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 2wsd_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLEKFVDALP IPDTLKPVQQ SKEKTYYEVT MEEXTHQLHR DLPPTRLWGY DATA SEQUENCE NGLFPGPTIE VKRNENVYVK WMNNLPSTHF LPIDHTIHHX 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 CHALEHEDYD DATA SEQUENCE MMRPMDITDP H 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 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 L N 1.426 122.667 121.223 0.029 0.000 2.490 3 L HA 0.306 4.642 4.340 -0.007 0.000 0.274 3 L C 1.106 177.977 176.870 0.001 0.000 1.201 3 L CA -0.334 54.440 54.840 -0.111 0.000 0.869 3 L CB 0.239 42.041 42.059 -0.428 0.000 1.123 3 L HN 0.775 nan 8.230 nan 0.000 0.484 4 E N 3.936 124.169 120.200 0.055 0.000 2.366 4 E HA 0.032 4.378 4.350 -0.007 0.000 0.266 4 E C -0.577 176.110 176.600 0.144 0.000 1.015 4 E CA -0.325 56.124 56.400 0.082 0.000 0.906 4 E CB 0.599 30.375 29.700 0.126 0.000 0.979 4 E HN 0.362 nan 8.360 nan 0.000 0.443 5 K N 3.716 123.999 120.400 -0.196 0.000 2.270 5 K HA 0.106 4.422 4.320 -0.007 0.000 0.276 5 K C -0.349 176.058 176.600 -0.323 0.000 1.023 5 K CA -0.077 55.882 56.287 -0.546 0.000 0.955 5 K CB 0.345 31.943 32.500 -1.504 0.000 0.975 5 K HN 0.624 nan 8.250 nan 0.000 0.471 6 F N -0.080 120.005 119.950 0.224 0.000 3.030 6 F HA -0.219 4.303 4.527 -0.007 0.000 0.309 6 F C 0.834 176.782 175.800 0.246 0.000 0.941 6 F CA -0.125 58.002 58.000 0.212 0.000 1.082 6 F CB -2.034 37.027 39.000 0.102 0.000 1.113 6 F HN 0.377 nan 8.300 nan 0.000 0.716 7 V N -4.812 115.302 119.914 0.333 0.000 3.556 7 V HA 0.329 4.445 4.120 -0.007 0.000 0.287 7 V C 0.558 176.795 176.094 0.238 0.000 1.422 7 V CA 0.397 62.839 62.300 0.236 0.000 1.038 7 V CB 0.802 32.671 31.823 0.077 0.000 0.850 7 V HN 0.257 nan 8.190 nan 0.000 0.437 8 D N 1.996 122.471 120.400 0.125 0.000 2.362 8 D HA 0.667 5.303 4.640 -0.007 0.000 0.247 8 D C -0.011 176.013 176.300 -0.460 0.000 1.050 8 D CA 0.186 54.134 54.000 -0.087 0.000 0.839 8 D CB 2.460 43.183 40.800 -0.129 0.000 1.283 8 D HN 0.433 nan 8.370 nan 0.000 0.477 9 A N 1.941 124.355 122.820 -0.677 0.000 2.462 9 A HA 0.177 4.493 4.320 -0.007 0.000 0.243 9 A C 0.156 177.459 177.584 -0.468 0.000 1.076 9 A CA -0.354 51.109 52.037 -0.955 0.000 0.773 9 A CB 0.269 18.948 19.000 -0.535 0.000 1.010 9 A HN 0.573 nan 8.150 nan 0.000 0.493 10 L N 4.370 125.353 121.223 -0.400 0.000 2.534 10 L HA 0.319 4.655 4.340 -0.007 0.000 0.271 10 L C -2.062 174.714 176.870 -0.158 0.000 1.178 10 L CA -0.914 53.793 54.840 -0.221 0.000 0.907 10 L CB 0.054 42.014 42.059 -0.165 0.000 1.164 10 L HN 0.420 nan 8.230 nan 0.000 0.482 11 P HA 0.250 nan 4.420 nan 0.000 0.271 11 P C -0.960 176.292 177.300 -0.080 0.000 1.218 11 P CA 0.156 63.190 63.100 -0.110 0.000 0.780 11 P CB 0.564 32.185 31.700 -0.132 0.000 0.901 12 I N 4.154 124.695 120.570 -0.048 0.000 2.390 12 I HA 0.265 4.431 4.170 -0.007 0.000 0.283 12 I C -2.102 174.004 176.117 -0.018 0.000 1.016 12 I CA -2.375 58.914 61.300 -0.019 0.000 1.151 12 I CB 1.405 39.410 38.000 0.008 0.000 1.293 12 I HN 0.162 nan 8.210 nan 0.000 0.458 13 P HA 0.024 nan 4.420 nan 0.000 0.264 13 P C -0.657 176.654 177.300 0.019 0.000 1.183 13 P CA -0.060 63.038 63.100 -0.004 0.000 0.763 13 P CB 0.400 32.104 31.700 0.008 0.000 0.807 14 D N 1.068 121.484 120.400 0.026 0.000 2.400 14 D HA 0.046 4.682 4.640 -0.007 0.000 0.238 14 D C 0.218 176.546 176.300 0.046 0.000 1.157 14 D CA 0.545 54.565 54.000 0.034 0.000 0.889 14 D CB 0.247 41.070 40.800 0.038 0.000 1.199 14 D HN 0.219 nan 8.370 nan 0.000 0.436 15 T N 1.928 116.508 114.554 0.043 0.000 2.851 15 T HA 0.157 4.503 4.350 -0.007 0.000 0.298 15 T C 0.430 175.164 174.700 0.057 0.000 0.977 15 T CA -0.620 61.507 62.100 0.045 0.000 1.126 15 T CB 0.472 69.366 68.868 0.043 0.000 0.916 15 T HN 0.123 nan 8.240 nan 0.000 0.529 16 L N 4.360 125.609 121.223 0.042 0.000 2.490 16 L HA 0.202 4.538 4.340 -0.007 0.000 0.274 16 L C 0.231 177.218 176.870 0.195 0.000 1.201 16 L CA 0.548 55.431 54.840 0.071 0.000 0.869 16 L CB 0.060 42.083 42.059 -0.060 0.000 1.123 16 L HN 0.508 nan 8.230 nan 0.000 0.484 17 K N 6.262 126.776 120.400 0.190 0.000 2.156 17 K HA 0.449 4.765 4.320 -0.007 0.000 0.271 17 K C -2.277 174.414 176.600 0.152 0.000 0.995 17 K CA -1.648 54.739 56.287 0.166 0.000 0.890 17 K CB 0.751 33.298 32.500 0.079 0.000 1.073 17 K HN 0.452 nan 8.250 nan 0.000 0.454 18 P HA -0.031 nan 4.420 nan 0.000 0.269 18 P C 0.624 177.823 177.300 -0.169 0.000 1.209 18 P CA -0.295 62.538 63.100 -0.446 0.000 0.776 18 P CB 0.684 32.051 31.700 -0.555 0.000 0.876 19 V N 1.154 120.975 119.914 -0.155 0.000 2.379 19 V HA -0.129 3.987 4.120 -0.007 0.000 0.245 19 V C 0.981 177.099 176.094 0.040 0.000 1.044 19 V CA 1.797 64.094 62.300 -0.004 0.000 1.036 19 V CB -0.643 31.219 31.823 0.066 0.000 0.664 19 V HN 0.585 nan 8.190 nan 0.000 0.453 20 Q N -0.717 119.118 119.800 0.058 0.000 2.359 20 Q HA 0.632 4.968 4.340 -0.007 0.000 0.274 20 Q C -1.007 174.975 176.000 -0.030 0.000 1.074 20 Q CA -0.316 55.502 55.803 0.025 0.000 0.810 20 Q CB 2.891 31.652 28.738 0.039 0.000 1.342 20 Q HN 0.370 nan 8.270 nan 0.000 0.427 21 Q N 1.279 121.056 119.800 -0.039 0.000 2.284 21 Q HA 0.542 4.878 4.340 -0.007 0.000 0.269 21 Q C -1.625 174.363 176.000 -0.021 0.000 1.026 21 Q CA -0.246 55.532 55.803 -0.042 0.000 0.831 21 Q CB 2.104 30.802 28.738 -0.067 0.000 1.322 21 Q HN 0.805 nan 8.270 nan 0.000 0.419 22 S N 1.820 117.515 115.700 -0.007 0.000 2.740 22 S HA 0.406 4.872 4.470 -0.007 0.000 0.300 22 S C 0.518 175.125 174.600 0.012 0.000 1.147 22 S CA -0.728 57.470 58.200 -0.002 0.000 0.871 22 S CB 1.528 64.723 63.200 -0.008 0.000 1.173 22 S HN 0.779 nan 8.310 nan 0.000 0.510 23 K N 0.096 120.504 120.400 0.013 0.000 2.209 23 K HA -0.102 4.214 4.320 -0.007 0.000 0.204 23 K C 1.019 177.641 176.600 0.036 0.000 1.048 23 K CA 1.782 58.083 56.287 0.023 0.000 0.940 23 K CB -0.202 32.309 32.500 0.017 0.000 0.729 23 K HN 0.643 nan 8.250 nan 0.000 0.451 24 E N 0.062 120.282 120.200 0.034 0.000 2.340 24 E HA 0.086 4.432 4.350 -0.007 0.000 0.194 24 E C -0.275 176.374 176.600 0.082 0.000 0.996 24 E CA 0.458 56.888 56.400 0.050 0.000 0.869 24 E CB 0.594 30.312 29.700 0.029 0.000 0.835 24 E HN 0.058 nan 8.360 nan 0.000 0.493 25 K N -0.069 120.377 120.400 0.076 0.000 2.561 25 K HA 0.318 4.634 4.320 -0.007 0.000 0.254 25 K C -1.518 175.144 176.600 0.102 0.000 0.942 25 K CA -0.345 56.018 56.287 0.126 0.000 0.818 25 K CB 1.770 34.312 32.500 0.071 0.000 1.306 25 K HN -0.149 nan 8.250 nan 0.000 0.435 26 T N 3.185 117.829 114.554 0.150 0.000 2.779 26 T HA 0.275 4.621 4.350 -0.007 0.000 0.280 26 T C -1.596 173.158 174.700 0.089 0.000 0.987 26 T CA -0.395 61.729 62.100 0.039 0.000 0.966 26 T CB 0.416 69.287 68.868 0.006 0.000 0.933 26 T HN 0.434 nan 8.240 nan 0.000 0.442 27 Y N 3.662 123.842 120.300 -0.200 0.000 2.331 27 Y HA 0.589 5.135 4.550 -0.007 0.000 0.334 27 Y C -1.735 173.989 175.900 -0.293 0.000 0.960 27 Y CA -1.413 56.607 58.100 -0.133 0.000 1.130 27 Y CB 0.701 39.099 38.460 -0.103 0.000 1.164 27 Y HN 0.596 nan 8.280 nan 0.000 0.458 28 Y N 3.220 123.167 120.300 -0.589 0.000 2.487 28 Y HA 0.534 5.080 4.550 -0.006 0.000 0.337 28 Y C -0.291 175.113 175.900 -0.825 0.000 1.076 28 Y CA -1.002 56.754 58.100 -0.575 0.000 1.115 28 Y CB 1.840 40.065 38.460 -0.392 0.000 1.235 28 Y HN 0.501 nan 8.280 nan 0.000 0.468 29 E N 1.463 121.455 120.200 -0.347 0.000 2.234 29 E HA 0.636 4.982 4.350 -0.007 0.000 0.266 29 E C -1.614 174.905 176.600 -0.136 0.000 0.877 29 E CA -0.792 55.448 56.400 -0.266 0.000 0.758 29 E CB 2.619 32.233 29.700 -0.143 0.000 1.170 29 E HN 0.266 nan 8.360 nan 0.000 0.415 30 V N 2.506 122.349 119.914 -0.118 0.000 2.525 30 V HA 0.346 4.462 4.120 -0.007 0.000 0.299 30 V C -0.547 175.678 176.094 0.217 0.000 1.034 30 V CA -0.644 61.685 62.300 0.049 0.000 0.863 30 V CB 2.174 33.998 31.823 0.001 0.000 0.999 30 V HN 0.685 nan 8.190 nan 0.000 0.423 31 T N 6.097 120.785 114.554 0.224 0.000 2.786 31 T HA 0.550 4.896 4.350 -0.007 0.000 0.283 31 T C -0.088 174.743 174.700 0.218 0.000 0.992 31 T CA -0.433 61.788 62.100 0.200 0.000 0.954 31 T CB 1.156 70.091 68.868 0.111 0.000 0.934 31 T HN 0.502 nan 8.240 nan 0.000 0.440 32 M N 3.423 123.138 119.600 0.191 0.000 2.188 32 M HA 0.296 4.772 4.480 -0.007 0.000 0.354 32 M C 0.287 176.537 176.300 -0.084 0.000 1.342 32 M CA 0.413 55.740 55.300 0.045 0.000 1.117 32 M CB 0.246 32.813 32.600 -0.055 0.000 1.670 32 M HN 0.532 nan 8.290 nan 0.000 0.466 33 E N 1.409 121.560 120.200 -0.082 0.000 2.340 33 E HA 0.319 4.665 4.350 -0.007 0.000 0.273 33 E C -1.195 175.342 176.600 -0.106 0.000 0.891 33 E CA -0.780 55.557 56.400 -0.105 0.000 0.757 33 E CB 2.648 32.342 29.700 -0.010 0.000 1.231 33 E HN 0.621 nan 8.360 nan 0.000 0.439 37 H N 0.762 119.845 119.070 0.023 0.000 2.996 37 H HA 0.445 4.996 4.556 -0.007 0.000 0.368 37 H C -0.866 174.490 175.328 0.046 0.000 1.185 37 H CA -0.630 55.447 56.048 0.048 0.000 1.160 37 H CB 2.347 32.164 29.762 0.093 0.000 1.820 37 H HN 0.847 nan 8.280 nan 0.000 0.547 38 Q N 2.187 122.090 119.800 0.171 0.000 2.288 38 Q HA 0.206 4.542 4.340 -0.007 0.000 0.258 38 Q C 0.273 176.344 176.000 0.118 0.000 0.957 38 Q CA -0.257 55.613 55.803 0.112 0.000 0.919 38 Q CB 0.650 29.434 28.738 0.078 0.000 1.185 38 Q HN 0.601 nan 8.270 nan 0.000 0.408 39 L N 2.953 124.247 121.223 0.118 0.000 2.554 39 L HA 0.260 4.596 4.340 -0.007 0.000 0.225 39 L C 0.545 177.496 176.870 0.135 0.000 1.104 39 L CA -0.027 54.883 54.840 0.116 0.000 0.866 39 L CB 0.194 42.322 42.059 0.115 0.000 1.047 39 L HN 0.650 nan 8.230 nan 0.000 0.468 40 H N -0.812 118.272 119.070 0.024 0.000 3.079 40 H HA 0.147 4.700 4.556 -0.006 0.000 0.356 40 H C 0.210 175.561 175.328 0.038 0.000 1.221 40 H CA -0.572 55.492 56.048 0.027 0.000 1.185 40 H CB 1.836 31.613 29.762 0.024 0.000 1.882 40 H HN -0.145 nan 8.280 nan 0.000 0.543 41 R N 1.247 121.512 120.500 -0.393 0.000 2.153 41 R HA -0.153 4.183 4.340 -0.007 0.000 0.252 41 R C -0.178 176.155 176.300 0.054 0.000 1.158 41 R CA 2.377 58.380 56.100 -0.161 0.000 0.975 41 R CB 0.071 30.231 30.300 -0.234 0.000 0.871 41 R HN 0.494 nan 8.270 nan 0.000 0.450 42 D N -0.223 120.355 120.400 0.297 0.000 2.368 42 D HA 0.150 4.786 4.640 -0.007 0.000 0.218 42 D C -0.185 176.220 176.300 0.176 0.000 1.112 42 D CA 0.197 54.344 54.000 0.245 0.000 0.834 42 D CB 0.351 41.315 40.800 0.273 0.000 0.953 42 D HN 0.200 nan 8.370 nan 0.000 0.505 43 L N 1.142 122.470 121.223 0.174 0.000 2.334 43 L HA 0.407 4.743 4.340 -0.007 0.000 0.273 43 L C -2.270 174.644 176.870 0.073 0.000 1.013 43 L CA -2.038 52.864 54.840 0.104 0.000 0.816 43 L CB 2.051 44.173 42.059 0.105 0.000 1.278 43 L HN -0.318 nan 8.230 nan 0.000 0.431 44 P HA 0.170 nan 4.420 nan 0.000 0.272 44 P C -2.552 174.768 177.300 0.033 0.000 1.230 44 P CA -1.183 61.938 63.100 0.035 0.000 0.788 44 P CB -0.254 31.459 31.700 0.023 0.000 0.949 45 P HA 0.057 nan 4.420 nan 0.000 0.266 45 P C -0.477 176.822 177.300 -0.003 0.000 1.195 45 P CA 0.552 63.662 63.100 0.017 0.000 0.768 45 P CB 0.108 31.803 31.700 -0.008 0.000 0.838 46 T N 3.325 117.882 114.554 0.004 0.000 2.795 46 T HA 0.271 4.617 4.350 -0.007 0.000 0.282 46 T C 0.156 174.801 174.700 -0.092 0.000 0.980 46 T CA -0.655 61.428 62.100 -0.027 0.000 1.012 46 T CB 0.584 69.453 68.868 0.003 0.000 0.936 46 T HN 0.296 nan 8.240 nan 0.000 0.457 47 R N 3.818 124.211 120.500 -0.178 0.000 2.449 47 R HA 0.398 4.734 4.340 -0.007 0.000 0.296 47 R C -1.099 174.939 176.300 -0.438 0.000 1.047 47 R CA 0.127 56.030 56.100 -0.329 0.000 1.018 47 R CB -0.003 30.016 30.300 -0.468 0.000 0.962 47 R HN 0.569 nan 8.270 nan 0.000 0.428 48 L N 3.894 124.947 121.223 -0.283 0.000 2.359 48 L HA 0.522 4.858 4.340 -0.007 0.000 0.256 48 L C -1.223 175.732 176.870 0.142 0.000 1.026 48 L CA -1.069 53.689 54.840 -0.138 0.000 0.828 48 L CB 1.816 43.848 42.059 -0.045 0.000 1.406 48 L HN 0.550 nan 8.230 nan 0.000 0.413 49 W N 0.752 122.021 121.300 -0.051 0.000 2.475 49 W HA 0.725 5.382 4.660 -0.006 0.000 0.317 49 W C 0.183 176.648 176.519 -0.090 0.000 1.046 49 W CA -1.302 56.009 57.345 -0.057 0.000 1.215 49 W CB 1.622 31.061 29.460 -0.034 0.000 1.335 49 W HN 0.418 nan 8.180 nan 0.000 0.471 50 G N 2.146 111.030 108.800 0.140 0.000 2.620 50 G HA2 0.513 4.469 3.960 -0.007 0.000 0.301 50 G HA3 0.513 4.469 3.960 -0.007 0.000 0.301 50 G C -2.053 172.894 174.900 0.078 0.000 1.347 50 G CA -0.777 44.391 45.100 0.114 0.000 0.971 50 G HN 0.128 nan 8.290 nan 0.000 0.488 51 Y N 1.429 121.902 120.300 0.289 0.000 2.569 51 Y HA 0.081 4.627 4.550 -0.007 0.000 0.332 51 Y C 1.307 177.361 175.900 0.258 0.000 1.120 51 Y CA 0.154 58.446 58.100 0.320 0.000 1.416 51 Y CB 0.558 39.315 38.460 0.496 0.000 1.210 51 Y HN 0.612 nan 8.280 nan 0.000 0.528 52 N N 1.872 120.785 118.700 0.355 0.000 2.693 52 N HA -0.205 4.531 4.740 -0.007 0.000 0.249 52 N C 1.018 176.651 175.510 0.204 0.000 1.119 52 N CA 1.458 54.648 53.050 0.233 0.000 0.717 52 N CB -1.229 37.384 38.487 0.210 0.000 1.071 52 N HN 1.122 nan 8.380 nan 0.000 0.555 53 G N -1.670 107.253 108.800 0.205 0.000 2.168 53 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.257 53 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.257 53 G C -0.063 175.042 174.900 0.343 0.000 0.997 53 G CA 0.719 45.949 45.100 0.218 0.000 0.708 53 G HN 0.461 nan 8.290 nan 0.000 0.520 54 L N -0.923 120.466 121.223 0.278 0.000 2.334 54 L HA 0.828 5.164 4.340 -0.007 0.000 0.273 54 L C -0.331 176.673 176.870 0.222 0.000 1.013 54 L CA -1.345 53.599 54.840 0.174 0.000 0.816 54 L CB 1.784 43.920 42.059 0.127 0.000 1.278 54 L HN 0.088 nan 8.230 nan 0.000 0.431 55 F N 4.320 124.214 119.950 -0.093 0.000 2.553 55 F HA 0.634 5.156 4.527 -0.007 0.000 0.335 55 F C -2.520 173.235 175.800 -0.075 0.000 1.148 55 F CA -2.446 55.534 58.000 -0.034 0.000 0.963 55 F CB 1.200 40.198 39.000 -0.003 0.000 1.217 55 F HN 0.180 nan 8.300 nan 0.000 0.441 56 P HA 0.306 nan 4.420 nan 0.000 0.274 56 P C 0.104 177.469 177.300 0.108 0.000 1.260 56 P CA -0.235 62.803 63.100 -0.103 0.000 0.793 56 P CB 0.529 32.133 31.700 -0.160 0.000 1.048 57 G N 0.328 109.287 108.800 0.265 0.000 2.684 57 G HA2 0.291 4.247 3.960 -0.007 0.000 0.255 57 G HA3 0.291 4.247 3.960 -0.007 0.000 0.255 57 G C -2.425 172.652 174.900 0.294 0.000 1.219 57 G CA -0.850 44.493 45.100 0.404 0.000 0.901 57 G HN 0.338 nan 8.290 nan 0.000 0.548 58 P HA 0.138 nan 4.420 nan 0.000 0.266 58 P C 0.181 177.622 177.300 0.236 0.000 1.195 58 P CA 0.122 63.347 63.100 0.208 0.000 0.768 58 P CB 0.467 32.265 31.700 0.164 0.000 0.838 59 T N 4.057 118.696 114.554 0.142 0.000 2.834 59 T HA 0.259 4.605 4.350 -0.007 0.000 0.298 59 T C 0.574 175.303 174.700 0.049 0.000 0.966 59 T CA 0.171 62.348 62.100 0.129 0.000 1.141 59 T CB -0.310 68.605 68.868 0.078 0.000 0.905 59 T HN 0.189 nan 8.240 nan 0.000 0.535 60 I N 3.629 124.205 120.570 0.009 0.000 2.336 60 I HA 0.310 4.476 4.170 -0.007 0.000 0.292 60 I C 0.474 176.386 176.117 -0.342 0.000 0.991 60 I CA -0.497 60.645 61.300 -0.263 0.000 1.227 60 I CB 1.200 38.941 38.000 -0.432 0.000 1.366 60 I HN 0.540 nan 8.210 nan 0.000 0.466 61 E N 6.158 126.219 120.200 -0.232 0.000 2.176 61 E HA 0.574 4.920 4.350 -0.007 0.000 0.267 61 E C -1.069 175.468 176.600 -0.106 0.000 0.893 61 E CA -0.666 55.651 56.400 -0.138 0.000 0.761 61 E CB 2.828 32.589 29.700 0.101 0.000 1.133 61 E HN 0.451 nan 8.360 nan 0.000 0.409 62 V N -0.373 119.451 119.914 -0.151 0.000 3.078 62 V HA 0.571 4.686 4.120 -0.007 0.000 0.311 62 V C -0.845 175.284 176.094 0.058 0.000 1.138 62 V CA -1.168 61.109 62.300 -0.039 0.000 1.007 62 V CB 1.927 33.688 31.823 -0.104 0.000 1.045 62 V HN 0.500 nan 8.190 nan 0.000 0.432 63 K N 1.473 121.927 120.400 0.089 0.000 2.144 63 K HA 0.501 4.817 4.320 -0.007 0.000 0.270 63 K C 0.011 176.657 176.600 0.078 0.000 1.005 63 K CA -0.700 55.645 56.287 0.097 0.000 0.932 63 K CB 1.273 33.822 32.500 0.082 0.000 1.021 63 K HN 0.796 nan 8.250 nan 0.000 0.462 64 R N 2.048 122.589 120.500 0.068 0.000 2.583 64 R HA -0.158 4.178 4.340 -0.007 0.000 0.274 64 R C -0.276 176.056 176.300 0.054 0.000 0.998 64 R CA 0.668 56.798 56.100 0.051 0.000 1.081 64 R CB 0.004 30.323 30.300 0.033 0.000 0.940 64 R HN 0.751 nan 8.270 nan 0.000 0.413 65 N N 0.575 119.307 118.700 0.054 0.000 2.900 65 N HA -0.241 4.495 4.740 -0.007 0.000 0.240 65 N C -0.762 174.796 175.510 0.080 0.000 0.953 65 N CA 1.529 54.614 53.050 0.058 0.000 0.950 65 N CB -0.982 37.532 38.487 0.045 0.000 1.102 65 N HN 0.796 nan 8.380 nan 0.000 0.593 66 E N 1.145 121.401 120.200 0.093 0.000 2.376 66 E HA 0.049 4.395 4.350 -0.007 0.000 0.266 66 E C 0.113 176.797 176.600 0.140 0.000 1.009 66 E CA -0.252 56.215 56.400 0.112 0.000 0.902 66 E CB 0.302 30.071 29.700 0.116 0.000 0.972 66 E HN 0.129 nan 8.360 nan 0.000 0.439 67 N N 4.336 123.130 118.700 0.156 0.000 2.605 67 N HA 0.089 4.825 4.740 -0.007 0.000 0.258 67 N C -1.574 174.078 175.510 0.237 0.000 1.156 67 N CA -0.175 52.999 53.050 0.207 0.000 1.008 67 N CB 0.423 39.051 38.487 0.235 0.000 1.354 67 N HN 0.128 nan 8.380 nan 0.000 0.509 68 V N 3.796 123.829 119.914 0.199 0.000 2.532 68 V HA 0.397 4.513 4.120 -0.007 0.000 0.295 68 V C -0.664 175.479 176.094 0.081 0.000 1.041 68 V CA -0.572 61.885 62.300 0.261 0.000 0.926 68 V CB 0.778 32.828 31.823 0.379 0.000 0.992 68 V HN 0.386 nan 8.190 nan 0.000 