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 3mgo_1_G DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.738 3.960 -0.370 0.000 0.244 1 G C 0.000 174.866 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N 0.773 116.360 115.700 -0.189 0.000 2.580 2 S HA 0.631 4.879 4.470 -0.370 0.000 0.274 2 S C -0.536 173.788 174.600 -0.460 0.000 1.329 2 S CA -0.280 57.814 58.200 -0.176 0.000 1.036 2 S CB 0.127 63.261 63.200 -0.110 0.000 0.919 2 S HN 0.466 nan 8.310 nan 0.000 0.515 3 H N 0.561 119.614 119.070 -0.027 0.000 2.985 3 H HA 0.597 4.929 4.556 -0.373 0.000 0.360 3 H C -0.786 174.516 175.328 -0.044 0.000 1.221 3 H CA -0.641 55.368 56.048 -0.065 0.000 1.121 3 H CB 1.805 31.458 29.762 -0.182 0.000 1.854 3 H HN 0.723 nan 8.280 nan 0.000 0.551 4 S N 0.849 116.622 115.700 0.123 0.000 2.550 4 S HA 0.599 4.847 4.470 -0.370 0.000 0.270 4 S C -0.898 173.779 174.600 0.128 0.000 1.145 4 S CA -0.958 57.305 58.200 0.105 0.000 0.852 4 S CB 2.751 65.999 63.200 0.080 0.000 1.119 4 S HN 0.611 nan 8.310 nan 0.000 0.465 5 M N 2.115 121.806 119.600 0.150 0.000 2.395 5 M HA 0.671 4.929 4.480 -0.370 0.000 0.307 5 M C -1.642 174.735 176.300 0.129 0.000 1.091 5 M CA -0.366 55.040 55.300 0.177 0.000 0.919 5 M CB 1.641 34.391 32.600 0.250 0.000 1.662 5 M HN 0.814 nan 8.290 nan 0.000 0.440 6 R N 3.300 123.805 120.500 0.008 0.000 2.698 6 R HA 0.454 4.572 4.340 -0.370 0.000 0.275 6 R C -2.147 173.834 176.300 -0.531 0.000 1.001 6 R CA -0.613 55.339 56.100 -0.246 0.000 0.896 6 R CB 2.005 32.049 30.300 -0.427 0.000 1.218 6 R HN 0.739 nan 8.270 nan 0.000 0.462 7 Y N 1.247 121.183 120.300 -0.607 0.000 2.364 7 Y HA 0.475 4.810 4.550 -0.359 0.000 0.340 7 Y C -0.374 174.893 175.900 -1.056 0.000 0.975 7 Y CA -0.572 57.062 58.100 -0.777 0.000 1.089 7 Y CB 1.544 39.514 38.460 -0.818 0.000 1.192 7 Y HN 0.367 nan 8.280 nan 0.000 0.454 8 F N 3.929 123.576 119.950 -0.506 0.000 2.449 8 F HA 0.544 4.971 4.527 -0.168 0.000 0.342 8 F C -1.027 174.416 175.800 -0.595 0.000 1.127 8 F CA -1.023 56.751 58.000 -0.378 0.000 0.975 8 F CB 0.843 39.727 39.000 -0.192 0.000 1.146 8 F HN 0.226 nan 8.300 nan 0.000 0.444 9 F N 1.001 121.005 119.950 0.089 0.000 2.467 9 F HA 0.604 4.921 4.527 -0.350 0.000 0.336 9 F C 0.007 175.800 175.800 -0.012 0.000 1.123 9 F CA -0.818 57.150 58.000 -0.055 0.000 0.964 9 F CB 2.183 41.187 39.000 0.007 0.000 1.136 9 F HN 0.230 nan 8.300 nan 0.000 0.447 10 T N 1.499 116.058 114.554 0.008 0.000 2.840 10 T HA 0.423 4.551 4.350 -0.370 0.000 0.287 10 T C -0.846 173.917 174.700 0.106 0.000 0.991 10 T CA -0.784 61.364 62.100 0.080 0.000 0.964 10 T CB 1.568 70.450 68.868 0.022 0.000 0.954 10 T HN 0.501 nan 8.240 nan 0.000 0.438 11 S N 2.678 118.543 115.700 0.274 0.000 2.552 11 S HA 0.675 4.923 4.470 -0.370 0.000 0.314 11 S C -0.833 173.916 174.600 0.248 0.000 1.099 11 S CA -0.534 57.870 58.200 0.339 0.000 1.070 11 S CB 0.531 64.035 63.200 0.508 0.000 0.998 11 S HN 0.485 nan 8.310 nan 0.000 0.474 12 V N 5.200 125.229 119.914 0.192 0.000 2.407 12 V HA 0.460 4.358 4.120 -0.370 0.000 0.291 12 V C 0.229 176.404 176.094 0.135 0.000 1.018 12 V CA -0.888 61.496 62.300 0.140 0.000 0.842 12 V CB 1.508 33.381 31.823 0.085 0.000 0.996 12 V HN 0.988 nan 8.190 nan 0.000 0.426 13 S N 5.317 121.104 115.700 0.144 0.000 2.564 13 S HA 0.466 4.714 4.470 -0.370 0.000 0.278 13 S C 0.057 174.711 174.600 0.091 0.000 1.333 13 S CA -0.640 57.638 58.200 0.130 0.000 1.048 13 S CB 0.455 63.752 63.200 0.161 0.000 0.900 13 S HN 0.763 nan 8.310 nan 0.000 0.505 14 R N 1.581 122.127 120.500 0.077 0.000 2.564 14 R HA 0.327 4.445 4.340 -0.370 0.000 0.282 14 R C -3.125 173.205 176.300 0.050 0.000 1.573 14 R CA -1.856 54.276 56.100 0.053 0.000 1.588 14 R CB 0.263 30.591 30.300 0.045 0.000 1.154 14 R HN 0.401 nan 8.270 nan 0.000 0.606 15 P HA -0.052 nan 4.420 nan 0.000 0.258 15 P C 0.962 178.283 177.300 0.035 0.000 1.187 15 P CA 1.301 64.431 63.100 0.049 0.000 0.767 15 P CB 0.692 32.425 31.700 0.056 0.000 0.770 16 G N 3.816 112.634 108.800 0.031 0.000 2.225 16 G HA2 -0.317 3.421 3.960 -0.370 0.000 0.254 16 G HA3 -0.317 3.421 3.960 -0.370 0.000 0.254 16 G C 0.899 175.812 174.900 0.022 0.000 0.988 16 G CA -0.220 44.894 45.100 0.024 0.000 0.625 16 G HN 0.560 nan 8.290 nan 0.000 0.527 17 R N 0.574 121.089 120.500 0.025 0.000 2.468 17 R HA 0.480 4.598 4.340 -0.370 0.000 0.280 17 R C 1.335 177.650 176.300 0.026 0.000 0.963 17 R CA 0.645 56.758 56.100 0.022 0.000 1.083 17 R CB 0.550 30.862 30.300 0.021 0.000 1.200 17 R HN 1.430 nan 8.270 nan 0.000 0.541 18 G N 1.329 110.147 108.800 0.030 0.000 2.416 18 G HA2 -0.200 3.537 3.960 -0.370 0.000 0.203 18 G HA3 -0.200 3.537 3.960 -0.370 0.000 0.203 18 G C -0.973 173.952 174.900 0.043 0.000 1.227 18 G CA -0.896 44.223 45.100 0.032 0.000 1.041 18 G HN 0.101 nan 8.290 nan 0.000 0.546 19 E N 2.119 122.348 120.200 0.047 0.000 2.398 19 E HA 0.311 4.439 4.350 -0.370 0.000 0.263 19 E C -1.823 174.825 176.600 0.079 0.000 1.046 19 E CA -0.886 55.550 56.400 0.061 0.000 0.908 19 E CB 0.608 30.345 29.700 0.062 0.000 0.963 19 E HN 0.390 nan 8.360 nan 0.000 0.431 20 P HA 0.042 nan 4.420 nan 0.000 0.269 20 P C -0.115 177.278 177.300 0.156 0.000 1.209 20 P CA -0.153 63.023 63.100 0.127 0.000 0.776 20 P CB 0.524 32.316 31.700 0.153 0.000 0.876 21 R N 2.591 123.179 120.500 0.147 0.000 2.389 21 R HA 0.347 4.465 4.340 -0.370 0.000 0.295 21 R C -1.250 175.197 176.300 0.245 0.000 1.075 21 R CA -0.041 56.151 56.100 0.153 0.000 1.005 21 R CB -0.623 29.730 30.300 0.088 0.000 0.987 21 R HN 0.420 nan 8.270 nan 0.000 0.452 22 F N 6.100 126.115 119.950 0.108 0.000 2.507 22 F HA 0.557 4.871 4.527 -0.356 0.000 0.328 22 F C -1.245 174.652 175.800 0.161 0.000 1.136 22 F CA -0.959 57.129 58.000 0.147 0.000 0.930 22 F CB 1.027 40.140 39.000 0.188 0.000 1.166 22 F HN 0.415 nan 8.300 nan 0.000 0.436 23 I N 5.800 126.040 120.570 -0.549 0.000 2.466 23 I HA 0.672 4.620 4.170 -0.370 0.000 0.289 23 I C -0.783 174.981 176.117 -0.589 0.000 1.026 23 I CA -0.920 60.130 61.300 -0.417 0.000 1.078 23 I CB 1.892 39.776 38.000 -0.193 0.000 1.249 23 I HN 0.752 nan 8.210 nan 0.000 0.429 24 A N 6.375 128.976 122.820 -0.365 0.000 2.355 24 A HA 0.901 4.998 4.320 -0.370 0.000 0.317 24 A C -0.762 176.708 177.584 -0.191 0.000 1.094 24 A CA -0.564 51.286 52.037 -0.312 0.000 0.764 24 A CB 1.680 20.656 19.000 -0.041 0.000 1.230 24 A HN 0.605 nan 8.150 nan 0.000 0.448 25 V N -0.489 119.281 119.914 -0.239 0.000 2.925 25 V HA 0.983 4.881 4.120 -0.370 0.000 0.311 25 V C -0.004 175.967 176.094 -0.205 0.000 1.104 25 V CA -0.134 62.070 62.300 -0.160 0.000 0.954 25 V CB 1.519 33.326 31.823 -0.027 0.000 1.022 25 V HN 1.500 nan 8.190 nan 0.000 0.427 26 G N 1.847 110.367 108.800 -0.465 0.000 2.513 26 G HA2 0.701 4.439 3.960 -0.370 0.000 0.317 26 G HA3 0.701 4.439 3.960 -0.370 0.000 0.317 26 G C -1.968 172.650 174.900 -0.471 0.000 1.277 26 G CA -0.639 43.972 45.100 -0.815 0.000 0.955 26 G HN 0.678 nan 8.290 nan 0.000 0.484 27 Y N 0.491 120.758 120.300 -0.055 0.000 2.485 27 Y HA 0.526 4.968 4.550 -0.179 0.000 0.345 27 Y C -0.080 176.024 175.900 0.339 0.000 0.998 27 Y CA -0.760 57.499 58.100 0.265 0.000 1.059 27 Y CB 2.932 41.539 38.460 0.245 0.000 1.234 27 Y HN 0.347 nan 8.280 nan 0.000 0.461 28 V N 4.481 124.677 119.914 0.469 0.000 2.350 28 V HA 0.281 4.178 4.120 -0.370 0.000 0.285 28 V C -0.304 175.979 176.094 0.316 0.000 1.014 28 V CA -0.703 61.754 62.300 0.262 0.000 0.831 28 V CB 0.618 32.478 31.823 0.062 0.000 1.000 28 V HN 0.980 nan 8.190 nan 0.000 0.433 29 D N 3.461 124.018 120.400 0.262 0.000 3.845 29 D HA -0.230 4.188 4.640 -0.370 0.000 0.144 29 D C 0.544 177.024 176.300 0.301 0.000 0.889 29 D CA 1.808 55.946 54.000 0.230 0.000 1.096 29 D CB -0.356 40.591 40.800 0.245 0.000 0.515 29 D HN 0.676 nan 8.370 nan 0.000 0.525 30 D N 0.692 121.305 120.400 0.355 0.000 2.427 30 D HA 0.187 4.605 4.640 -0.370 0.000 0.224 30 D C -0.345 176.393 176.300 0.729 0.000 1.157 30 D CA 0.426 54.707 54.000 0.468 0.000 0.828 30 D CB 0.230 41.189 40.800 0.265 0.000 0.974 30 D HN 0.057 nan 8.370 nan 0.000 0.498 31 T N 0.762 115.701 114.554 0.641 0.000 2.815 31 T HA 0.179 4.307 4.350 -0.370 0.000 0.289 31 T C -0.080 174.769 174.700 0.247 0.000 1.000 31 T CA -0.614 61.759 62.100 0.456 0.000 0.958 31 T CB 2.538 71.659 68.868 0.422 0.000 0.944 31 T HN -0.043 nan 8.240 nan 0.000 0.442 32 Q N 2.468 122.150 119.800 -0.196 0.000 2.352 32 Q HA 0.318 4.436 4.340 -0.370 0.000 0.260 32 Q C -0.266 175.638 176.000 -0.160 0.000 0.976 32 Q CA -0.136 55.285 55.803 -0.638 0.000 0.881 32 Q CB 0.364 28.559 28.738 -0.905 0.000 1.235 32 Q HN 0.816 nan 8.270 nan 0.000 0.419 33 F N 1.820 121.552 119.950 -0.365 0.000 2.876 33 F HA 0.312 4.612 4.527 -0.379 0.000 0.344 33 F C -0.596 175.044 175.800 -0.268 0.000 1.029 33 F CA -0.348 57.405 58.000 -0.412 0.000 1.154 33 F CB 0.252 38.873 39.000 -0.632 0.000 1.040 33 F HN 0.205 nan 8.300 nan 0.000 0.576 34 V N 0.405 119.841 119.914 -0.796 0.000 3.188 34 V HA 0.958 4.856 4.120 -0.370 0.000 0.305 34 V C -1.185 174.725 176.094 -0.307 0.000 1.232 34 V CA -1.138 60.909 62.300 -0.422 0.000 1.043 34 V CB 2.005 33.600 31.823 -0.379 0.000 1.068 34 V HN 0.616 nan 8.190 nan 0.000 0.439 35 R N 1.154 121.590 120.500 -0.107 0.000 2.664 35 R HA 0.791 4.909 4.340 -0.370 0.000 0.266 35 R C -2.065 174.287 176.300 0.088 0.000 1.046 35 R CA -0.551 55.514 56.100 -0.059 0.000 0.885 35 R CB 1.111 31.343 30.300 -0.115 0.000 1.254 35 R HN 1.142 nan 8.270 nan 0.000 0.465 36 F N 1.400 121.316 119.950 -0.057 0.000 2.561 36 F HA 0.556 4.858 4.527 -0.375 0.000 0.313 36 F C -1.477 174.317 175.800 -0.010 0.000 1.126 36 F CA -0.654 57.352 58.000 0.009 0.000 0.918 36 F CB 2.312 41.378 39.000 0.109 0.000 1.199 36 F HN 0.706 nan 8.300 nan 0.000 0.444 37 D N 2.985 122.979 120.400 -0.676 0.000 2.471 37 D HA 0.175 4.593 4.640 -0.370 0.000 0.245 37 D C 0.671 176.617 176.300 -0.589 0.000 1.116 37 D CA -0.053 53.684 54.000 -0.439 0.000 0.853 37 D CB 2.006 42.647 40.800 -0.265 0.000 1.123 37 D HN 0.561 nan 8.370 nan 0.000 0.540 38 S N 2.467 118.040 115.700 -0.211 0.000 2.465 38 S HA -0.163 4.085 4.470 -0.370 0.000 0.241 38 S C 0.864 175.430 174.600 -0.058 0.000 1.000 38 S CA 0.880 59.072 58.200 -0.012 0.000 0.964 38 S CB 0.138 63.509 63.200 0.286 0.000 0.763 38 S HN 0.376 nan 8.310 nan 0.000 0.512 39 D N 1.592 121.937 120.400 -0.092 0.000 2.366 39 D HA 0.441 4.859 4.640 -0.370 0.000 0.205 39 D C 0.962 177.205 176.300 -0.095 0.000 1.022 39 D CA 0.563 54.525 54.000 -0.063 0.000 0.868 39 D CB 0.015 40.792 40.800 -0.039 0.000 0.953 39 D HN 0.571 nan 8.370 nan 0.000 0.514 40 A N 0.522 123.246 122.820 -0.160 0.000 2.429 40 A HA 0.464 4.562 4.320 -0.370 0.000 0.242 40 A C 1.544 179.055 177.584 -0.122 0.000 1.088 40 A CA 0.472 52.419 52.037 -0.151 0.000 0.784 40 A CB 0.431 19.308 19.000 -0.205 0.000 1.038 40 A HN 0.143 nan 8.150 nan 0.000 0.501 41 A N 0.445 123.210 122.820 -0.091 0.000 1.930 41 A HA 0.022 4.120 4.320 -0.370 0.000 0.215 41 A C 2.407 179.959 177.584 -0.053 0.000 1.176 41 A CA 1.966 53.966 52.037 -0.061 0.000 0.632 41 A CB -1.120 17.851 19.000 -0.049 0.000 0.819 41 A HN 1.648 nan 8.150 nan 0.000 0.445 42 S N -1.530 114.128 115.700 -0.070 0.000 2.382 42 S HA -0.194 4.054 4.470 -0.370 0.000 0.228 42 S C 0.881 175.480 174.600 -0.002 0.000 1.027 42 S CA 1.257 59.430 58.200 -0.044 0.000 0.991 42 S CB -0.352 62.810 63.200 -0.064 0.000 0.823 42 S HN 0.538 nan 8.310 nan 0.000 0.469 43 Q N 0.402 120.183 119.800 -0.031 0.000 2.475 43 Q HA -0.127 3.990 4.340 -0.370 0.000 0.280 43 Q C -0.474 175.733 176.000 0.344 0.000 1.234 43 Q CA 0.933 56.800 55.803 0.108 0.000 0.873 43 Q CB -1.513 27.307 28.738 0.137 0.000 1.256 43 Q HN 0.731 nan 8.270 nan 0.000 0.475 44 R N -0.479 120.181 120.500 0.267 0.000 2.808 44 R HA 0.543 4.661 4.340 -0.370 0.000 0.272 44 R C -0.066 176.484 176.300 0.417 0.000 0.995 44 R CA -1.300 54.990 56.100 0.318 0.000 0.917 44 R CB 1.054 31.424 30.300 0.116 0.000 1.217 44 R HN 0.111 nan 8.270 nan 0.000 0.471 45 M N 2.172 122.010 119.600 0.396 0.000 2.246 45 M HA 0.080 4.337 4.480 -0.370 0.000 0.350 45 M C -0.678 175.737 176.300 0.192 0.000 1.406 45 M CA 1.064 56.592 55.300 0.380 0.000 1.089 45 M CB 0.286 33.123 32.600 0.396 0.000 1.782 45 M HN 0.335 nan 8.290 nan 0.000 0.457 46 E N 6.834 127.074 120.200 0.067 0.000 2.207 46 E HA 0.530 4.657 4.350 -0.370 0.000 0.270 46 E C -2.521 174.003 176.600 -0.127 0.000 0.927 46 E CA -2.144 54.139 56.400 -0.195 0.000 0.799 46 E CB 1.073 30.675 29.700 -0.164 0.000 1.172 46 E HN 0.464 nan 8.360 nan 0.000 0.404 47 P HA 0.174 nan 4.420 nan 0.000 0.278 47 P C -0.210 177.020 177.300 -0.115 0.000 1.238 47 P CA -0.369 62.716 63.100 -0.025 0.000 0.794 47 P CB 1.022 32.686 31.700 -0.059 0.000 0.955 48 R N 0.264 120.681 120.500 -0.138 0.000 2.549 48 R HA 0.494 4.611 4.340 -0.370 0.000 0.361 48 R C 0.032 176.222 176.300 -0.185 0.000 0.969 48 R CA -0.209 55.792 56.100 -0.164 0.000 1.158 48 R CB 0.771 30.958 30.300 -0.188 0.000 1.456 48 R HN 0.556 nan 8.270 nan 0.000 0.540 49 A N 1.386 124.043 122.820 -0.272 0.000 2.454 49 A HA 0.636 4.734 4.320 -0.370 0.000 0.302 49 A C -2.149 175.194 177.584 -0.401 0.000 1.079 49 A CA -1.262 50.542 52.037 -0.388 0.000 0.731 49 A CB 1.946 20.505 19.000 -0.735 0.000 1.299 49 A HN -0.191 nan 8.150 nan 0.000 0.413 50 P HA -0.073 nan 4.420 nan 0.000 0.222 50 P C 1.125 178.410 177.300 -0.024 0.000 1.153 50 P CA 1.098 64.152 63.100 -0.076 0.000 0.798 50 P CB -0.073 31.649 31.700 0.038 0.000 0.796 51 W N -0.816 120.512 121.300 0.046 0.000 2.905 51 W HA 0.181 4.612 4.660 -0.382 0.000 0.251 51 W C 1.185 177.740 176.519 0.061 0.000 1.305 51 W CA -0.201 57.169 57.345 0.042 0.000 1.465 51 W CB -1.198 28.272 29.460 0.017 0.000 1.122 51 W HN -0.148 nan 8.180 nan 0.000 0.659 52 I N 1.749 122.141 120.570 -0.298 0.000 3.427 52 I HA -0.014 3.934 4.170 -0.370 0.000 0.288 52 I C 2.054 178.253 176.117 0.137 0.000 1.249 52 I CA 0.926 62.136 61.300 -0.151 0.000 1.421 52 I CB -0.236 37.559 38.000 -0.342 0.000 1.086 52 I HN -0.157 nan 8.210 nan 0.000 0.448 53 E N 0.290 120.569 120.200 0.132 0.000 2.333 53 E HA -0.276 3.852 4.350 -0.370 0.000 0.198 53 E C 1.821 178.563 176.600 0.237 0.000 1.007 53 E CA 1.128 57.660 56.400 0.220 0.000 0.845 53 E CB -0.167 29.575 29.700 0.070 0.000 0.766 53 E HN 0.714 nan 8.360 nan 0.000 0.507 54 Q N 0.983 120.886 119.800 0.172 0.000 2.378 54 Q HA -0.023 4.095 4.340 -0.370 0.000 0.205 54 Q C 0.298 176.385 176.000 0.145 0.000 0.954 54 Q CA 0.460 56.351 55.803 0.147 0.000 0.901 54 Q CB 0.063 28.876 28.738 0.125 0.000 0.981 54 Q HN 0.036 nan 8.270 nan 0.000 0.483 55 E N 1.853 122.117 120.200 0.106 0.000 2.442 55 E HA 0.092 4.220 4.350 -0.370 0.000 0.262 55 E C 0.261 176.973 176.600 0.186 0.000 1.004 55 E CA 0.704 57.084 56.400 -0.033 0.000 0.928 55 E CB 0.705 30.020 29.700 -0.641 0.000 0.937 55 E HN 0.398 nan 8.360 nan 0.000 0.446 56 G N 2.953 111.857 108.800 0.174 0.000 2.588 56 G HA2 0.155 3.893 3.960 -0.370 0.000 0.278 56 G HA3 0.155 3.893 3.960 -0.370 0.000 0.278 56 G C -1.599 173.519 174.900 0.364 0.000 1.307 56 G CA -0.880 44.371 45.100 0.251 0.000 1.016 56 G HN 0.294 nan 8.290 nan 0.000 0.503 57 P HA -0.093 nan 4.420 nan 0.000 0.216 57 P C 1.677 179.139 177.300 0.269 0.000 1.150 57 P CA 0.846 64.133 63.100 0.311 0.000 0.837 57 P CB 0.267 32.083 31.700 0.194 0.000 0.786 58 E N -0.947 119.376 120.200 0.206 0.000 2.058 58 E HA -0.220 3.908 4.350 -0.370 0.000 0.194 58 E C 2.004 178.688 176.600 0.141 0.000 0.997 58 E CA 1.344 57.838 56.400 0.156 0.000 0.801 58 E CB -0.956 28.829 29.700 0.142 0.000 0.746 58 E HN 0.264 nan 8.360 nan 0.000 0.450 59 Y N -0.583 119.726 120.300 0.014 0.000 2.128 59 Y HA -0.259 4.066 4.550 -0.374 0.000 0.284 59 Y C 2.157 177.951 175.900 -0.176 0.000 1.154 59 Y CA 2.414 60.430 58.100 -0.139 0.000 1.149 59 Y CB -0.699 37.598 38.460 -0.272 0.000 0.976 59 Y HN 0.060 nan 8.280 nan 0.000 0.505 60 W N 0.600 122.037 121.300 0.228 0.000 2.418 60 W HA -0.119 4.315 4.660 -0.376 0.000 0.292 60 W C 2.096 178.620 176.519 0.008 0.000 1.213 60 W CA 0.870 58.285 57.345 0.116 0.000 1.283 60 W CB -0.316 29.248 29.460 0.174 0.000 1.119 60 W HN 0.062 nan 8.180 nan 0.000 0.542 61 D N -0.393 120.145 120.400 0.230 0.000 2.097 61 D HA -0.135 4.283 4.640 -0.370 0.000 0.195 61 D C 2.389 178.704 176.300 0.024 0.000 0.989 61 D CA 1.856 55.928 54.000 0.120 0.000 0.827 61 D CB -1.123 39.738 40.800 0.103 0.000 0.966 61 D HN 0.178 nan 8.370 nan 0.000 0.456 62 G N 0.970 109.745 108.800 -0.042 0.000 2.433 62 G HA2 -0.242 3.495 3.960 -0.370 0.000 0.216 62 G HA3 -0.242 3.495 3.960 -0.370 0.000 0.216 62 G C 1.502 176.292 174.900 -0.183 0.000 1.186 62 G CA 0.528 45.556 45.100 -0.119 0.000 0.779 62 G HN 0.135 nan 8.290 nan 0.000 0.543 63 E N 0.467 120.493 120.200 -0.291 0.000 2.118 63 E HA -0.100 4.028 4.350 -0.370 0.000 0.195 63 E C 2.750 179.268 176.600 -0.137 0.000 0.992 63 E CA 1.393 57.619 56.400 -0.289 0.000 0.804 63 E CB -0.802 28.652 29.700 -0.409 0.000 0.741 63 E HN 0.345 nan 8.360 nan 0.000 0.458 64 T N 1.216 115.753 114.554 -0.028 0.000 2.708 64 T HA -0.113 4.015 4.350 -0.370 0.000 0.266 64 T C 1.970 176.609 174.700 -0.101 0.000 1.037 64 T CA 1.097 63.190 62.100 -0.011 0.000 1.146 64 T CB -0.078 68.846 68.868 0.094 0.000 0.865 64 T HN 0.144 nan 8.240 nan 0.000 0.435 65 R N 1.008 121.464 120.500 -0.073 0.000 2.080 65 R HA -0.061 4.057 4.340 -0.370 0.000 0.236 65 R C 2.613 178.847 176.300 -0.111 0.000 1.137 65 R CA 1.431 57.484 56.100 -0.079 0.000 0.943 65 R CB -0.191 30.076 30.300 -0.054 0.000 0.846 65 R HN 0.386 nan 8.270 nan 0.000 0.431 66 K N 0.156 120.482 120.400 -0.122 0.000 2.057 66 K HA -0.116 3.982 4.320 -0.370 0.000 0.207 66 K C 2.102 178.630 176.600 -0.121 0.000 1.049 66 K CA 1.269 57.499 56.287 -0.096 0.000 0.931 66 K CB -0.375 32.043 32.500 -0.137 0.000 0.714 66 K HN 0.037 nan 8.250 nan 0.000 0.440 67 V N 1.931 121.679 119.914 -0.277 0.000 2.515 67 V HA -0.239 3.659 4.120 -0.370 0.000 0.250 67 V C 1.876 177.734 176.094 -0.393 0.000 1.058 67 V CA 1.722 63.816 62.300 -0.342 0.000 1.064 67 V CB -0.212 31.398 31.823 -0.355 0.000 0.675 67 V HN 0.262 nan 8.190 nan 0.000 0.461 68 K N -0.117 120.036 120.400 -0.411 0.000 2.057 68 K HA -0.084 4.014 4.320 -0.370 0.000 0.206 68 K C 2.260 178.716 176.600 -0.239 0.000 1.050 68 K CA 1.392 57.466 56.287 -0.355 0.000 0.935 68 K CB -0.395 31.978 32.500 -0.211 0.000 0.715 68 K HN 0.557 nan 8.250 nan 0.000 0.439 69 A N 1.081 123.820 122.820 -0.134 0.000 1.902 69 A HA -0.198 3.900 4.320 -0.370 0.000 0.217 69 A C 1.725 179.252 177.584 -0.096 0.000 1.181 69 A CA 1.587 53.571 52.037 -0.090 0.000 0.623 69 A CB -0.771 18.200 19.000 -0.049 0.000 0.818 69 A HN 0.268 nan 8.150 nan 0.000 0.443 70 H N -0.443 118.482 119.070 -0.241 0.000 2.319 70 H HA -0.117 4.217 4.556 -0.371 0.000 0.297 70 H C 2.652 177.751 175.328 -0.382 0.000 1.097 70 H CA 1.731 57.642 56.048 -0.230 0.000 1.285 70 H CB -0.426 29.177 29.762 -0.264 0.000 1.368 70 H HN 0.509 nan 8.280 nan 0.000 0.495 71 S N -0.297 114.963 115.700 -0.733 0.000 2.353 71 S HA -0.220 4.028 4.470 -0.370 0.000 0.222 71 S C 2.078 176.418 174.600 -0.433 0.000 1.035 71 S CA 1.396 58.843 58.200 -1.255 0.000 1.025 71 S