 0.000 0.355 68 F C 0.956 176.722 175.800 -0.056 0.000 1.341 68 F CA -1.071 56.918 58.000 -0.019 0.000 1.201 68 F CB 0.375 39.371 39.000 -0.007 0.000 1.058 68 F HN 0.312 nan 8.300 nan 0.000 0.514 69 D N -1.677 118.750 120.400 0.044 0.000 2.178 69 D HA -0.150 4.491 4.640 0.001 0.000 0.202 69 D C 1.618 177.899 176.300 -0.030 0.000 0.974 69 D CA 1.363 55.361 54.000 -0.003 0.000 0.841 69 D CB -0.732 40.061 40.800 -0.010 0.000 0.953 69 D HN 0.197 nan 8.370 nan 0.000 0.478 70 T N 0.946 115.499 114.554 -0.001 0.000 2.788 70 T HA -0.068 4.283 4.350 0.001 0.000 0.268 70 T C 1.906 176.572 174.700 -0.058 0.000 1.044 70 T CA 0.759 62.851 62.100 -0.014 0.000 1.139 70 T CB 0.057 68.935 68.868 0.016 0.000 0.867 70 T HN 0.127 nan 8.240 nan 0.000 0.454 71 I N 1.370 121.900 120.570 -0.066 0.000 2.206 71 I HA 0.005 4.176 4.170 0.001 0.000 0.239 71 I C 2.468 178.250 176.117 -0.557 0.000 1.078 71 I CA 1.207 62.405 61.300 -0.170 0.000 1.367 71 I CB -1.254 36.699 38.000 -0.078 0.000 1.078 71 I HN 0.315 nan 8.210 nan 0.000 0.413 72 E N 0.561 120.429 120.200 -0.553 0.000 2.106 72 E HA -0.158 4.192 4.350 0.001 0.000 0.192 72 E C 1.962 178.175 176.600 -0.644 0.000 0.984 72 E CA 1.812 57.652 56.400 -0.933 0.000 0.806 72 E CB -0.094 29.419 29.700 -0.311 0.000 0.750 72 E HN 0.572 nan 8.360 nan 0.000 0.458 73 T N -0.961 113.420 114.554 -0.289 0.000 3.085 73 T HA 0.034 4.385 4.350 0.001 0.000 0.263 73 T C 1.361 176.014 174.700 -0.079 0.000 1.127 73 T CA 0.367 62.397 62.100 -0.117 0.000 1.103 73 T CB 0.011 68.852 68.868 -0.045 0.000 0.921 73 T HN -0.040 nan 8.240 nan 0.000 0.510 74 N N 0.511 119.126 118.700 -0.142 0.000 2.336 74 N HA 0.147 4.888 4.740 0.001 0.000 0.189 74 N C -0.663 174.919 175.510 0.120 0.000 1.113 74 N CA 0.005 53.047 53.050 -0.014 0.000 0.858 74 N CB -0.046 38.441 38.487 -0.000 0.000 0.970 74 N HN 0.348 nan 8.380 nan 0.000 0.471 75 F N 1.500 121.467 119.950 0.029 0.000 2.529 75 F HA 0.171 4.699 4.527 0.001 0.000 0.365 75 F C -0.975 174.844 175.800 0.033 0.000 1.102 75 F CA -2.379 55.621 58.000 0.001 0.000 1.271 75 F CB -0.223 38.761 39.000 -0.027 0.000 1.120 75 F HN -0.093 nan 8.300 nan 0.000 0.579 76 P HA -0.215 nan 4.420 nan 0.000 0.216 76 P C 1.293 178.712 177.300 0.197 0.000 1.153 76 P CA 2.393 65.600 63.100 0.178 0.000 0.858 76 P CB 0.096 31.893 31.700 0.162 0.000 0.789 77 A N -1.127 121.801 122.820 0.180 0.000 2.216 77 A HA -0.106 4.214 4.320 0.001 0.000 0.214 77 A C 1.690 179.443 177.584 0.282 0.000 1.160 77 A CA 1.194 53.336 52.037 0.176 0.000 0.725 77 A CB -0.983 18.059 19.000 0.069 0.000 0.784 77 A HN 0.131 nan 8.150 nan 0.000 0.472 78 N N 0.246 119.117 118.700 0.284 0.000 2.251 78 N HA 0.246 4.987 4.740 0.001 0.000 0.217 78 N C 0.270 175.883 175.510 0.171 0.000 1.124 78 N CA 0.556 53.780 53.050 0.290 0.000 0.843 78 N CB 0.131 38.762 38.487 0.241 0.000 1.024 78 N HN 0.404 nan 8.380 nan 0.000 0.501 79 A N -0.054 122.868 122.820 0.169 0.000 2.566 79 A HA 0.387 4.708 4.320 0.001 0.000 0.245 79 A C 1.476 179.116 177.584 0.093 0.000 1.056 79 A CA 0.931 53.042 52.037 0.123 0.000 0.757 79 A CB -0.402 18.679 19.000 0.135 0.000 0.979 79 A HN 0.475 nan 8.150 nan 0.000 0.508 80 G N 1.552 110.391 108.800 0.065 0.000 2.176 80 G HA2 -0.261 3.700 3.960 0.001 0.000 0.253 80 G HA3 -0.261 3.700 3.960 0.001 0.000 0.253 80 G C 0.720 175.635 174.900 0.025 0.000 0.979 80 G CA 0.632 45.759 45.100 0.045 0.000 0.641 80 G HN 1.196 nan 8.290 nan 0.000 0.530 81 I N 1.703 122.285 120.570 0.020 0.000 3.030 81 I HA 0.132 4.303 4.170 0.001 0.000 0.270 81 I C 2.257 178.384 176.117 0.017 0.000 1.211 81 I CA 1.565 62.862 61.300 -0.004 0.000 1.479 81 I CB -0.020 37.966 38.000 -0.022 0.000 1.105 81 I HN 0.262 nan 8.210 nan 0.000 0.447 82 D N 0.364 120.777 120.400 0.022 0.000 2.221 82 D HA -0.306 4.334 4.640 0.001 0.000 0.204 82 D C 1.791 178.106 176.300 0.025 0.000 0.982 82 D CA 1.375 55.387 54.000 0.020 0.000 0.857 82 D CB -0.672 40.137 40.800 0.015 0.000 0.934 82 D HN 0.608 nan 8.370 nan 0.000 0.475 83 E N 0.027 120.243 120.200 0.027 0.000 2.051 83 E HA -0.198 4.152 4.350 0.001 0.000 0.192 83 E C 2.008 178.634 176.600 0.044 0.000 0.991 83 E CA 0.676 57.095 56.400 0.032 0.000 0.799 83 E CB -0.179 29.539 29.700 0.030 0.000 0.748 83 E HN 0.255 nan 8.360 nan 0.000 0.449 84 I N 0.704 121.303 120.570 0.049 0.000 2.353 84 I HA -0.174 3.997 4.170 0.001 0.000 0.248 84 I C 2.180 178.346 176.117 0.082 0.000 1.119 84 I CA 0.735 62.078 61.300 0.071 0.000 1.417 84 I CB -0.186 37.858 38.000 0.074 0.000 1.078 84 I HN 0.015 nan 8.210 nan 0.000 0.421 85 V N 0.051 120.004 119.914 0.064 0.000 2.343 85 V HA -0.278 3.843 4.120 0.001 0.000 0.247 85 V C 2.578 178.702 176.094 0.049 0.000 1.051 85 V CA 2.146 64.483 62.300 0.062 0.000 1.036 85 V CB -0.829 31.019 31.823 0.042 0.000 0.654 85 V HN 0.441 nan 8.190 nan 0.000 0.451 86 S N 0.139 115.862 115.700 0.038 0.000 2.368 86 S HA -0.136 4.334 4.470 0.001 0.000 0.224 86 S C 2.226 176.852 174.600 0.043 0.000 1.029 86 S CA 1.284 59.499 58.200 0.026 0.000 0.988 86 S CB -0.484 62.726 63.200 0.016 0.000 0.838 86 S HN 0.656 nan 8.310 nan 0.000 0.462 87 A N 1.233 124.098 122.820 0.075 0.000 1.940 87 A HA -0.178 4.143 4.320 0.001 0.000 0.219 87 A C 2.087 179.812 177.584 0.235 0.000 1.176 87 A CA 1.383 53.499 52.037 0.131 0.000 0.631 87 A CB -0.462 18.617 19.000 0.133 0.000 0.814 87 A HN 0.540 nan 8.150 nan 0.000 0.446 88 Q N -0.986 118.930 119.800 0.194 0.000 2.250 88 Q HA -0.017 4.323 4.340 0.001 0.000 0.200 88 Q C 1.908 177.946 176.000 0.063 0.000 0.941 88 Q CA 0.705 56.649 55.803 0.234 0.000 0.872 88 Q CB -0.034 28.849 28.738 0.241 0.000 0.965 88 Q HN 0.639 nan 8.270 nan 0.000 0.480 89 K N 0.594 121.003 120.400 0.015 0.000 2.059 89 K HA -0.185 4.135 4.320 0.001 0.000 0.212 89 K C -0.875 175.656 176.600 -0.116 0.000 1.050 89 K CA 1.689 57.940 56.287 -0.061 0.000 0.927 89 K CB -0.823 31.648 32.500 -0.048 0.000 0.714 89 K HN 0.149 nan 8.250 nan 0.000 0.447 90 P HA -0.117 nan 4.420 nan 0.000 0.220 90 P C 0.856 177.968 177.300 -0.314 0.000 1.148 90 P CA 1.168 64.122 63.100 -0.244 0.000 0.803 90 P CB 0.001 31.506 31.700 -0.326 0.000 0.782 91 F N -0.878 118.915 119.950 -0.262 0.000 2.146 91 F HA -0.137 4.390 4.527 0.001 0.000 0.298 91 F C 2.313 177.892 175.800 -0.369 0.000 1.096 91 F CA 0.984 58.818 58.000 -0.276 0.000 1.275 91 F CB -1.392 37.384 39.000 -0.372 0.000 1.008 91 F HN -0.284 nan 8.300 nan 0.000 0.480 92 V N 0.010 119.696 119.914 -0.381 0.000 2.343 92 V HA -0.289 3.832 4.120 0.001 0.000 0.247 92 V C 2.565 178.584 176.094 -0.125 0.000 1.051 92 V CA 1.743 63.876 62.300 -0.277 0.000 1.036 92 V CB -1.382 30.293 31.823 -0.247 0.000 0.654 92 V HN 0.358 nan 8.190 nan 0.000 0.451 93 A N -0.028 122.708 122.820 -0.141 0.000 1.933 93 A HA -0.244 4.076 4.320 0.001 0.000 0.218 93 A C 2.368 179.873 177.584 -0.132 0.000 1.175 93 A CA 2.131 54.096 52.037 -0.120 0.000 0.628 93 A CB -0.418 18.507 19.000 -0.126 0.000 0.814 93 A HN 0.557 nan 8.150 nan 0.000 0.444 94 K N -1.302 118.981 120.400 -0.194 0.000 2.076 94 K HA -0.077 4.244 4.320 0.001 0.000 0.204 94 K C 0.489 176.915 176.600 -0.290 0.000 1.051 94 K CA 0.629 56.739 56.287 -0.294 0.000 0.949 94 K CB -0.177 32.045 32.500 -0.463 0.000 0.726 94 K HN 0.599 nan 8.250 nan 0.000 0.443 95 H N -0.419 118.639 119.070 -0.019 0.000 2.530 95 H HA 0.085 4.641 4.556 0.001 0.000 0.342 95 H C -0.363 174.969 175.328 0.006 0.000 1.312 95 H CA -0.369 55.690 56.048 0.017 0.000 1.376 95 H CB 1.071 30.878 29.762 0.075 0.000 1.692 95 H HN 0.067 nan 8.280 nan 0.000 0.622 96 N N 0.995 119.799 118.700 0.174 0.000 2.761 96 N HA 0.164 4.904 4.740 0.001 0.000 0.317 96 N C -0.887 174.668 175.510 0.075 0.000 1.546 96 N CA -0.233 52.869 53.050 0.087 0.000 1.015 96 N CB -0.631 37.894 38.487 0.064 0.000 1.343 96 N HN 0.470 nan 8.380 nan 0.000 0.504 97 I N -2.170 118.460 120.570 0.099 0.000 2.828 97 I HA 0.639 4.810 4.170 0.001 0.000 0.302 97 I C 0.038 176.220 176.117 0.109 0.000 1.101 97 I CA -1.121 60.234 61.300 0.092 0.000 1.031 97 I CB 1.914 39.963 38.000 0.083 0.000 1.231 97 I HN 0.065 nan 8.210 nan 0.000 0.427 98 S N 3.587 119.349 115.700 0.102 0.000 2.573 98 S HA 0.312 4.783 4.470 0.001 0.000 0.277 98 S C 1.312 176.001 174.600 0.149 0.000 1.346 98 S CA 0.018 58.276 58.200 0.097 0.000 1.034 98 S CB 1.455 64.705 63.200 0.084 0.000 0.879 98 S HN 1.075 nan 8.310 nan 0.000 0.528 99 A N 3.370 126.256 122.820 0.110 0.000 1.917 99 A HA 0.016 4.336 4.320 0.001 0.000 0.219 99 A C 2.223 179.930 177.584 0.206 0.000 1.182 99 A CA 2.045 54.166 52.037 0.141 0.000 0.633 99 A CB -1.857 17.179 19.000 0.060 0.000 0.819 99 A HN 1.200 nan 8.150 nan 0.000 0.448 100 G N -0.504 