0.457 69 Y N 2.279 122.737 120.300 0.262 0.000 2.425 69 Y HA 0.687 5.233 4.550 -0.007 0.000 0.344 69 Y C -0.219 175.725 175.900 0.074 0.000 0.969 69 Y CA -0.833 57.368 58.100 0.168 0.000 1.052 69 Y CB 2.344 40.924 38.460 0.199 0.000 1.215 69 Y HN 0.333 nan 8.280 nan 0.000 0.451 70 V N 3.582 123.515 119.914 0.032 0.000 2.483 70 V HA 0.317 4.433 4.120 -0.007 0.000 0.297 70 V C -0.491 175.348 176.094 -0.425 0.000 1.027 70 V CA -1.455 60.623 62.300 -0.369 0.000 0.855 70 V CB 1.682 32.984 31.823 -0.868 0.000 0.995 70 V HN 0.616 nan 8.190 nan 0.000 0.424 71 K N 4.692 124.880 120.400 -0.352 0.000 2.219 71 K HA 0.239 4.555 4.320 -0.007 0.000 0.280 71 K C -1.124 175.396 176.600 -0.134 0.000 1.104 71 K CA -0.442 55.770 56.287 -0.124 0.000 0.925 71 K CB 0.319 32.851 32.500 0.054 0.000 1.261 71 K HN 0.654 nan 8.250 nan 0.000 0.445 72 W N 5.824 127.148 121.300 0.040 0.000 2.345 72 W HA 0.270 4.926 4.660 -0.006 0.000 0.308 72 W C 0.059 176.679 176.519 0.168 0.000 1.273 72 W CA -0.717 56.689 57.345 0.102 0.000 1.243 72 W CB 0.581 30.100 29.460 0.098 0.000 1.260 72 W HN 0.239 nan 8.180 nan 0.000 0.509 73 M N 3.254 123.074 119.600 0.366 0.000 2.528 73 M HA 0.239 4.715 4.480 -0.007 0.000 0.321 73 M C -0.222 176.190 176.300 0.187 0.000 1.153 73 M CA -0.909 54.468 55.300 0.130 0.000 0.951 73 M CB 1.752 34.391 32.600 0.064 0.000 1.705 73 M HN 0.283 nan 8.290 nan 0.000 0.451 74 N N 2.027 120.772 118.700 0.076 0.000 2.457 74 N HA 0.202 4.938 4.740 -0.007 0.000 0.250 74 N C -1.224 174.234 175.510 -0.087 0.000 0.982 74 N CA 0.053 53.116 53.050 0.023 0.000 0.941 74 N CB 0.561 39.083 38.487 0.059 0.000 1.120 74 N HN 0.626 nan 8.380 nan 0.000 0.505 75 N N 3.901 122.538 118.700 -0.106 0.000 2.480 75 N HA 0.286 5.022 4.740 -0.007 0.000 0.281 75 N C -0.923 174.469 175.510 -0.195 0.000 1.381 75 N CA -0.214 52.767 53.050 -0.115 0.000 0.903 75 N CB 0.038 38.489 38.487 -0.061 0.000 1.274 75 N HN 0.495 nan 8.380 nan 0.000 0.505 76 L N 0.459 121.495 121.223 -0.313 0.000 2.439 76 L HA 0.575 4.911 4.340 -0.007 0.000 0.259 76 L C -1.733 174.939 176.870 -0.329 0.000 1.129 76 L CA -1.962 52.570 54.840 -0.514 0.000 0.803 76 L CB 0.557 42.033 42.059 -0.973 0.000 1.161 76 L HN 0.068 nan 8.230 nan 0.000 0.462 77 P HA 0.043 nan 4.420 nan 0.000 0.269 77 P C -0.057 177.203 177.300 -0.067 0.000 1.217 77 P CA -0.023 63.027 63.100 -0.084 0.000 0.783 77 P CB 0.530 32.256 31.700 0.043 0.000 0.898 78 S N -1.529 114.163 115.700 -0.014 0.000 2.561 78 S HA 0.009 4.475 4.470 -0.007 0.000 0.225 78 S C 0.884 175.514 174.600 0.049 0.000 0.977 78 S CA 0.791 58.992 58.200 0.001 0.000 0.926 78 S CB -0.354 62.850 63.200 0.006 0.000 0.769 78 S HN 0.590 nan 8.310 nan 0.000 0.533 79 T N 1.211 115.824 114.554 0.099 0.000 2.841 79 T HA 0.294 4.640 4.350 -0.007 0.000 0.283 79 T C -0.804 174.055 174.700 0.266 0.000 1.000 79 T CA -0.733 61.458 62.100 0.150 0.000 0.977 79 T CB 0.751 69.690 68.868 0.118 0.000 0.979 79 T HN 0.160 nan 8.240 nan 0.000 0.446 80 H N 3.362 122.541 119.070 0.181 0.000 2.679 80 H HA 0.230 4.782 4.556 -0.007 0.000 0.369 80 H C 0.749 176.107 175.328 0.049 0.000 1.178 80 H CA -0.086 56.034 56.048 0.119 0.000 1.419 80 H CB 0.681 30.368 29.762 -0.126 0.000 1.458 80 H HN 0.747 nan 8.280 nan 0.000 0.605 81 F N 0.836 120.831 119.950 0.074 0.000 2.721 81 F HA 0.359 4.882 4.527 -0.007 0.000 0.301 81 F C -0.371 175.358 175.800 -0.119 0.000 1.096 81 F CA -0.441 57.531 58.000 -0.048 0.000 1.308 81 F CB 0.048 38.975 39.000 -0.121 0.000 1.086 81 F HN 0.053 nan 8.300 nan 0.000 0.587 82 L N 2.343 123.168 121.223 -0.664 0.000 2.334 82 L HA 0.511 4.847 4.340 -0.007 0.000 0.270 82 L C -2.274 174.232 176.870 -0.608 0.000 1.018 82 L CA -2.346 52.038 54.840 -0.760 0.000 0.811 82 L CB 1.227 42.613 42.059 -1.122 0.000 1.271 82 L HN -0.244 nan 8.230 nan 0.000 0.443 83 P HA 0.221 nan 4.420 nan 0.000 0.276 83 P C -0.660 176.388 177.300 -0.421 0.000 1.264 83 P CA 0.148 63.042 63.100 -0.342 0.000 0.769 83 P CB 0.353 31.907 31.700 -0.244 0.000 0.840 84 I N 3.159 123.478 120.570 -0.417 0.000 2.371 84 I HA 0.144 4.310 4.170 -0.007 0.000 0.290 84 I C 0.807 176.604 176.117 -0.534 0.000 1.028 84 I CA -0.287 60.696 61.300 -0.528 0.000 1.345 84 I CB 0.722 38.365 38.000 -0.594 0.000 1.407 84 I HN 0.225 nan 8.210 nan 0.000 0.501 85 D N 5.472 125.589 120.400 -0.471 0.000 2.347 85 D HA 0.133 4.769 4.640 -0.007 0.000 0.235 85 D C 0.608 176.664 176.300 -0.406 0.000 1.149 85 D CA -0.078 53.695 54.000 -0.379 0.000 0.850 85 D CB 0.641 41.244 40.800 -0.327 0.000 1.061 85 D HN 0.434 nan 8.370 nan 0.000 0.487 86 H N 0.914 119.896 119.070 -0.147 0.000 2.547 86 H HA 0.036 4.588 4.556 -0.007 0.000 0.266 86 H C 1.736 177.024 175.328 -0.067 0.000 0.988 86 H CA 1.157 57.151 56.048 -0.089 0.000 1.147 86 H CB 0.562 30.297 29.762 -0.045 0.000 1.365 86 H HN 0.406 nan 8.280 nan 0.000 0.589 87 T N -1.664 112.863 114.554 -0.045 0.000 3.081 87 T HA 0.001 4.347 4.350 -0.007 0.000 0.250 87 T C 1.693 176.266 174.700 -0.212 0.000 1.100 87 T CA 0.257 62.358 62.100 0.001 0.000 1.038 87 T CB -0.335 68.521 68.868 -0.021 0.000 0.962 87 T HN 0.539 nan 8.240 nan 0.000 0.516 88 I N -1.629 118.743 120.570 -0.330 0.000 3.419 88 I HA 0.433 4.599 4.170 -0.007 0.000 0.286 88 I C 0.515 176.544 176.117 -0.147 0.000 1.268 88 I CA -0.212 60.853 61.300 -0.392 0.000 1.414 88 I CB -0.278 37.356 38.000 -0.610 0.000 1.074 88 I HN 0.170 nan 8.210 nan 0.000 0.457 89 H N 0.343 119.196 119.070 -0.362 0.000 2.856 89 H HA 0.582 5.134 4.556 -0.007 0.000 0.355 89 H C -1.337 173.804 175.328 -0.312 0.000 1.079 89 H CA -0.656 55.248 56.048 -0.241 0.000 1.240 89 H CB 1.339 31.040 29.762 -0.101 0.000 1.701 89 H HN 0.201 nan 8.280 nan 0.000 0.527 97 E N 3.815 124.083 120.200 0.114 0.000 2.313 97 E HA 0.329 4.675 4.350 -0.007 0.000 0.272 97 E C -2.075 174.539 176.600 0.023 0.000 1.038 97 E CA -1.771 54.696 56.400 0.110 0.000 0.863 97 E CB 0.925 30.678 29.700 0.088 0.000 1.060 97 E HN 0.291 nan 8.360 nan 0.000 0.402 98 P HA -0.030 nan 4.420 nan 0.000 0.272 98 P C 0.150 177.386 177.300 -0.106 0.000 1.223 98 P CA 0.149 63.224 63.100 -0.041 0.000 0.784 98 P CB 1.036 32.724 31.700 -0.020 0.000 0.923 99 E N 1.279 121.457 120.200 -0.037 0.000 2.047 99 E HA -0.056 4.289 4.350 -0.007 0.000 0.191 99 E C -0.102 176.468 176.600 -0.049 0.000 0.987 99 E CA 0.846 57.240 56.400 -0.010 0.000 0.799 99 E CB 0.101 29.838 29.700 0.061 0.000 0.752 99 E HN 0.182 nan 8.360 nan 0.000 0.449 100 V N 2.412 122.299 119.914 -0.045 0.000 2.348 100 V HA 0.252 4.368 4.120 -0.007 0.000 0.270 100 V C -0.482 175.514 176.094 -0.162 0.000 1.037 100 V CA -0.244 62.026 62.300 -0.050 0.000 0.872 100 V CB 1.137 32.933 31.823 -0.046 0.000 1.002 100 V HN 0.116 nan 8.190 nan 0.000 0.464 101 K N 3.141 123.402 120.400 -0.232 0.000 2.316 101 K HA 0.822 5.138 4.320 -0.007 0.000 0.251 101 K C -0.356 176.118 176.600 -0.210 0.000 0.934 101 K CA -0.683 55.423 56.287 -0.301 0.000 0.802 101 K CB 2.460 34.519 32.500 -0.735 0.000 1.171 101 K HN 0.770 nan 8.250 nan 0.000 0.426 102 T N -2.017 112.377 114.554 -0.266 0.000 2.900 102 T HA 0.676 5.022 4.350 -0.007 0.000 0.303 102 T C -1.208 173.168 174.700 -0.540 0.000 1.142 102 T CA -0.886 61.004 62.100 -0.350 0.000 1.007 102 T CB 1.677 70.304 68.868 -0.402 0.000 1.156 102 T HN 0.356 nan 8.240 nan 0.000 0.490 103 V N 1.482 121.264 119.914 -0.220 0.000 3.000 103 V HA 0.601 4.717 4.120 -0.007 0.000 0.300 103 V C -1.484 174.636 176.094 0.043 0.000 1.251 103 V CA -0.693 61.583 62.300 -0.040 0.000 0.972 103 V CB 2.268 34.219 31.823 0.214 0.000 1.065 103 V HN 1.058 nan 8.190 nan 0.000 0.431 104 V N 5.552 125.443 119.914 -0.039 0.000 2.394 104 V HA 0.476 4.592 4.120 -0.007 0.000 0.282 104 V C -0.419 175.624 176.094 -0.085 0.000 1.031 104 V CA -0.499 61.611 62.300 -0.317 0.000 0.881 104 V CB 1.280 32.319 31.823 -1.306 0.000 0.982 104 V HN 0.974 nan 8.190 nan 0.000 0.451 105 H N 4.758 123.703 119.070 -0.208 0.000 2.476 105 H HA 0.543 5.095 4.556 -0.007 0.000 0.328 105 H C -0.786 174.355 175.328 -0.311 0.000 1.073 105 H CA -0.894 55.062 56.048 -0.153 0.000 1.229 105 H CB 1.536 31.240 29.762 -0.097 0.000 1.432 105 H HN 0.561 nan 8.280 nan 0.000 0.477 106 L N 6.462 127.318 121.223 -0.611 0.000 2.312 106 L HA 0.192 4.528 4.340 -0.007 0.000 0.287 106 L C -0.526 175.750 176.870 -0.990 0.000 1.091 106 L CA -0.139 54.264 54.840 -0.729 0.000 0.846 106 L CB -0.668 40.895 42.059 -0.827 0.000 1.219 106 L HN 0.815 nan 8.230 nan 0.000 0.439 107 H N 4.864 123.346 119.070 -0.980 0.000 3.026 107 H HA 0.430 4.982 4.556 -0.007 0.000 0.289 107 H C 1.257 176.430 175.328 -0.258 0.000 1.022 107 H CA 1.092 56.762 56.048 -0.630 0.000 1.477 107 H CB 0.492 29.887 29.762 -0.611 0.000 1.510 107 H HN 0.928 nan 8.280 nan 0.000 0.535 108 G N 2.981 111.744 108.800 -0.061 0.000 2.194 108 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.236 108 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.236 108 G C 0.639 175.492 174.900 -0.080 0.000 0.987 108 G CA -0.064 45.056 45.100 0.034 0.000 0.635 108 G HN 1.011 nan 8.290 nan 0.000 0.520 109 G N -0.096 108.595 108.800 -0.180 0.000 2.365 109 G HA2 0.515 4.471 3.960 -0.007 0.000 0.249 109 G HA3 0.515 4.471 3.960 -0.007 0.000 0.249 109 G C 0.291 175.178 174.900 -0.022 0.000 1.288 109 G CA 0.335 45.338 45.100 -0.163 0.000 0.887 109 G HN 0.950 nan 8.290 nan 0.000 0.524 110 V N 3.539 123.455 119.914 0.003 0.000 2.313 110 V HA 0.260 4.376 4.120 -0.007 0.000 0.252 110 V C 0.382 176.635 176.094 0.265 0.000 1.112 110 V CA 0.102 62.443 62.300 0.069 0.000 0.984 110 V CB -0.193 31.611 31.823 -0.031 0.000 1.157 110 V HN 0.742 nan 8.190 nan 0.000 0.493 111 T N 6.983 121.727 114.554 0.318 0.000 2.886 111 T HA 0.435 4.781 4.350 -0.007 0.000 0.292 111 T C -2.719 172.052 174.700 0.118 0.000 1.012 111 T CA -1.388 60.842 62.100 0.216 0.000 0.982 111 T CB 2.273 71.283 68.868 0.236 0.000 1.018 111 T HN 0.229 nan 8.240 nan 0.000 0.451 112 P HA 0.054 nan 4.420 nan 0.000 0.267 112 P C 0.663 177.858 177.300 -0.175 0.000 1.200 112 P CA -0.099 62.751 63.100 -0.418 0.000 0.772 112 P CB 0.578 31.975 31.700 -0.505 0.000 0.855 113 D N 1.963 122.232 120.400 -0.218 0.000 2.149 113 D HA -0.225 4.411 4.640 -0.007 0.000 0.198 113 D C 0.827 176.924 176.300 -0.338 0.000 0.990 113 D CA 1.567 55.282 54.000 -0.475 0.000 0.839 113 D CB -0.914 39.431 40.800 -0.759 0.000 0.948 113 D HN 0.431 nan 8.370 nan 0.000 0.460 114 D N -0.172 120.047 120.400 -0.301 0.000 2.363 114 D HA -0.023 4.613 4.640 -0.007 0.000 0.226 114 D C 0.844 176.831 176.300 -0.521 0.000 1.020 114 D CA 0.223 54.042 54.000 -0.301 0.000 0.892 114 D CB -0.141 40.520 40.800 -0.233 0.000 0.900 114 D HN 0.138 nan 8.370 nan 0.000 0.531 115 S N -0.237 115.089 115.700 -0.623 0.000 2.578 115 S HA 0.027 4.493 4.470 -0.007 0.000 0.231 115 S C 0.791 174.969 174.600 -0.703 0.000 0.994 115 S CA -0.339 57.148 58.200 -1.188 0.000 0.956 115 S CB 0.472 63.236 63.200 -0.728 0.000 0.870 115 S HN 0.126 nan 8.310 nan 0.000 0.494 116 D N 1.672 121.934 120.400 -0.231 0.000 2.347 116 D HA 0.153 4.789 4.640 -0.007 0.000 0.213 116 D C 1.170 177.689 176.300 0.365 0.000 0.985 116 D CA 0.887 55.002 54.000 0.192 0.000 0.879 116 D CB 0.022 41.012 40.800 0.317 0.000 0.919 116 D HN 0.403 nan 8.370 nan 0.000 0.526 117 G N 0.320 109.308 108.800 0.314 0.000 2.303 117 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.260 117 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.260 117 G C -0.172 174.837 174.900 0.182 0.000 1.106 117 G CA -0.096 45.258 45.100 0.423 0.000 0.900 117 G HN 0.363 nan 8.290 nan 0.000 0.495 118 Y N 0.546 120.870 120.300 0.039 0.000 2.712 118 Y HA 0.284 4.830 4.550 -0.006 0.000 0.333 118 Y C -0.498 175.391 175.900 -0.018 0.000 1.225 118 Y CA -0.310 57.750 58.100 -0.066 0.000 1.499 118 Y CB 0.861 39.298 38.460 -0.039 0.000 1.288 118 Y HN 0.144 nan 8.280 nan 0.000 0.575 119 P HA -0.164 nan 4.420 nan 0.000 0.219 119 P C 0.103 177.437 177.300 0.056 0.000 1.146 119 P CA 1.800 64.733 63.100 -0.278 0.000 0.808 119 P CB 0.249 31.562 31.700 -0.646 0.000 0.779 120 E N -1.180 119.092 120.200 0.119 0.000 2.444 120 E HA 0.244 4.590 4.350 -0.007 0.000 0.191 120 E C 0.893 177.693 176.600 0.333 0.000 1.041 120 E CA -0.198 56.452 56.400 0.417 0.000 0.883 120 E CB 0.008 30.061 29.700 0.589 0.000 1.024 120 E HN 0.116 nan 8.360 nan 0.000 0.470 121 A N 1.438 124.486 122.820 0.379 0.000 2.577 121 A HA 0.089 4.405 4.320 -0.007 0.000 0.280 121 A C 0.369 178.228 177.584 0.458 0.000 1.331 121 A CA -0.770 51.496 52.037 0.381 0.000 0.935 121 A CB -0.452 18.795 19.000 0.412 0.000 1.082 121 A HN 0.359 nan 8.150 nan 0.000 0.525 122 W N -0.529 121.009 121.300 0.397 0.000 2.034 122 W HA 0.502 5.158 4.660 -0.007 0.000 0.357 122 W C -0.726 176.026 176.519 0.389 0.000 1.326 122 W CA -0.402 57.078 57.345 0.225 0.000 1.318 122 W CB -0.366 29.114 29.460 0.032 0.000 1.193 122 W HN 0.292 nan 8.180 nan 0.000 0.620 123 F N -0.227 120.143 119.950 0.700 0.000 2.631 123 F HA 0.575 5.098 4.527 -0.006 0.000 0.308 123 F C -0.155 175.865 175.800 0.366 0.000 1.097 123 F CA -1.367 56.925 58.000 0.487 0.000 0.952 123 F CB 0.686 39.945 39.000 0.431 0.000 1.307 123 F HN 0.420 nan 8.300 nan 0.000 0.450 124 S N 0.372 116.330 115.700 0.431 0.000 2.666 124 S HA 0.425 4.891 4.470 -0.007 0.000 0.279 124 S C -0.315 174.355 174.600 0.117 0.000 1.149 124 S CA -0.991 57.319 58.200 0.183 0.000 1.020 124 S CB 0.833 64.129 63.200 0.159 0.000 1.127 124 S HN 0.928 nan 8.310 nan 0.000 0.537 125 K N 0.538 120.945 120.400 0.012 0.000 2.511 125 K HA -0.025 4.291 4.320 -0.007 0.000 0.280 125 K C -0.630 175.943 176.600 -0.045 0.000 1.008 125 K CA 0.835 57.096 56.287 -0.044 0.000 1.050 125 K CB -0.450 32.016 32.500 -0.056 0.000 0.889 125 K HN 0.589 nan 8.250 nan 0.000 0.484 126 D N 3.762 124.077 120.400 -0.141 0.000 2.983 126 D HA -0.243 4.393 4.640 -0.007 0.000 0.225 126 D C -0.378 175.934 176.300 0.020 0.000 1.174 126 D CA 1.453 55.391 54.000 -0.103 0.000 0.831 126 D CB -1.403 39.406 40.800 0.014 0.000 1.104 126 D HN 0.708 nan 8.370 nan 0.000 0.421 127 F N -1.733 118.274 119.950 0.094 0.000 3.084 127 F HA -0.276 4.247 4.527 -0.007 0.000 0.286 127 F C 1.657 177.442 175.800 -0.025 0.000 0.855 127 F CA 1.121 59.127 58.000 0.010 0.000 1.091 127 F CB -2.223 36.708 39.000 -0.116 0.000 1.177 127 F HN 0.257 nan 8.300 nan 0.000 0.542 128 E N 0.165 120.449 120.200 0.139 0.000 2.077 128 E HA -0.151 4.195 4.350 -0.007 0.000 0.193 128 E C 0.735 177.387 176.600 0.086 0.000 0.989 128 E CA 1.455 57.913 56.400 0.096 0.000 0.800 128 E CB 0.195 29.941 29.700 0.077 0.000 0.746 128 E HN 0.654 nan 8.360 nan 0.000 0.452 129 Q N 0.118 120.002 119.800 0.139 0.000 2.365 129 Q HA 0.319 4.655 4.340 -0.007 0.000 0.269 129 Q C -1.112 174.971 176.000 0.138 0.000 1.061 129 Q CA -0.588 55.310 55.803 0.159 0.000 0.816 129 Q CB 2.294 31.202 28.738 0.284 0.000 1.325 129 Q HN 0.110 nan 8.270 nan 0.000 0.446 130 T N -2.099 112.364 114.554 -0.153 0.000 2.900 130 T HA 0.698 5.044 4.350 -0.007 0.000 0.295 130 T C 0.256 174.402 174.700 -0.923 0.000 1.044 130 T CA -0.791 60.998 62.100 -0.518 0.000 0.995 130 T CB 1.565 69.915 68.868 -0.863 0.000 1.072 130 T HN 0.624 nan 8.240 nan 0.000 0.473 131 G N 1.544 109.428 108.800 -1.526 0.000 2.667 131 G HA2 0.462 4.418 3.960 -0.007 0.000 0.250 131 G HA3 0.462 4.418 3.960 -0.007 0.000 0.250 131 G C -1.206 173.486 174.900 -0.347 0.000 1.212 131 G CA -1.504 42.755 45.100 -1.402 0.000 0.874 131 G HN 0.593 nan 8.290 nan 0.000 0.561 132 P HA -0.092 nan 4.420 nan 0.000 0.222 132 P C 0.317 177.572 177.300 -0.076 0.000 1.147 132 P CA 1.234 64.328 63.100 -0.010 0.000 0.790 132 P CB 0.109 31.860 31.700 0.084 0.000 0.780 133 Y N -2.381 117.966 120.300 0.077 0.000 2.485 133 Y HA 0.262 4.808 4.550 -0.006 0.000 0.260 133 Y C 0.972 176.925 175.900 0.088 0.000 1.173 133 Y CA -0.984 57.157 58.100 0.069 0.000 1.252 133 Y CB -0.549 37.971 38.460 0.101 0.000 1.123 133 Y HN -0.189 nan 8.280 nan 0.000 0.524 134 F N 1.875 121.866 119.950 0.069 0.000 2.578 134 F HA 0.125 4.648 4.527 -0.007 0.000 0.376 134 F C 0.925 176.744 175.800 0.032 0.000 1.085 134 F CA 0.418 58.465 58.000 0.079 0.000 1.260 134 F CB 0.727 39.741 39.000 0.023 0.000 1.095 134 F HN -0.069 nan 8.300 nan 0.000 0.573 135 K N 4.509 124.674 120.400 -0.391 0.000 2.462 135 K HA 0.166 4.482 4.320 -0.007 0.000 0.201 135 K C -0.511 175.860 176.600 -0.382 0.000 1.268 135 K CA -0.124 56.023 56.287 -0.234 0.000 0.933 135 K CB 0.821 33.224 32.500 -0.161 0.000 1.162 135 K HN 0.672 nan 8.250 nan 0.000 0.527 136 R N -0.175 119.853 120.500 -0.787 0.000 2.643 136 R HA 0.327 4.663 4.340 -0.007 0.000 0.269 136 R C -0.357 175.652 176.300 -0.485 0.000 1.037 136 R CA -0.697 55.140 56.100 -0.438 0.000 0.894 136 R CB 1.167 31.363 30.300 -0.174 0.000 1.238 136 R HN -0.166 nan 8.270 nan 0.000 0.459 137 E N 0.678 120.687 120.200 -0.319 0.000 2.122 137 E HA 0.032 4.378 4.350 -0.007 0.000 0.190 137 E C -0.049 176.491 176.600 -0.100 0.000 0.977 137 E CA 0.725 56.862 56.400 -0.437 0.000 0.820 137 E CB 0.481 29.734 29.700 -0.746 0.000 0.770 137 E HN 0.278 nan 8.360 nan 0.000 0.462 138 V N 2.666 122.596 119.914 0.027 0.000 2.333 138 V HA 0.124 4.240 4.120 -0.007 0.000 0.274 138 V C -0.609 175.680 176.094 0.324 0.000 1.028 138 V CA -0.675 61.727 62.300 0.170 0.000 0.851 138 V CB -0.054 31.880 31.823 0.185 0.000 