CB -0.062 62.471 63.200 -1.111 0.000 0.902 71 S HN 0.381 nan 8.310 nan 0.000 0.440 72 Q N 0.333 119.984 119.800 -0.248 0.000 2.124 72 Q HA -0.054 4.064 4.340 -0.370 0.000 0.202 72 Q C 2.387 178.352 176.000 -0.059 0.000 0.977 72 Q CA 1.719 57.453 55.803 -0.114 0.000 0.850 72 Q CB -1.353 27.329 28.738 -0.093 0.000 0.901 72 Q HN 0.586 nan 8.270 nan 0.000 0.429 73 T N 0.231 114.755 114.554 -0.050 0.000 2.746 73 T HA -0.137 3.991 4.350 -0.370 0.000 0.267 73 T C 1.506 176.213 174.700 0.012 0.000 1.039 73 T CA 1.572 63.653 62.100 -0.031 0.000 1.142 73 T CB -0.243 68.588 68.868 -0.062 0.000 0.866 73 T HN 0.386 nan 8.240 nan 0.000 0.444 74 H N 0.551 119.603 119.070 -0.030 0.000 2.387 74 H HA 0.111 4.445 4.556 -0.370 0.000 0.299 74 H C 2.441 177.805 175.328 0.060 0.000 1.090 74 H CA 1.220 57.316 56.048 0.081 0.000 1.332 74 H CB -0.093 29.785 29.762 0.192 0.000 1.386 74 H HN 0.152 nan 8.280 nan 0.000 0.516 75 R N 0.408 120.986 120.500 0.131 0.000 2.091 75 R HA -0.125 3.993 4.340 -0.370 0.000 0.238 75 R C 1.849 178.168 176.300 0.032 0.000 1.136 75 R CA 1.477 57.625 56.100 0.081 0.000 0.959 75 R CB -0.254 30.069 30.300 0.038 0.000 0.856 75 R HN 0.187 nan 8.270 nan 0.000 0.437 76 V N 1.336 121.248 119.914 -0.003 0.000 2.358 76 V HA -0.206 3.692 4.120 -0.370 0.000 0.246 76 V C 1.659 177.705 176.094 -0.080 0.000 1.047 76 V CA 1.936 64.210 62.300 -0.044 0.000 1.035 76 V CB -0.464 31.326 31.823 -0.055 0.000 0.658 76 V HN 0.340 nan 8.190 nan 0.000 0.452 77 D N 0.217 120.569 120.400 -0.080 0.000 2.149 77 D HA -0.158 4.260 4.640 -0.370 0.000 0.198 77 D C 2.139 178.349 176.300 -0.150 0.000 0.990 77 D CA 1.173 55.085 54.000 -0.147 0.000 0.839 77 D CB -0.266 40.441 40.800 -0.156 0.000 0.948 77 D HN 0.334 nan 8.370 nan 0.000 0.460 78 L N 0.456 121.660 121.223 -0.031 0.000 2.012 78 L HA -0.137 3.981 4.340 -0.370 0.000 0.210 78 L C 2.570 179.404 176.870 -0.059 0.000 1.073 78 L CA 1.603 56.457 54.840 0.022 0.000 0.748 78 L CB -0.686 41.440 42.059 0.112 0.000 0.891 78 L HN 0.110 nan 8.230 nan 0.000 0.431 79 G N -1.238 107.514 108.800 -0.080 0.000 2.404 79 G HA2 -0.222 3.516 3.960 -0.370 0.000 0.215 79 G HA3 -0.222 3.516 3.960 -0.370 0.000 0.215 79 G C 1.547 176.312 174.900 -0.226 0.000 1.174 79 G CA 1.157 46.189 45.100 -0.113 0.000 0.780 79 G HN 0.285 nan 8.290 nan 0.000 0.537 80 T N 1.468 115.836 114.554 -0.310 0.000 2.720 80 T HA -0.080 4.048 4.350 -0.370 0.000 0.268 80 T C 2.397 176.597 174.700 -0.834 0.000 1.037 80 T CA 1.037 62.802 62.100 -0.558 0.000 1.144 80 T CB -0.208 68.340 68.868 -0.533 0.000 0.864 80 T HN 0.140 nan 8.240 nan 0.000 0.444 81 L N 0.244 121.103 121.223 -0.605 0.000 2.156 81 L HA 0.039 4.157 4.340 -0.370 0.000 0.208 81 L C 2.820 179.515 176.870 -0.292 0.000 1.095 81 L CA 0.947 55.445 54.840 -0.570 0.000 0.770 81 L CB -0.409 41.105 42.059 -0.908 0.000 0.914 81 L HN 0.131 nan 8.230 nan 0.000 0.439 82 R N 0.250 120.617 120.500 -0.222 0.000 2.096 82 R HA -0.133 3.985 4.340 -0.370 0.000 0.235 82 R C 2.205 178.463 176.300 -0.071 0.000 1.127 82 R CA 1.419 57.457 56.100 -0.103 0.000 0.968 82 R CB -0.361 29.883 30.300 -0.094 0.000 0.861 82 R HN 0.382 nan 8.270 nan 0.000 0.440 83 G N -0.317 108.382 108.800 -0.168 0.000 2.404 83 G HA2 -0.248 3.490 3.960 -0.370 0.000 0.215 83 G HA3 -0.248 3.490 3.960 -0.370 0.000 0.215 83 G C 0.924 175.797 174.900 -0.045 0.000 1.174 83 G CA 0.426 45.449 45.100 -0.128 0.000 0.780 83 G HN 0.266 nan 8.290 nan 0.000 0.537 84 Y N 0.097 120.293 120.300 -0.173 0.000 2.151 84 Y HA -0.098 4.229 4.550 -0.371 0.000 0.284 84 Y C 2.117 177.809 175.900 -0.347 0.000 1.166 84 Y CA 0.385 58.298 58.100 -0.312 0.000 1.163 84 Y CB -0.823 37.347 38.460 -0.483 0.000 0.974 84 Y HN 0.322 nan 8.280 nan 0.000 0.511 85 Y N -0.319 120.048 120.300 0.112 0.000 2.493 85 Y HA 0.158 4.487 4.550 -0.369 0.000 0.275 85 Y C 0.717 176.654 175.900 0.062 0.000 1.183 85 Y CA -0.412 57.745 58.100 0.094 0.000 1.258 85 Y CB -0.421 38.120 38.460 0.136 0.000 1.108 85 Y HN 0.048 nan 8.280 nan 0.000 0.521 86 N N 2.161 120.940 118.700 0.133 0.000 2.642 86 N HA -0.239 4.279 4.740 -0.370 0.000 0.269 86 N C -1.051 174.519 175.510 0.100 0.000 1.073 86 N CA 0.654 53.756 53.050 0.088 0.000 0.748 86 N CB -0.799 37.733 38.487 0.073 0.000 0.894 86 N HN 0.546 nan 8.380 nan 0.000 0.548 87 Q N -0.072 119.777 119.800 0.082 0.000 2.387 87 Q HA 0.537 4.655 4.340 -0.370 0.000 0.273 87 Q C 0.131 176.171 176.000 0.066 0.000 1.089 87 Q CA -0.809 55.043 55.803 0.082 0.000 0.824 87 Q CB 1.378 30.147 28.738 0.051 0.000 1.367 87 Q HN 0.547 nan 8.270 nan 0.000 0.443 88 S N 0.110 115.865 115.700 0.090 0.000 2.589 88 S HA 0.055 4.303 4.470 -0.370 0.000 0.265 88 S C 0.451 175.102 174.600 0.085 0.000 1.342 88 S CA -0.418 57.827 58.200 0.077 0.000 1.005 88 S CB 0.624 63.869 63.200 0.075 0.000 0.909 88 S HN 0.661 nan 8.310 nan 0.000 0.555 89 E N 0.469 120.707 120.200 0.063 0.000 2.502 89 E HA 0.068 4.196 4.350 -0.370 0.000 0.194 89 E C 1.632 178.277 176.600 0.076 0.000 1.062 89 E CA 0.500 56.938 56.400 0.063 0.000 0.867 89 E CB -0.137 29.587 29.700 0.039 0.000 0.888 89 E HN 0.783 nan 8.360 nan 0.000 0.510 90 A N 1.305 124.172 122.820 0.078 0.000 2.095 90 A HA 0.179 4.277 4.320 -0.370 0.000 0.212 90 A C 1.450 179.077 177.584 0.071 0.000 1.162 90 A CA 0.378 52.453 52.037 0.063 0.000 0.753 90 A CB 0.072 19.099 19.000 0.045 0.000 0.840 90 A HN 0.189 nan 8.150 nan 0.000 0.468 91 G N 0.150 109.023 108.800 0.121 0.000 2.403 91 G HA2 0.392 4.130 3.960 -0.370 0.000 0.259 91 G HA3 0.392 4.130 3.960 -0.370 0.000 0.259 91 G C 0.017 174.955 174.900 0.064 0.000 1.244 91 G CA 0.329 45.476 45.100 0.077 0.000 0.849 91 G HN 0.223 nan 8.290 nan 0.000 0.532 92 S N 1.617 117.241 115.700 -0.126 0.000 2.523 92 S HA 0.402 4.650 4.470 -0.370 0.000 0.275 92 S C -0.211 174.189 174.600 -0.335 0.000 1.281 92 S CA -0.643 57.497 58.200 -0.100 0.000 1.050 92 S CB 0.062 63.216 63.200 -0.076 0.000 0.937 92 S HN 0.611 nan 8.310 nan 0.000 0.492 93 H N 1.985 121.059 119.070 0.007 0.000 2.865 93 H HA 0.427 4.761 4.556 -0.371 0.000 0.372 93 H C -0.710 174.613 175.328 -0.008 0.000 1.173 93 H CA -0.684 55.333 56.048 -0.051 0.000 1.147 93 H CB 2.023 31.773 29.762 -0.019 0.000 1.805 93 H HN 0.493 nan 8.280 nan 0.000 0.553 94 T N 1.876 116.449 114.554 0.032 0.000 2.824 94 T HA 0.376 4.504 4.350 -0.370 0.000 0.282 94 T C -0.236 174.573 174.700 0.181 0.000 0.993 94 T CA -0.640 61.512 62.100 0.086 0.000 0.967 94 T CB 1.608 70.490 68.868 0.024 0.000 0.960 94 T HN 0.165 nan 8.240 nan 0.000 0.441 95 V N 3.795 123.884 119.914 0.291 0.000 2.487 95 V HA 0.473 4.371 4.120 -0.370 0.000 0.298 95 V C -0.512 175.805 176.094 0.372 0.000 1.028 95 V CA -0.774 61.757 62.300 0.384 0.000 0.860 95 V CB 1.770 33.848 31.823 0.425 0.000 0.991 95 V HN 0.838 nan 8.190 nan 0.000 0.427 96 Q N 3.717 123.720 119.800 0.338 0.000 2.356 96 Q HA 0.704 4.821 4.340 -0.370 0.000 0.270 96 Q C -0.733 175.394 176.000 0.212 0.000 1.058 96 Q CA -0.756 55.219 55.803 0.287 0.000 0.802 96 Q CB 3.230 32.096 28.738 0.212 0.000 1.303 96 Q HN 0.704 nan 8.270 nan 0.000 0.444 97 R N 2.478 123.102 120.500 0.207 0.000 2.686 97 R HA 0.655 4.773 4.340 -0.370 0.000 0.286 97 R C -1.504 174.917 176.300 0.202 0.000 0.969 97 R CA -0.580 55.493 56.100 -0.044 0.000 0.898 97 R CB 1.612 31.692 30.300 -0.366 0.000 1.183 97 R HN 0.596 nan 8.270 nan 0.000 0.456 98 M N 5.291 124.944 119.600 0.088 0.000 2.393 98 M HA 0.378 4.636 4.480 -0.370 0.000 0.299 98 M C -2.103 174.285 176.300 0.148 0.000 1.103 98 M CA -0.671 54.639 55.300 0.017 0.000 0.910 98 M CB 1.840 34.427 32.600 -0.021 0.000 1.659 98 M HN 0.800 nan 8.290 nan 0.000 0.445 99 Y N 1.658 122.052 120.300 0.157 0.000 2.625 99 Y HA 0.927 5.263 4.550 -0.356 0.000 0.338 99 Y C -0.562 175.544 175.900 0.343 0.000 1.123 99 Y CA -0.355 57.939 58.100 0.323 0.000 1.046 99 Y CB 1.097 39.852 38.460 0.492 0.000 1.299 99 Y HN 0.989 nan 8.280 nan 0.000 0.464 100 G N -0.554 108.654 108.800 0.680 0.000 2.333 100 G HA2 0.477 4.215 3.960 -0.370 0.000 0.288 100 G HA3 0.477 4.215 3.960 -0.370 0.000 0.288 100 G C -1.614 173.584 174.900 0.498 0.000 1.286 100 G CA -0.404 45.014 45.100 0.530 0.000 0.865 100 G HN 1.742 nan 8.290 nan 0.000 0.506 101 c N -0.992 117.832 118.600 0.374 0.000 3.086 101 c HA 0.877 5.225 4.570 -0.370 0.000 0.311 101 c C -1.326 172.889 174.090 0.208 0.000 1.260 101 c CA -1.235 55.286 56.329 0.321 0.000 1.426 101 c CB 1.630 44.332 42.510 0.321 0.000 1.826 101 c HN 0.763 nan 8.230 nan 0.000 0.474 102 D N 0.978 121.440 120.400 0.104 0.000 2.198 102 D HA 0.679 5.097 4.640 -0.370 0.000 0.247 102 D C -0.146 176.118 176.300 -0.061 0.000 1.010 102 D CA -0.070 53.952 54.000 0.036 0.000 0.880 102 D CB 2.098 42.925 40.800 0.046 0.000 1.209 102 D HN 0.977 nan 8.370 nan 0.000 0.451 103 V N -1.670 118.239 119.914 -0.008 0.000 2.914 103 V HA 0.944 4.842 4.120 -0.370 0.000 0.314 103 V C 0.499 176.627 176.094 0.056 0.000 1.084 103 V CA -0.749 61.558 62.300 0.012 0.000 0.963 103 V CB 1.536 33.381 31.823 0.036 0.000 1.025 103 V HN 0.518 nan 8.190 nan 0.000 0.432 104 G N 1.130 109.981 108.800 0.084 0.000 2.531 104 G HA2 0.388 4.126 3.960 -0.370 0.000 0.253 104 G HA3 0.388 4.126 3.960 -0.370 0.000 0.253 104 G C 0.766 175.793 174.900 0.212 0.000 1.439 104 G CA 0.186 45.344 45.100 0.098 0.000 1.056 104 G HN 0.914 nan 8.290 nan 0.000 0.555 105 S N 0.360 116.153 115.700 0.155 0.000 2.447 105 S HA -0.089 4.159 4.470 -0.370 0.000 0.233 105 S C 1.720 176.417 174.600 0.161 0.000 1.006 105 S CA 1.529 59.834 58.200 0.175 0.000 0.957 105 S CB -0.182 63.063 63.200 0.076 0.000 0.773 105 S HN 0.711 nan 8.310 nan 