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 2ep5_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKIKVSLLG STGMVGQKMV KMLAKHPYLE LVKVSASPSK IGKKYKDAVK DATA SEQUENCE WIEQGDIPEE VQDLPIVSTN YEDHKDVDVV LSALPNELAE SIELELVKNG DATA SEQUENCE KIVVSNASPF RMDPDVPLIN PEINWEHLEL LKFQKERKGW KGILVKNPNC DATA SEQUENCE TAAIMSMPIK PLIEIATKSK IIITTLQAVS GAGYNGISFM AIEGNIIPYI DATA SEQUENCE KGEEDKIAKE LTKLNGKLEN NQIIPANLDS TVTSIRVPTR VGHMGVINIV DATA SEQUENCE TNERINIEEI KKTLKNFKSL PQQKNLPTAP KQPIIVRDEE DRPQPIIDVN DATA SEQUENCE AESGMAVTVG RIRHENNVLR LVVLGDNLVR GAAGITILTV EVMKELGYI 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 0.000 177.608 177.584 0.039 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 D N 1.590 122.001 120.400 0.019 0.000 2.348 3 D HA 0.320 4.957 4.640 -0.004 0.000 0.253 3 D C 0.043 176.394 176.300 0.085 0.000 1.161 3 D CA 0.415 54.434 54.000 0.032 0.000 0.876 3 D CB 1.163 41.967 40.800 0.006 0.000 1.160 3 D HN 0.078 nan 8.370 nan 0.000 0.459 4 K N 1.737 122.188 120.400 0.084 0.000 2.276 4 K HA 0.350 4.668 4.320 -0.004 0.000 0.283 4 K C -0.017 176.639 176.600 0.093 0.000 1.044 4 K CA -0.234 56.118 56.287 0.108 0.000 0.944 4 K CB 0.653 33.194 32.500 0.068 0.000 1.012 4 K HN 0.334 nan 8.250 nan 0.000 0.472 5 I N 3.861 124.504 120.570 0.122 0.000 2.321 5 I HA 0.165 4.332 4.170 -0.004 0.000 0.291 5 I C 0.186 176.323 176.117 0.033 0.000 0.998 5 I CA -0.705 60.646 61.300 0.085 0.000 1.227 5 I CB 1.098 39.174 38.000 0.127 0.000 1.368 5 I HN 0.275 nan 8.210 nan 0.000 0.466 6 K N 6.221 126.633 120.400 0.020 0.000 2.297 6 K HA 0.445 4.762 4.320 -0.004 0.000 0.286 6 K C -0.476 176.122 176.600 -0.004 0.000 1.053 6 K CA -0.345 55.943 56.287 0.002 0.000 0.940 6 K CB 1.451 33.953 32.500 0.002 0.000 1.019 6 K HN 0.499 nan 8.250 nan 0.000 0.475 7 V N -0.771 119.131 119.914 -0.020 0.000 3.074 7 V HA 0.711 4.828 4.120 -0.004 0.000 0.314 7 V C -0.450 175.644 176.094 -0.001 0.000 1.117 7 V CA -0.864 61.426 62.300 -0.017 0.000 1.014 7 V CB 1.924 33.715 31.823 -0.053 0.000 1.057 7 V HN 0.803 nan 8.190 nan 0.000 0.438 8 S N 2.274 117.992 115.700 0.030 0.000 2.600 8 S HA 0.890 5.358 4.470 -0.004 0.000 0.300 8 S C -1.110 173.508 174.600 0.030 0.000 1.087 8 S CA -0.756 57.488 58.200 0.074 0.000 0.965 8 S CB 1.787 65.153 63.200 0.276 0.000 1.089 8 S HN 1.496 nan 8.310 nan 0.000 0.496 9 L N 1.853 123.098 121.223 0.036 0.000 2.376 9 L HA 0.651 4.989 4.340 -0.004 0.000 0.275 9 L C -1.816 175.077 176.870 0.039 0.000 0.987 9 L CA -0.680 54.167 54.840 0.012 0.000 0.828 9 L CB 1.301 43.353 42.059 -0.012 0.000 1.249 9 L HN 0.750 nan 8.230 nan 0.000 0.409 10 L N 4.858 126.089 121.223 0.013 0.000 2.334 10 L HA 0.688 5.025 4.340 -0.004 0.000 0.277 10 L C 1.172 178.064 176.870 0.037 0.000 1.075 10 L CA 0.364 55.218 54.840 0.023 0.000 0.804 10 L CB 1.334 43.379 42.059 -0.022 0.000 1.174 10 L HN 0.804 nan 8.230 nan 0.000 0.438 11 G N 1.325 110.159 108.800 0.056 0.000 2.246 11 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.273 11 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.273 11 G C 0.827 175.777 174.900 0.083 0.000 1.055 11 G CA 0.608 45.744 45.100 0.061 0.000 0.851 11 G HN 0.844 nan 8.290 nan 0.000 0.500 12 S N -1.895 113.879 115.700 0.123 0.000 2.607 12 S HA 0.081 4.548 4.470 -0.004 0.000 0.224 12 S C 1.787 176.563 174.600 0.293 0.000 0.969 12 S CA 1.583 59.894 58.200 0.184 0.000 0.927 12 S CB 0.120 63.431 63.200 0.185 0.000 0.772 12 S HN 0.440 nan 8.310 nan 0.000 0.533 13 T N 1.176 115.848 114.554 0.196 0.000 3.037 13 T HA 0.321 4.668 4.350 -0.004 0.000 0.251 13 T C 1.114 175.852 174.700 0.063 0.000 1.079 13 T CA 0.439 62.620 62.100 0.135 0.000 1.067 13 T CB -0.041 68.864 68.868 0.062 0.000 0.948 13 T HN 0.593 nan 8.240 nan 0.000 0.496 14 G N 0.354 109.188 108.800 0.056 0.000 2.621 14 G HA2 0.396 4.354 3.960 -0.004 0.000 0.271 14 G HA3 0.396 4.354 3.960 -0.004 0.000 0.271 14 G C 0.961 175.861 174.900 -0.001 0.000 1.236 14 G CA -0.549 44.567 45.100 0.026 0.000 0.958 14 G HN 0.158 nan 8.290 nan 0.000 0.512 15 M N -0.668 118.928 119.600 -0.007 0.000 2.080 15 M HA -0.139 4.339 4.480 -0.004 0.000 0.260 15 M C 2.721 178.998 176.300 -0.037 0.000 1.068 15 M CA 1.227 56.505 55.300 -0.037 0.000 1.109 15 M CB -0.496 32.114 32.600 0.016 0.000 1.342 15 M HN 0.296 nan 8.290 nan 0.000 0.405 16 V N 0.196 120.104 119.914 -0.009 0.000 2.343 16 V HA -0.209 3.908 4.120 -0.004 0.000 0.247 16 V C 2.557 178.653 176.094 0.004 0.000 1.051 16 V CA 2.192 64.488 62.300 -0.008 0.000 1.036 16 V CB -1.608 30.216 31.823 0.002 0.000 0.654 16 V HN 0.652 nan 8.190 nan 0.000 0.451 17 G N -1.015 107.800 108.800 0.025 0.000 2.421 17 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.216 17 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.216 17 G C 1.476 176.426 174.900 0.084 0.000 1.171 17 G CA 0.789 45.924 45.100 0.059 0.000 0.775 17 G HN 0.551 nan 8.290 nan 0.000 0.543 18 Q N -0.177 119.659 119.800 0.059 0.000 2.170 18 Q HA -0.049 4.288 4.340 -0.004 0.000 0.203 18 Q C 2.585 178.569 176.000 -0.027 0.000 0.976 18 Q CA 0.829 56.652 55.803 0.033 0.000 0.858 18 Q CB -0.096 28.453 28.738 -0.315 0.000 0.907 18 Q HN 0.225 nan 8.270 nan 0.000 0.433 19 K N 0.758 121.124 120.400 -0.056 0.000 2.026 19 K HA -0.058 4.259 4.320 -0.004 0.000 0.208 19 K C 1.970 178.581 176.600 0.018 0.000 1.048 19 K CA 1.302 57.568 56.287 -0.035 0.000 0.929 19 K CB -0.187 32.289 32.500 -0.040 0.000 0.713 19 K HN 0.282 nan 8.250 nan 0.000 0.439 20 M N 0.289 119.900 119.600 0.019 0.000 2.159 20 M HA -0.150 4.328 4.480 -0.004 0.000 0.263 20 M C 2.197 178.513 176.300 0.027 0.000 1.063 20 M CA 1.055 56.364 55.300 0.015 0.000 1.110 20 M CB -0.226 32.374 32.600 0.001 0.000 1.374 20 M HN -0.155 nan 8.290 nan 0.000 0.411 21 V N 0.546 120.497 119.914 0.061 0.000 2.358 21 V HA -0.267 3.851 4.120 -0.004 0.000 0.246 21 V C 2.329 178.491 176.094 0.113 0.000 1.047 21 V CA 1.808 64.141 62.300 0.055 0.000 1.035 21 V CB -0.639 31.242 31.823 0.098 0.000 0.658 21 V HN 0.465 nan 8.190 nan 0.000 0.452 22 K N -0.666 119.856 120.400 0.204 0.000 2.148 22 K HA -0.097 4.221 4.320 -0.004 0.000 0.204 22 K C 2.114 178.776 176.600 0.103 0.000 1.050 22 K CA 1.370 57.781 56.287 0.206 0.000 0.942 22 K CB -0.072 32.563 32.500 0.226 0.000 0.724 22 K HN 0.386 nan 8.250 nan 0.000 0.446 23 M N 0.165 119.807 119.600 0.071 0.000 2.287 23 M HA -0.046 4.431 4.480 -0.004 0.000 0.266 23 M C 1.869 178.206 176.300 0.061 0.000 1.079 23 M CA 1.056 56.389 55.300 0.055 0.000 1.146 23 M CB 0.086 32.711 32.600 0.042 0.000 1.374 23 M HN 0.105 nan 8.290 nan 0.000 0.435 24 L N -0.311 120.932 121.223 0.033 0.000 2.240 24 L HA -0.032 4.305 4.340 -0.004 0.000 0.211 24 L C 2.771 179.654 176.870 0.022 0.000 1.106 24 L CA 0.520 55.366 54.840 0.010 0.000 0.793 24 L CB -0.750 41.277 42.059 -0.052 0.000 0.927 24 L HN 0.263 nan 8.230 nan 0.000 0.446 25 A N 1.351 124.180 122.820 0.015 0.000 1.948 25 A HA -0.231 4.087 4.320 -0.004 0.000 0.220 25 A C 2.062 179.655 177.584 0.015 0.000 1.177 25 A CA 2.134 54.173 52.037 0.003 0.000 0.636 25 A CB -0.367 18.637 19.000 0.007 0.000 0.815 25 A HN 0.573 nan 8.150 nan 0.000 0.449 26 K N -1.122 119.296 120.400 0.029 0.000 2.414 26 K HA 0.183 4.500 4.320 -0.004 0.000 0.204 26 K C 0.043 176.647 176.600 0.008 0.000 1.026 26 K CA -0.452 55.844 56.287 0.015 0.000 1.108 26 K CB -0.221 32.283 32.500 0.006 0.000 0.855 26 K HN 0.490 nan 8.250 nan 0.000 0.517 27 H N 2.328 121.362 119.070 -0.059 0.000 2.897 27 H HA 0.056 4.610 4.556 -0.004 0.000 0.347 27 H C -1.592 173.692 175.328 -0.074 0.000 1.068 27 H CA -0.692 55.295 56.048 -0.102 0.000 1.426 27 H CB 1.268 30.927 29.762 -0.171 0.000 1.410 27 H HN -0.074 nan 8.280 nan 0.000 0.597 28 P HA -0.135 nan 4.420 nan 0.000 0.217 28 P C -0.194 177.254 177.300 0.247 0.000 1.150 28 P CA 1.591 64.694 63.100 0.005 0.000 0.832 28 P CB 0.175 31.878 31.700 0.004 0.000 0.787 29 Y N -5.450 115.024 120.300 0.291 0.000 2.476 29 Y HA 0.447 4.995 4.550 -0.004 0.000 0.261 29 Y C 0.178 176.161 175.900 0.138 0.000 1.077 29 Y CA -0.850 57.362 58.100 0.187 0.000 1.240 29 Y CB -0.371 38.163 38.460 0.123 0.000 1.317 29 Y HN -0.318 nan 8.280 nan 0.000 0.540 30 L N 3.206 124.368 121.223 -0.103 0.000 2.278 30 L HA 0.309 4.646 4.340 -0.004 0.000 0.287 30 L C -0.117 176.683 176.870 -0.116 0.000 1.072 30 L CA -0.464 54.196 54.840 -0.301 0.000 0.819 30 L CB 0.844 42.386 42.059 -0.862 0.000 1.176 30 L HN 0.284 nan 8.230 nan 0.000 0.435 31 E N 3.708 123.878 120.200 -0.050 0.000 2.073 31 E HA 0.197 4.544 4.350 -0.004 0.000 0.269 31 E C -1.021 175.551 176.600 -0.046 0.000 0.917 31 E CA -0.983 55.400 56.400 -0.028 0.000 0.757 31 E CB 1.045 30.745 29.700 0.001 0.000 1.111 31 E HN 0.378 nan 8.360 nan 0.000 0.410 32 L N 6.456 127.644 121.223 -0.059 0.000 2.385 32 L HA 0.047 4.385 4.340 -0.004 0.000 0.281 32 L C 0.483 177.318 176.870 -0.059 0.000 1.106 32 L CA 0.452 55.252 54.840 -0.066 0.000 0.856 32 L CB 1.107 43.114 42.059 -0.086 0.000 1.186 32 L HN 0.533 nan 8.230 nan 0.000 0.453 33 V N 1.185 121.071 119.914 -0.048 0.000 3.635 33 V HA 0.435 4.553 4.120 -0.004 0.000 0.266 33 V C 0.565 176.628 176.094 -0.053 0.000 1.316 33 V CA 0.088 62.360 62.300 -0.047 0.000 1.060 33 V CB -0.522 31.279 31.823 -0.037 0.000 0.820 33 V HN 0.691 nan 8.190 nan 0.000 0.447 34 K N 0.909 121.282 120.400 -0.045 0.000 2.502 34 K HA 0.766 5.084 4.320 -0.004 0.000 0.257 34 K C -1.518 175.075 176.600 -0.012 0.000 0.938 34 K CA -0.505 55.756 56.287 -0.042 0.000 0.819 34 K CB 3.244 35.699 32.500 -0.075 0.000 1.333 34 K HN 0.199 nan 8.250 nan 0.000 0.434 35 V N -1.734 118.181 119.914 0.001 0.000 2.925 35 V HA 0.771 4.889 4.120 -0.004 0.000 0.311 35 V C -0.550 175.600 176.094 0.094 0.000 1.104 35 V CA -0.754 61.566 62.300 0.034 0.000 0.954 35 V CB 1.656 33.461 31.823 -0.030 0.000 1.022 35 V HN 0.883 nan 8.190 nan 0.000 0.427 36 S N 2.213 117.986 115.700 0.121 0.000 2.600 36 S HA 1.037 5.504 4.470 -0.004 0.000 0.300 36 S C -0.295 174.375 174.600 0.117 0.000 1.087 36 S CA 0.065 58.338 58.200 0.122 0.000 0.965 36 S CB 1.956 65.240 63.200 0.140 0.000 1.089 36 S HN 2.494 nan 8.310 nan 0.000 0.496 37 A N 1.418 124.296 122.820 0.096 0.000 2.791 37 A HA 0.850 5.167 4.320 -0.004 0.000 0.309 37 A C -0.005 177.613 177.584 0.058 0.000 1.200 37 A CA -0.282 51.804 52.037 0.082 0.000 0.635 37 A CB 0.105 19.156 19.000 0.085 0.000 1.393 37 A HN 1.967 nan 8.150 nan 0.000 0.557 38 S N 0.200 115.926 115.700 0.043 0.000 2.566 38 S HA 0.259 4.726 4.470 -0.004 0.000 0.280 38 S C -1.839 172.779 174.600 0.031 0.000 1.343 38 S CA 0.229 58.449 58.200 0.033 0.000 1.036 38 S CB 0.267 63.482 63.200 0.024 0.000 0.866 38 S HN 0.354 nan 8.310 nan 0.000 0.526 39 P HA -0.159 nan 4.420 nan 0.000 0.215 39 P C 1.802 179.114 177.300 0.019 0.000 1.157 39 P CA 1.914 65.029 63.100 0.025 0.000 0.874 39 P CB -0.256 31.457 31.700 0.023 0.000 0.790 40 S N -1.146 114.563 115.700 0.016 0.000 2.500 40 S HA -0.096 4.372 4.470 -0.004 0.000 0.239 40 S C 1.565 176.170 174.600 0.009 0.000 0.989 40 S CA 0.975 59.182 58.200 0.011 0.000 0.951 40 S CB -0.845 62.360 63.200 0.008 0.000 0.759 40 S HN 0.224 nan 8.310 nan 0.000 0.523 41 K N 0.359 120.767 120.400 0.013 0.000 2.334 41 K HA 0.333 4.651 4.320 -0.004 0.000 0.195 41 K C 0.215 176.825 176.600 0.017 0.000 1.045 41 K CA -0.087 56.207 56.287 0.012 0.000 1.004 41 K CB -0.020 32.489 32.500 0.015 0.000 0.837 41 K HN 0.423 nan 8.250 nan 0.000 0.510 42 I N 1.483 122.065 120.570 0.020 0.000 2.826 42 I HA -0.189 3.979 4.170 -0.004 0.000 0.295 42 I C 1.342 177.465 176.117 0.009 0.000 1.213 42 I CA 1.118 62.429 61.300 0.018 0.000 1.436 42 I CB 0.129 38.138 38.000 0.016 0.000 1.348 42 I HN 0.536 nan 8.210 nan 0.000 0.570 43 G N 4.708 113.512 108.800 0.007 0.000 2.279 43 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.223 43 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.223 43 G C 0.352 175.254 174.900 0.003 0.000 1.015 43 G CA -0.527 44.574 45.100 0.001 0.000 0.621 43 G HN 0.481 nan 8.290 nan 0.000 0.506 44 K N 1.353 121.757 120.400 0.007 0.000 2.154 44 K HA 0.456 4.773 4.320 -0.004 0.000 0.264 44 K C 0.572 177.182 176.600 0.017 0.000 1.008 44 K CA -0.342 55.947 56.287 0.004 0.000 0.937 44 K CB 1.022 33.519 