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 2poh_1_F DATA FIRST_RESID 2 DATA SEQUENCE ADPSLNNPVV IQATRLDASI LPRNVFSKSY LLYVIAQGTD VGAIAGKANE DATA SEQUENCE AGQGAYDAQV KNDEQDVELA DHEARIKQLR IDVDDHESRI TANTKAITAL DATA SEQUENCE NVRVTTAEGE IASLQTNVSA LDGRVTTAEN NISALQADYV SKTATTSQSL DATA SEQUENCE ASPLNVTTSY SVGGKKVVGA RQTGWTAATG TANKGVFDAD LTFAVSDTYT DATA SEQUENCE QSEIQAIANA LITERRRTKA XEDALRAHGL ID 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.673 177.584 0.148 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.901 19.000 -0.166 0.000 0.831 3 D N 4.563 125.048 120.400 0.142 0.000 2.363 3 D HA 0.246 4.886 4.640 -0.000 0.000 0.263 3 D C -1.051 175.391 176.300 0.235 0.000 1.258 3 D CA -1.212 52.877 54.000 0.149 0.000 0.907 3 D CB 1.105 41.958 40.800 0.089 0.000 1.107 3 D HN 0.261 nan 8.370 nan 0.000 0.495 4 P HA -0.013 nan 4.420 nan 0.000 0.242 4 P C 1.057 178.281 177.300 -0.128 0.000 1.197 4 P CA 0.158 63.200 63.100 -0.098 0.000 0.765 4 P CB 0.395 32.046 31.700 -0.082 0.000 0.936 5 S N 0.136 115.820 115.700 -0.027 0.000 2.383 5 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 5 S C 1.828 176.403 174.600 -0.043 0.000 1.030 5 S CA 0.892 59.073 58.200 -0.031 0.000 1.002 5 S CB -0.951 62.248 63.200 -0.001 0.000 0.829 5 S HN 0.174 nan 8.310 nan 0.000 0.467 6 L N 1.055 122.270 121.223 -0.013 0.000 2.010 6 L HA -0.224 4.116 4.340 -0.000 0.000 0.219 6 L C 1.805 178.646 176.870 -0.049 0.000 1.077 6 L CA 0.992 55.841 54.840 0.016 0.000 0.773 6 L CB -0.944 41.206 42.059 0.151 0.000 0.892 6 L HN 0.301 nan 8.230 nan 0.000 0.436 7 N N 0.186 118.774 118.700 -0.186 0.000 2.216 7 N HA -0.076 4.664 4.740 -0.000 0.000 0.258 7 N C 0.192 175.633 175.510 -0.115 0.000 1.262 7 N CA 0.295 53.231 53.050 -0.189 0.000 0.907 7 N CB -0.395 37.888 38.487 -0.341 0.000 0.977 7 N HN 0.136 nan 8.380 nan 0.000 0.436 8 N N -0.563 118.072 118.700 -0.108 0.000 2.568 8 N HA -0.125 4.615 4.740 -0.000 0.000 0.277 8 N C -2.531 172.951 175.510 -0.046 0.000 1.200 8 N CA -0.416 52.592 53.050 -0.070 0.000 0.702 8 N CB -0.202 38.245 38.487 -0.066 0.000 0.889 8 N HN 0.352 nan 8.380 nan 0.000 0.546 9 P HA -0.046 nan 4.420 nan 0.000 0.272 9 P C -0.238 177.050 177.300 -0.020 0.000 1.243 9 P CA -0.093 62.992 63.100 -0.025 0.000 0.803 9 P CB 0.632 32.318 31.700 -0.022 0.000 0.974 10 V N 1.384 121.290 119.914 -0.014 0.000 2.364 10 V HA 0.156 4.276 4.120 -0.000 0.000 0.272 10 V C 0.039 176.127 176.094 -0.010 0.000 1.036 10 V CA -0.576 61.718 62.300 -0.011 0.000 0.880 10 V CB 1.346 33.164 31.823 -0.008 0.000 0.991 10 V HN 0.329 nan 8.190 nan 0.000 0.460 11 V N 8.832 128.740 119.914 -0.009 0.000 2.370 11 V HA 0.586 4.706 4.120 -0.000 0.000 0.279 11 V C -0.003 176.088 176.094 -0.006 0.000 1.029 11 V CA -0.287 62.008 62.300 -0.008 0.000 0.870 11 V CB 1.331 33.148 31.823 -0.009 0.000 0.984 11 V HN 0.769 nan 8.190 nan 0.000 0.451 12 I N 3.847 124.413 120.570 -0.006 0.000 3.100 12 I HA 0.629 4.799 4.170 -0.000 0.000 0.312 12 I C -0.012 176.103 176.117 -0.004 0.000 1.063 12 I CA -1.159 60.139 61.300 -0.004 0.000 1.031 12 I CB 1.912 39.910 38.000 -0.005 0.000 1.243 12 I HN 0.774 nan 8.210 nan 0.000 0.483 13 Q N 2.208 122.007 119.800 -0.002 0.000 2.330 13 Q HA 0.270 4.610 4.340 -0.000 0.000 0.279 13 Q C 0.408 176.406 176.000 -0.003 0.000 1.024 13 Q CA 0.110 55.912 55.803 -0.001 0.000 0.900 13 Q CB 1.407 30.146 28.738 0.001 0.000 1.221 13 Q HN 0.815 nan 8.270 nan 0.000 0.396 14 A N 3.547 126.365 122.820 -0.004 0.000 2.235 14 A HA 0.054 4.374 4.320 -0.000 0.000 0.208 14 A C 0.477 178.058 177.584 -0.005 0.000 1.172 14 A CA 0.254 52.288 52.037 -0.005 0.000 0.786 14 A CB -0.143 18.855 19.000 -0.005 0.000 0.804 14 A HN 0.786 nan 8.150 nan 0.000 0.479 15 T N 1.600 116.152 114.554 -0.004 0.000 2.901 15 T HA 0.405 4.755 4.350 -0.000 0.000 0.301 15 T C -0.039 174.658 174.700 -0.005 0.000 1.012 15 T CA -0.010 62.088 62.100 -0.003 0.000 1.135 15 T CB 0.496 69.364 68.868 -0.001 0.000 0.936 15 T HN 0.522 nan 8.240 nan 0.000 0.539 16 R N 2.198 122.695 120.500 -0.006 0.000 2.358 16 R HA 0.464 4.804 4.340 -0.000 0.000 0.309 16 R C -0.920 175.376 176.300 -0.008 0.000 1.026 16 R CA -1.045 55.049 56.100 -0.009 0.000 0.909 16 R CB -0.343 29.950 30.300 -0.011 0.000 1.153 16 R HN 0.399 nan 8.270 nan 0.000 0.515 17 L N -0.282 120.937 121.223 -0.006 0.000 2.534 17 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 17 L C 0.187 177.054 176.870 -0.005 0.000 1.178 17 L CA 0.442 55.281 54.840 -0.001 0.000 0.907 17 L CB 0.070 42.134 42.059 0.008 0.000 1.164 17 L HN 0.746 nan 8.230 nan 0.000 0.482 18 D N 1.407 121.804 120.400 -0.004 0.000 4.318 18 D HA -0.023 4.617 4.640 -0.000 0.000 0.187 18 D C 0.989 177.286 176.300 -0.005 0.000 0.460 18 D CA 0.655 54.652 54.000 -0.004 0.000 0.635 18 D CB -0.261 40.534 40.800 -0.007 0.000 1.653 18 D HN 0.718 nan 8.370 nan 0.000 0.093 19 A N 0.147 122.963 122.820 -0.006 0.000 2.278 19 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 19 A C 0.979 178.557 177.584 -0.010 0.000 1.213 19 A CA 1.118 53.151 52.037 -0.007 0.000 0.840 19 A CB 0.019 19.014 19.000 -0.007 0.000 0.866 19 A HN 0.283 nan 8.150 nan 0.000 0.489 20 S N -1.496 114.198 115.700 -0.010 0.000 3.884 20 S HA -0.156 4.314 4.470 -0.000 0.000 0.374 20 S C 0.426 175.010 174.600 -0.025 0.000 0.971 20 S CA 0.802 58.993 58.200 -0.016 0.000 1.152 20 S CB -1.918 61.273 63.200 -0.014 0.000 0.877 20 S HN 1.364 nan 8.310 nan 0.000 0.491 21 I N -1.382 119.173 120.570 -0.025 0.000 3.889 21 I HA 0.489 4.659 4.170 -0.000 0.000 0.332 21 I C -0.143 175.941 176.117 -0.056 0.000 1.493 21 I CA -0.240 61.041 61.300 -0.032 0.000 1.158 21 I CB 0.166 38.156 38.000 -0.018 0.000 1.117 21 I HN 0.240 nan 8.210 nan 0.000 0.411 22 L N 0.716 121.888 121.223 -0.084 0.000 2.303 22 L HA 0.704 5.044 4.340 -0.000 0.000 0.266 22 L C -2.227 174.499 176.870 -0.240 0.000 1.011 22 L CA -1.816 52.913 54.840 -0.185 0.000 0.818 22 L CB 0.473 42.424 42.059 -0.180 0.000 1.326 22 L HN -0.027 nan 8.230 nan 0.000 0.435 23 P HA 0.256 nan 4.420 nan 0.000 0.276 23 P C -1.167 175.990 177.300 -0.239 0.000 1.235 23 P CA -0.597 62.333 63.100 -0.285 0.000 0.772 23 P CB 0.487 31.996 31.700 -0.319 0.000 0.871 24 R N 1.741 122.168 120.500 -0.121 0.000 2.528 24 R HA 0.305 4.645 4.340 -0.000 0.000 0.271 24 R C -0.297 175.984 176.300 -0.031 0.000 1.056 24 R CA -0.588 55.476 56.100 -0.061 0.000 1.117 24 R CB -0.081 30.197 30.300 -0.036 0.000 1.085 24 R HN 0.467 nan 8.270 nan 0.000 0.530 25 N N -0.825 117.879 118.700 0.006 0.000 2.735 25 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 25 N C -0.029 175.504 175.510 0.039 0.000 1.083 25 N CA 0.727 53.792 53.050 0.025 0.000 0.703 25 N CB -0.670 37.825 38.487 0.012 0.000 1.005 25 N HN 0.523 nan 8.380 nan 0.000 0.550 26 V N -2.465 117.489 119.914 0.067 0.000 3.289 26 V HA 0.225 4.344 4.120 -0.000 0.000 0.262 26 V C 0.271 176.534 176.094 0.282 0.000 1.707 26 V CA -0.055 62.310 62.300 0.109 0.000 1.024 26 V CB 0.129 31.977 31.823 0.041 0.000 0.871 26 V HN 0.226 nan 8.190 nan 0.000 0.397 27 F N 2.322 122.321 119.950 0.082 0.000 2.619 27 F HA 0.478 5.006 4.527 0.000 0.000 0.293 27 F C 1.294 177.186 175.800 0.153 0.000 1.119 27 F CA 0.866 58.955 58.000 0.149 0.000 1.445 27 F CB 0.274 39.352 39.000 0.129 0.000 1.119 27 F HN 0.479 nan 8.300 nan 0.000 0.573 28 S N 1.973 117.829 115.700 0.259 0.000 2.964 28 S HA -0.180 4.290 4.470 -0.000 0.000 0.829 28 S C -0.301 174.379 174.600 0.134 0.000 0.843 28 S CA -0.196 58.095 58.200 0.151 0.000 1.458 28 S CB -1.147 62.116 63.200 0.105 0.000 1.044 28 S HN 0.484 nan 8.310 nan 0.000 0.490 29 K N 3.417 123.877 120.400 0.100 0.000 2.258 29 K HA 0.214 4.534 4.320 -0.000 0.000 0.266 29 K C 0.810 177.452 176.600 0.069 0.000 1.204 29 K CA 0.840 57.173 56.287 0.077 0.000 1.206 29 K CB -0.073 32.462 32.500 0.057 0.000 0.854 29 K HN 1.224 nan 8.250 nan 0.000 0.453 30 S N 2.094 117.842 115.700 0.079 0.000 6.452 30 S HA -0.175 4.295 4.470 -0.000 0.000 0.061 30 S C 0.324 175.000 174.600 0.128 0.000 1.296 30 S CA 0.042 58.293 58.200 0.084 0.000 1.207 30 S CB -1.260 61.975 63.200 0.060 0.000 1.220 30 S HN 0.709 nan 8.310 nan 0.000 0.486 31 Y N 2.794 123.062 120.300 -0.054 0.000 2.519 31 Y HA 0.383 4.933 4.550 -0.000 0.000 0.287 31 Y C 1.661 177.517 175.900 -0.074 0.000 1.128 31 Y CA 1.325 59.349 58.100 -0.127 0.000 1.282 31 Y CB -0.031 38.235 38.460 -0.324 0.000 1.027 31 Y HN 0.407 nan 8.280 nan 0.000 0.551 32 L N -0.759 120.441 121.223 -0.039 0.000 2.044 32 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 32 L C 1.829 178.683 176.870 -0.027 0.000 1.075 32 L CA 1.507 56.338 54.840 -0.015 0.000 0.747 32 L CB -0.930 41.192 42.059 0.105 0.000 0.903 32 L HN 0.136 nan 8.230 nan 0.000 0.435 33 L N -0.764 120.470 121.223 0.019 0.000 1.978 33 L HA -0.291 4.048 4.340 -0.000 0.000 0.218 33 L C 2.462 179.336 176.870 0.006 0.000 1.075 33 L CA 2.355 57.207 54.840 0.020 0.000 0.767 33 L CB -1.770 40.317 42.059 0.048 0.000 0.890 33 L HN 0.408 nan 8.230 nan 0.000 0.434 34 Y N -0.472 119.775 120.300 -0.088 0.000 2.040 34 Y HA -0.324 4.225 4.550 -0.000 0.000 0.275 34 Y C 2.589 178.395 175.900 -0.157 0.000 1.171 34 Y CA 2.168 60.217 58.100 -0.084 0.000 1.123 34 Y CB -0.484 37.974 38.460 -0.004 0.000 0.963 34 Y HN -0.060 nan 8.280 nan 0.000 0.493 35 V N -0.005 119.825 119.914 -0.140 0.000 2.233 35 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 35 V C 2.291 178.299 176.094 -0.144 0.000 1.050 35 V CA 2.148 64.313 62.300 -0.225 0.000 1.010 35 V CB -0.747 30.824 31.823 -0.421 0.000 0.637 35 V HN 0.431 nan 8.190 nan 0.000 0.444 36 I N 0.621 121.129 120.570 -0.104 0.000 2.163 36 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 36 I C 2.580 178.639 176.117 -0.096 0.000 1.085 36 I CA 1.771 63.029 61.300 -0.071 0.000 1.347 36 I CB -1.502 36.474 38.000 -0.040 0.000 1.044 36 I HN 0.278 nan 8.210 nan 0.000 0.408 37 A N -0.668 122.074 122.820 -0.130 0.000 1.972 37 A HA -0.272 4.047 4.320 -0.000 0.000 0.219 37 A C 2.342 179.813 177.584 -0.187 0.000 1.169 37 A CA 1.786 53.733 52.037 -0.149 0.000 0.635 37 A CB -0.703 18.195 19.000 -0.170 0.000 0.810 37 A HN 0.574 nan 8.150 nan 0.000 0.446 38 Q N -0.692 118.955 119.800 -0.255 0.000 2.079 38 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 38 Q C 2.098 178.025 176.000 -0.122 0.000 0.974 38 Q CA 1.435 57.092 55.803 -0.243 0.000 0.840 38 Q CB -0.480 28.088 28.738 -0.283 0.000 0.898 38 Q HN 0.583 nan 8.270 nan 0.000 0.430 39 G N -0.306 108.440 108.800 -0.090 0.000 2.422 39 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 39 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 39 G C 1.363 176.233 174.900 -0.050 0.000 1.146 39 G CA 1.282 46.351 45.100 -0.052 0.000 0.769 39 G HN 0.342 nan 8.290 nan 0.000 0.547 40 T N 1.107 115.624 114.554 -0.061 0.000 2.622 40 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 40 T C 2.070 176.739 174.700 -0.051 0.000 1.047 40 T CA 1.591 63.661 62.100 -0.050 0.000 1.159 40 T CB -0.350 68.486 68.868 -0.053 0.000 0.863 40 T HN 0.202 nan 8.240 nan 0.000 0.422 41 D N 0.644 121.003 120.400 -0.069 0.000 2.149 41 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 41 D C 2.170 178.442 176.300 -0.046 0.000 0.990 41 D CA 0.551 54.514 54.000 -0.062 0.000 0.839 41 D CB -0.575 40.175 40.800 -0.085 0.000 0.948 41 D HN 0.191 nan 8.370 nan 0.000 0.460 42 V N 0.758 120.644 119.914 -0.045 0.000 2.427 42 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 42 V C 2.459 178.540 176.094 -0.021 0.000 1.051 42 V CA 2.004 64.287 62.300 -0.029 0.000 1.048 42 V CB -0.765 31.045 31.823 -0.022 0.000 0.666 42 V HN 0.265 nan 8.190 nan 0.000 0.456 43 G N -0.687 108.099 108.800 -0.023 0.000 2.402 43 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 43 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 43 G C 1.780 176.670 174.900 -0.017 0.000 1.162 43 G CA 0.941 46.031 45.100 -0.018 0.000 0.777 43 G HN 0.582 nan 8.290 nan 0.000 0.539 44 A N 1.130 123.937 122.820 -0.021 0.000 1.865 44 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 44 A C 2.385 179.961 177.584 -0.015 0.000 1.191 44 A CA 1.497 53.523 52.037 -0.018 0.000 0.623 44 A CB -0.490 18.497 19.000 -0.022 0.000 0.826 44 A HN 0.359 nan 8.150 nan 0.000 0.444 45 I N -0.012 120.548 120.570 -0.017 0.000 2.194 45 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 45 I C 2.890 179.002 176.117 -0.009 0.000 1.093 45 I CA 1.249 62.542 61.300 -0.012 0.000 1.355 45 I CB -0.322 37.670 38.000 -0.014 0.000 1.046 45 I HN 0.360 nan 8.210 nan 0.000 0.413 46 A N 0.778 123.593 122.820 -0.009 0.000 1.930 46 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 46 A C 2.456 180.036 177.584 -0.006 0.000 1.175 46 A CA 1.676 53.709 52.037 -0.007 0.000 0.627 46 A CB -1.346 17.650 19.000 -0.008 0.000 0.815 46 A HN 0.457 nan 8.150 nan 0.000 0.443 47 G N 0.242 109.037 108.800 -0.007 0.000 2.421 47 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 47 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 47 G C 1.630 176.527 174.900 -0.004 0.000 1.171 47 G CA 1.536 46.633 45.100 -0.006 0.000 0.775 47 G HN 0.558 nan 8.290 nan 0.000 0.543 48 K N 1.430 121.828 120.400 -0.004 0.000 2.020 48 K HA 0.017 4.337 4.320 -0.000 0.000 0.212 48 K C 2.659 179.259 176.600 0.001 0.000 1.050 48 K CA 2.003 58.289 56.287 -0.002 0.000 0.929 48 K CB -1.008 31.490 32.500 -0.003 0.000 0.714 48 K HN 0.191 nan 8.250 nan 0.000 0.443 49 A N 1.056 123.875 122.820 -0.000 0.000 1.908 49 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 49 A C 1.914 179.499 177.584 0.002 0.000 1.181 49 A CA 2.037 54.075 52.037 0.001 0.000 0.627 49 A CB -0.818 18.181 19.000 -0.000 0.000 0.818 49 A HN 0.532 nan 8.150 nan 0.000 0.445 50 N N -0.153 118.547 118.700 -0.001 0.000 2.244 50 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 50 N C 1.613 177.125 175.510 0.004 0.000 1.016 50 N CA 1.507 54.556 53.050 -0.002 0.000 0.866 50 N CB -0.385 38.098 38.487 -0.006 0.000 0.980 50 N HN 0.693 nan 8.380 nan 0.000 0.430 51 E N 0.769 120.972 120.200 0.006 0.000 2.072 51 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 51 E C 1.964 178.574 176.600 0.018 0.000 0.985 51 E CA 1.067 57.473 56.400 0.011 0.000 0.801 51 E CB -0.055 29.649 29.700 0.007 0.000 0.750 51 E HN 0.346 nan 8.360 nan 0.000 0.452 52 A N 0.795 123.624 122.820 0.015 0.000 1.933 52 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 52 A C 2.370 179.971 177.584 0.028 0.000 1.175 52 A CA 1.668 53.716 52.037 0.018 0.000 0.628 52 A CB -1.108 17.900 19.000 0.013 0.000 0.814 52 A HN 0.380 nan 8.150 nan 0.000 0.444 53 G N -0.784 108.031 108.800 0.026 0.000 2.421 53 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 53 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 53 G C 1.629 176.569 174.900 0.066 0.000 1.171 53 G CA 1.228 46.350 45.100 0.036 0.000 0.775 53 G HN 0.615 nan 8.290 nan 0.000 0.543 54 Q N 0.070 119.904 119.800 0.056 0.000 2.020 54 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 54 Q C 2.694 178.768 176.000 0.123 0.000 0.982 54 Q CA 1.982 57.840 55.803 0.092 0.000 0.838 54 Q CB -0.815 27.956 28.738 0.055 0.000 0.899 54 Q HN 0.330 nan 8.270 nan 0.000 0.423 55 G N 0.246 109.088 108.800 0.070 0.000 2.556 55 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.220 55 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.220 55 G C 1.447 176.376 174.900 0.047 0.000 1.156 55 G CA 1.263 46.392 45.100 0.048 0.000 0.766 55 G HN 0.548 nan 8.290 nan 0.000 0.583 56 A N -0.300 122.556 122.820 0.060 0.000 1.898 56 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 56 A C 2.173 179.794 177.584 0.061 0.000 1.181 56 A CA 1.641 53.707 52.037 0.049 0.000 0.620 56 A CB -0.665 18.366 19.000 0.052 0.000 0.819 56 A HN 0.534 nan 8.150 nan 0.000 0.442 57 Y N 1.202 121.500 120.300 -0.004 0.000 2.097 57 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 57 Y C 1.892 177.789 175.900 -0.005 0.000 1.152 57 Y CA 2.219 60.316 58.100 -0.004 0.000 1.136 57 Y CB -0.126 38.331 38.460 -0.004 0.000 0.975 57 Y HN 0.371 nan 8.280 nan 0.000 0.498 58 D N 0.258 120.626 120.400 -0.053 0.000 2.144 58 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 58 D C 2.275 178.486 176.300 -0.147 0.000 0.984 58 D CA 1.317 55.232 54.000 -0.141 0.000 0.834 58 D CB -0.703 40.088 40.800 -0.014 0.000 0.955 58 D HN 0.504 nan 8.370 nan 0.000 0.465 59 A N 0.837 123.606 122.820 -0.085 0.000 1.873 59 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 59 A C 2.130 179.652 177.584 -0.103 0.000 1.193 59 A CA 1.809 53.803 52.037 -0.072 0.000 0.629 59 A CB -0.761 