1.000 138 V HN 0.066 nan 8.190 nan 0.000 0.456 139 Y N 3.245 123.562 120.300 0.029 0.000 2.346 139 Y HA 0.290 4.836 4.550 -0.007 0.000 0.330 139 Y C 0.624 176.325 175.900 -0.332 0.000 1.178 139 Y CA -0.747 57.276 58.100 -0.128 0.000 1.331 139 Y CB 0.394 38.824 38.460 -0.050 0.000 1.253 139 Y HN 0.618 nan 8.280 nan 0.000 0.529 140 H N 4.023 122.771 119.070 -0.536 0.000 2.551 140 H HA 0.309 4.862 4.556 -0.007 0.000 0.321 140 H C -1.677 173.246 175.328 -0.676 0.000 1.028 140 H CA -0.753 54.836 56.048 -0.765 0.000 1.215 140 H CB 0.508 29.941 29.762 -0.548 0.000 1.414 140 H HN 0.530 nan 8.280 nan 0.000 0.480 141 Y N 6.285 126.450 120.300 -0.224 0.000 2.575 141 Y HA 0.238 4.784 4.550 -0.007 0.000 0.326 141 Y C -2.014 173.753 175.900 -0.221 0.000 0.979 141 Y CA -2.952 55.038 58.100 -0.183 0.000 1.286 141 Y CB 1.284 39.753 38.460 0.015 0.000 1.093 141 Y HN 0.670 nan 8.280 nan 0.000 0.501 142 P HA -0.094 nan 4.420 nan 0.000 0.226 142 P C -0.217 177.107 177.300 0.040 0.000 1.153 142 P CA 0.941 63.963 63.100 -0.130 0.000 0.777 142 P CB 0.284 31.897 31.700 -0.145 0.000 0.794 143 N N -1.226 117.523 118.700 0.081 0.000 2.725 143 N HA -0.196 4.540 4.740 -0.007 0.000 0.249 143 N C -0.558 174.980 175.510 0.047 0.000 1.103 143 N CA 0.725 53.831 53.050 0.093 0.000 0.707 143 N CB -2.002 36.568 38.487 0.138 0.000 1.043 143 N HN 0.473 nan 8.380 nan 0.000 0.553 144 Q N 0.741 120.556 119.800 0.026 0.000 3.027 144 Q HA 0.126 4.462 4.340 -0.007 0.000 0.260 144 Q C 0.586 176.549 176.000 -0.061 0.000 1.379 144 Q CA 0.107 55.903 55.803 -0.011 0.000 1.038 144 Q CB 0.288 29.020 28.738 -0.009 0.000 1.578 144 Q HN 0.499 nan 8.270 nan 0.000 0.571 145 Q N -0.595 119.172 119.800 -0.056 0.000 2.630 145 Q HA 0.444 4.780 4.340 -0.007 0.000 0.295 145 Q C -1.046 174.903 176.000 -0.085 0.000 0.944 145 Q CA -1.177 54.565 55.803 -0.102 0.000 0.766 145 Q CB 1.205 29.882 28.738 -0.102 0.000 1.471 145 Q HN 0.184 nan 8.270 nan 0.000 0.416 146 R N 0.225 120.648 120.500 -0.128 0.000 2.698 146 R HA 0.268 4.604 4.340 -0.007 0.000 0.266 146 R C 0.609 176.878 176.300 -0.052 0.000 1.026 146 R CA 0.594 56.638 56.100 -0.094 0.000 1.102 146 R CB 0.056 30.277 30.300 -0.131 0.000 0.978 146 R HN 0.745 nan 8.270 nan 0.000 0.436 147 G N 0.470 109.255 108.800 -0.025 0.000 2.353 147 G HA2 0.354 4.310 3.960 -0.007 0.000 0.239 147 G HA3 0.354 4.310 3.960 -0.007 0.000 0.239 147 G C -0.550 174.335 174.900 -0.025 0.000 1.295 147 G CA 0.287 45.376 45.100 -0.017 0.000 0.884 147 G HN 0.694 nan 8.290 nan 0.000 0.537 148 A N 1.787 124.588 122.820 -0.031 0.000 2.544 148 A HA 0.582 4.898 4.320 -0.007 0.000 0.291 148 A C -0.734 176.845 177.584 -0.008 0.000 1.055 148 A CA -0.835 51.191 52.037 -0.019 0.000 0.651 148 A CB 0.578 19.571 19.000 -0.012 0.000 1.296 148 A HN 0.764 nan 8.150 nan 0.000 0.431 149 I N 1.664 122.239 120.570 0.009 0.000 2.322 149 I HA 0.327 4.493 4.170 -0.007 0.000 0.292 149 I C -0.240 175.941 176.117 0.106 0.000 1.060 149 I CA 0.130 61.456 61.300 0.042 0.000 1.309 149 I CB 0.232 38.245 38.000 0.020 0.000 1.415 149 I HN 0.425 nan 8.210 nan 0.000 0.492 150 L N 6.118 127.447 121.223 0.175 0.000 2.347 150 L HA 0.668 5.004 4.340 -0.007 0.000 0.268 150 L C -0.707 176.387 176.870 0.373 0.000 1.019 150 L CA -0.797 54.184 54.840 0.235 0.000 0.806 150 L CB 1.663 43.789 42.059 0.111 0.000 1.339 150 L HN 0.637 nan 8.230 nan 0.000 0.463 151 W N 0.537 121.857 121.300 0.033 0.000 3.137 151 W HA 0.515 5.171 4.660 -0.006 0.000 0.324 151 W C -2.228 174.332 176.519 0.068 0.000 1.253 151 W CA -1.447 55.923 57.345 0.043 0.000 1.183 151 W CB 0.447 29.885 29.460 -0.037 0.000 1.424 151 W HN 0.486 nan 8.180 nan 0.000 0.566 152 Y N 0.572 120.849 120.300 -0.039 0.000 2.485 152 Y HA 0.796 5.343 4.550 -0.006 0.000 0.345 152 Y C -0.707 175.080 175.900 -0.189 0.000 0.998 152 Y CA -1.202 56.686 58.100 -0.353 0.000 1.059 152 Y CB 1.657 39.893 38.460 -0.373 0.000 1.234 152 Y HN 0.714 nan 8.280 nan 0.000 0.461 153 H N -1.296 117.676 119.070 -0.165 0.000 3.003 153 H HA 0.404 4.956 4.556 -0.006 0.000 0.327 153 H C -1.954 173.431 175.328 0.095 0.000 1.353 153 H CA -1.268 54.777 56.048 -0.004 0.000 1.142 153 H CB 1.079 30.705 29.762 -0.226 0.000 1.864 153 H HN 0.730 nan 8.280 nan 0.000 0.529 154 D N -0.616 119.985 120.400 0.335 0.000 2.423 154 D HA 0.065 4.701 4.640 -0.007 0.000 0.238 154 D C 0.071 176.507 176.300 0.227 0.000 1.142 154 D CA 0.372 54.501 54.000 0.214 0.000 0.884 154 D CB 0.473 41.357 40.800 0.140 0.000 1.199 154 D HN 0.693 nan 8.370 nan 0.000 0.438 155 H N 1.545 120.648 119.070 0.055 0.000 2.865 155 H HA 0.337 4.889 4.556 -0.006 0.000 0.247 155 H C -0.876 174.399 175.328 -0.088 0.000 1.181 155 H CA -0.285 55.761 56.048 -0.004 0.000 0.975 155 H CB 0.160 29.917 29.762 -0.009 0.000 1.899 155 H HN 0.425 nan 8.280 nan 0.000 0.651 156 A N 1.452 124.297 122.820 0.042 0.000 2.477 156 A HA 0.212 4.528 4.320 -0.007 0.000 0.246 156 A C 0.753 178.251 177.584 -0.143 0.000 1.078 156 A CA -0.382 51.646 52.037 -0.014 0.000 0.770 156 A CB -0.052 18.902 19.000 -0.077 0.000 1.011 156 A HN 0.435 nan 8.150 nan 0.000 0.494 157 M N 3.377 122.877 119.600 -0.166 0.000 2.290 157 M HA 0.299 4.774 4.480 -0.007 0.000 0.356 157 M C 1.054 177.111 176.300 -0.404 0.000 1.448 157 M CA 1.530 56.623 55.300 -0.344 0.000 0.993 157 M CB -1.064 31.344 32.600 -0.321 0.000 1.934 157 M HN 2.246 nan 8.290 nan 0.000 0.461 158 A N 4.071 126.667 122.820 -0.374 0.000 3.153 158 A HA -0.214 4.102 4.320 -0.007 0.000 0.265 158 A C 0.651 178.056 177.584 -0.298 0.000 1.212 158 A CA 1.709 53.561 52.037 -0.309 0.000 1.018 158 A CB -2.323 16.494 19.000 -0.305 0.000 1.130 158 A HN 0.853 nan 8.150 nan 0.000 0.873 159 L N -1.957 119.095 121.223 -0.286 0.000 3.086 159 L HA 0.107 4.443 4.340 -0.007 0.000 0.274 159 L C 1.973 178.702 176.870 -0.234 0.000 1.184 159 L CA 0.658 55.338 54.840 -0.268 0.000 1.002 159 L CB 0.209 42.140 42.059 -0.214 0.000 1.383 159 L HN 0.330 nan 8.230 nan 0.000 0.582 160 T N 0.769 115.184 114.554 -0.231 0.000 2.720 160 T HA -0.195 4.151 4.350 -0.007 0.000 0.268 160 T C 1.990 176.567 174.700 -0.205 0.000 1.037 160 T CA 1.850 63.828 62.100 -0.205 0.000 1.144 160 T CB -0.159 68.535 68.868 -0.289 0.000 0.864 160 T HN 0.452 nan 8.240 nan 0.000 0.444 161 R N 1.248 121.602 120.500 -0.243 0.000 2.120 161 R HA 0.005 4.341 4.340 -0.007 0.000 0.234 161 R C 2.176 178.219 176.300 -0.429 0.000 1.123 161 R CA 1.301 57.244 56.100 -0.262 0.000 0.975 161 R CB -0.758 29.407 30.300 -0.225 0.000 0.866 161 R HN 0.354 nan 8.270 nan 0.000 0.446 162 L N 0.756 121.674 121.223 -0.509 0.000 2.127 162 L HA -0.008 4.327 4.340 -0.007 0.000 0.203 162 L C 1.842 178.490 176.870 -0.370 0.000 1.080 162 L CA 0.835 55.272 54.840 -0.673 0.000 0.768 162 L CB -0.536 41.022 42.059 -0.835 0.000 0.924 162 L HN 0.177 nan 8.230 nan 0.000 0.444 163 N N -0.046 118.561 118.700 -0.154 0.000 2.188 163 N HA -0.112 4.624 4.740 -0.007 0.000 0.184 163 N C 1.888 177.393 175.510 -0.009 0.000 1.018 163 N CA 0.981 54.042 53.050 0.019 0.000 0.858 163 N CB -0.358 38.187 38.487 0.098 0.000 0.989 163 N HN 0.067 nan 8.380 nan 0.000 0.426 164 V N 0.444 120.339 119.914 -0.031 0.000 2.307 164 V HA -0.221 3.895 4.120 -0.007 0.000 0.245 164 V C 1.974 178.053 176.094 -0.025 0.000 1.045 164 V CA 1.258 63.571 62.300 0.023 0.000 1.024 164 V CB -0.705 31.139 31.823 0.035 0.000 0.651 164 V HN 0.237 nan 8.190 nan 0.000 0.449 165 Y N 1.411 121.561 120.300 -0.249 0.000 2.207 165 Y HA -0.238 4.307 4.550 -0.007 0.000 0.287 165 Y C 2.369 178.064 175.900 -0.343 0.000 1.156 165 Y CA 1.326 59.232 58.100 -0.323 0.000 1.182 165 Y CB -0.430 37.703 38.460 -0.545 0.000 0.979 165 Y HN 0.177 nan 8.280 nan 0.000 0.521 166 A N -0.749 121.903 122.820 -0.282 0.000 2.070 166 A HA 0.118 4.434 4.320 -0.007 0.000 0.220 166 A C 1.978 179.394 177.584 -0.279 0.000 1.159 166 A CA 1.620 53.487 52.037 -0.283 0.000 0.656 166 A CB -1.102 17.673 19.000 -0.375 0.000 0.800 166 A HN 0.904 nan 8.150 nan 0.000 0.453 167 G N -2.378 106.249 108.800 -0.288 0.000 2.321 167 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.174 167 G HA3 -0.068 3.888 3.960 -0.007 0.000 0.174 167 G C 0.063 174.987 174.900 0.041 0.000 1.008 167 G CA -0.126 44.762 45.100 -0.354 0.000 0.739 167 G HN 0.311 nan 8.290 nan 0.000 0.502 168 L N 2.221 123.448 121.223 0.007 0.000 2.384 168 L HA 0.521 4.857 4.340 -0.007 0.000 0.258 168 L C 0.520 177.573 176.870 0.306 0.000 1.266 168 L CA -0.509 54.269 54.840 -0.103 0.000 1.162 168 L CB 0.319 42.231 42.059 -0.245 0.000 1.375 168 L HN 0.284 nan 8.230 nan 0.000 0.420 169 V N -1.449 118.709 119.914 0.407 0.000 2.971 169 V HA 1.068 5.184 4.120 -0.007 0.000 0.309 169 V C -0.210 175.953 176.094 0.114 0.000 1.130 169 V CA -0.416 62.106 62.300 0.371 0.000 0.964 169 V CB 1.803 33.893 31.823 0.445 0.000 1.029 169 V HN 0.386 nan 8.190 nan 0.000 0.427 170 G N 0.860 109.442 108.800 -0.363 0.000 2.623 170 G HA2 0.879 4.835 3.960 -0.007 0.000 0.290 170 G HA3 0.879 4.835 3.960 -0.007 0.000 0.290 170 G C -0.976 173.720 174.900 -0.340 0.000 1.437 170 G CA -0.296 44.463 45.100 -0.568 0.000 0.798 170 G HN 1.678 nan 8.290 nan 0.000 0.488 171 A N -0.459 122.372 122.820 0.019 0.000 2.303 171 A HA 0.778 5.093 4.320 -0.007 0.000 0.317 171 A C -1.467 176.345 177.584 0.379 0.000 1.149 171 A CA -0.547 51.607 52.037 0.195 0.000 0.822 171 A CB 1.155 20.224 19.000 0.114 0.000 1.131 171 A HN 1.473 nan 8.150 nan 0.000 0.493 172 Y N 1.585 122.001 120.300 0.193 0.000 2.332 172 Y HA 0.599 5.145 4.550 -0.007 0.000 0.325 172 Y C -1.276 174.631 175.900 0.012 0.000 1.054 172 Y CA -0.750 57.421 58.100 0.118 0.000 1.119 172 Y CB 1.214 39.750 38.460 0.127 0.000 1.168 172 Y HN 0.550 nan 8.280 nan 0.000 0.439 173 I N 7.363 127.863 120.570 -0.115 0.000 2.378 173 I HA 0.412 4.578 4.170 -0.007 0.000 0.291 173 I C -0.643 175.255 176.117 -0.365 0.000 0.992 173 I CA -0.494 60.684 61.300 -0.203 0.000 1.154 173 I CB 1.520 39.348 38.000 -0.287 0.000 1.315 173 I HN 0.510 nan 8.210 nan 0.000 0.448 174 I N 5.799 126.238 120.570 -0.218 0.000 2.315 174 I HA 0.244 4.410 4.170 -0.007 0.000 0.291 174 I C -0.325 175.648 176.117 -0.239 0.000 1.006 174 I CA -0.539 60.664 61.300 -0.163 0.000 1.265 174 I CB 0.403 38.407 38.000 0.008 0.000 1.387 174 I HN 0.437 nan 8.210 nan 0.000 0.475 175 H N 4.659 123.730 119.070 0.000 0.000 2.556 175 H HA 0.213 4.765 4.556 -0.007 0.000 0.310 175 H C -0.809 174.522 175.328 0.005 0.000 1.057 175 H CA -0.583 55.465 56.048 0.000 0.000 1.264 175 H CB 1.564 31.322 29.762 -0.006 0.000 1.404 175 H HN 0.467 nan 8.280 nan 0.000 0.462 176 D N 5.265 125.730 120.400 0.109 0.000 2.313 176 D HA 0.103 4.739 4.640 -0.007 0.000 0.239 176 D C -1.538 174.798 176.300 0.061 0.000 1.142 176 D CA -2.346 51.693 54.000 0.065 0.000 0.847 176 D CB 1.766 42.586 40.800 0.034 0.000 1.082 176 D HN 0.214 nan 8.370 nan 0.000 0.480 177 P HA -0.172 nan 4.420 nan 0.000 0.221 177 P C 0.925 178.239 177.300 0.022 0.000 1.145 177 P CA 1.017 64.135 63.100 0.030 0.000 0.795 177 P CB 0.062 31.776 31.700 0.023 0.000 0.775 178 K N 0.561 120.975 120.400 0.023 0.000 2.442 178 K HA -0.103 4.213 4.320 -0.007 0.000 0.198 178 K C 1.954 178.565 176.600 0.020 0.000 1.042 178 K CA 0.954 57.252 56.287 0.019 0.000 0.958 178 K CB -0.424 32.086 32.500 0.017 0.000 0.766 178 K HN 0.073 nan 8.250 nan 0.000 0.474 179 E N 0.989 121.204 120.200 0.025 0.000 2.299 179 E HA -0.074 4.272 4.350 -0.007 0.000 0.193 179 E C 1.267 177.879 176.600 0.019 0.000 0.998 179 E CA 0.195 56.610 56.400 0.025 0.000 0.851 179 E CB 0.270 29.992 29.700 0.037 0.000 0.795 179 E HN 0.163 nan 8.360 nan 0.000 0.492 180 K N 1.179 121.588 120.400 0.015 0.000 2.103 180 K HA -0.185 4.131 4.320 -0.007 0.000 0.207 180 K C 2.168 178.769 176.600 0.001 0.000 1.048 180 K CA 1.439 57.728 56.287 0.003 0.000 0.930 180 K CB -0.325 32.172 32.500 -0.005 0.000 0.716 180 K HN 0.331 nan 8.250 nan 0.000 0.444 181 R N 0.708 121.212 120.500 0.006 0.000 2.241 181 R HA -0.045 4.291 4.340 -0.007 0.000 0.224 181 R C 2.022 178.326 176.300 0.007 0.000 1.101 181 R CA 0.891 56.994 56.100 0.006 0.000 0.995 181 R CB -0.598 29.708 30.300 0.010 0.000 0.870 181 R HN 0.107 nan 8.270 nan 0.000 0.463 182 L N 0.882 122.110 121.223 0.008 0.000 2.376 182 L HA 0.029 4.365 4.340 -0.007 0.000 0.219 182 L C 0.559 177.427 176.870 -0.003 0.000 1.133 182 L CA 0.808 55.653 54.840 0.007 0.000 0.816 182 L CB -0.346 41.718 42.059 0.009 0.000 0.933 182 L HN 0.219 nan 8.230 nan 0.000 0.449 183 K N 0.056 120.452 120.400 -0.008 0.000 3.129 183 K HA -0.185 4.131 4.320 -0.007 0.000 0.273 183 K C -0.108 176.476 176.600 -0.026 0.000 1.123 183 K CA 0.248 56.524 56.287 -0.019 0.000 0.800 183 K CB -2.172 30.316 32.500 -0.021 0.000 1.238 183 K HN 0.278 nan 8.250 nan 0.000 0.492 184 L N 0.838 122.049 121.223 -0.019 0.000 2.483 184 L HA 0.085 4.421 4.340 -0.007 0.000 0.275 184 L C -1.655 175.196 176.870 -0.032 0.000 1.220 184 L CA -1.678 53.147 54.840 -0.024 0.000 0.833 184 L CB -0.154 41.898 42.059 -0.010 0.000 1.102 184 L HN -0.150 nan 8.230 nan 0.000 0.490 185 P HA 0.016 nan 4.420 nan 0.000 0.264 185 P C -0.934 176.355 177.300 -0.019 0.000 1.183 185 P CA 0.464 63.529 63.100 -0.059 0.000 0.763 185 P CB 0.689 32.332 31.700 -0.095 0.000 0.807 186 S N 1.721 117.431 115.700 0.017 0.000 2.661 186 S HA 0.485 4.951 4.470 -0.007 0.000 0.285 186 S C -0.392 174.218 174.600 0.017 0.000 1.138 186 S CA -0.520 57.687 58.200 0.010 0.000 0.855 186 S CB 1.261 64.454 63.200 -0.012 0.000 1.136 186 S HN 0.528 nan 8.310 nan 0.000 0.484 187 D N 1.489 121.869 120.400 -0.034 0.000 3.845 187 D HA -0.252 4.384 4.640 -0.007 0.000 0.144 187 D C 1.076 177.282 176.300 -0.156 0.000 0.889 187 D CA 1.544 55.500 54.000 -0.073 0.000 1.096 187 D CB -0.893 39.874 40.800 -0.055 0.000 0.515 187 D HN 0.783 nan 8.370 nan 0.000 0.525 188 E N 0.191 120.195 120.200 -0.326 0.000 2.265 188 E HA -0.187 4.159 4.350 -0.007 0.000 0.196 188 E C 1.272 177.467 176.600 -0.676 0.000 0.996 188 E CA 0.996 57.077 56.400 -0.532 0.000 0.832 188 E CB -0.148 29.108 29.700 -0.739 0.000 0.756 188 E HN 0.509 nan 8.360 nan 0.000 0.491 189 Y N -0.167 120.023 120.300 -0.184 0.000 2.493 189 Y HA 0.226 4.772 4.550 -0.007 0.000 0.275 189 Y C -0.133 175.608 175.900 -0.265 0.000 1.183 189 Y CA -0.304 57.534 58.100 -0.438 0.000 1.258 189 Y CB 0.473 38.557 38.460 -0.627 0.000 1.108 189 Y HN -0.102 nan 8.280 nan 0.000 0.521 190 D N 0.710 121.065 120.400 -0.076 0.000 2.469 190 D HA 0.427 5.063 4.640 -0.007 0.000 0.251 190 D C -1.449 174.860 176.300 0.014 0.000 1.173 190 D CA -0.287 53.690 54.000 -0.038 0.000 0.882 190 D CB 1.228 42.031 40.800 0.006 0.000 1.129 190 D HN -0.157 nan 8.370 nan 0.000 0.549 191 V N 6.102 126.043 119.914 0.046 0.000 2.483 191 V HA 0.498 4.614 4.120 -0.007 0.000 0.297 191 V C -2.144 174.102 176.094 0.253 0.000 1.027 191 V CA -1.559 60.847 62.300 0.176 0.000 0.855 191 V CB 2.059 34.076 31.823 0.324 0.000 0.995 191 V HN 0.456 nan 8.190 nan 0.000 0.424 192 P HA 0.344 nan 4.420 nan 0.000 0.275 192 P C -1.099 176.268 177.300 0.112 0.000 1.228 192 P CA -0.195 62.978 63.100 0.123 0.000 0.786 192 P CB 1.243 32.981 31.700 0.063 0.000 0.927 193 L N 3.454 124.716 121.223 0.065 0.000 2.401 193 L HA 0.354 4.690 4.340 -0.007 0.000 0.263 193 L C -0.236 176.567 176.870 -0.111 0.000 1.004 193 L CA -0.750 54.078 54.840 -0.021 0.000 0.881 193 L CB 1.077 43.121 42.059 -0.025 0.000 1.219 193 L HN 0.188 nan 8.230 nan 0.000 0.441 194 L N 4.736 125.872 121.223 -0.145 0.000 2.261 194 L HA 0.426 4.762 4.340 -0.007 0.000 0.289 194 L C -0.026 176.714 176.870 -0.217 0.000 1.059 194 L CA 0.205 54.925 54.840 -0.201 0.000 0.816 194 L CB 0.928 42.880 42.059 -0.177 0.000 1.191 194 L HN 0.422 nan 8.230 nan 0.000 0.431 195 I N 3.199 123.616 120.570 -0.255 0.000 2.315 195 I HA 0.409 4.575 4.170 -0.007 0.000 0.291 195 I C 0.021 176.055 176.117 -0.138 0.000 1.006 195 I CA -0.270 60.865 61.300 -0.276 0.000 1.265 195 I CB 1.271 38.953 38.000 -0.530 0.000 1.387 195 I HN 0.583 nan 8.210 nan 0.000 0.475 196 T N 1.176 115.705 114.554 -0.041 0.000 2.937 196 T HA 0.355 4.701 4.350 -0.007 0.000 0.297 196 T C -0.782 173.999 174.700 0.134 0.000 0.991 196 T CA -1.065 61.093 62.100 0.097 0.000 0.990 196 T CB 1.510 70.468 68.868 0.151 0.000 0.991 196 T HN 0.546 nan 8.240 nan 0.000 0.440 197 D N 2.848 123.394 120.400 0.244 0.000 2.264 197 D HA 0.497 5.133 4.640 -0.007 0.000 0.249 197 D C -0.143 176.354 176.300 0.329 0.000 1.070 197 D CA -0.677 53.462 54.000 0.232 0.000 0.912 197 D CB 0.965 41.903 40.800 0.229 0.000 1.193 197 D HN 0.427 nan 8.370 nan 0.000 0.427 198 R N 0.788 121.438 120.500 0.251 0.000 2.707 198 R HA 0.520 4.855 4.340 -0.007 0.000 0.272 198 R C -0.892 175.609 176.300 0.335 0.000 1.011 198 R CA -0.724 55.571 56.100 0.326 0.000 0.893 198 R CB 1.933 32.253 30.300 0.033 0.000 1.233 198 R HN 0.520 nan 8.270 nan 0.000 0.464 199 T N 2.462 117.338 114.554 0.536 0.000 2.797 199 T HA 0.652 4.998 4.350 -0.007 0.000 0.279 199 T C 0.118 175.002 174.700 0.306 0.000 0.991 199 T CA -0.443 61.873 62.100 0.359 0.000 0.979 199 T CB 1.030 70.172 68.868 0.457 0.000 0.943 199 T HN 0.319 nan 8.240 nan 0.000 0.444 200 I N 3.355 124.015 120.570 0.150 0.000 2.466 200 I HA 0.346 4.512 4.170 -0.007 0.000 0.289 200 I C 0.105 176.268 176.117 0.076 0.000 1.026 200 I CA -1.093 60.276 61.300 0.114 0.000 1.078 200 I