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 2hzs_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQQLSLFGSI GDDGYDLLIS TLTTISGNPP LLYNSLCTVW KPNPSYDVEN DATA SEQUENCE VNSRNQLVEP NRIKLSKEVP FSYLIDEXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDDIIDVDMD DATA SEQUENCE ASPAPSNESC SPWSLQISDI PAAGNNRSVS MQTIAETIIL SSAGKNSSVS DATA SEQUENCE SLMNGLGYVF EFQYLTIGVK FFMKHGLILE LQKIWQIEEA GNSQITSGGF DATA SEQUENCE LLKAYINVSR GTDIDRINYT ETVLMNLKKE LQGYIELSVP DRQSMDSRV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.127 176.094 0.055 0.000 1.182 2 V CA 0.000 62.330 62.300 0.050 0.000 1.235 2 V CB 0.000 31.857 31.823 0.056 0.000 1.184 3 Q N 4.155 123.992 119.800 0.063 0.000 2.325 3 Q HA 0.438 4.778 4.340 0.000 0.000 0.262 3 Q C -0.751 175.301 176.000 0.087 0.000 0.968 3 Q CA -0.188 55.656 55.803 0.068 0.000 0.877 3 Q CB 1.967 30.743 28.738 0.063 0.000 1.253 3 Q HN 0.779 nan 8.270 nan 0.000 0.448 4 Q N 3.371 123.225 119.800 0.091 0.000 2.372 4 Q HA 0.370 4.710 4.340 0.000 0.000 0.259 4 Q C -1.308 174.766 176.000 0.124 0.000 0.993 4 Q CA -0.660 55.215 55.803 0.119 0.000 0.854 4 Q CB 0.681 29.473 28.738 0.090 0.000 1.231 4 Q HN 0.385 nan 8.270 nan 0.000 0.462 5 L N 3.242 124.545 121.223 0.132 0.000 2.292 5 L HA 0.531 4.872 4.340 0.000 0.000 0.284 5 L C -0.144 176.805 176.870 0.131 0.000 1.065 5 L CA 0.309 55.216 54.840 0.111 0.000 0.806 5 L CB 1.546 43.653 42.059 0.079 0.000 1.175 5 L HN 0.769 nan 8.230 nan 0.000 0.431 6 S N 3.151 118.927 115.700 0.127 0.000 2.671 6 S HA 0.912 5.383 4.470 0.000 0.000 0.277 6 S C -1.150 173.509 174.600 0.097 0.000 1.165 6 S CA -0.937 57.320 58.200 0.094 0.000 0.822 6 S CB 1.485 64.737 63.200 0.087 0.000 1.150 6 S HN 0.362 nan 8.310 nan 0.000 0.479 7 L N 0.644 121.853 121.223 -0.023 0.000 2.466 7 L HA 0.688 5.029 4.340 0.000 0.000 0.258 7 L C -1.653 175.174 176.870 -0.073 0.000 0.973 7 L CA -0.556 54.327 54.840 0.073 0.000 0.826 7 L CB 1.950 44.024 42.059 0.025 0.000 1.372 7 L HN 0.720 nan 8.230 nan 0.000 0.409 8 F N -0.177 119.793 119.950 0.034 0.000 2.639 8 F HA 0.941 5.468 4.527 0.000 0.000 0.339 8 F C 0.727 176.537 175.800 0.017 0.000 1.071 8 F CA -0.519 57.502 58.000 0.035 0.000 0.994 8 F CB 2.241 41.260 39.000 0.032 0.000 1.341 8 F HN 0.467 nan 8.300 nan 0.000 0.498 9 G N -0.395 108.539 108.800 0.222 0.000 2.490 9 G HA2 0.590 4.550 3.960 0.000 0.000 0.308 9 G HA3 0.590 4.550 3.960 0.000 0.000 0.308 9 G C -1.723 173.243 174.900 0.109 0.000 1.286 9 G CA -0.302 44.863 45.100 0.109 0.000 0.825 9 G HN 1.108 nan 8.290 nan 0.000 0.479 10 S N -1.723 114.014 115.700 0.062 0.000 2.595 10 S HA 0.745 5.215 4.470 0.000 0.000 0.270 10 S C -1.473 173.162 174.600 0.058 0.000 1.145 10 S CA -0.352 57.897 58.200 0.083 0.000 0.825 10 S CB 1.431 64.675 63.200 0.073 0.000 1.107 10 S HN 2.017 nan 8.310 nan 0.000 0.461 11 I N -1.207 119.434 120.570 0.119 0.000 2.692 11 I HA 0.845 5.015 4.170 0.000 0.000 0.293 11 I C 0.243 176.477 176.117 0.195 0.000 1.200 11 I CA -0.741 60.630 61.300 0.118 0.000 1.036 11 I CB 1.405 39.465 38.000 0.100 0.000 1.258 11 I HN 0.947 nan 8.210 nan 0.000 0.421 12 G N 2.124 111.011 108.800 0.144 0.000 2.569 12 G HA2 0.203 4.163 3.960 0.000 0.000 0.249 12 G HA3 0.203 4.163 3.960 0.000 0.000 0.249 12 G C 0.289 175.326 174.900 0.229 0.000 1.216 12 G CA -0.291 44.892 45.100 0.139 0.000 0.845 12 G HN 0.805 nan 8.290 nan 0.000 0.568 13 D N 0.514 121.039 120.400 0.208 0.000 2.239 13 D HA -0.133 4.507 4.640 0.000 0.000 0.202 13 D C 1.578 178.041 176.300 0.272 0.000 0.993 13 D CA 1.209 55.385 54.000 0.294 0.000 0.874 13 D CB 0.154 41.036 40.800 0.137 0.000 0.922 13 D HN 0.434 nan 8.370 nan 0.000 0.464 14 D N 0.047 120.556 120.400 0.183 0.000 2.224 14 D HA -0.058 4.582 4.640 0.000 0.000 0.205 14 D C 2.115 178.513 176.300 0.163 0.000 0.965 14 D CA 0.970 55.062 54.000 0.152 0.000 0.852 14 D CB -0.268 40.596 40.800 0.106 0.000 0.947 14 D HN 0.304 nan 8.370 nan 0.000 0.494 15 G N -0.455 108.451 108.800 0.177 0.000 2.777 15 G HA2 -0.194 3.766 3.960 0.000 0.000 0.211 15 G HA3 -0.194 3.766 3.960 0.000 0.000 0.211 15 G C 1.331 176.315 174.900 0.141 0.000 1.149 15 G CA -0.163 45.030 45.100 0.154 0.000 0.785 15 G HN 0.169 nan 8.290 nan 0.000 0.536 16 Y N 2.311 122.635 120.300 0.039 0.000 1.993 16 Y HA -0.276 4.274 4.550 0.000 0.000 0.267 16 Y C 2.384 178.251 175.900 -0.056 0.000 1.155 16 Y CA 2.336 60.380 58.100 -0.092 0.000 1.105 16 Y CB -0.274 38.111 38.460 -0.125 0.000 0.960 16 Y HN 0.217 nan 8.280 nan 0.000 0.486 17 D N -0.057 120.329 120.400 -0.024 0.000 2.172 17 D HA -0.218 4.422 4.640 0.000 0.000 0.196 17 D C 2.135 178.368 176.300 -0.110 0.000 0.999 17 D CA 1.619 55.561 54.000 -0.096 0.000 0.856 17 D CB -0.659 40.171 40.800 0.050 0.000 0.934 17 D HN 0.401 nan 8.370 nan 0.000 0.453 18 L N 0.246 121.448 121.223 -0.035 0.000 1.973 18 L HA -0.077 4.263 4.340 0.000 0.000 0.208 18 L C 2.169 179.036 176.870 -0.004 0.000 1.073 18 L CA 1.269 56.108 54.840 -0.001 0.000 0.746 18 L CB -0.965 41.133 42.059 0.065 0.000 0.891 18 L HN 0.043 nan 8.230 nan 0.000 0.433 19 L N -0.394 120.850 121.223 0.035 0.000 2.103 19 L HA -0.273 4.067 4.340 0.000 0.000 0.215 19 L C 2.348 179.130 176.870 -0.146 0.000 1.080 19 L CA 1.827 56.664 54.840 -0.004 0.000 0.764 19 L CB -0.731 41.260 42.059 -0.112 0.000 0.890 19 L HN 0.329 nan 8.230 nan 0.000 0.435 20 I N -0.843 119.567 120.570 -0.266 0.000 2.113 20 I HA -0.256 3.914 4.170 0.000 0.000 0.238 20 I C 2.439 178.510 176.117 -0.076 0.000 1.070 20 I CA 1.705 62.876 61.300 -0.215 0.000 1.332 20 I CB -1.372 36.385 38.000 -0.405 0.000 1.044 20 I HN 0.270 nan 8.210 nan 0.000 0.402 21 S N 0.068 115.722 115.700 -0.077 0.000 2.442 21 S HA -0.135 4.335 4.470 0.000 0.000 0.236 21 S C 1.948 176.517 174.600 -0.053 0.000 1.007 21 S CA 1.385 59.563 58.200 -0.037 0.000 0.965 21 S CB -0.260 62.919 63.200 -0.035 0.000 0.773 21 S HN 0.488 nan 8.310 nan 0.000 0.504 22 T N 2.511 117.023 114.554 -0.069 0.000 2.770 22 T HA 0.149 4.499 4.350 0.000 0.000 0.258 22 T C 1.709 176.322 174.700 -0.144 0.000 1.039 22 T CA 0.706 62.765 62.100 -0.067 0.000 1.143 22 T CB -0.324 68.558 68.868 0.025 0.000 0.866 22 T HN 0.255 nan 8.240 nan 0.000 0.428 23 L N 0.945 122.000 121.223 -0.279 0.000 2.187 23 L HA -0.139 4.202 4.340 0.000 0.000 0.213 23 L C 2.775 179.342 176.870 -0.504 0.000 1.100 23 L CA 1.076 55.559 54.840 -0.595 0.000 0.765 23 L CB -0.940 40.385 42.059 -1.223 0.000 0.904 23 L HN 0.317 nan 8.230 nan 0.000 0.437 24 T N -1.292 113.153 114.554 -0.183 0.000 2.788 24 T HA -0.157 4.193 4.350 0.000 0.000 0.268 24 T C 1.897 176.602 174.700 0.007 0.000 1.044 24 T CA 1.888 64.026 62.100 0.063 0.000 1.139 24 T CB -0.102 68.832 68.868 0.111 0.000 0.867 24 T HN 0.355 nan 8.240 nan 0.000 0.454 25 T N 1.972 116.502 114.554 -0.039 0.000 2.942 25 T HA 0.081 4.431 4.350 0.000 0.000 0.265 25 T C 1.863 176.540 174.700 -0.039 0.000 1.062 25 T CA 0.441 62.524 62.100 -0.029 0.000 1.139 25 T CB -0.095 68.752 68.868 -0.034 0.000 0.883 25 T HN 0.199 nan 8.240 nan 0.000 0.468 26 I N 2.246 122.769 120.570 -0.078 0.000 2.353 26 I HA -0.058 4.112 4.170 0.000 0.000 0.248 26 I C 2.655 178.738 176.117 -0.056 0.000 1.119 26 I CA 1.369 62.624 61.300 -0.076 0.000 1.417 26 I CB -1.350 36.582 38.000 -0.113 0.000 1.078 26 I HN 0.316 nan 8.210 nan 0.000 0.421 27 S N -0.198 115.463 115.700 -0.065 0.000 2.486 27 S HA 0.218 4.688 4.470 0.000 0.000 0.220 27 S C 1.810 176.446 174.600 0.060 0.000 1.011 27 S CA 0.645 58.852 58.200 0.011 0.000 0.921 27 S CB 0.440 63.676 63.200 0.060 0.000 0.785 27 S HN 0.528 nan 8.310 nan 0.000 0.517 28 G N 1.425 110.257 108.800 0.053 0.000 2.217 28 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 28 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 28 G C -0.138 174.815 174.900 0.089 0.000 0.990 28 G CA 0.124 45.260 45.100 0.059 0.000 0.627 28 G HN 0.586 nan 8.290 nan 0.000 0.522 29 N N 1.119 119.909 118.700 0.149 0.000 2.265 29 N HA 0.535 5.276 4.740 0.000 0.000 0.300 29 N C -3.004 172.628 175.510 0.203 0.000 1.148 29 N CA -1.243 51.895 53.050 0.146 0.000 0.772 29 N CB 2.943 41.517 38.487 0.145 0.000 1.434 29 N HN 0.106 nan 8.380 nan 