0.000 0.507 106 D N -1.327 119.160 120.400 0.145 0.000 2.340 106 D HA -0.051 4.367 4.640 -0.370 0.000 0.220 106 D C -0.163 176.281 176.300 0.239 0.000 1.039 106 D CA -0.130 53.925 54.000 0.092 0.000 0.866 106 D CB -0.454 40.385 40.800 0.065 0.000 0.913 106 D HN 0.323 nan 8.370 nan 0.000 0.523 107 W N 0.923 122.249 121.300 0.043 0.000 3.834 107 W HA -0.244 4.198 4.660 -0.363 0.000 0.320 107 W C -0.314 176.233 176.519 0.048 0.000 1.201 107 W CA -0.487 56.885 57.345 0.046 0.000 0.701 107 W CB -2.546 26.924 29.460 0.016 0.000 2.264 107 W HN 0.086 nan 8.180 nan 0.000 1.413 108 R N 0.057 120.701 120.500 0.240 0.000 2.536 108 R HA 0.486 4.604 4.340 -0.370 0.000 0.279 108 R C 0.374 176.776 176.300 0.170 0.000 1.001 108 R CA -1.202 55.009 56.100 0.184 0.000 1.027 108 R CB 0.651 31.037 30.300 0.143 0.000 1.096 108 R HN -0.108 nan 8.270 nan 0.000 0.502 109 F N 2.391 122.373 119.950 0.053 0.000 2.623 109 F HA -0.142 4.163 4.527 -0.370 0.000 0.386 109 F C 0.574 176.395 175.800 0.034 0.000 1.068 109 F CA 0.754 58.775 58.000 0.035 0.000 1.265 109 F CB 0.453 39.462 39.000 0.016 0.000 1.026 109 F HN 0.447 nan 8.300 nan 0.000 0.568 110 L N 4.678 125.408 121.223 -0.821 0.000 2.663 110 L HA 0.398 4.516 4.340 -0.370 0.000 0.218 110 L C -0.033 176.308 176.870 -0.883 0.000 1.043 110 L CA -0.159 54.327 54.840 -0.589 0.000 0.876 110 L CB 0.312 42.208 42.059 -0.272 0.000 1.263 110 L HN 0.725 nan 8.230 nan 0.000 0.486 111 R N -0.913 118.870 120.500 -1.194 0.000 2.604 111 R HA 0.487 4.605 4.340 -0.370 0.000 0.261 111 R C -1.373 174.637 176.300 -0.483 0.000 1.080 111 R CA -0.202 55.459 56.100 -0.731 0.000 0.917 111 R CB 1.759 31.829 30.300 -0.383 0.000 1.252 111 R HN 0.103 nan 8.270 nan 0.000 0.456 112 G N 2.023 110.706 108.800 -0.194 0.000 2.481 112 G HA2 0.651 4.389 3.960 -0.370 0.000 0.315 112 G HA3 0.651 4.389 3.960 -0.370 0.000 0.315 112 G C -1.851 172.899 174.900 -0.249 0.000 1.231 112 G CA -0.343 44.801 45.100 0.073 0.000 0.968 112 G HN 0.355 nan 8.290 nan 0.000 0.482 113 Y N -0.799 119.665 120.300 0.274 0.000 2.545 113 Y HA 0.669 5.010 4.550 -0.349 0.000 0.348 113 Y C -0.255 175.893 175.900 0.414 0.000 1.002 113 Y CA -0.829 57.435 58.100 0.275 0.000 1.039 113 Y CB 3.011 41.599 38.460 0.213 0.000 1.271 113 Y HN 0.797 nan 8.280 nan 0.000 0.467 114 H N 0.909 120.243 119.070 0.440 0.000 3.267 114 H HA 0.438 4.775 4.556 -0.367 0.000 0.319 114 H C -1.897 173.727 175.328 0.493 0.000 1.191 114 H CA -0.443 55.882 56.048 0.460 0.000 1.562 114 H CB 0.773 30.765 29.762 0.385 0.000 2.076 114 H HN 0.741 nan 8.280 nan 0.000 0.429 115 Q N 3.526 123.450 119.800 0.206 0.000 2.345 115 Q HA 0.376 4.494 4.340 -0.370 0.000 0.275 115 Q C -1.558 174.562 176.000 0.200 0.000 1.063 115 Q CA -0.911 55.085 55.803 0.322 0.000 0.819 115 Q CB 2.862 31.786 28.738 0.310 0.000 1.356 115 Q HN 0.456 nan 8.270 nan 0.000 0.418 116 Y N 0.158 120.647 120.300 0.314 0.000 2.509 116 Y HA 0.814 5.148 4.550 -0.362 0.000 0.341 116 Y C -0.416 175.671 175.900 0.312 0.000 1.038 116 Y CA -0.668 57.612 58.100 0.301 0.000 1.089 116 Y CB 2.271 40.920 38.460 0.315 0.000 1.241 116 Y HN 0.712 nan 8.280 nan 0.000 0.468 117 A N 2.163 125.243 122.820 0.434 0.000 2.449 117 A HA 0.636 4.734 4.320 -0.370 0.000 0.302 117 A C -2.448 175.365 177.584 0.381 0.000 1.048 117 A CA -0.606 51.653 52.037 0.369 0.000 0.708 117 A CB 0.964 20.116 19.000 0.253 0.000 1.274 117 A HN 0.616 nan 8.150 nan 0.000 0.410 118 Y N 1.633 122.045 120.300 0.188 0.000 2.331 118 Y HA 0.419 4.747 4.550 -0.371 0.000 0.334 118 Y C -0.135 175.811 175.900 0.077 0.000 0.960 118 Y CA -0.901 57.259 58.100 0.100 0.000 1.130 118 Y CB 1.023 39.502 38.460 0.032 0.000 1.164 118 Y HN 0.890 nan 8.280 nan 0.000 0.458 119 D N 4.530 124.725 120.400 -0.341 0.000 2.751 119 D HA -0.191 4.227 4.640 -0.370 0.000 0.233 119 D C 1.129 177.369 176.300 -0.100 0.000 1.149 119 D CA 1.875 55.701 54.000 -0.290 0.000 0.682 119 D CB -1.145 39.392 40.800 -0.438 0.000 1.068 119 D HN 1.240 nan 8.370 nan 0.000 0.429 120 G N -0.747 108.047 108.800 -0.009 0.000 2.159 120 G HA2 -0.338 3.400 3.960 -0.370 0.000 0.256 120 G HA3 -0.338 3.400 3.960 -0.370 0.000 0.256 120 G C 0.222 175.156 174.900 0.057 0.000 0.977 120 G CA 0.686 45.802 45.100 0.025 0.000 0.652 120 G HN 0.472 nan 8.290 nan 0.000 0.531 121 K N 0.481 120.936 120.400 0.091 0.000 2.316 121 K HA 0.370 4.468 4.320 -0.370 0.000 0.251 121 K C -0.861 175.859 176.600 0.200 0.000 0.934 121 K CA -1.109 55.252 56.287 0.122 0.000 0.802 121 K CB 1.376 33.936 32.500 0.100 0.000 1.171 121 K HN 0.029 nan 8.250 nan 0.000 0.426 122 D N 1.836 122.345 120.400 0.182 0.000 2.586 122 D HA -0.120 4.298 4.640 -0.370 0.000 0.234 122 D C 0.092 176.557 176.300 0.274 0.000 1.132 122 D CA 0.891 55.022 54.000 0.219 0.000 0.860 122 D CB 0.377 41.275 40.800 0.162 0.000 1.159 122 D HN 0.498 nan 8.370 nan 0.000 0.490 123 Y N 3.507 123.929 120.300 0.203 0.000 2.488 123 Y HA 0.347 4.674 4.550 -0.372 0.000 0.262 123 Y C 0.367 176.336 175.900 0.115 0.000 1.108 123 Y CA 0.118 58.322 58.100 0.174 0.000 1.299 123 Y CB 0.557 39.141 38.460 0.207 0.000 1.231 123 Y HN 0.407 nan 8.280 nan 0.000 0.507 124 I N 0.901 121.648 120.570 0.294 0.000 2.686 124 I HA 0.681 4.629 4.170 -0.370 0.000 0.295 124 I C -1.730 174.671 176.117 0.474 0.000 1.114 124 I CA -1.044 60.374 61.300 0.197 0.000 1.038 124 I CB 2.015 39.998 38.000 -0.029 0.000 1.238 124 I HN 0.227 nan 8.210 nan 0.000 0.420 125 A N 6.461 129.591 122.820 0.517 0.000 2.455 125 A HA 0.603 4.701 4.320 -0.370 0.000 0.300 125 A C -1.679 176.234 177.584 0.548 0.000 1.040 125 A CA -0.529 51.837 52.037 0.548 0.000 0.697 125 A CB 1.591 20.801 19.000 0.350 0.000 1.265 125 A HN 0.639 nan 8.150 nan 0.000 0.407 126 L N 2.131 123.595 121.223 0.402 0.000 2.360 126 L HA 0.324 4.441 4.340 -0.370 0.000 0.276 126 L C 0.489 177.324 176.870 -0.057 0.000 1.121 126 L CA 0.429 55.165 54.840 -0.174 0.000 0.845 126 L CB -0.003 41.881 42.059 -0.291 0.000 1.143 126 L HN 0.705 nan 8.230 nan 0.000 0.452 127 K N 3.331 123.652 120.400 -0.132 0.000 2.187 127 K HA 0.003 4.101 4.320 -0.370 0.000 0.247 127 K C 0.894 177.450 176.600 -0.075 0.000 1.019 127 K CA 0.048 56.303 56.287 -0.053 0.000 0.893 127 K CB 0.511 32.984 32.500 -0.045 0.000 1.025 127 K HN 0.727 nan 8.250 nan 0.000 0.500 128 E N 1.209 121.380 120.200 -0.048 0.000 2.160 128 E HA -0.239 3.889 4.350 -0.370 0.000 0.195 128 E C 0.958 177.534 176.600 -0.040 0.000 0.991 128 E CA 1.933 58.295 56.400 -0.063 0.000 0.810 128 E CB 0.058 29.730 29.700 -0.047 0.000 0.742 128 E HN 0.602 nan 8.360 nan 0.000 0.466 129 D N 0.114 120.489 120.400 -0.041 0.000 2.348 129 D HA -0.169 4.249 4.640 -0.370 0.000 0.216 129 D C 0.986 177.252 176.300 -0.056 0.000 0.970 129 D CA 0.493 54.474 54.000 -0.031 0.000 0.889 129 D CB -0.381 40.401 40.800 -0.030 0.000 0.912 129 D HN 0.394 nan 8.370 nan 0.000 0.524 130 L N -1.661 119.501 121.223 -0.101 0.000 3.865 130 L HA -0.305 3.813 4.340 -0.370 0.000 0.408 130 L C 1.013 177.773 176.870 -0.182 0.000 1.209 130 L CA 0.532 55.282 54.840 -0.149 0.000 0.940 130 L CB -1.656 40.354 42.059 -0.082 0.000 1.971 130 L HN 0.197 nan 8.230 nan 0.000 0.899 131 R N -1.279 119.106 120.500 -0.192 0.000 2.573 131 R HA 0.199 4.317 4.340 -0.370 0.000 0.224 131 R C 0.743 176.934 176.300 -0.183 0.000 0.904 131 R CA 0.757 56.772 56.100 -0.141 0.000 0.995 131 R CB 0.841 31.106 30.300 -0.058 0.000 1.430 131 R HN 0.440 nan 8.270 nan 0.000 0.631 132 S N -0.781 114.778 115.700 -0.235 0.000 2.677 132 S HA 0.594 4.842 4.470 -0.370 0.000 0.304 132 S C -1.152 173.265 174.600 -0.305 0.000 1.108 132 S CA -0.892 57.213 58.200 -0.159 0.000 0.944 132 S CB 1.441 64.631 63.200 -0.016 0.000 1.127 132 S HN 0.164 nan 8.310 nan 0.000 0.511 133 W N 0.033 121.376 121.300 0.072 0.000 2.706 133 W HA 0.585 5.021 4.660 -0.374 0.000 0.346 133 W C -0.493 176.049 176.519 0.038 0.000 1.071 133 W CA -0.617 56.778 57.345 0.083 0.000 1.206 133 W CB 1.866 31.375 29.460 0.082 0.000 1.413 133 W HN 0.546 nan 8.180 nan 0.000 0.542 134 T N 2.413 117.150 114.554 0.305 0.000 2.788 134 T HA 0.597 4.725 4.350 -0.370 0.000 0.296 134 T C -0.363 174.394 174.700 0.096 0.000 1.009 134 T CA -0.446 61.751 62.100 0.161 0.000 0.949 134 T CB 0.593 69.544 68.868 0.140 0.000 0.946 134 T HN 0.476 nan 8.240 nan 0.000 0.453 135 A N 2.400 125.216 122.820 -0.007 0.000 2.249 135 A HA 0.742 4.840 4.320 -0.370 0.000 0.314 135 A C 1.360 178.872 177.584 -0.120 0.000 1.290 135 A CA -0.575 51.376 52.037 -0.144 0.000 0.893 135 A CB 0.405 19.260 19.000 -0.241 0.000 1.165 135 A HN 0.937 nan 8.150 nan 0.000 0.530 136 A N 2.591 125.332 122.820 -0.132 0.000 1.877 136 A HA 0.146 4.244 4.320 -0.370 0.000 0.216 136 A C 0.953 178.499 177.584 -0.063 0.000 1.186 136 A CA 2.045 54.048 52.037 -0.057 0.000 0.620 136 A CB -0.352 18.644 19.000 -0.007 0.000 0.822 136 A HN 0.882 nan 8.150 nan 0.000 0.443 137 D N -4.239 116.088 120.400 -0.122 0.000 2.958 137 D HA 0.333 4.751 4.640 -0.370 0.000 0.306 137 D C 0.791 176.991 176.300 -0.167 0.000 1.226 137 D CA -0.643 53.307 54.000 -0.083 0.000 1.032 137 D CB -0.277 40.537 40.800 0.024 0.000 1.400 137 D HN -0.108 nan 8.370 nan 0.000 0.587 138 M N 0.034 119.551 119.600 -0.138 0.000 2.086 138 M HA 0.032 4.290 4.480 -0.370 0.000 0.261 138 M C 2.103 178.206 176.300 -0.328 0.000 1.067 138 M CA 1.986 57.170 55.300 -0.192 0.000 1.116 138 M CB -1.567 30.949 32.600 -0.140 0.000 1.348 138 M HN 0.671 nan 8.290 nan 0.000 0.407 139 A N 0.209 122.794 122.820 -0.393 0.000 1.902 139 A HA -0.027 4.071 4.320 -0.370 0.000 0.217 139 A C 2.399 179.606 177.584 -0.628 0.000 1.181 139 A CA 2.185 