32.500 -0.004 0.000 1.002 44 K HN 0.357 nan 8.250 nan 0.000 0.469 45 K N 0.952 121.360 120.400 0.013 0.000 2.258 45 K HA -0.024 4.294 4.320 -0.004 0.000 0.264 45 K C 1.109 177.745 176.600 0.061 0.000 1.007 45 K CA -0.080 56.228 56.287 0.036 0.000 0.941 45 K CB 0.207 32.717 32.500 0.016 0.000 0.966 45 K HN 0.398 nan 8.250 nan 0.000 0.480 46 Y N 3.291 123.571 120.300 -0.033 0.000 2.069 46 Y HA -0.369 4.178 4.550 -0.004 0.000 0.278 46 Y C 1.973 177.849 175.900 -0.040 0.000 1.175 46 Y CA 2.217 60.300 58.100 -0.028 0.000 1.134 46 Y CB -0.072 38.365 38.460 -0.038 0.000 0.965 46 Y HN 0.612 nan 8.280 nan 0.000 0.498 47 K N -1.004 119.371 120.400 -0.041 0.000 2.152 47 K HA -0.183 4.135 4.320 -0.004 0.000 0.206 47 K C 1.113 177.624 176.600 -0.149 0.000 1.048 47 K CA 1.960 58.157 56.287 -0.149 0.000 0.933 47 K CB -0.363 32.082 32.500 -0.091 0.000 0.721 47 K HN 0.290 nan 8.250 nan 0.000 0.447 48 D N 0.274 120.614 120.400 -0.100 0.000 2.340 48 D HA 0.079 4.717 4.640 -0.004 0.000 0.220 48 D C 1.033 177.280 176.300 -0.088 0.000 1.039 48 D CA 0.708 54.661 54.000 -0.078 0.000 0.866 48 D CB 0.894 41.667 40.800 -0.045 0.000 0.913 48 D HN 0.472 nan 8.370 nan 0.000 0.523 49 A N 0.030 122.767 122.820 -0.139 0.000 2.390 49 A HA 0.192 4.510 4.320 -0.004 0.000 0.225 49 A C 0.565 178.042 177.584 -0.178 0.000 1.232 49 A CA -0.117 51.846 52.037 -0.123 0.000 0.964 49 A CB 1.023 19.977 19.000 -0.076 0.000 1.064 49 A HN 0.077 nan 8.150 nan 0.000 0.525 50 V N 0.912 120.643 119.914 -0.305 0.000 2.547 50 V HA 0.494 4.611 4.120 -0.004 0.000 0.299 50 V C -0.663 175.359 176.094 -0.120 0.000 1.040 50 V CA -0.751 61.379 62.300 -0.283 0.000 0.913 50 V CB 1.587 33.058 31.823 -0.587 0.000 0.992 50 V HN 0.134 nan 8.190 nan 0.000 0.449 51 K N 7.363 127.721 120.400 -0.070 0.000 2.229 51 K HA 0.123 4.440 4.320 -0.004 0.000 0.247 51 K C -0.319 176.264 176.600 -0.028 0.000 1.117 51 K CA -0.516 55.743 56.287 -0.048 0.000 1.036 51 K CB 0.075 32.527 32.500 -0.079 0.000 1.654 51 K HN 0.848 nan 8.250 nan 0.000 0.405 52 W N 5.876 127.072 121.300 -0.174 0.000 2.505 52 W HA -0.069 4.589 4.660 -0.003 0.000 0.332 52 W C 0.187 176.609 176.519 -0.162 0.000 1.434 52 W CA -0.062 57.200 57.345 -0.139 0.000 1.320 52 W CB 0.428 29.837 29.460 -0.086 0.000 1.363 52 W HN 0.392 nan 8.180 nan 0.000 0.565 53 I N 1.724 121.933 120.570 -0.601 0.000 4.081 53 I HA 0.216 4.384 4.170 -0.004 0.000 0.333 53 I C 0.561 176.327 176.117 -0.585 0.000 1.413 53 I CA -0.180 60.784 61.300 -0.560 0.000 1.110 53 I CB -0.553 36.962 38.000 -0.807 0.000 1.082 53 I HN 0.074 nan 8.210 nan 0.000 0.402 54 E N 1.945 121.493 120.200 -1.087 0.000 2.620 54 E HA 0.122 4.469 4.350 -0.004 0.000 0.255 54 E C 0.079 176.511 176.600 -0.280 0.000 1.346 54 E CA -0.262 55.688 56.400 -0.750 0.000 1.013 54 E CB 0.388 29.450 29.700 -1.064 0.000 1.131 54 E HN 0.273 nan 8.360 nan 0.000 0.608 55 Q N 0.834 120.601 119.800 -0.056 0.000 2.304 55 Q HA 0.279 4.616 4.340 -0.004 0.000 0.260 55 Q C 0.260 176.390 176.000 0.216 0.000 0.965 55 Q CA 0.561 56.408 55.803 0.073 0.000 0.898 55 Q CB 0.422 29.191 28.738 0.052 0.000 1.196 55 Q HN 0.631 nan 8.270 nan 0.000 0.402 56 G N 4.777 113.690 108.800 0.188 0.000 2.692 56 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.248 56 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.248 56 G C -0.892 174.173 174.900 0.275 0.000 1.340 56 G CA -0.035 45.178 45.100 0.189 0.000 0.896 56 G HN 0.778 nan 8.290 nan 0.000 0.570 57 D N -0.410 120.060 120.400 0.118 0.000 2.361 57 D HA 0.420 5.058 4.640 -0.004 0.000 0.239 57 D C 1.222 177.406 176.300 -0.194 0.000 1.200 57 D CA 0.133 54.117 54.000 -0.026 0.000 0.915 57 D CB 0.407 41.175 40.800 -0.053 0.000 1.170 57 D HN 0.585 nan 8.370 nan 0.000 0.444 58 I N 1.697 121.924 120.570 -0.572 0.000 2.588 58 I HA 0.124 4.292 4.170 -0.004 0.000 0.283 58 I C -1.939 173.945 176.117 -0.389 0.000 1.119 58 I CA -1.741 59.017 61.300 -0.903 0.000 1.419 58 I CB 0.229 37.671 38.000 -0.931 0.000 1.394 58 I HN 0.089 nan 8.210 nan 0.000 0.562 59 P HA -0.028 nan 4.420 nan 0.000 0.261 59 P C 0.220 177.444 177.300 -0.127 0.000 1.183 59 P CA 0.192 63.217 63.100 -0.126 0.000 0.761 59 P CB 0.378 32.037 31.700 -0.069 0.000 0.785 60 E N 2.438 122.586 120.200 -0.088 0.000 2.401 60 E HA -0.178 4.170 4.350 -0.004 0.000 0.199 60 E C 1.047 177.610 176.600 -0.062 0.000 1.023 60 E CA 0.746 57.102 56.400 -0.073 0.000 0.859 60 E CB 0.130 29.799 29.700 -0.053 0.000 0.780 60 E HN 0.618 nan 8.360 nan 0.000 0.523 61 E N 0.373 120.535 120.200 -0.062 0.000 2.463 61 E HA -0.007 4.340 4.350 -0.004 0.000 0.193 61 E C 1.445 177.999 176.600 -0.077 0.000 1.041 61 E CA 0.179 56.545 56.400 -0.056 0.000 0.879 61 E CB 0.867 30.542 29.700 -0.041 0.000 0.997 61 E HN 0.134 nan 8.360 nan 0.000 0.478 62 V N 0.554 120.406 119.914 -0.102 0.000 3.294 62 V HA -0.092 4.026 4.120 -0.004 0.000 0.255 62 V C 2.124 178.157 176.094 -0.102 0.000 1.528 62 V CA 1.006 63.215 62.300 -0.152 0.000 1.086 62 V CB 0.445 32.123 31.823 -0.242 0.000 0.906 62 V HN 0.214 nan 8.190 nan 0.000 0.433 63 Q N -0.173 119.589 119.800 -0.063 0.000 2.152 63 Q HA -0.242 4.096 4.340 -0.004 0.000 0.206 63 Q C 1.059 177.079 176.000 0.034 0.000 0.985 63 Q CA 2.480 58.285 55.803 0.004 0.000 0.863 63 Q CB -0.462 28.229 28.738 -0.078 0.000 0.904 63 Q HN 0.560 nan 8.270 nan 0.000 0.422 64 D N 0.460 120.858 120.400 -0.003 0.000 2.339 64 D HA 0.154 4.792 4.640 -0.004 0.000 0.217 64 D C -0.040 176.264 176.300 0.008 0.000 1.050 64 D CA 0.048 54.049 54.000 0.001 0.000 0.856 64 D CB 0.213 41.003 40.800 -0.017 0.000 0.922 64 D HN 0.266 nan 8.370 nan 0.000 0.518 65 L N 3.582 124.810 121.223 0.009 0.000 2.462 65 L HA 0.115 4.452 4.340 -0.004 0.000 0.272 65 L C -1.932 174.960 176.870 0.037 0.000 1.166 65 L CA -1.171 53.666 54.840 -0.005 0.000 0.880 65 L CB 0.180 42.203 42.059 -0.059 0.000 1.142 65 L HN -0.223 nan 8.230 nan 0.000 0.473 66 P HA 0.131 nan 4.420 nan 0.000 0.279 66 P C -0.572 176.747 177.300 0.032 0.000 1.239 66 P CA -0.486 62.627 63.100 0.022 0.000 0.789 66 P CB 1.150 32.849 31.700 -0.003 0.000 0.933 67 I N 3.192 123.794 120.570 0.053 0.000 2.496 67 I HA 0.082 4.250 4.170 -0.004 0.000 0.285 67 I C 1.156 177.287 176.117 0.023 0.000 1.080 67 I CA -0.210 61.128 61.300 0.063 0.000 1.404 67 I CB 0.715 38.760 38.000 0.074 0.000 1.403 67 I HN 0.224 nan 8.210 nan 0.000 0.539 68 V N 3.364 123.287 119.914 0.015 0.000 3.204 68 V HA 0.777 4.895 4.120 -0.004 0.000 0.316 68 V C 0.307 176.417 176.094 0.027 0.000 1.160 68 V CA -0.749 61.538 62.300 -0.022 0.000 1.044 68 V CB 1.465 33.214 31.823 -0.124 0.000 1.136 68 V HN 0.831 nan 8.190 nan 0.000 0.455 69 S N 0.006 115.720 115.700 0.023 0.000 2.686 69 S HA 0.343 4.810 4.470 -0.004 0.000 0.270 69 S C 0.800 175.508 174.600 0.181 0.000 1.194 69 S CA 0.271 58.515 58.200 0.074 0.000 0.990 69 S CB 0.952 64.183 63.200 0.051 0.000 1.029 69 S HN 1.681 nan 8.310 nan 0.000 0.560 70 T N -1.777 112.865 114.554 0.146 0.000 3.206 70 T HA 0.295 4.643 4.350 -0.004 0.000 0.253 70 T C -0.083 174.691 174.700 0.123 0.000 1.042 70 T CA -0.553 61.630 62.100 0.137 0.000 0.931 70 T CB -1.271 67.632 68.868 0.058 0.000 1.029 70 T HN 0.602 nan 8.240 nan 0.000 0.564 71 N N 0.565 119.362 118.700 0.161 0.000 2.487 71 N HA 0.351 5.089 4.740 -0.004 0.000 0.292 71 N C 0.185 175.829 175.510 0.223 0.000 1.108 71 N CA -0.918 52.223 53.050 0.152 0.000 0.956 71 N CB 0.934 39.486 38.487 0.107 0.000 1.176 71 N HN 0.046 nan 8.380 nan 0.000 0.484 72 Y N 1.944 122.295 120.300 0.085 0.000 2.029 72 Y HA -0.359 4.188 4.550 -0.004 0.000 0.269 72 Y C 1.841 177.796 175.900 0.091 0.000 1.201 72 Y CA 1.966 60.116 58.100 0.084 0.000 1.115 72 Y CB -0.079 38.398 38.460 0.030 0.000 0.945 72 Y HN 0.582 nan 8.280 nan 0.000 0.497 73 E N 0.065 120.192 120.200 -0.122 0.000 2.233 73 E HA -0.231 4.116 4.350 -0.004 0.000 0.199 73 E C 1.511 177.968 176.600 -0.239 0.000 1.004 73 E CA 1.655 57.918 56.400 -0.230 0.000 0.819 73 E CB -0.447 29.221 29.700 -0.054 0.000 0.738 73 E HN 0.651 nan 8.360 nan 0.000 0.478 74 D N -0.904 119.390 120.400 -0.176 0.000 2.340 74 D HA 0.001 4.638 4.640 -0.004 0.000 0.220 74 D C 0.450 176.398 176.300 -0.586 0.000 1.039 74 D CA 0.373 54.182 54.000 -0.318 0.000 0.866 74 D CB 0.087 40.703 40.800 -0.307 0.000 0.913 74 D HN 0.356 nan 8.370 nan 0.000 0.523 75 H N -1.286 117.665 119.070 -0.198 0.000 3.230 75 H HA 0.207 4.761 4.556 -0.004 0.000 0.259 75 H C 1.288 176.491 175.328 -0.209 0.000 1.195 75 H CA -0.137 55.819 56.048 -0.154 0.000 1.112 75 H CB 0.674 30.387 29.762 -0.081 0.000 1.638 75 H HN -0.120 nan 8.280 nan 0.000 0.624 76 K N 0.879 121.098 120.400 -0.303 0.000 2.152 76 K HA -0.140 4.177 4.320 -0.004 0.000 0.206 76 K C 1.046 177.585 176.600 -0.103 0.000 1.048 76 K CA 1.660 57.766 56.287 -0.303 0.000 0.933 76 K CB 0.094 32.364 32.500 -0.383 0.000 0.721 76 K HN 0.426 nan 8.250 nan 0.000 0.447 77 D N 0.627 120.971 120.400 -0.094 0.000 2.336 77 D HA -0.029 4.608 4.640 -0.004 0.000 0.228 77 D C 0.108 176.395 176.300 -0.021 0.000 1.120 77 D CA -0.128 53.842 54.000 -0.050 0.000 0.839 77 D CB -0.155 40.608 40.800 -0.063 0.000 0.932 77 D HN 0.035 nan 8.370 nan 0.000 0.509 78 V N -3.050 116.866 119.914 0.004 0.000 2.667 78 V HA 0.366 4.483 4.120 -0.004 0.000 0.308 78 V C 0.640 176.754 176.094 0.033 0.000 1.048 78 V CA -0.767 61.547 62.300 0.025 0.000 0.928 78 V CB 2.350 34.209 31.823 0.059 0.000 1.004 78 V HN -0.258 nan 8.190 nan 0.000 0.444 79 D N 1.786 122.203 120.400 0.027 0.000 2.123 79 D HA 0.055 4.693 4.640 -0.004 0.000 0.200 79 D C 0.435 176.753 176.300 0.030 0.000 0.976 79 D CA 1.610 55.629 54.000 0.031 0.000 0.831 79 D CB 0.603 41.422 40.800 0.032 0.000 0.974 79 D HN 0.469 nan 8.370 nan 0.000 0.469 80 V N 1.024 120.950 119.914 0.019 0.000 2.808 80 V HA 0.239 4.357 4.120 -0.004 0.000 0.308 80 V C -0.275 175.815 176.094 -0.007 0.000 1.099 80 V CA -0.865 61.439 62.300 0.006 0.000 0.920 80 V CB 2.953 34.775 31.823 -0.001 0.000 1.014 80 V HN -0.264 nan 8.190 nan 0.000 0.425 81 V N 5.669 125.565 119.914 -0.029 0.000 2.333 81 V HA 0.437 4.555 4.120 -0.004 0.000 0.274 81 V C -0.046 176.009 176.094 -0.065 0.000 1.028 81 V CA -0.308 61.953 62.300 -0.066 0.000 0.851 81 V CB 1.200 32.940 31.823 -0.139 0.000 1.000 81 V HN 0.607 nan 8.190 nan 0.000 0.456 82 L N 3.817 125.008 121.223 -0.053 0.000 2.357 82 L HA 0.675 5.012 4.340 -0.004 0.000 0.273 82 L C 0.291 177.135 176.870 -0.042 0.000 1.080 82 L CA -0.012 54.802 54.840 -0.044 0.000 0.803 82 L CB 1.729 43.763 42.059 -0.041 0.000 1.174 82 L HN 0.641 nan 8.230 nan 0.000 0.443 83 S N 0.986 116.668 115.700 -0.030 0.000 2.571 83 S HA 0.702 5.170 4.470 -0.004 0.000 0.284 83 S C -0.240 174.359 174.600 -0.002 0.000 1.128 83 S CA -0.238 57.950 58.200 -0.021 0.000 0.970 83 S CB 1.788 64.971 63.200 -0.029 0.000 1.039 83 S HN 0.693 nan 8.310 nan 0.000 0.485 84 A N 5.167 127.992 122.820 0.007 0.000 2.616 84 A HA 0.466 4.783 4.320 -0.004 0.000 0.294 84 A C 0.060 177.657 177.584 0.021 0.000 1.091 84 A CA -0.358 51.688 52.037 0.015 0.000 0.971 84 A CB -0.215 18.796 19.000 0.018 0.000 1.222 84 A HN 0.725 nan 8.150 nan 0.000 0.521 85 L N 1.564 122.798 121.223 0.018 0.000 2.483 85 L HA 0.213 4.551 4.340 -0.004 0.000 0.275 85 L C -1.744 175.138 176.870 0.021 0.000 1.220 85 L CA -1.431 53.422 54.840 0.021 0.000 0.833 85 L CB 0.256 42.325 42.059 0.017 0.000 1.102 85 L HN 0.230 nan 8.230 nan 0.000 0.490 86 P HA 0.064 nan 4.420 nan 0.000 0.271 86 P C -0.310 176.998 177.300 0.014 0.000 1.216 86 P CA -0.117 62.994 63.100 0.018 0.000 0.776 86 P CB 0.557 32.268 31.700 0.019 0.000 0.881 87 N N 1.997 120.703 118.700 0.010 0.000 2.096 87 N HA -0.238 4.499 4.740 -0.004 0.000 0.195 87 N C 1.260 176.768 175.510 -0.004 0.000 1.017 87 N CA 1.462 54.514 53.050 0.002 0.000 0.870 87 N CB -0.190 38.296 38.487 -0.003 0.000 1.024 87 N HN 0.624 nan 8.380 nan 0.000 0.434 88 E N -0.300 119.899 120.200 -0.001 0.000 2.338 88 E HA -0.089 4.258 4.350 -0.004 0.000 0.197 88 E C 0.769 177.370 176.600 0.002 0.000 1.007 88 E CA 0.560 56.958 56.400 -0.003 0.000 0.849 88 E CB 0.241 29.942 29.700 0.001 0.000 0.774 88 E HN 0.277 nan 8.360 nan 0.000 0.506 89 L N -1.042 120.185 121.223 0.008 0.000 2.781 89 L HA 0.245 4.582 4.340 -0.004 0.000 0.245 89 