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 2buf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTV TRQXXXXXXX DATA SEQUENCE XIIDIGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNRKRH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.006 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 L N 1.861 123.088 121.223 0.007 0.000 2.680 3 L HA 0.490 4.830 4.340 0.000 0.000 0.260 3 L C 0.406 177.281 176.870 0.008 0.000 0.975 3 L CA -0.772 54.074 54.840 0.009 0.000 0.920 3 L CB 1.981 44.046 42.059 0.010 0.000 1.234 3 L HN 1.025 nan 8.230 nan 0.000 0.429 4 S N 0.814 116.519 115.700 0.008 0.000 2.554 4 S HA 0.088 4.558 4.470 0.000 0.000 0.290 4 S C 1.355 175.960 174.600 0.008 0.000 1.309 4 S CA -0.236 57.969 58.200 0.007 0.000 1.047 4 S CB 0.928 64.133 63.200 0.008 0.000 0.828 4 S HN 0.646 nan 8.310 nan 0.000 0.509 5 R N 1.542 122.047 120.500 0.007 0.000 2.179 5 R HA -0.189 4.151 4.340 0.000 0.000 0.238 5 R C 1.946 178.252 176.300 0.009 0.000 1.119 5 R CA 2.269 58.373 56.100 0.008 0.000 0.915 5 R CB -0.803 29.501 30.300 0.007 0.000 0.870 5 R HN 0.807 nan 8.270 nan 0.000 0.432 6 D N -0.032 120.374 120.400 0.009 0.000 2.239 6 D HA -0.182 4.459 4.640 0.000 0.000 0.202 6 D C 1.337 177.645 176.300 0.013 0.000 0.993 6 D CA 1.344 55.350 54.000 0.011 0.000 0.874 6 D CB -0.229 40.577 40.800 0.010 0.000 0.922 6 D HN 0.221 nan 8.370 nan 0.000 0.464 7 D N -0.546 119.861 120.400 0.013 0.000 2.084 7 D HA -0.062 4.578 4.640 0.000 0.000 0.194 7 D C 1.955 178.266 176.300 0.017 0.000 0.990 7 D CA 1.650 55.659 54.000 0.015 0.000 0.826 7 D CB -0.118 40.690 40.800 0.013 0.000 0.971 7 D HN 0.156 nan 8.370 nan 0.000 0.453 8 A N 0.329 123.159 122.820 0.016 0.000 1.969 8 A HA 0.025 4.345 4.320 0.000 0.000 0.218 8 A C 2.234 179.830 177.584 0.019 0.000 1.169 8 A CA 1.925 53.973 52.037 0.017 0.000 0.635 8 A CB -0.806 18.203 19.000 0.014 0.000 0.810 8 A HN 0.262 nan 8.150 nan 0.000 0.445 9 A N -0.598 122.232 122.820 0.017 0.000 1.933 9 A HA -0.214 4.106 4.320 0.000 0.000 0.218 9 A C 2.179 179.776 177.584 0.021 0.000 1.175 9 A CA 1.763 53.810 52.037 0.016 0.000 0.628 9 A CB -0.534 18.474 19.000 0.013 0.000 0.814 9 A HN 0.698 nan 8.150 nan 0.000 0.444 10 Q N -0.264 119.550 119.800 0.023 0.000 1.967 10 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 10 Q C 1.986 178.009 176.000 0.037 0.000 0.985 10 Q CA 2.213 58.033 55.803 0.029 0.000 0.839 10 Q CB -0.437 28.317 28.738 0.027 0.000 0.906 10 Q HN 0.304 nan 8.270 nan 0.000 0.423 11 V N 1.273 121.209 119.914 0.037 0.000 2.363 11 V HA -0.380 3.740 4.120 0.000 0.000 0.254 11 V C 2.332 178.456 176.094 0.051 0.000 1.074 11 V CA 2.204 64.532 62.300 0.046 0.000 1.069 11 V CB -1.010 30.835 31.823 0.037 0.000 0.659 11 V HN 0.592 nan 8.190 nan 0.000 0.455 12 A N -0.864 121.978 122.820 0.037 0.000 1.825 12 A HA -0.257 4.063 4.320 0.000 0.000 0.214 12 A C 2.275 179.877 177.584 0.030 0.000 1.206 12 A CA 2.037 54.092 52.037 0.031 0.000 0.609 12 A CB -0.672 18.340 19.000 0.021 0.000 0.851 12 A HN 0.490 nan 8.150 nan 0.000 0.445 13 K N -0.248 120.168 120.400 0.026 0.000 2.286 13 K HA -0.130 4.190 4.320 0.000 0.000 0.203 13 K C 1.675 178.294 176.600 0.032 0.000 1.045 13 K CA 1.432 57.733 56.287 0.022 0.000 0.935 13 K CB -0.327 32.185 32.500 0.021 0.000 0.737 13 K HN 0.380 nan 8.250 nan 0.000 0.460 14 V N 0.618 120.564 119.914 0.054 0.000 2.283 14 V HA -0.232 3.888 4.120 0.000 0.000 0.243 14 V C 2.222 178.359 176.094 0.070 0.000 1.039 14 V CA 1.435 63.786 62.300 0.084 0.000 1.016 14 V CB -0.595 31.305 31.823 0.128 0.000 0.650 14 V HN 0.232 nan 8.190 nan 0.000 0.449 15 L N 0.786 122.052 121.223 0.073 0.000 2.017 15 L HA -0.141 4.199 4.340 0.000 0.000 0.208 15 L C 2.599 179.461 176.870 -0.015 0.000 1.073 15 L CA 1.815 56.680 54.840 0.042 0.000 0.745 15 L CB -0.801 41.294 42.059 0.060 0.000 0.894 15 L HN 0.316 nan 8.230 nan 0.000 0.432 16 S N -0.726 114.973 115.700 -0.003 0.000 2.537 16 S HA -0.161 4.309 4.470 0.000 0.000 0.240 16 S C 1.575 176.152 174.600 -0.038 0.000 0.981 16 S CA 1.075 59.263 58.200 -0.020 0.000 0.948 16 S CB -0.190 63.005 63.200 -0.008 0.000 0.759 16 S HN 0.480 nan 8.310 nan 0.000 0.531 17 E N 0.130 120.309 120.200 -0.035 0.000 2.434 17 E HA 0.290 4.640 4.350 0.000 0.000 0.207 17 E C 1.809 178.358 176.600 -0.084 0.000 0.929 17 E CA 0.335 56.710 56.400 -0.042 0.000 1.001 17 E CB 0.139 29.845 29.700 0.010 0.000 1.016 17 E HN 0.438 nan 8.360 nan 0.000 0.502 18 A N 0.779 123.529 122.820 -0.118 0.000 2.218 18 A HA 0.018 4.338 4.320 0.000 0.000 0.209 18 A C 1.859 179.299 177.584 -0.240 0.000 1.168 18 A CA 0.101 51.986 52.037 -0.253 0.000 0.804 18 A CB -0.102 18.531 19.000 -0.612 0.000 0.834 18 A HN 0.169 nan 8.150 nan 0.000 0.482 19 L N 0.738 121.860 121.223 -0.168 0.000 2.043 19 L HA -0.067 4.273 4.340 0.000 0.000 0.212 19 L C -0.756 176.013 176.870 -0.169 0.000 1.075 19 L CA 2.284 57.043 54.840 -0.134 0.000 0.752 19 L CB -1.266 40.735 42.059 -0.097 0.000 0.891 19 L HN 0.146 nan 8.230 nan 0.000 0.432 20 P HA -0.200 nan 4.420 nan 0.000 0.215 20 P C 1.276 178.391 177.300 -0.309 0.000 1.157 20 P CA 1.750 64.650 63.100 -0.335 0.000 0.868 20 P CB -0.139 31.254 31.700 -0.512 0.000 0.788 21 Y N -1.025 119.192 120.300 -0.139 0.000 2.109 21 Y HA -0.138 4.412 4.550 0.000 0.000 0.285 21 Y C 2.444 178.312 175.900 -0.053 0.000 1.131 21 Y CA 0.584 58.623 58.100 -0.101 0.000 1.121 21 Y CB -0.985 37.414 38.460 -0.101 0.000 0.987 21 Y HN -0.195 nan 8.280 nan 0.000 0.495 22 I N 0.055 120.667 120.570 0.071 0.000 2.185 22 I HA -0.398 3.772 4.170 0.000 0.000 0.246 22 I C 2.573 178.728 176.117 0.063 0.000 1.088 22 I CA 1.665 63.013 61.300 0.081 0.000 1.347 22 I CB -0.343 37.651 38.000 -0.009 0.000 1.041 22 I HN 0.176 nan 8.210 nan 0.000 0.415 23 R N 0.900 121.389 120.500 -0.018 0.000 2.115 23 R HA -0.137 4.203 4.340 0.000 0.000 0.230 23 R C 2.334 178.583 176.300 -0.086 0.000 1.111 23 R CA 1.277 57.349 56.100 -0.047 0.000 0.976 23 R CB -0.217 30.033 30.300 -0.082 0.000 0.870 23 R HN 0.154 nan 8.270 nan 0.000 0.445 24 R N -1.479 118.924 120.500 -0.162 0.000 2.120 24 R HA -0.072 4.268 4.340 0.000 0.000 0.234 24 R C 0.598 176.577 176.300 -0.535 0.000 1.123 24 R CA 1.614 57.471 56.100 -0.404 0.000 0.975 24 R CB 0.030 29.974 30.300 -0.594 0.000 0.866 24 R HN 0.244 nan 8.270 nan 0.000 0.446 25 F N -0.956 119.031 119.950 0.061 0.000 2.735 25 F HA 0.234 4.761 4.527 0.000 0.000 0.308 25 F C -0.110 175.714 175.800 0.040 0.000 1.112 25 F CA -0.736 57.296 58.000 0.052 0.000 1.235 25 F CB 0.866 39.904 39.000 0.063 0.000 1.027 25 F HN -0.293 nan 8.300 nan 0.000 0.528 26 V N 1.343 121.347 119.914 0.150 0.000 2.599 26 V HA 0.274 4.394 4.120 0.000 0.000 0.300 26 V C 1.163 177.308 176.094 0.086 0.000 1.034 26 V CA 0.772 63.135 62.300 0.105 0.000 1.115 26 V CB 0.282 32.140 31.823 0.057 0.000 0.934 26 V HN 0.670 nan 8.190 nan 0.000 0.485 27 G N 3.860 112.705 108.800 0.076 0.000 2.225 27 G HA2 -0.194 3.766 3.960 0.000 0.000 0.264 27 G HA3 -0.194 3.766 3.960 0.000 0.000 0.264 27 G C -0.052 174.890 174.900 0.069 0.000 1.060 27 G CA 0.031 45.166 45.100 0.059 0.000 0.833 27 G HN 0.566 nan 8.290 nan 0.000 0.498 28 K N -0.273 120.180 120.400 0.088 0.000 2.385 28 K HA 0.577 4.897 4.320 0.000 0.000 0.248 28 K C -0.140 176.492 176.600 0.054 0.000 0.955 28 K CA -0.644 55.697 56.287 0.089 0.000 0.816 28 K CB 1.756 34.349 32.500 0.155 0.000 1.250 28 K HN 0.099 nan 8.250 nan 0.000 0.434 29 T N 2.274 116.851 114.554 0.038 0.000 2.817 29 T HA 0.403 4.753 4.350 0.000 0.000 0.293 29 T C 0.094 174.786 174.700 -0.014 0.000 0.964 29 T CA -0.375 61.734 62.100 0.015 0.000 1.085 29 T CB 0.256 69.136 68.868 0.019 0.000 0.921 29 T HN 0.250 nan 8.240 nan 0.000 0.502 30 L N 3.712 124.913 121.223 -0.037 0.000 2.442 30 L HA 0.348 4.688 4.340 0.000 0.000 0.261 30 L C -0.392 176.450 176.870 -0.046 0.000 1.000 30 L CA -0.950 53.842 54.840 -0.080 0.000 0.882 30 L CB 1.455 43.433 42.059 -0.136 0.000 1.207 30 L HN 0.416 nan 8.230 nan 0.000 0.443 31 V N 4.545 124.442 119.914 -0.028 0.000 2.390 31 V HA 0.128 4.248 4.120 0.000 0.000 0.260 31 V C 0.506 176.613 176.094 0.022 0.000 1.043 31 V CA 0.298 62.602 62.300 0.007 0.000 1.047 31 V CB 0.119 31.948 31.823 0.011 0.000 1.066 31 V HN 0.473 nan 8.190 nan 0.000 0.481 32 I N 5.590 126.199 120.570 0.065 0.000 2.307 32 I HA 0.290 4.460 4.170 0.000 0.000 0.287 32 I C 0.605 176.836 176.117 0.189 0.000 1.054 32 I CA -0.384 60.995 61.300 0.132 0.000 1.218 32 I CB 0.821 38.940 38.000 0.198 0.000 1.398 32 I HN 0.408 nan 8.210 nan 0.000 0.475 33 K N 7.301 127.782 120.400 0.134 0.000 2.338 33 K HA 0.064 4.384 4.320 0.000 0.000 0.290 33 K C -1.200 175.482 176.600 0.135 0.000 1.069 33 K CA -0.070 56.287 56.287 0.117 0.000 0.941 33 K CB 0.352 32.888 32.500 0.060 0.000 1.023 33 K HN 0.410 nan 8.250 nan 0.000 0.477 34 Y N 2.080 122.342 120.300 -0.063 0.000 2.352 34 Y HA 0.467 5.017 4.550 0.000 0.000 0.326 34 Y C 0.956 176.752 175.900 -0.173 0.000 1.166 34 Y CA 0.417 58.337 58.100 -0.300 0.000 1.182 34 Y CB 1.686 39.752 38.460 -0.656 0.000 1.216 34 Y HN 0.738 nan 8.280 nan 0.000 0.474 35 G N 1.997 110.425 108.800 -0.620 0.000 3.658 35 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 35 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 35 G C 0.461 175.152 174.900 -0.348 0.000 0.917 35 G CA -0.265 44.538 45.100 -0.495 0.000 0.865 35 G HN 1.183 nan 8.290 nan 0.000 0.652 36 G N 0.461 109.094 108.800 -0.278 0.000 2.238 36 G HA2 0.121 4.081 3.960 0.000 0.000 0.234 36 G HA3 0.121 4.081 3.960 0.000 0.000 0.234 36 G C 0.829 175.627 174.900 -0.171 0.000 1.181 36 G CA 0.678 45.674 45.100 -0.173 0.000 0.871 36 G HN 0.470 nan 8.290 nan 0.000 0.490 37 N N 1.434 120.062 118.700 -0.120 0.000 2.586 37 N HA -0.145 4.595 4.740 0.000 0.000 0.191 37 N C 1.941 177.393 175.510 -0.096 0.000 1.085 37 N CA 0.820 53.808 53.050 -0.103 0.000 0.921 37 N CB 0.093 38.529 38.487 -0.084 0.000 0.954 37 N HN 0.586 nan 8.380 nan 0.000 0.448 38 A N 0.627 123.388 122.820 -0.099 0.000 1.988 38 A HA 0.086 4.406 4.320 0.000 0.000 0.198 38 A C 2.001 179.533 177.584 -0.086 0.000 1.507 38 A CA -0.196 51.795 52.037 -0.076 0.000 0.901 38 A CB -0.020 18.949 19.000 -0.052 0.000 