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 2hx1_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXQIESFKSL LPKYKCIFFD AFGVLKTYNG LLPGIENTFD YLKAQGQDYY DATA SEQUENCE IVTNDASRSP EQLADSYHKL GLFSITADKI ISSGXITKEY IDLKVDGGIV DATA SEQUENCE AYLGTANSAN YLVSDGIKXL PVSAIDDSNI GEVNALVLLD DEGFNWFHDL DATA SEQUENCE NKTVNLLRKR TIPAIVANTD NTYPLTKTDV AIAIGGVATX IESILGRRFI DATA SEQUENCE RFGKPDSQXF XFAYDXLRQK XEISKREILX VGDTLHTDIL GGNKFGLDTA DATA SEQUENCE LVLTGNTRID DAETKIKSTG IVPTHICESA VIEL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.914 174.900 0.023 0.000 0.946 0 G CA 0.000 45.111 45.100 0.019 0.000 0.502 3 I N 3.279 123.878 120.570 0.048 0.000 2.342 3 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 3 I C 0.192 176.337 176.117 0.047 0.000 1.010 3 I CA 0.066 61.397 61.300 0.051 0.000 1.308 3 I CB 1.270 39.294 38.000 0.040 0.000 1.400 3 I HN 0.681 nan 8.210 nan 0.000 0.488 4 E N 3.345 123.579 120.200 0.056 0.000 2.207 4 E HA 0.324 4.673 4.350 -0.001 0.000 0.270 4 E C -0.351 176.270 176.600 0.035 0.000 0.927 4 E CA -0.655 55.764 56.400 0.031 0.000 0.799 4 E CB 2.108 31.814 29.700 0.011 0.000 1.172 4 E HN 0.628 nan 8.360 nan 0.000 0.404 5 S N 1.858 117.566 115.700 0.013 0.000 2.548 5 S HA 0.068 4.537 4.470 -0.001 0.000 0.277 5 S C 0.676 175.304 174.600 0.047 0.000 1.315 5 S CA -0.557 57.662 58.200 0.031 0.000 1.050 5 S CB 0.434 63.632 63.200 -0.004 0.000 0.918 5 S HN 0.606 nan 8.310 nan 0.000 0.497 6 F N 3.671 123.587 119.950 -0.056 0.000 2.095 6 F HA -0.043 4.483 4.527 -0.001 0.000 0.298 6 F C 2.341 178.104 175.800 -0.063 0.000 1.104 6 F CA 2.075 60.044 58.000 -0.052 0.000 1.232 6 F CB -0.495 38.486 39.000 -0.032 0.000 0.987 6 F HN 0.837 nan 8.300 nan 0.000 0.475 7 K N 0.147 120.455 120.400 -0.153 0.000 2.113 7 K HA -0.242 4.077 4.320 -0.001 0.000 0.208 7 K C 2.337 178.807 176.600 -0.217 0.000 1.047 7 K CA 1.900 58.023 56.287 -0.273 0.000 0.928 7 K CB -0.419 31.909 32.500 -0.287 0.000 0.716 7 K HN 0.442 nan 8.250 nan 0.000 0.446 8 S N 0.487 116.091 115.700 -0.160 0.000 2.419 8 S HA -0.112 4.357 4.470 -0.001 0.000 0.233 8 S C 1.944 176.449 174.600 -0.159 0.000 1.016 8 S CA 0.980 59.103 58.200 -0.128 0.000 0.974 8 S CB -0.426 62.717 63.200 -0.094 0.000 0.786 8 S HN 0.353 nan 8.310 nan 0.000 0.492 9 L N 0.534 121.623 121.223 -0.223 0.000 2.179 9 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 9 L C 2.515 179.319 176.870 -0.110 0.000 1.096 9 L CA 0.669 55.386 54.840 -0.204 0.000 0.779 9 L CB -0.633 41.274 42.059 -0.253 0.000 0.922 9 L HN 0.302 nan 8.230 nan 0.000 0.443 10 L N 0.082 121.189 121.223 -0.193 0.000 2.127 10 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 10 L C -0.276 176.585 176.870 -0.015 0.000 1.089 10 L CA 1.221 56.008 54.840 -0.088 0.000 0.757 10 L CB -1.705 40.294 42.059 -0.099 0.000 0.899 10 L HN 0.232 nan 8.230 nan 0.000 0.434 11 P HA -0.166 nan 4.420 nan 0.000 0.223 11 P C 1.045 178.237 177.300 -0.181 0.000 1.144 11 P CA 1.244 64.292 63.100 -0.087 0.000 0.783 11 P CB -0.020 31.635 31.700 -0.075 0.000 0.771 12 K N -2.343 117.844 120.400 -0.354 0.000 2.432 12 K HA -0.013 4.306 4.320 -0.001 0.000 0.196 12 K C -0.061 176.088 176.600 -0.753 0.000 1.038 12 K CA 0.655 56.544 56.287 -0.664 0.000 0.986 12 K CB -0.085 31.775 32.500 -1.066 0.000 0.782 12 K HN 0.239 nan 8.250 nan 0.000 0.485 13 Y N 0.069 120.331 120.300 -0.063 0.000 2.462 13 Y HA 0.253 4.802 4.550 -0.001 0.000 0.346 13 Y C 0.729 176.603 175.900 -0.044 0.000 0.976 13 Y CA -1.182 56.879 58.100 -0.065 0.000 1.044 13 Y CB 1.658 40.062 38.460 -0.094 0.000 1.230 13 Y HN -0.302 nan 8.280 nan 0.000 0.455 14 K N 0.816 121.294 120.400 0.130 0.000 2.356 14 K HA 0.216 4.535 4.320 -0.001 0.000 0.195 14 K C -0.203 176.459 176.600 0.104 0.000 1.037 14 K CA 0.599 56.939 56.287 0.088 0.000 1.014 14 K CB 0.495 33.038 32.500 0.073 0.000 0.815 14 K HN 0.494 nan 8.250 nan 0.000 0.507 15 C N 0.925 120.281 119.300 0.094 0.000 2.985 15 C HA 0.472 4.931 4.460 -0.001 0.000 0.332 15 C C -1.799 173.175 174.990 -0.027 0.000 1.164 15 C CA -1.055 58.024 59.018 0.101 0.000 1.347 15 C CB 0.835 28.693 27.740 0.197 0.000 1.764 15 C HN 0.110 nan 8.230 nan 0.000 0.489 16 I N 4.923 125.524 120.570 0.051 0.000 2.377 16 I HA 0.480 4.649 4.170 -0.001 0.000 0.293 16 I C -0.639 175.575 176.117 0.161 0.000 0.987 16 I CA -0.471 60.747 61.300 -0.136 0.000 1.185 16 I CB 0.945 38.727 38.000 -0.363 0.000 1.341 16 I HN 0.414 nan 8.210 nan 0.000 0.455 17 F N 5.705 125.577 119.950 -0.130 0.000 2.388 17 F HA 0.454 4.980 4.527 -0.001 0.000 0.358 17 F C -0.178 175.583 175.800 -0.066 0.000 1.122 17 F CA -1.326 56.700 58.000 0.042 0.000 1.056 17 F CB 0.672 39.744 39.000 0.120 0.000 1.155 17 F HN 0.136 nan 8.300 nan 0.000 0.461 18 F N 1.584 121.768 119.950 0.390 0.000 2.415 18 F HA 0.250 4.776 4.527 -0.001 0.000 0.348 18 F C 0.621 176.545 175.800 0.207 0.000 1.119 18 F CA -1.143 56.999 58.000 0.235 0.000 1.069 18 F CB 0.897 40.017 39.000 0.199 0.000 1.124 18 F HN 0.372 nan 8.300 nan 0.000 0.472 19 D N 1.928 122.535 120.400 0.345 0.000 2.400 19 D HA 0.342 4.981 4.640 -0.001 0.000 0.238 19 D C 0.585 177.019 176.300 0.223 0.000 1.157 19 D CA 0.370 54.521 54.000 0.252 0.000 0.889 19 D CB 1.384 42.301 40.800 0.196 0.000 1.199 19 D HN 0.553 nan 8.370 nan 0.000 0.436 20 A N 2.446 125.375 122.820 0.181 0.000 1.922 20 A HA 0.139 4.458 4.320 -0.001 0.000 0.216 20 A C 0.641 178.221 177.584 -0.008 0.000 1.370 20 A CA 0.090 52.181 52.037 0.089 0.000 0.627 20 A CB -0.641 18.419 19.000 0.100 0.000 1.060 20 A HN 0.559 nan 8.150 nan 0.000 0.487 21 F N 0.426 120.418 119.950 0.070 0.000 2.543 21 F HA 0.417 4.943 4.527 -0.001 0.000 0.375 21 F C 1.621 177.453 175.800 0.054 0.000 1.075 21 F CA 1.395 59.425 58.000 0.049 0.000 1.225 21 F CB 0.694 39.717 39.000 0.039 0.000 1.099 21 F HN 0.563 nan 8.300 nan 0.000 0.561 22 G N 2.037 110.956 108.800 0.200 0.000 2.176 22 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 22 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 22 G C 0.446 175.380 174.900 0.056 0.000 0.979 22 G CA 0.319 45.500 45.100 0.134 0.000 0.641 22 G HN 0.594 nan 8.290 nan 0.000 0.530 23 V N -0.486 119.442 119.914 0.024 0.000 3.102 23 V HA 0.347 4.466 4.120 -0.001 0.000 0.225 23 V C 2.274 178.320 176.094 -0.081 0.000 1.301 23 V CA 1.242 63.535 62.300 -0.013 0.000 1.308 23 V CB -0.002 31.853 31.823 0.053 0.000 1.129 23 V HN 0.215 nan 8.190 nan 0.000 0.502 24 L N 0.588 121.757 121.223 -0.090 0.000 2.408 24 L HA 0.293 4.632 4.340 -0.001 0.000 0.215 24 L C 0.774 177.570 176.870 -0.124 0.000 1.081 24 L CA 0.606 55.375 54.840 -0.118 0.000 0.840 24 L CB 0.118 42.121 42.059 -0.095 0.000 1.002 24 L HN 0.414 nan 8.230 nan 0.000 0.468 25 K N -0.613 119.678 120.400 -0.183 0.000 2.579 25 K HA 0.610 4.929 4.320 -0.001 0.000 0.284 25 K C -0.845 175.622 176.600 -0.221 0.000 0.990 25 K CA -0.664 55.476 56.287 -0.245 0.000 0.880 25 K CB 2.148 34.419 32.500 -0.382 0.000 1.488 25 K HN -0.109 nan 8.250 nan 0.000 0.425 26 T N -2.719 111.739 114.554 -0.160 0.000 2.618 26 T HA 0.232 4.581 4.350 -0.001 0.000 0.286 26 T C 1.013 175.745 174.700 0.055 0.000 1.027 26 T CA -0.246 61.850 62.100 -0.006 0.000 1.063 26 T CB -0.200 68.574 68.868 -0.157 0.000 1.440 26 T HN 0.724 nan 8.240 nan 0.000 0.505 27 Y N 1.551 121.976 120.300 0.209 0.000 2.256 27 Y HA 0.031 4.580 4.550 -0.001 0.000 0.288 27 Y C 1.240 177.207 175.900 0.112 0.000 1.155 27 Y CA 1.353 59.568 58.100 0.192 0.000 1.203 27 Y CB -1.205 37.343 38.460 0.146 0.000 0.980 27 Y HN 0.614 nan 8.280 nan 0.000 0.530 28 N N 0.688 119.190 118.700 -0.331 0.000 2.451 28 N HA 0.404 5.143 4.740 -0.001 0.000 0.264 28 N C 0.541 175.966 175.510 -0.141 0.000 1.167 28 N CA 0.228 53.187 53.050 -0.152 0.000 0.898 28 N CB 0.306 38.677 38.487 -0.194 0.000 1.176 28 N HN 0.723 nan 8.380 nan 0.000 0.507 29 G N -0.001 108.727 108.800 -0.119 0.000 2.545 29 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 29 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 29 G C -0.747 174.060 174.900 -0.156 0.000 1.314 29 G CA -0.524 44.500 45.100 -0.126 0.000 0.906 29 G HN 0.308 nan 8.290 nan 0.000 0.563 30 L N 0.070 121.213 121.223 -0.134 0.000 2.506 30 L HA 0.237 4.576 4.340 -0.001 0.000 0.281 30 L C 0.942 177.745 176.870 -0.112 0.000 1.228 30 L CA -0.693 54.077 54.840 -0.116 0.000 0.850 30 L CB 0.096 42.104 42.059 -0.084 0.000 1.110 30 L HN 0.488 nan 8.230 nan 0.000 0.496 31 L N 4.349 125.508 121.223 -0.106 0.000 2.453 31 L HA 0.156 4.496 4.340 -0.001 0.000 0.272 31 L C -1.921 174.906 176.870 -0.072 0.000 1.182 31 L CA -0.896 53.888 54.840 -0.094 0.000 0.858 31 L CB -0.323 41.681 42.059 -0.092 0.000 1.120 31 L HN 0.345 nan 8.230 nan 0.000 0.474 32 P HA 0.234 nan 4.420 nan 0.000 0.267 32 P C 0.710 177.987 177.300 -0.039 0.000 1.205 32 P CA 0.605 63.677 63.100 -0.046 0.000 0.765 32 P CB 0.784 32.461 31.700 -0.039 0.000 0.828 33 G N 2.963 111.747 108.800 -0.028 0.000 2.195 33 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.246 33 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.246 33 G C 0.855 175.743 174.900 -0.019 0.000 0.984 33 G CA 0.184 45.272 45.100 -0.020 0.000 0.633 33 G HN 0.530 nan 8.290 nan 0.000 0.525 34 I N 2.331 122.885 120.570 -0.026 0.000 2.567 