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 1w6l_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLEKFVDALP IPDTLKPVQQ SKEKTYYEVT MEECTHQLHR DLPPTRLWGY DATA SEQUENCE NGLFPGPTIE VKRNENVYVK WMNNLPSTHF LPIDHTIHXX XXXXEEPEVK DATA SEQUENCE TVVHLHGGVT PDDSDGYPEA WFSKDFEQTG PYFKREVYHY PNQQRGAILW DATA SEQUENCE YHDHAMALTR LNVYAGLVGA YIIHDPKEKR LKLPSDEYDV PLLITDRTIN DATA SEQUENCE EDGSLFYPSA PENPSPSLPN PSIVPAFcGE TILVNGKVWP YLEVEPRKYR DATA SEQUENCE FRVINASNTR TYNLSLDNGG DFIQIGSDGG LLPRSVKLNS FSLAPAERYD DATA SEQUENCE IIIDFTAYEG ESIILANSAG cGGDVNPETD ANIMQFRVTK PLAQKDESRK DATA SEQUENCE PKYLASYPSV QHERIQNIRT LKLAGTQDEY GRPVLLLNNK RWHDPVTETP DATA SEQUENCE KVGTTEIWSI INPTRGTHPI HLHLVSFRVL DRRPFDIARY QESGELSYTG DATA SEQUENCE PAVPPPPSEK GWKDTIQAHA GEVLRIAATF GPYSGRYVWH CHILEHEDYD DATA SEQUENCE MMRPMDITDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.006 0.000 1.109 2 T CA 0.000 62.106 62.100 0.010 0.000 1.349 2 T CB 0.000 68.887 68.868 0.032 0.000 0.612 3 L N 1.459 122.704 121.223 0.036 0.000 2.453 3 L HA 0.341 4.681 4.340 0.000 0.000 0.272 3 L C 1.072 177.947 176.870 0.008 0.000 1.182 3 L CA -0.372 54.418 54.840 -0.083 0.000 0.858 3 L CB 0.288 42.103 42.059 -0.407 0.000 1.120 3 L HN 0.765 nan 8.230 nan 0.000 0.474 4 E N 3.974 124.218 120.200 0.073 0.000 2.366 4 E HA 0.044 4.395 4.350 0.000 0.000 0.266 4 E C -0.586 176.086 176.600 0.121 0.000 1.015 4 E CA -0.392 56.052 56.400 0.073 0.000 0.906 4 E CB 0.606 30.381 29.700 0.125 0.000 0.979 4 E HN 0.364 nan 8.360 nan 0.000 0.443 5 K N 3.762 124.030 120.400 -0.220 0.000 2.326 5 K HA 0.086 4.406 4.320 0.000 0.000 0.275 5 K C -0.338 176.080 176.600 -0.303 0.000 1.018 5 K CA 0.022 55.972 56.287 -0.562 0.000 0.962 5 K CB 0.309 31.882 32.500 -1.545 0.000 0.953 5 K HN 0.627 nan 8.250 nan 0.000 0.475 6 F N -0.090 119.997 119.950 0.228 0.000 3.006 6 F HA -0.218 4.309 4.527 0.000 0.000 0.318 6 F C 0.828 176.783 175.800 0.258 0.000 0.936 6 F CA -0.135 57.994 58.000 0.216 0.000 1.151 6 F CB -2.019 37.042 39.000 0.102 0.000 1.212 6 F HN 0.387 nan 8.300 nan 0.000 0.687 7 V N -4.799 115.332 119.914 0.362 0.000 3.556 7 V HA 0.335 4.455 4.120 0.000 0.000 0.287 7 V C 0.556 176.806 176.094 0.259 0.000 1.422 7 V CA 0.410 62.866 62.300 0.260 0.000 1.038 7 V CB 0.798 32.670 31.823 0.082 0.000 0.850 7 V HN 0.258 nan 8.190 nan 0.000 0.437 8 D N 1.899 122.394 120.400 0.158 0.000 2.362 8 D HA 0.667 5.307 4.640 0.000 0.000 0.247 8 D C -0.071 175.965 176.300 -0.441 0.000 1.050 8 D CA 0.161 54.125 54.000 -0.060 0.000 0.839 8 D CB 2.505 43.257 40.800 -0.080 0.000 1.283 8 D HN 0.426 nan 8.370 nan 0.000 0.477 9 A N 1.886 124.326 122.820 -0.634 0.000 2.462 9 A HA 0.175 4.495 4.320 0.000 0.000 0.243 9 A C 0.161 177.486 177.584 -0.431 0.000 1.076 9 A CA -0.365 51.132 52.037 -0.901 0.000 0.773 9 A CB 0.274 18.986 19.000 -0.480 0.000 1.010 9 A HN 0.565 nan 8.150 nan 0.000 0.493 10 L N 4.494 125.497 121.223 -0.367 0.000 2.562 10 L HA 0.277 4.617 4.340 0.000 0.000 0.271 10 L C -2.019 174.770 176.870 -0.135 0.000 1.167 10 L CA -0.879 53.844 54.840 -0.195 0.000 0.917 10 L CB -0.043 41.933 42.059 -0.138 0.000 1.187 10 L HN 0.423 nan 8.230 nan 0.000 0.482 11 P HA 0.170 nan 4.420 nan 0.000 0.271 11 P C -0.982 176.280 177.300 -0.063 0.000 1.216 11 P CA -0.072 62.974 63.100 -0.091 0.000 0.776 11 P CB 0.504 32.137 31.700 -0.112 0.000 0.881 12 I N 4.136 124.686 120.570 -0.033 0.000 2.330 12 I HA 0.256 4.426 4.170 0.000 0.000 0.286 12 I C -2.099 174.012 176.117 -0.010 0.000 1.025 12 I CA -2.730 58.566 61.300 -0.007 0.000 1.197 12 I CB 0.486 38.495 38.000 0.014 0.000 1.358 12 I HN 0.151 nan 8.210 nan 0.000 0.467 13 P HA 0.054 nan 4.420 nan 0.000 0.264 13 P C -0.326 176.989 177.300 0.024 0.000 1.193 13 P CA 0.025 63.126 63.100 0.001 0.000 0.763 13 P CB 0.530 32.235 31.700 0.008 0.000 0.810 14 D N 1.191 121.609 120.400 0.031 0.000 2.400 14 D HA 0.037 4.677 4.640 0.000 0.000 0.238 14 D C 0.266 176.595 176.300 0.048 0.000 1.157 14 D CA 0.589 54.611 54.000 0.037 0.000 0.889 14 D CB 0.223 41.048 40.800 0.043 0.000 1.199 14 D HN 0.207 nan 8.370 nan 0.000 0.436 15 T N 1.968 116.548 114.554 0.043 0.000 2.832 15 T HA 0.167 4.517 4.350 0.000 0.000 0.296 15 T C 0.357 175.090 174.700 0.055 0.000 0.968 15 T CA -0.605 61.521 62.100 0.044 0.000 1.107 15 T CB 0.448 69.340 68.868 0.040 0.000 0.916 15 T HN 0.118 nan 8.240 nan 0.000 0.517 16 L N 4.634 125.881 121.223 0.040 0.000 2.453 16 L HA 0.219 4.559 4.340 0.000 0.000 0.272 16 L C 0.307 177.292 176.870 0.192 0.000 1.182 16 L CA 0.538 55.419 54.840 0.067 0.000 0.858 16 L CB 0.074 42.090 42.059 -0.072 0.000 1.120 16 L HN 0.466 nan 8.230 nan 0.000 0.474 17 K N 6.464 126.976 120.400 0.187 0.000 2.183 17 K HA 0.422 4.743 4.320 0.000 0.000 0.274 17 K C -2.281 174.407 176.600 0.147 0.000 1.009 17 K CA -1.688 54.697 56.287 0.163 0.000 0.888 17 K CB 0.899 33.444 32.500 0.076 0.000 1.078 17 K HN 0.458 nan 8.250 nan 0.000 0.459 18 P HA -0.017 nan 4.420 nan 0.000 0.269 18 P C 0.781 177.972 177.300 -0.182 0.000 1.209 18 P CA -0.256 62.569 63.100 -0.459 0.000 0.776 18 P CB 0.660 32.038 31.700 -0.538 0.000 0.876 19 V N 0.240 120.052 119.914 -0.170 0.000 2.379 19 V HA -0.101 4.019 4.120 0.000 0.000 0.245 19 V C 1.166 177.278 176.094 0.030 0.000 1.044 19 V CA 1.677 63.966 62.300 -0.018 0.000 1.036 19 V CB -0.597 31.252 31.823 0.045 0.000 0.664 19 V HN 0.623 nan 8.190 nan 0.000 0.453 20 Q N 0.179 120.002 119.800 0.038 0.000 2.389 20 Q HA 0.480 4.820 4.340 0.000 0.000 0.277 20 Q C -1.521 174.456 176.000 -0.038 0.000 1.082 20 Q CA -0.510 55.304 55.803 0.018 0.000 0.810 20 Q CB 2.692 31.454 28.738 0.041 0.000 1.374 20 Q HN 0.488 nan 8.270 nan 0.000 0.422 21 Q N 1.691 121.467 119.800 -0.040 0.000 2.281 21 Q HA 0.538 4.878 4.340 0.000 0.000 0.263 21 Q C -1.762 174.227 176.000 -0.019 0.000 0.989 21 Q CA -0.218 55.560 55.803 -0.042 0.000 0.852 21 Q CB 1.855 30.552 28.738 -0.068 0.000 1.337 21 Q HN 0.857 nan 8.270 nan 0.000 0.418 22 S N 1.853 117.551 115.700 -0.004 0.000 2.740 22 S HA 0.393 4.863 4.470 0.000 0.000 0.300 22 S C 0.531 175.141 174.600 0.015 0.000 1.147 22 S CA -0.679 57.522 58.200 0.001 0.000 0.871 22 S CB 1.515 64.714 63.200 -0.003 0.000 1.173 22 S HN 0.795 nan 8.310 nan 0.000 0.510 23 K N 0.221 120.631 120.400 0.016 0.000 2.152 23 K HA -0.132 4.188 4.320 0.000 0.000 0.206 23 K C 0.966 177.589 176.600 0.039 0.000 1.048 23 K CA 1.915 58.217 56.287 0.025 0.000 0.933 23 K CB -0.247 32.264 32.500 0.019 0.000 0.721 23 K HN 0.642 nan 8.250 nan 0.000 0.447 24 E N 0.229 120.453 120.200 0.039 0.000 2.318 24 E HA 0.088 4.438 4.350 0.000 0.000 0.193 24 E C -0.273 176.382 176.600 0.092 0.000 0.998 24 E CA 0.481 56.914 56.400 0.056 0.000 0.859 24 E CB 0.539 30.261 29.700 0.037 0.000 0.812 24 E HN 0.118 nan 8.360 nan 0.000 0.492 25 K N -0.346 120.107 120.400 0.089 0.000 2.569 25 K HA 0.312 4.632 4.320 0.000 0.000 0.259 25 K C -1.571 175.097 176.600 0.114 0.000 0.932 25 K CA -0.360 56.014 56.287 0.144 0.000 0.833 25 K CB 1.772 34.334 32.500 0.103 0.000 1.340 25 K HN -0.151 nan 8.250 nan 0.000 0.429 26 T N 2.893 117.543 114.554 0.160 0.000 2.792 26 T HA 0.306 4.656 4.350 0.000 0.000 0.280 26 T C -1.691 173.073 174.700 0.107 0.000 0.990 26 T CA -0.430 61.698 62.100 0.047 0.000 0.960 26 T CB 0.507 69.381 68.868 0.010 0.000 0.939 26 T HN 0.435 nan 8.240 nan 0.000 0.439 27 Y N 3.461 123.649 120.300 -0.187 0.000 2.331 27 Y HA 0.612 5.162 4.550 0.000 0.000 0.334 27 Y C -1.813 173.912 175.900 -0.291 0.000 0.960 27 Y CA -1.382 56.646 58.100 -0.120 0.000 1.130 27 Y CB 0.796 39.200 38.460 -0.093 0.000 1.164 27 Y HN 0.607 nan 8.280 nan 0.000 0.458 28 Y N 3.092 123.029 120.300 -0.605 0.000 2.509 28 Y HA 0.548 5.098 4.550 0.000 0.000 0.341 28 Y C -0.397 175.015 175.900 -0.815 0.000 1.038 28 Y CA -1.061 56.690 58.100 -0.581 0.000 1.089 28 Y CB 1.989 40.215 38.460 -0.390 0.000 1.241 28 Y HN 0.504 nan 8.280 nan 0.000 0.468 29 E N 1.399 121.398 120.200 -0.335 0.000 2.234 29 E HA 0.637 4.987 4.350 0.000 0.000 0.266 29 E C -1.635 174.889 176.600 -0.127 0.000 0.877 29 E CA -0.785 55.461 56.400 -0.256 0.000 0.758 29 E CB 2.619 32.233 29.700 -0.142 0.000 1.170 29 E HN 0.264 nan 8.360 nan 0.000 0.415 30 V N 2.529 122.379 119.914 -0.107 0.000 2.577 30 V HA 0.353 4.473 4.120 0.000 0.000 0.303 30 V C -0.498 175.731 176.094 0.225 0.000 1.042 30 V CA -0.649 61.687 62.300 0.060 0.000 0.872 30 V CB 2.152 33.988 31.823 0.022 0.000 0.998 30 V HN 0.684 nan 8.190 nan 0.000 0.423 31 T N 6.149 120.841 114.554 0.230 0.000 2.779 31 T HA 0.552 4.902 4.350 0.000 0.000 0.280 31 T C -0.074 174.765 174.700 0.231 0.000 0.987 31 T CA -0.432 61.793 62.100 0.209 0.000 0.966 31 T CB 1.132 70.070 68.868 0.117 0.000 0.933 31 T HN 0.506 nan 8.240 nan 0.000 0.442 32 M N 3.343 123.064 119.600 0.201 0.000 2.188 32 M HA 0.306 4.787 4.480 0.000 0.000 0.354 32 M C 0.286 176.540 176.300 -0.076 0.000 1.342 32 M CA 0.376 55.707 55.300 0.052 0.000 1.117 32 M CB 0.262 32.837 32.600 -0.041 0.000 1.670 32 M HN 0.517 nan 8.290 nan 0.000 0.466 33 E N 1.489 121.640 120.200 -0.083 0.000 2.314 33 E HA 0.243 4.593 4.350 0.000 0.000 0.272 33 E C -1.369 175.162 176.600 -0.115 0.000 0.884 33 E CA -0.782 55.556 56.400 -0.102 0.000 0.753 33 E CB 2.366 32.065 29.700 -0.002 0.000 1.213 33 E HN 0.566 nan 8.360 nan 0.000 0.432 34 E N 1.931 122.041 120.200 -0.150 0.000 2.344 34 E HA 0.226 4.576 4.350 0.000 0.000 0.270 34 E C -0.884 175.719 176.600 0.005 0.000 1.021 34 E CA -0.308 56.098 56.400 0.010 0.000 0.887 34 E CB 0.334 30.055 29.700 0.036 0.000 0.997 34 E HN 0.588 nan 8.360 nan 0.000 0.429 35 C N 1.445 120.756 119.300 0.019 0.000 3.236 35 C HA 0.819 5.279 4.460 0.000 0.000 0.312 35 C C -0.319 174.601 174.990 -0.118 0.000 1.374 35 C CA -0.749 58.241 59.018 -0.046 0.000 1.455 35 C CB 0.967 28.731 27.740 0.039 0.000 1.834 35 C HN 0.755 nan 8.230 nan 0.000 0.460 36 T N -1.080 113.319 114.554 -0.260 0.000 2.841 36 T HA 0.798 5.148 4.350 0.000 0.000 0.283 36 T C -1.086 173.343 174.700 -0.453 0.000 1.000 36 T CA -0.210 61.750 62.100 -0.234 0.000 0.977 36 T CB 1.144 69.919 68.868 -0.155 0.000 0.979 36 T HN 0.925 nan 8.240 nan 0.000 0.446 37 H N 0.960 120.041 119.070 0.018 0.000 2.961 37 H HA 0.363 4.919 4.556 0.000 0.000 0.371 37 H C -0.957 174.396 175.328 0.042 0.000 1.190 37 H CA -0.681 55.393 56.048 0.045 0.000 1.138 37 H CB 2.389 32.206 29.762 0.091 0.000 1.816 37 H HN 0.737 nan 8.280 nan 0.000 0.551 38 Q N 2.148 122.048 119.800 0.168 0.000 2.295 38 Q HA 0.208 4.548 4.340 0.000 0.000 0.259 38 Q C 0.284 176.357 176.000 0.122 0.000 0.976 38 Q CA -0.301 55.569 55.803 0.112 0.000 0.923 38 Q CB 0.646 29.428 28.738 0.074 0.000 1.185 38 Q HN 0.589 nan 8.270 nan 0.000 0.410 39 L N 3.066 124.362 121.223 0.121 0.000 2.529 39 L HA 0.242 4.583 4.340 0.000 0.000 0.223 39 L C 0.618 177.575 176.870 0.146 0.000 1.113 39 L CA 0.057 54.968 54.840 0.118 0.000 0.861 39 L CB 0.100 42.222 42.059 0.107 0.000 1.012 39 L HN 0.658 nan 8.230 nan 0.000 0.461 40 H N -0.991 118.093 119.070 0.024 0.000 3.094 40 H HA 0.132 4.688 4.556 0.000 0.000 0.346 40 H C 0.203 175.554 175.328 0.038 0.000 1.238 40 H CA -0.585 55.480 56.048 0.028 0.000 1.209 40 H CB 1.736 31.513 29.762 0.025 0.000 1.911 40 H HN -0.166 nan 8.280 nan 0.000 0.540 41 R N 1.085 121.308 120.500 -0.461 0.000 2.119 41 R HA -0.146 4.194 4.340 0.000 0.000 0.246 41 R C -0.156 176.121 176.300 -0.039 0.000 1.146 41 R CA 2.351 58.306 56.100 -0.242 0.000 0.962 41 R CB 0.033 30.141 30.300 -0.319 0.000 0.863 41 R HN 0.490 nan 8.270 nan 0.000 0.442 42 D N -0.095 120.388 120.400 0.137 0.000 2.358 42 D HA 0.150 4.790 4.640 0.000 0.000 0.224 42 D C -0.256 176.153 176.300 0.180 0.000 1.123 42 D CA 0.225 54.345 54.000 0.200 0.000 0.833 42 D CB 0.287 41.245 40.800 0.264 0.000 0.946 42 D HN 0.201 nan 8.370 nan 0.000 0.505 43 L N 1.037 122.359 121.223 0.166 0.000 2.342 43 L HA 0.413 4.753 4.340 0.000 0.000 0.271 43 L C -2.257 174.655 176.870 0.070 0.000 1.008 43 L CA -2.082 52.823 54.840 0.108 0.000 0.818 43 L CB 2.190 44.316 42.059 0.112 0.000 1.296 43 L HN -0.297 nan 8.230 nan 0.000 0.427 44 P HA 0.167 nan 4.420 nan 0.000 0.270 44 P C -2.580 174.738 177.300 0.029 0.000 1.223 44 P CA -1.257 61.862 63.100 0.030 0.000 0.785 44 P CB -0.364 31.348 31.700 0.020 0.000 0.923 45 P HA 0.060 nan 4.420 nan 0.000 0.265 45 P C -0.457 176.840 177.300 -0.006 0.000 1.193 45 P CA 0.561 63.667 63.100 0.010 0.000 0.765 45 P CB 0.013 31.702 31.700 -0.018 0.000 0.823 46 T N 3.945 118.503 114.554 0.005 0.000 2.799 46 T HA 0.229 4.579 4.350 0.000 0.000 0.286 46 T C 0.260 174.912 174.700 -0.081 0.000 0.973 46 T CA -0.617 61.467 62.100 -0.027 0.000 1.035 46 T CB 0.502 69.369 68.868 -0.003 0.000 0.932 46 T HN 0.262 nan 8.240 nan 0.000 0.469 47 R N 3.819 124.219 120.500 -0.167 0.000 2.401 47 R HA 0.371 4.711 4.340 0.000 0.000 0.299 47 R C -1.114 174.934 176.300 -0.420 0.000 1.064 47 R CA 0.153 56.073 56.100 -0.300 0.000 1.000 47 R CB -0.128 29.914 30.300 -0.430 0.000 0.973 47 R HN 0.605 nan 8.270 nan 0.000 0.438 48 L N 3.744 124.798 121.223 -0.281 0.000 2.403 48 L HA 0.506 4.846 4.340 0.000 0.000 0.253 48 L C -1.232 175.706 176.870 0.114 0.000 1.045 48 L CA -1.075 53.668 54.840 -0.162 0.000 0.845 48 L CB 1.880 43.891 42.059 -0.079 0.000 1.447 48 L HN 0.498 nan 8.230 nan 0.000 0.411 49 W N 0.790 122.027 121.300 -0.106 0.000 2.417 49 W HA 0.716 5.376 4.660 -0.000 0.000 0.315 49 W C 0.155 176.606 176.519 -0.114 0.000 1.045 49 W CA -1.317 55.974 57.345 -0.091 0.000 1.221 49 W CB 1.607 31.026 29.460 -0.068 0.000 1.309 49 W HN 0.409 nan 8.180 nan 0.000 0.453 50 G N 2.372 111.240 108.800 0.114 0.000 2.591 50 G HA2 0.502 4.462 3.960 0.000 0.000 0.306 50 G HA3 0.502 4.462 3.960 0.000 0.000 0.306 50 G C -1.920 173.025 174.900 0.075 0.000 1.334 50 G CA -0.748 44.413 45.100 0.101 0.000 0.981 50 G HN 0.134 nan 8.290 nan 0.000 0.491 51 Y N 1.560 122.025 120.300 0.275 0.000 2.650 51 Y HA 0.034 4.584 4.550 0.000 0.000 0.331 51 Y C 1.319 177.370 175.900 0.252 0.000 1.165 51 Y CA 0.082 58.371 58.100 0.315 0.000 1.473 51 Y CB 0.409 39.163 38.460 0.489 0.000 1.224 51 Y HN 0.603 nan 8.280 nan 0.000 0.533 52 N N 2.015 120.929 118.700 0.357 0.000 2.696 52 N HA -0.203 4.537 4.740 0.000 0.000 0.249 52 N C 0.990 176.620 175.510 0.201 0.000 1.090 52 N CA 1.425 54.614 53.050 0.231 0.000 0.716 52 N CB -1.195 37.414 38.487 0.204 0.000 1.020 52 N HN 1.123 nan 8.380 nan 0.000 0.548 53 G N -1.609 107.309 108.800 0.197 0.000 2.198 53 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 53 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 53 G C -0.100 174.993 174.900 0.323 0.000 1.025 53 G CA 0.713 45.941 45.100 0.213 0.000 0.769 53 G HN 0.475 nan 8.290 nan 0.000 0.507 54 L N -1.162 120.214 121.223 0.255 0.000 2.354 54 L HA 0.828 5.168 4.340 0.000 0.000 0.269 54 L C -0.503 176.472 176.870 0.174 0.000 1.005 54 L CA -1.345 53.579 54.840 0.141 0.000 0.819 54 L CB 1.987 44.120 42.059 0.124 0.000 1.311 54 L HN 0.083 nan 8.230 nan 0.000 0.423 55 F N 4.306 124.157 119.950 -0.166 0.000 2.553 55 F HA 0.640 5.168 4.527 0.000 0.000 0.335 55 F C -2.525 173.207 175.800 -0.113 0.000 1.148 55 F CA -2.359 55.587 58.000 -0.089 0.000 0.963 55 F CB 1.254 40.211 39.000 -0.072 0.000 1.217 55 F HN 0.171 nan 8.300 nan 0.000 0.441 56 P HA 0.302 nan 4.420 nan 0.000 0.274 56 P C 0.102 177.451 177.300 0.082 0.000 1.260 56 P CA -0.225 62.786 63.100 -0.149 0.000 0.793 56 P CB 0.521 32.112 31.700 -0.181 0.000 1.048 57 G N 0.358 109.302 108.800 0.239 0.000 2.684 57 G HA2 0.320 4.280 3.960 0.000 0.000 0.255 57 G HA3 0.320 4.280 3.960 0.000 0.000 0.255 57 G C -2.359 172.710 174.900 0.281 0.000 1.219 57 G CA -0.888 44.443 45.100 0.383 0.000 0.901 57 G HN 0.376 nan 8.290 nan 0.000 0.548 58 P HA 0.125 nan 4.420 nan 0.000 0.268 58 P C 0.098 177.539 177.300 0.237 0.000 1.205 58 P CA 0.021 63.244 63.100 0.205 0.000 0.771 58 P CB 0.457 32.253 31.700 0.159 0.000 0.858 59 T N 3.732 118.371 114.554 0.141 0.000 2.870 59 T HA 0.280 4.630 4.350 0.000 0.000 0.300 59 T C 0.599 175.326 174.700 0.045 0.000 0.989 59 T CA 0.172 62.349 62.100 0.128 0.000 1.139 59 T CB -0.285 68.631 68.868 0.079 0.000 0.920 59 T HN 0.199 nan 8.240 nan 0.000 0.537 60 I N 3.468 124.038 120.570 -0.001 0.000 2.377 60 I HA 0.334 4.504 4.170 0.000 0.000 0.293 60 I C 0.451 176.369 176.117 -0.333 0.000 0.987 60 I CA -0.543 60.594 61.300 -0.272 0.000 1.185 60 I CB 1.367 39.092 38.000 -0.458 0.000 1.341 60 I HN 0.530 nan 8.210 nan 0.000 0.455 61 E N 5.936 126.001 120.200 -0.224 0.000 2.176 61 E HA 0.567 4.917 4.350 0.000 0.000 0.267 61 E C -1.111 175.442 176.600 -0.079 0.000 0.893 61 E CA -0.638 55.701 56.400 -0.103 0.000 0.761 61 E CB 2.822 32.591 29.700 0.116 0.000 1.133 61 E HN 0.453 nan 8.360 nan 0.000 0.409 62 V N -0.283 119.571 119.914 -0.100 0.000 3.102 62 V HA 0.590 4.710 4.120 0.000 0.000 0.312 62 V C -0.773 175.380 176.094 0.098 0.000 1.135 62 V CA -1.112 61.183 62.300 -0.007 0.000 1.022 62 V CB 1.977 33.754 31.823 -0.077 0.000 1.056 62 V HN 0.485 nan 8.190 nan 0.000 0.436 63 K N 1.147 121.609 120.400 0.104 0.000 2.098 63 K HA 0.521 4.841 4.320 0.000 0.000 0.261 63 K C -0.035 176.618 176.600 0.088 0.000 0.987 63 K CA -0.776 55.575 56.287 0.107 0.000 0.916 63 K CB 1.319 33.868 32.500 0.082 0.000 1.039 63 K HN 0.805 nan 8.250 nan 0.000 0.455 64 R N 1.985 122.531 120.500 0.076 0.000 2.538 64 R HA -0.141 4.199 4.340 