1.007 38 A HN 0.140 nan 8.150 nan 0.000 0.502 39 M N 0.101 119.633 119.600 -0.114 0.000 2.446 39 M HA 0.004 4.484 4.480 0.000 0.000 0.263 39 M C 0.500 176.710 176.300 -0.149 0.000 1.066 39 M CA 1.405 56.649 55.300 -0.093 0.000 1.087 39 M CB -1.128 31.427 32.600 -0.074 0.000 1.406 39 M HN 0.388 nan 8.290 nan 0.000 0.459 40 E N 0.947 120.976 120.200 -0.284 0.000 2.437 40 E HA 0.178 4.528 4.350 0.000 0.000 0.189 40 E C 0.362 176.907 176.600 -0.092 0.000 1.054 40 E CA -0.326 55.906 56.400 -0.280 0.000 0.874 40 E CB 0.422 29.873 29.700 -0.415 0.000 1.011 40 E HN 0.405 nan 8.360 nan 0.000 0.474 41 S N 1.011 116.677 115.700 -0.057 0.000 2.393 41 S HA -0.012 4.458 4.470 0.000 0.000 0.255 41 S C 1.364 175.970 174.600 0.011 0.000 1.210 41 S CA -0.274 57.912 58.200 -0.023 0.000 1.013 41 S CB 0.510 63.695 63.200 -0.024 0.000 1.055 41 S HN 0.214 nan 8.310 nan 0.000 0.483 42 E N 1.027 121.237 120.200 0.017 0.000 2.030 42 E HA -0.075 4.275 4.350 0.000 0.000 0.189 42 E C 1.670 178.297 176.600 0.045 0.000 0.974 42 E CA 1.580 58.000 56.400 0.033 0.000 0.807 42 E CB -0.526 29.190 29.700 0.028 0.000 0.771 42 E HN 0.607 nan 8.360 nan 0.000 0.451 43 E N 0.361 120.582 120.200 0.035 0.000 2.204 43 E HA -0.109 4.241 4.350 0.000 0.000 0.195 43 E C 2.059 178.684 176.600 0.043 0.000 0.990 43 E CA 0.983 57.405 56.400 0.036 0.000 0.821 43 E CB -0.148 29.568 29.700 0.026 0.000 0.750 43 E HN 0.310 nan 8.360 nan 0.000 0.477 44 L N 0.638 121.895 121.223 0.056 0.000 2.492 44 L HA -0.018 4.322 4.340 0.000 0.000 0.223 44 L C 2.227 179.179 176.870 0.136 0.000 1.132 44 L CA 0.439 55.330 54.840 0.086 0.000 0.850 44 L CB -0.111 42.000 42.059 0.085 0.000 0.966 44 L HN 0.037 nan 8.230 nan 0.000 0.454 45 K N 0.634 121.108 120.400 0.122 0.000 2.001 45 K HA -0.128 4.192 4.320 0.000 0.000 0.208 45 K C 2.282 178.917 176.600 0.058 0.000 1.048 45 K CA 1.463 57.840 56.287 0.151 0.000 0.932 45 K CB -0.161 32.415 32.500 0.127 0.000 0.715 45 K HN 0.262 nan 8.250 nan 0.000 0.437 46 A N 0.897 123.720 122.820 0.005 0.000 1.933 46 A HA -0.103 4.217 4.320 0.000 0.000 0.218 46 A C 2.333 179.769 177.584 -0.246 0.000 1.175 46 A CA 1.994 53.938 52.037 -0.155 0.000 0.628 46 A CB -1.081 17.911 19.000 -0.013 0.000 0.814 46 A HN 0.475 nan 8.150 nan 0.000 0.444 47 G N -1.612 107.137 108.800 -0.085 0.000 2.408 47 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 47 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 47 G C 1.422 176.267 174.900 -0.091 0.000 1.150 47 G CA 1.054 46.105 45.100 -0.082 0.000 0.776 47 G HN 0.489 nan 8.290 nan 0.000 0.542 48 F N 2.257 122.098 119.950 -0.182 0.000 2.186 48 F HA 0.173 4.700 4.527 0.000 0.000 0.299 48 F C 2.690 178.317 175.800 -0.288 0.000 1.090 48 F CA 1.099 58.960 58.000 -0.231 0.000 1.307 48 F CB -0.070 38.736 39.000 -0.324 0.000 1.019 48 F HN 0.212 nan 8.300 nan 0.000 0.489 49 A N 0.630 123.288 122.820 -0.271 0.000 1.898 49 A HA -0.131 4.189 4.320 0.000 0.000 0.216 49 A C 2.327 179.700 177.584 -0.350 0.000 1.181 49 A CA 1.475 53.312 52.037 -0.333 0.000 0.620 49 A CB -0.626 18.181 19.000 -0.321 0.000 0.819 49 A HN 0.413 nan 8.150 nan 0.000 0.442 50 R N -0.280 119.994 120.500 -0.377 0.000 2.081 50 R HA -0.131 4.209 4.340 0.000 0.000 0.235 50 R C 1.723 177.862 176.300 -0.268 0.000 1.131 50 R CA 1.582 57.532 56.100 -0.250 0.000 0.960 50 R CB -0.502 29.675 30.300 -0.204 0.000 0.856 50 R HN 0.459 nan 8.270 nan 0.000 0.436 51 D N 0.044 120.244 120.400 -0.333 0.000 2.104 51 D HA -0.142 4.498 4.640 0.000 0.000 0.194 51 D C 1.888 177.950 176.300 -0.397 0.000 0.994 51 D CA 1.104 54.881 54.000 -0.372 0.000 0.830 51 D CB -0.118 40.447 40.800 -0.393 0.000 0.959 51 D HN -0.031 nan 8.370 nan 0.000 0.452 52 V N -0.078 119.528 119.914 -0.514 0.000 2.307 52 V HA -0.177 3.943 4.120 0.000 0.000 0.245 52 V C 2.483 178.428 176.094 -0.248 0.000 1.045 52 V CA 0.918 62.952 62.300 -0.444 0.000 1.024 52 V CB -0.320 31.148 31.823 -0.592 0.000 0.651 52 V HN 0.083 nan 8.190 nan 0.000 0.449 53 V N 0.025 119.816 119.914 -0.205 0.000 2.255 53 V HA -0.259 3.861 4.120 0.000 0.000 0.247 53 V C 2.447 178.482 176.094 -0.099 0.000 1.051 53 V CA 2.324 64.555 62.300 -0.116 0.000 1.018 53 V CB -0.637 31.143 31.823 -0.071 0.000 0.641 53 V HN 0.571 nan 8.190 nan 0.000 0.445 54 L N -0.676 120.474 121.223 -0.123 0.000 2.079 54 L HA -0.213 4.127 4.340 0.000 0.000 0.210 54 L C 2.230 179.067 176.870 -0.055 0.000 1.081 54 L CA 2.040 56.824 54.840 -0.093 0.000 0.752 54 L CB -0.598 41.368 42.059 -0.154 0.000 0.896 54 L HN 0.258 nan 8.230 nan 0.000 0.433 55 M N -0.784 118.758 119.600 -0.097 0.000 2.065 55 M HA -0.269 4.211 4.480 0.000 0.000 0.259 55 M C 2.333 178.629 176.300 -0.007 0.000 1.069 55 M CA 2.168 57.443 55.300 -0.041 0.000 1.110 55 M CB -0.220 32.319 32.600 -0.101 0.000 1.328 55 M HN 0.184 nan 8.290 nan 0.000 0.405 56 K N 0.391 120.768 120.400 -0.039 0.000 2.020 56 K HA -0.128 4.192 4.320 0.000 0.000 0.212 56 K C 1.699 178.295 176.600 -0.008 0.000 1.050 56 K CA 2.018 58.290 56.287 -0.024 0.000 0.929 56 K CB -0.626 31.849 32.500 -0.041 0.000 0.714 56 K HN 0.358 nan 8.250 nan 0.000 0.443 57 A N -0.262 122.553 122.820 -0.009 0.000 2.076 57 A HA -0.090 4.230 4.320 0.000 0.000 0.220 57 A C 1.858 179.460 177.584 0.030 0.000 1.160 57 A CA 1.617 53.656 52.037 0.004 0.000 0.653 57 A CB -0.297 18.704 19.000 0.003 0.000 0.801 57 A HN 0.151 nan 8.150 nan 0.000 0.455 58 V N -0.496 119.450 119.914 0.054 0.000 3.421 58 V HA 0.316 4.436 4.120 0.000 0.000 0.316 58 V C 1.433 177.570 176.094 0.072 0.000 1.347 58 V CA 0.688 63.040 62.300 0.087 0.000 1.183 58 V CB -0.938 30.985 31.823 0.167 0.000 1.092 58 V HN 1.010 nan 8.190 nan 0.000 0.433 59 G N 1.532 110.358 108.800 0.044 0.000 2.295 59 G HA2 -0.244 3.716 3.960 0.000 0.000 0.287 59 G HA3 -0.244 3.716 3.960 0.000 0.000 0.287 59 G C -0.115 174.817 174.900 0.053 0.000 1.055 59 G CA 0.466 45.588 45.100 0.038 0.000 0.922 59 G HN 0.514 nan 8.290 nan 0.000 0.503 60 I N -0.588 120.012 120.570 0.049 0.000 2.603 60 I HA 0.364 4.534 4.170 0.000 0.000 0.300 60 I C -0.513 175.617 176.117 0.021 0.000 1.017 60 I CA -1.218 60.114 61.300 0.054 0.000 1.098 60 I CB 1.939 39.978 38.000 0.065 0.000 1.279 60 I HN -0.071 nan 8.210 nan 0.000 0.437 61 N N 5.844 124.556 118.700 0.021 0.000 2.699 61 N HA 0.308 5.048 4.740 0.000 0.000 0.232 61 N C -2.612 172.895 175.510 -0.006 0.000 1.027 61 N CA -1.270 51.786 53.050 0.011 0.000 0.920 61 N CB 1.096 39.598 38.487 0.025 0.000 1.148 61 N HN 0.321 nan 8.380 nan 0.000 0.509 62 P HA 0.218 nan 4.420 nan 0.000 0.292 62 P C -0.551 176.748 177.300 -0.001 0.000 1.287 62 P CA -0.437 62.641 63.100 -0.037 0.000 0.800 62 P CB 1.710 33.358 31.700 -0.087 0.000 0.945 63 V N 4.710 124.633 119.914 0.016 0.000 2.340 63 V HA 0.115 4.235 4.120 0.000 0.000 0.277 63 V C 0.383 176.521 176.094 0.074 0.000 1.017 63 V CA -0.790 61.536 62.300 0.044 0.000 0.820 63 V CB 1.706 33.553 31.823 0.040 0.000 1.028 63 V HN 0.282 nan 8.190 nan 0.000 0.436 64 V N 5.459 125.437 119.914 0.107 0.000 2.508 64 V HA 0.274 4.394 4.120 0.000 0.000 0.281 64 V C 0.179 176.383 176.094 0.184 0.000 1.041 64 V CA -0.144 62.266 62.300 0.183 0.000 1.016 64 V CB 1.479 33.445 31.823 0.239 0.000 0.984 64 V HN 0.556 nan 8.190 nan 0.000 0.478 65 V N 5.844 125.866 119.914 0.180 0.000 2.349 65 V HA 0.372 4.492 4.120 0.000 0.000 0.284 65 V C -0.178 176.011 176.094 0.158 0.000 1.014 65 V CA -0.694 61.691 62.300 0.141 0.000 0.826 65 V CB 1.139 33.004 31.823 0.070 0.000 1.009 65 V HN 1.127 nan 8.190 nan 0.000 0.431 66 H N 2.463 121.585 119.070 0.086 0.000 2.544 66 H HA 0.890 5.446 4.556 0.000 0.000 0.342 66 H C 0.346 175.682 175.328 0.013 0.000 1.185 66 H CA -0.106 55.982 56.048 0.066 0.000 1.264 66 H CB 1.746 31.582 29.762 0.123 0.000 1.607 66 H HN 0.612 nan 8.280 nan 0.000 0.550 67 G N -0.656 108.092 108.800 -0.087 0.000 2.583 67 G HA2 0.471 4.431 3.960 0.000 0.000 0.280 67 G HA3 0.471 4.431 3.960 0.000 0.000 0.280 67 G C 0.200 175.085 174.900 -0.026 0.000 1.376 67 G CA -0.577 44.447 45.100 -0.127 0.000 1.043 67 G HN 0.859 nan 8.290 nan 0.000 0.538 68 G N -2.040 106.753 108.800 -0.012 0.000 2.727 68 G HA2 0.552 4.512 3.960 0.000 0.000 0.212 68 G HA3 0.552 4.512 3.960 0.000 0.000 0.212 68 G C 0.947 175.862 174.900 0.024 0.000 2.076 68 G CA 0.968 46.094 45.100 0.043 0.000 0.744 68 G HN 2.077 nan 8.290 nan 0.000 0.775 69 G N 0.413 109.231 108.800 0.029 0.000 3.076 69 G HA2 -0.183 3.777 3.960 0.000 0.000 0.256 69 G HA3 -0.183 3.777 3.960 0.000 0.000 0.256 69 G C -0.850 174.057 174.900 0.012 0.000 1.589 69 G CA 0.856 45.964 45.100 0.013 0.000 1.044 69 G HN 0.621 nan 8.290 nan 0.000 0.563 70 P HA -0.055 nan 4.420 nan 0.000 0.213 70 P C 1.904 179.209 177.300 0.008 0.000 1.170 70 P CA 2.311 65.407 63.100 -0.006 0.000 0.898 70 P CB -0.327 31.362 31.700 -0.017 0.000 0.787 71 Q N -0.531 119.277 119.800 0.013 0.000 2.112 71 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 71 Q C 2.343 178.359 176.000 0.026 0.000 0.987 71 Q CA 1.363 57.179 55.803 0.020 0.000 0.858 71 Q CB -0.813 27.942 28.738 0.028 0.000 0.905 71 Q HN 0.377 nan 8.270 nan 0.000 0.420 72 I N 0.376 120.967 120.570 0.034 0.000 2.353 72 I HA -0.130 4.040 4.170 0.000 0.000 0.248 72 I C 2.413 178.554 176.117 0.040 0.000 1.119 72 I CA 0.929 62.251 61.300 0.037 0.000 1.417 72 I CB -0.693 37.335 38.000 0.047 0.000 1.078 72 I HN 0.217 nan 8.210 nan 0.000 0.421 73 G N 0.665 109.492 108.800 0.045 0.000 2.433 73 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 73 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 73 G C 1.319 176.237 174.900 0.030 0.000 1.186 73 G CA 0.829 45.957 45.100 0.047 0.000 0.779 73 G HN 0.254 nan 8.290 nan 0.000 0.543 74 D N 0.192 120.605 120.400 0.020 0.000 2.156 74 D HA -0.152 4.488 4.640 0.000 0.000 0.190 74 D C 2.466 178.775 176.300 0.014 0.000 0.998 74 D CA 1.328 55.336 54.000 0.014 0.000 0.842 74 D CB -0.412 40.395 40.800 0.011 0.000 0.974 74 D HN 0.162 nan 8.370 nan 0.000 0.447 75 L N 0.813 122.044 121.223 0.014 0.000 2.189 75 L HA -0.163 4.177 4.340 0.000 0.000 0.214 75 L C 2.426 179.302 176.870 0.010 0.000 1.097 75 L CA 1.059 55.906 54.840 0.011 0.000 0.764 75 L CB -0.250 41.816 42.059 0.011 0.000 