34 I HA -0.043 4.126 4.170 -0.001 0.000 0.257 34 I C 2.691 178.848 176.117 0.067 0.000 1.184 34 I CA 2.186 63.472 61.300 -0.023 0.000 1.451 34 I CB -0.179 37.800 38.000 -0.034 0.000 1.089 34 I HN 0.531 nan 8.210 nan 0.000 0.441 35 E N 0.313 120.553 120.200 0.067 0.000 2.130 35 E HA -0.292 4.057 4.350 -0.001 0.000 0.196 35 E C 1.422 178.091 176.600 0.115 0.000 0.998 35 E CA 1.694 58.158 56.400 0.108 0.000 0.806 35 E CB -1.046 28.686 29.700 0.053 0.000 0.738 35 E HN 0.546 nan 8.360 nan 0.000 0.459 36 N N 0.874 119.610 118.700 0.060 0.000 2.223 36 N HA -0.086 4.653 4.740 -0.001 0.000 0.185 36 N C 1.830 177.374 175.510 0.057 0.000 1.016 36 N CA 1.863 54.948 53.050 0.059 0.000 0.863 36 N CB -0.700 37.803 38.487 0.026 0.000 0.983 36 N HN 0.291 nan 8.380 nan 0.000 0.429 37 T N 0.897 115.435 114.554 -0.028 0.000 2.684 37 T HA -0.079 4.271 4.350 -0.001 0.000 0.267 37 T C 1.680 176.255 174.700 -0.209 0.000 1.036 37 T CA 1.104 63.124 62.100 -0.133 0.000 1.148 37 T CB -0.356 68.298 68.868 -0.357 0.000 0.863 37 T HN 0.152 nan 8.240 nan 0.000 0.436 38 F N 1.533 121.447 119.950 -0.059 0.000 2.234 38 F HA 0.040 4.566 4.527 -0.001 0.000 0.296 38 F C 2.315 178.132 175.800 0.028 0.000 1.089 38 F CA 0.511 58.453 58.000 -0.096 0.000 1.343 38 F CB -0.502 38.379 39.000 -0.197 0.000 1.040 38 F HN 0.039 nan 8.300 nan 0.000 0.498 39 D N -0.488 120.032 120.400 0.201 0.000 2.116 39 D HA -0.273 4.366 4.640 -0.001 0.000 0.193 39 D C 2.003 178.391 176.300 0.148 0.000 0.998 39 D CA 1.571 55.665 54.000 0.157 0.000 0.836 39 D CB -0.851 40.032 40.800 0.138 0.000 0.951 39 D HN 0.274 nan 8.370 nan 0.000 0.449 40 Y N 1.282 121.598 120.300 0.028 0.000 2.097 40 Y HA -0.179 4.370 4.550 -0.001 0.000 0.282 40 Y C 2.336 178.254 175.900 0.030 0.000 1.152 40 Y CA 1.363 59.472 58.100 0.016 0.000 1.136 40 Y CB -0.567 37.889 38.460 -0.007 0.000 0.975 40 Y HN -0.072 nan 8.280 nan 0.000 0.498 41 L N 0.243 121.481 121.223 0.024 0.000 2.042 41 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 41 L C 2.609 179.489 176.870 0.017 0.000 1.076 41 L CA 1.977 56.817 54.840 0.001 0.000 0.749 41 L CB -0.667 41.473 42.059 0.135 0.000 0.893 41 L HN 0.185 nan 8.230 nan 0.000 0.432 42 K N 0.552 121.005 120.400 0.087 0.000 1.987 42 K HA -0.249 4.070 4.320 -0.001 0.000 0.216 42 K C 2.162 178.757 176.600 -0.007 0.000 1.051 42 K CA 1.739 58.075 56.287 0.081 0.000 0.942 42 K CB -0.264 32.307 32.500 0.119 0.000 0.722 42 K HN 0.240 nan 8.250 nan 0.000 0.444 43 A N 0.811 123.603 122.820 -0.047 0.000 1.986 43 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 43 A C 1.875 179.366 177.584 -0.154 0.000 1.171 43 A CA 1.643 53.627 52.037 -0.088 0.000 0.640 43 A CB -0.411 18.539 19.000 -0.083 0.000 0.811 43 A HN 0.475 nan 8.150 nan 0.000 0.451 44 Q N -1.385 118.262 119.800 -0.254 0.000 2.403 44 Q HA 0.169 4.508 4.340 -0.001 0.000 0.203 44 Q C 1.143 177.073 176.000 -0.117 0.000 0.932 44 Q CA 0.632 56.286 55.803 -0.248 0.000 0.945 44 Q CB -0.296 28.186 28.738 -0.428 0.000 1.045 44 Q HN 0.927 nan 8.270 nan 0.000 0.511 45 G N 1.987 110.748 108.800 -0.066 0.000 2.341 45 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.292 45 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.292 45 G C -0.198 174.704 174.900 0.003 0.000 1.021 45 G CA 0.334 45.423 45.100 -0.019 0.000 0.905 45 G HN 0.353 nan 8.290 nan 0.000 0.508 46 Q N 0.322 120.136 119.800 0.024 0.000 2.278 46 Q HA 0.288 4.628 4.340 -0.001 0.000 0.257 46 Q C -0.134 175.954 176.000 0.147 0.000 0.928 46 Q CA -0.754 55.091 55.803 0.069 0.000 0.932 46 Q CB 1.292 30.067 28.738 0.061 0.000 1.221 46 Q HN 0.395 nan 8.270 nan 0.000 0.434 47 D N 1.936 122.401 120.400 0.108 0.000 2.357 47 D HA 0.198 4.837 4.640 -0.001 0.000 0.242 47 D C -0.600 175.824 176.300 0.206 0.000 1.153 47 D CA 0.659 54.696 54.000 0.062 0.000 0.918 47 D CB 0.688 41.501 40.800 0.020 0.000 1.181 47 D HN 0.400 nan 8.370 nan 0.000 0.435 48 Y N -1.440 118.891 120.300 0.052 0.000 2.656 48 Y HA 0.578 5.127 4.550 -0.001 0.000 0.334 48 Y C -1.970 173.949 175.900 0.032 0.000 1.179 48 Y CA -1.165 57.048 58.100 0.189 0.000 1.050 48 Y CB 0.904 39.589 38.460 0.375 0.000 1.308 48 Y HN 0.274 nan 8.280 nan 0.000 0.456 49 Y N 1.108 121.716 120.300 0.514 0.000 2.588 49 Y HA 0.674 5.223 4.550 -0.001 0.000 0.343 49 Y C -0.736 175.439 175.900 0.459 0.000 1.065 49 Y CA -1.320 56.965 58.100 0.308 0.000 1.038 49 Y CB 2.327 40.813 38.460 0.044 0.000 1.297 49 Y HN 0.609 nan 8.280 nan 0.000 0.467 50 I N 2.716 123.577 120.570 0.484 0.000 2.336 50 I HA 0.435 4.604 4.170 -0.001 0.000 0.292 50 I C -1.035 175.217 176.117 0.224 0.000 0.991 50 I CA -0.836 60.683 61.300 0.366 0.000 1.227 50 I CB 1.094 39.239 38.000 0.243 0.000 1.366 50 I HN 0.184 nan 8.210 nan 0.000 0.466 51 V N 5.019 125.048 119.914 0.191 0.000 2.376 51 V HA 0.425 4.544 4.120 -0.001 0.000 0.287 51 V C -0.127 176.022 176.094 0.092 0.000 1.015 51 V CA -0.368 61.974 62.300 0.069 0.000 0.834 51 V CB 1.558 33.395 31.823 0.024 0.000 1.001 51 V HN 0.797 nan 8.190 nan 0.000 0.428 52 T N 2.682 117.267 114.554 0.051 0.000 2.912 52 T HA 0.393 4.743 4.350 -0.001 0.000 0.299 52 T C 0.085 174.802 174.700 0.029 0.000 1.052 52 T CA -0.574 61.572 62.100 0.076 0.000 0.996 52 T CB 1.383 70.321 68.868 0.117 0.000 1.070 52 T HN 0.500 nan 8.240 nan 0.000 0.465 53 N N 3.470 122.194 118.700 0.039 0.000 2.484 53 N HA 0.187 4.926 4.740 -0.001 0.000 0.245 53 N C -0.897 174.625 175.510 0.021 0.000 1.184 53 N CA -0.100 52.961 53.050 0.018 0.000 0.884 53 N CB 0.081 38.578 38.487 0.016 0.000 1.182 53 N HN 0.520 nan 8.380 nan 0.000 0.493 54 D N 0.006 120.420 120.400 0.025 0.000 2.349 54 D HA 0.399 5.038 4.640 -0.001 0.000 0.232 54 D C -0.292 176.005 176.300 -0.006 0.000 1.071 54 D CA -0.529 53.477 54.000 0.011 0.000 0.832 54 D CB 1.146 41.969 40.800 0.038 0.000 1.086 54 D HN 0.141 nan 8.370 nan 0.000 0.504 55 A N 2.648 125.469 122.820 0.002 0.000 2.637 55 A HA 0.134 4.453 4.320 -0.001 0.000 0.293 55 A C 1.340 178.930 177.584 0.009 0.000 1.216 55 A CA -0.009 52.038 52.037 0.017 0.000 0.956 55 A CB -0.118 18.921 19.000 0.065 0.000 1.174 55 A HN 0.424 nan 8.150 nan 0.000 0.525 56 S N 0.334 116.022 115.700 -0.020 0.000 2.528 56 S HA 0.164 4.633 4.470 -0.001 0.000 0.219 56 S C 0.850 175.423 174.600 -0.045 0.000 0.985 56 S CA 0.097 58.286 58.200 -0.018 0.000 0.914 56 S CB -0.121 63.062 63.200 -0.028 0.000 0.776 56 S HN 0.731 nan 8.310 nan 0.000 0.526 57 R N 0.126 120.564 120.500 -0.102 0.000 2.747 57 R HA 0.522 4.861 4.340 -0.001 0.000 0.272 57 R C -0.988 175.079 176.300 -0.388 0.000 1.032 57 R CA -0.491 55.510 56.100 -0.166 0.000 0.896 57 R CB 0.303 30.530 30.300 -0.122 0.000 1.253 57 R HN 0.148 nan 8.270 nan 0.000 0.461 58 S N -0.255 115.134 115.700 -0.519 0.000 2.593 58 S HA 0.207 4.677 4.470 -0.001 0.000 0.269 58 S C -1.803 172.524 174.600 -0.455 0.000 1.334 58 S CA -0.909 56.752 58.200 -0.897 0.000 1.015 58 S CB 1.134 63.998 63.200 -0.560 0.000 0.912 58 S HN 0.450 nan 8.310 nan 0.000 0.541 59 P HA -0.119 nan 4.420 nan 0.000 0.216 59 P C 1.058 178.300 177.300 -0.097 0.000 1.150 59 P CA 1.374 64.382 63.100 -0.154 0.000 0.843 59 P CB -0.018 31.637 31.700 -0.075 0.000 0.787 60 E N -0.495 119.651 120.200 -0.090 0.000 2.077 60 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 60 E C 2.160 178.716 176.600 -0.073 0.000 0.989 60 E CA 1.285 57.658 56.400 -0.045 0.000 0.800 60 E CB -0.821 28.872 29.700 -0.011 0.000 0.746 60 E HN 0.416 nan 8.360 nan 0.000 0.452 61 Q N -0.174 119.564 119.800 -0.103 0.000 2.123 61 Q HA -0.027 4.312 4.340 -0.001 0.000 0.199 61 Q C 2.283 178.203 176.000 -0.133 0.000 0.966 61 Q CA 0.774 56.514 55.803 -0.106 0.000 0.845 61 Q CB -0.070 28.604 28.738 -0.108 0.000 0.907 61 Q HN 0.293 nan 8.270 nan 0.000 0.439 62 L N 0.204 121.347 121.223 -0.134 0.000 2.046 62 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 62 L C 2.523 179.332 176.870 -0.102 0.000 1.077 62 L CA 0.997 55.762 54.840 -0.126 0.000 0.747 62 L CB -0.614 41.413 42.059 -0.055 0.000 0.896 62 L HN 0.207 nan 8.230 nan 0.000 0.432 63 A N -0.116 122.654 122.820 -0.083 0.000 1.902 63 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 63 A C 1.895 179.148 177.584 -0.552 0.000 1.181 63 A CA 1.916 53.836 52.037 -0.195 0.000 0.623 63 A CB -0.518 18.381 19.000 -0.170 0.000 0.818 63 A HN 0.341 nan 8.150 nan 0.000 0.443 64 D N 0.097 120.295 120.400 -0.337 0.000 2.123 64 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 64 D C 2.259 178.443 176.300 -0.193 0.000 0.992 64 D CA 1.618 55.490 54.000 -0.214 0.000 0.833 64 D CB -0.371 40.386 40.800 -0.071 0.000 0.954 64 D HN 0.397 nan 8.370 nan 0.000 0.455 65 S N -0.208 115.347 115.700 -0.241 0.000 2.382 65 S HA -0.159 4.310 4.470 -0.001 0.000 0.228 65 S C 1.847 176.242 174.600 -0.342 0.000 1.027 65 S CA 0.706 58.734 58.200 -0.286 0.000 0.991 65 S CB -0.368 62.610 63.200 -0.369 0.000 0.823 65 S HN 0.331 nan 8.310 nan 0.000 0.469 66 Y N 1.306 121.444 120.300 -0.270 0.000 2.200 66 Y HA -0.089 4.461 4.550 -0.001 0.000 0.290 66 Y C 2.364 178.112 175.900 -0.253 0.000 1.137 66 Y CA 1.121 59.052 58.100 -0.282 0.000 1.163 66 Y CB -0.865 37.406 38.460 -0.315 0.000 0.988 66 Y HN 0.476 nan 8.280 nan 0.000 0.518 67 H N -0.497 118.523 119.070 -0.083 0.000 