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 3oyb_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDAELDQLLQ GHYIKGYPKQ YTYFLEDGKV KVSRPEGVKI IPPQSDRQKI DATA SEQUENCE VLQAHNLAHT GREATLLKIA NLYWWPNMRK DVVKQLGRCQ QCLITNASNK DATA SEQUENCE ASGPILRPDR PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP DATA SEQUENCE TKAPSTSATV KSLNVLTSIA IPKVIHSDQG AAFTSSTFAE WAKERGIHLE DATA SEQUENCE FSTPYHPQSS GKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY DATA SEQUENCE SPVLKYTPHQ LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHPST DATA SEQUENCE PPASSRSWSP VVGQLVQERV ARPASLRPRW HKPSTVLKVL NPRTVVILDH DATA SEQUENCE LGNNRTVSID NLKPTSHQ 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.825 176.870 -0.075 0.000 1.165 8 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 8 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 9 D N 0.921 121.282 120.400 -0.065 0.000 2.182 9 D HA 0.066 4.707 4.640 0.000 0.000 0.201 9 D C 2.079 178.342 176.300 -0.062 0.000 0.986 9 D CA 1.832 55.798 54.000 -0.055 0.000 0.847 9 D CB -0.232 40.542 40.800 -0.043 0.000 0.942 9 D HN 0.934 nan 8.370 nan 0.000 0.467 10 A N 1.439 124.218 122.820 -0.067 0.000 1.834 10 A HA -0.262 4.058 4.320 0.000 0.000 0.216 10 A C 2.139 179.662 177.584 -0.102 0.000 1.203 10 A CA 1.741 53.732 52.037 -0.076 0.000 0.621 10 A CB -0.847 18.110 19.000 -0.071 0.000 0.841 10 A HN 0.160 nan 8.150 nan 0.000 0.446 11 E N -0.922 119.209 120.200 -0.116 0.000 2.086 11 E HA -0.232 4.118 4.350 0.000 0.000 0.200 11 E C 1.873 178.339 176.600 -0.224 0.000 1.012 11 E CA 1.471 57.769 56.400 -0.171 0.000 0.812 11 E CB -0.284 29.323 29.700 -0.156 0.000 0.743 11 E HN 0.394 nan 8.360 nan 0.000 0.453 12 L N 1.238 122.357 121.223 -0.174 0.000 2.191 12 L HA -0.164 4.176 4.340 0.000 0.000 0.212 12 L C 1.930 178.730 176.870 -0.117 0.000 1.103 12 L CA 1.460 56.203 54.840 -0.162 0.000 0.769 12 L CB -0.569 41.440 42.059 -0.083 0.000 0.908 12 L HN 0.109 nan 8.230 nan 0.000 0.438 13 D N -0.695 119.650 120.400 -0.091 0.000 2.075 13 D HA -0.193 4.447 4.640 0.000 0.000 0.196 13 D C 2.068 178.337 176.300 -0.051 0.000 0.985 13 D CA 1.060 55.028 54.000 -0.055 0.000 0.834 13 D CB 0.213 40.985 40.800 -0.047 0.000 0.987 13 D HN 0.267 nan 8.370 nan 0.000 0.452 14 Q N 0.187 119.933 119.800 -0.090 0.000 2.133 14 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 14 Q C 2.163 178.151 176.000 -0.020 0.000 0.991 14 Q CA 1.093 56.850 55.803 -0.076 0.000 0.867 14 Q CB -0.312 28.311 28.738 -0.191 0.000 0.911 14 Q HN 0.222 nan 8.270 nan 0.000 0.417 15 L N -0.335 120.796 121.223 -0.155 0.000 2.083 15 L HA -0.142 4.198 4.340 0.000 0.000 0.209 15 L C 1.811 178.629 176.870 -0.086 0.000 1.083 15 L CA 1.537 56.236 54.840 -0.235 0.000 0.752 15 L CB -0.263 41.502 42.059 -0.491 0.000 0.899 15 L HN 0.270 nan 8.230 nan 0.000 0.433 16 L N -0.583 120.624 121.223 -0.027 0.000 2.093 16 L HA -0.183 4.157 4.340 0.000 0.000 0.208 16 L C 1.784 178.699 176.870 0.075 0.000 1.085 16 L CA 1.156 56.028 54.840 0.052 0.000 0.755 16 L CB -0.406 41.681 42.059 0.048 0.000 0.904 16 L HN 0.509 nan 8.230 nan 0.000 0.435 17 Q N -0.144 119.702 119.800 0.076 0.000 2.414 17 Q HA 0.159 4.499 4.340 0.000 0.000 0.286 17 Q C 1.019 177.042 176.000 0.039 0.000 0.941 17 Q CA 0.453 56.304 55.803 0.079 0.000 0.951 17 Q CB -0.031 28.773 28.738 0.111 0.000 1.188 17 Q HN 0.356 nan 8.270 nan 0.000 0.418 18 G N 0.917 109.746 108.800 0.049 0.000 2.205 18 G HA2 -0.364 3.596 3.960 0.000 0.000 0.269 18 G HA3 -0.364 3.596 3.960 0.000 0.000 0.269 18 G C -0.069 174.836 174.900 0.009 0.000 0.977 18 G CA 0.846 45.965 45.100 0.031 0.000 0.652 18 G HN 0.725 nan 8.290 nan 0.000 0.539 19 H N -1.093 117.993 119.070 0.027 0.000 2.836 19 H HA 0.379 4.935 4.556 0.000 0.000 0.368 19 H C 0.214 175.575 175.328 0.055 0.000 1.164 19 H CA 0.781 56.851 56.048 0.036 0.000 1.425 19 H CB 0.350 30.108 29.762 -0.007 0.000 1.414 19 H HN 0.348 nan 8.280 nan 0.000 0.614 20 Y N 2.466 122.839 120.300 0.122 0.000 2.341 20 Y HA 0.367 4.917 4.550 0.000 0.000 0.340 20 Y C -1.282 174.650 175.900 0.053 0.000 0.997 20 Y CA -0.891 57.253 58.100 0.073 0.000 1.149 20 Y CB 0.084 38.594 38.460 0.083 0.000 1.171 20 Y HN 0.407 nan 8.280 nan 0.000 0.494 21 I N 6.342 126.501 120.570 -0.685 0.000 2.441 21 I HA 0.269 4.439 4.170 0.000 0.000 0.295 21 I C -0.294 175.376 176.117 -0.745 0.000 0.994 21 I CA -0.872 60.075 61.300 -0.588 0.000 1.144 21 I CB 1.611 39.368 38.000 -0.406 0.000 1.314 21 I HN 0.521 nan 8.210 nan 0.000 0.445 22 K N 4.188 124.342 120.400 -0.410 0.000 2.447 22 K HA 0.305 4.625 4.320 0.000 0.000 0.281 22 K C 0.965 177.603 176.600 0.062 0.000 1.031 22 K CA 1.093 57.297 56.287 -0.137 0.000 1.019 22 K CB 0.098 32.629 32.500 0.051 0.000 0.918 22 K HN 0.922 nan 8.250 nan 0.000 0.476 23 G N 3.651 112.524 108.800 0.120 0.000 2.213 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 23 G C -0.549 174.418 174.900 0.110 0.000 0.991 23 G CA -0.102 45.051 45.100 0.088 0.000 0.629 23 G HN 0.638 nan 8.290 nan 0.000 0.517 24 Y N 2.578 122.975 120.300 0.161 0.000 2.593 24 Y HA 0.469 5.019 4.550 0.000 0.000 0.331 24 Y C -1.864 174.266 175.900 0.383 0.000 0.986 24 Y CA -2.204 56.078 58.100 0.304 0.000 1.262 24 Y CB 1.368 39.827 38.460 -0.002 0.000 1.098 24 Y HN -0.005 nan 8.280 nan 0.000 0.506 25 P HA -0.018 nan 4.420 nan 0.000 0.261 25 P C 0.630 178.244 177.300 0.523 0.000 1.183 25 P CA 0.271 63.672 63.100 0.502 0.000 0.761 25 P CB 0.843 32.807 31.700 0.440 0.000 0.785 26 K N 3.521 124.178 120.400 0.428 0.000 2.211 26 K HA -0.187 4.133 4.320 0.000 0.000 0.203 26 K C 1.872 178.589 176.600 0.195 0.000 1.050 26 K CA 2.016 58.526 56.287 0.372 0.000 0.945 26 K CB -1.261 31.393 32.500 0.258 0.000 0.732 26 K HN 0.780 nan 8.250 nan 0.000 0.451 27 Q N -1.462 118.335 119.800 -0.005 0.000 2.500 27 Q HA -0.025 4.315 4.340 0.000 0.000 0.213 27 Q C -0.366 175.414 176.000 -0.367 0.000 0.974 27 Q CA 0.321 55.989 55.803 -0.226 0.000 0.918 27 Q CB -0.428 28.091 28.738 -0.365 0.000 0.980 27 Q HN 0.648 nan 8.270 nan 0.000 0.505 28 Y N 1.348 121.619 120.300 -0.047 0.000 2.387 28 Y HA 0.287 4.838 4.550 0.000 0.000 0.330 28 Y C 0.259 175.967 175.900 -0.320 0.000 1.133 28 Y CA -1.056 56.887 58.100 -0.261 0.000 1.152 28 Y CB 1.671 39.827 38.460 -0.507 0.000 1.215 28 Y HN -0.018 nan 8.280 nan 0.000 0.466 29 T N -0.110 114.408 114.554 -0.061 0.000 2.729 29 T HA 0.401 4.751 4.350 0.000 0.000 0.296 29 T C -1.039 173.663 174.700 0.003 0.000 0.928 29 T CA -0.559 61.559 62.100 0.029 0.000 1.045 29 T CB -0.622 68.303 68.868 0.094 0.000 0.902 29 T HN 0.382 nan 8.240 nan 0.000 0.500 30 Y N 4.661 125.084 120.300 0.206 0.000 2.367 30 Y HA 0.531 5.081 4.550 0.000 0.000 0.342 30 Y C 0.148 176.166 175.900 0.196 0.000 0.979 30 Y CA -1.465 56.719 58.100 0.140 0.000 1.161 30 Y CB 0.450 38.967 38.460 0.094 0.000 1.155 30 Y HN 0.785 nan 8.280 nan 0.000 0.503 31 F N 1.041 121.089 119.950 0.163 0.000 2.679 31 F HA 0.823 5.350 4.527 0.000 0.000 0.341 31 F C -1.697 174.162 175.800 0.099 0.000 1.095 31 F CA -1.782 56.283 58.000 0.109 0.000 1.004 31 F CB 1.135 40.175 39.000 0.066 0.000 1.388 31 F HN 0.270 nan 8.300 nan 0.000 0.505 32 L N 1.071 122.474 121.223 0.301 0.000 2.325 32 L HA 0.641 4.981 4.340 0.000 0.000 0.278 32 L C -1.080 175.953 176.870 0.271 0.000 1.023 32 L CA -0.294 54.649 54.840 0.171 0.000 0.811 32 L CB 1.723 43.857 42.059 0.125 0.000 1.249 32 L HN 0.938 nan 8.230 nan 0.000 0.431 33 E N 2.820 123.117 120.200 0.161 0.000 2.422 33 E HA 0.138 4.488 4.350 0.000 0.000 0.289 33 E C -1.165 175.493 176.600 0.096 0.000 0.985 33 E CA -0.535 55.969 56.400 0.175 0.000 0.812 33 E CB 1.138 31.013 29.700 0.292 0.000 1.226 33 E HN 0.723 nan 8.360 nan 0.000 0.419 34 D N 2.788 123.237 120.400 0.081 0.000 2.931 34 D HA -0.219 4.421 4.640 0.000 0.000 0.228 34 D C 0.632 176.961 176.300 0.048 0.000 1.180 34 D CA 2.067 56.101 54.000 0.057 0.000 0.784 34 D CB -1.339 39.492 40.800 0.052 0.000 1.093 34 D HN 1.030 nan 8.370 nan 0.000 0.421 35 G N -0.694 108.136 108.800 0.050 0.000 2.160 35 G HA2 -0.342 3.618 3.960 0.000 0.000 0.244 35 G HA3 -0.342 3.618 3.960 0.000 0.000 0.244 35 G C 0.066 174.988 174.900 0.037 0.000 1.022 35 G CA 0.642 45.767 45.100 0.040 0.000 0.741 35 G HN 0.486 nan 8.290 nan 0.000 0.508 36 K N -0.633 119.790 120.400 0.037 0.000 2.513 36 K HA 0.560 4.880 4.320 0.000 0.000 0.251 36 K C 0.146 176.746 176.600 0.001 0.000 0.939 36 K CA -0.835 55.470 56.287 0.031 0.000 0.793 36 K CB 2.753 35.279 32.500 0.044 0.000 1.241 36 K HN 0.099 nan 8.250 nan 0.000 0.431 37 V N 3.914 123.834 119.914 0.010 0.000 2.521 37 V HA 0.132 4.252 4.120 0.000 0.000 0.286 37 V C -0.003 176.049 176.094 -0.069 0.000 1.034 37 V CA 0.118 62.409 62.300 -0.015 0.000 1.045 37 V CB 0.227 32.077 31.823 0.045 0.000 0.974 37 V HN 0.620 nan 8.190 nan 0.000 0.480 38 K N 3.418 123.627 120.400 -0.317 0.000 2.340 38 K HA 0.842 5.162 4.320 0.000 0.000 0.244 38 K C -1.238 175.069 176.600 -0.489 0.000 0.973 38 K CA -0.825 55.178 56.287 -0.474 0.000 0.828 38 K CB 2.850 34.855 32.500 -0.825 0.000 1.226 38 K HN 0.415 nan 8.250 nan 0.000 0.437 39 V N 0.058 119.801 119.914 -0.286 0.000 2.962 39 V HA 0.365 4.485 4.120 0.000 0.000 0.313 39 V C -1.206 174.773 176.094 -0.192 0.000 1.099 39 V CA -0.455 61.685 62.300 -0.267 0.000 0.971 39 V CB 2.205 33.828 31.823 -0.334 0.000 1.028 39 V HN 0.773 nan 8.190 nan 0.000 0.430 40 S N 5.859 121.477 115.700 -0.137 0.000 2.543 40 S HA 0.529 4.999 4.470 0.000 0.000 0.299 40 S C -0.063 174.412 174.600 -0.208 0.000 1.125 40 S CA -0.616 57.551 58.200 -0.055 0.000 1.098 40 S CB -0.410 62.840 63.200 0.083 0.000 1.063 40 S HN 0.697 nan 8.310 nan 0.000 0.493 41 R N 3.463 123.786 120.500 -0.294 0.000 2.500 41 R HA 0.294 4.635 4.340 0.000 0.000 0.277 41 R C -1.723 174.465 176.300 -0.186 0.000 1.026 41 R CA -2.060 53.786 56.100 -0.423 0.000 1.058 41 R CB 0.285 30.280 30.300 -0.508 0.000 1.078 41 R HN 0.292 nan 8.270 nan 0.000 0.509 42 P HA -0.228 nan 4.420 nan 0.000 0.218 42 P C 0.208 177.482 177.300 -0.044 0.000 1.154 42 P CA 1.578 64.654 63.100 -0.039 0.000 0.872 42 P CB 0.272 31.965 31.700 -0.011 0.000 0.790 43 E N -1.307 118.855 120.200 -0.062 0.000 2.418 43 E HA 0.282 4.632 4.350 0.000 0.000 0.197 43 E C 1.259 177.836 176.600 -0.038 0.000 1.026 43 E CA 0.734 57.109 56.400 -0.041 0.000 0.862 43 E CB -0.431 29.249 29.700 -0.035 0.000 0.799 43 E HN 0.294 nan 8.360 nan 0.000 0.518 44 G N -1.078 107.690 108.800 -0.052 0.000 2.346 44 G HA2 -0.005 3.955 3.960 0.000 0.000 0.294 44 G HA3 -0.005 3.955 3.960 0.000 0.000 0.294 44 G C -1.361 173.511 174.900 -0.045 0.000 1.294 44 G CA -0.667 44.412 45.100 -0.035 0.000 0.962 44 G HN 0.006 nan 8.290 nan 0.000 0.508 45 V N 1.999 121.906 119.914 -0.012 0.000 2.432 45 V HA 0.574 4.694 4.120 0.000 0.000 0.275 45 V C -0.042 176.038 176.094 -0.023 0.000 1.043 45 V CA -0.415 61.885 62.300 0.000 0.000 0.925 45 V CB 1.252 33.126 31.823 0.085 0.000 0.985 45 V HN 0.633 nan 8.190 nan 0.000 0.466 46 K N 4.542 124.921 120.400 -0.035 0.000 2.328 46 K HA 0.635 4.955 4.320 0.000 0.000 0.246 46 K C -0.711 175.919 176.600 0.050 0.000 0.955 46 K CA -0.816 55.480 56.287 0.015 0.000 0.817 46 K CB 2.852 35.412 32.500 0.099 0.000 1.208 46 K HN 0.434 nan 8.250 nan 0.000 0.432 47 I N 2.329 122.956 120.570 0.094 0.000 2.428 47 I HA 0.217 4.387 4.170 0.000 0.000 0.289 47 I C 0.310 176.658 176.117 0.386 0.000 1.019 47 I CA -0.470 60.940 61.300 0.184 0.000 1.351 47 I CB 0.581 38.697 38.000 0.194 0.000 1.412 47 I HN 0.277 nan 8.210 nan 0.000 0.513 48 I N 8.659 129.424 120.570 0.326 0.000 2.287 48 I HA 0.249 4.419 4.170 0.000 0.000 0.290 48 I C -2.055 174.210 176.117 0.247 0.000 1.069 48 I CA -1.851 59.686 61.300 0.395 0.000 1.237 48 I CB 0.475 38.741 38.000 0.444 0.000 1.418 48 I HN 0.275 nan 8.210 nan 0.000 0.481 49 P HA 0.220 nan 4.420 nan 0.000 0.274 49 P C -2.580 174.656 177.300 -0.108 0.000 1.231 49 P CA -1.673 61.408 63.100 -0.032 0.000 0.790 49 P CB -0.007 31.534 31.700 -0.266 0.000 0.951 50 P HA 0.036 nan 4.420 nan 0.000 0.268 50 P C 1.093 178.254 177.300 -0.232 0.000 1.205 50 P CA 0.122 63.145 63.100 -0.129 0.000 0.771 50 P CB 0.711 32.351 31.700 -0.099 0.000 0.858 51 Q N 2.648 122.317 119.800 -0.220 0.000 2.182 51 Q HA -0.263 4.078 4.340 0.000 0.000 0.213 51 Q C 1.858 177.695 176.000 -0.272 0.000 1.000 51 Q CA 2.889 58.523 55.803 -0.282 0.000 0.889 51 Q CB -0.378 28.253 28.738 -0.179 0.000 0.932 51 Q HN 0.614 nan 8.270 nan 0.000 0.415 52 S N -0.886 114.697 115.700 -0.195 0.000 2.515 52 S HA -0.091 4.380 4.470 0.000 0.000 0.231 52 S C 0.954 175.445 174.600 -0.181 0.000 0.987 52 S CA 1.077 59.180 58.200 -0.162 0.000 0.936 52 S CB 0.157 63.288 63.200 -0.115 0.000 0.766 52 S HN 0.324 nan 8.310 nan 0.000 0.528 53 D N 1.373 121.632 120.400 -0.235 0.000 2.355 53 D HA 0.195 4.835 4.640 0.000 0.000 0.206 53 D C 2.111 178.204 176.300 -0.345 0.000 1.010 53 D CA 0.252 54.103 54.000 -0.248 0.000 0.875 53 D CB -0.068 40.589 40.800 -0.238 0.000 0.966 53 D HN 0.376 nan 8.370 nan 0.000 0.512 54 R N 0.588 120.788 120.500 -0.499 0.000 2.081 54 R HA -0.161 4.179 4.340 0.000 0.000 0.235 54 R C 2.226 178.292 176.300 -0.389 0.000 1.131 54 R CA 1.356 57.015 56.100 -0.735 0.000 0.960 54 R CB -0.204 29.396 30.300 -1.167 0.000 0.856 54 R HN 0.244 nan 8.270 nan 0.000 0.436 55 Q N 1.390 121.033 119.800 -0.262 0.000 2.096 55 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 55 Q C 2.036 177.972 176.000 -0.106 0.000 0.982 55 Q CA 1.832 57.548 55.803 -0.144 0.000 0.850 55 Q CB -0.038 28.627 28.738 -0.120 0.000 0.901 55 Q HN 0.173 nan 8.270 nan 0.000 0.422 56 K N 0.051 120.378 120.400 -0.122 0.000 2.148 56 K HA -0.105 4.215 4.320 0.000 0.000 0.204 56 K C 1.980 178.539 176.600 -0.068 0.000 1.050 56 K CA 1.196 57.433 56.287 -0.083 0.000 0.942 56 K CB -0.058 32.390 32.500 -0.086 0.000 0.724 56 K HN 0.348 nan 8.250 nan 0.000 0.446 57 I N 0.477 120.981 120.570 -0.110 0.000 2.202 57 I HA -0.256 3.914 4.170 0.000 0.000 0.242 57 I C 2.181 178.317 176.117 0.032 0.000 1.091 57 I CA 0.805 62.062 61.300 -0.072 0.000 1.368 57 I CB -0.170 37.695 38.000 -0.225 0.000 1.058 57 I HN -0.054 nan 8.210 nan 0.000 0.410 58 V N 0.819 120.768 119.914 0.058 0.000 2.332 58 V HA -0.295 3.825 4.120 0.000 0.000 0.248 58 V C 2.427 178.555 176.094 0.056 0.000 1.055 58 V CA 1.762 64.115 62.300 0.089 0.000 1.038 58 V CB -0.569 31.304 31.823 0.084 0.000 0.651 58 V HN 0.351 nan 8.190 nan 0.000 0.450 59 L N -0.472 120.764 121.223 0.022 0.000 2.046 59 L HA -0.200 4.140 4.340 0.000 0.000 0.208 59 L C 2.487 179.377 176.870 0.032 0.000 1.077 59 L CA 1.952 56.809 54.840 0.028 0.000 0.747 59 L CB -0.559 41.499 42.059 -0.001 0.000 0.896 59 L HN 0.312 nan 8.230 nan 0.000 0.432 60 Q N -1.234 118.577 119.800 0.018 0.000 2.084 60 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 60 Q C 2.245 178.250 176.000 0.009 0.000 0.978 60 Q CA 1.716 57.525 55.803 0.010 0.000 0.844 60 Q CB -0.271 28.480 28.738 0.023 0.000 0.898 60 Q HN 0.685 nan 8.270 nan 0.000 0.426 61 A N 0.115 122.960 122.820 0.042 0.000 1.858 61 A HA -0.282 4.039 4.320 0.000 0.000 0.216 61 A C 1.782 179.367 177.584 0.001 0.000 1.190 61 A CA 2.019 54.078 52.037 0.038 0.000 0.617 61 A CB -1.064 17.979 19.000 0.071 0.000 0.827 61 A HN 0.552 nan 8.150 nan 0.000 0.443 62 H N 0.431 119.461 119.070 -0.066 0.000 2.353 62 H HA -0.115 4.441 4.556 0.000 0.000 0.298 62 H C 1.628 176.822 175.328 -0.224 0.000 1.103 62 H CA 2.152 58.135 56.048 -0.110 0.000 1.293 62 H CB -0.105 29.600 29.762 -0.095 0.000 1.372 62 H HN 0.415 nan 8.280 nan 0.000 0.501 63 N N 0.210 118.729 118.700 -0.303 0.000 2.512 63 N HA -0.061 4.679 4.740 0.000 0.000 0.183 63 N C 1.883 177.160 175.510 -0.387 0.000 1.073 63 N CA 0.580 53.312 53.050 -0.530 0.000 0.911 63 N CB -0.098 38.233 38.487 -0.260 0.000 0.964 63 N HN 0.424 nan 8.380 nan 0.000 0.447 64 L N -0.036 121.048 121.223 -0.232 0.000 1.990 64 L HA -0.171 4.169 4.340 0.000 0.000 0.213 64 L C 1.465 178.258 176.870 -0.128 0.000 1.072 64 L CA 1.720 56.481 54.840 -0.132 0.000 0.755 64 L CB -0.233 41.777 42.059 -0.082 0.000 0.889 64 L HN 0.147 nan 8.230 nan 0.000 0.432 65 A N -3.742 118.972 122.820 -0.177 0.000 2.630 65 A HA 0.178 4.499 