0.900 75 L HN 0.079 nan 8.230 nan 0.000 0.436 76 L N -0.599 120.632 121.223 0.014 0.000 2.056 76 L HA -0.223 4.117 4.340 0.000 0.000 0.207 76 L C 2.677 179.555 176.870 0.013 0.000 1.078 76 L CA 1.770 56.617 54.840 0.012 0.000 0.749 76 L CB -0.586 41.485 42.059 0.020 0.000 0.901 76 L HN 0.386 nan 8.230 nan 0.000 0.433 77 K N 0.439 120.849 120.400 0.017 0.000 2.002 77 K HA -0.212 4.108 4.320 0.000 0.000 0.209 77 K C 2.151 178.757 176.600 0.010 0.000 1.048 77 K CA 1.376 57.672 56.287 0.015 0.000 0.930 77 K CB -0.412 32.096 32.500 0.015 0.000 0.714 77 K HN 0.142 nan 8.250 nan 0.000 0.438 78 R N 0.539 121.044 120.500 0.008 0.000 2.103 78 R HA -0.101 4.239 4.340 0.000 0.000 0.242 78 R C 2.265 178.568 176.300 0.004 0.000 1.142 78 R CA 1.644 57.747 56.100 0.006 0.000 0.960 78 R CB -0.574 29.730 30.300 0.006 0.000 0.858 78 R HN 0.175 nan 8.270 nan 0.000 0.439 79 L N 1.275 122.500 121.223 0.004 0.000 2.650 79 L HA -0.008 4.332 4.340 0.000 0.000 0.235 79 L C 0.387 177.258 176.870 0.001 0.000 1.149 79 L CA 0.522 55.363 54.840 0.001 0.000 0.887 79 L CB -0.057 42.001 42.059 -0.001 0.000 1.021 79 L HN 0.289 nan 8.230 nan 0.000 0.441 80 S N -0.189 115.513 115.700 0.004 0.000 3.608 80 S HA -0.242 4.228 4.470 0.000 0.000 0.382 80 S C -0.099 174.503 174.600 0.004 0.000 0.945 80 S CA 0.301 58.504 58.200 0.005 0.000 1.256 80 S CB -2.167 61.036 63.200 0.004 0.000 0.913 80 S HN 0.301 nan 8.310 nan 0.000 0.518 81 I N 1.446 122.019 120.570 0.005 0.000 2.406 81 I HA 0.386 4.556 4.170 0.000 0.000 0.290 81 I C 0.211 176.334 176.117 0.011 0.000 0.999 81 I CA -0.610 60.691 61.300 0.001 0.000 1.124 81 I CB 1.749 39.744 38.000 -0.009 0.000 1.289 81 I HN 0.443 nan 8.210 nan 0.000 0.441 82 E N 5.239 125.447 120.200 0.014 0.000 2.092 82 E HA 0.323 4.673 4.350 0.000 0.000 0.271 82 E C -0.712 175.910 176.600 0.036 0.000 0.919 82 E CA -0.434 55.987 56.400 0.035 0.000 0.760 82 E CB 1.596 31.321 29.700 0.042 0.000 1.106 82 E HN 0.549 nan 8.360 nan 0.000 0.408 83 S N 2.777 118.501 115.700 0.040 0.000 2.500 83 S HA 0.498 4.968 4.470 0.000 0.000 0.301 83 S C -0.696 173.957 174.600 0.089 0.000 1.092 83 S CA -0.934 57.256 58.200 -0.018 0.000 1.030 83 S CB 0.859 63.993 63.200 -0.111 0.000 1.031 83 S HN 0.623 nan 8.310 nan 0.000 0.483 84 H N 0.781 119.865 119.070 0.022 0.000 2.676 84 H HA 0.838 5.394 4.556 0.000 0.000 0.352 84 H C -1.317 174.053 175.328 0.070 0.000 1.193 84 H CA -0.964 55.164 56.048 0.133 0.000 1.243 84 H CB 0.528 30.338 29.762 0.080 0.000 1.751 84 H HN 0.488 nan 8.280 nan 0.000 0.567 85 F N -0.900 119.125 119.950 0.125 0.000 2.671 85 F HA 0.571 5.098 4.527 0.000 0.000 0.373 85 F C 0.565 176.441 175.800 0.127 0.000 1.122 85 F CA -0.727 57.308 58.000 0.058 0.000 1.082 85 F CB 1.162 40.179 39.000 0.029 0.000 1.399 85 F HN 0.537 nan 8.300 nan 0.000 0.509 86 I N -1.344 119.410 120.570 0.307 0.000 3.031 86 I HA -0.014 4.156 4.170 0.000 0.000 0.275 86 I C 0.197 176.397 176.117 0.139 0.000 0.991 86 I CA -0.075 61.339 61.300 0.191 0.000 1.799 86 I CB 0.301 38.383 38.000 0.137 0.000 1.897 86 I HN 0.354 nan 8.210 nan 0.000 0.372 87 D N 1.191 121.659 120.400 0.113 0.000 2.395 87 D HA 0.250 4.890 4.640 0.000 0.000 0.226 87 D C 0.990 177.346 176.300 0.092 0.000 1.146 87 D CA 0.967 55.017 54.000 0.084 0.000 0.830 87 D CB 0.828 41.662 40.800 0.057 0.000 0.958 87 D HN 0.685 nan 8.370 nan 0.000 0.501 88 G N 1.121 110.010 108.800 0.148 0.000 2.179 88 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 88 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 88 G C 0.341 175.382 174.900 0.235 0.000 0.990 88 G CA -0.025 45.173 45.100 0.163 0.000 0.646 88 G HN 0.278 nan 8.290 nan 0.000 0.517 89 M N 0.120 119.827 119.600 0.178 0.000 2.383 89 M HA 0.571 5.051 4.480 0.000 0.000 0.325 89 M C 0.136 176.311 176.300 -0.208 0.000 1.092 89 M CA -0.961 54.362 55.300 0.039 0.000 0.961 89 M CB 2.058 34.654 32.600 -0.006 0.000 1.672 89 M HN 0.097 nan 8.290 nan 0.000 0.438 90 R N 1.916 122.098 120.500 -0.530 0.000 2.370 90 R HA 0.383 4.723 4.340 0.000 0.000 0.309 90 R C -0.881 175.094 176.300 -0.542 0.000 1.059 90 R CA -0.269 55.231 56.100 -1.001 0.000 0.981 90 R CB 0.634 30.356 30.300 -0.963 0.000 0.972 90 R HN 0.686 nan 8.270 nan 0.000 0.437 91 V N 4.064 123.639 119.914 -0.565 0.000 2.763 91 V HA 0.048 4.168 4.120 0.000 0.000 0.306 91 V C 0.274 176.137 176.094 -0.385 0.000 1.059 91 V CA 0.695 62.737 62.300 -0.430 0.000 1.138 91 V CB 1.498 32.939 31.823 -0.637 0.000 0.940 91 V HN 0.842 nan 8.190 nan 0.000 0.489 92 T N 4.027 118.413 114.554 -0.280 0.000 3.187 92 T HA 0.241 4.591 4.350 0.000 0.000 0.328 92 T C -0.542 173.936 174.700 -0.369 0.000 0.951 92 T CA -0.767 61.169 62.100 -0.273 0.000 1.049 92 T CB 0.427 69.176 68.868 -0.199 0.000 1.015 92 T HN 0.911 nan 8.240 nan 0.000 0.461 93 D N 2.014 122.208 120.400 -0.344 0.000 2.451 93 D HA 0.452 5.092 4.640 0.000 0.000 0.259 93 D C 1.573 177.600 176.300 -0.454 0.000 1.201 93 D CA -0.654 53.096 54.000 -0.416 0.000 1.028 93 D CB 1.010 41.677 40.800 -0.222 0.000 1.095 93 D HN 0.365 nan 8.370 nan 0.000 0.539 94 A N 0.523 123.124 122.820 -0.366 0.000 1.892 94 A HA -0.137 4.183 4.320 0.000 0.000 0.218 94 A C 2.256 179.786 177.584 -0.089 0.000 1.188 94 A CA 3.141 55.093 52.037 -0.141 0.000 0.631 94 A CB -1.305 17.693 19.000 -0.003 0.000 0.822 94 A HN 0.737 nan 8.150 nan 0.000 0.447 95 A N -0.993 121.774 122.820 -0.089 0.000 1.877 95 A HA -0.137 4.183 4.320 0.000 0.000 0.216 95 A C 2.483 180.028 177.584 -0.065 0.000 1.186 95 A CA 2.690 54.691 52.037 -0.060 0.000 0.620 95 A CB -1.332 17.637 19.000 -0.052 0.000 0.822 95 A HN 0.843 nan 8.150 nan 0.000 0.443 96 T N -2.819 111.678 114.554 -0.094 0.000 3.055 96 T HA -0.051 4.300 4.350 0.000 0.000 0.265 96 T C 1.676 176.327 174.700 -0.082 0.000 1.111 96 T CA 1.607 63.655 62.100 -0.087 0.000 1.118 96 T CB -0.288 68.515 68.868 -0.109 0.000 0.909 96 T HN 0.242 nan 8.240 nan 0.000 0.501 97 M N 1.708 121.253 119.600 -0.092 0.000 2.254 97 M HA 0.091 4.571 4.480 0.000 0.000 0.265 97 M C 1.125 177.413 176.300 -0.019 0.000 1.066 97 M CA 1.402 56.675 55.300 -0.046 0.000 1.123 97 M CB -0.785 31.827 32.600 0.019 0.000 1.388 97 M HN 0.112 nan 8.290 nan 0.000 0.425 98 D N -0.773 119.614 120.400 -0.022 0.000 2.149 98 D HA -0.067 4.573 4.640 0.000 0.000 0.201 98 D C 2.061 178.354 176.300 -0.012 0.000 0.972 98 D CA 1.166 55.158 54.000 -0.013 0.000 0.835 98 D CB -0.053 40.739 40.800 -0.014 0.000 0.966 98 D HN 0.259 nan 8.370 nan 0.000 0.476 99 V N 0.037 119.940 119.914 -0.017 0.000 2.407 99 V HA -0.139 3.981 4.120 0.000 0.000 0.245 99 V C 2.464 178.554 176.094 -0.005 0.000 1.041 99 V CA 0.787 63.081 62.300 -0.010 0.000 1.040 99 V CB -0.256 31.559 31.823 -0.014 0.000 0.671 99 V HN 0.069 nan 8.190 nan 0.000 0.455 100 V N 0.002 119.908 119.914 -0.013 0.000 2.343 100 V HA -0.288 3.832 4.120 0.000 0.000 0.247 100 V C 2.477 178.574 176.094 0.005 0.000 1.051 100 V CA 2.333 64.629 62.300 -0.007 0.000 1.036 100 V CB -0.486 31.322 31.823 -0.024 0.000 0.654 100 V HN 0.633 nan 8.190 nan 0.000 0.451 101 E N -0.414 119.787 120.200 0.002 0.000 2.072 101 E HA -0.250 4.100 4.350 0.000 0.000 0.191 101 E C 2.226 178.836 176.600 0.017 0.000 0.985 101 E CA 1.661 58.066 56.400 0.009 0.000 0.801 101 E CB -0.074 29.627 29.700 0.001 0.000 0.750 101 E HN 0.624 nan 8.360 nan 0.000 0.452 102 M N 0.100 119.708 119.600 0.013 0.000 2.156 102 M HA -0.124 4.356 4.480 0.000 0.000 0.264 102 M C 1.971 178.286 176.300 0.025 0.000 1.067 102 M CA 1.172 56.482 55.300 0.016 0.000 1.131 102 M CB 0.153 32.758 32.600 0.009 0.000 1.368 102 M HN -0.011 nan 8.290 nan 0.000 0.416 103 V N 1.001 120.931 119.914 0.026 0.000 2.307 103 V HA -0.252 3.868 4.120 0.000 0.000 0.245 103 V C 2.453 178.582 176.094 0.059 0.000 1.045 103 V CA 1.597 63.918 62.300 0.035 0.000 1.024 103 V CB -0.732 31.109 31.823 0.031 0.000 0.651 103 V HN 0.532 nan 8.190 nan 0.000 0.449 104 L N 0.305 121.567 121.223 0.065 0.000 1.994 104 L HA -0.100 4.240 4.340 0.000 0.000 0.208 104 L C 2.524 179.477 176.870 0.137 0.000 1.071 104 L CA 2.013 56.919 54.840 0.111 0.000 0.745 104 L CB -0.964 41.130 42.059 0.059 0.000 0.892 104 L HN 0.490 nan 8.230 nan 0.000 0.431 105 G N -1.672 107.179 108.800 0.085 0.000 2.511 105 G HA2 -0.052 3.908 3.960 0.000 0.000 0.217 105 G HA3 -0.052 3.908 3.960 0.000 0.000 0.217 105 G C 1.371 176.307 174.900 0.059 0.000 1.133 105 G CA 0.651 45.798 45.100 0.079 0.000 0.792 105 G HN 0.512 nan 8.290 nan 0.000 0.539 106 G N -0.799 108.029 108.800 0.046 0.000 2.724 106 G HA2 0.128 4.088 3.960 0.000 0.000 0.205 106 G HA3 0.128 4.088 3.960 0.000 0.000 0.205 106 G C 1.391 176.307 174.900 0.027 0.000 1.112 106 G CA 0.812 45.930 45.100 0.031 0.000 0.793 106 G HN 0.450 nan 8.290 nan 0.000 0.526 107 Q N -0.107 119.713 119.800 0.033 0.000 2.389 107 Q HA 0.086 4.426 4.340 0.000 0.000 0.198 107 Q C 2.576 178.589 176.000 0.022 0.000 0.967 107 Q CA 0.752 56.570 55.803 0.026 0.000 0.863 107 Q CB 0.113 28.867 28.738 0.027 0.000 0.987 107 Q HN 0.154 nan 8.270 nan 0.000 0.557 108 V N 2.159 122.099 119.914 0.044 0.000 2.223 108 V HA -0.307 3.813 4.120 0.000 0.000 0.244 108 V C 2.333 178.356 176.094 -0.118 0.000 1.045 108 V CA 2.180 64.491 62.300 0.019 0.000 1.000 108 V CB -1.268 30.643 31.823 0.147 0.000 0.635 108 V HN 0.547 nan 8.190 nan 0.000 0.445 109 N N 0.489 119.141 118.700 -0.080 0.000 2.036 109 N HA -0.281 4.459 4.740 0.000 0.000 0.199 109 N C 1.903 177.352 175.510 -0.101 0.000 1.036 109 N CA 2.040 54.997 53.050 -0.156 0.000 0.870 109 N CB -0.106 38.457 38.487 0.126 0.000 1.055 109 N HN 0.362 nan 8.380 nan 0.000 0.436 110 K N 0.980 121.364 120.400 -0.027 0.000 2.063 110 K HA -0.115 4.205 4.320 0.000 0.000 0.208 110 K C 1.605 178.197 176.600 -0.015 0.000 1.048 110 K CA 1.060 57.340 56.287 -0.011 0.000 0.928 110 K CB -0.711 31.792 32.500 0.004 0.000 0.713 110 K HN 0.349 nan 8.250 nan 0.000 0.442 111 D N 0.964 121.352 120.400 -0.021 0.000 2.104 111 D HA -0.103 4.537 4.640 0.000 0.000 0.194 111 D C 2.063 178.364 176.300 0.000 0.000 0.994 111 D CA 0.851 54.849 54.000 -0.004 0.000 0.830 111 D CB -0.265 40.536 40.800 0.001 0.000 0.959 111 D HN 0.166 nan 8.370 nan 0.000 0.452 112 I N 0.438 120.986 