2.353 67 H HA -0.135 4.420 4.556 -0.001 0.000 0.300 67 H C 2.006 177.213 175.328 -0.201 0.000 1.090 67 H CA 1.215 57.154 56.048 -0.181 0.000 1.327 67 H CB -0.028 29.791 29.762 0.094 0.000 1.383 67 H HN 0.253 nan 8.280 nan 0.000 0.508 68 K N 0.727 121.131 120.400 0.007 0.000 2.097 68 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 68 K C 1.783 178.333 176.600 -0.083 0.000 1.049 68 K CA 0.931 57.210 56.287 -0.014 0.000 0.933 68 K CB 0.039 32.524 32.500 -0.025 0.000 0.717 68 K HN 0.242 nan 8.250 nan 0.000 0.442 69 L N -0.519 120.619 121.223 -0.142 0.000 2.610 69 L HA 0.055 4.395 4.340 -0.001 0.000 0.232 69 L C 1.209 177.954 176.870 -0.208 0.000 1.149 69 L CA 0.515 55.267 54.840 -0.148 0.000 0.872 69 L CB 0.030 41.998 42.059 -0.151 0.000 0.992 69 L HN 0.507 nan 8.230 nan 0.000 0.447 70 G N -0.254 108.305 108.800 -0.401 0.000 2.179 70 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 70 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 70 G C -0.044 174.311 174.900 -0.908 0.000 0.990 70 G CA -0.520 44.172 45.100 -0.680 0.000 0.646 70 G HN 0.078 nan 8.290 nan 0.000 0.517 71 L N 2.308 123.186 121.223 -0.575 0.000 2.387 71 L HA 0.626 4.965 4.340 -0.001 0.000 0.267 71 L C 1.146 177.845 176.870 -0.284 0.000 1.197 71 L CA -0.498 54.119 54.840 -0.372 0.000 1.070 71 L CB -0.746 41.153 42.059 -0.267 0.000 1.349 71 L HN 0.140 nan 8.230 nan 0.000 0.422 72 F N -0.781 119.190 119.950 0.035 0.000 2.558 72 F HA -0.081 4.445 4.527 -0.001 0.000 0.298 72 F C 2.284 178.072 175.800 -0.020 0.000 1.119 72 F CA 0.722 58.707 58.000 -0.025 0.000 1.451 72 F CB -0.637 38.294 39.000 -0.116 0.000 1.091 72 F HN 0.504 nan 8.300 nan 0.000 0.563 73 S N 0.678 116.452 115.700 0.124 0.000 2.383 73 S HA -0.123 4.347 4.470 -0.001 0.000 0.229 73 S C 0.980 175.637 174.600 0.096 0.000 1.030 73 S CA 0.683 58.946 58.200 0.104 0.000 1.002 73 S CB -0.723 62.537 63.200 0.100 0.000 0.829 73 S HN 0.251 nan 8.310 nan 0.000 0.467 74 I N 3.769 124.332 120.570 -0.011 0.000 2.363 74 I HA 0.141 4.311 4.170 -0.001 0.000 0.292 74 I C 0.585 176.790 176.117 0.145 0.000 1.075 74 I CA -0.265 61.002 61.300 -0.054 0.000 1.333 74 I CB 0.209 37.936 38.000 -0.454 0.000 1.415 74 I HN 0.205 nan 8.210 nan 0.000 0.502 75 T N 2.096 116.717 114.554 0.111 0.000 2.952 75 T HA 0.526 4.876 4.350 -0.001 0.000 0.286 75 T C 1.092 175.832 174.700 0.067 0.000 1.024 75 T CA -0.437 61.749 62.100 0.143 0.000 1.029 75 T CB 2.105 71.033 68.868 0.101 0.000 1.094 75 T HN 0.549 nan 8.240 nan 0.000 0.515 76 A N 1.075 123.939 122.820 0.073 0.000 1.972 76 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 76 A C 2.017 179.645 177.584 0.073 0.000 1.169 76 A CA 1.740 53.808 52.037 0.052 0.000 0.635 76 A CB -1.026 18.003 19.000 0.049 0.000 0.810 76 A HN 0.993 nan 8.150 nan 0.000 0.446 77 D N -0.409 120.036 120.400 0.075 0.000 2.310 77 D HA -0.141 4.498 4.640 -0.001 0.000 0.212 77 D C 1.151 177.526 176.300 0.126 0.000 0.965 77 D CA 0.878 54.939 54.000 0.103 0.000 0.879 77 D CB -0.239 40.603 40.800 0.070 0.000 0.921 77 D HN 0.372 nan 8.370 nan 0.000 0.510 78 K N 0.283 120.714 120.400 0.051 0.000 2.426 78 K HA 0.204 4.523 4.320 -0.001 0.000 0.193 78 K C 0.806 177.527 176.600 0.202 0.000 1.028 78 K CA -0.001 56.291 56.287 0.009 0.000 1.047 78 K CB 1.122 33.540 32.500 -0.136 0.000 0.821 78 K HN 0.317 nan 8.250 nan 0.000 0.513 79 I N 3.032 123.702 120.570 0.166 0.000 2.307 79 I HA 0.182 4.351 4.170 -0.001 0.000 0.289 79 I C -0.531 175.659 176.117 0.122 0.000 1.021 79 I CA -0.783 60.602 61.300 0.142 0.000 1.224 79 I CB 0.972 39.023 38.000 0.085 0.000 1.376 79 I HN -0.233 nan 8.210 nan 0.000 0.470 80 I N 5.911 126.544 120.570 0.104 0.000 2.330 80 I HA 0.284 4.453 4.170 -0.001 0.000 0.289 80 I C 0.479 176.575 176.117 -0.036 0.000 1.001 80 I CA -0.292 61.015 61.300 0.011 0.000 1.193 80 I CB 1.009 38.987 38.000 -0.037 0.000 1.345 80 I HN 0.541 nan 8.210 nan 0.000 0.461 81 S N 2.952 118.612 115.700 -0.066 0.000 2.566 81 S HA 0.438 4.907 4.470 -0.001 0.000 0.298 81 S C 0.857 175.408 174.600 -0.082 0.000 1.083 81 S CA -0.180 57.985 58.200 -0.058 0.000 0.978 81 S CB 1.870 65.038 63.200 -0.052 0.000 1.073 81 S HN 0.584 nan 8.310 nan 0.000 0.491 82 S N 1.417 117.084 115.700 -0.054 0.000 2.474 82 S HA 0.162 4.632 4.470 -0.001 0.000 0.235 82 S C 1.197 175.782 174.600 -0.024 0.000 0.997 82 S CA 0.173 58.344 58.200 -0.049 0.000 0.949 82 S CB -1.221 61.986 63.200 0.012 0.000 0.766 82 S HN 1.239 nan 8.310 nan 0.000 0.517 86 T N 2.118 116.446 114.554 -0.376 0.000 2.665 86 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 86 T C 1.678 176.350 174.700 -0.046 0.000 1.035 86 T CA 2.457 64.492 62.100 -0.107 0.000 1.151 86 T CB -0.200 68.723 68.868 0.093 0.000 0.862 86 T HN 0.255 nan 8.240 nan 0.000 0.438 87 K N 0.652 120.985 120.400 -0.111 0.000 2.032 87 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 87 K C 2.334 178.852 176.600 -0.137 0.000 1.048 87 K CA 1.546 57.725 56.287 -0.180 0.000 0.927 87 K CB -0.080 32.196 32.500 -0.373 0.000 0.712 87 K HN 0.069 nan 8.250 nan 0.000 0.441 88 E N -0.324 119.787 120.200 -0.147 0.000 2.106 88 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 88 E C 1.669 178.223 176.600 -0.076 0.000 0.984 88 E CA 1.087 57.413 56.400 -0.125 0.000 0.806 88 E CB -0.321 29.289 29.700 -0.150 0.000 0.750 88 E HN 0.432 nan 8.360 nan 0.000 0.458 89 Y N 0.236 120.435 120.300 -0.168 0.000 2.181 89 Y HA -0.131 4.418 4.550 -0.001 0.000 0.288 89 Y C 1.966 177.852 175.900 -0.024 0.000 1.146 89 Y CA 1.648 59.707 58.100 -0.069 0.000 1.164 89 Y CB -0.101 38.365 38.460 0.011 0.000 0.982 89 Y HN 0.021 nan 8.280 nan 0.000 0.515 90 I N -0.487 120.174 120.570 0.151 0.000 2.179 90 I HA -0.334 3.835 4.170 -0.001 0.000 0.242 90 I C 2.463 178.559 176.117 -0.034 0.000 1.088 90 I CA 1.880 63.224 61.300 0.073 0.000 1.357 90 I CB -0.722 37.312 38.000 0.056 0.000 1.051 90 I HN 0.217 nan 8.210 nan 0.000 0.409 91 D N 0.636 120.998 120.400 -0.064 0.000 2.149 91 D HA -0.171 4.468 4.640 -0.001 0.000 0.198 91 D C 2.040 178.282 176.300 -0.097 0.000 0.990 91 D CA 1.333 55.285 54.000 -0.080 0.000 0.839 91 D CB -0.116 40.631 40.800 -0.088 0.000 0.948 91 D HN 0.283 nan 8.370 nan 0.000 0.460 92 L N -0.221 120.920 121.223 -0.136 0.000 2.127 92 L HA 0.219 4.558 4.340 -0.001 0.000 0.203 92 L C 2.009 178.760 176.870 -0.198 0.000 1.080 92 L CA 1.735 56.478 54.840 -0.162 0.000 0.768 92 L CB -0.259 41.685 42.059 -0.193 0.000 0.924 92 L HN -0.061 nan 8.230 nan 0.000 0.444 93 K N -0.843 119.383 120.400 -0.291 0.000 2.354 93 K HA 0.328 4.647 4.320 -0.001 0.000 0.194 93 K C -0.206 176.307 176.600 -0.144 0.000 1.038 93 K CA 0.145 56.247 56.287 -0.309 0.000 1.052 93 K CB 0.747 32.834 32.500 -0.689 0.000 0.861 93 K HN 0.111 nan 8.250 nan 0.000 0.535 94 V N 2.584 122.447 119.914 -0.086 0.000 2.394 94 V HA 0.119 4.238 4.120 -0.001 0.000 0.282 94 V C -0.498 175.575 176.094 -0.035 0.000 1.031 94 V CA -0.915 61.367 62.300 -0.030 0.000 0.881 94 V CB 1.615 33.444 31.823 0.009 0.000 0.982 94 V HN 0.018 nan 8.190 nan 0.000 0.451 95 D N 4.369 124.752 120.400 -0.028 0.000 2.518 95 D HA 0.510 5.149 4.640 -0.001 0.000 0.230 95 D C 0.725 177.014 176.300 -0.018 0.000 1.138 95 D CA 1.187 55.171 54.000 -0.027 0.000 0.964 95 D CB 0.379 41.162 40.800 -0.027 0.000 1.011 95 D HN 0.882 nan 8.370 nan 0.000 0.517 96 G N 2.168 110.958 108.800 -0.017 0.000 2.601 96 G HA2 0.181 4.140 3.960 -0.001 0.000 0.261 96 G HA3 0.181 4.140 3.960 -0.001 0.000 0.261 96 G C 0.779 175.675 174.900 -0.006 0.000 1.289 96 G CA -0.131 44.962 45.100 -0.011 0.000 0.920 96 G HN 1.489 nan 8.290 nan 0.000 0.571 97 G N -1.513 107.285 108.800 -0.004 0.000 2.552 97 G HA2 0.066 4.025 3.960 -0.001 0.000 0.265 97 G HA3 0.066 4.025 3.960 -0.001 0.000 0.265 97 G C 0.138 175.041 174.900 0.005 0.000 1.234 97 G CA 0.515 45.614 45.100 -0.001 0.000 0.944 97 G HN 1.732 nan 8.290 nan 0.000 0.568 98 I N 0.097 120.671 120.570 0.007 0.000 2.412 98 I HA 0.504 4.673 4.170 -0.001 0.000 0.296 98 I C 0.216 176.346 176.117 0.022 0.000 0.987 98 I CA -0.968 60.342 61.300 0.016 0.000 1.180 98 I CB 1.976 39.982 38.000 0.010 0.000 1.340 98 I HN 0.347 nan 8.210 nan 0.000 0.455 99 V N 5.627 125.567 119.914 0.043 0.000 2.347 99 V HA 0.530 4.649 4.120 -0.001 0.000 0.280 99 V C 0.478 176.627 176.094 0.092 0.000 1.021 99 V CA -0.574 61.762 62.300 0.059 0.000 0.847 99 V CB 1.229 33.092 31.823 0.067 0.000 0.990 99 V HN 0.843 nan 8.190 nan 0.000 0.444 100 A N 5.680 128.528 122.820 0.048 0.000 2.340 100 A HA 0.811 5.130 4.320 -0.001 0.000 0.268 100 A C -0.740 176.889 177.584 0.075 0.000 1.100 100 A CA -0.258 51.784 52.037 0.008 0.000 0.803 100 A CB 0.452 19.417 19.000 -0.058 0.000 1.043 100 A HN 1.119 nan 8.150 nan 0.000 0.488 101 Y N -0.618 119.651 120.300 -0.051 0.000 2.534 101 Y HA 0.688 5.237 4.550 -0.001 0.000 0.345 101 Y C -1.389 174.420 175.900 -0.152 0.000 1.031 101 Y CA -1.469 56.591 58.100 -0.065 0.000 1.022 101 Y CB 1.234 39.683 38.460 -0.019 0.000 1.292 101 Y HN 0.446 nan 8.280 nan 0.000 0.459 102 L N 4.487 125.672 121.223 -0.065 0.000 2.262 102 L HA 0.822 5.161 4.340 -0.001 0.000 0.288 102 L C 0.320 177.196 176.870 0.010 0.000 1.035 102 L CA 0.016 54.602 54.840 -0.424 0.000 0.820 102 L CB 0.888 42.498 42.059 -0.747 0.000 1.204 102 L HN 1.151 nan 8.230 nan 0.000 0.424 103 G N 1.724 110.696 108.800 0.286 0.000 2.368 103 G HA2 0.131 4.091 3.960 -0.001 0.000 0.269 103 G HA3 0.131 4.091 3.960 -0.001 0.000 0.269 103 G C -0.785 174.430 174.900 0.524 0.000 1.291 103 G CA -0.123 45.267 45.100 0.483 0.000 0.903 103 G HN 0.476 nan 8.290 nan 0.000 0.483 104 T N -1.557 113.198 114.554 0.336 0.000 2.934 104 T HA 0.677 5.026 4.350 -0.001 0.000 0.283 104 T C 1.691 176.499 174.700 0.180 0.000 1.005 104 T CA 0.883 63.141 62.100 0.263 0.000 1.041 104 T CB 1.619 70.576 68.868 0.149 0.000 1.042 104 T HN 1.931 nan 8.240 nan 0.000 0.505 105 A N 1.648 124.580 122.820 0.187 0.000 1.940 105 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 105 A C 2.251 179.825 177.584 -0.016 0.000 1.176 105 A CA 2.144 54.238 52.037 0.095 0.000 0.631 105 A CB -1.418 17.658 19.000 0.128 0.000 0.814 105 A HN 0.932 nan 8.150 nan 0.000 0.446 106 N N 0.584 119.294 118.700 0.017 0.000 2.120 106 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 106 N C 1.917 177.411 175.510 -0.027 0.000 1.024 106 N CA 2.407 55.456 53.050 -0.000 0.000 0.852 106 N CB -0.337 38.158 38.487 0.013 0.000 1.003 106 N HN 0.493 nan 8.380 nan 0.000 0.424 107 S N -0.763 114.917 115.700 -0.033 0.000 2.400 107 S HA -0.067 4.402 4.470 -0.001 0.000 0.232 107 S C 1.994 176.531 174.600 -0.104 0.000 1.025 107 S CA 1.105 59.279 58.200 -0.044 0.000 0.993 107 S CB -0.689 62.506 63.200 -0.008 0.000 0.808 107 S HN 0.434 nan 8.310 nan 0.000 0.478 108 A N 1.614 124.268 122.820 -0.278 0.000 2.123 108 A HA 0.155 4.475 4.320 -0.001 0.000 0.214 108 A C 2.110 179.588 177.584 -0.177 0.000 1.152 108 A CA 0.547 52.338 52.037 -0.410 0.000 0.728 108 A CB -0.603 17.735 19.000 -1.102 0.000 0.814 108 A HN 0.545 nan 8.150 nan 0.000 0.464 109 N N -0.877 117.775 118.700 -0.080 0.000 2.166 109 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 109 N C 1.540 177.077 175.510 0.045 0.000 1.019 109 N CA 1.457 54.500 53.050 -0.013 0.000 0.856 109 N CB -0.346 38.148 38.487 0.012 0.000 0.993 109 N HN 0.593 nan 8.380 nan 0.000 0.426 110 Y N 1.642 121.901 120.300 -0.069 0.000 2.241 110 Y HA -0.100 4.449 4.550 -0.001 0.000 0.286 110 Y C 1.996 177.865 175.900 -0.052 0.000 1.166 110 Y CA 1.260 59.328 58.100 -0.053 0.000 1.203 110 Y CB -0.378 38.050 38.460 -0.054 0.000 0.977 110 Y HN 0.041 nan 8.280 nan 0.000 0.529 111 L N -0.652 120.486 121.223 -0.142 0.000 2.446 111 L HA 0.045 4.384 4.340 -0.001 0.000 0.219 111 L C 0.620 177.402 176.870 -0.147 0.000 1.116 111 L CA -0.262 54.445 54.840 -0.221 0.000 0.844 111 L CB -0.274 41.713 42.059 -0.120 0.000 0.970 111 L HN -0.176 nan 8.230 nan 0.000 0.457 112 V N 0.992 120.849 119.914 -0.095 0.000 2.720 112 V HA 0.012 4.132 4.120 -0.001 0.000 0.307 112 V C 0.572 176.625 176.094 -0.069 0.000 1.071 112 V CA 0.506 62.771 62.300 -0.058 0.000 1.199 112 V CB 0.551 32.357 31.823 -0.029 0.000 0.900 112 V HN 0.566 nan 8.190 nan 0.000 0.494 113 S N 2.538 118.208 115.700 -0.049 0.000 2.643 113 S HA 0.406 4.875 4.470 -0.001 0.000 0.270 113 S C -1.371 173.211 174.600 -0.030 0.000 1.166 113 S CA -1.140 57.030 58.200 -0.049 0.000 0.815 113 S CB 1.785 64.944 63.200 -0.067 0.000 1.139 113 S HN 0.572 nan 8.310 nan 0.000 0.472 114 D N 0.475 120.858 120.400 -0.029 0.000 2.389 114 D HA 0.495 5.134 4.640 -0.001 0.000 0.247 114 D C 1.417 177.705 176.300 -0.020 0.000 1.128 114 D CA 1.903 55.891 54.000 -0.020 0.000 0.884 114 D CB 0.911 41.700 40.800 -0.019 0.000 1.194 114 D HN 1.247 nan 8.370 nan 0.000 0.441 115 G N 2.032 110.824 108.800 -0.013 0.000 2.299 115 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.237 115 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.237 115 G C 0.408 175.303 174.900 -0.009 0.000 1.027 115 G CA -0.235 44.858 45.100 -0.012 0.000 0.619 115 G HN 0.513 nan 8.290 nan 0.000 0.513 116 I N 1.786 122.351 120.570 -0.008 0.000 2.493 116 I HA 0.432 4.601 4.170 -0.001 0.000 0.298 116 I C 0.443 176.566 176.117 0.009 0.000 0.998 116 I CA -0.935 60.365 61.300 -0.001 0.000 1.137 116 I CB 1.872 39.869 38.000 -0.004 0.000 1.310 116 I HN 0.220 nan 8.210 nan 0.000 0.445 120 P HA 0.067 nan 4.420 nan 0.000 0.269 120 P C 0.927 177.969 177.300 -0.430 0.000 1.215 120 P CA -0.204 62.323 63.100 -0.955 0.000 0.780 120 P CB 1.139 32.494 31.700 -0.575 0.000 0.898 121 V N 2.006 121.694 119.914 -0.376 0.000 2.370 121 V HA -0.292 3.827 4.120 -0.001 0.000 0.252 121 V C 2.652 178.684 176.094 -0.102 0.000 1.068 121 V CA 2.921 65.098 62.300 -0.205 0.000 1.061 121 V CB -1.672 30.023 31.823 -0.212 0.000 0.656 121 V HN 0.762 nan 8.190 nan 0.000 0.455 122 S N 0.817 116.483 115.700 -0.057 0.000 2.440 122 S HA -0.103 4.366 4.470 -0.001 0.000 0.238 122 S C 1.714 176.341 174.600 0.044 0.000 1.010 122 S CA 1.225 59.469 58.200 0.074 0.000 0.972 122 S CB -0.408 62.842 63.200 0.082 0.000 0.774 122 S HN 0.650 nan 8.310 nan 0.000 0.501 123 A N 0.446 123.249 122.820 -0.028 0.000 2.379 123 A HA 0.496 4.815 4.320 -0.001 0.000 0.236 123 A C 0.304 177.875 177.584 -0.021 0.000 1.272 123 A CA -0.349 51.676 52.037 -0.019 0.000 0.886 123 A CB -0.142 18.836 19.000 -0.037 0.000 0.962 123 A HN 0.444 nan 8.150 nan 0.000 0.504 124 I N 1.505 122.058 120.570 -0.029 0.000 2.377 124 I HA 0.463 4.632 4.170 -0.001 0.000 0.293 124 I C -0.471 175.631 176.117 -0.025 0.000 0.987 124 I CA -0.858 60.422 61.300 -0.034 0.000 1.185 124 I CB 1.151 39.118 38.000 -0.054 0.000 1.341 124 I HN 0.452 nan 8.210 nan 0.000 0.455 125 D N 3.324 123.712 120.400 -0.020 0.000 2.921 125 D HA 0.195 4.834 4.640 -0.001 0.000 0.329 125 D C 0.176 176.464 176.300 -0.020 0.000 1.293 125 D CA -0.397 53.591 54.000 -0.020 0.000 0.964 125 D CB 0.464 41.261 40.800 -0.006 0.000 1.435 125 D HN 0.187 nan 8.370 nan 0.000 0.548 126 D N -0.436 119.953 120.400 -0.018 0.000 2.221 126 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 126 D C 1.817 178.110 176.300 -0.012 0.000 0.982 126 D CA 2.032 56.022 54.000 -0.016 0.000 0.857 126 D CB -0.283 40.508 40.800 -0.014 0.000 0.934 126 D HN 0.439 nan 8.370 nan 0.000 0.475 127 S N 0.794 116.489 115.700 -0.008 0.000 2.453 127 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 127 S C 1.269 175.865 174.600 -0.007 0.000 1.005 127 S CA 0.978 59.175 58.200 -0.005 0.000 0.949 127 S CB -0.101 63.099 63.200 -0.001 0.000 0.774 127 S HN 0.295 nan 8.310 nan 0.000 0.510 128 N N 0.015 118.709 118.700 -0.010 0.000 2.082 128 N HA 0.210 4.949 4.740 -0.001 0.000 0.228 128 N C 0.947 176.447 175.510 -0.016 0.000 1.341 128 N CA -0.061 52.983 53.050 -0.010 0.000 0.873 128 N CB -0.801 37.682 38.487 -0.008 0.000 1.137 128 N HN 0.420 nan 8.380 nan 0.000 0.505 129 I N 0.837 121.395 120.570 -0.020 0.000 2.335 129 I HA -0.089 4.080 4.170 -0.001 0.000 0.251 129 I C 1.790 177.893 176.117 -0.024 0.000 1.129 129 I CA 1.503 62.787 61.300 -0.026 0.000 1.402 129 I CB -0.201 37.780 38.000 -0.032 0.000 1.069 129 I HN 0.279 nan 8.210 nan 0.000 0.424 130 G N -0.265 108.523 108.800 -0.019 0.000 2.559 130 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 130 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 130 G C 1.352 176.243 174.900 -0.016 0.000 1.126 130 G CA 0.228 45.317 45.100 -0.018 0.000 0.778 130 G HN 0.360 nan 8.290 nan 0.000 0.543 131 E N -0.070 120.122 120.200 -0.014 0.000 2.474 131 E HA 0.106 4.455 4.350 -0.001 0.000 0.195 131 E C 0.404 176.998 176.600 -0.011 0.000 1.039 131 E CA -0.090 56.303 56.400 -0.011 0.000 0.881 131 E CB 0.797 30.493 29.700 -0.007 0.000 0.970 131 E HN 0.176 nan 8.360 nan 0.000 0.486 132 V N 3.418 123.322 119.914 -0.016 0.000 2.439 132 V HA 0.060 4.179 4.120 -0.001 0.000 0.271 132 V C 0.946 177.029 176.094 -0.018 0.000 1.040 132 V CA 0.021 62.310 62.300 -0.017 0.000 1.002 132 V CB 0.648 32.455 31.823 -0.028 0.000 1.000 132 V HN 0.102 nan 8.190 nan 0.000 0.477 133 N N 3.189 121.884 118.700 -0.009 0.000 2.220 133 N HA 0.403 5.143 4.740 -0.001 0.000 0.195 133 N C 0.179 175.690 175.510 0.001 0.000 1.123 133 N CA 0.538 53.584 53.050 -0.006 0.000 0.874 133 N CB 1.481 39.966 38.487 -0.003 0.000 0.995 133 N HN 0.758 nan 8.380 nan 0.000 0.498 134 A N 0.261 123.081 122.820 0.000 0.000 2.608 134 A HA 0.599 4.918 4.320 -0.001 0.000 0.292 134 A C -2.102 175.476 177.584 -0.011 0.000 1.066 134 A CA -0.627 51.412 52.037 0.003 0.000 0.676 134 A CB 1.027 20.057 19.000 0.051 0.000 1.277 134 A HN 0.060 nan 8.150 nan 0.000 0.413 135 L N 1.680 122.880 121.223 -0.040 0.000 2.356 135 L HA 0.808 5.147 4.340 -0.001 0.000 0.277 135 L C -0.694 176.183 176.870 0.013 0.000 0.996 135 L CA -0.503 54.317 54.840 -0.033 0.000 0.822 135 L CB 1.925 43.924 42.059 -0.101 0.000 1.256 135 L HN 1.189 nan 8.230 nan 0.000 0.413 136 V N 3.028 122.987 119.914 0.076 0.000 2.495 136 V HA 0.643 4.762 4.120 -0.001 0.000 0.298 136 V C -0.732 175.441 176.094 0.131 0.000 1.031 136 V CA -0.764 61.605 62.300 0.115 0.000 0.871 136 V CB 1.613 33.503 31.823 0.111 0.000 0.988 136 V HN 0.632 nan 8.190 nan 0.000 0.432 137 L N 4.941 126.251 121.223 0.145 0.000 2.265 137 L HA 0.559 4.898 4.340 -0.001 0.000 0.289 137 L C 0.534 177.447 176.870 0.071 0.000 1.033 137 L CA 0.352 55.239 54.840 0.079 0.000 0.814 137 L CB 1.271 43.344 42.059 0.024 0.000 1.203 137 L HN 0.757 nan 8.230 nan 