CB 1.731 39.757 38.000 0.043 0.000 1.249 200 I HN 0.465 nan 8.210 nan 0.000 0.429 201 N N 4.363 123.123 118.700 0.101 0.000 2.354 201 N HA 0.073 4.809 4.740 -0.007 0.000 0.246 201 N C 0.844 176.372 175.510 0.030 0.000 1.285 201 N CA -0.078 53.006 53.050 0.057 0.000 0.925 201 N CB 0.809 39.352 38.487 0.092 0.000 1.174 201 N HN 0.598 nan 8.380 nan 0.000 0.478 202 E N 0.063 120.270 120.200 0.013 0.000 2.160 202 E HA -0.206 4.140 4.350 -0.007 0.000 0.195 202 E C 0.475 177.087 176.600 0.019 0.000 0.991 202 E CA 1.215 57.620 56.400 0.009 0.000 0.810 202 E CB -0.048 29.653 29.700 0.002 0.000 0.742 202 E HN 0.587 nan 8.360 nan 0.000 0.466 203 D N -0.720 119.695 120.400 0.025 0.000 2.352 203 D HA -0.004 4.632 4.640 -0.007 0.000 0.232 203 D C 1.288 177.604 176.300 0.027 0.000 1.055 203 D CA 0.803 54.818 54.000 0.025 0.000 0.891 203 D CB 0.185 41.000 40.800 0.025 0.000 0.897 203 D HN 0.243 nan 8.370 nan 0.000 0.529 204 G N 0.063 108.883 108.800 0.033 0.000 2.217 204 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.246 204 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.246 204 G C 0.426 175.348 174.900 0.037 0.000 0.990 204 G CA 0.362 45.482 45.100 0.034 0.000 0.627 204 G HN 0.869 nan 8.290 nan 0.000 0.522 205 S N 0.872 116.601 115.700 0.048 0.000 2.564 205 S HA 0.644 5.110 4.470 -0.007 0.000 0.278 205 S C 0.639 175.312 174.600 0.122 0.000 1.333 205 S CA -0.674 57.565 58.200 0.065 0.000 1.048 205 S CB 1.365 64.611 63.200 0.076 0.000 0.900 205 S HN 0.684 nan 8.310 nan 0.000 0.505 206 L N 2.524 123.833 121.223 0.143 0.000 2.485 206 L HA 0.259 4.595 4.340 -0.007 0.000 0.275 206 L C 0.032 177.076 176.870 0.290 0.000 1.207 206 L CA -0.241 54.727 54.840 0.213 0.000 0.855 206 L CB 0.016 42.197 42.059 0.204 0.000 1.114 206 L HN 0.740 nan 8.230 nan 0.000 0.485 207 F N 4.003 124.076 119.950 0.203 0.000 2.427 207 F HA 0.414 4.937 4.527 -0.006 0.000 0.346 207 F C -0.782 175.111 175.800 0.154 0.000 1.120 207 F CA -0.519 57.573 58.000 0.152 0.000 1.033 207 F CB 0.854 39.921 39.000 0.112 0.000 1.126 207 F HN 0.235 nan 8.300 nan 0.000 0.462 208 Y N 8.042 127.773 120.300 -0.947 0.000 2.406 208 Y HA 0.504 5.051 4.550 -0.006 0.000 0.340 208 Y C -2.518 172.662 175.900 -1.199 0.000 0.975 208 Y CA -2.682 54.781 58.100 -1.062 0.000 1.056 208 Y CB 1.821 39.657 38.460 -1.039 0.000 1.210 208 Y HN 0.458 nan 8.280 nan 0.000 0.448 209 P HA 0.069 nan 4.420 nan 0.000 0.268 209 P C -0.244 176.786 177.300 -0.450 0.000 1.204 209 P CA 0.304 62.977 63.100 -0.712 0.000 0.768 209 P CB 1.629 33.101 31.700 -0.381 0.000 0.842 210 S N 0.868 116.402 115.700 -0.277 0.000 2.501 210 S HA 0.310 4.776 4.470 -0.007 0.000 0.220 210 S C 0.781 175.299 174.600 -0.137 0.000 0.997 210 S CA 0.572 58.664 58.200 -0.180 0.000 0.919 210 S CB -0.015 63.108 63.200 -0.128 0.000 0.778 210 S HN 0.808 nan 8.310 nan 0.000 0.523 211 A N 1.027 123.777 122.820 -0.116 0.000 2.601 211 A HA 0.669 4.985 4.320 -0.007 0.000 0.291 211 A C -3.176 174.370 177.584 -0.063 0.000 1.075 211 A CA -1.500 50.486 52.037 -0.084 0.000 0.671 211 A CB 0.118 19.082 19.000 -0.060 0.000 1.277 211 A HN -0.020 nan 8.150 nan 0.000 0.417 212 P HA 0.421 nan 4.420 nan 0.000 0.269 212 P C 0.307 177.598 177.300 -0.014 0.000 1.217 212 P CA 0.659 63.744 63.100 -0.026 0.000 0.783 212 P CB 0.246 31.940 31.700 -0.011 0.000 0.898 213 E N 1.025 121.219 120.200 -0.010 0.000 2.413 213 E HA -0.008 4.338 4.350 -0.007 0.000 0.263 213 E C 0.389 176.986 176.600 -0.005 0.000 1.015 213 E CA -0.233 56.163 56.400 -0.006 0.000 0.916 213 E CB -1.085 28.607 29.700 -0.014 0.000 0.947 213 E HN 0.564 nan 8.360 nan 0.000 0.440 214 N N 0.940 119.638 118.700 -0.004 0.000 2.666 214 N HA -0.119 4.616 4.740 -0.007 0.000 0.274 214 N C -2.445 173.065 175.510 0.000 0.000 1.043 214 N CA 0.945 53.993 53.050 -0.002 0.000 0.782 214 N CB -0.943 37.542 38.487 -0.003 0.000 0.912 214 N HN 0.638 nan 8.380 nan 0.000 0.556 215 P HA 0.053 nan 4.420 nan 0.000 0.267 215 P C 0.065 177.369 177.300 0.006 0.000 1.205 215 P CA -0.091 63.008 63.100 -0.001 0.000 0.765 215 P CB 1.084 32.778 31.700 -0.011 0.000 0.828 216 S N 4.025 119.734 115.700 0.015 0.000 2.552 216 S HA 0.057 4.523 4.470 -0.007 0.000 0.289 216 S C -1.233 173.382 174.600 0.026 0.000 1.304 216 S CA -0.852 57.363 58.200 0.025 0.000 1.063 216 S CB -0.263 62.960 63.200 0.038 0.000 0.848 216 S HN 0.264 nan 8.310 nan 0.000 0.499 217 P HA -0.019 nan 4.420 nan 0.000 0.223 217 P C 1.148 178.476 177.300 0.048 0.000 1.144 217 P CA 0.807 63.924 63.100 0.028 0.000 0.783 217 P CB 0.038 31.753 31.700 0.026 0.000 0.771 218 S N -0.885 114.856 115.700 0.069 0.000 2.447 218 S HA -0.003 4.463 4.470 -0.007 0.000 0.233 218 S C 0.911 175.613 174.600 0.170 0.000 1.006 218 S CA 0.437 58.712 58.200 0.124 0.000 0.957 218 S CB -0.655 62.620 63.200 0.125 0.000 0.773 218 S HN 0.142 nan 8.310 nan 0.000 0.507 219 L N 2.539 123.804 121.223 0.070 0.000 2.426 219 L HA 0.243 4.579 4.340 -0.007 0.000 0.271 219 L C -2.182 174.601 176.870 -0.145 0.000 1.169 219 L CA -1.899 52.920 54.840 -0.035 0.000 0.836 219 L CB -0.231 41.804 42.059 -0.040 0.000 1.112 219 L HN -0.004 nan 8.230 nan 0.000 0.465 220 P HA 0.104 nan 4.420 nan 0.000 0.272 220 P C -0.974 176.216 177.300 -0.184 0.000 1.240 220 P CA -0.401 62.508 63.100 -0.319 0.000 0.791 220 P CB 0.490 31.885 31.700 -0.507 0.000 0.978 221 N N 0.887 119.513 118.700 -0.123 0.000 2.480 221 N HA 0.341 5.077 4.740 -0.007 0.000 0.289 221 N C -2.710 172.758 175.510 -0.069 0.000 1.073 221 N CA -1.635 51.360 53.050 -0.091 0.000 0.885 221 N CB 0.800 39.252 38.487 -0.060 0.000 1.421 221 N HN 0.157 nan 8.380 nan 0.000 0.503 222 P HA 0.199 nan 4.420 nan 0.000 0.272 222 P C -0.851 176.348 177.300 -0.168 0.000 1.240 222 P CA -0.332 62.690 63.100 -0.130 0.000 0.791 222 P CB 0.743 32.347 31.700 -0.161 0.000 0.978 223 S N 0.771 116.371 115.700 -0.166 0.000 2.521 223 S HA 0.437 4.903 4.470 -0.007 0.000 0.295 223 S C -0.234 174.268 174.600 -0.163 0.000 1.098 223 S CA -0.968 57.120 58.200 -0.187 0.000 0.999 223 S CB 0.206 63.311 63.200 -0.159 0.000 1.034 223 S HN 0.467 nan 8.310 nan 0.000 0.483 224 I N 5.282 125.739 120.570 -0.189 0.000 2.932 224 I HA 0.189 4.355 4.170 -0.007 0.000 0.295 224 I C -0.122 175.962 176.117 -0.054 0.000 1.227 224 I CA 0.134 61.359 61.300 -0.126 0.000 1.429 224 I CB 0.603 38.505 38.000 -0.164 0.000 1.339 224 I HN 0.515 nan 8.210 nan 0.000 0.589 225 V N 5.019 124.918 119.914 -0.024 0.000 2.769 225 V HA 0.572 4.688 4.120 -0.007 0.000 0.312 225 V C -2.085 174.054 176.094 0.075 0.000 1.058 225 V CA -1.298 61.003 62.300 0.002 0.000 0.952 225 V CB 1.078 32.865 31.823 -0.060 0.000 1.019 225 V HN 0.725 nan 8.190 nan 0.000 0.445 226 P HA 0.311 nan 4.420 nan 0.000 0.241 226 P C 0.204 177.622 177.300 0.197 0.000 1.191 226 P CA 0.927 64.151 63.100 0.207 0.000 0.771 226 P CB 0.507 32.321 31.700 0.190 0.000 0.929 227 A N -0.496 122.379 122.820 0.092 0.000 2.566 227 A HA 0.608 4.924 4.320 -0.007 0.000 0.297 227 A C -2.022 175.587 177.584 0.042 0.000 1.059 227 A CA -0.528 51.534 52.037 0.041 0.000 0.691 227 A CB 0.831 19.841 19.000 0.016 0.000 1.282 227 A HN -0.009 nan 8.150 nan 0.000 0.401 228 F N 1.767 121.658 119.950 -0.097 0.000 2.518 228 F HA 0.651 5.175 4.527 -0.005 0.000 0.323 228 F C -0.850 174.906 175.800 -0.073 0.000 1.129 228 F CA -0.757 57.160 58.000 -0.139 0.000 0.920 228 F CB 1.593 40.486 39.000 -0.179 0.000 1.160 228 F HN 0.614 nan 8.300 nan 0.000 0.440 229 c N 5.103 123.111 118.600 -0.988 0.000 2.322 229 c HA 0.721 5.287 4.570 -0.007 0.000 0.324 229 c C 0.749 174.218 174.090 -1.035 0.000 1.249 229 c CA -0.907 54.961 56.329 -0.770 0.000 1.453 229 c CB 0.309 42.591 42.510 -0.380 0.000 2.145 229 c HN 1.096 nan 8.230 nan 0.000 0.466 230 G N 1.841 110.202 108.800 -0.732 0.000 2.467 230 G HA2 0.316 4.272 3.960 -0.007 0.000 0.257 230 G HA3 0.316 4.272 3.960 -0.007 0.000 0.257 230 G C 0.471 175.310 174.900 -0.102 0.000 1.227 230 G CA -0.139 44.812 45.100 -0.248 0.000 0.835 230 G HN 0.862 nan 8.290 nan 0.000 0.556 231 E N -0.551 119.635 120.200 -0.024 0.000 2.285 231 E HA -0.004 4.342 4.350 -0.007 0.000 0.194 231 E C 1.178 177.802 176.600 0.041 0.000 0.997 231 E CA 1.003 57.404 56.400 0.001 0.000 0.845 231 E CB 0.203 29.903 29.700 -0.001 0.000 0.782 231 E HN 0.589 nan 8.360 nan 0.000 0.491 232 T N -1.578 112.935 114.554 -0.068 0.000 2.906 232 T HA 0.538 4.884 4.350 -0.007 0.000 0.295 232 T C -0.517 173.959 174.700 -0.373 0.000 1.061 232 T CA -1.007 60.851 62.100 -0.403 0.000 1.000 232 T CB 1.858 70.313 68.868 -0.688 0.000 1.103 232 T HN -0.191 nan 8.240 nan 0.000 0.486 233 I N 2.385 122.537 120.570 -0.697 0.000 2.404 233 I HA 0.525 4.691 4.170 -0.007 0.000 0.293 233 I C -0.801 175.022 176.117 -0.491 0.000 0.992 233 I CA -1.176 59.918 61.300 -0.344 0.000 1.149 233 I CB 1.142 39.145 38.000 0.005 0.000 1.315 233 I HN 0.597 nan 8.210 nan 0.000 0.446 234 L N 6.283 127.367 121.223 -0.232 0.000 2.342 234 L HA 0.662 4.998 4.340 -0.007 0.000 0.271 234 L C -0.181 176.591 176.870 -0.163 0.000 1.008 234 L CA -0.721 54.008 54.840 -0.186 0.000 0.818 234 L CB 1.997 44.002 42.059 -0.091 0.000 1.296 234 L HN 0.219 nan 8.230 nan 0.000 0.427 235 V N 1.931 121.746 119.914 -0.165 0.000 2.487 235 V HA 0.411 4.527 4.120 -0.007 0.000 0.298 235 V C -0.256 175.712 176.094 -0.210 0.000 1.028 235 V CA -0.948 61.241 62.300 -0.184 0.000 0.860 235 V CB 1.548 33.269 31.823 -0.170 0.000 0.991 235 V HN 0.802 nan 8.190 nan 0.000 0.427 236 N N 3.476 122.026 118.700 -0.250 0.000 2.716 236 N HA -0.212 4.524 4.740 -0.007 0.000 0.250 236 N C 1.151 176.415 175.510 -0.409 0.000 1.033 236 N CA 1.692 54.562 53.050 -0.299 0.000 0.727 236 N CB -1.115 37.259 38.487 -0.189 0.000 0.950 236 N HN 1.650 nan 8.380 nan 0.000 0.541 237 G N -2.078 106.382 108.800 -0.567 0.000 2.148 237 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.254 237 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.254 237 G C -0.135 174.648 174.900 -0.196 0.000 0.981 237 G CA 0.725 45.446 45.100 -0.632 0.000 0.670 237 G HN 0.402 nan 8.290 nan 0.000 0.528 238 K N 0.165 120.469 120.400 -0.158 0.000 2.324 238 K HA 0.582 4.898 4.320 -0.007 0.000 0.253 238 K C 0.270 176.828 176.600 -0.069 0.000 0.932 238 K CA -0.831 55.410 56.287 -0.076 0.000 0.799 238 K CB 2.546 34.991 32.500 -0.091 0.000 1.154 238 K HN 0.070 nan 8.250 nan 0.000 0.425 239 V N 3.387 123.287 119.914 -0.025 0.000 2.529 239 V HA -0.033 4.083 4.120 -0.007 0.000 0.292 239 V C 0.272 176.410 176.094 0.072 0.000 1.028 239 V CA -0.087 62.147 62.300 -0.111 0.000 1.074 239 V CB -0.309 31.486 31.823 -0.045 0.000 0.958 239 V HN 0.709 nan 8.190 nan 0.000 0.481 240 W N 4.599 125.932 121.300 0.055 0.000 7.479 240 W HA -0.140 4.516 4.660 -0.006 0.000 0.423 240 W C -2.118 174.515 176.519 0.191 0.000 1.709 240 W CA -0.500 56.890 57.345 0.075 0.000 1.205 240 W CB -1.790 27.598 29.460 -0.120 0.000 2.942 240 W HN 0.438 nan 8.180 nan 0.000 1.617 241 P HA 0.313 nan 4.420 nan 0.000 0.278 241 P C -0.564 176.832 177.300 0.159 0.000 1.266 241 P CA -0.122 63.052 63.100 0.124 0.000 0.807 241 P CB 0.972 32.626 31.700 -0.077 0.000 1.094 242 Y N -0.325 119.999 120.300 0.040 0.000 2.487 242 Y HA 0.761 5.307 4.550 -0.007 0.000 0.337 242 Y C -1.174 174.662 175.900 -0.106 0.000 1.076 242 Y CA -1.664 56.381 58.100 -0.092 0.000 1.115 242 Y CB 0.985 39.411 38.460 -0.057 0.000 1.235 242 Y HN 0.182 nan 8.280 nan 0.000 0.468 243 L N 2.900 124.119 121.223 -0.006 0.000 2.376 243 L HA 0.437 4.773 4.340 -0.007 0.000 0.275 243 L C -0.641 176.297 176.870 0.113 0.000 0.987 243 L CA -0.769 54.080 54.840 0.017 0.000 0.828 243 L CB 1.739 43.806 42.059 0.013 0.000 1.249 243 L HN 0.897 nan 8.230 nan 0.000 0.409 244 E N 4.197 124.487 120.200 0.151 0.000 2.257 244 E HA 0.469 4.815 4.350 -0.007 0.000 0.278 244 E C -0.981 175.621 176.600 0.003 0.000 1.049 244 E CA -0.423 56.028 56.400 0.084 0.000 0.876 244 E CB 0.840 30.613 29.700 0.123 0.000 1.035 244 E HN 0.561 nan 8.360 nan 0.000 0.419 245 V N 1.099 120.938 119.914 -0.126 0.000 2.864 245 V HA 0.502 4.618 4.120 -0.007 0.000 0.314 245 V C -0.264 175.821 176.094 -0.016 0.000 1.073 245 V CA -1.046 61.118 62.300 -0.226 0.000 0.956 245 V CB 1.743 33.014 31.823 -0.920 0.000 1.023 245 V HN 0.657 nan 8.190 nan 0.000 0.435 246 E N 3.351 123.722 120.200 0.286 0.000 2.373 246 E HA 0.291 4.637 4.350 -0.007 0.000 0.263 246 E C -2.382 174.381 176.600 0.270 0.000 1.073 246 E CA -1.878 54.688 56.400 0.277 0.000 0.894 246 E CB 0.778 30.675 29.700 0.328 0.000 1.008 246 E HN 0.649 nan 8.360 nan 0.000 0.420 247 P HA 0.039 nan 4.420 nan 0.000 0.244 247 P C -1.068 176.351 177.300 0.199 0.000 1.769 247 P CA 0.346 63.571 63.100 0.208 0.000 1.102 247 P CB -0.185 31.590 31.700 0.125 0.000 1.937 248 R N 0.153 120.834 120.500 0.302 0.000 2.921 248 R HA 0.490 4.826 4.340 -0.007 0.000 0.268 248 R C -1.120 175.339 176.300 0.265 0.000 1.008 248 R CA -1.208 54.991 56.100 0.165 0.000 0.876 248 R CB 0.718 31.001 30.300 -0.029 0.000 1.395 248 R HN -0.195 nan 8.270 nan 0.000 0.443 249 K N 0.487 120.925 120.400 0.064 0.000 2.249 249 K HA 0.301 4.616 4.320 -0.007 0.000 0.280 249 K C -1.247 175.363 176.600 0.017 0.000 1.033 249 K CA -0.201 56.123 56.287 0.061 0.000 0.946 249 K CB 0.617 33.096 32.500 -0.035 0.000 1.005 249 K HN 0.302 nan 8.250 nan 0.000 0.469 250 Y N 0.708 120.994 120.300 -0.023 0.000 2.485 250 Y HA 0.323 4.870 4.550 -0.006 0.000 0.345 250 Y C 0.050 175.758 175.900 -0.319 0.000 0.998 250 Y CA -0.915 57.085 58.100 -0.167 0.000 1.059 250 Y CB 1.854 40.145 38.460 -0.283 0.000 1.234 250 Y HN 0.415 nan 8.280 nan 0.000 0.461 251 R N 2.671 123.028 120.500 -0.238 0.000 2.294 251 R HA 0.563 4.899 4.340 -0.007 0.000 0.319 251 R C -2.016 174.073 176.300 -0.351 0.000 0.984 251 R CA -0.361 55.630 56.100 -0.182 0.000 0.861 251 R CB 0.453 30.710 30.300 -0.072 0.000 1.104 251 R HN 0.534 nan 8.270 nan 0.000 0.451 252 F N 3.148 123.192 119.950 0.156 0.000 2.482 252 F HA 0.470 4.993 4.527 -0.006 0.000 0.331 252 F C 0.155 176.003 175.800 0.080 0.000 1.115 252 F CA -0.993 57.095 58.000 0.147 0.000 0.955 252 F CB 1.638 40.750 39.000 0.187 0.000 1.136 252 F HN 0.239 nan 8.300 nan 0.000 0.452 253 R N 3.084 123.730 120.500 0.243 0.000 2.280 253 R HA 0.387 4.723 4.340 -0.007 0.000 0.326 253 R C -1.115 175.238 176.300 0.089 0.000 1.080 253 R CA -0.530 55.642 56.100 0.119 0.000 1.002 253 R CB 0.524 30.869 30.300 0.075 0.000 1.136 253 R HN 0.353 nan 8.270 nan 0.000 0.509 254 V N 5.548 125.505 119.914 0.071 0.000 2.385 254 V HA 0.363 4.479 4.120 -0.007 0.000 0.269 254 V C 0.675 176.725 176.094 -0.073 0.000 1.043 254 V CA -0.372 61.940 62.300 0.019 0.000 0.906 254 V CB 0.861 32.730 31.823 0.077 0.000 0.995 254 V HN 0.504 nan 8.190 nan 0.000 0.467 255 I N 4.436 124.897 120.570 -0.180 0.000 2.418 255 I HA 0.359 4.525 4.170 -0.007 0.000 0.287 255 I C 0.027 175.892 176.117 -0.420 0.000 1.008 255 I CA -0.495 60.584 61.300 -0.368 0.000 1.104 255 I CB 1.757 39.469 38.000 -0.481 0.000 1.264 255 I HN 0.457 nan 8.210 nan 0.000 0.438 256 N N 5.502 123.954 118.700 -0.413 0.000 2.448 256 N HA 0.277 5.013 4.740 -0.007 0.000 0.250 256 N C 0.202 175.408 175.510 -0.507 0.000 1.136 256 N CA -0.050 52.820 53.050 -0.300 0.000 0.953 256 N CB 1.359 39.810 38.487 -0.061 0.000 1.251 256 N HN 0.747 nan 8.380 nan 0.000 0.502 257 A N 2.331 124.887 122.820 -0.441 0.000 2.507 257 A HA 0.243 4.559 4.320 -0.007 0.000 0.270 257 A C 0.384 177.972 177.584 0.007 0.000 1.318 257 A CA -0.395 51.398 52.037 -0.406 0.000 0.924 257 A CB -0.059 18.757 19.000 -0.307 0.000 1.061 257 A HN 0.487 nan 8.150 nan 0.000 0.516 258 S N 0.219 115.965 115.700 0.076 0.000 2.632 258 S HA 0.168 4.634 4.470 -0.007 0.000 0.271 258 S C 0.963 175.684 174.600 0.202 0.000 1.260 258 S CA -0.553 57.764 58.200 0.195 0.000 1.010 258 S CB 0.921 64.278 63.200 0.261 0.000 0.965 258 S HN 0.512 nan 8.310 nan 0.000 0.534 259 N N 1.315 120.164 118.700 0.249 0.000 2.106 259 N HA -0.038 4.698 4.740 -0.007 0.000 0.188 259 N C 1.343 176.948 175.510 0.158 0.000 1.029 259 N CA 1.468 54.643 53.050 0.209 0.000 0.848 259 N CB -0.067 38.559 38.487 0.233 0.000 1.007 259 N HN 0.559 nan 8.380 nan 0.000 0.423 260 T N -1.259 113.381 114.554 0.145 0.000 3.105 260 T HA 0.161 4.507 4.350 -0.007 0.000 0.257 260 T C 0.456 175.139 174.700 -0.029 0.000 0.949 260 T CA -0.472 61.648 62.100 0.034 0.000 0.959 260 T CB 0.831 69.712 68.868 0.021 0.000 1.205 260 T HN 0.011 nan 8.240 nan 0.000 0.496 261 R N 2.621 123.088 120.500 -0.054 0.000 2.522 261 R HA 0.184 4.520 4.340 -0.007 0.000 0.284 261 R C -0.869 175.227 176.300 -0.339 0.000 1.032 261 R CA 0.701 56.654 56.100 -0.245 0.000 1.049 261 R CB 0.248 30.335 30.300 -0.354 0.000 0.956 261 R HN 0.100 nan 8.270 nan 0.000 0.422 262 T N 4.470 118.817 114.554 -0.344 0.000 2.867 262 T HA 0.316 4.662 4.350 -0.007 0.000 0.282 262 T C -1.051 173.370 174.700 -0.464 0.000 1.000 262 T CA -0.209 61.729 62.100 -0.270 0.000 1.042 262 T CB 0.525 69.333 68.868 -0.101 0.000 0.973 262 T HN 0.361 nan 8.240 nan 0.000 0.465 263 Y N 1.664 121.924 120.300 -0.067 0.000 2.420 263 Y HA 0.471 5.018 4.550 -0.007 0.000 0.334 263 Y C 0.629 176.435 175.900 -0.158 0.000 1.094 263 Y CA -1.062 56.972 58.100 -0.111 0.000 1.126 263 Y CB 1.300 39.674 38.460 -0.144 0.000 1.217 263 Y HN 0.570 nan 8.280 nan 0.000 0.462 264 N N 2.325 121.009 118.700 -0.026 0.000 2.531 264 N HA 0.447 5.183 4.740 -0.007 0.000 0.268 264 N C -1.923 173.470 175.510 -0.196 0.000 1.023 264 N CA -0.261 52.709 53.050 -0.133 0.000 0.896 264 N CB 0.611 39.055 38.487 -0.072 0.000 1.233 264 N HN 0.530 nan 8.380 nan 0.000 0.512 265 L N 2.151 123.092 121.223 -0.471 0.000 2.325 265 L HA 0.654 4.990 4.340 -0.007 0.000 0.279 265 L C 0.199 176.959 176.870 -0.183 0.000 1.054 265 L CA -0.518 54.049 54.840 -0.456 0.000 0.804 265 L CB 1.452 42.970 42.059 -0.902 0.000 1.200 265 L HN 0.613 nan 8.230 nan 0.000 0.436 266 S N 2.415 118.163 115.700 0.080 0.000 2.656 266 S HA 0.703 5.169 4.470 -0.007 0.000 0.273 266 S C -1.155 173.509 174.600 0.107 0.000 1.168 266 S CA -1.002 57.311 58.200 0.189 0.000 0.817 266 S CB 1.474 64.703 63.200 0.047 0.000 1.146 266 S HN 0.411 nan 8.310 nan 0.000 0.475 267 L N 1.896 123.058 121.223 -0.102 0.000 2.307 267 L HA 0.451 4.787 4.340 -0.007 0.000 0.284 267 L C 0.683 177.498 176.870 -0.092 0.000 1.023 267 L CA -0.792 53.980 54.840 -0.113 0.000 0.810 267 L CB 1.513 43.401 42.059 -0.285 0.000 1.231 267 L HN 0.975 nan 8.230 nan 0.000 0.423 268 D N 1.014 121.383 120.400 -0.052 0.000 2.371 268 D HA -0.166 4.470 4.640 -0.007 0.000 0.221 268 D C 0.886 177.157 176.300 -0.048 0.000 0.986 268 D CA 0.640 54.615 54.000 -0.041 0.000 0.899 268 D CB -0.114 40.670 40.800 -0.026 0.000 0.902 268 D HN 0.615 nan 8.370 nan 0.000 0.530 269 N N -0.101 118.554 118.700 -0.076 0.000 2.336 269 N HA 0.072 4.808 4.740 -0.007 0.000 0.189 269 N C 1.570 177.037 175.510 -0.071 0.000 1.113 269 N CA 0.680 53.693 53.050 -0.063 0.000 0.858 269 N CB -0.111 38.329 38.487 -0.078 0.000 0.970 269 N HN 0.257 nan 8.380 nan 0.000 0.471 270 G N -1.008 107.733 108.800 -0.099 0.000 2.162 270 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.260 270 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.260 270 G C 0.435 175.253 174.900 -0.137 0.000 0.976 270 G CA 0.143 45.187 45.100 -0.093 0.000 0.655 270 G HN 0.777 nan 8.290 nan 0.000 0.533 271 G N -0.670 107.993 108.800 -0.229 0.000 2.636 271 G HA2 0.451 4.407 3.960 -0.007 0.000 0.246 271 G HA3 0.451 4.407 3.960 -0.007 0.000 0.246 271 G C -0.339 174.339 174.900 -0.369 0.000 1.216 271 G CA 0.104 45.028 45.100 -0.294 0.000 0.854 271 G HN 0.223 nan 8.290 nan 0.000 0.572 272 D N -0.501 119.716 120.400 -0.304 0.000 2.229 272 D HA 0.428 5.064 4.640 -0.007 0.000 0.249 272 D C -0.200 175.877 176.300 -0.372 0.000 1.027 272 D CA 0.064 53.895 54.000 -0.283 0.000 0.923 272 D CB 1.380 42.125 40.800 -0.092 0.000 1.174 272 D HN 0.091 nan 8.370 nan 0.000 0.443 273 F N 0.402 120.372 119.950 0.033 0.000 2.377 273 F HA 0.418 4.941 4.527 -0.007 0.000 0.328 273 F C 0.798 176.617 175.800 0.032 0.000 1.094 273 F CA -0.767 57.265 58.000 0.054 0.000 1.093 273 F CB 0.694 39.800 39.000 0.177 0.000 1.214 273 F HN 0.018 nan 8.300 nan 0.000 0.518 274 I N 1.843 122.534 120.570 0.201 0.000 2.354 274 I HA 0.196 4.362 4.170 -0.007 0.000 0.286 274 I C -0.336 175.829 176.117 0.081 0.000 1.007 274 I CA -0.560 60.801 61.300 0.102 0.000 1.167 274 I CB 1.283 39.304 38.000 0.035 0.000 1.320 274 I HN 0.568 nan 8.210 nan 0.000 0.458 275 Q N 6.621 126.448 119.800 0.045 0.000 2.288 275 Q HA 0.284 4.620 4.340 -0.007 0.000 0.258 275 Q C 0.618 176.568 176.000 -0.083 0.000 0.957 275 Q CA -0.126 55.646 55.803 -0.052 0.000 0.919 275 Q CB 1.143 29.809 28.738 -0.120 0.000 1.185 275 Q HN 0.856 nan 8.270 nan 0.000 0.408 276 I N 0.271 120.784 120.570 -0.095 0.000 4.187 276 I HA 0.536 4.702 4.170 -0.007 0.000 0.326 276 I C 0.526 176.573 176.117 -0.117 0.000 1.302 276 I CA -0.275 60.971 61.300 -0.089 0.000 1.196 276 I CB 1.016 38.984 38.000 -0.052 0.000 1.095 276 I HN 0.481 nan 8.210 nan 0.000 0.411 277 G N 0.919 109.620 108.800 -0.164 0.000 2.704 277 G HA2 0.606 4.561 3.960 -0.007 0.000 0.293 277 G HA3 0.606 4.561 3.960 -0.007 0.000 0.293 277 G C -1.080 173.649 174.900 -0.285 0.000 1.421 277 G CA -0.023 44.974 45.100 -0.172 0.000 0.870 277 G HN 0.283 nan 8.290 nan 0.000 0.492 278 S N -0.472 115.086 115.700 -0.237 0.000 2.823 278 S HA 0.517 4.983 4.470 -0.007 0.000 0.316 278 S C 0.503 175.020 174.600 -0.137 0.000 1.116 278 S CA -0.400 57.631 58.200 -0.281 0.000 0.911 278 S CB 1.586 64.629 63.200 -0.263 0.000 1.276 278 S HN 0.383 nan 8.310 nan 0.000 0.565 279 D N 1.422 121.762 120.400 -0.100 0.000 2.157 279 D HA -0.090 4.546 4.640 -0.007 0.000 0.191 279 D C 1.673 177.966 176.300 -0.011 0.000 1.004 279 D CA 2.060 56.043 54.000 -0.028 0.000 0.854 279 D CB -0.941 39.854 40.800 -0.007 0.000 0.936 279 D HN 0.780 nan 8.370 nan 0.000 0.446 280 G N -0.999 107.794 108.800 -0.011 0.000 3.233 280 G HA2 0.445 4.401 3.960 -0.007 0.000 0.227 280 G HA3 0.445 4.401 3.960 -0.007 0.000 0.227 280 G C 0.689 175.598 174.900 0.015 0.000 1.175 280 G CA 0.466 45.568 45.100 0.004 0.000 0.781 280 G HN 0.651 nan 8.290 nan 0.000 0.542 281 G N -0.528 108.278 108.800 0.009 0.000 2.331 281 G HA2 -0.071 3.885 3.960 -0.007 0.000 0.479 281 G HA3 -0.071 3.885 3.960 -0.007 0.000 0.479 281 G C -0.436 174.465 174.900 0.000 0.000 1.262 281 G CA -0.987 44.116 45.100 0.006 0.000 1.029 281 G HN 0.405 nan 8.290 nan 0.000 0.487 282 L N 0.813 122.036 121.223 -0.000 0.000 2.525 282 L HA 0.228 4.564 4.340 -0.007 0.000 0.278 282 L C 1.278 178.121 176.870 -0.045 0.000 1.218 282 L CA -0.205 54.618 54.840 -0.029 0.000 0.878 282 L CB 0.088 42.136 42.059 -0.019 0.000 1.127 282 L HN 0.428 nan 8.230 nan 0.000 0.492 283 L N 5.144 126.304 121.223 -0.106 0.000 2.473 283 L HA 0.089 4.425 4.340 -0.007 0.000 0.268 283 L C -1.063 175.691 176.870 -0.193 0.000 1.215 283 L CA -1.371 53.372 54.840 -0.162 0.000 0.823 283 L CB 0.166 42.118 42.059 -0.179 0.000 1.099 283 L HN 0.490 nan 8.230 nan 0.000 0.483 284 P HA -0.076 nan 4.420 nan 0.000 0.219 284 P C -0.011 177.103 177.300 -0.311 0.000 1.150 284 P CA 1.378 64.196 63.100 -0.469 0.000 0.814 284 P CB 0.327 31.298 31.700 -1.216 0.000 0.787 285 R N -0.655 119.689 120.500 -0.260 0.000 2.686 285 R HA 0.420 4.756 4.340 -0.007 0.000 0.283 285 R C -0.086 176.143 176.300 -0.119 0.000 0.978 285 R CA -0.661 55.358 56.100 -0.134 0.000 0.897 285 R CB 1.360 31.620 30.300 -0.068 0.000 1.192 285 R HN -0.080 nan 8.270 nan 0.000 0.457 286 S N 0.643 116.278 115.700 -0.109 0.000 2.568 286 S HA 0.223 4.689 4.470 -0.007 0.000 0.282 286 S C 0.141 174.702 174.600 -0.065 0.000 1.338 286 S CA -0.368 57.779 58.200 -0.087 0.000 1.045 286 S CB 0.658 63.808 63.200 -0.083 0.000 0.873 286 S HN 0.277 nan 8.310 nan 0.000 0.516 287 V N 3.353 123.243 119.914 -0.041 0.000 2.483 287 V HA 0.327 4.442 4.120 -0.007 0.000 0.297 287 V C -0.146 175.967 176.094 0.032 0.000 1.027 287 V CA -0.862 61.434 62.300 -0.006 0.000 0.855 287 V CB 1.647 33.468 31.823 -0.004 0.000 0.995 287 V HN 0.723 nan 8.190 nan 0.000 0.424 288 K N 5.039 125.461 120.400 0.038 0.000 2.297 288 K HA 0.689 5.005 4.320 -0.007 0.000 0.286 288 K C -1.097 175.565 176.600 0.104 0.000 1.053 288 K CA -0.173 56.151 56.287 0.063 0.000 0.940 288 K CB 0.900 33.419 32.500 0.032 0.000 1.019 288 K HN 0.495 nan 8.250 nan 0.000 0.475 289 L N 2.362 123.688 121.223 0.172 0.000 2.401 289 L HA 0.253 4.589 4.340 -0.007 0.000 0.266 289 L C 0.705 177.725 176.870 0.251 0.000 0.991 289 L CA -0.723 54.265 54.840 0.247 0.000 0.818 289 L CB 1.827 44.115 42.059 0.381 0.000 1.321 289 L HN 0.599 nan 8.230 nan 0.000 0.413 290 N N 0.427 119.238 118.700 0.185 0.000 2.409 290 N HA -0.006 4.730 4.740 -0.007 0.000 0.174 290 N C -0.065 175.570 175.510 0.208 0.000 1.037 290 N CA 0.662 53.772 53.050 0.099 0.000 0.898 290 N CB 0.600 39.115 38.487 0.047 0.000 1.010 290 N HN 0.696 nan 8.380 nan 0.000 0.445 291 S N -1.324 114.564 115.700 0.313 0.000 2.588 291 S HA 0.603 5.069 4.470 -0.007 0.000 0.269 291 S C -1.147 173.617 174.600 0.273 0.000 1.157 291 S CA -1.023 57.342 58.200 0.275 0.000 0.824 291 S CB 0.942 64.200 63.200 0.098 0.000 1.126 291 S HN 0.250 nan 8.310 nan 0.000 0.464 292 F N -1.251 118.675 119.950 -0.039 0.000 2.654 292 F HA 0.844 5.368 4.527 -0.006 0.000 0.308 292 F C -0.508 175.158 175.800 -0.224 0.000 1.108 292 F CA -0.895 56.994 58.000 -0.185 0.000 0.957 292 F CB 1.367 40.084 39.000 -0.472 0.000 1.309 292 F HN 0.693 nan 8.300 nan 0.000 0.446 293 S N 1.993 117.716 115.700 0.038 0.000 2.554 293 S HA 0.746 5.212 4.470 -0.007 0.000 0.278 293 S C -1.219 173.416 174.600 0.059 0.000 1.242 293 S CA -0.426 57.784 58.200 0.017 0.000 1.051 293 S CB 1.124 64.383 63.200 0.098 0.000 0.986 293 S HN 0.813 nan 8.310 nan 0.000 0.502 294 L N 4.686 125.938 121.223 0.049 0.000 2.518 294 L HA 0.694 5.030 4.340 -0.007 0.000 0.262 294 L C -0.134 176.807 176.870 0.118 0.000 0.982 294 L CA 0.026 54.927 54.840 0.102 0.000 0.873 294 L CB 0.982 43.094 42.059 0.088 0.000 1.198 294 L HN 0.809 nan 8.230 nan 0.000 0.427 295 A N 5.196 128.078 122.820 0.104 0.000 2.257 295 A HA 0.842 5.158 4.320 -0.007 0.000 0.289 295 A C -2.505 175.113 177.584 0.056 0.000 1.095 295 A CA -1.588 50.495 52.037 0.076 0.000 0.836 295 A CB -0.155 18.901 19.000 0.093 0.000 1.111 295 A HN 0.548 nan 8.150 nan 0.000 0.497 296 P HA 0.158 nan 4.420 nan 0.000 0.260 296 P C 0.575 177.817 177.300 -0.096 0.000 1.172 296 P CA 2.256 65.375 63.100 0.032 0.000 0.760 296 P CB 0.631 32.421 31.700 0.150 0.000 0.773 297 A N 2.567 125.220 122.820 -0.279 0.000 3.553 297 A HA -0.258 4.058 4.320 -0.007 0.000 0.261 297 A C 0.619 178.021 177.584 -0.304 0.000 1.096 297 A CA 0.844 52.622 52.037 -0.432 0.000 1.308 297 A CB -2.383 16.089 19.000 -0.879 0.000 1.084 297 A HN 0.561 nan 8.150 nan 0.000 0.914 298 E N -0.486 119.631 120.200 -0.138 0.000 2.390 298 E HA 0.458 4.804 4.350 -0.007 0.000 0.261 298 E C 0.119 176.675 176.600 -0.074 0.000 1.076 298 E CA -0.107 56.279 56.400 -0.024 0.000 0.905 298 E CB 0.296 30.060 29.700 0.105 0.000 0.984 298 E HN 0.435 nan 8.360 nan 0.000 0.427 299 R N 1.284 121.779 120.500 -0.007 0.000 2.621 299 R HA 0.371 4.707 4.340 -0.007 0.000 0.292 299 R C -1.424 174.920 176.300 0.074 0.000 0.969 299 R CA -0.503 55.590 56.100 -0.011 0.000 0.887 299 R CB 1.162 31.423 30.300 -0.065 0.000 1.180 299 R HN 0.477 nan 8.270 nan 0.000 0.450 300 Y N 0.481 120.673 120.300 -0.180 0.000 2.341 300 Y HA 0.265 4.812 4.550 -0.006 0.000 0.338 300 Y C -0.346 175.433 175.900 -0.202 0.000 0.965 300 Y CA -0.774 57.148 58.100 -0.296 0.000 1.108 300 Y CB 2.026 40.081 38.460 -0.675 0.000 1.180 300 Y HN 0.436 nan 8.280 nan 0.000 0.458 301 D N 5.775 126.106 120.400 -0.115 0.000 2.373 301 D HA 0.342 4.978 4.640 -0.007 0.000 0.227 301 D C -0.840 175.434 176.300 -0.043 0.000 1.091 301 D CA -0.074 53.898 54.000 -0.047 0.000 0.840 301 D CB 0.560 41.323 40.800 -0.061 0.000 1.060 301 D HN 0.576 nan 8.370 nan 0.000 0.502 302 I N 0.107 120.704 120.570 0.044 0.000 2.828 302 I HA 0.581 4.747 4.170 -0.007 0.000 0.302 302 I C -0.850 175.348 176.117 0.136 0.000 1.101 302 I CA -1.131 60.218 61.300 0.083 0.000 1.031 302 I CB 2.251 40.317 38.000 0.109 0.000 1.231 302 I HN 0.084 nan 8.210 nan 0.000 0.427 303 I N 4.666 125.305 120.570 0.116 0.000 2.404 303 I HA 0.471 4.637 4.170 -0.007 0.000 0.293 303 I C -0.594 175.590 176.117 0.111 0.000 0.992 303 I CA -0.616 60.735 61.300 0.086 0.000 1.149 303 I CB 2.017 40.029 38.000 0.020 0.000 1.315 303 I HN 0.438 nan 8.210 nan 0.000 0.446 304 I N 4.902 125.513 120.570 0.067 0.000 2.406 304 I HA 0.252 4.418 4.170 -0.007 0.000 0.290 304 I C -0.716 175.167 176.117 -0.390 0.000 0.999 304 I CA -0.523 60.647 61.300 -0.216 0.000 1.124 304 I CB 1.796 39.547 38.000 -0.415 0.000 1.289 304 I HN 0.455 nan 8.210 nan 0.000 0.441 305 D N 5.930 126.110 120.400 -0.366 0.000 2.412 305 D HA 0.260 4.896 4.640 -0.007 0.000 0.224 305 D C 0.042 176.246 176.300 -0.161 0.000 1.093 305 D CA -0.266 53.630 54.000 -0.174 0.000 0.850 305 D CB 0.682 41.453 40.800 -0.048 0.000 1.046 305 D HN 0.254 nan 8.370 nan 0.000 0.507 306 F N 1.445 121.485 119.950 0.150 0.000 2.732 306 F HA 0.058 4.581 4.527 -0.007 0.000 0.303 306 F C 2.314 178.251 175.800 0.227 0.000 1.110 306 F CA -0.056 58.066 58.000 0.203 0.000 1.355 306 F CB -0.011 39.053 39.000 0.107 0.000 1.081 306 F HN 0.264 nan 8.300 nan 0.000 0.565 307 T N 0.205 114.920 114.554 0.269 0.000 2.699 307 T HA -0.259 4.087 4.350 -0.007 0.000 0.268 307 T C 2.162 176.890 174.700 0.046 0.000 1.036 307 T CA 1.681 63.860 62.100 0.132 0.000 1.147 307 T CB -0.324 68.578 68.868 0.056 0.000 0.862 307 T HN 0.340 nan 8.240 nan 0.000 0.446 308 A N -0.346 122.432 122.820 -0.071 0.000 2.278 308 A HA 0.272 4.588 4.320 -0.007 0.000 0.212 308 A C 0.600 177.821 177.584 -0.605 0.000 1.213 308 A CA 0.026 51.832 52.037 -0.386 0.000 0.840 308 A CB -0.354 18.309 19.000 -0.561 0.000 0.866 308 A HN 0.620 nan 8.150 nan 0.000 0.489 309 Y N -0.187 120.158 120.300 0.076 0.000 2.706 309 Y HA 0.271 4.817 4.550 -0.007 0.000 0.255 309 Y C 0.526 176.471 175.900 0.075 0.000 1.163 309 Y CA -0.973 57.177 58.100 0.084 0.000 1.174 309 Y CB -0.060 38.482 38.460 0.136 0.000 1.200 309 Y HN 0.398 nan 8.280 nan 0.000 0.544 310 E N 0.623 120.895 120.200 0.119 0.000 2.465 310 E HA 0.242 4.588 4.350 -0.007 0.000 0.260 310 E C 1.308 177.947 176.600 0.065 0.000 0.980 310 E CA 1.383 57.835 56.400 0.086 0.000 0.927 310 E CB 0.203 29.932 29.700 0.049 0.000 0.934 310 E HN 0.667 nan 8.360 nan 0.000 0.459 311 G N 3.583 112.413 108.800 0.050 0.000 2.253 311 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.251 311 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.251 311 G C -0.018 174.900 174.900 0.032 0.000 0.998 311 G CA 0.360 45.478 45.100 0.030 0.000 0.621 311 G HN 0.604 nan 8.290 nan 0.000 0.524 312 E N 0.740 120.981 120.200 0.068 0.000 2.349 312 E HA 0.544 4.890 4.350 -0.007 0.000 0.265 312 E C -0.302 176.317 176.600 0.032 0.000 1.064 312 E CA -0.033 56.409 56.400 0.070 0.000 0.886 312 E CB 1.062 30.849 29.700 0.146 0.000 1.036 312 E HN 0.156 nan 8.360 nan 0.000 0.413 313 S N 1.950 117.651 115.700 0.002 0.000 2.442 313 S HA 0.426 4.892 4.470 -0.007 0.000 0.297 313 S C -0.277 174.303 174.600 -0.032 0.000 1.131 313 S CA -0.542 57.633 58.200 -0.042 0.000 1.092 313 S CB 0.292 63.440 63.200 -0.087 0.000 0.998 313 S HN 0.295 nan 8.310 nan 0.000 0.478 314 I N 3.719 124.283 120.570 -0.009 0.000 2.447 314 I HA 0.418 4.583 4.170 -0.007 0.000 0.287 314 I C -0.647 175.452 176.117 -0.030 0.000 1.023 314 I CA -0.528 60.786 61.300 0.023 0.000 1.083 314 I CB 1.521 39.593 38.000 0.121 0.000 1.245 314 I HN 0.454 nan 8.210 nan 0.000 0.434 315 I N 6.199 126.710 120.570 -0.099 0.000 2.395 315 I HA 0.148 4.314 4.170 -0.007 0.000 0.289 315 I C -0.173 175.916 176.117 -0.045 0.000 1.023 315 I CA -0.667 60.530 61.300 -0.171 0.000 1.350 315 I CB 1.312 39.237 38.000 -0.124 0.000 1.409 315 I HN 0.368 nan 8.210 nan 0.000 0.507 316 L N 7.759 128.933 121.223 -0.081 0.000 2.407 316 L HA 0.423 4.759 4.340 -0.007 0.000 0.282 316 L C 0.290 177.167 176.870 0.012 0.000 1.110 316 L CA 0.404 55.255 54.840 0.019 0.000 0.863 316 L CB 0.037 42.065 42.059 -0.051 0.000 1.207 316 L HN 0.694 nan 8.230 nan 0.000 0.454 317 A N 4.377 127.216 122.820 0.031 0.000 2.281 317 A HA 0.722 5.038 4.320 -0.007 0.000 0.329 317 A C -0.643 176.953 177.584 0.020 0.000 1.122 317 A CA -0.684 51.371 52.037 0.030 0.000 0.850 317 A CB 0.877 19.887 19.000 0.017 0.000 1.207 317 A HN 0.710 nan 8.150 nan 0.000 0.495 318 N N -0.980 117.744 118.700 0.039 0.000 2.295 318 N HA 0.372 5.108 4.740 -0.007 0.000 0.293 318 N C 0.080 175.604 175.510 0.022 0.000 1.040 318 N CA 0.161 53.239 53.050 0.046 0.000 0.840 318 N CB 1.988 40.561 38.487 0.144 0.000 1.468 318 N HN 0.482 nan 8.380 nan 0.000 0.478 319 S N 1.504 117.202 115.700 -0.003 0.000 2.540 319 S HA 0.405 4.871 4.470 -0.007 0.000 0.222 319 S C 0.502 175.088 174.600 -0.024 0.000 1.008 319 S CA -0.242 57.950 58.200 -0.013 0.000 0.939 319 S CB 0.083 63.273 63.200 -0.017 0.000 0.865 319 S HN 0.667 nan 8.310 nan 0.000 0.499 320 A N 1.486 124.286 122.820 -0.033 0.000 2.366 320 A HA 0.701 5.017 4.320 -0.007 0.000 0.272 320 A C 0.755 178.295 177.584 -0.072 0.000 1.135 320 A CA -0.095 51.907 52.037 -0.058 0.000 0.804 320 A CB -0.052 18.898 19.000 -0.084 0.000 1.064 320 A HN 0.543 nan 8.150 nan 0.000 0.499 321 G N -0.549 108.211 108.800 -0.067 0.000 2.537 321 G HA2 0.439 4.395 3.960 -0.007 0.000 0.273 321 G HA3 0.439 4.395 3.960 -0.007 0.000 0.273 321 G C -0.543 174.296 174.900 -0.102 0.000 1.189 321 G CA -0.168 44.888 45.100 -0.072 0.000 0.881 321 G HN 1.121 nan 8.290 nan 0.000 0.535 322 c N 0.515 119.050 118.600 -0.107 0.000 2.478 322 c HA 0.642 5.208 4.570 -0.007 0.000 0.334 322 c C 0.994 175.016 174.090 -0.114 0.000 1.106 322 c CA 0.462 56.714 56.329 -0.129 0.000 1.363 322 c CB -0.353 42.052 42.510 -0.174 0.000 1.941 322 c HN 2.003 nan 8.230 nan 0.000 0.436 323 G N 4.057 112.802 108.800 -0.092 0.000 2.160 323 G HA2 0.294 4.250 3.960 -0.007 0.000 0.251 323 G HA3 0.294 4.250 3.960 -0.007 0.000 0.251 323 G C 0.670 175.530 174.900 -0.065 0.000 1.008 323 G CA 0.665 45.717 45.100 -0.079 0.000 0.724 323 G HN 2.403 nan 8.290 nan 0.000 0.514 324 G N -1.511 107.254 108.800 -0.059 0.000 2.369 324 G HA2 0.453 4.409 3.960 -0.007 0.000 0.293 324 G HA3 0.453 4.409 3.960 -0.007 0.000 0.293 324 G C -1.124 173.748 174.900 -0.047 0.000 1.301 324 G CA -0.027 45.043 45.100 -0.049 0.000 0.913 324 G HN 0.359 nan 8.290 nan 0.000 0.540 325 D N -0.439 119.938 120.400 -0.039 0.000 