120.570 -0.035 0.000 2.335 112 I HA -0.226 3.944 4.170 0.000 0.000 0.251 112 I C 2.363 178.481 176.117 0.000 0.000 1.129 112 I CA 0.554 61.844 61.300 -0.017 0.000 1.402 112 I CB -0.076 37.870 38.000 -0.090 0.000 1.069 112 I HN -0.093 nan 8.210 nan 0.000 0.424 113 V N 0.889 120.798 119.914 -0.008 0.000 2.379 113 V HA -0.233 3.887 4.120 0.000 0.000 0.245 113 V C 2.246 178.358 176.094 0.030 0.000 1.044 113 V CA 1.968 64.278 62.300 0.016 0.000 1.036 113 V CB -0.745 31.087 31.823 0.013 0.000 0.664 113 V HN 0.456 nan 8.190 nan 0.000 0.453 114 N N 0.430 119.146 118.700 0.026 0.000 2.058 114 N HA -0.174 4.566 4.740 0.000 0.000 0.191 114 N C 1.732 177.271 175.510 0.049 0.000 1.037 114 N CA 1.842 54.910 53.050 0.031 0.000 0.848 114 N CB -0.481 38.020 38.487 0.024 0.000 1.021 114 N HN 0.319 nan 8.380 nan 0.000 0.422 115 L N 1.152 122.414 121.223 0.065 0.000 1.965 115 L HA -0.188 4.152 4.340 0.000 0.000 0.226 115 L C 2.230 179.199 176.870 0.165 0.000 1.083 115 L CA 1.758 56.670 54.840 0.121 0.000 0.790 115 L CB -0.910 41.210 42.059 0.101 0.000 0.898 115 L HN 0.310 nan 8.230 nan 0.000 0.439 116 I N -0.377 120.246 120.570 0.090 0.000 2.145 116 I HA -0.429 3.741 4.170 0.000 0.000 0.244 116 I C 2.225 178.395 176.117 0.089 0.000 1.075 116 I CA 2.243 63.580 61.300 0.062 0.000 1.332 116 I CB -0.680 37.330 38.000 0.016 0.000 1.033 116 I HN 0.510 nan 8.210 nan 0.000 0.410 117 N N 0.248 118.988 118.700 0.066 0.000 2.166 117 N HA -0.204 4.536 4.740 0.000 0.000 0.186 117 N C 1.922 177.445 175.510 0.022 0.000 1.019 117 N CA 0.546 53.623 53.050 0.045 0.000 0.856 117 N CB -0.157 38.353 38.487 0.038 0.000 0.993 117 N HN 0.271 nan 8.380 nan 0.000 0.426 118 R N 0.662 121.170 120.500 0.013 0.000 2.377 118 R HA -0.074 4.266 4.340 0.000 0.000 0.207 118 R C 0.133 176.264 176.300 -0.281 0.000 1.075 118 R CA 0.888 56.926 56.100 -0.104 0.000 1.035 118 R CB -0.017 30.217 30.300 -0.110 0.000 0.857 118 R HN 0.434 nan 8.270 nan 0.000 0.475 119 H N -1.304 117.755 119.070 -0.017 0.000 2.492 119 H HA 0.150 4.706 4.556 0.000 0.000 0.264 119 H C 0.455 175.763 175.328 -0.033 0.000 1.150 119 H CA 0.439 56.471 56.048 -0.027 0.000 0.962 119 H CB 1.125 30.863 29.762 -0.039 0.000 1.766 119 H HN 0.408 nan 8.280 nan 0.000 0.589 120 G N 1.092 109.905 108.800 0.023 0.000 2.198 120 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 120 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 120 G C 0.559 175.463 174.900 0.006 0.000 1.042 120 G CA 0.236 45.340 45.100 0.008 0.000 0.791 120 G HN 0.686 nan 8.290 nan 0.000 0.502 121 G N -1.046 107.765 108.800 0.018 0.000 2.537 121 G HA2 0.792 4.752 3.960 0.000 0.000 0.323 121 G HA3 0.792 4.752 3.960 0.000 0.000 0.323 121 G C 0.124 175.038 174.900 0.024 0.000 1.207 121 G CA 0.348 45.453 45.100 0.008 0.000 0.976 121 G HN 1.617 nan 8.290 nan 0.000 0.487 122 S N -0.733 114.988 115.700 0.035 0.000 2.542 122 S HA 0.678 5.148 4.470 0.000 0.000 0.245 122 S C -0.138 174.589 174.600 0.211 0.000 1.325 122 S CA -0.283 57.980 58.200 0.105 0.000 1.176 122 S CB 0.873 64.080 63.200 0.011 0.000 1.045 122 S HN 1.263 nan 8.310 nan 0.000 0.481 123 A N 4.150 127.065 122.820 0.157 0.000 2.312 123 A HA 0.812 5.132 4.320 0.000 0.000 0.326 123 A C -0.361 177.285 177.584 0.102 0.000 1.172 123 A CA -0.773 51.343 52.037 0.132 0.000 0.821 123 A CB 0.448 19.491 19.000 0.073 0.000 1.166 123 A HN 0.768 nan 8.150 nan 0.000 0.493 124 I N 2.467 123.072 120.570 0.057 0.000 2.411 124 I HA 0.298 4.468 4.170 0.000 0.000 0.284 124 I C 0.786 176.901 176.117 -0.003 0.000 1.012 124 I CA -0.291 60.991 61.300 -0.029 0.000 1.119 124 I CB 0.778 38.679 38.000 -0.165 0.000 1.261 124 I HN 0.740 nan 8.210 nan 0.000 0.448 125 G N 7.586 116.388 108.800 0.004 0.000 2.365 125 G HA2 0.571 4.531 3.960 0.000 0.000 0.293 125 G HA3 0.571 4.531 3.960 0.000 0.000 0.293 125 G C -0.357 174.558 174.900 0.025 0.000 1.128 125 G CA -0.182 44.933 45.100 0.025 0.000 0.971 125 G HN 0.471 nan 8.290 nan 0.000 0.422 126 L N 1.512 122.761 121.223 0.042 0.000 2.286 126 L HA 0.833 5.173 4.340 0.000 0.000 0.265 126 L C 0.622 177.525 176.870 0.056 0.000 1.012 126 L CA -0.998 53.862 54.840 0.033 0.000 0.818 126 L CB 2.674 44.744 42.059 0.018 0.000 1.337 126 L HN 0.632 nan 8.230 nan 0.000 0.438 127 T N -3.399 111.179 114.554 0.040 0.000 2.865 127 T HA 0.368 4.718 4.350 0.000 0.000 0.294 127 T C 0.881 175.597 174.700 0.027 0.000 1.119 127 T CA -0.086 62.038 62.100 0.040 0.000 1.007 127 T CB 1.510 70.401 68.868 0.039 0.000 1.225 127 T HN 0.680 nan 8.240 nan 0.000 0.515 128 G N 0.411 109.227 108.800 0.026 0.000 2.537 128 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 128 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 128 G C 1.206 176.121 174.900 0.024 0.000 1.111 128 G CA 0.397 45.512 45.100 0.026 0.000 0.748 128 G HN 0.706 nan 8.290 nan 0.000 0.564 129 K N 0.472 120.883 120.400 0.019 0.000 2.262 129 K HA 0.028 4.348 4.320 0.000 0.000 0.200 129 K C -0.033 176.572 176.600 0.008 0.000 1.049 129 K CA -0.022 56.273 56.287 0.013 0.000 0.979 129 K CB 0.229 32.733 32.500 0.007 0.000 0.773 129 K HN 0.213 nan 8.250 nan 0.000 0.474 130 D N 2.048 122.452 120.400 0.007 0.000 2.368 130 D HA 0.058 4.698 4.640 0.000 0.000 0.268 130 D C 0.378 176.678 176.300 -0.001 0.000 1.298 130 D CA 0.432 54.432 54.000 0.000 0.000 0.938 130 D CB 0.516 41.315 40.800 -0.003 0.000 1.101 130 D HN 0.169 nan 8.370 nan 0.000 0.509 131 A N 4.200 127.018 122.820 -0.002 0.000 2.745 131 A HA -0.320 4.001 4.320 0.000 0.000 0.296 131 A C 0.850 178.435 177.584 0.003 0.000 1.500 131 A CA 1.201 53.237 52.037 -0.002 0.000 0.766 131 A CB -2.134 16.863 19.000 -0.005 0.000 1.030 131 A HN 0.760 nan 8.150 nan 0.000 0.489 132 E N -3.095 117.108 120.200 0.006 0.000 2.294 132 E HA -0.315 4.035 4.350 0.000 0.000 0.228 132 E C 0.798 177.405 176.600 0.011 0.000 1.253 132 E CA 0.606 57.012 56.400 0.011 0.000 0.716 132 E CB -1.294 28.412 29.700 0.010 0.000 1.184 132 E HN 1.484 nan 8.360 nan 0.000 0.374 133 L N -0.013 121.216 121.223 0.011 0.000 2.129 133 L HA -0.115 4.225 4.340 0.000 0.000 0.212 133 L C 0.763 177.641 176.870 0.013 0.000 1.087 133 L CA 1.899 56.745 54.840 0.011 0.000 0.757 133 L CB 0.246 42.313 42.059 0.012 0.000 0.896 133 L HN 0.279 nan 8.230 nan 0.000 0.434 134 I N 0.906 121.486 120.570 0.016 0.000 2.521 134 I HA 0.280 4.450 4.170 0.000 0.000 0.277 134 I C -0.129 175.999 176.117 0.019 0.000 1.054 134 I CA -0.404 60.904 61.300 0.015 0.000 1.117 134 I CB 1.026 39.036 38.000 0.017 0.000 1.217 134 I HN 0.096 nan 8.210 nan 0.000 0.469 135 R N 3.482 123.988 120.500 0.010 0.000 2.490 135 R HA 0.789 5.129 4.340 0.000 0.000 0.278 135 R C -0.007 176.285 176.300 -0.014 0.000 1.069 135 R CA -0.045 56.060 56.100 0.009 0.000 1.080 135 R CB 1.603 31.904 30.300 0.002 0.000 1.030 135 R HN 0.802 nan 8.270 nan 0.000 0.491 136 A N 1.680 124.483 122.820 -0.028 0.000 2.557 136 A HA 0.633 4.953 4.320 0.000 0.000 0.292 136 A C -1.553 175.857 177.584 -0.289 0.000 1.139 136 A CA -0.916 51.034 52.037 -0.145 0.000 0.665 136 A CB 1.493 20.394 19.000 -0.165 0.000 1.285 136 A HN 0.712 nan 8.150 nan 0.000 0.433 137 K N -0.210 119.887 120.400 -0.504 0.000 2.469 137 K HA 0.668 4.988 4.320 0.000 0.000 0.268 137 K C -0.848 175.285 176.600 -0.779 0.000 1.027 137 K CA -0.889 55.066 56.287 -0.554 0.000 0.893 137 K CB 1.426 33.789 32.500 -0.229 0.000 1.460 137 K HN 0.526 nan 8.250 nan 0.000 0.449 138 K N 1.812 121.950 120.400 -0.437 0.000 2.402 138 K HA 0.059 4.379 4.320 0.000 0.000 0.285 138 K C -0.303 176.212 176.600 -0.141 0.000 1.054 138 K CA -0.458 55.716 56.287 -0.189 0.000 1.001 138 K CB -0.024 32.504 32.500 0.046 0.000 0.946 138 K HN 0.580 nan 8.250 nan 0.000 0.473 139 L N 4.082 125.230 121.223 -0.125 0.000 2.439 139 L HA 0.212 4.552 4.340 0.000 0.000 0.269 139 L C -0.523 176.329 176.870 -0.030 0.000 1.179 139 L CA 0.797 55.591 54.840 -0.076 0.000 0.828 139 L CB 1.106 43.130 42.059 -0.059 0.000 1.106 139 L HN 0.661 nan 8.230 nan 0.000 0.467 140 T N 4.836 119.375 114.554 -0.025 0.000 2.753 140 T HA 0.429 4.779 4.350 0.000 0.000 0.297 140 T C -0.508 174.191 174.700 -0.002 0.000 0.981 140 T CA -0.355 61.740 62.100 -0.009 0.000 0.956 140 T CB 0.530 69.392 68.868 -0.010 0.000 0.936 140 T HN 0.419 nan 8.240 nan 0.000 0.463 141 V N 5.690 125.607 119.914 0.006 0.000 2.334 141 V HA 0.339 4.459 4.120 0.000 0.000 0.267 141 V C 0.770 176.871 176.094 0.012 0.000 1.040 141 V CA -0.835 61.471 62.300 0.010 0.000 0.866 141 V CB 0.376 32.207 31.823 0.014 0.000 1.019 141 V HN 0.970 nan 8.190 nan 0.000 0.468 142 T N 2.974 117.535 114.554 0.011 0.000 2.934 142 T HA 0.747 5.098 4.350 0.000 0.000 0.283 142 T C -0.039 174.670 174.700 0.015 0.000 1.005 142 T CA -0.890 61.217 62.100 0.011 0.000 1.041 142 T CB 1.879 70.752 68.868 0.008 0.000 1.042 142 T HN 0.641 nan 8.240 nan 0.000 0.505 143 R N 1.042 121.551 120.500 0.015 0.000 3.101 143 R HA 0.160 4.500 4.340 0.000 0.000 0.242 143 R C -0.450 175.859 176.300 0.015 0.000 1.831 143 R CA -0.394 55.717 56.100 0.018 0.000 1.321 143 R CB 0.349 30.662 30.300 0.023 0.000 1.512 143 R HN 0.559 nan 8.270 nan 0.000 0.568 154 I N 1.588 122.169 120.570 0.020 0.000 2.331 154 I HA 0.579 4.749 4.170 0.000 0.000 0.292 154 I C -0.427 175.706 176.117 0.025 0.000 0.998 154 I CA -0.117 61.197 61.300 0.025 0.000 1.267 154 I CB 1.460 39.478 38.000 0.029 0.000 1.386 154 I HN 0.499 nan 8.210 nan 0.000 0.476 155 D N 6.122 126.538 120.400 0.027 0.000 2.339 155 D HA 0.223 4.863 4.640 0.000 0.000 0.256 155 D C 0.767 177.077 176.300 0.017 0.000 1.214 155 D CA -0.295 53.721 54.000 0.027 0.000 0.877 155 D CB 0.946 41.764 40.800 0.030 0.000 1.111 155 D HN 0.493 nan 8.370 nan 0.000 0.478 156 I N 3.100 123.676 120.570 0.011 0.000 3.793 156 I HA 0.243 4.413 4.170 0.000 0.000 0.315 156 I C 1.553 177.643 176.117 -0.044 0.000 1.275 156 I CA 0.700 61.986 61.300 -0.023 0.000 1.214 156 I CB -1.072 36.916 38.000 -0.020 0.000 1.018 156 I HN 0.759 nan 8.210 nan 0.000 0.439 157 G N 1.486 110.288 108.800 0.003 0.000 2.578 157 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 157 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 157 G C 0.064 175.081 174.900 0.195 0.000 1.176 157 G CA -0.400 44.702 45.100 0.003 0.000 0.968 157 G HN 0.496 nan 8.290 nan 0.000 0.583 158 H N 0.227 119.289 119.070 -0.013 0.000 2.588 158 H HA 0.497 5.053 4.556 0.000 0.000 0.223 158 H C -0.419 174.978 175.328 0.115 0.000 1.804 158 H CA -0.369 55.695 56.048 0.028 0.000 1.269 158 H CB 0.476 30.178 29.762 -0.099 0.000 1.670 158 H HN 0.295 nan 8.280 nan 0.000 0.539 159 V N 1.530 121.595 119.914 0.253 0.000 2.487 159 V HA 0.554 4.674 4.120 0.000 0.000 0.298 159 V C 0.536 176.706 176.094 0.127 0.000 1.028 159 V CA -0.617 61.778 62.300 0.158 0.000 0.860 159 V CB 1.776 33.627 31.823 0.045 0.000 0.991 159 V HN 0.743 nan 8.190 nan 0.000 0.427 160 G N 3.598 112.419 108.800 0.035 0.000 3.176 160 G HA2 0.814 4.774 3.960 0.000 0.000 0.272 160 G HA3 0.814 4.774 3.960 0.000 0.000 0.272 160 G C -1.181 173.623 174.900 -0.159 0.000 1.349 160 G CA -0.574 44.391 45.100 -0.225 0.000 0.953 160 G HN 0.747 nan 8.290 nan 0.000 0.559 161 E N -0.806 119.268 120.200 -0.210 0.000 2.272 161 E HA 0.530 4.880 4.350 0.000 0.000 0.269 161 E C -0.986 175.537 176.600 -0.128 0.000 0.877 161 E CA -0.854 55.471 56.400 -0.124 0.000 0.755 161 E CB 2.302 31.946 29.700 -0.093 0.000 1.192 161 E HN 0.245 nan 8.360 nan 0.000 0.422 162 V N 3.082 122.948 119.914 -0.079 0.000 2.644 162 V HA -0.071 4.049 4.120 0.000 0.000 0.305 162 V C 1.290 177.347 176.094 -0.060 0.000 1.053 162 V CA 1.504 63.768 62.300 -0.060 0.000 1.186 162 V CB 0.658 32.462 31.823 -0.032 0.000 0.895 162 V HN 1.019 nan 8.190 nan 0.000 0.490 163 T N 0.519 115.039 114.554 -0.058 0.000 3.044 163 T HA 0.541 4.892 4.350 0.000 0.000 0.260 163 T C 0.453 175.137 174.700 -0.027 0.000 1.019 163 T CA 0.300 62.372 62.100 -0.048 0.000 0.921 163 T CB 0.366 69.200 68.868 -0.056 0.000 1.053 163 T HN 1.381 nan 8.240 nan 0.000 0.533 164 G N 0.153 108.941 108.800 -0.020 0.000 2.376 164 G HA2 0.443 4.403 3.960 0.000 0.000 0.302 164 G HA3 0.443 4.403 3.960 0.000 0.000 0.302 164 G C -2.004 172.894 174.900 -0.004 0.000 1.586 164 G CA -0.616 44.478 45.100 -0.010 0.000 0.907 164 G HN 0.354 nan 8.290 nan 0.000 0.655 165 V N 1.350 121.264 119.914 0.000 0.000 2.588 165 V HA 0.476 4.596 4.120 0.000 0.000 0.304 165 V C -0.109 175.989 176.094 0.006 0.000 1.042 165 V CA -1.263 61.039 62.300 0.004 0.000 0.877 165 V CB 1.940 33.767 31.823 0.006 0.000 0.996 165 V HN 0.769 nan 8.190 nan 0.000 0.425 166 N N 3.665 122.369 118.700 0.008 0.000 2.549 166 N HA 0.067 4.807 4.740 0.000 0.000 0.267 166 N C 0.775 176.291 175.510 0.010 0.000 1.182 166 N CA 0.254 53.309 53.050 0.008 0.000 1.019 166 N CB 1.174 39.665 38.487 0.007 0.000 1.380 166 N HN 0.471 nan 8.380 nan 0.000 0.505 167 V N 2.945 122.866 119.914 0.011 0.000 2.626 167 V HA -0.105 4.015 4.120 0.000 0.000 0.252 167 V C 2.257 178.360 176.094 0.015 0.000 1.067 167 V CA 1.870 64.178 62.300 0.014 0.000 1.081 167 V CB -0.812 31.020 31.823 0.013 0.000 0.686 167 V HN 0.708 nan 8.190 nan 0.000 0.468 168 G N 0.638 109.445 108.800 0.012 0.000 2.587 168 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 168 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 168 G C 1.553 176.460 174.900 0.013 0.000 1.240 168 G CA 1.422 46.529 45.100 0.012 0.000 0.794 168 G HN 0.498 nan 8.290 nan 0.000 0.580 169 L N 0.493 121.721 121.223 0.008 0.000 2.079 169 L HA 0.038 4.379 4.340 0.000 0.000 0.210 169 L C 2.645 179.521 176.870 0.010 0.000 1.081 169 L CA 1.477 56.320 54.840 0.004 0.000 0.752 169 L CB -0.396 41.661 42.059 -0.003 0.000 0.896 169 L HN 0.266 nan 8.230 nan 0.000 0.433 170 L N -0.352 120.880 121.223 0.015 0.000 2.005 170 L HA -0.197 4.144 4.340 0.000 0.000 0.207 170 L C 2.439 179.329 176.870 0.033 0.000 1.072 170 L CA 1.353 56.207 54.840 0.024 0.000 0.744 170 L CB -0.824 41.249 42.059 0.024 0.000 0.895 170 L HN 0.375 nan 8.230 nan 0.000 0.433 171 N N -0.022 118.696 118.700 0.030 0.000 2.137 171 N HA -0.265 4.476 4.740 0.000 0.000 0.190 171 N C 1.800 177.337 175.510 0.045 0.000 1.017 171 N CA 1.654 54.725 53.050 0.035 0.000 0.859 171 N CB -0.284 38.220 38.487 0.029 0.000 1.002 171 N HN 0.369 nan 8.380 nan 0.000 0.428 172 M N 0.555 120.180 119.600 0.041 0.000 2.067 172 M HA -0.139 4.341 4.480 0.000 0.000 0.260 172 M C 1.804 178.158 176.300 0.090 0.000 1.069 172 M CA 1.397 56.729 55.300 0.053 0.000 1.117 172 M CB -0.093 32.527 32.600 0.034 0.000 1.334 172 M HN 0.031 nan 8.290 nan 0.000 0.407 173 L N -0.401 120.870 121.223 0.081 0.000 2.042 173 L HA -0.209 4.132 4.340 0.000 0.000 0.210 173 L C 2.397 179.400 176.870 0.221 0.000 1.076 173 L CA 1.007 55.934 54.840 0.145 0.000 0.749 173 L CB -0.947 41.144 42.059 0.054 0.000 0.893 173 L HN 0.212 nan 8.230 nan 0.000 0.432 174 V N -0.119 119.871 119.914 0.127 0.000 2.343 174 V HA -0.267 3.853 4.120 0.000 0.000 0.247 174 V C 2.652 178.797 176.094 0.086 0.000 1.051 174 V CA 1.642 64.002 62.300 0.099 0.000 1.036 174 V CB -0.575 31.286 31.823 0.064 0.000 0.654 174 V HN 0.413 nan 8.190 nan 0.000 0.451 175 K N 0.798 121.248 120.400 0.083 0.000 2.148 175 K HA -0.100 4.220 4.320 0.000 0.000 0.204 175 K C 1.898 178.540 176.600 0.070 0.000 1.050 175 K CA 1.529 57.854 56.287 0.063 0.000 0.942 175 K CB -0.518 32.016 32.500 0.056 0.000 0.724 175 K HN 0.520 nan 8.250 nan 0.000 0.446 176 G N 0.734 109.617 108.800 0.139 0.000 2.920 176 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 176 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 176 G C -0.464 174.406 174.900 -0.051 0.000 1.159 176 G CA 0.025 45.213 45.100 0.146 0.000 0.784 176 G HN 0.381 nan 8.290 nan 0.000 0.535 177 D N -1.043 119.347 120.400 -0.018 0.000 2.760 177 D HA -0.141 4.499 4.640 0.000 0.000 0.244 177 D C -0.462 175.683 176.300 -0.259 0.000 1.123 177 D CA 0.960 54.890 54.000 -0.116 0.000 0.719 177 D CB -1.484 39.224 40.800 -0.153 0.000 1.045 177 D HN 0.345 nan 8.370 nan 0.000 0.426 178 F N -0.493 119.459 119.950 0.003 0.000 2.579 178 F HA 0.580 5.107 4.527 0.000 0.000 0.324 178 F C 0.939 176.739 175.800 0.000 0.000 1.058 178 F CA -1.042 56.959 58.000 0.002 0.000 0.944 178 F CB 1.402 40.406 39.000 0.006 0.000 1.245 178 F HN -0.184 nan 8.300 nan 0.000 0.477 179 I N 3.479 124.183 120.570 0.222 0.000 2.359 179 I HA 0.295 4.465 4.170 0.000 0.000 0.284 179 I C -2.560 173.620 176.117 0.105 0.000 1.018 179 I CA -2.045 59.324 61.300 0.114 0.000 1.173 179 I CB 1.263 39.296 38.000 0.055 0.000 1.326 179 I HN 0.146 nan 8.210 nan 0.000 0.462 180 P HA 0.084 nan 4.420 nan 0.000 0.271 180 P C -0.694 176.653 177.300 0.077 0.000 1.233 180 P CA -0.017 63.123 63.100 0.066 0.000 0.764 180 P CB 0.741 32.475 31.700 0.056 0.000 0.825 181 V N 6.317 126.280 119.914 0.081 0.000 2.326 181 V HA 0.323 4.443 4.120 0.000 0.000 0.281 181 V C 0.268 176.450 176.094 0.146 0.000 1.015 181 V CA -0.383 61.987 62.300 0.116 0.000 0.823 181 V CB 0.783 32.655 31.823 0.081 0.000 1.009 181 V HN 0.405 nan 8.190 nan 0.000 0.436 182 I N 4.153 124.827 120.570 0.172 0.000 2.321 182 I HA 0.621 4.791 4.170 0.000 0.000 0.291 182 I C 0.738 176.945 176.117 0.150 0.000 0.998 182 I CA -0.383 61.002 61.300 0.141 0.000 1.227 182 I CB 1.582 39.629 38.000 0.079 0.000 1.368 182 I HN 0.612 nan 8.210 nan 0.000 0.466 183 A N 9.022 131.915 122.820 0.121 0.000 2.366 183 A HA 0.446 4.766 4.320 0.000 0.000 0.272 183 A C -1.875 175.662 177.584 -0.077 0.000 1.135 183 A CA -1.398 50.625 52.037 -0.023 0.000 0.804 183 A CB -0.123 18.953 19.000 0.128 0.000 1.064 183 A HN 0.584 nan 8.150 nan 0.000 0.499 184 P HA 0.113 nan 4.420 nan 0.000 0.261 184 P C -0.585 176.698 177.300 -0.027 0.000 1.650 184 P CA 0.556 63.609 63.100 -0.079 0.000 0.846 184 P CB -0.509 31.130 31.700 -0.103 0.000 1.758 185 I N -0.104 120.463 120.570 -0.004 0.000 2.460 185 I HA 0.569 4.739 4.170 0.000 0.000 0.298 185 I C 0.917 177.061 176.117 0.045 0.000 0.989 185 I CA -0.520 60.795 61.300 0.026 0.000 1.173 185 I CB 2.039 40.052 38.000 0.021 0.000 1.338 185 I HN 0.002 nan 8.210 nan 0.000 0.456 186 G N 4.217 113.070 108.800 0.090 0.000 2.574 186 G HA2 0.684 4.644 3.960 0.000 0.000 0.299 186 G HA3 0.684 4.644 3.960 0.000 0.000 0.299 186 G C -1.155 173.847 174.900 0.170 0.000 1.298 186 G CA -0.520 44.644 45.100 0.107 0.000 0.952 186 G HN 0.395 nan 8.290 nan 0.000 0.477 187 V N -0.106 119.888 119.914 0.132 0.000 2.630 187 V HA 0.889 5.009 4.120 0.000 0.000 0.305 187 V C 0.891 177.099 176.094 0.190 0.000 1.046 187 V CA -0.349 62.032 62.300 0.136 0.000 0.934 187 V CB 1.168 33.026 31.823 0.058 0.000 1.003 187 V HN 1.008 nan 8.190 nan 0.000 0.451 188 G N 0.876 109.820 108.800 0.240 0.000 2.552 188 G HA2 0.454 4.414 3.960 0.000 0.000 0.318 188 G HA3 0.454 4.414 3.960 0.000 0.000 0.318 188 G C 1.007 175.966 174.900 0.099 0.000 1.240 188 G CA 0.139 45.382 45.100 0.237 0.000 1.002 188 G HN 1.089 nan 8.290 nan 0.000 0.493 189 S N -0.311 115.430 115.700 0.068 0.000 2.407 189 S HA -0.199 4.271 4.470 0.000 0.000 0.235 189 S C 1.394 176.006 174.600 0.020 0.000 1.036 189 S CA 1.741 59.961 58.200 0.033 0.000 1.013 189 S CB -0.237 62.977 63.200 0.023 0.000 0.820 189 S HN 0.495 nan 8.310 nan 0.000 0.476 190 N N 1.156 119.867 118.700 0.018 0.000 2.268 190 N HA 0.220 4.960 4.740 0.000 0.000 0.204 190 N C 1.083 176.581 175.510 -0.020 0.000 1.124 190 N CA 0.694 53.741 53.050 -0.005 0.000 0.838 190 N CB 0.495 38.973 38.487 -0.016 0.000 0.994 190 N HN 0.719 nan 8.380 nan 0.000 0.489 191 G N 1.512 110.305 108.800 -0.011 0.000 2.147 191 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 191 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 191 G C -0.407 174.451 174.900 -0.071 0.000 1.005 191 G CA 0.080 45.164 45.100 -0.026 0.000 0.713 191 G HN 0.427 nan 8.290 nan 0.000 0.515 192 E N 0.790 120.919 120.200 -0.119 0.000 2.313 192 E HA 0.649 4.999 4.350 0.000 0.000 0.272 192 E C 0.460 176.838 176.600 -0.370 0.000 1.038 192 E CA -0.337 55.900 56.400 -0.272 0.000 0.863 192 E CB 1.058 30.522 29.700 -0.392 0.000 1.060 192 E HN 0.164 nan 8.360 nan 0.000 0.402 193 S N 1.294 116.774 115.700 -0.368 0.000 2.601 193 S HA 0.370 4.840 4.470 0.000 0.000 0.271 193 S C -0.808 173.501 174.600 -0.484 0.000 1.305 193 S CA -0.484 57.553 58.200 -0.273 0.000 1.022 193 S CB 0.136 63.262 63.200 -0.124 0.000 0.940 193 S HN 0.402 nan 8.310 nan 0.000 0.525 