108.395 108.800 0.164 0.000 2.433 100 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 100 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 100 G C 1.191 176.224 174.900 0.222 0.000 1.186 100 G CA 1.216 46.419 45.100 0.172 0.000 0.779 100 G HN 0.448 nan 8.290 nan 0.000 0.543 101 D N -0.062 120.476 120.400 0.231 0.000 2.104 101 D HA -0.126 4.514 4.640 0.001 0.000 0.194 101 D C 1.975 178.495 176.300 0.366 0.000 0.994 101 D CA 0.640 54.835 54.000 0.326 0.000 0.830 101 D CB -0.431 40.523 40.800 0.257 0.000 0.959 101 D HN 0.263 nan 8.370 nan 0.000 0.452 102 F N 0.951 121.008 119.950 0.178 0.000 2.134 102 F HA -0.113 4.414 4.527 0.001 0.000 0.299 102 F C 2.170 178.065 175.800 0.158 0.000 1.097 102 F CA 1.050 59.142 58.000 0.152 0.000 1.264 102 F CB -0.134 38.931 39.000 0.109 0.000 1.001 102 F HN -0.085 nan 8.300 nan 0.000 0.479 103 I N -0.161 120.575 120.570 0.277 0.000 2.179 103 I HA -0.300 3.871 4.170 0.001 0.000 0.242 103 I C 2.313 178.486 176.117 0.093 0.000 1.088 103 I CA 0.996 62.406 61.300 0.182 0.000 1.357 103 I CB -0.552 37.577 38.000 0.215 0.000 1.051 103 I HN 0.176 nan 8.210 nan 0.000 0.409 104 Q N -0.035 119.874 119.800 0.180 0.000 2.119 104 Q HA -0.181 4.159 4.340 0.001 0.000 0.201 104 Q C 2.084 178.136 176.000 0.086 0.000 0.972 104 Q CA 1.548 57.480 55.803 0.215 0.000 0.847 104 Q CB -0.605 28.360 28.738 0.378 0.000 0.903 104 Q HN 0.438 nan 8.270 nan 0.000 0.433 105 F N 1.422 121.206 119.950 -0.277 0.000 2.051 105 F HA -0.158 4.369 4.527 0.001 0.000 0.296 105 F C 2.219 177.682 175.800 -0.562 0.000 1.122 105 F CA 1.403 58.896 58.000 -0.845 0.000 1.201 105 F CB -0.639 37.769 39.000 -0.987 0.000 0.978 105 F HN 0.054 nan 8.300 nan 0.000 0.472 106 A N 0.430 122.883 122.820 -0.611 0.000 1.892 106 A HA -0.164 4.157 4.320 0.001 0.000 0.218 106 A C 2.535 180.024 177.584 -0.159 0.000 1.188 106 A CA 2.081 53.828 52.037 -0.483 0.000 0.631 106 A CB -1.893 16.777 19.000 -0.550 0.000 0.822 106 A HN 0.558 nan 8.150 nan 0.000 0.447 107 G N -0.729 108.001 108.800 -0.117 0.000 2.476 107 G HA2 -0.073 3.888 3.960 0.001 0.000 0.218 107 G HA3 -0.073 3.888 3.960 0.001 0.000 0.218 107 G C 1.748 176.556 174.900 -0.153 0.000 1.164 107 G CA 1.785 46.846 45.100 -0.065 0.000 0.768 107 G HN 0.909 nan 8.290 nan 0.000 0.560 108 A N -0.170 122.517 122.820 -0.221 0.000 1.897 108 A HA 0.195 4.515 4.320 0.001 0.000 0.215 108 A C 2.608 179.997 177.584 -0.325 0.000 1.181 108 A CA 1.622 53.520 52.037 -0.231 0.000 0.620 108 A CB -0.552 18.332 19.000 -0.194 0.000 0.821 108 A HN 0.254 nan 8.150 nan 0.000 0.443 109 V N 0.193 119.817 119.914 -0.484 0.000 2.287 109 V HA -0.225 3.896 4.120 0.001 0.000 0.248 109 V C 2.817 178.698 176.094 -0.356 0.000 1.053 109 V CA 2.078 64.117 62.300 -0.435 0.000 1.027 109 V CB -1.530 29.954 31.823 -0.566 0.000 0.646 109 V HN 0.601 nan 8.190 nan 0.000 0.447 110 G N -0.247 108.271 108.800 -0.471 0.000 2.433 110 G HA2 -0.222 3.738 3.960 0.001 0.000 0.216 110 G HA3 -0.222 3.738 3.960 0.001 0.000 0.216 110 G C 1.684 176.269 174.900 -0.525 0.000 1.186 110 G CA 1.193 45.735 45.100 -0.930 0.000 0.779 110 G HN 0.368 nan 8.290 nan 0.000 0.543 111 V N 1.931 121.640 119.914 -0.342 0.000 2.453 111 V HA -0.225 3.896 4.120 0.001 0.000 0.252 111 V C 3.234 179.173 176.094 -0.258 0.000 1.068 111 V CA 2.362 64.501 62.300 -0.269 0.000 1.070 111 V CB -0.523 31.176 31.823 -0.207 0.000 0.664 111 V HN 0.640 nan 8.190 nan 0.000 0.461 112 S N 0.332 115.887 115.700 -0.242 0.000 2.447 112 S HA -0.199 4.272 4.470 0.001 0.000 0.233 112 S C 1.507 176.012 174.600 -0.159 0.000 1.006 112 S CA 1.683 59.773 58.200 -0.184 0.000 0.957 112 S CB -0.964 62.134 63.200 -0.170 0.000 0.773 112 S HN 0.771 nan 8.310 nan 0.000 0.507 113 N N 0.198 118.777 118.700 -0.202 0.000 2.520 113 N HA 0.074 4.815 4.740 0.001 0.000 0.185 113 N C -0.384 175.055 175.510 -0.119 0.000 1.068 113 N CA 0.458 53.411 53.050 -0.163 0.000 0.911 113 N CB -0.176 38.179 38.487 -0.219 0.000 0.961 113 N HN 0.375 nan 8.380 nan 0.000 0.446 114 c N 2.145 120.675 118.600 -0.116 0.000 2.285 114 c HA 0.342 4.913 4.570 0.001 0.000 0.335 114 c C -2.144 171.941 174.090 -0.008 0.000 1.267 114 c CA -1.977 54.322 56.329 -0.050 0.000 1.762 114 c CB 0.755 43.247 42.510 -0.030 0.000 2.365 114 c HN 0.163 nan 8.230 nan 0.000 0.527 115 P HA 0.199 nan 4.420 nan 0.000 0.264 115 P C 0.981 178.326 177.300 0.075 0.000 1.183 115 P CA 1.846 64.964 63.100 0.029 0.000 0.763 115 P CB 0.294 32.010 31.700 0.025 0.000 0.807 116 G N 1.623 110.470 108.800 0.079 0.000 2.217 116 G HA2 -0.179 3.782 3.960 0.001 0.000 0.246 116 G HA3 -0.179 3.782 3.960 0.001 0.000 0.246 116 G C 0.678 175.718 174.900 0.234 0.000 0.990 116 G CA -0.082 45.105 45.100 0.145 0.000 0.627 116 G HN 0.887 nan 8.290 nan 0.000 0.522 117 G N -0.740 108.120 108.800 0.099 0.000 2.653 117 G HA2 0.684 4.645 3.960 0.001 0.000 0.265 117 G HA3 0.684 4.645 3.960 0.001 0.000 0.265 117 G C 0.303 175.135 174.900 -0.114 0.000 1.237 117 G CA 0.755 45.781 45.100 -0.122 0.000 0.946 117 G HN 1.633 nan 8.290 nan 0.000 0.522 118 V N -2.716 117.066 119.914 -0.221 0.000 3.074 118 V HA 0.743 4.864 4.120 0.001 0.000 0.314 118 V C -0.096 175.935 176.094 -0.106 0.000 1.117 118 V CA -1.508 60.731 62.300 -0.102 0.000 1.014 118 V CB 1.976 33.778 31.823 -0.036 0.000 1.057 118 V HN 0.743 nan 8.190 nan 0.000 0.438 119 R N 2.029 122.490 120.500 -0.066 0.000 2.230 119 R HA 0.569 4.909 4.340 0.001 0.000 0.337 119 R C -0.641 175.632 176.300 -0.045 0.000 1.063 119 R CA -0.506 55.555 56.100 -0.065 0.000 0.935 119 R CB 0.276 30.548 30.300 -0.047 0.000 1.121 119 R HN 0.819 nan 8.270 nan 0.000 0.486 120 I N 7.054 127.592 120.570 -0.053 0.000 2.533 120 I HA 0.121 4.292 4.170 0.001 0.000 0.284 120 I C -1.725 174.407 176.117 0.025 0.000 1.109 120 I CA -1.960 59.321 61.300 -0.031 0.000 1.412 120 I CB 0.918 38.885 38.000 -0.056 0.000 1.396 120 I HN 0.384 nan 8.210 nan 0.000 0.543 121 P HA -0.037 nan 4.420 nan 0.000 0.262 121 P C -0.915 176.453 177.300 0.114 0.000 1.182 121 P CA 0.275 63.406 63.100 0.050 0.000 0.761 121 P CB 0.204 31.987 31.700 0.138 0.000 0.795 122 F N 4.816 124.648 119.950 -0.196 0.000 2.507 122 F HA 0.556 5.084 4.527 0.001 0.000 0.328 122 F C -1.449 174.124 175.800 -0.379 0.000 1.136 122 F CA -1.040 56.884 58.000 -0.127 0.000 0.930 122 F CB 0.692 39.678 39.000 -0.023 0.000 1.166 122 F HN 0.090 nan 8.300 nan 0.000 0.436 123 F N 6.409 125.754 119.950 -1.009 0.000 2.480 123 F HA 0.618 5.145 4.527 0.001 0.000 0.329 123 F C -0.743 174.398 175.800 -1.098 0.000 1.091 123 F CA -1.023 56.504 58.000 -0.788 0.000 0.972 123 F CB 1.765 40.532 39.000 -0.388 0.000 1.150 123 F HN 0.369 nan 8.300 nan 0.000 0.467 124 L N 1.691 122.632 121.223 -0.469 0.000 2.331 124 L HA 0.857 5.197 4.340 0.001 0.000 0.275 124 L C 0.397 177.216 176.870 -0.085 0.000 1.022 124 L CA 0.067 54.757 54.840 -0.250 0.000 0.812 124 L CB 1.771 43.776 42.059 -0.090 0.000 1.257 124 L HN 0.786 nan 8.230 nan 0.000 0.435 125 G N 2.282 111.063 108.800 -0.032 0.000 2.198 125 G HA2 -0.151 3.810 3.960 0.001 0.000 0.156 125 G HA3 -0.151 3.810 3.960 0.001 0.000 0.156 125 G C 0.224 175.128 174.900 0.007 0.000 1.012 125 G CA -0.413 44.683 45.100 -0.006 0.000 0.692 125 G HN 0.586 nan 8.290 nan 0.000 0.492 126 R N 1.500 122.010 120.500 0.017 0.000 2.570 126 R HA 0.383 4.723 4.340 0.001 0.000 0.277 126 R C -1.908 174.417 176.300 0.042 0.000 1.039 126 R CA -0.721 55.397 56.100 0.031 0.000 1.065 126 R CB 0.515 30.847 30.300 0.054 0.000 0.964 126 R HN 0.201 nan 8.270 nan 0.000 0.428 127 P HA 0.051 nan 4.420 nan 0.000 0.276 127 P C -0.886 176.447 177.300 0.055 0.000 1.261 127 P CA -0.455 62.671 63.100 0.044 0.000 0.800 127 P CB 0.513 32.237 31.700 0.041 0.000 1.066 128 D N -0.525 119.903 120.400 0.047 0.000 2.449 128 D HA 0.154 4.794 4.640 0.001 0.000 0.236 128 D C 0.537 176.878 176.300 0.069 0.000 1.149 128 D CA 0.486 54.511 54.000 0.041 0.000 0.878 128 D CB 0.207 41.018 40.800 0.017 0.000 1.198 128 D HN 0.383 nan 8.370 nan 0.000 0.446 129 A N 1.171 124.037 122.820 0.076 0.000 2.483 129 A HA 0.257 4.577 4.320 0.001 0.000 0.238 129 A C 1.153 178.890 177.584 0.255 0.000 1.070 129 A CA -0.264 51.877 52.037 0.173 0.000 0.770 129 A CB 0.352 19.479 19.000 0.212 0.000 1.008 129 A HN 0.508 nan 8.150 nan 0.000 0.497 130 V N -1.612 118.472 119.914 0.284 0.000 3.556 130 V HA 0.655 4.775 4.120 0.001 0.000 0.287 130 V C 0.484 176.699 176.094 0.202 0.000 1.422 130 V CA 0.647 63.101 62.300 0.257 0.000 1.038 130 V CB -0.897 31.010 31.823 0.139 0.000 0.850 130 V HN 1.681 nan 8.190 nan 0.000 0.437 131 A N 0.270 123.189 122.820 0.164 0.000 2.549 131 A HA 0.925 5.246 4.320 0.001 0.000 0.297 131 