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 3hou_1_Q DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.308 176.300 0.013 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 40.806 40.800 0.009 0.000 0.688 3 Q N 0.801 120.609 119.800 0.013 0.000 1.233 3 Q HA -0.256 4.084 4.340 -0.000 0.000 0.411 3 Q C -0.706 175.307 176.000 0.021 0.000 1.001 3 Q CA 1.359 57.171 55.803 0.016 0.000 0.547 3 Q CB -1.049 27.698 28.738 0.014 0.000 4.952 3 Q HN 0.095 nan 8.270 nan 0.000 0.552 4 E N 0.543 120.757 120.200 0.023 0.000 2.542 4 E HA 0.199 4.549 4.350 -0.000 0.000 0.224 4 E C 0.042 176.663 176.600 0.034 0.000 1.110 4 E CA 0.180 56.598 56.400 0.029 0.000 1.350 4 E CB -0.224 29.493 29.700 0.027 0.000 1.302 4 E HN 0.529 nan 8.360 nan 0.000 0.435 5 N N 0.626 119.345 118.700 0.032 0.000 2.227 5 N HA -0.075 4.665 4.740 -0.000 0.000 0.196 5 N C 1.379 176.914 175.510 0.042 0.000 1.142 5 N CA 0.153 53.224 53.050 0.036 0.000 0.887 5 N CB 0.725 39.227 38.487 0.026 0.000 1.022 5 N HN -0.018 nan 8.380 nan 0.000 0.500 6 E N 2.296 122.519 120.200 0.039 0.000 2.012 6 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 6 E C 1.996 178.636 176.600 0.066 0.000 1.007 6 E CA 2.156 58.582 56.400 0.043 0.000 0.816 6 E CB -0.048 29.674 29.700 0.036 0.000 0.762 6 E HN 0.424 nan 8.360 nan 0.000 0.451 7 R N 0.654 121.194 120.500 0.067 0.000 2.066 7 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 7 R C 2.281 178.639 176.300 0.096 0.000 1.131 7 R CA 1.541 57.691 56.100 0.084 0.000 0.955 7 R CB -1.293 29.047 30.300 0.066 0.000 0.851 7 R HN 0.155 nan 8.270 nan 0.000 0.432 8 N N 1.128 119.875 118.700 0.078 0.000 2.242 8 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 8 N C 1.419 176.996 175.510 0.111 0.000 1.005 8 N CA 1.801 54.901 53.050 0.083 0.000 0.877 8 N CB -0.009 38.518 38.487 0.066 0.000 0.983 8 N HN 0.457 nan 8.380 nan 0.000 0.439 9 I N -0.595 120.048 120.570 0.122 0.000 2.429 9 I HA -0.144 4.026 4.170 -0.000 0.000 0.247 9 I C 2.408 178.682 176.117 0.262 0.000 1.099 9 I CA 0.408 61.808 61.300 0.167 0.000 1.422 9 I CB -0.525 37.544 38.000 0.115 0.000 1.112 9 I HN 0.081 nan 8.210 nan 0.000 0.430 10 S N 1.137 116.985 115.700 0.247 0.000 2.389 10 S HA -0.277 4.193 4.470 -0.000 0.000 0.231 10 S C 2.157 176.963 174.600 0.343 0.000 1.052 10 S CA 1.782 60.200 58.200 0.363 0.000 1.053 10 S CB -0.207 63.155 63.200 0.270 0.000 0.886 10 S HN 0.307 nan 8.310 nan 0.000 0.456 11 R N -0.000 120.622 120.500 0.203 0.000 2.064 11 R HA -0.020 4.320 4.340 -0.000 0.000 0.228 11 R C 2.366 178.751 176.300 0.142 0.000 1.144 11 R CA 1.552 57.726 56.100 0.123 0.000 0.932 11 R CB -0.894 29.460 30.300 0.091 0.000 0.833 11 R HN 0.425 nan 8.270 nan 0.000 0.429 12 L N 0.854 122.193 121.223 0.193 0.000 2.270 12 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 12 L C 1.836 178.852 176.870 0.243 0.000 1.107 12 L CA 1.559 56.533 54.840 0.224 0.000 0.772 12 L CB -0.526 41.684 42.059 0.252 0.000 0.902 12 L HN 0.332 nan 8.230 nan 0.000 0.439 13 W N 0.909 122.219 121.300 0.017 0.000 2.381 13 W HA -0.136 4.524 4.660 -0.000 0.000 0.321 13 W C 2.587 178.978 176.519 -0.212 0.000 1.196 13 W CA 1.897 59.050 57.345 -0.319 0.000 1.304 13 W CB -0.638 28.719 29.460 -0.171 0.000 1.166 13 W HN 0.059 nan 8.180 nan 0.000 0.473 14 R N 0.518 120.754 120.500 -0.440 0.000 2.083 14 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 14 R C 2.424 178.551 176.300 -0.289 0.000 1.137 14 R CA 1.856 57.584 56.100 -0.620 0.000 0.951 14 R CB -1.412 28.609 30.300 -0.464 0.000 0.851 14 R HN 0.273 nan 8.270 nan 0.000 0.434 15 A N 1.399 124.156 122.820 -0.105 0.000 1.927 15 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 15 A C 1.981 179.597 177.584 0.053 0.000 1.185 15 A CA 1.517 53.547 52.037 -0.012 0.000 0.639 15 A CB -0.665 18.374 19.000 0.065 0.000 0.820 15 A HN 0.368 nan 8.150 nan 0.000 0.451 16 F N 0.455 120.360 119.950 -0.075 0.000 2.060 16 F HA -0.120 4.407 4.527 -0.000 0.000 0.295 16 F C 2.352 178.102 175.800 -0.084 0.000 1.120 16 F CA 1.879 59.868 58.000 -0.018 0.000 1.205 16 F CB -0.623 38.258 39.000 -0.199 0.000 0.986 16 F HN 0.260 nan 8.300 nan 0.000 0.470 17 R N -0.227 120.105 120.500 -0.280 0.000 2.133 17 R HA -0.230 4.110 4.340 -0.000 0.000 0.245 17 R C 2.116 178.226 176.300 -0.318 0.000 1.137 17 R CA 2.599 58.478 56.100 -0.368 0.000 0.947 17 R CB -1.049 29.013 30.300 -0.396 0.000 0.865 17 R HN 0.333 nan 8.270 nan 0.000 0.437 18 T N 0.533 114.935 114.554 -0.253 0.000 2.652 18 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 18 T C 1.856 176.471 174.700 -0.141 0.000 1.039 18 T CA 1.758 63.758 62.100 -0.166 0.000 1.153 18 T CB -0.237 68.557 68.868 -0.123 0.000 0.863 18 T HN 0.141 nan 8.240 nan 0.000 0.428 19 V N 1.788 121.603 119.914 -0.166 0.000 2.370 19 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 19 V C 2.562 178.551 176.094 -0.176 0.000 1.068 19 V CA 1.582 63.775 62.300 -0.179 0.000 1.061 19 V CB -0.539 31.227 31.823 -0.095 0.000 0.656 19 V HN 0.407 nan 8.190 nan 0.000 0.455 20 K N 0.165 120.404 120.400 -0.268 0.000 1.973 20 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 20 K C 2.093 178.592 176.600 -0.168 0.000 1.045 20 K CA 1.550 57.684 56.287 -0.255 0.000 0.937 20 K CB -0.544 31.696 32.500 -0.433 0.000 0.721 20 K HN 0.599 nan 8.250 nan 0.000 0.438 21 E N 1.085 121.198 120.200 -0.146 0.000 2.068 21 E HA -0.268 4.082 4.350 -0.000 0.000 0.207 21 E C 2.045 178.613 176.600 -0.052 0.000 1.032 21 E CA 1.815 58.186 56.400 -0.049 0.000 0.839 21 E CB -0.319 29.399 29.700 0.029 0.000 0.758 21 E HN 0.255 nan 8.360 nan 0.000 0.457 22 M N 1.071 120.595 119.600 -0.126 0.000 2.082 22 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 22 M C 2.257 178.350 176.300 -0.344 0.000 1.069 22 M CA 1.627 56.644 55.300 -0.471 0.000 1.102 22 M CB -0.061 32.148 32.600 -0.652 0.000 1.336 22 M HN 0.012 nan 8.290 nan 0.000 0.404 23 V N 1.606 121.410 119.914 -0.183 0.000 2.594 23 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 23 V C 2.314 178.423 176.094 0.024 0.000 1.069 23 V CA 2.266 64.553 62.300 -0.021 0.000 1.082 23 V CB -1.242 30.642 31.823 0.102 0.000 0.680 23 V HN 0.643 nan 8.190 nan 0.000 0.469 24 K N -0.384 119.990 120.400 -0.044 0.000 2.211 24 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 24 K C 1.467 178.032 176.600 -0.057 0.000 1.052 24 K CA 1.296 57.566 56.287 -0.029 0.000 0.973 24 K CB -0.234 32.228 32.500 -0.064 0.000 0.766 24 K HN 0.280 nan 8.250 nan 0.000 0.466 25 D N 1.605 121.957 120.400 -0.080 0.000 2.219 25 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 25 D C 1.712 177.935 176.300 -0.127 0.000 0.970 25 D CA 0.758 54.726 54.000 -0.054 0.000 0.851 25 D CB 0.016 40.830 40.800 0.024 0.000 0.943 25 D HN 0.263 nan 8.370 nan 0.000 0.488 26 R N -0.152 120.202 120.500 -0.242 0.000 2.328 26 R HA 0.066 4.406 4.340 -0.000 0.000 0.207 26 R C 1.013 177.036 176.300 -0.461 0.000 1.056 26 R CA 0.737 56.621 56.100 -0.361 0.000 1.016 26 R CB 0.177 30.203 30.300 -0.456 0.000 0.872 26 R HN 0.154 nan 8.270 nan 0.000 0.471 27 G N -0.007 108.602 108.800 -0.318 0.000 2.173 27 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.174 27 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.174 27 G C -0.367 174.429 174.900 -0.173 0.000 1.025 27 G CA -0.607 44.365 45.100 -0.214 0.000 0.706 27 G HN 0.311 nan 8.290 nan 0.000 0.499 28 Y N -1.475 118.833 120.300 0.014 0.000 2.567 28 Y HA 0.675 5.225 4.550 -0.000 0.000 0.333 28 Y C 0.377 176.325 175.900 0.080 0.000 1.106 28 Y CA -1.716 56.410 