194 Y N 0.758 121.048 120.300 -0.017 0.000 2.421 194 Y HA 0.341 4.891 4.550 0.000 0.000 0.339 194 Y C -0.034 175.864 175.900 -0.004 0.000 0.996 194 Y CA -0.991 57.105 58.100 -0.007 0.000 1.046 194 Y CB 1.461 39.908 38.460 -0.022 0.000 1.226 194 Y HN 0.564 nan 8.280 nan 0.000 0.445 195 N N 3.737 122.534 118.700 0.162 0.000 2.414 195 N HA 0.442 5.182 4.740 0.000 0.000 0.256 195 N C -1.446 174.103 175.510 0.065 0.000 1.029 195 N CA 0.044 53.137 53.050 0.071 0.000 0.948 195 N CB 0.336 38.836 38.487 0.023 0.000 1.102 195 N HN 0.581 nan 8.380 nan 0.000 0.496 196 I N 1.787 122.379 120.570 0.036 0.000 2.603 196 I HA 0.275 4.445 4.170 0.000 0.000 0.300 196 I C 0.645 176.758 176.117 -0.006 0.000 1.017 196 I CA -1.005 60.304 61.300 0.013 0.000 1.098 196 I CB 1.559 39.562 38.000 0.006 0.000 1.279 196 I HN 0.508 nan 8.210 nan 0.000 0.437 197 N N 3.812 122.509 118.700 -0.005 0.000 2.440 197 N HA 0.008 4.748 4.740 0.000 0.000 0.265 197 N C 1.002 176.502 175.510 -0.016 0.000 1.239 197 N CA 0.241 53.288 53.050 -0.004 0.000 0.909 197 N CB 1.306 39.797 38.487 0.006 0.000 1.066 197 N HN 0.874 nan 8.380 nan 0.000 0.474 198 A N 4.050 126.852 122.820 -0.031 0.000 2.084 198 A HA -0.195 4.125 4.320 0.000 0.000 0.221 198 A C 1.564 179.135 177.584 -0.021 0.000 1.161 198 A CA 1.363 53.373 52.037 -0.046 0.000 0.653 198 A CB -0.107 18.848 19.000 -0.074 0.000 0.802 198 A HN 0.800 nan 8.150 nan 0.000 0.457 199 D N 0.119 120.514 120.400 -0.009 0.000 2.110 199 D HA -0.068 4.572 4.640 0.000 0.000 0.202 199 D C 2.073 178.374 176.300 0.002 0.000 0.975 199 D CA 1.056 55.057 54.000 0.001 0.000 0.839 199 D CB -0.369 40.434 40.800 0.005 0.000 0.996 199 D HN 0.445 nan 8.370 nan 0.000 0.464 200 L N 0.770 121.993 121.223 -0.001 0.000 2.081 200 L HA -0.154 4.186 4.340 0.000 0.000 0.212 200 L C 2.566 179.433 176.870 -0.004 0.000 1.080 200 L CA 0.769 55.607 54.840 -0.003 0.000 0.754 200 L CB -0.729 41.325 42.059 -0.008 0.000 0.893 200 L HN -0.046 nan 8.230 nan 0.000 0.433 201 V N 0.436 120.346 119.914 -0.007 0.000 2.244 201 V HA -0.263 3.857 4.120 0.000 0.000 0.244 201 V C 2.866 178.962 176.094 0.004 0.000 1.042 201 V CA 1.860 64.157 62.300 -0.005 0.000 1.006 201 V CB -0.877 30.938 31.823 -0.013 0.000 0.641 201 V HN 0.476 nan 8.190 nan 0.000 0.446 202 A N 0.453 123.279 122.820 0.009 0.000 1.948 202 A HA -0.164 4.156 4.320 0.000 0.000 0.220 202 A C 2.388 179.981 177.584 0.015 0.000 1.177 202 A CA 2.177 54.226 52.037 0.020 0.000 0.636 202 A CB -1.295 17.722 19.000 0.029 0.000 0.815 202 A HN 0.563 nan 8.150 nan 0.000 0.449 203 G N -0.483 108.324 108.800 0.011 0.000 2.421 203 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 203 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 203 G C 1.707 176.611 174.900 0.007 0.000 1.171 203 G CA 1.083 46.189 45.100 0.010 0.000 0.775 203 G HN 0.565 nan 8.290 nan 0.000 0.543 204 K N -0.078 120.324 120.400 0.004 0.000 2.103 204 K HA 0.071 4.391 4.320 0.000 0.000 0.204 204 K C 2.592 179.195 176.600 0.006 0.000 1.052 204 K CA 0.684 56.972 56.287 0.002 0.000 0.945 204 K CB -0.295 32.203 32.500 -0.004 0.000 0.722 204 K HN 0.193 nan 8.250 nan 0.000 0.443 205 V N 1.774 121.693 119.914 0.009 0.000 2.332 205 V HA -0.280 3.840 4.120 0.000 0.000 0.248 205 V C 2.388 178.490 176.094 0.013 0.000 1.055 205 V CA 2.125 64.433 62.300 0.013 0.000 1.038 205 V CB -0.641 31.193 31.823 0.019 0.000 0.651 205 V HN 0.350 nan 8.190 nan 0.000 0.450 206 A N -0.645 122.182 122.820 0.012 0.000 1.930 206 A HA -0.208 4.112 4.320 0.000 0.000 0.217 206 A C 2.158 179.748 177.584 0.011 0.000 1.175 206 A CA 1.676 53.720 52.037 0.011 0.000 0.627 206 A CB -0.374 18.630 19.000 0.007 0.000 0.815 206 A HN 0.641 nan 8.150 nan 0.000 0.443 207 E N -0.096 120.110 120.200 0.010 0.000 2.031 207 E HA -0.131 4.219 4.350 0.000 0.000 0.193 207 E C 2.324 178.931 176.600 0.011 0.000 0.994 207 E CA 0.973 57.379 56.400 0.010 0.000 0.800 207 E CB -0.353 29.351 29.700 0.007 0.000 0.752 207 E HN 0.586 nan 8.360 nan 0.000 0.447 208 A N 1.067 123.892 122.820 0.010 0.000 2.032 208 A HA -0.165 4.155 4.320 0.000 0.000 0.221 208 A C 2.079 179.671 177.584 0.013 0.000 1.165 208 A CA 1.237 53.281 52.037 0.010 0.000 0.645 208 A CB -0.446 18.560 19.000 0.009 0.000 0.807 208 A HN 0.152 nan 8.150 nan 0.000 0.453 209 L N -2.429 118.803 121.223 0.015 0.000 2.590 209 L HA 0.098 4.438 4.340 0.000 0.000 0.227 209 L C 0.260 177.142 176.870 0.019 0.000 1.099 209 L CA -0.063 54.788 54.840 0.018 0.000 0.872 209 L CB 0.150 42.220 42.059 0.019 0.000 1.088 209 L HN 0.133 nan 8.230 nan 0.000 0.479 210 K N -0.271 120.140 120.400 0.018 0.000 3.129 210 K HA -0.159 4.161 4.320 0.000 0.000 0.273 210 K C 0.408 177.022 176.600 0.024 0.000 1.123 210 K CA 0.788 57.087 56.287 0.020 0.000 0.800 210 K CB -2.276 30.237 32.500 0.022 0.000 1.238 210 K HN 0.335 nan 8.250 nan 0.000 0.492 211 A N 0.900 123.731 122.820 0.018 0.000 2.577 211 A HA 0.044 4.364 4.320 0.000 0.000 0.233 211 A C 1.719 179.315 177.584 0.019 0.000 1.076 211 A CA 0.982 53.028 52.037 0.015 0.000 0.767 211 A CB 0.281 19.281 19.000 0.000 0.000 1.017 211 A HN 0.378 nan 8.150 nan 0.000 0.511 212 E N 0.643 120.858 120.200 0.025 0.000 2.015 212 E HA -0.085 4.265 4.350 0.000 0.000 0.191 212 E C 0.170 176.770 176.600 -0.000 0.000 0.991 212 E CA 1.881 58.312 56.400 0.052 0.000 0.802 212 E CB -0.008 29.755 29.700 0.106 0.000 0.759 212 E HN 0.639 nan 8.360 nan 0.000 0.447 213 K N -0.502 119.847 120.400 -0.084 0.000 2.435 213 K HA 0.443 4.763 4.320 0.000 0.000 0.251 213 K C -1.385 175.134 176.600 -0.135 0.000 0.954 213 K CA -1.218 54.965 56.287 -0.172 0.000 0.820 213 K CB 2.177 34.433 32.500 -0.406 0.000 1.292 213 K HN 0.038 nan 8.250 nan 0.000 0.436 214 L N 2.097 123.248 121.223 -0.119 0.000 2.349 214 L HA 0.482 4.822 4.340 0.000 0.000 0.278 214 L C -1.297 175.532 176.870 -0.068 0.000 0.996 214 L CA -0.370 54.435 54.840 -0.058 0.000 0.825 214 L CB 1.312 43.364 42.059 -0.013 0.000 1.243 214 L HN 0.632 nan 8.230 nan 0.000 0.412 215 M N 7.090 126.665 119.600 -0.041 0.000 2.043 215 M HA 0.431 4.911 4.480 0.000 0.000 0.322 215 M C -1.193 175.140 176.300 0.055 0.000 0.962 215 M CA -0.341 54.958 55.300 -0.000 0.000 0.927 215 M CB 1.393 33.978 32.600 -0.024 0.000 1.466 215 M HN 0.447 nan 8.290 nan 0.000 0.412 216 L N 4.978 126.238 121.223 0.061 0.000 2.257 216 L HA 0.527 4.867 4.340 0.000 0.000 0.290 216 L C -0.438 176.468 176.870 0.059 0.000 1.044 216 L CA -0.604 54.269 54.840 0.055 0.000 0.810 216 L CB 0.728 42.812 42.059 0.041 0.000 1.193 216 L HN 0.608 nan 8.230 nan 0.000 0.425 217 L N 3.717 124.973 121.223 0.056 0.000 2.305 217 L HA 0.502 4.842 4.340 0.000 0.000 0.281 217 L C 0.593 177.466 176.870 0.005 0.000 1.085 217 L CA -0.124 54.743 54.840 0.044 0.000 0.813 217 L CB 1.388 43.480 42.059 0.055 0.000 1.157 217 L HN 0.701 nan 8.230 nan 0.000 0.436 218 T N -1.686 112.871 114.554 0.005 0.000 2.742 218 T HA 0.347 4.697 4.350 0.000 0.000 0.282 218 T C 0.307 174.998 174.700 -0.016 0.000 1.025 218 T CA -0.869 61.225 62.100 -0.010 0.000 1.020 218 T CB 1.664 70.533 68.868 0.001 0.000 1.317 218 T HN 0.445 nan 8.240 nan 0.000 0.538 219 N N 0.265 118.952 118.700 -0.022 0.000 2.235 219 N HA 0.260 5.000 4.740 0.000 0.000 0.209 219 N C 0.109 175.610 175.510 -0.014 0.000 1.122 219 N CA -0.059 52.978 53.050 -0.023 0.000 0.845 219 N CB 0.133 38.599 38.487 -0.034 0.000 1.004 219 N HN 0.697 nan 8.380 nan 0.000 0.499 220 I N -3.487 117.079 120.570 -0.007 0.000 2.707 220 I HA 0.560 4.730 4.170 0.000 0.000 0.309 220 I C 1.387 177.506 176.117 0.003 0.000 1.001 220 I CA -1.052 60.246 61.300 -0.003 0.000 1.129 220 I CB 1.297 39.298 38.000 0.001 0.000 1.308 220 I HN -0.311 nan 8.210 nan 0.000 0.466 221 A N 2.768 125.590 122.820 0.003 0.000 2.070 221 A HA 0.451 4.771 4.320 0.000 0.000 0.220 221 A C 1.288 178.877 177.584 0.007 0.000 1.159 221 A CA 1.390 53.429 52.037 0.005 0.000 0.656 221 A CB -1.119 17.884 19.000 0.003 0.000 0.800 221 A HN 1.565 nan 8.150 nan 0.000 0.453 222 G N -2.304 106.502 108.800 0.010 0.000 2.278 222 G HA2 0.307 4.267 3.960 0.000 0.000 0.265 222 G HA3 0.307 4.267 3.960 0.000 0.000 0.265 222 G C -1.182 173.728 174.900 0.017 0.000 1.329 222 G CA -0.272 44.836 45.100 0.013 0.000 1.017 222 G HN 0.834 nan 8.290 nan 0.000 0.472 223 L N 0.859 122.093 121.223 0.018 0.000 2.357 223 L HA 0.930 5.270 4.340 0.000 0.000 0.273 223 L C 0.386 177.270 176.870 0.023 0.000 1.080 223 L CA -0.400 54.456 54.840 0.026 0.000 0.803 223 L CB 0.892 42.965 42.059 0.025 0.000 1.174 223 L HN 0.733 nan 8.230 nan 0.000 0.443 224 M N 3.080 122.699 119.600 0.033 0.000 2.631 224 M HA 0.436 4.916 4.480 0.000 0.000 0.288 224 M C -1.034 175.290 176.300 0.040 0.000 1.260 224 M CA -0.901 54.417 55.300 0.030 0.000 0.842 224 M CB 2.182 34.799 32.600 0.028 0.000 1.743 224 M HN 0.654 nan 8.290 nan 0.000 0.461 225 D N 0.788 121.207 120.400 0.031 0.000 2.549 225 D HA 0.305 4.945 4.640 0.000 0.000 0.270 225 D C 0.202 176.527 176.300 0.042 0.000 1.181 225 D CA -0.541 53.478 54.000 0.032 0.000 1.070 225 D CB 0.822 41.632 40.800 0.018 0.000 1.154 225 D HN 0.701 nan 8.370 nan 0.000 0.602 226 K N -0.402 120.022 120.400 0.040 0.000 2.207 226 K HA -0.271 4.049 4.320 0.000 0.000 0.208 226 K C 1.669 178.290 176.600 0.035 0.000 1.046 226 K CA 1.624 57.938 56.287 0.045 0.000 0.929 226 K CB -0.397 32.122 32.500 0.031 0.000 0.720 226 K HN 0.426 nan 8.250 nan 0.000 0.463 227 Q N -0.428 119.388 119.800 0.025 0.000 2.280 227 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 227 Q C 0.690 176.700 176.000 0.017 0.000 0.903 227 Q CA 0.271 56.085 55.803 0.018 0.000 0.948 227 Q CB 0.801 29.547 28.738 0.013 0.000 1.058 227 Q HN 0.603 nan 8.270 nan 0.000 0.493 228 G N 0.295 109.108 108.800 0.021 0.000 2.179 228 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 228 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 228 G C 0.102 175.010 174.900 0.014 0.000 0.977 228 G CA -0.099 45.011 45.100 0.017 0.000 0.641 228 G HN 0.231 nan 8.290 nan 0.000 0.533 229 Q N 0.082 119.890 119.800 0.013 0.000 2.373 229 Q HA 0.498 4.838 4.340 0.000 0.000 0.255 229 Q C 0.691 176.697 176.000 0.010 0.000 0.980 229 Q CA -0.362 55.447 55.803 0.010 0.000 0.882 