A C -0.192 177.222 177.584 -0.283 0.000 1.061 131 A CA -0.159 51.766 52.037 -0.185 0.000 0.690 131 A CB 1.362 20.317 19.000 -0.075 0.000 1.287 131 A HN 1.302 nan 8.150 nan 0.000 0.402 132 A N 0.808 123.239 122.820 -0.648 0.000 2.407 132 A HA 0.590 4.910 4.320 0.001 0.000 0.248 132 A C 0.868 178.457 177.584 0.009 0.000 1.082 132 A CA 0.585 52.479 52.037 -0.239 0.000 0.785 132 A CB 0.035 18.871 19.000 -0.273 0.000 1.020 132 A HN 1.976 nan 8.150 nan 0.000 0.489 133 S N 2.212 117.998 115.700 0.143 0.000 2.558 133 S HA 0.304 4.774 4.470 0.001 0.000 0.288 133 S C -2.208 172.513 174.600 0.202 0.000 1.318 133 S CA -0.966 57.338 58.200 0.173 0.000 1.056 133 S CB -0.176 63.158 63.200 0.224 0.000 0.853 133 S HN 0.518 nan 8.310 nan 0.000 0.505 134 P HA 0.133 nan 4.420 nan 0.000 0.268 134 P C -0.269 176.878 177.300 -0.253 0.000 1.208 134 P CA -0.307 62.775 63.100 -0.029 0.000 0.777 134 P CB 0.338 32.008 31.700 -0.049 0.000 0.875 135 D N 0.630 120.614 120.400 -0.693 0.000 2.363 135 D HA -0.040 4.600 4.640 0.001 0.000 0.240 135 D C 0.731 176.711 176.300 -0.533 0.000 1.236 135 D CA 0.489 53.756 54.000 -1.223 0.000 0.927 135 D CB 0.048 40.051 40.800 -1.328 0.000 1.150 135 D HN 0.503 nan 8.370 nan 0.000 0.458 136 H N -0.118 118.742 119.070 -0.350 0.000 2.992 136 H HA -0.166 4.391 4.556 0.001 0.000 0.266 136 H C 0.992 176.247 175.328 -0.121 0.000 1.200 136 H CA 0.536 56.483 56.048 -0.170 0.000 1.135 136 H CB -1.477 28.208 29.762 -0.129 0.000 1.282 136 H HN 0.368 nan 8.280 nan 0.000 0.351 137 L N -0.289 120.883 121.223 -0.085 0.000 2.556 137 L HA 0.151 4.491 4.340 0.001 0.000 0.226 137 L C 0.826 177.645 176.870 -0.085 0.000 1.089 137 L CA 0.315 55.125 54.840 -0.049 0.000 0.864 137 L CB 0.654 42.692 42.059 -0.036 0.000 1.067 137 L HN -0.095 nan 8.230 nan 0.000 0.477 138 V N 1.641 121.477 119.914 -0.129 0.000 2.364 138 V HA 0.260 4.380 4.120 0.001 0.000 0.272 138 V C -2.035 173.999 176.094 -0.100 0.000 1.036 138 V CA -1.629 60.541 62.300 -0.216 0.000 0.880 138 V CB 0.819 32.437 31.823 -0.342 0.000 0.991 138 V HN 0.001 nan 8.190 nan 0.000 0.460 139 P HA 0.123 nan 4.420 nan 0.000 0.265 139 P C -0.414 176.860 177.300 -0.043 0.000 1.187 139 P CA 0.218 63.327 63.100 0.016 0.000 0.766 139 P CB 0.536 32.313 31.700 0.129 0.000 0.820 140 E N 3.941 124.023 120.200 -0.195 0.000 2.244 140 E HA 0.244 4.594 4.350 0.001 0.000 0.266 140 E C -1.723 174.606 176.600 -0.451 0.000 0.914 140 E CA -1.891 54.256 56.400 -0.423 0.000 0.794 140 E CB 1.131 30.271 29.700 -0.934 0.000 1.210 140 E HN 0.299 nan 8.360 nan 0.000 0.414 141 P HA -0.087 nan 4.420 nan 0.000 0.233 141 P C 0.353 177.625 177.300 -0.046 0.000 1.167 141 P CA 0.857 63.900 63.100 -0.095 0.000 0.770 141 P CB -0.080 31.647 31.700 0.045 0.000 0.837 142 F N -2.222 117.770 119.950 0.070 0.000 2.693 142 F HA 0.420 4.948 4.527 0.001 0.000 0.303 142 F C 0.024 175.853 175.800 0.047 0.000 1.097 142 F CA -1.373 56.658 58.000 0.052 0.000 1.330 142 F CB -0.937 38.092 39.000 0.048 0.000 1.067 142 F HN -0.316 nan 8.300 nan 0.000 0.565 143 D N 1.748 122.085 120.400 -0.106 0.000 2.341 143 D HA 0.107 4.747 4.640 0.001 0.000 0.245 143 D C 0.485 176.804 176.300 0.032 0.000 1.106 143 D CA 0.153 54.147 54.000 -0.010 0.000 0.905 143 D CB 1.526 42.284 40.800 -0.070 0.000 1.202 143 D HN 0.288 nan 8.370 nan 0.000 0.426 144 S N 0.166 115.895 115.700 0.049 0.000 2.569 144 S HA 0.020 4.490 4.470 0.001 0.000 0.274 144 S C 1.501 176.113 174.600 0.020 0.000 1.353 144 S CA -0.844 57.377 58.200 0.035 0.000 1.023 144 S CB 0.774 63.995 63.200 0.036 0.000 0.876 144 S HN 0.242 nan 8.310 nan 0.000 0.540 145 V N 1.515 121.436 119.914 0.012 0.000 2.332 145 V HA -0.186 3.934 4.120 0.001 0.000 0.248 145 V C 2.295 178.396 176.094 0.013 0.000 1.055 145 V CA 2.358 64.661 62.300 0.005 0.000 1.038 145 V CB -1.090 30.727 31.823 -0.009 0.000 0.651 145 V HN 0.859 nan 8.190 nan 0.000 0.450 146 D N -0.166 120.243 120.400 0.014 0.000 2.106 146 D HA -0.184 4.456 4.640 0.001 0.000 0.191 146 D C 2.440 178.753 176.300 0.022 0.000 0.997 146 D CA 1.971 55.981 54.000 0.016 0.000 0.834 146 D CB -0.500 40.309 40.800 0.015 0.000 0.956 146 D HN 0.430 nan 8.370 nan 0.000 0.448 147 S N -0.366 115.349 115.700 0.024 0.000 2.370 147 S HA -0.125 4.346 4.470 0.001 0.000 0.226 147 S C 2.168 176.787 174.600 0.032 0.000 1.033 147 S CA 0.782 58.998 58.200 0.027 0.000 1.011 147 S CB -0.332 62.886 63.200 0.030 0.000 0.852 147 S HN 0.201 nan 8.310 nan 0.000 0.457 148 I N 1.089 121.678 120.570 0.030 0.000 2.202 148 I HA -0.149 4.021 4.170 0.001 0.000 0.242 148 I C 2.206 178.356 176.117 0.055 0.000 1.091 148 I CA 1.116 62.441 61.300 0.041 0.000 1.368 148 I CB -0.289 37.730 38.000 0.031 0.000 1.058 148 I HN 0.320 nan 8.210 nan 0.000 0.410 149 L N 0.264 121.513 121.223 0.043 0.000 2.141 149 L HA -0.163 4.177 4.340 0.001 0.000 0.209 149 L C 2.779 179.684 176.870 0.058 0.000 1.094 149 L CA 1.103 55.971 54.840 0.048 0.000 0.763 149 L CB -0.717 41.360 42.059 0.029 0.000 0.908 149 L HN 0.243 nan 8.230 nan 0.000 0.437 150 A N 0.293 123.141 122.820 0.047 0.000 1.872 150 A HA -0.216 4.104 4.320 0.001 0.000 0.214 150 A C 2.345 179.966 177.584 0.062 0.000 1.187 150 A CA 1.517 53.581 52.037 0.045 0.000 0.614 150 A CB -0.411 18.607 19.000 0.030 0.000 0.826 150 A HN 0.265 nan 8.150 nan 0.000 0.442 151 R N -0.392 120.148 120.500 0.067 0.000 2.082 151 R HA -0.117 4.224 4.340 0.001 0.000 0.234 151 R C 2.086 178.468 176.300 0.137 0.000 1.136 151 R CA 2.331 58.481 56.100 0.084 0.000 0.935 151 R CB -0.528 29.816 30.300 0.073 0.000 0.842 151 R HN 0.420 nan 8.270 nan 0.000 0.430 152 M N -0.533 119.166 119.600 0.164 0.000 2.202 152 M HA -0.009 4.471 4.480 0.001 0.000 0.262 152 M C 2.212 178.685 176.300 0.289 0.000 1.063 152 M CA 1.821 57.279 55.300 0.262 0.000 1.097 152 M CB -1.281 31.443 32.600 0.206 0.000 1.382 152 M HN 0.459 nan 8.290 nan 0.000 0.413 153 G N -0.167 108.735 108.800 0.170 0.000 2.421 153 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 153 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 153 G C 1.192 176.147 174.900 0.092 0.000 1.143 153 G CA 1.073 46.243 45.100 0.118 0.000 0.784 153 G HN 0.467 nan 8.290 nan 0.000 0.541 154 D N 0.644 121.102 120.400 0.096 0.000 2.218 154 D HA 0.058 4.698 4.640 0.001 0.000 0.204 154 D C 2.459 178.829 176.300 0.117 0.000 0.976 154 D CA 1.213 55.257 54.000 0.073 0.000 0.853 154 D CB -0.161 40.672 40.800 0.055 0.000 0.939 154 D HN 0.246 nan 8.370 nan 0.000 0.481 155 A N -1.215 121.723 122.820 0.196 0.000 2.218 155 A HA 0.494 4.815 4.320 0.001 0.000 0.209 155 A C 1.776 179.401 177.584 0.069 0.000 1.168 155 A CA 0.881 53.100 52.037 0.304 0.000 0.804 155 A CB -0.066 19.193 19.000 0.431 0.000 0.834 155 A HN 0.433 nan 8.150 nan 0.000 0.482 156 G N -2.272 106.502 108.800 -0.043 0.000 2.183 156 G HA2 -0.131 3.829 3.960 0.001 0.000 0.168 156 G HA3 -0.131 3.829 3.960 0.001 0.000 0.168 156 G C -0.164 174.507 174.900 -0.382 0.000 1.008 156 G CA -0.283 44.666 45.100 -0.252 0.000 0.677 156 G HN 0.275 nan 8.290 nan 0.000 0.498 157 F N 2.533 122.512 119.950 0.048 0.000 2.436 157 F HA 0.646 5.174 4.527 0.001 0.000 0.340 157 F C 1.106 176.897 175.800 -0.015 0.000 1.113 157 F CA -0.284 57.727 58.000 0.019 0.000 1.022 157 F CB 1.858 40.878 39.000 0.033 0.000 1.128 157 F HN 0.203 nan 8.300 nan 0.000 0.466 158 S N 2.580 118.350 115.700 0.117 0.000 2.614 158 S HA 0.323 4.793 4.470 0.001 0.000 0.265 158 S C -2.024 172.550 174.600 -0.043 0.000 1.303 158 S CA -1.105 57.100 58.200 0.009 0.000 1.000 158 S CB 1.342 64.511 63.200 -0.050 0.000 0.935 158 S HN 0.356 nan 8.310 nan 0.000 0.551 159 P HA -0.179 nan 4.420 nan 0.000 0.216 159 P C 1.859 179.034 177.300 -0.208 0.000 1.157 159 P CA 1.781 64.830 63.100 -0.085 0.000 0.880 159 P CB -0.460 31.206 31.700 -0.057 0.000 0.791 160 V N -2.010 117.686 119.914 -0.363 0.000 2.490 160 V HA -0.221 3.899 4.120 0.001 0.000 0.250 160 V C 1.948 177.264 176.094 -1.296 0.000 1.061 160 V CA 1.795 63.648 62.300 -0.746 0.000 1.064 160 V CB -1.580 29.764 31.823 -0.799 0.000 0.670 160 V HN 0.097 nan 8.190 nan 0.000 0.461 161 E N 0.472 120.139 120.200 -0.889 0.000 2.150 161 E HA -0.094 4.257 4.350 0.001 0.000 0.193 161 E C 2.280 178.749 176.600 -0.218 0.000 0.985 161 E CA 1.398 57.506 56.400 -0.487 0.000 0.814 161 E CB -0.156 29.553 29.700 0.015 0.000 0.752 161 E HN 0.603 nan 8.360 nan 0.000 0.466 162 V N 0.711 120.511 119.914 -0.190 0.000 2.358 162 V HA -0.220 3.901 4.120 0.001 0.000 0.246 162 V C 2.285 178.354 176.094 -0.042 0.000 1.047 162 V CA 1.201 63.433 62.300 -0.113 0.000 1.035 162 V CB -0.291 31.507 31.823 -0.043 0.000 0.658 162 V HN 0.138 nan 8.190 nan 0.000 0.452 