58.100 0.043 0.000 1.157 28 Y CB 1.379 39.841 38.460 0.003 0.000 1.277 28 Y HN 0.123 nan 8.280 nan 0.000 0.490 29 F N 3.446 123.498 119.950 0.170 0.000 2.438 29 F HA 0.571 5.098 4.527 -0.000 0.000 0.356 29 F C -0.809 175.001 175.800 0.015 0.000 1.099 29 F CA -0.698 57.342 58.000 0.066 0.000 1.185 29 F CB -0.069 38.955 39.000 0.040 0.000 1.115 29 F HN 0.167 nan 8.300 nan 0.000 0.526 30 I N 4.873 124.924 120.570 -0.865 0.000 2.731 30 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 30 I C -0.416 175.286 176.117 -0.691 0.000 1.399 30 I CA -0.754 60.111 61.300 -0.724 0.000 1.048 30 I CB 2.473 40.260 38.000 -0.355 0.000 1.345 30 I HN 0.631 nan 8.210 nan 0.000 0.425 31 T N 1.218 115.424 114.554 -0.581 0.000 2.816 31 T HA 0.175 4.525 4.350 -0.000 0.000 0.282 31 T C 0.580 175.165 174.700 -0.192 0.000 0.993 31 T CA 0.102 62.008 62.100 -0.323 0.000 0.994 31 T CB 1.763 70.516 68.868 -0.192 0.000 1.025 31 T HN 0.617 nan 8.240 nan 0.000 0.529 32 Q N 0.125 119.860 119.800 -0.108 0.000 2.187 32 Q HA 0.038 4.378 4.340 -0.000 0.000 0.199 32 Q C 2.042 178.012 176.000 -0.049 0.000 0.957 32 Q CA 1.566 57.329 55.803 -0.067 0.000 0.857 32 Q CB -0.388 28.331 28.738 -0.032 0.000 0.929 32 Q HN 0.867 nan 8.270 nan 0.000 0.453 33 E N 0.206 120.382 120.200 -0.040 0.000 2.106 33 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 33 E C 1.567 178.156 176.600 -0.018 0.000 0.984 33 E CA 1.243 57.636 56.400 -0.013 0.000 0.806 33 E CB -0.148 29.551 29.700 -0.002 0.000 0.750 33 E HN 0.518 nan 8.360 nan 0.000 0.458 34 E N 0.049 120.210 120.200 -0.065 0.000 2.396 34 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 34 E C 1.196 177.744 176.600 -0.088 0.000 1.023 34 E CA 0.920 57.268 56.400 -0.086 0.000 0.857 34 E CB 0.216 29.807 29.700 -0.181 0.000 0.775 34 E HN 0.103 nan 8.360 nan 0.000 0.525 35 V N 0.496 120.361 119.914 -0.081 0.000 2.599 35 V HA -0.064 4.056 4.120 -0.000 0.000 0.237 35 V C 1.363 177.455 176.094 -0.004 0.000 1.081 35 V CA 1.175 63.422 62.300 -0.090 0.000 1.107 35 V CB -0.228 31.533 31.823 -0.103 0.000 0.808 35 V HN 0.188 nan 8.190 nan 0.000 0.486 36 E N 1.780 121.991 120.200 0.019 0.000 2.495 36 E HA -0.085 4.265 4.350 -0.000 0.000 0.204 36 E C 0.554 177.242 176.600 0.147 0.000 1.163 36 E CA -0.157 56.288 56.400 0.075 0.000 0.922 36 E CB -0.389 29.342 29.700 0.052 0.000 0.918 36 E HN 0.393 nan 8.360 nan 0.000 0.537 37 L N 2.774 124.098 121.223 0.169 0.000 2.742 37 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 37 L C -2.021 175.005 176.870 0.260 0.000 1.141 37 L CA -1.381 53.578 54.840 0.198 0.000 0.987 37 L CB -0.283 41.916 42.059 0.234 0.000 1.319 37 L HN -0.160 nan 8.230 nan 0.000 0.478 38 P HA -0.161 nan 4.420 nan 0.000 0.270 38 P C 0.863 177.957 177.300 -0.344 0.000 1.216 38 P CA -0.304 62.832 63.100 0.060 0.000 0.788 38 P CB 0.692 32.410 31.700 0.029 0.000 0.883 39 L N 1.474 122.188 121.223 -0.850 0.000 1.989 39 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 39 L C 2.362 178.967 176.870 -0.442 0.000 1.071 39 L CA 2.023 56.160 54.840 -1.171 0.000 0.749 39 L CB -1.495 39.951 42.059 -1.022 0.000 0.890 39 L HN 0.323 nan 8.230 nan 0.000 0.431 40 E N 0.263 120.308 120.200 -0.259 0.000 2.063 40 E HA -0.323 4.027 4.350 -0.000 0.000 0.221 40 E C 1.828 178.366 176.600 -0.103 0.000 1.052 40 E CA 2.176 58.493 56.400 -0.138 0.000 0.891 40 E CB -1.177 28.471 29.700 -0.087 0.000 0.792 40 E HN 0.578 nan 8.360 nan 0.000 0.482 41 D N 0.197 120.560 120.400 -0.063 0.000 2.203 41 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 41 D C 1.628 177.955 176.300 0.044 0.000 0.997 41 D CA 0.903 54.898 54.000 -0.009 0.000 0.863 41 D CB -0.398 40.419 40.800 0.029 0.000 0.928 41 D HN 0.117 nan 8.370 nan 0.000 0.458 42 F N 1.723 121.584 119.950 -0.148 0.000 2.039 42 F HA -0.119 4.408 4.527 -0.000 0.000 0.294 42 F C 1.843 177.637 175.800 -0.010 0.000 1.130 42 F CA 1.361 59.305 58.000 -0.092 0.000 1.189 42 F CB -0.413 38.380 39.000 -0.344 0.000 0.983 42 F HN -0.211 nan 8.300 nan 0.000 0.471 43 K N 0.823 120.996 120.400 -0.378 0.000 2.032 43 K HA -0.164 4.155 4.320 -0.000 0.000 0.218 43 K C 1.288 177.717 176.600 -0.285 0.000 1.054 43 K CA 1.509 57.559 56.287 -0.394 0.000 0.941 43 K CB -1.142 31.236 32.500 -0.204 0.000 0.720 43 K HN 0.290 nan 8.250 nan 0.000 0.449 44 A N 1.538 124.248 122.820 -0.183 0.000 3.017 44 A HA -0.015 4.305 4.320 -0.000 0.000 0.283 44 A C 0.827 178.307 177.584 -0.173 0.000 1.892 44 A CA 0.859 52.808 52.037 -0.147 0.000 1.469 44 A CB -0.707 18.231 19.000 -0.102 0.000 0.999 44 A HN 0.509 nan 8.150 nan 0.000 0.605 45 K N -0.776 119.474 120.400 -0.250 0.000 1.302 45 K HA -0.020 4.300 4.320 -0.000 0.000 0.079 45 K C -0.574 175.625 176.600 -0.669 0.000 2.369 45 K CA 0.302 56.328 56.287 -0.435 0.000 1.020 45 K CB -0.033 32.196 32.500 -0.452 0.000 2.630 45 K HN 0.465 nan 8.250 nan 0.000 0.345 46 Y N 0.179 120.250 120.300 -0.382 0.000 2.675 46 Y HA 0.411 4.961 4.550 -0.000 0.000 0.248 46 Y C 0.159 175.882 175.900 -0.295 0.000 1.161 46 Y CA -0.715 57.172 58.100 -0.354 0.000 1.203 46 Y CB 0.585 38.755 38.460 -0.484 0.000 1.262 46 Y HN -0.046 nan 8.280 nan 0.000 0.544 47 C N 1.576 120.786 119.300 -0.151 0.000 2.349 47 C HA 0.310 4.770 4.460 -0.000 0.000 0.361 47 C C 1.216 176.150 174.990 -0.094 0.000 1.189 47 C CA -0.360 58.586 59.018 -0.121 0.000 2.155 47 C CB 1.279 28.938 27.740 -0.135 0.000 2.336 47 C HN 0.628 nan 8.230 nan 0.000 0.540 48 D N 0.844 121.203 120.400 -0.068 0.000 2.685 48 D HA 0.031 4.671 4.640 -0.000 0.000 0.257 48 D C 1.330 177.600 176.300 -0.050 0.000 1.472 48 D CA 1.063 55.030 54.000 -0.054 0.000 1.125 48 D CB -0.853 39.925 40.800 -0.037 0.000 0.969 48 D HN 0.575 nan 8.370 nan 0.000 0.281 49 S N 0.093 115.770 115.700 -0.039 0.000 2.650 49 S HA 0.030 4.500 4.470 -0.000 0.000 0.182 49 S C 2.175 176.755 174.600 -0.033 0.000 0.832 49 S CA 0.839 59.019 58.200 -0.034 0.000 0.860 49 S CB -0.495 62.691 63.200 -0.025 0.000 0.818 49 S HN 0.247 nan 8.310 nan 0.000 0.600 50 M N 2.644 122.228 119.600 -0.027 0.000 2.073 50 M HA 0.172 4.652 4.480 -0.000 0.000 0.258 50 M C 1.244 177.525 176.300 -0.031 0.000 1.070 50 M CA 2.420 57.706 55.300 -0.024 0.000 1.103 50 M CB -1.041 31.549 32.600 -0.017 0.000 1.321 50 M HN 0.874 nan 8.290 nan 0.000 0.405 51 G N 0.144 108.922 108.800 -0.036 0.000 2.925 51 G HA2 0.018 3.978 3.960 -0.000 0.000 0.224 51 G HA3 0.018 3.978 3.960 -0.000 0.000 0.224 51 G C -1.050 173.824 174.900 -0.044 0.000 1.015 51 G CA -0.727 44.344 45.100 -0.048 0.000 1.026 51 G HN 0.345 nan 8.290 nan 0.000 0.608 52 R N 1.615 122.094 120.500 -0.036 0.000 2.216 52 R HA 0.344 4.684 4.340 -0.000 0.000 0.332 52 R C -2.466 173.812 176.300 -0.037 0.000 1.056 52 R CA -2.254 53.831 56.100 -0.024 0.000 0.901 52 R CB 0.721 31.014 30.300 -0.012 0.000 1.039 52 R HN 0.235 nan 8.270 nan 0.000 0.456 53 P HA -0.031 nan 4.420 nan 0.000 0.264 53 P C -0.805 176.481 177.300 -0.023 0.000 1.193 53 P CA 0.230 63.298 63.100 -0.053 0.000 0.763 53 P CB 0.590 32.279 31.700 -0.017 0.000 0.810 54 Q N 3.132 122.914 119.800 -0.029 0.000 2.508 54 Q HA 0.258 4.598 4.340 -0.000 0.000 0.247 54 Q C 1.149 177.154 176.000 0.008 0.000 1.047 54 Q CA -0.515 55.288 55.803 -0.001 0.000 0.783 54 Q CB 1.300 30.033 28.738 -0.008 0.000 1.172 54 Q HN 0.378 nan 8.270 nan 0.000 0.515 55 R N 1.027 121.538 120.500 0.018 0.000 2.091 55 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 55 R C 1.485 177.795 176.300 0.016 0.000 1.136 55 R CA 1.109 57.217 56.100 0.014 0.000 0.959 55 R CB 0.085 30.467 