229 Q CB 1.406 30.149 28.738 0.008 0.000 1.249 229 Q HN 0.255 nan 8.270 nan 0.000 0.438 230 V N 2.850 122.768 119.914 0.006 0.000 2.530 230 V HA 0.034 4.155 4.120 0.000 0.000 0.282 230 V C 0.014 176.110 176.094 0.002 0.000 1.048 230 V CA -0.447 61.855 62.300 0.004 0.000 0.997 230 V CB 0.898 32.720 31.823 -0.000 0.000 0.987 230 V HN 0.518 nan 8.190 nan 0.000 0.477 231 L N 5.972 127.197 121.223 0.003 0.000 2.272 231 L HA 0.391 4.731 4.340 0.000 0.000 0.284 231 L C 0.931 177.798 176.870 -0.006 0.000 1.045 231 L CA 0.784 55.624 54.840 0.001 0.000 0.842 231 L CB 1.060 43.122 42.059 0.005 0.000 1.224 231 L HN 0.839 nan 8.230 nan 0.000 0.430 232 T N 1.629 116.176 114.554 -0.012 0.000 2.990 232 T HA 0.125 4.475 4.350 0.000 0.000 0.237 232 T C 0.991 175.676 174.700 -0.026 0.000 1.009 232 T CA 0.536 62.621 62.100 -0.025 0.000 1.195 232 T CB -0.287 68.561 68.868 -0.034 0.000 0.885 232 T HN 0.572 nan 8.240 nan 0.000 0.424 233 G N 2.437 111.225 108.800 -0.019 0.000 2.916 233 G HA2 0.440 4.400 3.960 0.000 0.000 0.280 233 G HA3 0.440 4.400 3.960 0.000 0.000 0.280 233 G C -0.629 174.267 174.900 -0.007 0.000 0.758 233 G CA -0.190 44.902 45.100 -0.014 0.000 1.993 233 G HN 0.221 nan 8.290 nan 0.000 0.564 234 L N 2.327 123.548 121.223 -0.003 0.000 2.325 234 L HA 0.684 5.024 4.340 0.000 0.000 0.278 234 L C 0.475 177.351 176.870 0.010 0.000 1.023 234 L CA -0.432 54.410 54.840 0.003 0.000 0.811 234 L CB 2.088 44.149 42.059 0.004 0.000 1.249 234 L HN 0.340 nan 8.230 nan 0.000 0.431 235 S N 0.597 116.302 115.700 0.008 0.000 2.664 235 S HA 0.453 4.923 4.470 0.000 0.000 0.304 235 S C 1.054 175.661 174.600 0.011 0.000 1.099 235 S CA 0.025 58.232 58.200 0.011 0.000 1.003 235 S CB 1.227 64.431 63.200 0.006 0.000 1.092 235 S HN 0.726 nan 8.310 nan 0.000 0.525 236 T N 1.366 115.928 114.554 0.013 0.000 2.624 236 T HA -0.211 4.139 4.350 0.000 0.000 0.266 236 T C 1.360 176.064 174.700 0.007 0.000 1.050 236 T CA 1.984 64.091 62.100 0.012 0.000 1.163 236 T CB -0.703 68.172 68.868 0.012 0.000 0.861 236 T HN 0.732 nan 8.240 nan 0.000 0.443 237 E N 1.435 121.638 120.200 0.004 0.000 2.107 237 E HA -0.062 4.288 4.350 0.000 0.000 0.191 237 E C 2.475 179.075 176.600 -0.001 0.000 0.982 237 E CA 0.782 57.183 56.400 0.001 0.000 0.809 237 E CB -0.403 29.297 29.700 0.000 0.000 0.756 237 E HN 0.665 nan 8.360 nan 0.000 0.459 238 Q N 0.613 120.413 119.800 -0.000 0.000 2.030 238 Q HA -0.111 4.230 4.340 0.000 0.000 0.204 238 Q C 2.416 178.414 176.000 -0.003 0.000 0.986 238 Q CA 1.390 57.191 55.803 -0.002 0.000 0.843 238 Q CB -0.264 28.473 28.738 -0.001 0.000 0.904 238 Q HN 0.077 nan 8.270 nan 0.000 0.420 239 V N 1.664 121.579 119.914 0.001 0.000 2.392 239 V HA -0.308 3.813 4.120 0.000 0.000 0.249 239 V C 1.705 177.797 176.094 -0.004 0.000 1.059 239 V CA 1.953 64.253 62.300 0.000 0.000 1.051 239 V CB -0.609 31.218 31.823 0.007 0.000 0.658 239 V HN 0.418 nan 8.190 nan 0.000 0.455 240 N N -0.105 118.593 118.700 -0.003 0.000 2.106 240 N HA -0.224 4.516 4.740 0.000 0.000 0.188 240 N C 1.799 177.302 175.510 -0.011 0.000 1.029 240 N CA 1.501 54.548 53.050 -0.006 0.000 0.848 240 N CB -0.063 38.422 38.487 -0.004 0.000 1.007 240 N HN 0.766 nan 8.380 nan 0.000 0.423 241 E N 1.093 121.287 120.200 -0.010 0.000 2.072 241 E HA -0.151 4.199 4.350 0.000 0.000 0.191 241 E C 1.775 178.363 176.600 -0.020 0.000 0.985 241 E CA 0.744 57.136 56.400 -0.014 0.000 0.801 241 E CB -0.401 29.292 29.700 -0.011 0.000 0.750 241 E HN 0.100 nan 8.360 nan 0.000 0.452 242 L N 0.907 122.119 121.223 -0.018 0.000 2.351 242 L HA -0.089 4.251 4.340 0.000 0.000 0.220 242 L C 1.865 178.713 176.870 -0.036 0.000 1.127 242 L CA 1.476 56.302 54.840 -0.023 0.000 0.786 242 L CB -0.473 41.577 42.059 -0.015 0.000 0.914 242 L HN 0.378 nan 8.230 nan 0.000 0.443 243 I N -2.192 118.358 120.570 -0.033 0.000 2.810 243 I HA -0.039 4.131 4.170 0.000 0.000 0.262 243 I C 2.457 178.545 176.117 -0.049 0.000 1.131 243 I CA 0.806 62.080 61.300 -0.044 0.000 1.453 243 I CB -0.788 37.195 38.000 -0.028 0.000 1.161 243 I HN 0.119 nan 8.210 nan 0.000 0.444 244 A N 2.328 125.126 122.820 -0.036 0.000 1.873 244 A HA -0.311 4.009 4.320 0.000 0.000 0.218 244 A C 1.922 179.480 177.584 -0.044 0.000 1.193 244 A CA 2.679 54.696 52.037 -0.034 0.000 0.629 244 A CB -0.934 18.051 19.000 -0.024 0.000 0.826 244 A HN 0.604 nan 8.150 nan 0.000 0.447 245 D N -1.447 118.926 120.400 -0.045 0.000 2.219 245 D HA 0.215 4.855 4.640 0.000 0.000 0.205 245 D C 1.103 177.354 176.300 -0.082 0.000 0.970 245 D CA 1.225 55.194 54.000 -0.052 0.000 0.851 245 D CB -0.806 39.969 40.800 -0.042 0.000 0.943 245 D HN 1.260 nan 8.370 nan 0.000 0.488 246 G N -1.051 107.687 108.800 -0.103 0.000 2.643 246 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 246 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 246 G C 0.480 175.233 174.900 -0.246 0.000 1.120 246 G CA 0.320 45.315 45.100 -0.175 0.000 1.165 246 G HN 0.343 nan 8.290 nan 0.000 0.540 247 T N 0.155 114.601 114.554 -0.180 0.000 3.010 247 T HA 0.328 4.678 4.350 0.000 0.000 0.257 247 T C 1.196 175.821 174.700 -0.126 0.000 1.020 247 T CA 0.240 62.252 62.100 -0.146 0.000 0.938 247 T CB 0.042 68.880 68.868 -0.051 0.000 1.049 247 T HN 0.478 nan 8.240 nan 0.000 0.522 248 I N 2.464 122.951 120.570 -0.138 0.000 2.337 248 I HA 0.323 4.493 4.170 0.000 0.000 0.285 248 I C -0.885 175.192 176.117 -0.067 0.000 1.041 248 I CA -0.833 60.440 61.300 -0.046 0.000 1.199 248 I CB 0.653 38.639 38.000 -0.022 0.000 1.370 248 I HN 0.120 nan 8.210 nan 0.000 0.470 249 Y N 3.820 124.121 120.300 0.001 0.000 2.304 249 Y HA 0.268 4.818 4.550 0.000 0.000 0.327 249 Y C 1.748 177.649 175.900 0.002 0.000 1.209 249 Y CA 0.491 58.592 58.100 0.001 0.000 1.299 249 Y CB 1.026 39.486 38.460 -0.001 0.000 1.249 249 Y HN 0.730 nan 8.280 nan 0.000 0.519 250 G N 2.057 110.969 108.800 0.187 0.000 3.051 250 G HA2 -0.448 3.513 3.960 0.000 0.000 0.266 250 G HA3 -0.448 3.513 3.960 0.000 0.000 0.266 250 G C 1.836 176.783 174.900 0.077 0.000 1.060 250 G CA 1.529 46.692 45.100 0.105 0.000 0.757 250 G HN 1.031 nan 8.290 nan 0.000 0.926 251 G N 0.081 108.921 108.800 0.067 0.000 2.547 251 G HA2 -0.283 3.678 3.960 0.000 0.000 0.221 251 G HA3 -0.283 3.678 3.960 0.000 0.000 0.221 251 G C 1.841 176.765 174.900 0.041 0.000 1.140 251 G CA 2.119 47.244 45.100 0.041 0.000 0.760 251 G HN 0.599 nan 8.290 nan 0.000 0.583 252 M N -0.171 119.464 119.600 0.058 0.000 2.419 252 M HA 0.317 4.797 4.480 0.000 0.000 0.264 252 M C 2.117 178.442 176.300 0.042 0.000 1.082 252 M CA 0.808 56.138 55.300 0.050 0.000 1.119 252 M CB -0.266 32.374 32.600 0.066 0.000 1.398 252 M HN 0.210 nan 8.290 nan 0.000 0.453 253 L N 0.398 121.647 121.223 0.045 0.000 1.970 253 L HA -0.140 4.200 4.340 0.000 0.000 0.212 253 L C -0.765 176.120 176.870 0.024 0.000 1.071 253 L CA 2.011 56.869 54.840 0.030 0.000 0.751 253 L CB -1.480 40.596 42.059 0.029 0.000 0.889 253 L HN 0.190 nan 8.230 nan 0.000 0.432 254 P HA -0.224 nan 4.420 nan 0.000 0.216 254 P C 1.159 178.470 177.300 0.019 0.000 1.154 254 P CA 1.590 64.702 63.100 0.020 0.000 0.865 254 P CB -0.082 31.631 31.700 0.022 0.000 0.789 255 K N -1.173 119.239 120.400 0.021 0.000 2.097 255 K HA -0.088 4.232 4.320 0.000 0.000 0.205 255 K C 2.036 178.650 176.600 0.022 0.000 1.050 255 K CA 1.129 57.429 56.287 0.021 0.000 0.938 255 K CB -0.652 31.861 32.500 0.022 0.000 0.718 255 K HN 0.176 nan 8.250 nan 0.000 0.442 256 I N 0.737 121.321 120.570 0.023 0.000 2.716 256 I HA -0.121 4.049 4.170 0.000 0.000 0.259 256 I C 2.369 178.497 176.117 0.018 0.000 1.172 256 I CA 0.662 61.975 61.300 0.022 0.000 1.478 256 I CB 0.031 38.044 38.000 0.021 0.000 1.104 256 I HN -0.003 nan 8.210 nan 0.000 0.439 257 R N -0.616 119.893 120.500 0.015 0.000 2.189 257 R HA -0.155 4.185 4.340 0.000 0.000 0.218 257 R C 2.369 178.676 176.300 0.011 0.000 1.074 257 R CA 1.269 57.375 56.100 0.011 0.000 0.991 257 R CB -0.389 29.916 30.300 0.009 0.000 0.883 257 R HN 0.527 nan 8.270 nan 0.000 0.457 258 C N -0.359 118.949 119.300 0.013 0.000 2.544 258 C HA 0.212 4.673 4.460 0.000 0.000 0.280 258 C C 2.769 177.769 174.990 0.016 0.000 1.295 258 C CA 0.842 59.868 59.018 0.012 0.000 1.702 258 C CB -0.644 27.103 27.740 0.013 0.000 2.090 258 C HN 0.567 nan 8.230 nan 0.000 0.493 259 A N 0.304 123.137 122.820 0.021 0.000 2.019 259 A HA -0.064 4.256 4.320 0.000 0.000 0.219 259 A C 2.026 179.625 177.584 0.025 0.000 1.164 259 A CA 1.772 53.826 52.037 0.027 0.000 0.644 259 A CB -0.706 18.316 19.000 0.035 0.000 0.805 259 A HN 0.685 nan 8.150 nan 0.000 0.449 260 L N 0.348 121.583 121.223 0.020 0.000 1.948 260 L HA -0.174 4.167 4.340 0.000 0.000 0.212 260 L C 2.268 179.147 176.870 0.015 0.000 1.074 260 L CA 2.557 57.407 54.840 0.017 0.000 0.753 260 L CB -0.753 41.313 42.059 0.012 0.000 0.888 260 L HN 0.528 nan 8.230 nan 0.000 0.432 261 E N -0.326 119.881 120.200 0.012 0.000 2.273 261 E HA -0.260 4.090 4.350 0.000 0.000 0.198 261 E C 2.009 178.616 176.600 0.011 0.000 1.002 261 E CA 0.951 57.357 56.400 0.009 0.000 0.828 261 E CB -0.363 29.340 29.700 0.006 0.000 0.747 261 E HN 0.676 nan 8.360 nan 0.000 0.491 262 A N 0.985 123.814 122.820 0.015 0.000 1.898 262 A HA -0.099 4.221 4.320 0.000 0.000 0.216 262 A C 2.494 180.090 177.584 0.019 0.000 1.181 262 A CA 0.968 53.014 52.037 0.016 0.000 0.620 262 A CB -0.439 18.572 19.000 0.018 0.000 0.819 262 A HN 0.128 nan 8.150 nan 0.000 0.442 263 V N -0.214 119.714 119.914 0.023 0.000 2.453 263 V HA -0.232 3.888 4.120 0.000 0.000 0.247 263 V C 2.626 178.733 176.094 0.021 0.000 1.048 263 V CA 1.960 64.276 62.300 0.026 0.000 1.049 263 V CB -0.679 31.162 31.823 0.030 0.000 0.672 263 V HN 0.615 nan 8.190 nan 0.000 0.457 264 Q N 0.080 119.890 119.800 0.017 0.000 2.084 264 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 264 Q C 2.171 178.179 176.000 0.013 0.000 0.978 264 Q CA 1.749 57.560 55.803 0.013 0.000 0.844 264 Q CB -0.370 28.374 28.738 0.010 0.000 0.898 264 Q HN 0.684 nan 8.270 nan 0.000 0.426 265 G N -1.539 107.268 108.800 0.012 0.000 2.848 265 G HA2 0.129 4.089 3.960 0.000 0.000 0.208 265 G HA3 0.129 4.089 3.960 0.000 0.000 0.208 265 G C 0.796 175.704 174.900 0.014 0.000 1.152 265 G CA 