53.860 52.037 -0.603 0.000 0.623 139 A CB -0.966 17.606 19.000 -0.714 0.000 0.818 139 A HN 0.494 nan 8.150 nan 0.000 0.443 140 A N -1.032 121.381 122.820 -0.679 0.000 2.019 140 A HA -0.177 3.921 4.320 -0.370 0.000 0.219 140 A C 2.086 179.252 177.584 -0.698 0.000 1.164 140 A CA 1.572 53.019 52.037 -0.983 0.000 0.644 140 A CB -0.418 17.990 19.000 -0.987 0.000 0.805 140 A HN 0.568 nan 8.150 nan 0.000 0.449 141 Q N -0.449 119.011 119.800 -0.565 0.000 2.050 141 Q HA -0.138 3.980 4.340 -0.370 0.000 0.202 141 Q C 2.206 177.750 176.000 -0.761 0.000 0.980 141 Q CA 2.046 57.479 55.803 -0.616 0.000 0.840 141 Q CB -1.120 27.380 28.738 -0.397 0.000 0.898 141 Q HN 0.673 nan 8.270 nan 0.000 0.424 142 T N 1.262 115.482 114.554 -0.558 0.000 2.635 142 T HA -0.157 3.971 4.350 -0.370 0.000 0.267 142 T C 1.987 176.407 174.700 -0.466 0.000 1.040 142 T CA 2.094 63.932 62.100 -0.438 0.000 1.156 142 T CB -0.506 68.016 68.868 -0.576 0.000 0.863 142 T HN 0.365 nan 8.240 nan 0.000 0.430 143 T N 1.590 115.786 114.554 -0.597 0.000 2.746 143 T HA -0.098 4.030 4.350 -0.370 0.000 0.267 143 T C 1.947 176.098 174.700 -0.915 0.000 1.039 143 T CA 1.388 63.030 62.100 -0.764 0.000 1.142 143 T CB -0.226 68.132 68.868 -0.850 0.000 0.866 143 T HN 0.429 nan 8.240 nan 0.000 0.444 144 K N 0.182 120.095 120.400 -0.812 0.000 2.044 144 K HA -0.230 3.868 4.320 -0.370 0.000 0.210 144 K C 2.252 178.599 176.600 -0.420 0.000 1.049 144 K CA 1.594 57.473 56.287 -0.679 0.000 0.927 144 K CB -0.143 32.020 32.500 -0.562 0.000 0.713 144 K HN 0.441 nan 8.250 nan 0.000 0.443 145 H N 0.405 119.329 119.070 -0.245 0.000 2.357 145 H HA -0.091 4.243 4.556 -0.369 0.000 0.301 145 H C 2.045 177.306 175.328 -0.112 0.000 1.082 145 H CA 1.449 57.410 56.048 -0.144 0.000 1.342 145 H CB -0.235 29.447 29.762 -0.133 0.000 1.389 145 H HN 0.280 nan 8.280 nan 0.000 0.511 146 K N 0.235 120.611 120.400 -0.039 0.000 2.063 146 K HA -0.181 3.917 4.320 -0.370 0.000 0.208 146 K C 1.852 178.544 176.600 0.154 0.000 1.048 146 K CA 1.542 57.843 56.287 0.023 0.000 0.928 146 K CB -0.070 32.417 32.500 -0.021 0.000 0.713 146 K HN 0.158 nan 8.250 nan 0.000 0.442 147 W N 1.568 122.728 121.300 -0.233 0.000 2.476 147 W HA 0.031 4.467 4.660 -0.374 0.000 0.281 147 W C 1.845 178.289 176.519 -0.126 0.000 1.230 147 W CA 0.447 57.635 57.345 -0.261 0.000 1.287 147 W CB -0.517 28.582 29.460 -0.602 0.000 1.108 147 W HN 0.251 nan 8.180 nan 0.000 0.567 148 E N 0.145 120.412 120.200 0.113 0.000 2.051 148 E HA -0.155 3.973 4.350 -0.370 0.000 0.192 148 E C 2.334 178.868 176.600 -0.110 0.000 0.991 148 E CA 1.586 58.034 56.400 0.081 0.000 0.799 148 E CB -0.455 29.305 29.700 0.099 0.000 0.748 148 E HN 0.103 nan 8.360 nan 0.000 0.449 149 A N 1.151 123.938 122.820 -0.056 0.000 1.972 149 A HA -0.059 4.039 4.320 -0.370 0.000 0.219 149 A C 2.207 179.754 177.584 -0.061 0.000 1.169 149 A CA 1.572 53.557 52.037 -0.086 0.000 0.635 149 A CB -0.331 18.665 19.000 -0.008 0.000 0.810 149 A HN 0.266 nan 8.150 nan 0.000 0.446 150 A N -2.163 120.661 122.820 0.007 0.000 2.275 150 A HA 0.258 4.356 4.320 -0.370 0.000 0.212 150 A C 0.596 178.271 177.584 0.152 0.000 1.201 150 A CA 0.321 52.405 52.037 0.078 0.000 0.843 150 A CB -0.586 18.436 19.000 0.036 0.000 0.873 150 A HN 0.601 nan 8.150 nan 0.000 0.492 151 H N -1.547 117.566 119.070 0.072 0.000 2.741 151 H HA -0.145 4.188 4.556 -0.370 0.000 0.305 151 H C 1.207 176.573 175.328 0.063 0.000 1.169 151 H CA 0.557 56.652 56.048 0.079 0.000 1.144 151 H CB -1.971 27.814 29.762 0.039 0.000 1.397 151 H HN 0.312 nan 8.280 nan 0.000 0.409 152 V N -0.050 119.946 119.914 0.138 0.000 2.392 152 V HA -0.304 3.594 4.120 -0.370 0.000 0.249 152 V C 2.660 178.834 176.094 0.133 0.000 1.059 152 V CA 2.149 64.470 62.300 0.035 0.000 1.051 152 V CB -0.618 31.100 31.823 -0.174 0.000 0.658 152 V HN 0.713 nan 8.190 nan 0.000 0.455 153 A N -0.193 122.810 122.820 0.305 0.000 1.902 153 A HA -0.244 3.854 4.320 -0.370 0.000 0.217 153 A C 2.126 179.716 177.584 0.009 0.000 1.181 153 A CA 1.960 54.062 52.037 0.108 0.000 0.623 153 A CB -0.484 18.517 19.000 0.000 0.000 0.818 153 A HN 0.544 nan 8.150 nan 0.000 0.443 154 E N 0.001 120.237 120.200 0.061 0.000 2.110 154 E HA -0.197 3.930 4.350 -0.370 0.000 0.193 154 E C 2.253 178.849 176.600 -0.007 0.000 0.988 154 E CA 1.680 58.095 56.400 0.026 0.000 0.804 154 E CB -0.235 29.501 29.700 0.060 0.000 0.745 154 E HN 0.789 nan 8.360 nan 0.000 0.458 155 Q N -0.193 119.601 119.800 -0.011 0.000 2.083 155 Q HA -0.050 4.068 4.340 -0.370 0.000 0.198 155 Q C 2.265 178.237 176.000 -0.046 0.000 0.969 155 Q CA 0.866 56.645 55.803 -0.039 0.000 0.838 155 Q CB -0.094 28.602 28.738 -0.069 0.000 0.900 155 Q HN 0.265 nan 8.270 nan 0.000 0.436 156 L N 0.503 121.677 121.223 -0.082 0.000 2.017 156 L HA -0.208 3.910 4.340 -0.370 0.000 0.208 156 L C 2.725 179.599 176.870 0.007 0.000 1.073 156 L CA 1.349 56.140 54.840 -0.082 0.000 0.745 156 L CB -0.355 41.583 42.059 -0.202 0.000 0.894 156 L HN 0.202 nan 8.230 nan 0.000 0.432 157 R N 0.322 120.794 120.500 -0.047 0.000 2.091 157 R HA -0.207 3.911 4.340 -0.370 0.000 0.238 157 R C 2.268 178.509 176.300 -0.098 0.000 1.136 157 R CA 1.554 57.604 56.100 -0.084 0.000 0.959 157 R CB -0.297 29.942 30.300 -0.103 0.000 0.856 157 R HN 0.336 nan 8.270 nan 0.000 0.437 158 A N 0.121 122.912 122.820 -0.048 0.000 1.933 158 A HA -0.226 3.872 4.320 -0.370 0.000 0.218 158 A C 2.040 179.628 177.584 0.007 0.000 1.175 158 A CA 1.448 53.463 52.037 -0.036 0.000 0.628 158 A CB -0.871 18.123 19.000 -0.009 0.000 0.814 158 A HN 0.686 nan 8.150 nan 0.000 0.444 159 Y N 0.375 120.639 120.300 -0.060 0.000 2.184 159 Y HA -0.071 4.254 4.550 -0.374 0.000 0.290 159 Y C 1.876 177.794 175.900 0.029 0.000 1.129 159 Y CA 1.728 59.820 58.100 -0.012 0.000 1.144 159 Y CB -0.349 38.088 38.460 -0.038 0.000 0.995 159 Y HN 0.181 nan 8.280 nan 0.000 0.513 160 L N 0.180 121.338 121.223 -0.109 0.000 2.083 160 L HA -0.180 3.938 4.340 -0.370 0.000 0.209 160 L C 2.261 179.008 176.870 -0.205 0.000 1.083 160 L CA 1.824 56.592 54.840 -0.121 0.000 0.752 160 L CB -0.471 41.652 42.059 0.106 0.000 0.899 160 L HN 0.286 nan 8.230 nan 0.000 0.433 161 E N -0.611 119.341 120.200 -0.413 0.000 2.230 161 E HA -0.032 4.096 4.350 -0.370 0.000 0.192 161 E C 1.837 178.288 176.600 -0.249 0.000 0.987 161 E CA 0.643 56.657 56.400 -0.644 0.000 0.841 161 E CB 0.131 29.404 29.700 -0.712 0.000 0.783 161 E HN 0.534 nan 8.360 nan 0.000 0.481 162 G N 0.364 109.071 108.800 -0.156 0.000 2.534 162 G HA2 -0.085 3.653 3.960 -0.370 0.000 0.224 162 G HA3 -0.085 3.653 3.960 -0.370 0.000 0.224 162 G C 1.429 176.322 174.900 -0.012 0.000 1.822 162 G CA 0.464 45.529 45.100 -0.058 0.000 0.805 162 G HN 0.045 nan 8.290 nan 0.000 0.649 163 T N 0.688 115.252 114.554 0.017 0.000 2.597 163 T HA -0.289 3.839 4.350 -0.370 0.000 0.267 163 T C 2.324 177.083 174.700 0.099 0.000 1.053 163 T CA 1.745 63.935 62.100 0.150 0.000 1.165 163 T CB -0.847 68.162 68.868 0.234 0.000 0.863 163 T HN 0.387 nan 8.240 nan 0.000 0.427 164 c N 1.276 119.706 118.600 -0.283 0.000 2.393 164 c HA -0.111 4.237 4.570 -0.370 0.000 0.276 164 c C 2.797 176.928 174.090 0.067 0.000 1.215 164 c CA 1.040 57.269 56.329 -0.168 0.000 1.743 164 c CB -1.319 40.971 42.510 -0.366 0.000 2.044 164 c HN 0.425 nan 8.230 nan 0.000 0.464 165 V N 0.707 120.655 119.914 0.056 0.000 2.295 165 V HA -0.206 3.692 4.120 -0.370 0.000 0.246 165 V C 2.408 178.525 176.094 0.038 0.000 1.049 165 V CA 2.511 64.864 62.300 0.088 0.000 1.024 165 V CB -0.881 31.025 31.823 0.138 0.000 0.648 165 V HN 0.611 nan 8.190 nan 0.000 0.447 166 E N -1.066 119.157 120.200 0.038 0.000 2.058 166 E HA -0.257 3.871 4.350 -0.370 0.000 0.194 166 E C 2.013 178.519 176.600 -0.157 0.000 0.997 166 E CA 1.941 58.314 56.400 -0.045 0.000 0.801 166 E CB -0.233 29.443 29.700 -0.041 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.450 167 W N 0.445 121.652 121.300 -0.155 0.000 2.518 167 W HA -0.024 4.413 4.660 -0.371 0.000 0.273 167 W C 2.038 178.230 176.519 -0.546 0.000 1.247 167 W CA 0.037 57.165 57.345 -0.362 0.000 1.288 167 W CB -0.323 28.995 29.460 -0.236 0.000 1.107 167 W HN 0.122 nan 8.180 nan 0.000 0.586 168 L N 1.300 122.508 121.223 -0.025 0.000 2.012 168 L HA -0.177 3.941 4.340 -0.370 0.000 0.210 168 L C 2.295 178.993 176.870 -0.288 0.000 1.073 168 L CA 1.920 56.730 54.840 -0.050 0.000 0.748 168 L CB -0.943 41.105 42.059 -0.019 0.000 0.891 168 L HN -0.055 nan 8.230 nan 0.000 0.431 169 R N -0.688 119.627 120.500 -0.308 0.000 2.083 169 R HA -0.221 3.897 4.340 -0.370 0.000 0.237 169 R C 2.445 178.574 176.300 -0.284 0.000 1.137 169 R CA 1.867 57.753 56.100 -0.357 0.000 0.951 169 R CB -0.575 29.682 30.300 -0.071 0.000 0.851 169 R HN 0.423 nan 8.270 nan 0.000 0.434 170 R N 0.235 120.540 120.500 -0.324 0.000 2.083 170 R HA -0.201 3.917 4.340 -0.370 0.000 0.237 170 R C 1.960 178.129 176.300 -0.219 0.000 1.137 170 R CA 1.758 57.661 56.100 -0.327 0.000 0.951 170 R CB -0.309 29.659 30.300 -0.553 0.000 0.851 170 R HN 0.204 nan 8.270 nan 0.000 0.434 171 Y N 0.920 121.134 120.300 -0.143 0.000 2.181 171 Y HA -0.162 4.169 4.550 -0.365 0.000 0.288 171 Y C 2.188 177.762 175.900 -0.543 0.000 1.146 171 Y CA 0.996 58.936 58.100 -0.266 0.000 1.164 171 Y CB -0.620 37.680 38.460 -0.266 0.000 0.982 171 Y HN 0.057 nan 8.280 nan 0.000 0.515 172 L N -0.332 120.673 121.223 -0.363 0.000 2.083 172 L HA -0.212 3.906 4.340 -0.370 0.000 0.209 172 L C 2.165 178.906 176.870 -0.216 0.000 1.083 172 L CA 1.523 56.094 54.840 -0.448 0.000 0.752 172 L CB -0.447 41.133 42.059 -0.799 0.000 0.899 172 L HN 0.257 nan 8.230 nan 0.000 0.433 