0.000 0.481 30 P HA 0.219 nan 4.420 nan 0.000 0.274 30 P C -2.530 174.692 177.300 -0.131 0.000 1.246 30 P CA -0.857 62.295 63.100 0.087 0.000 0.795 30 P CB -0.292 31.429 31.700 0.034 0.000 1.006 31 P HA 0.168 nan 4.420 nan 0.000 0.270 31 P C -0.745 176.332 177.300 -0.372 0.000 1.223 31 P CA 0.251 62.846 63.100 -0.841 0.000 0.785 31 P CB 0.674 31.972 31.700 -0.669 0.000 0.923 32 L N 1.988 123.007 121.223 -0.340 0.000 2.319 32 L HA 0.311 4.651 4.340 0.000 0.000 0.281 32 L C 0.453 177.347 176.870 0.039 0.000 1.005 32 L CA -1.336 53.443 54.840 -0.102 0.000 0.828 32 L CB 1.551 43.571 42.059 -0.065 0.000 1.227 32 L HN 0.292 nan 8.230 nan 0.000 0.415 33 L N 5.527 126.788 121.223 0.063 0.000 2.490 33 L HA 0.231 4.571 4.340 0.000 0.000 0.274 33 L C -0.626 176.439 176.870 0.326 0.000 1.201 33 L CA 0.638 55.550 54.840 0.120 0.000 0.869 33 L CB 0.046 42.084 42.059 -0.034 0.000 1.123 33 L HN 0.488 nan 8.230 nan 0.000 0.484 34 Y N 2.825 123.296 120.300 0.286 0.000 2.656 34 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 34 Y C -1.226 174.866 175.900 0.320 0.000 1.179 34 Y CA -1.389 56.888 58.100 0.295 0.000 1.050 34 Y CB 0.928 39.477 38.460 0.149 0.000 1.308 34 Y HN 0.797 nan 8.280 nan 0.000 0.456 35 N N 0.225 118.955 118.700 0.050 0.000 2.853 35 N HA 0.813 5.553 4.740 0.000 0.000 0.258 35 N C -1.854 173.685 175.510 0.048 0.000 1.444 35 N CA -0.164 52.807 53.050 -0.133 0.000 0.837 35 N CB 2.203 40.405 38.487 -0.476 0.000 1.489 35 N HN 1.322 nan 8.380 nan 0.000 0.529 36 S N -0.868 114.850 115.700 0.030 0.000 2.579 36 S HA 0.481 4.951 4.470 0.000 0.000 0.290 36 S C -1.950 172.663 174.600 0.022 0.000 1.123 36 S CA -1.020 57.210 58.200 0.050 0.000 0.894 36 S CB 0.540 63.827 63.200 0.145 0.000 1.095 36 S HN 0.857 nan 8.310 nan 0.000 0.450 37 L N 1.985 123.210 121.223 0.004 0.000 2.309 37 L HA 0.883 5.224 4.340 0.000 0.000 0.282 37 L C -1.035 175.839 176.870 0.006 0.000 1.036 37 L CA -0.056 54.788 54.840 0.008 0.000 0.806 37 L CB 1.168 43.266 42.059 0.066 0.000 1.220 37 L HN 1.041 nan 8.230 nan 0.000 0.429 38 C N 2.698 121.866 119.300 -0.220 0.000 2.396 38 C HA 0.771 5.231 4.460 0.000 0.000 0.321 38 C C -0.046 174.780 174.990 -0.273 0.000 1.233 38 C CA -0.542 58.298 59.018 -0.298 0.000 1.440 38 C CB 1.277 28.563 27.740 -0.756 0.000 2.110 38 C HN 0.885 nan 8.230 nan 0.000 0.473 39 T N 0.599 115.092 114.554 -0.102 0.000 2.792 39 T HA 0.705 5.055 4.350 0.000 0.000 0.280 39 T C -0.650 173.871 174.700 -0.298 0.000 0.990 39 T CA -0.458 61.539 62.100 -0.171 0.000 0.960 39 T CB 0.916 69.850 68.868 0.111 0.000 0.939 39 T HN 0.395 nan 8.240 nan 0.000 0.439 40 V N 3.486 122.930 119.914 -0.784 0.000 2.532 40 V HA 0.633 4.753 4.120 0.000 0.000 0.295 40 V C -0.815 174.857 176.094 -0.703 0.000 1.041 40 V CA -0.860 61.061 62.300 -0.631 0.000 0.926 40 V CB 0.860 32.066 31.823 -1.028 0.000 0.992 40 V HN 0.936 nan 8.190 nan 0.000 0.457 41 W N 3.135 124.306 121.300 -0.215 0.000 2.844 41 W HA 0.773 5.433 4.660 0.000 0.000 0.340 41 W C -0.166 176.473 176.519 0.200 0.000 1.093 41 W CA -0.947 56.383 57.345 -0.025 0.000 1.212 41 W CB 1.555 31.038 29.460 0.037 0.000 1.422 41 W HN 0.579 nan 8.180 nan 0.000 0.515 42 K N 0.661 121.289 120.400 0.381 0.000 2.444 42 K HA 0.757 5.078 4.320 0.000 0.000 0.252 42 K C -2.946 173.492 176.600 -0.270 0.000 0.993 42 K CA -2.268 54.117 56.287 0.165 0.000 0.847 42 K CB 2.008 34.536 32.500 0.047 0.000 1.340 42 K HN -0.033 nan 8.250 nan 0.000 0.446 43 P HA -0.062 nan 4.420 nan 0.000 0.264 43 P C -0.889 176.220 177.300 -0.318 0.000 1.193 43 P CA -0.127 62.518 63.100 -0.759 0.000 0.763 43 P CB 0.331 31.743 31.700 -0.479 0.000 0.810 44 N N 5.655 124.207 118.700 -0.247 0.000 2.374 44 N HA -0.062 4.678 4.740 0.000 0.000 0.269 44 N C -1.157 174.233 175.510 -0.201 0.000 1.310 44 N CA -0.840 52.063 53.050 -0.245 0.000 0.877 44 N CB 0.357 38.545 38.487 -0.498 0.000 1.096 44 N HN 0.295 nan 8.380 nan 0.000 0.484 45 P HA -0.008 nan 4.420 nan 0.000 0.233 45 P C 0.839 178.085 177.300 -0.090 0.000 1.167 45 P CA 0.506 63.547 63.100 -0.097 0.000 0.770 45 P CB 0.483 32.139 31.700 -0.073 0.000 0.837 46 S N -1.141 114.460 115.700 -0.164 0.000 2.377 46 S HA -0.010 4.461 4.470 0.000 0.000 0.223 46 S C 0.850 175.451 174.600 0.002 0.000 1.030 46 S CA 0.583 58.711 58.200 -0.120 0.000 0.970 46 S CB -0.588 62.491 63.200 -0.202 0.000 0.830 46 S HN 0.072 nan 8.310 nan 0.000 0.473 47 Y N 2.048 122.338 120.300 -0.016 0.000 2.279 47 Y HA 0.421 4.971 4.550 0.000 0.000 0.350 47 Y C 0.267 176.153 175.900 -0.023 0.000 1.288 47 Y CA -1.250 56.840 58.100 -0.017 0.000 1.547 47 Y CB 0.131 38.579 38.460 -0.020 0.000 1.381 47 Y HN 0.024 nan 8.280 nan 0.000 0.630 48 D N -0.514 119.984 120.400 0.164 0.000 2.804 48 D HA 0.403 5.043 4.640 0.000 0.000 0.209 48 D C -1.584 174.744 176.300 0.046 0.000 1.314 48 D CA -0.202 53.843 54.000 0.075 0.000 0.894 48 D CB 2.032 42.862 40.800 0.050 0.000 1.615 48 D HN 0.333 nan 8.370 nan 0.000 0.571 49 V N 1.541 121.474 119.914 0.032 0.000 3.078 49 V HA 0.628 4.748 4.120 0.000 0.000 0.311 49 V C -0.903 175.199 176.094 0.013 0.000 1.138 49 V CA -0.657 61.654 62.300 0.017 0.000 1.007 49 V CB 2.133 33.965 31.823 0.014 0.000 1.045 49 V HN 0.412 nan 8.190 nan 0.000 0.432 50 E N 2.651 122.857 120.200 0.010 0.000 2.397 50 E HA 0.319 4.669 4.350 0.000 0.000 0.254 50 E C -0.483 176.123 176.600 0.011 0.000 1.231 50 E CA -0.174 56.232 56.400 0.009 0.000 0.954 50 E CB 0.156 29.860 29.700 0.007 0.000 1.024 50 E HN 0.590 nan 8.360 nan 0.000 0.481 51 N N 0.279 118.986 118.700 0.011 0.000 2.914 51 N HA 0.283 5.023 4.740 0.000 0.000 0.304 51 N C -1.334 174.184 175.510 0.014 0.000 1.727 51 N CA -0.059 52.999 53.050 0.014 0.000 0.986 51 N CB 1.051 39.546 38.487 0.013 0.000 1.297 51 N HN 0.195 nan 8.380 nan 0.000 0.490 52 V N 0.188 120.110 119.914 0.014 0.000 3.216 52 V HA 0.467 4.588 4.120 0.000 0.000 0.302 52 V C -1.338 174.763 176.094 0.012 0.000 1.286 52 V CA -0.769 61.538 62.300 0.012 0.000 1.048 52 V CB 2.539 34.368 31.823 0.009 0.000 1.081 52 V HN 0.221 nan 8.190 nan 0.000 0.442 53 N N 1.175 119.882 118.700 0.011 0.000 2.681 53 N HA 0.342 5.082 4.740 0.000 0.000 0.311 53 N C 0.903 176.418 175.510 0.007 0.000 1.303 53 N CA 0.218 53.274 53.050 0.010 0.000 0.926 53 N CB 1.037 39.530 38.487 0.011 0.000 1.136 53 N HN 0.827 nan 8.380 nan 0.000 0.592 54 S N -0.762 114.942 115.700 0.006 0.000 2.607 54 S HA 0.082 4.552 4.470 0.000 0.000 0.224 54 S C 0.301 174.903 174.600 0.004 0.000 0.969 54 S CA 0.387 58.590 58.200 0.004 0.000 0.927 54 S CB -0.181 63.020 63.200 0.003 0.000 0.772 54 S HN 0.386 nan 8.310 nan 0.000 0.533 55 R N 1.887 122.390 120.500 0.006 0.000 2.629 55 R HA 0.349 4.689 4.340 0.000 0.000 0.277 55 R C -0.709 175.595 176.300 0.007 0.000 1.637 55 R CA -0.416 55.687 56.100 0.006 0.000 1.663 55 R CB -0.325 29.979 30.300 0.006 0.000 1.228 55 R HN 0.086 nan 8.270 nan 0.000 0.632 56 N N 2.891 121.595 118.700 0.006 0.000 3.027 56 N HA -0.230 4.510 4.740 0.000 0.000 0.306 56 N C -0.878 174.637 175.510 0.007 0.000 1.127 56 N CA 1.223 54.277 53.050 0.006 0.000 0.848 56 N CB 0.239 38.729 38.487 0.005 0.000 0.982 56 N HN 0.569 nan 8.380 nan 0.000 0.620 57 Q N 1.299 121.104 119.800 0.009 0.000 2.359 57 Q HA 0.308 4.648 4.340 0.000 0.000 0.274 57 Q C -0.576 175.431 176.000 0.012 0.000 1.074 57 Q CA -0.993 54.816 55.803 0.010 0.000 0.810 57 Q CB 2.028 30.773 28.738 0.011 0.000 1.342 57 Q HN 0.337 nan 8.270 nan 0.000 0.427 58 L N 2.636 123.866 121.223 0.012 0.000 2.477 58 L HA 0.154 4.494 4.340 0.000 0.000 0.272 58 L C -1.188 175.692 176.870 0.017 0.000 1.157 58 L CA 0.448 55.296 54.840 0.013 0.000 0.889 58 L CB 0.546 42.612 42.059 0.012 0.000 1.158 58 L HN 0.382 nan 8.230 nan 0.000 0.473 59 V N 5.869 125.795 119.914 0.019 0.000 2.376 59 V HA 0.298 4.418 4.120 0.000 0.000 0.287 59 V C -0.360 175.751 176.094 0.027 0.000 1.015 59 V CA -0.769 61.546 62.300 0.025 0.000 0.834 59 V CB 1.534 33.374 31.823 0.028 0.000 1.001 59 V HN 0.809 nan 8.190 nan 0.000 0.428 60 E N 6.722 126.940 120.200 0.030 0.000 2.229 60 E HA 0.413 4.763 4.350 0.000 0.000 0.283 60 E C -2.515 174.110 176.600 0.042 0.000 1.030 60 