L C 1.833 178.714 176.870 0.017 0.000 1.118 89 L CA 0.372 55.220 54.840 0.013 0.000 0.918 89 L CB -0.102 41.967 42.059 0.017 0.000 1.246 89 L HN -0.036 nan 8.230 nan 0.000 0.526 90 A N 0.012 122.843 122.820 0.018 0.000 1.877 90 A HA -0.243 4.075 4.320 -0.004 0.000 0.216 90 A C 2.224 179.841 177.584 0.055 0.000 1.186 90 A CA 1.917 53.972 52.037 0.031 0.000 0.620 90 A CB -0.428 18.593 19.000 0.035 0.000 0.822 90 A HN 0.455 nan 8.150 nan 0.000 0.443 91 E N 0.027 120.253 120.200 0.043 0.000 2.048 91 E HA -0.216 4.132 4.350 -0.004 0.000 0.202 91 E C 2.170 178.846 176.600 0.127 0.000 1.021 91 E CA 1.972 58.421 56.400 0.083 0.000 0.825 91 E CB -0.213 29.449 29.700 -0.063 0.000 0.756 91 E HN 0.533 nan 8.360 nan 0.000 0.454 92 S N 0.206 115.945 115.700 0.064 0.000 2.356 92 S HA -0.136 4.331 4.470 -0.004 0.000 0.223 92 S C 2.012 176.635 174.600 0.039 0.000 1.032 92 S CA 1.278 59.512 58.200 0.056 0.000 1.005 92 S CB -0.302 62.920 63.200 0.036 0.000 0.867 92 S HN 0.282 nan 8.310 nan 0.000 0.449 93 I N 1.542 122.129 120.570 0.028 0.000 2.113 93 I HA -0.228 3.940 4.170 -0.004 0.000 0.238 93 I C 2.631 178.738 176.117 -0.018 0.000 1.070 93 I CA 1.452 62.757 61.300 0.009 0.000 1.332 93 I CB -0.458 37.546 38.000 0.007 0.000 1.044 93 I HN 0.302 nan 8.210 nan 0.000 0.402 94 E N 0.452 120.645 120.200 -0.012 0.000 2.070 94 E HA -0.295 4.053 4.350 -0.004 0.000 0.197 94 E C 2.103 178.613 176.600 -0.150 0.000 1.004 94 E CA 1.475 57.837 56.400 -0.063 0.000 0.805 94 E CB -0.240 29.457 29.700 -0.005 0.000 0.744 94 E HN 0.270 nan 8.360 nan 0.000 0.451 95 L N 1.499 122.670 121.223 -0.087 0.000 2.012 95 L HA -0.226 4.111 4.340 -0.004 0.000 0.210 95 L C 2.050 178.770 176.870 -0.250 0.000 1.073 95 L CA 1.853 56.561 54.840 -0.220 0.000 0.748 95 L CB -0.296 41.776 42.059 0.022 0.000 0.891 95 L HN 0.022 nan 8.230 nan 0.000 0.431 96 E N -0.306 119.822 120.200 -0.120 0.000 2.077 96 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 96 E C 2.328 178.849 176.600 -0.131 0.000 0.989 96 E CA 1.553 57.892 56.400 -0.101 0.000 0.800 96 E CB -0.436 29.246 29.700 -0.030 0.000 0.746 96 E HN 0.538 nan 8.360 nan 0.000 0.452 97 L N 0.199 121.355 121.223 -0.112 0.000 2.083 97 L HA -0.170 4.168 4.340 -0.004 0.000 0.209 97 L C 2.521 179.292 176.870 -0.165 0.000 1.083 97 L CA 0.742 55.538 54.840 -0.074 0.000 0.752 97 L CB -0.385 41.621 42.059 -0.088 0.000 0.899 97 L HN -0.001 nan 8.230 nan 0.000 0.433 98 V N -0.340 119.384 119.914 -0.317 0.000 2.453 98 V HA -0.233 3.885 4.120 -0.004 0.000 0.247 98 V C 2.371 178.211 176.094 -0.422 0.000 1.048 98 V CA 1.531 63.555 62.300 -0.461 0.000 1.049 98 V CB -0.416 30.864 31.823 -0.905 0.000 0.672 98 V HN 0.394 nan 8.190 nan 0.000 0.457 99 K N 0.221 120.380 120.400 -0.402 0.000 2.283 99 K HA -0.059 4.259 4.320 -0.004 0.000 0.202 99 K C 1.261 177.745 176.600 -0.193 0.000 1.048 99 K CA 0.827 56.978 56.287 -0.227 0.000 0.948 99 K CB -0.120 32.293 32.500 -0.145 0.000 0.742 99 K HN 0.429 nan 8.250 nan 0.000 0.458 100 N N -0.174 118.356 118.700 -0.284 0.000 2.268 100 N HA 0.023 4.760 4.740 -0.004 0.000 0.204 100 N C 0.620 175.905 175.510 -0.376 0.000 1.124 100 N CA 0.684 53.437 53.050 -0.495 0.000 0.838 100 N CB 1.421 39.304 38.487 -1.006 0.000 0.994 100 N HN 0.346 nan 8.380 nan 0.000 0.489 101 G N 0.659 109.362 108.800 -0.162 0.000 2.176 101 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.232 101 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.232 101 G C 0.144 175.057 174.900 0.021 0.000 0.986 101 G CA -0.212 44.862 45.100 -0.042 0.000 0.643 101 G HN 0.138 nan 8.290 nan 0.000 0.522 102 K N 0.211 120.621 120.400 0.017 0.000 2.202 102 K HA 0.502 4.820 4.320 -0.004 0.000 0.264 102 K C 0.548 177.136 176.600 -0.020 0.000 1.010 102 K CA -0.369 55.941 56.287 0.039 0.000 0.940 102 K CB 1.142 33.670 32.500 0.048 0.000 0.983 102 K HN 0.291 nan 8.250 nan 0.000 0.475 103 I N 2.497 123.066 120.570 -0.002 0.000 2.297 103 I HA 0.098 4.265 4.170 -0.004 0.000 0.291 103 I C -0.429 175.666 176.117 -0.038 0.000 1.033 103 I CA -0.741 60.553 61.300 -0.010 0.000 1.253 103 I CB 1.140 39.154 38.000 0.022 0.000 1.396 103 I HN 0.007 nan 8.210 nan 0.000 0.476 104 V N 7.662 127.533 119.914 -0.071 0.000 2.384 104 V HA 0.344 4.461 4.120 -0.004 0.000 0.287 104 V C -0.045 176.014 176.094 -0.058 0.000 1.020 104 V CA -0.654 61.596 62.300 -0.083 0.000 0.850 104 V CB 2.018 33.762 31.823 -0.131 0.000 0.987 104 V HN 0.355 nan 8.190 nan 0.000 0.436 105 V N 4.666 124.555 119.914 -0.041 0.000 2.334 105 V HA 0.648 4.766 4.120 -0.004 0.000 0.281 105 V C 0.135 176.218 176.094 -0.018 0.000 1.016 105 V CA -0.144 62.142 62.300 -0.023 0.000 0.832 105 V CB 1.476 33.288 31.823 -0.019 0.000 0.999 105 V HN 0.963 nan 8.190 nan 0.000 0.439 106 S N 3.379 119.077 115.700 -0.003 0.000 2.570 106 S HA 0.454 4.922 4.470 -0.004 0.000 0.286 106 S C 0.351 174.965 174.600 0.023 0.000 1.099 106 S CA -0.548 57.656 58.200 0.007 0.000 0.913 106 S CB 1.868 65.073 63.200 0.009 0.000 1.085 106 S HN 0.799 nan 8.310 nan 0.000 0.480 107 N N 1.269 119.981 118.700 0.021 0.000 2.230 107 N HA 0.236 4.973 4.740 -0.004 0.000 0.202 107 N C 0.540 176.068 175.510 0.030 0.000 1.119 107 N CA -0.485 52.580 53.050 0.026 0.000 0.851 107 N CB 0.433 38.931 38.487 0.017 0.000 0.990 107 N HN 0.649 nan 8.380 nan 0.000 0.497 108 A N 1.332 124.172 122.820 0.034 0.000 2.332 108 A HA 0.283 4.601 4.320 -0.004 0.000 0.258 108 A C 1.453 179.062 177.584 0.042 0.000 1.087 108 A CA -0.175 51.882 52.037 0.033 0.000 0.802 108 A CB 0.668 19.688 19.000 0.033 0.000 1.042 108 A HN 0.365 nan 8.150 nan 0.000 0.489 109 S N 0.458 116.174 115.700 0.026 0.000 2.399 109 S HA -0.009 4.458 4.470 -0.004 0.000 0.231 109 S C -1.518 173.090 174.600 0.013 0.000 1.022 109 S CA 0.498 58.710 58.200 0.020 0.000 0.983 109 S CB -1.565 61.636 63.200 0.001 0.000 0.803 109 S HN 0.545 nan 8.310 nan 0.000 0.480 110 P HA 0.201 nan 4.420 nan 0.000 0.265 110 P C -0.075 177.239 177.300 0.024 0.000 1.193 110 P CA 0.239 63.267 63.100 -0.119 0.000 0.765 110 P CB -0.162 31.438 31.700 -0.166 0.000 0.823 111 F N -0.139 119.843 119.950 0.054 0.000 2.748 111 F HA -0.288 4.237 4.527 -0.004 0.000 0.370 111 F C 1.793 177.635 175.800 0.070 0.000 0.620 111 F CA 0.940 58.988 58.000 0.080 0.000 1.233 111 F CB -1.686 37.379 39.000 0.108 0.000 1.708 111 F HN 0.396 nan 8.300 nan 0.000 0.298 112 R N -0.401 120.206 120.500 0.178 0.000 2.103 112 R HA -0.111 4.227 4.340 -0.004 0.000 0.242 112 R C 1.423 177.791 176.300 0.114 0.000 1.142 112 R CA 1.750 57.928 56.100 0.129 0.000 0.960 112 R CB -0.232 30.116 30.300 0.080 0.000 0.858 112 R HN 0.200 nan 8.270 nan 0.000 0.439 113 M N 1.015 120.672 119.600 0.094 0.000 2.626 113 M HA 0.101 4.579 4.480 -0.004 0.000 0.262 113 M C -0.294 176.060 176.300 0.089 0.000 1.256 113 M CA -0.182 55.163 55.300 0.075 0.000 0.981 113 M CB -0.225 32.402 32.600 0.045 0.000 1.492 113 M HN -0.028 nan 8.290 nan 0.000 0.474 114 D N 1.699 122.186 120.400 0.144 0.000 2.312 114 D HA 0.151 4.789 4.640 -0.004 0.000 0.252 114 D C -1.852 174.506 176.300 0.096 0.000 1.150 114 D CA -1.512 52.583 54.000 0.158 0.000 0.870 114 D CB 2.387 43.367 40.800 0.300 0.000 1.153 114 D HN -0.001 nan 8.370 nan 0.000 0.457 115 P HA -0.116 nan 4.420 nan 0.000 0.218 115 P C 0.224 177.527 177.300 0.004 0.000 1.146 115 P CA 1.051 64.159 63.100 0.014 0.000 0.820 115 P CB 0.310 32.007 31.700 -0.005 0.000 0.778 116 D N -1.645 118.759 120.400 0.006 0.000 2.340 116 D HA 0.083 4.721 4.640 -0.004 0.000 0.217 116 D C -0.045 176.274 176.300 0.032 0.000 1.081 116 D CA 0.315 54.307 54.000 -0.012 0.000 0.842 116 D CB 0.621 41.366 40.800 -0.093 0.000 0.934 116 D HN 0.060 nan 8.370 nan 0.000 0.511 117 V N 2.541 122.501 119.914 0.076 0.000 2.378 117 V HA 0.269 4.387 4.120 -0.004 0.000 0.288 117 V C -2.379 173.773 176.094 0.097 0.000 1.016 117 V CA -1.942 60.427 62.300 0.114 0.000 0.840 117 V CB 2.078 34.007 31.823 0.176 0.000 0.994 117 V HN -0.174 nan 8.190 nan 0.000 0.431 118 P HA 0.189 nan 4.420 nan 0.000 0.271 118 P C -0.746 176.614 177.300 0.100 0.000 1.220 118 P CA -0.273 62.883 63.100 0.093 0.000 0.768 118 P CB 0.653 32.394 31.700 0.069 0.000 0.848 119 L N 5.618 126.914 121.223 0.123 0.000 2.297 119 L HA 0.367 4.704 4.340 -0.004 0.000 0.277 119 L C -0.948 175.972 176.870 0.083 0.000 1.040 119 L CA -0.193 54.706 54.840 0.099 0.000 0.867 119 L CB -0.311 41.808 42.059 0.099 0.000 1.244 119 L HN 0.174 nan 8.230 nan 0.000 0.433 120 I N 4.004 124.609 120.570 0.059 0.000 2.437 120 I HA 0.407 4.574 4.170 -0.004 0.000 0.298 120 I C -0.056 176.084 176.117 0.039 0.000 0.984 120 I CA -0.376 60.949 61.300 0.041 0.000 1.214 120 I CB 1.513 39.539 38.000 0.044 0.000 1.365 120 I HN 0.594 nan 8.210 nan 0.000 0.469 121 N N 7.635 126.357 118.700 0.036 0.000 2.675 121 N HA 0.308 5.045 4.740 -0.004 0.000 0.254 121 N C -2.259 173.300 175.510 0.082 0.000 1.224 121 N CA -1.923 51.158 53.050 0.052 0.000 0.777 121 N CB 1.612 40.126 38.487 0.045 0.000 1.256 121 N HN 0.063 nan 8.380 nan 0.000 0.531 122 P HA -0.309 nan 4.420 nan 0.000 0.223 122 P C 0.549 177.980 177.300 0.219 0.000 0.913 122 P CA 2.164 65.349 63.100 0.141 0.000 1.058 122 P CB 0.289 32.040 31.700 0.084 0.000 0.714 123 E N -1.840 118.467 120.200 0.178 0.000 2.204 123 E HA -0.134 4.213 4.350 -0.004 0.000 0.195 123 E C 1.876 178.675 176.600 0.333 0.000 0.990 123 E CA 0.919 57.450 56.400 0.218 0.000 0.821 123 E CB -0.516 29.283 29.700 0.166 0.000 0.750 123 E HN 0.275 nan 8.360 nan 0.000 0.477 124 I N 1.127 121.840 120.570 0.239 0.000 2.400 124 I HA -0.073 4.095 4.170 -0.004 0.000 0.248 124 I C 0.708 176.808 176.117 -0.029 0.000 1.109 124 I CA 0.915 62.303 61.300 0.145 0.000 1.425 124 I CB -0.838 37.197 38.000 0.059 0.000 1.094 124 I HN 0.180 nan 8.210 nan 0.000 0.425 125 N N -0.123 118.502 118.700 -0.124 0.000 2.595 125 N HA -0.057 4.680 4.740 -0.004 0.000 0.291 125 N C 0.888 176.198 175.510 -0.333 0.000 1.706 125 N CA -0.552 52.218 53.050 -0.467 0.000 0.867 125 N CB -1.073 36.843 38.487 -0.952 0.000 1.414 125 N HN 0.456 nan 8.380 nan 0.000 0.492 126 W N 0.958 122.211 121.300 -0.078 0.000 2.331 126 W HA -0.124 4.533 4.660 -0.004 0.000 0.291 126 W C 0.216 176.753 176.519 0.031 0.000 1.214 126 W CA 0.975 58.308 57.345 -0.020 0.000 1.228 126 W CB -0.805 28.659 29.460 0.007 0.000 1.135 126 W HN 0.078 nan 8.180 nan 0.000 0.537 127 E N 0.202 119.950 120.200 -0.753 0.000 2.267 127 E HA -0.213 4.135 4.350 -0.004 0.000 0.197 127 E C 1.736 178.326 176.600 -0.016 0.000 0.998 127 E CA 1.723 57.788 56.400 -0.558 0.000 0.830 127 E CB -0.895 28.364 29.700 -0.734 0.000 0.751 127 E HN 0.543 nan 8.360 nan 0.000 0.491 128 H N -0.170 118.818 119.070 -0.138 0.000 2.521 128 H HA -0.009 4.545 4.556 -0.004 0.000 0.286 128 H C 1.683 176.997 175.328 -0.022 0.000 1.034 128 H CA 0.251 56.266 56.048 -0.055 0.000 1.278 128 H CB 0.016 29.754 29.762 -0.040 0.000 1.386 128 H HN 0.155 nan 8.280 nan 0.000 0.567 129 L N 0.736 122.010 121.223 0.084 0.000 2.349 129 L HA -0.178 4.159 4.340 -0.004 0.000 0.220 129 L C 1.842 178.694 176.870 -0.029 0.000 1.130 129 L CA 0.999 55.769 54.840 -0.116 0.000 0.791 129 L CB -0.218 41.623 42.059 -0.364 0.000 0.918 129 L HN 0.368 nan 8.230 nan 0.000 0.444 130 E N -0.014 120.293 120.200 0.178 0.000 2.338 130 E HA -0.177 4.170 4.350 -0.004 0.000 0.197 130 E C 2.231 178.945 176.600 0.190 0.000 1.007 130 E CA 0.452 57.012 56.400 0.267 0.000 0.849 130 E CB -0.005 29.816 29.700 0.201 0.000 0.774 130 E HN 0.516 nan 8.360 nan 0.000 0.506 131 L N 0.588 121.885 121.223 0.123 0.000 2.187 131 L HA -0.196 4.142 4.340 -0.004 0.000 0.213 131 L C 2.058 179.010 176.870 0.138 0.000 1.100 131 L CA 0.740 55.650 54.840 0.116 0.000 0.765 131 L CB -0.172 41.921 42.059 0.057 0.000 0.904 131 L HN 0.268 nan 8.230 nan 0.000 0.437 132 L N -0.681 120.620 121.223 0.130 0.000 2.265 132 L HA -0.221 4.117 4.340 -0.004 0.000 0.215 132 L C 2.365 179.301 176.870 0.108 0.000 1.117 132 L CA 0.985 55.906 54.840 0.135 0.000 0.782 132 L CB -0.485 41.665 42.059 0.152 0.000 0.914 132 L HN 0.233 nan 8.230 nan 0.000 0.441 133 K N -0.293 120.144 120.400 0.062 0.000 2.280 133 K HA -0.122 4.195 4.320 -0.004 0.000 0.202 133 K C 1.005 177.337 176.600 -0.447 0.000 1.047 133 K CA 1.286 57.444 