18.217 19.000 -0.037 0.000 0.826 59 A HN 0.229 nan 8.150 nan 0.000 0.447 60 Q N -0.739 118.983 119.800 -0.130 0.000 2.084 60 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 60 Q C 2.151 178.034 176.000 -0.195 0.000 0.978 60 Q CA 1.617 57.338 55.803 -0.138 0.000 0.844 60 Q CB -0.340 28.327 28.738 -0.117 0.000 0.898 60 Q HN 0.488 nan 8.270 nan 0.000 0.426 61 V N 1.453 121.167 119.914 -0.334 0.000 2.490 61 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 61 V C 2.197 178.187 176.094 -0.174 0.000 1.061 61 V CA 2.014 64.124 62.300 -0.316 0.000 1.064 61 V CB -0.426 31.122 31.823 -0.458 0.000 0.670 61 V HN 0.309 nan 8.190 nan 0.000 0.461 62 K N 0.605 120.919 120.400 -0.143 0.000 2.228 62 K HA -0.056 4.263 4.320 -0.000 0.000 0.202 62 K C 1.705 178.257 176.600 -0.080 0.000 1.051 62 K CA 1.266 57.497 56.287 -0.094 0.000 0.960 62 K CB -0.366 32.089 32.500 -0.076 0.000 0.743 62 K HN 0.341 nan 8.250 nan 0.000 0.458 63 N N 1.455 120.105 118.700 -0.084 0.000 2.188 63 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 63 N C 0.909 176.381 175.510 -0.063 0.000 1.018 63 N CA 1.391 54.401 53.050 -0.068 0.000 0.858 63 N CB -0.308 38.142 38.487 -0.062 0.000 0.989 63 N HN 0.300 nan 8.380 nan 0.000 0.426 64 D N 0.650 121.008 120.400 -0.069 0.000 2.097 64 D HA -0.129 4.510 4.640 -0.000 0.000 0.195 64 D C 1.784 178.054 176.300 -0.050 0.000 0.989 64 D CA 0.846 54.813 54.000 -0.055 0.000 0.827 64 D CB -0.220 40.547 40.800 -0.055 0.000 0.966 64 D HN 0.349 nan 8.370 nan 0.000 0.456 65 E N 0.474 120.641 120.200 -0.056 0.000 2.085 65 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 65 E C 2.130 178.697 176.600 -0.056 0.000 0.994 65 E CA 1.203 57.573 56.400 -0.050 0.000 0.801 65 E CB 0.102 29.771 29.700 -0.051 0.000 0.743 65 E HN 0.324 nan 8.360 nan 0.000 0.453 66 Q N 0.100 119.861 119.800 -0.065 0.000 2.030 66 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 66 Q C 1.874 177.825 176.000 -0.082 0.000 0.986 66 Q CA 1.538 57.293 55.803 -0.080 0.000 0.843 66 Q CB -0.161 28.532 28.738 -0.074 0.000 0.904 66 Q HN 0.276 nan 8.270 nan 0.000 0.420 67 D N 0.099 120.462 120.400 -0.062 0.000 2.228 67 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 67 D C 1.854 178.128 176.300 -0.044 0.000 0.988 67 D CA 1.254 55.224 54.000 -0.051 0.000 0.864 67 D CB -0.097 40.680 40.800 -0.038 0.000 0.928 67 D HN 0.287 nan 8.370 nan 0.000 0.469 68 V N -0.338 119.551 119.914 -0.041 0.000 2.788 68 V HA -0.066 4.054 4.120 -0.000 0.000 0.251 68 V C 1.671 177.750 176.094 -0.025 0.000 1.068 68 V CA 1.481 63.767 62.300 -0.025 0.000 1.090 68 V CB -0.464 31.350 31.823 -0.015 0.000 0.710 68 V HN 0.216 nan 8.190 nan 0.000 0.467 69 E N 0.329 120.491 120.200 -0.063 0.000 2.318 69 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 69 E C 2.137 178.620 176.600 -0.195 0.000 0.998 69 E CA 0.647 56.999 56.400 -0.081 0.000 0.859 69 E CB -0.285 29.341 29.700 -0.124 0.000 0.812 69 E HN 0.556 nan 8.360 nan 0.000 0.492 70 L N 1.166 122.280 121.223 -0.182 0.000 1.970 70 L HA -0.192 4.147 4.340 -0.000 0.000 0.212 70 L C 2.687 179.548 176.870 -0.015 0.000 1.071 70 L CA 1.580 56.340 54.840 -0.133 0.000 0.751 70 L CB -0.433 41.571 42.059 -0.092 0.000 0.889 70 L HN 0.316 nan 8.230 nan 0.000 0.432 71 A N -0.676 122.141 122.820 -0.005 0.000 1.929 71 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 71 A C 1.899 179.512 177.584 0.048 0.000 1.176 71 A CA 1.832 53.880 52.037 0.019 0.000 0.628 71 A CB -0.567 18.437 19.000 0.006 0.000 0.816 71 A HN 0.497 nan 8.150 nan 0.000 0.444 72 D N -1.081 119.360 120.400 0.068 0.000 2.144 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 72 D C 1.612 178.000 176.300 0.146 0.000 0.984 72 D CA 1.407 55.465 54.000 0.098 0.000 0.834 72 D CB -0.247 40.621 40.800 0.113 0.000 0.955 72 D HN 0.532 nan 8.370 nan 0.000 0.465 73 H N -0.560 118.504 119.070 -0.009 0.000 2.457 73 H HA 0.047 4.603 4.556 -0.000 0.000 0.294 73 H C 1.676 176.998 175.328 -0.010 0.000 1.064 73 H CA 1.382 57.425 56.048 -0.010 0.000 1.330 73 H CB -0.054 29.702 29.762 -0.009 0.000 1.395 73 H HN 0.244 nan 8.280 nan 0.000 0.541 74 E N 0.166 120.435 120.200 0.115 0.000 2.112 74 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 74 E C 2.232 178.848 176.600 0.026 0.000 0.979 74 E CA 0.887 57.319 56.400 0.054 0.000 0.814 74 E CB -0.115 29.608 29.700 0.038 0.000 0.762 74 E HN 0.395 nan 8.360 nan 0.000 0.460 75 A N 0.766 123.602 122.820 0.026 0.000 1.969 75 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 75 A C 2.059 179.639 177.584 -0.007 0.000 1.169 75 A CA 1.414 53.457 52.037 0.009 0.000 0.635 75 A CB -0.303 18.705 19.000 0.013 0.000 0.810 75 A HN 0.189 nan 8.150 nan 0.000 0.445 76 R N -0.745 119.745 120.500 -0.017 0.000 2.090 76 R HA 0.242 4.582 4.340 -0.000 0.000 0.219 76 R C 1.948 178.220 176.300 -0.047 0.000 1.100 76 R CA 0.801 56.876 56.100 -0.042 0.000 0.991 76 R CB -0.411 29.847 30.300 -0.070 0.000 0.893 76 R HN 0.426 nan 8.270 nan 0.000 0.443 77 I N 1.633 122.177 120.570 -0.043 0.000 2.118 77 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 77 I C 2.385 178.484 176.117 -0.030 0.000 1.070 77 I CA 1.438 62.717 61.300 -0.037 0.000 1.327 77 I CB -0.263 37.726 38.000 -0.019 0.000 1.034 77 I HN 0.053 nan 8.210 nan 0.000 0.405 78 K N 0.726 121.115 120.400 -0.020 0.000 2.103 78 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 78 K C 2.053 178.637 176.600 -0.027 0.000 1.048 78 K CA 1.517 57.793 56.287 -0.018 0.000 0.930 78 K CB -0.312 32.182 32.500 -0.010 0.000 0.716 78 K HN 0.109 nan 8.250 nan 0.000 0.444 79 Q N -0.061 119.720 119.800 -0.031 0.000 2.079 79 Q HA -0.035 4.304 4.340 -0.000 0.000 0.200 79 Q C 1.786 177.752 176.000 -0.057 0.000 0.974 79 Q CA 1.242 57.021 55.803 -0.039 0.000 0.840 79 Q CB -0.404 28.312 28.738 -0.037 0.000 0.898 79 Q HN 0.219 nan 8.270 nan 0.000 0.430 80 L N 0.411 121.598 121.223 -0.059 0.000 1.990 80 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 80 L C 2.457 179.279 176.870 -0.080 0.000 1.072 80 L CA 2.275 57.071 54.840 -0.074 0.000 0.755 80 L CB -0.862 41.160 42.059 -0.061 0.000 0.889 80 L HN 0.265 nan 8.230 nan 0.000 0.432 81 R N -0.753 119.714 120.500 -0.056 0.000 2.148 81 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 81 R C 1.860 178.129 176.300 -0.051 0.000 1.103 81 R CA 1.382 57.454 56.100 -0.046 0.000 0.983 81 R CB -0.440 29.842 30.300 -0.029 0.000 0.874 81 R HN 0.233 nan 8.270 nan 0.000 0.451 82 I N 1.027 121.565 120.570 -0.054 0.000 2.876 82 I HA -0.047 4.123 4.170 -0.000 0.000 0.264 82 I C 0.957 177.026 176.117 -0.079 0.000 1.204 82 I CA 0.936 62.206 61.300 -0.049 0.000 1.485 82 I CB -0.506 37.472 38.000 -0.036 0.000 1.103 82 I HN 0.118 nan 8.210 nan 0.000 0.446 83 D N -0.210 120.109 120.400 -0.135 0.000 2.162 83 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 83 D C 2.428 178.507 176.300 -0.368 0.000 0.967 83 D CA 0.878 54.722 54.000 -0.260 0.000 0.840 83 D CB 0.025 40.631 40.800 -0.322 0.000 0.972 83 D HN 0.072 nan 8.370 nan 0.000 0.482 84 V N 1.153 120.927 119.914 -0.234 0.000 2.548 84 V HA -0.156 3.963 4.120 -0.000 0.000 0.249 84 V C 1.423 177.509 176.094 -0.013 0.000 1.055 84 V CA 1.416 63.642 62.300 -0.124 0.000 1.065 84 V CB -0.265 31.520 31.823 -0.064 0.000 0.681 84 V HN 0.054 nan 8.190 nan 0.000 0.462 85 D N -0.113 120.274 120.400 -0.022 0.000 2.219 85 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 85 D C 1.853 178.169 176.300 0.027 0.000 0.970 85 D CA 1.543 55.546 54.000 0.005 0.000 0.851 85 D CB -0.090 40.706 40.800 -0.006 0.000 0.943 85 D HN 0.661 nan 8.370 nan 0.000 0.488 86 D N -1.093 119.325 120.400 0.031 0.000 2.201 86 D HA -0.090 4.549 4.640 -0.000 0.000 0.209 86 D C 1.804 178.185 176.300 0.134 0.000 0.961 86 D CA 0.684 54.722 54.000 0.064 0.000 0.861 86 D CB 0.013 40.843 40.800 0.050 0.000 0.997 86 D HN 0.243 nan 8.370 nan 0.000 0.486 87 H N -0.289 118.779 119.070 -0.004 0.000 2.289 87 H HA -0.185 4.370 4.556 -0.000 0.000 0.294 87 H C 1.833 177.159 175.328 -0.003 0.000 1.095 87 H CA 1.520 57.566 56.048 -0.004 0.000 1.256 87 H CB 0.066 29.826 29.762 -0.004 0.000 1.359 87 H HN 0.240 nan 8.280 nan 0.000 0.487 88 E N 0.639 120.918 120.200 0.131 0.000 2.171 88 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 88 E C 2.311 178.935 176.600 0.039 