E CA -1.832 54.586 56.400 0.030 0.000 0.836 60 E CB 0.857 30.573 29.700 0.027 0.000 1.068 60 E HN 0.421 nan 8.360 nan 0.000 0.401 61 P HA 0.021 nan 4.420 nan 0.000 0.268 61 P C -0.865 176.478 177.300 0.072 0.000 1.204 61 P CA -0.012 63.117 63.100 0.048 0.000 0.768 61 P CB 0.665 32.373 31.700 0.013 0.000 0.842 62 N N 2.033 120.809 118.700 0.126 0.000 2.455 62 N HA 0.327 5.067 4.740 0.000 0.000 0.278 62 N C -0.592 175.058 175.510 0.234 0.000 1.291 62 N CA -0.840 52.294 53.050 0.140 0.000 0.780 62 N CB 2.130 40.685 38.487 0.113 0.000 1.520 62 N HN 0.217 nan 8.380 nan 0.000 0.486 63 R N 0.611 121.229 120.500 0.197 0.000 2.500 63 R HA 0.492 4.832 4.340 0.000 0.000 0.275 63 R C -0.412 175.989 176.300 0.169 0.000 1.051 63 R CA -0.613 55.635 56.100 0.246 0.000 1.088 63 R CB 0.781 31.185 30.300 0.174 0.000 1.063 63 R HN 0.403 nan 8.270 nan 0.000 0.511 64 I N 1.456 122.105 120.570 0.131 0.000 2.441 64 I HA 0.241 4.411 4.170 0.000 0.000 0.295 64 I C -0.167 175.979 176.117 0.047 0.000 0.994 64 I CA -0.392 60.882 61.300 -0.043 0.000 1.144 64 I CB 1.636 39.427 38.000 -0.348 0.000 1.314 64 I HN 0.376 nan 8.210 nan 0.000 0.445 65 K N 5.644 126.052 120.400 0.014 0.000 2.358 65 K HA 0.623 4.943 4.320 0.000 0.000 0.260 65 K C -1.648 174.961 176.600 0.014 0.000 0.956 65 K CA -0.640 55.669 56.287 0.037 0.000 0.834 65 K CB 0.976 33.501 32.500 0.041 0.000 1.102 65 K HN 0.348 nan 8.250 nan 0.000 0.431 66 L N 2.738 123.979 121.223 0.031 0.000 2.296 66 L HA 0.446 4.786 4.340 0.000 0.000 0.286 66 L C -0.454 176.545 176.870 0.214 0.000 1.023 66 L CA 0.190 55.026 54.840 -0.006 0.000 0.812 66 L CB 1.453 43.302 42.059 -0.350 0.000 1.223 66 L HN 0.632 nan 8.230 nan 0.000 0.421 67 S N 3.802 119.730 115.700 0.380 0.000 2.569 67 S HA 0.956 5.426 4.470 0.000 0.000 0.280 67 S C -1.152 173.634 174.600 0.311 0.000 1.111 67 S CA -0.596 57.814 58.200 0.350 0.000 0.887 67 S CB 1.348 64.636 63.200 0.147 0.000 1.095 67 S HN 0.678 nan 8.310 nan 0.000 0.476 68 K N 1.224 121.689 120.400 0.108 0.000 2.711 68 K HA 0.427 4.747 4.320 0.000 0.000 0.294 68 K C -1.584 174.944 176.600 -0.119 0.000 1.037 68 K CA -0.990 55.223 56.287 -0.123 0.000 0.858 68 K CB 0.522 32.702 32.500 -0.533 0.000 1.521 68 K HN 0.461 nan 8.250 nan 0.000 0.386 69 E N 1.625 121.745 120.200 -0.134 0.000 2.313 69 E HA 0.361 4.711 4.350 0.000 0.000 0.272 69 E C -0.947 175.553 176.600 -0.167 0.000 1.038 69 E CA -0.689 55.642 56.400 -0.115 0.000 0.863 69 E CB 1.624 31.284 29.700 -0.067 0.000 1.060 69 E HN 0.377 nan 8.360 nan 0.000 0.402 70 V N 3.717 123.521 119.914 -0.182 0.000 2.628 70 V HA 0.375 4.495 4.120 0.000 0.000 0.306 70 V C -2.205 173.793 176.094 -0.161 0.000 1.045 70 V CA -2.033 60.179 62.300 -0.147 0.000 0.905 70 V CB 1.786 33.537 31.823 -0.120 0.000 0.997 70 V HN 0.711 nan 8.190 nan 0.000 0.436 71 P HA 0.183 nan 4.420 nan 0.000 0.271 71 P C 0.505 177.785 177.300 -0.034 0.000 1.216 71 P CA -0.071 63.027 63.100 -0.003 0.000 0.771 71 P CB 0.608 32.369 31.700 0.102 0.000 0.864 72 F N 1.575 121.520 119.950 -0.009 0.000 2.192 72 F HA -0.229 4.298 4.527 0.000 0.000 0.301 72 F C 2.614 178.358 175.800 -0.093 0.000 1.079 72 F CA 2.355 60.331 58.000 -0.040 0.000 1.303 72 F CB -1.117 37.858 39.000 -0.043 0.000 1.024 72 F HN 0.324 nan 8.300 nan 0.000 0.494 73 S N -1.360 114.335 115.700 -0.008 0.000 2.493 73 S HA -0.227 4.243 4.470 0.000 0.000 0.243 73 S C 1.160 175.554 174.600 -0.343 0.000 0.991 73 S CA 1.029 59.098 58.200 -0.217 0.000 0.957 73 S CB -0.900 62.073 63.200 -0.378 0.000 0.756 73 S HN 0.445 nan 8.310 nan 0.000 0.521 74 Y N 0.309 120.611 120.300 0.004 0.000 2.584 74 Y HA 0.551 5.101 4.550 0.000 0.000 0.254 74 Y C 1.151 177.027 175.900 -0.040 0.000 1.177 74 Y CA -0.690 57.396 58.100 -0.024 0.000 1.216 74 Y CB 0.284 38.721 38.460 -0.040 0.000 1.172 74 Y HN 0.233 nan 8.280 nan 0.000 0.529 75 L N -1.239 120.025 121.223 0.069 0.000 3.076 75 L HA 0.367 4.708 4.340 0.000 0.000 0.271 75 L C -0.059 176.798 176.870 -0.022 0.000 1.152 75 L CA 0.338 55.183 54.840 0.008 0.000 0.996 75 L CB 1.038 43.079 42.059 -0.031 0.000 1.453 75 L HN -0.096 nan 8.230 nan 0.000 0.571 76 I N -0.697 119.882 120.570 0.014 0.000 2.785 76 I HA 0.182 4.352 4.170 0.000 0.000 0.302 76 I C 0.731 176.830 176.117 -0.031 0.000 1.069 76 I CA -0.425 60.863 61.300 -0.019 0.000 1.045 76 I CB 2.303 40.311 38.000 0.014 0.000 1.236 76 I HN -0.173 nan 8.210 nan 0.000 0.429 77 D N 2.265 122.640 120.400 -0.042 0.000 2.117 77 D HA -0.083 4.557 4.640 0.000 0.000 0.197 77 D C 0.184 176.462 176.300 -0.036 0.000 0.987 77 D CA 1.898 55.876 54.000 -0.036 0.000 0.829 77 D CB 0.487 41.266 40.800 -0.035 0.000 0.961 77 D HN 0.644 nan 8.370 nan 0.000 0.460 144 D N 0.164 120.606 120.400 0.071 0.000 2.737 144 D HA -0.175 4.465 4.640 0.000 0.000 0.238 144 D C 0.900 177.177 176.300 -0.039 0.000 1.157 144 D CA 1.327 55.325 54.000 -0.004 0.000 0.694 144 D CB -1.204 39.606 40.800 0.017 0.000 1.021 144 D HN 0.434 nan 8.370 nan 0.000 0.420 145 I N -4.759 115.748 120.570 -0.105 0.000 4.864 145 I HA 0.234 4.404 4.170 0.000 0.000 0.337 145 I C 0.248 176.254 176.117 -0.185 0.000 1.283 145 I CA -0.441 60.793 61.300 -0.109 0.000 1.350 145 I CB 0.350 38.300 38.000 -0.084 0.000 1.412 145 I HN -0.166 nan 8.210 nan 0.000 0.487 146 I N 3.307 123.687 120.570 -0.318 0.000 2.496 146 I HA 0.368 4.538 4.170 0.000 0.000 0.285 146 I C -0.541 175.457 176.117 -0.200 0.000 1.080 146 I CA 0.559 61.630 61.300 -0.382 0.000 1.404 146 I CB 0.376 37.962 38.000 -0.690 0.000 1.403 146 I HN 0.174 nan 8.210 nan 0.000 0.539 147 D N 5.471 125.790 120.400 -0.136 0.000 2.318 147 D HA 0.333 4.973 4.640 0.000 0.000 0.233 147 D C -1.375 174.903 176.300 -0.036 0.000 1.348 147 D CA -0.251 53.707 54.000 -0.070 0.000 0.983 147 D CB 1.099 41.869 40.800 -0.049 0.000 1.416 147 D HN 0.216 nan 8.370 nan 0.000 0.558 148 V N 0.510 120.406 119.914 -0.030 0.000 2.495 148 V HA 0.681 4.801 4.120 0.000 0.000 0.298 148 V C -0.139 175.960 176.094 0.008 0.000 1.031 148 V CA -0.829 61.471 62.300 0.001 0.000 0.871 148 V CB 1.979 33.796 31.823 -0.010 0.000 0.988 148 V HN 0.222 nan 8.190 nan 0.000 0.432 149 D N 5.744 126.159 120.400 0.024 0.000 2.343 149 D HA 0.380 5.020 4.640 0.000 0.000 0.255 149 D C -0.044 176.250 176.300 -0.009 0.000 1.187 149 D CA 0.177 54.184 54.000 0.011 0.000 0.875 149 D CB 1.267 42.080 40.800 0.021 0.000 1.136 149 D HN 0.456 nan 8.370 nan 0.000 0.469 150 M N 1.707 121.300 119.600 -0.011 0.000 2.264 150 M HA 0.193 4.673 4.480 0.000 0.000 0.352 150 M C -0.211 176.072 176.300 -0.028 0.000 1.173 150 M CA -0.631 54.657 55.300 -0.021 0.000 1.075 150 M CB 1.424 34.014 32.600 -0.016 0.000 1.621 150 M HN 0.158 nan 8.290 nan 0.000 0.457 151 D N 2.288 122.664 120.400 -0.040 0.000 2.440 151 D HA 0.546 5.186 4.640 0.000 0.000 0.239 151 D C -0.400 175.868 176.300 -0.053 0.000 1.084 151 D CA -0.296 53.679 54.000 -0.041 0.000 0.843 151 D CB 1.268 42.043 40.800 -0.042 0.000 1.097 151 D HN 0.664 nan 8.370 nan 0.000 0.531 152 A N 3.054 125.846 122.820 -0.046 0.000 2.577 152 A HA 0.418 4.739 4.320 0.000 0.000 0.280 152 A C 0.225 177.782 177.584 -0.045 0.000 1.331 152 A CA -0.294 51.711 52.037 -0.054 0.000 0.935 152 A CB -0.398 18.575 19.000 -0.044 0.000 1.082 152 A HN 0.448 nan 8.150 nan 0.000 0.525 153 S N 0.324 116.000 115.700 -0.039 0.000 2.566 153 S HA 0.767 5.237 4.470 0.000 0.000 0.298 153 S C -2.892 171.691 174.600 -0.028 0.000 1.083 153 S CA -1.498 56.685 58.200 -0.028 0.000 0.978 153 S CB 1.472 64.660 63.200 -0.020 0.000 1.073 153 S HN 0.169 nan 8.310 nan 0.000 0.491 154 P HA 0.246 nan 4.420 nan 0.000 0.267 154 P C -0.008 177.288 177.300 -0.006 0.000 1.200 154 P CA -0.104 62.990 63.100 -0.011 0.000 0.772 154 P CB 0.183 31.881 31.700 -0.002 0.000 0.855 155 A N 4.987 127.807 122.820 0.001 0.000 2.406 155 A HA 0.379 4.699 4.320 0.000 0.000 0.243 155 A C -1.642 175.946 177.584 0.007 0.000 1.082 155 A CA -0.945 51.095 52.037 0.006 0.000 0.786 155 A CB -1.307 17.706 19.000 0.022 0.000 1.029 155 A HN 0.528 nan 8.150 nan 0.000 0.495 156 P HA 0.194 nan 4.420 nan 0.000 0.275 156 P C -0.076 177.229 177.300 0.009 0.000 1.227 156 P CA -0.093 63.010 63.100 