30.300 0.137 0.000 0.856 55 R HN 0.318 nan 8.270 nan 0.000 0.437 56 K N 0.446 120.877 120.400 0.051 0.000 2.286 56 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 56 K C 1.655 178.288 176.600 0.055 0.000 1.045 56 K CA 1.159 57.483 56.287 0.062 0.000 0.935 56 K CB -0.224 32.312 32.500 0.059 0.000 0.737 56 K HN 0.320 nan 8.250 nan 0.000 0.460 57 M N -0.120 119.505 119.600 0.041 0.000 2.495 57 M HA 0.145 4.625 4.480 -0.000 0.000 0.237 57 M C 1.357 177.756 176.300 0.164 0.000 1.131 57 M CA 0.295 55.633 55.300 0.064 0.000 1.032 57 M CB 0.201 32.819 32.600 0.030 0.000 1.513 57 M HN 0.043 nan 8.290 nan 0.000 0.488 58 M N -1.616 117.970 119.600 -0.024 0.000 2.567 58 M HA 0.149 4.628 4.480 -0.000 0.000 0.261 58 M C 0.700 176.823 176.300 -0.295 0.000 1.180 58 M CA 0.028 55.149 55.300 -0.298 0.000 1.143 58 M CB 0.249 32.197 32.600 -1.086 0.000 1.319 58 M HN -0.049 nan 8.290 nan 0.000 0.490 59 S N 2.297 117.848 115.700 -0.248 0.000 2.542 59 S HA 0.106 4.576 4.470 -0.000 0.000 0.287 59 S C -0.359 174.124 174.600 -0.195 0.000 1.315 59 S CA 0.382 58.432 58.200 -0.251 0.000 1.037 59 S CB -0.080 63.104 63.200 -0.027 0.000 0.822 59 S HN 0.340 nan 8.310 nan 0.000 0.513 60 F N -1.226 118.350 119.950 -0.623 0.000 2.807 60 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 60 F C -1.134 174.364 175.800 -0.502 0.000 1.162 60 F CA -1.177 56.605 58.000 -0.363 0.000 0.910 60 F CB 1.228 40.191 39.000 -0.060 0.000 1.314 60 F HN 0.496 nan 8.300 nan 0.000 0.454 61 Q N 1.543 121.611 119.800 0.447 0.000 2.359 61 Q HA 0.889 5.228 4.340 -0.000 0.000 0.275 61 Q C -1.678 174.489 176.000 0.279 0.000 1.082 61 Q CA -1.029 54.991 55.803 0.361 0.000 0.849 61 Q CB 2.531 31.548 28.738 0.464 0.000 1.377 61 Q HN 1.283 nan 8.270 nan 0.000 0.452 62 A N 2.248 125.073 122.820 0.008 0.000 2.594 62 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 62 A C -1.590 175.792 177.584 -0.337 0.000 1.105 62 A CA -0.757 51.220 52.037 -0.100 0.000 0.694 62 A CB 1.797 20.761 19.000 -0.060 0.000 1.291 62 A HN 0.814 nan 8.150 nan 0.000 0.410 63 N N -0.381 118.202 118.700 -0.194 0.000 2.525 63 N HA 0.504 5.244 4.740 -0.000 0.000 0.270 63 N C -3.140 172.469 175.510 0.166 0.000 1.321 63 N CA -1.496 51.467 53.050 -0.146 0.000 0.797 63 N CB 1.859 40.327 38.487 -0.031 0.000 1.529 63 N HN 0.194 nan 8.380 nan 0.000 0.491 64 P HA -0.025 nan 4.420 nan 0.000 0.254 64 P C 0.164 177.600 177.300 0.227 0.000 1.186 64 P CA 0.330 63.639 63.100 0.348 0.000 0.868 64 P CB -0.585 31.262 31.700 0.245 0.000 0.856 65 T N 0.553 115.261 114.554 0.257 0.000 2.856 65 T HA -0.052 4.298 4.350 -0.000 0.000 0.329 65 T C 1.368 176.136 174.700 0.114 0.000 1.094 65 T CA -0.306 61.913 62.100 0.197 0.000 1.112 65 T CB 0.617 69.624 68.868 0.232 0.000 1.009 65 T HN 0.309 nan 8.240 nan 0.000 0.550 66 E N 1.004 121.238 120.200 0.057 0.000 2.055 66 E HA -0.276 4.074 4.350 -0.000 0.000 0.209 66 E C 1.920 178.555 176.600 0.058 0.000 1.036 66 E CA 2.193 58.615 56.400 0.037 0.000 0.849 66 E CB -0.520 29.187 29.700 0.011 0.000 0.767 66 E HN 0.991 nan 8.360 nan 0.000 0.461 67 E N 0.259 120.497 120.200 0.063 0.000 2.086 67 E HA -0.229 4.120 4.350 -0.000 0.000 0.205 67 E C 2.116 178.765 176.600 0.080 0.000 1.027 67 E CA 2.012 58.448 56.400 0.060 0.000 0.830 67 E CB -0.047 29.692 29.700 0.066 0.000 0.751 67 E HN 0.067 nan 8.360 nan 0.000 0.456 68 S N -0.055 115.721 115.700 0.127 0.000 2.402 68 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 68 S C 1.757 176.489 174.600 0.220 0.000 1.030 68 S CA 1.348 59.671 58.200 0.205 0.000 1.003 68 S CB -0.228 63.079 63.200 0.178 0.000 0.813 68 S HN 0.269 nan 8.310 nan 0.000 0.477 69 I N 0.743 121.398 120.570 0.141 0.000 3.059 69 I HA 0.037 4.207 4.170 -0.000 0.000 0.270 69 I C 2.297 178.458 176.117 0.072 0.000 1.238 69 I CA 0.477 61.849 61.300 0.121 0.000 1.478 69 I CB -0.557 37.496 38.000 0.088 0.000 1.097 69 I HN 0.153 nan 8.210 nan 0.000 0.455 70 S N 0.397 116.122 115.700 0.041 0.000 2.345 70 S HA -0.134 4.336 4.470 -0.000 0.000 0.220 70 S C 2.118 176.676 174.600 -0.069 0.000 1.031 70 S CA 1.407 59.602 58.200 -0.007 0.000 0.996 70 S CB 0.027 63.221 63.200 -0.011 0.000 0.882 70 S HN 0.339 nan 8.310 nan 0.000 0.445 71 K N -0.333 119.978 120.400 -0.148 0.000 1.991 71 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 71 K C -0.292 176.025 176.600 -0.470 0.000 1.045 71 K CA 0.852 56.885 56.287 -0.423 0.000 0.937 71 K CB -0.138 31.910 32.500 -0.754 0.000 0.720 71 K HN 0.332 nan 8.250 nan 0.000 0.438 72 F N 0.938 120.896 119.950 0.013 0.000 2.332 72 F HA 0.270 4.797 4.527 -0.000 0.000 0.368 72 F C -2.027 173.788 175.800 0.025 0.000 1.110 72 F CA -2.827 55.183 58.000 0.017 0.000 1.087 72 F CB 1.201 40.208 39.000 0.011 0.000 1.235 72 F HN -0.077 nan 8.300 nan 0.000 0.470 73 P HA -0.131 nan 4.420 nan 0.000 0.210 73 P C 0.647 178.025 177.300 0.130 0.000 1.191 73 P CA 1.427 64.596 63.100 0.115 0.000 0.917 73 P CB 0.204 31.949 31.700 0.074 0.000 0.778 74 D N -1.090 119.382 120.400 0.121 0.000 2.420 74 D HA -0.091 4.548 4.640 -0.000 0.000 0.233 74 D C 0.855 177.219 176.300 0.107 0.000 1.017 74 D CA 0.372 54.434 54.000 0.103 0.000 0.951 74 D CB -1.062 39.790 40.800 0.087 0.000 0.877 74 D HN 0.194 nan 8.370 nan 0.000 0.528 75 M N 1.335 121.013 119.600 0.129 0.000 2.685 75 M HA 0.103 4.583 4.480 -0.000 0.000 0.344 75 M C 0.862 177.246 176.300 0.139 0.000 1.754 75 M CA -0.097 55.262 55.300 0.099 0.000 1.263 75 M CB 0.072 32.720 32.600 0.081 0.000 2.042 75 M HN 0.090 nan 8.290 nan 0.000 0.459 76 G N 3.626 112.500 108.800 0.123 0.000 2.443 76 G HA2 0.097 4.057 3.960 -0.000 0.000 0.286 76 G HA3 0.097 4.057 3.960 -0.000 0.000 0.286 76 G C -0.700 174.262 174.900 0.104 0.000 1.393 76 G CA -0.637 44.533 45.100 0.116 0.000 1.080 76 G HN 0.725 nan 8.290 nan 0.000 0.566 77 S N -0.979 114.724 115.700 0.006 0.000 2.509 77 S HA 0.515 4.985 4.470 -0.000 0.000 0.297 77 S C -0.226 174.164 174.600 -0.350 0.000 1.118 77 S CA -0.466 57.604 58.200 -0.217 0.000 1.074 77 S CB 1.469 64.522 63.200 -0.246 0.000 1.038 77 S HN 0.626 nan 8.310 nan 0.000 0.498 78 L N 2.889 123.790 121.223 -0.536 0.000 2.334 78 L HA 0.762 5.102 4.340 -0.000 0.000 0.270 78 L C -1.467 175.189 176.870 -0.358 0.000 1.018 78 L CA -0.647 53.974 54.840 -0.366 0.000 0.811 78 L CB 1.493 43.377 42.059 -0.292 0.000 1.271 78 L HN 0.789 nan 8.230 nan 0.000 0.443 79 W N 4.845 125.976 121.300 -0.282 0.000 2.957 79 W HA 0.593 5.253 4.660 -0.000 0.000 0.336 79 W C -2.351 174.156 176.519 -0.020 0.000 1.087 79 W CA -0.674 56.604 57.345 -0.112 0.000 1.235 79 W CB 1.898 31.462 29.460 0.174 0.000 1.399 79 W HN 0.291 nan 8.180 nan 0.000 0.480 80 V N 5.105 124.365 119.914 -1.091 0.000 2.357 80 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 80 V C -0.259 175.156 176.094 -1.131 0.000 1.018 80 V CA -0.482 61.219 62.300 -0.999 0.000 0.841 80 V CB 1.415 32.517 31.823 -1.201 0.000 0.991 80 V HN 0.559 nan 8.190 nan 0.000 0.437 81 E N 3.363 123.156 120.200 -0.678 0.000 2.199 81 E HA 0.649 4.999 4.350 -0.000 0.000 0.269 81 E C -1.395 174.908 176.600 -0.496 0.000 0.899 81 E CA -0.497 55.630 56.400 -0.455 0.000 0.772 81 E CB 1.566 31.087 29.700 -0.298 0.000 1.155 81 E HN 0.429 nan 8.360 nan 0.000 0.408 82 F N 1.637 121.306 119.950 -0.468 0.000 2.590 82 F HA 0.661 5.188 4.527 -0.000 0.000 0.379 82 F C -0.106 175.545 175.800 -0.248 0.000 1.154 82 F CA -1.015 56.801 58.000 -0.307 0.000 1.136 82 F CB 1.344 40.251 39.000 -0.155 0.000 1.601 82 F HN 0.457 nan 8.300 nan 0.000 0.504 83 C N 0.853 120.245 