163 V N -1.126 118.754 119.914 -0.056 0.000 2.343 163 V HA -0.232 3.888 4.120 0.001 0.000 0.247 163 V C 2.312 178.496 176.094 0.151 0.000 1.051 163 V CA 1.886 64.231 62.300 0.075 0.000 1.036 163 V CB -0.721 31.135 31.823 0.054 0.000 0.654 163 V HN 0.609 nan 8.190 nan 0.000 0.451 164 W N -0.201 121.124 121.300 0.042 0.000 2.358 164 W HA -0.040 4.621 4.660 0.001 0.000 0.303 164 W C 2.304 178.944 176.519 0.201 0.000 1.208 164 W CA 0.547 57.938 57.345 0.077 0.000 1.274 164 W CB -1.429 28.076 29.460 0.074 0.000 1.138 164 W HN 0.240 nan 8.180 nan 0.000 0.515 165 L N -0.162 121.243 121.223 0.304 0.000 2.083 165 L HA -0.187 4.154 4.340 0.001 0.000 0.209 165 L C 2.248 179.209 176.870 0.152 0.000 1.083 165 L CA 0.975 55.943 54.840 0.212 0.000 0.752 165 L CB -0.823 41.154 42.059 -0.137 0.000 0.899 165 L HN -0.115 nan 8.230 nan 0.000 0.433 166 L N -0.540 120.685 121.223 0.002 0.000 2.622 166 L HA -0.076 4.265 4.340 0.001 0.000 0.233 166 L C 2.536 179.223 176.870 -0.305 0.000 1.156 166 L CA 0.183 54.877 54.840 -0.243 0.000 0.866 166 L CB -0.516 41.458 42.059 -0.141 0.000 0.980 166 L HN 0.214 nan 8.230 nan 0.000 0.448 167 A N 0.176 122.993 122.820 -0.005 0.000 2.076 167 A HA -0.228 4.092 4.320 0.001 0.000 0.220 167 A C 2.494 179.794 177.584 -0.474 0.000 1.160 167 A CA 1.793 53.708 52.037 -0.203 0.000 0.653 167 A CB -0.483 18.440 19.000 -0.128 0.000 0.801 167 A HN 0.558 nan 8.150 nan 0.000 0.455 168 S N -0.499 115.005 115.700 -0.326 0.000 2.419 168 S HA -0.254 4.217 4.470 0.001 0.000 0.235 168 S C 1.511 176.016 174.600 -0.158 0.000 1.019 168 S CA 1.429 59.533 58.200 -0.159 0.000 0.982 168 S CB -1.065 62.198 63.200 0.105 0.000 0.789 168 S HN 0.808 nan 8.310 nan 0.000 0.490 169 H N 0.458 119.143 119.070 -0.641 0.000 2.563 169 H HA 0.184 4.740 4.556 0.001 0.000 0.272 169 H C 1.982 176.826 175.328 -0.807 0.000 1.005 169 H CA 0.482 56.056 56.048 -0.790 0.000 1.171 169 H CB 0.049 28.977 29.762 -1.390 0.000 1.351 169 H HN 0.490 nan 8.280 nan 0.000 0.602 170 S N 0.974 116.327 115.700 -0.578 0.000 2.481 170 S HA -0.019 4.452 4.470 0.001 0.000 0.231 170 S C 1.022 175.494 174.600 -0.214 0.000 0.996 170 S CA 0.307 58.311 58.200 -0.325 0.000 0.942 170 S CB -0.032 62.919 63.200 -0.416 0.000 0.768 170 S HN 0.480 nan 8.310 nan 0.000 0.520 171 I N -0.990 119.441 120.570 -0.231 0.000 2.926 171 I HA 0.774 4.944 4.170 0.001 0.000 0.295 171 I C -0.710 175.007 176.117 -0.667 0.000 1.463 171 I CA -0.814 60.291 61.300 -0.326 0.000 0.892 171 I CB 0.968 38.942 38.000 -0.043 0.000 1.874 171 I HN 0.080 nan 8.210 nan 0.000 0.620 172 A N 2.516 124.897 122.820 -0.732 0.000 2.577 172 A HA 0.954 5.275 4.320 0.001 0.000 0.297 172 A C -1.204 175.883 177.584 -0.828 0.000 1.060 172 A CA -0.120 51.543 52.037 -0.622 0.000 0.697 172 A CB 1.629 20.470 19.000 -0.266 0.000 1.281 172 A HN 0.932 nan 8.150 nan 0.000 0.402 173 A N 0.279 122.658 122.820 -0.734 0.000 2.485 173 A HA 1.027 5.347 4.320 0.001 0.000 0.292 173 A C -0.130 177.025 177.584 -0.714 0.000 1.147 173 A CA -0.129 51.429 52.037 -0.797 0.000 0.750 173 A CB 1.379 20.178 19.000 -0.334 0.000 1.331 173 A HN 2.564 nan 8.150 nan 0.000 0.419 174 A N -0.955 121.554 122.820 -0.518 0.000 2.355 174 A HA 0.768 5.088 4.320 0.001 0.000 0.324 174 A C 0.423 177.978 177.584 -0.049 0.000 1.117 174 A CA 0.129 52.082 52.037 -0.140 0.000 0.785 174 A CB 1.304 20.354 19.000 0.084 0.000 1.254 174 A HN 2.146 nan 8.150 nan 0.000 0.453 175 A N 0.697 123.523 122.820 0.010 0.000 2.066 175 A HA 0.273 4.594 4.320 0.001 0.000 0.198 175 A C 1.432 179.046 177.584 0.049 0.000 1.405 175 A CA 0.262 52.313 52.037 0.022 0.000 0.973 175 A CB 0.194 19.206 19.000 0.019 0.000 1.026 175 A HN 0.547 nan 8.150 nan 0.000 0.474 176 K N 0.010 120.454 120.400 0.074 0.000 2.367 176 K HA 0.227 4.547 4.320 0.001 0.000 0.195 176 K C 1.678 178.342 176.600 0.108 0.000 1.060 176 K CA 0.725 57.064 56.287 0.087 0.000 1.022 176 K CB 0.109 32.666 32.500 0.095 0.000 0.894 176 K HN 0.260 nan 8.250 nan 0.000 0.540 177 V N 1.763 121.756 119.914 0.131 0.000 2.255 177 V HA -0.186 3.934 4.120 0.001 0.000 0.247 177 V C 0.835 176.998 176.094 0.115 0.000 1.051 177 V CA 1.793 64.183 62.300 0.149 0.000 1.018 177 V CB -0.227 31.710 31.823 0.191 0.000 0.641 177 V HN 0.265 nan 8.190 nan 0.000 0.445 178 D N -0.048 120.412 120.400 0.101 0.000 2.408 178 D HA 0.234 4.874 4.640 0.001 0.000 0.261 178 D C -2.067 174.267 176.300 0.058 0.000 1.190 178 D CA -2.295 51.751 54.000 0.076 0.000 0.910 178 D CB 1.669 42.522 40.800 0.088 0.000 1.097 178 D HN 0.162 nan 8.370 nan 0.000 0.522 179 P HA -0.056 nan 4.420 nan 0.000 0.242 179 P C 1.054 178.372 177.300 0.031 0.000 1.197 179 P CA 0.422 63.545 63.100 0.040 0.000 0.765 179 P CB 0.113 31.836 31.700 0.038 0.000 0.936 180 S N 0.099 115.818 115.700 0.031 0.000 2.527 180 S HA 0.004 4.474 4.470 0.001 0.000 0.222 180 S C 1.142 175.759 174.600 0.029 0.000 0.985 180 S CA -0.041 58.175 58.200 0.027 0.000 0.921 180 S CB -1.059 62.156 63.200 0.024 0.000 0.772 180 S HN 0.294 nan 8.310 nan 0.000 0.529 181 I N -1.134 119.456 120.570 0.034 0.000 2.956 181 I HA 0.519 4.689 4.170 0.001 0.000 0.311 181 I C -3.270 172.860 176.117 0.021 0.000 1.436 181 I CA -2.541 58.777 61.300 0.030 0.000 0.872 181 I CB 0.981 39.005 38.000 0.040 0.000 2.099 181 I HN -0.189 nan 8.210 nan 0.000 0.624 182 P HA 0.245 nan 4.420 nan 0.000 0.271 182 P C 1.068 178.364 177.300 -0.007 0.000 1.216 182 P CA 0.742 63.847 63.100 0.009 0.000 0.776 182 P CB 0.944 32.652 31.700 0.014 0.000 0.881 183 G N 1.186 109.969 108.800 -0.028 0.000 2.137 183 G HA2 -0.195 3.765 3.960 0.001 0.000 0.237 183 G HA3 -0.195 3.765 3.960 0.001 0.000 0.237 183 G C 0.036 174.893 174.900 -0.072 0.000 1.002 183 G CA -0.089 44.983 45.100 -0.046 0.000 0.702 183 G HN 0.606 nan 8.290 nan 0.000 0.515 184 T N 3.284 117.787 114.554 -0.085 0.000 2.780 184 T HA 0.536 4.886 4.350 0.001 0.000 0.294 184 T C -1.722 172.856 174.700 -0.202 0.000 0.949 184 T CA -0.658 61.391 62.100 -0.086 0.000 1.074 184 T CB 2.293 71.148 68.868 -0.022 0.000 0.910 184 T HN 0.260 nan 8.240 nan 0.000 0.501 185 P HA 0.268 nan 4.420 nan 0.000 0.276 185 P C 0.072 177.246 177.300 -0.210 0.000 1.252 185 P CA -0.601 62.311 63.100 -0.314 0.000 0.802 185 P CB 0.740 32.334 31.700 -0.177 0.000 1.035 186 F N -0.206 119.698 119.950 -0.077 0.000 2.664 186 F HA 0.068 4.596 4.527 0.001 0.000 0.296 186 F C 1.297 177.161 175.800 0.107 0.000 1.125 186 F CA 0.563 58.576 58.000 0.023 0.000 1.444 186 F CB -0.487 38.515 39.000 0.004 0.000 1.114 186 F HN 0.299 nan 8.300 nan 0.000 0.576 187 D N -2.370 118.133 120.400 0.172 0.000 2.732 187 D HA 0.181 4.822 4.640 0.001 0.000 0.292 187 D C 0.583 176.882 176.300 -0.002 0.000 1.135 187 D CA -0.217 53.839 54.000 0.093 0.000 1.071 187 D CB 0.600 41.472 40.800 0.121 0.000 1.457 187 D HN -0.158 nan 8.370 nan 0.000 0.547 188 S N -1.902 113.776 115.700 -0.037 0.000 2.593 188 S HA 0.109 4.579 4.470 0.001 0.000 0.217 188 S C 0.673 175.248 174.600 -0.043 0.000 0.966 188 S CA 0.516 58.686 58.200 -0.051 0.000 0.914 188 S CB -0.945 62.205 63.200 -0.083 0.000 0.776 188 S HN 0.731 nan 8.310 nan 0.000 0.523 189 T N -0.967 113.562 114.554 -0.041 0.000 3.585 189 T HA 0.418 4.769 4.350 0.001 0.000 0.252 189 T C -2.157 172.522 174.700 -0.034 0.000 1.382 189 T CA -1.316 60.767 62.100 -0.029 0.000 1.584 189 T CB 1.198 70.051 68.868 -0.025 0.000 0.892 189 T HN 0.028 nan 8.240 nan 0.000 0.671 190 P HA 0.070 nan 4.420 nan 0.000 0.231 190 P C 1.376 178.693 177.300 0.028 0.000 1.158 190 P CA 0.562 63.597 63.100 -0.108 0.000 0.763 190 P CB -0.285 31.341 31.700 -0.123 0.000 0.805 191 G N -0.719 108.116 108.800 0.058 0.000 3.088 191 G HA2 0.244 4.205 3.960 0.001 0.000 0.217 191 G HA3 0.244 4.205 3.960 0.001 0.000 0.217 191 G C 0.029 174.961 174.900 0.054 0.000 1.159 191 G CA 0.102 45.251 45.100 0.082 0.000 0.760 191 G HN 0.162 nan 8.290 nan 0.000 0.550 192 V N 0.724 120.661 119.914 0.040 0.000 2.525 192 V HA 0.329 4.450 4.120 0.001 0.000 0.299 192 V C -1.147 174.978 176.094 0.052 0.000 1.034 192 V CA -1.104 61.223 62.300 0.044 0.000 0.863 192 V CB 1.738 33.574 31.823 0.022 0.000 0.999 192 V HN 0.173 nan 8.190 nan 0.000 0.423 193 F N 6.886 126.792 119.950 -0.074 0.000 2.600 193 F HA 0.410 4.937 4.527 0.001 0.000 0.345 193 F C 0.351 176.107 175.800 -0.074 0.000 1.271 193 F CA -0.376 57.557 58.000 -0.111 0.000 1.138 193 F CB -0.387 38.534 39.000 -0.133 0.000 1.449 193 F HN 0.758 nan 8.300 nan 0.000 0.645 194 D N 0.357 120.566 120.400 -0.318 0.000 2.732 194 D HA 0.228 4.868 4.640 0.001 0.000 0.292 194 D C 0.249 176.424 176.300 -0.208 0.000 1.135 194 D CA -0.400 53.467 54.000 -0.221 0.000 1.071 194 D CB 