0.005 0.000 0.781 156 P CB 0.890 32.591 31.700 0.002 0.000 0.906 157 S N 1.747 117.452 115.700 0.008 0.000 2.624 157 S HA 0.170 4.640 4.470 0.000 0.000 0.263 157 S C 0.768 175.372 174.600 0.007 0.000 1.287 157 S CA -0.053 58.153 58.200 0.009 0.000 0.990 157 S CB 0.084 63.289 63.200 0.008 0.000 0.950 157 S HN 0.545 nan 8.310 nan 0.000 0.561 158 N N -0.538 118.166 118.700 0.007 0.000 2.885 158 N HA -0.238 4.502 4.740 0.000 0.000 0.215 158 N C -0.250 175.264 175.510 0.007 0.000 0.893 158 N CA 1.994 55.047 53.050 0.006 0.000 1.147 158 N CB -1.257 37.233 38.487 0.004 0.000 0.967 158 N HN 0.950 nan 8.380 nan 0.000 0.601 159 E N 1.041 121.246 120.200 0.008 0.000 2.316 159 E HA 0.338 4.688 4.350 0.000 0.000 0.275 159 E C -0.148 176.461 176.600 0.016 0.000 1.029 159 E CA -0.144 56.261 56.400 0.009 0.000 0.871 159 E CB 0.753 30.458 29.700 0.008 0.000 1.022 159 E HN 0.235 nan 8.360 nan 0.000 0.418 160 S N 3.018 118.727 115.700 0.015 0.000 2.584 160 S HA 0.116 4.586 4.470 0.000 0.000 0.270 160 S C 0.255 174.879 174.600 0.040 0.000 1.346 160 S CA -0.704 57.510 58.200 0.023 0.000 1.018 160 S CB 0.089 63.299 63.200 0.016 0.000 0.899 160 S HN 0.661 nan 8.310 nan 0.000 0.542 161 C N 3.255 122.594 119.300 0.066 0.000 2.403 161 C HA 0.850 5.310 4.460 0.000 0.000 0.361 161 C C 0.777 175.826 174.990 0.099 0.000 1.274 161 C CA -0.786 58.309 59.018 0.129 0.000 2.433 161 C CB -0.117 27.738 27.740 0.190 0.000 2.323 161 C HN 0.862 nan 8.230 nan 0.000 0.614 162 S N 0.785 116.536 115.700 0.085 0.000 2.672 162 S HA 0.638 5.108 4.470 0.000 0.000 0.276 162 S C -2.832 171.685 174.600 -0.139 0.000 1.207 162 S CA -0.938 57.200 58.200 -0.102 0.000 1.002 162 S CB 0.027 63.061 63.200 -0.276 0.000 0.998 162 S HN 0.761 nan 8.310 nan 0.000 0.542 163 P HA 0.253 nan 4.420 nan 0.000 0.267 163 P C -1.227 175.947 177.300 -0.210 0.000 1.200 163 P CA 0.027 63.072 63.100 -0.092 0.000 0.772 163 P CB 0.218 31.865 31.700 -0.088 0.000 0.855 164 W N -0.048 121.237 121.300 -0.025 0.000 3.062 164 W HA 0.486 5.146 4.660 0.000 0.000 0.336 164 W C -0.325 176.178 176.519 -0.028 0.000 1.224 164 W CA -0.445 56.885 57.345 -0.025 0.000 1.159 164 W CB 1.287 30.724 29.460 -0.038 0.000 1.454 164 W HN 0.053 nan 8.180 nan 0.000 0.569 165 S N 2.208 118.080 115.700 0.287 0.000 2.437 165 S HA 0.645 5.115 4.470 0.000 0.000 0.305 165 S C -1.268 173.402 174.600 0.116 0.000 1.109 165 S CA -0.582 57.707 58.200 0.149 0.000 1.099 165 S CB 0.277 63.546 63.200 0.115 0.000 1.004 165 S HN 0.504 nan 8.310 nan 0.000 0.475 166 L N 5.319 126.566 121.223 0.040 0.000 2.280 166 L HA 0.586 4.926 4.340 0.000 0.000 0.287 166 L C -0.731 176.125 176.870 -0.023 0.000 1.023 166 L CA -0.216 54.603 54.840 -0.034 0.000 0.819 166 L CB 1.108 43.112 42.059 -0.092 0.000 1.212 166 L HN 0.738 nan 8.230 nan 0.000 0.420 167 Q N 5.268 125.056 119.800 -0.020 0.000 2.372 167 Q HA 0.624 4.964 4.340 0.000 0.000 0.273 167 Q C -1.455 174.541 176.000 -0.006 0.000 1.078 167 Q CA -0.655 55.147 55.803 -0.002 0.000 0.806 167 Q CB 3.390 32.144 28.738 0.026 0.000 1.332 167 Q HN 0.608 nan 8.270 nan 0.000 0.435 168 I N 1.678 122.250 120.570 0.003 0.000 2.512 168 I HA 0.316 4.486 4.170 0.000 0.000 0.287 168 I C -0.567 175.568 176.117 0.030 0.000 1.069 168 I CA -0.472 60.837 61.300 0.015 0.000 1.056 168 I CB 2.035 40.036 38.000 0.002 0.000 1.229 168 I HN 0.613 nan 8.210 nan 0.000 0.429 169 S N 3.404 119.129 115.700 0.042 0.000 2.607 169 S HA 0.646 5.117 4.470 0.000 0.000 0.303 169 S C -0.962 173.664 174.600 0.044 0.000 1.086 169 S CA -0.942 57.284 58.200 0.044 0.000 0.995 169 S CB 2.365 65.595 63.200 0.050 0.000 1.084 169 S HN 0.391 nan 8.310 nan 0.000 0.507 170 D N 0.775 121.199 120.400 0.040 0.000 2.326 170 D HA 0.359 4.999 4.640 0.000 0.000 0.251 170 D C 0.022 176.343 176.300 0.035 0.000 1.023 170 D CA -0.663 53.359 54.000 0.037 0.000 0.966 170 D CB 1.126 41.946 40.800 0.034 0.000 1.156 170 D HN 0.673 nan 8.370 nan 0.000 0.494 171 I N 1.164 121.752 120.570 0.029 0.000 2.692 171 I HA 0.113 4.284 4.170 0.000 0.000 0.284 171 I C -2.174 173.959 176.117 0.026 0.000 1.159 171 I CA -1.522 59.791 61.300 0.023 0.000 1.423 171 I CB 0.854 38.863 38.000 0.016 0.000 1.380 171 I HN 0.033 nan 8.210 nan 0.000 0.580 172 P HA -0.036 nan 4.420 nan 0.000 0.264 172 P C -0.907 176.410 177.300 0.028 0.000 1.179 172 P CA -0.056 63.064 63.100 0.033 0.000 0.763 172 P CB 0.373 32.094 31.700 0.035 0.000 0.806 173 A N 3.474 126.314 122.820 0.032 0.000 2.598 173 A HA 0.264 4.584 4.320 0.000 0.000 0.239 173 A C 0.829 178.426 177.584 0.023 0.000 1.032 173 A CA 0.374 52.428 52.037 0.028 0.000 0.760 173 A CB -0.698 18.321 19.000 0.031 0.000 0.946 173 A HN 0.659 nan 8.150 nan 0.000 0.512 174 A N 2.314 125.145 122.820 0.019 0.000 2.565 174 A HA 0.497 4.817 4.320 0.000 0.000 0.237 174 A C 0.860 178.454 177.584 0.016 0.000 1.053 174 A CA 0.762 52.808 52.037 0.015 0.000 0.755 174 A CB -0.214 18.794 19.000 0.013 0.000 0.980 174 A HN 2.387 nan 8.150 nan 0.000 0.506 175 G N 1.018 109.826 108.800 0.014 0.000 2.752 175 G HA2 0.439 4.399 3.960 0.000 0.000 0.298 175 G HA3 0.439 4.399 3.960 0.000 0.000 0.298 175 G C -1.183 173.724 174.900 0.012 0.000 1.434 175 G CA -0.684 44.425 45.100 0.014 0.000 1.004 175 G HN 0.924 nan 8.290 nan 0.000 0.560 176 N N 1.068 119.775 118.700 0.011 0.000 2.444 176 N HA 0.394 5.134 4.740 0.000 0.000 0.262 176 N C 0.102 175.618 175.510 0.010 0.000 0.974 176 N CA -0.450 52.605 53.050 0.009 0.000 0.933 176 N CB 0.632 39.123 38.487 0.007 0.000 1.137 176 N HN 0.755 nan 8.380 nan 0.000 0.498 177 N N 2.333 121.039 118.700 0.010 0.000 2.471 177 N HA -0.187 4.554 4.740 0.000 0.000 0.286 177 N C -1.769 173.749 175.510 0.013 0.000 1.327 177 N CA 0.567 53.623 53.050 0.010 0.000 0.657 177 N CB -0.386 38.106 38.487 0.009 0.000 0.901 177 N HN 0.619 nan 8.380 nan 0.000 0.531 178 R N 1.650 122.160 120.500 0.016 0.000 2.387 178 R HA 0.418 4.758 4.340 0.000 0.000 0.314 178 R C 1.362 177.675 176.300 0.022 0.000 0.958 178 R CA -0.150 55.963 56.100 0.021 0.000 0.846 178 R CB 1.200 31.516 30.300 0.026 0.000 1.147 178 R HN 0.612 nan 8.270 nan 0.000 0.447 179 S N 0.791 116.503 115.700 0.019 0.000 2.461 179 S HA 0.050 4.520 4.470 0.000 0.000 0.228 179 S C 0.742 175.357 174.600 0.024 0.000 1.005 179 S CA 0.038 58.247 58.200 0.016 0.000 0.942 179 S CB 0.385 63.589 63.200 0.007 0.000 0.776 179 S HN 0.297 nan 8.310 nan 0.000 0.514 180 V N 0.348 120.282 119.914 0.033 0.000 3.204 180 V HA 0.583 4.703 4.120 0.000 0.000 0.298 180 V C -1.067 175.066 176.094 0.065 0.000 1.328 180 V CA -0.733 61.597 62.300 0.050 0.000 1.035 180 V CB 2.094 33.940 31.823 0.038 0.000 1.095 180 V HN 0.323 nan 8.190 nan 0.000 0.442 181 S N 5.263 121.021 115.700 0.098 0.000 2.499 181 S HA 0.554 5.025 4.470 0.000 0.000 0.275 181 S C -0.446 174.215 174.600 0.101 0.000 1.257 181 S CA -0.302 57.962 58.200 0.107 0.000 1.050 181 S CB 0.149 63.446 63.200 0.162 0.000 0.937 181 S HN 0.723 nan 8.310 nan 0.000 0.490 182 M N 5.485 125.132 119.600 0.078 0.000 2.043 182 M HA 0.360 4.840 4.480 0.000 0.000 0.322 182 M C -0.900 175.440 176.300 0.067 0.000 0.962 182 M CA -0.352 54.991 55.300 0.072 0.000 0.927 182 M CB 1.054 33.688 32.600 0.057 0.000 1.466 182 M HN 0.801 nan 8.290 nan 0.000 0.412 183 Q N 3.027 122.872 119.800 0.075 0.000 2.340 183 Q HA 0.461 4.801 4.340 0.000 0.000 0.268 183 Q C -1.234 174.801 176.000 0.058 0.000 1.031 183 Q CA -0.588 55.254 55.803 0.064 0.000 0.804 183 Q CB 2.075 30.855 28.738 0.071 0.000 1.286 183 Q HN 0.633 nan 8.270 nan 0.000 0.448 184 T N 4.171 118.754 114.554 0.049 0.000 2.869 184 T HA 0.476 4.826 4.350 0.000 0.000 0.295 184 T C -0.472 174.254 174.700 0.043 0.000 0.987 184 T CA -0.011 62.116 62.100 0.045 0.000 1.109 184 T CB 0.249 69.140 68.868 0.038 0.000 0.932 184 T HN 0.430 nan 8.240 nan 0.000 0.518 185 I N 2.384 122.979 120.570 0.042 0.000 2.499 185 I HA 0.520 4.691 4.170 0.000 0.000 0.288 185 I C -0.116 176.020 176.117 0.031 0.000 1.048 185 I CA -0.650 60.672 61.300 0.038 0.000 1.062 185 I CB 1.808 39.831 38.000 0.039 0.000 1.238 185 I HN 0.691 nan 8.210 nan 0.000 0.426 186 A N 5.763 128.597 122.820 0.024 0.000 2.260 186 A