4.320 0.000 0.000 0.287 65 A C 0.027 177.560 177.584 -0.085 0.000 1.040 65 A CA -0.409 51.573 52.037 -0.091 0.000 0.971 65 A CB -0.069 18.902 19.000 -0.048 0.000 1.241 65 A HN 0.445 nan 8.150 nan 0.000 0.558 66 H N 1.536 120.390 119.070 -0.360 0.000 2.677 66 H HA -0.143 4.413 4.556 0.000 0.000 0.321 66 H C 0.287 175.414 175.328 -0.336 0.000 1.171 66 H CA 1.288 56.991 56.048 -0.575 0.000 1.139 66 H CB -2.014 27.616 29.762 -0.219 0.000 1.515 66 H HN 0.741 nan 8.280 nan 0.000 0.423 67 T N -2.052 112.343 114.554 -0.266 0.000 2.904 67 T HA 0.526 4.876 4.350 0.000 0.000 0.290 67 T C 1.367 176.157 174.700 0.150 0.000 1.018 67 T CA -0.259 61.831 62.100 -0.016 0.000 1.075 67 T CB 2.486 71.339 68.868 -0.025 0.000 0.986 67 T HN 0.396 nan 8.240 nan 0.000 0.523 68 G N 0.403 109.275 108.800 0.120 0.000 2.485 68 G HA2 0.205 4.165 3.960 0.000 0.000 0.260 68 G HA3 0.205 4.165 3.960 0.000 0.000 0.260 68 G C 0.892 175.833 174.900 0.068 0.000 1.459 68 G CA -0.587 44.585 45.100 0.120 0.000 1.060 68 G HN 0.806 nan 8.290 nan 0.000 0.546 69 R N -0.578 119.944 120.500 0.037 0.000 2.070 69 R HA -0.079 4.261 4.340 0.000 0.000 0.232 69 R C 2.329 178.625 176.300 -0.008 0.000 1.138 69 R CA 1.735 57.831 56.100 -0.007 0.000 0.936 69 R CB -0.366 29.934 30.300 0.000 0.000 0.839 69 R HN 0.499 nan 8.270 nan 0.000 0.429 70 E N 0.119 120.320 120.200 0.002 0.000 2.072 70 E HA -0.086 4.264 4.350 0.000 0.000 0.190 70 E C 1.792 178.388 176.600 -0.006 0.000 0.982 70 E CA 1.195 57.591 56.400 -0.007 0.000 0.803 70 E CB -0.222 29.477 29.700 -0.001 0.000 0.755 70 E HN 0.443 nan 8.360 nan 0.000 0.453 71 A N 0.670 123.493 122.820 0.006 0.000 2.014 71 A HA -0.083 4.237 4.320 0.000 0.000 0.218 71 A C 2.349 179.935 177.584 0.003 0.000 1.163 71 A CA 1.626 53.665 52.037 0.004 0.000 0.652 71 A CB -0.558 18.446 19.000 0.007 0.000 0.808 71 A HN 0.198 nan 8.150 nan 0.000 0.449 72 T N 0.082 114.646 114.554 0.016 0.000 2.770 72 T HA -0.092 4.258 4.350 0.000 0.000 0.263 72 T C 1.853 176.551 174.700 -0.004 0.000 1.039 72 T CA 1.380 63.494 62.100 0.024 0.000 1.142 72 T CB -0.364 68.546 68.868 0.069 0.000 0.868 72 T HN 0.321 nan 8.240 nan 0.000 0.435 73 L N 0.952 122.157 121.223 -0.030 0.000 2.012 73 L HA -0.046 4.294 4.340 0.000 0.000 0.210 73 L C 2.198 179.037 176.870 -0.052 0.000 1.073 73 L CA 1.611 56.410 54.840 -0.068 0.000 0.748 73 L CB -0.592 41.415 42.059 -0.087 0.000 0.891 73 L HN 0.214 nan 8.230 nan 0.000 0.431 74 L N -0.689 120.516 121.223 -0.030 0.000 2.042 74 L HA -0.238 4.102 4.340 0.000 0.000 0.210 74 L C 2.676 179.539 176.870 -0.012 0.000 1.076 74 L CA 1.213 56.040 54.840 -0.021 0.000 0.749 74 L CB -0.709 41.342 42.059 -0.014 0.000 0.893 74 L HN 0.201 nan 8.230 nan 0.000 0.432 75 K N 0.202 120.600 120.400 -0.002 0.000 2.032 75 K HA -0.134 4.186 4.320 0.000 0.000 0.209 75 K C 2.056 178.677 176.600 0.036 0.000 1.048 75 K CA 1.633 57.928 56.287 0.013 0.000 0.927 75 K CB -0.488 32.023 32.500 0.018 0.000 0.712 75 K HN 0.324 nan 8.250 nan 0.000 0.441 76 I N 0.934 121.529 120.570 0.042 0.000 2.179 76 I HA -0.247 3.923 4.170 0.000 0.000 0.242 76 I C 2.378 178.540 176.117 0.075 0.000 1.088 76 I CA 1.242 62.605 61.300 0.104 0.000 1.357 76 I CB -0.477 37.537 38.000 0.023 0.000 1.051 76 I HN 0.031 nan 8.210 nan 0.000 0.409 77 A N 0.921 123.732 122.820 -0.015 0.000 2.131 77 A HA -0.210 4.110 4.320 0.000 0.000 0.220 77 A C 1.965 179.545 177.584 -0.006 0.000 1.158 77 A CA 1.629 53.657 52.037 -0.016 0.000 0.665 77 A CB -0.727 18.253 19.000 -0.034 0.000 0.795 77 A HN 0.441 nan 8.150 nan 0.000 0.460 78 N N -0.116 118.574 118.700 -0.015 0.000 2.149 78 N HA -0.117 4.623 4.740 0.000 0.000 0.188 78 N C 1.432 176.883 175.510 -0.097 0.000 1.019 78 N CA 1.624 54.649 53.050 -0.042 0.000 0.857 78 N CB -0.241 38.225 38.487 -0.034 0.000 0.997 78 N HN 0.579 nan 8.380 nan 0.000 0.426 79 L N -2.313 118.801 121.223 -0.181 0.000 2.577 79 L HA 0.201 4.541 4.340 0.000 0.000 0.225 79 L C -0.267 176.320 176.870 -0.472 0.000 1.053 79 L CA 0.108 54.675 54.840 -0.454 0.000 0.866 79 L CB 0.206 41.748 42.059 -0.863 0.000 1.132 79 L HN -0.023 nan 8.230 nan 0.000 0.486 80 Y N -1.806 118.548 120.300 0.089 0.000 2.562 80 Y HA 0.435 4.985 4.550 0.000 0.000 0.343 80 Y C -0.865 175.128 175.900 0.154 0.000 1.025 80 Y CA -1.166 57.030 58.100 0.160 0.000 1.082 80 Y CB 1.542 40.161 38.460 0.265 0.000 1.264 80 Y HN -0.106 nan 8.280 nan 0.000 0.478 81 W N 3.000 124.432 121.300 0.221 0.000 3.138 81 W HA 0.597 5.258 4.660 0.000 0.000 0.331 81 W C -2.220 174.439 176.519 0.233 0.000 1.166 81 W CA -1.187 56.187 57.345 0.048 0.000 1.212 81 W CB 1.394 30.843 29.460 -0.018 0.000 1.399 81 W HN 0.626 nan 8.180 nan 0.000 0.514 82 W N 4.505 125.233 121.300 -0.953 0.000 3.025 82 W HA 0.762 5.422 4.660 0.000 0.000 0.343 82 W C -3.082 172.375 176.519 -1.769 0.000 1.246 82 W CA -2.650 54.018 57.345 -1.128 0.000 1.178 82 W CB 0.032 29.233 29.460 -0.433 0.000 1.463 82 W HN 0.143 nan 8.180 nan 0.000 0.578 83 P HA 0.088 nan 4.420 nan 0.000 0.268 83 P C -0.506 176.552 177.300 -0.403 0.000 1.204 83 P CA 0.500 63.176 63.100 -0.705 0.000 0.768 83 P CB 0.411 31.843 31.700 -0.446 0.000 0.842 84 N N 1.735 120.211 118.700 -0.372 0.000 2.727 84 N HA -0.180 4.560 4.740 0.000 0.000 0.251 84 N C 0.660 176.002 175.510 -0.281 0.000 1.040 84 N CA 0.681 53.592 53.050 -0.233 0.000 0.712 84 N CB -1.506 36.922 38.487 -0.099 0.000 0.912 84 N HN 0.538 nan 8.380 nan 0.000 0.545 85 M N -0.181 119.075 119.600 -0.573 0.000 2.117 85 M HA -0.121 4.359 4.480 0.000 0.000 0.262 85 M C 2.075 178.198 176.300 -0.296 0.000 1.065 85 M CA 1.622 56.504 55.300 -0.697 0.000 1.114 85 M CB -0.134 31.809 32.600 -1.096 0.000 1.361 85 M HN 0.223 nan 8.290 nan 0.000 0.408 86 R N 0.487 120.846 120.500 -0.235 0.000 2.120 86 R HA -0.115 4.226 4.340 0.000 0.000 0.234 86 R C 2.142 178.386 176.300 -0.094 0.000 1.123 86 R CA 1.261 57.276 56.100 -0.141 0.000 0.975 86 R CB -0.268 29.966 30.300 -0.111 0.000 0.866 86 R HN 0.387 nan 8.270 nan 0.000 0.446 87 K N 0.259 120.614 120.400 -0.075 0.000 2.097 87 K HA -0.140 4.180 4.320 0.000 0.000 0.206 87 K C 1.414 177.999 176.600 -0.025 0.000 1.049 87 K CA 1.417 57.679 56.287 -0.042 0.000 0.933 87 K CB 0.022 32.506 32.500 -0.027 0.000 0.717 87 K HN 0.170 nan 8.250 nan 0.000 0.442 88 D N 0.190 120.602 120.400 0.020 0.000 2.183 88 D HA -0.086 4.554 4.640 0.000 0.000 0.203 88 D C 1.935 178.238 176.300 0.006 0.000 0.969 88 D CA 0.700 54.738 54.000 0.062 0.000 0.842 88 D CB 0.021 40.972 40.800 0.253 0.000 0.957 88 D HN -0.062 nan 8.370 nan 0.000 0.484 89 V N 0.811 120.705 119.914 -0.033 0.000 2.270 89 V HA -0.194 3.926 4.120 0.000 0.000 0.245 89 V C 2.690 178.684 176.094 -0.166 0.000 1.043 89 V CA 1.028 63.278 62.300 -0.083 0.000 1.014 89 V CB -0.428 31.338 31.823 -0.094 0.000 0.645 89 V HN 0.039 nan 8.190 nan 0.000 0.447 90 V N -0.190 119.620 119.914 -0.174 0.000 2.392 90 V HA -0.310 3.810 4.120 0.000 0.000 0.249 90 V C 2.448 178.401 176.094 -0.235 0.000 1.059 90 V CA 2.269 64.408 62.300 -0.269 0.000 1.051 90 V CB -0.693 31.040 31.823 -0.149 0.000 0.658 90 V HN 0.538 nan 8.190 nan 0.000 0.455 91 K N -0.563 119.758 120.400 -0.131 0.000 2.044 91 K HA -0.261 4.059 4.320 0.000 0.000 0.210 91 K C 2.321 178.845 176.600 -0.128 0.000 1.049 91 K CA 1.713 57.942 56.287 -0.098 0.000 0.927 91 K CB -0.092 32.371 32.500 -0.062 0.000 0.713 91 K HN 0.388 nan 8.250 nan 0.000 0.443 92 Q N 0.444 120.150 119.800 -0.158 0.000 2.119 92 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 92 Q C 2.243 178.071 176.000 -0.287 0.000 0.972 92 Q CA 1.036 56.723 55.803 -0.193 0.000 0.847 92 Q CB -0.153 28.472 28.738 -0.188 0.000 0.903 92 Q HN 0.398 nan 8.270 nan 0.000 0.433 93 L N -0.508 120.484 121.223 -0.384 0.000 2.046 93 L HA -0.117 4.223 4.340 0.000 0.000 0.208 93 L C 2.296 179.060 176.870 -0.177 0.000 1.077 93 L CA 1.334 55.918 54.840 -0.426 0.000 0.747 93 L CB -1.034 40.607 42.059 -0.698 0.000 0.896 93 L HN 0.243 nan 8.230 nan 0.000 0.432 94 G N -0.074 108.645 108.800 -0.135 0.000 2.498 94 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 94 