0.000 0.000 0.282 64 R C -0.332 176.002 176.300 0.057 0.000 1.009 64 R CA 0.647 56.780 56.100 0.057 0.000 1.063 64 R CB 0.001 30.323 30.300 0.038 0.000 0.945 64 R HN 0.729 nan 8.270 nan 0.000 0.414 65 N N 0.617 119.351 118.700 0.057 0.000 2.863 65 N HA -0.236 4.504 4.740 0.000 0.000 0.245 65 N C -0.756 174.799 175.510 0.076 0.000 1.001 65 N CA 1.511 54.596 53.050 0.058 0.000 0.901 65 N CB -0.984 37.530 38.487 0.044 0.000 1.124 65 N HN 0.803 nan 8.380 nan 0.000 0.582 66 E N 1.070 121.325 120.200 0.091 0.000 2.384 66 E HA 0.077 4.427 4.350 0.000 0.000 0.266 66 E C 0.070 176.750 176.600 0.133 0.000 1.012 66 E CA -0.278 56.187 56.400 0.108 0.000 0.901 66 E CB 0.346 30.114 29.700 0.115 0.000 0.967 66 E HN 0.145 nan 8.360 nan 0.000 0.435 67 N N 4.165 122.955 118.700 0.150 0.000 2.555 67 N HA 0.122 4.862 4.740 0.000 0.000 0.244 67 N C -1.635 174.014 175.510 0.232 0.000 1.114 67 N CA -0.259 52.907 53.050 0.192 0.000 0.963 67 N CB 0.579 39.202 38.487 0.227 0.000 1.276 67 N HN 0.125 nan 8.380 nan 0.000 0.510 68 V N 3.883 123.912 119.914 0.192 0.000 2.483 68 V HA 0.404 4.524 4.120 0.000 0.000 0.295 68 V C -0.690 175.473 176.094 0.115 0.000 1.035 68 V CA -0.576 61.885 62.300 0.268 0.000 0.896 68 V CB 0.735 32.788 31.823 0.384 0.000 0.986 68 V HN 0.405 nan 8.190 nan 0.000 0.447 69 Y N 2.374 122.850 120.300 0.292 0.000 2.409 69 Y HA 0.695 5.245 4.550 0.000 0.000 0.343 69 Y C -0.165 175.808 175.900 0.122 0.000 0.973 69 Y CA -0.858 57.371 58.100 0.215 0.000 1.064 69 Y CB 2.304 40.908 38.460 0.239 0.000 1.207 69 Y HN 0.334 nan 8.280 nan 0.000 0.452 70 V N 3.447 123.415 119.914 0.090 0.000 2.483 70 V HA 0.320 4.440 4.120 0.000 0.000 0.297 70 V C -0.519 175.341 176.094 -0.391 0.000 1.027 70 V CA -1.465 60.639 62.300 -0.327 0.000 0.855 70 V CB 1.671 33.010 31.823 -0.808 0.000 0.995 70 V HN 0.620 nan 8.190 nan 0.000 0.424 71 K N 4.710 124.918 120.400 -0.320 0.000 2.250 71 K HA 0.261 4.581 4.320 0.000 0.000 0.285 71 K C -1.184 175.339 176.600 -0.128 0.000 1.097 71 K CA -0.424 55.801 56.287 -0.103 0.000 0.913 71 K CB 0.373 32.920 32.500 0.079 0.000 1.179 71 K HN 0.653 nan 8.250 nan 0.000 0.462 72 W N 6.009 127.343 121.300 0.056 0.000 2.335 72 W HA 0.316 4.976 4.660 0.000 0.000 0.306 72 W C -0.054 176.571 176.519 0.177 0.000 1.216 72 W CA -0.809 56.607 57.345 0.117 0.000 1.237 72 W CB 0.661 30.191 29.460 0.116 0.000 1.243 72 W HN 0.226 nan 8.180 nan 0.000 0.493 73 M N 3.323 123.148 119.600 0.376 0.000 2.393 73 M HA 0.220 4.700 4.480 0.000 0.000 0.316 73 M C -0.233 176.179 176.300 0.186 0.000 1.087 73 M CA -0.878 54.492 55.300 0.117 0.000 0.937 73 M CB 1.733 34.368 32.600 0.058 0.000 1.668 73 M HN 0.294 nan 8.290 nan 0.000 0.438 74 N N 2.129 120.886 118.700 0.095 0.000 2.420 74 N HA 0.172 4.912 4.740 0.000 0.000 0.249 74 N C -1.063 174.402 175.510 -0.076 0.000 1.033 74 N CA 0.161 53.232 53.050 0.036 0.000 0.944 74 N CB 0.494 39.023 38.487 0.071 0.000 1.113 74 N HN 0.627 nan 8.380 nan 0.000 0.502 75 N N 3.771 122.417 118.700 -0.089 0.000 2.416 75 N HA 0.276 5.016 4.740 0.000 0.000 0.267 75 N C -0.811 174.598 175.510 -0.169 0.000 1.294 75 N CA -0.231 52.760 53.050 -0.099 0.000 0.891 75 N CB 0.067 38.525 38.487 -0.049 0.000 1.238 75 N HN 0.491 nan 8.380 nan 0.000 0.508 76 L N 0.573 121.630 121.223 -0.278 0.000 2.456 76 L HA 0.522 4.863 4.340 0.000 0.000 0.257 76 L C -1.693 175.009 176.870 -0.281 0.000 1.162 76 L CA -1.883 52.679 54.840 -0.463 0.000 0.808 76 L CB 0.364 41.888 42.059 -0.892 0.000 1.136 76 L HN 0.059 nan 8.230 nan 0.000 0.466 77 P HA 0.014 nan 4.420 nan 0.000 0.269 77 P C 0.018 177.304 177.300 -0.023 0.000 1.217 77 P CA 0.079 63.150 63.100 -0.048 0.000 0.783 77 P CB 0.508 32.249 31.700 0.069 0.000 0.898 78 S N -1.253 114.458 115.700 0.018 0.000 2.522 78 S HA 0.000 4.470 4.470 0.000 0.000 0.227 78 S C 0.808 175.459 174.600 0.085 0.000 0.986 78 S CA 0.878 59.098 58.200 0.034 0.000 0.929 78 S CB -0.650 62.567 63.200 0.028 0.000 0.769 78 S HN 0.710 nan 8.310 nan 0.000 0.529 79 T N -0.620 114.014 114.554 0.134 0.000 2.887 79 T HA 0.437 4.787 4.350 0.000 0.000 0.288 79 T C -0.619 174.279 174.700 0.330 0.000 1.021 79 T CA -0.795 61.417 62.100 0.187 0.000 1.000 79 T CB 1.608 70.558 68.868 0.138 0.000 1.034 79 T HN 0.129 nan 8.240 nan 0.000 0.467 80 H N 1.240 120.438 119.070 0.212 0.000 2.597 80 H HA 0.300 4.856 4.556 0.000 0.000 0.370 80 H C 0.276 175.653 175.328 0.081 0.000 1.281 80 H CA -0.140 56.007 56.048 0.165 0.000 1.422 80 H CB 0.848 30.557 29.762 -0.089 0.000 1.524 80 H HN 0.814 nan 8.280 nan 0.000 0.607 81 F N 0.194 120.000 119.950 -0.239 0.000 2.706 81 F HA 0.383 4.910 4.527 0.000 0.000 0.308 81 F C -0.599 175.125 175.800 -0.127 0.000 1.095 81 F CA -0.452 57.444 58.000 -0.173 0.000 1.244 81 F CB 0.073 38.918 39.000 -0.258 0.000 1.063 81 F HN 0.048 nan 8.300 nan 0.000 0.582 82 L N 1.747 122.677 121.223 -0.489 0.000 2.332 82 L HA 0.549 4.889 4.340 0.000 0.000 0.269 82 L C -2.354 174.318 176.870 -0.331 0.000 1.016 82 L CA -2.290 52.265 54.840 -0.475 0.000 0.809 82 L CB 1.159 42.786 42.059 -0.720 0.000 1.280 82 L HN -0.262 nan 8.230 nan 0.000 0.447 83 P HA 0.246 nan 4.420 nan 0.000 0.276 83 P C -0.733 176.375 177.300 -0.320 0.000 1.264 83 P CA 0.126 63.084 63.100 -0.237 0.000 0.769 83 P CB 0.249 31.845 31.700 -0.174 0.000 0.840 84 I N 3.118 123.480 120.570 -0.347 0.000 2.325 84 I HA 0.139 4.309 4.170 0.000 0.000 0.291 84 I C 0.712 176.543 176.117 -0.476 0.000 1.019 84 I CA -0.364 60.640 61.300 -0.492 0.000 1.302 84 I CB 0.712 38.345 38.000 -0.612 0.000 1.401 84 I HN 0.221 nan 8.210 nan 0.000 0.485 85 D N 6.274 126.425 120.400 -0.415 0.000 2.365 85 D HA 0.071 4.711 4.640 0.000 0.000 0.237 85 D C 0.914 176.999 176.300 -0.359 0.000 1.190 85 D CA 0.020 53.825 54.000 -0.324 0.000 0.867 85 D CB 0.566 41.194 40.800 -0.286 0.000 1.050 85 D HN 0.455 nan 8.370 nan 0.000 0.491 86 H N 1.984 120.966 119.070 -0.147 0.000 2.547 86 H HA -0.011 4.546 4.556 0.000 0.000 0.266 86 H C 1.412 176.694 175.328 -0.076 0.000 0.988 86 H CA 0.885 56.873 56.048 -0.100 0.000 1.147 86 H CB 0.295 30.011 29.762 -0.078 0.000 1.365 86 H HN 0.445 nan 8.280 nan 0.000 0.589 87 T N -1.415 113.121 114.554 -0.030 0.000 3.081 87 T HA 0.035 4.385 4.350 0.000 0.000 0.250 87 T C 1.835 176.521 174.700 -0.024 0.000 1.100 87 T CA -0.092 62.004 62.100 -0.006 0.000 1.038 87 T CB -0.511 68.332 68.868 -0.041 0.000 0.962 87 T HN 0.453 nan 8.240 nan 0.000 0.516 88 I N -1.868 118.622 120.570 -0.134 0.000 3.419 88 I HA 0.341 4.511 4.170 0.000 0.000 0.286 88 I C 1.106 177.299 176.117 0.127 0.000 1.268 88 I CA -0.109 61.089 61.300 -0.170 0.000 1.414 88 I CB -0.275 37.437 38.000 -0.479 0.000 1.074 88 I HN 0.257 nan 8.210 nan 0.000 0.457 97 E N 2.363 122.615 120.200 0.087 0.000 2.313 97 E HA 0.325 4.675 4.350 0.000 0.000 0.272 97 E C -2.116 174.484 176.600 -0.000 0.000 1.038 97 E CA -1.740 54.706 56.400 0.077 0.000 0.863 97 E CB 0.953 30.683 29.700 0.050 0.000 1.060 97 E HN 0.230 nan 8.360 nan 0.000 0.402 98 P HA -0.040 nan 4.420 nan 0.000 0.272 98 P C 0.107 177.334 177.300 -0.122 0.000 1.223 98 P CA 0.201 63.272 63.100 -0.050 0.000 0.784 98 P CB 0.974 32.664 31.700 -0.018 0.000 0.923 99 E N 1.188 121.357 120.200 -0.051 0.000 2.072 99 E HA -0.048 4.302 4.350 0.000 0.000 0.191 99 E C -0.095 176.459 176.600 -0.076 0.000 0.985 99 E CA 0.774 57.147 56.400 -0.045 0.000 0.801 99 E CB 0.118 29.839 29.700 0.035 0.000 0.750 99 E HN 0.171 nan 8.360 nan 0.000 0.452 100 V N 2.749 122.647 119.914 -0.027 0.000 2.320 100 V HA 0.223 4.343 4.120 0.000 0.000 0.265 100 V C -0.539 175.487 176.094 -0.112 0.000 1.048 100 V CA -0.194 62.115 62.300 0.016 0.000 0.865 100 V CB 0.937 32.808 31.823 0.081 0.000 1.043 100 V HN 0.106 nan 8.190 nan 0.000 0.474 101 K N 3.321 123.600 120.400 -0.202 0.000 2.221 101 K HA 0.773 5.093 4.320 0.000 0.000 0.258 101 K C -0.167 176.326 176.600 -0.178 0.000 0.944 101 K CA -0.581 55.539 56.287 -0.278 0.000 0.823 101 K CB 2.280 34.348 32.500 -0.721 0.000 1.113 101 K HN 0.746 nan 8.250 nan 0.000 0.431 102 T N -1.791 112.619 114.554 -0.241 0.000 2.903 102 T HA 0.674 5.024 4.350 0.000 0.000 0.299 102 T C -1.090 173.275 174.700 -0.558 0.000 1.093 102 T CA -0.897 61.005 62.100 -0.330 0.000 1.002 102 T CB 1.715 70.363 68.868 -0.366 0.000 1.127 102 T HN 0.337 nan 8.240 nan 0.000 0.488 103 V N 1.499 121.278 119.914 -0.226 0.000 2.924 103 V HA 0.573 4.693 4.120 0.000 0.000 0.300 103 V C -1.469 174.657 176.094 0.053 0.000 1.227 103 V CA -0.704 61.574 62.300 -0.036 0.000 0.954 103 V CB 2.270 34.213 31.823 0.200 0.000 1.055 103 V HN 1.048 nan 8.190 nan 0.000 0.429 104 V N 5.702 125.602 119.914 -0.023 0.000 2.370 104 V HA 0.466 4.586 4.120 0.000 0.000 0.279 104 V C -0.375 175.682 176.094 -0.062 0.000 1.029 104 V CA -0.502 61.623 62.300 -0.293 0.000 0.870 104 V CB 1.240 32.315 31.823 -1.246 0.000 0.984 104 V HN 0.962 nan 8.190 nan 0.000 0.451 105 H N 4.858 123.819 119.070 -0.182 0.000 2.476 105 H HA 0.541 5.098 4.556 0.000 0.000 0.328 105 H C -0.785 174.380 175.328 -0.272 0.000 1.073 105 H CA -0.964 55.016 56.048 -0.112 0.000 1.229 105 H CB 1.565 31.305 29.762 -0.037 0.000 1.432 105 H HN 0.557 nan 8.280 nan 0.000 0.477 106 L N 6.535 127.433 121.223 -0.543 0.000 2.334 106 L HA 0.202 4.542 4.340 0.000 0.000 0.286 106 L C -0.508 175.776 176.870 -0.976 0.000 1.108 106 L CA -0.180 54.245 54.840 -0.691 0.000 0.875 106 L CB -0.647 40.958 42.059 -0.756 0.000 1.246 106 L HN 0.819 nan 8.230 nan 0.000 0.439 107 H N 4.828 123.260 119.070 -1.063 0.000 2.975 107 H HA 0.421 4.977 4.556 0.000 0.000 0.303 107 H C 1.262 176.426 175.328 -0.273 0.000 1.023 107 H CA 1.018 56.650 56.048 -0.694 0.000 1.473 107 H CB 0.528 29.905 29.762 -0.642 0.000 1.498 107 H HN 0.930 nan 8.280 nan 0.000 0.549 108 G N 2.977 111.793 108.800 0.026 0.000 2.194 108 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 108 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 108 G C 0.620 175.496 174.900 -0.040 0.000 0.987 108 G CA -0.054 45.098 45.100 0.087 0.000 0.635 108 G HN 1.010 nan 8.290 nan 0.000 0.520 109 G N -0.202 108.519 108.800 -0.131 0.000 2.406 109 G HA2 0.526 4.486 3.960 0.000 0.000 0.251 109 G HA3 0.526 4.486 3.960 0.000 0.000 0.251 109 G C 0.238 175.147 174.900 0.015 0.000 1.271 109 G CA 0.316 45.345 45.100 -0.119 0.000 0.859 109 G HN 0.949 nan 8.290 nan 0.000 0.540 110 V N 3.286 123.219 119.914 0.031 0.000 2.313 110 V HA 0.283 4.403 4.120 0.000 0.000 0.252 110 V C 0.334 176.601 176.094 0.288 0.000 1.112 110 V CA -0.007 62.343 62.300 0.083 0.000 0.984 110 V CB -0.120 31.684 31.823 -0.032 0.000 1.157 110 V HN 0.733 nan 8.190 nan 0.000 0.493 111 T N 6.806 121.579 114.554 0.364 0.000 2.881 111 T HA 0.433 4.783 4.350 0.000 0.000 0.290 111 T C -2.725 172.096 174.700 0.203 0.000 1.000 111 T CA -1.404 60.867 62.100 0.285 0.000 0.978 111 T CB 2.274 71.319 68.868 0.295 0.000 0.997 111 T HN 0.225 nan 8.240 nan 0.000 0.443 112 P HA 0.042 nan 4.420 nan 0.000 0.266 112 P C 0.674 177.872 177.300 -0.170 0.000 1.193 112 P CA -0.058 62.812 63.100 -0.384 0.000 0.770 112 P CB 0.571 31.985 31.700 -0.476 0.000 0.836 113 D N 2.210 122.473 120.400 -0.229 0.000 2.149 113 D HA -0.226 4.414 4.640 0.000 0.000 0.198 113 D C 0.809 176.896 176.300 -0.355 0.000 0.990 113 D CA 1.578 55.278 54.000 -0.501 0.000 0.839 113 D CB -0.866 39.455 40.800 -0.798 0.000 0.948 113 D HN 0.425 nan 8.370 nan 0.000 0.460 114 D N -0.187 120.027 120.400 -0.310 0.000 2.363 114 D HA -0.018 4.622 4.640 0.000 0.000 0.226 114 D C 0.810 176.786 176.300 -0.540 0.000 1.020 114 D CA 0.186 53.998 54.000 -0.312 0.000 0.892 114 D CB -0.165 40.491 40.800 -0.241 0.000 0.900 114 D HN 0.134 nan 8.370 nan 0.000 0.531 115 S N -0.174 115.142 115.700 -0.639 0.000 2.578 115 S HA 0.027 4.497 4.470 0.000 0.000 0.231 115 S C 0.791 175.003 174.600 -0.646 0.000 0.994 115 S CA -0.320 57.167 58.200 -1.188 0.000 0.956 115 S CB 0.452 63.210 63.200 -0.738 0.000 0.870 115 S HN 0.147 nan 8.310 nan 0.000 0.494 116 D N 1.655 121.938 120.400 -0.195 0.000 2.348 116 D HA 0.163 4.803 4.640 0.000 0.000 0.211 116 D C 1.151 177.681 176.300 0.384 0.000 0.998 116 D CA 0.809 54.945 54.000 0.227 0.000 0.873 116 D CB 0.008 40.997 40.800 0.316 0.000 0.925 116 D HN 0.383 nan 8.370 nan 0.000 0.524 117 G N 0.520 109.518 108.800 0.329 0.000 2.341 117 G HA2 -0.315 3.646 3.960 0.000 0.000 0.278 117 G HA3 -0.315 3.646 3.960 0.000 0.000 0.278 117 G C -0.177 174.825 174.900 0.170 0.000 1.111 117 G CA -0.043 45.307 45.100 0.417 0.000 0.982 117 G HN 0.378 nan 8.290 nan 0.000 0.502 118 Y N 0.482 120.790 120.300 0.013 0.000 2.712 118 Y HA 0.283 4.833 4.550 0.000 0.000 0.333 118 Y C -0.505 175.363 175.900 -0.054 0.000 1.225 118 Y CA -0.369 57.669 58.100 -0.104 0.000 1.499 118 Y CB 0.854 39.266 38.460 -0.080 0.000 1.288 118 Y HN 0.152 nan 8.280 nan 0.000 0.575 119 P HA -0.166 nan 4.420 nan 0.000 0.218 119 P C 0.118 177.439 177.300 0.036 0.000 1.148 119 P CA 1.868 64.770 63.100 -0.330 0.000 0.822 119 P CB 0.252 31.535 31.700 -0.696 0.000 0.784 120 E N -1.297 118.965 120.200 0.104 0.000 2.444 120 E HA 0.241 4.591 4.350 0.000 0.000 0.191 120 E C 0.898 177.679 176.600 0.302 0.000 1.041 120 E CA -0.211 56.422 56.400 0.388 0.000 0.883 120 E CB 0.022 30.060 29.700 0.564 0.000 1.024 120 E HN 0.114 nan 8.360 nan 0.000 0.470 121 A N 1.445 124.480 122.820 0.358 0.000 2.462 121 A HA 0.071 4.391 4.320 0.000 0.000 0.261 121 A C 0.484 178.329 177.584 0.435 0.000 1.323 121 A CA -0.742 51.511 52.037 0.361 0.000 0.913 121 A CB -0.480 18.760 19.000 0.400 0.000 1.028 121 A HN 0.367 nan 8.150 nan 0.000 0.511 122 W N -0.496 121.031 121.300 0.377 0.000 2.089 122 W HA 0.453 5.113 4.660 -0.000 0.000 0.355 122 W C -0.719 176.037 176.519 0.395 0.000 1.305 122 W CA -0.300 57.172 57.345 0.212 0.000 1.281 122 W CB -0.435 29.038 29.460 0.021 0.000 1.183 122 W HN 0.300 nan 8.180 nan 0.000 0.604 123 F N -0.125 120.247 119.950 0.703 0.000 2.619 123 F HA 0.569 5.096 4.527 -0.000 0.000 0.308 123 F C -0.162 175.873 175.800 0.392 0.000 1.097 123 F CA -1.402 56.911 58.000 0.521 0.000 0.953 123 F CB 0.665 39.965 39.000 0.500 0.000 1.287 123 F HN 0.416 nan 8.300 nan 0.000 0.446 124 S N 0.482 116.452 115.700 0.451 0.000 2.694 124 S HA 0.402 4.872 4.470 0.000 0.000 0.278 124 S C -0.267 174.420 174.600 0.145 0.000 1.152 124 S CA -0.986 57.336 58.200 0.203 0.000 1.010 124 S CB 0.896 64.200 63.200 0.174 0.000 1.104 124 S HN 0.950 nan 8.310 nan 0.000 0.547 125 K N 0.532 120.955 120.400 0.037 0.000 2.530 125 K HA -0.067 4.253 4.320 0.000 0.000 0.280 125 K C -0.590 175.993 176.600 -0.028 0.000 1.004 125 K CA 0.941 57.215 56.287 -0.022 0.000 1.071 125 K CB -0.524 31.956 32.500 -0.034 0.000 0.876 125 K HN 0.598 nan 8.250 nan 0.000 0.487 126 D N 3.845 124.168 120.400 -0.128 0.000 2.911 126 D HA -0.246 4.394 4.640 0.000 0.000 0.227 126 D C -0.345 175.960 176.300 0.009 0.000 1.164 126 D CA 1.457 55.391 54.000 -0.109 0.000 0.782 126 D CB -1.385 39.425 40.800 0.017 0.000 1.094 126 D HN 0.702 nan 8.370 nan 0.000 0.425 127 F N -1.733 118.288 119.950 0.118 0.000 3.084 127 F HA -0.285 4.242 4.527 -0.000 0.000 0.286 127 F C 1.691 177.489 175.800 -0.003 0.000 0.855 127 F CA 1.123 59.146 58.000 0.039 0.000 1.091 127 F CB -2.247 36.702 39.000 -0.084 0.000 1.177 127 F HN 0.276 nan 8.300 nan 0.000 0.542 128 E N 0.193 120.487 120.200 0.157 0.000 2.077 128 E HA -0.169 4.181 4.350 0.000 0.000 0.193 128 E C 0.749 177.409 176.600 0.100 0.000 0.989 128 E CA 1.547 58.013 56.400 0.109 0.000 0.800 128 E CB 0.184 29.936 29.700 0.088 0.000 0.746 128 E HN 0.666 nan 8.360 nan 0.000 0.452 129 Q N -0.015 119.879 119.800 0.156 0.000 2.377 129 Q HA 0.336 4.676 4.340 0.000 0.000 0.271 129 Q C -1.120 174.983 176.000 0.171 0.000 1.077 129 Q CA -0.591 55.318 55.803 0.176 0.000 0.820 129 Q CB 2.316 31.229 28.738 0.293 0.000 1.347 129 Q HN 0.121 nan 8.270 nan 0.000 0.444 130 T N -2.229 112.249 114.554 -0.127 0.000 2.903 130 T HA 0.695 5.045 4.350 0.000 0.000 0.299 130 T C 0.200 174.335 174.700 -0.941 0.000 1.093 130 T CA -0.824 60.971 62.100 -0.509 0.000 1.002 130 T CB 1.527 69.891 68.868 -0.840 0.000 1.127 130 T HN 0.634 nan 8.240 nan 0.000 0.488 131 G N 1.369 109.236 108.800 -1.554 0.000 2.634 131 G HA2 0.469 4.429 3.960 0.000 0.000 0.255 131 G HA3 0.469 4.429 3.960 0.000 0.000 0.255 131 G C -1.266 173.418 174.900 -0.360 0.000 1.205 131 G CA -1.530 42.751 45.100 -1.366 0.000 0.884 131 G HN 0.583 nan 8.290 nan 0.000 0.549 132 P HA -0.085 nan 4.420 nan 0.000 0.222 132 P C 0.341 177.581 177.300 -0.099 0.000 1.147 132 P CA 1.196 64.270 63.100 -0.043 0.000 0.790 132 P CB 0.112 31.834 31.700 0.037 0.000 0.780 133 Y N -2.320 118.014 120.300 0.057 0.000 2.485 133 Y HA 0.250 4.800 4.550 0.000 0.000 0.260 133 Y C 0.957 176.904 175.900 0.078 0.000 1.173 133 Y CA -0.896 57.234 58.100 0.050 0.000 1.252 133 Y CB -0.502 38.004 38.460 0.077 0.000 1.123 133 Y HN -0.187 nan 8.280 nan 0.000 0.524 134 F N 1.980 121.964 119.950 0.058 0.000 2.538 134 F HA 0.141 4.668 4.527 0.000 0.000 0.371 134 F C 0.905 176.719 175.800 0.023 0.000 1.087 134 F CA 0.251 58.293 58.000 0.071 0.000 1.250 134 F CB 0.723 39.737 39.000 0.023 0.000 1.110 134 F HN -0.070 nan 8.300 nan 0.000 0.570 135 K N 4.926 125.127 120.400 -0.331 0.000 2.474 135 K HA 0.156 4.477 4.320 0.000 0.000 0.202 135 K C -0.425 175.962 176.600 -0.355 0.000 1.248 135 K CA -0.094 56.071 56.287 -0.203 0.000 0.946 135 K