119.300 0.153 0.000 3.198 83 C HA 0.180 4.640 4.460 -0.000 0.000 0.438 83 C C 0.133 175.215 174.990 0.152 0.000 0.952 83 C CA -0.981 58.118 59.018 0.135 0.000 1.216 83 C CB -0.190 27.668 27.740 0.198 0.000 1.594 83 C HN 0.847 nan 8.230 nan 0.000 0.598 84 D N 1.686 122.157 120.400 0.119 0.000 2.378 84 D HA -0.030 4.610 4.640 -0.000 0.000 0.227 84 D C 0.352 176.711 176.300 0.098 0.000 1.012 84 D CA 0.821 54.882 54.000 0.101 0.000 0.905 84 D CB 0.493 41.337 40.800 0.073 0.000 0.895 84 D HN 0.668 nan 8.370 nan 0.000 0.532 85 E N 1.306 121.575 120.200 0.114 0.000 1.944 85 E HA 0.047 4.397 4.350 -0.000 0.000 0.272 85 E C -1.688 174.977 176.600 0.107 0.000 1.195 85 E CA -1.669 54.792 56.400 0.103 0.000 0.926 85 E CB 1.127 30.895 29.700 0.114 0.000 1.051 85 E HN 0.033 nan 8.360 nan 0.000 0.404 86 P HA -0.189 nan 4.420 nan 0.000 0.218 86 P C 0.246 177.587 177.300 0.068 0.000 1.147 86 P CA 1.219 64.369 63.100 0.084 0.000 0.827 86 P CB 0.312 32.048 31.700 0.060 0.000 0.778 87 S N -0.585 115.143 115.700 0.047 0.000 2.718 87 S HA 0.297 4.767 4.470 -0.000 0.000 0.294 87 S C -0.514 174.096 174.600 0.017 0.000 1.157 87 S CA -0.793 57.410 58.200 0.005 0.000 1.121 87 S CB 0.037 63.229 63.200 -0.014 0.000 1.015 87 S HN -0.314 nan 8.310 nan 0.000 0.479 88 V N 4.877 124.800 119.914 0.015 0.000 2.540 88 V HA 0.326 4.446 4.120 -0.000 0.000 0.297 88 V C 1.460 177.541 176.094 -0.021 0.000 1.024 88 V CA 0.434 62.752 62.300 0.030 0.000 1.105 88 V CB 0.472 32.280 31.823 -0.025 0.000 0.938 88 V HN 0.863 nan 8.190 nan 0.000 0.482 89 G N 2.603 111.416 108.800 0.021 0.000 2.504 89 G HA2 0.365 4.325 3.960 -0.000 0.000 0.288 89 G HA3 0.365 4.325 3.960 -0.000 0.000 0.288 89 G C 0.841 175.745 174.900 0.008 0.000 1.182 89 G CA -0.254 44.851 45.100 0.009 0.000 0.894 89 G HN 0.636 nan 8.290 nan 0.000 0.521 90 V N 0.170 120.086 119.914 0.002 0.000 3.241 90 V HA -0.049 4.071 4.120 -0.000 0.000 0.269 90 V C 2.078 178.196 176.094 0.040 0.000 1.151 90 V CA 1.558 63.864 62.300 0.010 0.000 1.158 90 V CB -0.710 31.116 31.823 0.004 0.000 0.764 90 V HN 0.588 nan 8.190 nan 0.000 0.508 91 K N -0.006 120.424 120.400 0.049 0.000 1.997 91 K HA -0.024 4.296 4.320 -0.000 0.000 0.212 91 K C 2.020 178.684 176.600 0.107 0.000 1.033 91 K CA 1.849 58.176 56.287 0.067 0.000 0.950 91 K CB -1.453 31.083 32.500 0.059 0.000 0.751 91 K HN 0.467 nan 8.250 nan 0.000 0.444 92 T N 2.349 116.981 114.554 0.129 0.000 2.836 92 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 92 T C 1.769 176.648 174.700 0.298 0.000 1.080 92 T CA 1.774 63.997 62.100 0.205 0.000 1.128 92 T CB -0.192 68.820 68.868 0.240 0.000 0.839 92 T HN 0.110 nan 8.240 nan 0.000 0.507 93 M N 1.472 121.207 119.600 0.225 0.000 2.073 93 M HA 0.099 4.579 4.480 -0.000 0.000 0.259 93 M C 2.063 178.539 176.300 0.293 0.000 1.079 93 M CA 1.654 57.121 55.300 0.278 0.000 1.131 93 M CB -0.562 32.111 32.600 0.122 0.000 1.316 93 M HN -0.126 nan 8.290 nan 0.000 0.415 94 K N -0.246 120.257 120.400 0.172 0.000 2.173 94 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 94 K C 1.591 178.276 176.600 0.141 0.000 1.046 94 K CA 2.231 58.593 56.287 0.127 0.000 0.929 94 K CB -1.022 31.526 32.500 0.079 0.000 0.720 94 K HN 0.593 nan 8.250 nan 0.000 0.453 95 T N 0.439 115.102 114.554 0.182 0.000 2.545 95 T HA -0.172 4.178 4.350 -0.000 0.000 0.261 95 T C 1.471 176.306 174.700 0.226 0.000 1.097 95 T CA 1.658 63.863 62.100 0.174 0.000 1.189 95 T CB -0.737 68.248 68.868 0.195 0.000 0.863 95 T HN 0.345 nan 8.240 nan 0.000 0.405 96 F N 2.241 122.303 119.950 0.187 0.000 2.063 96 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 96 F C 2.300 178.224 175.800 0.206 0.000 1.109 96 F CA 1.087 59.242 58.000 0.258 0.000 1.212 96 F CB -0.996 38.259 39.000 0.425 0.000 0.973 96 F HN -0.061 nan 8.300 nan 0.000 0.480 97 V N 1.478 121.399 119.914 0.013 0.000 2.278 97 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 97 V C 2.460 178.446 176.094 -0.180 0.000 1.062 97 V CA 2.495 64.699 62.300 -0.160 0.000 1.038 97 V CB -0.754 31.088 31.823 0.031 0.000 0.646 97 V HN 0.491 nan 8.190 nan 0.000 0.447 98 I N -0.728 119.795 120.570 -0.078 0.000 2.439 98 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 98 I C 2.516 178.541 176.117 -0.153 0.000 1.139 98 I CA 1.534 62.777 61.300 -0.096 0.000 1.438 98 I CB -0.757 37.220 38.000 -0.039 0.000 1.085 98 I HN 0.395 nan 8.210 nan 0.000 0.427 99 H N 2.111 121.034 119.070 -0.246 0.000 2.321 99 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 99 H C 2.001 176.998 175.328 -0.552 0.000 1.102 99 H CA 2.113 57.948 56.048 -0.355 0.000 1.266 99 H CB -0.347 29.211 29.762 -0.340 0.000 1.363 99 H HN 0.307 nan 8.280 nan 0.000 0.492 100 I N -0.070 120.049 120.570 -0.752 0.000 2.286 100 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 100 I C 2.752 178.518 176.117 -0.585 0.000 1.104 100 I CA 1.307 62.093 61.300 -0.856 0.000 1.397 100 I CB -0.461 37.247 38.000 -0.487 0.000 1.072 100 I HN 0.328 nan 8.210 nan 0.000 0.417 101 Q N 1.085 120.665 119.800 -0.366 0.000 2.135 101 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 101 Q C 1.936 177.794 176.000 -0.236 0.000 0.981 101 Q CA 1.799 57.461 55.803 -0.233 0.000 0.856 101 Q CB 0.163 28.808 28.738 -0.155 0.000 0.902 101 Q HN 0.574 nan 8.270 nan 0.000 0.425 102 E N -0.426 119.606 120.200 -0.281 0.000 2.079 102 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 102 E C 1.902 178.318 176.600 -0.308 0.000 0.961 102 E CA 0.146 56.407 56.400 -0.231 0.000 0.823 102 E CB 0.015 29.615 29.700 -0.167 0.000 0.789 102 E HN 0.111 nan 8.360 nan 0.000 0.459 103 K N 1.095 121.182 120.400 -0.521 0.000 2.360 103 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 103 K C -0.020 176.258 176.600 -0.538 0.000 1.046 103 K CA 0.303 56.206 56.287 -0.640 0.000 0.940 103 K CB -0.585 31.120 32.500 -1.325 0.000 0.748 103 K HN 0.263 nan 8.250 nan 0.000 0.465 104 N N -0.193 118.218 118.700 -0.481 0.000 2.525 104 N HA -0.197 4.543 4.740 -0.000 0.000 0.283 104 N C -0.307 175.206 175.510 0.005 0.000 1.259 104 N CA -0.057 52.869 53.050 -0.206 0.000 0.689 104 N CB -0.727 37.709 38.487 -0.084 0.000 0.899 104 N HN 0.098 nan 8.380 nan 0.000 0.541 105 F N 0.252 120.142 119.950 -0.100 0.000 2.812 105 F HA 0.243 4.770 4.527 -0.000 0.000 0.169 105 F C 1.774 177.560 175.800 -0.024 0.000 1.243 105 F CA -0.272 57.691 58.000 -0.063 0.000 0.926 105 F CB 0.101 39.053 39.000 -0.081 0.000 2.170 105 F HN 0.328 nan 8.300 nan 0.000 0.587 106 Q N -1.199 118.751 119.800 0.250 0.000 1.835 106 Q HA 0.112 4.452 4.340 -0.000 0.000 0.166 106 Q C -0.945 175.135 176.000 0.134 0.000 0.676 106 Q CA 0.383 56.270 55.803 0.140 0.000 0.752 106 Q CB 0.578 29.387 28.738 0.119 0.000 1.193 106 Q HN 0.421 nan 8.270 nan 0.000 0.372 107 T N -0.019 114.628 114.554 0.155 0.000 2.841 107 T HA 0.789 5.139 4.350 -0.000 0.000 0.283 107 T C -0.499 174.322 174.700 0.201 0.000 1.000 107 T CA -0.227 61.962 62.100 0.150 0.000 0.977 107 T CB 1.609 70.561 68.868 0.141 0.000 0.979 107 T HN 0.270 nan 8.240 nan 0.000 0.446 108 G N 2.747 111.684 108.800 0.230 0.000 3.003 108 G HA2 0.587 4.547 3.960 -0.000 0.000 0.293 108 G HA3 0.587 4.547 3.960 -0.000 0.000 0.293 108 G C -0.538 174.643 174.900 0.468 0.000 1.553 108 G CA -0.488 44.839 45.100 0.379 0.000 1.078 108 G HN 0.732 nan 8.290 nan 0.000 0.550 109 I N 1.501 122.241 120.570 0.284 0.000 2.428 109 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 109 I C -0.811 175.355 176.117 0.082 0.000 1.019 109 I CA -0.636 60.719 61.300 0.091 0.000 1.351 109 