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 94 G C 1.657 176.546 174.900 -0.017 0.000 1.119 94 G CA 0.285 45.400 45.100 0.025 0.000 0.766 94 G HN 0.376 nan 8.290 nan 0.000 0.552 95 R N -1.242 119.222 120.500 -0.060 0.000 2.397 95 R HA 0.189 4.529 4.340 0.000 0.000 0.241 95 R C 0.019 176.299 176.300 -0.035 0.000 0.914 95 R CA -0.347 55.726 56.100 -0.045 0.000 1.071 95 R CB 0.267 30.536 30.300 -0.051 0.000 1.116 95 R HN 0.222 nan 8.270 nan 0.000 0.524 96 C N 1.844 121.120 119.300 -0.040 0.000 2.256 96 C HA 0.171 4.631 4.460 0.000 0.000 0.333 96 C C 1.735 176.747 174.990 0.035 0.000 1.183 96 C CA -0.518 58.512 59.018 0.020 0.000 1.692 96 C CB 0.422 28.194 27.740 0.052 0.000 2.274 96 C HN 0.454 nan 8.230 nan 0.000 0.509 97 Q N 2.570 122.385 119.800 0.025 0.000 2.084 97 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 97 Q C 2.085 178.086 176.000 0.002 0.000 0.978 97 Q CA 2.222 58.028 55.803 0.004 0.000 0.844 97 Q CB 0.015 28.751 28.738 -0.005 0.000 0.898 97 Q HN 0.916 nan 8.270 nan 0.000 0.426 98 Q N -1.393 118.404 119.800 -0.005 0.000 2.079 98 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 98 Q C 2.368 178.341 176.000 -0.046 0.000 0.974 98 Q CA 1.619 57.382 55.803 -0.067 0.000 0.840 98 Q CB -0.282 28.339 28.738 -0.194 0.000 0.898 98 Q HN 0.418 nan 8.270 nan 0.000 0.430 99 C N 0.386 119.704 119.300 0.031 0.000 2.432 99 C HA -0.126 4.335 4.460 0.000 0.000 0.277 99 C C 2.496 177.506 174.990 0.034 0.000 1.249 99 C CA 0.643 59.708 59.018 0.079 0.000 1.725 99 C CB -0.976 26.887 27.740 0.206 0.000 2.028 99 C HN 0.493 nan 8.230 nan 0.000 0.477 100 L N 1.077 122.310 121.223 0.016 0.000 2.131 100 L HA -0.119 4.221 4.340 0.000 0.000 0.210 100 L C 2.274 179.119 176.870 -0.042 0.000 1.092 100 L CA 1.639 56.459 54.840 -0.034 0.000 0.759 100 L CB -0.540 41.499 42.059 -0.032 0.000 0.903 100 L HN 0.519 nan 8.230 nan 0.000 0.435 101 I N -5.417 115.165 120.570 0.020 0.000 3.603 101 I HA 0.033 4.204 4.170 0.000 0.000 0.297 101 I C 1.675 177.897 176.117 0.174 0.000 1.269 101 I CA 0.502 61.862 61.300 0.099 0.000 1.361 101 I CB -0.024 38.017 38.000 0.068 0.000 1.063 101 I HN -0.055 nan 8.210 nan 0.000 0.448 102 T N 0.151 114.768 114.554 0.105 0.000 3.056 102 T HA 0.199 4.549 4.350 0.000 0.000 0.241 102 T C 0.795 175.581 174.700 0.144 0.000 1.006 102 T CA -0.117 62.050 62.100 0.112 0.000 1.115 102 T CB -0.149 68.733 68.868 0.024 0.000 0.939 102 T HN 0.210 nan 8.240 nan 0.000 0.462 103 N N 1.963 120.706 118.700 0.071 0.000 2.381 103 N HA 0.423 5.164 4.740 0.000 0.000 0.241 103 N C -0.111 175.429 175.510 0.051 0.000 1.279 103 N CA -0.006 53.069 53.050 0.042 0.000 0.896 103 N CB 0.329 38.813 38.487 -0.005 0.000 1.118 103 N HN 0.393 nan 8.380 nan 0.000 0.438 104 A N 0.294 123.152 122.820 0.063 0.000 2.271 104 A HA 0.389 4.709 4.320 0.000 0.000 0.288 104 A C 0.566 178.100 177.584 -0.083 0.000 1.094 104 A CA -0.437 51.665 52.037 0.108 0.000 0.828 104 A CB 0.361 19.434 19.000 0.122 0.000 1.091 104 A HN 0.538 nan 8.150 nan 0.000 0.493 105 S N -0.159 115.473 115.700 -0.113 0.000 2.592 105 S HA 0.270 4.740 4.470 0.000 0.000 0.271 105 S C 0.500 175.048 174.600 -0.087 0.000 1.326 105 S CA -0.061 58.012 58.200 -0.212 0.000 1.024 105 S CB 0.046 63.099 63.200 -0.244 0.000 0.921 105 S HN 0.848 nan 8.310 nan 0.000 0.527 106 N N 1.706 120.338 118.700 -0.113 0.000 2.365 106 N HA 0.275 5.015 4.740 0.000 0.000 0.257 106 N C -1.383 174.107 175.510 -0.033 0.000 1.287 106 N CA -0.476 52.546 53.050 -0.048 0.000 0.882 106 N CB 0.072 38.534 38.487 -0.042 0.000 1.250 106 N HN 0.279 nan 8.380 nan 0.000 0.507 107 K N 0.343 120.716 120.400 -0.045 0.000 2.397 107 K HA 0.738 5.058 4.320 0.000 0.000 0.253 107 K C -0.766 175.945 176.600 0.185 0.000 0.932 107 K CA -0.563 55.746 56.287 0.038 0.000 0.795 107 K CB 2.405 34.874 32.500 -0.051 0.000 1.159 107 K HN 0.252 nan 8.250 nan 0.000 0.424 108 A N 1.692 124.647 122.820 0.226 0.000 2.322 108 A HA 0.468 4.788 4.320 0.000 0.000 0.269 108 A C -0.216 177.562 177.584 0.323 0.000 1.094 108 A CA -0.394 51.782 52.037 0.232 0.000 0.807 108 A CB 0.412 19.496 19.000 0.139 0.000 1.047 108 A HN 0.696 nan 8.150 nan 0.000 0.487 109 S N 0.168 116.009 115.700 0.236 0.000 2.584 109 S HA 0.403 4.873 4.470 0.000 0.000 0.270 109 S C 0.998 175.573 174.600 -0.041 0.000 1.346 109 S CA 0.021 58.244 58.200 0.039 0.000 1.018 109 S CB 0.610 63.850 63.200 0.066 0.000 0.899 109 S HN 1.151 nan 8.310 nan 0.000 0.542 110 G N 1.780 110.478 108.800 -0.170 0.000 2.664 110 G HA2 0.351 4.311 3.960 0.000 0.000 0.242 110 G HA3 0.351 4.311 3.960 0.000 0.000 0.242 110 G C -2.554 172.318 174.900 -0.046 0.000 1.225 110 G CA -1.050 43.985 45.100 -0.108 0.000 0.849 110 G HN 0.456 nan 8.290 nan 0.000 0.581 111 P HA 0.098 nan 4.420 nan 0.000 0.269 111 P C 0.689 177.988 177.300 -0.001 0.000 1.209 111 P CA -0.046 63.053 63.100 -0.003 0.000 0.776 111 P CB 0.565 32.264 31.700 -0.002 0.000 0.876 112 I N -0.220 120.358 120.570 0.015 0.000 2.993 112 I HA 0.104 4.274 4.170 0.000 0.000 0.286 112 I C 0.137 176.264 176.117 0.017 0.000 1.215 112 I CA -0.286 61.029 61.300 0.026 0.000 1.393 112 I CB -0.268 37.752 38.000 0.032 0.000 1.371 112 I HN 0.126 nan 8.210 nan 0.000 0.602 113 L N 4.286 125.525 121.223 0.028 0.000 2.375 113 L HA 0.426 4.766 4.340 0.000 0.000 0.271 113 L C 0.173 177.060 176.870 0.028 0.000 1.107 113 L CA -0.666 54.191 54.840 0.029 0.000 0.806 113 L CB 0.664 42.747 42.059 0.039 0.000 1.146 113 L HN 0.578 nan 8.230 nan 0.000 0.447 114 R N 2.434 122.955 120.500 0.035 0.000 2.423 114 R HA 0.362 4.702 4.340 0.000 0.000 0.293 114 R C -2.444 173.946 176.300 0.150 0.000 1.196 114 R CA -2.244 53.870 56.100 0.023 0.000 1.262 114 R CB 0.195 30.433 30.300 -0.104 0.000 1.116 114 R HN 0.281 nan 8.270 nan 0.000 0.566 115 P HA -0.023 nan 4.420 nan 0.000 0.268 115 P C -0.203 177.199 177.300 0.171 0.000 1.208 115 P CA 0.047 63.219 63.100 0.120 0.000 0.777 115 P CB 0.656 32.412 31.700 0.094 0.000 0.875 116 D N 1.399 121.809 120.400 0.017 0.000 2.443 116 D HA -0.003 4.637 4.640 0.000 0.000 0.239 116 D C 0.714 177.012 176.300 -0.003 0.000 1.136 116 D CA 0.304 54.221 54.000 -0.138 0.000 0.879 116 D CB 0.427 41.131 40.800 -0.161 0.000 1.195 116 D HN 0.249 nan 8.370 nan 0.000 0.443 117 R N 2.646 123.143 120.500 -0.005 0.000 2.522 117 R HA 0.083 4.423 4.340 0.000 0.000 0.284 117 R C -2.167 174.150 176.300 0.028 0.000 1.032 117 R CA -0.981 55.149 56.100 0.050 0.000 1.049 117 R CB 0.163 30.496 30.300 0.056 0.000 0.956 117 R HN 0.125 nan 8.270 nan 0.000 0.422 118 P HA -0.092 nan 4.420 nan 0.000 0.264 118 P C -0.234 177.077 177.300 0.018 0.000 1.179 118 P CA 0.324 63.457 63.100 0.054 0.000 0.763 118 P CB 0.563 32.320 31.700 0.095 0.000 0.806 119 Q N 1.124 120.925 119.800 0.002 0.000 2.167 119 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 119 Q C 0.182 176.173 176.000 -0.015 0.000 0.970 119 Q CA 1.366 57.161 55.803 -0.013 0.000 0.855 119 Q CB 0.097 28.824 28.738 -0.018 0.000 0.911 119 Q HN 0.473 nan 8.270 nan 0.000 0.438 120 K N 0.167 120.562 120.400 -0.007 0.000 2.435 120 K HA 0.391 4.711 4.320 0.000 0.000 0.251 120 K C -2.748 173.836 176.600 -0.026 0.000 0.954 120 K CA -2.349 53.930 56.287 -0.013 0.000 0.820 120 K CB 1.945 34.451 32.500 0.009 0.000 1.292 120 K HN -0.249 nan 8.250 nan 0.000 0.436 121 P HA -0.025 nan 4.420 nan 0.000 0.265 121 P C -0.471 176.758 177.300 -0.119 0.000 1.187 121 P CA 0.508 63.456 63.100 -0.254 0.000 0.766 121 P CB 0.018 31.477 31.700 -0.403 0.000 0.820 122 F N -0.945 119.064 119.950 0.098 0.000 2.656 122 F HA -0.282 4.245 4.527 0.000 0.000 0.381 122 F C 1.391 177.082 175.800 -0.183 0.000 0.603 122 F CA 0.837 58.781 58.000 -0.093 0.000 1.335 122 F CB -1.937 36.999 39.000 -0.106 0.000 1.836 122 F HN 0.264 nan 8.300 nan 0.000 0.290 123 D N 0.720 121.138 120.400 0.030 0.000 2.097 123 D HA -0.070 4.571 4.640 0.000 0.000 0.195 123 D C 1.040 177.305 176.300 -0.057 0.000 0.989 123 D CA 1.742 55.735 54.000 -0.013 0.000 0.827 123 D CB 0.047 40.852 40.800 0.009 0.000 0.966 123 D HN 0.369 nan 8.370 nan 0.000 0.456 124 K N -0.359 120.036 120.400 -0.009 