0.000 0.997 88 E CA 1.479 57.918 56.400 0.064 0.000 0.810 88 E CB 0.002 29.730 29.700 0.046 0.000 0.738 88 E HN 0.199 nan 8.360 nan 0.000 0.467 89 S N -0.283 115.442 115.700 0.041 0.000 2.345 89 S HA -0.062 4.407 4.470 -0.000 0.000 0.219 89 S C 1.856 176.466 174.600 0.015 0.000 1.031 89 S CA 1.164 59.379 58.200 0.024 0.000 0.984 89 S CB -0.191 63.024 63.200 0.024 0.000 0.874 89 S HN 0.284 nan 8.310 nan 0.000 0.451 90 R N 0.627 121.137 120.500 0.016 0.000 2.091 90 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 90 R C 2.284 178.573 176.300 -0.017 0.000 1.136 90 R CA 1.461 57.559 56.100 -0.003 0.000 0.959 90 R CB -0.572 29.722 30.300 -0.011 0.000 0.856 90 R HN 0.357 nan 8.270 nan 0.000 0.437 91 I N 0.715 121.274 120.570 -0.018 0.000 2.286 91 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 91 I C 1.542 177.653 176.117 -0.011 0.000 1.115 91 I CA 1.837 63.123 61.300 -0.024 0.000 1.392 91 I CB -0.197 37.791 38.000 -0.021 0.000 1.065 91 I HN 0.034 nan 8.210 nan 0.000 0.418 92 T N 0.720 115.273 114.554 -0.002 0.000 2.985 92 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 92 T C 1.908 176.606 174.700 -0.003 0.000 1.076 92 T CA 1.045 63.145 62.100 -0.001 0.000 1.135 92 T CB -0.381 68.490 68.868 0.004 0.000 0.890 92 T HN 0.498 nan 8.240 nan 0.000 0.480 93 A N 2.672 125.490 122.820 -0.003 0.000 1.968 93 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 93 A C 2.042 179.622 177.584 -0.007 0.000 1.169 93 A CA 1.444 53.479 52.037 -0.004 0.000 0.638 93 A CB -0.616 18.383 19.000 -0.002 0.000 0.812 93 A HN 0.802 nan 8.150 nan 0.000 0.446 94 N N -1.727 116.967 118.700 -0.011 0.000 2.409 94 N HA -0.098 4.642 4.740 -0.000 0.000 0.174 94 N C 1.685 177.188 175.510 -0.011 0.000 1.037 94 N CA 1.125 54.167 53.050 -0.013 0.000 0.898 94 N CB -0.530 37.946 38.487 -0.019 0.000 1.010 94 N HN 0.302 nan 8.380 nan 0.000 0.445 95 T N 1.592 116.140 114.554 -0.011 0.000 2.720 95 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 95 T C 1.856 176.552 174.700 -0.006 0.000 1.037 95 T CA 1.216 63.311 62.100 -0.009 0.000 1.144 95 T CB -0.373 68.490 68.868 -0.007 0.000 0.864 95 T HN 0.133 nan 8.240 nan 0.000 0.444 96 K N 0.897 121.294 120.400 -0.005 0.000 2.103 96 K HA -0.011 4.308 4.320 -0.000 0.000 0.207 96 K C 2.361 178.958 176.600 -0.004 0.000 1.048 96 K CA 1.577 57.862 56.287 -0.004 0.000 0.930 96 K CB -0.830 31.668 32.500 -0.003 0.000 0.716 96 K HN 0.457 nan 8.250 nan 0.000 0.444 97 A N 1.585 124.402 122.820 -0.006 0.000 1.930 97 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 97 A C 2.259 179.839 177.584 -0.006 0.000 1.175 97 A CA 1.258 53.292 52.037 -0.006 0.000 0.627 97 A CB -0.403 18.593 19.000 -0.007 0.000 0.815 97 A HN 0.350 nan 8.150 nan 0.000 0.443 98 I N -0.997 119.569 120.570 -0.007 0.000 2.315 98 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 98 I C 2.452 178.566 176.117 -0.005 0.000 1.117 98 I CA 1.618 62.914 61.300 -0.007 0.000 1.404 98 I CB -0.741 37.254 38.000 -0.008 0.000 1.071 98 I HN 0.209 nan 8.210 nan 0.000 0.419 99 T N 0.651 115.203 114.554 -0.005 0.000 2.857 99 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 99 T C 2.000 176.698 174.700 -0.003 0.000 1.048 99 T CA 1.328 63.425 62.100 -0.004 0.000 1.139 99 T CB -0.020 68.846 68.868 -0.003 0.000 0.874 99 T HN 0.448 nan 8.240 nan 0.000 0.455 100 A N 0.796 123.614 122.820 -0.004 0.000 1.930 100 A HA 0.155 4.475 4.320 -0.000 0.000 0.215 100 A C 2.174 179.756 177.584 -0.003 0.000 1.176 100 A CA 0.876 52.911 52.037 -0.003 0.000 0.632 100 A CB -0.629 18.369 19.000 -0.003 0.000 0.819 100 A HN 0.457 nan 8.150 nan 0.000 0.445 101 L N -0.070 121.150 121.223 -0.004 0.000 2.141 101 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 101 L C 2.431 179.299 176.870 -0.004 0.000 1.094 101 L CA 1.506 56.343 54.840 -0.004 0.000 0.763 101 L CB -0.506 41.551 42.059 -0.005 0.000 0.908 101 L HN 0.600 nan 8.230 nan 0.000 0.437 102 N N -0.192 118.506 118.700 -0.004 0.000 2.120 102 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 102 N C 1.658 177.166 175.510 -0.003 0.000 1.024 102 N CA 1.397 54.445 53.050 -0.003 0.000 0.852 102 N CB -0.069 38.416 38.487 -0.003 0.000 1.003 102 N HN 0.041 nan 8.380 nan 0.000 0.424 103 V N 0.709 120.621 119.914 -0.003 0.000 2.358 103 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 103 V C 2.330 178.423 176.094 -0.002 0.000 1.047 103 V CA 1.743 64.042 62.300 -0.002 0.000 1.035 103 V CB -0.543 31.279 31.823 -0.002 0.000 0.658 103 V HN 0.351 nan 8.190 nan 0.000 0.452 104 R N -0.448 120.051 120.500 -0.002 0.000 2.115 104 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 104 R C 2.152 178.450 176.300 -0.002 0.000 1.111 104 R CA 1.090 57.189 56.100 -0.002 0.000 0.976 104 R CB -0.405 29.894 30.300 -0.003 0.000 0.870 104 R HN 0.412 nan 8.270 nan 0.000 0.445 105 V N 0.248 120.161 119.914 -0.003 0.000 2.407 105 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 105 V C 2.066 178.159 176.094 -0.002 0.000 1.041 105 V CA 2.009 64.308 62.300 -0.003 0.000 1.040 105 V CB -0.449 31.372 31.823 -0.003 0.000 0.671 105 V HN 0.338 nan 8.190 nan 0.000 0.455 106 T N 0.704 115.257 114.554 -0.002 0.000 2.684 106 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 106 T C 2.079 176.778 174.700 -0.002 0.000 1.036 106 T CA 2.342 64.440 62.100 -0.002 0.000 1.148 106 T CB -0.585 68.281 68.868 -0.002 0.000 0.863 106 T HN 0.782 nan 8.240 nan 0.000 0.436 107 T N 1.328 115.881 114.554 -0.002 0.000 2.720 107 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 107 T C 2.237 176.936 174.700 -0.002 0.000 1.037 107 T CA 1.268 63.367 62.100 -0.002 0.000 1.144 107 T CB -0.666 68.201 68.868 -0.002 0.000 0.864 107 T HN 0.372 nan 8.240 nan 0.000 0.444 108 A N 1.227 124.045 122.820 -0.002 0.000 2.014 108 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 108 A C 2.238 179.821 177.584 -0.002 0.000 1.163 108 A CA 1.585 53.620 52.037 -0.002 0.000 0.652 108 A CB -0.726 18.273 19.000 -0.002 0.000 0.808 108 A HN 0.551 nan 8.150 nan 0.000 0.449 109 E N -0.154 120.045 120.200 -0.002 0.000 2.012 109 E HA -0.106 4.243 4.350 -0.000 0.000 0.197 109 E C 2.148 178.747 176.600 -0.002 0.000 1.007 109 E CA 1.662 58.061 56.400 -0.002 0.000 0.816 109 E CB -0.709 28.990 29.700 -0.002 0.000 0.762 109 E HN 0.463 nan 8.360 nan 0.000 0.451 110 G N 0.164 108.963 108.800 -0.002 0.000 2.469 110 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.220 110 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.220 110 G C 1.253 176.152 174.900 -0.002 0.000 1.136 110 G CA 1.273 46.372 45.100 -0.002 0.000 0.759 110 G HN 0.316 nan 8.290 nan 0.000 0.562 111 E N -0.179 120.020 120.200 -0.002 0.000 2.204 111 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 111 E C 2.427 179.026 176.600 -0.002 0.000 0.989 111 E CA 0.287 56.686 56.400 -0.002 0.000 0.824 111 E CB -0.011 29.688 29.700 -0.002 0.000 0.756 111 E HN 0.345 nan 8.360 nan 0.000 0.477 112 I N 0.963 121.531 120.570 -0.002 0.000 2.286 112 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 112 I C 2.411 178.527 176.117 -0.002 0.000 1.104 112 I CA 0.961 62.260 61.300 -0.002 0.000 1.397 112 I CB -1.015 36.984 38.000 -0.002 0.000 1.072 112 I HN 0.063 nan 8.210 nan 0.000 0.417 113 A N 0.035 122.854 122.820 -0.002 0.000 1.902 113 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 113 A C 2.596 180.179 177.584 -0.002 0.000 1.181 113 A CA 2.082 54.118 52.037 -0.002 0.000 0.623 113 A CB -0.777 18.222 19.000 -0.002 0.000 0.818 113 A HN 0.412 nan 8.150 nan 0.000 0.443 114 S N -0.456 115.243 115.700 -0.002 0.000 2.368 114 S HA -0.088 4.381 4.470 -0.000 0.000 0.225 114 S C 1.918 176.517 174.600 -0.002 0.000 1.030 114 S CA 1.369 59.568 58.200 -0.002 0.000 0.999 114 S CB -0.479 62.720 63.200 -0.002 0.000 0.844 114 S HN 0.493 nan 8.310 nan 0.000 0.459 115 L N 0.504 121.726 121.223 -0.002 0.000 2.191 115 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 115 L C 2.810 179.678 176.870 -0.002 0.000 1.103 115 L CA 1.302 56.141 54.840 -0.002 0.000 0.769 115 L CB -0.365 41.693 42.059 -0.002 0.000 0.908 115 L HN 0.445 nan 8.230 nan 0.000 0.438 116 Q N -1.127 118.672 119.800 -0.002 0.000 2.123 116 Q HA -0.110 4.230 4.340 -0.000 0.000 0.196 116 Q C 2.139 178.138 176.000 -0.002 0.000 0.958 116 Q CA 1.671 57.473 