HA 0.722 5.042 4.320 0.000 0.000 0.308 186 A C -0.360 177.230 177.584 0.011 0.000 1.254 186 A CA -0.284 51.763 52.037 0.016 0.000 0.874 186 A CB 0.557 19.564 19.000 0.011 0.000 1.153 186 A HN 0.743 nan 8.150 nan 0.000 0.527 187 E N 1.641 121.848 120.200 0.013 0.000 2.343 187 E HA 0.696 5.046 4.350 0.000 0.000 0.270 187 E C -1.139 175.465 176.600 0.007 0.000 0.895 187 E CA -0.465 55.941 56.400 0.011 0.000 0.767 187 E CB 2.136 31.851 29.700 0.025 0.000 1.248 187 E HN 0.544 nan 8.360 nan 0.000 0.440 188 T N 2.492 117.047 114.554 0.003 0.000 2.889 188 T HA 0.489 4.839 4.350 0.000 0.000 0.315 188 T C -1.686 173.021 174.700 0.012 0.000 1.291 188 T CA -0.596 61.505 62.100 0.001 0.000 1.028 188 T CB 0.937 69.796 68.868 -0.015 0.000 1.235 188 T HN 0.331 nan 8.240 nan 0.000 0.491 189 I N 3.442 124.023 120.570 0.018 0.000 2.392 189 I HA 0.521 4.691 4.170 0.000 0.000 0.295 189 I C 0.028 176.165 176.117 0.033 0.000 0.985 189 I CA -1.204 60.117 61.300 0.034 0.000 1.221 189 I CB 1.375 39.393 38.000 0.031 0.000 1.366 189 I HN 0.588 nan 8.210 nan 0.000 0.467 190 I N 6.681 127.290 120.570 0.065 0.000 2.315 190 I HA 0.224 4.394 4.170 0.000 0.000 0.291 190 I C 0.897 177.058 176.117 0.073 0.000 1.006 190 I CA -0.180 61.160 61.300 0.067 0.000 1.265 190 I CB 1.107 39.173 38.000 0.109 0.000 1.387 190 I HN 0.532 nan 8.210 nan 0.000 0.475 191 L N 4.661 125.909 121.223 0.042 0.000 2.316 191 L HA 0.170 4.510 4.340 0.000 0.000 0.207 191 L C 0.702 177.589 176.870 0.028 0.000 1.070 191 L CA 0.406 55.262 54.840 0.027 0.000 0.820 191 L CB 0.101 42.168 42.059 0.013 0.000 0.992 191 L HN 0.816 nan 8.230 nan 0.000 0.466 192 S N -1.619 114.101 115.700 0.034 0.000 2.669 192 S HA 0.538 5.009 4.470 0.000 0.000 0.266 192 S C -0.828 173.788 174.600 0.027 0.000 1.149 192 S CA -0.285 57.934 58.200 0.032 0.000 0.842 192 S CB 1.575 64.785 63.200 0.016 0.000 1.160 192 S HN 0.111 nan 8.310 nan 0.000 0.487 193 S N -0.096 115.618 115.700 0.022 0.000 2.625 193 S HA 0.992 5.462 4.470 0.000 0.000 0.271 193 S C -0.631 173.974 174.600 0.009 0.000 1.161 193 S CA -0.409 57.798 58.200 0.013 0.000 0.820 193 S CB 0.969 64.177 63.200 0.013 0.000 1.137 193 S HN 2.420 nan 8.310 nan 0.000 0.470 194 A N -0.362 122.460 122.820 0.004 0.000 2.599 194 A HA 1.022 5.342 4.320 0.000 0.000 0.290 194 A C 0.249 177.834 177.584 0.001 0.000 1.101 194 A CA -0.096 51.943 52.037 0.003 0.000 0.674 194 A CB 0.459 19.460 19.000 0.002 0.000 1.277 194 A HN 2.852 nan 8.150 nan 0.000 0.419 195 G N -0.066 108.736 108.800 0.002 0.000 2.466 195 G HA2 -0.007 3.954 3.960 0.000 0.000 0.316 195 G HA3 -0.007 3.954 3.960 0.000 0.000 0.316 195 G C 0.448 175.350 174.900 0.003 0.000 1.270 195 G CA 0.200 45.301 45.100 0.001 0.000 0.982 195 G HN 0.861 nan 8.290 nan 0.000 0.506 196 K N 0.295 120.696 120.400 0.003 0.000 1.965 196 K HA -0.083 4.238 4.320 0.000 0.000 0.220 196 K C 0.737 177.341 176.600 0.006 0.000 1.046 196 K CA 1.576 57.866 56.287 0.005 0.000 0.974 196 K CB -0.364 32.139 32.500 0.006 0.000 0.738 196 K HN 0.493 nan 8.250 nan 0.000 0.444 197 N N 1.741 120.445 118.700 0.006 0.000 2.767 197 N HA 0.034 4.774 4.740 0.000 0.000 0.238 197 N C 0.083 175.594 175.510 0.002 0.000 1.083 197 N CA 0.046 53.101 53.050 0.008 0.000 0.964 197 N CB 1.251 39.744 38.487 0.011 0.000 1.252 197 N HN 0.189 nan 8.380 nan 0.000 0.512 198 S N -1.044 114.659 115.700 0.005 0.000 2.556 198 S HA -0.015 4.455 4.470 0.000 0.000 0.216 198 S C 0.909 175.515 174.600 0.010 0.000 0.970 198 S CA -0.631 57.572 58.200 0.005 0.000 0.912 198 S CB -0.095 63.111 63.200 0.009 0.000 0.790 198 S HN 0.422 nan 8.310 nan 0.000 0.504 199 S N 0.994 116.702 115.700 0.014 0.000 2.562 199 S HA 0.276 4.746 4.470 0.000 0.000 0.281 199 S C 1.122 175.718 174.600 -0.006 0.000 1.333 199 S CA -0.310 57.906 58.200 0.026 0.000 1.052 199 S CB 1.260 64.479 63.200 0.033 0.000 0.884 199 S HN 0.250 nan 8.310 nan 0.000 0.506 200 V N 3.152 123.064 119.914 -0.004 0.000 2.546 200 V HA -0.149 3.971 4.120 0.000 0.000 0.254 200 V C 2.504 178.450 176.094 -0.246 0.000 1.076 200 V CA 2.605 64.813 62.300 -0.153 0.000 1.087 200 V CB -0.833 30.848 31.823 -0.238 0.000 0.674 200 V HN 1.092 nan 8.190 nan 0.000 0.470 201 S N -0.923 114.749 115.700 -0.047 0.000 2.368 201 S HA -0.154 4.316 4.470 0.000 0.000 0.224 201 S C 2.166 176.776 174.600 0.017 0.000 1.029 201 S CA 1.915 60.168 58.200 0.088 0.000 0.988 201 S CB -0.259 63.060 63.200 0.198 0.000 0.838 201 S HN 0.759 nan 8.310 nan 0.000 0.462 202 S N 1.776 117.477 115.700 0.001 0.000 2.368 202 S HA 0.034 4.505 4.470 0.000 0.000 0.224 202 S C 1.808 176.386 174.600 -0.037 0.000 1.029 202 S CA 1.266 59.470 58.200 0.005 0.000 0.988 202 S CB -0.532 62.672 63.200 0.007 0.000 0.838 202 S HN 0.453 nan 8.310 nan 0.000 0.462 203 L N 0.837 122.003 121.223 -0.095 0.000 2.042 203 L HA -0.144 4.196 4.340 0.000 0.000 0.210 203 L C 2.552 179.316 176.870 -0.177 0.000 1.076 203 L CA 0.938 55.701 54.840 -0.127 0.000 0.749 203 L CB -0.577 41.389 42.059 -0.155 0.000 0.893 203 L HN 0.320 nan 8.230 nan 0.000 0.432 204 M N -0.558 118.853 119.600 -0.316 0.000 2.229 204 M HA -0.159 4.322 4.480 0.000 0.000 0.264 204 M C 1.889 178.166 176.300 -0.038 0.000 1.063 204 M CA 1.582 56.661 55.300 -0.368 0.000 1.114 204 M CB -1.438 30.593 32.600 -0.948 0.000 1.387 204 M HN 0.361 nan 8.290 nan 0.000 0.420 205 N N -0.103 118.617 118.700 0.033 0.000 2.188 205 N HA -0.084 4.657 4.740 0.000 0.000 0.184 205 N C 1.833 177.424 175.510 0.136 0.000 1.018 205 N CA 0.939 54.074 53.050 0.141 0.000 0.858 205 N CB -0.220 38.347 38.487 0.133 0.000 0.989 205 N HN 0.435 nan 8.380 nan 0.000 0.426 206 G N 0.988 109.824 108.800 0.059 0.000 2.432 206 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 206 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 206 G C 1.262 176.195 174.900 0.054 0.000 1.135 206 G CA 0.507 45.633 45.100 0.044 0.000 0.767 206 G HN 0.095 nan 8.290 nan 0.000 0.550 207 L N 0.442 121.698 121.223 0.056 0.000 2.554 207 L HA 0.315 4.655 4.340 0.000 0.000 0.226 207 L C 2.053 179.059 176.870 0.227 0.000 1.137 207 L CA 0.852 55.743 54.840 0.086 0.000 0.863 207 L CB -0.229 41.830 42.059 0.001 0.000 0.985 207 L HN 0.423 nan 8.230 nan 0.000 0.451 208 G N -2.723 106.238 108.800 0.268 0.000 2.134 208 G HA2 -0.284 3.676 3.960 0.000 0.000 0.209 208 G HA3 -0.284 3.676 3.960 0.000 0.000 0.209 208 G C -0.024 175.047 174.900 0.285 0.000 0.993 208 G CA -0.381 44.923 45.100 0.340 0.000 0.669 208 G HN 0.184 nan 8.290 nan 0.000 0.519 209 Y N -1.106 119.271 120.300 0.128 0.000 2.602 209 Y HA 0.750 5.300 4.550 0.000 0.000 0.330 209 Y C 0.582 176.617 175.900 0.225 0.000 1.114 209 Y CA -1.089 57.101 58.100 0.150 0.000 1.182 209 Y CB 2.182 40.721 38.460 0.131 0.000 1.305 209 Y HN 0.148 nan 8.280 nan 0.000 0.502 210 V N 1.478 121.642 119.914 0.416 0.000 2.925 210 V HA 0.252 4.372 4.120 0.000 0.000 0.311 210 V C -1.052 175.252 176.094 0.349 0.000 1.104 210 V CA -1.378 61.139 62.300 0.363 0.000 0.954 210 V CB 2.150 34.039 31.823 0.109 0.000 1.022 210 V HN 0.574 nan 8.190 nan 0.000 0.427 211 F N 2.367 122.249 119.950 -0.113 0.000 2.543 211 F HA 0.261 4.788 4.527 0.000 0.000 0.375 211 F C 1.092 176.649 175.800 -0.405 0.000 1.075 211 F CA 0.709 58.201 58.000 -0.847 0.000 1.225 211 F CB 0.803 39.192 39.000 -1.018 0.000 1.099 211 F HN 0.813 nan 8.300 nan 0.000 0.561 212 E N 5.650 125.221 120.200 -1.048 0.000 2.192 212 E HA 0.178 4.528 4.350 0.000 0.000 0.196 212 E C -0.682 175.525 176.600 -0.656 0.000 0.922 212 E CA 0.288 56.363 56.400 -0.542 0.000 0.924 212 E CB 0.367 29.962 29.700 -0.175 0.000 0.911 212 E HN 0.533 nan 8.360 nan 0.000 0.478 213 F N -0.131 119.127 119.950 -1.154 0.000 2.741 213 F HA 0.433 4.960 4.527 0.000 0.000 0.313 213 F C -1.827 173.639 175.800 -0.556 0.000 1.153 213 F CA -1.079 56.500 58.000 -0.701 0.000 0.931 213 F CB 0.871 39.721 39.000 -0.250 0.000 1.335 213 F HN -0.027 nan 8.300 nan 0.000 0.460 214 Q N 1.460 121.245 119.800 -0.025 0.000 2.418 214 Q HA 0.635 4.975 4.340 0.000 0.000 0.282 214 Q C -2.288 173.902 176.000 0.317 0.000 1.044 214 Q CA -0.933 54.880 55.803 0.018 0.000 0.813 214 Q CB 3.189 32.019 28.738 0.153 