173 E N -0.034 120.107 120.200 -0.099 0.000 2.051 173 E HA -0.137 3.991 4.350 -0.370 0.000 0.189 173 E C 1.878 178.449 176.600 -0.049 0.000 0.979 173 E CA 1.104 57.504 56.400 0.000 0.000 0.803 173 E CB -0.114 29.610 29.700 0.039 0.000 0.761 173 E HN 0.537 nan 8.360 nan 0.000 0.451 174 N N 0.043 118.712 118.700 -0.053 0.000 2.166 174 N HA -0.089 4.429 4.740 -0.370 0.000 0.186 174 N C 1.334 176.833 175.510 -0.019 0.000 1.019 174 N CA 0.818 53.880 53.050 0.019 0.000 0.856 174 N CB 0.054 38.623 38.487 0.136 0.000 0.993 174 N HN 0.060 nan 8.380 nan 0.000 0.426 175 G N 0.720 109.334 108.800 -0.310 0.000 3.820 175 G HA2 0.025 3.763 3.960 -0.370 0.000 0.293 175 G HA3 0.025 3.763 3.960 -0.370 0.000 0.293 175 G C 0.881 175.514 174.900 -0.445 0.000 1.152 175 G CA -0.406 44.319 45.100 -0.624 0.000 0.921 175 G HN 0.128 nan 8.290 nan 0.000 0.544 176 K N 0.758 121.032 120.400 -0.211 0.000 2.074 176 K HA -0.201 3.897 4.320 -0.370 0.000 0.209 176 K C 1.967 178.523 176.600 -0.074 0.000 1.048 176 K CA 1.796 58.018 56.287 -0.109 0.000 0.926 176 K CB -0.083 32.399 32.500 -0.030 0.000 0.713 176 K HN 0.413 nan 8.250 nan 0.000 0.444 177 E N -0.444 119.723 120.200 -0.054 0.000 2.118 177 E HA -0.188 3.939 4.350 -0.370 0.000 0.195 177 E C 1.466 178.049 176.600 -0.027 0.000 0.992 177 E CA 1.932 58.323 56.400 -0.016 0.000 0.804 177 E CB 0.073 29.780 29.700 0.011 0.000 0.741 177 E HN 0.639 nan 8.360 nan 0.000 0.458 178 T N -2.141 112.368 114.554 -0.076 0.000 3.038 178 T HA 0.127 4.255 4.350 -0.370 0.000 0.244 178 T C 2.001 176.625 174.700 -0.127 0.000 1.016 178 T CA -0.084 61.960 62.100 -0.093 0.000 1.098 178 T CB -0.283 68.567 68.868 -0.029 0.000 0.954 178 T HN 0.070 nan 8.240 nan 0.000 0.469 179 L N 0.671 121.782 121.223 -0.186 0.000 2.156 179 L HA 0.120 4.238 4.340 -0.370 0.000 0.208 179 L C 2.212 179.132 176.870 0.083 0.000 1.095 179 L CA 1.138 55.917 54.840 -0.102 0.000 0.770 179 L CB -0.447 41.392 42.059 -0.367 0.000 0.914 179 L HN 0.331 nan 8.230 nan 0.000 0.439 180 Q N 0.610 120.438 119.800 0.046 0.000 2.211 180 Q HA 0.108 4.226 4.340 -0.370 0.000 0.231 180 Q C 0.009 176.106 176.000 0.161 0.000 0.865 180 Q CA -0.221 55.671 55.803 0.149 0.000 0.997 180 Q CB 0.356 29.164 28.738 0.117 0.000 1.101 180 Q HN 0.431 nan 8.270 nan 0.000 0.468 181 R N 0.219 120.821 120.500 0.170 0.000 2.536 181 R HA 0.452 4.570 4.340 -0.370 0.000 0.279 181 R C -0.481 175.990 176.300 0.286 0.000 1.001 181 R CA -0.332 55.870 56.100 0.171 0.000 1.027 181 R CB 0.936 31.293 30.300 0.095 0.000 1.096 181 R HN -0.124 nan 8.270 nan 0.000 0.502 182 T N -0.366 114.335 114.554 0.246 0.000 2.833 182 T HA 0.262 4.390 4.350 -0.370 0.000 0.297 182 T C -1.139 173.729 174.700 0.279 0.000 1.015 182 T CA -1.037 61.243 62.100 0.301 0.000 0.963 182 T CB 1.144 70.149 68.868 0.227 0.000 0.955 182 T HN 0.540 nan 8.240 nan 0.000 0.449 183 D N 3.280 123.889 120.400 0.348 0.000 2.428 183 D HA 0.528 4.946 4.640 -0.370 0.000 0.221 183 D C 0.446 176.866 176.300 0.201 0.000 1.123 183 D CA -0.160 53.991 54.000 0.251 0.000 0.869 183 D CB 1.139 42.083 40.800 0.240 0.000 1.032 183 D HN 0.901 nan 8.370 nan 0.000 0.506 184 A N 4.211 127.113 122.820 0.136 0.000 2.498 184 A HA 0.360 4.458 4.320 -0.370 0.000 0.239 184 A C -1.983 175.608 177.584 0.012 0.000 1.068 184 A CA -0.946 51.112 52.037 0.035 0.000 0.766 184 A CB -0.128 18.920 19.000 0.081 0.000 1.003 184 A HN 0.333 nan 8.150 nan 0.000 0.497 185 P HA 0.082 nan 4.420 nan 0.000 0.268 185 P C -0.896 176.474 177.300 0.118 0.000 1.204 185 P CA 0.020 63.172 63.100 0.086 0.000 0.768 185 P CB 0.482 32.134 31.700 -0.079 0.000 0.842 186 K N 2.560 123.068 120.400 0.179 0.000 2.284 186 K HA 0.262 4.360 4.320 -0.370 0.000 0.287 186 K C 0.668 177.407 176.600 0.231 0.000 1.081 186 K CA -0.035 56.349 56.287 0.163 0.000 0.910 186 K CB 0.188 32.771 32.500 0.139 0.000 1.088 186 K HN 0.496 nan 8.250 nan 0.000 0.478 187 T N 0.672 115.345 114.554 0.198 0.000 2.895 187 T HA 0.586 4.714 4.350 -0.370 0.000 0.283 187 T C -0.087 174.796 174.700 0.304 0.000 1.014 187 T CA -0.704 61.537 62.100 0.235 0.000 1.037 187 T CB 1.624 70.566 68.868 0.123 0.000 1.006 187 T HN 0.755 nan 8.240 nan 0.000 0.468 188 H N 1.102 120.300 119.070 0.213 0.000 2.932 188 H HA 0.564 4.897 4.556 -0.371 0.000 0.307 188 H C -2.062 173.466 175.328 0.333 0.000 1.391 188 H CA -1.265 54.904 56.048 0.202 0.000 1.130 188 H CB 1.605 31.440 29.762 0.121 0.000 1.836 188 H HN 0.770 nan 8.280 nan 0.000 0.522 189 M N 2.101 121.875 119.600 0.290 0.000 2.395 189 M HA 0.381 4.639 4.480 -0.370 0.000 0.307 189 M C -1.041 175.558 176.300 0.498 0.000 1.091 189 M CA -0.499 55.031 55.300 0.382 0.000 0.919 189 M CB 2.176 35.100 32.600 0.539 0.000 1.662 189 M HN 0.874 nan 8.290 nan 0.000 0.440 190 T N -0.386 114.378 114.554 0.349 0.000 2.885 190 T HA 0.497 4.625 4.350 -0.370 0.000 0.285 190 T C -1.015 173.579 174.700 -0.178 0.000 1.019 190 T CA -0.657 61.561 62.100 0.197 0.000 1.010 190 T CB 1.478 70.540 68.868 0.324 0.000 1.022 190 T HN 0.730 nan 8.240 nan 0.000 0.466 191 H N 1.608 120.293 119.070 -0.642 0.000 2.823 191 H HA 0.403 4.737 4.556 -0.370 0.000 0.332 191 H C -1.478 173.389 175.328 -0.767 0.000 0.980 191 H CA -0.418 55.118 56.048 -0.853 0.000 1.286 191 H CB 0.955 29.823 29.762 -1.490 0.000 1.541 191 H HN 0.886 nan 8.280 nan 0.000 0.521 192 H N 2.114 120.944 119.070 -0.400 0.000 2.679 192 H HA 0.497 4.831 4.556 -0.370 0.000 0.360 192 H C -0.560 174.615 175.328 -0.255 0.000 1.105 192 H CA -0.519 55.412 56.048 -0.196 0.000 1.196 192 H CB 1.880 31.556 29.762 -0.142 0.000 1.636 192 H HN 0.723 nan 8.280 nan 0.000 0.531 193 A N 2.424 125.243 122.820 -0.001 0.000 2.347 193 A HA 0.322 4.420 4.320 -0.370 0.000 0.287 193 A C 1.347 178.913 177.584 -0.031 0.000 1.199 193 A CA -0.232 51.784 52.037 -0.034 0.000 0.851 193 A CB -0.199 18.812 19.000 0.018 0.000 1.118 193 A HN 0.734 nan 8.150 nan 0.000 0.525 194 V N 1.024 120.901 119.914 -0.062 0.000 2.535 194 V HA 0.178 4.075 4.120 -0.370 0.000 0.246 194 V C 0.933 177.016 176.094 -0.019 0.000 1.045 194 V CA 1.770 64.042 62.300 -0.046 0.000 1.058 194 V CB -0.550 31.233 31.823 -0.066 0.000 0.689 194 V HN 0.813 nan 8.190 nan 0.000 0.461 195 S N 0.253 115.948 115.700 -0.008 0.000 3.121 195 S HA 0.356 4.603 4.470 -0.370 0.000 0.324 195 S C -0.371 174.235 174.600 0.010 0.000 1.192 195 S CA 0.174 58.389 58.200 0.026 0.000 0.937 195 S CB 1.594 64.840 63.200 0.076 0.000 1.336 195 S HN 0.674 nan 8.310 nan 0.000 0.664 196 D N -0.801 119.603 120.400 0.006 0.000 2.469 196 D HA 0.183 4.601 4.640 -0.370 0.000 0.215 196 D C 0.586 176.744 176.300 -0.236 0.000 1.154 196 D CA 0.066 54.002 54.000 -0.107 0.000 0.832 196 D CB -0.358 40.354 40.800 -0.146 0.000 1.008 196 D HN 0.586 nan 8.370 nan 0.000 0.506 197 H N 0.166 119.226 119.070 -0.016 0.000 2.885 197 H HA 0.358 4.692 4.556 -0.370 0.000 0.260 197 H C -0.006 175.304 175.328 -0.030 0.000 0.985 197 H CA 0.227 56.265 56.048 -0.016 0.000 1.210 197 H CB 1.723 31.476 29.762 -0.015 0.000 1.466 197 H HN 0.226 nan 8.280 nan 0.000 0.493 198 E N 0.063 120.296 120.200 0.054 0.000 2.446 198 E HA 0.723 4.851 4.350 -0.370 0.000 0.276 198 E C -1.244 175.299 176.600 -0.096 0.000 0.969 198 E CA -0.916 55.467 56.400 -0.029 0.000 0.800 198 E CB 3.219 32.896 29.700 -0.038 0.000 1.341 198 E HN 0.176 nan 8.360 nan 0.000 0.460 199 A N 0.495 123.196 122.820 -0.199 0.000 2.606 199 A HA 0.630 4.728 4.320 -0.370 0.000 0.293 199 A C -1.163 176.142 177.584 -0.464 0.000 1.082 199 A CA -0.697 51.130 52.037 -0.350 0.000 0.685 199 A CB 1.880 20.593 19.000 -0.477 0.000 1.284 199 A HN 0.381 nan 8.150 nan 0.000 0.408 200 T N 2.047 116.301 114.554 -0.499 0.000 2.744 200 T HA 0.532 4.660 4.350 -0.370 0.000 0.291 200 T C -0.393 173.972 174.700 -0.558 0.000 0.957 200 T CA 0.011 61.848 62.100 -0.440 0.000 1.002 200 T CB 0.159 68.866 68.868 -0.268 0.000 0.919 200 T HN 0.409 nan 8.240 nan 0.000 0.468 201 L N 3.981 124.866 121.223 -0.564 0.000 2.280 201 L HA 0.532 4.650 4.340 -0.370 0.000 0.287 201 L C 0.416 177.153 176.870 -0.221 0.000 1.023 201 L CA -0.674 53.886 54.840 -0.467 0.000 0.819 201 L CB 1.183 42.851 42.059 -0.652 0.000 1.212 201 L HN 0.423 nan 8.230 nan 0.000 0.420 202 R N 2.963 123.460 120.500 -0.004 0.000 2.387 202 R HA 0.411 4.529 4.340 -0.370 0.000 0.314 202 R C -1.177 175.265 176.300 0.236 0.000 0.958 202 R CA -0.444 55.690 56.100 0.056 0.000 0.846 202 R CB 1.633 31.790 30.300 -0.239 0.000 1.147 202 R HN 0.645 nan 8.270 nan 0.000 0.447 203 c N 6.590 125.372 118.600 0.303 0.000 2.255 203 c HA 0.514 4.862 4.570 -0.370 0.000 0.326 203 c C -0.979 173.120 174.090 0.014 0.000 1.258 203 c CA -0.632 55.791 56.329 0.157 0.000 1.676 203 c CB -0.662 41.815 42.510 -0.054 0.000 2.314 203 c HN 0.870 nan 8.230 nan 0.000 0.509 204 W N 4.248 125.531 121.300 -0.027 0.000 2.469 204 W HA 0.615 5.051 4.660 -0.373 0.000 0.320 204 W C -0.026 176.561 176.519 0.114 0.000 1.086 204 W CA -0.366 56.998 57.345 0.032 0.000 1.211 204 W CB 1.457 30.765 29.460 -0.253 0.000 1.298 204 W HN 0.879 nan 8.180 nan 0.000 0.525 205 A N 4.683 127.782 122.820 0.466 0.000 2.357 205 A HA 0.837 4.935 4.320 -0.370 0.000 0.295 205 A C -1.405 176.570 177.584 0.652 0.000 1.121 205 A CA -0.558 51.730 52.037 0.419 0.000 0.742 205 A CB 0.533 19.632 19.000 0.165 0.000 1.181 205 A HN 0.670 nan 8.150 nan 0.000 0.454 206 L N 1.011 122.558 121.223 0.540 0.000 2.333 206 L HA 0.568 4.686 4.340 -0.370 0.000 0.263 206 L C 0.648 177.687 176.870 0.280 0.000 1.014 206 L CA -0.948 54.131 54.840 0.399 0.000 0.820 206 L CB 2.018 44.262 42.059 0.308 0.000 1.352 206 L HN 0.827 nan 8.230 nan 