55.803 -0.002 0.000 0.841 116 Q CB 0.144 28.881 28.738 -0.002 0.000 0.915 116 Q HN 0.430 nan 8.270 nan 0.000 0.455 117 T N 1.519 116.072 114.554 -0.002 0.000 2.607 117 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 117 T C 1.398 176.097 174.700 -0.002 0.000 1.049 117 T CA 1.697 63.796 62.100 -0.002 0.000 1.162 117 T CB -0.355 68.512 68.868 -0.002 0.000 0.863 117 T HN 0.285 nan 8.240 nan 0.000 0.424 118 N N 0.783 119.482 118.700 -0.002 0.000 2.216 118 N HA -0.013 4.727 4.740 -0.000 0.000 0.183 118 N C 1.991 177.500 175.510 -0.002 0.000 1.017 118 N CA 0.537 53.586 53.050 -0.002 0.000 0.861 118 N CB -0.982 37.504 38.487 -0.002 0.000 0.986 118 N HN 0.240 nan 8.380 nan 0.000 0.428 119 V N 1.516 121.428 119.914 -0.002 0.000 2.332 119 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 119 V C 2.372 178.465 176.094 -0.002 0.000 1.055 119 V CA 2.517 64.816 62.300 -0.002 0.000 1.038 119 V CB -0.751 31.071 31.823 -0.002 0.000 0.651 119 V HN 0.466 nan 8.190 nan 0.000 0.450 120 S N 1.141 116.840 115.700 -0.002 0.000 2.343 120 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 120 S C 2.239 176.838 174.600 -0.002 0.000 1.033 120 S CA 1.583 59.782 58.200 -0.002 0.000 1.014 120 S CB -1.211 61.989 63.200 -0.002 0.000 0.915 120 S HN 0.970 nan 8.310 nan 0.000 0.435 121 A N 2.248 125.067 122.820 -0.002 0.000 1.917 121 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 121 A C 2.286 179.868 177.584 -0.002 0.000 1.182 121 A CA 1.687 53.723 52.037 -0.002 0.000 0.633 121 A CB -1.027 17.972 19.000 -0.002 0.000 0.819 121 A HN 0.449 nan 8.150 nan 0.000 0.448 122 L N 0.203 121.425 121.223 -0.003 0.000 1.978 122 L HA -0.250 4.090 4.340 -0.000 0.000 0.218 122 L C 2.137 179.006 176.870 -0.003 0.000 1.075 122 L CA 2.602 57.440 54.840 -0.003 0.000 0.767 122 L CB -1.567 40.491 42.059 -0.003 0.000 0.890 122 L HN 0.570 nan 8.230 nan 0.000 0.434 123 D N -1.327 119.072 120.400 -0.003 0.000 2.190 123 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 123 D C 2.116 178.415 176.300 -0.002 0.000 0.992 123 D CA 1.295 55.294 54.000 -0.002 0.000 0.854 123 D CB -0.155 40.644 40.800 -0.002 0.000 0.936 123 D HN 0.393 nan 8.370 nan 0.000 0.462 124 G N -0.246 108.553 108.800 -0.002 0.000 2.414 124 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 124 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 124 G C 1.739 176.637 174.900 -0.003 0.000 1.188 124 G CA 0.545 45.643 45.100 -0.002 0.000 0.783 124 G HN 0.220 nan 8.290 nan 0.000 0.537 125 R N -0.356 120.142 120.500 -0.003 0.000 2.092 125 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 125 R C 2.530 178.828 176.300 -0.004 0.000 1.119 125 R CA 0.831 56.929 56.100 -0.004 0.000 0.970 125 R CB -0.380 29.918 30.300 -0.004 0.000 0.864 125 R HN 0.278 nan 8.270 nan 0.000 0.440 126 V N 0.526 120.437 119.914 -0.004 0.000 2.809 126 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 126 V C 1.821 177.913 176.094 -0.005 0.000 1.080 126 V CA 1.805 64.102 62.300 -0.005 0.000 1.102 126 V CB -0.266 31.554 31.823 -0.005 0.000 0.705 126 V HN 0.409 nan 8.190 nan 0.000 0.475 127 T N 0.007 114.559 114.554 -0.004 0.000 2.701 127 T HA -0.210 4.139 4.350 -0.000 0.000 0.263 127 T C 2.141 176.839 174.700 -0.003 0.000 1.040 127 T CA 2.230 64.329 62.100 -0.003 0.000 1.147 127 T CB -0.468 68.398 68.868 -0.002 0.000 0.865 127 T HN 0.706 nan 8.240 nan 0.000 0.426 128 T N 1.538 116.090 114.554 -0.003 0.000 2.708 128 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 128 T C 2.273 176.970 174.700 -0.005 0.000 1.037 128 T CA 1.540 63.638 62.100 -0.003 0.000 1.146 128 T CB -0.700 68.166 68.868 -0.003 0.000 0.865 128 T HN 0.302 nan 8.240 nan 0.000 0.435 129 A N 1.512 124.328 122.820 -0.006 0.000 1.917 129 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 129 A C 2.283 179.861 177.584 -0.011 0.000 1.182 129 A CA 2.073 54.104 52.037 -0.009 0.000 0.633 129 A CB -0.896 18.098 19.000 -0.010 0.000 0.819 129 A HN 0.770 nan 8.150 nan 0.000 0.448 130 E N -0.805 119.391 120.200 -0.008 0.000 2.208 130 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 130 E C 1.808 178.404 176.600 -0.006 0.000 0.988 130 E CA 1.048 57.444 56.400 -0.008 0.000 0.828 130 E CB -0.152 29.544 29.700 -0.006 0.000 0.763 130 E HN 0.722 nan 8.360 nan 0.000 0.478 131 N N 0.613 119.311 118.700 -0.004 0.000 2.135 131 N HA -0.088 4.651 4.740 -0.000 0.000 0.186 131 N C 1.493 177.002 175.510 -0.001 0.000 1.027 131 N CA 0.812 53.861 53.050 -0.001 0.000 0.849 131 N CB 0.038 38.525 38.487 -0.000 0.000 1.002 131 N HN 0.023 nan 8.380 nan 0.000 0.425 132 N N 0.579 119.277 118.700 -0.004 0.000 2.223 132 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 132 N C 1.538 177.041 175.510 -0.011 0.000 1.016 132 N CA 0.668 53.715 53.050 -0.005 0.000 0.863 132 N CB -0.167 38.315 38.487 -0.008 0.000 0.983 132 N HN 0.331 nan 8.380 nan 0.000 0.429 133 I N 0.154 120.714 120.570 -0.016 0.000 2.142 133 I HA -0.234 3.935 4.170 -0.000 0.000 0.240 133 I C 2.324 178.430 176.117 -0.018 0.000 1.078 133 I CA 0.774 62.058 61.300 -0.028 0.000 1.343 133 I CB -0.406 37.576 38.000 -0.029 0.000 1.046 133 I HN 0.004 nan 8.210 nan 0.000 0.405 134 S N 0.431 116.129 115.700 -0.004 0.000 2.380 134 S HA -0.329 4.140 4.470 -0.000 0.000 0.229 134 S C 2.202 176.815 174.600 0.021 0.000 1.050 134 S CA 1.971 60.176 58.200 0.009 0.000 1.100 134 S CB -0.461 62.743 63.200 0.008 0.000 0.984 134 S HN 0.562 nan 8.310 nan 0.000 0.434 135 A N 0.608 123.439 122.820 0.018 0.000 1.902 135 A HA 0.036 4.355 4.320 -0.000 0.000 0.217 135 A C 2.097 179.710 177.584 0.048 0.000 1.181 135 A CA 1.161 53.216 52.037 0.030 0.000 0.623 135 A CB -0.636 18.377 19.000 0.022 0.000 0.818 135 A HN 0.517 nan 8.150 nan 0.000 0.443 136 L N -0.370 120.872 121.223 0.032 0.000 2.362 136 L HA -0.195 4.145 4.340 -0.000 0.000 0.219 136 L C 2.676 179.601 176.870 0.092 0.000 1.134 136 L CA 0.843 55.706 54.840 0.038 0.000 0.807 136 L CB -0.324 41.716 42.059 -0.032 0.000 0.927 136 L HN 0.567 nan 8.230 nan 0.000 0.447 137 Q N -0.488 119.363 119.800 0.085 0.000 2.137 137 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 137 Q C 1.960 178.101 176.000 0.236 0.000 0.960 137 Q CA 1.283 57.193 55.803 0.178 0.000 0.847 137 Q CB -0.058 28.735 28.738 0.091 0.000 0.915 137 Q HN 0.471 nan 8.270 nan 0.000 0.448 138 A N 0.490 123.390 122.820 0.134 0.000 2.302 138 A HA -0.003 4.316 4.320 -0.000 0.000 0.219 138 A C 0.599 178.232 177.584 0.082 0.000 1.243 138 A CA 0.723 52.813 52.037 0.089 0.000 0.856 138 A CB 0.157 19.188 19.000 0.052 0.000 0.893 138 A HN 0.216 nan 8.150 nan 0.000 0.491 139 D N -2.652 117.833 120.400 0.140 0.000 2.430 139 D HA 0.139 4.779 4.640 -0.000 0.000 0.289 139 D C 0.234 176.611 176.300 0.128 0.000 1.215 139 D CA -0.252 53.805 54.000 0.095 0.000 0.838 139 D CB 0.187 41.033 40.800 0.077 0.000 1.290 139 D HN 0.523 nan 8.370 nan 0.000 0.521 140 Y N -0.558 119.744 120.300 0.004 0.000 2.344 140 Y HA 0.654 5.203 4.550 -0.000 0.000 0.330 140 Y C -0.331 175.572 175.900 0.006 0.000 1.330 140 Y CA -1.081 57.022 58.100 0.005 0.000 1.479 140 Y CB 0.639 39.101 38.460 0.004 0.000 1.428 140 Y HN -0.293 nan 8.280 nan 0.000 0.544 141 V N 2.206 121.962 119.914 -0.262 0.000 2.384 141 V HA 0.328 4.448 4.120 -0.000 0.000 0.287 141 V C -0.175 175.750 176.094 -0.282 0.000 1.020 141 V CA -0.716 61.391 62.300 -0.322 0.000 0.850 141 V CB 0.804 32.572 31.823 -0.092 0.000 0.987 141 V HN 0.845 nan 8.190 nan 0.000 0.436 142 S N 3.626 119.096 115.700 -0.383 0.000 2.541 142 S HA 0.409 4.879 4.470 -0.000 0.000 0.283 142 S C 0.839 175.427 174.600 -0.020 0.000 1.196 142 S CA -0.648 57.494 58.200 -0.095 0.000 1.062 142 S CB 1.422 64.552 63.200 -0.117 0.000 1.009 142 S HN 0.727 nan 8.310 nan 0.000 0.502 143 K N 1.535 121.961 120.400 0.042 0.000 2.155 143 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 143 K C 2.008 178.618 176.600 0.017 0.000 1.052 143 K CA 1.534 57.837 56.287 0.027 0.000 0.948 143 K CB -0.263 32.259 32.500 0.037 0.000 0.728 143 K HN 0.850 nan 8.250 nan 0.000 0.448 144 T N -1.251 113.318 114.554 0.025 0.000 3.054 144 T HA 0.208 4.557 4.350 -0.000 0.000 0.259 144 T C 0.964 175.666 174.700 0.004 0.000 1.092 144 T CA -0.079 62.032 62.100 0.018 0.000 1.121 144 T CB -0.061 68.825 68.868 0.031 0.000 0.912 144 