56.287 -0.214 0.000 0.942 133 K CB 0.056 32.338 32.500 -0.363 0.000 0.739 133 K HN 0.228 nan 8.250 nan 0.000 0.457 134 F N -0.515 119.454 119.950 0.031 0.000 2.798 134 F HA 0.151 4.675 4.527 -0.004 0.000 0.328 134 F C 1.984 177.763 175.800 -0.035 0.000 1.098 134 F CA -0.488 57.509 58.000 -0.005 0.000 1.172 134 F CB 0.217 39.206 39.000 -0.018 0.000 1.072 134 F HN -0.072 nan 8.300 nan 0.000 0.555 135 Q N 1.247 121.112 119.800 0.108 0.000 2.030 135 Q HA -0.208 4.130 4.340 -0.004 0.000 0.204 135 Q C 1.949 177.910 176.000 -0.065 0.000 0.986 135 Q CA 2.011 57.819 55.803 0.010 0.000 0.843 135 Q CB 0.111 28.887 28.738 0.064 0.000 0.904 135 Q HN 0.336 nan 8.270 nan 0.000 0.420 136 K N 0.043 120.455 120.400 0.020 0.000 2.020 136 K HA -0.201 4.117 4.320 -0.004 0.000 0.212 136 K C 2.076 178.651 176.600 -0.042 0.000 1.050 136 K CA 1.642 57.942 56.287 0.022 0.000 0.929 136 K CB -0.121 32.415 32.500 0.061 0.000 0.714 136 K HN 0.244 nan 8.250 nan 0.000 0.443 137 E N 0.618 120.816 120.200 -0.003 0.000 2.110 137 E HA -0.158 4.190 4.350 -0.004 0.000 0.193 137 E C 2.089 178.651 176.600 -0.063 0.000 0.988 137 E CA 1.131 57.527 56.400 -0.006 0.000 0.804 137 E CB -0.097 29.639 29.700 0.060 0.000 0.745 137 E HN 0.298 nan 8.360 nan 0.000 0.458 138 R N 0.407 120.857 120.500 -0.083 0.000 2.092 138 R HA -0.028 4.310 4.340 -0.004 0.000 0.231 138 R C 2.130 178.266 176.300 -0.273 0.000 1.119 138 R CA 0.855 56.869 56.100 -0.143 0.000 0.970 138 R CB 0.061 30.288 30.300 -0.122 0.000 0.864 138 R HN -0.074 nan 8.270 nan 0.000 0.440 139 K N -0.968 119.149 120.400 -0.472 0.000 2.334 139 K HA 0.105 4.423 4.320 -0.004 0.000 0.195 139 K C 0.925 177.152 176.600 -0.622 0.000 1.045 139 K CA 0.816 56.599 56.287 -0.840 0.000 1.004 139 K CB 0.823 32.114 32.500 -2.015 0.000 0.837 139 K HN 0.386 nan 8.250 nan 0.000 0.510 140 G N 1.542 110.144 108.800 -0.329 0.000 2.160 140 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.244 140 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.244 140 G C -0.370 174.561 174.900 0.051 0.000 1.022 140 G CA 0.006 45.042 45.100 -0.108 0.000 0.741 140 G HN 0.039 nan 8.290 nan 0.000 0.508 141 W N -0.564 120.718 121.300 -0.029 0.000 2.415 141 W HA 0.646 5.303 4.660 -0.004 0.000 0.355 141 W C 1.143 177.640 176.519 -0.037 0.000 1.161 141 W CA -1.120 56.198 57.345 -0.045 0.000 1.315 141 W CB 0.740 30.161 29.460 -0.065 0.000 1.261 141 W HN 0.066 nan 8.180 nan 0.000 0.636 142 K N 0.533 121.048 120.400 0.191 0.000 2.308 142 K HA 0.198 4.515 4.320 -0.004 0.000 0.197 142 K C 1.220 177.869 176.600 0.083 0.000 1.049 142 K CA 0.375 56.715 56.287 0.089 0.000 0.991 142 K CB 0.315 32.825 32.500 0.018 0.000 0.836 142 K HN 0.419 nan 8.250 nan 0.000 0.500 143 G N 0.870 109.713 108.800 0.071 0.000 2.568 143 G HA2 0.504 4.461 3.960 -0.004 0.000 0.293 143 G HA3 0.504 4.461 3.960 -0.004 0.000 0.293 143 G C -0.737 174.223 174.900 0.100 0.000 1.347 143 G CA -0.498 44.619 45.100 0.028 0.000 1.039 143 G HN -0.087 nan 8.290 nan 0.000 0.523 144 I N 0.080 120.674 120.570 0.040 0.000 2.582 144 I HA 0.412 4.579 4.170 -0.004 0.000 0.292 144 I C -1.185 174.928 176.117 -0.007 0.000 1.066 144 I CA -0.689 60.665 61.300 0.089 0.000 1.053 144 I CB 1.658 39.712 38.000 0.090 0.000 1.241 144 I HN 0.291 nan 8.210 nan 0.000 0.421 145 L N 7.670 128.918 121.223 0.040 0.000 2.356 145 L HA 0.720 5.058 4.340 -0.004 0.000 0.277 145 L C -1.128 175.762 176.870 0.033 0.000 0.996 145 L CA -0.379 54.434 54.840 -0.045 0.000 0.822 145 L CB 1.777 43.717 42.059 -0.198 0.000 1.256 145 L HN 0.282 nan 8.230 nan 0.000 0.413 146 V N 4.768 124.686 119.914 0.006 0.000 2.656 146 V HA 0.663 4.780 4.120 -0.004 0.000 0.307 146 V C -0.349 175.763 176.094 0.031 0.000 1.051 146 V CA -0.867 61.445 62.300 0.021 0.000 0.893 146 V CB 1.955 33.774 31.823 -0.007 0.000 0.999 146 V HN 0.634 nan 8.190 nan 0.000 0.426 147 K N 2.572 123.005 120.400 0.055 0.000 2.281 147 K HA 0.593 4.910 4.320 -0.004 0.000 0.242 147 K C -0.981 175.651 176.600 0.054 0.000 0.971 147 K CA -0.711 55.614 56.287 0.065 0.000 0.834 147 K CB 2.439 35.000 32.500 0.101 0.000 1.181 147 K HN 0.724 nan 8.250 nan 0.000 0.435 148 N N 1.719 120.448 118.700 0.048 0.000 2.269 148 N HA 0.404 5.142 4.740 -0.004 0.000 0.304 148 N C -2.567 172.970 175.510 0.044 0.000 1.072 148 N CA -1.453 51.622 53.050 0.041 0.000 0.802 148 N CB 2.393 40.898 38.487 0.030 0.000 1.348 148 N HN 0.274 nan 8.380 nan 0.000 0.484 149 P HA -0.021 nan 4.420 nan 0.000 0.277 149 P C -0.956 176.365 177.300 0.036 0.000 1.271 149 P CA -0.386 62.739 63.100 0.041 0.000 0.795 149 P CB 0.608 32.332 31.700 0.040 0.000 1.101 150 N N 0.341 119.062 118.700 0.035 0.000 2.356 150 N HA -0.084 4.653 4.740 -0.004 0.000 0.252 150 N C 1.505 177.041 175.510 0.045 0.000 1.241 150 N CA 0.122 53.193 53.050 0.036 0.000 0.861 150 N CB 0.378 38.883 38.487 0.030 0.000 1.075 150 N HN 0.554 nan 8.380 nan 0.000 0.461 151 C N 2.312 121.643 119.300 0.051 0.000 2.391 151 C HA -0.142 4.316 4.460 -0.004 0.000 0.276 151 C C 2.407 177.453 174.990 0.093 0.000 1.217 151 C CA 1.438 60.486 59.018 0.050 0.000 1.766 151 C CB -1.589 26.164 27.740 0.022 0.000 2.046 151 C HN 0.795 nan 8.230 nan 0.000 0.475 152 T N 1.812 116.457 114.554 0.152 0.000 2.737 152 T HA 0.026 4.373 4.350 -0.004 0.000 0.265 152 T C 2.427 177.170 174.700 0.071 0.000 1.038 152 T CA 2.045 64.236 62.100 0.151 0.000 1.144 152 T CB -0.735 68.187 68.868 0.089 0.000 0.866 152 T HN 0.809 nan 8.240 nan 0.000 0.434 153 A N 1.782 124.631 122.820 0.048 0.000 1.892 153 A HA 0.031 4.348 4.320 -0.004 0.000 0.218 153 A C 2.690 180.293 177.584 0.032 0.000 1.188 153 A CA 2.126 54.182 52.037 0.032 0.000 0.631 153 A CB -1.316 17.700 19.000 0.028 0.000 0.822 153 A HN 0.520 nan 8.150 nan 0.000 0.447 154 A N -0.092 122.750 122.820 0.037 0.000 1.892 154 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 154 A C 2.157 179.761 177.584 0.033 0.000 1.188 154 A CA 1.793 53.850 52.037 0.034 0.000 0.631 154 A CB -0.688 18.332 19.000 0.033 0.000 0.822 154 A HN 0.543 nan 8.150 nan 0.000 0.447 155 I N -0.864 119.729 120.570 0.038 0.000 2.202 155 I HA -0.257 3.910 4.170 -0.004 0.000 0.242 155 I C 2.613 178.745 176.117 0.026 0.000 1.091 155 I CA 1.152 62.474 61.300 0.037 0.000 1.368 155 I CB -0.370 37.662 38.000 0.052 0.000 1.058 155 I HN 0.274 nan 8.210 nan 0.000 0.410 156 M N 0.607 120.222 119.600 0.025 0.000 2.117 156 M HA -0.155 4.322 4.480 -0.004 0.000 0.262 156 M C 2.719 179.014 176.300 -0.007 0.000 1.065 156 M CA 2.039 57.345 55.300 0.009 0.000 1.114 156 M CB -1.564 31.041 32.600 0.009 0.000 1.361 156 M HN 0.389 nan 8.290 nan 0.000 0.408 157 S N 0.248 115.947 115.700 -0.003 0.000 2.419 157 S HA -0.151 4.316 4.470 -0.004 0.000 0.235 157 S C 1.975 176.549 174.600 -0.044 0.000 1.019 157 S CA 1.003 59.193 58.200 -0.017 0.000 0.982 157 S CB -0.326 62.873 63.200 -0.002 0.000 0.789 157 S HN 0.280 nan 8.310 nan 0.000 0.490 158 M N 2.469 122.052 119.600 -0.028 0.000 2.115 158 M HA -0.024 4.454 4.480 -0.004 0.000 0.258 158 M C -0.448 175.751 176.300 -0.169 0.000 1.071 158 M CA 1.612 56.881 55.300 -0.053 0.000 1.100 158 M CB -2.751 29.855 32.600 0.011 0.000 1.292 158 M HN 0.308 nan 8.290 nan 0.000 0.415 159 P HA -0.055 nan 4.420 nan 0.000 0.221 159 P C 1.856 179.062 177.300 -0.157 0.000 1.150 159 P CA 1.288 64.301 63.100 -0.145 0.000 0.800 159 P CB -0.141 31.515 31.700 -0.073 0.000 0.787 160 I N -0.283 120.216 120.570 -0.119 0.000 2.394 160 I HA -0.202 3.966 4.170 -0.004 0.000 0.251 160 I C 2.613 178.656 176.117 -0.124 0.000 1.136 160 I CA 1.148 62.389 61.300 -0.097 0.000 1.425 160 I CB -0.369 37.596 38.000 -0.058 0.000 1.079 160 I HN -0.068 nan 8.210 nan 0.000 0.425 161 K N 2.277 122.572 120.400 -0.175 0.000 1.991 161 K HA -0.136 4.181 4.320 -0.004 0.000 0.212 161 K C -0.757 175.719 176.600 -0.207 0.000 1.049 161 K CA 1.797 57.977 56.287 -0.179 0.000 0.932 161 K CB -1.543 30.838 32.500 -0.198 0.000 0.717 161 K HN 0.139 nan 8.250 nan 0.000 0.441 162 P HA -0.068 nan 4.420 nan 0.000 0.239 162 P C -0.059 177.164 177.300 -0.128 0.000 1.184 162 P CA 1.056 64.001 63.100 -0.260 0.000 0.760 162 P CB 0.071 31.507 31.700 -0.440 0.000 0.884 163 L N -1.295 119.856 121.223 -0.120 0.000 3.366 163 L HA 0.239 4.576 4.340 -0.004 0.000 0.304 163 L C 1.742 178.578 176.870 -0.057 0.000 1.292 163 L CA -0.367 54.428 54.840 -0.075 0.000 1.012 163 L CB 0.064 42.078 42.059 -0.075 0.000 1.414 163 L HN -0.200 nan 8.230 nan 0.000 0.603 164 I N 0.697 121.235 120.570 -0.054 0.000 2.335 164 I HA -0.223 3.944 4.170 -0.004 0.000 0.251 164 I C 2.398 178.501 176.117 -0.022 0.000 1.129 164 I CA 1.688 62.967 61.300 -0.035 0.000 1.402 164 I CB -0.040 37.944 38.000 -0.027 0.000 1.069 164 I HN 0.278 nan 8.210 nan 0.000 0.424 165 E N 0.755 120.943 120.200 -0.020 0.000 2.077 165 E HA -0.191 4.157 4.350 -0.004 0.000 0.193 165 E C 2.199 178.789 176.600 -0.017 0.000 0.989 165 E CA 1.770 58.162 56.400 -0.014 0.000 0.800 165 E CB -0.224 29.469 29.700 -0.011 0.000 0.746 165 E HN 0.634 nan 8.360 nan 0.000 0.452 166 I N 0.192 120.748 120.570 -0.023 0.000 2.500 166 I HA -0.121 4.046 4.170 -0.004 0.000 0.252 166 I C 2.444 178.549 176.117 -0.020 0.000 1.142 166 I CA 0.724 62.009 61.300 -0.024 0.000 1.451 166 I CB -0.290 37.690 38.000 -0.033 0.000 1.093 166 I HN -0.006 nan 8.210 nan 0.000 0.430 167 A N 0.715 123.521 122.820 -0.022 0.000 1.969 167 A HA -0.146 4.171 4.320 -0.004 0.000 0.218 167 A C 2.338 179.914 177.584 -0.012 0.000 1.169 167 A CA 2.073 54.099 52.037 -0.019 0.000 0.635 167 A CB -0.919 18.066 19.000 -0.024 0.000 0.810 167 A HN 0.368 nan 8.150 nan 0.000 0.445 168 T N 0.075 114.622 114.554 -0.011 0.000 2.867 168 T HA -0.030 4.318 4.350 -0.004 0.000 0.268 168 T C 0.994 175.691 174.700 -0.005 0.000 1.057 168 T CA 1.293 63.389 62.100 -0.007 0.000 1.136 168 T CB -0.112 68.752 68.868 -0.006 0.000 0.874 168 T HN 0.465 nan 8.240 nan 0.000 0.466 169 K N 2.439 122.835 120.400 -0.007 0.000 3.016 169 K HA 0.362 4.680 4.320 -0.004 0.000 0.226 169 K C -0.438 176.160 176.600 -0.003 0.000 1.245 169 K CA -0.306 55.978 56.287 -0.005 0.000 1.174 169 K CB 0.306 32.803 32.500 -0.005 0.000 1.572 169 K HN 0.338 nan 8.250 nan 0.000 0.462 170 S N -0.620 115.079 115.700 -0.002 0.000 2.627 170 S HA 0.282 4.749 4.470 -0.004 0.000 0.268 170 S C -1.800 172.800 174.600 0.000 0.000 1.130 170 S CA -1.218 56.981 58.200 -0.000 0.000 0.819 170 S CB 1.185 64.384 63.200 -0.001 0.000 1.100 170 S HN 0.128 nan 8.310 nan 0.000 0.465 171 K N 1.405 121.807 120.400 0.002 0.000 2.248 171 K HA 0.627 4.944 4.320 -0.004 0.000 0.281 171 K C -1.061 175.540 176.600 0.002 0.000 1.054 171 K CA -0.691 55.598 56.287 0.002 0.000 0.903 171 K CB 0.049 32.551 32.500 0.003 0.000 1.077 171 K HN 0.668 nan 8.250 nan 0.000 0.474 172 I N 5.807 126.377 120.570 0.000 0.000 2.315 172 I HA 0.292 4.459 4.170 -0.004 0.000 0.291 172 I C -0.276 175.841 176.117 0.001 0.000 1.006 172 I CA -0.791 60.509 61.300 -0.001 0.000 1.265 172 I CB 0.934 38.932 38.000 -0.003 0.000 1.387 172 I HN 0.365 nan 8.210 nan 0.000 0.475 173 I N 7.888 128.459 120.570 0.001 0.000 2.355 173 I HA 0.470 4.638 4.170 -0.004 0.000 0.288 173 I C -0.089 176.028 176.117 0.000 0.000 0.999 173 I CA -0.456 60.845 61.300 0.001 0.000 1.163 173 I CB 1.288 39.289 38.000 0.002 0.000 1.316 173 I HN 0.447 nan 8.210 nan 0.000 0.454 174 I N 5.146 125.716 120.570 -0.001 0.000 2.498 174 I HA 0.387 4.554 4.170 -0.004 0.000 0.290 174 I C -0.105 176.009 176.117 -0.005 0.000 1.032 174 I CA -0.366 60.932 61.300 -0.003 0.000 1.073 174 I CB 2.468 40.465 38.000 -0.004 0.000 1.251 174 I HN 0.388 nan 8.210 nan 0.000 0.426 175 T N 3.226 117.776 114.554 -0.007 0.000 2.812 175 T HA 0.502 4.849 4.350 -0.004 0.000 0.282 175 T C -0.186 174.503 174.700 -0.018 0.000 0.990 175 T CA -0.583 61.510 62.100 -0.011 0.000 0.960 175 T CB 1.478 70.341 68.868 -0.008 0.000 0.948 175 T HN 0.734 nan 8.240 nan 0.000 0.438 176 T N 1.204 115.738 114.554 -0.033 0.000 2.856 176 T HA 0.716 5.064 4.350 -0.004 0.000 0.283 176 T C -0.840 173.817 174.700 -0.073 0.000 1.008 176 T CA -0.938 61.131 62.100 -0.052 0.000 0.997 176 T CB 0.915 69.739 68.868 -0.075 0.000 0.992 176 T HN 0.156 nan 8.240 nan 0.000 0.454 177 L N 3.301 124.483 121.223 -0.068 0.000 2.301 