0.000 2.535 124 K HA 0.197 4.518 4.320 0.000 0.000 0.250 124 K C -1.537 175.163 176.600 0.168 0.000 0.948 124 K CA -0.535 55.729 56.287 -0.039 0.000 0.796 124 K CB 1.214 33.681 32.500 -0.054 0.000 1.216 124 K HN -0.289 nan 8.250 nan 0.000 0.432 125 F N 3.538 123.419 119.950 -0.115 0.000 2.404 125 F HA 0.463 4.990 4.527 0.000 0.000 0.339 125 F C -0.143 175.514 175.800 -0.238 0.000 1.105 125 F CA -1.029 56.948 58.000 -0.039 0.000 1.087 125 F CB 0.731 39.736 39.000 0.009 0.000 1.143 125 F HN 0.337 nan 8.300 nan 0.000 0.491 126 F N 4.288 124.347 119.950 0.181 0.000 2.427 126 F HA 0.579 5.106 4.527 0.000 0.000 0.346 126 F C 0.315 176.113 175.800 -0.003 0.000 1.120 126 F CA -0.814 57.227 58.000 0.069 0.000 1.033 126 F CB 1.268 40.270 39.000 0.003 0.000 1.126 126 F HN 0.262 nan 8.300 nan 0.000 0.462 127 I N -0.343 120.258 120.570 0.053 0.000 2.785 127 I HA 0.872 5.043 4.170 0.000 0.000 0.302 127 I C -1.613 174.420 176.117 -0.141 0.000 1.069 127 I CA -0.674 60.561 61.300 -0.109 0.000 1.045 127 I CB 2.486 40.321 38.000 -0.275 0.000 1.236 127 I HN 0.410 nan 8.210 nan 0.000 0.429 128 D N 1.860 122.223 120.400 -0.062 0.000 2.683 128 D HA 0.397 5.037 4.640 0.000 0.000 0.246 128 D C -2.034 174.286 176.300 0.034 0.000 1.238 128 D CA -0.324 53.746 54.000 0.117 0.000 0.759 128 D CB 1.694 42.564 40.800 0.117 0.000 1.349 128 D HN 0.554 nan 8.370 nan 0.000 0.426 129 Y N 0.683 121.140 120.300 0.262 0.000 2.334 129 Y HA 0.588 5.139 4.550 0.000 0.000 0.328 129 Y C 0.322 176.307 175.900 0.143 0.000 1.130 129 Y CA -0.507 57.705 58.100 0.186 0.000 1.163 129 Y CB 1.379 39.917 38.460 0.130 0.000 1.207 129 Y HN 0.193 nan 8.280 nan 0.000 0.471 130 I N 2.382 123.132 120.570 0.301 0.000 2.441 130 I HA 0.739 4.909 4.170 0.000 0.000 0.295 130 I C 0.350 176.562 176.117 0.157 0.000 0.994 130 I CA -0.185 61.203 61.300 0.148 0.000 1.144 130 I CB 1.586 39.587 38.000 0.001 0.000 1.314 130 I HN 0.809 nan 8.210 nan 0.000 0.445 131 G N 6.103 114.918 108.800 0.026 0.000 2.359 131 G HA2 0.057 4.017 3.960 0.000 0.000 0.303 131 G HA3 0.057 4.017 3.960 0.000 0.000 0.303 131 G C -3.166 171.621 174.900 -0.189 0.000 1.293 131 G CA -1.014 43.932 45.100 -0.257 0.000 0.964 131 G HN 0.425 nan 8.290 nan 0.000 0.531 132 P HA 0.512 nan 4.420 nan 0.000 0.276 132 P C -0.010 177.074 177.300 -0.359 0.000 1.230 132 P CA -0.127 62.515 63.100 -0.763 0.000 0.776 132 P CB 0.975 32.417 31.700 -0.429 0.000 0.888 133 L N 4.148 125.182 121.223 -0.315 0.000 2.416 133 L HA 0.479 4.819 4.340 0.000 0.000 0.263 133 L C -1.996 174.915 176.870 0.070 0.000 1.065 133 L CA -2.523 52.226 54.840 -0.152 0.000 0.798 133 L CB 0.547 42.388 42.059 -0.365 0.000 1.267 133 L HN 0.203 nan 8.230 nan 0.000 0.467 134 P HA 0.126 nan 4.420 nan 0.000 0.269 134 P C -2.517 174.977 177.300 0.324 0.000 1.209 134 P CA -0.979 62.245 63.100 0.206 0.000 0.776 134 P CB -0.255 31.562 31.700 0.195 0.000 0.876 135 P HA 0.027 nan 4.420 nan 0.000 0.264 135 P C -0.348 176.951 177.300 -0.001 0.000 1.183 135 P CA 0.634 63.797 63.100 0.106 0.000 0.763 135 P CB 0.366 32.084 31.700 0.031 0.000 0.807 136 S N 2.584 118.176 115.700 -0.180 0.000 2.677 136 S HA 0.178 4.648 4.470 0.000 0.000 0.283 136 S C -0.318 174.083 174.600 -0.331 0.000 1.159 136 S CA -0.355 57.586 58.200 -0.431 0.000 1.001 136 S CB 0.187 62.696 63.200 -1.152 0.000 1.032 136 S HN 0.400 nan 8.310 nan 0.000 0.487 137 Q N 2.187 121.825 119.800 -0.271 0.000 2.461 137 Q HA -0.228 4.112 4.340 0.000 0.000 0.264 137 Q C 0.942 176.813 176.000 -0.215 0.000 1.085 137 Q CA 1.600 57.236 55.803 -0.278 0.000 1.006 137 Q CB -2.001 26.380 28.738 -0.595 0.000 1.437 137 Q HN 1.837 nan 8.270 nan 0.000 0.514 138 G N -1.802 106.889 108.800 -0.182 0.000 2.148 138 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 138 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 138 G C -0.254 174.464 174.900 -0.303 0.000 0.981 138 G CA 0.479 45.443 45.100 -0.227 0.000 0.670 138 G HN 0.345 nan 8.290 nan 0.000 0.528 139 Y N -1.221 119.053 120.300 -0.044 0.000 2.419 139 Y HA 0.707 5.257 4.550 0.001 0.000 0.328 139 Y C 1.415 177.495 175.900 0.300 0.000 1.162 139 Y CA -0.654 57.532 58.100 0.144 0.000 1.174 139 Y CB 1.492 40.068 38.460 0.194 0.000 1.228 139 Y HN -0.040 nan 8.280 nan 0.000 0.473 140 L N 0.746 122.309 121.223 0.566 0.000 3.017 140 L HA 0.276 4.616 4.340 0.000 0.000 0.265 140 L C -1.004 175.903 176.870 0.062 0.000 1.128 140 L CA -0.009 55.031 54.840 0.334 0.000 0.984 140 L CB 0.619 42.763 42.059 0.142 0.000 1.464 140 L HN 0.562 nan 8.230 nan 0.000 0.556 141 Y N -0.939 119.588 120.300 0.378 0.000 2.602 141 Y HA 0.614 5.164 4.550 -0.000 0.000 0.342 141 Y C -0.303 175.781 175.900 0.306 0.000 1.029 141 Y CA -1.089 57.158 58.100 0.245 0.000 1.080 141 Y CB 2.197 40.748 38.460 0.151 0.000 1.284 141 Y HN -0.470 nan 8.280 nan 0.000 0.485 142 V N 2.768 122.914 119.914 0.387 0.000 2.531 142 V HA 0.288 4.408 4.120 0.000 0.000 0.301 142 V C -0.993 175.271 176.094 0.284 0.000 1.034 142 V CA -0.776 61.691 62.300 0.278 0.000 0.865 142 V CB 1.763 33.598 31.823 0.020 0.000 0.995 142 V HN 0.500 nan 8.190 nan 0.000 0.424 143 L N 6.824 128.165 121.223 0.197 0.000 2.319 143 L HA 0.551 4.892 4.340 0.000 0.000 0.280 143 L C -0.336 176.545 176.870 0.019 0.000 1.099 143 L CA 0.533 55.285 54.840 -0.146 0.000 0.828 143 L CB 1.222 43.227 42.059 -0.091 0.000 1.150 143 L HN 0.467 nan 8.230 nan 0.000 0.442 144 V N 6.048 125.932 119.914 -0.049 0.000 2.417 144 V HA 0.531 4.651 4.120 0.000 0.000 0.291 144 V C -0.458 175.646 176.094 0.017 0.000 1.024 144 V CA -0.679 61.622 62.300 0.001 0.000 0.861 144 V CB 1.775 33.587 31.823 -0.017 0.000 0.985 144 V HN 0.503 nan 8.190 nan 0.000 0.436 145 V N 5.481 125.442 119.914 0.078 0.000 2.444 145 V HA 0.538 4.659 4.120 0.000 0.000 0.294 145 V C -0.444 175.699 176.094 0.081 0.000 1.022 145 V CA -0.558 61.775 62.300 0.054 0.000 0.850 145 V CB 1.991 33.844 31.823 0.051 0.000 0.992 145 V HN 0.598 nan 8.190 nan 0.000 0.426 146 V N 3.431 123.372 119.914 0.044 0.000 2.444 146 V HA 0.343 4.463 4.120 0.000 0.000 0.294 146 V C -0.358 175.822 176.094 0.144 0.000 1.022 146 V CA -0.661 61.685 62.300 0.077 0.000 0.850 146 V CB 1.995 33.853 31.823 0.059 0.000 0.992 146 V HN 0.989 nan 8.190 nan 0.000 0.426 147 D N 3.759 124.253 120.400 0.158 0.000 2.383 147 D HA 0.307 4.947 4.640 0.000 0.000 0.252 147 D C 1.368 177.817 176.300 0.249 0.000 1.166 147 D CA 0.742 54.913 54.000 0.284 0.000 0.879 147 D CB 1.825 42.764 40.800 0.230 0.000 1.164 147 D HN 0.581 nan 8.370 nan 0.000 0.462 148 G N 3.670 112.683 108.800 0.355 0.000 2.408 148 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 148 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 148 G C 1.266 176.252 174.900 0.143 0.000 1.150 148 G CA 0.329 45.620 45.100 0.319 0.000 0.776 148 G HN 0.539 nan 8.290 nan 0.000 0.542 149 M N 1.596 121.256 119.600 0.100 0.000 2.160 149 M HA -0.037 4.443 4.480 0.000 0.000 0.264 149 M C 2.593 178.895 176.300 0.003 0.000 1.073 149 M CA 2.216 57.535 55.300 0.032 0.000 1.142 149 M CB -0.698 31.898 32.600 -0.007 0.000 1.358 149 M HN 0.358 nan 8.290 nan 0.000 0.422 150 T N -3.655 110.891 114.554 -0.014 0.000 3.040 150 T HA 0.291 4.641 4.350 0.000 0.000 0.252 150 T C 1.507 176.209 174.700 0.003 0.000 1.064 150 T CA 1.030 63.111 62.100 -0.032 0.000 1.110 150 T CB -0.011 68.799 68.868 -0.098 0.000 0.921 150 T HN 0.592 nan 8.240 nan 0.000 0.480 151 G N 1.028 109.837 108.800 0.015 0.000 2.179 151 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 151 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 151 G C -0.037 174.832 174.900 -0.051 0.000 0.977 151 G CA 0.037 45.128 45.100 -0.015 0.000 0.641 151 G HN 0.661 nan 8.290 nan 0.000 0.533 152 F N 2.645 122.471 119.950 -0.207 0.000 2.607 152 F HA 0.463 4.990 4.527 0.000 0.000 0.374 152 F C 0.780 176.312 175.800 -0.447 0.000 1.104 152 F CA 1.445 59.223 58.000 -0.370 0.000 1.296 152 F CB 0.772 39.472 39.000 -0.500 0.000 1.085 152 F HN 0.050 nan 8.300 nan 0.000 0.584 153 T N 5.724 119.764 114.554 -0.857 0.000 2.876 153 T HA 0.305 4.655 4.350 0.000 0.000 0.289 153 