T HN 0.093 nan 8.240 nan 0.000 0.489 145 A N 2.114 124.926 122.820 -0.013 0.000 2.567 145 A HA 0.377 4.697 4.320 -0.000 0.000 0.240 145 A C 1.458 179.028 177.584 -0.025 0.000 1.053 145 A CA 0.448 52.466 52.037 -0.032 0.000 0.755 145 A CB -0.085 18.869 19.000 -0.078 0.000 0.978 145 A HN 0.570 nan 8.150 nan 0.000 0.507 146 T N 0.243 114.786 114.554 -0.019 0.000 3.014 146 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 146 T C 0.779 175.468 174.700 -0.018 0.000 1.060 146 T CA 0.773 62.865 62.100 -0.014 0.000 1.040 146 T CB -0.248 68.615 68.868 -0.008 0.000 0.971 146 T HN 0.650 nan 8.240 nan 0.000 0.497 147 T N 1.883 116.423 114.554 -0.023 0.000 2.899 147 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 147 T C 1.298 175.981 174.700 -0.028 0.000 1.004 147 T CA -0.054 62.032 62.100 -0.023 0.000 1.043 147 T CB 1.554 70.407 68.868 -0.024 0.000 1.013 147 T HN 0.178 nan 8.240 nan 0.000 0.518 148 S N 1.345 117.030 115.700 -0.025 0.000 1.886 148 S HA -0.331 4.138 4.470 -0.000 0.000 0.525 148 S C 0.282 174.864 174.600 -0.030 0.000 0.924 148 S CA 2.447 60.633 58.200 -0.025 0.000 3.284 148 S CB -0.821 62.366 63.200 -0.023 0.000 2.294 148 S HN 0.886 nan 8.310 nan 0.000 0.557 149 Q N -0.160 119.619 119.800 -0.035 0.000 2.105 149 Q HA -0.075 4.265 4.340 -0.000 0.000 0.284 149 Q C -1.023 174.957 176.000 -0.033 0.000 0.976 149 Q CA 0.496 56.273 55.803 -0.044 0.000 0.555 149 Q CB -1.821 26.885 28.738 -0.053 0.000 0.764 149 Q HN 0.597 nan 8.270 nan 0.000 0.325 150 S N 2.420 118.102 115.700 -0.030 0.000 2.616 150 S HA 0.488 4.958 4.470 -0.000 0.000 0.277 150 S C 1.080 175.668 174.600 -0.019 0.000 1.234 150 S CA -0.931 57.256 58.200 -0.022 0.000 1.028 150 S CB 1.347 64.536 63.200 -0.019 0.000 0.988 150 S HN 0.387 nan 8.310 nan 0.000 0.522 151 L N 1.596 122.812 121.223 -0.012 0.000 2.116 151 L HA 0.307 4.647 4.340 -0.000 0.000 0.200 151 L C 1.933 178.801 176.870 -0.003 0.000 1.084 151 L CA 1.947 56.784 54.840 -0.004 0.000 0.766 151 L CB -1.966 40.095 42.059 0.004 0.000 0.930 151 L HN 1.049 nan 8.230 nan 0.000 0.453 152 A N -0.470 122.348 122.820 -0.003 0.000 3.141 152 A HA -0.123 4.196 4.320 -0.000 0.000 0.242 152 A C 0.672 178.257 177.584 0.001 0.000 1.313 152 A CA 0.777 52.813 52.037 -0.002 0.000 1.060 152 A CB -2.130 16.868 19.000 -0.002 0.000 1.153 152 A HN 0.583 nan 8.150 nan 0.000 0.847 153 S N -1.360 114.343 115.700 0.004 0.000 2.550 153 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 153 S C -2.920 171.687 174.600 0.011 0.000 1.145 153 S CA -0.523 57.682 58.200 0.008 0.000 0.852 153 S CB 1.586 64.793 63.200 0.012 0.000 1.119 153 S HN 0.387 nan 8.310 nan 0.000 0.465 154 P HA 0.447 nan 4.420 nan 0.000 0.272 154 P C -1.176 176.145 177.300 0.035 0.000 1.240 154 P CA -0.602 62.509 63.100 0.018 0.000 0.791 154 P CB 0.335 32.046 31.700 0.017 0.000 0.978 155 L N 1.664 122.919 121.223 0.054 0.000 2.365 155 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 155 L C -0.469 176.497 176.870 0.160 0.000 1.000 155 L CA -0.485 54.416 54.840 0.101 0.000 0.819 155 L CB 1.378 43.514 42.059 0.128 0.000 1.284 155 L HN 0.457 nan 8.230 nan 0.000 0.418 156 N N 3.597 122.379 118.700 0.137 0.000 2.260 156 N HA 0.585 5.325 4.740 -0.000 0.000 0.293 156 N C -2.180 173.353 175.510 0.039 0.000 1.058 156 N CA -0.435 52.694 53.050 0.131 0.000 0.824 156 N CB 2.737 41.269 38.487 0.074 0.000 1.551 156 N HN 0.391 nan 8.380 nan 0.000 0.475 157 V N 1.281 121.156 119.914 -0.065 0.000 3.102 157 V HA 0.501 4.621 4.120 -0.000 0.000 0.312 157 V C -0.336 175.643 176.094 -0.193 0.000 1.135 157 V CA -0.351 61.798 62.300 -0.251 0.000 1.022 157 V CB 2.412 33.791 31.823 -0.741 0.000 1.056 157 V HN 0.760 nan 8.190 nan 0.000 0.436 158 T N 3.223 117.674 114.554 -0.171 0.000 2.845 158 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 158 T C 1.024 175.643 174.700 -0.134 0.000 0.980 158 T CA 0.877 62.910 62.100 -0.112 0.000 1.071 158 T CB 0.898 69.723 68.868 -0.072 0.000 0.941 158 T HN 1.459 nan 8.240 nan 0.000 0.487 159 T N 1.614 116.114 114.554 -0.089 0.000 12.278 159 T HA -0.266 4.083 4.350 -0.000 0.000 0.418 159 T C 0.639 175.292 174.700 -0.080 0.000 1.446 159 T CA 2.382 64.443 62.100 -0.066 0.000 2.394 159 T CB -2.183 nan 68.868 nan 0.000 2.852 159 T HN 1.801 nan 8.240 nan 0.000 0.835 160 S N -1.088 114.516 115.700 -0.160 0.000 2.633 160 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 160 S C -1.395 173.053 174.600 -0.254 0.000 1.112 160 S CA -0.682 57.443 58.200 -0.125 0.000 0.828 160 S CB 1.001 64.184 63.200 -0.030 0.000 1.086 160 S HN 1.072 nan 8.310 nan 0.000 0.461 161 Y N 0.355 120.649 120.300 -0.011 0.000 2.409 161 Y HA 0.792 5.342 4.550 -0.000 0.000 0.339 161 Y C 0.568 176.459 175.900 -0.014 0.000 1.033 161 Y CA -0.508 57.584 58.100 -0.013 0.000 1.094 161 Y CB 2.400 40.850 38.460 -0.016 0.000 1.210 161 Y HN 0.788 nan 8.280 nan 0.000 0.456 162 S N 1.758 117.538 115.700 0.133 0.000 2.542 162 S HA 0.732 5.202 4.470 -0.000 0.000 0.293 162 S C -1.174 173.459 174.600 0.055 0.000 1.089 162 S CA -0.848 57.393 58.200 0.067 0.000 0.961 162 S CB 1.557 64.778 63.200 0.034 0.000 1.062 162 S HN 0.499 nan 8.310 nan 0.000 0.483 163 V N 0.620 120.553 119.914 0.032 0.000 2.540 163 V HA 0.926 5.046 4.120 -0.000 0.000 0.302 163 V C 0.930 177.031 176.094 0.011 0.000 1.035 163 V CA 0.184 62.496 62.300 0.019 0.000 0.873 163 V CB 0.338 32.166 31.823 0.007 0.000 0.992 163 V HN 1.196 nan 8.190 nan 0.000 0.428 164 G N 3.853 112.658 108.800 0.009 0.000 4.843 164 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.229 164 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.229 164 G C 1.028 175.932 174.900 0.007 0.000 1.384 164 G CA 1.051 46.155 45.100 0.006 0.000 1.133 164 G HN 2.033 nan 8.290 nan 0.000 0.741 165 G N -1.398 107.406 108.800 0.007 0.000 2.448 165 G HA2 0.421 4.381 3.960 -0.000 0.000 0.205 165 G HA3 0.421 4.381 3.960 -0.000 0.000 0.205 165 G C 0.361 175.265 174.900 0.007 0.000 1.409 165 G CA 0.884 45.988 45.100 0.006 0.000 0.562 165 G HN 0.534 nan 8.290 nan 0.000 1.078 166 K N 1.542 121.947 120.400 0.008 0.000 2.203 166 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 166 K C -0.061 176.548 176.600 0.015 0.000 0.944 166 K CA -0.758 55.535 56.287 0.009 0.000 0.829 166 K CB 2.173 34.677 32.500 0.007 0.000 1.125 166 K HN 0.333 nan 8.250 nan 0.000 0.430 167 K N 0.912 121.322 120.400 0.017 0.000 2.600 167 K HA -0.079 4.241 4.320 -0.000 0.000 0.280 167 K C -0.132 176.486 176.600 0.029 0.000 0.971 167 K CA 0.412 56.716 56.287 0.028 0.000 1.053 167 K CB 0.396 32.908 32.500 0.019 0.000 0.856 167 K HN 0.243 nan 8.250 nan 0.000 0.495 168 V N 4.973 124.914 119.914 0.044 0.000 2.771 168 V HA 0.270 4.390 4.120 -0.000 0.000 0.355 168 V C -1.079 175.026 176.094 0.017 0.000 1.289 168 V CA -0.153 62.160 62.300 0.022 0.000 1.231 168 V CB -0.144 31.682 31.823 0.005 0.000 1.396 168 V HN 0.749 nan 8.190 nan 0.000 0.628 169 V N -0.193 119.743 119.914 0.036 0.000 2.223 169 V HA 0.487 4.607 4.120 -0.000 0.000 0.329 169 V C -0.018 176.144 176.094 0.114 0.000 1.756 169 V CA -0.576 61.762 62.300 0.063 0.000 0.796 169 V CB 0.006 31.865 31.823 0.060 0.000 1.162 169 V HN 1.211 nan 8.190 nan 0.000 0.226 170 G N -0.164 108.724 108.800 0.147 0.000 2.352 170 G HA2 0.722 4.682 3.960 -0.000 0.000 0.302 170 G HA3 0.722 4.682 3.960 -0.000 0.000 0.302 170 G C -0.860 174.090 174.900 0.083 0.000 1.370 170 G CA 0.037 45.185 45.100 0.081 0.000 0.918 170 G HN 2.195 nan 8.290 nan 0.000 0.610 171 A N -0.029 122.822 122.820 0.052 0.000 2.304 171 A HA 0.843 5.163 4.320 -0.000 0.000 0.301 171 A C 0.895 178.497 177.584 0.030 0.000 1.132 171 A CA -0.079 51.986 52.037 0.047 0.000 0.819 171 A CB 0.572 19.594 19.000 0.036 0.000 1.094 171 A HN 1.199 nan 8.150 nan 0.000 0.492 172 R N 0.698 121.210 120.500 0.021 0.000 2.640 172 R HA -0.111 4.229 4.340 -0.000 0.000 0.255 172 R C -0.263 176.048 176.300 0.019 0.000 0.882 172 R CA 0.800 56.902 56.100 0.003 0.000 1.082 172 R CB 0.166 30.469 30.300 0.005 0.000 0.883 172 R HN 0.697 nan 8.270 nan 0.000 0.421 173 Q N 1.915 121.723 119.800 0.014 0.000 2.288 173 Q HA 0.075 4.415 4.340 -0.000 0.000 0.258 173 Q C 0.272 176.345 176.000 0.120 0.000 0.957 173 Q CA 0.257 56.103 55.803 0.071 0.000 0.919 173 Q CB 1.828 30.630 28.738 0.106 