177 L HA 0.386 4.723 4.340 -0.004 0.000 0.278 177 L C 0.171 176.972 176.870 -0.115 0.000 1.022 177 L CA -0.115 54.684 54.840 -0.069 0.000 0.854 177 L CB 1.207 43.250 42.059 -0.026 0.000 1.226 177 L HN 0.731 nan 8.230 nan 0.000 0.429 178 Q N 2.302 121.968 119.800 -0.223 0.000 2.271 178 Q HA 0.726 5.063 4.340 -0.004 0.000 0.258 178 Q C 0.027 175.978 176.000 -0.081 0.000 0.936 178 Q CA -0.790 54.749 55.803 -0.440 0.000 0.909 178 Q CB 2.053 30.300 28.738 -0.819 0.000 1.253 178 Q HN 0.675 nan 8.270 nan 0.000 0.440 179 A N 2.145 125.097 122.820 0.221 0.000 2.448 179 A HA 0.072 4.390 4.320 -0.004 0.000 0.239 179 A C 1.191 178.845 177.584 0.117 0.000 1.080 179 A CA -0.370 51.765 52.037 0.164 0.000 0.779 179 A CB 0.314 19.411 19.000 0.161 0.000 1.026 179 A HN 0.691 nan 8.150 nan 0.000 0.499 180 V N 1.664 121.604 119.914 0.043 0.000 2.407 180 V HA -0.227 3.891 4.120 -0.004 0.000 0.248 180 V C 2.785 178.887 176.094 0.014 0.000 1.055 180 V CA 2.609 64.914 62.300 0.008 0.000 1.049 180 V CB -0.946 30.860 31.823 -0.028 0.000 0.662 180 V HN 1.140 nan 8.190 nan 0.000 0.455 181 S N 0.974 116.686 115.700 0.019 0.000 2.440 181 S HA -0.143 4.325 4.470 -0.004 0.000 0.238 181 S C 2.035 176.662 174.600 0.045 0.000 1.010 181 S CA 1.325 59.535 58.200 0.017 0.000 0.972 181 S CB -0.887 62.317 63.200 0.007 0.000 0.774 181 S HN 0.575 nan 8.310 nan 0.000 0.501 182 G N 1.084 109.950 108.800 0.111 0.000 2.470 182 G HA2 0.163 4.120 3.960 -0.004 0.000 0.220 182 G HA3 0.163 4.120 3.960 -0.004 0.000 0.220 182 G C 1.082 176.029 174.900 0.078 0.000 1.121 182 G CA 0.493 45.688 45.100 0.158 0.000 0.766 182 G HN 0.869 nan 8.290 nan 0.000 0.553 183 A N -0.224 122.622 122.820 0.044 0.000 2.577 183 A HA 0.620 4.938 4.320 -0.004 0.000 0.280 183 A C 1.171 178.770 177.584 0.025 0.000 1.331 183 A CA 0.837 52.886 52.037 0.020 0.000 0.935 183 A CB -0.617 18.383 19.000 0.000 0.000 1.082 183 A HN 1.687 nan 8.150 nan 0.000 0.525 184 G N -1.680 107.144 108.800 0.040 0.000 2.781 184 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.683 184 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.683 184 G C 0.219 175.167 174.900 0.081 0.000 1.390 184 G CA 0.051 45.190 45.100 0.064 0.000 0.850 184 G HN 0.636 nan 8.290 nan 0.000 0.557 185 Y N 0.954 121.248 120.300 -0.010 0.000 2.181 185 Y HA -0.032 4.516 4.550 -0.003 0.000 0.288 185 Y C 2.367 178.267 175.900 0.001 0.000 1.146 185 Y CA 2.640 60.733 58.100 -0.012 0.000 1.164 185 Y CB 0.099 38.543 38.460 -0.026 0.000 0.982 185 Y HN 0.540 nan 8.280 nan 0.000 0.515 186 N N -1.155 117.609 118.700 0.105 0.000 2.282 186 N HA 0.166 4.903 4.740 -0.004 0.000 0.240 186 N C 1.367 176.891 175.510 0.023 0.000 1.182 186 N CA 0.404 53.480 53.050 0.043 0.000 0.874 186 N CB 0.515 39.063 38.487 0.102 0.000 1.126 186 N HN 0.283 nan 8.380 nan 0.000 0.516 187 G N 0.324 109.132 108.800 0.014 0.000 2.448 187 G HA2 0.035 3.992 3.960 -0.004 0.000 0.218 187 G HA3 0.035 3.992 3.960 -0.004 0.000 0.218 187 G C 0.410 175.309 174.900 -0.000 0.000 1.135 187 G CA 0.520 45.626 45.100 0.010 0.000 0.784 187 G HN 0.215 nan 8.290 nan 0.000 0.543 188 I N 1.076 121.638 120.570 -0.014 0.000 2.498 188 I HA 0.271 4.439 4.170 -0.004 0.000 0.290 188 I C 0.101 176.215 176.117 -0.004 0.000 1.032 188 I CA -0.840 60.453 61.300 -0.012 0.000 1.073 188 I CB 2.370 40.356 38.000 -0.023 0.000 1.251 188 I HN 0.055 nan 8.210 nan 0.000 0.426 189 S N 4.699 120.407 115.700 0.012 0.000 2.603 189 S HA 0.205 4.672 4.470 -0.004 0.000 0.268 189 S C 0.853 175.494 174.600 0.068 0.000 1.317 189 S CA -0.345 57.884 58.200 0.047 0.000 1.012 189 S CB 0.887 64.117 63.200 0.049 0.000 0.926 189 S HN 0.621 nan 8.310 nan 0.000 0.539 190 F N 2.002 121.931 119.950 -0.036 0.000 2.134 190 F HA -0.065 4.460 4.527 -0.002 0.000 0.299 190 F C 2.100 177.887 175.800 -0.022 0.000 1.097 190 F CA 1.603 59.583 58.000 -0.034 0.000 1.264 190 F CB -0.331 38.651 39.000 -0.030 0.000 1.001 190 F HN 0.469 nan 8.300 nan 0.000 0.479 191 M N 0.175 119.761 119.600 -0.022 0.000 2.229 191 M HA -0.071 4.406 4.480 -0.004 0.000 0.264 191 M C 2.440 178.656 176.300 -0.140 0.000 1.063 191 M CA 1.448 56.682 55.300 -0.111 0.000 1.114 191 M CB -1.866 30.747 32.600 0.022 0.000 1.387 191 M HN 0.335 nan 8.290 nan 0.000 0.420 192 A N -0.768 121.998 122.820 -0.090 0.000 2.016 192 A HA -0.038 4.279 4.320 -0.004 0.000 0.217 192 A C 2.109 179.632 177.584 -0.102 0.000 1.162 192 A CA 1.166 53.159 52.037 -0.074 0.000 0.662 192 A CB -0.271 18.707 19.000 -0.035 0.000 0.812 192 A HN 0.405 nan 8.150 nan 0.000 0.450 193 I N -0.762 119.720 120.570 -0.146 0.000 4.124 193 I HA 0.136 4.304 4.170 -0.004 0.000 0.311 193 I C 0.339 176.340 176.117 -0.194 0.000 1.259 193 I CA 0.187 61.404 61.300 -0.138 0.000 1.315 193 I CB 0.195 38.141 38.000 -0.090 0.000 1.223 193 I HN 0.306 nan 8.210 nan 0.000 0.441 194 E N 1.372 121.363 120.200 -0.348 0.000 2.529 194 E HA 0.316 4.664 4.350 -0.004 0.000 0.259 194 E C 1.116 177.565 176.600 -0.251 0.000 0.966 194 E CA 0.588 56.767 56.400 -0.369 0.000 0.937 194 E CB -0.481 28.747 29.700 -0.786 0.000 0.923 194 E HN 0.479 nan 8.360 nan 0.000 0.468 195 G N 2.375 111.088 108.800 -0.145 0.000 2.203 195 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.263 195 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.263 195 G C -0.018 174.831 174.900 -0.086 0.000 1.012 195 G CA 0.561 45.603 45.100 -0.096 0.000 0.749 195 G HN 0.872 nan 8.290 nan 0.000 0.512 196 N N -1.097 117.549 118.700 -0.090 0.000 2.697 196 N HA 0.787 5.524 4.740 -0.004 0.000 0.272 196 N C -1.004 174.474 175.510 -0.053 0.000 1.381 196 N CA -0.966 52.041 53.050 -0.070 0.000 0.797 196 N CB 1.233 39.670 38.487 -0.083 0.000 1.523 196 N HN -0.005 nan 8.380 nan 0.000 0.518 197 I N 1.556 122.102 120.570 -0.040 0.000 2.607 197 I HA 0.417 4.584 4.170 -0.004 0.000 0.290 197 I C -0.938 175.168 176.117 -0.019 0.000 1.129 197 I CA -0.307 60.976 61.300 -0.029 0.000 1.042 197 I CB 1.642 39.629 38.000 -0.022 0.000 1.242 197 I HN 0.541 nan 8.210 nan 0.000 0.421 198 I N 7.471 128.034 120.570 -0.012 0.000 2.437 198 I HA 0.236 4.404 4.170 -0.004 0.000 0.279 198 I C -1.769 174.366 176.117 0.030 0.000 1.028 198 I CA -1.456 59.852 61.300 0.012 0.000 1.142 198 I CB 2.096 40.104 38.000 0.013 0.000 1.266 198 I HN 0.279 nan 8.210 nan 0.000 0.461 199 P HA -0.072 nan 4.420 nan 0.000 0.286 199 P C -0.886 176.505 177.300 0.153 0.000 1.577 199 P CA 0.652 63.788 63.100 0.061 0.000 0.805 199 P CB -0.382 31.340 31.700 0.038 0.000 1.706 200 Y N -0.045 120.234 120.300 -0.034 0.000 2.521 200 Y HA 0.493 5.040 4.550 -0.005 0.000 0.328 200 Y C -1.740 174.139 175.900 -0.034 0.000 1.151 200 Y CA -1.437 56.644 58.100 -0.031 0.000 1.054 200 Y CB 1.288 39.733 38.460 -0.025 0.000 1.338 200 Y HN -0.176 nan 8.280 nan 0.000 0.453 201 I N 5.690 125.818 120.570 -0.736 0.000 2.560 201 I HA 0.200 4.368 4.170 -0.004 0.000 0.283 201 I C -0.978 174.655 176.117 -0.807 0.000 1.115 201 I CA -1.074 59.866 61.300 -0.600 0.000 1.066 201 I CB 1.758 39.582 38.000 -0.293 0.000 1.221 201 I HN 0.501 nan 8.210 nan 0.000 0.450 202 K N 4.652 124.551 120.400 -0.834 0.000 2.434 202 K HA -0.012 4.305 4.320 -0.004 0.000 0.266 202 K C 1.298 177.755 176.600 -0.238 0.000 1.096 202 K CA 1.787 57.789 56.287 -0.474 0.000 1.182 202 K CB -0.134 32.260 32.500 -0.178 0.000 0.813 202 K HN 0.868 nan 8.250 nan 0.000 0.490 203 G N 3.181 111.902 108.800 -0.133 0.000 2.228 203 G HA2 -0.431 3.527 3.960 -0.004 0.000 0.270 203 G HA3 -0.431 3.527 3.960 -0.004 0.000 0.270 203 G C 1.014 175.873 174.900 -0.067 0.000 0.976 203 G CA 0.959 46.023 45.100 -0.059 0.000 0.636 203 G HN 0.723 nan 8.290 nan 0.000 0.542 204 E N 0.752 120.882 120.200 -0.117 0.000 2.085 204 E HA -0.080 4.268 4.350 -0.004 0.000 0.194 204 E C 2.263 178.832 176.600 -0.052 0.000 0.994 204 E CA 2.137 58.483 56.400 -0.089 0.000 0.801 204 E CB -0.310 29.311 29.700 -0.132 0.000 0.743 204 E HN 0.751 nan 8.360 nan 0.000 0.453 205 E N -0.175 119.999 120.200 -0.042 0.000 2.077 205 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 205 E C 1.806 178.405 176.600 -0.001 0.000 0.989 205 E CA 1.237 57.630 56.400 -0.012 0.000 0.800 205 E CB -0.153 29.555 29.700 0.013 0.000 0.746 205 E HN 0.311 nan 8.360 nan 0.000 0.452 206 D N 0.770 121.172 120.400 0.003 0.000 2.097 206 D HA -0.139 4.498 4.640 -0.004 0.000 0.195 206 D C 1.685 177.987 176.300 0.004 0.000 0.989 206 D CA 1.219 55.223 54.000 0.007 0.000 0.827 206 D CB 0.173 40.980 40.800 0.011 0.000 0.966 206 D HN -0.026 nan 8.370 nan 0.000 0.456 207 K N -0.124 120.275 120.400 -0.002 0.000 2.032 207 K HA -0.115 4.203 4.320 -0.004 0.000 0.209 207 K C 2.303 178.907 176.600 0.007 0.000 1.048 207 K CA 1.106 57.394 56.287 0.002 0.000 0.927 207 K CB -0.175 32.324 32.500 -0.002 0.000 0.712 207 K HN 0.259 nan 8.250 nan 0.000 0.441 208 I N 1.067 121.638 120.570 0.002 0.000 2.127 208 I HA -0.335 3.833 4.170 -0.004 0.000 0.241 208 I C 2.580 178.701 176.117 0.007 0.000 1.075 208 I CA 1.365 62.668 61.300 0.005 0.000 1.334 208 I CB -0.504 37.495 38.000 -0.002 0.000 1.040 208 I HN 0.199 nan 8.210 nan 0.000 0.405 209 A N 0.847 123.670 122.820 0.006 0.000 1.858 209 A HA -0.235 4.082 4.320 -0.004 0.000 0.216 209 A C 2.346 179.936 177.584 0.010 0.000 1.190 209 A CA 1.807 53.849 52.037 0.007 0.000 0.617 209 A CB -0.529 18.475 19.000 0.007 0.000 0.827 209 A HN 0.323 nan 8.150 nan 0.000 0.443 210 K N -0.483 119.924 120.400 0.012 0.000 2.026 210 K HA -0.160 4.158 4.320 -0.004 0.000 0.208 210 K C 2.036 178.649 176.600 0.021 0.000 1.048 210 K CA 1.684 57.980 56.287 0.015 0.000 0.929 210 K CB -0.238 32.271 32.500 0.014 0.000 0.713 210 K HN 0.609 nan 8.250 nan 0.000 0.439 211 E N 0.614 120.828 120.200 0.023 0.000 2.110 211 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 211 E C 1.900 178.519 176.600 0.031 0.000 0.988 211 E CA 0.598 57.017 56.400 0.031 0.000 0.804 211 E CB 0.012 29.730 29.700 0.031 0.000 0.745 211 E HN 0.053 nan 8.360 nan 0.000 0.458 212 L N 0.843 122.079 121.223 0.022 0.000 2.079 212 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 212 L C 2.280 179.163 176.870 0.022 0.000 1.081 212 L CA 1.789 56.639 54.840 0.017 0.000 0.752 212 L CB -0.989 41.076 42.059 0.009 0.000 0.896 212 L HN 0.117 nan 8.230 nan 0.000 0.433 213 T N -1.103 113.465 114.554 0.023 0.000 2.720 213 T HA -0.253 4.095 4.350 -0.004 0.000 0.268 213 T C 1.975 176.701 174.700 0.043 0.000 1.037 213 T CA 1.753 63.868 62.100 0.026 0.000 1.144 213 T CB -0.023 68.857 68.868 0.020 0.000 0.864 213 T HN 0.288 nan 8.240 nan 0.000 0.444 214 K N 0.422 120.855 120.400 0.055 0.000 2.137 214 K HA 0.153 4.471 4.320 -0.004 0.000 0.202 214 K C 2.212 178.898 176.600 0.143 0.000 1.052 214 K CA 0.537 56.877 56.287 0.089 0.000 0.961 214 K CB -0.152 32.395 32.500 0.079 0.000 0.741 214 K HN 0.244 nan 8.250 nan 0.000 0.452 215 L N 1.190 122.463 121.223 0.083 0.000 2.131 215 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 215 L C 1.498 178.375 176.870 0.011 0.000 1.092 215 L CA 0.975 55.838 54.840 0.039 0.000 0.759 215 L CB -0.236 41.834 42.059 0.018 0.000 0.903 215 L HN 0.271 nan 8.230 nan 0.000 0.435 216 N N -0.124 118.598 118.700 0.037 0.000 2.280 216 N HA 0.060 4.798 4.740 -0.004 0.000 0.192 216 N C 0.855 176.405 175.510 0.067 0.000 1.109 216 N CA 0.289 53.353 53.050 0.024 0.000 0.855 216 N CB 0.407 38.897 38.487 0.006 0.000 0.974 216 N HN 0.203 nan 8.380 nan 0.000 0.482 217 G N 0.723 109.606 108.800 0.137 0.000 2.716 217 G HA2 0.095 4.053 3.960 -0.004 0.000 0.251 217 G HA3 0.095 4.053 3.960 -0.004 0.000 0.251 217 G C -0.199 174.809 174.900 0.180 0.000 1.224 217 G CA -0.160 45.018 45.100 0.129 0.000 0.891 217 G HN 0.057 nan 8.290 nan 0.000 0.561 218 K N -0.372 120.067 120.400 0.065 0.000 2.413 218 K HA 0.362 4.680 4.320 -0.004 0.000 0.257 218 K C -0.924 175.637 176.600 -0.066 0.000 0.946 218 K CA -0.867 55.451 56.287 0.051 0.000 0.823 218 K CB 1.469 33.980 32.500 0.019 0.000 1.109 218 K HN 0.274 nan 8.250 nan 0.000 0.427 219 L N 4.594 125.758 121.223 -0.099 0.000 2.456 219 L HA 0.181 4.519 4.340 -0.004 0.000 0.277 219 L C -0.904 175.923 176.870 -0.071 0.000 1.124 219 L CA 0.875 55.616 54.840 -0.164 0.000 0.880 219 L CB 0.224 42.201 42.059 -0.138 0.000 1.192 219 L HN 0.528 nan 8.230 