T C -1.172 173.155 174.700 -0.622 0.000 1.014 153 T CA -0.542 61.266 62.100 -0.487 0.000 0.986 153 T CB 1.135 69.803 68.868 -0.333 0.000 1.021 153 T HN 0.466 nan 8.240 nan 0.000 0.458 154 W N 2.874 124.068 121.300 -0.178 0.000 2.632 154 W HA 0.617 5.277 4.660 0.000 0.000 0.328 154 W C -1.070 175.255 176.519 -0.324 0.000 1.044 154 W CA -0.867 56.347 57.345 -0.218 0.000 1.225 154 W CB 1.442 30.873 29.460 -0.049 0.000 1.396 154 W HN 0.308 nan 8.180 nan 0.000 0.499 155 L N 3.307 124.334 121.223 -0.327 0.000 2.346 155 L HA 0.535 4.876 4.340 0.000 0.000 0.276 155 L C -1.406 175.132 176.870 -0.553 0.000 1.006 155 L CA -1.091 53.571 54.840 -0.298 0.000 0.817 155 L CB 1.529 43.472 42.059 -0.193 0.000 1.272 155 L HN 0.276 nan 8.230 nan 0.000 0.421 156 Y N 2.566 122.907 120.300 0.069 0.000 2.361 156 Y HA 0.356 4.906 4.550 0.000 0.000 0.328 156 Y C -2.373 173.608 175.900 0.136 0.000 1.044 156 Y CA -2.395 55.753 58.100 0.079 0.000 1.085 156 Y CB 1.951 40.466 38.460 0.092 0.000 1.194 156 Y HN 0.355 nan 8.280 nan 0.000 0.438 157 P HA 0.178 nan 4.420 nan 0.000 0.276 157 P C -0.324 177.225 177.300 0.415 0.000 1.230 157 P CA -0.022 63.258 63.100 0.300 0.000 0.776 157 P CB 1.601 33.264 31.700 -0.062 0.000 0.888 158 T N -0.808 114.131 114.554 0.643 0.000 2.901 158 T HA 0.400 4.750 4.350 0.000 0.000 0.293 158 T C 0.778 175.865 174.700 0.645 0.000 1.084 158 T CA -0.826 61.656 62.100 0.637 0.000 1.008 158 T CB 1.896 71.026 68.868 0.437 0.000 1.170 158 T HN 0.182 nan 8.240 nan 0.000 0.509 159 K N 0.126 120.742 120.400 0.361 0.000 2.314 159 K HA 0.506 4.826 4.320 0.000 0.000 0.198 159 K C 0.690 177.398 176.600 0.181 0.000 1.045 159 K CA 0.432 56.831 56.287 0.186 0.000 0.988 159 K CB 0.338 32.822 32.500 -0.026 0.000 0.783 159 K HN 0.774 nan 8.250 nan 0.000 0.484 160 A N 1.307 124.124 122.820 -0.005 0.000 2.594 160 A HA 0.372 4.692 4.320 0.000 0.000 0.295 160 A C -2.770 174.332 177.584 -0.804 0.000 1.071 160 A CA -1.251 50.542 52.037 -0.407 0.000 0.685 160 A CB 1.213 20.053 19.000 -0.267 0.000 1.285 160 A HN -0.162 nan 8.150 nan 0.000 0.405 161 P HA 0.172 nan 4.420 nan 0.000 0.220 161 P C -0.154 176.579 177.300 -0.945 0.000 1.806 161 P CA 0.257 62.330 63.100 -1.712 0.000 0.976 161 P CB -0.314 30.454 31.700 -1.554 0.000 1.952 162 S N -0.794 114.562 115.700 -0.573 0.000 2.638 162 S HA 0.363 4.833 4.470 0.000 0.000 0.298 162 S C 1.330 175.799 174.600 -0.219 0.000 1.111 162 S CA -0.361 57.642 58.200 -0.328 0.000 1.027 162 S CB 0.802 63.870 63.200 -0.220 0.000 1.064 162 S HN 0.035 nan 8.310 nan 0.000 0.525 163 T N 2.232 116.671 114.554 -0.192 0.000 2.684 163 T HA -0.155 4.195 4.350 0.000 0.000 0.267 163 T C 2.241 176.893 174.700 -0.080 0.000 1.036 163 T CA 2.158 64.175 62.100 -0.139 0.000 1.148 163 T CB -0.836 68.004 68.868 -0.046 0.000 0.863 163 T HN 0.901 nan 8.240 nan 0.000 0.436 164 S N 2.090 117.755 115.700 -0.058 0.000 2.368 164 S HA -0.036 4.434 4.470 0.000 0.000 0.225 164 S C 2.413 176.994 174.600 -0.032 0.000 1.030 164 S CA 1.034 59.214 58.200 -0.032 0.000 0.999 164 S CB -0.669 62.520 63.200 -0.018 0.000 0.844 164 S HN 0.517 nan 8.310 nan 0.000 0.459 165 A N 1.566 124.372 122.820 -0.022 0.000 1.969 165 A HA 0.039 4.359 4.320 0.000 0.000 0.218 165 A C 2.367 179.962 177.584 0.018 0.000 1.169 165 A CA 1.780 53.836 52.037 0.031 0.000 0.635 165 A CB -1.402 17.646 19.000 0.079 0.000 0.810 165 A HN 0.581 nan 8.150 nan 0.000 0.445 166 T N -0.400 114.150 114.554 -0.006 0.000 2.737 166 T HA -0.101 4.249 4.350 0.000 0.000 0.265 166 T C 1.890 176.458 174.700 -0.220 0.000 1.038 166 T CA 1.477 63.536 62.100 -0.069 0.000 1.144 166 T CB -0.454 68.347 68.868 -0.111 0.000 0.866 166 T HN 0.131 nan 8.240 nan 0.000 0.434 167 V N 1.771 121.531 119.914 -0.257 0.000 2.287 167 V HA -0.237 3.884 4.120 0.000 0.000 0.248 167 V C 2.506 178.452 176.094 -0.247 0.000 1.053 167 V CA 1.695 63.727 62.300 -0.446 0.000 1.027 167 V CB -0.520 31.122 31.823 -0.302 0.000 0.646 167 V HN 0.489 nan 8.190 nan 0.000 0.447 168 K N -0.159 120.167 120.400 -0.123 0.000 2.063 168 K HA -0.162 4.158 4.320 0.000 0.000 0.208 168 K C 2.389 178.903 176.600 -0.143 0.000 1.048 168 K CA 1.846 58.093 56.287 -0.067 0.000 0.928 168 K CB -0.329 32.164 32.500 -0.012 0.000 0.713 168 K HN 0.418 nan 8.250 nan 0.000 0.442 169 S N 1.428 116.972 115.700 -0.260 0.000 2.357 169 S HA -0.029 4.441 4.470 0.000 0.000 0.221 169 S C 1.958 176.222 174.600 -0.560 0.000 1.031 169 S CA 0.884 58.715 58.200 -0.614 0.000 0.982 169 S CB -0.193 62.565 63.200 -0.736 0.000 0.853 169 S HN 0.187 nan 8.310 nan 0.000 0.458 170 L N 1.841 122.865 121.223 -0.331 0.000 2.191 170 L HA -0.120 4.220 4.340 0.000 0.000 0.212 170 L C 2.059 178.986 176.870 0.095 0.000 1.103 170 L CA 0.762 55.529 54.840 -0.121 0.000 0.769 170 L CB -0.741 41.206 42.059 -0.186 0.000 0.908 170 L HN 0.273 nan 8.230 nan 0.000 0.438 171 N N -0.155 118.598 118.700 0.087 0.000 2.166 171 N HA -0.135 4.605 4.740 0.000 0.000 0.186 171 N C 1.888 177.446 175.510 0.080 0.000 1.019 171 N CA 1.082 54.235 53.050 0.171 0.000 0.856 171 N CB -0.331 38.252 38.487 0.161 0.000 0.993 171 N HN 0.113 nan 8.380 nan 0.000 0.426 172 V N 1.181 121.100 119.914 0.007 0.000 2.358 172 V HA -0.141 3.980 4.120 0.000 0.000 0.246 172 V C 2.295 178.431 176.094 0.071 0.000 1.047 172 V CA 0.931 63.260 62.300 0.049 0.000 1.035 172 V CB -0.464 31.402 31.823 0.071 0.000 0.658 172 V HN 0.198 nan 8.190 nan 0.000 0.452 173 L N 1.160 122.388 121.223 0.008 0.000 2.056 173 L HA -0.132 4.209 4.340 0.000 0.000 0.207 173 L C 2.633 179.483 176.870 -0.034 0.000 1.078 173 L CA 2.856 57.665 54.840 -0.052 0.000 0.749 173 L CB -1.216 40.730 42.059 -0.188 0.000 0.901 173 L HN 0.579 nan 8.230 nan 0.000 0.433 174 T N -4.361 110.215 114.554 0.036 0.000 3.072 174 T HA -0.054 4.297 4.350 0.000 0.000 0.266 174 T C 1.905 176.594 174.700 -0.019 0.000 1.127 174 T CA 0.965 63.077 62.100 0.020 0.000 1.107 174 T CB -0.664 68.248 68.868 0.074 0.000 0.910 174 T HN 0.322 nan 8.240 nan 0.000 0.513 175 S N 1.639 117.349 115.700 0.017 0.000 2.392 175 S HA -0.095 4.375 4.470 0.000 0.000 0.232 175 S C 1.794 176.393 174.600 -0.001 0.000 1.041 175 S CA 1.259 59.469 58.200 0.016 0.000 1.026 175 S CB -0.392 62.841 63.200 0.054 0.000 0.845 175 S HN 0.442 nan 8.310 nan 0.000 0.465 176 I N 0.466 121.038 120.570 0.003 0.000 2.277 176 I HA 0.229 4.399 4.170 0.000 0.000 0.243 176 I C 1.048 177.063 176.117 -0.169 0.000 1.094 176 I CA 0.573 61.873 61.300 0.001 0.000 1.393 176 I CB -1.394 36.691 38.000 0.142 0.000 1.078 176 I HN 0.257 nan 8.210 nan 0.000 0.417 177 A N 0.144 122.787 122.820 -0.294 0.000 2.599 177 A HA 0.576 4.896 4.320 0.000 0.000 0.294 177 A C -1.113 176.215 177.584 -0.426 0.000 1.055 177 A CA -0.520 51.179 52.037 -0.563 0.000 0.683 177 A CB 1.066 19.222 19.000 -1.407 0.000 1.278 177 A HN -0.043 nan 8.150 nan 0.000 0.412 178 I N 2.731 123.070 120.570 -0.385 0.000 2.359 178 I HA 0.417 4.587 4.170 0.000 0.000 0.294 178 I C -2.044 173.875 176.117 -0.330 0.000 0.987 178 I CA -1.648 59.474 61.300 -0.296 0.000 1.225 178 I CB 1.385 39.237 38.000 -0.247 0.000 1.366 178 I HN 0.499 nan 8.210 nan 0.000 0.466 179 P HA 0.353 nan 4.420 nan 0.000 0.284 179 P C 0.010 177.130 177.300 -0.301 0.000 1.258 179 P CA -0.591 62.221 63.100 -0.479 0.000 0.824 179 P CB 1.736 32.768 31.700 -1.112 0.000 1.038 180 K N 0.131 120.405 120.400 -0.210 0.000 2.001 180 K HA 0.057 4.377 4.320 0.000 0.000 0.208 180 K C 0.489 177.014 176.600 -0.125 0.000 1.048 180 K CA 1.114 57.317 56.287 -0.139 0.000 0.932 180 K CB -0.124 32.324 32.500 -0.087 0.000 0.715 180 K HN 0.247 nan 8.250 nan 0.000 0.437 181 V N 1.626 121.451 119.914 -0.149 0.000 2.604 181 V HA 0.339 4.459 4.120 0.000 0.000 0.305 181 V C -0.588 175.385 176.094 -0.202 0.000 1.043 181 V CA -0.793 61.423 62.300 -0.140 0.000 0.888 181 V CB 2.034 33.806 31.823 -0.084 0.000 0.995 181 V HN 0.112 nan 8.190 nan 0.000 0.429 182 I N 3.365 123.813 120.570 -0.204 0.000 2.362 182 I HA 0.411 4.581 4.170 0.000 0.000 0.289 182 I C -0.495 175.444 176.117 -0.296 0.000 0.994 182 I CA -0.446 60.761 61.300 -0.156 0.000 1.158 