0.666 45.773 45.100 0.011 0.000 0.789 265 G HN 0.547 nan 8.290 nan 0.000 0.531 266 G N -1.451 107.359 108.800 0.017 0.000 2.624 266 G HA2 -0.176 3.784 3.960 0.000 0.000 0.190 266 G HA3 -0.176 3.784 3.960 0.000 0.000 0.190 266 G C 0.225 175.140 174.900 0.024 0.000 1.008 266 G CA -0.069 45.043 45.100 0.020 0.000 0.731 266 G HN 0.580 nan 8.290 nan 0.000 0.478 267 V N 2.643 122.570 119.914 0.023 0.000 2.715 267 V HA 0.422 4.542 4.120 0.000 0.000 0.299 267 V C 1.889 178.004 176.094 0.036 0.000 1.054 267 V CA 1.206 63.522 62.300 0.025 0.000 1.077 267 V CB 1.189 33.023 31.823 0.018 0.000 0.972 267 V HN 0.661 nan 8.190 nan 0.000 0.484 268 T N -1.155 113.427 114.554 0.046 0.000 3.040 268 T HA 0.079 4.430 4.350 0.000 0.000 0.252 268 T C 0.649 175.398 174.700 0.082 0.000 1.064 268 T CA 0.540 62.678 62.100 0.062 0.000 1.110 268 T CB 0.180 69.091 68.868 0.071 0.000 0.921 268 T HN 0.812 nan 8.240 nan 0.000 0.480 269 S N 0.735 116.487 115.700 0.085 0.000 2.721 269 S HA 0.761 5.231 4.470 0.000 0.000 0.264 269 S C -0.619 174.054 174.600 0.121 0.000 1.161 269 S CA -0.858 57.428 58.200 0.144 0.000 1.113 269 S CB 1.100 64.437 63.200 0.228 0.000 1.079 269 S HN 0.620 nan 8.310 nan 0.000 0.479 270 A N 3.518 126.431 122.820 0.154 0.000 2.260 270 A HA 0.613 4.933 4.320 0.000 0.000 0.308 270 A C -0.221 177.535 177.584 0.287 0.000 1.254 270 A CA -0.629 51.486 52.037 0.129 0.000 0.874 270 A CB 0.124 19.170 19.000 0.076 0.000 1.153 270 A HN 0.956 nan 8.150 nan 0.000 0.527 271 H N 2.411 121.487 119.070 0.010 0.000 2.504 271 H HA 0.366 4.922 4.556 0.000 0.000 0.322 271 H C -0.776 174.561 175.328 0.015 0.000 1.055 271 H CA -0.603 55.451 56.048 0.010 0.000 1.231 271 H CB 1.502 31.264 29.762 0.001 0.000 1.417 271 H HN 0.542 nan 8.280 nan 0.000 0.472 272 I N 5.535 126.181 120.570 0.125 0.000 2.312 272 I HA 0.166 4.336 4.170 0.000 0.000 0.291 272 I C -0.159 175.997 176.117 0.065 0.000 1.031 272 I CA -0.025 61.321 61.300 0.076 0.000 1.293 272 I CB 0.423 38.453 38.000 0.049 0.000 1.403 272 I HN 0.415 nan 8.210 nan 0.000 0.484 273 I N 5.247 125.858 120.570 0.068 0.000 2.797 273 I HA 0.253 4.423 4.170 0.000 0.000 0.307 273 I C -0.086 176.055 176.117 0.040 0.000 1.033 273 I CA -0.781 60.553 61.300 0.057 0.000 1.071 273 I CB 2.000 40.049 38.000 0.082 0.000 1.255 273 I HN 0.423 nan 8.210 nan 0.000 0.445 274 D N 3.214 123.633 120.400 0.032 0.000 2.441 274 D HA 0.156 4.796 4.640 0.000 0.000 0.221 274 D C 0.873 177.192 176.300 0.031 0.000 1.156 274 D CA -0.057 53.956 54.000 0.022 0.000 0.896 274 D CB 1.428 42.237 40.800 0.015 0.000 1.028 274 D HN 0.755 nan 8.370 nan 0.000 0.509 275 G N 3.273 112.091 108.800 0.029 0.000 2.848 275 G HA2 -0.145 3.815 3.960 0.000 0.000 0.208 275 G HA3 -0.145 3.815 3.960 0.000 0.000 0.208 275 G C 1.487 176.407 174.900 0.033 0.000 1.152 275 G CA -0.079 45.047 45.100 0.043 0.000 0.789 275 G HN 0.419 nan 8.290 nan 0.000 0.531 276 R N -0.576 119.934 120.500 0.016 0.000 2.236 276 R HA 0.081 4.421 4.340 0.000 0.000 0.208 276 R C 0.264 176.575 176.300 0.019 0.000 1.036 276 R CA -0.025 56.082 56.100 0.011 0.000 1.001 276 R CB 0.146 30.446 30.300 0.000 0.000 0.896 276 R HN 0.212 nan 8.270 nan 0.000 0.464 277 V N 3.373 123.301 119.914 0.024 0.000 2.455 277 V HA 0.142 4.262 4.120 0.000 0.000 0.273 277 V C -2.071 174.040 176.094 0.028 0.000 1.045 277 V CA -1.843 60.471 62.300 0.022 0.000 0.976 277 V CB 1.045 32.880 31.823 0.020 0.000 0.993 277 V HN -0.004 nan 8.190 nan 0.000 0.475 278 P HA 0.001 nan 4.420 nan 0.000 0.264 278 P C 0.214 177.519 177.300 0.008 0.000 1.179 278 P CA 0.387 63.498 63.100 0.019 0.000 0.763 278 P CB 0.007 31.713 31.700 0.010 0.000 0.806 279 N N 0.704 119.404 118.700 0.000 0.000 2.699 279 N HA -0.251 4.489 4.740 0.000 0.000 0.256 279 N C 0.818 176.313 175.510 -0.025 0.000 0.993 279 N CA 0.736 53.764 53.050 -0.037 0.000 0.759 279 N CB -1.364 37.079 38.487 -0.073 0.000 0.906 279 N HN 0.457 nan 8.380 nan 0.000 0.541 280 A N -0.359 122.471 122.820 0.017 0.000 1.897 280 A HA -0.041 4.279 4.320 0.000 0.000 0.215 280 A C 2.136 179.730 177.584 0.018 0.000 1.181 280 A CA 1.531 53.585 52.037 0.028 0.000 0.620 280 A CB -0.287 18.748 19.000 0.058 0.000 0.821 280 A HN 0.291 nan 8.150 nan 0.000 0.443 281 V N -0.011 119.913 119.914 0.016 0.000 2.287 281 V HA -0.279 3.841 4.120 0.000 0.000 0.248 281 V C 2.461 178.509 176.094 -0.077 0.000 1.053 281 V CA 1.827 64.113 62.300 -0.022 0.000 1.027 281 V CB -1.219 30.562 31.823 -0.070 0.000 0.646 281 V HN 0.512 nan 8.190 nan 0.000 0.447 282 L N -0.700 120.443 121.223 -0.133 0.000 2.042 282 L HA -0.165 4.175 4.340 0.000 0.000 0.210 282 L C 2.526 179.351 176.870 -0.074 0.000 1.076 282 L CA 1.755 56.472 54.840 -0.205 0.000 0.749 282 L CB -0.397 41.474 42.059 -0.314 0.000 0.893 282 L HN 0.342 nan 8.230 nan 0.000 0.432 283 L N -0.797 120.403 121.223 -0.039 0.000 2.217 283 L HA -0.161 4.179 4.340 0.000 0.000 0.211 283 L C 2.281 179.151 176.870 0.001 0.000 1.107 283 L CA 0.578 55.417 54.840 -0.002 0.000 0.783 283 L CB -0.216 41.843 42.059 -0.000 0.000 0.919 283 L HN 0.179 nan 8.230 nan 0.000 0.442 284 E N 0.005 120.214 120.200 0.014 0.000 2.427 284 E HA -0.064 4.286 4.350 0.000 0.000 0.196 284 E C 1.724 178.357 176.600 0.055 0.000 1.028 284 E CA 0.743 57.174 56.400 0.051 0.000 0.864 284 E CB 0.267 30.039 29.700 0.120 0.000 0.813 284 E HN 0.432 nan 8.360 nan 0.000 0.514 285 I N -1.648 118.931 120.570 0.016 0.000 3.523 285 I HA 0.002 4.172 4.170 0.000 0.000 0.244 285 I C 0.802 176.940 176.117 0.034 0.000 1.110 285 I CA -0.162 61.156 61.300 0.029 0.000 1.517 285 I CB -0.064 37.932 38.000 -0.006 0.000 1.505 285 I HN -0.043 nan 8.210 nan 0.000 0.460 286 F N 1.672 121.520 119.950 -0.170 0.000 2.549 286 F HA -0.093 4.434 4.527 0.000 0.000 0.295 286 F C 0.395 175.835 175.800 -0.599 0.000 1.124 286 F CA 1.071 58.938 58.000 -0.222 0.000 1.482 286 F CB -0.404 38.554 39.000 -0.071 0.000 1.108 286 F HN -0.031 nan 8.300 nan 0.000 0.602 287 T N -0.775 113.453 114.554 -0.545 0.000 3.842 287 T HA 0.013 4.364 4.350 0.000 0.000 0.336 287 T C -1.264 173.224 174.700 -0.352 0.000 0.900 287 T CA -0.903 60.863 62.100 -0.556 0.000 1.022 287 T CB 0.797 69.588 68.868 -0.128 0.000 1.068 287 T HN -0.113 nan 8.240 nan 0.000 0.464 288 D N 2.262 122.447 120.400 -0.358 0.000 2.441 288 D HA 0.369 5.009 4.640 0.000 0.000 0.243 288 D C 0.714 177.037 176.300 0.037 0.000 1.257 288 D CA 0.542 54.550 54.000 0.013 0.000 1.027 288 D CB 0.385 41.324 40.800 0.231 0.000 1.084 288 D HN 0.289 nan 8.370 nan 0.000 0.514 289 S N 1.904 117.603 115.700 -0.002 0.000 3.393 289 S HA 0.449 4.919 4.470 0.000 0.000 0.209 289 S C 0.989 175.571 174.600 -0.031 0.000 0.897 289 S CA 0.298 58.496 58.200 -0.003 0.000 0.825 289 S CB 0.121 63.314 63.200 -0.012 0.000 0.898 289 S HN 0.747 nan 8.310 nan 0.000 0.615 290 G N 2.010 110.771 108.800 -0.065 0.000 2.325 290 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 290 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 290 G C -0.113 174.716 174.900 -0.118 0.000 1.108 290 G CA -0.067 44.934 45.100 -0.165 0.000 0.881 290 G HN 1.168 nan 8.290 nan 0.000 0.494 291 V N -1.022 118.855 119.914 -0.062 0.000 2.397 291 V HA 0.787 4.907 4.120 0.000 0.000 0.262 291 V C 1.143 177.217 176.094 -0.034 0.000 1.047 291 V CA 0.739 63.017 62.300 -0.036 0.000 1.003 291 V CB 0.366 32.181 31.823 -0.014 0.000 1.037 291 V HN 2.062 nan 8.190 nan 0.000 0.480 292 G N 4.057 112.835 108.800 -0.038 0.000 2.470 292 G HA2 0.296 4.256 3.960 0.000 0.000 0.145 292 G HA3 0.296 4.256 3.960 0.000 0.000 0.145 292 G C -0.487 174.394 174.900 -0.032 0.000 1.223 292 G CA -0.055 45.031 45.100 -0.023 0.000 1.058 292 G HN 0.773 nan 8.290 nan 0.000 0.469 293 T N 1.136 115.674 114.554 -0.027 0.000 2.890 293 T HA 0.572 4.922 4.350 0.000 0.000 0.295 293 T C -1.195 173.488 174.700 -0.028 0.000 0.993 293 T CA -0.128 61.960 62.100 -0.019 0.000 0.979 293 T CB 1.416 70.288 68.868 0.007 0.000 0.967 293 T HN 1.386 nan 8.240 nan 0.000 0.441 294 L N 4.576 125.767 121.223 -0.054 0.000 2.372 294 L HA 0.734 5.074 4.340 0.000 0.000 0.273 294 L C -1.312 175.565 176.870 0.013 0.000 0.989 294 L CA -0.512 54.298 54.840 -0.050 0.000 0.841 294 L CB 0.503 42.412 42.059 -0.250 0.000 1.225 294 L HN 0.545 nan 8.230 nan 0.000 0.414 295 I N 4.534 125.138 120.570 0.057 0.000 2.499 295 I HA 0.826 4.996 4.170 0.000 0.000 0.296 295 I C 0.377 176.536 176.117 0.069 0.000 0.992 295 I CA 0.554 61.884 61.300 0.051 0.000 1.297 295 I CB 1.623 39.651 38.000 0.047 0.000 1.410 295 I HN 1.003 nan 8.210 nan 0.000 0.507 296 S N 2.658 118.389 115.700 0.051 0.000 2.692 296 S HA 0.222 4.692 4.470 0.000 0.000 0.266 296 S C -0.880 173.742 174.600 0.038 0.000 1.012 296 S CA -1.069 57.164 58.200 0.055 0.000 0.903 296 S CB 0.464 63.712 63.200 0.080 0.000 1.164 296 S HN 0.631 nan 8.310 nan 0.000 0.472 297 N N -0.696 118.027 118.700 0.037 0.000 2.351 297 N HA 0.300 5.040 4.740 0.000 0.000 0.254 297 N C -0.652 174.874 175.510 0.027 0.000 1.241 297 N CA -0.446 52.619 53.050 0.025 0.000 0.883 297 N CB 0.602 39.103 38.487 0.023 0.000 1.202 297 N HN 0.346 nan 8.380 nan 0.000 0.512 298 R N 2.393 122.915 120.500 0.037 0.000 2.210 298 R HA 0.103 4.443 4.340 0.000 0.000 0.338 298 R C -0.404 175.907 176.300 0.019 0.000 1.062 298 R CA -0.595 55.530 56.100 0.041 0.000 0.902 298 R CB 0.131 30.473 30.300 0.069 0.000 1.050 298 R HN 0.154 nan 8.270 nan 0.000 0.461 299 K N 2.717 123.121 120.400 0.007 0.000 2.504 299 K HA -0.104 4.216 4.320 0.000 0.000 0.278 299 K C 0.458 177.036 176.600 -0.036 0.000 1.025 299 K CA 0.235 56.502 56.287 -0.033 0.000 1.093 299 K CB 0.792 33.297 32.500 0.008 0.000 0.873 299 K HN 0.501 nan 8.250 nan 0.000 0.483 300 R N 1.726 122.152 120.500 -0.125 0.000 2.009 300 R HA 0.023 4.363 4.340 0.000 0.000 0.213 300 R C -0.056 176.228 176.300 -0.028 0.000 1.297 300 R CA 0.704 56.756 56.100 -0.080 0.000 1.008 300 R CB 0.096 30.349 30.300 -0.078 0.000 0.852 300 R HN 0.895 nan 8.270 nan 0.000 0.475 301 H N 0.000 119.077 119.070 0.011 0.000 2.539 301 H HA 0.000 4.556 4.556 0.000 0.000 0.296 301 H CA 0.000 56.052 56.048 0.007 0.000 1.023 301 H CB 0.000 29.764 29.762 0.003 0.000 1.292 301 H HN 0.000 nan 8.280 nan 0.000 0.496