0.690 41.444 40.800 -0.077 0.000 1.457 194 D HN 0.089 nan 8.370 nan 0.000 0.547 195 S N -1.418 114.237 115.700 -0.076 0.000 2.605 195 S HA -0.062 4.408 4.470 0.001 0.000 0.217 195 S C 1.255 175.895 174.600 0.066 0.000 0.958 195 S CA -0.125 58.113 58.200 0.062 0.000 0.919 195 S CB -0.081 63.147 63.200 0.046 0.000 0.780 195 S HN 0.306 nan 8.310 nan 0.000 0.507 196 Q N 1.271 121.069 119.800 -0.004 0.000 2.133 196 Q HA -0.134 4.207 4.340 0.001 0.000 0.208 196 Q C 1.487 177.477 176.000 -0.018 0.000 0.991 196 Q CA 1.564 57.352 55.803 -0.026 0.000 0.867 196 Q CB -0.822 27.881 28.738 -0.058 0.000 0.911 196 Q HN 0.718 nan 8.270 nan 0.000 0.417 197 F N 0.305 120.136 119.950 -0.198 0.000 2.065 197 F HA -0.255 4.272 4.527 0.001 0.000 0.298 197 F C 1.877 177.505 175.800 -0.286 0.000 1.112 197 F CA 1.502 59.327 58.000 -0.292 0.000 1.212 197 F CB -0.665 38.026 39.000 -0.515 0.000 0.975 197 F HN 0.034 nan 8.300 nan 0.000 0.476 198 F N 0.175 119.998 119.950 -0.210 0.000 2.216 198 F HA -0.161 4.367 4.527 0.001 0.000 0.300 198 F C 2.296 178.096 175.800 0.001 0.000 1.085 198 F CA 1.322 59.165 58.000 -0.262 0.000 1.326 198 F CB -0.692 38.095 39.000 -0.355 0.000 1.027 198 F HN -0.005 nan 8.300 nan 0.000 0.497 199 I N -0.048 120.607 120.570 0.142 0.000 2.193 199 I HA -0.219 3.951 4.170 0.001 0.000 0.240 199 I C 2.105 178.233 176.117 0.018 0.000 1.084 199 I CA 1.442 62.852 61.300 0.183 0.000 1.365 199 I CB -0.413 37.659 38.000 0.120 0.000 1.064 199 I HN 0.083 nan 8.210 nan 0.000 0.410 200 E N 0.194 120.339 120.200 -0.092 0.000 2.208 200 E HA -0.162 4.188 4.350 0.001 0.000 0.193 200 E C 2.003 178.512 176.600 -0.152 0.000 0.988 200 E CA 1.653 57.958 56.400 -0.157 0.000 0.828 200 E CB -0.147 29.456 29.700 -0.163 0.000 0.763 200 E HN 0.582 nan 8.360 nan 0.000 0.478 201 T N -1.276 113.161 114.554 -0.195 0.000 3.072 201 T HA -0.125 4.225 4.350 0.001 0.000 0.266 201 T C 1.821 176.429 174.700 -0.153 0.000 1.127 201 T CA 0.772 62.753 62.100 -0.198 0.000 1.107 201 T CB 0.110 68.786 68.868 -0.319 0.000 0.910 201 T HN -0.052 nan 8.240 nan 0.000 0.513 202 Q N 0.006 119.759 119.800 -0.079 0.000 2.384 202 Q HA 0.400 4.740 4.340 0.001 0.000 0.207 202 Q C 0.380 176.276 176.000 -0.174 0.000 0.904 202 Q CA -0.034 55.702 55.803 -0.113 0.000 0.933 202 Q CB -0.231 28.510 28.738 0.005 0.000 1.077 202 Q HN 0.587 nan 8.270 nan 0.000 0.522 203 L N 1.787 122.923 121.223 -0.146 0.000 2.461 203 L HA 0.083 4.424 4.340 0.001 0.000 0.272 203 L C 0.236 177.073 176.870 -0.055 0.000 1.197 203 L CA -0.115 54.663 54.840 -0.103 0.000 0.836 203 L CB 0.366 42.361 42.059 -0.107 0.000 1.105 203 L HN -0.001 nan 8.230 nan 0.000 0.477 204 K N 1.800 122.191 120.400 -0.016 0.000 2.484 204 K HA 0.080 4.400 4.320 0.001 0.000 0.280 204 K C 0.507 177.121 176.600 0.022 0.000 1.013 204 K CA -0.110 56.176 56.287 -0.001 0.000 1.029 204 K CB 0.286 32.786 32.500 0.001 0.000 0.902 204 K HN 0.766 nan 8.250 nan 0.000 0.481 205 G N 2.308 111.110 108.800 0.003 0.000 2.491 205 G HA2 -0.041 3.920 3.960 0.001 0.000 0.238 205 G HA3 -0.041 3.920 3.960 0.001 0.000 0.238 205 G C 0.230 175.096 174.900 -0.056 0.000 1.277 205 G CA -0.350 44.726 45.100 -0.041 0.000 0.851 205 G HN 0.736 nan 8.290 nan 0.000 0.573 206 R N 0.376 120.832 120.500 -0.074 0.000 2.444 206 R HA 0.240 4.580 4.340 0.001 0.000 0.201 206 R C -0.017 176.222 176.300 -0.101 0.000 0.861 206 R CA 0.148 56.212 56.100 -0.060 0.000 1.034 206 R CB 0.223 30.519 30.300 -0.006 0.000 1.347 206 R HN 0.517 nan 8.270 nan 0.000 0.659 207 L N -2.990 118.135 121.223 -0.164 0.000 2.568 207 L HA 0.577 4.917 4.340 0.001 0.000 0.257 207 L C -1.023 175.664 176.870 -0.305 0.000 1.024 207 L CA -1.079 53.678 54.840 -0.137 0.000 0.854 207 L CB 0.849 42.898 42.059 -0.017 0.000 1.460 207 L HN -0.302 nan 8.230 nan 0.000 0.409 208 F N 1.492 121.458 119.950 0.027 0.000 2.405 208 F HA 0.545 5.072 4.527 0.000 0.000 0.355 208 F C -1.308 174.511 175.800 0.032 0.000 1.121 208 F CA -1.423 56.594 58.000 0.029 0.000 1.112 208 F CB 1.160 40.173 39.000 0.022 0.000 1.126 208 F HN 0.464 nan 8.300 nan 0.000 0.481 209 P HA 0.018 nan 4.420 nan 0.000 0.226 209 P C 0.727 178.095 177.300 0.114 0.000 1.153 209 P CA 0.922 64.092 63.100 0.118 0.000 0.777 209 P CB 0.556 32.312 31.700 0.092 0.000 0.794 210 G N -0.118 108.766 108.800 0.139 0.000 3.054 210 G HA2 0.317 4.277 3.960 0.001 0.000 0.201 210 G HA3 0.317 4.277 3.960 0.001 0.000 0.201 210 G C -0.225 174.722 174.900 0.079 0.000 1.694 210 G CA 0.406 45.561 45.100 0.092 0.000 0.742 210 G HN 0.281 nan 8.290 nan 0.000 0.790 211 T N -2.005 112.572 114.554 0.039 0.000 2.824 211 T HA 0.579 4.929 4.350 0.001 0.000 0.277 211 T C 0.916 175.535 174.700 -0.135 0.000 0.975 211 T CA 0.490 62.575 62.100 -0.024 0.000 0.966 211 T CB 1.728 70.572 68.868 -0.041 0.000 1.054 211 T HN 0.936 nan 8.240 nan 0.000 0.533 212 A N -0.707 121.944 122.820 -0.282 0.000 2.390 212 A HA 0.303 4.623 4.320 0.001 0.000 0.232 212 A C 1.158 178.264 177.584 -0.797 0.000 1.233 212 A CA -0.168 51.437 52.037 -0.720 0.000 0.907 212 A CB 0.068 18.825 19.000 -0.405 0.000 0.967 212 A HN 0.864 nan 8.150 nan 0.000 0.512 213 D N 0.502 120.658 120.400 -0.406 0.000 2.650 213 D HA 0.091 4.732 4.640 0.001 0.000 0.265 213 D C -0.833 175.369 176.300 -0.164 0.000 1.339 213 D CA -0.147 53.689 54.000 -0.272 0.000 0.816 213 D CB 0.189 40.885 40.800 -0.173 0.000 1.091 213 D HN 0.265 nan 8.370 nan 0.000 0.483 214 N N 1.661 120.275 118.700 -0.143 0.000 2.488 214 N HA 0.054 4.795 4.740 0.001 0.000 0.274 214 N C 0.295 175.807 175.510 0.004 0.000 1.111 214 N CA 0.020 53.047 53.050 -0.038 0.000 0.974 214 N CB 1.783 40.278 38.487 0.014 0.000 1.089 214 N HN 0.014 nan 8.380 nan 0.000 0.465 215 K N 0.505 120.910 120.400 0.009 0.000 2.451 215 K HA 0.050 4.371 4.320 0.001 0.000 0.280 215 K C 0.937 177.646 176.600 0.181 0.000 1.020 215 K CA 0.701 57.005 56.287 0.028 0.000 1.008 215 K CB 0.156 32.600 32.500 -0.092 0.000 0.917 215 K HN 0.793 nan 8.250 nan 0.000 0.478 216 G N 2.481 111.430 108.800 0.249 0.000 2.184 216 G HA2 -0.304 3.657 3.960 0.001 0.000 0.264 216 G HA3 -0.304 3.657 3.960 0.001 0.000 0.264 216 G C -0.060 174.952 174.900 0.187 0.000 0.975 216 G CA 0.571 45.848 45.100 0.296 0.000 0.642 216 G HN 0.659 nan 8.290 nan 0.000 0.536 217 E N 0.224 120.524 120.200 0.168 0.000 2.191 217 E HA 0.736 5.087 4.350 0.001 0.000 0.274 217 E C 0.227 176.955 176.600 0.214 0.000 0.948 217 E CA -0.166 56.348 56.400 0.190 0.000 0.802 217 E CB 1.347 31.179 29.700 0.221 0.000 1.137 217 E HN 0.692 nan 8.360 nan 0.000 0.397 218 A N 3.519 126.433 122.820 0.157 0.000 2.346 218 A HA 0.374 4.694 4.320 0.001 0.000 0.313 218 A C -0.568 176.963 177.584 -0.088 0.000 1.140 218 A CA -0.669 51.395 52.037 0.045 0.000 0.826 218 A CB 1.213 20.131 19.000 -0.137 0.000 1.332 218 A HN 0.724 nan 8.150 nan 0.000 0.457 219 Q N 0.543 120.094 119.800 -0.415 0.000 2.349 219 Q HA 0.234 4.575 4.340 0.001 0.000 0.287 219 Q C 0.148 175.979 176.000 -0.282 0.000 1.044 219 Q CA 0.361 55.740 55.803 -0.707 0.000 0.918 219 Q CB 0.598 28.973 28.738 -0.605 0.000 1.242 219 Q HN 0.658 nan 8.270 nan 0.000 0.405 220 S N 2.099 117.658 115.700 -0.235 0.000 2.617 220 S HA 0.358 4.828 4.470 0.001 0.000 0.283 220 S C -1.810 172.758 174.600 -0.053 0.000 1.189 220 S CA -1.845 56.307 58.200 -0.080 0.000 1.036 220 S CB 0.876 64.064 63.200 -0.021 0.000 1.014 220 S HN 0.459 nan 8.310 nan 0.000 0.522 221 P HA 0.198 nan 4.420 nan 0.000 0.241 221 P C -0.419 176.975 177.300 0.156 0.000 1.191 221 P CA 0.460 63.613 63.100 0.088 0.000 0.771 221 P CB 0.100 31.811 31.700 0.019 0.000 0.929 222 L N -0.774 120.488 121.223 0.066 0.000 2.482 222 L HA 0.377 4.718 4.340 0.001 0.000 0.263 222 L C -0.155 176.745 176.870 0.050 0.000 0.957 222 L CA -1.152 53.733 54.840 0.074 0.000 0.836 222 L CB 2.579 44.644 42.059 0.009 0.000 1.324 222 L HN -0.296 nan 8.230 nan 0.000 0.406 223 Q N 1.087 120.921 119.800 0.057 0.000 2.364 223 Q HA 0.416 4.757 4.340 0.001 0.000 0.267 223 Q C 0.994 177.016 176.000 0.037 0.000 0.999 223 Q CA 1.443 57.274 55.803 0.046 0.000 0.886 223 Q CB 1.043 29.808 28.738 0.045 0.000 1.243 223 Q HN 0.781 nan 8.270 nan 0.000 0.415 224 G N 2.492 111.313 108.800 0.035 0.000 2.153 224 G HA2 -0.322 3.639 3.960 0.001 0.000 0.252 224 G HA3 -0.322 3.639 3.960 0.001 0.000 0.252 224 G C -0.163 174.748 174.900 0.018 0.000 0.994 224 G CA 0.530 45.644 45.100 0.024 0.000 0.698 224 G HN 0.672 nan 8.290 nan 0.000 0.521 225 E N -0.684 119.535 120.200 0.031 0.000 2.293 225 E HA 0.704 5.054 4.350 0.001 0.000 0.270 225 E C -0.813 175.835 176.600 0.081 0.000 0.879 225 E CA -1.178 55.248 56.400 0.043 0.000 0.756 225 E CB 1.701 31.419 