CB 0.898 33.307 32.500 -0.152 0.000 1.102 135 K HN 0.656 nan 8.250 nan 0.000 0.541 136 R N 0.100 120.149 120.500 -0.752 0.000 2.668 136 R HA 0.342 4.682 4.340 0.000 0.000 0.272 136 R C -0.225 175.762 176.300 -0.522 0.000 1.019 136 R CA -0.687 55.151 56.100 -0.437 0.000 0.894 136 R CB 1.257 31.452 30.300 -0.176 0.000 1.228 136 R HN -0.174 nan 8.270 nan 0.000 0.460 137 E N 0.719 120.714 120.200 -0.341 0.000 2.122 137 E HA 0.018 4.368 4.350 0.000 0.000 0.190 137 E C -0.009 176.519 176.600 -0.120 0.000 0.977 137 E CA 0.831 56.950 56.400 -0.468 0.000 0.820 137 E CB 0.411 29.680 29.700 -0.717 0.000 0.770 137 E HN 0.275 nan 8.360 nan 0.000 0.462 138 V N 2.562 122.490 119.914 0.023 0.000 2.333 138 V HA 0.127 4.247 4.120 0.000 0.000 0.274 138 V C -0.644 175.644 176.094 0.324 0.000 1.028 138 V CA -0.656 61.745 62.300 0.168 0.000 0.851 138 V CB 0.115 32.046 31.823 0.179 0.000 1.000 138 V HN 0.066 nan 8.190 nan 0.000 0.456 139 Y N 3.177 123.502 120.300 0.042 0.000 2.304 139 Y HA 0.432 4.982 4.550 0.000 0.000 0.327 139 Y C 0.393 176.119 175.900 -0.290 0.000 1.209 139 Y CA -0.655 57.380 58.100 -0.108 0.000 1.299 139 Y CB 0.659 39.099 38.460 -0.033 0.000 1.249 139 Y HN 0.649 nan 8.280 nan 0.000 0.519 140 H N 3.291 122.060 119.070 -0.502 0.000 2.551 140 H HA 0.351 4.907 4.556 0.000 0.000 0.321 140 H C -1.897 173.047 175.328 -0.640 0.000 1.028 140 H CA -1.226 54.393 56.048 -0.715 0.000 1.215 140 H CB 0.037 29.489 29.762 -0.517 0.000 1.414 140 H HN 0.407 nan 8.280 nan 0.000 0.480 141 Y N 6.838 127.003 120.300 -0.224 0.000 2.575 141 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 141 Y C -1.815 173.940 175.900 -0.242 0.000 0.979 141 Y CA -2.998 54.998 58.100 -0.175 0.000 1.286 141 Y CB 1.462 39.941 38.460 0.032 0.000 1.093 141 Y HN 0.606 nan 8.280 nan 0.000 0.501 142 P HA -0.080 nan 4.420 nan 0.000 0.229 142 P C -0.300 177.022 177.300 0.036 0.000 1.160 142 P CA 0.830 63.846 63.100 -0.140 0.000 0.777 142 P CB 0.288 31.899 31.700 -0.147 0.000 0.814 143 N N -0.838 117.913 118.700 0.085 0.000 2.740 143 N HA -0.194 4.546 4.740 0.000 0.000 0.248 143 N C -0.580 174.960 175.510 0.050 0.000 1.062 143 N CA 0.732 53.839 53.050 0.096 0.000 0.704 143 N CB -1.986 36.586 38.487 0.142 0.000 0.968 143 N HN 0.477 nan 8.380 nan 0.000 0.547 144 Q N 0.693 120.509 119.800 0.026 0.000 3.006 144 Q HA 0.153 4.493 4.340 0.000 0.000 0.260 144 Q C 0.471 176.435 176.000 -0.060 0.000 1.356 144 Q CA 0.040 55.836 55.803 -0.012 0.000 1.070 144 Q CB 0.374 29.104 28.738 -0.013 0.000 1.507 144 Q HN 0.501 nan 8.270 nan 0.000 0.568 145 Q N -0.429 119.340 119.800 -0.053 0.000 2.702 145 Q HA 0.401 4.741 4.340 0.000 0.000 0.289 145 Q C -1.115 174.838 176.000 -0.078 0.000 0.923 145 Q CA -1.132 54.613 55.803 -0.096 0.000 0.787 145 Q CB 1.152 29.834 28.738 -0.093 0.000 1.476 145 Q HN 0.198 nan 8.270 nan 0.000 0.402 146 R N 0.348 120.776 120.500 -0.119 0.000 2.640 146 R HA 0.213 4.553 4.340 0.000 0.000 0.270 146 R C 0.603 176.874 176.300 -0.047 0.000 1.024 146 R CA 0.811 56.858 56.100 -0.088 0.000 1.085 146 R CB 0.112 30.333 30.300 -0.131 0.000 0.963 146 R HN 0.755 nan 8.270 nan 0.000 0.426 147 G N 0.834 109.621 108.800 -0.022 0.000 2.265 147 G HA2 0.323 4.283 3.960 0.000 0.000 0.240 147 G HA3 0.323 4.283 3.960 0.000 0.000 0.240 147 G C -0.523 174.362 174.900 -0.025 0.000 1.270 147 G CA 0.316 45.407 45.100 -0.016 0.000 0.901 147 G HN 0.700 nan 8.290 nan 0.000 0.507 148 A N 1.967 124.768 122.820 -0.031 0.000 2.566 148 A HA 0.603 4.923 4.320 0.000 0.000 0.290 148 A C -0.679 176.900 177.584 -0.009 0.000 1.071 148 A CA -0.843 51.183 52.037 -0.019 0.000 0.658 148 A CB 0.652 19.647 19.000 -0.007 0.000 1.285 148 A HN 0.764 nan 8.150 nan 0.000 0.427 149 I N 1.443 122.018 120.570 0.008 0.000 2.322 149 I HA 0.315 4.485 4.170 0.000 0.000 0.292 149 I C -0.680 175.499 176.117 0.103 0.000 1.060 149 I CA -0.144 61.181 61.300 0.040 0.000 1.309 149 I CB 0.256 38.268 38.000 0.019 0.000 1.415 149 I HN 0.409 nan 8.210 nan 0.000 0.492 150 L N 7.061 128.385 121.223 0.168 0.000 2.397 150 L HA 0.615 4.955 4.340 0.000 0.000 0.266 150 L C -0.483 176.600 176.870 0.356 0.000 1.040 150 L CA -0.400 54.572 54.840 0.219 0.000 0.800 150 L CB 0.974 43.086 42.059 0.089 0.000 1.324 150 L HN 0.577 nan 8.230 nan 0.000 0.469 151 W N 0.524 121.833 121.300 0.016 0.000 3.213 151 W HA 0.516 5.176 4.660 0.000 0.000 0.318 151 W C -2.088 174.466 176.519 0.059 0.000 1.248 151 W CA -1.470 55.894 57.345 0.031 0.000 1.187 151 W CB 0.351 29.781 29.460 -0.051 0.000 1.403 151 W HN 0.545 nan 8.180 nan 0.000 0.556 152 Y N 0.876 121.160 120.300 -0.027 0.000 2.429 152 Y HA 0.797 5.347 4.550 0.000 0.000 0.342 152 Y C -0.605 175.203 175.900 -0.152 0.000 1.004 152 Y CA -1.097 56.810 58.100 -0.322 0.000 1.075 152 Y CB 1.564 39.817 38.460 -0.346 0.000 1.214 152 Y HN 0.706 nan 8.280 nan 0.000 0.455 153 H N -1.140 117.823 119.070 -0.178 0.000 3.003 153 H HA 0.409 4.965 4.556 0.000 0.000 0.327 153 H C -2.014 173.364 175.328 0.083 0.000 1.353 153 H CA -1.268 54.774 56.048 -0.011 0.000 1.142 153 H CB 1.111 30.747 29.762 -0.211 0.000 1.864 153 H HN 0.729 nan 8.280 nan 0.000 0.529 154 D N -0.733 119.860 120.400 0.322 0.000 2.399 154 D HA 0.096 4.736 4.640 0.000 0.000 0.241 154 D C 0.046 176.467 176.300 0.203 0.000 1.133 154 D CA 0.218 54.344 54.000 0.209 0.000 0.890 154 D CB 0.502 41.397 40.800 0.159 0.000 1.201 154 D HN 0.678 nan 8.370 nan 0.000 0.432 155 H N 1.641 120.745 119.070 0.057 0.000 3.007 155 H HA 0.344 4.900 4.556 0.000 0.000 0.251 155 H C -0.835 174.446 175.328 -0.078 0.000 1.188 155 H CA -0.275 55.773 56.048 0.000 0.000 1.017 155 H CB 0.163 29.917 29.762 -0.014 0.000 1.805 155 H HN 0.425 nan 8.280 nan 0.000 0.659 156 A N 1.484 124.345 122.820 0.067 0.000 2.511 156 A HA 0.194 4.515 4.320 0.000 0.000 0.242 156 A C 0.801 178.314 177.584 -0.118 0.000 1.069 156 A CA -0.321 51.717 52.037 0.001 0.000 0.763 156 A CB -0.227 18.735 19.000 -0.064 0.000 1.001 156 A HN 0.551 nan 8.150 nan 0.000 0.498 157 M N 3.690 123.201 119.600 -0.147 0.000 2.290 157 M HA 0.311 4.791 4.480 0.000 0.000 0.356 157 M C 0.987 177.065 176.300 -0.369 0.000 1.448 157 M CA 1.870 56.982 55.300 -0.314 0.000 0.993 157 M CB -0.466 31.977 32.600 -0.262 0.000 1.934 157 M HN 2.236 nan 8.290 nan 0.000 0.461 158 A N 3.809 126.424 122.820 -0.341 0.000 3.413 158 A HA -0.212 4.108 4.320 0.000 0.000 0.268 158 A C 0.647 178.056 177.584 -0.291 0.000 1.128 158 A CA 1.750 53.616 52.037 -0.285 0.000 1.062 158 A CB -2.351 16.477 19.000 -0.287 0.000 1.121 158 A HN 0.863 nan 8.150 nan 0.000 0.895 159 L N -1.849 119.203 121.223 -0.286 0.000 3.086 159 L HA 0.113 4.453 4.340 0.000 0.000 0.274 159 L C 1.967 178.697 176.870 -0.234 0.000 1.184 159 L CA 0.672 55.334 54.840 -0.297 0.000 1.002 159 L CB 0.246 42.131 42.059 -0.290 0.000 1.383 159 L HN 0.330 nan 8.230 nan 0.000 0.582 160 T N 0.786 115.221 114.554 -0.197 0.000 2.720 160 T HA -0.195 4.155 4.350 0.000 0.000 0.268 160 T C 1.982 176.595 174.700 -0.146 0.000 1.037 160 T CA 1.855 63.867 62.100 -0.148 0.000 1.144 160 T CB -0.146 68.606 68.868 -0.193 0.000 0.864 160 T HN 0.456 nan 8.240 nan 0.000 0.444 161 R N 1.148 121.536 120.500 -0.186 0.000 2.148 161 R HA 0.035 4.375 4.340 0.000 0.000 0.227 161 R C 2.140 178.214 176.300 -0.376 0.000 1.103 161 R CA 1.212 57.190 56.100 -0.203 0.000 0.983 161 R CB -0.681 29.520 30.300 -0.164 0.000 0.874 161 R HN 0.356 nan 8.270 nan 0.000 0.451 162 L N 0.665 121.621 121.223 -0.445 0.000 2.127 162 L HA 0.020 4.360 4.340 0.000 0.000 0.203 162 L C 1.755 178.452 176.870 -0.288 0.000 1.080 162 L CA 0.720 55.224 54.840 -0.560 0.000 0.768 162 L CB -0.494 41.155 42.059 -0.682 0.000 0.924 162 L HN 0.159 nan 8.230 nan 0.000 0.444 163 N N -0.037 118.592 118.700 -0.119 0.000 2.216 163 N HA -0.107 4.633 4.740 0.000 0.000 0.183 163 N C 1.882 177.406 175.510 0.023 0.000 1.017 163 N CA 0.961 54.047 53.050 0.061 0.000 0.861 163 N CB -0.300 38.266 38.487 0.132 0.000 0.986 163 N HN 0.059 nan 8.380 nan 0.000 0.428 164 V N 0.397 120.312 119.914 0.001 0.000 2.307 164 V HA -0.215 3.905 4.120 0.000 0.000 0.245 164 V C 1.966 178.056 176.094 -0.008 0.000 1.045 164 V CA 1.239 63.568 62.300 0.048 0.000 1.024 164 V CB -0.705 31.161 31.823 0.071 0.000 0.651 164 V HN 0.236 nan 8.190 nan 0.000 0.449 165 Y N 1.438 121.607 120.300 -0.217 0.000 2.256 165 Y HA -0.237 4.314 4.550 0.000 0.000 0.288 165 Y C 2.346 178.052 175.900 -0.324 0.000 1.155 165 Y CA 1.342 59.264 58.100 -0.296 0.000 1.203 165 Y CB -0.394 37.758 38.460 -0.513 0.000 0.980 165 Y HN 0.177 nan 8.280 nan 0.000 0.530 166 A N -0.865 121.787 122.820 -0.280 0.000 2.067 166 A HA 0.180 4.500 4.320 0.000 0.000 0.219 166 A C 1.947 179.357 177.584 -0.290 0.000 1.158 166 A CA 1.473 53.327 52.037 -0.304 0.000 0.661 166 A CB -1.014 17.718 19.000 -0.446 0.000 0.801 166 A HN 0.872 nan 8.150 nan 0.000 0.452 167 G N -2.174 106.460 108.800 -0.276 0.000 2.321 167 G HA2 -0.064 3.896 3.960 0.000 0.000 0.174 167 G HA3 -0.064 3.896 3.960 0.000 0.000 0.174 167 G C 0.042 174.970 174.900 0.046 0.000 1.008 167 G CA -0.163 44.732 45.100 -0.341 0.000 0.739 167 G HN 0.288 nan 8.290 nan 0.000 0.502 168 L N 2.243 123.469 121.223 0.006 0.000 2.395 168 L HA 0.518 4.858 4.340 0.000 0.000 0.268 168 L C 0.473 177.532 176.870 0.315 0.000 1.223 168 L CA -0.478 54.301 54.840 -0.102 0.000 1.093 168 L CB 0.308 42.212 42.059 -0.260 0.000 1.349 168 L HN 0.281 nan 8.230 nan 0.000 0.427 169 V N -1.049 119.110 119.914 0.409 0.000 3.012 169 V HA 1.059 5.179 4.120 0.000 0.000 0.307 169 V C -0.230 175.917 176.094 0.088 0.000 1.166 169 V CA -0.387 62.124 62.300 0.352 0.000 0.974 169 V CB 1.723 33.790 31.823 0.406 0.000 1.040 169 V HN 0.429 nan 8.190 nan 0.000 0.428 170 G N 1.026 109.581 108.800 -0.407 0.000 2.660 170 G HA2 0.905 4.865 3.960 0.000 0.000 0.290 170 G HA3 0.905 4.865 3.960 0.000 0.000 0.290 170 G C -0.963 173.752 174.900 -0.308 0.000 1.432 170 G CA -0.311 44.461 45.100 -0.547 0.000 0.807 170 G HN 1.692 nan 8.290 nan 0.000 0.485 171 A N -0.644 122.198 122.820 0.037 0.000 2.295 171 A HA 0.787 5.108 4.320 0.000 0.000 0.318 171 A C -1.514 176.303 177.584 0.388 0.000 1.134 171 A CA -0.566 51.594 52.037 0.206 0.000 0.827 171 A CB 1.238 20.309 19.000 0.119 0.000 1.136 171 A HN 1.496 nan 8.150 nan 0.000 0.493 172 Y N 2.535 122.950 120.300 0.192 0.000 2.332 172 Y HA 0.526 5.076 4.550 0.000 0.000 0.325 172 Y C -1.426 174.486 175.900 0.020 0.000 1.054 172 Y CA -1.218 56.953 58.100 0.119 0.000 1.119 172 Y CB 1.210 39.747 38.460 0.128 0.000 1.168 172 Y HN 0.487 nan 8.280 nan 0.000 0.439 173 I N 7.708 128.232 120.570 -0.076 0.000 2.378 173 I HA 0.386 4.556 4.170 0.000 0.000 0.291 173 I C -0.273 175.664 176.117 -0.300 0.000 0.992 173 I CA -0.999 60.200 61.300 -0.168 0.000 1.154 173 I CB 1.471 39.294 38.000 -0.295 0.000 1.315 173 I HN 0.597 nan 8.210 nan 0.000 0.448 174 I N 5.736 126.202 120.570 -0.173 0.000 2.315 174 I HA 0.223 4.393 4.170 0.000 0.000 0.291 174 I C 0.002 175.988 176.117 -0.219 0.000 1.006 174 I CA -0.471 60.756 61.300 -0.123 0.000 1.265 174 I CB 0.614 38.632 38.000 0.030 0.000 1.387 174 I HN 0.380 nan 8.210 nan 0.000 0.475 175 H N 4.632 123.705 119.070 0.006 0.000 2.519 175 H HA 0.220 4.776 4.556 0.000 0.000 0.316 175 H C -0.866 174.466 175.328 0.008 0.000 1.065 175 H CA -0.581 55.469 56.048 0.004 0.000 1.264 175 H CB 1.748 31.508 29.762 -0.004 0.000 1.413 175 H HN 0.469 nan 8.280 nan 0.000 0.465 176 D N 5.117 125.584 120.400 0.112 0.000 2.317 176 D HA 0.128 4.768 4.640 0.000 0.000 0.234 176 D C -1.570 174.767 176.300 0.062 0.000 1.112 176 D CA -2.360 51.681 54.000 0.067 0.000 0.840 176 D CB 1.780 42.601 40.800 0.036 0.000 1.078 176 D HN 0.204 nan 8.370 nan 0.000 0.486 177 P HA -0.135 nan 4.420 nan 0.000 0.221 177 P C 0.826 178.140 177.300 0.023 0.000 1.145 177 P CA 0.927 64.045 63.100 0.030 0.000 0.795 177 P CB 0.333 32.046 31.700 0.021 0.000 0.775 178 K N 0.006 120.420 120.400 0.024 0.000 2.362 178 K HA -0.106 4.214 4.320 0.000 0.000 0.200 178 K C 1.728 178.341 176.600 0.021 0.000 1.046 178 K CA 0.944 57.242 56.287 0.020 0.000 0.952 178 K CB -0.140 32.370 32.500 0.018 0.000 0.753 178 K HN 0.338 nan 8.250 nan 0.000 0.466 179 E N 0.257 120.473 120.200 0.026 0.000 2.442 179 E HA -0.040 4.310 4.350 0.000 0.000 0.195 179 E C 1.438 178.051 176.600 0.022 0.000 1.030 179 E CA 0.100 56.516 56.400 0.026 0.000 0.869 179 E CB 0.318 30.037 29.700 0.032 0.000 0.857 179 E HN 0.004 nan 8.360 nan 0.000 0.505 180 K N 1.235 121.646 120.400 0.019 0.000 2.209 180 K HA -0.149 4.171 4.320 0.000 0.000 0.204 180 K C 1.973 178.576 176.600 0.005 0.000 1.048 180 K CA 1.030 57.323 56.287 0.009 0.000 0.940 180 K CB -0.208 32.292 32.500 0.001 0.000 0.729 180 K HN 0.262 nan 8.250 nan 0.000 0.451 181 R N 0.382 120.888 120.500 0.009 0.000 2.237 181 R HA -0.005 4.335 4.340 0.000 0.000 0.219 181 R C 1.917 178.222 176.300 0.008 0.000 1.080 181 R CA 0.820 56.924 56.100 0.008 0.000 0.995 181 R CB -0.579 29.727 30.300 0.011 0.000 0.875 181 R HN 0.087 nan 8.270 nan 0.000 0.462 182 L N 0.871 122.099 121.223 0.010 0.000 2.362 182 L HA 0.022 4.362 4.340 0.000 0.000 0.219 182 L C 0.595 177.463 176.870 -0.004 0.000 1.134 182 L CA 0.863 55.707 54.840 0.007 0.000 0.807 182 L CB -0.370 41.694 42.059 0.008 0.000 0.927 182 L HN 0.212 nan 8.230 nan 0.000 0.447 183 K N 0.170 120.566 120.400 -0.006 0.000 3.129 183 K HA -0.178 4.142 4.320 0.000 0.000 0.273 183 K C -0.160 176.426 176.600 -0.023 0.000 1.123 183 K CA 0.165 56.443 56.287 -0.016 0.000 0.800 183 K CB -1.926 30.562 32.500 -0.020 0.000 1.238 183 K HN 0.255 nan 8.250 nan 0.000 0.492 184 L N 0.753 121.967 121.223 -0.016 0.000 2.483 184 L HA 0.102 4.442 4.340 0.000 0.000 0.275 184 L C -1.594 175.260 176.870 -0.027 0.000 1.220 184 L CA -1.666 53.161 54.840 -0.021 0.000 0.833 184 L CB -0.152 41.902 42.059 -0.009 0.000 1.102 184 L HN -0.118 nan 8.230 nan 0.000 0.490 185 P HA 0.013 nan 4.420 nan 0.000 0.264 185 P C -0.832 176.460 177.300 -0.013 0.000 1.183 185 P CA 0.105 63.173 63.100 -0.053 0.000 0.763 185 P CB 0.709 32.354 31.700 -0.091 0.000 0.807 186 S N 1.061 116.773 115.700 0.021 0.000 2.697 186 S HA 0.600 5.070 4.470 0.000 0.000 0.289 186 S C -0.287 174.318 174.600 0.007 0.000 1.149 186 S CA -0.623 57.586 58.200 0.015 0.000 0.850 186 S CB 1.444 64.644 63.200 0.001 0.000 1.151 186 S HN 0.466 nan 8.310 nan 0.000 0.491 187 D N 0.948 121.327 120.400 -0.035 0.000 3.996 187 D HA -0.236 4.404 4.640 0.000 0.000 0.140 187 D C 1.033 177.234 176.300 -0.166 0.000 0.829 187 D CA 2.107 56.057 54.000 -0.084 0.000 1.111 187 D CB -1.245 39.510 40.800 -0.075 0.000 0.516 187 D HN 0.743 nan 8.370 nan 0.000 0.517 188 E N -0.211 119.783 120.200 -0.343 0.000 2.265 188 E HA -0.118 4.232 4.350 0.000 0.000 0.196 188 E C 1.456 177.673 176.600 -0.638 0.000 0.996 188 E CA 1.060 57.150 56.400 -0.517 0.000 0.832 188 E CB -0.263 28.993 29.700 -0.741 0.000 0.756 188 E HN 0.506 nan 8.360 nan 0.000 0.491 189 Y N -0.077 120.111 120.300 -0.185 0.000 2.532 189 Y HA 0.250 4.800 4.550 0.000 0.000 0.283 189 Y C 0.047 175.789 175.900 -0.262 0.000 1.181 189 Y CA -0.484 57.358 58.100 -0.429 0.000 1.256 189 Y CB 0.288 38.368 38.460 -0.633 0.000 1.112 189 Y HN -0.149 nan 8.280 nan 0.000 0.521 190 D N 0.589 120.944 120.400 -0.074 0.000 2.469 190 D HA 0.438 5.078 4.640 0.000 0.000 0.251 190 D C -1.459 174.849 176.300 0.014 0.000 1.173 190 D CA -0.328 53.648 54.000 -0.040 0.000 0.882 190 D CB 1.319 42.122 40.800 0.005 0.000 1.129 190 D HN -0.154 nan 8.370 nan 0.000 0.549 191 V N 5.648 125.588 119.914 0.042 0.000 2.483 191 V HA 0.478 4.598 4.120 0.000 0.000 0.297 191 V C -2.234 174.016 176.094 0.260 0.000 1.027 191 V CA -1.753 60.656 62.300 0.182 0.000 0.855 191 V CB 2.051 34.078 31.823 0.341 0.000 0.995 191 V HN 0.456 nan 8.190 nan 0.000 0.424 192 P HA 0.386 nan 4.420 nan 0.000 0.275 192 P C -0.955 176.415 177.300 0.118 0.000 1.227 192 P CA -0.141 63.035 63.100 0.127 0.000 0.781 192 P CB 0.617 32.355 31.700 0.063 0.000 0.906 193 L N 3.675 124.940 121.223 0.070 0.000 2.401 193 L HA 0.363 4.703 4.340 0.000 0.000 0.263 193 L C -0.530 176.272 176.870 -0.114 0.000 1.004 193 L CA -0.607 54.221 54.840 -0.019 0.000 0.881 193 L CB 0.807 42.852 42.059 -0.022 0.000 1.219 193 L HN 0.181 nan 8.230 nan 0.000 0.441 194 L N 4.682 125.814 121.223 -0.150 0.000 2.261 194 L HA 0.419 4.759 4.340 0.000 0.000 0.289 194 L C -0.029 176.700 176.870 -0.235 0.000 1.059 194 L CA 0.202 54.913 54.840 -0.214 0.000 0.816 194 L CB 0.887 42.830 42.059 -0.193 0.000 1.191 194 L HN 0.431 nan 8.230 nan 0.000 0.431 195 I N 3.267 123.670 120.570 -0.278 0.000 2.315 195 I HA 0.393 4.563 4.170 0.000 0.000 0.291 195 I C 0.011 176.029 176.117 -0.165 0.000 1.006 195 I CA -0.273 60.846 61.300 -0.300 0.000 1.265 195 I CB 1.235 38.901 38.000 -0.557 0.000 1.387 195 I HN 0.563 nan 8.210 nan 0.000 0.475 196 T N 1.104 115.619 114.554 -0.064 0.000 2.879 196 T HA 0.385 4.735 4.350 0.000 0.000 0.290 196 T C -0.811 173.959 174.700 0.116 0.000 0.993 196 T CA -1.056 61.088 62.100 0.074 0.000 0.975 196 T CB 1.722 70.663 68.868 0.121 0.000 0.981 196 T HN 0.542 nan 8.240 nan 0.000 0.439 197 D N 2.584 123.122 120.400 0.230 0.000 2.210 197 D HA 0.509 5.150 4.640 0.000 0.000 0.249 197 D C -0.194 176.298 176.300 0.319 0.000 1.062 197 D CA -0.734 53.402 54.000 0.226 0.000 0.891 197 D CB 1.048 41.987 40.800 0.232 0.000 1.186 197 D HN 0.375 