0.000 1.185 173 Q HN 0.606 nan 8.270 nan 0.000 0.408 174 T N -0.203 114.441 114.554 0.150 0.000 2.888 174 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 174 T C 0.582 175.430 174.700 0.246 0.000 1.013 174 T CA 0.587 62.788 62.100 0.167 0.000 0.938 174 T CB 0.415 69.341 68.868 0.097 0.000 1.298 174 T HN 0.847 nan 8.240 nan 0.000 0.580 175 G N 0.457 109.366 108.800 0.181 0.000 2.273 175 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.280 175 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.280 175 G C -0.310 174.672 174.900 0.137 0.000 1.047 175 G CA 0.266 45.441 45.100 0.124 0.000 0.869 175 G HN 0.519 nan 8.290 nan 0.000 0.502 176 W N 0.079 121.384 121.300 0.009 0.000 2.516 176 W HA 0.645 5.305 4.660 -0.000 0.000 0.343 176 W C 0.873 177.397 176.519 0.009 0.000 1.094 176 W CA 0.165 57.515 57.345 0.010 0.000 1.250 176 W CB 1.503 30.970 29.460 0.011 0.000 1.308 176 W HN 0.390 nan 8.180 nan 0.000 0.588 177 T N 0.330 115.000 114.554 0.193 0.000 2.770 177 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 177 T C -0.068 174.745 174.700 0.190 0.000 0.988 177 T CA -0.940 61.242 62.100 0.137 0.000 0.957 177 T CB 1.057 69.951 68.868 0.045 0.000 0.930 177 T HN 0.648 nan 8.240 nan 0.000 0.443 178 A N 3.161 126.077 122.820 0.159 0.000 2.567 178 A HA 0.534 4.854 4.320 -0.000 0.000 0.240 178 A C 1.035 178.693 177.584 0.124 0.000 1.053 178 A CA -0.225 51.898 52.037 0.143 0.000 0.755 178 A CB -0.707 18.345 19.000 0.087 0.000 0.978 178 A HN 1.470 nan 8.150 nan 0.000 0.507 179 A N 3.130 126.035 122.820 0.142 0.000 2.477 179 A HA 0.514 4.834 4.320 -0.000 0.000 0.246 179 A C 0.756 178.384 177.584 0.073 0.000 1.078 179 A CA 0.817 52.920 52.037 0.110 0.000 0.770 179 A CB 0.040 19.114 19.000 0.123 0.000 1.011 179 A HN 1.136 nan 8.150 nan 0.000 0.494 180 T N 0.655 115.244 114.554 0.059 0.000 2.919 180 T HA 0.740 5.090 4.350 -0.000 0.000 0.282 180 T C 0.474 175.198 174.700 0.040 0.000 1.020 180 T CA 1.017 63.143 62.100 0.044 0.000 0.994 180 T CB 0.815 69.705 68.868 0.037 0.000 1.180 180 T HN 2.607 nan 8.240 nan 0.000 0.566 181 G N 0.762 109.581 108.800 0.032 0.000 2.660 181 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.247 181 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.247 181 G C -0.447 174.471 174.900 0.030 0.000 1.328 181 G CA -0.248 44.870 45.100 0.030 0.000 0.884 181 G HN 1.228 nan 8.290 nan 0.000 0.531 182 T N -0.186 114.386 114.554 0.030 0.000 2.801 182 T HA 0.790 5.140 4.350 -0.000 0.000 0.306 182 T C 0.724 175.447 174.700 0.038 0.000 1.020 182 T CA 0.684 62.802 62.100 0.029 0.000 0.948 182 T CB 1.285 70.167 68.868 0.024 0.000 0.962 182 T HN 2.066 nan 8.240 nan 0.000 0.465 183 A N 3.316 126.160 122.820 0.039 0.000 2.409 183 A HA 0.461 4.781 4.320 -0.000 0.000 0.246 183 A C 0.474 178.091 177.584 0.055 0.000 1.099 183 A CA -0.576 51.492 52.037 0.050 0.000 0.789 183 A CB -0.137 18.888 19.000 0.042 0.000 1.053 183 A HN 0.926 nan 8.150 nan 0.000 0.503 184 N N -1.073 117.674 118.700 0.078 0.000 2.491 184 N HA 0.311 5.051 4.740 -0.000 0.000 0.274 184 N C -0.060 175.508 175.510 0.097 0.000 1.023 184 N CA -0.451 52.653 53.050 0.089 0.000 0.902 184 N CB 1.330 39.887 38.487 0.117 0.000 1.267 184 N HN 0.541 nan 8.380 nan 0.000 0.503 185 K N 2.124 122.565 120.400 0.068 0.000 2.444 185 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 185 K C 1.248 177.890 176.600 0.071 0.000 1.024 185 K CA 0.121 56.441 56.287 0.055 0.000 1.077 185 K CB 0.045 32.565 32.500 0.033 0.000 0.833 185 K HN 0.745 nan 8.250 nan 0.000 0.517 186 G N 0.784 109.639 108.800 0.091 0.000 2.326 186 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.232 186 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.232 186 G C -0.113 174.865 174.900 0.130 0.000 1.559 186 G CA 0.291 45.447 45.100 0.092 0.000 1.031 186 G HN 0.157 nan 8.290 nan 0.000 0.498 187 V N -2.213 117.783 119.914 0.136 0.000 2.919 187 V HA 0.869 4.989 4.120 -0.000 0.000 0.316 187 V C -1.082 175.151 176.094 0.231 0.000 1.077 187 V CA -1.129 61.264 62.300 0.156 0.000 0.977 187 V CB 1.814 33.680 31.823 0.071 0.000 1.039 187 V HN 0.428 nan 8.190 nan 0.000 0.441 188 F N 1.193 121.147 119.950 0.007 0.000 2.740 188 F HA 0.631 5.158 4.527 -0.000 0.000 0.357 188 F C -0.150 175.650 175.800 0.001 0.000 1.141 188 F CA -0.659 57.346 58.000 0.008 0.000 1.044 188 F CB 1.809 40.815 39.000 0.010 0.000 1.430 188 F HN 0.634 nan 8.300 nan 0.000 0.518 189 D N 0.818 121.302 120.400 0.140 0.000 2.308 189 D HA 0.485 5.125 4.640 -0.000 0.000 0.242 189 D C -1.125 175.235 176.300 0.100 0.000 1.059 189 D CA -0.242 53.795 54.000 0.062 0.000 0.830 189 D CB 1.899 42.681 40.800 -0.031 0.000 1.161 189 D HN 0.619 nan 8.370 nan 0.000 0.494 190 A N 3.514 126.365 122.820 0.052 0.000 2.376 190 A HA 0.308 4.628 4.320 -0.000 0.000 0.298 190 A C -0.184 177.399 177.584 -0.002 0.000 1.271 190 A CA -0.216 51.842 52.037 0.034 0.000 0.926 190 A CB -0.293 18.720 19.000 0.020 0.000 1.141 190 A HN 0.691 nan 8.150 nan 0.000 0.539 191 D N -0.023 120.376 120.400 -0.003 0.000 2.812 191 D HA -0.165 4.475 4.640 -0.000 0.000 0.237 191 D C -0.296 175.943 176.300 -0.102 0.000 1.162 191 D CA 0.893 54.868 54.000 -0.042 0.000 0.740 191 D CB -1.481 39.297 40.800 -0.037 0.000 1.000 191 D HN 0.606 nan 8.370 nan 0.000 0.416 192 L N 0.110 121.252 121.223 -0.136 0.000 2.453 192 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 192 L C 0.462 177.025 176.870 -0.511 0.000 1.182 192 L CA 0.828 55.517 54.840 -0.252 0.000 0.858 192 L CB 1.151 43.084 42.059 -0.211 0.000 1.120 192 L HN 0.191 nan 8.230 nan 0.000 0.474 193 T N 3.725 117.994 114.554 -0.474 0.000 2.944 193 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 193 T C 0.530 174.855 174.700 -0.625 0.000 1.010 193 T CA -0.175 61.604 62.100 -0.535 0.000 1.025 193 T CB 0.592 69.325 68.868 -0.225 0.000 1.079 193 T HN 0.527 nan 8.240 nan 0.000 0.516 194 F N 0.952 120.893 119.950 -0.015 0.000 2.199 194 F HA 0.664 5.191 4.527 -0.000 0.000 0.244 194 F C 0.900 176.684 175.800 -0.027 0.000 1.027 194 F CA -0.211 57.775 58.000 -0.023 0.000 1.207 194 F CB 0.282 39.269 39.000 -0.022 0.000 1.500 194 F HN 0.661 nan 8.300 nan 0.000 0.622 195 A N 0.947 123.885 122.820 0.196 0.000 1.085 195 A HA 0.288 4.608 4.320 -0.000 0.000 0.208 195 A C -1.418 176.205 177.584 0.065 0.000 1.175 195 A CA -0.662 51.427 52.037 0.086 0.000 1.308 195 A CB -1.304 nan 19.000 nan 0.000 0.562 195 A HN 0.095 nan 8.150 nan 0.000 0.635 196 V N 3.312 123.262 119.914 0.061 0.000 2.509 196 V HA 0.744 4.864 4.120 -0.000 0.000 0.284 196 V C 0.826 176.926 176.094 0.010 0.000 1.047 196 V CA 0.803 63.122 62.300 0.032 0.000 0.952 196 V CB 1.832 33.683 31.823 0.047 0.000 0.988 196 V HN 1.303 nan 8.190 nan 0.000 0.469 197 S N 3.416 119.112 115.700 -0.008 0.000 2.721 197 S HA 0.501 4.971 4.470 -0.000 0.000 0.296 197 S C 0.152 174.754 174.600 0.003 0.000 1.093 197 S CA -0.505 57.690 58.200 -0.008 0.000 0.959 197 S CB 1.159 64.343 63.200 -0.026 0.000 1.301 197 S HN 0.777 nan 8.310 nan 0.000 0.550 198 D N 0.347 120.751 120.400 0.007 0.000 2.422 198 D HA 0.145 4.785 4.640 -0.000 0.000 0.218 198 D C 0.557 176.873 176.300 0.027 0.000 1.047 198 D CA 0.324 54.334 54.000 0.016 0.000 0.885 198 D CB 0.167 40.976 40.800 0.015 0.000 1.035 198 D HN 0.543 nan 8.370 nan 0.000 0.502 199 T N -1.886 112.683 114.554 0.026 0.000 2.902 199 T HA 0.181 4.531 4.350 -0.000 0.000 0.283 199 T C 0.848 175.581 174.700 0.055 0.000 1.009 199 T CA -0.878 61.253 62.100 0.052 0.000 1.051 199 T CB 1.169 70.066 68.868 0.047 0.000 0.999 199 T HN 0.086 nan 8.240 nan 0.000 0.474 200 Y N 4.765 125.064 120.300 -0.002 0.000 1.967 200 Y HA -0.166 4.384 4.550 -0.000 0.000 0.260 200 Y C 1.085 176.982 175.900 -0.006 0.000 1.181 200 Y CA 2.787 60.884 58.100 -0.006 0.000 1.097 200 Y CB -1.311 37.145 38.460 -0.007 0.000 0.934 200 Y HN 1.056 nan 8.280 nan 0.000 0.492 201 T N 1.410 115.765 114.554 -0.331 0.000 0.673 201 T HA -0.187 4.163 4.350 -0.000 0.000 0.759 201 T C 0.411 174.544 174.700 -0.946 0.000 0.990 201 T CA 0.545 62.387 62.100 -0.429 0.000 4.006 201 T CB -0.757 67.962 68.868 -0.249 0.000 2.263 201 T HN 0.813 nan 8.240 nan 0.000 0.391 202 Q N 1.859 121.359 119.800 -0.501 0.000 2.354 202 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 202 