29.700 0.030 0.000 1.208 225 E HN 0.326 nan 8.360 nan 0.000 0.428 226 I N 3.261 123.914 120.570 0.139 0.000 2.530 226 I HA 0.476 4.647 4.170 0.001 0.000 0.297 226 I C -0.964 175.318 176.117 0.276 0.000 1.011 226 I CA -0.919 60.499 61.300 0.197 0.000 1.107 226 I CB 1.232 39.361 38.000 0.215 0.000 1.285 226 I HN 0.561 nan 8.210 nan 0.000 0.436 227 R N 7.601 128.208 120.500 0.179 0.000 2.387 227 R HA 0.557 4.897 4.340 0.001 0.000 0.314 227 R C -1.538 174.820 176.300 0.097 0.000 0.958 227 R CA -0.669 55.504 56.100 0.121 0.000 0.846 227 R CB 1.246 31.582 30.300 0.059 0.000 1.147 227 R HN 0.660 nan 8.270 nan 0.000 0.447 228 L N 3.869 125.098 121.223 0.011 0.000 2.397 228 L HA 0.115 4.456 4.340 0.001 0.000 0.271 228 L C 1.456 178.353 176.870 0.044 0.000 1.148 228 L CA -0.303 54.545 54.840 0.013 0.000 0.825 228 L CB 1.276 43.281 42.059 -0.089 0.000 1.117 228 L HN 0.728 nan 8.230 nan 0.000 0.456 229 Q N 1.739 121.576 119.800 0.062 0.000 2.135 229 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 229 Q C 2.052 178.084 176.000 0.055 0.000 0.981 229 Q CA 2.249 58.079 55.803 0.045 0.000 0.856 229 Q CB -0.032 28.738 28.738 0.054 0.000 0.902 229 Q HN 0.847 nan 8.270 nan 0.000 0.425 230 S N -0.163 115.560 115.700 0.039 0.000 2.356 230 S HA -0.171 4.300 4.470 0.001 0.000 0.223 230 S C 1.507 176.095 174.600 -0.019 0.000 1.032 230 S CA 1.302 59.511 58.200 0.015 0.000 1.005 230 S CB -0.582 62.625 63.200 0.013 0.000 0.867 230 S HN 0.395 nan 8.310 nan 0.000 0.449 231 D N 1.010 121.414 120.400 0.007 0.000 2.144 231 D HA -0.092 4.548 4.640 0.001 0.000 0.199 231 D C 1.760 177.906 176.300 -0.257 0.000 0.984 231 D CA 1.554 55.530 54.000 -0.041 0.000 0.834 231 D CB -0.738 40.159 40.800 0.162 0.000 0.955 231 D HN 0.737 nan 8.370 nan 0.000 0.465 232 H N 0.342 119.287 119.070 -0.208 0.000 2.319 232 H HA -0.056 4.500 4.556 0.001 0.000 0.299 232 H C 2.126 177.293 175.328 -0.269 0.000 1.092 232 H CA 1.423 57.336 56.048 -0.225 0.000 1.302 232 H CB -0.181 29.507 29.762 -0.123 0.000 1.373 232 H HN 0.058 nan 8.280 nan 0.000 0.497 233 L N -0.353 120.837 121.223 -0.055 0.000 2.072 233 L HA -0.110 4.230 4.340 0.001 0.000 0.205 233 L C 2.524 179.234 176.870 -0.266 0.000 1.079 233 L CA 0.730 55.508 54.840 -0.103 0.000 0.752 233 L CB -0.309 41.742 42.059 -0.013 0.000 0.906 233 L HN 0.314 nan 8.230 nan 0.000 0.436 234 L N -0.119 120.890 121.223 -0.357 0.000 2.083 234 L HA -0.176 4.164 4.340 0.001 0.000 0.209 234 L C 2.832 179.236 176.870 -0.776 0.000 1.083 234 L CA 1.084 55.664 54.840 -0.433 0.000 0.752 234 L CB -0.671 41.182 42.059 -0.343 0.000 0.899 234 L HN 0.239 nan 8.230 nan 0.000 0.433 235 A N -0.237 121.775 122.820 -1.347 0.000 2.076 235 A HA -0.184 4.137 4.320 0.001 0.000 0.220 235 A C 2.320 179.545 177.584 -0.599 0.000 1.160 235 A CA 1.644 52.807 52.037 -1.457 0.000 0.653 235 A CB -0.312 17.881 19.000 -1.345 0.000 0.801 235 A HN 0.403 nan 8.150 nan 0.000 0.455 236 R N -1.460 118.769 120.500 -0.451 0.000 2.342 236 R HA 0.100 4.440 4.340 0.001 0.000 0.204 236 R C -0.027 176.175 176.300 -0.164 0.000 0.882 236 R CA -0.040 55.893 56.100 -0.279 0.000 1.041 236 R CB 0.327 30.429 30.300 -0.330 0.000 1.188 236 R HN 0.426 nan 8.270 nan 0.000 0.598 237 D N 1.477 121.785 120.400 -0.154 0.000 2.425 237 D HA 0.010 4.650 4.640 0.001 0.000 0.247 237 D C -1.761 174.509 176.300 -0.051 0.000 1.147 237 D CA -1.643 52.307 54.000 -0.083 0.000 0.879 237 D CB 1.588 42.345 40.800 -0.071 0.000 1.179 237 D HN -0.133 nan 8.370 nan 0.000 0.456 238 P HA -0.144 nan 4.420 nan 0.000 0.220 238 P C 1.055 178.353 177.300 -0.004 0.000 1.144 238 P CA 1.129 64.221 63.100 -0.013 0.000 0.800 238 P CB 0.238 31.932 31.700 -0.009 0.000 0.772 239 Q N -1.556 118.239 119.800 -0.008 0.000 2.230 239 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 239 Q C 1.395 177.400 176.000 0.008 0.000 0.963 239 Q CA 1.859 57.662 55.803 -0.001 0.000 0.866 239 Q CB -0.133 28.603 28.738 -0.004 0.000 0.931 239 Q HN 0.395 nan 8.270 nan 0.000 0.452 240 T N -4.971 109.592 114.554 0.016 0.000 2.969 240 T HA 0.353 4.704 4.350 0.001 0.000 0.258 240 T C 1.679 176.446 174.700 0.112 0.000 0.962 240 T CA 0.295 62.433 62.100 0.062 0.000 0.903 240 T CB 0.261 69.172 68.868 0.072 0.000 1.177 240 T HN 0.115 nan 8.240 nan 0.000 0.511 241 A N 0.941 123.791 122.820 0.050 0.000 1.930 241 A HA 0.053 4.374 4.320 0.001 0.000 0.217 241 A C 2.455 180.123 177.584 0.140 0.000 1.175 241 A CA 1.312 53.389 52.037 0.065 0.000 0.627 241 A CB -1.341 17.652 19.000 -0.013 0.000 0.815 241 A HN 0.659 nan 8.150 nan 0.000 0.443 242 c N -1.303 117.354 118.600 0.095 0.000 2.476 242 c HA -0.018 4.553 4.570 0.001 0.000 0.278 242 c C 2.636 176.782 174.090 0.095 0.000 1.274 242 c CA 1.178 57.559 56.329 0.086 0.000 1.713 242 c CB -0.936 41.607 42.510 0.054 0.000 2.039 242 c HN 0.752 nan 8.230 nan 0.000 0.484 243 E N 0.311 120.570 120.200 0.099 0.000 2.065 243 E HA -0.237 4.114 4.350 0.001 0.000 0.201 243 E C 2.002 178.665 176.600 0.105 0.000 1.016 243 E CA 1.612 58.071 56.400 0.098 0.000 0.818 243 E CB -0.464 29.275 29.700 0.064 0.000 0.749 243 E HN 0.719 nan 8.360 nan 0.000 0.453 244 W N 1.247 122.539 121.300 -0.014 0.000 2.290 244 W HA -0.305 4.355 4.660 0.001 0.000 0.323 244 W C 2.223 178.709 176.519 -0.056 0.000 1.260 244 W CA 2.225 59.575 57.345 0.010 0.000 1.266 244 W CB -0.568 28.949 29.460 0.095 0.000 1.149 244 W HN 0.318 nan 8.180 nan 0.000 0.482 245 Q N 0.165 120.103 119.800 0.231 0.000 2.297 245 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 245 Q C 2.246 178.187 176.000 -0.098 0.000 0.962 245 Q CA 1.761 57.629 55.803 0.108 0.000 0.879 245 Q CB -0.196 28.625 28.738 0.138 0.000 0.947 245 Q HN 0.217 nan 8.270 nan 0.000 0.462 246 S N -0.647 114.995 115.700 -0.097 0.000 2.522 246 S HA -0.035 4.435 4.470 0.001 0.000 0.227 246 S C 1.689 176.153 174.600 -0.227 0.000 0.986 246 S CA 0.295 58.417 58.200 -0.129 0.000 0.929 246 S CB 0.018 63.186 63.200 -0.053 0.000 0.769 246 S HN 0.307 nan 8.310 nan 0.000 0.529 247 M N 1.450 120.812 119.600 -0.395 0.000 2.506 247 M HA 0.270 4.750 4.480 0.001 0.000 0.260 247 M C 0.507 176.574 176.300 -0.388 0.000 1.104 247 M CA 0.161 55.117 55.300 -0.573 0.000 1.112 247 M CB -1.066 30.678 32.600 -1.426 0.000 1.401 247 M HN 0.108 nan 8.290 nan 0.000 0.473 248 V N 2.909 122.647 119.914 -0.293 0.000 2.521 248 V HA -0.002 4.119 4.120 0.001 0.000 0.286 248 V C 0.855 176.842 176.094 -0.178 0.000 1.034 248 V CA 0.167 62.355 62.300 -0.187 0.000 1.045 248 V CB -0.148 31.518 31.823 -0.262 0.000 0.974 248 V HN 0.648 nan 8.190 nan 0.000 0.480 249 N N 3.374 122.008 118.700 -0.109 0.000 2.710 249 N HA -0.215 4.526 4.740 0.001 0.000 0.249 249 N C 0.043 175.491 175.510 -0.103 0.000 1.059 249 N CA 0.934 53.931 53.050 -0.088 0.000 0.720 249 N CB -0.791 37.647 38.487 -0.081 0.000 0.983 249 N HN 0.745 nan 8.380 nan 0.000 0.544 250 N N 0.339 118.963 118.700 -0.125 0.000 2.765 250 N HA 0.203 4.943 4.740 0.001 0.000 0.277 250 N C 0.666 176.104 175.510 -0.121 0.000 1.750 250 N CA -0.302 52.672 53.050 -0.126 0.000 0.827 250 N CB 0.709 39.102 38.487 -0.157 0.000 1.200 250 N HN 0.265 nan 8.380 nan 0.000 0.494 251 Q N 1.189 120.938 119.800 -0.086 0.000 2.124 251 Q HA 0.132 4.472 4.340 0.001 0.000 0.202 251 Q C -1.114 174.857 176.000 -0.047 0.000 0.977 251 Q CA 1.804 57.567 55.803 -0.066 0.000 0.850 251 Q CB -0.501 28.215 28.738 -0.037 0.000 0.901 251 Q HN 0.354 nan 8.270 nan 0.000 0.429 252 P HA -0.148 nan 4.420 nan 0.000 0.217 252 P C 0.593 177.847 177.300 -0.077 0.000 1.150 252 P CA 1.546 64.617 63.100 -0.048 0.000 0.832 252 P CB -0.049 31.619 31.700 -0.053 0.000 0.787 253 K N -0.154 120.175 120.400 -0.118 0.000 2.031 253 K HA -0.057 4.263 4.320 0.001 0.000 0.205 253 K C 2.043 178.523 176.600 -0.200 0.000 1.049 253 K CA 0.967 57.142 56.287 -0.187 0.000 0.939 253 K CB -0.625 31.752 32.500 -0.206 0.000 0.717 253 K HN -0.039 nan 8.250 nan 0.000 0.438 254 I N 1.616 122.093 120.570 -0.155 0.000 2.087 254 I HA -0.409 3.762 4.170 0.001 0.000 0.240 254 I C 2.588 178.771 176.117 0.111 0.000 1.054 254 I CA 1.799 63.050 61.300 -0.080 0.000 1.311 254 I CB -0.352 37.550 38.000 -0.162 0.000 1.024 254 I HN 0.358 nan 8.210 nan 0.000 0.402 255 Q N 0.244 120.121 119.800 0.128 0.000 2.050 255 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 255 Q C 2.089 178.155 176.000 0.109 0.000 0.980 255 Q CA 1.620 57.547 55.803 0.206 0.000 0.840 255 Q CB -0.257 28.559 28.738 0.130 0.000 0.898 255 Q HN 0.531 nan 8.270 nan 0.000 0.424 256 N N 0.154 118.850 118.700 -0.005 0.000 2.142 256 N HA -0.096 4.644 4.740 0.001 0.000 0.186 256 N C 1.684 177.125 175.510 -0.116 0.000 1.023 256 N CA 0.979 53.991 