182 I CB 1.353 39.339 38.000 -0.023 0.000 1.315 182 I HN 0.730 nan 8.210 nan 0.000 0.451 183 H N 5.464 124.259 119.070 -0.458 0.000 2.467 183 H HA 0.620 5.176 4.556 0.000 0.000 0.326 183 H C -0.511 174.608 175.328 -0.348 0.000 1.094 183 H CA -0.244 55.506 56.048 -0.496 0.000 1.253 183 H CB 1.185 30.496 29.762 -0.751 0.000 1.439 183 H HN 0.636 nan 8.280 nan 0.000 0.479 184 S N 2.962 118.408 115.700 -0.422 0.000 2.607 184 S HA 0.284 4.755 4.470 0.000 0.000 0.273 184 S C -0.931 173.701 174.600 0.053 0.000 1.148 184 S CA -0.960 57.127 58.200 -0.187 0.000 0.833 184 S CB 1.512 64.358 63.200 -0.589 0.000 1.130 184 S HN 0.792 nan 8.310 nan 0.000 0.470 185 D N 0.475 121.019 120.400 0.239 0.000 2.380 185 D HA 0.163 4.803 4.640 0.000 0.000 0.254 185 D C 0.229 176.767 176.300 0.397 0.000 1.288 185 D CA -0.282 53.891 54.000 0.287 0.000 1.008 185 D CB -0.012 40.921 40.800 0.221 0.000 1.099 185 D HN 0.667 nan 8.370 nan 0.000 0.537 186 Q N -0.753 119.186 119.800 0.232 0.000 2.242 186 Q HA 0.276 4.617 4.340 0.000 0.000 0.246 186 Q C 0.474 176.510 176.000 0.060 0.000 0.883 186 Q CA -0.466 55.417 55.803 0.133 0.000 0.984 186 Q CB 0.575 29.314 28.738 0.002 0.000 1.096 186 Q HN 0.556 nan 8.270 nan 0.000 0.452 187 G N 0.176 109.039 108.800 0.105 0.000 2.559 187 G HA2 0.120 4.081 3.960 0.000 0.000 0.235 187 G HA3 0.120 4.081 3.960 0.000 0.000 0.235 187 G C 0.988 175.783 174.900 -0.175 0.000 1.266 187 G CA 0.219 45.270 45.100 -0.082 0.000 0.847 187 G HN 0.370 nan 8.290 nan 0.000 0.583 188 A N 2.076 124.774 122.820 -0.203 0.000 1.948 188 A HA 0.004 4.324 4.320 0.000 0.000 0.220 188 A C 2.814 180.242 177.584 -0.260 0.000 1.177 188 A CA 2.693 54.617 52.037 -0.188 0.000 0.636 188 A CB -0.800 18.101 19.000 -0.166 0.000 0.815 188 A HN 1.521 nan 8.150 nan 0.000 0.449 189 A N -1.268 121.264 122.820 -0.481 0.000 1.940 189 A HA -0.027 4.293 4.320 0.000 0.000 0.219 189 A C 1.723 178.993 177.584 -0.523 0.000 1.176 189 A CA 1.767 53.455 52.037 -0.582 0.000 0.631 189 A CB -0.641 17.885 19.000 -0.789 0.000 0.814 189 A HN 0.530 nan 8.150 nan 0.000 0.446 190 F N -0.313 119.536 119.950 -0.168 0.000 2.746 190 F HA 0.099 4.627 4.527 0.000 0.000 0.297 190 F C 2.284 178.288 175.800 0.339 0.000 1.113 190 F CA 1.060 59.001 58.000 -0.098 0.000 1.367 190 F CB -0.689 38.377 39.000 0.110 0.000 1.111 190 F HN 0.276 nan 8.300 nan 0.000 0.590 191 T N -3.148 111.542 114.554 0.227 0.000 3.069 191 T HA 0.129 4.479 4.350 0.000 0.000 0.252 191 T C 0.908 175.657 174.700 0.082 0.000 1.053 191 T CA 0.168 62.293 62.100 0.042 0.000 0.964 191 T CB -0.639 68.121 68.868 -0.179 0.000 1.005 191 T HN 0.100 nan 8.240 nan 0.000 0.532 192 S N 1.923 117.700 115.700 0.128 0.000 2.579 192 S HA 0.216 4.686 4.470 0.000 0.000 0.275 192 S C 1.568 176.273 174.600 0.176 0.000 1.345 192 S CA -0.064 58.202 58.200 0.109 0.000 1.031 192 S CB 1.165 64.416 63.200 0.085 0.000 0.892 192 S HN 0.447 nan 8.310 nan 0.000 0.529 193 S N 1.668 117.439 115.700 0.118 0.000 2.406 193 S HA -0.100 4.370 4.470 0.000 0.000 0.228 193 S C 1.715 176.403 174.600 0.146 0.000 1.020 193 S CA 1.049 59.320 58.200 0.119 0.000 0.965 193 S CB -1.410 61.834 63.200 0.074 0.000 0.798 193 S HN 0.807 nan 8.310 nan 0.000 0.488 194 T N 1.902 116.545 114.554 0.149 0.000 2.699 194 T HA -0.069 4.281 4.350 0.000 0.000 0.268 194 T C 1.251 176.112 174.700 0.269 0.000 1.036 194 T CA 1.613 63.816 62.100 0.171 0.000 1.147 194 T CB -0.543 68.408 68.868 0.139 0.000 0.862 194 T HN 0.474 nan 8.240 nan 0.000 0.446 195 F N 1.783 121.817 119.950 0.140 0.000 2.259 195 F HA 0.214 4.741 4.527 -0.000 0.000 0.298 195 F C 2.366 178.336 175.800 0.283 0.000 1.088 195 F CA 0.434 58.552 58.000 0.197 0.000 1.358 195 F CB -0.659 38.446 39.000 0.174 0.000 1.040 195 F HN 0.129 nan 8.300 nan 0.000 0.505 196 A N 0.015 122.962 122.820 0.211 0.000 1.902 196 A HA -0.190 4.131 4.320 0.000 0.000 0.217 196 A C 2.136 179.749 177.584 0.048 0.000 1.181 196 A CA 1.817 53.915 52.037 0.103 0.000 0.623 196 A CB -0.863 18.227 19.000 0.150 0.000 0.818 196 A HN 0.484 nan 8.150 nan 0.000 0.443 197 E N -1.492 118.761 120.200 0.089 0.000 2.038 197 E HA -0.270 4.080 4.350 0.000 0.000 0.195 197 E C 1.733 178.357 176.600 0.041 0.000 1.000 197 E CA 1.577 58.013 56.400 0.061 0.000 0.803 197 E CB -0.310 29.441 29.700 0.086 0.000 0.750 197 E HN 0.833 nan 8.360 nan 0.000 0.448 198 W N 1.128 122.372 121.300 -0.094 0.000 2.325 198 W HA -0.275 4.385 4.660 0.000 0.000 0.299 198 W C 2.217 178.611 176.519 -0.209 0.000 1.215 198 W CA 2.194 59.463 57.345 -0.127 0.000 1.244 198 W CB -0.195 29.208 29.460 -0.095 0.000 1.140 198 W HN 0.066 nan 8.180 nan 0.000 0.523 199 A N 0.042 122.770 122.820 -0.153 0.000 1.897 199 A HA -0.147 4.173 4.320 0.000 0.000 0.215 199 A C 2.010 179.400 177.584 -0.325 0.000 1.181 199 A CA 1.729 53.557 52.037 -0.348 0.000 0.620 199 A CB -0.826 18.033 19.000 -0.236 0.000 0.821 199 A HN 0.359 nan 8.150 nan 0.000 0.443 200 K N -0.140 120.143 120.400 -0.196 0.000 2.057 200 K HA -0.149 4.171 4.320 0.000 0.000 0.206 200 K C 1.834 178.322 176.600 -0.186 0.000 1.050 200 K CA 1.451 57.652 56.287 -0.144 0.000 0.935 200 K CB -0.179 32.277 32.500 -0.073 0.000 0.715 200 K HN 0.572 nan 8.250 nan 0.000 0.439 201 E N -0.129 119.939 120.200 -0.221 0.000 2.233 201 E HA -0.207 4.143 4.350 0.000 0.000 0.199 201 E C 1.236 177.663 176.600 -0.289 0.000 1.004 201 E CA 1.213 57.473 56.400 -0.233 0.000 0.819 201 E CB 0.111 29.660 29.700 -0.253 0.000 0.738 201 E HN 0.250 nan 8.360 nan 0.000 0.478 202 R N -1.541 118.724 120.500 -0.392 0.000 2.508 202 R HA 0.177 4.517 4.340 0.000 0.000 0.300 202 R C 0.826 176.946 176.300 -0.301 0.000 0.970 202 R CA 0.411 56.274 56.100 -0.395 0.000 1.102 202 R CB 1.293 31.229 30.300 -0.607 0.000 1.246 202 R HN 0.155 nan 8.270 nan 0.000 0.539 203 G N 1.667 110.323 108.800 -0.240 0.000 2.153 203 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 203 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 203 G C 0.123 174.923 174.900 -0.166 0.000 0.994 203 G CA -0.019 44.977 45.100 -0.174 0.000 0.698 203 G HN 0.248 nan 8.290 nan 0.000 0.521 204 I N 0.745 121.187 120.570 -0.214 0.000 2.395 204 I HA 0.340 4.510 4.170 0.000 0.000 0.289 204 I C 0.696 176.755 176.117 -0.097 0.000 1.023 204 I CA -1.012 60.180 61.300 -0.180 0.000 1.350 204 I CB 0.951 38.806 38.000 -0.241 0.000 1.409 204 I HN 0.242 nan 8.210 nan 0.000 0.507 205 H N 6.980 125.954 119.070 -0.159 0.000 2.562 205 H HA 0.443 5.000 4.556 0.000 0.000 0.314 205 H C -0.966 174.260 175.328 -0.170 0.000 1.079 205 H CA -0.306 55.660 56.048 -0.136 0.000 1.349 205 H CB 0.692 30.387 29.762 -0.111 0.000 1.432 205 H HN 0.426 nan 8.280 nan 0.000 0.479 206 L N 4.915 125.763 121.223 -0.626 0.000 2.305 206 L HA 0.296 4.637 4.340 0.000 0.000 0.281 206 L C 0.233 176.492 176.870 -1.019 0.000 1.085 206 L CA -0.228 54.189 54.840 -0.704 0.000 0.813 206 L CB 0.988 42.764 42.059 -0.471 0.000 1.157 206 L HN 0.697 nan 8.230 nan 0.000 0.436 207 E N 3.480 123.102 120.200 -0.964 0.000 2.244 207 E HA 0.406 4.757 4.350 0.000 0.000 0.260 207 E C -1.629 174.420 176.600 -0.917 0.000 0.884 207 E CA -0.610 55.361 56.400 -0.716 0.000 0.777 207 E CB 1.198 30.663 29.700 -0.392 0.000 1.197 207 E HN 0.278 nan 8.360 nan 0.000 0.416 208 F N 1.744 121.508 119.950 -0.309 0.000 2.421 208 F HA 0.333 4.860 4.527 0.000 0.000 0.337 208 F C 0.865 176.528 175.800 -0.228 0.000 1.105 208 F CA -0.619 57.209 58.000 -0.287 0.000 1.049 208 F CB 1.883 40.830 39.000 -0.088 0.000 1.139 208 F HN 0.269 nan 8.300 nan 0.000 0.479 209 S N 0.821 116.529 115.700 0.014 0.000 2.568 209 S HA 0.112 4.583 4.470 0.000 0.000 0.282 209 S C 0.153 174.889 174.600 0.227 0.000 1.338 209 S CA -0.650 57.697 58.200 0.246 0.000 1.045 209 S CB 0.222 63.635 63.200 0.355 0.000 0.873 209 S HN 0.737 nan 8.310 nan 0.000 0.516 210 T N 2.050 116.736 114.554 0.219 0.000 2.939 210 T HA 0.175 4.525 4.350 0.000 0.000 0.319 210 T C -2.496 172.328 174.700 0.206 0.000 1.082 210 T CA -1.243 60.960 62.100 0.172 0.000 1.133 210 T CB -0.314 68.617 68.868 0.105 0.000 1.019 210 T HN 0.327 nan 8.240 nan 0.000 0.548 