Q C 2.235 178.153 176.000 -0.136 0.000 0.933 202 Q CA 1.577 57.248 55.803 -0.220 0.000 0.901 202 Q CB -0.469 28.382 28.738 0.189 0.000 1.007 202 Q HN 0.853 nan 8.270 nan 0.000 0.495 203 S N 0.474 116.099 115.700 -0.125 0.000 2.380 203 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 203 S C 0.499 175.047 174.600 -0.087 0.000 1.043 203 S CA 1.303 59.456 58.200 -0.078 0.000 1.038 203 S CB 0.010 63.171 63.200 -0.064 0.000 0.872 203 S HN 0.591 nan 8.310 nan 0.000 0.456 204 E N -1.227 118.888 120.200 -0.142 0.000 2.450 204 E HA 0.718 5.068 4.350 -0.000 0.000 0.248 204 E C 0.402 176.896 176.600 -0.176 0.000 0.930 204 E CA -0.388 55.937 56.400 -0.125 0.000 0.854 204 E CB 0.559 30.200 29.700 -0.098 0.000 1.355 204 E HN 0.113 nan 8.360 nan 0.000 0.402 205 I N -1.105 119.373 120.570 -0.154 0.000 4.106 205 I HA -0.383 3.786 4.170 -0.000 0.000 0.128 205 I C 1.520 177.568 176.117 -0.116 0.000 1.002 205 I CA 0.852 62.063 61.300 -0.148 0.000 1.199 205 I CB -0.512 37.418 38.000 -0.117 0.000 1.963 205 I HN 0.469 nan 8.210 nan 0.000 0.212 206 Q N 0.373 120.123 119.800 -0.084 0.000 2.123 206 Q HA 0.103 4.443 4.340 -0.000 0.000 0.196 206 Q C 2.339 178.301 176.000 -0.064 0.000 0.958 206 Q CA 1.527 57.296 55.803 -0.056 0.000 0.841 206 Q CB -0.097 28.623 28.738 -0.030 0.000 0.915 206 Q HN 0.710 nan 8.270 nan 0.000 0.455 207 A N 2.562 125.349 122.820 -0.056 0.000 1.883 207 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 207 A C 2.097 179.644 177.584 -0.062 0.000 1.186 207 A CA 1.643 53.670 52.037 -0.016 0.000 0.624 207 A CB -0.900 18.130 19.000 0.050 0.000 0.822 207 A HN 0.517 nan 8.150 nan 0.000 0.444 208 I N -1.557 118.848 120.570 -0.276 0.000 2.361 208 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 208 I C 2.000 177.956 176.117 -0.270 0.000 1.133 208 I CA 2.179 63.112 61.300 -0.612 0.000 1.413 208 I CB -1.067 36.194 38.000 -1.232 0.000 1.073 208 I HN 0.221 nan 8.210 nan 0.000 0.424 209 A N 0.984 123.698 122.820 -0.177 0.000 2.252 209 A HA 0.024 4.344 4.320 -0.000 0.000 0.207 209 A C 0.929 178.482 177.584 -0.052 0.000 1.194 209 A CA 0.459 52.440 52.037 -0.093 0.000 0.809 209 A CB -1.110 17.848 19.000 -0.070 0.000 0.814 209 A HN 0.671 nan 8.150 nan 0.000 0.482 210 N N -1.429 117.243 118.700 -0.047 0.000 2.553 210 N HA 0.522 5.262 4.740 -0.000 0.000 0.298 210 N C 0.308 175.807 175.510 -0.018 0.000 1.596 210 N CA 0.600 53.635 53.050 -0.025 0.000 0.910 210 N CB 1.008 39.482 38.487 -0.021 0.000 1.336 210 N HN 0.314 nan 8.380 nan 0.000 0.497 211 A N -0.651 122.163 122.820 -0.009 0.000 1.660 211 A HA 0.074 4.394 4.320 -0.000 0.000 0.204 211 A C 1.334 178.928 177.584 0.018 0.000 1.880 211 A CA -0.167 51.863 52.037 -0.011 0.000 1.437 211 A CB -0.447 18.615 19.000 0.103 0.000 1.444 211 A HN 0.180 nan 8.150 nan 0.000 0.360 212 L N 0.889 122.138 121.223 0.043 0.000 2.012 212 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 212 L C 2.020 178.927 176.870 0.061 0.000 1.073 212 L CA 2.430 57.309 54.840 0.065 0.000 0.748 212 L CB -0.570 41.508 42.059 0.033 0.000 0.891 212 L HN 0.424 nan 8.230 nan 0.000 0.431 213 I N 0.128 120.715 120.570 0.029 0.000 2.113 213 I HA -0.415 3.754 4.170 -0.000 0.000 0.242 213 I C 2.555 178.700 176.117 0.047 0.000 1.064 213 I CA 2.399 63.716 61.300 0.029 0.000 1.320 213 I CB -0.506 37.500 38.000 0.009 0.000 1.028 213 I HN 0.661 nan 8.210 nan 0.000 0.406 214 T N -1.714 112.851 114.554 0.020 0.000 2.857 214 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 214 T C 1.626 176.442 174.700 0.192 0.000 1.048 214 T CA 1.228 63.341 62.100 0.022 0.000 1.139 214 T CB -0.495 68.282 68.868 -0.151 0.000 0.874 214 T HN 0.516 nan 8.240 nan 0.000 0.455 215 E N 2.978 123.321 120.200 0.238 0.000 2.110 215 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 215 E C 2.195 178.952 176.600 0.262 0.000 0.988 215 E CA 1.215 57.898 56.400 0.471 0.000 0.804 215 E CB -0.473 29.438 29.700 0.351 0.000 0.745 215 E HN 0.741 nan 8.360 nan 0.000 0.458 216 R N -0.068 120.529 120.500 0.162 0.000 2.323 216 R HA 0.174 4.513 4.340 -0.000 0.000 0.198 216 R C 1.818 178.184 176.300 0.110 0.000 0.988 216 R CA 0.512 56.681 56.100 0.115 0.000 1.041 216 R CB -0.045 30.304 30.300 0.081 0.000 0.926 216 R HN 0.114 nan 8.270 nan 0.000 0.476 217 R N 0.605 121.188 120.500 0.139 0.000 2.146 217 R HA 0.073 4.413 4.340 -0.000 0.000 0.206 217 R C 2.075 178.453 176.300 0.131 0.000 1.049 217 R CA 0.624 56.796 56.100 0.120 0.000 1.029 217 R CB 0.019 30.386 30.300 0.111 0.000 0.949 217 R HN 0.053 nan 8.270 nan 0.000 0.471 218 R N 0.406 121.019 120.500 0.188 0.000 2.240 218 R HA 0.072 4.412 4.340 -0.000 0.000 0.203 218 R C 1.362 177.676 176.300 0.022 0.000 1.011 218 R CA 1.376 57.541 56.100 0.108 0.000 1.007 218 R CB -0.235 30.117 30.300 0.086 0.000 0.911 218 R HN -0.038 nan 8.270 nan 0.000 0.468 219 T N 1.065 115.651 114.554 0.053 0.000 2.668 219 T HA -0.150 4.200 4.350 -0.000 0.000 0.262 219 T C 1.388 176.119 174.700 0.052 0.000 1.045 219 T CA 1.958 64.085 62.100 0.044 0.000 1.152 219 T CB -0.199 68.714 68.868 0.074 0.000 0.864 219 T HN 0.503 nan 8.240 nan 0.000 0.419 220 K N 1.698 122.139 120.400 0.068 0.000 2.362 220 K HA 0.249 4.569 4.320 -0.000 0.000 0.200 220 K C 0.990 177.612 176.600 0.038 0.000 1.046 220 K CA 0.627 56.953 56.287 0.065 0.000 0.952 220 K CB -0.162 32.380 32.500 0.071 0.000 0.753 220 K HN 0.301 nan 8.250 nan 0.000 0.466 224 D N 1.272 121.657 120.400 -0.025 0.000 2.088 224 D HA -0.165 4.474 4.640 -0.000 0.000 0.191 224 D C 1.787 178.064 176.300 -0.037 0.000 0.992 224 D CA 1.823 55.808 54.000 -0.025 0.000 0.831 224 D CB -0.263 40.531 40.800 -0.010 0.000 0.973 224 D HN 0.313 nan 8.370 nan 0.000 0.447 225 A N 1.263 124.067 122.820 -0.026 0.000 1.915 225 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 225 A C 2.221 179.823 177.584 0.031 0.000 1.198 225 A CA 1.418 53.447 52.037 -0.013 0.000 0.647 225 A CB -0.958 18.052 19.000 0.018 0.000 0.825 225 A HN 0.193 nan 8.150 nan 0.000 0.456 226 L N -0.494 120.730 121.223 0.003 0.000 1.978 226 L HA -0.215 4.125 4.340 -0.000 0.000 0.218 226 L C 2.626 179.460 176.870 -0.060 0.000 1.075 226 L CA 2.629 57.446 54.840 -0.038 0.000 0.767 226 L CB -0.840 41.131 42.059 -0.146 0.000 0.890 226 L HN 0.573 nan 8.230 nan 0.000 0.434 227 R N -1.197 119.239 120.500 -0.105 0.000 2.115 227 R HA -0.081 4.258 4.340 -0.000 0.000 0.226 227 R C 2.173 178.439 176.300 -0.056 0.000 1.100 227 R CA 1.078 57.117 56.100 -0.102 0.000 0.980 227 R CB -0.237 30.001 30.300 -0.103 0.000 0.875 227 R HN 0.400 nan 8.270 nan 0.000 0.445 228 A N 0.700 123.485 122.820 -0.059 0.000 1.917 228 A HA -0.229 4.090 4.320 -0.000 0.000 0.219 228 A C 1.867 179.379 177.584 -0.120 0.000 1.182 228 A CA 1.685 53.664 52.037 -0.098 0.000 0.633 228 A CB -0.883 18.035 19.000 -0.136 0.000 0.819 228 A HN 0.465 nan 8.150 nan 0.000 0.448 229 H N -1.721 117.310 119.070 -0.065 0.000 2.357 229 H HA 0.082 4.638 4.556 -0.000 0.000 0.301 229 H C 1.794 177.087 175.328 -0.059 0.000 1.082 229 H CA 1.622 57.632 56.048 -0.063 0.000 1.342 229 H CB -0.053 29.665 29.762 -0.072 0.000 1.389 229 H HN 0.696 nan 8.280 nan 0.000 0.511 230 G N -0.437 108.397 108.800 0.057 0.000 2.148 230 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.157 230 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.157 230 G C 1.103 175.994 174.900 -0.014 0.000 1.012 230 G CA 0.404 45.507 45.100 0.006 0.000 0.677 230 G HN 0.284 nan 8.290 nan 0.000 0.506 231 L N -0.041 121.163 121.223 -0.033 0.000 2.044 231 L HA 0.322 4.662 4.340 -0.000 0.000 0.205 231 L C 1.766 178.558 176.870 -0.131 0.000 1.075 231 L CA 1.463 56.260 54.840 -0.072 0.000 0.747 231 L CB -0.348 41.653 42.059 -0.097 0.000 0.903 231 L HN 0.578 nan 8.230 nan 0.000 0.435 232 I N -3.670 116.765 120.570 -0.225 0.000 2.525 232 I HA 0.379 4.549 4.170 -0.000 0.000 0.301 232 I C 0.261 176.201 176.117 -0.294 0.000 0.992 232 I CA -0.867 60.188 61.300 -0.409 0.000 1.162 232 I CB 0.995 38.484 38.000 -0.852 0.000 1.332 232 I HN -0.109 nan 8.210 nan 0.000 0.458 233 D N 0.000 120.265 120.400 -0.226 0.000 6.856 233 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 233 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 233 D CB 0.000 40.895 40.800 0.158 0.000 0.688 233 D HN 0.000 nan 8.370 nan 0.000 0.683