2.382 325 D HA 0.345 4.981 4.640 -0.007 0.000 0.240 325 D C 0.810 177.089 176.300 -0.035 0.000 1.146 325 D CA -0.075 53.904 54.000 -0.035 0.000 0.897 325 D CB 1.905 42.687 40.800 -0.030 0.000 1.197 325 D HN 0.351 nan 8.370 nan 0.000 0.432 326 V N 2.442 122.337 119.914 -0.031 0.000 2.740 326 V HA -0.038 4.078 4.120 -0.007 0.000 0.303 326 V C 0.276 176.356 176.094 -0.022 0.000 1.054 326 V CA -0.121 62.165 62.300 -0.023 0.000 1.106 326 V CB 1.001 32.815 31.823 -0.015 0.000 0.957 326 V HN 0.450 nan 8.190 nan 0.000 0.486 327 N N 6.935 125.625 118.700 -0.017 0.000 2.426 327 N HA 0.390 5.126 4.740 -0.007 0.000 0.257 327 N C -1.919 173.563 175.510 -0.046 0.000 1.002 327 N CA -2.155 50.877 53.050 -0.030 0.000 0.942 327 N CB 1.842 40.314 38.487 -0.025 0.000 1.112 327 N HN 0.276 nan 8.380 nan 0.000 0.499 328 P HA -0.119 nan 4.420 nan 0.000 0.218 328 P C 0.483 177.710 177.300 -0.122 0.000 1.146 328 P CA 1.240 64.298 63.100 -0.069 0.000 0.813 328 P CB 0.457 32.122 31.700 -0.058 0.000 0.778 329 E N -1.555 118.558 120.200 -0.145 0.000 2.385 329 E HA -0.003 4.343 4.350 -0.007 0.000 0.194 329 E C 1.508 177.873 176.600 -0.391 0.000 1.013 329 E CA 1.187 57.447 56.400 -0.233 0.000 0.866 329 E CB -0.128 29.468 29.700 -0.174 0.000 0.832 329 E HN 0.423 nan 8.360 nan 0.000 0.500 330 T N -0.968 113.427 114.554 -0.265 0.000 2.964 330 T HA -0.040 4.306 4.350 -0.007 0.000 0.161 330 T C 1.220 175.974 174.700 0.091 0.000 0.859 330 T CA 0.265 62.245 62.100 -0.200 0.000 1.015 330 T CB -0.539 68.401 68.868 0.120 0.000 2.138 330 T HN -0.079 nan 8.240 nan 0.000 0.367 331 D N 1.983 122.509 120.400 0.210 0.000 2.378 331 D HA 0.178 4.814 4.640 -0.007 0.000 0.227 331 D C 1.773 178.172 176.300 0.165 0.000 1.012 331 D CA 0.783 54.937 54.000 0.257 0.000 0.905 331 D CB -0.468 40.428 40.800 0.161 0.000 0.895 331 D HN 0.602 nan 8.370 nan 0.000 0.532 332 A N 0.027 122.887 122.820 0.067 0.000 2.209 332 A HA -0.033 4.283 4.320 -0.007 0.000 0.212 332 A C 0.714 178.333 177.584 0.059 0.000 1.158 332 A CA -0.004 52.058 52.037 0.042 0.000 0.742 332 A CB -0.283 18.713 19.000 -0.006 0.000 0.790 332 A HN 0.170 nan 8.150 nan 0.000 0.472 333 N N 0.010 118.756 118.700 0.077 0.000 2.362 333 N HA 0.418 5.154 4.740 -0.007 0.000 0.298 333 N C 0.054 175.770 175.510 0.345 0.000 1.048 333 N CA -0.531 52.588 53.050 0.114 0.000 0.858 333 N CB 1.802 40.180 38.487 -0.181 0.000 1.218 333 N HN -0.013 nan 8.380 nan 0.000 0.488 334 I N 0.313 121.048 120.570 0.276 0.000 3.196 334 I HA 0.232 4.398 4.170 -0.007 0.000 0.248 334 I C 0.952 177.228 176.117 0.265 0.000 1.105 334 I CA 0.961 62.391 61.300 0.216 0.000 1.482 334 I CB -0.302 37.683 38.000 -0.024 0.000 1.400 334 I HN 0.590 nan 8.210 nan 0.000 0.464 335 M N -0.320 119.338 119.600 0.097 0.000 3.008 335 M HA 0.484 4.960 4.480 -0.007 0.000 0.271 335 M C -1.271 174.764 176.300 -0.441 0.000 1.265 335 M CA -0.746 54.534 55.300 -0.034 0.000 0.817 335 M CB 3.111 35.547 32.600 -0.273 0.000 1.638 335 M HN -0.018 nan 8.290 nan 0.000 0.479 336 Q N 1.262 120.669 119.800 -0.654 0.000 2.304 336 Q HA 0.572 4.908 4.340 -0.007 0.000 0.270 336 Q C -2.251 173.406 176.000 -0.571 0.000 1.035 336 Q CA -0.527 54.791 55.803 -0.807 0.000 0.781 336 Q CB 1.990 29.979 28.738 -1.249 0.000 1.261 336 Q HN 0.677 nan 8.270 nan 0.000 0.444 337 F N 2.281 122.098 119.950 -0.222 0.000 2.394 337 F HA 0.472 4.995 4.527 -0.007 0.000 0.340 337 F C 0.360 176.029 175.800 -0.218 0.000 1.105 337 F CA -0.441 57.423 58.000 -0.226 0.000 1.124 337 F CB 1.059 39.911 39.000 -0.247 0.000 1.145 337 F HN 0.320 nan 8.300 nan 0.000 0.505 338 R N 2.102 122.589 120.500 -0.022 0.000 2.337 338 R HA 0.441 4.777 4.340 -0.007 0.000 0.319 338 R C -1.115 175.127 176.300 -0.096 0.000 0.954 338 R CA -0.667 55.397 56.100 -0.060 0.000 0.840 338 R CB 1.620 31.880 30.300 -0.066 0.000 1.164 338 R HN 0.428 nan 8.270 nan 0.000 0.472 339 V N 3.030 122.890 119.914 -0.090 0.000 1.984 339 V HA 0.025 4.141 4.120 -0.007 0.000 0.272 339 V C 1.099 177.182 176.094 -0.017 0.000 1.706 339 V CA 0.449 62.694 62.300 -0.092 0.000 1.644 339 V CB -0.415 31.406 31.823 -0.004 0.000 1.509 339 V HN 0.924 nan 8.190 nan 0.000 0.511 340 T N -2.113 112.430 114.554 -0.017 0.000 3.111 340 T HA 0.222 4.568 4.350 -0.007 0.000 0.284 340 T C 0.396 175.113 174.700 0.027 0.000 0.983 340 T CA -0.378 61.725 62.100 0.006 0.000 0.900 340 T CB 0.167 69.029 68.868 -0.010 0.000 1.132 340 T HN 0.403 nan 8.240 nan 0.000 0.531 341 K N 2.826 123.253 120.400 0.045 0.000 2.258 341 K HA 0.424 4.740 4.320 -0.007 0.000 0.284 341 K C -2.790 173.861 176.600 0.084 0.000 1.051 341 K CA -2.226 54.107 56.287 0.076 0.000 0.923 341 K CB 0.613 33.181 32.500 0.113 0.000 1.046 341 K HN 0.035 nan 8.250 nan 0.000 0.474 342 P HA -0.038 nan 4.420 nan 0.000 0.269 342 P C -0.684 176.666 177.300 0.083 0.000 1.209 342 P CA -0.044 63.094 63.100 0.064 0.000 0.776 342 P CB 0.428 32.158 31.700 0.050 0.000 0.876 343 L N 1.927 123.190 121.223 0.067 0.000 2.584 343 L HA 0.000 4.336 4.340 -0.007 0.000 0.272 343 L C 1.635 178.541 176.870 0.061 0.000 1.195 343 L CA 0.066 54.942 54.840 0.058 0.000 0.920 343 L CB 0.091 42.162 42.059 0.020 0.000 1.173 343 L HN 0.489 nan 8.230 nan 0.000 0.489 344 A N 4.052 126.928 122.820 0.093 0.000 2.016 344 A HA 0.002 4.318 4.320 -0.007 0.000 0.217 344 A C 0.742 178.357 177.584 0.052 0.000 1.162 344 A CA 0.932 53.024 52.037 0.093 0.000 0.662 344 A CB 0.010 19.105 19.000 0.159 0.000 0.812 344 A HN 0.793 nan 8.150 nan 0.000 0.450 345 Q N -1.549 118.261 119.800 0.016 0.000 2.738 345 Q HA 0.288 4.624 4.340 -0.007 0.000 0.301 345 Q C -1.102 174.863 176.000 -0.058 0.000 0.901 345 Q CA -0.918 54.876 55.803 -0.014 0.000 0.756 345 Q CB 0.439 29.172 28.738 -0.008 0.000 1.463 345 Q HN 0.150 nan 8.270 nan 0.000 0.432 346 K N 0.926 121.293 120.400 -0.054 0.000 2.524 346 K HA -0.074 4.242 4.320 -0.007 0.000 0.279 346 K C -0.407 176.121 176.600 -0.120 0.000 0.993 346 K CA 0.148 56.394 56.287 -0.070 0.000 1.030 346 K CB 0.311 32.781 32.500 -0.050 0.000 0.891 346 K HN 0.574 nan 8.250 nan 0.000 0.488 347 D N 4.262 124.581 120.400 -0.134 0.000 2.348 347 D HA -0.008 4.628 4.640 -0.007 0.000 0.259 347 D C -0.165 176.059 176.300 -0.127 0.000 1.296 347 D CA 0.409 54.301 54.000 -0.181 0.000 0.931 347 D CB 0.528 41.234 40.800 -0.157 0.000 1.067 347 D HN 0.507 nan 8.370 nan 0.000 0.503 348 E N 1.301 121.423 120.200 -0.129 0.000 2.476 348 E HA 0.042 4.388 4.350 -0.007 0.000 0.196 348 E C 0.526 177.077 176.600 -0.081 0.000 1.029 348 E CA -0.232 56.117 56.400 -0.085 0.000 0.896 348 E CB 0.398 30.059 29.700 -0.066 0.000 1.012 348 E HN 0.475 nan 8.360 nan 0.000 0.475 349 S N 0.681 116.316 115.700 -0.109 0.000 2.614 349 S HA 0.377 4.843 4.470 -0.007 0.000 0.265 349 S C 0.302 174.862 174.600 -0.068 0.000 1.303 349 S CA -0.731 57.415 58.200 -0.090 0.000 1.000 349 S CB 1.407 64.536 63.200 -0.119 0.000 0.935 349 S HN -0.025 nan 8.310 nan 0.000 0.551 350 R N 0.511 120.979 120.500 -0.052 0.000 2.888 350 R HA 0.442 4.778 4.340 -0.007 0.000 0.266 350 R C -0.908 175.368 176.300 -0.039 0.000 1.020 350 R CA -0.846 55.230 56.100 -0.041 0.000 0.963 350 R CB 1.552 31.834 30.300 -0.029 0.000 1.197 350 R HN 0.933 nan 8.270 nan 0.000 0.481 351 K N 0.684 121.061 120.400 -0.039 0.000 2.800 351 K HA 0.337 4.653 4.320 -0.007 0.000 0.185 351 K C -2.279 174.290 176.600 -0.053 0.000 1.082 351 K CA -1.426 54.836 56.287 -0.041 0.000 0.978 351 K CB 0.772 33.249 32.500 -0.037 0.000 1.364 351 K HN 0.225 nan 8.250 nan 0.000 0.592 352 P HA 0.041 nan 4.420 nan 0.000 0.272 352 P C 0.072 177.299 177.300 -0.122 0.000 1.223 352 P CA -0.388 62.673 63.100 -0.066 0.000 0.784 352 P CB 1.532 33.218 31.700 -0.023 0.000 0.923 353 K N 1.687 121.944 120.400 -0.237 0.000 2.076 353 K HA -0.018 4.298 4.320 -0.007 0.000 0.204 353 K C 0.081 176.453 176.600 -0.380 0.000 1.051 353 K CA 1.179 57.230 56.287 -0.393 0.000 0.949 353 K CB -0.695 31.403 32.500 -0.669 0.000 0.726 353 K HN 0.398 nan 8.250 nan 0.000 0.443 354 Y N 1.386 121.677 120.300 -0.014 0.000 2.477 354 Y HA 0.253 4.799 4.550 -0.006 0.000 0.349 354 Y C 0.853 176.736 175.900 -0.029 0.000 0.977 354 Y CA -0.425 57.664 58.100 -0.018 0.000 1.214 354 Y CB 0.686 39.147 38.460 0.002 0.000 1.124 354 Y HN -0.114 nan 8.280 nan 0.000 0.521 355 L N 1.796 123.064 121.223 0.075 0.000 2.433 355 L HA 0.581 4.917 4.340 -0.007 0.000 0.200 355 L C 0.876 177.755 176.870 0.015 0.000 1.059 355 L CA 0.290 55.141 54.840 0.018 0.000 0.835 355 L CB 0.225 42.263 42.059 -0.034 0.000 1.076 355 L HN 0.619 nan 8.230 nan 0.000 0.481 356 A N -0.991 121.823 122.820 -0.010 0.000 2.581 356 A HA 0.509 4.825 4.320 -0.007 0.000 0.290 356 A C -0.887 176.685 177.584 -0.019 0.000 1.119 356 A CA -0.345 51.689 52.037 -0.004 0.000 0.670 356 A CB 1.119 20.119 19.000 -0.000 0.000 1.280 356 A HN -0.115 nan 8.150 nan 0.000 0.425 357 S N -0.534 115.188 115.700 0.037 0.000 2.560 357 S HA 0.422 4.888 4.470 -0.007 0.000 0.284 357 S C -0.525 174.107 174.600 0.053 0.000 1.327 357 S CA 0.048 58.298 58.200 0.083 0.000 1.055 357 S CB -0.288 62.982 63.200 0.117 0.000 0.868 357 S HN 0.409 nan 8.310 nan 0.000 0.506 358 Y N 4.859 125.172 120.300 0.022 0.000 2.511 358 Y HA 0.203 4.749 4.550 -0.007 0.000 0.332 358 Y C -1.196 174.674 175.900 -0.049 0.000 1.177 358 Y CA -1.260 56.819 58.100 -0.036 0.000 1.422 358 Y CB 0.399 38.838 38.460 -0.036 0.000 1.271 358 Y HN 0.630 nan 8.280 nan 0.000 0.550 359 P HA -0.197 nan 4.420 nan 0.000 0.219 359 P C 1.276 178.542 177.300 -0.056 0.000 1.146 359 P CA 2.005 64.956 63.100 -0.248 0.000 0.808 359 P CB 0.109 31.175 31.700 -1.057 0.000 0.779 360 S N -1.656 114.047 115.700 0.004 0.000 2.507 360 S HA -0.071 4.395 4.470 -0.007 0.000 0.235 360 S C 1.803 176.435 174.600 0.054 0.000 0.988 360 S CA 0.679 58.887 58.200 0.013 0.000 0.944 360 S CB -1.569 61.619 63.200 -0.020 0.000 0.762 360 S HN -0.031 nan 8.310 nan 0.000 0.526 361 V N 1.432 121.405 119.914 0.100 0.000 2.626 361 V HA -0.110 4.006 4.120 -0.007 0.000 0.252 361 V C 1.424 177.616 176.094 0.162 0.000 1.067 361 V CA 1.214 63.586 62.300 0.120 0.000 1.081 361 V CB -0.865 31.038 31.823 0.134 0.000 0.686 361 V HN 0.606 nan 8.190 nan 0.000 0.468 362 Q N 0.367 120.246 119.800 0.131 0.000 2.364 362 Q HA 0.176 4.512 4.340 -0.007 0.000 0.267 362 Q C 0.024 176.083 176.000 0.097 0.000 0.999 362 Q CA 0.191 56.037 55.803 0.073 0.000 0.886 362 Q CB 0.348 29.144 28.738 0.097 0.000 1.243 362 Q HN 0.838 nan 8.270 nan 0.000 0.415 363 H N -1.198 117.902 119.070 0.049 0.000 2.535 363 H HA 0.309 4.861 4.556 -0.007 0.000 0.232 363 H C -0.922 174.429 175.328 0.039 0.000 1.405 363 H CA -0.709 55.361 56.048 0.036 0.000 1.224 363 H CB 0.290 30.067 29.762 0.025 0.000 1.763 363 H HN 0.274 nan 8.280 nan 0.000 0.529 364 E N 1.645 121.840 120.200 -0.008 0.000 2.354 364 E HA 0.101 4.447 4.350 -0.007 0.000 0.269 364 E C 0.104 176.736 176.600 0.053 0.000 1.036 364 E CA -0.502 55.897 56.400 -0.000 0.000 0.876 364 E CB 1.471 31.174 29.700 0.004 0.000 1.009 364 E HN 0.531 nan 8.360 nan 0.000 0.416 365 R N 2.851 123.384 120.500 0.054 0.000 2.491 365 R HA 0.076 4.412 4.340 -0.007 0.000 0.283 365 R C -0.116 176.221 176.300 0.062 0.000 1.072 365 R CA -0.517 55.620 56.100 0.061 0.000 1.048 365 R CB 0.353 30.686 30.300 0.055 0.000 0.983 365 R HN 0.341 nan 8.270 nan 0.000 0.450 366 I N 5.108 125.716 120.570 0.063 0.000 2.406 366 I HA -0.043 4.123 4.170 -0.007 0.000 0.293 366 I C 1.252 177.409 176.117 0.066 0.000 1.101 366 I CA 0.378 61.721 61.300 0.072 0.000 1.334 366 I CB 0.817 38.858 38.000 0.068 0.000 1.421 366 I HN 0.723 nan 8.210 nan 0.000 0.513 367 Q N 5.598 125.444 119.800 0.077 0.000 2.187 367 Q HA -0.026 4.310 4.340 -0.007 0.000 0.199 367 Q C 0.156 176.188 176.000 0.052 0.000 0.957 367 Q CA 1.423 57.263 55.803 0.062 0.000 0.857 367 Q CB 0.303 29.084 28.738 0.072 0.000 0.929 367 Q HN 0.698 nan 8.270 nan 0.000 0.453 368 N N -1.064 117.677 118.700 0.069 0.000 2.446 368 N HA 0.313 5.049 4.740 -0.007 0.000 0.272 368 N C -1.944 173.606 175.510 0.067 0.000 1.127 368 N CA -0.488 52.590 53.050 0.047 0.000 0.896 368 N CB 1.216 39.718 38.487 0.025 0.000 1.658 368 N HN 0.096 nan 8.380 nan 0.000 0.483 369 I N 1.937 122.524 120.570 0.028 0.000 2.354 369 I HA 0.403 4.569 4.170 -0.007 0.000 0.286 369 I C 0.285 176.372 176.117 -0.049 0.000 1.007 369 I CA -0.639 60.676 61.300 0.025 0.000 1.167 369 I CB 1.386 39.400 38.000 0.024 0.000 1.320 369 I HN 0.238 nan 8.210 nan 0.000 0.458 370 R N 4.229 124.663 120.500 -0.110 0.000 2.229 370 R HA 0.455 4.791 4.340 -0.007 0.000 0.332 370 R C -0.797 175.332 176.300 -0.285 0.000 0.989 370 R CA -0.317 55.596 56.100 -0.313 0.000 0.842 370 R CB 1.282 31.150 30.300 -0.720 0.000 1.119 370 R HN 0.509 nan 8.270 nan 0.000 0.456 371 T N 5.761 120.189 114.554 -0.210 0.000 2.767 371 T HA 0.420 4.766 4.350 -0.007 0.000 0.288 371 T C -0.423 174.181 174.700 -0.161 0.000 0.963 371 T CA -0.333 61.680 62.100 -0.144 0.000 1.019 371 T CB 0.574 69.395 68.868 -0.078 0.000 0.923 371 T HN 0.350 nan 8.240 nan 0.000 0.468 372 L N 3.842 124.991 121.223 -0.124 0.000 2.401 372 L HA 0.626 4.962 4.340 -0.007 0.000 0.266 372 L C -0.174 176.722 176.870 0.044 0.000 0.991 372 L CA -1.143 53.666 54.840 -0.050 0.000 0.818 372 L CB 2.118 44.118 42.059 -0.098 0.000 1.321 372 L HN 0.549 nan 8.230 nan 0.000 0.413 373 K N 2.622 123.078 120.400 0.093 0.000 2.318 373 K HA 0.741 5.057 4.320 -0.007 0.000 0.249 373 K C -1.359 175.306 176.600 0.108 0.000 0.942 373 K CA -0.793 55.554 56.287 0.100 0.000 0.808 373 K CB 2.215 34.803 32.500 0.146 0.000 1.189 373 K HN 0.441 nan 8.250 nan 0.000 0.428 374 L N 2.503 123.779 121.223 0.087 0.000 2.257 374 L HA 0.590 4.926 4.340 -0.007 0.000 0.290 374 L C -0.108 176.768 176.870 0.010 0.000 1.044 374 L CA -0.345 54.499 54.840 0.006 0.000 0.810 374 L CB 1.057 43.092 42.059 -0.039 0.000 1.193 374 L HN 1.036 nan 8.230 nan 0.000 0.425 375 A N 2.733 125.535 122.820 -0.031 0.000 4.367 375 A HA 1.030 5.346 4.320 -0.007 0.000 0.174 375 A C -0.042 177.509 177.584 -0.056 0.000 0.690 375 A CA -0.043 51.992 52.037 -0.003 0.000 0.856 375 A CB 1.021 20.040 19.000 0.032 0.000 1.848 375 A HN 0.811 nan 8.150 nan 0.000 0.887 376 G N -2.695 106.076 108.800 -0.048 0.000 2.346 376 G HA2 0.545 4.501 3.960 -0.007 0.000 0.294 376 G HA3 0.545 4.501 3.960 -0.007 0.000 0.294 376 G C -0.490 174.376 174.900 -0.055 0.000 1.294 376 G CA 0.856 45.909 45.100 -0.078 0.000 0.962 376 G HN 1.798 nan 8.290 nan 0.000 0.508 377 T N -1.667 112.845 114.554 -0.071 0.000 2.626 377 T HA 0.687 5.033 4.350 -0.007 0.000 0.299 377 T C -1.544 173.132 174.700 -0.040 0.000 1.181 377 T CA 0.252 62.324 62.100 -0.046 0.000 1.053 377 T CB 1.602 70.444 68.868 -0.044 0.000 1.566 377 T HN 0.923 nan 8.240 nan 0.000 0.486 378 Q N 1.253 121.044 119.800 -0.016 0.000 2.356 378 Q HA 0.492 4.828 4.340 -0.007 0.000 0.270 378 Q C -1.279 174.737 176.000 0.027 0.000 1.058 378 Q CA -0.812 54.998 55.803 0.012 0.000 0.802 378 Q CB 1.532 30.283 28.738 0.021 0.000 1.303 378 Q HN 0.805 nan 8.270 nan 0.000 0.444 379 D N 1.237 121.683 120.400 0.077 0.000 2.478 379 D HA -0.040 4.596 4.640 -0.007 0.000 0.269 379 D C 0.806 177.124 176.300 0.030 0.000 1.232 379 D CA -0.161 53.898 54.000 0.099 0.000 1.059 379 D CB 0.416 41.373 40.800 0.261 0.000 1.104 379 D HN 0.713 nan 8.370 nan 0.000 0.566 380 E N -1.001 119.143 120.200 -0.093 0.000 2.338 380 E HA -0.220 4.126 4.350 -0.007 0.000 0.197 380 E C 0.726 177.150 176.600 -0.295 0.000 1.007 380 E CA 0.937 57.186 56.400 -0.252 0.000 0.849 380 E CB -0.561 28.903 29.700 -0.393 0.000 0.774 380 E HN 0.562 nan 8.360 nan 0.000 0.506 381 Y N 0.205 120.547 120.300 0.070 0.000 2.457 381 Y HA 0.342 4.888 4.550 -0.007 0.000 0.263 381 Y C 1.719 177.650 175.900 0.051 0.000 1.164 381 Y CA 0.178 58.312 58.100 0.056 0.000 1.274 381 Y CB 0.953 39.447 38.460 0.057 0.000 1.097 381 Y HN 0.213 nan 8.280 nan 0.000 0.523 382 G N 0.668 109.563 108.800 0.158 0.000 2.157 382 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.239 382 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.239 382 G C 0.266 175.239 174.900 0.121 0.000 0.982 382 G CA -0.413 44.753 45.100 0.111 0.000 0.650 382 G HN 0.311 nan 8.290 nan 0.000 0.527 383 R N 1.054 121.659 120.500 0.176 0.000 2.459 383 R HA 0.485 4.821 4.340 -0.007 0.000 0.281 383 R C -2.338 174.044 176.300 0.138 0.000 1.050 383 R CA -1.623 54.581 56.100 0.173 0.000 1.055 383 R CB 0.939 31.390 30.300 0.251 0.000 1.045 383 R HN 0.136 nan 8.270 nan 0.000 0.495 384 P HA 0.064 nan 4.420 nan 0.000 0.276 384 P C -0.752 176.528 177.300 -0.033 0.000 1.230 384 P CA -0.169 62.948 63.100 0.029 0.000 0.776 384 P CB 0.967 32.682 31.700 0.025 0.000 0.888 385 V N 4.964 124.780 119.914 -0.163 0.000 2.350 385 V HA 0.211 4.327 4.120 -0.007 0.000 0.285 385 V C 0.353 176.287 176.094 -0.267 0.000 1.014 385 V CA -0.691 61.365 62.300 -0.408 0.000 0.831 385 V CB 0.978 32.475 31.823 -0.544 0.000 1.000 385 V HN 0.341 nan 8.190 nan 0.000 0.433 386 L N 6.538 127.613 121.223 -0.247 0.000 2.319 386 L HA 0.521 4.857 4.340 -0.007 0.000 0.280 386 L C -0.219 176.535 176.870 -0.193 0.000 1.099 386 L CA 0.504 55.213 54.840 -0.218 0.000 0.828 386 L CB 0.600 42.482 42.059 -0.296 0.000 1.150 386 L HN 0.434 nan 8.230 nan 0.000 0.442 387 L N 4.324 125.447 121.223 -0.167 0.000 2.401 387 L HA 0.531 4.867 4.340 -0.007 0.000 0.266 