0.000 0.421 207 S N 0.876 116.630 115.700 0.091 0.000 3.581 207 S HA -0.212 4.036 4.470 -0.370 0.000 0.354 207 S C -0.358 174.309 174.600 0.112 0.000 1.059 207 S CA 0.880 59.107 58.200 0.046 0.000 1.060 207 S CB -1.795 61.449 63.200 0.072 0.000 0.908 207 S HN 0.537 nan 8.310 nan 0.000 0.475 208 F N -0.888 119.144 119.950 0.137 0.000 2.470 208 F HA 0.869 5.173 4.527 -0.372 0.000 0.329 208 F C -0.485 175.530 175.800 0.358 0.000 1.072 208 F CA -1.631 56.420 58.000 0.085 0.000 0.989 208 F CB 0.812 39.683 39.000 -0.215 0.000 1.193 208 F HN 0.075 nan 8.300 nan 0.000 0.481 209 Y N 2.586 123.169 120.300 0.472 0.000 2.482 209 Y HA 0.541 4.862 4.550 -0.381 0.000 0.334 209 Y C -2.985 173.227 175.900 0.521 0.000 1.091 209 Y CA -2.338 56.063 58.100 0.502 0.000 1.027 209 Y CB 2.392 41.052 38.460 0.334 0.000 1.306 209 Y HN 0.466 nan 8.280 nan 0.000 0.446 210 P HA 0.296 nan 4.420 nan 0.000 0.297 210 P C -0.103 177.167 177.300 -0.049 0.000 1.303 210 P CA 0.477 63.160 63.100 -0.696 0.000 0.753 210 P CB 0.709 32.029 31.700 -0.634 0.000 1.281 211 A N -1.073 121.489 122.820 -0.430 0.000 1.969 211 A HA -0.116 3.982 4.320 -0.370 0.000 0.218 211 A C 1.046 178.612 177.584 -0.030 0.000 1.169 211 A CA 1.088 52.853 52.037 -0.453 0.000 0.635 211 A CB -1.314 17.022 19.000 -1.107 0.000 0.810 211 A HN 0.570 nan 8.150 nan 0.000 0.445 212 E N 0.008 120.119 120.200 -0.148 0.000 2.606 212 E HA 0.275 4.403 4.350 -0.370 0.000 0.248 212 E C -0.523 176.005 176.600 -0.120 0.000 1.005 212 E CA 0.604 56.915 56.400 -0.148 0.000 0.946 212 E CB -0.245 29.332 29.700 -0.205 0.000 0.928 212 E HN 0.421 nan 8.360 nan 0.000 0.494 213 I N 3.161 123.665 120.570 -0.111 0.000 2.882 213 I HA 0.295 4.243 4.170 -0.370 0.000 0.298 213 I C -1.325 174.717 176.117 -0.125 0.000 1.462 213 I CA -0.451 60.764 61.300 -0.142 0.000 1.000 213 I CB 2.307 40.100 38.000 -0.346 0.000 1.340 213 I HN 0.404 nan 8.210 nan 0.000 0.462 214 T N 6.675 121.160 114.554 -0.115 0.000 2.847 214 T HA 0.551 4.679 4.350 -0.370 0.000 0.291 214 T C -0.820 173.829 174.700 -0.085 0.000 0.998 214 T CA -0.355 61.693 62.100 -0.087 0.000 0.967 214 T CB 0.941 69.768 68.868 -0.068 0.000 0.954 214 T HN 0.250 nan 8.240 nan 0.000 0.441 215 L N 4.338 125.514 121.223 -0.078 0.000 2.319 215 L HA 0.671 4.789 4.340 -0.370 0.000 0.281 215 L C 0.223 177.063 176.870 -0.049 0.000 1.005 215 L CA -0.699 54.091 54.840 -0.082 0.000 0.828 215 L CB 1.708 43.718 42.059 -0.082 0.000 1.227 215 L HN 0.744 nan 8.230 nan 0.000 0.415 216 T N -1.918 112.602 114.554 -0.057 0.000 2.909 216 T HA 0.539 4.667 4.350 -0.370 0.000 0.299 216 T C -1.199 173.507 174.700 0.010 0.000 1.073 216 T CA -0.720 61.395 62.100 0.024 0.000 0.999 216 T CB 1.509 70.400 68.868 0.039 0.000 1.098 216 T HN 0.351 nan 8.240 nan 0.000 0.477 217 W N 0.968 122.356 121.300 0.147 0.000 2.551 217 W HA 0.614 5.051 4.660 -0.372 0.000 0.330 217 W C 0.124 176.762 176.519 0.200 0.000 1.063 217 W CA -0.532 56.931 57.345 0.197 0.000 1.222 217 W CB 1.851 31.423 29.460 0.187 0.000 1.349 217 W HN 0.644 nan 8.180 nan 0.000 0.536 218 Q N 2.695 122.822 119.800 0.544 0.000 2.372 218 Q HA 0.415 4.533 4.340 -0.370 0.000 0.273 218 Q C -0.774 175.337 176.000 0.184 0.000 1.078 218 Q CA -1.244 54.747 55.803 0.313 0.000 0.806 218 Q CB 3.037 31.944 28.738 0.281 0.000 1.332 218 Q HN 0.341 nan 8.270 nan 0.000 0.435 219 R N 2.257 122.739 120.500 -0.031 0.000 2.310 219 R HA 0.162 4.279 4.340 -0.370 0.000 0.324 219 R C -1.033 175.181 176.300 -0.143 0.000 0.955 219 R CA -0.096 55.819 56.100 -0.309 0.000 0.830 219 R CB 0.529 30.519 30.300 -0.516 0.000 1.154 219 R HN 0.682 nan 8.270 nan 0.000 0.458 220 D N 3.527 123.865 120.400 -0.103 0.000 2.811 220 D HA -0.189 4.229 4.640 -0.370 0.000 0.231 220 D C 0.754 177.052 176.300 -0.004 0.000 1.157 220 D CA 2.002 55.979 54.000 -0.037 0.000 0.716 220 D CB -1.046 39.725 40.800 -0.049 0.000 1.077 220 D HN 1.064 nan 8.370 nan 0.000 0.428 221 G N -0.756 108.061 108.800 0.027 0.000 2.157 221 G HA2 -0.327 3.411 3.960 -0.370 0.000 0.248 221 G HA3 -0.327 3.411 3.960 -0.370 0.000 0.248 221 G C -0.017 174.887 174.900 0.006 0.000 0.979 221 G CA 0.334 45.453 45.100 0.032 0.000 0.650 221 G HN 0.479 nan 8.290 nan 0.000 0.529 222 E N 0.963 121.166 120.200 0.004 0.000 2.158 222 E HA 0.426 4.554 4.350 -0.370 0.000 0.271 222 E C -0.890 175.724 176.600 0.025 0.000 0.911 222 E CA -0.860 55.540 56.400 0.000 0.000 0.767 222 E CB 0.984 30.679 29.700 -0.008 0.000 1.120 222 E HN 0.335 nan 8.360 nan 0.000 0.405 223 D N 2.557 122.970 120.400 0.021 0.000 2.455 223 D HA -0.033 4.385 4.640 -0.370 0.000 0.241 223 D C 0.151 176.495 176.300 0.073 0.000 1.138 223 D CA 0.384 54.415 54.000 0.051 0.000 0.877 223 D CB 0.614 41.426 40.800 0.020 0.000 1.187 223 D HN 0.161 nan 8.370 nan 0.000 0.451 224 Q N 1.733 121.610 119.800 0.128 0.000 2.375 224 Q HA 0.076 4.193 4.340 -0.370 0.000 0.316 224 Q C 0.875 176.940 176.000 0.108 0.000 0.927 224 Q CA -0.070 55.808 55.803 0.125 0.000 1.029 224 Q CB 0.157 29.009 28.738 0.189 0.000 1.202 224 Q HN 0.491 nan 8.270 nan 0.000 0.431 225 T N 1.471 116.071 114.554 0.076 0.000 2.649 225 T HA -0.256 3.872 4.350 -0.370 0.000 0.268 225 T C 1.434 176.162 174.700 0.046 0.000 1.036 225 T CA 2.016 64.149 62.100 0.056 0.000 1.157 225 T CB 0.030 68.916 68.868 0.030 0.000 0.861 225 T HN 0.584 nan 8.240 nan 0.000 0.445 226 Q N 0.243 120.066 119.800 0.038 0.000 2.222 226 Q HA 0.179 4.297 4.340 -0.370 0.000 0.206 226 Q C -0.080 175.937 176.000 0.029 0.000 0.877 226 Q CA 0.197 56.016 55.803 0.027 0.000 0.958 226 Q CB 0.444 29.192 28.738 0.017 0.000 1.075 226 Q HN 0.376 nan 8.270 nan 0.000 0.483 227 D N 1.769 122.195 120.400 0.045 0.000 2.582 227 D HA 0.065 4.483 4.640 -0.370 0.000 0.246 227 D C -0.454 175.867 176.300 0.036 0.000 1.334 227 D CA 0.265 54.288 54.000 0.038 0.000 0.805 227 D CB 1.388 42.218 40.800 0.051 0.000 1.087 227 D HN 0.309 nan 8.370 nan 0.000 0.499 228 T N -1.953 112.635 114.554 0.057 0.000 2.861 228 T HA 0.393 4.521 4.350 -0.370 0.000 0.287 228 T C -0.294 174.443 174.700 0.062 0.000 1.003 228 T CA -0.784 61.359 62.100 0.072 0.000 0.977 228 T CB 2.877 71.861 68.868 0.193 0.000 0.996 228 T HN -0.147 nan 8.240 nan 0.000 0.448 229 E N 3.201 123.442 120.200 0.069 0.000 2.105 229 E HA 0.379 4.507 4.350 -0.370 0.000 0.285 229 E C -0.897 175.711 176.600 0.014 0.000 1.055 229 E CA -0.539 55.895 56.400 0.057 0.000 0.843 229 E CB 0.503 30.273 29.700 0.118 0.000 1.067 229 E HN 0.587 nan 8.360 nan 0.000 0.398 230 L N 4.877 126.045 121.223 -0.092 0.000 2.334 230 L HA 0.433 4.551 4.340 -0.370 0.000 0.275 230 L C -0.269 176.360 176.870 -0.401 0.000 1.036 230 L CA -1.020 53.692 54.840 -0.214 0.000 0.807 230 L CB 1.743 43.730 42.059 -0.119 0.000 1.231 230 L HN 0.431 nan 8.230 nan 0.000 0.438 231 V N -0.346 119.180 119.914 -0.647 0.000 2.667 231 V HA 0.453 4.351 4.120 -0.370 0.000 0.308 231 V C -0.128 175.749 176.094 -0.361 0.000 1.048 231 V CA -0.970 60.957 62.300 -0.623 0.000 0.928 231 V CB 1.624 32.808 31.823 -1.064 0.000 1.004 231 V HN 0.826 nan 8.190 nan 0.000 0.444 232 E N 2.007 122.068 120.200 -0.231 0.000 2.414 232 E HA 0.115 4.243 4.350 -0.370 0.000 0.263 232 E C -0.056 176.489 176.600 -0.092 0.000 1.000 232 E CA -0.256 56.065 56.400 -0.132 0.000 0.914 232 E CB 0.594 30.239 29.700 -0.091 0.000 0.948 232 E HN 0.882 nan 8.360 nan 0.000 0.444 233 T N 5.319 119.855 114.554 -0.029 0.000 2.905 233 T HA 0.030 4.157 4.350 -0.370 0.000 0.299 233 T C 0.108 174.875 174.700 0.111 0.000 1.024 233 T CA 0.300 62.447 62.100 0.078 0.000 1.151 233 T CB 0.077 69.004 68.868 0.100 0.000 0.987 233 T HN 0.471 nan 8.240 nan 0.000 0.535 234 R N 2.883 123.490 120.500 0.179 0.000 2.750 234 R HA 0.601 4.719 4.340 -0.370 0.000 0.281 234 R C -3.288 173.142 176.300 0.215 0.000 0.972 234 R CA -2.546 53.657 56.100 0.172 0.000 0.912 234 R CB 1.432 31.791 30.300 0.098 0.000 1.187 234 R HN 0.261 nan 8.270 nan 0.000 0.464 235 P HA 0.110 nan 4.420 nan 0.000 0.281 235 P C -0.070 177.149 177.300 -0.136 0.000 1.252 235 P CA -0.218 62.793 63.100 -0.150 0.000 0.778 235 P CB 1.690 33.322 31.700 -0.113 0.000 0.895 236 A N 3.237 125.922 122.820 -0.225 0.000 2.016 236 A HA 0.276 4.374 4.320 -0.370 0.000 0.217 236 A C 1.666 179.186 177.584 -0.107 0.000 1.162 236 A CA 1.471 53.436 52.037 -0.119 0.000 0.662 236 A CB -1.248 17.678 19.000 -0.123 0.000 0.812 236 A HN 0.688 nan 8.150 nan 0.000 0.450 237 G N -0.278 108.428 108.800 -0.156 0.000 2.201 237 G HA2 -0.227 3.511 3.960 -0.370 0.000 0.212 237 G HA3 -0.227 3.511 3.960 -0.370 0.000 0.212 237 G C 0.255 175.089 174.900 -0.110 0.000 0.994 237 G CA 0.744 45.777 45.100 -0.112 0.000 0.644 237 G HN 0.826 nan 8.290 nan 0.000 0.508 238 D N -0.320 120.001 120.400 -0.132 0.000 2.501 238 D HA 0.443 4.861 4.640 -0.370 0.000 0.224 238 D C 1.608 177.830 176.300 -0.130 0.000 1.202 238 D CA 0.464 54.400 54.000 -0.106 0.000 0.829 238 D CB -0.221 40.532 40.800 -0.079 0.000 1.023 238 D HN 1.538 nan 8.370 nan 0.000 0.499 239 G N 0.302 108.986 108.800 -0.193 0.000 2.194 239 G HA2 -0.250 3.488 3.960 -0.370 0.000 0.236 239 G HA3 -0.250 3.488 3.960 -0.370 0.000 0.236 239 G C 0.489 175.237 174.900 -0.253 0.000 0.987 239 G CA 0.378 45.359 45.100 -0.198 0.000 0.635 239 G HN 0.813 nan 8.290 nan 0.000 0.520 240 T N -1.387 112.987 114.554 -0.300 0.000 2.936 240 T HA 0.810 4.938 4.350 -0.370 0.000 0.282 240 T C -0.153 174.177 174.700 -0.617 0.000 1.003 240 T CA -0.772 61.178 62.100 -0.251 0.000 1.005 240 T CB 2.163 70.962 68.868 -0.115 0.000 1.097 240 T HN 0.398 nan 8.240 nan 0.000 0.532 241 F N -0.282 119.402 119.950 -0.444 0.000 2.598 241 F