nan 8.370 nan 0.000 0.432 198 R N 0.880 121.524 120.500 0.240 0.000 2.740 198 R HA 0.539 4.879 4.340 0.000 0.000 0.273 198 R C -0.841 175.659 176.300 0.332 0.000 0.998 198 R CA -0.734 55.551 56.100 0.308 0.000 0.900 198 R CB 1.937 32.252 30.300 0.026 0.000 1.223 198 R HN 0.510 nan 8.270 nan 0.000 0.466 199 T N 2.499 117.372 114.554 0.531 0.000 2.779 199 T HA 0.626 4.976 4.350 0.000 0.000 0.280 199 T C 0.176 175.063 174.700 0.311 0.000 0.987 199 T CA -0.428 61.891 62.100 0.364 0.000 0.966 199 T CB 0.926 70.080 68.868 0.476 0.000 0.933 199 T HN 0.305 nan 8.240 nan 0.000 0.442 200 I N 3.561 124.222 120.570 0.151 0.000 2.436 200 I HA 0.346 4.517 4.170 0.000 0.000 0.289 200 I C 0.146 176.309 176.117 0.076 0.000 1.010 200 I CA -1.105 60.261 61.300 0.110 0.000 1.098 200 I CB 1.615 39.636 38.000 0.035 0.000 1.266 200 I HN 0.472 nan 8.210 nan 0.000 0.434 201 N N 4.589 123.350 118.700 0.102 0.000 2.399 201 N HA 0.065 4.805 4.740 0.000 0.000 0.250 201 N C 0.923 176.453 175.510 0.033 0.000 1.272 201 N CA -0.106 52.980 53.050 0.060 0.000 0.928 201 N CB 0.931 39.476 38.487 0.096 0.000 1.158 201 N HN 0.608 nan 8.380 nan 0.000 0.463 202 E N 0.183 120.393 120.200 0.017 0.000 2.130 202 E HA -0.229 4.122 4.350 0.000 0.000 0.196 202 E C 0.407 177.021 176.600 0.023 0.000 0.998 202 E CA 1.382 57.791 56.400 0.014 0.000 0.806 202 E CB -0.031 29.673 29.700 0.007 0.000 0.738 202 E HN 0.588 nan 8.360 nan 0.000 0.459 203 D N -1.075 119.341 120.400 0.027 0.000 2.352 203 D HA -0.011 4.629 4.640 0.000 0.000 0.232 203 D C 1.211 177.527 176.300 0.027 0.000 1.055 203 D CA 0.847 54.862 54.000 0.026 0.000 0.891 203 D CB 0.117 40.932 40.800 0.025 0.000 0.897 203 D HN 0.263 nan 8.370 nan 0.000 0.529 204 G N 0.097 108.917 108.800 0.033 0.000 2.225 204 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 204 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 204 G C 0.425 175.346 174.900 0.034 0.000 0.988 204 G CA 0.448 45.568 45.100 0.033 0.000 0.625 204 G HN 0.860 nan 8.290 nan 0.000 0.527 205 S N 0.666 116.394 115.700 0.046 0.000 2.576 205 S HA 0.659 5.129 4.470 0.000 0.000 0.276 205 S C 0.614 175.283 174.600 0.116 0.000 1.339 205 S CA -0.741 57.495 58.200 0.059 0.000 1.039 205 S CB 1.461 64.704 63.200 0.070 0.000 0.902 205 S HN 0.669 nan 8.310 nan 0.000 0.516 206 L N 2.501 123.803 121.223 0.132 0.000 2.490 206 L HA 0.259 4.599 4.340 0.000 0.000 0.274 206 L C 0.006 177.049 176.870 0.289 0.000 1.201 206 L CA -0.247 54.716 54.840 0.205 0.000 0.869 206 L CB -0.023 42.146 42.059 0.184 0.000 1.123 206 L HN 0.734 nan 8.230 nan 0.000 0.484 207 F N 4.141 124.212 119.950 0.202 0.000 2.415 207 F HA 0.412 4.940 4.527 0.000 0.000 0.348 207 F C -0.773 175.131 175.800 0.174 0.000 1.119 207 F CA -0.518 57.578 58.000 0.160 0.000 1.069 207 F CB 0.830 39.902 39.000 0.120 0.000 1.124 207 F HN 0.245 nan 8.300 nan 0.000 0.472 208 Y N 8.024 127.805 120.300 -0.865 0.000 2.406 208 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 208 Y C -2.466 172.757 175.900 -1.128 0.000 0.975 208 Y CA -2.681 54.822 58.100 -0.995 0.000 1.056 208 Y CB 1.695 39.566 38.460 -0.982 0.000 1.210 208 Y HN 0.470 nan 8.280 nan 0.000 0.448 209 P HA 0.071 nan 4.420 nan 0.000 0.268 209 P C -0.148 176.894 177.300 -0.430 0.000 1.204 209 P CA 0.288 62.975 63.100 -0.688 0.000 0.768 209 P CB 1.692 33.178 31.700 -0.357 0.000 0.842 210 S N 0.818 116.359 115.700 -0.264 0.000 2.527 210 S HA 0.322 4.792 4.470 0.000 0.000 0.222 210 S C 0.688 175.216 174.600 -0.119 0.000 0.985 210 S CA 0.673 58.778 58.200 -0.159 0.000 0.921 210 S CB -0.142 62.995 63.200 -0.105 0.000 0.772 210 S HN 0.823 nan 8.310 nan 0.000 0.529 211 A N 0.911 123.668 122.820 -0.106 0.000 2.544 211 A HA 0.614 4.934 4.320 0.000 0.000 0.291 211 A C -3.168 174.382 177.584 -0.056 0.000 1.055 211 A CA -1.336 50.654 52.037 -0.078 0.000 0.651 211 A CB -0.049 18.916 19.000 -0.057 0.000 1.296 211 A HN 0.020 nan 8.150 nan 0.000 0.431 212 P HA 0.188 nan 4.420 nan 0.000 0.268 212 P C -0.369 176.925 177.300 -0.010 0.000 1.208 212 P CA 0.009 63.095 63.100 -0.022 0.000 0.777 212 P CB 0.363 32.057 31.700 -0.010 0.000 0.875 213 E N 1.593 121.790 120.200 -0.005 0.000 2.413 213 E HA -0.054 4.296 4.350 0.000 0.000 0.263 213 E C 0.021 176.619 176.600 -0.003 0.000 1.015 213 E CA 0.337 56.736 56.400 -0.002 0.000 0.916 213 E CB -0.316 29.379 29.700 -0.009 0.000 0.947 213 E HN 0.452 nan 8.360 nan 0.000 0.440 214 N N 1.614 120.313 118.700 -0.002 0.000 2.667 214 N HA -0.142 4.598 4.740 0.000 0.000 0.263 214 N C -2.498 173.013 175.510 0.001 0.000 1.038 214 N CA -0.268 52.782 53.050 -0.001 0.000 0.749 214 N CB -0.694 37.791 38.487 -0.002 0.000 0.892 214 N HN 0.275 nan 8.380 nan 0.000 0.546 215 P HA 0.049 nan 4.420 nan 0.000 0.276 215 P C 0.124 177.426 177.300 0.005 0.000 1.243 215 P CA 0.020 63.119 63.100 -0.002 0.000 0.768 215 P CB 1.398 33.092 31.700 -0.011 0.000 0.856 216 S N 4.488 120.196 115.700 0.013 0.000 2.599 216 S HA -0.033 4.437 4.470 0.000 0.000 0.303 216 S C -1.084 173.527 174.600 0.020 0.000 1.267 216 S CA -0.675 57.538 58.200 0.021 0.000 1.055 216 S CB -0.294 62.927 63.200 0.036 0.000 0.790 216 S HN 0.310 nan 8.310 nan 0.000 0.500 217 P HA -0.017 nan 4.420 nan 0.000 0.221 217 P C 1.254 178.577 177.300 0.038 0.000 1.145 217 P CA 0.735 63.847 63.100 0.021 0.000 0.795 217 P CB 0.033 31.745 31.700 0.020 0.000 0.775 218 S N -1.048 114.688 115.700 0.059 0.000 2.500 218 S HA -0.058 4.412 4.470 0.000 0.000 0.239 218 S C 0.806 175.493 174.600 0.144 0.000 0.989 218 S CA 0.546 58.812 58.200 0.111 0.000 0.951 218 S CB -0.598 62.673 63.200 0.118 0.000 0.759 218 S HN 0.023 nan 8.310 nan 0.000 0.523 219 L N 2.536 123.783 121.223 0.040 0.000 2.350 219 L HA 0.385 4.725 4.340 0.000 0.000 0.275 219 L C -1.813 174.947 176.870 -0.182 0.000 1.099 219 L CA -2.247 52.550 54.840 -0.073 0.000 0.808 219 L CB -0.112 41.911 42.059 -0.060 0.000 1.149 219 L HN -0.021 nan 8.230 nan 0.000 0.442 220 P HA 0.181 nan 4.420 nan 0.000 0.273 220 P C -1.132 176.053 177.300 -0.193 0.000 1.250 220 P CA -0.401 62.501 63.100 -0.330 0.000 0.793 220 P CB 0.569 31.966 31.700 -0.505 0.000 1.011 221 N N 0.120 118.741 118.700 -0.132 0.000 2.533 221 N HA 0.393 5.133 4.740 0.000 0.000 0.289 221 N C -2.764 172.708 175.510 -0.063 0.000 1.103 221 N CA -1.676 51.320 53.050 -0.090 0.000 0.877 221 N CB 0.273 38.723 38.487 -0.062 0.000 1.419 221 N HN 0.117 nan 8.380 nan 0.000 0.517 222 P HA 0.258 nan 4.420 nan 0.000 0.272 222 P C -0.989 176.223 177.300 -0.147 0.000 1.240 222 P CA -0.459 62.577 63.100 -0.106 0.000 0.791 222 P CB 0.775 32.403 31.700 -0.121 0.000 0.978 223 S N 0.671 116.282 115.700 -0.149 0.000 2.500 223 S HA 0.438 4.908 4.470 0.000 0.000 0.301 223 S C -0.215 174.298 174.600 -0.146 0.000 1.092 223 S CA -0.953 57.143 58.200 -0.173 0.000 1.030 223 S CB 0.200 63.308 63.200 -0.153 0.000 1.031 223 S HN 0.466 nan 8.310 nan 0.000 0.483 224 I N 5.133 125.601 120.570 -0.169 0.000 2.932 224 I HA 0.203 4.373 4.170 0.000 0.000 0.295 224 I C -0.224 175.864 176.117 -0.048 0.000 1.227 224 I CA 0.173 61.408 61.300 -0.108 0.000 1.429 224 I CB 0.604 38.514 38.000 -0.152 0.000 1.339 224 I HN 0.502 nan 8.210 nan 0.000 0.589 225 V N 4.556 124.464 119.914 -0.010 0.000 2.715 225 V HA 0.564 4.684 4.120 0.000 0.000 0.310 225 V C -2.095 174.052 176.094 0.088 0.000 1.054 225 V CA -1.337 60.970 62.300 0.012 0.000 0.928 225 V CB 1.091 32.885 31.823 -0.049 0.000 1.007 225 V HN 0.719 nan 8.190 nan 0.000 0.437 226 P HA 0.293 nan 4.420 nan 0.000 0.237 226 P C 0.213 177.664 177.300 0.251 0.000 1.178 226 P CA 1.032 64.245 63.100 0.189 0.000 0.766 226 P CB 0.433 32.212 31.700 0.132 0.000 0.876 227 A N -0.595 122.314 122.820 0.148 0.000 2.582 227 A HA 0.562 4.882 4.320 0.000 0.000 0.297 227 A C -2.079 175.555 177.584 0.084 0.000 1.059 227 A CA -0.550 51.552 52.037 0.109 0.000 0.705 227 A CB 0.460 19.501 19.000 0.069 0.000 1.279 227 A HN -0.018 nan 8.150 nan 0.000 0.404 228 F N 2.081 122.002 119.950 -0.048 0.000 2.477 228 F HA 0.644 5.172 4.527 0.000 0.000 0.335 228 F C -0.754 175.021 175.800 -0.040 0.000 1.130 228 F CA -0.739 57.205 58.000 -0.093 0.000 0.948 228 F CB 1.515 40.447 39.000 -0.112 0.000 1.154 228 F HN 0.635 nan 8.300 nan 0.000 0.439 229 c N 5.203 123.221 118.600 -0.970 0.000 2.293 229 c HA 0.720 5.291 4.570 0.000 0.000 0.323 229 c C 0.796 174.305 174.090 -0.969 0.000 1.240 229 c CA -0.875 55.020 56.329 -0.724 0.000 1.497 229 c CB 0.170 42.456 42.510 -0.372 0.000 2.171 229 c HN 1.079 nan 8.230 nan 0.000 0.465 230 G N 1.950 110.368 108.800 -0.638 0.000 2.444 230 G HA2 0.326 4.286 3.960 0.000 0.000 0.268 230 G HA3 0.326 4.286 3.960 0.000 0.000 0.268 230 G C 0.443 175.294 174.900 -0.081 0.000 1.203 230 G CA -0.141 44.839 45.100 -0.201 0.000 0.835 230 G HN 0.854 nan 8.290 nan 0.000 0.543 231 E N -0.275 119.919 120.200 -0.010 0.000 2.274 231 E HA -0.003 4.347 4.350 0.000 0.000 0.194 231 E C 0.549 177.178 176.600 0.050 0.000 0.996 231 E CA 0.797 57.203 56.400 0.010 0.000 0.840 231 E CB 0.250 29.954 29.700 0.006 0.000 0.772 231 E HN 0.407 nan 8.360 nan 0.000 0.491 232 T N 0.629 115.150 114.554 -0.056 0.000 2.893 232 T HA 0.415 4.765 4.350 0.000 0.000 0.291 232 T C -0.561 173.921 174.700 -0.363 0.000 1.028 232 T CA -0.711 61.160 62.100 -0.381 0.000 0.995 232 T CB 1.771 70.332 68.868 -0.511 0.000 1.051 232 T HN -0.120 nan 8.240 nan 0.000 0.470 233 I N 3.081 123.243 120.570 -0.679 0.000 2.404 233 I HA 0.499 4.669 4.170 0.000 0.000 0.293 233 I C -0.719 175.093 176.117 -0.508 0.000 0.992 233 I CA -0.970 60.123 61.300 -0.345 0.000 1.149 233 I CB 1.119 39.118 38.000 -0.001 0.000 1.315 233 I HN 0.416 nan 8.210 nan 0.000 0.446 234 L N 6.298 127.372 121.223 -0.249 0.000 2.342 234 L HA 0.674 5.014 4.340 0.000 0.000 0.271 234 L C -0.208 176.557 176.870 -0.174 0.000 1.008 234 L CA -0.724 53.995 54.840 -0.202 0.000 0.818 234 L CB 2.029 44.021 42.059 -0.111 0.000 1.296 234 L HN 0.217 nan 8.230 nan 0.000 0.427 235 V N 1.797 121.610 119.914 -0.169 0.000 2.540 235 V HA 0.416 4.536 4.120 0.000 0.000 0.302 235 V C -0.293 175.678 176.094 -0.206 0.000 1.035 235 V CA -0.964 61.224 62.300 -0.186 0.000 0.873 235 V CB 1.583 33.306 31.823 -0.167 0.000 0.992 235 V HN 0.800 nan 8.190 nan 0.000 0.428 236 N N 3.404 121.956 118.700 -0.247 0.000 2.716 236 N HA -0.210 4.530 4.740 0.000 0.000 0.250 236 N C 1.141 176.417 175.510 -0.391 0.000 1.033 236 N CA 1.679 54.555 53.050 -0.290 0.000 0.727 236 N CB -1.122 37.256 38.487 -0.181 0.000 0.950 236 N HN 1.665 nan 8.380 nan 0.000 0.541 237 G N -2.069 106.401 108.800 -0.550 0.000 2.148 237 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 237 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 237 G C -0.139 174.649 174.900 -0.187 0.000 0.981 237 G CA 0.725 45.458 45.100 -0.612 0.000 0.670 237 G HN 0.403 nan 8.290 nan 0.000 0.528 238 K N 0.129 120.440 120.400 -0.148 0.000 2.378 238 K HA 0.585 4.906 4.320 0.000 0.000 0.252 238 K C 0.300 176.861 176.600 -0.065 0.000 0.931 238 K CA -0.812 55.438 56.287 -0.063 0.000 0.794 238 K CB 2.523 34.983 32.500 -0.067 0.000 1.181 238 K HN 0.076 nan 8.250 nan 0.000 0.425 239 V N 3.211 123.107 119.914 -0.030 0.000 2.585 239 V HA -0.025 4.095 4.120 0.000 0.000 0.296 239 V C 0.337 176.470 176.094 0.065 0.000 1.035 239 V CA -0.183 62.033 62.300 -0.140 0.000 1.084 239 V CB -0.160 31.578 31.823 -0.141 0.000 0.953 239 V HN 0.697 nan 8.190 nan 0.000 0.483 240 W N 4.676 126.006 121.300 0.050 0.000 7.425 240 W HA -0.141 4.520 4.660 0.000 0.000 0.426 240 W C -2.103 174.545 176.519 0.215 0.000 1.777 240 W CA -0.549 56.850 57.345 0.089 0.000 1.181 240 W CB -1.698 27.699 29.460 -0.105 0.000 2.951 240 W HN 0.440 nan 8.180 nan 0.000 1.544 241 P HA 0.331 nan 4.420 nan 0.000 0.281 241 P C -0.741 176.654 177.300 0.159 0.000 1.281 241 P CA -0.199 62.986 63.100 0.142 0.000 0.811 241 P CB 1.082 32.748 31.700 -0.057 0.000 1.154 242 Y N -0.527 119.798 120.300 0.041 0.000 2.468 242 Y HA 0.763 5.313 4.550 0.000 0.000 0.342 242 Y C -1.297 174.547 175.900 -0.093 0.000 1.021 242 Y CA -1.714 56.332 58.100 -0.090 0.000 1.079 242 Y CB 1.053 39.482 38.460 -0.050 0.000 1.226 242 Y HN 0.186 nan 8.280 nan 0.000 0.460 243 L N 3.104 124.329 121.223 0.003 0.000 2.356 243 L HA 0.490 4.830 4.340 0.000 0.000 0.277 243 L C -0.983 175.965 176.870 0.130 0.000 0.996 243 L CA -0.731 54.132 54.840 0.039 0.000 0.822 243 L CB 1.838 43.926 42.059 0.050 0.000 1.256 243 L HN 0.819 nan 8.230 nan 0.000 0.413 244 E N 4.434 124.730 120.200 0.159 0.000 2.223 244 E HA 0.456 4.806 4.350 0.000 0.000 0.282 244 E C -0.655 175.956 176.600 0.020 0.000 1.046 244 E CA -0.335 56.120 56.400 0.093 0.000 0.857 244 E CB 1.371 31.149 29.700 0.129 0.000 1.055 244 E HN 0.534 nan 8.360 nan 0.000 0.409 245 V N 0.034 119.883 119.914 -0.110 0.000 2.960 245 V HA 0.457 4.577 4.120 0.000 0.000 0.315 245 V C -0.174 175.926 176.094 0.009 0.000 1.087 245 V CA -1.117 61.068 62.300 -0.193 0.000 0.982 245 V CB 1.871 33.168 31.823 -0.877 0.000 1.039 245 V HN 0.535 nan 8.190 nan 0.000 0.437 246 E N 2.911 123.290 120.200 0.299 0.000 2.349 246 E HA 0.336 4.686 4.350 0.000 0.000 0.265 246 E C -2.446 174.301 176.600 0.245 0.000 1.064 246 E CA -2.042 54.513 56.400 0.257 0.000 0.886 246 E CB 1.045 30.914 29.700 0.282 0.000 1.036 246 E HN 0.648 nan 8.360 nan 0.000 0.413 247 P HA 0.064 nan 4.420 nan 0.000 0.252 247 P C -1.091 176.290 177.300 0.136 0.000 1.727 247 P CA 0.164 63.360 63.100 0.160 0.000 1.134 247 P CB -0.070 31.683 31.700 0.087 0.000 1.876 248 R N 0.490 121.132 120.500 0.237 0.000 2.835 248 R HA 0.453 4.793 4.340 0.000 0.000 0.271 248 R C -1.247 175.176 176.300 0.204 0.000 1.013 248 R CA -1.027 55.137 56.100 0.107 0.000 0.876 248 R CB 0.382 30.640 30.300 -0.071 0.000 1.348 248 R HN -0.192 nan 8.270 nan 0.000 0.453 249 K N 0.454 120.865 120.400 0.018 0.000 2.322 249 K HA 0.288 4.608 4.320 0.000 0.000 0.283 249 K C -1.046 175.549 176.600 -0.008 0.000 1.042 249 K CA -0.087 56.212 56.287 0.020 0.000 0.958 249 K CB 0.430 32.892 32.500 -0.062 0.000 0.984 249 K HN 0.342 nan 8.250 nan 0.000 0.473 250 Y N 0.931 121.205 120.300 -0.043 0.000 2.468 250 Y HA 0.333 4.883 4.550 0.000 0.000 0.342 250 Y C 0.151 175.867 175.900 -0.308 0.000 1.021 250 Y CA -0.899 57.097 58.100 -0.172 0.000 1.079 250 Y CB 1.768 40.060 38.460 -0.280 0.000 1.226 250 Y HN 0.415 nan 8.280 nan 0.000 0.460 251 R N 2.599 122.962 120.500 -0.230 0.000 2.393 251 R HA 0.581 4.921 4.340 0.000 0.000 0.310 251 R C -2.050 174.048 176.300 -0.337 0.000 0.968 251 R CA -0.384 55.612 56.100 -0.173 0.000 0.867 251 R CB 0.523 30.783 30.300 -0.068 0.000 1.124 251 R HN 0.551 nan 8.270 nan 0.000 0.450 252 F N 2.944 122.986 119.950 0.154 0.000 2.520 252 F HA 0.481 5.009 4.527 0.000 0.000 0.322 252 F C 0.091 175.939 175.800 0.079 0.000 1.103 252 F CA -1.013 57.075 58.000 0.146 0.000 0.926 252 F CB 1.688 40.798 39.000 0.184 0.000 1.154 252 F HN 0.242 nan 8.300 nan 0.000 0.453 253 R N 2.969 123.616 120.500 0.244 0.000 2.280 253 R HA 0.415 4.755 4.340 0.000 0.000 0.326 253 R C -1.160 175.194 176.300 0.090 0.000 1.080 253 R CA -0.533 55.638 56.100 0.118 0.000 1.002 253 R CB 0.571 30.913 30.300 0.069 0.000 1.136 253 R HN 0.357 nan 8.270 nan 0.000 0.509 254 V N 5.456 125.413 119.914 0.072 0.000 2.406 254 V HA 0.399 4.519 4.120 0.000 0.000 0.272 254 V C 0.624 176.669 176.094 -0.082 0.000 1.043 254 V CA -0.451 61.857 62.300 0.013 0.000 0.915 254 V CB 1.018 32.882 31.823 0.068 0.000 0.988 254 V HN 0.515 nan 8.190 nan 0.000 0.466 255 I N 4.368 124.819 120.570 -0.198 0.000 2.418 255 I HA 0.354 4.524 4.170 0.000 0.000 0.287 255 I C -0.011 175.839 176.117 -0.445 0.000 1.008 255 I CA -0.491 60.574 61.300 -0.392 0.000 1.104 255 I CB 1.771 39.473 38.000 -0.496 0.000 1.264 255 I HN 0.468 nan 8.210 nan 0.000 0.438 256 N N 5.519 123.958 118.700 -0.435 0.000 2.415 256 N HA 0.264 5.004 4.740 0.000 0.000 0.250 256 N C 0.225 175.401 175.510 -0.557 0.000 1.127 256 N CA -0.028 52.824 53.050 -0.331 0.000 0.945 256 N CB 1.349 39.783 38.487 -0.088 0.000 1.196 256 N HN 0.747 nan 8.380 nan 0.000 0.499 257 A N 2.384 124.910 122.820 -0.491 0.000 2.507 257 A HA 0.242 4.562 4.320 0.000 0.000 0.270 257 A C 0.409 177.959 177.584 -0.056 0.000 1.318 257 A CA -0.404 51.342 52.037 -0.486 0.000 0.924 257 A CB -0.053 18.710 19.000 -0.395 0.000 1.061 257 A HN 0.491 nan 8.150 nan 0.000 0.516 258 S N 0.121 115.836 115.700 0.025 0.000 2.617 258 S HA 0.166 4.636 4.470 0.000 0.000 0.269 258 S C 0.984 175.689 174.600 0.175 0.000 1.292 258 S CA -0.504 57.793 58.200 0.163 0.000 1.010 258 S CB 0.953 64.295 63.200 0.237 0.000 0.944 258 S HN 0.526 nan 8.310 nan 0.000 0.536 259 N N 1.174 120.019 118.700 0.242 0.000 2.135 259 N HA -0.022 4.718 4.740 0.000 0.000 0.186 259 N C 1.338 176.952 175.510 0.172 0.000 1.027 259 N CA 1.419 54.603 53.050 0.224 0.000 0.849 259 N CB -0.001 38.648 38.487 0.271 0.000 1.002 259 N HN 0.554 nan 8.380 nan 0.000 0.425 260 T N -1.295 113.351 114.554 0.152 0.000 3.115 260 T HA 0.165 4.515 4.350 0.000 0.000 0.256 260 T C 0.470 175.148 174.700 -0.038 0.000 0.970 260 T CA -0.465 61.658 62.100 0.038 0.000 1.010 260 T CB 0.765 69.658 68.868 0.042 0.000 1.151 260 T HN 0.001 nan 8.240 nan 0.000 0.479 261 R N 2.588 123.049 120.500 -0.066 0.000 2.522 261 R HA 0.180 4.520 4.340 0.000 0.000 0.284 261 R C -0.869 175.217 176.300 -0.357 0.000 1.032 261 R CA 0.695 56.638 56.100 -0.261 