387 L C -0.750 176.043 176.870 -0.128 0.000 0.991 387 L CA -0.740 54.016 54.840 -0.140 0.000 0.818 387 L CB 2.103 44.094 42.059 -0.113 0.000 1.321 387 L HN 0.406 nan 8.230 nan 0.000 0.413 388 L N 3.166 124.302 121.223 -0.145 0.000 2.281 388 L HA 0.297 4.633 4.340 -0.007 0.000 0.285 388 L C 0.528 177.393 176.870 -0.007 0.000 1.074 388 L CA -0.296 54.475 54.840 -0.114 0.000 0.817 388 L CB 0.373 42.212 42.059 -0.367 0.000 1.168 388 L HN 0.693 nan 8.230 nan 0.000 0.434 389 N N 2.832 121.563 118.700 0.052 0.000 2.708 389 N HA -0.252 4.484 4.740 -0.007 0.000 0.249 389 N C 0.073 175.586 175.510 0.006 0.000 1.097 389 N CA 0.768 53.846 53.050 0.048 0.000 0.710 389 N CB -0.992 37.536 38.487 0.068 0.000 1.032 389 N HN 0.746 nan 8.380 nan 0.000 0.551 390 N N -1.912 116.779 118.700 -0.015 0.000 2.708 390 N HA -0.228 4.508 4.740 -0.007 0.000 0.249 390 N C -0.958 174.524 175.510 -0.047 0.000 1.097 390 N CA 1.190 54.219 53.050 -0.035 0.000 0.710 390 N CB -0.375 38.097 38.487 -0.024 0.000 1.032 390 N HN 0.485 nan 8.380 nan 0.000 0.551 391 K N 0.765 121.132 120.400 -0.055 0.000 2.207 391 K HA 0.386 4.702 4.320 -0.007 0.000 0.255 391 K C 0.725 177.258 176.600 -0.112 0.000 0.941 391 K CA -0.693 55.548 56.287 -0.076 0.000 0.825 391 K CB 1.835 34.303 32.500 -0.054 0.000 1.119 391 K HN -0.030 nan 8.250 nan 0.000 0.430 392 R N 0.947 121.336 120.500 -0.184 0.000 2.615 392 R HA 0.067 4.403 4.340 -0.007 0.000 0.270 392 R C 1.503 177.700 176.300 -0.172 0.000 1.081 392 R CA -0.357 55.598 56.100 -0.241 0.000 1.154 392 R CB 0.375 30.333 30.300 -0.571 0.000 1.063 392 R HN 0.835 nan 8.270 nan 0.000 0.519 393 W N 4.647 125.827 121.300 -0.199 0.000 2.305 393 W HA -0.275 4.381 4.660 -0.007 0.000 0.308 393 W C 1.402 177.899 176.519 -0.036 0.000 1.226 393 W CA 2.303 59.589 57.345 -0.099 0.000 1.253 393 W CB -0.089 29.352 29.460 -0.032 0.000 1.146 393 W HN 0.776 nan 8.180 nan 0.000 0.507 394 H N -0.539 118.495 119.070 -0.061 0.000 2.551 394 H HA 0.070 4.622 4.556 -0.007 0.000 0.266 394 H C -0.239 175.017 175.328 -0.121 0.000 0.977 394 H CA 0.409 56.369 56.048 -0.148 0.000 1.163 394 H CB -0.676 29.132 29.762 0.075 0.000 1.381 394 H HN -0.076 nan 8.280 nan 0.000 0.581 395 D N 3.458 123.728 120.400 -0.217 0.000 2.382 395 D HA 0.126 4.762 4.640 -0.007 0.000 0.240 395 D C -2.018 174.234 176.300 -0.081 0.000 1.146 395 D CA -1.472 52.475 54.000 -0.088 0.000 0.897 395 D CB 0.693 41.418 40.800 -0.126 0.000 1.197 395 D HN 0.232 nan 8.370 nan 0.000 0.432 396 P HA -0.080 nan 4.420 nan 0.000 0.264 396 P C -0.113 177.157 177.300 -0.050 0.000 1.179 396 P CA -0.149 62.930 63.100 -0.034 0.000 0.763 396 P CB 0.439 32.132 31.700 -0.012 0.000 0.806 397 V N 3.517 123.402 119.914 -0.049 0.000 2.694 397 V HA 0.009 4.125 4.120 -0.007 0.000 0.306 397 V C 1.193 177.279 176.094 -0.014 0.000 1.054 397 V CA 1.757 64.038 62.300 -0.031 0.000 1.161 397 V CB 0.544 32.358 31.823 -0.016 0.000 0.916 397 V HN 0.909 nan 8.190 nan 0.000 0.490 398 T N 2.066 116.621 114.554 0.003 0.000 2.964 398 T HA 0.309 4.655 4.350 -0.007 0.000 0.250 398 T C 0.360 175.030 174.700 -0.049 0.000 0.982 398 T CA -0.204 61.884 62.100 -0.021 0.000 0.959 398 T CB 0.068 68.923 68.868 -0.021 0.000 1.141 398 T HN 0.568 nan 8.240 nan 0.000 0.494 399 E N 3.528 123.721 120.200 -0.011 0.000 1.941 399 E HA 0.376 4.722 4.350 -0.007 0.000 0.275 399 E C -0.204 176.369 176.600 -0.045 0.000 1.113 399 E CA -0.045 56.298 56.400 -0.095 0.000 0.878 399 E CB 0.659 30.304 29.700 -0.093 0.000 1.070 399 E HN 0.532 nan 8.360 nan 0.000 0.399 400 T N 0.548 115.044 114.554 -0.097 0.000 3.514 400 T HA 0.345 4.691 4.350 -0.007 0.000 0.259 400 T C -2.437 172.190 174.700 -0.121 0.000 1.466 400 T CA -2.075 59.983 62.100 -0.071 0.000 1.562 400 T CB 0.227 69.071 68.868 -0.040 0.000 0.924 400 T HN 0.078 nan 8.240 nan 0.000 0.678 401 P HA 0.266 nan 4.420 nan 0.000 0.271 401 P C -0.401 176.822 177.300 -0.129 0.000 1.218 401 P CA -0.356 62.562 63.100 -0.304 0.000 0.780 401 P CB 1.023 32.164 31.700 -0.932 0.000 0.901 402 K N 0.991 121.362 120.400 -0.049 0.000 2.205 402 K HA 0.283 4.599 4.320 -0.007 0.000 0.279 402 K C 0.008 176.647 176.600 0.065 0.000 1.027 402 K CA -0.919 55.377 56.287 0.015 0.000 0.932 402 K CB 1.009 33.522 32.500 0.021 0.000 1.032 402 K HN 0.188 nan 8.250 nan 0.000 0.466 403 V N 2.867 122.826 119.914 0.076 0.000 2.694 403 V HA 0.077 4.193 4.120 -0.007 0.000 0.306 403 V C 1.208 177.348 176.094 0.077 0.000 1.054 403 V CA 2.123 64.480 62.300 0.095 0.000 1.161 403 V CB 0.113 31.989 31.823 0.087 0.000 0.916 403 V HN 1.078 nan 8.190 nan 0.000 0.490 404 G N 3.734 112.579 108.800 0.075 0.000 2.179 404 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.260 404 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.260 404 G C 0.358 175.293 174.900 0.059 0.000 0.977 404 G CA 0.741 45.866 45.100 0.041 0.000 0.641 404 G HN 1.616 nan 8.290 nan 0.000 0.533 405 T N -1.430 113.189 114.554 0.107 0.000 2.934 405 T HA 0.676 5.022 4.350 -0.007 0.000 0.283 405 T C -0.040 174.772 174.700 0.187 0.000 1.005 405 T CA 0.367 62.539 62.100 0.119 0.000 1.041 405 T CB 2.249 71.180 68.868 0.105 0.000 1.042 405 T HN 0.339 nan 8.240 nan 0.000 0.505 406 T N 2.421 117.066 114.554 0.152 0.000 2.797 406 T HA 0.505 4.851 4.350 -0.007 0.000 0.279 406 T C -0.518 174.307 174.700 0.208 0.000 0.991 406 T CA -0.721 61.477 62.100 0.162 0.000 0.979 406 T CB 1.116 70.037 68.868 0.088 0.000 0.943 406 T HN 0.703 nan 8.240 nan 0.000 0.444 407 E N 1.814 122.191 120.200 0.296 0.000 2.312 407 E HA 0.495 4.841 4.350 -0.007 0.000 0.267 407 E C -0.721 176.043 176.600 0.274 0.000 0.894 407 E CA -0.847 55.746 56.400 0.323 0.000 0.773 407 E CB 2.441 32.451 29.700 0.518 0.000 1.241 407 E HN 0.473 nan 8.360 nan 0.000 0.432 408 I N 1.869 122.585 120.570 0.244 0.000 2.331 408 I HA 0.205 4.371 4.170 -0.007 0.000 0.292 408 I C -0.867 175.462 176.117 0.353 0.000 0.998 408 I CA -0.506 60.922 61.300 0.213 0.000 1.267 408 I CB 0.570 38.644 38.000 0.122 0.000 1.386 408 I HN 0.297 nan 8.210 nan 0.000 0.476 409 W N 4.754 126.018 121.300 -0.060 0.000 2.349 409 W HA 0.367 5.022 4.660 -0.007 0.000 0.309 409 W C -0.060 176.402 176.519 -0.095 0.000 1.083 409 W CA -0.881 56.395 57.345 -0.114 0.000 1.224 409 W CB 1.392 30.730 29.460 -0.203 0.000 1.256 409 W HN 0.253 nan 8.180 nan 0.000 0.461 410 S N 4.637 120.383 115.700 0.078 0.000 2.461 410 S HA 0.488 4.954 4.470 -0.007 0.000 0.322 410 S C -0.248 174.363 174.600 0.019 0.000 1.063 410 S CA -0.517 57.710 58.200 0.044 0.000 1.120 410 S CB -0.035 63.178 63.200 0.022 0.000 0.968 410 S HN 0.227 nan 8.310 nan 0.000 0.467 411 I N 4.358 124.965 120.570 0.061 0.000 2.297 411 I HA 0.343 4.509 4.170 -0.007 0.000 0.291 411 I C -0.325 175.827 176.117 0.057 0.000 1.033 411 I CA -0.311 61.039 61.300 0.083 0.000 1.253 411 I CB 0.671 38.764 38.000 0.156 0.000 1.396 411 I HN 0.441 nan 8.210 nan 0.000 0.476 412 I N 6.234 126.797 120.570 -0.011 0.000 2.325 412 I HA 0.187 4.353 4.170 -0.007 0.000 0.291 412 I C 0.139 176.274 176.117 0.029 0.000 1.019 412 I CA -0.221 60.999 61.300 -0.133 0.000 1.302 412 I CB 0.778 38.511 38.000 -0.444 0.000 1.401 412 I HN 0.519 nan 8.210 nan 0.000 0.485 413 N N 9.310 128.133 118.700 0.205 0.000 2.706 413 N HA 0.313 5.049 4.740 -0.007 0.000 0.240 413 N C -2.097 173.639 175.510 0.376 0.000 1.039 413 N CA -2.296 50.922 53.050 0.279 0.000 0.888 413 N CB 1.311 39.972 38.487 0.290 0.000 1.128 413 N HN 0.259 nan 8.380 nan 0.000 0.512 414 P HA 0.076 nan 4.420 nan 0.000 0.257 414 P C 0.243 177.662 177.300 0.197 0.000 1.281 414 P CA 0.091 63.391 63.100 0.333 0.000 0.826 414 P CB -0.094 31.873 31.700 0.445 0.000 1.237 415 T N -3.086 111.588 114.554 0.200 0.000 2.770 415 T HA 0.167 4.513 4.350 -0.007 0.000 0.281 415 T C 1.393 176.171 174.700 0.130 0.000 0.981 415 T CA -0.395 61.812 62.100 0.177 0.000 0.955 415 T CB 0.866 69.896 68.868 0.270 0.000 1.060 415 T HN -0.243 nan 8.240 nan 0.000 0.531 416 R N -0.297 120.265 120.500 0.103 0.000 2.275 416 R HA 0.373 4.709 4.340 -0.007 0.000 0.199 416 R C 1.223 177.552 176.300 0.049 0.000 0.989 416 R CA 0.530 56.666 56.100 0.061 0.000 1.016 416 R CB -0.647 29.681 30.300 0.046 0.000 0.918 416 R HN 0.984 nan 8.270 nan 0.000 0.473 417 G N -1.205 107.622 108.800 0.047 0.000 2.630 417 G HA2 0.445 4.401 3.960 -0.007 0.000 0.296 417 G HA3 0.445 4.401 3.960 -0.007 0.000 0.296 417 G C -0.685 174.165 174.900 -0.084 0.000 1.285 417 G CA -0.446 44.638 45.100 -0.027 0.000 0.958 417 G HN 0.175 nan 8.290 nan 0.000 0.479 418 T N 1.199 115.712 114.554 -0.067 0.000 2.913 418 T HA 0.360 4.706 4.350 -0.007 0.000 0.297 418 T C -0.573 173.984 174.700 -0.238 0.000 1.029 418 T CA 0.237 62.321 62.100 -0.026 0.000 1.104 418 T CB 0.259 69.184 68.868 0.095 0.000 0.964 418 T HN 0.374 nan 8.240 nan 0.000 0.532 419 H N 3.249 122.413 119.070 0.157 0.000 2.658 419 H HA 0.277 4.829 4.556 -0.006 0.000 0.337 419 H C -2.508 172.927 175.328 0.179 0.000 1.009 419 H CA -2.150 54.016 56.048 0.197 0.000 1.231 419 H CB 1.929 31.826 29.762 0.226 0.000 1.508 419 H HN 0.352 nan 8.280 nan 0.000 0.517 420 P HA 0.113 nan 4.420 nan 0.000 0.274 420 P C -0.047 177.467 177.300 0.357 0.000 1.470 420 P CA -0.316 62.949 63.100 0.274 0.000 1.001 420 P CB 0.281 32.121 31.700 0.233 0.000 1.332 421 I N 4.225 125.013 120.570 0.362 0.000 2.441 421 I HA 0.189 4.355 4.170 -0.007 0.000 0.287 421 I C 0.696 177.102 176.117 0.483 0.000 1.049 421 I CA -0.127 61.420 61.300 0.412 0.000 1.381 421 I CB -0.106 38.142 38.000 0.414 0.000 1.409 421 I HN 0.464 nan 8.210 nan 0.000 0.523 422 H N 6.403 125.664 119.070 0.319 0.000 2.589 422 H HA 0.627 5.179 4.556 -0.007 0.000 0.351 422 H C -1.584 173.951 175.328 0.345 0.000 1.074 422 H CA -0.649 55.590 56.048 0.318 0.000 1.203 422 H CB 1.386 31.303 29.762 0.258 0.000 1.558 422 H HN 0.320 nan 8.280 nan 0.000 0.522 423 L N 5.316 126.534 121.223 -0.010 0.000 2.307 423 L HA 0.307 4.643 4.340 -0.007 0.000 0.284 423 L C 0.511 177.224 176.870 -0.261 0.000 1.023 423 L CA -0.343 54.478 54.840 -0.032 0.000 0.810 423 L CB 1.137 43.186 42.059 -0.017 0.000 1.231 423 L HN 0.757 nan 8.230 nan 0.000 0.423 424 H N 2.473 121.402 119.070 -0.236 0.000 2.660 424 H HA 0.143 4.694 4.556 -0.007 0.000 0.374 424 H C 0.863 176.130 175.328 -0.102 0.000 1.291 424 H CA -0.176 55.828 56.048 -0.073 0.000 1.437 424 H CB 1.067 30.938 29.762 0.182 0.000 1.509 424 H HN 0.624 nan 8.280 nan 0.000 0.614 425 L N 0.091 121.315 121.223 0.002 0.000 3.530 425 L HA -0.313 4.023 4.340 -0.007 0.000 0.357 425 L C -0.042 176.724 176.870 -0.173 0.000 2.051 425 L CA 2.278 57.006 54.840 -0.188 0.000 2.804 425 L CB -1.445 40.256 42.059 -0.597 0.000 1.640 425 L HN 0.449 nan 8.230 nan 0.000 0.757 426 V N -1.087 118.715 119.914 -0.185 0.000 2.834 426 V HA 0.873 4.989 4.120 -0.007 0.000 0.313 426 V C 0.446 176.439 176.094 -0.169 0.000 1.060 426 V CA 0.031 62.187 62.300 -0.240 0.000 0.989 426 V CB 1.590 33.173 31.823 -0.399 0.000 1.041 426 V HN 0.836 nan 8.190 nan 0.000 0.459 427 S N 2.251 117.815 115.700 -0.227 0.000 2.621 427 S HA 0.919 5.385 4.470 -0.007 0.000 0.302 427 S C -0.726 173.857 174.600 -0.029 0.000 1.093 427 S CA -0.635 57.436 58.200 -0.215 0.000 1.017 427 S CB 1.547 64.622 63.200 -0.209 0.000 1.077 427 S HN 1.390 nan 8.310 nan 0.000 0.517 428 F N -1.367 118.679 119.950 0.161 0.000 2.620 428 F HA 0.788 5.311 4.527 -0.007 0.000 0.320 428 F C -0.335 175.570 175.800 0.175 0.000 1.069 428 F CA -1.551 56.536 58.000 0.145 0.000 0.953 428 F CB 1.066 40.012 39.000 -0.091 0.000 1.322 428 F HN 0.509 nan 8.300 nan 0.000 0.479 429 R N 0.757 121.442 120.500 0.308 0.000 2.486 429 R HA 0.701 5.037 4.340 -0.007 0.000 0.286 429 R C -1.317 175.089 176.300 0.177 0.000 0.999 429 R CA -1.093 55.029 56.100 0.037 0.000 0.993 429 R CB 1.996 32.215 30.300 -0.135 0.000 1.084 429 R HN 0.569 nan 8.270 nan 0.000 0.487 430 V N 4.843 124.822 119.914 0.107 0.000 2.432 430 V HA 0.119 4.235 4.120 -0.007 0.000 0.275 430 V C 1.146 177.272 176.094 0.053 0.000 1.043 430 V CA -0.168 62.205 62.300 0.121 0.000 0.925 430 V CB 1.223 33.120 31.823 0.124 0.000 0.985 430 V HN 0.724 nan 8.190 nan 0.000 0.466 431 L N 2.875 124.129 121.223 0.051 0.000 2.185 431 L HA 0.309 4.645 4.340 -0.007 0.000 0.198 431 L C 0.277 177.164 176.870 0.029 0.000 1.079 431 L CA 0.692 55.550 54.840 0.030 0.000 0.780 431 L CB 0.092 42.169 42.059 0.029 0.000 0.955 431 L HN 0.901 nan 8.230 nan 0.000 0.462 432 D N -2.075 118.348 120.400 0.038 0.000 2.755 432 D HA 0.324 4.960 4.640 -0.007 0.000 0.277 432 D C -0.803 175.528 176.300 0.052 0.000 1.261 432 D CA -0.735 53.286 54.000 0.034 0.000 0.759 432 D CB 1.091 41.893 40.800 0.003 0.000 1.279 432 D HN -0.141 nan 8.370 nan 0.000 0.420 433 R N -0.357 120.178 120.500 0.058 0.000 2.670 433 R HA 0.804 5.140 4.340 -0.007 0.000 0.289 433 R C -0.683 175.647 176.300 0.051 0.000 0.965 433 R CA -1.010 55.143 56.100 0.088 0.000 0.899 433 R CB 2.596 32.983 30.300 0.145 0.000 1.173 433 R HN 0.459 nan 8.270 nan 0.000 0.456 434 R N 2.755 123.297 120.500 0.070 0.000 2.533 434 R HA 0.388 4.724 4.340 -0.007 0.000 0.288 434 R C -2.760 173.672 176.300 0.220 0.000 1.039 434 R CA -1.869 54.243 56.100 0.020 0.000 0.909 434 R CB 2.223 32.342 30.300 -0.303 0.000 1.195 434 R HN 0.362 nan 8.270 nan 0.000 0.438 435 P HA 0.223 nan 4.420 nan 0.000 0.278 435 P C -1.264 176.278 177.300 0.404 0.000 1.238 435 P CA -0.084 63.152 63.100 0.228 0.000 0.794 435 P CB 0.585 32.344 31.700 0.100 0.000 0.955 436 F N -1.047 119.001 119.950 0.163 0.000 2.650 436 F HA 0.549 5.072 4.527 -0.005 0.000 0.320 436 F C -0.640 175.192 175.800 0.054 0.000 1.091 436 F CA -1.540 56.522 58.000 0.103 0.000 0.962 436 F CB 0.634 39.623 39.000 -0.018 0.000 1.363 436 F HN 0.046 nan 8.300 nan 0.000 0.482 437 D N 2.086 122.587 120.400 0.169 0.000 2.359 437 D HA 0.218 4.854 4.640 -0.007 0.000 0.250 437 D C 1.156 177.535 176.300 0.130 0.000 1.264 437 D CA 0.270 54.318 54.000 0.079 0.000 0.911 437 D CB 0.419 41.292 40.800 0.121 0.000 1.056 437 D HN 0.640 nan 8.370 nan 0.000 0.499 438 I N 3.022 123.534 120.570 -0.096 0.000 2.142 438 I HA -0.296 3.870 4.170 -0.007 0.000 0.240 438 I C 2.403 178.623 176.117 0.173 0.000 1.078 438 I CA 1.137 62.443 61.300 0.010 0.000 1.343 438 I CB -0.211 37.721 38.000 -0.113 0.000 1.046 438 I HN 0.438 nan 8.210 nan 0.000 0.405 439 A N 0.785 123.659 122.820 0.091 0.000 1.892 439 A HA -0.293 4.023 4.320 -0.007 0.000 0.218 439 A C 2.438 180.084 177.584 0.104 0.000 1.188 439 A CA 2.178 54.266 52.037 0.085 0.000 0.631 439 A CB -0.782 18.247 19.000 0.048 0.000 0.822 439 A HN 0.386 nan 8.150 nan 0.000 0.447 440 R N -2.226 118.347 120.500 0.121 0.000 2.081 440 R HA -0.201 4.135 4.340 -0.007 0.000 0.235 440 R C 2.086 178.472 176.300 0.144 0.000 1.131 440 R CA 1.965 58.133 56.100 0.114 0.000 0.960 440 R CB -0.505 29.862 30.300 0.113 0.000 0.856 440 R HN 0.611 nan 8.270 nan 0.000 0.436 441 Y N 1.335 121.708 120.300 0.121 0.000 2.181 441 Y HA -0.205 4.341 4.550 -0.007 0.000 0.288 441 Y C 2.102 178.048 175.900 0.076 0.000 1.146 441 Y CA 1.945 60.111 58.100 0.108 0.000 1.164 441 Y CB -0.051 38.549 38.460 0.234 0.000 0.982 441 Y HN 0.189 nan 8.280 nan 0.000 0.515 442 Q N -0.725 119.153 119.800 0.129 0.000 2.167 442 Q HA -0.209 4.127 4.340 -0.007 0.000 0.202 442 Q C 2.010 177.981 176.000 -0.047 0.000 0.970 442 Q CA 1.610 57.430 55.803 0.027 0.000 0.855 442 Q CB -0.061 28.735 28.738 0.096 0.000 0.911 442 Q HN 0.415 nan 8.270 nan 0.000 0.438 443 E N 0.057 120.243 120.200 -0.023 0.000 2.122 443 E HA -0.084 4.262 4.350 -0.007 0.000 0.190 443 E C 1.546 178.108 176.600 -0.064 0.000 0.977 443 E CA 1.472 57.854 56.400 -0.031 0.000 0.820 443 E CB 0.203 29.901 29.700 -0.003 0.000 0.770 443 E HN 0.241 nan 8.360 nan 0.000 0.462 444 S N -2.386 113.261 115.700 -0.088 0.000 2.604 444 S HA 0.354 4.820 4.470 -0.007 0.000 0.235 444 S C 1.606 176.106 174.600 -0.167 0.000 1.043 444 S CA 0.298 58.441 58.200 -0.095 0.000 0.997 444 S CB 0.543 63.714 63.200 -0.048 0.000 0.956 444 S HN 0.518 nan 8.310 nan 0.000 0.535 445 G N 2.241 110.849 108.800 -0.320 0.000 2.184 445 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.264 445 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.264 445 G C -0.167 174.574 174.900 -0.265 0.000 0.975 445 G CA 0.491 45.266 45.100 -0.541 0.000 0.642 445 G HN 0.999 nan 8.290 nan 0.000 0.536 446 E N -0.131 120.018 120.200 -0.086 0.000 2.249 446 E HA 0.616 4.962 4.350 -0.007 0.000 0.280 446 E C -0.447 176.222 176.600 0.116 0.000 1.016 446 E CA -1.154 55.255 56.400 0.016 0.000 0.830 446 E CB 1.516 31.212 29.700 -0.007 0.000 1.081 446 E HN 0.230 nan 8.360 nan 0.000 0.395 447 L N 3.451 124.684 121.223 0.017 0.000 2.264 447 L HA 0.287 4.623 4.340 -0.007 0.000 0.287 447 L C -0.799 175.911 176.870 -0.267 0.000 1.039 447 L CA 0.016 54.753 54.840 -0.171 0.000 0.829 447 L CB 1.259 43.091 42.059 -0.377 0.000 1.211 447 L HN 0.598 nan 8.230 nan 0.000 0.427 448 S N 4.417 120.031 115.700 -0.144 0.000 2.566 448 S HA 0.491 4.957 4.470 -0.007 0.000 0.324 448 S C -0.786 173.799 174.600 -0.025 0.000 1.081 448 S CA -0.455 57.693 58.200 -0.088 0.000 1.105 448 S CB 0.124 63.341 63.200 0.027 0.000 0.981 448 S HN 0.370 nan 8.310 nan 0.000 0.464 449 Y N 2.498 122.873 120.300 0.126 0.000 2.411 449 Y HA 0.196 4.742 4.550 -0.007 0.000 0.333 449 Y C 2.022 177.983 175.900 0.102 0.000 