0.000 0.423 138 L N 1.148 122.423 121.223 0.087 0.000 2.624 138 L HA 0.407 4.747 4.340 -0.001 0.000 0.222 138 L C -0.083 176.842 176.870 0.092 0.000 1.046 138 L CA 0.144 55.034 54.840 0.083 0.000 0.872 138 L CB 0.579 42.678 42.059 0.068 0.000 1.190 138 L HN 0.512 nan 8.230 nan 0.000 0.487 139 D N -0.500 119.998 120.400 0.162 0.000 2.837 139 D HA 0.042 4.681 4.640 -0.001 0.000 0.220 139 D C -0.411 176.100 176.300 0.352 0.000 1.236 139 D CA -0.169 53.946 54.000 0.190 0.000 0.838 139 D CB 2.225 43.127 40.800 0.170 0.000 1.647 139 D HN 0.118 nan 8.370 nan 0.000 0.486 140 D N 1.086 121.672 120.400 0.311 0.000 2.312 140 D HA -0.079 4.560 4.640 -0.001 0.000 0.211 140 D C -0.058 176.455 176.300 0.357 0.000 0.964 140 D CA 0.677 54.933 54.000 0.427 0.000 0.877 140 D CB 0.767 41.827 40.800 0.433 0.000 0.924 140 D HN 0.379 nan 8.370 nan 0.000 0.515 141 E N -0.931 119.415 120.200 0.243 0.000 2.227 141 E HA 0.477 4.826 4.350 -0.001 0.000 0.268 141 E C 0.423 177.135 176.600 0.187 0.000 0.990 141 E CA -0.292 56.168 56.400 0.100 0.000 0.856 141 E CB 1.803 31.555 29.700 0.086 0.000 1.159 141 E HN 0.197 nan 8.360 nan 0.000 0.401 142 G N 1.226 110.088 108.800 0.104 0.000 2.192 142 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.193 142 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.193 142 G C -0.379 174.726 174.900 0.343 0.000 0.999 142 G CA 0.054 45.297 45.100 0.239 0.000 0.659 142 G HN 0.427 nan 8.290 nan 0.000 0.503 143 F N -1.167 118.903 119.950 0.201 0.000 2.668 143 F HA 0.746 5.273 4.527 -0.001 0.000 0.309 143 F C -0.843 175.125 175.800 0.281 0.000 1.117 143 F CA -1.983 56.133 58.000 0.193 0.000 0.951 143 F CB 0.774 39.871 39.000 0.161 0.000 1.323 143 F HN -0.035 nan 8.300 nan 0.000 0.451 144 N N 1.688 120.612 118.700 0.373 0.000 2.401 144 N HA 0.058 4.797 4.740 -0.001 0.000 0.255 144 N C 0.051 175.899 175.510 0.564 0.000 1.110 144 N CA -0.240 53.004 53.050 0.322 0.000 0.949 144 N CB 0.413 39.040 38.487 0.234 0.000 1.110 144 N HN 0.786 nan 8.380 nan 0.000 0.490 145 W N 3.760 125.157 121.300 0.161 0.000 2.355 145 W HA -0.079 4.580 4.660 -0.001 0.000 0.309 145 W C 1.874 178.546 176.519 0.256 0.000 1.206 145 W CA 0.326 57.814 57.345 0.238 0.000 1.284 145 W CB -1.118 28.402 29.460 0.101 0.000 1.145 145 W HN 0.649 nan 8.180 nan 0.000 0.502 146 F N 0.092 120.252 119.950 0.349 0.000 2.095 146 F HA -0.282 4.245 4.527 -0.001 0.000 0.298 146 F C 2.807 178.732 175.800 0.209 0.000 1.104 146 F CA 2.582 60.718 58.000 0.227 0.000 1.232 146 F CB -0.960 38.140 39.000 0.167 0.000 0.987 146 F HN -0.042 nan 8.300 nan 0.000 0.475 147 H N -0.399 118.774 119.070 0.172 0.000 2.299 147 H HA -0.123 4.432 4.556 -0.001 0.000 0.302 147 H C 1.307 176.629 175.328 -0.009 0.000 1.078 147 H CA 2.043 58.113 56.048 0.037 0.000 1.323 147 H CB -0.125 29.738 29.762 0.168 0.000 1.381 147 H HN 0.262 nan 8.280 nan 0.000 0.498 148 D N 0.046 120.572 120.400 0.210 0.000 2.327 148 D HA 0.010 4.649 4.640 -0.001 0.000 0.205 148 D C 2.490 178.774 176.300 -0.027 0.000 0.989 148 D CA 0.062 54.117 54.000 0.092 0.000 0.873 148 D CB 0.271 41.191 40.800 0.201 0.000 0.955 148 D HN 0.354 nan 8.370 nan 0.000 0.515 149 L N 0.674 121.906 121.223 0.015 0.000 2.072 149 L HA -0.080 4.259 4.340 -0.001 0.000 0.205 149 L C 2.153 178.962 176.870 -0.102 0.000 1.079 149 L CA 0.694 55.498 54.840 -0.061 0.000 0.752 149 L CB -0.400 41.636 42.059 -0.038 0.000 0.906 149 L HN -0.031 nan 8.230 nan 0.000 0.436 150 N N 0.810 119.418 118.700 -0.154 0.000 2.036 150 N HA -0.220 4.519 4.740 -0.001 0.000 0.195 150 N C 1.796 177.194 175.510 -0.187 0.000 1.037 150 N CA 1.574 54.498 53.050 -0.210 0.000 0.855 150 N CB -0.170 38.098 38.487 -0.364 0.000 1.033 150 N HN 0.362 nan 8.380 nan 0.000 0.423 151 K N 0.098 120.372 120.400 -0.209 0.000 2.097 151 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 151 K C 2.055 178.575 176.600 -0.132 0.000 1.049 151 K CA 1.223 57.401 56.287 -0.182 0.000 0.933 151 K CB -0.150 32.229 32.500 -0.202 0.000 0.717 151 K HN 0.190 nan 8.250 nan 0.000 0.442 152 T N 1.018 115.499 114.554 -0.122 0.000 2.746 152 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 152 T C 1.998 176.651 174.700 -0.078 0.000 1.039 152 T CA 1.055 63.096 62.100 -0.099 0.000 1.142 152 T CB -0.182 68.630 68.868 -0.094 0.000 0.866 152 T HN -0.057 nan 8.240 nan 0.000 0.444 153 V N 2.700 122.569 119.914 -0.075 0.000 2.287 153 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 153 V C 2.434 178.486 176.094 -0.070 0.000 1.053 153 V CA 1.630 63.893 62.300 -0.062 0.000 1.027 153 V CB -0.528 31.258 31.823 -0.062 0.000 0.646 153 V HN 0.514 nan 8.190 nan 0.000 0.447 154 N N -0.194 118.456 118.700 -0.083 0.000 2.244 154 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 154 N C 1.734 177.199 175.510 -0.075 0.000 1.016 154 N CA 1.280 54.283 53.050 -0.078 0.000 0.866 154 N CB -0.299 38.136 38.487 -0.087 0.000 0.980 154 N HN 0.411 nan 8.380 nan 0.000 0.430 155 L N 1.364 122.537 121.223 -0.083 0.000 2.046 155 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 155 L C 1.932 178.753 176.870 -0.082 0.000 1.077 155 L CA 1.411 56.203 54.840 -0.080 0.000 0.747 155 L CB -0.518 41.489 42.059 -0.087 0.000 0.896 155 L HN 0.069 nan 8.230 nan 0.000 0.432 156 L N -1.116 120.053 121.223 -0.091 0.000 2.240 156 L HA -0.043 4.296 4.340 -0.001 0.000 0.211 156 L C 2.629 179.450 176.870 -0.082 0.000 1.106 156 L CA 0.581 55.359 54.840 -0.103 0.000 0.793 156 L CB -0.413 41.569 42.059 -0.130 0.000 0.927 156 L HN 0.209 nan 8.230 nan 0.000 0.446 157 R N 0.290 120.750 120.500 -0.067 0.000 2.148 157 R HA -0.105 4.234 4.340 -0.001 0.000 0.227 157 R C 1.885 178.155 176.300 -0.051 0.000 1.103 157 R CA 1.041 57.108 56.100 -0.055 0.000 0.983 157 R CB -0.001 30.270 30.300 -0.049 0.000 0.874 157 R HN 0.324 nan 8.270 nan 0.000 0.451 158 K N -0.856 119.511 120.400 -0.054 0.000 2.348 158 K HA 0.142 4.461 4.320 -0.001 0.000 0.194 158 K C 0.282 176.854 176.600 -0.046 0.000 1.052 158 K CA 0.162 56.421 56.287 -0.047 0.000 1.004 158 K CB 0.676 33.149 32.500 -0.046 0.000 0.873 158 K HN -0.145 nan 8.250 nan 0.000 0.523 159 R N 0.983 121.450 120.500 -0.054 0.000 2.534 159 R HA 0.234 4.573 4.340 -0.001 0.000 0.301 159 R C -0.834 175.432 176.300 -0.058 0.000 0.961 159 R CA -0.326 55.743 56.100 -0.052 0.000 0.871 159 R CB 1.777 32.045 30.300 -0.053 0.000 1.170 159 R HN -0.157 nan 8.270 nan 0.000 0.446 160 T N 5.105 119.631 114.554 -0.047 0.000 3.414 160 T HA 0.383 4.732 4.350 -0.001 0.000 0.304 160 T C 0.533 175.205 174.700 -0.046 0.000 1.241 160 T CA -0.194 61.877 62.100 -0.048 0.000 1.076 160 T CB -0.779 68.068 68.868 -0.035 0.000 1.134 160 T HN 0.488 nan 8.240 nan 0.000 0.759 161 I N -0.083 120.448 120.570 -0.064 0.000 2.969 161 I HA 0.707 4.876 4.170 -0.001 0.000 0.307 161 I C -2.709 173.358 176.117 -0.083 0.000 1.149 161 I CA -3.308 57.959 61.300 -0.056 0.000 1.008 161 I CB 2.086 40.053 38.000 -0.055 0.000 1.232 161 I HN 0.022 nan 8.210 nan 0.000 0.435 162 P HA 0.249 nan 4.420 nan 0.000 0.271 162 P C -0.789 176.400 177.300 -0.185 0.000 1.220 162 P CA -0.008 63.040 63.100 -0.087 0.000 0.768 162 P CB 1.193 32.921 31.700 0.046 0.000 0.848 163 A N 4.615 127.221 122.820 -0.357 0.000 2.271 163 A HA 0.643 4.962 4.320 -0.001 0.000 0.317 163 A C -0.174 177.145 177.584 -0.441 0.000 1.245 163 A CA -0.747 50.931 52.037 -0.599 0.000 0.857 163 A CB 0.192 18.424 19.000 -1.280 0.000 1.175 163 A HN 0.512 nan 8.150 nan 0.000 0.512 164 I N 2.467 122.969 120.570 -0.115 0.000 2.509 164 I HA 0.610 4.779 4.170 -0.001 0.000 0.293 164 I C -0.577 175.666 176.117 0.211 0.000 1.020 164 I CA -0.891 60.407 61.300 -0.004 0.000 1.088 164 I CB 2.027 40.018 38.000 -0.014 0.000 1.267 164 I HN 0.428 nan 8.210 nan 0.000 0.430 165 V N 4.829 124.825 119.914 0.137 0.000 3.114 165 V HA 0.781 4.900 4.120 -0.001 0.000 0.308 165 V C -0.494 175.616 176.094 0.027 0.000 1.168 165 V CA -0.545 61.793 62.300 0.064 0.000 1.015 165 V CB 2.224 33.997 31.823 -0.082 0.000 1.050 165 V HN 0.839 nan 8.190 nan 0.000 0.433 166 A N 3.030 125.875 122.820 0.043 0.000 2.462 166 A HA 0.338 4.657 4.320 -0.001 0.000 0.243 166 A C 0.415 177.998 177.584 -0.002 0.000 1.076 166 A CA 0.173 52.237 52.037 0.044 0.000 0.773 166 A CB -0.277 18.745 19.000 0.037 0.000 1.010 166 A HN 0.967 nan 8.150 nan 0.000 0.493 167 N N 1.630 120.333 118.700 0.005 0.000 3.193 167 N HA 0.081 4.820 4.740 -0.001 0.000 0.312 167 N C 0.536 176.049 175.510 0.005 0.000 1.261 167 N CA 0.598 53.644 53.050 -0.007 0.000 1.208 167 N CB -0.429 38.060 38.487 0.003 0.000 1.471 167 N HN 0.758 nan 8.380 nan 0.000 0.548 168 T N -2.000 112.550 114.554 -0.006 0.000 2.788 168 T HA 0.155 4.504 4.350 -0.001 0.000 0.287 168 T C 0.281 174.997 174.700 0.026 0.000 1.007 168 T CA -0.779 61.322 62.100 0.001 0.000 1.005 168 T CB 0.735 69.591 68.868 -0.020 0.000 1.012 168 T HN 0.120 nan 8.240 nan 0.000 0.530 169 D N 1.455 121.881 120.400 0.044 0.000 2.390 169 D HA 0.046 4.685 4.640 -0.001 0.000 0.236 169 D C 1.176 177.515 176.300 0.064 0.000 1.189 169 D CA -0.258 53.791 54.000 0.082 0.000 0.887 169 D CB 0.436 41.291 40.800 0.091 0.000 1.198 169 D HN 0.517 nan 8.370 nan 0.000 0.444 170 N N -0.497 118.241 118.700 0.062 0.000 2.244 170 N HA -0.078 4.661 4.740 -0.001 0.000 0.183 170 N C 0.738 176.283 175.510 0.059 0.000 1.016 170 N CA 0.850 53.923 53.050 0.038 0.000 0.866 170 N CB 0.126 38.624 38.487 0.018 0.000 0.980 170 N HN 0.591 nan 8.380 nan 0.000 0.430 171 T N -2.112 112.482 114.554 0.067 0.000 2.901 171 T HA 0.589 4.938 4.350 -0.001 0.000 0.293 171 T C -0.832 173.935 174.700 0.111 0.000 1.084 171 T CA -0.932 61.195 62.100 0.046 0.000 1.008 171 T CB 1.862 70.718 68.868 -0.020 0.000 1.170 171 T HN 0.152 nan 8.240 nan 0.000 0.509 172 Y N -1.091 119.183 120.300 -0.045 0.000 2.545 172 Y HA 0.807 5.356 4.550 -0.001 0.000 0.348 172 Y C -3.103 172.774 175.900 -0.039 0.000 1.002 172 Y CA -3.532 54.524 58.100 -0.072 0.000 1.039 172 Y CB 0.900 39.249 38.460 -0.186 0.000 1.271 172 Y HN 0.469 nan 8.280 nan 0.000 0.467 173 P HA 0.040 nan 4.420 nan 0.000 0.271 173 P C -0.221 177.102 177.300 0.038 0.000 1.220 173 P CA -0.088 63.024 63.100 0.020 0.000 0.768 173 P CB 2.207 34.002 31.700 0.159 0.000 0.848 174 L N 3.217 124.338 121.223 -0.170 0.000 2.445 174 L HA 0.219 4.558 4.340 -0.001 0.000 0.207 174 L C 1.009 177.745 176.870 -0.224 0.000 1.053 174 L CA 1.643 56.417 54.840 -0.111 0.000 0.841 174 L CB -0.195 41.746 42.059 -0.196 0.000 1.074 174 L HN 0.536 nan 8.230 nan 0.000 0.479 175 T N -4.861 109.406 114.554 -0.477 0.000 2.742 175 T HA 0.206 4.555 4.350 -0.001 0.000 0.282 175 T C 0.861 174.929 174.700 -1.054 0.000 1.025 175 T CA -0.284 61.402 62.100 -0.690 0.000 1.020 175 T CB 1.231 69.924 68.868 -0.292 0.000 1.317 175 T HN 0.014 nan 8.240 nan 0.000 0.538 176 K N -0.071 119.896 120.400 -0.723 0.000 2.152 176 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 176 K C 1.947 178.426 176.600 -0.201 0.000 1.048 176 K CA 2.258 58.354 56.287 -0.318 0.000 0.933 176 K CB -0.575 31.904 32.500 -0.036 0.000 0.721 176 K HN 0.797 nan 8.250 nan 0.000 0.447 177 T N -2.678 111.762 114.554 -0.191 0.000 3.034 177 T HA 0.087 4.437 4.350 -0.001 0.000 0.248 177 T C 0.122 174.741 174.700 -0.135 0.000 1.040 177 T CA -0.251 61.775 62.100 -0.124 0.000 1.107 177 T CB 0.173 68.987 68.868 -0.090 0.000 0.932 177 T HN -0.042 nan 8.240 nan 0.000 0.474 178 D N 1.729 122.020 120.400 -0.181 0.000 2.198 178 D HA 0.584 5.224 4.640 -0.001 0.000 0.247 178 D C -0.125 176.054 176.300 -0.202 0.000 1.010 178 D CA -0.567 53.332 54.000 -0.168 0.000 0.880 178 D CB 2.280 42.984 40.800 -0.161 0.000 1.209 178 D HN 0.339 nan 8.370 nan 0.000 0.451 179 V N -1.608 118.193 119.914 -0.187 0.000 3.096 179 V HA 0.986 5.105 4.120 -0.001 0.000 0.319 179 V C -0.548 175.352 176.094 -0.322 0.000 1.103 179 V CA -0.934 61.221 62.300 -0.241 0.000 1.016 179 V CB 1.576 33.302 31.823 -0.163 0.000 1.090 179 V HN 0.620 nan 8.190 nan 0.000 0.449 180 A N 2.037 124.530 122.820 -0.546 0.000 2.413 180 A HA 0.851 5.170 4.320 -0.001 0.000 0.307 180 A C -0.557 176.796 177.584 -0.385 0.000 1.087 180 A CA -0.939 50.767 52.037 -0.551 0.000 0.750 180 A CB 1.175 19.652 19.000 -0.871 0.000 1.296 180 A HN 0.935 nan 8.150 nan 0.000 0.423 181 I N 1.932 122.452 120.570 -0.084 0.000 2.533 181 I HA 0.337 4.506 4.170 -0.001 0.000 0.284 181 I C 1.001 177.263 176.117 0.241 0.000 1.109 181 I CA 0.271 61.635 61.300 0.107 0.000 1.412 181 I CB 0.984 39.135 38.000 0.252 0.000 1.396 181 I HN 0.720 nan 8.210 nan 0.000 0.543 182 A N 5.427 128.391 122.820 0.240 0.000 2.246 182 A HA 0.351 4.670 4.320 -0.001 0.000 0.291 182 A C 1.015 178.681 177.584 0.136 0.000 1.103 182 A CA -0.480 51.726 52.037 0.281 0.000 0.844 182 A CB 0.388 19.514 19.000 0.211 0.000 1.136 182 A HN 0.764 nan 8.150 nan 0.000 0.500 183 I N 0.548 121.169 120.570 0.084 0.000 2.286 183 I HA -0.089 4.080 4.170 -0.001 0.000 0.248 183 I C 2.174 178.246 176.117 -0.075 0.000 1.115 183 I CA 2.317 63.630 61.300 0.023 0.000 1.392 183 I CB -0.563 37.459 38.000 0.037 0.000 1.065 183 I HN 0.660 nan 8.210 nan 0.000 0.418 184 G N -0.374 108.389 108.800 -0.062 0.000 2.432 184 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.219 184 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.219 184 G C 1.674 176.499 174.900 -0.125 0.000 1.135 184 G CA 0.595 45.629 45.100 -0.109 0.000 0.767 184 G HN 0.553 nan 8.290 nan 0.000 0.550 185 G N 0.257 109.020 108.800 -0.062 0.000 2.421 185 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.217 185 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.217 185 G C 1.727 176.558 174.900 -0.114 0.000 1.143 185 G CA 0.978 46.045 45.100 -0.055 0.000 0.784 185 G HN 0.295 nan 8.290 nan 0.000 0.541 186 V N 1.683 121.507 119.914 -0.151 0.000 2.295 186 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 186 V C 3.335 179.236 176.094 -0.322 0.000 1.049 186 V CA 2.022 64.165 62.300 -0.262 0.000 1.024 186 V CB -0.887 30.759 31.823 -0.296 0.000 0.648 186 V HN 0.458 nan 8.190 nan 0.000 0.447 187 A N -0.698 121.852 122.820 -0.451 0.000 1.883 187 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 187 A C 1.719 179.045 177.584 -0.431 0.000 1.186 187 A CA 2.067 53.632 52.037 -0.786 0.000 0.624 187 A CB -0.883 17.443 19.000 -1.124 0.000 0.822 187 A HN 0.521 nan 8.150 nan 0.000 0.444 191 E N 1.703 121.916 120.200 0.022 0.000 2.268 191 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 191 E C 1.945 178.553 176.600 0.012 0.000 0.995 191 E CA 1.633 58.060 56.400 0.045 0.000 0.836 191 E CB 0.015 29.741 29.700 0.044 0.000 0.763 191 E HN 0.576 nan 8.360 nan 0.000 0.491 192 S N 0.483 116.179 115.700 -0.007 0.000 2.447 192 S HA -0.092 4.377 4.470 -0.001 0.000 0.233 192 S C 1.858 176.457 174.600 -0.002 0.000 1.006 192 S CA 0.567 58.763 58.200 -0.006 0.000 0.957 192 S CB -0.052 63.142 63.200 -0.010 0.000 0.773 192 S HN 0.114 nan 8.310 nan 0.000 0.507 193 I N 0.861 121.431 120.570 -0.000 0.000 2.556 193 I HA 0.214 4.383 4.170 -0.001 0.000 0.251 193 I C 2.148 178.264 176.117 -0.001 0.000 1.105 193 I CA 0.743 62.042 61.300 -0.002 0.000 1.436 193 I CB -0.969 37.028 38.000 -0.006 0.000 1.139 193 I HN 0.327 nan 8.210 nan 0.000 0.438 194 L N 0.282 121.509 121.223 0.006 0.000 2.529 194 L HA 0.286 4.625 4.340 -0.001 0.000 0.223 194 L C 0.972 177.843 176.870 0.002 0.000 1.113 194 L CA 0.291 55.132 54.840 0.002 0.000 0.861 194 L CB -0.342 41.720 42.059 0.007 0.000 1.012 194 L HN 0.426 nan 8.230 nan 0.000 0.461 195 G N 1.005 109.809 108.800 0.008 0.000 2.746 195 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.685 195 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.685 195 G C -0.318 174.595 174.900 0.022 0.000 1.350 195 G CA -0.588 44.516 45.100 0.007 0.000 0.837 195 G HN 0.283 nan 8.290 nan 0.000 0.564 196 R N 0.015 120.525 120.500 0.017 0.000 2.640 196 R HA 0.472 4.811 4.340 -0.001 0.000 0.270 196 R C 1.122 177.436 176.300 0.023 0.000 1.024 196 R CA 0.957 57.075 56.100 0.030 0.000 1.085 196 R CB 0.280 30.587 30.300 0.011 0.000 0.963 196 R HN 0.825 nan 8.270 nan 0.000 0.426 197 R N 2.713 123.246 120.500 0.054 0.000 2.390 197 R HA 0.154 4.493 4.340 -0.001 0.000 0.201 197 R C -1.286 174.926 176.300 -0.146 0.000 0.908 197 R CA 0.060 56.135 56.100 -0.043 0.000 1.480 197 R CB 0.139 30.406 30.300 -0.055 0.000 1.681 197 R HN 0.465 nan 8.270 nan 0.000 0.464 198 F N 1.237 121.120 119.950 -0.112 0.000 2.420 198 F HA 0.507 5.033 4.527 -0.001 0.000 0.342 198 F C 0.404 176.081 175.800 -0.205 0.000 1.113 198 F CA -0.899 57.010 58.000 -0.152 0.000 1.059 198 F CB 1.212 40.128 39.000 -0.139 0.000 1.128 198 F HN -0.167 nan 8.300 nan 0.000 0.475 199 I N 4.859 125.326 120.570 -0.171 0.000 2.452 199 I HA 0.206 4.375 4.170 -0.001 0.000 0.287 199 I C -0.001 175.845 176.117 -0.451 0.000 1.079 199 I CA 0.026 61.095 61.300 -0.384 0.000 1.387 199 I CB 0.325 37.954 38.000 -0.617 0.000 1.404 199 I HN 0.450 nan 8.210 nan 0.000 0.522 200 R N 6.036 126.297 120.500 -0.398 0.000 2.393 200 R HA 0.553 4.893 4.340 -0.001 0.000 0.310 200 R C -1.310 174.770 176.300 -0.366 0.000 0.968 200 R CA -0.655 55.266 56.100 -0.298 0.000 0.867 200 R CB 1.467 31.692 30.300 -0.126 0.000 1.124 200 R HN 0.297 nan 8.270 nan 0.000 0.450 201 F N 0.919 120.834 119.950 -0.059 0.000 2.480 201 F HA 0.691 5.217 4.527 -0.002 0.000 0.329 201 F C 1.023 176.778 175.800 -0.076 0.000 1.091 201 F CA -0.270 57.685 58.000 -0.075 0.000 0.972 201 F CB 2.136 41.086 39.000 -0.083 0.000 1.150 201 F HN 0.780 nan 8.300 nan 0.000 0.467 202 G N 2.157 111.025 108.800 0.112 0.000 2.373 202 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.634 202 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.634 202 G C -1.287 173.570 174.900 -0.072 0.000 1.267 202 G CA -1.407 43.680 45.100 -0.022 0.000 1.008 202 G HN 0.561 nan 8.290 nan 0.000 0.497 203 K N 1.299 121.625 120.400 -0.122 0.000 2.485 203 K HA 0.236 4.555 4.320 -0.001 0.000 0.277 203 K C -1.531 175.067 176.600 -0.004 0.000 0.990 203 K CA -0.198 56.032 56.287 -0.094 0.000 0.994 203 K CB 1.021 33.495 32.500 -0.043 0.000 0.906 203 K HN 0.300 nan 8.250 nan 0.000 0.488 204 P HA 0.038 nan 4.420 nan 0.000 0.256 204 P C -0.749 176.590 177.300 0.065 0.000 1.384 204 P CA 0.074 63.220 63.100 0.077 0.000 0.879 204 P CB 0.306 32.073 31.700 0.112 0.000 1.403 205 D N 0.816 121.215 120.400 -0.002 0.000 2.369 205 D HA 0.044 4.684 4.640 -0.001 0.000 0.241 205 D C 1.384 177.623 176.300 -0.101 0.000 1.271 205 D CA 0.421 54.419 54.000 -0.003 0.000 0.942 205 D CB 0.627 41.428 40.800 0.002 0.000 1.129 205 D HN 0.079 nan 8.370 nan 0.000 0.476 206 S N -1.251 114.415 115.700 -0.057 0.000 2.629 206 S HA 0.085 4.554 4.470 -0.001 0.000 0.236 206 S C 0.578 175.030 174.600 -0.246 0.000 1.010 206 S CA -0.519 57.594 58.200 -0.144 0.000 0.981 206 S CB 0.326 63.591 63.200 0.108 0.000 0.919 206 S HN 0.345 nan 8.310 nan 0.000 0.514 212 A N 0.483 123.190 122.820 -0.189 0.000 1.877 212 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 212 A C 1.913 179.474 177.584 -0.039 0.000 1.186 212 A CA 2.056 53.808 52.037 -0.474 0.000 0.620 212 A CB -1.531 17.002 19.000 -0.778 0.000 0.822 212 A HN 0.663 nan 8.150 nan 0.000 0.443 213 Y N 1.354 121.716 120.300 0.104 0.000 2.145 213 Y HA -0.090 4.459 4.550 -0.001 0.000 0.286 213 Y C 1.106 177.061 175.900 0.091 0.000 1.145 213 Y CA 0.899 59.124 58.100 0.209 0.000 1.148 213 Y CB -0.889 37.780 38.460 0.349 0.000 0.981 213 Y HN 0.469 nan 8.280 nan 0.000 0.507 217 R N 0.959 121.370 120.500 -0.148 0.000 2.200 217 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 217 R C 1.610 177.847 176.300 -0.105 0.000 1.127 217 R CA 1.435 57.426 56.100 -0.181 0.000 0.989 217 R CB -0.125 29.970 30.300 -0.342 0.000 0.869 217 R HN 0.464 nan 8.270 nan 0.000 0.459 218 Q N 0.577 120.324 119.800 -0.087 0.000 2.436 218 Q HA -0.071 4.268 4.340 -0.001 0.000 0.209 218 Q C 0.309 176.289 176.000 -0.033 0.000 0.965 218 Q CA 0.898 56.667 55.803 -0.057 0.000 0.910 218 Q CB 0.228 28.933 28.738 -0.056 0.000 0.980 218 Q HN 0.316 nan 8.270 nan 0.000 0.491 222 I N 3.172 123.781 120.570 0.065 0.000 2.743 222 I HA 0.439 4.609 4.170 -0.001 0.000 0.292 222 I C -1.290 174.956 176.117 0.215 0.000 1.343 222 I CA -0.254 61.122 61.300 0.127 0.000 1.038 222 I CB 1.880 39.973 38.000 0.155 0.000 1.311 222 I HN 0.598 nan 8.210 nan 0.000 0.426 223 S N 4.831 120.636 115.700 0.175 0.000 2.664 223 S HA 0.531 5.000 4.470 -0.001 0.000 0.304 223 S C 0.545 175.170 174.600 0.041 0.000 1.099 223 S CA -0.768 57.525 58.200 0.154 0.000 1.003 223 S CB 2.181 65.414 63.200 0.056 0.000 1.092 223 S HN 0.736 nan 8.310 nan 0.000 0.525 224 K N 0.717 121.012 120.400 -0.175 0.000 2.097 224 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 224 K C 2.286 178.775 176.600 -0.185 0.000 1.049 224 K CA 1.460 57.534 56.287 -0.356 0.000 0.933 224 K CB -0.238 31.936 32.500 -0.545 0.000 0.717 224 K HN 0.728 nan 8.250 nan 0.000 0.442 225 R N 1.026 121.464 120.500 -0.104 0.000 2.285 225 R HA -0.073 4.266 4.340 -0.001 0.000 0.213 225 R C 0.663 177.013 176.300 0.083 0.000 1.068 225 R CA 1.190 57.275 56.100 -0.026 0.000 1.004 225 R CB -0.157 30.128 30.300 -0.024 0.000 0.873 225 R HN 0.230 nan 8.270 nan 0.000 0.467 226 E N 0.931 121.168 120.200 0.063 0.000 2.437 226 E HA 0.206 4.555 4.350 -0.001 0.000 0.189 226 E C -0.204 176.504 176.600 0.180 0.000 1.054 226 E CA -0.068 56.415 56.400 0.139 0.000 0.874 226 E CB 0.284 30.024 29.700 0.067 0.000 1.011 226 E HN 0.360 nan 8.360 nan 0.000 0.474 227 I N 1.494 122.066 120.570 0.004 0.000 2.441 227 I HA 0.234 4.403 4.170 -0.001 0.000 0.295 227 I C -0.465 175.376 176.117 -0.460 0.000 0.994 227 I CA -0.917 60.217 61.300 -0.277 0.000 1.144 227 I CB 1.417 39.092 38.000 -0.541 0.000 1.314 227 I HN -0.015 nan 8.210 nan 0.000 0.445 231 G N 2.134 110.982 108.800 0.080 0.000 2.692 231 G HA2 0.660 4.619 3.960 -0.001 0.000 0.291 231 G HA3 0.660 4.619 3.960 -0.001 0.000 0.291 231 G C -0.267 174.670 174.900 0.061 0.000 1.423 231 G CA 0.184 45.337 45.100 0.089 0.000 0.843 231 G HN 0.646 nan 8.290 nan 0.000 0.486 232 D N -1.215 119.221 120.400 0.061 0.000 2.379 232 D HA 0.078 4.717 4.640 -0.001 0.000 0.208 232 D C 0.237 176.557 176.300 0.034 0.000 1.065 232 D CA 0.297 54.328 54.000 0.051 0.000 0.848 232 D CB 0.617 41.457 40.800 0.066 0.000 0.949 232 D HN 0.176 nan 8.370 nan 0.000 0.509 233 T N 1.206 115.762 114.554 0.003 0.000 2.786 233 T HA 0.344 4.693 4.350 -0.001 0.000 0.283 233 T C 1.373 176.012 174.700 -0.103 0.000 0.992 233 T CA -0.592 61.458 62.100 -0.083 0.000 0.954 233 T CB 2.205 70.958 68.868 -0.191 0.000 0.934 233 T HN -0.106 nan 8.240 nan 0.000 0.440 234 L N 2.030 123.224 121.223 -0.048 0.000 2.056 234 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 234 L C 2.356 179.243 176.870 0.029 0.000 1.078 234 L CA 1.565 56.421 54.840 0.027 0.000 0.749 234 L CB -0.425 41.692 42.059 0.097 0.000 0.901 234 L HN 0.848 nan 8.230 nan 0.000 0.433 235 H N -2.808 116.297 119.070 0.059 0.000 2.551 235 H HA 0.049 4.604 4.556 -0.001 0.000 0.266 235 H C 1.686 177.054 175.328 0.068 0.000 0.977 235 H CA 0.948 57.030 56.048 0.057 0.000 1.163 235 H CB -0.291 29.497 29.762 0.043 0.000 1.381 235 H HN 0.306 nan 8.280 nan 0.000 0.581 236 T N -2.823 111.630 114.554 -0.169 0.000 3.397 236 T HA -0.003 4.346 4.350 -0.001 0.000 0.233 236 T C 1.482 176.216 174.700 0.058 0.000 0.969 236 T CA 0.261 62.339 62.100 -0.037 0.000 1.316 236 T CB -0.243 68.569 68.868 -0.093 0.000 1.175 236 T HN 0.115 nan 8.240 nan 0.000 0.381 237 D N 1.846 122.275 120.400 0.049 0.000 2.097 237 D HA -0.032 4.608 4.640 -0.001 0.000 0.195 237 D C 2.181 178.563 176.300 0.136 0.000 0.989 237 D CA 1.041 55.124 54.000 0.138 0.000 0.827 237 D CB -0.088 40.778 40.800 0.109 0.000 0.966 237 D HN 0.298 nan 8.370 nan 0.000 0.456 238 I N 0.595 121.211 120.570 0.077 0.000 2.235 238 I HA -0.116 4.053 4.170 -0.001 0.000 0.241 238 I C 2.534 178.695 176.117 0.074 0.000 1.085 238 I CA 0.352 61.689 61.300 0.061 0.000 1.378 238 I CB -1.140 36.886 38.000 0.044 0.000 1.076 238 I HN -0.005 nan 8.210 nan 0.000 0.415 239 L N 1.803 123.078 121.223 0.087 0.000 1.990 239 L HA -0.123 4.216 4.340 -0.001 0.000 0.213 239 L C 2.417 179.371 176.870 0.140 0.000 1.072 239 L CA 2.463 57.365 54.840 0.103 0.000 0.755 239 L CB -1.361 40.765 42.059 0.112 0.000 0.889 239 L HN 0.241 nan 8.230 nan 0.000 0.432 240 G N -1.287 107.628 108.800 0.192 0.000 2.459 240 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 240 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 240 G C 1.518 176.635 174.900 0.362 0.000 1.183 240 G CA 0.702 45.996 45.100 0.323 0.000 0.776 240 G HN 0.649 nan 8.290 nan 0.000 0.552 241 G N 1.107 110.020 108.800 0.188 0.000 2.491 241 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 241 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 241 G C 1.793 176.677 174.900 -0.026 0.000 1.180 241 G CA 1.272 46.302 45.100 -0.117 0.000 0.774 241 G HN 0.399 nan 8.290 nan 0.000 0.562 242 N N 0.749 119.462 118.700 0.021 0.000 2.069 242 N HA -0.075 4.665 4.740 -0.001 0.000 0.191 242 N C 2.179 177.716 175.510 0.044 0.000 1.031 242 N CA 1.148 54.206 53.050 0.015 0.000 0.852 242 N CB -0.321 38.178 38.487 0.020 0.000 1.018 242 N HN 0.387 nan 8.380 nan 0.000 0.423 243 K N -0.462 119.999 120.400 0.102 0.000 2.103 243 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 243 K C 1.630 178.323 176.600 0.156 0.000 1.048 243 K CA 0.805 57.166 56.287 0.123 0.000 0.930 243 K CB -0.234 32.362 32.500 0.160 0.000 0.716 243 K HN 0.127 nan 8.250 nan 0.000 0.444 244 F N 0.333 120.302 119.950 0.032 0.000 2.661 244 F HA 0.071 4.597 4.527 -0.001 0.000 0.298 244 F C 1.199 176.948 175.800 -0.085 0.000 1.137 244 F CA 1.069 59.076 58.000 0.012 0.000 1.454 244 F CB 0.421 39.459 39.000 0.063 0.000 1.103 244 F HN 0.217 nan 8.300 nan 0.000 0.577 245 G N 0.641 109.369 108.800 -0.120 0.000 2.176 245 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.232 245 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.232 245 G C 0.281 175.074 174.900 -0.180 0.000 0.986 245 G CA 0.091 45.070 45.100 -0.202 0.000 0.643 245 G HN 0.302 nan 8.290 nan 0.000 0.522 246 L N 0.853 121.988 121.223 -0.148 0.000 2.452 246 L HA 0.400 4.739 4.340 -0.001 0.000 0.267 246 L C 0.549 177.329 176.870 -0.150 0.000 1.188 246 L CA -0.632 54.089 54.840 -0.198 0.000 0.821 246 L CB 0.222 42.093 42.059 -0.312 0.000 1.102 246 L HN -0.002 nan 8.230 nan 0.000 0.470 247 D N 0.324 120.641 120.400 -0.138 0.000 2.344 247 D HA 0.351 4.990 4.640 -0.001 0.000 0.244 247 D C -0.057 176.146 176.300 -0.163 0.000 1.134 247 D CA 0.157 54.099 54.000 -0.096 0.000 0.930 247 D CB 1.273 42.097 40.800 0.042 0.000 1.175 247 D HN 0.608 nan 8.370 nan 0.000 0.437 248 T N -2.194 112.299 114.554 -0.102 0.000 2.912 248 T HA 0.769 5.118 4.350 -0.001 0.000 0.299 248 T C -0.878 173.827 174.700 0.008 0.000 1.052 248 T CA -1.101 60.959 62.100 -0.067 0.000 0.996 248 T CB 1.723 70.567 68.868 -0.039 0.000 1.070 248 T HN 0.294 nan 8.240 nan 0.000 0.465 249 A N 2.870 125.716 122.820 0.043 0.000 2.311 249 A HA 0.700 5.019 4.320 -0.001 0.000 0.306 249 A C -0.567 177.066 177.584 0.082 0.000 1.189 249 A CA -0.815 51.295 52.037 0.121 0.000 0.791 249 A CB 0.762 19.872 19.000 0.185 0.000 1.172 249 A HN 0.956 nan 8.150 nan 0.000 0.481 250 L N 4.687 125.958 121.223 0.080 0.000 2.313 250 L HA 0.552 4.891 4.340 -0.001 0.000 0.282 250 L C 0.110 177.013 176.870 0.055 0.000 1.092 250 L CA 0.043 54.919 54.840 0.060 0.000 0.831 250 L CB 1.038 43.131 42.059 0.056 0.000 1.159 250 L HN 0.659 nan 8.230 nan 0.000 0.442 251 V N 3.692 123.625 119.914 0.031 0.000 2.713 251 V HA 0.415 4.534 4.120 -0.001 0.000 0.307 251 V C 0.608 176.715 176.094 0.022 0.000 1.052 251 V