0.000 1.049 261 R CB 0.230 30.303 30.300 -0.379 0.000 0.956 261 R HN 0.099 nan 8.270 nan 0.000 0.422 262 T N 4.488 118.827 114.554 -0.358 0.000 2.837 262 T HA 0.310 4.660 4.350 0.000 0.000 0.285 262 T C -1.074 173.347 174.700 -0.464 0.000 0.984 262 T CA -0.179 61.749 62.100 -0.287 0.000 1.049 262 T CB 0.475 69.270 68.868 -0.122 0.000 0.947 262 T HN 0.357 nan 8.240 nan 0.000 0.472 263 Y N 1.805 122.053 120.300 -0.087 0.000 2.420 263 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 263 Y C 0.649 176.445 175.900 -0.173 0.000 1.094 263 Y CA -1.051 56.974 58.100 -0.126 0.000 1.126 263 Y CB 1.320 39.682 38.460 -0.163 0.000 1.217 263 Y HN 0.574 nan 8.280 nan 0.000 0.462 264 N N 2.451 121.129 118.700 -0.036 0.000 2.573 264 N HA 0.437 5.177 4.740 0.000 0.000 0.262 264 N C -1.879 173.519 175.510 -0.186 0.000 1.029 264 N CA -0.253 52.717 53.050 -0.134 0.000 0.882 264 N CB 0.605 39.051 38.487 -0.067 0.000 1.204 264 N HN 0.526 nan 8.380 nan 0.000 0.519 265 L N 2.070 123.026 121.223 -0.446 0.000 2.343 265 L HA 0.640 4.981 4.340 0.000 0.000 0.275 265 L C 0.221 177.017 176.870 -0.124 0.000 1.056 265 L CA -0.512 54.081 54.840 -0.411 0.000 0.804 265 L CB 1.435 42.982 42.059 -0.853 0.000 1.203 265 L HN 0.605 nan 8.230 nan 0.000 0.440 266 S N 2.125 117.894 115.700 0.115 0.000 2.656 266 S HA 0.689 5.159 4.470 0.000 0.000 0.273 266 S C -1.142 173.533 174.600 0.125 0.000 1.168 266 S CA -1.010 57.314 58.200 0.206 0.000 0.817 266 S CB 1.511 64.747 63.200 0.060 0.000 1.146 266 S HN 0.414 nan 8.310 nan 0.000 0.475 267 L N 1.889 123.056 121.223 -0.092 0.000 2.307 267 L HA 0.451 4.792 4.340 0.000 0.000 0.284 267 L C 0.642 177.451 176.870 -0.101 0.000 1.023 267 L CA -0.780 53.998 54.840 -0.104 0.000 0.810 267 L CB 1.489 43.393 42.059 -0.259 0.000 1.231 267 L HN 0.979 nan 8.230 nan 0.000 0.423 268 D N 0.944 121.302 120.400 -0.071 0.000 2.371 268 D HA -0.156 4.484 4.640 0.000 0.000 0.221 268 D C 0.868 177.111 176.300 -0.095 0.000 0.986 268 D CA 0.500 54.458 54.000 -0.069 0.000 0.899 268 D CB -0.118 40.653 40.800 -0.049 0.000 0.902 268 D HN 0.590 nan 8.370 nan 0.000 0.530 269 N N 0.079 118.689 118.700 -0.149 0.000 2.314 269 N HA 0.075 4.815 4.740 0.000 0.000 0.200 269 N C 1.536 176.947 175.510 -0.164 0.000 1.135 269 N CA 0.585 53.527 53.050 -0.179 0.000 0.835 269 N CB -0.220 38.083 38.487 -0.307 0.000 0.989 269 N HN 0.243 nan 8.380 nan 0.000 0.478 270 G N -1.032 107.683 108.800 -0.141 0.000 2.168 270 G HA2 -0.229 3.732 3.960 0.000 0.000 0.263 270 G HA3 -0.229 3.732 3.960 0.000 0.000 0.263 270 G C 0.457 175.276 174.900 -0.136 0.000 0.977 270 G CA 0.229 45.261 45.100 -0.113 0.000 0.659 270 G HN 0.791 nan 8.290 nan 0.000 0.533 271 G N -0.685 107.985 108.800 -0.216 0.000 2.636 271 G HA2 0.447 4.407 3.960 0.000 0.000 0.246 271 G HA3 0.447 4.407 3.960 0.000 0.000 0.246 271 G C -0.295 174.438 174.900 -0.279 0.000 1.216 271 G CA 0.077 45.067 45.100 -0.183 0.000 0.854 271 G HN 0.235 nan 8.290 nan 0.000 0.572 272 D N -0.399 119.880 120.400 -0.202 0.000 2.229 272 D HA 0.408 5.048 4.640 0.000 0.000 0.249 272 D C -0.240 175.879 176.300 -0.302 0.000 1.027 272 D CA 0.109 53.976 54.000 -0.222 0.000 0.923 272 D CB 1.370 42.136 40.800 -0.057 0.000 1.174 272 D HN 0.092 nan 8.370 nan 0.000 0.443 273 F N 0.492 120.491 119.950 0.081 0.000 2.379 273 F HA 0.405 4.932 4.527 0.000 0.000 0.332 273 F C 0.817 176.647 175.800 0.050 0.000 1.096 273 F CA -0.766 57.288 58.000 0.089 0.000 1.105 273 F CB 0.728 39.849 39.000 0.201 0.000 1.189 273 F HN 0.015 nan 8.300 nan 0.000 0.515 274 I N 2.294 122.987 120.570 0.205 0.000 2.330 274 I HA 0.184 4.354 4.170 0.000 0.000 0.286 274 I C -0.264 175.891 176.117 0.063 0.000 1.025 274 I CA -0.554 60.804 61.300 0.096 0.000 1.197 274 I CB 1.138 39.158 38.000 0.033 0.000 1.358 274 I HN 0.585 nan 8.210 nan 0.000 0.467 275 Q N 6.603 126.416 119.800 0.020 0.000 2.296 275 Q HA 0.230 4.571 4.340 0.000 0.000 0.262 275 Q C 0.695 176.630 176.000 -0.109 0.000 0.981 275 Q CA -0.052 55.694 55.803 -0.094 0.000 0.905 275 Q CB 1.070 29.688 28.738 -0.200 0.000 1.186 275 Q HN 0.860 nan 8.270 nan 0.000 0.399 276 I N 0.419 120.921 120.570 -0.114 0.000 4.187 276 I HA 0.527 4.697 4.170 0.000 0.000 0.326 276 I C 0.524 176.565 176.117 -0.127 0.000 1.302 276 I CA -0.247 60.992 61.300 -0.101 0.000 1.196 276 I CB 0.985 38.949 38.000 -0.061 0.000 1.095 276 I HN 0.477 nan 8.210 nan 0.000 0.411 277 G N 0.922 109.615 108.800 -0.178 0.000 2.718 277 G HA2 0.585 4.545 3.960 0.000 0.000 0.295 277 G HA3 0.585 4.545 3.960 0.000 0.000 0.295 277 G C -1.081 173.648 174.900 -0.284 0.000 1.421 277 G CA -0.009 44.985 45.100 -0.176 0.000 0.902 277 G HN 0.282 nan 8.290 nan 0.000 0.501 278 S N -0.359 115.207 115.700 -0.224 0.000 2.798 278 S HA 0.519 4.989 4.470 0.000 0.000 0.312 278 S C 0.575 175.114 174.600 -0.103 0.000 1.122 278 S CA -0.330 57.727 58.200 -0.239 0.000 0.949 278 S CB 1.639 64.706 63.200 -0.222 0.000 1.235 278 S HN 0.396 nan 8.310 nan 0.000 0.552 279 D N 1.448 121.810 120.400 -0.062 0.000 2.192 279 D HA -0.112 4.528 4.640 0.000 0.000 0.189 279 D C 1.713 178.018 176.300 0.009 0.000 1.007 279 D CA 2.128 56.127 54.000 -0.003 0.000 0.859 279 D CB -1.013 39.798 40.800 0.020 0.000 0.936 279 D HN 0.788 nan 8.370 nan 0.000 0.447 280 G N -0.960 107.846 108.800 0.010 0.000 3.141 280 G HA2 0.434 4.394 3.960 0.000 0.000 0.218 280 G HA3 0.434 4.394 3.960 0.000 0.000 0.218 280 G C 0.707 175.625 174.900 0.030 0.000 1.170 280 G CA 0.526 45.639 45.100 0.021 0.000 0.769 280 G HN 0.674 nan 8.290 nan 0.000 0.546 281 G N -0.559 108.255 108.800 0.024 0.000 2.298 281 G HA2 -0.052 3.908 3.960 0.000 0.000 0.309 281 G HA3 -0.052 3.908 3.960 0.000 0.000 0.309 281 G C -0.531 174.373 174.900 0.007 0.000 1.279 281 G CA -0.989 44.119 45.100 0.014 0.000 1.042 281 G HN 0.379 nan 8.290 nan 0.000 0.480 282 L N 1.040 122.266 121.223 0.005 0.000 2.525 282 L HA 0.237 4.577 4.340 0.000 0.000 0.278 282 L C 1.224 178.072 176.870 -0.037 0.000 1.218 282 L CA -0.211 54.614 54.840 -0.025 0.000 0.878 282 L CB 0.096 42.145 42.059 -0.017 0.000 1.127 282 L HN 0.418 nan 8.230 nan 0.000 0.492 283 L N 5.420 126.582 121.223 -0.102 0.000 2.473 283 L HA 0.069 4.409 4.340 0.000 0.000 0.268 283 L C -1.047 175.709 176.870 -0.190 0.000 1.215 283 L CA -1.319 53.426 54.840 -0.159 0.000 0.823 283 L CB 0.012 41.963 42.059 -0.180 0.000 1.099 283 L HN 0.492 nan 8.230 nan 0.000 0.483 284 P HA -0.081 nan 4.420 nan 0.000 0.217 284 P C 0.002 177.110 177.300 -0.319 0.000 1.150 284 P CA 1.412 64.223 63.100 -0.483 0.000 0.832 284 P CB 0.321 31.276 31.700 -1.242 0.000 0.787 285 R N -0.252 120.090 120.500 -0.263 0.000 2.686 285 R HA 0.350 4.690 4.340 0.000 0.000 0.283 285 R C 0.160 176.390 176.300 -0.117 0.000 0.978 285 R CA -0.613 55.409 56.100 -0.130 0.000 0.897 285 R CB 1.567 31.829 30.300 -0.063 0.000 1.192 285 R HN 0.072 nan 8.270 nan 0.000 0.457 286 S N 0.176 115.812 115.700 -0.105 0.000 2.573 286 S HA 0.332 4.802 4.470 0.000 0.000 0.277 286 S C 0.245 174.805 174.600 -0.067 0.000 1.346 286 S CA -0.535 57.612 58.200 -0.089 0.000 1.034 286 S CB 0.782 63.932 63.200 -0.084 0.000 0.879 286 S HN 0.277 nan 8.310 nan 0.000 0.528 287 V N 2.690 122.576 119.914 -0.047 0.000 2.525 287 V HA 0.432 4.552 4.120 0.000 0.000 0.299 287 V C 0.025 176.135 176.094 0.027 0.000 1.034 287 V CA -0.900 61.392 62.300 -0.013 0.000 0.863 287 V CB 1.584 33.399 31.823 -0.014 0.000 0.999 287 V HN 1.001 nan 8.190 nan 0.000 0.423 288 K N 5.654 126.075 120.400 0.035 0.000 2.297 288 K HA 0.635 4.956 4.320 0.000 0.000 0.286 288 K C -1.451 175.211 176.600 0.103 0.000 1.053 288 K CA -0.264 56.059 56.287 0.061 0.000 0.940 288 K CB 0.672 33.189 32.500 0.029 0.000 1.019 288 K HN 0.652 nan 8.250 nan 0.000 0.475 289 L N 3.798 125.125 121.223 0.174 0.000 2.401 289 L HA 0.244 4.584 4.340 0.000 0.000 0.266 289 L C 0.680 177.703 176.870 0.255 0.000 0.991 289 L CA -0.744 54.245 54.840 0.248 0.000 0.818 289 L CB 1.816 44.109 42.059 0.389 0.000 1.321 289 L HN 0.703 nan 8.230 nan 0.000 0.413 290 N N 0.371 119.185 118.700 0.191 0.000 2.395 290 N HA -0.020 4.720 4.740 0.000 0.000 0.175 290 N C -0.072 175.570 175.510 0.219 0.000 1.029 290 N CA 0.652 53.769 53.050 0.111 0.000 0.897 290 N CB 0.569 39.091 38.487 0.058 0.000 0.991 290 N HN 0.690 nan 8.380 nan 0.000 0.441 291 S N -1.329 114.577 115.700 0.343 0.000 2.588 291 S HA 0.582 5.052 4.470 0.000 0.000 0.269 291 S C -1.240 173.553 174.600 0.322 0.000 1.157 291 S CA -1.017 57.366 58.200 0.305 0.000 0.824 291 S CB 0.825 64.099 63.200 0.123 0.000 1.126 291 S HN 0.237 nan 8.310 nan 0.000 0.464 292 F N -1.202 118.747 119.950 -0.001 0.000 2.665 292 F HA 0.822 5.349 4.527 0.000 0.000 0.308 292 F C -0.585 175.095 175.800 -0.200 0.000 1.112 292 F CA -0.854 57.060 58.000 -0.144 0.000 0.972 292 F CB 1.320 40.101 39.000 -0.365 0.000 1.295 292 F HN 0.686 nan 8.300 nan 0.000 0.440 293 S N 2.201 117.917 115.700 0.027 0.000 2.537 293 S HA 0.726 5.196 4.470 0.000 0.000 0.275 293 S C -1.158 173.458 174.600 0.026 0.000 1.272 293 S CA -0.403 57.798 58.200 0.002 0.000 1.050 293 S CB 1.028 64.284 63.200 0.092 0.000 0.961 293 S HN 0.793 nan 8.310 nan 0.000 0.496 294 L N 4.907 126.137 121.223 0.011 0.000 2.529 294 L HA 0.684 5.024 4.340 0.000 0.000 0.260 294 L C -0.101 176.818 176.870 0.081 0.000 0.997 294 L CA 0.020 54.894 54.840 0.057 0.000 0.885 294 L CB 0.967 43.047 42.059 0.034 0.000 1.185 294 L HN 0.793 nan 8.230 nan 0.000 0.442 295 A N 5.239 128.101 122.820 0.070 0.000 2.257 295 A HA 0.825 5.145 4.320 0.000 0.000 0.289 295 A C -2.492 175.105 177.584 0.023 0.000 1.095 295 A CA -1.536 50.528 52.037 0.043 0.000 0.836 295 A CB -0.204 18.831 19.000 0.059 0.000 1.111 295 A HN 0.551 nan 8.150 nan 0.000 0.497 296 P HA 0.167 nan 4.420 nan 0.000 0.260 296 P C 0.571 177.775 177.300 -0.159 0.000 1.172 296 P CA 2.181 65.257 63.100 -0.040 0.000 0.760 296 P CB 0.638 32.374 31.700 0.059 0.000 0.773 297 A N 2.529 125.144 122.820 -0.343 0.000 3.601 297 A HA -0.267 4.053 4.320 0.000 0.000 0.266 297 A C 0.603 178.029 177.584 -0.263 0.000 1.077 297 A CA 0.921 52.713 52.037 -0.409 0.000 1.228 297 A CB -2.406 16.188 19.000 -0.676 0.000 1.099 297 A HN 0.573 nan 8.150 nan 0.000 0.916 298 E N -0.504 119.620 120.200 -0.127 0.000 2.383 298 E HA 0.450 4.800 4.350 0.000 0.000 0.264 298 E C 0.122 176.677 176.600 -0.074 0.000 1.050 298 E CA -0.123 56.264 56.400 -0.021 0.000 0.896 298 E CB 0.300 30.057 29.700 0.095 0.000 0.982 298 E HN 0.432 nan 8.360 nan 0.000 0.424 299 R N 1.353 121.853 120.500 -0.001 0.000 2.621 299 R HA 0.359 4.699 4.340 0.000 0.000 0.292 299 R C -1.393 174.974 176.300 0.112 0.000 0.969 299 R CA -0.500 55.598 56.100 -0.003 0.000 0.887 299 R CB 1.127 31.396 30.300 -0.052 0.000 1.180 299 R HN 0.489 nan 8.270 nan 0.000 0.450 300 Y N 0.638 120.848 120.300 -0.150 0.000 2.341 300 Y HA 0.247 4.797 4.550 0.000 0.000 0.338 300 Y C -0.308 175.487 175.900 -0.175 0.000 0.965 300 Y CA -0.769 57.178 58.100 -0.254 0.000 1.108 300 Y CB 1.903 40.020 38.460 -0.572 0.000 1.180 300 Y HN 0.443 nan 8.280 nan 0.000 0.458 301 D N 6.023 126.357 120.400 -0.110 0.000 2.359 301 D HA 0.327 4.967 4.640 0.000 0.000 0.230 301 D C -0.781 175.488 176.300 -0.052 0.000 1.118 301 D CA -0.040 53.931 54.000 -0.047 0.000 0.844 301 D CB 0.518 41.280 40.800 -0.063 0.000 1.059 301 D HN 0.579 nan 8.370 nan 0.000 0.493 302 I N 0.056 120.651 120.570 0.042 0.000 2.934 302 I HA 0.572 4.742 4.170 0.000 0.000 0.306 302 I C -0.785 175.413 176.117 0.135 0.000 1.110 302 I CA -1.160 60.187 61.300 0.079 0.000 1.019 302 I CB 2.246 40.315 38.000 0.116 0.000 1.227 302 I HN 0.082 nan 8.210 nan 0.000 0.434 303 I N 4.435 125.073 120.570 0.114 0.000 2.377 303 I HA 0.453 4.623 4.170 0.000 0.000 0.293 303 I C -0.571 175.622 176.117 0.126 0.000 0.987 303 I CA -0.603 60.750 61.300 0.089 0.000 1.185 303 I CB 1.953 39.964 38.000 0.019 0.000 1.341 303 I HN 0.427 nan 8.210 nan 0.000 0.455 304 I N 5.065 125.689 120.570 0.090 0.000 2.378 304 I HA 0.225 4.395 4.170 0.000 0.000 0.291 304 I C -0.532 175.363 176.117 -0.370 0.000 0.992 304 I CA -0.499 60.695 61.300 -0.177 0.000 1.154 304 I CB 1.640 39.408 38.000 -0.386 0.000 1.315 304 I HN 0.458 nan 8.210 nan 0.000 0.448 305 D N 6.104 126.318 120.400 -0.310 0.000 2.428 305 D HA 0.230 4.870 4.640 0.000 0.000 0.221 305 D C 0.125 176.301 176.300 -0.207 0.000 1.123 305 D CA -0.200 53.681 54.000 -0.198 0.000 0.869 305 D CB 0.632 41.357 40.800 -0.125 0.000 1.032 305 D HN 0.258 nan 8.370 nan 0.000 0.506 306 F N 1.357 121.363 119.950 0.094 0.000 2.765 306 F HA 0.048 4.575 4.527 0.000 0.000 0.302 306 F C 2.335 178.111 175.800 -0.040 0.000 1.111 306 F CA -0.062 58.018 58.000 0.134 0.000 1.359 306 F CB -0.039 39.046 39.000 0.140 0.000 1.097 306 F HN 0.257 nan 8.300 nan 0.000 0.577 307 T N 0.256 114.815 114.554 0.007 0.000 2.685 307 T HA -0.274 4.076 4.350 0.000 0.000 0.268 307 T C 2.161 176.772 174.700 -0.149 0.000 1.034 307 T CA 1.732 63.797 62.100 -0.058 0.000 1.149 307 T CB -0.337 68.476 68.868 -0.091 0.000 0.860 307 T HN 0.344 nan 8.240 nan 0.000 0.449 308 A N -0.255 122.325 122.820 -0.400 0.000 2.307 308 A HA 0.259 4.579 4.320 0.000 0.000 0.218 308 A C 0.524 177.912 177.584 -0.326 0.000 1.228 308 A CA 0.019 51.805 52.037 -0.419 0.000 0.857 308 A CB -0.263 18.420 19.000 -0.529 0.000 0.897 308 A HN 0.584 nan 8.150 nan 0.000 0.495 309 Y N 0.003 120.348 120.300 0.074 0.000 2.696 309 Y HA 0.298 4.848 4.550 0.000 0.000 0.260 309 Y C 0.499 176.438 175.900 0.065 0.000 1.165 309 Y CA -1.578 56.569 58.100 0.078 0.000 1.189 309 Y CB -0.521 38.016 38.460 0.130 0.000 1.180 309 Y HN 0.413 nan 8.280 nan 0.000 0.538 310 E N 0.569 120.857 120.200 0.146 0.000 2.452 310 E HA 0.279 4.629 4.350 0.000 0.000 0.261 310 E C 1.316 177.962 176.600 0.077 0.000 0.987 310 E CA 1.364 57.821 56.400 0.095 0.000 0.926 310 E CB 0.217 29.950 29.700 0.056 0.000 0.934 310 E HN 0.662 nan 8.360 nan 0.000 0.452 311 G N 3.571 112.402 108.800 0.051 0.000 2.284 311 G HA2 -0.304 3.656 3.960 0.000 0.000 0.247 311 G HA3 -0.304 3.656 3.960 0.000 0.000 0.247 311 G C 0.034 174.948 174.900 0.023 0.000 1.012 311 G CA 0.354 45.471 45.100 0.029 0.000 0.618 311 G HN 0.603 nan 8.290 nan 0.000 0.521 312 E N 0.747 120.976 120.200 0.049 0.000 2.349 312 E HA 0.554 4.904 4.350 0.000 0.000 0.265 312 E C -0.283 176.313 176.600 -0.006 0.000 1.064 312 E CA 0.008 56.425 56.400 0.028 0.000 0.886 312 E CB 1.022 30.754 29.700 0.053 0.000 1.036 312 E HN 0.158 nan 8.360 nan 0.000 0.413 313 S N 1.772 117.451 115.700 -0.036 0.000 2.442 313 S HA 0.433 4.903 4.470 0.000 0.000 0.297 313 S C -0.331 174.224 174.600 -0.074 0.000 1.131 313 S CA -0.543 57.614 58.200 -0.071 0.000 1.092 313 S CB 0.321 63.461 63.200 -0.101 0.000 0.998 313 S HN 0.288 nan 8.310 nan 0.000 0.478 314 I N 3.599 124.139 120.570 -0.049 0.000 2.436 314 I HA 0.431 4.601 4.170 0.000 0.000 0.289 314 I C -0.690 175.388 176.117 -0.064 0.000 1.010 314 I CA -0.547 60.741 61.300 -0.020 0.000 1.098 314 I CB 1.585 39.636 38.000 0.084 0.000 1.266 314 I HN 0.457 nan 8.210 nan 0.000 0.434 315 I N 6.294 126.794 120.570 -0.117 0.000 2.342 315 I HA 0.159 4.329 4.170 0.000 0.000 0.291 315 I C -0.220 175.870 176.117 -0.046 0.000 1.010 315 I CA -0.675 60.517 61.300 -0.179 0.000 1.308 315 I CB 1.364 39.290 38.000 -0.124 0.000 1.400 315 I HN 0.369 nan 8.210 nan 0.000 0.488 316 L N 8.002 129.183 121.223 -0.070 0.000 2.407 316 L HA 0.428 4.768 4.340 0.000 0.000 0.282 316 L C 0.298 177.181 176.870 0.022 0.000 1.110 316 L CA 0.397 55.258 54.840 0.035 0.000 0.863 316 L CB -0.027 42.022 42.059 -0.018 0.000 1.207 316 L HN 0.682 nan 8.230 nan 0.000 0.454 317 A N 4.338 127.183 122.820 0.040 0.000 2.294 317 A HA 0.700 5.020 4.320 0.000 0.000 0.330 317 A C -0.604 176.997 177.584 0.027 0.000 1.133 317 A CA -0.691 51.367 52.037 0.036 0.000 0.836 317 A CB 0.837 19.849 19.000 0.020 0.000 1.190 317 A HN 0.706 nan 8.150 nan 0.000 0.492 318 N N -0.739 117.987 118.700 0.043 0.000 2.296 318 N HA 0.371 5.111 4.740 0.000 0.000 0.294 318 N C 0.173 175.696 175.510 0.023 0.000 1.033 318 N CA 0.137 53.217 53.050 0.049 0.000 0.839 318 N CB 1.943 40.518 38.487 0.146 0.000 1.395 318 N HN 0.468 nan 8.380 nan 0.000 0.479 319 S N 1.423 117.122 115.700 -0.002 0.000 2.540 319 S HA 0.392 4.862 4.470 0.000 0.000 0.222 319 S C 0.516 175.103 174.600 -0.023 0.000 1.008 319 S CA -0.286 57.907 58.200 -0.012 0.000 0.939 319 S CB 0.115 63.307 63.200 -0.014 0.000 0.865 319 S HN 0.655 nan 8.310 nan 0.000 0.499 320 A N 1.619 124.418 122.820 -0.034 0.000 2.320 320 A HA 0.701 5.021 4.320 0.000 0.000 0.287 320 A C 0.763 178.303 177.584 -0.075 0.000 1.181 320 A CA -0.147 51.855 52.037 -0.058 0.000 0.831 320 A CB -0.087 18.862 19.000 -0.085 0.000 1.102 320 A HN 0.518 nan 8.150 nan 0.000 0.513 321 G N -0.295 108.466 108.800 -0.065 0.000 2.569 321 G HA2 0.412 4.372 3.960 0.000 0.000 0.249 321 G HA3 0.412 4.372 3.960 0.000 0.000 0.249 321 G C -0.380 174.460 174.900 -0.101 0.000 1.216 321 G CA -0.084 44.974 45.100 -0.071 0.000 0.845 321 G HN 1.111 nan 8.290 nan 0.000 0.568 322 c N 1.046 119.581 118.600 -0.108 0.000 2.547 322 c HA 0.647 5.217 4.570 0.000 0.000 0.327 322 c C 0.998 175.020 174.090 -0.113 0.000 1.076 322 c CA 0.396 56.647 56.329 -0.129 0.000 1.390 322 c CB -0.558 41.847 42.510 -0.176 0.000 1.918 322 c HN 1.974 nan 8.230 nan 0.000 0.438 323 G N 4.136 112.883 108.800 -0.088 0.000 2.221 323 G