I CB 1.594 39.456 38.000 -0.229 0.000 1.412 109 I HN 0.329 nan 8.210 nan 0.000 0.513 110 F N 6.619 126.497 119.950 -0.120 0.000 2.610 110 F HA 0.370 4.897 4.527 -0.000 0.000 0.355 110 F C -0.523 175.091 175.800 -0.310 0.000 1.140 110 F CA -0.829 56.978 58.000 -0.321 0.000 1.037 110 F CB 1.123 39.897 39.000 -0.377 0.000 1.287 110 F HN -0.001 nan 8.300 nan 0.000 0.457 111 V N 7.945 127.679 119.914 -0.300 0.000 2.287 111 V HA 0.025 4.145 4.120 -0.000 0.000 0.246 111 V C 0.015 176.021 176.094 -0.146 0.000 1.165 111 V CA -0.517 61.542 62.300 -0.402 0.000 1.088 111 V CB -1.703 29.578 31.823 -0.903 0.000 1.242 111 V HN 0.553 nan 8.190 nan 0.000 0.497 112 Y N 2.416 122.818 120.300 0.170 0.000 2.258 112 Y HA 0.369 4.919 4.550 -0.000 0.000 0.345 112 Y C 1.151 177.090 175.900 0.066 0.000 1.303 112 Y CA -0.723 57.469 58.100 0.153 0.000 1.537 112 Y CB 0.367 38.843 38.460 0.028 0.000 1.383 112 Y HN 0.418 nan 8.280 nan 0.000 0.606 113 Q N -0.178 119.892 119.800 0.449 0.000 2.205 113 Q HA 0.100 4.440 4.340 -0.000 0.000 0.193 113 Q C 0.689 176.895 176.000 0.343 0.000 0.995 113 Q CA 0.870 56.852 55.803 0.297 0.000 0.842 113 Q CB 0.080 28.929 28.738 0.185 0.000 0.941 113 Q HN 0.841 nan 8.270 nan 0.000 0.515 114 N N 0.837 119.652 118.700 0.192 0.000 2.214 114 N HA 0.066 4.806 4.740 -0.000 0.000 0.214 114 N C -1.146 174.296 175.510 -0.113 0.000 1.132 114 N CA -0.089 53.005 53.050 0.073 0.000 0.856 114 N CB 0.573 39.082 38.487 0.037 0.000 1.020 114 N HN 0.309 nan 8.380 nan 0.000 0.509 115 N N -0.503 117.968 118.700 -0.382 0.000 5.607 115 N HA -0.098 4.642 4.740 -0.000 0.000 0.241 115 N C -1.933 173.210 175.510 -0.612 0.000 1.111 115 N CA -0.377 52.201 53.050 -0.786 0.000 0.812 115 N CB -0.203 38.052 38.487 -0.388 0.000 1.685 115 N HN -0.137 nan 8.380 nan 0.000 0.462 116 I N 0.320 120.556 120.570 -0.557 0.000 2.892 116 I HA 0.327 4.497 4.170 -0.000 0.000 0.306 116 I C 0.416 176.399 176.117 -0.223 0.000 1.078 116 I CA -0.852 60.244 61.300 -0.340 0.000 1.032 116 I CB 2.124 39.917 38.000 -0.346 0.000 1.229 116 I HN 0.550 nan 8.210 nan 0.000 0.435 117 T N 5.004 119.466 114.554 -0.154 0.000 2.934 117 T HA 0.039 4.389 4.350 -0.000 0.000 0.306 117 T C -1.941 172.705 174.700 -0.091 0.000 1.042 117 T CA -0.414 61.625 62.100 -0.101 0.000 1.145 117 T CB 0.413 69.242 68.868 -0.066 0.000 0.982 117 T HN 0.399 nan 8.240 nan 0.000 0.544 118 P HA 0.056 nan 4.420 nan 0.000 0.234 118 P C 0.837 178.112 177.300 -0.041 0.000 1.167 118 P CA 0.545 63.609 63.100 -0.059 0.000 0.763 118 P CB 0.312 31.982 31.700 -0.050 0.000 0.835 119 S N -1.680 113.997 115.700 -0.038 0.000 2.524 119 S HA 0.228 4.698 4.470 -0.000 0.000 0.222 119 S C 1.797 176.386 174.600 -0.019 0.000 1.040 119 S CA 0.341 58.528 58.200 -0.022 0.000 0.915 119 S CB -0.200 62.991 63.200 -0.016 0.000 0.831 119 S HN 0.094 nan 8.310 nan 0.000 0.492 120 A N 2.258 125.058 122.820 -0.034 0.000 1.855 120 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 120 A C 2.002 179.571 177.584 -0.025 0.000 1.191 120 A CA 1.206 53.223 52.037 -0.033 0.000 0.613 120 A CB -0.671 18.285 19.000 -0.074 0.000 0.829 120 A HN 0.425 nan 8.150 nan 0.000 0.442 121 M N -0.165 119.407 119.600 -0.046 0.000 2.446 121 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 121 M C 0.928 177.230 176.300 0.003 0.000 1.066 121 M CA 0.851 56.138 55.300 -0.023 0.000 1.087 121 M CB -0.220 32.356 32.600 -0.039 0.000 1.406 121 M HN 0.144 nan 8.290 nan 0.000 0.459 122 K N 0.943 121.341 120.400 -0.002 0.000 2.643 122 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 122 K C 0.889 177.498 176.600 0.016 0.000 1.027 122 K CA 0.737 57.027 56.287 0.005 0.000 1.033 122 K CB -0.271 32.229 32.500 -0.001 0.000 0.827 122 K HN 0.466 nan 8.250 nan 0.000 0.500 123 L N -1.253 119.987 121.223 0.028 0.000 3.135 123 L HA 0.115 4.455 4.340 -0.000 0.000 0.279 123 L C 1.454 178.358 176.870 0.057 0.000 1.200 123 L CA -0.136 54.727 54.840 0.040 0.000 1.016 123 L CB 0.452 42.540 42.059 0.047 0.000 1.391 123 L HN -0.252 nan 8.230 nan 0.000 0.588 124 V N 0.876 120.827 119.914 0.063 0.000 2.331 124 V HA -0.007 4.113 4.120 -0.000 0.000 0.242 124 V C -0.821 175.310 176.094 0.062 0.000 1.034 124 V CA 1.223 63.575 62.300 0.086 0.000 1.027 124 V CB -0.936 30.948 31.823 0.101 0.000 0.667 124 V HN 0.329 nan 8.190 nan 0.000 0.457 125 P HA 0.074 nan 4.420 nan 0.000 0.246 125 P C 0.356 177.672 177.300 0.026 0.000 1.686 125 P CA 0.711 63.833 63.100 0.037 0.000 0.867 125 P CB -0.185 31.534 31.700 0.032 0.000 1.733 126 S N -0.859 114.856 115.700 0.025 0.000 2.701 126 S HA 0.208 4.678 4.470 -0.000 0.000 0.242 126 S C 0.802 175.406 174.600 0.007 0.000 1.025 126 S CA -0.432 57.777 58.200 0.015 0.000 1.016 126 S CB -0.632 62.578 63.200 0.016 0.000 0.977 126 S HN 0.324 nan 8.310 nan 0.000 0.546 127 I N -0.518 120.056 120.570 0.005 0.000 2.953 127 I HA 0.507 4.677 4.170 -0.000 0.000 0.325 127 I C -3.097 173.017 176.117 -0.004 0.000 1.421 127 I CA -2.119 59.176 61.300 -0.009 0.000 0.845 127 I CB 1.261 39.243 38.000 -0.030 0.000 2.186 127 I HN -0.149 nan 8.210 nan 0.000 0.604 128 P HA 0.328 nan 4.420 nan 0.000 0.277 128 P C -1.427 175.877 177.300 0.007 0.000 1.240 128 P CA -0.580 62.527 63.100 0.012 0.000 0.798 128 P CB 0.698 32.408 31.700 0.016 0.000 0.979 129 P HA -0.144 nan 4.420 nan 0.000 0.205 129 P C 0.348 177.665 177.300 0.029 0.000 1.181 129 P CA 0.779 63.893 63.100 0.023 0.000 0.933 129 P CB -0.919 30.797 31.700 0.027 0.000 0.775 130 A N 0.640 123.480 122.820 0.032 0.000 2.583 130 A HA 0.094 4.414 4.320 -0.000 0.000 0.254 130 A C 0.631 178.243 177.584 0.046 0.000 0.960 130 A CA 1.243 53.307 52.037 0.045 0.000 0.904 130 A CB -0.894 18.123 19.000 0.028 0.000 0.827 130 A HN 0.602 nan 8.150 nan 0.000 0.450 131 T N 0.562 115.158 114.554 0.069 0.000 2.908 131 T HA 0.750 5.100 4.350 -0.000 0.000 0.290 131 T C -0.203 174.567 174.700 0.118 0.000 1.034 131 T CA -0.706 61.442 62.100 0.080 0.000 1.010 131 T CB 1.333 70.247 68.868 0.076 0.000 1.068 131 T HN 0.538 nan 8.240 nan 0.000 0.481 132 I N 1.090 121.746 120.570 0.142 0.000 2.562 132 I HA 0.505 4.675 4.170 -0.000 0.000 0.301 132 I C -0.045 176.216 176.117 0.239 0.000 1.003 132 I CA -0.935 60.501 61.300 0.227 0.000 1.127 132 I CB 1.962 40.128 38.000 0.276 0.000 1.304 132 I HN 0.657 nan 8.210 nan 0.000 0.446 133 E N 2.589 122.970 120.200 0.302 0.000 2.234 133 E HA 0.348 4.697 4.350 -0.000 0.000 0.266 133 E C -1.027 175.820 176.600 0.411 0.000 0.877 133 E CA -0.619 55.983 56.400 0.337 0.000 0.758 133 E CB 2.688 32.625 29.700 0.396 0.000 1.170 133 E HN 0.525 nan 8.360 nan 0.000 0.415 134 T N 2.062 116.825 114.554 0.348 0.000 2.867 134 T HA 0.636 4.986 4.350 -0.000 0.000 0.282 134 T C -1.264 173.608 174.700 0.286 0.000 1.000 134 T CA -0.321 61.966 62.100 0.312 0.000 1.042 134 T CB 0.303 69.304 68.868 0.221 0.000 0.973 134 T HN 0.256 nan 8.240 nan 0.000 0.465 135 F N 3.319 123.134 119.950 -0.225 0.000 2.591 135 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 135 F C 0.179 175.429 175.800 -0.917 0.000 1.098 135 F CA -1.278 56.497 58.000 -0.375 0.000 0.937 135 F CB 1.959 40.795 39.000 -0.274 0.000 1.250 135 F HN 0.524 nan 8.300 nan 0.000 0.447 136 N N 1.845 120.165 118.700 -0.633 0.000 2.515 136 N HA 0.144 4.884 4.740 -0.000 0.000 0.279 136 N C 0.632 175.957 175.510 -0.308 0.000 1.164 136 N CA 0.043 52.654 53.050 -0.731 0.000 0.982 136 N CB 1.340 39.767 38.487 -0.102 0.000 1.170 136 N HN 0.777 nan 8.380 nan 0.000 0.474 137 E N 1.853 121.934 120.200 -0.198 0.000 2.015 137 