nan 0.000 0.463 220 E N 5.132 125.291 120.200 -0.068 0.000 2.235 220 E HA 0.263 4.610 4.350 -0.004 0.000 0.252 220 E C -0.633 175.944 176.600 -0.038 0.000 0.886 220 E CA -0.479 55.897 56.400 -0.040 0.000 0.767 220 E CB 0.966 30.644 29.700 -0.036 0.000 1.205 220 E HN 0.556 nan 8.360 nan 0.000 0.421 221 N N 3.645 122.333 118.700 -0.020 0.000 2.671 221 N HA -0.216 4.521 4.740 -0.004 0.000 0.261 221 N C -0.463 175.020 175.510 -0.044 0.000 1.053 221 N CA 0.672 53.709 53.050 -0.021 0.000 0.732 221 N CB -1.046 37.418 38.487 -0.038 0.000 0.887 221 N HN 0.672 nan 8.380 nan 0.000 0.546 222 N N -2.119 116.581 118.700 -0.000 0.000 2.741 222 N HA -0.217 4.521 4.740 -0.004 0.000 0.251 222 N C -0.833 174.648 175.510 -0.049 0.000 1.112 222 N CA 1.154 54.209 53.050 0.009 0.000 0.750 222 N CB -0.482 37.952 38.487 -0.089 0.000 1.119 222 N HN 0.622 nan 8.380 nan 0.000 0.561 223 Q N -0.084 119.675 119.800 -0.069 0.000 2.379 223 Q HA 0.509 4.847 4.340 -0.004 0.000 0.278 223 Q C -0.113 175.818 176.000 -0.115 0.000 1.068 223 Q CA -0.434 55.318 55.803 -0.085 0.000 0.816 223 Q CB 2.179 30.869 28.738 -0.080 0.000 1.387 223 Q HN 0.203 nan 8.270 nan 0.000 0.413 224 I N 2.774 123.264 120.570 -0.134 0.000 2.304 224 I HA 0.230 4.397 4.170 -0.004 0.000 0.291 224 I C -0.015 176.041 176.117 -0.102 0.000 1.018 224 I CA -0.695 60.494 61.300 -0.184 0.000 1.260 224 I CB 0.784 38.638 38.000 -0.243 0.000 1.390 224 I HN 0.319 nan 8.210 nan 0.000 0.475 225 I N 9.064 129.585 120.570 -0.082 0.000 2.322 225 I HA 0.244 4.411 4.170 -0.004 0.000 0.292 225 I C -2.090 174.014 176.117 -0.022 0.000 1.060 225 I CA -2.499 58.775 61.300 -0.043 0.000 1.309 225 I CB 0.233 38.213 38.000 -0.032 0.000 1.415 225 I HN 0.160 nan 8.210 nan 0.000 0.492 226 P HA 0.061 nan 4.420 nan 0.000 0.264 226 P C -0.225 177.080 177.300 0.009 0.000 1.193 226 P CA -0.075 63.028 63.100 0.005 0.000 0.763 226 P CB 0.627 32.328 31.700 0.002 0.000 0.810 227 A N 3.416 126.247 122.820 0.019 0.000 2.425 227 A HA 0.095 4.413 4.320 -0.004 0.000 0.249 227 A C 0.741 178.329 177.584 0.007 0.000 1.084 227 A CA -0.321 51.724 52.037 0.014 0.000 0.781 227 A CB -0.235 18.775 19.000 0.017 0.000 1.019 227 A HN 0.596 nan 8.150 nan 0.000 0.490 228 N N 2.979 121.681 118.700 0.003 0.000 2.549 228 N HA 0.132 4.869 4.740 -0.004 0.000 0.267 228 N C -1.246 174.265 175.510 0.001 0.000 1.182 228 N CA 0.237 53.288 53.050 0.001 0.000 1.019 228 N CB -0.290 38.196 38.487 -0.001 0.000 1.380 228 N HN 0.562 nan 8.380 nan 0.000 0.505 229 L N 2.600 123.824 121.223 0.002 0.000 2.337 229 L HA 0.212 4.550 4.340 -0.004 0.000 0.269 229 L C -0.186 176.685 176.870 0.001 0.000 1.018 229 L CA -0.859 53.982 54.840 0.001 0.000 0.876 229 L CB 1.208 43.267 42.059 0.001 0.000 1.236 229 L HN 0.263 nan 8.230 nan 0.000 0.436 230 D N 2.886 123.286 120.400 0.001 0.000 2.422 230 D HA 0.235 4.873 4.640 -0.004 0.000 0.227 230 D C -0.345 175.956 176.300 0.001 0.000 1.190 230 D CA 0.008 54.009 54.000 0.001 0.000 0.905 230 D CB 0.759 41.559 40.800 0.001 0.000 1.034 230 D HN 0.414 nan 8.370 nan 0.000 0.507 231 S N 1.654 117.355 115.700 0.002 0.000 2.526 231 S HA 0.677 5.144 4.470 -0.004 0.000 0.293 231 S C -0.283 174.319 174.600 0.003 0.000 1.092 231 S CA -0.918 57.283 58.200 0.002 0.000 0.980 231 S CB 1.832 65.033 63.200 0.001 0.000 1.048 231 S HN 0.200 nan 8.310 nan 0.000 0.483 232 T N 1.988 116.544 114.554 0.003 0.000 2.770 232 T HA 0.611 4.959 4.350 -0.004 0.000 0.283 232 T C -0.788 173.914 174.700 0.004 0.000 0.988 232 T CA -0.512 61.591 62.100 0.005 0.000 0.957 232 T CB 1.294 70.165 68.868 0.005 0.000 0.930 232 T HN 0.759 nan 8.240 nan 0.000 0.443 233 V N 3.818 123.736 119.914 0.006 0.000 2.680 233 V HA 0.786 4.904 4.120 -0.004 0.000 0.309 233 V C -0.751 175.347 176.094 0.007 0.000 1.052 233 V CA -0.262 62.040 62.300 0.003 0.000 0.908 233 V CB 2.285 34.107 31.823 -0.002 0.000 1.001 233 V HN 0.907 nan 8.190 nan 0.000 0.431 234 T N 4.873 119.428 114.554 0.002 0.000 2.847 234 T HA 0.439 4.787 4.350 -0.004 0.000 0.291 234 T C -0.523 174.172 174.700 -0.009 0.000 0.998 234 T CA -0.275 61.831 62.100 0.009 0.000 0.967 234 T CB 1.155 70.029 68.868 0.011 0.000 0.954 234 T HN 0.718 nan 8.240 nan 0.000 0.441 235 S N 3.664 119.355 115.700 -0.016 0.000 2.442 235 S HA 0.627 5.095 4.470 -0.004 0.000 0.297 235 S C -0.157 174.412 174.600 -0.051 0.000 1.131 235 S CA -0.692 57.473 58.200 -0.058 0.000 1.092 235 S CB 0.446 63.589 63.200 -0.095 0.000 0.998 235 S HN 0.548 nan 8.310 nan 0.000 0.478 236 I N 2.310 122.840 120.570 -0.066 0.000 2.608 236 I HA 0.476 4.644 4.170 -0.004 0.000 0.295 236 I C -0.045 176.025 176.117 -0.077 0.000 1.049 236 I CA -0.913 60.358 61.300 -0.050 0.000 1.063 236 I CB 2.013 39.995 38.000 -0.030 0.000 1.248 236 I HN 0.389 nan 8.210 nan 0.000 0.424 237 R N 4.908 125.372 120.500 -0.061 0.000 2.254 237 R HA 0.613 4.951 4.340 -0.004 0.000 0.318 237 R C -1.027 175.246 176.300 -0.046 0.000 1.031 237 R CA -0.376 55.686 56.100 -0.064 0.000 0.905 237 R CB 1.051 31.319 30.300 -0.054 0.000 1.050 237 R HN 0.537 nan 8.270 nan 0.000 0.456 238 V N 1.957 121.846 119.914 -0.041 0.000 2.960 238 V HA 0.682 4.799 4.120 -0.004 0.000 0.315 238 V C -2.314 173.766 176.094 -0.024 0.000 1.087 238 V CA -2.418 59.864 62.300 -0.030 0.000 0.982 238 V CB 1.951 33.761 31.823 -0.021 0.000 1.039 238 V HN 0.798 nan 8.190 nan 0.000 0.437 239 P HA 0.197 nan 4.420 nan 0.000 0.231 239 P C -0.107 177.189 177.300 -0.006 0.000 1.756 239 P CA 0.404 63.488 63.100 -0.027 0.000 0.990 239 P CB -0.395 31.279 31.700 -0.044 0.000 1.973 240 T N 0.921 115.476 114.554 0.003 0.000 2.863 240 T HA 0.309 4.657 4.350 -0.004 0.000 0.285 240 T C 1.429 176.138 174.700 0.016 0.000 1.009 240 T CA -0.565 61.544 62.100 0.015 0.000 0.989 240 T CB 2.086 70.971 68.868 0.028 0.000 1.004 240 T HN 0.095 nan 8.240 nan 0.000 0.455 241 R N 1.235 121.742 120.500 0.011 0.000 2.056 241 R HA 0.188 4.525 4.340 -0.004 0.000 0.227 241 R C 0.184 176.489 176.300 0.007 0.000 1.149 241 R CA 0.843 56.943 56.100 0.000 0.000 0.937 241 R CB 0.033 30.333 30.300 -0.000 0.000 0.835 241 R HN 0.341 nan 8.270 nan 0.000 0.430 242 V N -0.791 119.128 119.914 0.008 0.000 2.876 242 V HA 0.662 4.780 4.120 -0.004 0.000 0.312 242 V C -0.408 175.686 176.094 -0.000 0.000 1.085 242 V CA -0.640 61.655 62.300 -0.009 0.000 0.945 242 V CB 1.743 33.553 31.823 -0.023 0.000 1.017 242 V HN 0.699 nan 8.190 nan 0.000 0.428 243 G N 2.218 111.000 108.800 -0.029 0.000 3.438 243 G HA2 0.027 3.985 3.960 -0.004 0.000 0.684 243 G HA3 0.027 3.985 3.960 -0.004 0.000 0.684 243 G C -1.169 173.817 174.900 0.145 0.000 1.192 243 G CA -0.942 44.161 45.100 0.005 0.000 1.013 243 G HN 0.848 nan 8.290 nan 0.000 0.530 244 H N 1.505 120.573 119.070 -0.003 0.000 2.517 244 H HA 0.665 5.218 4.556 -0.004 0.000 0.317 244 H C 0.723 176.049 175.328 -0.003 0.000 1.080 244 H CA -0.456 55.589 56.048 -0.006 0.000 1.301 244 H CB 1.575 31.333 29.762 -0.007 0.000 1.425 244 H HN 0.770 nan 8.280 nan 0.000 0.471 245 M N 2.263 121.923 119.600 0.100 0.000 2.423 245 M HA 0.594 5.071 4.480 -0.004 0.000 0.335 245 M C -0.255 176.060 176.300 0.025 0.000 1.177 245 M CA -0.527 54.803 55.300 0.050 0.000 1.038 245 M CB 1.410 34.028 32.600 0.030 0.000 1.641 245 M HN 0.702 nan 8.290 nan 0.000 0.455 246 G N 2.613 111.426 108.800 0.021 0.000 2.617 246 G HA2 0.620 4.578 3.960 -0.004 0.000 0.306 246 G HA3 0.620 4.578 3.960 -0.004 0.000 0.306 246 G C -1.920 172.983 174.900 0.005 0.000 1.360 246 G CA -0.500 44.605 45.100 0.008 0.000 0.983 246 G HN 0.610 nan 8.290 nan 0.000 0.496 247 V N 3.489 123.403 119.914 0.001 0.000 2.334 247 V HA 0.421 4.539 4.120 -0.004 0.000 0.281 247 V C -0.115 175.979 176.094 0.000 0.000 1.016 247 V CA -0.496 61.805 62.300 0.001 0.000 0.832 247 V CB 0.980 32.803 31.823 0.000 0.000 0.999 247 V HN 0.601 nan 8.190 nan 0.000 0.439 248 I N 4.757 125.328 120.570 0.001 0.000 2.362 248 I HA 0.445 4.613 4.170 -0.004 0.000 0.289 248 I C -0.440 175.679 176.117 0.002 0.000 0.994 248 I CA -0.405 60.895 61.300 -0.001 0.000 1.158 248 I CB 1.686 39.683 38.000 -0.005 0.000 1.315 248 I HN 0.569 nan 8.210 nan 0.000 0.451 249 N N 7.040 125.741 118.700 0.003 0.000 2.479 249 N HA 0.475 5.213 4.740 -0.004 0.000 0.261 249 N C -0.850 174.664 175.510 0.007 0.000 0.979 249 N CA -0.376 52.679 53.050 0.008 0.000 0.930 249 N CB 1.661 40.154 38.487 0.009 0.000 1.172 249 N HN 0.457 nan 8.380 nan 0.000 0.499 250 I N 2.514 123.089 120.570 0.008 0.000 2.287 250 I HA 0.183 4.351 4.170 -0.004 0.000 0.290 250 I C -0.382 175.744 176.117 0.015 0.000 1.069 250 I CA -0.752 60.551 61.300 0.005 0.000 1.237 250 I CB 0.648 38.645 38.000 -0.004 0.000 1.418 250 I HN 0.157 nan 8.210 nan 0.000 0.481 251 V N 5.860 125.782 119.914 0.013 0.000 2.353 251 V HA 0.321 4.438 4.120 -0.004 0.000 0.264 251 V C 0.330 176.434 176.094 0.016 0.000 1.049 251 V CA 0.113 62.424 62.300 0.018 0.000 0.896 251 V CB 0.670 32.502 31.823 0.014 0.000 1.025 251 V HN 0.805 nan 8.190 nan 0.000 0.475 252 T N 3.067 117.634 114.554 0.022 0.000 2.787 252 T HA 0.374 4.721 4.350 -0.004 0.000 0.297 252 T C 0.333 175.048 174.700 0.026 0.000 1.221 252 T CA -0.528 61.582 62.100 0.016 0.000 1.006 252 T CB 1.714 70.586 68.868 0.005 0.000 1.328 252 T HN 0.538 nan 8.240 nan 0.000 0.509 253 N N 0.489 119.200 118.700 0.018 0.000 2.236 253 N HA 0.192 4.930 4.740 -0.004 0.000 0.196 253 N C -0.234 175.285 175.510 0.016 0.000 1.114 253 N CA -0.281 52.783 53.050 0.024 0.000 0.859 253 N CB 0.345 38.842 38.487 0.017 0.000 0.982 253 N HN 0.443 nan 8.380 nan 0.000 0.493 254 E N 1.166 121.367 120.200 0.002 0.000 2.422 254 E HA 0.054 4.401 4.350 -0.004 0.000 0.260 254 E C 0.257 176.839 176.600 -0.029 0.000 1.108 254 E CA 0.053 56.446 56.400 -0.012 0.000 0.943 254 E CB 0.598 30.286 29.700 -0.020 0.000 0.961 254 E HN 0.053 nan 8.360 nan 0.000 0.443 255 R N 0.912 121.389 120.500 -0.038 0.000 2.537 255 R HA 0.256 4.593 4.340 -0.004 0.000 0.280 255 R C -0.109 176.108 176.300 -0.138 0.000 1.058 255 R CA 0.221 56.282 56.100 -0.065 0.000 1.057 255 R CB 0.052 30.327 30.300 -0.041 0.000 0.973 255 R HN 0.379 nan 8.270 nan 0.000 0.438 256 I N 2.334 122.735 120.570 -0.281 0.000 2.411 256 I HA 0.224 4.392 4.170 -0.004 0.000 0.284 256 I C -0.222 175.691 176.117 -0.340 0.000 1.012 256 I CA -0.560 60.493 61.300 -0.413 0.000 1.119 256 I CB 1.513 39.008 38.000 -0.842 0.000 1.261 256 I HN 0.430 nan 8.210 nan 0.000 0.448 257 N N 6.726 125.325 118.700 -0.168 0.000 2.558 257 N HA 0.233 4.971 4.740 -0.004 0.000 0.242 257 N C 0.680 176.154 175.510 -0.059 0.000 0.979 257 N CA -0.317 52.681 53.050 -0.087 0.000 0.931 257 N CB 1.239 39.697 38.487 -0.049 0.000 1.122 257 N HN 0.483 nan 8.380 nan 0.000 0.508 258 I N 2.599 123.147 120.570 -0.035 0.000 2.163 258 I HA -0.222 3.946 4.170 -0.004 0.000 0.243 258 I C 2.108 178.225 176.117 0.000 0.000 1.085 258 I CA 1.305 62.602 61.300 -0.006 0.000 1.347 258 I CB -0.032 37.985 38.000 0.030 0.000 1.044 258 I HN 0.519 nan 8.210 nan 0.000 0.408 259 E N -0.220 119.983 120.200 0.005 0.000 2.153 259 E HA -0.240 4.107 4.350 -0.004 0.000 0.194 259 E C 2.093 178.695 176.600 0.005 0.000 0.988 259 E CA 0.902 57.307 56.400 0.008 0.000 0.811 259 E CB -0.172 29.534 29.700 0.010 0.000 0.746 259 E HN 0.477 nan 8.360 nan 0.000 0.466 260 E N 0.977 121.175 120.200 -0.003 0.000 2.046 260 E HA -0.057 4.290 4.350 -0.004 0.000 0.190 260 E C 2.076 178.674 176.600 -0.003 0.000 0.982 260 E CA 0.726 57.125 56.400 -0.003 0.000 0.800 260 E CB -0.311 29.383 29.700 -0.011 0.000 0.756 260 E HN 0.215 nan 8.360 nan 0.000 0.449 261 I N 0.554 121.116 120.570 -0.013 0.000 2.208 261 I HA -0.290 3.877 4.170 -0.004 0.000 0.245 261 I C 2.277 178.392 176.117 -0.003 0.000 1.097 261 I CA 1.331 62.622 61.300 -0.016 0.000 1.363 261 I CB -0.254 37.730 38.000 -0.028 0.000 1.051 261 I HN 0.086 nan 8.210 nan 0.000 0.413 262 K N 0.552 120.954 120.400 0.003 0.000 2.097 262 K HA -0.181 4.136 4.320 -0.004 0.000 0.205 262 K C 2.186 178.799 176.600 0.021 0.000 1.050 262 K CA 1.101 57.395 56.287 0.012 0.000 0.938 262 K CB -0.090 32.418 32.500 0.014 0.000 0.718 262 K HN 0.231 nan 8.250 nan 0.000 0.442 263 K N 0.435 120.847 120.400 0.021 0.000 2.001 263 K HA -0.099 4.219 4.320 -0.004 0.000 0.208 263 K C 2.124 178.750 