0.000 1.428 214 Q HN 1.019 nan 8.270 nan 0.000 0.402 215 Y N -0.122 120.262 120.300 0.140 0.000 2.562 215 Y HA 0.788 5.339 4.550 0.000 0.000 0.345 215 Y C -1.922 174.091 175.900 0.188 0.000 1.045 215 Y CA -1.436 56.781 58.100 0.194 0.000 1.028 215 Y CB 1.572 40.159 38.460 0.211 0.000 1.297 215 Y HN 0.659 nan 8.280 nan 0.000 0.463 216 L N 2.643 124.077 121.223 0.352 0.000 2.317 216 L HA 0.764 5.104 4.340 0.000 0.000 0.281 216 L C -0.395 176.724 176.870 0.414 0.000 1.024 216 L CA -0.054 54.948 54.840 0.271 0.000 0.810 216 L CB 1.943 44.137 42.059 0.224 0.000 1.240 216 L HN 0.955 nan 8.230 nan 0.000 0.427 217 T N 5.744 120.475 114.554 0.295 0.000 2.841 217 T HA 0.683 5.033 4.350 0.000 0.000 0.285 217 T C -0.745 174.060 174.700 0.176 0.000 0.991 217 T CA -0.433 61.849 62.100 0.304 0.000 0.966 217 T CB 0.378 69.437 68.868 0.318 0.000 0.962 217 T HN 0.501 nan 8.240 nan 0.000 0.438 218 I N 3.772 124.485 120.570 0.238 0.000 2.509 218 I HA 0.794 4.964 4.170 0.000 0.000 0.293 218 I C 0.710 176.832 176.117 0.007 0.000 1.020 218 I CA -0.792 60.587 61.300 0.132 0.000 1.088 218 I CB 2.166 40.401 38.000 0.392 0.000 1.267 218 I HN 0.944 nan 8.210 nan 0.000 0.430 219 G N 4.049 112.678 108.800 -0.286 0.000 2.494 219 G HA2 0.607 4.568 3.960 0.000 0.000 0.308 219 G HA3 0.607 4.568 3.960 0.000 0.000 0.308 219 G C -1.547 173.331 174.900 -0.037 0.000 1.263 219 G CA -0.403 44.649 45.100 -0.081 0.000 0.840 219 G HN 0.604 nan 8.290 nan 0.000 0.479 220 V N -1.765 118.285 119.914 0.227 0.000 2.823 220 V HA 0.935 5.055 4.120 0.000 0.000 0.312 220 V C -0.605 175.626 176.094 0.229 0.000 1.072 220 V CA -0.924 61.493 62.300 0.195 0.000 0.937 220 V CB 1.478 33.330 31.823 0.049 0.000 1.013 220 V HN 1.195 nan 8.190 nan 0.000 0.430 221 K N 2.186 122.582 120.400 -0.006 0.000 2.395 221 K HA 0.790 5.110 4.320 0.000 0.000 0.247 221 K C -1.939 174.351 176.600 -0.516 0.000 0.973 221 K CA -0.656 55.524 56.287 -0.178 0.000 0.828 221 K CB 2.583 34.879 32.500 -0.340 0.000 1.272 221 K HN 0.523 nan 8.250 nan 0.000 0.439 222 F N 0.999 120.788 119.950 -0.268 0.000 2.520 222 F HA 0.444 4.971 4.527 0.000 0.000 0.322 222 F C -0.781 174.814 175.800 -0.341 0.000 1.103 222 F CA -0.901 56.958 58.000 -0.235 0.000 0.926 222 F CB 1.425 40.358 39.000 -0.111 0.000 1.154 222 F HN 0.359 nan 8.300 nan 0.000 0.453 223 F N 3.661 123.685 119.950 0.123 0.000 2.408 223 F HA 0.639 5.166 4.527 0.000 0.000 0.344 223 F C 0.194 176.023 175.800 0.048 0.000 1.112 223 F CA -0.469 57.554 58.000 0.039 0.000 1.096 223 F CB 1.161 40.165 39.000 0.006 0.000 1.129 223 F HN 0.304 nan 8.300 nan 0.000 0.486 224 M N 1.539 121.248 119.600 0.181 0.000 2.791 224 M HA 0.399 4.879 4.480 0.000 0.000 0.286 224 M C -0.499 175.833 176.300 0.053 0.000 1.238 224 M CA -1.182 54.174 55.300 0.092 0.000 0.762 224 M CB 2.030 34.654 32.600 0.040 0.000 1.758 224 M HN 0.316 nan 8.290 nan 0.000 0.447 225 K N 0.250 120.659 120.400 0.015 0.000 2.355 225 K HA 0.145 4.466 4.320 0.000 0.000 0.270 225 K C -0.649 175.945 176.600 -0.010 0.000 1.003 225 K CA 0.365 56.596 56.287 -0.094 0.000 0.957 225 K CB 0.070 32.471 32.500 -0.165 0.000 0.939 225 K HN 0.689 nan 8.250 nan 0.000 0.482 226 H N -0.142 118.965 119.070 0.061 0.000 2.899 226 H HA -0.176 4.380 4.556 0.000 0.000 0.282 226 H C 0.802 176.166 175.328 0.060 0.000 1.198 226 H CA 0.633 56.738 56.048 0.095 0.000 1.140 226 H CB -1.766 28.079 29.762 0.139 0.000 1.317 226 H HN 1.101 nan 8.280 nan 0.000 0.375 227 G N -0.849 108.001 108.800 0.084 0.000 2.159 227 G HA2 -0.310 3.651 3.960 0.000 0.000 0.256 227 G HA3 -0.310 3.651 3.960 0.000 0.000 0.256 227 G C 0.148 175.045 174.900 -0.005 0.000 0.977 227 G CA 0.002 45.134 45.100 0.055 0.000 0.652 227 G HN 0.572 nan 8.290 nan 0.000 0.531 228 L N 1.121 122.343 121.223 -0.001 0.000 2.361 228 L HA 0.722 5.062 4.340 0.000 0.000 0.278 228 L C 0.215 176.997 176.870 -0.147 0.000 1.113 228 L CA -0.503 54.281 54.840 -0.093 0.000 0.849 228 L CB 0.455 42.488 42.059 -0.043 0.000 1.155 228 L HN 0.161 nan 8.230 nan 0.000 0.452 229 I N 5.620 125.962 120.570 -0.380 0.000 2.530 229 I HA 0.422 4.592 4.170 0.000 0.000 0.297 229 I C -0.683 175.255 176.117 -0.299 0.000 1.011 229 I CA -0.353 60.707 61.300 -0.401 0.000 1.107 229 I CB 1.828 39.447 38.000 -0.635 0.000 1.285 229 I HN 0.488 nan 8.210 nan 0.000 0.436 230 L N 5.747 126.909 121.223 -0.102 0.000 2.376 230 L HA 0.503 4.844 4.340 0.000 0.000 0.275 230 L C -0.892 176.064 176.870 0.143 0.000 0.987 230 L CA -0.399 54.457 54.840 0.027 0.000 0.828 230 L CB 1.568 43.650 42.059 0.038 0.000 1.249 230 L HN 0.587 nan 8.230 nan 0.000 0.409 231 E N 4.926 125.229 120.200 0.172 0.000 2.199 231 E HA 0.484 4.835 4.350 0.000 0.000 0.269 231 E C -1.150 175.617 176.600 0.278 0.000 0.899 231 E CA -0.696 55.863 56.400 0.265 0.000 0.772 231 E CB 3.005 32.889 29.700 0.307 0.000 1.155 231 E HN 0.411 nan 8.360 nan 0.000 0.408 232 L N 3.838 125.260 121.223 0.332 0.000 2.295 232 L HA 0.278 4.618 4.340 0.000 0.000 0.281 232 L C -0.548 176.573 176.870 0.419 0.000 1.018 232 L CA -0.340 54.694 54.840 0.322 0.000 0.841 232 L CB 0.790 42.998 42.059 0.248 0.000 1.218 232 L HN 0.527 nan 8.230 nan 0.000 0.424 233 Q N 3.424 123.472 119.800 0.414 0.000 2.399 233 Q HA 0.640 4.980 4.340 0.000 0.000 0.276 233 Q C -1.376 174.729 176.000 0.175 0.000 1.098 233 Q CA -1.155 54.841 55.803 0.322 0.000 0.827 233 Q CB 2.839 31.741 28.738 0.273 0.000 1.386 233 Q HN 0.324 nan 8.270 nan 0.000 0.443 234 K N 1.358 121.756 120.400 -0.004 0.000 2.324 234 K HA 0.606 4.926 4.320 0.000 0.000 0.253 234 K C -1.130 175.245 176.600 -0.375 0.000 0.932 234 K CA -0.572 55.469 56.287 -0.410 0.000 0.799 234 K CB 1.816 33.916 32.500 -0.666 0.000 1.154 234 K HN 0.536 nan 8.250 nan 0.000 0.425 235 I N 1.872 122.124 120.570 -0.529 0.000 2.465 235 I HA 0.415 4.586 4.170 0.000 0.000 0.291 235 I C -0.809 175.079 176.117 -0.380 0.000 1.014 235 I CA -0.810 60.360 61.300 -0.217 0.000 1.093 235 I CB 1.542 39.487 38.000 -0.092 0.000 1.267 235 I HN 0.379 nan 8.210 nan 0.000 0.431 236 W N 5.022 126.386 121.300 0.106 0.000 2.656 236 W HA 0.390 5.050 4.660 0.000 0.000 0.327 236 W C -0.275 176.332 176.519 0.147 0.000 1.041 236 W CA -0.537 56.859 57.345 0.085 0.000 1.229 236 W CB 2.049 31.549 29.460 0.066 0.000 1.397 236 W HN 0.481 nan 8.180 nan 0.000 0.479 237 Q N 2.598 122.581 119.800 0.304 0.000 2.293 237 Q HA 0.511 4.851 4.340 0.000 0.000 0.251 237 Q C -1.017 175.144 176.000 0.269 0.000 0.930 237 Q CA 0.095 56.065 55.803 0.279 0.000 0.893 237 Q CB 1.068 29.904 28.738 0.163 0.000 1.215 237 Q HN 0.507 nan 8.270 nan 0.000 0.425 238 I N 3.904 124.628 120.570 0.257 0.000 2.410 238 I HA 0.352 4.523 4.170 0.000 0.000 0.286 238 I C -0.650 175.569 176.117 0.170 0.000 1.009 238 I CA -0.452 60.963 61.300 0.191 0.000 1.111 238 I CB 1.618 39.719 38.000 0.168 0.000 1.262 238 I HN 0.745 nan 8.210 nan 0.000 0.443 239 E N 4.726 125.000 120.200 0.123 0.000 2.445 239 E HA 0.342 4.692 4.350 0.000 0.000 0.273 239 E C -0.153 176.482 176.600 0.058 0.000 0.961 239 E CA -0.835 55.625 56.400 0.101 0.000 0.807 239 E CB 1.715 31.474 29.700 0.098 0.000 1.362 239 E HN 0.342 nan 8.360 nan 0.000 0.453 240 E N 0.535 120.758 120.200 0.038 0.000 2.072 240 E HA -0.095 4.255 4.350 0.000 0.000 0.191 240 E C 1.122 177.735 176.600 0.022 0.000 0.985 240 E CA 0.990 57.400 56.400 0.017 0.000 0.801 240 E CB -0.151 29.552 29.700 0.005 0.000 0.750 240 E HN 0.548 nan 8.360 nan 0.000 0.452 241 A N 1.289 124.126 122.820 0.028 0.000 2.711 241 A HA 0.383 4.703 4.320 0.000 0.000 0.242 241 A C 0.772 178.375 177.584 0.032 0.000 1.607 241 A CA 0.796 52.848 52.037 0.026 0.000 1.370 241 A CB -1.163 17.851 19.000 0.024 0.000 0.934 241 A HN 0.201 nan 8.150 nan 0.000 0.628 242 G N 0.278 109.098 108.800 0.033 0.000 2.787 242 G HA2 -0.167 3.793 3.960 0.000 0.000 0.685 242 G HA3 -0.167 3.793 3.960 0.000 0.000 0.685 242 G C -0.751 174.187 174.900 0.063 0.000 1.437 242 G CA -0.481 44.642 45.100 0.040 0.000 0.872 242 G HN 0.654 nan 8.290 nan 0.000 0.566 243 N N 0.036 118.780 118.700 0.074 0.000 2.443 243 N HA 0.669 5.409 4.740 0.000 0.000 0.295 243 N C -0.026 175.588 175.510 0.174 0.000 