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 137 E C 1.536 178.121 176.600 -0.025 0.000 0.991 137 E CA 1.320 57.671 56.400 -0.081 0.000 0.802 137 E CB -0.224 29.474 29.700 -0.005 0.000 0.759 137 E HN 0.749 nan 8.360 nan 0.000 0.447 138 A N 1.417 124.241 122.820 0.006 0.000 2.084 138 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 138 A C 2.273 179.854 177.584 -0.005 0.000 1.161 138 A CA 1.650 53.694 52.037 0.013 0.000 0.653 138 A CB -0.505 18.513 19.000 0.030 0.000 0.802 138 A HN 0.289 nan 8.150 nan 0.000 0.457 139 A N -0.745 122.066 122.820 -0.016 0.000 2.067 139 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 139 A C 1.689 179.274 177.584 0.002 0.000 1.156 139 A CA 1.016 53.042 52.037 -0.018 0.000 0.683 139 A CB -0.257 18.718 19.000 -0.041 0.000 0.808 139 A HN 0.486 nan 8.150 nan 0.000 0.455 140 L N -0.721 120.503 121.223 0.002 0.000 2.728 140 L HA 0.114 4.454 4.340 -0.000 0.000 0.238 140 L C 1.609 178.456 176.870 -0.038 0.000 1.143 140 L CA -0.133 54.712 54.840 0.007 0.000 0.937 140 L CB 0.018 42.081 42.059 0.007 0.000 1.225 140 L HN 0.088 nan 8.230 nan 0.000 0.507 141 V N 0.082 119.971 119.914 -0.041 0.000 2.287 141 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 141 V C 1.180 177.209 176.094 -0.109 0.000 1.053 141 V CA 1.181 63.441 62.300 -0.067 0.000 1.027 141 V CB -0.132 31.667 31.823 -0.041 0.000 0.646 141 V HN 0.177 nan 8.190 nan 0.000 0.447 142 V N 0.557 120.419 119.914 -0.088 0.000 2.581 142 V HA 0.379 4.498 4.120 -0.000 0.000 0.303 142 V C -0.173 175.856 176.094 -0.108 0.000 1.041 142 V CA -0.786 61.448 62.300 -0.110 0.000 0.907 142 V CB 1.709 33.490 31.823 -0.070 0.000 0.994 142 V HN 0.410 nan 8.190 nan 0.000 0.442 143 N N 3.124 121.721 118.700 -0.171 0.000 2.420 143 N HA 0.238 4.977 4.740 -0.000 0.000 0.249 143 N C 1.013 176.465 175.510 -0.098 0.000 1.033 143 N CA -0.356 52.602 53.050 -0.154 0.000 0.944 143 N CB 0.897 39.203 38.487 -0.302 0.000 1.113 143 N HN 0.676 nan 8.380 nan 0.000 0.502 144 I N 1.432 121.936 120.570 -0.110 0.000 2.163 144 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 144 I C 1.994 178.059 176.117 -0.086 0.000 1.085 144 I CA 1.641 62.887 61.300 -0.091 0.000 1.347 144 I CB -1.280 36.640 38.000 -0.132 0.000 1.044 144 I HN 0.478 nan 8.210 nan 0.000 0.408 145 T N -1.174 113.219 114.554 -0.268 0.000 2.802 145 T HA -0.293 4.057 4.350 -0.000 0.000 0.269 145 T C 1.540 176.199 174.700 -0.067 0.000 1.062 145 T CA 2.149 64.088 62.100 -0.269 0.000 1.133 145 T CB -1.097 67.414 68.868 -0.595 0.000 0.852 145 T HN 0.548 nan 8.240 nan 0.000 0.485 146 H N -0.293 118.695 119.070 -0.136 0.000 2.556 146 H HA 0.280 4.836 4.556 -0.000 0.000 0.268 146 H C 0.655 175.955 175.328 -0.047 0.000 0.996 146 H CA -0.078 55.923 56.048 -0.079 0.000 1.157 146 H CB -0.569 29.148 29.762 -0.076 0.000 1.355 146 H HN 0.658 nan 8.280 nan 0.000 0.597 147 H N 0.259 119.329 119.070 0.001 0.000 2.732 147 H HA -0.004 4.551 4.556 -0.000 0.000 0.351 147 H C 1.587 176.900 175.328 -0.025 0.000 1.090 147 H CA 0.195 56.233 56.048 -0.016 0.000 1.431 147 H CB 0.735 30.478 29.762 -0.031 0.000 1.447 147 H HN 0.262 nan 8.280 nan 0.000 0.582 148 E N 3.071 122.922 120.200 -0.582 0.000 2.082 148 E HA -0.253 4.097 4.350 -0.000 0.000 0.215 148 E C 1.541 178.106 176.600 -0.058 0.000 1.048 148 E CA 2.181 58.396 56.400 -0.309 0.000 0.869 148 E CB -0.039 29.424 29.700 -0.396 0.000 0.773 148 E HN 0.717 nan 8.360 nan 0.000 0.466 149 L N 0.704 122.012 121.223 0.142 0.000 2.465 149 L HA 0.003 4.343 4.340 -0.000 0.000 0.224 149 L C 0.419 177.364 176.870 0.125 0.000 1.145 149 L CA -0.049 54.886 54.840 0.158 0.000 0.834 149 L CB -0.030 42.144 42.059 0.192 0.000 0.944 149 L HN -0.025 nan 8.230 nan 0.000 0.451 150 V N 2.082 122.077 119.914 0.135 0.000 2.368 150 V HA 0.238 4.358 4.120 -0.000 0.000 0.266 150 V C -1.640 174.493 176.094 0.065 0.000 1.045 150 V CA -1.426 60.925 62.300 0.087 0.000 0.899 150 V CB 0.455 32.303 31.823 0.043 0.000 1.006 150 V HN 0.063 nan 8.190 nan 0.000 0.470 151 P HA 0.259 nan 4.420 nan 0.000 0.276 151 P C -0.727 176.649 177.300 0.128 0.000 1.252 151 P CA -0.826 62.306 63.100 0.054 0.000 0.802 151 P CB 1.144 32.844 31.700 -0.001 0.000 1.035 152 K N 1.397 121.827 120.400 0.050 0.000 2.412 152 K HA 0.117 4.437 4.320 -0.000 0.000 0.284 152 K C -0.168 176.484 176.600 0.087 0.000 1.046 152 K CA 0.415 56.748 56.287 0.078 0.000 0.999 152 K CB -0.458 32.045 32.500 0.005 0.000 0.941 152 K HN 0.429 nan 8.250 nan 0.000 0.474 153 H N 2.827 121.883 119.070 -0.023 0.000 2.530 153 H HA 0.648 5.204 4.556 -0.000 0.000 0.342 153 H C -0.424 174.907 175.328 0.004 0.000 1.312 153 H CA -0.596 55.443 56.048 -0.015 0.000 1.376 153 H CB 0.921 30.690 29.762 0.012 0.000 1.692 153 H HN 0.478 nan 8.280 nan 0.000 0.622 154 I N 0.675 121.332 120.570 0.146 0.000 2.724 154 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 154 I C -0.443 175.752 176.117 0.130 0.000 1.388 154 I CA -0.550 60.817 61.300 0.111 0.000 1.081 154 I CB 1.527 39.564 38.000 0.061 0.000 1.368 154 I HN 0.360 nan 8.210 nan 0.000 0.429 155 R N 4.636 125.226 120.500 0.151 0.000 2.944 155 R HA 0.491 4.831 4.340 -0.000 0.000 0.279 155 R C -0.907 175.541 176.300 0.248 0.000 1.048 155 R CA 0.167 56.377 56.100 0.184 0.000 1.196 155 R CB 0.430 30.820 30.300 0.151 0.000 1.134 155 R HN 0.429 nan 8.270 nan 0.000 0.525 156 L N 1.026 122.410 121.223 0.270 0.000 2.482 156 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 156 L C -0.208 176.786 176.870 0.207 0.000 0.967 156 L CA -0.834 54.124 54.840 0.197 0.000 0.851 156 L CB 2.098 44.241 42.059 0.140 0.000 1.242 156 L HN 0.815 nan 8.230 nan 0.000 0.404 157 S N 0.499 116.218 115.700 0.032 0.000 2.554 157 S HA -0.076 4.394 4.470 -0.000 0.000 0.290 157 S C 1.406 176.039 174.600 0.055 0.000 1.309 157 S CA 0.097 58.283 58.200 -0.024 0.000 1.047 157 S CB 1.115 64.156 63.200 -0.266 0.000 0.828 157 S HN 0.829 nan 8.310 nan 0.000 0.509 158 S N 1.240 116.992 115.700 0.087 0.000 2.461 158 S HA -0.211 4.259 4.470 -0.000 0.000 0.246 158 S C 0.967 175.584 174.600 0.027 0.000 1.007 158 S CA 1.459 59.697 58.200 0.063 0.000 0.976 158 S CB -0.636 62.602 63.200 0.063 0.000 0.763 158 S HN 0.820 nan 8.310 nan 0.000 0.508 159 D N 1.478 121.881 120.400 0.005 0.000 2.202 159 D HA -0.018 4.622 4.640 -0.000 0.000 0.214 159 D C 2.003 178.296 176.300 -0.012 0.000 0.967 159 D CA 1.044 55.038 54.000 -0.010 0.000 0.871 159 D CB -0.406 40.377 40.800 -0.027 0.000 1.020 159 D HN 0.588 nan 8.370 nan 0.000 0.474 160 E N 1.261 121.450 120.200 -0.019 0.000 2.147 160 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 160 E C 2.081 178.682 176.600 0.001 0.000 1.005 160 E CA 1.080 57.475 56.400 -0.007 0.000 0.810 160 E CB -0.022 29.678 29.700 -0.000 0.000 0.736 160 E HN 0.224 nan 8.360 nan 0.000 0.460 161 K N 1.240 121.647 120.400 0.012 0.000 2.007 161 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 161 K C 2.153 178.745 176.600 -0.014 0.000 1.047 161 K CA 0.981 57.269 56.287 0.002 0.000 0.937 161 K CB -0.007 32.510 32.500 0.028 0.000 0.718 161 K HN -0.111 nan 8.250 nan 0.000 0.438 162 R N 0.506 121.004 120.500 -0.003 0.000 2.170 162 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 162 R C 2.230 178.523 176.300 -0.012 0.000 1.145 162 R CA 1.865 57.962 56.100 -0.005 0.000 0.984 162 R CB -0.146 30.154 30.300 -0.000 0.000 0.869 162 R HN 0.365 nan 8.270 nan 0.000 0.455 163 E N 0.496 120.686 120.200 -0.017 0.000 2.046 163 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 163 E C 1.680 