HA2 0.322 4.282 3.960 0.000 0.000 0.265 323 G HA3 0.322 4.282 3.960 0.000 0.000 0.265 323 G C 0.639 175.502 174.900 -0.062 0.000 1.041 323 G CA 0.632 45.687 45.100 -0.074 0.000 0.807 323 G HN 2.474 nan 8.290 nan 0.000 0.502 324 G N -1.433 107.334 108.800 -0.055 0.000 2.369 324 G HA2 0.446 4.407 3.960 0.000 0.000 0.307 324 G HA3 0.446 4.407 3.960 0.000 0.000 0.307 324 G C -0.869 174.004 174.900 -0.045 0.000 1.327 324 G CA -0.067 45.005 45.100 -0.046 0.000 0.963 324 G HN 0.416 nan 8.290 nan 0.000 0.590 325 D N -0.030 120.347 120.400 -0.037 0.000 2.357 325 D HA 0.402 5.042 4.640 0.000 0.000 0.242 325 D C 1.401 177.681 176.300 -0.034 0.000 1.153 325 D CA 0.316 54.295 54.000 -0.034 0.000 0.918 325 D CB 1.515 42.298 40.800 -0.028 0.000 1.181 325 D HN 0.947 nan 8.370 nan 0.000 0.435 326 V N 0.070 119.966 119.914 -0.030 0.000 2.843 326 V HA 0.121 4.242 4.120 0.000 0.000 0.305 326 V C 0.491 176.572 176.094 -0.023 0.000 1.065 326 V CA -0.718 61.569 62.300 -0.022 0.000 1.116 326 V CB 0.629 32.446 31.823 -0.011 0.000 0.968 326 V HN 0.400 nan 8.190 nan 0.000 0.487 327 N N 4.095 122.783 118.700 -0.020 0.000 2.426 327 N HA 0.391 5.131 4.740 0.000 0.000 0.257 327 N C -1.801 173.678 175.510 -0.051 0.000 1.002 327 N CA -2.351 50.678 53.050 -0.033 0.000 0.942 327 N CB 1.623 40.093 38.487 -0.028 0.000 1.112 327 N HN 0.368 nan 8.380 nan 0.000 0.499 328 P HA -0.142 nan 4.420 nan 0.000 0.217 328 P C 0.369 177.592 177.300 -0.128 0.000 1.148 328 P CA 1.439 64.495 63.100 -0.075 0.000 0.834 328 P CB 0.398 32.060 31.700 -0.063 0.000 0.783 329 E N -1.620 118.491 120.200 -0.148 0.000 2.371 329 E HA -0.034 4.316 4.350 0.000 0.000 0.194 329 E C 1.378 177.743 176.600 -0.392 0.000 1.012 329 E CA 1.355 57.613 56.400 -0.237 0.000 0.860 329 E CB 0.028 29.620 29.700 -0.181 0.000 0.811 329 E HN 0.448 nan 8.360 nan 0.000 0.502 330 T N -0.956 113.441 114.554 -0.261 0.000 3.216 330 T HA -0.062 4.288 4.350 0.000 0.000 0.167 330 T C 1.355 176.108 174.700 0.088 0.000 0.905 330 T CA 0.190 62.174 62.100 -0.193 0.000 1.042 330 T CB -0.571 68.373 68.868 0.125 0.000 1.787 330 T HN -0.033 nan 8.240 nan 0.000 0.355 331 D N 1.952 122.472 120.400 0.200 0.000 2.363 331 D HA 0.189 4.829 4.640 0.000 0.000 0.220 331 D C 1.825 178.220 176.300 0.158 0.000 0.994 331 D CA 0.751 54.902 54.000 0.250 0.000 0.890 331 D CB -0.436 40.458 40.800 0.156 0.000 0.906 331 D HN 0.589 nan 8.370 nan 0.000 0.530 332 A N 0.095 122.952 122.820 0.061 0.000 2.216 332 A HA -0.059 4.261 4.320 0.000 0.000 0.214 332 A C 0.741 178.358 177.584 0.056 0.000 1.160 332 A CA 0.144 52.203 52.037 0.037 0.000 0.725 332 A CB -0.318 18.674 19.000 -0.012 0.000 0.784 332 A HN 0.191 nan 8.150 nan 0.000 0.472 333 N N -0.307 118.439 118.700 0.076 0.000 2.321 333 N HA 0.443 5.183 4.740 0.000 0.000 0.299 333 N C -0.059 175.662 175.510 0.352 0.000 1.048 333 N CA -0.576 52.546 53.050 0.119 0.000 0.836 333 N CB 1.841 40.232 38.487 -0.160 0.000 1.269 333 N HN -0.043 nan 8.380 nan 0.000 0.486 334 I N 0.194 120.939 120.570 0.290 0.000 3.393 334 I HA 0.250 4.420 4.170 0.000 0.000 0.250 334 I C 0.896 177.182 176.117 0.282 0.000 1.122 334 I CA 0.957 62.399 61.300 0.237 0.000 1.484 334 I CB -0.321 37.675 38.000 -0.008 0.000 1.468 334 I HN 0.619 nan 8.210 nan 0.000 0.461 335 M N -0.525 119.133 119.600 0.097 0.000 3.008 335 M HA 0.500 4.980 4.480 0.000 0.000 0.271 335 M C -1.220 174.792 176.300 -0.481 0.000 1.265 335 M CA -0.742 54.534 55.300 -0.040 0.000 0.817 335 M CB 3.067 35.510 32.600 -0.262 0.000 1.638 335 M HN -0.037 nan 8.290 nan 0.000 0.479 336 Q N 1.162 120.546 119.800 -0.694 0.000 2.321 336 Q HA 0.573 4.913 4.340 0.000 0.000 0.270 336 Q C -2.243 173.402 176.000 -0.591 0.000 1.032 336 Q CA -0.528 54.777 55.803 -0.830 0.000 0.784 336 Q CB 1.990 30.000 28.738 -1.214 0.000 1.264 336 Q HN 0.669 nan 8.270 nan 0.000 0.448 337 F N 2.223 122.043 119.950 -0.217 0.000 2.394 337 F HA 0.479 5.006 4.527 0.000 0.000 0.340 337 F C 0.344 176.011 175.800 -0.221 0.000 1.105 337 F CA -0.463 57.404 58.000 -0.220 0.000 1.124 337 F CB 1.057 39.911 39.000 -0.243 0.000 1.145 337 F HN 0.312 nan 8.300 nan 0.000 0.505 338 R N 1.981 122.463 120.500 -0.030 0.000 2.337 338 R HA 0.454 4.794 4.340 0.000 0.000 0.319 338 R C -1.128 175.112 176.300 -0.099 0.000 0.954 338 R CA -0.666 55.394 56.100 -0.067 0.000 0.840 338 R CB 1.654 31.912 30.300 -0.072 0.000 1.164 338 R HN 0.437 nan 8.270 nan 0.000 0.472 339 V N 2.948 122.805 119.914 -0.095 0.000 2.052 339 V HA 0.033 4.153 4.120 0.000 0.000 0.281 339 V C 1.071 177.155 176.094 -0.017 0.000 1.668 339 V CA 0.377 62.623 62.300 -0.091 0.000 1.621 339 V CB -0.395 31.422 31.823 -0.009 0.000 1.488 339 V HN 0.935 nan 8.190 nan 0.000 0.513 340 T N -2.202 112.343 114.554 -0.016 0.000 3.058 340 T HA 0.215 4.565 4.350 0.000 0.000 0.278 340 T C 0.476 175.193 174.700 0.027 0.000 0.974 340 T CA -0.358 61.745 62.100 0.006 0.000 0.893 340 T CB 0.208 69.070 68.868 -0.009 0.000 1.138 340 T HN 0.399 nan 8.240 nan 0.000 0.529 341 K N 3.013 123.440 120.400 0.045 0.000 2.297 341 K HA 0.384 4.704 4.320 0.000 0.000 0.286 341 K C -2.709 173.940 176.600 0.080 0.000 1.053 341 K CA -2.142 54.190 56.287 0.076 0.000 0.940 341 K CB 0.513 33.083 32.500 0.117 0.000 1.019 341 K HN 0.043 nan 8.250 nan 0.000 0.475 342 P HA -0.032 nan 4.420 nan 0.000 0.268 342 P C -0.652 176.693 177.300 0.075 0.000 1.205 342 P CA -0.034 63.101 63.100 0.059 0.000 0.771 342 P CB 0.413 32.142 31.700 0.047 0.000 0.858 343 L N 1.875 123.131 121.223 0.055 0.000 2.584 343 L HA 0.004 4.344 4.340 0.000 0.000 0.272 343 L C 1.654 178.556 176.870 0.053 0.000 1.195 343 L CA 0.067 54.933 54.840 0.044 0.000 0.920 343 L CB 0.088 42.150 42.059 0.006 0.000 1.173 343 L HN 0.479 nan 8.230 nan 0.000 0.489 344 A N 4.158 127.030 122.820 0.087 0.000 2.016 344 A HA 0.013 4.333 4.320 0.000 0.000 0.217 344 A C 0.686 178.302 177.584 0.053 0.000 1.162 344 A CA 0.882 52.974 52.037 0.092 0.000 0.662 344 A CB 0.001 19.098 19.000 0.162 0.000 0.812 344 A HN 0.821 nan 8.150 nan 0.000 0.450 345 Q N -1.907 117.904 119.800 0.019 0.000 2.756 345 Q HA 0.332 4.672 4.340 0.000 0.000 0.295 345 Q C -1.065 174.901 176.000 -0.057 0.000 0.903 345 Q CA -0.995 54.802 55.803 -0.011 0.000 0.768 345 Q CB 0.572 29.311 28.738 0.003 0.000 1.472 345 Q HN 0.098 nan 8.270 nan 0.000 0.416 346 K N 0.977 121.345 120.400 -0.053 0.000 2.489 346 K HA -0.066 4.254 4.320 0.000 0.000 0.278 346 K C -0.494 176.036 176.600 -0.116 0.000 1.000 346 K CA 0.121 56.366 56.287 -0.070 0.000 1.012 346 K CB 0.379 32.849 32.500 -0.051 0.000 0.903 346 K HN 0.590 nan 8.250 nan 0.000 0.485 347 D N 4.418 124.736 120.400 -0.137 0.000 2.367 347 D HA -0.017 4.623 4.640 0.000 0.000 0.255 347 D C -0.154 176.071 176.300 -0.125 0.000 1.300 347 D CA 0.378 54.270 54.000 -0.179 0.000 0.959 347 D CB 0.466 41.164 40.800 -0.169 0.000 1.064 347 D HN 0.491 nan 8.370 nan 0.000 0.509 348 E N 1.347 121.477 120.200 -0.117 0.000 2.444 348 E HA 0.036 4.386 4.350 0.000 0.000 0.191 348 E C 0.561 177.115 176.600 -0.076 0.000 1.041 348 E CA -0.211 56.141 56.400 -0.080 0.000 0.883 348 E CB 0.294 29.959 29.700 -0.059 0.000 1.024 348 E HN 0.444 nan 8.360 nan 0.000 0.470 349 S N 0.758 116.398 115.700 -0.101 0.000 2.614 349 S HA 0.388 4.859 4.470 0.000 0.000 0.265 349 S C 0.312 174.869 174.600 -0.071 0.000 1.303 349 S CA -0.745 57.404 58.200 -0.086 0.000 1.000 349 S CB 1.582 64.715 63.200 -0.111 0.000 0.935 349 S HN -0.026 nan 8.310 nan 0.000 0.551 350 R N 0.586 121.053 120.500 -0.056 0.000 2.854 350 R HA 0.429 4.769 4.340 0.000 0.000 0.271 350 R C -0.822 175.449 176.300 -0.048 0.000 0.994 350 R CA -0.807 55.264 56.100 -0.049 0.000 0.945 350 R CB 1.686 31.964 30.300 -0.036 0.000 1.194 350 R HN 0.940 nan 8.270 nan 0.000 0.476 351 K N 0.671 121.040 120.400 -0.051 0.000 2.800 351 K HA 0.339 4.659 4.320 0.000 0.000 0.185 351 K C -2.182 174.380 176.600 -0.064 0.000 1.082 351 K CA -1.377 54.878 56.287 -0.053 0.000 0.978 351 K CB 0.565 33.033 32.500 -0.052 0.000 1.364 351 K HN 0.211 nan 8.250 nan 0.000 0.592 352 P HA 0.034 nan 4.420 nan 0.000 0.269 352 P C 0.102 177.323 177.300 -0.130 0.000 1.215 352 P CA -0.373 62.679 63.100 -0.079 0.000 0.780 352 P CB 1.465 33.144 31.700 -0.035 0.000 0.898 353 K N 1.601 121.854 120.400 -0.245 0.000 2.076 353 K HA -0.016 4.304 4.320 0.000 0.000 0.204 353 K C 0.089 176.482 176.600 -0.344 0.000 1.051 353 K CA 1.169 57.231 56.287 -0.375 0.000 0.949 353 K CB -0.583 31.537 32.500 -0.632 0.000 0.726 353 K HN 0.394 nan 8.250 nan 0.000 0.443 354 Y N 1.150 121.438 120.300 -0.021 0.000 2.404 354 Y HA 0.257 4.807 4.550 0.000 0.000 0.344 354 Y C 0.836 176.715 175.900 -0.035 0.000 0.970 354 Y CA -0.460 57.626 58.100 -0.024 0.000 1.180 354 Y CB 0.818 39.277 38.460 -0.002 0.000 1.138 354 Y HN -0.115 nan 8.280 nan 0.000 0.510 355 L N 1.820 123.087 121.223 0.074 0.000 2.526 355 L HA 0.605 4.945 4.340 0.000 0.000 0.210 355 L C 0.762 177.639 176.870 0.012 0.000 1.048 355 L CA 0.246 55.096 54.840 0.016 0.000 0.852 355 L CB 0.354 42.392 42.059 -0.035 0.000 1.128 355 L HN 0.634 nan 8.230 nan 0.000 0.482 356 A N -0.732 122.083 122.820 -0.009 0.000 2.586 356 A HA 0.498 4.818 4.320 0.000 0.000 0.290 356 A C -0.847 176.725 177.584 -0.019 0.000 1.086 356 A CA -0.264 51.771 52.037 -0.004 0.000 0.665 356 A CB 1.045 20.045 19.000 -0.001 0.000 1.279 356 A HN -0.078 nan 8.150 nan 0.000 0.423 357 S N -0.271 115.451 115.700 0.036 0.000 2.562 357 S HA 0.476 4.946 4.470 0.000 0.000 0.281 357 S C -0.472 174.164 174.600 0.060 0.000 1.333 357 S CA 0.040 58.290 58.200 0.083 0.000 1.052 357 S CB -0.196 63.071 63.200 0.112 0.000 0.884 357 S HN 0.506 nan 8.310 nan 0.000 0.506 358 Y N 4.420 124.734 120.300 0.024 0.000 2.511 358 Y HA 0.229 4.779 4.550 0.000 0.000 0.332 358 Y C -1.202 174.677 175.900 -0.035 0.000 1.177 358 Y CA -1.297 56.785 58.100 -0.029 0.000 1.422 358 Y CB 0.357 38.796 38.460 -0.035 0.000 1.271 358 Y HN 0.625 nan 8.280 nan 0.000 0.550 359 P HA -0.202 nan 4.420 nan 0.000 0.218 359 P C 1.348 178.624 177.300 -0.040 0.000 1.148 359 P CA 2.054 65.031 63.100 -0.203 0.000 0.822 359 P CB 0.102 31.211 31.700 -0.986 0.000 0.784 360 S N -1.489 114.215 115.700 0.006 0.000 2.507 360 S HA -0.079 4.391 4.470 0.000 0.000 0.235 360 S C 1.821 176.455 174.600 0.055 0.000 0.988 360 S CA 0.733 58.942 58.200 0.015 0.000 0.944 360 S CB -1.621 61.567 63.200 -0.019 0.000 0.762 360 S HN -0.035 nan 8.310 nan 0.000 0.526 361 V N 1.474 121.450 119.914 0.102 0.000 2.720 361 V HA -0.116 4.004 4.120 0.000 0.000 0.256 361 V C 1.418 177.627 176.094 0.191 0.000 1.082 361 V CA 1.249 63.622 62.300 0.122 0.000 1.101 361 V CB -0.903 31.003 31.823 0.137 0.000 0.693 361 V HN 0.622 nan 8.190 nan 0.000 0.479 362 Q N 0.850 120.751 119.800 0.167 0.000 2.352 362 Q HA 0.157 4.497 4.340 0.000 0.000 0.260 362 Q C 0.228 176.316 176.000 0.147 0.000 0.976 362 Q CA 0.028 55.912 55.803 0.136 0.000 0.881 362 Q CB 0.411 29.219 28.738 0.118 0.000 1.235 362 Q HN 0.667 nan 8.270 nan 0.000 0.419 363 H N 0.088 119.186 119.070 0.047 0.000 2.674 363 H HA 0.306 4.862 4.556 0.000 0.000 0.235 363 H C -0.809 174.541 175.328 0.037 0.000 1.330 363 H CA -0.473 55.595 56.048 0.033 0.000 1.052 363 H CB 0.241 30.017 29.762 0.023 0.000 1.954 363 H HN 0.431 nan 8.280 nan 0.000 0.566 364 E N 1.796 121.962 120.200 -0.057 0.000 2.354 364 E HA 0.101 4.451 4.350 0.000 0.000 0.269 364 E C 0.474 177.086 176.600 0.020 0.000 1.036 364 E CA -0.501 55.871 56.400 -0.046 0.000 0.876 364 E CB 1.829 31.514 29.700 -0.026 0.000 1.009 364 E HN 0.341 nan 8.360 nan 0.000 0.416 365 R N 2.889 123.404 120.500 0.024 0.000 2.489 365 R HA 0.038 4.378 4.340 0.000 0.000 0.287 365 R C -0.168 176.160 176.300 0.047 0.000 1.053 365 R CA -0.318 55.806 56.100 0.041 0.000 1.036 365 R CB 0.233 30.556 30.300 0.037 0.000 0.966 365 R HN 0.365 nan 8.270 nan 0.000 0.432 366 I N 5.265 125.867 120.570 0.052 0.000 2.347 366 I HA -0.039 4.131 4.170 0.000 0.000 0.294 366 I C 1.375 177.527 176.117 0.058 0.000 1.090 366 I CA 0.266 61.603 61.300 0.062 0.000 1.314 366 I CB 0.856 38.892 38.000 0.060 0.000 1.423 366 I HN 0.643 nan 8.210 nan 0.000 0.503 367 Q N 5.515 125.356 119.800 0.068 0.000 2.187 367 Q HA -0.023 4.317 4.340 0.000 0.000 0.199 367 Q C 0.149 176.178 176.000 0.048 0.000 0.957 367 Q CA 1.428 57.264 55.803 0.056 0.000 0.857 367 Q CB 0.312 29.089 28.738 0.065 0.000 0.929 367 Q HN 0.708 nan 8.270 nan 0.000 0.453 368 N N -1.249 117.490 118.700 0.065 0.000 2.504 368 N HA 0.338 5.078 4.740 0.000 0.000 0.268 368 N C -1.978 173.572 175.510 0.067 0.000 1.184 368 N CA -0.505 52.573 53.050 0.046 0.000 0.875 368 N CB 1.194 39.696 38.487 0.025 0.000 1.630 368 N HN 0.083 nan 8.380 nan 0.000 0.486 369 I N 1.947 122.534 120.570 0.028 0.000 2.410 369 I HA 0.427 4.597 4.170 0.000 0.000 0.286 369 I C 0.084 176.169 176.117 -0.054 0.000 1.009 369 I CA -0.622 60.693 61.300 0.025 0.000 1.111 369 I CB 1.619 39.633 38.000 0.023 0.000 1.262 369 I HN 0.215 nan 8.210 nan 0.000 0.443 370 R N 3.657 124.079 120.500 -0.131 0.000 2.346 370 R HA 0.528 4.868 4.340 0.000 0.000 0.311 370 R C -0.711 175.437 176.300 -0.253 0.000 0.983 370 R CA -0.451 55.462 56.100 -0.312 0.000 0.880 370 R CB 1.903 31.737 30.300 -0.777 0.000 1.100 370 R HN 0.470 nan 8.270 nan 0.000 0.453 371 T N 4.855 119.294 114.554 -0.192 0.000 2.767 371 T HA 0.447 4.797 4.350 0.000 0.000 0.284 371 T C -0.437 174.181 174.700 -0.137 0.000 0.973 371 T CA -0.438 61.587 62.100 -0.125 0.000 0.996 371 T CB 0.577 69.403 68.868 -0.069 0.000 0.927 371 T HN 0.250 nan 8.240 nan 0.000 0.456 372 L N 4.018 125.180 121.223 -0.100 0.000 2.410 372 L HA 0.576 4.916 4.340 0.000 0.000 0.270 372 L C -0.102 176.801 176.870 0.055 0.000 0.983 372 L CA -1.068 53.756 54.840 -0.027 0.000 0.822 372 L CB 2.039 44.062 42.059 -0.061 0.000 1.285 372 L HN 0.545 nan 8.230 nan 0.000 0.409 373 K N 3.604 124.058 120.400 0.090 0.000 2.164 373 K HA 0.731 5.051 4.320 0.000 0.000 0.258 373 K C -1.292 175.368 176.600 0.101 0.000 0.951 373 K CA -0.705 55.641 56.287 0.098 0.000 0.844 373 K CB 1.885 34.479 32.500 0.156 0.000 1.099 373 K HN 0.489 nan 8.250 nan 0.000 0.435 374 L N 3.089 124.358 121.223 0.077 0.000 2.255 374 L HA 0.585 4.925 4.340 0.000 0.000 0.289 374 L C -0.136 176.739 176.870 0.008 0.000 1.046 374 L CA -0.374 54.464 54.840 -0.003 0.000 0.816 374 L CB 1.008 43.020 42.059 -0.078 0.000 1.197 374 L HN 1.037 nan 8.230 nan 0.000 0.427 375 A N 2.774 125.583 122.820 -0.018 0.000 4.504 375 A HA 1.031 5.351 4.320 0.000 0.000 0.202 375 A C -0.209 177.352 177.584 -0.038 0.000 0.770 375 A CA -0.046 51.995 52.037 0.006 0.000 0.714 375 A CB 1.273 20.298 19.000 0.041 0.000 1.741 375 A HN 0.737 nan 8.150 nan 0.000 0.888 376 G N -2.657 106.124 108.800 -0.032 0.000 2.337 376 G HA2 0.583 4.543 3.960 0.000 0.000 0.298 376 G HA3 0.583 4.543 3.960 0.000 0.000 0.298 376 G C -0.712 174.162 174.900 -0.044 0.000 1.335 376 G CA 0.831 45.895 45.100 -0.059 0.000 0.875 376 G HN 1.640 nan 8.290 nan 0.000 0.579 377 T N -1.644 112.873 114.554 -0.061 0.000 2.618 377 T HA 0.698 5.049 4.350 0.000 0.000 0.293 377 T C -1.553 173.124 174.700 -0.038 0.000 1.093 377 T CA -0.089 61.985 62.100 -0.042 0.000 1.061 377 T CB 1.674 70.515 68.868 -0.045 0.000 1.498 377 T HN 0.844 nan 8.240 nan 0.000 0.494 378 Q N 1.248 121.037 119.800 -0.018 0.000 2.356 378 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 378 Q C -1.232 174.778 176.000 0.016 0.000 1.058 378 Q CA -0.824 54.983 55.803 0.007 0.000 0.802 378 Q CB 1.503 30.250 28.738 0.015 0.000 1.303 378 Q HN 0.801 nan 8.270 nan 0.000 0.444 379 D N 1.130 121.567 120.400 0.062 0.000 2.478 379 D HA -0.045 4.595 4.640 0.000 0.000 0.269 379 D C 0.714 177.015 176.300 0.001 0.000 1.232 379 D CA -0.128 53.916 54.000 0.072 0.000 1.059 379 D CB 0.438 41.372 40.800 0.224 0.000 1.104 379 D HN 0.731 nan 8.370 nan 0.000 0.566 380 E N -1.252 118.867 120.200 -0.135 0.000 2.409 380 E HA -0.207 4.143 4.350 0.000 0.000 0.198 380 E C 0.609 177.017 176.600 -0.320 0.000 1.024 380 E CA 0.892 57.122 56.400 -0.282 0.000 0.861 380 E CB -0.557 28.877 29.700 -0.444 0.000 0.788 380 E HN 0.529 nan 8.360 nan 0.000 0.521 381 Y N 0.028 120.358 120.300 0.051 0.000 2.458 381 Y HA 0.366 4.916 4.550 0.000 0.000 0.256 381 Y C 1.654 177.577 175.900 0.039 0.000 1.159 381 Y CA 0.033 58.157 58.100 0.040 0.000 1.261 381 Y CB 1.067 39.551 38.460 0.040 0.000 1.119 381 Y HN 0.200 nan 8.280 nan 0.000 0.524 382 G N 0.727 109.616 108.800 0.148 0.000 2.157 382 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 382 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 382 G C 0.304 175.273 174.900 0.116 0.000 0.979 382 G CA -0.364 44.800 45.100 0.105 0.000 0.650 382 G HN 0.319 nan 8.290 nan 0.000 0.529 383 R N 1.119 121.721 120.500 0.170 0.000 2.459 383 R HA 0.473 4.813 4.340 0.000 0.000 0.281 383 R C -2.291 174.089 176.300 0.134 0.000 1.050 383 R CA -1.584 54.616 56.100 0.166 0.000 1.055 383 R CB 0.853 31.299 30.300 0.243 0.000 1.045 383 R HN 0.142 nan 8.270 nan 0.000 0.495 384 P HA 0.046 nan 4.420 nan 0.000 0.276 384 P C -0.742 176.550 177.300 -0.012 0.000 1.235 384 P CA -0.115 63.004 63.100 0.032 0.000 0.772 384 P CB 0.915 32.627 31.700 0.020 0.000 0.871 385 V N 5.079 124.904 119.914 -0.148 0.000 2.357 385 V HA 0.292 4.412 4.120 0.000 0.000 0.284 385 V C 0.535 176.479 176.094 -0.250 0.000 1.018 385 V CA -0.681 61.384 62.300 -0.391 0.000 0.841 