1.076 243 N CA 0.076 53.202 53.050 0.127 0.000 0.919 243 N CB 1.834 40.384 38.487 0.104 0.000 1.176 243 N HN 1.146 nan 8.380 nan 0.000 0.487 244 S N -0.136 115.686 115.700 0.203 0.000 2.502 244 S HA 0.227 4.697 4.470 0.000 0.000 0.304 244 S C -0.439 174.258 174.600 0.161 0.000 1.097 244 S CA -0.967 57.332 58.200 0.165 0.000 1.045 244 S CB 2.171 65.415 63.200 0.073 0.000 1.019 244 S HN 0.544 nan 8.310 nan 0.000 0.481 245 Q N 2.375 122.216 119.800 0.069 0.000 2.344 245 Q HA 0.229 4.569 4.340 0.000 0.000 0.253 245 Q C 0.170 176.005 176.000 -0.274 0.000 1.050 245 Q CA -0.563 55.048 55.803 -0.319 0.000 0.912 245 Q CB 0.220 28.648 28.738 -0.515 0.000 1.258 245 Q HN 0.780 nan 8.270 nan 0.000 0.443 246 I N 2.885 123.300 120.570 -0.258 0.000 2.335 246 I HA -0.243 3.927 4.170 0.000 0.000 0.251 246 I C 2.109 178.084 176.117 -0.237 0.000 1.129 246 I CA 1.632 62.809 61.300 -0.205 0.000 1.402 246 I CB -0.458 37.428 38.000 -0.189 0.000 1.069 246 I HN 0.687 nan 8.210 nan 0.000 0.424 247 T N -3.287 111.061 114.554 -0.344 0.000 3.235 247 T HA 0.140 4.490 4.350 0.000 0.000 0.251 247 T C 0.909 175.421 174.700 -0.313 0.000 1.060 247 T CA -0.105 61.806 62.100 -0.316 0.000 0.949 247 T CB -0.585 68.054 68.868 -0.382 0.000 1.020 247 T HN 0.139 nan 8.240 nan 0.000 0.564 248 S N 0.984 116.518 115.700 -0.276 0.000 2.931 248 S HA 0.321 4.791 4.470 0.000 0.000 0.342 248 S C 1.648 176.155 174.600 -0.156 0.000 1.220 248 S CA 1.173 59.252 58.200 -0.201 0.000 1.045 248 S CB -0.845 62.279 63.200 -0.127 0.000 0.758 248 S HN 1.163 nan 8.310 nan 0.000 0.508 249 G N 3.105 111.814 108.800 -0.151 0.000 2.436 249 G HA2 0.014 3.975 3.960 0.000 0.000 0.204 249 G HA3 0.014 3.975 3.960 0.000 0.000 0.204 249 G C 0.499 175.345 174.900 -0.089 0.000 1.026 249 G CA 0.079 45.123 45.100 -0.094 0.000 0.658 249 G HN 1.555 nan 8.290 nan 0.000 0.499 250 G N -0.953 107.749 108.800 -0.164 0.000 2.604 250 G HA2 0.633 4.593 3.960 0.000 0.000 0.242 250 G HA3 0.633 4.593 3.960 0.000 0.000 0.242 250 G C -1.686 173.033 174.900 -0.301 0.000 1.208 250 G CA -0.357 44.685 45.100 -0.098 0.000 0.912 250 G HN 0.647 nan 8.290 nan 0.000 0.502 251 F N -0.148 119.802 119.950 0.000 0.000 2.532 251 F HA 0.647 5.174 4.527 0.000 0.000 0.321 251 F C -0.125 175.702 175.800 0.045 0.000 1.089 251 F CA -0.755 57.258 58.000 0.021 0.000 0.926 251 F CB 2.251 41.316 39.000 0.108 0.000 1.168 251 F HN 0.363 nan 8.300 nan 0.000 0.459 252 L N 4.244 125.602 121.223 0.225 0.000 2.290 252 L HA 0.549 4.889 4.340 0.000 0.000 0.284 252 L C -1.145 175.873 176.870 0.247 0.000 1.078 252 L CA -0.382 54.579 54.840 0.201 0.000 0.815 252 L CB 0.741 42.903 42.059 0.171 0.000 1.162 252 L HN 0.584 nan 8.230 nan 0.000 0.435 253 L N 6.049 127.399 121.223 0.211 0.000 2.296 253 L HA 0.550 4.890 4.340 0.000 0.000 0.286 253 L C -0.724 176.180 176.870 0.058 0.000 1.023 253 L CA -0.022 54.903 54.840 0.141 0.000 0.812 253 L CB 0.881 42.986 42.059 0.077 0.000 1.223 253 L HN 0.758 nan 8.230 nan 0.000 0.421 254 K N 4.421 124.804 120.400 -0.028 0.000 2.443 254 K HA 0.860 5.180 4.320 0.000 0.000 0.252 254 K C -1.750 174.770 176.600 -0.134 0.000 0.933 254 K CA -0.612 55.483 56.287 -0.321 0.000 0.792 254 K CB 1.768 34.038 32.500 -0.383 0.000 1.185 254 K HN 0.722 nan 8.250 nan 0.000 0.425 255 A N 3.994 126.695 122.820 -0.199 0.000 2.330 255 A HA 0.680 5.000 4.320 0.000 0.000 0.313 255 A C -1.649 175.923 177.584 -0.020 0.000 1.124 255 A CA -0.624 51.358 52.037 -0.091 0.000 0.774 255 A CB 0.394 19.333 19.000 -0.103 0.000 1.198 255 A HN 0.790 nan 8.150 nan 0.000 0.465 256 Y N -0.374 119.857 120.300 -0.115 0.000 2.705 256 Y HA 0.854 5.404 4.550 0.000 0.000 0.332 256 Y C -1.436 174.455 175.900 -0.016 0.000 1.221 256 Y CA -1.657 56.400 58.100 -0.072 0.000 1.059 256 Y CB 1.163 39.577 38.460 -0.077 0.000 1.298 256 Y HN 0.494 nan 8.280 nan 0.000 0.459 257 I N 1.742 122.373 120.570 0.101 0.000 2.680 257 I HA 0.276 4.446 4.170 0.000 0.000 0.291 257 I C -1.562 174.669 176.117 0.191 0.000 1.244 257 I CA -0.715 60.614 61.300 0.049 0.000 1.042 257 I CB 2.394 40.408 38.000 0.024 0.000 1.277 257 I HN 0.715 nan 8.210 nan 0.000 0.423 258 N N 4.813 123.629 118.700 0.193 0.000 2.421 258 N HA 0.573 5.313 4.740 0.000 0.000 0.285 258 N C -0.997 174.584 175.510 0.118 0.000 1.027 258 N CA -0.627 52.528 53.050 0.175 0.000 0.918 258 N CB 2.329 40.929 38.487 0.187 0.000 1.152 258 N HN 0.321 nan 8.380 nan 0.000 0.485 259 V N 0.270 120.244 119.914 0.100 0.000 2.444 259 V HA 0.361 4.481 4.120 0.000 0.000 0.294 259 V C 0.831 176.967 176.094 0.069 0.000 1.022 259 V CA -0.615 61.734 62.300 0.083 0.000 0.850 259 V CB 1.486 33.357 31.823 0.080 0.000 0.992 259 V HN 0.738 nan 8.190 nan 0.000 0.426 260 S N 4.175 119.911 115.700 0.060 0.000 2.428 260 S HA -0.052 4.418 4.470 0.000 0.000 0.230 260 S C 1.690 176.315 174.600 0.043 0.000 1.014 260 S CA 0.348 58.578 58.200 0.049 0.000 0.957 260 S CB -0.367 62.858 63.200 0.042 0.000 0.784 260 S HN 0.812 nan 8.310 nan 0.000 0.499 261 R N 1.754 122.280 120.500 0.043 0.000 2.247 261 R HA 0.145 4.486 4.340 0.000 0.000 0.179 261 R C 2.359 178.682 176.300 0.038 0.000 0.910 261 R CA 1.513 57.636 56.100 0.038 0.000 1.095 261 R CB -1.662 28.662 30.300 0.039 0.000 0.663 261 R HN 0.571 nan 8.270 nan 0.000 0.538 262 G N -1.573 107.252 108.800 0.042 0.000 2.399 262 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 262 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 262 G C 0.766 175.687 174.900 0.035 0.000 1.096 262 G CA 0.746 45.870 45.100 0.040 0.000 0.650 262 G HN 0.531 nan 8.290 nan 0.000 0.512 263 T N -1.240 113.332 114.554 0.030 0.000 3.278 263 T HA 0.433 4.784 4.350 0.000 0.000 0.251 263 T C 0.103 174.818 174.700 0.024 0.000 1.039 263 T CA 0.835 62.951 62.100 0.025 0.000 0.935 263 T CB 0.570 69.451 68.868 0.021 0.000 1.034 263 T HN 0.382 nan 8.240 nan 0.000 0.575 264 D N 0.807 121.225 120.400 0.029 0.000 2.404 264 D HA 0.260 4.900 4.640 0.000 0.000 0.267 264 D C 0.938 177.258 176.300 0.033 0.000 1.194 264 D CA -0.569 53.448 54.000 0.027 0.000 0.910 264 D CB 0.566 41.381 40.800 0.025 0.000 1.090 264 D HN 0.023 nan 8.370 nan 0.000 0.511 265 I N 2.011 122.598 120.570 0.029 0.000 2.182 265 I HA -0.347 3.823 4.170 0.000 0.000 0.248 265 I C 2.001 178.144 176.117 0.042 0.000 1.073 265 I CA 1.384 62.704 61.300 0.033 0.000 1.335 265 I CB -0.295 37.721 38.000 0.026 0.000 1.031 265 I HN 0.381 nan 8.210 nan 0.000 0.420 266 D N 0.139 120.562 120.400 0.038 0.000 2.078 266 D HA -0.209 4.431 4.640 0.000 0.000 0.193 266 D C 2.351 178.699 176.300 0.081 0.000 0.990 266 D CA 1.496 55.523 54.000 0.046 0.000 0.827 266 D CB -0.280 40.530 40.800 0.017 0.000 0.975 266 D HN 0.288 nan 8.370 nan 0.000 0.451 267 R N 0.124 120.665 120.500 0.068 0.000 2.152 267 R HA -0.117 4.223 4.340 0.000 0.000 0.232 267 R C 2.110 178.491 176.300 0.134 0.000 1.117 267 R CA 0.666 56.831 56.100 0.109 0.000 0.981 267 R CB -0.073 30.269 30.300 0.071 0.000 0.870 267 R HN 0.067 nan 8.270 nan 0.000 0.451 268 I N 0.849 121.474 120.570 0.091 0.000 2.333 268 I HA -0.144 4.026 4.170 0.000 0.000 0.246 268 I C 1.393 177.550 176.117 0.066 0.000 1.106 268 I CA 1.315 62.659 61.300 0.073 0.000 1.411 268 I CB -0.908 37.125 38.000 0.054 0.000 1.082 268 I HN 0.249 nan 8.210 nan 0.000 0.420 269 N N -0.972 117.771 118.700 0.073 0.000 2.331 269 N HA -0.223 4.518 4.740 0.000 0.000 0.180 269 N C 1.874 177.420 175.510 0.060 0.000 1.019 269 N CA 0.594 53.678 53.050 0.055 0.000 0.881 269 N CB -0.070 38.449 38.487 0.055 0.000 0.972 269 N HN 0.273 nan 8.380 nan 0.000 0.435 270 Y N 1.961 122.250 120.300 -0.018 0.000 2.220 270 Y HA -0.103 4.448 4.550 0.000 0.000 0.291 270 Y C 2.343 178.214 175.900 -0.049 0.000 1.129 270 Y CA 1.266 59.341 58.100 -0.042 0.000 1.161 270 Y CB -0.459 37.977 38.460 -0.040 0.000 0.997 270 Y HN -0.083 nan 8.280 nan 0.000 0.522 271 T N 0.474 115.010 114.554 -0.029 0.000 2.821 271 T HA -0.150 4.200 4.350 0.000 0.000 0.267 271 T C 1.610 176.242 174.700 -0.114 0.000 1.046 271 T CA 1.657 63.709 62.100 -0.081 0.000 1.139 271 T CB -0.162 68.730 68.868 0.039 0.000 0.871 271 T HN 0.463 nan 8.240 nan 0.000 0.454 272 E N 0.761 