178.265 176.600 -0.024 0.000 0.982 163 E CA 0.715 57.103 56.400 -0.020 0.000 0.800 163 E CB -0.214 29.475 29.700 -0.019 0.000 0.756 163 E HN 0.138 nan 8.360 nan 0.000 0.449 164 L N 0.418 121.610 121.223 -0.052 0.000 2.013 164 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 164 L C 2.169 179.026 176.870 -0.022 0.000 1.073 164 L CA 1.755 56.534 54.840 -0.102 0.000 0.753 164 L CB -0.481 41.398 42.059 -0.299 0.000 0.890 164 L HN 0.283 nan 8.230 nan 0.000 0.432 165 L N -0.725 120.478 121.223 -0.033 0.000 2.017 165 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 165 L C 2.668 179.550 176.870 0.021 0.000 1.073 165 L CA 1.833 56.671 54.840 -0.004 0.000 0.745 165 L CB -0.818 41.235 42.059 -0.010 0.000 0.894 165 L HN 0.337 nan 8.230 nan 0.000 0.432 166 K N 0.200 120.602 120.400 0.004 0.000 2.002 166 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 166 K C 2.239 178.828 176.600 -0.018 0.000 1.048 166 K CA 1.175 57.458 56.287 -0.006 0.000 0.930 166 K CB 0.052 32.543 32.500 -0.016 0.000 0.714 166 K HN 0.084 nan 8.250 nan 0.000 0.438 167 R N -0.353 120.127 120.500 -0.033 0.000 2.285 167 R HA -0.097 4.243 4.340 -0.000 0.000 0.213 167 R C 0.747 176.902 176.300 -0.241 0.000 1.068 167 R CA 0.992 57.011 56.100 -0.134 0.000 1.004 167 R CB -0.311 29.886 30.300 -0.171 0.000 0.873 167 R HN 0.427 nan 8.270 nan 0.000 0.467 168 Y N -0.638 119.625 120.300 -0.062 0.000 2.641 168 Y HA 0.291 4.840 4.550 -0.000 0.000 0.248 168 Y C 0.200 176.079 175.900 -0.034 0.000 1.170 168 Y CA -0.546 57.525 58.100 -0.049 0.000 1.201 168 Y CB 0.520 38.938 38.460 -0.070 0.000 1.232 168 Y HN -0.144 nan 8.280 nan 0.000 0.537 169 R N 0.797 121.343 120.500 0.077 0.000 3.502 169 R HA -0.204 4.136 4.340 -0.000 0.000 0.266 169 R C -0.932 175.398 176.300 0.050 0.000 1.077 169 R CA 0.521 56.648 56.100 0.045 0.000 0.718 169 R CB -2.283 28.035 30.300 0.031 0.000 1.120 169 R HN 0.324 nan 8.270 nan 0.000 0.457 170 L N 0.895 122.150 121.223 0.053 0.000 2.343 170 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 170 L C 0.831 177.708 176.870 0.013 0.000 1.056 170 L CA -0.887 53.970 54.840 0.029 0.000 0.804 170 L CB 0.917 42.982 42.059 0.009 0.000 1.203 170 L HN -0.139 nan 8.230 nan 0.000 0.440 171 K N 1.289 121.695 120.400 0.010 0.000 2.127 171 K HA 0.219 4.539 4.320 -0.000 0.000 0.240 171 K C 0.654 177.256 176.600 0.003 0.000 1.024 171 K CA -0.511 55.780 56.287 0.007 0.000 0.918 171 K CB 0.993 33.497 32.500 0.008 0.000 1.108 171 K HN 0.489 nan 8.250 nan 0.000 0.485 172 E N 0.647 120.849 120.200 0.004 0.000 2.072 172 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 172 E C 1.359 177.962 176.600 0.004 0.000 0.985 172 E CA 1.426 57.828 56.400 0.003 0.000 0.801 172 E CB 0.098 29.803 29.700 0.008 0.000 0.750 172 E HN 0.628 nan 8.360 nan 0.000 0.452 173 S N 0.275 115.978 115.700 0.006 0.000 2.584 173 S HA -0.146 4.324 4.470 -0.000 0.000 0.240 173 S C 1.347 175.951 174.600 0.006 0.000 0.975 173 S CA 0.666 58.871 58.200 0.007 0.000 0.949 173 S CB -0.108 63.096 63.200 0.008 0.000 0.761 173 S HN 0.255 nan 8.310 nan 0.000 0.536 174 Q N 0.049 119.850 119.800 0.003 0.000 2.247 174 Q HA 0.414 4.754 4.340 -0.000 0.000 0.204 174 Q C -0.470 175.527 176.000 -0.007 0.000 0.872 174 Q CA -0.110 55.694 55.803 0.001 0.000 0.951 174 Q CB 0.320 29.060 28.738 0.003 0.000 1.099 174 Q HN 0.511 nan 8.270 nan 0.000 0.501 175 L N 1.714 122.933 121.223 -0.006 0.000 2.309 175 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 175 L C -2.248 174.628 176.870 0.010 0.000 1.036 175 L CA -2.244 52.592 54.840 -0.007 0.000 0.806 175 L CB 1.197 43.250 42.059 -0.009 0.000 1.220 175 L HN -0.192 nan 8.230 nan 0.000 0.429 176 P HA 0.066 nan 4.420 nan 0.000 0.261 176 P C -0.943 176.374 177.300 0.028 0.000 1.203 176 P CA 0.181 63.295 63.100 0.023 0.000 0.767 176 P CB 0.271 31.988 31.700 0.027 0.000 0.785 177 R N 3.170 123.685 120.500 0.025 0.000 2.560 177 R HA 0.601 4.941 4.340 -0.000 0.000 0.270 177 R C 0.173 176.494 176.300 0.034 0.000 1.074 177 R CA -0.738 55.379 56.100 0.029 0.000 1.140 177 R CB 1.001 31.315 30.300 0.023 0.000 1.073 177 R HN 0.465 nan 8.270 nan 0.000 0.527 178 I N 0.861 121.456 120.570 0.041 0.000 2.545 178 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 178 I C -0.480 175.659 176.117 0.038 0.000 1.040 178 I CA -0.918 60.412 61.300 0.049 0.000 1.068 178 I CB 2.016 40.062 38.000 0.077 0.000 1.251 178 I HN 0.417 nan 8.210 nan 0.000 0.424 179 Q N 5.897 125.714 119.800 0.029 0.000 2.330 179 Q HA 0.030 4.370 4.340 -0.000 0.000 0.279 179 Q C 0.745 176.755 176.000 0.017 0.000 1.024 179 Q CA 0.324 56.137 55.803 0.017 0.000 0.900 179 Q CB 1.018 29.761 28.738 0.007 0.000 1.221 179 Q HN 0.657 nan 8.270 nan 0.000 0.396 180 R N 2.198 122.705 120.500 0.013 0.000 2.152 180 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 180 R C 1.050 177.350 176.300 0.000 0.000 1.117 180 R CA 1.444 57.552 56.100 0.013 0.000 0.981 180 R CB 0.150 30.458 30.300 0.012 0.000 0.870 180 R HN 0.611 nan 8.270 nan 0.000 0.451 181 A N 0.307 123.121 122.820 -0.011 0.000 2.423 181 A HA 0.065 4.385 4.320 -0.000 0.000 0.246 181 A C -0.190 177.374 177.584 -0.033 0.000 1.278 181 A CA -0.408 51.611 52.037 -0.032 0.000 0.903 181 A CB -0.004 18.975 19.000 -0.035 0.000 0.997 181 A HN 0.265 nan 8.150 nan 0.000 0.510 182 D N 0.717 121.108 120.400 -0.016 0.000 2.455 182 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 182 D C -1.474 174.808 176.300 -0.031 0.000 1.138 182 D CA -1.266 52.724 54.000 -0.016 0.000 0.877 182 D CB 1.247 42.051 40.800 0.006 0.000 1.187 182 D HN -0.007 nan 8.370 nan 0.000 0.451 183 P HA -0.205 nan 4.420 nan 0.000 0.214 183 P C 1.536 178.816 177.300 -0.033 0.000 1.172 183 P CA 0.871 63.939 63.100 -0.053 0.000 0.925 183 P CB 0.217 31.873 31.700 -0.073 0.000 0.793 184 V N -0.676 119.178 119.914 -0.099 0.000 2.759 184 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 184 V C 2.340 178.401 176.094 -0.055 0.000 1.080 184 V CA 1.914 64.117 62.300 -0.163 0.000 1.101 184 V CB -1.691 29.833 31.823 -0.499 0.000 0.698 184 V HN 0.115 nan 8.190 nan 0.000 0.477 185 A N -0.170 122.637 122.820 -0.021 0.000 1.930 185 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 185 A C 2.184 179.806 177.584 0.062 0.000 1.175 185 A CA 1.563 53.617 52.037 0.029 0.000 0.627 185 A CB -0.349 18.669 19.000 0.029 0.000 0.815 185 A HN 0.505 nan 8.150 nan 0.000 0.443 186 L N -2.504 118.762 121.223 0.072 0.000 2.044 186 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 186 L C 2.525 179.547 176.870 0.253 0.000 1.075 186 L CA 1.479 56.393 54.840 0.124 0.000 0.747 186 L CB -0.765 41.297 42.059 0.004 0.000 0.903 186 L HN 0.526 nan 8.230 nan 0.000 0.435 187 Y N 1.113 121.477 120.300 0.106 0.000 2.173 187 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 187 Y C 1.912 177.832 175.900 0.033 0.000 1.192 187 Y CA 1.599 59.757 58.100 0.096 0.000 1.176 187 Y CB -0.099 38.367 38.460 0.009 0.000 0.969 187 Y HN 0.079 nan 8.280 nan 0.000 0.519 188 L N -0.597 120.674 121.223 0.080 0.000 2.769 188 L HA 0.297 4.637 4.340 -0.000 0.000 0.240 188 L C 1.264 178.110 176.870 -0.039 0.000 1.163 188 L CA 0.242 55.062 54.840 -0.034 0.000 0.962 188 L CB -0.394 41.686 42.059 0.034 0.000 1.258 188 L HN 0.313 nan 8.230 nan 0.000 0.513 189 G N 1.758 110.571 108.800 0.022 0.000 2.393 189 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.299 189 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.299 189 G C 0.216 175.124 174.900 0.012 0.000 0.990 189 G CA 0.077 45.198 45.100 