CA -0.677 61.629 62.300 0.009 0.000 0.967 251 V CB 1.585 33.384 31.823 -0.040 0.000 1.019 251 V HN 0.805 nan 8.190 nan 0.000 0.459 252 L N 2.158 123.392 121.223 0.019 0.000 2.700 252 L HA 0.155 4.494 4.340 -0.001 0.000 0.234 252 L C 1.802 178.688 176.870 0.028 0.000 1.156 252 L CA 0.638 55.495 54.840 0.028 0.000 0.946 252 L CB 0.014 42.090 42.059 0.029 0.000 1.216 252 L HN 1.011 nan 8.230 nan 0.000 0.493 253 T N -3.660 110.905 114.554 0.019 0.000 3.188 253 T HA 0.349 4.698 4.350 -0.001 0.000 0.250 253 T C 0.830 175.559 174.700 0.047 0.000 1.077 253 T CA 0.245 62.357 62.100 0.020 0.000 0.967 253 T CB 0.489 69.352 68.868 -0.008 0.000 1.006 253 T HN 0.298 nan 8.240 nan 0.000 0.552 254 G N 1.128 109.965 108.800 0.062 0.000 3.265 254 G HA2 0.273 4.232 3.960 -0.001 0.000 0.171 254 G HA3 0.273 4.232 3.960 -0.001 0.000 0.171 254 G C 0.369 175.324 174.900 0.091 0.000 1.110 254 G CA -0.496 44.659 45.100 0.092 0.000 0.855 254 G HN 0.076 nan 8.290 nan 0.000 0.658 255 N N 0.573 119.328 118.700 0.092 0.000 2.272 255 N HA -0.032 4.707 4.740 -0.001 0.000 0.185 255 N C 0.521 176.078 175.510 0.077 0.000 1.014 255 N CA 0.997 54.099 53.050 0.088 0.000 0.870 255 N CB -0.158 38.382 38.487 0.087 0.000 0.975 255 N HN 0.285 nan 8.380 nan 0.000 0.433 256 T N 2.279 116.874 114.554 0.067 0.000 2.832 256 T HA 0.293 4.642 4.350 -0.001 0.000 0.313 256 T C 0.433 175.165 174.700 0.054 0.000 1.035 256 T CA -0.477 61.660 62.100 0.061 0.000 0.950 256 T CB 1.150 70.053 68.868 0.057 0.000 0.984 256 T HN -0.016 nan 8.240 nan 0.000 0.486 257 R N 2.017 122.548 120.500 0.051 0.000 2.539 257 R HA 0.329 4.668 4.340 -0.001 0.000 0.275 257 R C 1.715 178.038 176.300 0.039 0.000 1.077 257 R CA -0.489 55.638 56.100 0.045 0.000 1.097 257 R CB 0.855 31.180 30.300 0.043 0.000 1.018 257 R HN 0.615 nan 8.270 nan 0.000 0.483 258 I N 1.762 122.353 120.570 0.035 0.000 2.194 258 I HA -0.365 3.804 4.170 -0.001 0.000 0.246 258 I C 0.887 177.022 176.117 0.030 0.000 1.093 258 I CA 1.803 63.122 61.300 0.032 0.000 1.355 258 I CB 0.086 38.103 38.000 0.028 0.000 1.046 258 I HN 0.616 nan 8.210 nan 0.000 0.413 259 D N 0.681 121.098 120.400 0.028 0.000 2.264 259 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 259 D C 1.361 177.677 176.300 0.026 0.000 0.966 259 D CA 1.056 55.071 54.000 0.025 0.000 0.864 259 D CB -0.181 40.632 40.800 0.023 0.000 0.933 259 D HN 0.515 nan 8.370 nan 0.000 0.499 260 D N -0.526 119.892 120.400 0.030 0.000 2.417 260 D HA 0.154 4.794 4.640 -0.001 0.000 0.207 260 D C 1.911 178.233 176.300 0.036 0.000 1.075 260 D CA 0.137 54.156 54.000 0.032 0.000 0.851 260 D CB 0.218 41.039 40.800 0.036 0.000 0.976 260 D HN 0.022 nan 8.370 nan 0.000 0.505 261 A N 1.601 124.443 122.820 0.037 0.000 1.873 261 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 261 A C 2.050 179.656 177.584 0.037 0.000 1.193 261 A CA 1.476 53.537 52.037 0.040 0.000 0.629 261 A CB -0.481 18.543 19.000 0.040 0.000 0.826 261 A HN 0.147 nan 8.150 nan 0.000 0.447 262 E N -1.166 119.053 120.200 0.032 0.000 2.077 262 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 262 E C 2.159 178.776 176.600 0.027 0.000 0.989 262 E CA 1.563 57.980 56.400 0.028 0.000 0.800 262 E CB -0.297 29.418 29.700 0.024 0.000 0.746 262 E HN 0.625 nan 8.360 nan 0.000 0.452 263 T N 1.214 115.784 114.554 0.027 0.000 2.708 263 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 263 T C 1.754 176.471 174.700 0.029 0.000 1.037 263 T CA 1.215 63.330 62.100 0.025 0.000 1.146 263 T CB -0.081 68.801 68.868 0.023 0.000 0.865 263 T HN 0.095 nan 8.240 nan 0.000 0.435 264 K N 0.422 120.844 120.400 0.036 0.000 2.057 264 K HA 0.062 4.381 4.320 -0.001 0.000 0.206 264 K C 2.241 178.869 176.600 0.046 0.000 1.050 264 K CA 1.022 57.336 56.287 0.045 0.000 0.935 264 K CB -0.287 32.248 32.500 0.059 0.000 0.715 264 K HN 0.318 nan 8.250 nan 0.000 0.439 265 I N 0.906 121.501 120.570 0.042 0.000 2.226 265 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 265 I C 2.612 178.749 176.117 0.032 0.000 1.100 265 I CA 1.135 62.458 61.300 0.039 0.000 1.374 265 I CB -0.147 37.874 38.000 0.035 0.000 1.057 265 I HN 0.019 nan 8.210 nan 0.000 0.413 266 K N 0.663 121.080 120.400 0.028 0.000 2.097 266 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 266 K C 2.204 178.817 176.600 0.022 0.000 1.050 266 K CA 1.667 57.968 56.287 0.022 0.000 0.938 266 K CB -0.568 31.944 32.500 0.020 0.000 0.718 266 K HN 0.642 nan 8.250 nan 0.000 0.442 267 S N -0.319 115.395 115.700 0.024 0.000 2.436 267 S HA -0.108 4.361 4.470 -0.001 0.000 0.228 267 S C 2.159 176.772 174.600 0.023 0.000 1.014 267 S CA 1.378 59.590 58.200 0.020 0.000 0.950 267 S CB -0.504 62.707 63.200 0.018 0.000 0.784 267 S HN 0.743 nan 8.310 nan 0.000 0.504 268 T N -2.517 112.056 114.554 0.032 0.000 3.037 268 T HA 0.432 4.781 4.350 -0.001 0.000 0.252 268 T C 1.724 176.445 174.700 0.036 0.000 1.073 268 T CA 0.662 62.784 62.100 0.037 0.000 1.091 268 T CB -0.572 68.331 68.868 0.057 0.000 0.935 268 T HN 1.042 nan 8.240 nan 0.000 0.488 269 G N 1.849 110.668 108.800 0.031 0.000 2.187 269 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.261 269 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.261 269 G C 0.051 174.970 174.900 0.032 0.000 1.000 269 G CA 0.354 45.470 45.100 0.028 0.000 0.718 269 G HN 0.698 nan 8.290 nan 0.000 0.519 270 I N 1.035 121.630 120.570 0.042 0.000 2.308 270 I HA 0.316 4.485 4.170 -0.001 0.000 0.293 270 I C 0.360 176.498 176.117 0.035 0.000 1.078 270 I CA -0.625 60.703 61.300 0.045 0.000 1.292 270 I CB 1.261 39.300 38.000 0.065 0.000 1.423 270 I HN -0.120 nan 8.210 nan 0.000 0.493 271 V N 8.959 128.886 119.914 0.022 0.000 2.350 271 V HA 0.339 4.458 4.120 -0.001 0.000 0.276 271 V C -1.910 174.183 176.094 -0.001 0.000 1.028 271 V CA -1.618 60.688 62.300 0.010 0.000 0.860 271 V CB 1.098 32.922 31.823 0.002 0.000 0.990 271 V HN 0.568 nan 8.190 nan 0.000 0.453 272 P HA 0.246 nan 4.420 nan 0.000 0.278 272 P C 0.795 178.057 177.300 -0.063 0.000 1.238 272 P CA -0.220 62.873 63.100 -0.012 0.000 0.794 272 P CB 1.206 32.917 31.700 0.020 0.000 0.955 273 T N 0.213 114.691 114.554 -0.127 0.000 2.720 273 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 273 T C 0.621 175.016 174.700 -0.509 0.000 1.037 273 T CA 1.548 63.455 62.100 -0.322 0.000 1.144 273 T CB -0.459 68.186 68.868 -0.371 0.000 0.864 273 T HN 0.541 nan 8.240 nan 0.000 0.444 274 H N -1.290 117.805 119.070 0.042 0.000 2.980 274 H HA 0.567 5.122 4.556 -0.001 0.000 0.367 274 H C -0.868 174.492 175.328 0.054 0.000 1.206 274 H CA -1.087 54.994 56.048 0.055 0.000 1.126 274 H CB 1.531 31.339 29.762 0.078 0.000 1.838 274 H HN 0.086 nan 8.280 nan 0.000 0.552 275 I N 1.538 122.226 120.570 0.197 0.000 2.465 275 I HA 0.354 4.523 4.170 -0.001 0.000 0.291 275 I C -0.433 175.756 176.117 0.120 0.000 1.014 275 I CA -0.502 60.873 61.300 0.125 0.000 1.093 275 I CB 1.662 39.713 38.000 0.086 0.000 1.267 275 I HN 0.343 nan 8.210 nan 0.000 0.431 276 C N 3.717 123.078 119.300 0.102 0.000 2.712 276 C HA 0.218 4.677 4.460 -0.001 0.000 0.308 276 C C 1.617 176.636 174.990 0.049 0.000 1.201 276 C CA -0.608 58.463 59.018 0.090 0.000 1.554 276 C CB 1.903 29.724 27.740 0.135 0.000 2.117 276 C HN 0.957 nan 8.230 nan 0.000 0.480 277 E N 1.681 121.904 120.200 0.038 0.000 2.049 277 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 277 E C 0.753 177.350 176.600 -0.006 0.000 1.007 277 E CA 2.071 58.482 56.400 0.018 0.000 0.809 277 E CB 0.217 29.927 29.700 0.016 0.000 0.749 277 E HN 0.847 nan 8.360 nan 0.000 0.450 278 S N -2.752 112.931 115.700 -0.028 0.000 2.643 278 S HA 0.588 5.057 4.470 -0.001 0.000 0.270 278 S C -0.059 174.421 174.600 -0.200 0.000 1.166 278 S CA -0.362 57.784 58.200 -0.091 0.000 0.815 278 S CB 1.117 64.273 63.200 -0.073 0.000 1.139 278 S HN 0.201 nan 8.310 nan 0.000 0.472 279 A N 0.462 123.072 122.820 -0.349 0.000 2.275 279 A HA 0.540 4.859 4.320 -0.001 0.000 0.212 279 A C 0.419 177.799 177.584 -0.341 0.000 1.201 279 A CA 0.006 51.613 52.037 -0.718 0.000 0.843 279 A CB -0.541 18.057 19.000 -0.671 0.000 0.873 279 A HN 0.849 nan 8.150 nan 0.000 0.492 280 V N 1.640 121.453 119.914 -0.168 0.000 2.470 280 V HA 0.133 4.252 4.120 -0.001 0.000 0.276 280 V C 0.109 176.192 176.094 -0.018 0.000 1.040 280 V CA 0.227 62.475 62.300 -0.088 0.000 1.008 280 V CB 0.730 32.510 31.823 -0.072 0.000 0.990 280 V HN 0.389 nan 8.190 nan 0.000 0.477 281 I N 5.084 125.645 120.570 -0.015 0.000 2.301 281 I HA 0.231 4.400 4.170 -0.001 0.000 0.292 281 I C 0.759 176.833 176.117 -0.070 0.000 1.046 281 I CA -0.265 61.002 61.300 -0.054 0.000 1.282 281 I CB 0.719 38.630 38.000 -0.148 0.000 1.409 281 I HN 0.665 nan 8.210 nan 0.000 0.484 282 E N 5.501 125.663 120.200 -0.062 0.000 2.452 282 E HA 0.146 4.495 4.350 -0.001 0.000 0.261 282 E C 0.461 177.028 176.600 -0.055 0.000 0.987 282 E CA -0.366 56.006 56.400 -0.048 0.000 0.926 282 E CB 0.701 30.378 29.700 -0.037 0.000 0.934 282 E HN 0.502 nan 8.360 nan 0.000 0.452 283 L N 0.000 121.206 121.223 -0.028 0.000 2.949 283 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 283 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 283 L CB 0.000 42.062 42.059 0.006 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502