120.919 120.200 -0.070 0.000 2.051 272 E HA -0.110 4.240 4.350 0.000 0.000 0.192 272 E C 2.466 179.000 176.600 -0.109 0.000 0.991 272 E CA 1.371 57.736 56.400 -0.058 0.000 0.799 272 E CB -0.324 29.362 29.700 -0.024 0.000 0.748 272 E HN 0.389 nan 8.360 nan 0.000 0.449 273 T N 1.331 115.786 114.554 -0.164 0.000 2.665 273 T HA -0.166 4.185 4.350 0.000 0.000 0.268 273 T C 2.163 176.715 174.700 -0.245 0.000 1.035 273 T CA 1.461 63.440 62.100 -0.202 0.000 1.151 273 T CB -0.344 68.370 68.868 -0.257 0.000 0.862 273 T HN -0.021 nan 8.240 nan 0.000 0.438 274 V N 1.458 121.153 119.914 -0.364 0.000 2.287 274 V HA -0.145 3.975 4.120 0.000 0.000 0.248 274 V C 2.524 178.525 176.094 -0.156 0.000 1.053 274 V CA 1.328 63.450 62.300 -0.298 0.000 1.027 274 V CB -0.715 30.914 31.823 -0.323 0.000 0.646 274 V HN 0.318 nan 8.190 nan 0.000 0.447 275 L N -1.046 120.103 121.223 -0.124 0.000 2.046 275 L HA -0.122 4.219 4.340 0.000 0.000 0.208 275 L C 2.419 179.250 176.870 -0.065 0.000 1.077 275 L CA 1.958 56.752 54.840 -0.076 0.000 0.747 275 L CB -1.177 40.853 42.059 -0.047 0.000 0.896 275 L HN 0.267 nan 8.230 nan 0.000 0.432 276 M N -0.571 118.988 119.600 -0.069 0.000 2.108 276 M HA -0.190 4.290 4.480 0.000 0.000 0.261 276 M C 1.930 178.198 176.300 -0.054 0.000 1.066 276 M CA 1.320 56.589 55.300 -0.052 0.000 1.107 276 M CB -1.453 31.116 32.600 -0.052 0.000 1.356 276 M HN 0.304 nan 8.290 nan 0.000 0.406 277 N N 0.519 119.174 118.700 -0.074 0.000 2.289 277 N HA -0.119 4.621 4.740 0.000 0.000 0.184 277 N C 1.724 177.204 175.510 -0.049 0.000 1.016 277 N CA 0.839 53.852 53.050 -0.062 0.000 0.872 277 N CB -0.366 38.075 38.487 -0.077 0.000 0.973 277 N HN 0.236 nan 8.380 nan 0.000 0.433 278 L N 1.749 122.939 121.223 -0.055 0.000 2.023 278 L HA -0.042 4.298 4.340 0.000 0.000 0.205 278 L C 2.253 179.098 176.870 -0.041 0.000 1.073 278 L CA 1.697 56.507 54.840 -0.051 0.000 0.745 278 L CB -0.696 41.327 42.059 -0.061 0.000 0.900 278 L HN -0.005 nan 8.230 nan 0.000 0.435 279 K N -0.283 120.094 120.400 -0.037 0.000 2.001 279 K HA -0.320 4.000 4.320 0.000 0.000 0.214 279 K C 2.306 178.895 176.600 -0.018 0.000 1.050 279 K CA 2.185 58.457 56.287 -0.025 0.000 0.934 279 K CB -0.198 32.292 32.500 -0.017 0.000 0.718 279 K HN 0.157 nan 8.250 nan 0.000 0.443 280 K N 1.318 121.706 120.400 -0.019 0.000 2.020 280 K HA -0.228 4.092 4.320 0.000 0.000 0.212 280 K C 1.994 178.589 176.600 -0.008 0.000 1.050 280 K CA 2.287 58.566 56.287 -0.013 0.000 0.929 280 K CB -0.347 32.142 32.500 -0.018 0.000 0.714 280 K HN 0.335 nan 8.250 nan 0.000 0.443 281 E N -0.099 120.093 120.200 -0.014 0.000 2.070 281 E HA -0.189 4.162 4.350 0.000 0.000 0.197 281 E C 1.728 178.333 176.600 0.008 0.000 1.004 281 E CA 1.603 57.998 56.400 -0.008 0.000 0.805 281 E CB -0.103 29.587 29.700 -0.018 0.000 0.744 281 E HN 0.393 nan 8.360 nan 0.000 0.451 282 L N 0.948 122.174 121.223 0.004 0.000 2.554 282 L HA 0.025 4.365 4.340 0.000 0.000 0.226 282 L C 1.409 178.305 176.870 0.044 0.000 1.137 282 L CA -0.161 54.696 54.840 0.029 0.000 0.863 282 L CB -0.281 41.764 42.059 -0.023 0.000 0.985 282 L HN 0.235 nan 8.230 nan 0.000 0.451 283 Q N 0.974 120.789 119.800 0.025 0.000 2.310 283 Q HA -0.021 4.319 4.340 0.000 0.000 0.315 283 Q C 1.199 177.232 176.000 0.055 0.000 1.081 283 Q CA 1.143 56.963 55.803 0.027 0.000 0.981 283 Q CB 0.364 29.111 28.738 0.015 0.000 1.184 283 Q HN 0.399 nan 8.270 nan 0.000 0.389 284 G N 2.848 111.682 108.800 0.056 0.000 2.179 284 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 284 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 284 G C 0.133 175.124 174.900 0.152 0.000 0.977 284 G CA 0.604 45.749 45.100 0.076 0.000 0.641 284 G HN 0.842 nan 8.290 nan 0.000 0.533 285 Y N -0.675 119.618 120.300 -0.012 0.000 2.731 285 Y HA 0.668 5.218 4.550 0.000 0.000 0.269 285 Y C 0.551 176.447 175.900 -0.008 0.000 1.156 285 Y CA 0.254 58.346 58.100 -0.014 0.000 1.191 285 Y CB 1.050 39.495 38.460 -0.026 0.000 1.382 285 Y HN 0.374 nan 8.280 nan 0.000 0.477 286 I N 2.392 122.846 120.570 -0.195 0.000 2.649 286 I HA 0.226 4.396 4.170 0.000 0.000 0.289 286 I C -1.795 174.258 176.117 -0.107 0.000 1.222 286 I CA -0.653 60.493 61.300 -0.256 0.000 1.046 286 I CB 1.813 39.543 38.000 -0.451 0.000 1.272 286 I HN 0.294 nan 8.210 nan 0.000 0.425 287 E N 7.952 128.116 120.200 -0.059 0.000 2.174 287 E HA 0.553 4.903 4.350 0.000 0.000 0.282 287 E C -1.653 174.943 176.600 -0.007 0.000 0.992 287 E CA -0.723 55.664 56.400 -0.022 0.000 0.803 287 E CB 1.811 31.509 29.700 -0.003 0.000 1.090 287 E HN 0.575 nan 8.360 nan 0.000 0.396 288 L N 3.459 124.682 121.223 -0.001 0.000 2.282 288 L HA 0.478 4.818 4.340 0.000 0.000 0.288 288 L C -0.212 176.683 176.870 0.041 0.000 1.033 288 L CA -0.528 54.325 54.840 0.021 0.000 0.807 288 L CB 1.233 43.290 42.059 -0.004 0.000 1.209 288 L HN 0.819 nan 8.230 nan 0.000 0.423 289 S N 1.615 117.362 115.700 0.079 0.000 2.697 289 S HA 0.656 5.126 4.470 0.000 0.000 0.289 289 S C -0.667 174.004 174.600 0.119 0.000 1.149 289 S CA -0.915 57.330 58.200 0.075 0.000 0.850 289 S CB 1.923 65.154 63.200 0.052 0.000 1.151 289 S HN 0.135 nan 8.310 nan 0.000 0.491 290 V N 3.426 123.392 119.914 0.087 0.000 2.408 290 V HA 0.388 4.508 4.120 0.000 0.000 0.267 290 V C -1.652 174.475 176.094 0.055 0.000 1.047 290 V CA -1.185 61.172 62.300 0.096 0.000 0.937 290 V CB 0.241 32.102 31.823 0.063 0.000 0.999 290 V HN 0.825 nan 8.190 nan 0.000 0.472 291 P HA 0.120 nan 4.420 nan 0.000 0.274 291 P C -0.461 176.808 177.300 -0.053 0.000 1.246 291 P CA -0.472 62.587 63.100 -0.067 0.000 0.795 291 P CB 0.723 32.275 31.700 -0.247 0.000 1.006 292 D N 1.015 121.376 120.400 -0.065 0.000 2.450 292 D HA -0.030 4.610 4.640 0.000 0.000 0.247 292 D C 1.484 177.755 176.300 -0.049 0.000 1.162 292 D CA 0.164 54.136 54.000 -0.047 0.000 0.879 292 D CB 0.688 41.458 40.800 -0.050 0.000 1.163 292 D HN 0.218 nan 8.370 nan 0.000 0.472 293 R N 2.570 123.054 120.500 -0.026 0.000 2.112 293 R HA -0.202 4.138 4.340 0.000 0.000 0.242 293 R C 1.821 178.105 176.300 -0.027 0.000 1.137 293 R CA 1.200 57.289 56.100 -0.019 0.000 0.944 293 R CB -0.196 30.101 30.300 -0.005 0.000 0.857 293 R HN 0.584 nan 8.270 nan 0.000 0.435 294 Q N 0.274 120.058 119.800 -0.028 0.000 2.376 294 Q HA -0.071 4.270 4.340 0.000 0.000 0.211 294 Q C 1.628 177.601 176.000 -0.045 0.000 0.986 294 Q CA 1.209 56.994 55.803 -0.030 0.000 0.886 294 Q CB -0.075 28.645 28.738 -0.029 0.000 0.927 294 Q HN 0.250 nan 8.270 nan 0.000 0.457 295 S N -0.369 115.293 115.700 -0.063 0.000 2.575 295 S HA 0.213 4.683 4.470 0.000 0.000 0.215 295 S C 1.120 175.665 174.600 -0.092 0.000 0.966 295 S CA 0.076 58.223 58.200 -0.088 0.000 0.911 295 S CB 0.237 63.367 63.200 -0.117 0.000 0.780 295 S HN 0.318 nan 8.310 nan 0.000 0.514 296 M N 1.329 120.890 119.600 -0.066 0.000 2.809 296 M HA 0.287 4.767 4.480 0.000 0.000 0.388 296 M C -0.946 175.349 176.300 -0.009 0.000 1.248 296 M CA -0.096 55.176 55.300 -0.046 0.000 0.885 296 M CB 0.727 33.297 32.600 -0.050 0.000 1.386 296 M HN -0.113 nan 8.290 nan 0.000 0.509 297 D N 0.665 121.061 120.400 -0.007 0.000 2.440 297 D HA 0.248 4.888 4.640 0.000 0.000 0.239 297 D C 0.554 176.868 176.300 0.024 0.000 1.084 297 D CA -0.052 53.955 54.000 0.010 0.000 0.843 297 D CB 1.396 42.198 40.800 0.003 0.000 1.097 297 D HN 0.237 nan 8.370 nan 0.000 0.531 298 S N 2.935 118.663 115.700 0.046 0.000 2.577 298 S HA 0.199 4.669 4.470 0.000 0.000 0.219 298 S C 0.927 175.571 174.600 0.073 0.000 0.962 298 S CA -0.488 57.755 58.200 0.072 0.000 0.921 298 S CB 0.126 63.383 63.200 0.095 0.000 0.789 298 S HN 0.310 nan 8.310 nan 0.000 0.497 299 R N 0.828 121.360 120.500 0.053 0.000 2.784 299 R HA 0.387 4.727 4.340 0.000 0.000 0.266 299 R C 0.034 176.360 176.300 0.043 0.000 1.044 299 R CA -0.210 55.921 56.100 0.051 0.000 1.151 299 R CB 0.420 30.742 30.300 0.037 0.000 1.037 299 R HN 0.145 nan 8.270 nan 0.000 0.478 300 V N 0.000 119.938 119.914 0.040 0.000 2.409 300 V HA 0.000 4.120 4.120 0.000 0.000 0.244 300 V CA 0.000 62.314 62.300 0.023 0.000 1.235 300 V CB 0.000 31.831 31.823 0.013 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556