0.035 0.000 1.118 189 G HN 0.257 nan 8.290 nan 0.000 0.513 190 L N -0.661 120.580 121.223 0.030 0.000 2.472 190 L HA 0.449 4.789 4.340 -0.000 0.000 0.260 190 L C 0.866 177.754 176.870 0.029 0.000 1.209 190 L CA 0.210 55.066 54.840 0.027 0.000 0.817 190 L CB 0.611 42.697 42.059 0.045 0.000 1.106 190 L HN 0.351 nan 8.230 nan 0.000 0.479 191 K N 1.762 122.179 120.400 0.028 0.000 2.535 191 K HA 0.296 4.616 4.320 -0.000 0.000 0.250 191 K C -0.892 175.727 176.600 0.032 0.000 0.948 191 K CA -1.032 55.273 56.287 0.030 0.000 0.796 191 K CB 2.141 34.656 32.500 0.025 0.000 1.216 191 K HN 0.417 nan 8.250 nan 0.000 0.432 192 R N 1.207 121.725 120.500 0.030 0.000 3.752 192 R HA -0.219 4.121 4.340 -0.000 0.000 0.227 192 R C 0.572 176.891 176.300 0.031 0.000 0.592 192 R CA 2.168 58.285 56.100 0.029 0.000 0.981 192 R CB -0.884 29.431 30.300 0.025 0.000 0.973 192 R HN 1.049 nan 8.270 nan 0.000 0.330 193 G N 2.616 111.436 108.800 0.034 0.000 2.481 193 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.200 193 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.200 193 G C -0.132 174.795 174.900 0.044 0.000 1.012 193 G CA -0.025 45.096 45.100 0.035 0.000 0.676 193 G HN 0.611 nan 8.290 nan 0.000 0.488 194 E N 0.070 120.300 120.200 0.050 0.000 2.409 194 E HA 0.477 4.827 4.350 -0.000 0.000 0.257 194 E C -0.407 176.236 176.600 0.072 0.000 1.150 194 E CA 0.162 56.602 56.400 0.065 0.000 0.942 194 E CB 1.804 31.542 29.700 0.062 0.000 0.979 194 E HN 0.180 nan 8.360 nan 0.000 0.447 195 V N 2.026 121.994 119.914 0.090 0.000 2.638 195 V HA 0.228 4.348 4.120 -0.000 0.000 0.306 195 V C -0.050 176.120 176.094 0.127 0.000 1.052 195 V CA -0.829 61.532 62.300 0.102 0.000 0.885 195 V CB 1.582 33.463 31.823 0.098 0.000 0.999 195 V HN 0.503 nan 8.190 nan 0.000 0.424 196 V N 1.666 121.652 119.914 0.120 0.000 2.973 196 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 196 V C -0.233 175.895 176.094 0.058 0.000 1.066 196 V CA -0.934 61.431 62.300 0.108 0.000 1.021 196 V CB 1.564 33.470 31.823 0.138 0.000 1.076 196 V HN 0.905 nan 8.190 nan 0.000 0.462 197 K N 2.476 122.859 120.400 -0.029 0.000 2.449 197 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 197 K C -1.128 175.269 176.600 -0.338 0.000 0.989 197 K CA -0.606 55.530 56.287 -0.251 0.000 0.916 197 K CB 1.000 33.407 32.500 -0.155 0.000 1.136 197 K HN 0.789 nan 8.250 nan 0.000 0.439 198 I N 6.110 126.397 120.570 -0.471 0.000 2.352 198 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 198 I C -0.048 175.828 176.117 -0.402 0.000 1.036 198 I CA -0.507 60.504 61.300 -0.482 0.000 1.336 198 I CB 0.788 38.476 38.000 -0.520 0.000 1.407 198 I HN 0.469 nan 8.210 nan 0.000 0.497 199 I N 7.658 128.061 120.570 -0.279 0.000 2.382 199 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 199 I C -0.043 175.999 176.117 -0.125 0.000 1.002 199 I CA -0.591 60.580 61.300 -0.215 0.000 1.135 199 I CB 1.025 38.928 38.000 -0.162 0.000 1.288 199 I HN 0.683 nan 8.210 nan 0.000 0.448 200 R N 4.613 125.063 120.500 -0.084 0.000 2.912 200 R HA 0.661 5.001 4.340 -0.000 0.000 0.262 200 R C -0.945 175.365 176.300 0.017 0.000 1.057 200 R CA -1.228 54.860 56.100 -0.021 0.000 0.981 200 R CB 1.440 31.740 30.300 -0.000 0.000 1.201 200 R HN 0.135 nan 8.270 nan 0.000 0.484 201 K N 0.623 121.031 120.400 0.013 0.000 2.180 201 K HA 0.250 4.569 4.320 -0.000 0.000 0.251 201 K C -0.374 176.246 176.600 0.035 0.000 1.014 201 K CA -0.260 56.038 56.287 0.019 0.000 0.913 201 K CB 1.127 33.629 32.500 0.004 0.000 1.008 201 K HN 0.604 nan 8.250 nan 0.000 0.490 202 S N 0.093 115.810 115.700 0.028 0.000 2.619 202 S HA 0.125 4.595 4.470 -0.000 0.000 0.280 202 S C 0.397 174.997 174.600 -0.001 0.000 1.150 202 S CA -0.704 57.505 58.200 0.016 0.000 0.978 202 S CB 0.661 63.878 63.200 0.029 0.000 1.041 202 S HN 0.545 nan 8.310 nan 0.000 0.485 203 E N 2.248 122.441 120.200 -0.012 0.000 2.478 203 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 203 E C 1.226 177.816 176.600 -0.017 0.000 1.046 203 E CA 0.994 57.386 56.400 -0.013 0.000 0.870 203 E CB 0.014 29.705 29.700 -0.015 0.000 0.818 203 E HN 0.484 nan 8.360 nan 0.000 0.527 204 T N 0.068 114.607 114.554 -0.024 0.000 3.045 204 T HA -0.002 4.348 4.350 -0.000 0.000 0.239 204 T C 1.551 176.241 174.700 -0.016 0.000 1.008 204 T CA 0.914 62.997 62.100 -0.028 0.000 1.143 204 T CB 0.058 68.894 68.868 -0.052 0.000 0.894 204 T HN 0.248 nan 8.240 nan 0.000 0.451 205 S N -0.597 115.099 115.700 -0.008 0.000 2.843 205 S HA 0.547 5.017 4.470 -0.000 0.000 0.249 205 S C 1.522 176.138 174.600 0.027 0.000 1.047 205 S CA 0.575 58.783 58.200 0.013 0.000 1.042 205 S CB 0.095 63.311 63.200 0.027 0.000 0.936 205 S HN 0.871 nan 8.310 nan 0.000 0.531 206 G N 2.268 111.079 108.800 0.019 0.000 4.825 206 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.224 206 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.224 206 G C 0.089 175.007 174.900 0.030 0.000 1.356 206 G CA 0.358 45.470 45.100 0.020 0.000 0.966 206 G HN 0.705 nan 8.290 nan 0.000 0.690 207 R N -0.954 119.575 120.500 0.048 0.000 2.673 207 R HA 0.615 4.955 4.340 -0.000 0.000 0.281 207 R C -1.680 174.693 176.300 0.121 0.000 0.991 207 R CA -0.701 55.433 56.100 0.057 0.000 0.896 207 R CB 2.343 32.656 30.300 0.022 0.000 1.201 207 R HN 0.432 nan 8.270 nan 0.000 0.457 208 Y N 0.542 120.818 120.300 -0.039 0.000 2.492 208 Y HA 0.653 5.203 4.550 -0.000 0.000 0.346 208 Y C -1.664 174.188 175.900 -0.081 0.000 0.997 208 Y CA -0.951 57.123 58.100 -0.043 0.000 1.025 208 Y CB 2.203 40.640 38.460 -0.039 0.000 1.263 208 Y HN 0.736 nan 8.280 nan 0.000 0.454 209 A N 4.054 126.374 122.820 -0.833 0.000 2.291 209 A HA 0.684 5.004 4.320 -0.000 0.000 0.311 209 A C -0.897 175.999 177.584 -1.147 0.000 1.224 209 A CA -0.385 51.166 52.037 -0.809 0.000 0.821 209 A CB 0.943 19.669 19.000 -0.456 0.000 1.172 209 A HN 0.672 nan 8.150 nan 0.000 0.494 210 S N 1.280 116.386 115.700 -0.989 0.000 2.648 210 S HA 0.858 5.328 4.470 -0.000 0.000 0.305 210 S C -1.303 172.819 174.600 -0.796 0.000 1.094 210 S CA -0.325 57.455 58.200 -0.700 0.000 0.983 210 S CB 0.663 63.665 63.200 -0.331 0.000 1.101 210 S HN 0.490 nan 8.310 nan 0.000 0.514 211 Y N 0.810 120.995 120.300 -0.192 0.000 2.499 211 Y HA 0.638 5.188 4.550 -0.000 0.000 0.347 211 Y C 0.458 176.302 175.900 -0.093 0.000 0.987 211 Y CA -0.935 57.081 58.100 -0.140 0.000 1.044 211 Y CB 1.495 39.871 38.460 -0.140 0.000 1.245 211 Y HN 0.376 nan 8.280 nan 0.000 0.461 212 R N 2.893 123.437 120.500 0.073 0.000 2.502 212 R HA 0.453 4.793 4.340 -0.000 0.000 0.300 212 R C -1.205 175.138 176.300 0.073 0.000 0.984 212 R CA -0.710 55.421 56.100 0.053 0.000 0.882 212 R CB 2.619 32.935 30.300 0.027 0.000 1.180 212 R HN 0.813 nan 8.270 nan 0.000 0.444 213 I N 1.322 121.928 120.570 0.059 0.000 2.677 213 I HA 0.204 4.374 4.170 -0.000 0.000 0.305 213 I C -0.075 176.072 176.117 0.050 0.000 0.988 213 I CA -0.447 60.885 61.300 0.053 0.000 1.260 213 I CB 1.351 39.373 38.000 0.037 0.000 1.410 213 I HN 0.579 nan 8.210 nan 0.000 0.523 214 C N 8.206 127.535 119.300 0.049 0.000 2.347 214 C HA 0.436 4.895 4.460 -0.000 0.000 0.353 214 C C 0.498 175.508 174.990 0.033 0.000 1.273 214 C CA -0.813 58.231 59.018 0.044 0.000 1.861 214 C CB 0.035 27.802 27.740 0.046 0.000 2.420 214 C HN 0.702 nan 8.230 nan 0.000 0.542 215 M N 0.000 119.617 119.600 0.029 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.313 55.300 0.022 0.000 0.988 215 M CB 0.000 32.611 32.600 0.018 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411