385 V CB 1.196 32.688 31.823 -0.552 0.000 0.991 385 V HN 0.395 nan 8.190 nan 0.000 0.437 386 L N 6.090 127.177 121.223 -0.225 0.000 2.312 386 L HA 0.598 4.938 4.340 0.000 0.000 0.281 386 L C -0.518 176.263 176.870 -0.148 0.000 1.070 386 L CA -0.170 54.566 54.840 -0.174 0.000 0.805 386 L CB 1.138 43.069 42.059 -0.213 0.000 1.174 386 L HN 0.434 nan 8.230 nan 0.000 0.434 387 L N 4.452 125.600 121.223 -0.125 0.000 2.401 387 L HA 0.510 4.850 4.340 0.000 0.000 0.266 387 L C -0.766 176.045 176.870 -0.098 0.000 0.991 387 L CA -0.703 54.073 54.840 -0.107 0.000 0.818 387 L CB 2.413 44.419 42.059 -0.090 0.000 1.321 387 L HN 0.454 nan 8.230 nan 0.000 0.413 388 L N 3.142 124.294 121.223 -0.119 0.000 2.281 388 L HA 0.312 4.652 4.340 0.000 0.000 0.285 388 L C 0.497 177.372 176.870 0.008 0.000 1.074 388 L CA -0.306 54.477 54.840 -0.095 0.000 0.817 388 L CB 0.446 42.290 42.059 -0.358 0.000 1.168 388 L HN 0.696 nan 8.230 nan 0.000 0.434 389 N N 2.933 121.670 118.700 0.061 0.000 2.708 389 N HA -0.252 4.488 4.740 0.000 0.000 0.249 389 N C 0.169 175.685 175.510 0.009 0.000 1.097 389 N CA 0.707 53.788 53.050 0.053 0.000 0.710 389 N CB -0.934 37.599 38.487 0.076 0.000 1.032 389 N HN 0.758 nan 8.380 nan 0.000 0.551 390 N N -2.169 116.525 118.700 -0.009 0.000 2.693 390 N HA -0.229 4.511 4.740 0.000 0.000 0.249 390 N C -1.005 174.477 175.510 -0.047 0.000 1.119 390 N CA 1.208 54.240 53.050 -0.030 0.000 0.717 390 N CB -0.338 38.135 38.487 -0.023 0.000 1.071 390 N HN 0.465 nan 8.380 nan 0.000 0.555 391 K N 0.843 121.212 120.400 -0.052 0.000 2.164 391 K HA 0.382 4.702 4.320 0.000 0.000 0.258 391 K C 0.793 177.333 176.600 -0.101 0.000 0.951 391 K CA -0.630 55.609 56.287 -0.080 0.000 0.844 391 K CB 1.582 34.044 32.500 -0.064 0.000 1.099 391 K HN -0.020 nan 8.250 nan 0.000 0.435 392 R N 0.938 121.339 120.500 -0.166 0.000 2.531 392 R HA 0.071 4.411 4.340 0.000 0.000 0.273 392 R C 1.517 177.752 176.300 -0.108 0.000 1.070 392 R CA -0.366 55.634 56.100 -0.167 0.000 1.112 392 R CB 0.369 30.437 30.300 -0.387 0.000 1.049 392 R HN 0.835 nan 8.270 nan 0.000 0.508 393 W N 4.743 125.970 121.300 -0.122 0.000 2.304 393 W HA -0.283 4.377 4.660 0.000 0.000 0.315 393 W C 1.409 177.921 176.519 -0.012 0.000 1.233 393 W CA 2.312 59.623 57.345 -0.057 0.000 1.261 393 W CB -0.090 29.374 29.460 0.006 0.000 1.150 393 W HN 0.766 nan 8.180 nan 0.000 0.494 394 H N -0.444 118.590 119.070 -0.060 0.000 2.555 394 H HA 0.073 4.629 4.556 0.000 0.000 0.269 394 H C -0.221 175.032 175.328 -0.126 0.000 0.988 394 H CA 0.533 56.493 56.048 -0.147 0.000 1.178 394 H CB -0.715 29.093 29.762 0.077 0.000 1.373 394 H HN -0.054 nan 8.280 nan 0.000 0.588 395 D N 3.284 123.461 120.400 -0.371 0.000 2.368 395 D HA 0.148 4.788 4.640 0.000 0.000 0.240 395 D C -2.024 174.190 176.300 -0.143 0.000 1.169 395 D CA -1.522 52.345 54.000 -0.221 0.000 0.906 395 D CB 0.637 41.306 40.800 -0.217 0.000 1.187 395 D HN 0.226 nan 8.370 nan 0.000 0.435 396 P HA -0.061 nan 4.420 nan 0.000 0.265 396 P C -0.154 177.102 177.300 -0.074 0.000 1.187 396 P CA -0.198 62.863 63.100 -0.064 0.000 0.766 396 P CB 0.450 32.129 31.700 -0.036 0.000 0.820 397 V N 3.513 123.386 119.914 -0.068 0.000 2.694 397 V HA 0.002 4.123 4.120 0.000 0.000 0.306 397 V C 1.167 177.244 176.094 -0.028 0.000 1.054 397 V CA 1.748 64.020 62.300 -0.047 0.000 1.161 397 V CB 0.473 32.278 31.823 -0.031 0.000 0.916 397 V HN 0.904 nan 8.190 nan 0.000 0.490 398 T N 2.147 116.694 114.554 -0.011 0.000 2.964 398 T HA 0.311 4.661 4.350 0.000 0.000 0.250 398 T C 0.354 175.019 174.700 -0.058 0.000 0.982 398 T CA -0.210 61.871 62.100 -0.032 0.000 0.959 398 T CB 0.093 68.942 68.868 -0.032 0.000 1.141 398 T HN 0.570 nan 8.240 nan 0.000 0.494 399 E N 3.478 123.664 120.200 -0.023 0.000 1.963 399 E HA 0.383 4.733 4.350 0.000 0.000 0.274 399 E C -0.207 176.354 176.600 -0.066 0.000 1.061 399 E CA -0.065 56.268 56.400 -0.112 0.000 0.847 399 E CB 0.710 30.345 29.700 -0.110 0.000 1.083 399 E HN 0.520 nan 8.360 nan 0.000 0.402 400 T N 0.498 114.984 114.554 -0.113 0.000 3.514 400 T HA 0.342 4.692 4.350 0.000 0.000 0.259 400 T C -2.435 172.186 174.700 -0.132 0.000 1.466 400 T CA -2.059 59.990 62.100 -0.085 0.000 1.562 400 T CB 0.186 69.022 68.868 -0.053 0.000 0.924 400 T HN 0.077 nan 8.240 nan 0.000 0.678 401 P HA 0.221 nan 4.420 nan 0.000 0.269 401 P C -0.333 176.885 177.300 -0.137 0.000 1.209 401 P CA -0.285 62.631 63.100 -0.307 0.000 0.776 401 P CB 0.951 32.090 31.700 -0.934 0.000 0.876 402 K N 1.109 121.478 120.400 -0.052 0.000 2.205 402 K HA 0.247 4.567 4.320 0.000 0.000 0.279 402 K C 0.052 176.690 176.600 0.062 0.000 1.027 402 K CA -0.903 55.391 56.287 0.011 0.000 0.932 402 K CB 1.176 33.688 32.500 0.020 0.000 1.032 402 K HN 0.223 nan 8.250 nan 0.000 0.466 403 V N 2.660 122.618 119.914 0.074 0.000 2.694 403 V HA 0.028 4.148 4.120 0.000 0.000 0.306 403 V C 1.271 177.412 176.094 0.078 0.000 1.054 403 V CA 2.188 64.546 62.300 0.096 0.000 1.161 403 V CB 0.140 32.016 31.823 0.087 0.000 0.916 403 V HN 1.117 nan 8.190 nan 0.000 0.490 404 G N 3.760 112.605 108.800 0.075 0.000 2.205 404 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 404 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 404 G C 0.391 175.326 174.900 0.059 0.000 0.980 404 G CA 0.827 45.953 45.100 0.042 0.000 0.632 404 G HN 1.650 nan 8.290 nan 0.000 0.533 405 T N -1.334 113.283 114.554 0.105 0.000 2.934 405 T HA 0.658 5.008 4.350 0.000 0.000 0.283 405 T C -0.002 174.807 174.700 0.182 0.000 1.005 405 T CA 0.395 62.564 62.100 0.115 0.000 1.041 405 T CB 2.171 71.100 68.868 0.101 0.000 1.042 405 T HN 0.328 nan 8.240 nan 0.000 0.505 406 T N 2.531 117.170 114.554 0.141 0.000 2.794 406 T HA 0.485 4.835 4.350 0.000 0.000 0.280 406 T C -0.424 174.391 174.700 0.191 0.000 0.987 406 T CA -0.716 61.473 62.100 0.148 0.000 0.993 406 T CB 0.981 69.895 68.868 0.077 0.000 0.939 406 T HN 0.700 nan 8.240 nan 0.000 0.449 407 E N 1.884 122.246 120.200 0.270 0.000 2.312 407 E HA 0.517 4.867 4.350 0.000 0.000 0.267 407 E C -0.678 176.072 176.600 0.250 0.000 0.894 407 E CA -0.888 55.690 56.400 0.297 0.000 0.773 407 E CB 2.368 32.360 29.700 0.487 0.000 1.241 407 E HN 0.466 nan 8.360 nan 0.000 0.432 408 I N 1.584 122.293 120.570 0.232 0.000 2.331 408 I HA 0.238 4.408 4.170 0.000 0.000 0.292 408 I C -0.894 175.433 176.117 0.350 0.000 0.998 408 I CA -0.593 60.831 61.300 0.206 0.000 1.267 408 I CB 0.648 38.719 38.000 0.118 0.000 1.386 408 I HN 0.302 nan 8.210 nan 0.000 0.476 409 W N 4.405 125.663 121.300 -0.070 0.000 2.376 409 W HA 0.374 5.034 4.660 0.000 0.000 0.312 409 W C -0.138 176.326 176.519 -0.093 0.000 1.060 409 W CA -0.943 56.331 57.345 -0.118 0.000 1.221 409 W CB 1.498 30.831 29.460 -0.211 0.000 1.281 409 W HN 0.249 nan 8.180 nan 0.000 0.456 410 S N 4.526 120.275 115.700 0.082 0.000 2.423 410 S HA 0.496 4.966 4.470 0.000 0.000 0.317 410 S C -0.243 174.371 174.600 0.023 0.000 1.065 410 S CA -0.504 57.725 58.200 0.048 0.000 1.111 410 S CB 0.039 63.253 63.200 0.023 0.000 0.968 410 S HN 0.232 nan 8.310 nan 0.000 0.474 411 I N 4.286 124.894 120.570 0.063 0.000 2.307 411 I HA 0.348 4.518 4.170 0.000 0.000 0.289 411 I C -0.392 175.755 176.117 0.049 0.000 1.021 411 I CA -0.318 61.032 61.300 0.085 0.000 1.224 411 I CB 0.750 38.844 38.000 0.156 0.000 1.376 411 I HN 0.455 nan 8.210 nan 0.000 0.470 412 I N 6.392 126.949 120.570 -0.022 0.000 2.304 412 I HA 0.199 4.370 4.170 0.000 0.000 0.291 412 I C 0.067 176.192 176.117 0.014 0.000 1.018 412 I CA -0.250 60.959 61.300 -0.150 0.000 1.260 412 I CB 0.824 38.551 38.000 -0.455 0.000 1.390 412 I HN 0.505 nan 8.210 nan 0.000 0.475 413 N N 9.262 128.077 118.700 0.191 0.000 2.621 413 N HA 0.330 5.070 4.740 0.000 0.000 0.237 413 N C -2.087 173.646 175.510 0.372 0.000 0.997 413 N CA -2.301 50.907 53.050 0.264 0.000 0.918 413 N CB 1.403 40.056 38.487 0.277 0.000 1.122 413 N HN 0.245 nan 8.380 nan 0.000 0.510 414 P HA 0.074 nan 4.420 nan 0.000 0.255 414 P C 0.228 177.641 177.300 0.188 0.000 1.248 414 P CA 0.131 63.420 63.100 0.315 0.000 0.807 414 P CB -0.051 31.902 31.700 0.422 0.000 1.150 415 T N -2.432 112.239 114.554 0.196 0.000 2.770 415 T HA 0.273 4.623 4.350 0.000 0.000 0.281 415 T C 1.336 176.122 174.700 0.144 0.000 0.981 415 T CA -0.498 61.711 62.100 0.181 0.000 0.955 415 T CB 1.012 70.047 68.868 0.278 0.000 1.060 415 T HN -0.103 nan 8.240 nan 0.000 0.531 416 R N -0.245 120.326 120.500 0.118 0.000 2.276 416 R HA 0.249 4.590 4.340 0.000 0.000 0.203 416 R C 1.179 177.522 176.300 0.071 0.000 1.017 416 R CA 0.470 56.615 56.100 0.076 0.000 1.010 416 R CB -0.122 30.211 30.300 0.056 0.000 0.900 416 R HN 0.790 nan 8.270 nan 0.000 0.469 417 G N -0.757 108.094 108.800 0.084 0.000 2.658 417 G HA2 0.299 4.259 3.960 0.000 0.000 0.292 417 G HA3 0.299 4.259 3.960 0.000 0.000 0.292 417 G C -0.886 174.014 174.900 -0.000 0.000 1.320 417 G CA -0.477 44.632 45.100 0.016 0.000 0.933 417 G HN -0.151 nan 8.290 nan 0.000 0.476 418 T N 1.313 115.854 114.554 -0.021 0.000 2.907 418 T HA 0.343 4.693 4.350 0.000 0.000 0.298 418 T C -0.541 174.063 174.700 -0.159 0.000 1.017 418 T CA 0.282 62.380 62.100 -0.004 0.000 1.118 418 T CB 0.164 69.050 68.868 0.029 0.000 0.948 418 T HN 0.369 nan 8.240 nan 0.000 0.531 419 H N 3.656 122.797 119.070 0.119 0.000 2.589 419 H HA 0.268 4.824 4.556 0.000 0.000 0.335 419 H C -2.483 172.935 175.328 0.149 0.000 1.019 419 H CA -2.104 54.041 56.048 0.161 0.000 1.213 419 H CB 1.963 31.856 29.762 0.218 0.000 1.472 419 H HN 0.358 nan 8.280 nan 0.000 0.508 420 P HA 0.107 nan 4.420 nan 0.000 0.274 420 P C -0.084 177.419 177.300 0.340 0.000 1.470 420 P CA -0.334 62.917 63.100 0.251 0.000 1.001 420 P CB 0.287 32.112 31.700 0.208 0.000 1.332 421 I N 4.237 125.019 120.570 0.354 0.000 2.441 421 I HA 0.186 4.356 4.170 0.000 0.000 0.287 421 I C 0.747 177.150 176.117 0.476 0.000 1.049 421 I CA -0.174 61.370 61.300 0.406 0.000 1.381 421 I CB -0.241 38.010 38.000 0.418 0.000 1.409 421 I HN 0.456 nan 8.210 nan 0.000 0.523 422 H N 6.451 125.701 119.070 0.301 0.000 2.538 422 H HA 0.646 5.202 4.556 0.000 0.000 0.353 422 H C -1.533 174.005 175.328 0.350 0.000 1.109 422 H CA -0.667 55.564 56.048 0.305 0.000 1.192 422 H CB 1.390 31.281 29.762 0.215 0.000 1.555 422 H HN 0.314 nan 8.280 nan 0.000 0.518 423 L N 5.146 126.361 121.223 -0.013 0.000 2.307 423 L HA 0.308 4.648 4.340 0.000 0.000 0.284 423 L C 0.459 177.178 176.870 -0.252 0.000 1.023 423 L CA -0.361 54.462 54.840 -0.030 0.000 0.810 423 L CB 1.193 43.251 42.059 -0.002 0.000 1.231 423 L HN 0.759 nan 8.230 nan 0.000 0.423 424 H N 2.545 121.480 119.070 -0.225 0.000 2.671 424 H HA 0.171 4.727 4.556 0.000 0.000 0.372 424 H C 0.842 176.122 175.328 -0.081 0.000 1.227 424 H CA -0.168 55.847 56.048 -0.054 0.000 1.426 424 H CB 1.164 31.027 29.762 0.167 0.000 1.480 424 H HN 0.635 nan 8.280 nan 0.000 0.611 425 L N 0.325 121.569 121.223 0.034 0.000 3.159 425 L HA -0.311 4.029 4.340 0.000 0.000 0.370 425 L C -0.113 176.674 176.870 -0.139 0.000 1.458 425 L CA 2.258 57.012 54.840 -0.142 0.000 3.093 425 L CB -1.423 40.309 42.059 -0.546 0.000 1.152 425 L HN 0.445 nan 8.230 nan 0.000 0.779 426 V N -0.991 118.831 119.914 -0.153 0.000 2.966 426 V HA 0.882 5.002 4.120 0.000 0.000 0.317 426 V C 0.472 176.489 176.094 -0.127 0.000 1.070 426 V CA 0.041 62.219 62.300 -0.203 0.000 1.008 426 V CB 1.571 33.185 31.823 -0.349 0.000 1.070 426 V HN 0.867 nan 8.190 nan 0.000 0.457 427 S N 1.979 117.566 115.700 -0.188 0.000 2.621 427 S HA 0.928 5.398 4.470 0.000 0.000 0.302 427 S C -0.726 173.879 174.600 0.008 0.000 1.093 427 S CA -0.624 57.470 58.200 -0.177 0.000 1.017 427 S CB 1.579 64.676 63.200 -0.172 0.000 1.077 427 S HN 1.447 nan 8.310 nan 0.000 0.517 428 F N -1.502 118.563 119.950 0.191 0.000 2.650 428 F HA 0.787 5.314 4.527 0.000 0.000 0.320 428 F C -0.431 175.467 175.800 0.163 0.000 1.091 428 F CA -1.534 56.563 58.000 0.163 0.000 0.962 428 F CB 1.069 40.021 39.000 -0.079 0.000 1.363 428 F HN 0.524 nan 8.300 nan 0.000 0.482 429 R N 0.722 121.399 120.500 0.294 0.000 2.486 429 R HA 0.710 5.050 4.340 0.000 0.000 0.286 429 R C -1.356 175.051 176.300 0.177 0.000 0.999 429 R CA -1.142 54.979 56.100 0.034 0.000 0.993 429 R CB 2.097 32.317 30.300 -0.134 0.000 1.084 429 R HN 0.567 nan 8.270 nan 0.000 0.487 430 V N 4.870 124.850 119.914 0.110 0.000 2.432 430 V HA 0.103 4.223 4.120 0.000 0.000 0.275 430 V C 1.166 177.295 176.094 0.058 0.000 1.043 430 V CA -0.088 62.287 62.300 0.125 0.000 0.925 430 V CB 1.143 33.040 31.823 0.124 0.000 0.985 430 V HN 0.725 nan 8.190 nan 0.000 0.466 431 L N 3.000 124.257 121.223 0.056 0.000 2.189 431 L HA 0.295 4.635 4.340 0.000 0.000 0.199 431 L C 0.325 177.215 176.870 0.033 0.000 1.074 431 L CA 0.699 55.558 54.840 0.033 0.000 0.783 431 L CB 0.088 42.165 42.059 0.030 0.000 0.955 431 L HN 0.901 nan 8.230 nan 0.000 0.460 432 D N -2.170 118.256 120.400 0.043 0.000 2.764 432 D HA 0.328 4.969 4.640 0.000 0.000 0.293 432 D C -0.787 175.550 176.300 0.062 0.000 1.287 432 D CA -0.756 53.269 54.000 0.041 0.000 0.768 432 D CB 1.106 41.911 40.800 0.008 0.000 1.288 432 D HN -0.153 nan 8.370 nan 0.000 0.426 433 R N -0.546 119.995 120.500 0.068 0.000 2.750 433 R HA 0.812 5.152 4.340 0.000 0.000 0.281 433 R C -0.726 175.613 176.300 0.064 0.000 0.972 433 R CA -1.020 55.140 56.100 0.100 0.000 0.912 433 R CB 2.594 32.987 30.300 0.155 0.000 1.187 433 R HN 0.458 nan 8.270 nan 0.000 0.464 434 R N 2.500 123.057 120.500 0.094 0.000 2.533 434 R HA 0.367 4.707 4.340 0.000 0.000 0.288 434 R C -2.745 173.707 176.300 0.254 0.000 1.039 434 R CA -1.856 54.281 56.100 0.062 0.000 0.909 434 R CB 2.196 32.365 30.300 -0.218 0.000 1.195 434 R HN 0.361 nan 8.270 nan 0.000 0.438 435 P HA 0.182 nan 4.420 nan 0.000 0.275 435 P C -1.234 176.310 177.300 0.406 0.000 1.228 435 P CA -0.001 63.242 63.100 0.239 0.000 0.786 435 P CB 0.525 32.291 31.700 0.109 0.000 0.927 436 F N -0.743 119.297 119.950 0.149 0.000 2.650 436 F HA 0.567 5.094 4.527 0.000 0.000 0.320 436 F C -0.716 175.107 175.800 0.039 0.000 1.091 436 F CA -1.571 56.476 58.000 0.078 0.000 0.962 436 F CB 0.686 39.650 39.000 -0.061 0.000 1.363 436 F HN 0.053 nan 8.300 nan 0.000 0.482 437 D N 1.901 122.378 120.400 0.128 0.000 2.352 437 D HA 0.247 4.887 4.640 0.000 0.000 0.245 437 D C 1.014 177.363 176.300 0.081 0.000 1.224 437 D CA 0.172 54.199 54.000 0.045 0.000 0.879 437 D CB 0.545 41.409 40.800 0.107 0.000 1.057 437 D HN 0.642 nan 8.370 nan 0.000 0.491 438 I N 3.141 123.635 120.570 -0.127 0.000 2.163 438 I HA -0.247 3.923 4.170 0.000 0.000 0.240 438 I C 2.437 178.641 176.117 0.145 0.000 1.081 438 I CA 1.016 62.301 61.300 -0.025 0.000 1.353 438 I CB -0.164 37.757 38.000 -0.131 0.000 1.054 438 I HN 0.454 nan 8.210 nan 0.000 0.407 439 A N 1.058 123.922 122.820 0.074 0.000 1.892 439 A HA -0.314 4.006 4.320 0.000 0.000 0.218 439 A C 2.362 180.003 177.584 0.096 0.000 1.188 439 A CA 2.468 54.550 52.037 0.074 0.000 0.631 439 A CB -0.737 18.288 19.000 0.042 0.000 0.822 439 A HN 0.392 nan 8.150 nan 0.000 0.447 440 R N -1.965 118.603 120.500 0.113 0.000 2.096 440 R HA -0.174 4.166 4.340 0.000 0.000 0.235 440 R C 1.998 178.380 176.300 0.135 0.000 1.127 440 R CA 1.991 58.155 56.100 0.107 0.000 0.968 440 R CB -0.744 29.619 30.300 0.106 0.000 0.861 440 R HN 0.589 nan 8.270 nan 0.000 0.440 441 Y N 0.980 121.348 120.300 0.113 0.000 2.200 441 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 441 Y C 1.967 177.914 175.900 0.078 0.000 1.137 441 Y CA 1.967 60.134 58.100 0.112 0.000 1.163 441 Y CB -0.029 38.583 38.460 0.255 0.000 0.988 441 Y HN 0.214 nan 8.280 nan 0.000 0.518 442 Q N -0.588 119.286 119.800 0.124 0.000 2.119 442 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 442 Q C 2.046 178.018 176.000 -0.047 0.000 0.972 442 Q CA 1.690 57.509 55.803 0.026 0.000 0.847 442 Q CB -0.090 28.700 28.738 0.088 0.000 0.903 442 Q HN 0.410 nan 8.270 nan 0.000 0.433 443 E N 0.108 120.295 120.200 -0.022 0.000 2.112 443 E HA -0.094 4.257 4.350 0.000 0.000 0.190 443 E C 1.515 178.078 176.600 -0.062 0.000 0.979 443 E CA 1.506 57.888 56.400 -0.030 0.000 0.814 443 E CB 0.168 29.866 29.700 -0.004 0.000 0.762 443 E HN 0.244 nan 8.360 nan 0.000 0.460 444 S N -2.318 113.330 115.700 -0.087 0.000 2.687 444 S HA 0.345 4.815 4.470 0.000 0.000 0.247 444 S C 1.592 176.093 174.600 -0.165 0.000 1.050 444 S CA 0.312 58.455 58.200 -0.095 0.000 1.063 444 S CB 0.445 63.616 63.200 -0.049 0.000 1.039 444 S HN 0.519 nan 8.310 nan 0.000 0.580 445 G N 1.371 109.979 108.800 -0.320 0.000 2.196 445 G HA2 -0.282 3.678 3.960 0.000 0.000 0.268 445 G HA3 -0.282 3.678 3.960 0.000 0.000 0.268 445 G C -0.238 174.503 174.900 -0.264 0.000 0.975 445 G CA 0.573 45.364 45.100 -0.514 0.000 0.648 445 G HN 0.654 nan 8.290 nan 0.000 0.538 446 E N -0.559 119.587 120.200 -0.089 0.000 2.283 446 E HA 0.531 4.881 4.350 0.000 0.000 0.278 446 E C -0.345 176.336 176.600 0.134 0.000 1.027 446 E CA -0.845 55.566 56.400 0.019 0.000 0.843 446 E CB 1.633 31.335 29.700 0.003 0.000 1.062 446 E HN 0.127 nan 8.360 nan 0.000 0.401 447 L N 2.794 124.040 121.223 0.038 0.000 2.264 447 L HA 0.233 4.573 4.340 0.000 0.000 0.287 447 L C -0.705 176.009 176.870 -0.260 0.000 1.039 447 L CA 0.116 54.868 54.840 -0.147 0.000 0.829 447 L CB 1.112 42.965 42.059 -0.344 0.000 1.211 447 L HN 0.307 nan 8.230 nan 0.000 0.427 448 S N 4.160 119.777 115.700 -0.138 0.000 2.474 448 S