53.050 -0.064 0.000 0.852 256 N CB -0.065 38.360 38.487 -0.104 0.000 0.998 256 N HN 0.202 nan 8.380 nan 0.000 0.424 257 R N 0.221 120.587 120.500 -0.224 0.000 2.093 257 R HA 0.026 4.366 4.340 0.001 0.000 0.224 257 R C 2.011 178.327 176.300 0.026 0.000 1.101 257 R CA 0.247 56.137 56.100 -0.350 0.000 0.979 257 R CB -1.233 28.418 30.300 -1.082 0.000 0.877 257 R HN 0.226 nan 8.270 nan 0.000 0.441 258 F N 2.177 122.138 119.950 0.017 0.000 2.075 258 F HA -0.147 4.380 4.527 0.001 0.000 0.297 258 F C 2.372 178.210 175.800 0.064 0.000 1.113 258 F CA 1.371 59.445 58.000 0.124 0.000 1.218 258 F CB -0.629 38.532 39.000 0.268 0.000 0.984 258 F HN 0.068 nan 8.300 nan 0.000 0.472 259 A N 0.320 123.156 122.820 0.027 0.000 1.892 259 A HA -0.168 4.152 4.320 0.001 0.000 0.218 259 A C 2.430 179.969 177.584 -0.075 0.000 1.188 259 A CA 2.366 54.358 52.037 -0.077 0.000 0.631 259 A CB -1.650 17.349 19.000 -0.001 0.000 0.822 259 A HN 0.537 nan 8.150 nan 0.000 0.447 260 A N -1.190 121.613 122.820 -0.028 0.000 1.877 260 A HA -0.067 4.253 4.320 0.001 0.000 0.216 260 A C 2.323 179.937 177.584 0.050 0.000 1.186 260 A CA 2.314 54.358 52.037 0.012 0.000 0.620 260 A CB -1.233 17.774 19.000 0.011 0.000 0.822 260 A HN 0.462 nan 8.150 nan 0.000 0.443 261 T N -0.155 114.445 114.554 0.077 0.000 2.857 261 T HA -0.066 4.284 4.350 0.001 0.000 0.266 261 T C 1.939 176.659 174.700 0.033 0.000 1.048 261 T CA 1.338 63.536 62.100 0.164 0.000 1.139 261 T CB -0.214 68.812 68.868 0.263 0.000 0.874 261 T HN 0.216 nan 8.240 nan 0.000 0.455 262 M N 1.624 121.092 119.600 -0.219 0.000 2.108 262 M HA -0.051 4.430 4.480 0.001 0.000 0.261 262 M C 2.670 178.934 176.300 -0.060 0.000 1.066 262 M CA 1.184 56.322 55.300 -0.271 0.000 1.107 262 M CB -1.449 30.796 32.600 -0.592 0.000 1.356 262 M HN 0.305 nan 8.290 nan 0.000 0.406 263 S N 0.027 115.714 115.700 -0.021 0.000 2.368 263 S HA -0.185 4.285 4.470 0.001 0.000 0.225 263 S C 2.027 176.663 174.600 0.060 0.000 1.030 263 S CA 1.579 59.814 58.200 0.058 0.000 0.999 263 S CB -0.107 63.147 63.200 0.090 0.000 0.844 263 S HN 0.464 nan 8.310 nan 0.000 0.459 264 K N 0.211 120.661 120.400 0.083 0.000 2.026 264 K HA -0.091 4.229 4.320 0.001 0.000 0.208 264 K C 2.376 179.063 176.600 0.145 0.000 1.048 264 K CA 1.664 58.004 56.287 0.089 0.000 0.929 264 K CB -0.312 32.283 32.500 0.158 0.000 0.713 264 K HN 0.481 nan 8.250 nan 0.000 0.439 265 M N 0.112 119.884 119.600 0.286 0.000 2.132 265 M HA -0.108 4.373 4.480 0.001 0.000 0.263 265 M C 1.916 178.301 176.300 0.142 0.000 1.065 265 M CA 1.681 57.182 55.300 0.336 0.000 1.122 265 M CB -0.100 32.646 32.600 0.243 0.000 1.365 265 M HN 0.255 nan 8.290 nan 0.000 0.411 266 A N -0.021 122.861 122.820 0.102 0.000 2.178 266 A HA -0.066 4.254 4.320 0.001 0.000 0.218 266 A C 1.724 179.331 177.584 0.039 0.000 1.157 266 A CA 1.053 53.146 52.037 0.093 0.000 0.689 266 A CB -0.606 18.469 19.000 0.125 0.000 0.787 266 A HN 0.609 nan 8.150 nan 0.000 0.465 267 L N -0.603 120.608 121.223 -0.020 0.000 2.766 267 L HA 0.277 4.618 4.340 0.001 0.000 0.242 267 L C -0.096 176.672 176.870 -0.170 0.000 1.136 267 L CA -0.381 54.398 54.840 -0.103 0.000 0.933 267 L CB 0.178 42.141 42.059 -0.160 0.000 1.241 267 L HN 0.222 nan 8.230 nan 0.000 0.522 268 L N 1.024 122.128 121.223 -0.197 0.000 2.513 268 L HA 0.090 4.430 4.340 0.001 0.000 0.272 268 L C 1.360 177.959 176.870 -0.451 0.000 1.187 268 L CA 0.880 55.441 54.840 -0.465 0.000 0.895 268 L CB 0.291 42.067 42.059 -0.471 0.000 1.147 268 L HN 0.429 nan 8.230 nan 0.000 0.483 269 G N 2.046 110.506 108.800 -0.565 0.000 2.159 269 G HA2 -0.196 3.764 3.960 0.001 0.000 0.256 269 G HA3 -0.196 3.764 3.960 0.001 0.000 0.256 269 G C 0.128 175.011 174.900 -0.029 0.000 0.977 269 G CA -0.265 44.773 45.100 -0.103 0.000 0.652 269 G HN 0.534 nan 8.290 nan 0.000 0.531 270 Q N -0.250 119.490 119.800 -0.100 0.000 2.445 270 Q HA 0.590 4.931 4.340 0.001 0.000 0.281 270 Q C -1.453 174.487 176.000 -0.101 0.000 1.101 270 Q CA -0.759 54.999 55.803 -0.075 0.000 0.833 270 Q CB 1.934 30.621 28.738 -0.085 0.000 1.416 270 Q HN 0.223 nan 8.270 nan 0.000 0.451 271 D N 0.932 121.275 120.400 -0.095 0.000 2.453 271 D HA 0.139 4.779 4.640 0.001 0.000 0.238 271 D C 0.442 176.646 176.300 -0.159 0.000 1.088 271 D CA -0.222 53.713 54.000 -0.109 0.000 0.854 271 D CB 1.042 41.803 40.800 -0.065 0.000 1.076 271 D HN 0.448 nan 8.370 nan 0.000 0.533 272 K N 1.654 121.910 120.400 -0.240 0.000 2.152 272 K HA -0.151 4.170 4.320 0.001 0.000 0.206 272 K C 1.492 177.937 176.600 -0.260 0.000 1.048 272 K CA 1.735 57.782 56.287 -0.400 0.000 0.933 272 K CB 0.134 32.330 32.500 -0.508 0.000 0.721 272 K HN 0.495 nan 8.250 nan 0.000 0.447 273 T N -1.537 112.925 114.554 -0.153 0.000 3.085 273 T HA 0.062 4.413 4.350 0.001 0.000 0.263 273 T C 1.256 175.927 174.700 -0.049 0.000 1.127 273 T CA 0.372 62.424 62.100 -0.080 0.000 1.103 273 T CB 0.111 68.944 68.868 -0.058 0.000 0.921 273 T HN 0.025 nan 8.240 nan 0.000 0.510 274 K N 0.691 121.056 120.400 -0.058 0.000 2.404 274 K HA 0.398 4.718 4.320 0.001 0.000 0.194 274 K C 0.453 177.041 176.600 -0.020 0.000 1.023 274 K CA 0.041 56.308 56.287 -0.032 0.000 1.094 274 K CB 0.100 32.581 32.500 -0.031 0.000 0.841 274 K HN 0.469 nan 8.250 nan 0.000 0.523 275 L N 0.248 121.459 121.223 -0.019 0.000 2.303 275 L HA 0.522 4.863 4.340 0.001 0.000 0.266 275 L C -0.092 176.840 176.870 0.104 0.000 1.011 275 L CA -1.190 53.665 54.840 0.026 0.000 0.818 275 L CB 1.415 43.482 42.059 0.014 0.000 1.326 275 L HN -0.213 nan 8.230 nan 0.000 0.435 276 I N 0.517 121.139 120.570 0.088 0.000 2.377 276 I HA 0.170 4.340 4.170 0.001 0.000 0.293 276 I C -0.448 175.661 176.117 -0.013 0.000 0.987 276 I CA -0.368 60.967 61.300 0.057 0.000 1.185 276 I CB 1.658 39.656 38.000 -0.003 0.000 1.341 276 I HN 0.472 nan 8.210 nan 0.000 0.455 277 D N 5.705 126.062 120.400 -0.071 0.000 2.338 277 D HA 0.108 4.749 4.640 0.001 0.000 0.255 277 D C -0.261 175.833 176.300 -0.343 0.000 1.237 277 D CA -0.013 53.687 54.000 -0.499 0.000 0.883 277 D CB 0.756 41.346 40.800 -0.351 0.000 1.087 277 D HN 0.501 nan 8.370 nan 0.000 0.485 278 c N 3.089 121.470 118.600 -0.365 0.000 2.742 278 c HA 0.175 4.745 4.570 0.001 0.000 0.283 278 c C 2.101 176.171 174.090 -0.033 0.000 1.451 278 c CA -0.435 55.828 56.329 -0.110 0.000 1.785 278 c CB -1.210 41.321 42.510 0.034 0.000 2.664 278 c HN 0.595 nan 8.230 nan 0.000 0.544 279 S N 2.291 117.897 115.700 -0.156 0.000 2.400 279 S HA -0.191 4.280 4.470 0.001 0.000 0.232 279 S C 1.660 176.246 174.600 -0.024 0.000 1.025 279 S CA 2.146 60.300 58.200 -0.077 0.000 0.993 279 S CB -0.268 62.843 63.200 -0.148 0.000 0.808 279 S HN 0.912 nan 8.310 nan 0.000 0.478 280 D N 1.151 121.534 120.400 -0.028 0.000 2.392 280 D HA -0.036 4.604 4.640 0.001 0.000 0.228 280 D C 1.312 177.633 176.300 0.034 0.000 1.003 280 D CA 0.274 54.278 54.000 0.007 0.000 0.917 280 D CB -0.379 40.434 40.800 0.021 0.000 0.890 280 D HN 0.290 nan 8.370 nan 0.000 0.532 281 V N 0.434 120.341 119.914 -0.010 0.000 2.951 281 V HA -0.010 4.110 4.120 0.001 0.000 0.255 281 V C 1.125 177.218 176.094 -0.003 0.000 1.088 281 V CA 0.222 62.483 62.300 -0.064 0.000 1.109 281 V CB -0.392 31.265 31.823 -0.277 0.000 0.724 281 V HN 0.220 nan 8.190 nan 0.000 0.471 282 I N 2.071 122.626 120.570 -0.025 0.000 2.618 282 I HA 0.181 4.351 4.170 0.001 0.000 0.284 282 I C -2.060 174.026 176.117 -0.052 0.000 1.146 282 I CA -2.702 58.540 61.300 -0.097 0.000 1.425 282 I CB -0.299 37.635 38.000 -0.111 0.000 1.383 282 I HN 0.099 nan 8.210 nan 0.000 0.562 283 P HA 0.048 nan 4.420 nan 0.000 0.270 283 P C -0.293 176.982 177.300 -0.042 0.000 1.223 283 P CA -0.088 62.992 63.100 -0.034 0.000 0.785 283 P CB 0.210 31.883 31.700 -0.046 0.000 0.923 284 T N 3.993 118.533 114.554 -0.023 0.000 2.769 284 T HA 0.215 4.565 4.350 0.001 0.000 0.293 284 T C -2.041 172.637 174.700 -0.036 0.000 0.931 284 T CA -0.714 61.370 62.100 -0.025 0.000 1.139 284 T CB -0.621 68.240 68.868 -0.012 0.000 0.881 284 T HN 0.307 nan 8.240 nan 0.000 0.532 285 P HA 0.244 nan 4.420 nan 0.000 0.269 285 P C -2.315 174.968 177.300 -0.027 0.000 1.209 285 P CA -1.313 61.757 63.100 -0.050 0.000 0.776 285 P CB -0.325 31.340 31.700 -0.058 0.000 0.876 286 P HA 0.194 nan 4.420 nan 0.000 0.272 286 P C -0.663 176.637 177.300 0.001 0.000 1.240 286 P CA -0.327 62.767 63.100 -0.010 0.000 0.791 286 P CB 0.343 32.038 31.700 -0.009 0.000 0.978 287 A N 1.401 124.225 122.820 0.005 0.000 2.351 287 A HA 0.273 4.593 4.320 0.001 0.000 0.257 287 A C -0.083 177.512 177.584 0.019 0.000 1.087 287 A CA -0.425 51.619 52.037 0.013 0.000 0.798 287 A CB -0.395 18.609 19.000 0.008 0.000 1.033 287 A HN 0.560 nan 