176.600 0.043 0.000 1.048 263 K CA 1.656 57.960 56.287 0.029 0.000 0.932 263 K CB -0.054 32.461 32.500 0.024 0.000 0.715 263 K HN 0.076 nan 8.250 nan 0.000 0.437 264 T N 2.269 116.845 114.554 0.037 0.000 2.665 264 T HA -0.178 4.169 4.350 -0.004 0.000 0.268 264 T C 1.854 176.599 174.700 0.075 0.000 1.035 264 T CA 1.410 63.541 62.100 0.052 0.000 1.151 264 T CB -0.230 68.651 68.868 0.022 0.000 0.862 264 T HN 0.144 nan 8.240 nan 0.000 0.438 265 L N 1.079 122.327 121.223 0.040 0.000 2.056 265 L HA -0.093 4.245 4.340 -0.004 0.000 0.207 265 L C 2.717 179.648 176.870 0.102 0.000 1.078 265 L CA 1.388 56.254 54.840 0.044 0.000 0.749 265 L CB -0.566 41.497 42.059 0.006 0.000 0.901 265 L HN 0.416 nan 8.230 nan 0.000 0.433 266 K N -0.343 120.104 120.400 0.078 0.000 2.288 266 K HA -0.097 4.221 4.320 -0.004 0.000 0.201 266 K C 0.984 177.637 176.600 0.089 0.000 1.048 266 K CA 1.461 57.794 56.287 0.077 0.000 0.956 266 K CB -0.297 32.232 32.500 0.049 0.000 0.746 266 K HN 0.415 nan 8.250 nan 0.000 0.461 267 N N 0.053 118.816 118.700 0.104 0.000 2.230 267 N HA 0.068 4.806 4.740 -0.004 0.000 0.202 267 N C -0.826 174.761 175.510 0.129 0.000 1.119 267 N CA -0.561 52.543 53.050 0.091 0.000 0.851 267 N CB 0.192 38.720 38.487 0.069 0.000 0.990 267 N HN 0.041 nan 8.380 nan 0.000 0.497 268 F N 2.892 122.854 119.950 0.019 0.000 2.578 268 F HA 0.160 4.685 4.527 -0.004 0.000 0.381 268 F C 0.063 175.880 175.800 0.028 0.000 1.069 268 F CA 0.222 58.236 58.000 0.025 0.000 1.231 268 F CB 0.240 39.255 39.000 0.024 0.000 1.086 268 F HN -0.220 nan 8.300 nan 0.000 0.564 269 K N 3.709 123.700 120.400 -0.682 0.000 2.556 269 K HA 0.547 4.864 4.320 -0.004 0.000 0.274 269 K C -1.227 175.019 176.600 -0.590 0.000 0.966 269 K CA -0.974 54.961 56.287 -0.587 0.000 0.865 269 K CB 2.248 34.606 32.500 -0.238 0.000 1.444 269 K HN 0.606 nan 8.250 nan 0.000 0.433 270 S N 0.114 115.578 115.700 -0.394 0.000 2.880 270 S HA 0.346 4.814 4.470 -0.004 0.000 0.308 270 S C 0.420 174.908 174.600 -0.187 0.000 1.195 270 S CA -0.744 57.340 58.200 -0.194 0.000 0.866 270 S CB 0.861 64.007 63.200 -0.089 0.000 1.254 270 S HN 0.677 nan 8.310 nan 0.000 0.571 271 L N 2.111 123.164 121.223 -0.283 0.000 2.051 271 L HA -0.001 4.337 4.340 -0.004 0.000 0.214 271 L C -1.194 175.478 176.870 -0.330 0.000 1.076 271 L CA 1.988 56.525 54.840 -0.505 0.000 0.758 271 L CB -1.016 40.287 42.059 -1.260 0.000 0.890 271 L HN 0.502 nan 8.230 nan 0.000 0.433 272 P HA -0.191 nan 4.420 nan 0.000 0.215 272 P C 1.258 178.490 177.300 -0.114 0.000 1.157 272 P CA 1.362 64.377 63.100 -0.141 0.000 0.868 272 P CB 0.062 31.715 31.700 -0.080 0.000 0.788 273 Q N -0.449 119.277 119.800 -0.124 0.000 2.020 273 Q HA -0.179 4.159 4.340 -0.004 0.000 0.202 273 Q C 2.322 178.263 176.000 -0.097 0.000 0.982 273 Q CA 1.666 57.408 55.803 -0.102 0.000 0.838 273 Q CB -1.107 27.559 28.738 -0.121 0.000 0.899 273 Q HN 0.361 nan 8.270 nan 0.000 0.423 274 Q N 0.205 119.933 119.800 -0.120 0.000 2.029 274 Q HA -0.178 4.160 4.340 -0.004 0.000 0.209 274 Q C 1.508 177.451 176.000 -0.095 0.000 0.999 274 Q CA 1.342 57.081 55.803 -0.105 0.000 0.857 274 Q CB -0.140 28.522 28.738 -0.127 0.000 0.926 274 Q HN 0.125 nan 8.270 nan 0.000 0.415 275 K N 0.665 120.996 120.400 -0.115 0.000 2.525 275 K HA 0.007 4.324 4.320 -0.004 0.000 0.192 275 K C -0.102 176.463 176.600 -0.059 0.000 1.029 275 K CA 0.227 56.459 56.287 -0.092 0.000 1.029 275 K CB -0.194 32.238 32.500 -0.113 0.000 0.814 275 K HN 0.250 nan 8.250 nan 0.000 0.503 276 N N 0.867 119.533 118.700 -0.056 0.000 2.725 276 N HA -0.179 4.558 4.740 -0.004 0.000 0.251 276 N C -0.814 174.689 175.510 -0.012 0.000 1.031 276 N CA 0.365 53.394 53.050 -0.035 0.000 0.720 276 N CB -1.741 36.728 38.487 -0.030 0.000 0.930 276 N HN 0.232 nan 8.380 nan 0.000 0.543 277 L N 0.313 121.531 121.223 -0.007 0.000 2.485 277 L HA 0.067 4.405 4.340 -0.004 0.000 0.275 277 L C -0.386 176.503 176.870 0.031 0.000 1.207 277 L CA -1.293 53.572 54.840 0.042 0.000 0.855 277 L CB 0.205 42.289 42.059 0.042 0.000 1.114 277 L HN 0.081 nan 8.230 nan 0.000 0.485 278 P HA -0.170 nan 4.420 nan 0.000 0.217 278 P C 0.972 178.251 177.300 -0.035 0.000 1.151 278 P CA 1.516 64.590 63.100 -0.043 0.000 0.849 278 P CB 0.100 31.680 31.700 -0.200 0.000 0.787 279 T N -1.161 113.401 114.554 0.014 0.000 3.122 279 T HA 0.379 4.726 4.350 -0.004 0.000 0.250 279 T C 0.878 175.587 174.700 0.014 0.000 1.067 279 T CA -0.104 62.008 62.100 0.020 0.000 0.966 279 T CB -0.093 68.806 68.868 0.052 0.000 1.002 279 T HN 0.129 nan 8.240 nan 0.000 0.542 280 A N 3.618 126.442 122.820 0.006 0.000 2.301 280 A HA 0.612 4.929 4.320 -0.004 0.000 0.298 280 A C -2.345 175.234 177.584 -0.007 0.000 1.185 280 A CA -1.674 50.362 52.037 -0.003 0.000 0.830 280 A CB 0.413 19.402 19.000 -0.018 0.000 1.112 280 A HN 0.098 nan 8.150 nan 0.000 0.508 281 P HA 0.262 nan 4.420 nan 0.000 0.279 281 P C -0.021 177.273 177.300 -0.011 0.000 1.239 281 P CA -0.352 62.747 63.100 -0.001 0.000 0.789 281 P CB 1.328 33.035 31.700 0.012 0.000 0.933 282 K N 0.771 121.164 120.400 -0.011 0.000 2.074 282 K HA -0.133 4.185 4.320 -0.004 0.000 0.209 282 K C 1.222 177.812 176.600 -0.016 0.000 1.048 282 K CA 1.614 57.891 56.287 -0.017 0.000 0.926 282 K CB -0.113 32.381 32.500 -0.011 0.000 0.713 282 K HN 0.506 nan 8.250 nan 0.000 0.444 283 Q N -0.213 119.588 119.800 0.001 0.000 2.401 283 Q HA 0.154 4.492 4.340 -0.004 0.000 0.260 283 Q C -2.110 173.914 176.000 0.041 0.000 1.034 283 Q CA -2.013 53.800 55.803 0.017 0.000 0.737 283 Q CB 1.451 30.204 28.738 0.026 0.000 1.227 283 Q HN -0.041 nan 8.270 nan 0.000 0.488 284 P HA -0.098 nan 4.420 nan 0.000 0.220 284 P C 0.034 177.419 177.300 0.142 0.000 1.148 284 P CA 1.071 64.234 63.100 0.105 0.000 0.803 284 P CB 0.611 32.392 31.700 0.134 0.000 0.782 285 I N 0.320 120.987 120.570 0.162 0.000 2.439 285 I HA 0.333 4.500 4.170 -0.004 0.000 0.285 285 I C 0.160 176.328 176.117 0.085 0.000 1.021 285 I CA -0.987 60.388 61.300 0.126 0.000 1.091 285 I CB 2.235 40.325 38.000 0.149 0.000 1.242 285 I HN -0.265 nan 8.210 nan 0.000 0.439 286 I N 6.527 127.131 120.570 0.057 0.000 2.359 286 I HA 0.392 4.559 4.170 -0.004 0.000 0.294 286 I C -0.368 175.770 176.117 0.035 0.000 0.987 286 I CA -0.822 60.503 61.300 0.043 0.000 1.225 286 I CB 2.039 40.059 38.000 0.033 0.000 1.366 286 I HN 0.192 nan 8.210 nan 0.000 0.466 287 V N 6.833 126.766 119.914 0.032 0.000 2.459 287 V HA 0.492 4.609 4.120 -0.004 0.000 0.295 287 V C 0.011 176.118 176.094 0.021 0.000 1.029 287 V CA -0.790 61.525 62.300 0.025 0.000 0.874 287 V CB 1.790 33.628 31.823 0.025 0.000 0.985 287 V HN 0.589 nan 8.190 nan 0.000 0.438 288 R N 2.376 122.887 120.500 0.018 0.000 2.460 288 R HA 0.422 4.759 4.340 -0.004 0.000 0.303 288 R C -0.173 176.136 176.300 0.015 0.000 0.968 288 R CA -0.555 55.555 56.100 0.016 0.000 0.889 288 R CB 1.732 32.041 30.300 0.015 0.000 1.123 288 R HN 0.654 nan 8.270 nan 0.000 0.455 289 D N 0.872 121.281 120.400 0.014 0.000 2.366 289 D HA -0.045 4.592 4.640 -0.004 0.000 0.205 289 D C 0.106 176.413 176.300 0.012 0.000 1.022 289 D CA 0.617 54.625 54.000 0.013 0.000 0.868 289 D CB 0.683 41.491 40.800 0.013 0.000 0.953 289 D HN 0.468 nan 8.370 nan 0.000 0.514 290 E N 1.276 121.483 120.200 0.011 0.000 2.354 290 E HA 0.044 4.391 4.350 -0.004 0.000 0.269 290 E C 0.578 177.184 176.600 0.010 0.000 1.036 290 E CA -0.135 56.271 56.400 0.010 0.000 0.876 290 E CB 1.703 31.409 29.700 0.010 0.000 1.009 290 E HN -0.175 nan 8.360 nan 0.000 0.416 291 E N 1.208 121.413 120.200 0.009 0.000 2.265 291 E HA -0.167 4.181 4.350 -0.004 0.000 0.196 291 E C 0.477 177.082 176.600 0.008 0.000 0.996 291 E CA 1.335 57.740 56.400 0.009 0.000 0.832 291 E CB 0.029 29.734 29.700 0.007 0.000 0.756 291 E HN 0.571 nan 8.360 nan 0.000 0.491 292 D N -0.435 119.970 120.400 0.008 0.000 2.460 292 D HA 0.032 4.670 4.640 -0.004 0.000 0.229 292 D C -0.105 176.201 176.300 0.009 0.000 1.170 292 D CA -0.146 53.859 54.000 0.008 0.000 0.827 292 D CB 0.072 40.876 40.800 0.007 0.000 0.973 292 D HN -0.128 nan 8.370 nan 0.000 0.496 293 R N 0.956 121.462 120.500 0.010 0.000 2.807 293 R HA 0.518 4.856 4.340 -0.004 0.000 0.276 293 R C -2.756 173.551 176.300 0.012 0.000 0.979 293 R CA -1.760 54.347 56.100 0.011 0.000 0.928 293 R CB 1.801 32.109 30.300 0.012 0.000 1.191 293 R HN 0.085 nan 8.270 nan 0.000 0.471 294 P HA 0.269 nan 4.420 nan 0.000 0.279 294 P C -1.161 176.148 177.300 0.014 0.000 1.252 294 P CA -0.542 62.567 63.100 0.015 0.000 0.811 294 P CB 1.296 33.006 31.700 0.017 0.000 1.035 295 Q N 1.459 121.267 119.800 0.014 0.000 2.323 295 Q HA 0.272 4.610 4.340 -0.004 0.000 0.271 295 Q C -1.993 174.016 176.000 0.015 0.000 1.048 295 Q CA -1.878 53.934 55.803 0.014 0.000 0.792 295 Q CB 2.187 30.933 28.738 0.012 0.000 1.280 295 Q HN 0.237 nan 8.270 nan 0.000 0.441 296 P HA -0.252 nan 4.420 nan 0.000 0.217 296 P C 1.147 178.456 177.300 0.014 0.000 1.162 296 P CA 1.621 64.731 63.100 0.018 0.000 0.901 296 P CB -0.035 31.678 31.700 0.022 0.000 0.793 297 I N -4.685 115.893 120.570 0.013 0.000 3.001 297 I HA -0.074 4.094 4.170 -0.004 0.000 0.268 297 I C 1.701 177.824 176.117 0.011 0.000 1.267 297 I CA 1.466 62.773 61.300 0.012 0.000 1.472 297 I CB -0.532 37.475 38.000 0.012 0.000 1.089 297 I HN -0.072 nan 8.210 nan 0.000 0.468 298 I N 0.955 121.532 120.570 0.011 0.000 2.947 298 I HA 0.019 4.187 4.170 -0.004 0.000 0.263 298 I C 1.432 177.556 176.117 0.011 0.000 1.130 298 I CA 0.534 61.841 61.300 0.011 0.000 1.448 298 I CB -0.094 37.912 38.000 0.011 0.000 1.222 298 I HN 0.116 nan 8.210 nan 0.000 0.453 299 D N 0.191 120.598 120.400 0.012 0.000 2.389 299 D HA 0.029 4.666 4.640 -0.004 0.000 0.206 299 D C 1.990 178.296 176.300 0.011 0.000 1.055 299 D CA 0.514 54.522 54.000 0.012 0.000 0.856 299 D CB 0.789 41.597 40.800 0.015 0.000 0.957 299 D HN 0.054 nan 8.370 nan 0.000 0.509 300 V N 1.686 121.605 119.914 0.009 0.000 2.828 300 V HA -0.162 3.956 4.120 -0.004 0.000 0.260 300 V C 1.251 177.345 176.094 0.000 0.000 1.101 300 V CA 1.472 63.774 62.300 0.004 0.000 1.123 300 V CB -0.324 31.499 31.823 0.000 0.000 0.704 300 V HN 0.138 nan 8.190 nan 0.000 0.493 301 N N 0.459 119.161 118.700 0.004 0.000 2.280 301 N HA 0.213 4.950 4.740 -0.004 0.000 0.192 301 N C 0.734 176.247 175.510 0.006 0.000 1.109 301 N CA 0.674 53.727 53.050 0.003 0.000 0.855 301 N CB 0.230 38.720 38.487 0.005 0.000 0.974 301 N HN 0.473 nan 8.380 nan 0.000 0.482 302 A N 1.714 124.539 122.820 0.009 0.000 2.592 302 A HA -0.109 4.208 4.320 -0.004 0.000 0.250 302 A C 0.460 178.051 177.584 0.011 0.000 1.017 302 A CA 0.399 52.443 52.037 0.012 0.000 0.794 302 A CB -0.579 18.431 19.000 0.016 0.000 0.917 302 A HN 0.446 nan 8.150 nan 0.000 0.515 303 E N 1.941 122.147 120.200 0.010 0.000 2.228 303 E HA -0.217 4.130 4.350 -0.004 0.000 0.213 303 E C 0.505 177.109 176.600 0.007 0.000 1.282 303 E CA 0.563 56.968 56.400 0.008 0.000 0.707 303 E CB -1.785 27.922 29.700 0.011 0.000 1.150 303 E HN 1.141 nan 8.360 nan 0.000 0.362 304 S N -1.998 113.705 115.700 0.005 0.000 3.561 304 S HA -0.247 4.221 4.470 -0.004 0.000 0.318 304 S C 1.117 175.719 174.600 0.003 0.000 1.181 304 S CA 1.496 59.698 58.200 0.004 0.000 0.916 304 S CB -1.479 61.723 63.200 0.004 0.000 0.966 304 S HN 1.461 nan 8.310 nan 0.000 0.550 305 G N -0.517 108.284 108.800 0.003 0.000 2.143 305 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.249 305 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.249 305 G C 0.465 175.367 174.900 0.003 0.000 0.981 305 G CA 0.603 45.702 45.100 -0.001 0.000 0.665 305 G HN 0.474 nan 8.290 nan 0.000 0.528 306 M N -0.116 119.490 119.600 0.010 0.000 2.514 306 M HA 0.444 4.921 4.480 -0.004 0.000 0.258 306 M C 1.511 177.828 176.300 0.028 0.000 1.159 306 M CA 0.918 56.229 55.300 0.017 0.000 1.116 306 M CB -0.109 32.501 32.600 0.017 0.000 1.333 306 M HN 0.661 nan 8.290 nan 0.000 0.487 307 A N 1.452 124.288 122.820 0.028 0.000 2.310 307 A HA 0.573 4.891 4.320 -0.004 0.000 0.299 307 A C 0.157 177.763 177.584 0.036 0.000 1.147 307 A CA -0.620 51.441 52.037 0.039 0.000 0.818 307 A CB 0.551 19.572 19.000 0.035 0.000 1.096 307 A HN 0.186 nan 8.150 nan 0.000 0.495 308 V N 0.173 120.115 119.914 0.046 0.000 2.837 308 V HA 0.838 4.955 