HA 0.507 4.977 4.470 0.000 0.000 0.321 448 S C -0.810 173.764 174.600 -0.044 0.000 1.080 448 S CA -0.411 57.732 58.200 -0.094 0.000 1.106 448 S CB 0.183 63.398 63.200 0.024 0.000 0.984 448 S HN 0.379 nan 8.310 nan 0.000 0.464 449 Y N 2.372 122.747 120.300 0.125 0.000 2.346 449 Y HA 0.192 4.742 4.550 0.000 0.000 0.330 449 Y C 1.979 177.938 175.900 0.099 0.000 1.178 449 Y CA -0.255 57.923 58.100 0.131 0.000 1.331 449 Y CB 0.808 39.324 38.460 0.093 0.000 1.253 449 Y HN 0.697 nan 8.280 nan 0.000 0.529 450 T N -1.102 113.613 114.554 0.267 0.000 3.176 450 T HA 0.597 4.948 4.350 0.000 0.000 0.263 450 T C 0.399 175.170 174.700 0.117 0.000 1.021 450 T CA 0.118 62.307 62.100 0.148 0.000 0.905 450 T CB -0.453 68.474 68.868 0.097 0.000 1.057 450 T HN 0.884 nan 8.240 nan 0.000 0.558 451 G N 1.708 110.587 108.800 0.131 0.000 2.387 451 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 451 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 451 G C -3.384 171.539 174.900 0.038 0.000 1.509 451 G CA -1.075 44.069 45.100 0.073 0.000 0.806 451 G HN 0.012 nan 8.290 nan 0.000 0.546 452 P HA 0.475 nan 4.420 nan 0.000 0.274 452 P C 0.252 177.517 177.300 -0.059 0.000 1.256 452 P CA 0.035 63.115 63.100 -0.034 0.000 0.795 452 P CB 0.914 32.605 31.700 -0.015 0.000 1.038 453 A N 0.998 123.761 122.820 -0.096 0.000 2.407 453 A HA 0.352 4.672 4.320 0.000 0.000 0.248 453 A C -0.070 177.497 177.584 -0.029 0.000 1.082 453 A CA -0.266 51.719 52.037 -0.086 0.000 0.785 453 A CB -0.203 18.733 19.000 -0.106 0.000 1.020 453 A HN 0.337 nan 8.150 nan 0.000 0.489 454 V N 5.342 125.254 119.914 -0.003 0.000 2.357 454 V HA 0.357 4.477 4.120 0.000 0.000 0.284 454 V C -2.005 174.105 176.094 0.027 0.000 1.018 454 V CA -1.387 60.923 62.300 0.017 0.000 0.841 454 V CB 1.253 33.095 31.823 0.032 0.000 0.991 454 V HN 0.877 nan 8.190 nan 0.000 0.437 455 P HA 0.283 nan 4.420 nan 0.000 0.274 455 P C -2.636 174.689 177.300 0.041 0.000 1.246 455 P CA -1.603 61.513 63.100 0.026 0.000 0.795 455 P CB -0.071 31.638 31.700 0.015 0.000 1.006 456 P HA 0.182 nan 4.420 nan 0.000 0.271 456 P C -2.265 175.066 177.300 0.051 0.000 1.218 456 P CA -1.159 61.976 63.100 0.058 0.000 0.780 456 P CB -0.950 30.778 31.700 0.047 0.000 0.901 457 P HA 0.174 nan 4.420 nan 0.000 0.273 457 P C -2.038 175.287 177.300 0.042 0.000 1.250 457 P CA -1.619 61.516 63.100 0.059 0.000 0.793 457 P CB -0.761 30.986 31.700 0.079 0.000 1.011 458 P HA -0.141 nan 4.420 nan 0.000 0.217 458 P C 1.602 178.886 177.300 -0.027 0.000 1.148 458 P CA 1.724 64.832 63.100 0.013 0.000 0.828 458 P CB -0.275 31.437 31.700 0.020 0.000 0.783 459 S N -0.727 114.965 115.700 -0.014 0.000 2.442 459 S HA -0.125 4.345 4.470 0.000 0.000 0.236 459 S C 1.203 175.747 174.600 -0.094 0.000 1.007 459 S CA 1.088 59.240 58.200 -0.079 0.000 0.965 459 S CB -0.627 62.580 63.200 0.011 0.000 0.773 459 S HN 0.403 nan 8.310 nan 0.000 0.504 460 E N 0.007 120.190 120.200 -0.028 0.000 2.496 460 E HA 0.156 4.507 4.350 0.000 0.000 0.200 460 E C 0.615 177.181 176.600 -0.056 0.000 1.016 460 E CA -0.082 56.303 56.400 -0.024 0.000 0.962 460 E CB 0.361 30.090 29.700 0.047 0.000 1.071 460 E HN 0.291 nan 8.360 nan 0.000 0.457 461 K N 0.356 120.705 120.400 -0.084 0.000 2.404 461 K HA 0.101 4.421 4.320 0.000 0.000 0.194 461 K C 0.882 177.345 176.600 -0.228 0.000 1.023 461 K CA -0.071 56.154 56.287 -0.103 0.000 1.094 461 K CB 0.987 33.473 32.500 -0.024 0.000 0.841 461 K HN 0.077 nan 8.250 nan 0.000 0.523 462 G N 0.358 108.996 108.800 -0.271 0.000 3.134 462 G HA2 0.244 4.204 3.960 0.000 0.000 0.158 462 G HA3 0.244 4.204 3.960 0.000 0.000 0.158 462 G C -1.317 173.273 174.900 -0.516 0.000 1.334 462 G CA -0.657 44.199 45.100 -0.407 0.000 1.001 462 G HN 0.136 nan 8.290 nan 0.000 0.600 463 W N 0.720 121.941 121.300 -0.131 0.000 2.478 463 W HA 0.649 5.309 4.660 0.000 0.000 0.318 463 W C 0.043 176.413 176.519 -0.249 0.000 1.062 463 W CA -0.664 56.575 57.345 -0.176 0.000 1.210 463 W CB 1.822 31.188 29.460 -0.156 0.000 1.325 463 W HN -0.050 nan 8.180 nan 0.000 0.496 464 K N 1.670 121.960 120.400 -0.184 0.000 2.328 464 K HA 0.234 4.554 4.320 0.000 0.000 0.246 464 K C -0.049 176.030 176.600 -0.869 0.000 0.955 464 K CA -0.522 55.522 56.287 -0.405 0.000 0.817 464 K CB 2.059 34.353 32.500 -0.344 0.000 1.208 464 K HN 0.612 nan 8.250 nan 0.000 0.432 465 D N -1.855 118.297 120.400 -0.415 0.000 2.502 465 D HA 0.056 4.696 4.640 0.000 0.000 0.232 465 D C -0.486 176.074 176.300 0.432 0.000 1.137 465 D CA 0.095 54.013 54.000 -0.136 0.000 0.827 465 D CB 0.646 41.544 40.800 0.163 0.000 1.141 465 D HN 0.247 nan 8.370 nan 0.000 0.517 466 T N 0.701 115.460 114.554 0.341 0.000 2.937 466 T HA 0.560 4.910 4.350 0.000 0.000 0.297 466 T C -1.418 173.497 174.700 0.358 0.000 0.991 466 T CA -0.493 61.876 62.100 0.448 0.000 0.990 466 T CB 1.746 70.810 68.868 0.327 0.000 0.991 466 T HN 0.106 nan 8.240 nan 0.000 0.440 467 I N 2.545 123.362 120.570 0.411 0.000 2.569 467 I HA 0.331 4.501 4.170 0.000 0.000 0.290 467 I C -0.637 175.611 176.117 0.219 0.000 1.088 467 I CA -0.491 61.008 61.300 0.332 0.000 1.047 467 I CB 2.157 40.440 38.000 0.471 0.000 1.237 467 I HN 0.534 nan 8.210 nan 0.000 0.421 468 Q N 5.886 125.755 119.800 0.116 0.000 2.307 468 Q HA 0.529 4.870 4.340 0.000 0.000 0.261 468 Q C -0.446 175.452 176.000 -0.171 0.000 1.051 468 Q CA -0.316 55.461 55.803 -0.045 0.000 0.911 468 Q CB 0.933 29.588 28.738 -0.138 0.000 1.227 468 Q HN 0.705 nan 8.270 nan 0.000 0.418 469 A N 4.371 127.161 122.820 -0.050 0.000 2.341 469 A HA 0.317 4.637 4.320 0.000 0.000 0.326 469 A C -0.979 176.606 177.584 0.001 0.000 1.402 469 A CA -0.611 51.439 52.037 0.020 0.000 0.957 469 A CB -0.047 19.056 19.000 0.171 0.000 1.151 469 A HN 0.754 nan 8.150 nan 0.000 0.533 470 H N 1.303 120.477 119.070 0.174 0.000 2.679 470 H HA 0.427 4.984 4.556 0.000 0.000 0.369 470 H C 1.036 176.455 175.328 0.152 0.000 1.178 470 H CA 0.605 56.738 56.048 0.141 0.000 1.419 470 H CB 0.812 30.637 29.762 0.104 0.000 1.458 470 H HN 0.800 nan 8.280 nan 0.000 0.605 471 A N 1.151 124.116 122.820 0.243 0.000 2.511 471 A HA 0.381 4.701 4.320 0.000 0.000 0.242 471 A C 1.509 179.137 177.584 0.074 0.000 1.069 471 A CA 0.266 52.394 52.037 0.153 0.000 0.763 471 A CB -0.962 18.098 19.000 0.101 0.000 1.001 471 A HN 1.190 nan 8.150 nan 0.000 0.498 472 G N 1.438 110.213 108.800 -0.041 0.000 2.179 472 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 472 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 472 G C -0.103 174.682 174.900 -0.192 0.000 1.010 472 G CA 0.847 45.714 45.100 -0.387 0.000 0.736 472 G HN 0.946 nan 8.290 nan 0.000 0.513 473 E N -1.485 118.880 120.200 0.276 0.000 2.369 473 E HA 0.587 4.937 4.350 0.000 0.000 0.270 473 E C -0.600 176.300 176.600 0.501 0.000 0.909 473 E CA -1.085 55.579 56.400 0.439 0.000 0.775 473 E CB 2.673 32.548 29.700 0.291 0.000 1.270 473 E HN 0.075 nan 8.360 nan 0.000 0.445 474 V N 2.537 122.680 119.914 0.383 0.000 2.394 474 V HA 0.260 4.381 4.120 0.000 0.000 0.282 474 V C -0.622 175.572 176.094 0.167 0.000 1.031 474 V CA -0.635 61.779 62.300 0.190 0.000 0.881 474 V CB 1.065 32.996 31.823 0.180 0.000 0.982 474 V HN 0.424 nan 8.190 nan 0.000 0.451 475 L N 6.953 128.259 121.223 0.138 0.000 2.296 475 L HA 0.638 4.979 4.340 0.000 0.000 0.286 475 L C -0.117 176.808 176.870 0.092 0.000 1.023 475 L CA -0.036 54.877 54.840 0.123 0.000 0.812 475 L CB 1.240 43.379 42.059 0.134 0.000 1.223 475 L HN 0.561 nan 8.230 nan 0.000 0.421 476 R N 6.602 127.148 120.500 0.076 0.000 2.387 476 R HA 0.688 5.028 4.340 0.000 0.000 0.314 476 R C -0.832 175.496 176.300 0.046 0.000 0.958 476 R CA -0.693 55.444 56.100 0.062 0.000 0.846 476 R CB 1.647 31.978 30.300 0.052 0.000 1.147 476 R HN 0.821 nan 8.270 nan 0.000 0.447 477 I N -1.415 119.159 120.570 0.006 0.000 2.846 477 I HA 0.841 5.011 4.170 0.000 0.000 0.307 477 I C -0.813 175.278 176.117 -0.043 0.000 1.053 477 I CA -1.171 60.097 61.300 -0.053 0.000 1.050 477 I CB 2.450 40.239 38.000 -0.352 0.000 1.239 477 I HN 0.537 nan 8.210 nan 0.000 0.439 478 A N 3.611 126.428 122.820 -0.004 0.000 2.319 478 A HA 0.918 5.238 4.320 0.000 0.000 0.310 478 A C -0.552 177.030 177.584 -0.003 0.000 1.152 478 A CA -0.463 51.579 52.037 0.009 0.000 0.783 478 A CB 1.158 20.186 19.000 0.046 0.000 1.184 478 A HN 1.187 nan 8.150 nan 0.000 0.474 479 A N 1.939 124.680 122.820 -0.132 0.000 2.393 479 A HA 0.769 5.089 4.320 0.000 0.000 0.306 479 A C -0.170 177.204 177.584 -0.349 0.000 1.050 479 A CA -0.454 51.395 52.037 -0.313 0.000 0.724 479 A CB 1.060 19.594 19.000 -0.778 0.000 1.248 479 A HN 0.718 nan 8.150 nan 0.000 0.424 480 T N 2.527 116.904 114.554 -0.295 0.000 2.728 480 T HA 0.420 4.770 4.350 0.000 0.000 0.296 480 T C -0.700 173.782 174.700 -0.364 0.000 0.940 480 T CA 0.406 62.382 62.100 -0.207 0.000 1.013 480 T CB -0.450 68.356 68.868 -0.103 0.000 0.912 480 T HN 0.322 nan 8.240 nan 0.000 0.484 481 F N 3.302 123.215 119.950 -0.061 0.000 2.405 481 F HA 0.568 5.096 4.527 0.000 0.000 0.358 481 F C 1.233 176.987 175.800 -0.077 0.000 1.151 481 F CA 0.086 58.042 58.000 -0.074 0.000 1.161 481 F CB 0.389 39.371 39.000 -0.031 0.000 1.245 481 F HN 0.797 nan 8.300 nan 0.000 0.545 482 G N 3.605 112.379 108.800 -0.043 0.000 2.320 482 G HA2 0.259 4.219 3.960 0.000 0.000 0.296 482 G HA3 0.259 4.219 3.960 0.000 0.000 0.296 482 G C -2.692 172.064 174.900 -0.239 0.000 1.306 482 G CA -0.822 44.219 45.100 -0.098 0.000 0.836 482 G HN 0.129 nan 8.290 nan 0.000 0.517 483 P HA 0.158 nan 4.420 nan 0.000 0.245 483 P C -0.310 176.847 177.300 -0.238 0.000 1.206 483 P CA 0.386 63.284 63.100 -0.337 0.000 0.781 483 P CB 0.117 31.537 31.700 -0.467 0.000 0.994 484 Y N 0.674 120.994 120.300 0.033 0.000 2.376 484 Y HA 0.333 4.883 4.550 0.000 0.000 0.325 484 Y C 1.519 177.506 175.900 0.145 0.000 1.199 484 Y CA -1.036 57.121 58.100 0.096 0.000 1.206 484 Y CB 1.090 39.645 38.460 0.158 0.000 1.229 484 Y HN -0.134 nan 8.280 nan 0.000 0.480 485 S N 0.643 116.539 115.700 0.327 0.000 2.690 485 S HA 0.954 5.424 4.470 0.000 0.000 0.291 485 S C 0.061 174.841 174.600 0.301 0.000 1.138 485 S CA -0.026 58.337 58.200 0.271 0.000 1.013 485 S CB 1.766 65.063 63.200 0.161 0.000 1.053 485 S HN 1.269 nan 8.310 nan 0.000 0.539 486 G N 0.388 109.342 108.800 0.256 0.000 2.340 486 G HA2 0.322 4.282 3.960 0.000 0.000 0.282 486 G HA3 0.322 4.282 3.960 0.000 0.000 0.282 486 G C -1.557 173.377 174.900 0.057 0.000 1.312 486 G CA -0.974 44.178 45.100 0.087 0.000 0.942 486 G HN 0.875 nan 8.290 nan 0.000 0.495 487 R N 0.082 120.447 120.500 -0.224 0.000 2.229 487 R HA 0.768 5.108 4.340 0.000 0.000 0.332 487 R C -1.143 174.931 176.300 -0.377 0.000 0.989 487 R CA -0.543 55.427 56.100 -0.215 0.000 0.842 487 R CB -0.133 29.971 30.300 -0.326 0.000 1.119 487 R HN 0.555 nan 8.270 nan 0.000 0.456 488 Y N 2.108 122.480 120.300 0.119 0.000 3.013 488 Y HA 0.649 5.199 4.550 0.000 0.000 0.310 488 Y C -0.105 175.910 175.900 0.192 0.000 1.450 488 Y CA -0.498 57.710 58.100 0.180 0.000 1.091 488 Y CB 1.371 39.954 38.460 0.204 0.000 1.373 488 Y HN 0.366 nan 8.280 nan 0.000 0.590 489 V N -2.093 117.929 119.914 0.181 0.000 3.159 489 V HA 0.698 4.818 4.120 0.000 0.000 0.308 489 V C -1.926 174.316 176.094 0.247 0.000 1.190 489 V CA -1.003 61.368 62.300 0.119 0.000 1.037 489 V CB 2.533 34.259 31.823 -0.161 0.000 1.060 489 V HN 0.916 nan 8.190 nan 0.000 0.437 490 W N 3.116 124.538 121.300 0.204 0.000 3.033 490 W HA 0.950 5.610 4.660 0.000 0.000 0.336 490 W C -1.417 175.321 176.519 0.366 0.000 1.173 490 W CA -0.375 57.121 57.345 0.252 0.000 1.185 490 W CB 0.853 30.502 29.460 0.315 0.000 1.425 490 W HN 1.251 nan 8.180 nan 0.000 0.536 491 H N -0.213 118.946 119.070 0.148 0.000 2.969 491 H HA 0.379 4.935 4.556 0.000 0.000 0.304 491 H C -1.500 173.944 175.328 0.192 0.000 1.400 491 H CA -1.001 55.032 56.048 -0.025 0.000 1.182 491 H CB 0.824 30.582 29.762 -0.007 0.000 1.865 491 H HN 0.716 nan 8.280 nan 0.000 0.512 492 C N 1.779 121.230 119.300 0.250 0.000 2.637 492 C HA 0.132 4.593 4.460 0.000 0.000 0.418 492 C C 1.182 176.424 174.990 0.420 0.000 1.319 492 C CA 0.018 59.231 59.018 0.325 0.000 1.949 492 C CB -0.665 27.294 27.740 0.365 0.000 2.639 492 C HN 0.980 nan 8.230 nan 0.000 0.594 493 H N 3.923 123.181 119.070 0.313 0.000 2.529 493 H HA 0.333 4.889 4.556 0.000 0.000 0.277 493 H C 0.463 175.907 175.328 0.193 0.000 1.004 493 H CA 0.159 56.400 56.048 0.322 0.000 1.167 493 H CB 0.002 29.946 29.762 0.303 0.000 1.445 493 H HN 0.651 nan 8.280 nan 0.000 0.554 494 I N 2.379 123.084 120.570 0.224 0.000 2.494 494 I HA -0.106 4.064 4.170 0.000 0.000 0.289 494 I C 1.400 177.564 176.117 0.077 0.000 1.106 494 I CA -0.001 61.313 61.300 0.024 0.000 1.369 494 I CB 1.054 38.811 38.000 -0.405 0.000 1.410 494 I HN 0.115 nan 8.210 nan 0.000 0.523 495 L N 4.942 126.229 121.223 0.108 0.000 2.141 495 L HA -0.161 4.180 4.340 0.000 0.000 0.209 495 L C 2.010 178.923 176.870 0.071 0.000 1.094 495 L CA 1.140 56.020 54.840 0.067 0.000 0.763 495 L CB -0.414 41.674 42.059 0.048 0.000 0.908 495 L HN 0.596 nan 8.230 nan 0.000 0.437 496 E N -0.575 119.693 120.200 0.114 0.000 2.204 496 E HA -0.179 4.171 4.350 0.000 0.000 0.195 496 E C 1.990 178.773 176.600 0.305 0.000 0.990 496 E CA 1.098 57.607 56.400 0.182 0.000 0.821 496 E CB -0.167 29.659 29.700 0.209 0.000 0.750 496 E HN 0.577 nan 8.360 nan 0.000 0.477 497 H N -0.666 118.478 119.070 0.124 0.000 2.355 497 H HA 0.012 4.569 4.556 0.000 0.000 0.303 497 H C 2.059 177.437 175.328 0.083 0.000 1.061 497 H CA 0.829 56.955 56.048 0.129 0.000 1.368 497 H CB 0.138 30.012 29.762 0.186 0.000 1.412 497 H HN 0.175 nan 8.280 nan 0.000 0.523 498 E N 1.026 121.349 120.200 0.206 0.000 2.114 498 E HA -0.238 4.112 4.350 0.000 0.000 0.199 498 E C 1.131 177.707 176.600 -0.041 0.000 1.008 498 E CA 1.751 58.177 56.400 0.042 0.000 0.810 498 E CB 0.063 29.737 29.700 -0.043 0.000 0.739 498 E HN 0.387 nan 8.360 nan 0.000 0.456 499 D N -1.377 119.021 120.400 -0.004 0.000 2.347 499 D HA -0.057 4.584 4.640 0.000 0.000 0.213 499 D C -0.448 175.923 176.300 0.120 0.000 0.985 499 D CA 0.670 54.650 54.000 -0.033 0.000 0.879 499 D CB 0.345 41.106 40.800 -0.065 0.000 0.919 499 D HN 0.189 nan 8.370 nan 0.000 0.526 500 Y N 0.559 120.850 120.300 -0.014 0.000 2.532 500 Y HA 0.219 4.769 4.550 0.000 0.000 0.318 500 Y C -1.303 174.607 175.900 0.017 0.000 1.138 500 Y CA -1.117 56.989 58.100 0.011 0.000 1.306 500 Y CB 0.570 39.040 38.460 0.017 0.000 1.106 500 Y HN -0.321 nan 8.280 nan 0.000 0.588 501 D N 3.577 123.921 120.400 -0.092 0.000 3.100 501 D HA 0.167 4.807 4.640 0.000 0.000 0.350 501 D C -0.443 175.843 176.300 -0.022 0.000 1.310 501 D CA 0.049 54.044 54.000 -0.009 0.000 0.741 501 D CB 0.149 40.932 40.800 -0.027 0.000 1.248 501 D HN 0.498 nan 8.370 nan 0.000 0.527 502 M N 1.750 121.342 119.600 -0.015 0.000 3.652 502 M HA 0.349 4.829 4.480 0.000 0.000 0.208 502 M C -0.858 175.402 176.300 -0.067 0.000 1.307 502 M CA 0.118 55.393 55.300 -0.042 0.000 1.524 502 M CB -0.217 32.400 32.600 0.028 0.000 1.067 502 M HN 0.226 nan 8.290 nan 0.000 0.590 503 M N 1.026 120.576 119.600 -0.084 0.000 2.365 503 M HA 0.524 5.004 4.480 0.000 0.000 0.287 503 M C -1.811 174.546 176.300 0.095 0.000 1.154 503 M CA -0.625 54.629 55.300 -0.077 0.000 0.941 503 M CB 1.773 34.259 32.600 -0.191 0.000 1.704 503 M HN 0.152 nan 8.290 nan 0.000 0.479 504 R N 3.792 124.287 120.500 -0.010 0.000 2.725 504 R HA 0.663 5.003 4.340 0.000 0.000 0.277 504 R C -2.888 173.549 176.300 0.228 0.000 0.987 504 R CA -1.666 54.481 56.100 0.078 0.000 0.901 504 R CB 2.169 32.399 30.300 -0.117 0.000 1.207 504 R HN 0.454 nan 8.270 nan 0.000 0.463 505 P HA 0.176 nan 4.420 nan 0.000 0.272 505 P C -0.667 176.796 177.300 0.271 0.000 1.230 505 P CA -0.244 62.917 63.100 0.102 0.000 0.788 505 P CB 0.951 32.542 31.700 -0.180 0.000 0.949 506 M N 1.922 121.709 119.600 0.312 0.000 2.090 506 M HA 0.262 4.742 4.480 0.000 0.000 0.277 506 M C -1.516 174.931 176.300 0.245 0.000 0.935 506 M CA -0.466 55.032 55.300 0.330 0.000 0.966 506 M CB 1.216 34.098 32.600 0.471 0.000 1.635 506 M HN 0.095 nan 8.290 nan 0.000 0.446 507 D N 5.884 126.368 120.400 0.139 0.000 2.274 507 D HA 0.398 5.038 4.640 0.000 0.000 0.239 507 D C -0.451 175.906 176.300 0.095 0.000 1.104 507 D CA 0.090 54.158 54.000 0.113 0.000 0.840 507 D CB 1.512 42.342 40.800 0.050 0.000 1.100 507 D HN 0.631 nan 8.370 nan 0.000 0.477 508 I N 2.606 123.278 120.570 0.170 0.000 2.301 508 I HA 0.083 4.253 4.170 0.000 0.000 0.292 508 I C 0.979 177.161 176.117 0.108 0.000 1.046 508 I CA -0.359 61.018 61.300 0.128 0.000 1.282 508 I CB 0.791 38.922 38.000 0.219 0.000 1.409 508 I HN 0.201 nan 8.210 nan 0.000 0.484 509 T N 0.978 115.566 114.554 0.056 0.000 2.902 509 T HA 0.292 4.642 4.350 0.000 0.000 0.283 509 T C -0.397 174.333 174.700 0.050 0.000 1.009 509 T CA -0.870 61.257 62.100 0.045 0.000 1.051 509 T CB 2.207 71.086 68.868 0.019 0.000 0.999 509 T HN 0.373 nan 8.240 nan 0.000 0.474 510 D N 2.602 123.030 120.400 0.046 0.000 2.473 510 D HA 0.685 5.326 4.640 0.000 0.000 0.226 510 D C -1.560 174.758 176.300 0.029 0.000 1.089 510 D CA -0.298 53.729 54.000 0.044 0.000 0.883 510 D CB 0.542 41.373 40.800 0.051 0.000 1.029 510 D HN 1.066 nan 8.370 nan 0.000 0.517 511 P HA 0.000 nan 4.420 nan 0.000 0.216 511 P CA 0.000 nan 63.100 nan 0.000 0.800 511 P CB 0.000 nan 31.700 nan 0.000 0.726