HA 0.629 4.899 4.527 -0.427 0.000 0.327 241 F C 0.500 175.764 175.800 -0.894 0.000 1.057 241 F CA -1.024 56.614 58.000 -0.603 0.000 0.957 241 F CB 2.318 41.001 39.000 -0.528 0.000 1.278 241 F HN 0.565 nan 8.300 nan 0.000 0.484 242 Q N 0.836 120.565 119.800 -0.118 0.000 2.484 242 Q HA 0.672 4.790 4.340 -0.370 0.000 0.285 242 Q C -1.445 174.789 176.000 0.389 0.000 1.097 242 Q CA -1.343 54.578 55.803 0.197 0.000 0.802 242 Q CB 3.687 32.584 28.738 0.264 0.000 1.444 242 Q HN 0.520 nan 8.270 nan 0.000 0.429 243 K N 1.205 121.869 120.400 0.440 0.000 2.622 243 K HA 0.351 4.449 4.320 -0.370 0.000 0.273 243 K C -2.155 174.506 176.600 0.103 0.000 0.957 243 K CA -0.544 55.845 56.287 0.170 0.000 0.861 243 K CB 1.587 34.208 32.500 0.203 0.000 1.405 243 K HN 0.774 nan 8.250 nan 0.000 0.406 244 W N 1.243 122.439 121.300 -0.174 0.000 3.107 244 W HA 0.801 5.244 4.660 -0.361 0.000 0.331 244 W C -1.920 174.486 176.519 -0.188 0.000 1.204 244 W CA -1.033 56.107 57.345 -0.342 0.000 1.184 244 W CB 1.371 30.261 29.460 -0.949 0.000 1.421 244 W HN 0.668 nan 8.180 nan 0.000 0.544 245 A N 1.753 124.768 122.820 0.324 0.000 2.330 245 A HA 0.852 4.950 4.320 -0.370 0.000 0.313 245 A C -1.044 176.950 177.584 0.683 0.000 1.124 245 A CA -0.538 51.744 52.037 0.409 0.000 0.774 245 A CB 1.130 20.310 19.000 0.301 0.000 1.198 245 A HN 1.163 nan 8.150 nan 0.000 0.465 246 A N 1.402 124.530 122.820 0.514 0.000 2.355 246 A HA 0.851 4.949 4.320 -0.370 0.000 0.324 246 A C -0.843 176.654 177.584 -0.145 0.000 1.117 246 A CA -0.656 51.489 52.037 0.179 0.000 0.785 246 A CB 1.609 20.689 19.000 0.132 0.000 1.254 246 A HN 2.004 nan 8.150 nan 0.000 0.453 247 V N 2.018 121.617 119.914 -0.525 0.000 2.925 247 V HA 0.593 4.491 4.120 -0.370 0.000 0.311 247 V C -1.068 174.697 176.094 -0.549 0.000 1.104 247 V CA -0.512 61.437 62.300 -0.585 0.000 0.954 247 V CB 2.270 33.529 31.823 -0.940 0.000 1.022 247 V HN 0.796 nan 8.190 nan 0.000 0.427 248 V N 6.456 126.141 119.914 -0.382 0.000 2.406 248 V HA 0.448 4.346 4.120 -0.370 0.000 0.272 248 V C -0.179 175.681 176.094 -0.390 0.000 1.043 248 V CA -0.245 61.856 62.300 -0.332 0.000 0.915 248 V CB 1.394 33.106 31.823 -0.185 0.000 0.988 248 V HN 0.629 nan 8.190 nan 0.000 0.466 249 V N 7.955 127.602 119.914 -0.446 0.000 2.409 249 V HA 0.384 4.282 4.120 -0.370 0.000 0.291 249 V C -2.358 173.633 176.094 -0.171 0.000 1.020 249 V CA -2.134 59.911 62.300 -0.423 0.000 0.848 249 V CB 1.910 33.351 31.823 -0.636 0.000 0.990 249 V HN 0.708 nan 8.190 nan 0.000 0.430 250 P HA 0.144 nan 4.420 nan 0.000 0.268 250 P C -0.019 177.297 177.300 0.026 0.000 1.205 250 P CA 0.043 63.151 63.100 0.014 0.000 0.771 250 P CB 0.408 32.141 31.700 0.056 0.000 0.858 251 S N 2.168 117.884 115.700 0.027 0.000 2.626 251 S HA 0.249 4.496 4.470 -0.370 0.000 0.303 251 S C 1.509 176.136 174.600 0.045 0.000 1.256 251 S CA 1.281 59.497 58.200 0.026 0.000 1.069 251 S CB -0.911 62.287 63.200 -0.002 0.000 0.807 251 S HN 0.931 nan 8.310 nan 0.000 0.500 252 G N 2.972 111.807 108.800 0.058 0.000 2.136 252 G HA2 -0.240 3.498 3.960 -0.370 0.000 0.242 252 G HA3 -0.240 3.498 3.960 -0.370 0.000 0.242 252 G C 0.228 175.185 174.900 0.095 0.000 0.989 252 G CA 0.306 45.447 45.100 0.069 0.000 0.682 252 G HN 0.704 nan 8.290 nan 0.000 0.522 253 Q N -1.186 118.688 119.800 0.123 0.000 2.164 253 Q HA 0.240 4.358 4.340 -0.370 0.000 0.226 253 Q C 1.700 177.865 176.000 0.275 0.000 0.813 253 Q CA 0.118 56.031 55.803 0.183 0.000 0.978 253 Q CB 0.422 29.290 28.738 0.217 0.000 1.149 253 Q HN 0.456 nan 8.270 nan 0.000 0.489 254 E N 1.809 122.139 120.200 0.217 0.000 2.147 254 E HA -0.264 3.864 4.350 -0.370 0.000 0.199 254 E C 2.025 178.834 176.600 0.350 0.000 1.005 254 E CA 1.670 58.227 56.400 0.262 0.000 0.810 254 E CB 0.032 29.896 29.700 0.273 0.000 0.736 254 E HN 0.359 nan 8.360 nan 0.000 0.460 255 Q N 0.679 120.638 119.800 0.265 0.000 2.291 255 Q HA -0.151 3.967 4.340 -0.370 0.000 0.206 255 Q C 1.587 177.706 176.000 0.199 0.000 0.976 255 Q CA 1.292 57.224 55.803 0.214 0.000 0.875 255 Q CB -0.256 28.567 28.738 0.142 0.000 0.927 255 Q HN 0.318 nan 8.270 nan 0.000 0.450 256 R N -0.592 120.028 120.500 0.199 0.000 2.189 256 R HA 0.055 4.173 4.340 -0.370 0.000 0.218 256 R C 0.109 176.415 176.300 0.010 0.000 1.074 256 R CA 0.401 56.531 56.100 0.050 0.000 0.991 256 R CB -0.009 30.244 30.300 -0.080 0.000 0.883 256 R HN 0.216 nan 8.270 nan 0.000 0.457 257 Y N 0.734 121.148 120.300 0.190 0.000 2.310 257 Y HA 0.192 4.520 4.550 -0.371 0.000 0.326 257 Y C 0.585 176.731 175.900 0.410 0.000 1.151 257 Y CA -0.473 57.812 58.100 0.309 0.000 1.195 257 Y CB 1.680 40.277 38.460 0.228 0.000 1.210 257 Y HN -0.104 nan 8.280 nan 0.000 0.483 258 T N -0.643 114.235 114.554 0.540 0.000 2.921 258 T HA 0.416 4.544 4.350 -0.370 0.000 0.297 258 T C -1.021 173.571 174.700 -0.180 0.000 1.013 258 T CA -0.872 61.323 62.100 0.159 0.000 0.990 258 T CB 0.789 69.647 68.868 -0.017 0.000 1.023 258 T HN 0.798 nan 8.240 nan 0.000 0.447 259 c N 4.741 122.917 118.600 -0.707 0.000 2.350 259 c HA 0.591 4.939 4.570 -0.370 0.000 0.348 259 c C -0.257 173.409 174.090 -0.706 0.000 1.260 259 c CA -0.320 55.389 56.329 -1.033 0.000 1.966 259 c CB -0.777 40.913 42.510 -1.367 0.000 2.380 259 c HN 0.992 nan 8.230 nan 0.000 0.535 260 H N 4.432 123.316 119.070 -0.310 0.000 2.505 260 H HA 0.500 4.834 4.556 -0.371 0.000 0.338 260 H C -0.812 174.422 175.328 -0.156 0.000 1.057 260 H CA -0.325 55.622 56.048 -0.168 0.000 1.202 260 H CB 1.731 31.431 29.762 -0.103 0.000 1.466 260 H HN 0.519 nan 8.280 nan 0.000 0.499 261 V N 4.278 124.173 119.914 -0.032 0.000 2.409 261 V HA 0.232 4.129 4.120 -0.370 0.000 0.291 261 V C -0.275 175.807 176.094 -0.019 0.000 1.020 261 V CA -0.783 61.486 62.300 -0.052 0.000 0.848 261 V CB 1.784 33.564 31.823 -0.071 0.000 0.990 261 V HN 0.724 nan 8.190 nan 0.000 0.430 262 Q N 3.463 123.246 119.800 -0.029 0.000 2.330 262 Q HA 0.714 4.832 4.340 -0.370 0.000 0.269 262 Q C -1.142 174.859 176.000 0.002 0.000 1.022 262 Q CA -0.654 55.140 55.803 -0.014 0.000 0.796 262 Q CB 2.716 31.436 28.738 -0.031 0.000 1.271 262 Q HN 0.893 nan 8.270 nan 0.000 0.450 263 H N -0.134 118.882 119.070 -0.090 0.000 3.079 263 H HA 0.080 4.411 4.556 -0.375 0.000 0.356 263 H C 0.002 175.304 175.328 -0.043 0.000 1.221 263 H CA -0.408 55.581 56.048 -0.098 0.000 1.185 263 H CB 1.814 31.495 29.762 -0.135 0.000 1.882 263 H HN 0.741 nan 8.280 nan 0.000 0.543 264 E N 2.191 122.119 120.200 -0.453 0.000 2.209 264 E HA -0.105 4.023 4.350 -0.370 0.000 0.196 264 E C 1.414 178.047 176.600 0.056 0.000 0.993 264 E CA 1.367 57.656 56.400 -0.185 0.000 0.819 264 E CB -0.280 29.270 29.700 -0.250 0.000 0.745 264 E HN 0.789 nan 8.360 nan 0.000 0.477 265 G N 0.300 109.310 108.800 0.350 0.000 2.920 265 G HA2 0.059 3.797 3.960 -0.370 0.000 0.208 265 G HA3 0.059 3.797 3.960 -0.370 0.000 0.208 265 G C 0.371 175.386 174.900 0.191 0.000 1.159 265 G CA -0.219 45.069 45.100 0.313 0.000 0.784 265 G HN 0.061 nan 8.290 nan 0.000 0.535 266 L N 0.657 121.976 121.223 0.160 0.000 2.272 266 L HA 0.299 4.417 4.340 -0.370 0.000 0.289 266 L C -1.223 175.683 176.870 0.060 0.000 1.032 266 L CA -1.872 53.024 54.840 0.093 0.000 0.810 266 L CB 2.182 44.289 42.059 0.079 0.000 1.205 266 L HN -0.095 nan 8.230 nan 0.000 0.422 267 P HA -0.166 nan 4.420 nan 0.000 0.216 267 P C -0.468 176.848 177.300 0.027 0.000 1.154 267 P CA 1.444 64.565 63.100 0.035 0.000 0.865 267 P CB 0.085 31.803 31.700 0.031 0.000 0.789 268 K N -2.602 117.814 120.400 0.027 0.000 2.508 268 K HA 0.466 4.564 4.320 -0.370 0.000 0.260 268 K C -3.326 173.288 176.600 0.024 0.000 0.949 268 K CA -2.579 53.721 56.287 0.021 0.000 0.834 268 K CB 0.296 32.807 32.500 0.019 0.000 1.365 268 K HN -0.273 nan 8.250 nan 0.000 0.437 269 P HA 0.085 nan 4.420 nan 0.000 0.265 269 P C -0.441 176.875 177.300 0.027 0.000 1.187 269 P CA -0.031 63.085 63.100 0.026 0.000 0.766 269 P CB 0.375 32.094 31.700 0.032 0.000 0.820 270 L N 2.418 123.649 121.223 0.013 0.000 2.357 270 L HA 0.374 4.492 4.340 -0.370 0.000 0.273 270 L C 0.504 177.345 176.870 -0.048 0.000 1.080 270 L CA -0.027 54.806 54.840 -0.012 0.000 0.803 270 L CB 0.970 43.016 42.059 -0.022 0.000 1.174 270 L HN 0.295 nan 8.230 nan 0.000 0.443 271 T N 4.216 118.723 114.554 -0.078 0.000 2.833 271 T HA 0.546 4.674 4.350 -0.370 0.000 0.297 271 T C -0.352 174.248 174.700 -0.167 0.000 1.015 271 T CA -0.416 61.565 62.100 -0.198 0.000 0.963 271 T CB 0.603 69.403 68.868 -0.114 0.000 0.955 271 T HN 0.252 nan 8.240 nan 0.000 0.449 272 L N 4.333 125.421 121.223 -0.226 0.000 2.334 272 L HA 0.803 4.920 4.340 -0.370 0.000 0.276 272 L C 0.214 177.047 176.870 -0.061 0.000 1.014 272 L CA -1.203 53.570 54.840 -0.112 0.000 0.815 272 L CB 1.613 43.618 42.059 -0.090 0.000 1.268 272 L HN 0.582 nan 8.230 nan 0.000 0.428 273 R N 1.096 121.633 120.500 0.062 0.000 2.668 273 R HA 0.341 4.459 4.340 -0.370 0.000 0.272 273 R C -1.593 174.861 176.300 0.258 0.000 1.019 273 R CA -0.825 55.394 56.100 0.198 0.000 0.894 273 R CB 1.596 31.990 30.300 0.156 0.000 1.228 273 R HN 0.651 nan 8.270 nan 0.000 0.460 274 W N 4.696 126.105 121.300 0.183 0.000 2.419 274 W HA 0.149 4.586 4.660 -0.371 0.000 0.312 274 W C -0.817 175.755 176.519 0.087 0.000 1.323 274 W CA 0.763 58.191 57.345 0.138 0.000 1.293 274 W CB 0.712 30.273 29.460 0.169 0.000 1.324 274 W HN 0.930 nan 8.180 nan 0.000 0.512 275 E N 0.000 120.006 120.200 -0.323 0.000 2.725 275 E HA 0.000 4.128 4.350 -0.370 0.000 0.291 275 E CA 0.000 56.273 56.400 -0.211 0.000 0.976 275 E CB 0.000 29.663 29.700 -0.063 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440