8.150 nan 0.000 0.488 288 L N 2.234 123.473 121.223 0.027 0.000 2.667 288 L HA 0.110 4.450 4.340 0.001 0.000 0.278 288 L C 0.275 177.156 176.870 0.019 0.000 1.217 288 L CA 0.856 55.713 54.840 0.028 0.000 0.935 288 L CB -0.188 41.886 42.059 0.025 0.000 1.193 288 L HN 0.538 nan 8.230 nan 0.000 0.493 289 V N 3.262 123.189 119.914 0.022 0.000 2.407 289 V HA 0.970 5.090 4.120 0.001 0.000 0.278 289 V C 0.548 176.660 176.094 0.030 0.000 1.037 289 V CA -0.099 62.212 62.300 0.020 0.000 0.900 289 V CB 0.426 32.261 31.823 0.019 0.000 0.983 289 V HN 1.257 nan 8.190 nan 0.000 0.459 290 G N 2.757 111.572 108.800 0.025 0.000 2.675 290 G HA2 0.455 4.415 3.960 0.001 0.000 0.686 290 G HA3 0.455 4.415 3.960 0.001 0.000 0.686 290 G C -0.368 174.551 174.900 0.031 0.000 1.215 290 G CA -0.261 44.863 45.100 0.040 0.000 0.777 290 G HN 2.024 nan 8.290 nan 0.000 0.638 291 A N 0.824 123.659 122.820 0.025 0.000 2.303 291 A HA 1.030 5.351 4.320 0.001 0.000 0.317 291 A C 0.936 178.607 177.584 0.147 0.000 1.149 291 A CA 0.797 52.861 52.037 0.045 0.000 0.822 291 A CB 1.041 20.048 19.000 0.011 0.000 1.131 291 A HN 2.626 nan 8.150 nan 0.000 0.493 292 A N 2.210 125.101 122.820 0.118 0.000 2.445 292 A HA 0.602 4.923 4.320 0.001 0.000 0.242 292 A C 0.251 177.972 177.584 0.228 0.000 1.075 292 A CA 0.106 52.231 52.037 0.147 0.000 0.777 292 A CB -0.141 18.887 19.000 0.045 0.000 1.013 292 A HN 1.340 nan 8.150 nan 0.000 0.493 293 H N -0.059 119.016 119.070 0.009 0.000 2.990 293 H HA 0.475 5.031 4.556 0.001 0.000 0.336 293 H C -1.329 174.007 175.328 0.013 0.000 1.306 293 H CA -1.255 54.805 56.048 0.020 0.000 1.118 293 H CB 0.209 29.982 29.762 0.018 0.000 1.856 293 H HN 0.489 nan 8.280 nan 0.000 0.538 294 L N 2.225 123.506 121.223 0.097 0.000 2.490 294 L HA 0.167 4.508 4.340 0.001 0.000 0.274 294 L C -1.974 174.870 176.870 -0.044 0.000 1.201 294 L CA -1.535 53.304 54.840 -0.002 0.000 0.869 294 L CB 0.109 42.228 42.059 0.099 0.000 1.123 294 L HN 0.362 nan 8.230 nan 0.000 0.484 295 P HA 0.036 nan 4.420 nan 0.000 0.270 295 P C -0.556 176.847 177.300 0.171 0.000 1.223 295 P CA -0.471 62.579 63.100 -0.084 0.000 0.785 295 P CB 0.481 32.041 31.700 -0.234 0.000 0.923 296 A N 1.376 124.298 122.820 0.171 0.000 2.565 296 A HA 0.351 4.671 4.320 0.001 0.000 0.237 296 A C 1.567 179.296 177.584 0.242 0.000 1.053 296 A CA 0.999 53.144 52.037 0.180 0.000 0.755 296 A CB -1.599 17.476 19.000 0.124 0.000 0.980 296 A HN 0.904 nan 8.150 nan 0.000 0.506 297 G N 0.696 109.586 108.800 0.150 0.000 2.225 297 G HA2 -0.234 3.727 3.960 0.001 0.000 0.254 297 G HA3 -0.234 3.727 3.960 0.001 0.000 0.254 297 G C 0.034 174.901 174.900 -0.055 0.000 0.988 297 G CA 0.436 45.554 45.100 0.031 0.000 0.625 297 G HN 0.723 nan 8.290 nan 0.000 0.527 298 F N 1.991 121.942 119.950 0.002 0.000 2.377 298 F HA 0.685 5.213 4.527 0.001 0.000 0.328 298 F C 1.014 176.815 175.800 0.000 0.000 1.094 298 F CA 0.062 58.058 58.000 -0.008 0.000 1.093 298 F CB 1.895 40.885 39.000 -0.016 0.000 1.214 298 F HN 0.348 nan 8.300 nan 0.000 0.518 299 S N 1.357 117.147 115.700 0.151 0.000 2.811 299 S HA 0.447 4.918 4.470 0.001 0.000 0.311 299 S C 0.199 174.848 174.600 0.082 0.000 1.152 299 S CA -0.753 57.505 58.200 0.098 0.000 0.864 299 S CB 1.093 64.319 63.200 0.042 0.000 1.226 299 S HN 0.554 nan 8.310 nan 0.000 0.541 300 L N 1.802 123.057 121.223 0.052 0.000 2.275 300 L HA 0.034 4.375 4.340 0.001 0.000 0.215 300 L C 2.470 179.327 176.870 -0.022 0.000 1.119 300 L CA 2.076 56.926 54.840 0.018 0.000 0.790 300 L CB -0.775 41.313 42.059 0.049 0.000 0.919 300 L HN 0.909 nan 8.230 nan 0.000 0.443 301 S N -2.303 113.393 115.700 -0.006 0.000 2.474 301 S HA -0.113 4.358 4.470 0.001 0.000 0.235 301 S C 1.425 176.008 174.600 -0.028 0.000 0.997 301 S CA 0.835 59.022 58.200 -0.021 0.000 0.949 301 S CB -0.531 62.659 63.200 -0.017 0.000 0.766 301 S HN 0.473 nan 8.310 nan 0.000 0.517 302 D N 1.320 121.719 120.400 -0.002 0.000 2.363 302 D HA 0.104 4.745 4.640 0.001 0.000 0.220 302 D C 0.043 176.326 176.300 -0.029 0.000 0.994 302 D CA 0.314 54.334 54.000 0.034 0.000 0.890 302 D CB 0.114 41.040 40.800 0.210 0.000 0.906 302 D HN 0.286 nan 8.370 nan 0.000 0.530 303 V N 1.977 121.811 119.914 -0.133 0.000 2.432 303 V HA 0.048 4.169 4.120 0.001 0.000 0.275 303 V C 0.440 176.401 176.094 -0.221 0.000 1.043 303 V CA -0.498 61.626 62.300 -0.294 0.000 0.925 303 V CB 1.451 32.896 31.823 -0.630 0.000 0.985 303 V HN -0.047 nan 8.190 nan 0.000 0.466 304 E N 5.172 125.254 120.200 -0.197 0.000 1.941 304 E HA 0.178 4.528 4.350 0.001 0.000 0.275 304 E C -0.397 176.117 176.600 -0.144 0.000 1.113 304 E CA -0.219 56.094 56.400 -0.145 0.000 0.878 304 E CB 0.417 30.038 29.700 -0.131 0.000 1.070 304 E HN 0.630 nan 8.360 nan 0.000 0.399 305 Q N 1.255 120.991 119.800 -0.106 0.000 2.311 305 Q HA 0.168 4.508 4.340 0.001 0.000 0.272 305 Q C 0.422 176.416 176.000 -0.011 0.000 1.012 305 Q CA 0.069 55.856 55.803 -0.027 0.000 0.891 305 Q CB 1.172 29.923 28.738 0.022 0.000 1.201 305 Q HN 0.626 nan 8.270 nan 0.000 0.391 306 A N 1.901 124.732 122.820 0.018 0.000 2.498 306 A HA 0.093 4.413 4.320 0.001 0.000 0.238 306 A C 0.202 177.799 177.584 0.020 0.000 1.225 306 A CA -0.286 51.746 52.037 -0.008 0.000 0.978 306 A CB 0.571 19.535 19.000 -0.059 0.000 1.142 306 A HN 0.744 nan 8.150 nan 0.000 0.552 307 c N 1.145 119.780 118.600 0.059 0.000 2.303 307 c HA 0.625 5.196 4.570 0.001 0.000 0.341 307 c C 1.926 176.043 174.090 0.044 0.000 1.244 307 c CA 0.007 56.370 56.329 0.056 0.000 1.765 307 c CB -0.261 42.296 42.510 0.078 0.000 2.379 307 c HN 0.620 nan 8.230 nan 0.000 0.530 308 A N 4.711 127.548 122.820 0.029 0.000 1.898 308 A HA 0.087 4.407 4.320 0.001 0.000 0.216 308 A C 2.228 179.827 177.584 0.025 0.000 1.181 308 A CA 1.912 53.963 52.037 0.023 0.000 0.620 308 A CB -0.610 18.399 19.000 0.015 0.000 0.819 308 A HN 1.294 nan 8.150 nan 0.000 0.442 309 A N -1.493 121.343 122.820 0.025 0.000 2.016 309 A HA 0.275 4.595 4.320 0.001 0.000 0.217 309 A C 1.018 178.615 177.584 0.022 0.000 1.162 309 A CA 1.453 53.503 52.037 0.021 0.000 0.662 309 A CB -0.173 18.838 19.000 0.019 0.000 0.812 309 A HN 0.367 nan 8.150 nan 0.000 0.450 310 T N 1.147 115.718 114.554 0.029 0.000 2.881 310 T HA 0.535 4.886 4.350 0.001 0.000 0.290 310 T C -3.118 171.609 174.700 0.046 0.000 1.000 310 T CA -1.165 60.950 62.100 0.025 0.000 0.978 310 T CB 2.014 70.888 68.868 0.011 0.000 0.997 310 T HN -0.063 nan 8.240 nan 0.000 0.443 311 P HA 0.309 nan 4.420 nan 0.000 0.280 311 P C -0.270 177.099 177.300 0.115 0.000 1.244 311 P CA -0.708 62.442 63.100 0.085 0.000 0.784 311 P CB 0.230 31.968 31.700 0.064 0.000 0.913 312 F N 5.647 125.605 119.950 0.014 0.000 2.623 312 F HA 0.005 4.533 4.527 0.001 0.000 0.381 312 F C -1.405 174.403 175.800 0.015 0.000 1.081 312 F CA -0.821 57.190 58.000 0.018 0.000 1.293 312 F CB -0.260 38.752 39.000 0.020 0.000 1.006 312 F HN 0.311 nan 8.300 nan 0.000 0.578 313 P HA 0.128 nan 4.420 nan 0.000 0.268 313 P C -0.959 176.362 177.300 0.035 0.000 1.204 313 P CA -0.265 62.740 63.100 -0.158 0.000 0.768 313 P CB 0.440 31.973 31.700 -0.278 0.000 0.842 314 A N 3.868 126.724 122.820 0.059 0.000 2.613 314 A HA 0.178 4.498 4.320 0.001 0.000 0.230 314 A C 0.044 177.682 177.584 0.090 0.000 1.051 314 A CA 0.581 52.671 52.037 0.088 0.000 0.754 314 A CB -0.562 18.469 19.000 0.050 0.000 0.979 314 A HN 0.612 nan 8.150 nan 0.000 0.510 315 L N 0.683 121.978 121.223 0.120 0.000 2.472 315 L HA 0.343 4.684 4.340 0.001 0.000 0.260 315 L C 0.460 177.393 176.870 0.105 0.000 0.963 315 L CA -0.659 54.252 54.840 0.119 0.000 0.829 315 L CB 2.469 44.638 42.059 0.185 0.000 1.348 315 L HN 0.841 nan 8.230 nan 0.000 0.408 316 T N 1.296 115.905 114.554 0.092 0.000 2.856 316 T HA 0.617 4.967 4.350 0.001 0.000 0.306 316 T C -0.263 174.523 174.700 0.142 0.000 1.062 316 T CA 0.053 62.205 62.100 0.086 0.000 1.083 316 T CB 0.823 69.712 68.868 0.035 0.000 0.984 316 T HN 0.681 nan 8.240 nan 0.000 0.542 317 A N 2.755 125.651 122.820 0.127 0.000 2.539 317 A HA 0.627 4.948 4.320 0.001 0.000 0.296 317 A C -1.193 176.483 177.584 0.153 0.000 1.073 317 A CA -0.909 51.232 52.037 0.173 0.000 0.700 317 A CB 1.231 20.318 19.000 0.144 0.000 1.296 317 A HN 0.739 nan 8.150 nan 0.000 0.405 318 D N 1.907 122.431 120.400 0.207 0.000 2.339 318 D HA 0.536 5.177 4.640 0.001 0.000 0.245 318 D C -2.000 174.360 176.300 0.098 0.000 1.115 318 D CA -0.505 53.579 54.000 0.141 0.000 0.917 318 D CB 0.387 41.292 40.800 0.174 0.000 1.192 318 D HN 0.328 nan 8.370 nan 0.000 0.428 319 P HA 0.000 nan 4.420 nan 0.000 0.216 319 P CA 0.000 63.129 63.100 0.049 0.000 0.800 319 P CB 0.000 31.719 31.700 0.032 0.000 0.726