1.186 449 Y CA -0.154 58.026 58.100 0.134 0.000 1.381 449 Y CB 0.828 39.345 38.460 0.096 0.000 1.273 449 Y HN 0.715 nan 8.280 nan 0.000 0.546 450 T N -1.249 113.472 114.554 0.278 0.000 3.134 450 T HA 0.598 4.944 4.350 -0.007 0.000 0.260 450 T C 0.421 175.192 174.700 0.117 0.000 1.027 450 T CA 0.156 62.347 62.100 0.152 0.000 0.913 450 T CB -0.396 68.533 68.868 0.100 0.000 1.046 450 T HN 0.873 nan 8.240 nan 0.000 0.553 451 G N 1.660 110.539 108.800 0.130 0.000 2.368 451 G HA2 0.540 4.496 3.960 -0.007 0.000 0.293 451 G HA3 0.540 4.496 3.960 -0.007 0.000 0.293 451 G C -3.397 171.523 174.900 0.032 0.000 1.467 451 G CA -1.085 44.057 45.100 0.070 0.000 0.804 451 G HN 0.012 nan 8.290 nan 0.000 0.535 452 P HA 0.465 nan 4.420 nan 0.000 0.274 452 P C 0.262 177.523 177.300 -0.065 0.000 1.246 452 P CA 0.068 63.147 63.100 -0.035 0.000 0.795 452 P CB 0.982 32.674 31.700 -0.013 0.000 1.006 453 A N 1.514 124.271 122.820 -0.104 0.000 2.498 453 A HA 0.292 4.608 4.320 -0.007 0.000 0.239 453 A C 0.005 177.569 177.584 -0.033 0.000 1.068 453 A CA -0.102 51.879 52.037 -0.094 0.000 0.766 453 A CB -0.323 18.612 19.000 -0.107 0.000 1.003 453 A HN 0.354 nan 8.150 nan 0.000 0.497 454 V N 5.885 125.794 119.914 -0.008 0.000 2.357 454 V HA 0.349 4.465 4.120 -0.007 0.000 0.284 454 V C -1.952 174.157 176.094 0.026 0.000 1.018 454 V CA -1.358 60.952 62.300 0.016 0.000 0.841 454 V CB 1.331 33.174 31.823 0.035 0.000 0.991 454 V HN 0.889 nan 8.190 nan 0.000 0.437 455 P HA 0.255 nan 4.420 nan 0.000 0.272 455 P C -2.642 174.683 177.300 0.041 0.000 1.240 455 P CA -1.489 61.627 63.100 0.025 0.000 0.791 455 P CB -0.117 31.593 31.700 0.016 0.000 0.978 456 P HA 0.170 nan 4.420 nan 0.000 0.271 456 P C -2.236 175.095 177.300 0.051 0.000 1.216 456 P CA -1.156 61.977 63.100 0.056 0.000 0.776 456 P CB -1.007 30.719 31.700 0.043 0.000 0.881 457 P HA 0.127 nan 4.420 nan 0.000 0.271 457 P C -2.007 175.319 177.300 0.043 0.000 1.233 457 P CA -1.472 61.665 63.100 0.062 0.000 0.789 457 P CB -0.694 31.058 31.700 0.087 0.000 0.951 458 P HA -0.151 nan 4.420 nan 0.000 0.217 458 P C 1.576 178.861 177.300 -0.025 0.000 1.148 458 P CA 1.703 64.811 63.100 0.014 0.000 0.834 458 P CB -0.274 31.440 31.700 0.022 0.000 0.783 459 S N -0.765 114.929 115.700 -0.009 0.000 2.442 459 S HA -0.133 4.333 4.470 -0.007 0.000 0.236 459 S C 1.208 175.744 174.600 -0.107 0.000 1.007 459 S CA 1.114 59.269 58.200 -0.074 0.000 0.965 459 S CB -0.610 62.606 63.200 0.026 0.000 0.773 459 S HN 0.405 nan 8.310 nan 0.000 0.504 460 E N -0.163 120.014 120.200 -0.039 0.000 2.569 460 E HA 0.163 4.509 4.350 -0.007 0.000 0.205 460 E C 0.546 177.109 176.600 -0.062 0.000 1.006 460 E CA -0.079 56.299 56.400 -0.036 0.000 0.985 460 E CB 0.398 30.121 29.700 0.038 0.000 1.060 460 E HN 0.284 nan 8.360 nan 0.000 0.460 461 K N 0.319 120.665 120.400 -0.089 0.000 2.417 461 K HA 0.102 4.417 4.320 -0.007 0.000 0.196 461 K C 0.854 177.317 176.600 -0.228 0.000 1.023 461 K CA -0.086 56.139 56.287 -0.105 0.000 1.122 461 K CB 0.942 33.426 32.500 -0.026 0.000 0.850 461 K HN 0.073 nan 8.250 nan 0.000 0.521 462 G N 0.284 108.922 108.800 -0.271 0.000 3.019 462 G HA2 0.255 4.211 3.960 -0.007 0.000 0.152 462 G HA3 0.255 4.211 3.960 -0.007 0.000 0.152 462 G C -1.349 173.253 174.900 -0.498 0.000 1.320 462 G CA -0.697 44.165 45.100 -0.397 0.000 1.013 462 G HN 0.139 nan 8.290 nan 0.000 0.593 463 W N 0.737 121.951 121.300 -0.144 0.000 2.478 463 W HA 0.648 5.304 4.660 -0.007 0.000 0.318 463 W C 0.095 176.453 176.519 -0.269 0.000 1.062 463 W CA -0.645 56.586 57.345 -0.189 0.000 1.210 463 W CB 1.784 31.141 29.460 -0.171 0.000 1.325 463 W HN -0.047 nan 8.180 nan 0.000 0.496 464 K N 1.630 121.905 120.400 -0.209 0.000 2.340 464 K HA 0.236 4.552 4.320 -0.007 0.000 0.244 464 K C -0.075 175.969 176.600 -0.926 0.000 0.973 464 K CA -0.522 55.497 56.287 -0.447 0.000 0.828 464 K CB 2.069 34.350 32.500 -0.364 0.000 1.226 464 K HN 0.607 nan 8.250 nan 0.000 0.437 465 D N -1.876 118.241 120.400 -0.471 0.000 2.502 465 D HA 0.055 4.691 4.640 -0.007 0.000 0.232 465 D C -0.474 176.053 176.300 0.378 0.000 1.137 465 D CA 0.095 53.964 54.000 -0.217 0.000 0.827 465 D CB 0.640 41.499 40.800 0.098 0.000 1.141 465 D HN 0.251 nan 8.370 nan 0.000 0.517 466 T N 0.694 115.430 114.554 0.304 0.000 2.928 466 T HA 0.566 4.912 4.350 -0.007 0.000 0.296 466 T C -1.438 173.471 174.700 0.350 0.000 1.000 466 T CA -0.504 61.852 62.100 0.426 0.000 0.989 466 T CB 1.813 70.856 68.868 0.291 0.000 1.005 466 T HN 0.102 nan 8.240 nan 0.000 0.442 467 I N 2.550 123.366 120.570 0.409 0.000 2.569 467 I HA 0.329 4.495 4.170 -0.007 0.000 0.290 467 I C -0.747 175.494 176.117 0.206 0.000 1.088 467 I CA -0.541 60.954 61.300 0.326 0.000 1.047 467 I CB 2.194 40.472 38.000 0.464 0.000 1.237 467 I HN 0.547 nan 8.210 nan 0.000 0.421 468 Q N 5.974 125.831 119.800 0.095 0.000 2.307 468 Q HA 0.546 4.882 4.340 -0.007 0.000 0.261 468 Q C -0.368 175.499 176.000 -0.222 0.000 1.051 468 Q CA -0.346 55.418 55.803 -0.065 0.000 0.911 468 Q CB 0.943 29.588 28.738 -0.155 0.000 1.227 468 Q HN 0.712 nan 8.270 nan 0.000 0.418 469 A N 4.934 127.722 122.820 -0.054 0.000 2.366 469 A HA 0.237 4.553 4.320 -0.007 0.000 0.322 469 A C -0.549 177.044 177.584 0.015 0.000 1.397 469 A CA -0.672 51.373 52.037 0.012 0.000 0.984 469 A CB 0.099 19.205 19.000 0.176 0.000 1.149 469 A HN 0.638 nan 8.150 nan 0.000 0.540 470 H N 1.423 120.590 119.070 0.161 0.000 2.679 470 H HA 0.335 4.887 4.556 -0.006 0.000 0.369 470 H C 0.976 176.380 175.328 0.127 0.000 1.178 470 H CA 0.578 56.698 56.048 0.121 0.000 1.419 470 H CB 0.996 30.812 29.762 0.092 0.000 1.458 470 H HN 0.754 nan 8.280 nan 0.000 0.605 471 A N 0.681 123.633 122.820 0.220 0.000 2.511 471 A HA 0.366 4.682 4.320 -0.007 0.000 0.242 471 A C 1.391 179.007 177.584 0.054 0.000 1.069 471 A CA 0.459 52.575 52.037 0.131 0.000 0.763 471 A CB -0.601 18.445 19.000 0.078 0.000 1.001 471 A HN 1.017 nan 8.150 nan 0.000 0.498 472 G N 1.466 110.234 108.800 -0.053 0.000 2.179 472 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.257 472 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.257 472 G C -0.138 174.616 174.900 -0.243 0.000 1.010 472 G CA 0.756 45.609 45.100 -0.412 0.000 0.736 472 G HN 0.947 nan 8.290 nan 0.000 0.513 473 E N -1.416 118.919 120.200 0.225 0.000 2.343 473 E HA 0.566 4.911 4.350 -0.007 0.000 0.270 473 E C -0.633 176.263 176.600 0.493 0.000 0.895 473 E CA -1.077 55.564 56.400 0.401 0.000 0.767 473 E CB 2.716 32.577 29.700 0.269 0.000 1.248 473 E HN 0.079 nan 8.360 nan 0.000 0.440 474 V N 2.677 122.829 119.914 0.398 0.000 2.370 474 V HA 0.234 4.350 4.120 -0.007 0.000 0.279 474 V C -0.563 175.628 176.094 0.161 0.000 1.029 474 V CA -0.624 61.800 62.300 0.207 0.000 0.870 474 V CB 1.001 32.942 31.823 0.197 0.000 0.984 474 V HN 0.434 nan 8.190 nan 0.000 0.451 475 L N 7.108 128.410 121.223 0.131 0.000 2.282 475 L HA 0.600 4.936 4.340 -0.007 0.000 0.288 475 L C 0.007 176.925 176.870 0.081 0.000 1.033 475 L CA 0.042 54.947 54.840 0.108 0.000 0.807 475 L CB 1.033 43.158 42.059 0.111 0.000 1.209 475 L HN 0.552 nan 8.230 nan 0.000 0.423 476 R N 6.757 127.297 120.500 0.066 0.000 2.338 476 R HA 0.675 5.011 4.340 -0.007 0.000 0.317 476 R C -0.762 175.560 176.300 0.037 0.000 0.968 476 R CA -0.633 55.500 56.100 0.055 0.000 0.849 476 R CB 1.441 31.770 30.300 0.049 0.000 1.128 476 R HN 0.809 nan 8.270 nan 0.000 0.448 477 I N -1.428 119.143 120.570 0.002 0.000 2.892 477 I HA 0.856 5.022 4.170 -0.007 0.000 0.306 477 I C -0.872 175.223 176.117 -0.037 0.000 1.078 477 I CA -1.215 60.050 61.300 -0.058 0.000 1.032 477 I CB 2.478 40.255 38.000 -0.371 0.000 1.229 477 I HN 0.532 nan 8.210 nan 0.000 0.435 478 A N 3.279 126.101 122.820 0.003 0.000 2.343 478 A HA 0.929 5.245 4.320 -0.007 0.000 0.308 478 A C -0.635 176.952 177.584 0.005 0.000 1.092 478 A CA -0.452 51.596 52.037 0.018 0.000 0.751 478 A CB 1.287 20.320 19.000 0.054 0.000 1.203 478 A HN 1.211 nan 8.150 nan 0.000 0.452 479 A N 1.702 124.446 122.820 -0.127 0.000 2.414 479 A HA 0.809 5.125 4.320 -0.007 0.000 0.306 479 A C -0.217 177.153 177.584 -0.356 0.000 1.054 479 A CA -0.476 51.364 52.037 -0.330 0.000 0.724 479 A CB 1.187 19.688 19.000 -0.831 0.000 1.267 479 A HN 0.739 nan 8.150 nan 0.000 0.418 480 T N 2.198 116.563 114.554 -0.315 0.000 2.744 480 T HA 0.468 4.814 4.350 -0.007 0.000 0.291 480 T C -0.837 173.658 174.700 -0.343 0.000 0.957 480 T CA 0.332 62.313 62.100 -0.197 0.000 1.002 480 T CB -0.272 68.536 68.868 -0.100 0.000 0.919 480 T HN 0.319 nan 8.240 nan 0.000 0.468 481 F N 3.198 123.109 119.950 -0.064 0.000 2.368 481 F HA 0.602 5.124 4.527 -0.007 0.000 0.362 481 F C 1.185 176.936 175.800 -0.082 0.000 1.137 481 F CA 0.070 58.023 58.000 -0.079 0.000 1.161 481 F CB 0.577 39.557 39.000 -0.033 0.000 1.265 481 F HN 0.831 nan 8.300 nan 0.000 0.530 482 G N 3.593 112.367 108.800 -0.043 0.000 2.321 482 G HA2 0.210 4.166 3.960 -0.007 0.000 0.296 482 G HA3 0.210 4.166 3.960 -0.007 0.000 0.296 482 G C -2.631 172.123 174.900 -0.243 0.000 1.287 482 G CA -0.779 44.264 45.100 -0.095 0.000 0.846 482 G HN 0.134 nan 8.290 nan 0.000 0.508 483 P HA 0.140 nan 4.420 nan 0.000 0.236 483 P C -0.214 176.927 177.300 -0.266 0.000 1.177 483 P CA 0.547 63.424 63.100 -0.370 0.000 0.773 483 P CB 0.075 31.457 31.700 -0.530 0.000 0.878 484 Y N 0.704 121.020 120.300 0.028 0.000 2.352 484 Y HA 0.316 4.862 4.550 -0.007 0.000 0.326 484 Y C 1.476 177.467 175.900 0.152 0.000 1.166 484 Y CA -1.070 57.087 58.100 0.095 0.000 1.182 484 Y CB 0.980 39.532 38.460 0.153 0.000 1.216 484 Y HN -0.139 nan 8.280 nan 0.000 0.474 485 S N 0.930 116.824 115.700 0.323 0.000 2.654 485 S HA 0.944 5.410 4.470 -0.007 0.000 0.283 485 S C 0.091 174.865 174.600 0.290 0.000 1.180 485 S CA -0.015 58.346 58.200 0.270 0.000 1.021 485 S CB 1.721 65.016 63.200 0.159 0.000 1.018 485 S HN 1.234 nan 8.310 nan 0.000 0.532 486 G N 0.540 109.493 108.800 0.256 0.000 2.350 486 G HA2 0.339 4.295 3.960 -0.007 0.000 0.282 486 G HA3 0.339 4.295 3.960 -0.007 0.000 0.282 486 G C -1.605 173.296 174.900 0.001 0.000 1.314 486 G CA -1.094 44.042 45.100 0.061 0.000 0.915 486 G HN 0.834 nan 8.290 nan 0.000 0.499 487 R N 0.105 120.442 120.500 -0.271 0.000 2.207 487 R HA 0.743 5.079 4.340 -0.007 0.000 0.334 487 R C -1.118 174.935 176.300 -0.411 0.000 1.013 487 R CA -0.464 55.487 56.100 -0.249 0.000 0.858 487 R CB -0.297 29.790 30.300 -0.355 0.000 1.094 487 R HN 0.520 nan 8.270 nan 0.000 0.457 488 Y N 1.744 122.135 120.300 0.152 0.000 2.968 488 Y HA 0.701 5.247 4.550 -0.007 0.000 0.316 488 Y C -0.309 175.725 175.900 0.223 0.000 1.359 488 Y CA -0.853 57.373 58.100 0.210 0.000 1.107 488 Y CB 1.424 40.018 38.460 0.224 0.000 1.374 488 Y HN 0.174 nan 8.280 nan 0.000 0.621 489 V N 0.202 120.238 119.914 0.203 0.000 3.049 489 V HA 0.405 4.521 4.120 -0.007 0.000 0.309 489 V C -1.569 174.681 176.094 0.260 0.000 1.148 489 V CA -0.993 61.368 62.300 0.101 0.000 0.990 489 V CB 2.445 34.073 31.823 -0.325 0.000 1.039 489 V HN 0.797 nan 8.190 nan 0.000 0.430 490 W N 3.425 124.859 121.300 0.224 0.000 3.032 490 W HA 0.904 5.560 4.660 -0.007 0.000 0.335 490 W C -1.371 175.361 176.519 0.355 0.000 1.154 490 W CA -0.788 56.706 57.345 0.250 0.000 1.204 490 W CB 1.349 31.009 29.460 0.335 0.000 1.416 490 W HN 0.938 nan 8.180 nan 0.000 0.521 491 H N -0.091 119.084 119.070 0.176 0.000 2.950 491 H HA 0.380 4.932 4.556 -0.007 0.000 0.307 491 H C -1.472 173.975 175.328 0.197 0.000 1.403 491 H CA -0.990 55.045 56.048 -0.022 0.000 1.145 491 H CB 0.845 30.611 29.762 0.006 0.000 1.844 491 H HN 0.704 nan 8.280 nan 0.000 0.515 492 C N 1.844 121.290 119.300 0.243 0.000 2.637 492 C HA 0.118 4.574 4.460 -0.007 0.000 0.418 492 C C 1.212 176.479 174.990 0.462 0.000 1.319 492 C CA -0.005 59.216 59.018 0.338 0.000 1.949 492 C CB -0.776 27.171 27.740 0.345 0.000 2.639 492 C HN 0.987 nan 8.230 nan 0.000 0.594 493 H N 3.349 122.630 119.070 0.352 0.000 2.517 493 H HA 0.271 4.823 4.556 -0.007 0.000 0.282 493 H C 0.857 176.317 175.328 0.219 0.000 1.023 493 H CA 0.724 56.986 56.048 0.357 0.000 1.169 493 H CB 0.061 30.027 29.762 0.340 0.000 1.454 493 H HN 0.826 nan 8.280 nan 0.000 0.556 494 A N 1.597 124.574 122.820 0.262 0.000 2.395 494 A HA 0.156 4.472 4.320 -0.007 0.000 0.286 494 A C 1.333 178.946 177.584 0.047 0.000 1.193 494 A CA -0.348 51.729 52.037 0.065 0.000 0.852 494 A CB -0.140 18.727 19.000 -0.222 0.000 1.118 494 A HN 0.472 nan 8.150 nan 0.000 0.524 495 L N 1.559 122.810 121.223 0.047 0.000 2.131 495 L HA -0.167 4.169 4.340 -0.007 0.000 0.210 495 L C 2.111 178.978 176.870 -0.004 0.000 1.092 495 L CA 1.300 56.132 54.840 -0.013 0.000 0.759 495 L CB -0.387 41.651 42.059 -0.036 0.000 0.903 495 L HN 0.676 nan 8.230 nan 0.000 0.435 496 E N -0.637 119.580 120.200 0.028 0.000 2.153 496 E HA -0.176 4.170 4.350 -0.007 0.000 0.194 496 E C 1.991 178.719 176.600 0.212 0.000 0.988 496 E CA 1.109 57.562 56.400 0.090 0.000 0.811 496 E CB -0.175 29.587 29.700 0.102 0.000 0.746 496 E HN 0.579 nan 8.360 nan 0.000 0.466 497 H N -0.670 118.455 119.070 0.092 0.000 2.343 497 H HA 0.015 4.567 4.556 -0.007 0.000 0.303 497 H C 2.050 177.404 175.328 0.043 0.000 1.068 497 H CA 0.822 56.927 56.048 0.095 0.000 1.359 497 H CB 0.184 30.039 29.762 0.156 0.000 1.402 497 H HN 0.167 nan 8.280 nan 0.000 0.515 498 E N 1.008 121.300 120.200 0.154 0.000 2.097 498 E HA -0.229 4.117 4.350 -0.007 0.000 0.196 498 E C 1.155 177.704 176.600 -0.084 0.000 1.000 498 E CA 1.671 58.067 56.400 -0.006 0.000 0.804 498 E CB 0.084 29.715 29.700 -0.115 0.000 0.740 498 E HN 0.393 nan 8.360 nan 0.000 0.454 499 D N -1.292 119.077 120.400 -0.051 0.000 2.317 499 D HA -0.072 4.564 4.640 -0.007 0.000 0.211 499 D C -0.427 175.928 176.300 0.092 0.000 0.966 499 D CA 0.741 54.699 54.000 -0.069 0.000 0.876 499 D CB 0.308 41.045 40.800 -0.106 0.000 0.927 499 D HN 0.187 nan 8.370 nan 0.000 0.519 500 Y N 0.488 120.762 120.300 -0.043 0.000 2.477 500 Y HA 0.217 4.763 4.550 -0.007 0.000 0.332 500 Y C -1.350 174.549 175.900 -0.003 0.000 1.151 500 Y CA -1.140 56.950 58.100 -0.016 0.000 1.349 500 Y CB 0.607 39.062 38.460 -0.009 0.000 1.108 500 Y HN -0.321 nan 8.280 nan 0.000 0.567 501 D N 3.819 124.137 120.400 -0.137 0.000 2.997 501 D HA 0.167 4.803 4.640 -0.007 0.000 0.362 501 D C -0.454 175.811 176.300 -0.059 0.000 1.298 501 D CA 0.028 54.000 54.000 -0.047 0.000 0.756 501 D CB 0.154 40.915 40.800 -0.065 0.000 1.216 501 D HN 0.509 nan 8.370 nan 0.000 0.496 502 M N 1.805 121.374 119.600 -0.052 0.000 3.652 502 M HA 0.340 4.816 4.480 -0.007 0.000 0.208 502 M C -0.848 175.396 176.300 -0.092 0.000 1.307 502 M CA 0.123 55.373 55.300 -0.083 0.000 1.524 502 M CB -0.239 32.339 32.600 -0.037 0.000 1.067 502 M HN 0.242 nan 8.290 nan 0.000 0.590 503 M N 1.113 120.656 119.600 -0.095 0.000 2.371 503 M HA 0.519 4.995 4.480 -0.007 0.000 0.287 503 M C -1.801 174.568 176.300 0.115 0.000 1.149 503 M CA -0.609 54.652 55.300 -0.065 0.000 0.929 503 M CB 1.745 34.239 32.600 -0.177 0.000 1.683 503 M HN 0.162 nan 8.290 nan 0.000 0.470 504 R N 3.938 124.447 120.500 0.015 0.000 2.725 504 R HA 0.663 4.999 4.340 -0.007 0.000 0.277 504 R C -2.907 173.545 176.300 0.255 0.000 0.987 504 R CA -1.677 54.483 56.100 0.100 0.000 0.901 504 R CB 2.194 32.435 30.300 -0.098 0.000 1.207 504 R HN 0.452 nan 8.270 nan 0.000 0.463 505 P HA 0.158 nan 4.420 nan 0.000 0.272 505 P C -0.653 176.827 177.300 0.301 0.000 1.223 505 P CA -0.192 62.978 63.100 0.116 0.000 0.784 505 P CB 0.938 32.538 31.700 -0.166 0.000 0.923 506 M N 2.112 121.921 119.600 0.349 0.000 2.090 506 M HA 0.257 4.733 4.480 -0.007 0.000 0.277 506 M C -1.429 175.039 176.300 0.281 0.000 0.935 506 M CA -0.465 55.052 55.300 0.362 0.000 0.966 506 M CB 1.128 34.030 32.600 0.503 0.000 1.635 506 M HN 0.097 nan 8.290 nan 0.000 0.446 507 D N 5.765 126.266 120.400 0.168 0.000 2.317 507 D HA 0.400 5.036 4.640 -0.007 0.000 0.234 507 D C -0.541 175.831 176.300 0.120 0.000 1.112 507 D CA 0.072 54.153 54.000 0.134 0.000 0.840 507 D CB 1.396 42.235 40.800 0.065 0.000 1.078 507 D HN 0.630 nan 8.370 nan 0.000 0.486 508 I N 2.679 123.369 120.570 0.199 0.000 2.301 508 I HA 0.080 4.246 4.170 -0.007 0.000 0.292 508 I C 1.064 177.255 176.117 0.123 0.000 1.046 508 I CA -0.343 61.050 61.300 0.154 0.000 1.282 508 I CB 0.900 39.045 38.000 0.242 0.000 1.409 508 I HN 0.210 nan 8.210 nan 0.000 0.484 509 T N 0.777 115.371 114.554 0.066 0.000 2.928 509 T HA 0.295 4.641 4.350 -0.007 0.000 0.284 509 T C -0.284 174.450 174.700 0.055 0.000 1.008 509 T CA -0.810 61.322 62.100 0.052 0.000 1.057 509 T CB 2.048 70.931 68.868 0.025 0.000 1.018 509 T HN 0.380 nan 8.240 nan 0.000 0.493 510 D N 2.858 123.288 120.400 0.049 0.000 2.483 510 D HA 0.388 5.024 4.640 -0.007 0.000 0.281 510 D C -2.181 174.138 176.300 0.032 0.000 1.174 510 D CA -1.531 52.497 54.000 0.046 0.000 0.938 510 D CB 0.175 41.007 40.800 0.053 0.000 1.002 510 D HN 0.440 nan 8.370 nan 0.000 0.501 511 P HA 0.535 nan 4.420 nan 0.000 0.279 511 P C -0.300 177.011 177.300 0.018 0.000 1.239 511 P CA 0.181 63.292 63.100 0.019 0.000 0.789 511 P CB 0.803 32.512 31.700 0.015 0.000 0.933 512 H N 0.000 119.079 119.070 0.015 0.000 2.539 512 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 512 H CA 0.000 nan 56.048 nan 0.000 1.023 512 H CB 0.000 nan 29.762 nan 0.000 1.292 512 H HN 0.000 nan 8.280 nan 0.000 0.496