4.120 -0.004 0.000 0.310 308 V C 0.017 176.131 176.094 0.035 0.000 1.059 308 V CA -0.363 61.959 62.300 0.037 0.000 1.004 308 V CB 1.383 33.228 31.823 0.037 0.000 1.045 308 V HN 0.766 nan 8.190 nan 0.000 0.465 309 T N 2.707 117.277 114.554 0.027 0.000 2.807 309 T HA 0.686 5.034 4.350 -0.004 0.000 0.279 309 T C -0.481 174.231 174.700 0.021 0.000 0.993 309 T CA -0.353 61.762 62.100 0.025 0.000 0.970 309 T CB 1.436 70.317 68.868 0.021 0.000 0.950 309 T HN 0.729 nan 8.240 nan 0.000 0.441 310 V N 2.044 121.970 119.914 0.019 0.000 2.628 310 V HA 0.976 5.094 4.120 -0.004 0.000 0.306 310 V C 0.482 176.585 176.094 0.014 0.000 1.045 310 V CA -0.477 61.832 62.300 0.014 0.000 0.905 310 V CB 1.952 33.780 31.823 0.008 0.000 0.997 310 V HN 1.112 nan 8.190 nan 0.000 0.436 311 G N 1.860 110.667 108.800 0.012 0.000 2.649 311 G HA2 0.586 4.544 3.960 -0.004 0.000 0.290 311 G HA3 0.586 4.544 3.960 -0.004 0.000 0.290 311 G C -0.529 174.378 174.900 0.012 0.000 1.426 311 G CA -0.818 44.290 45.100 0.013 0.000 0.794 311 G HN 0.494 nan 8.290 nan 0.000 0.483 312 R N -1.190 119.317 120.500 0.013 0.000 3.651 312 R HA -0.156 4.182 4.340 -0.004 0.000 0.292 312 R C 0.140 176.450 176.300 0.016 0.000 1.161 312 R CA 0.591 56.699 56.100 0.013 0.000 0.787 312 R CB -2.106 28.201 30.300 0.011 0.000 1.249 312 R HN 0.562 nan 8.270 nan 0.000 0.476 313 I N 1.422 122.002 120.570 0.017 0.000 2.505 313 I HA 0.076 4.243 4.170 -0.004 0.000 0.287 313 I C 1.084 177.219 176.117 0.031 0.000 1.104 313 I CA 0.629 61.940 61.300 0.019 0.000 1.387 313 I CB 0.304 38.312 38.000 0.014 0.000 1.404 313 I HN 0.108 nan 8.210 nan 0.000 0.528 314 R N 4.663 125.188 120.500 0.042 0.000 2.808 314 R HA 0.464 4.801 4.340 -0.004 0.000 0.272 314 R C -1.417 174.953 176.300 0.117 0.000 0.995 314 R CA -0.890 55.248 56.100 0.063 0.000 0.917 314 R CB 1.863 32.186 30.300 0.038 0.000 1.217 314 R HN 0.566 nan 8.270 nan 0.000 0.471 315 H N 1.669 120.738 119.070 -0.001 0.000 2.646 315 H HA 0.427 4.981 4.556 -0.003 0.000 0.328 315 H C -1.257 174.070 175.328 -0.001 0.000 0.998 315 H CA -0.330 55.718 56.048 -0.001 0.000 1.225 315 H CB 1.086 30.847 29.762 -0.001 0.000 1.457 315 H HN 0.585 nan 8.280 nan 0.000 0.505 316 E N 2.511 122.626 120.200 -0.142 0.000 2.355 316 E HA 0.151 4.498 4.350 -0.004 0.000 0.261 316 E C -0.604 175.851 176.600 -0.242 0.000 0.943 316 E CA -1.529 54.731 56.400 -0.234 0.000 0.806 316 E CB 1.525 31.177 29.700 -0.080 0.000 1.286 316 E HN 0.572 nan 8.360 nan 0.000 0.424 317 N N 1.413 120.013 118.700 -0.166 0.000 2.386 317 N HA -0.112 4.625 4.740 -0.004 0.000 0.273 317 N C -0.759 174.750 175.510 -0.002 0.000 1.331 317 N CA 0.594 53.594 53.050 -0.083 0.000 0.891 317 N CB -0.347 38.107 38.487 -0.055 0.000 1.139 317 N HN 0.485 nan 8.380 nan 0.000 0.487 318 N N 0.339 119.075 118.700 0.061 0.000 2.747 318 N HA -0.197 4.541 4.740 -0.004 0.000 0.249 318 N C -1.492 174.061 175.510 0.073 0.000 1.107 318 N CA 1.048 54.142 53.050 0.072 0.000 0.707 318 N CB -1.178 37.330 38.487 0.035 0.000 1.054 318 N HN 0.319 nan 8.380 nan 0.000 0.555 319 V N -0.310 119.673 119.914 0.115 0.000 2.882 319 V HA 0.499 4.616 4.120 -0.004 0.000 0.295 319 V C -1.607 174.572 176.094 0.141 0.000 1.273 319 V CA -0.920 61.435 62.300 0.092 0.000 0.949 319 V CB 2.056 33.908 31.823 0.048 0.000 1.071 319 V HN 0.129 nan 8.190 nan 0.000 0.432 320 L N 7.057 128.330 121.223 0.083 0.000 2.287 320 L HA 0.706 5.043 4.340 -0.004 0.000 0.287 320 L C -0.532 176.362 176.870 0.041 0.000 1.022 320 L CA -0.412 54.468 54.840 0.067 0.000 0.814 320 L CB 1.344 43.409 42.059 0.010 0.000 1.217 320 L HN 0.924 nan 8.230 nan 0.000 0.420 321 R N 5.730 126.256 120.500 0.043 0.000 2.562 321 R HA 0.743 5.080 4.340 -0.004 0.000 0.298 321 R C -1.671 174.640 176.300 0.019 0.000 0.961 321 R CA -0.595 55.520 56.100 0.025 0.000 0.881 321 R CB 1.745 32.059 30.300 0.024 0.000 1.159 321 R HN 0.652 nan 8.270 nan 0.000 0.450 322 L N 0.608 121.837 121.223 0.010 0.000 2.506 322 L HA 0.595 4.932 4.340 -0.004 0.000 0.257 322 L C -1.533 175.340 176.870 0.005 0.000 0.964 322 L CA -0.944 53.900 54.840 0.007 0.000 0.836 322 L CB 1.739 43.798 42.059 0.001 0.000 1.384 322 L HN 0.173 nan 8.230 nan 0.000 0.410 323 V N 2.242 122.161 119.914 0.007 0.000 2.417 323 V HA 0.772 4.890 4.120 -0.004 0.000 0.291 323 V C -0.331 175.768 176.094 0.009 0.000 1.024 323 V CA -0.542 61.763 62.300 0.008 0.000 0.861 323 V CB 1.705 33.534 31.823 0.009 0.000 0.985 323 V HN 0.744 nan 8.190 nan 0.000 0.436 324 V N 6.691 126.611 119.914 0.011 0.000 2.769 324 V HA 0.719 4.837 4.120 -0.004 0.000 0.312 324 V C -1.282 174.826 176.094 0.023 0.000 1.061 324 V CA -0.565 61.744 62.300 0.015 0.000 0.931 324 V CB 1.936 33.765 31.823 0.010 0.000 1.010 324 V HN 0.716 nan 8.190 nan 0.000 0.433 325 L N 5.361 126.600 121.223 0.026 0.000 2.455 325 L HA 0.963 5.300 4.340 -0.004 0.000 0.264 325 L C -0.489 176.399 176.870 0.030 0.000 0.968 325 L CA 0.215 55.075 54.840 0.033 0.000 0.827 325 L CB 1.559 43.635 42.059 0.028 0.000 1.317 325 L HN 0.892 nan 8.230 nan 0.000 0.407 326 G N 2.268 111.087 108.800 0.032 0.000 2.696 326 G HA2 0.264 4.222 3.960 -0.004 0.000 0.295 326 G HA3 0.264 4.222 3.960 -0.004 0.000 0.295 326 G C -1.679 173.210 174.900 -0.019 0.000 1.398 326 G CA -0.477 44.630 45.100 0.013 0.000 0.920 326 G HN 0.561 nan 8.290 nan 0.000 0.492 327 D N 1.082 121.463 120.400 -0.032 0.000 2.338 327 D HA -0.012 4.625 4.640 -0.004 0.000 0.255 327 D C 1.464 177.694 176.300 -0.116 0.000 1.237 327 D CA -0.403 53.558 54.000 -0.065 0.000 0.883 327 D CB 0.686 41.462 40.800 -0.040 0.000 1.087 327 D HN 0.444 nan 8.370 nan 0.000 0.485 328 N N 4.399 122.955 118.700 -0.240 0.000 2.364 328 N HA -0.167 4.570 4.740 -0.004 0.000 0.183 328 N C 1.693 177.087 175.510 -0.194 0.000 1.022 328 N CA 0.622 53.461 53.050 -0.352 0.000 0.883 328 N CB -0.084 37.835 38.487 -0.946 0.000 0.965 328 N HN 0.473 nan 8.380 nan 0.000 0.438 329 L N 0.007 121.148 121.223 -0.136 0.000 2.209 329 L HA 0.057 4.395 4.340 -0.004 0.000 0.207 329 L C 2.075 178.914 176.870 -0.051 0.000 1.094 329 L CA 0.298 55.090 54.840 -0.079 0.000 0.790 329 L CB 0.002 42.022 42.059 -0.065 0.000 0.932 329 L HN -0.029 nan 8.230 nan 0.000 0.447 330 V N -0.686 119.200 119.914 -0.047 0.000 2.607 330 V HA -0.020 4.098 4.120 -0.004 0.000 0.228 330 V C 2.322 178.406 176.094 -0.017 0.000 1.106 330 V CA 0.670 62.955 62.300 -0.025 0.000 1.141 330 V CB -0.377 31.435 31.823 -0.018 0.000 0.808 330 V HN 0.220 nan 8.190 nan 0.000 0.501 331 R N 1.515 122.006 120.500 -0.015 0.000 2.117 331 R HA -0.135 4.202 4.340 -0.004 0.000 0.243 331 R C 1.907 178.205 176.300 -0.003 0.000 1.143 331 R CA 2.005 58.104 56.100 -0.000 0.000 0.968 331 R CB -1.079 29.224 30.300 0.005 0.000 0.863 331 R HN 0.550 nan 8.270 nan 0.000 0.444 332 G N -2.520 106.264 108.800 -0.027 0.000 2.813 332 G HA2 0.288 4.246 3.960 -0.004 0.000 0.209 332 G HA3 0.288 4.246 3.960 -0.004 0.000 0.209 332 G C 0.613 175.504 174.900 -0.014 0.000 1.150 332 G CA 0.517 45.603 45.100 -0.024 0.000 0.785 332 G HN 0.521 nan 8.290 nan 0.000 0.535 333 A N -0.561 122.250 122.820 -0.014 0.000 1.868 333 A HA 0.658 4.975 4.320 -0.004 0.000 0.132 333 A C 2.147 179.728 177.584 -0.004 0.000 1.440 333 A CA 1.188 53.221 52.037 -0.006 0.000 2.235 333 A CB -1.094 17.899 19.000 -0.011 0.000 2.253 333 A HN 0.739 nan 8.150 nan 0.000 1.206 334 A N 0.130 122.944 122.820 -0.009 0.000 1.873 334 A HA 0.111 4.428 4.320 -0.004 0.000 0.218 334 A C 2.356 179.939 177.584 -0.003 0.000 1.193 334 A CA 2.815 54.848 52.037 -0.007 0.000 0.629 334 A CB -1.554 17.441 19.000 -0.009 0.000 0.826 334 A HN 1.459 nan 8.150 nan 0.000 0.447 335 G N 0.360 109.160 108.800 -0.000 0.000 2.422 335 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.218 335 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.218 335 G C 1.486 176.393 174.900 0.012 0.000 1.146 335 G CA 1.216 46.321 45.100 0.008 0.000 0.769 335 G HN 0.830 nan 8.290 nan 0.000 0.547 336 I N -1.881 118.697 120.570 0.013 0.000 2.761 336 I HA 0.059 4.227 4.170 -0.004 0.000 0.261 336 I C 2.375 178.501 176.117 0.015 0.000 1.198 336 I CA 1.242 62.554 61.300 0.020 0.000 1.482 336 I CB -0.621 37.395 38.000 0.026 0.000 1.100 336 I HN -0.112 nan 8.210 nan 0.000 0.445 337 T N 2.181 116.739 114.554 0.006 0.000 2.770 337 T HA 0.055 4.403 4.350 -0.004 0.000 0.263 337 T C 2.015 176.707 174.700 -0.013 0.000 1.039 337 T CA 1.627 63.726 62.100 -0.002 0.000 1.142 337 T CB -0.223 68.640 68.868 -0.007 0.000 0.868 337 T HN 0.305 nan 8.240 nan 0.000 0.435 338 I N 0.798 121.356 120.570 -0.020 0.000 2.226 338 I HA -0.103 4.064 4.170 -0.004 0.000 0.245 338 I C 2.401 178.507 176.117 -0.020 0.000 1.100 338 I CA 1.037 62.310 61.300 -0.045 0.000 1.374 338 I CB -0.363 37.613 38.000 -0.040 0.000 1.057 338 I HN 0.193 nan 8.210 nan 0.000 0.413 339 L N 0.391 121.621 121.223 0.011 0.000 2.083 339 L HA -0.209 4.129 4.340 -0.004 0.000 0.209 339 L C 2.564 179.453 176.870 0.031 0.000 1.083 339 L CA 1.602 56.460 54.840 0.030 0.000 0.752 339 L CB -0.377 41.701 42.059 0.032 0.000 0.899 339 L HN 0.284 nan 8.230 nan 0.000 0.433 340 T N -0.759 113.809 114.554 0.024 0.000 2.746 340 T HA -0.165 4.183 4.350 -0.004 0.000 0.267 340 T C 1.907 176.620 174.700 0.023 0.000 1.039 340 T CA 1.440 63.556 62.100 0.027 0.000 1.142 340 T CB -0.173 68.706 68.868 0.018 0.000 0.866 340 T HN 0.162 nan 8.240 nan 0.000 0.444 341 V N 1.401 121.319 119.914 0.008 0.000 2.427 341 V HA -0.154 3.964 4.120 -0.004 0.000 0.248 341 V C 2.442 178.571 176.094 0.058 0.000 1.051 341 V CA 1.587 63.894 62.300 0.011 0.000 1.048 341 V CB -0.580 31.219 31.823 -0.040 0.000 0.666 341 V HN 0.542 nan 8.190 nan 0.000 0.456 342 E N -0.043 120.195 120.200 0.063 0.000 2.077 342 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 342 E C 2.259 178.936 176.600 0.129 0.000 0.989 342 E CA 1.548 58.039 56.400 0.152 0.000 0.800 342 E CB -0.210 29.579 29.700 0.148 0.000 0.746 342 E HN 0.462 nan 8.360 nan 0.000 0.452 343 V N 1.161 121.120 119.914 0.076 0.000 2.295 343 V HA -0.293 3.825 4.120 -0.004 0.000 0.246 343 V C 2.309 178.467 176.094 0.106 0.000 1.049 343 V CA 1.729 64.061 62.300 0.054 0.000 1.024 343 V CB -0.425 31.428 31.823 0.049 0.000 0.648 343 V HN 0.308 nan 8.190 nan 0.000 0.447 344 M N -0.184 119.479 119.600 0.105 0.000 2.106 344 M HA -0.248 4.229 4.480 -0.004 0.000 0.259 344 M C 2.300 178.727 176.300 0.212 0.000 1.068 344 M CA 2.121 57.516 55.300 0.158 0.000 1.100 344 M CB -0.418 32.230 32.600 0.080 0.000 1.351 344 M HN 0.221 nan 8.290 nan 0.000 0.404 345 K N 0.672 121.165 120.400 0.155 0.000 2.057 345 K HA -0.194 4.123 4.320 -0.004 0.000 0.206 345 K C 1.700 178.350 176.600 0.083 0.000 1.050 345 K CA 1.737 58.102 56.287 0.129 0.000 0.935 345 K CB -0.238 32.367 32.500 0.175 0.000 0.715 345 K HN 0.129 nan 8.250 nan 0.000 0.439 346 E N 0.450 120.695 120.200 0.075 0.000 2.077 346 E HA -0.093 4.254 4.350 -0.004 0.000 0.193 346 E C 1.557 178.176 176.600 0.031 0.000 0.989 346 E CA 1.506 57.919 56.400 0.021 0.000 0.800 346 E CB -0.178 29.515 29.700 -0.012 0.000 0.746 346 E HN 0.431 nan 8.360 nan 0.000 0.452 347 L N -1.511 119.781 121.223 0.114 0.000 2.599 347 L HA 0.243 4.581 4.340 -0.004 0.000 0.230 347 L C 1.607 178.492 176.870 0.025 0.000 1.141 347 L CA 0.530 55.455 54.840 0.142 0.000 0.877 347 L CB -0.260 42.036 42.059 0.394 0.000 1.009 347 L HN 0.468 nan 8.230 nan 0.000 0.447 348 G N -0.927 107.895 108.800 0.037 0.000 2.234 348 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.235 348 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.235 348 G C 0.576 175.448 174.900 -0.046 0.000 0.997 348 G CA 0.195 45.264 45.100 -0.051 0.000 0.623 348 G HN 0.321 nan 8.290 nan 0.000 0.514 349 Y N 0.335 120.655 120.300 0.034 0.000 2.569 349 Y HA 0.292 4.840 4.550 -0.004 0.000 0.293 349 Y C 1.950 177.869 175.900 0.031 0.000 1.144 349 Y CA 0.588 58.709 58.100 0.034 0.000 1.321 349 Y CB -0.371 38.119 38.460 0.049 0.000 0.982 349 Y HN 0.699 nan 8.280 nan 0.000 0.558 350 I N 0.000 120.672 120.570 0.170 0.000 2.984 350 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 350 I CA 0.000 61.367 61.300 0.112 0.000 1.566 350 I CB 0.000 38.039 38.000 0.066 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494