211 P HA 0.099 nan 4.420 nan 0.000 0.271 211 P C -0.417 177.085 177.300 0.337 0.000 1.216 211 P CA -0.311 62.925 63.100 0.226 0.000 0.776 211 P CB -0.153 31.697 31.700 0.250 0.000 0.881 212 Y N -0.691 119.698 120.300 0.150 0.000 3.168 212 Y HA -0.243 4.307 4.550 0.000 0.000 0.207 212 Y C 0.607 176.633 175.900 0.210 0.000 1.280 212 Y CA 1.054 59.239 58.100 0.142 0.000 1.235 212 Y CB -2.351 36.167 38.460 0.097 0.000 1.370 212 Y HN 0.591 nan 8.280 nan 0.000 0.537 213 H N 0.541 119.702 119.070 0.152 0.000 2.562 213 H HA 0.171 4.727 4.556 0.000 0.000 0.230 213 H C -2.189 173.210 175.328 0.118 0.000 1.415 213 H CA -1.464 54.668 56.048 0.141 0.000 1.454 213 H CB 1.356 31.208 29.762 0.150 0.000 1.716 213 H HN 0.031 nan 8.280 nan 0.000 0.538 214 P HA -0.120 nan 4.420 nan 0.000 0.225 214 P C 1.051 178.286 177.300 -0.108 0.000 1.148 214 P CA 0.669 63.753 63.100 -0.027 0.000 0.779 214 P CB 0.484 32.176 31.700 -0.014 0.000 0.780 215 Q N 0.145 119.758 119.800 -0.312 0.000 2.197 215 Q HA -0.132 4.208 4.340 0.000 0.000 0.207 215 Q C 2.431 178.369 176.000 -0.104 0.000 0.984 215 Q CA 2.036 57.676 55.803 -0.271 0.000 0.869 215 Q CB -1.066 27.416 28.738 -0.428 0.000 0.906 215 Q HN 0.244 nan 8.270 nan 0.000 0.426 216 S N -0.227 115.490 115.700 0.028 0.000 2.382 216 S HA -0.058 4.412 4.470 0.000 0.000 0.228 216 S C 1.407 176.070 174.600 0.105 0.000 1.027 216 S CA 1.005 59.328 58.200 0.204 0.000 0.991 216 S CB -0.053 63.401 63.200 0.423 0.000 0.823 216 S HN 0.228 nan 8.310 nan 0.000 0.469 217 S N 1.053 116.830 115.700 0.129 0.000 2.677 217 S HA 0.239 4.710 4.470 0.000 0.000 0.246 217 S C 1.708 176.249 174.600 -0.098 0.000 1.005 217 S CA -0.036 58.227 58.200 0.105 0.000 1.062 217 S CB -0.005 63.341 63.200 0.243 0.000 0.778 217 S HN 0.593 nan 8.310 nan 0.000 0.461 218 G N 2.618 111.312 108.800 -0.178 0.000 2.469 218 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 218 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 218 G C 1.623 176.374 174.900 -0.249 0.000 1.136 218 G CA 0.712 45.699 45.100 -0.189 0.000 0.759 218 G HN 0.377 nan 8.290 nan 0.000 0.562 219 K N -0.182 119.943 120.400 -0.457 0.000 2.020 219 K HA -0.098 4.222 4.320 0.000 0.000 0.212 219 K C 2.547 179.001 176.600 -0.245 0.000 1.050 219 K CA 1.580 57.596 56.287 -0.452 0.000 0.929 219 K CB -0.790 31.184 32.500 -0.876 0.000 0.714 219 K HN 0.291 nan 8.250 nan 0.000 0.443 220 V N 1.333 121.142 119.914 -0.174 0.000 2.649 220 V HA -0.111 4.009 4.120 0.000 0.000 0.248 220 V C 1.935 178.002 176.094 -0.044 0.000 1.054 220 V CA 1.369 63.644 62.300 -0.042 0.000 1.073 220 V CB -0.047 31.815 31.823 0.066 0.000 0.699 220 V HN 0.215 nan 8.190 nan 0.000 0.463 221 E N 0.586 120.755 120.200 -0.051 0.000 2.085 221 E HA -0.251 4.099 4.350 0.000 0.000 0.194 221 E C 2.322 178.889 176.600 -0.055 0.000 0.994 221 E CA 1.470 57.848 56.400 -0.037 0.000 0.801 221 E CB -0.398 29.280 29.700 -0.038 0.000 0.743 221 E HN 0.464 nan 8.360 nan 0.000 0.453 222 R N 1.491 121.944 120.500 -0.078 0.000 2.115 222 R HA -0.097 4.243 4.340 0.000 0.000 0.230 222 R C 1.999 178.256 176.300 -0.072 0.000 1.111 222 R CA 1.485 57.540 56.100 -0.075 0.000 0.976 222 R CB -0.224 30.024 30.300 -0.087 0.000 0.870 222 R HN -0.096 nan 8.270 nan 0.000 0.445 223 K N 0.334 120.688 120.400 -0.077 0.000 2.097 223 K HA 0.003 4.324 4.320 0.000 0.000 0.205 223 K C 1.534 178.090 176.600 -0.073 0.000 1.050 223 K CA 1.489 57.728 56.287 -0.080 0.000 0.938 223 K CB -0.275 32.174 32.500 -0.085 0.000 0.718 223 K HN 0.172 nan 8.250 nan 0.000 0.442 224 N N 0.207 118.872 118.700 -0.059 0.000 2.060 224 N HA -0.215 4.525 4.740 0.000 0.000 0.195 224 N C 1.737 177.210 175.510 -0.062 0.000 1.028 224 N CA 1.630 54.648 53.050 -0.055 0.000 0.861 224 N CB -0.929 37.538 38.487 -0.033 0.000 1.029 224 N HN 0.233 nan 8.380 nan 0.000 0.428 225 S N 0.786 116.452 115.700 -0.056 0.000 2.359 225 S HA -0.175 4.296 4.470 0.000 0.000 0.222 225 S C 1.307 175.871 174.600 -0.060 0.000 1.038 225 S CA 1.612 59.780 58.200 -0.054 0.000 1.051 225 S CB -0.412 62.759 63.200 -0.048 0.000 0.944 225 S HN 0.225 nan 8.310 nan 0.000 0.433 226 D N 1.008 121.370 120.400 -0.064 0.000 2.149 226 D HA -0.073 4.567 4.640 0.000 0.000 0.198 226 D C 1.907 178.162 176.300 -0.075 0.000 0.990 226 D CA 1.183 55.142 54.000 -0.068 0.000 0.839 226 D CB -0.422 40.333 40.800 -0.075 0.000 0.948 226 D HN 0.494 nan 8.370 nan 0.000 0.460 227 I N 0.717 121.237 120.570 -0.084 0.000 2.163 227 I HA -0.246 3.924 4.170 0.000 0.000 0.240 227 I C 2.368 178.430 176.117 -0.091 0.000 1.081 227 I CA 1.104 62.348 61.300 -0.094 0.000 1.353 227 I CB -0.136 37.802 38.000 -0.103 0.000 1.054 227 I HN -0.084 nan 8.210 nan 0.000 0.407 228 K N 0.373 120.718 120.400 -0.092 0.000 2.057 228 K HA -0.213 4.107 4.320 0.000 0.000 0.207 228 K C 2.290 178.849 176.600 -0.067 0.000 1.049 228 K CA 1.312 57.543 56.287 -0.093 0.000 0.931 228 K CB -0.207 32.239 32.500 -0.090 0.000 0.714 228 K HN 0.180 nan 8.250 nan 0.000 0.440 229 R N 0.878 121.343 120.500 -0.058 0.000 2.083 229 R HA -0.166 4.174 4.340 0.000 0.000 0.237 229 R C 2.267 178.542 176.300 -0.042 0.000 1.137 229 R CA 1.277 57.349 56.100 -0.046 0.000 0.951 229 R CB -0.252 30.022 30.300 -0.044 0.000 0.851 229 R HN 0.083 nan 8.270 nan 0.000 0.434 230 L N 0.907 122.102 121.223 -0.048 0.000 2.056 230 L HA -0.062 4.278 4.340 0.000 0.000 0.207 230 L C 2.011 178.864 176.870 -0.028 0.000 1.078 230 L CA 1.526 56.341 54.840 -0.040 0.000 0.749 230 L CB -0.499 41.530 42.059 -0.051 0.000 0.901 230 L HN 0.259 nan 8.230 nan 0.000 0.433 231 L N -1.102 120.101 121.223 -0.033 0.000 2.043 231 L HA -0.274 4.066 4.340 0.000 0.000 0.212 231 L C 2.341 179.212 176.870 0.003 0.000 1.075 231 L CA 1.898 56.732 54.840 -0.009 0.000 0.752 231 L CB -0.980 41.060 42.059 -0.030 0.000 0.891 231 L HN 0.294 nan 8.230 nan 0.000 0.432 232 T N -0.469 114.076 114.554 -0.015 0.000 2.674 232 T HA -0.206 4.144 4.350 0.000 0.000 0.265 232 T C 1.876 176.576 174.700 -0.000 0.000 1.039 232 T CA 1.391 63.487 62.100 -0.007 0.000 1.150 232 T CB -0.103 68.753 68.868 -0.019 0.000 0.864 232 T HN 0.305 nan 8.240 nan 0.000 0.427 233 K N 0.794 121.190 120.400 -0.008 0.000 2.063 233 K HA -0.006 4.314 4.320 0.000 0.000 0.208 233 K C 2.229 178.830 176.600 0.002 0.000 1.048 233 K CA 1.105 57.388 56.287 -0.006 0.000 0.928 233 K CB -0.378 32.114 32.500 -0.014 0.000 0.713 233 K HN 0.306 nan 8.250 nan 0.000 0.442 234 L N 0.611 121.838 121.223 0.006 0.000 2.217 234 L HA -0.097 4.243 4.340 0.000 0.000 0.211 234 L C 1.887 178.772 176.870 0.025 0.000 1.107 234 L CA 0.730 55.579 54.840 0.014 0.000 0.783 234 L CB -0.126 41.943 42.059 0.017 0.000 0.919 234 L HN 0.167 nan 8.230 nan 0.000 0.442 235 L N -0.912 120.330 121.223 0.032 0.000 2.607 235 L HA 0.110 4.450 4.340 0.000 0.000 0.228 235 L C 0.555 177.443 176.870 0.030 0.000 1.123 235 L CA -0.447 54.418 54.840 0.042 0.000 0.890 235 L CB 0.414 42.513 42.059 0.066 0.000 1.103 235 L HN -0.097 nan 8.230 nan 0.000 0.468 236 V N 1.741 121.667 119.914 0.019 0.000 2.539 236 V HA 0.014 4.134 4.120 0.000 0.000 0.300 236 V C 1.523 177.625 176.094 0.014 0.000 1.019 236 V CA 1.408 63.716 62.300 0.014 0.000 1.160 236 V CB 0.016 31.843 31.823 0.007 0.000 0.901 236 V HN 0.697 nan 8.190 nan 0.000 0.481 237 G N 4.609 113.417 108.800 0.014 0.000 2.168 237 G HA2 -0.265 3.695 3.960 0.000 0.000 0.263 237 G HA3 -0.265 3.695 3.960 0.000 0.000 0.263 237 G C 0.265 175.174 174.900 0.016 0.000 0.977 237 G CA 0.557 45.665 45.100 0.013 0.000 0.659 237 G HN 0.678 nan 8.290 nan 0.000 0.533 238 R N 0.219 120.731 120.500 0.021 0.000 2.892 238 R HA 0.596 4.937 4.340 0.000 0.000 0.265 238 R C -2.365 173.954 176.300 0.031 0.000 1.025 238 R CA -1.786 54.329 56.100 0.024 0.000 0.982 238 R CB 1.346 31.662 30.300 0.027 0.000 1.185 238 R HN 0.123 nan 8.270 nan 0.000 0.484 239 P HA 0.002 nan 4.420 nan 0.000 0.272 239 P C -0.060 177.275 177.300 0.058 0.000 1.230 239 P CA -0.186 62.936 63.100 0.037 0.000 0.788 239 P CB 0.454 32.168 31.700 0.024 0.000 0.949 240 T N -2.900 111.703 114.554 0.082 0.000 4.309 240 T HA 0.313 4.663 4.350 0.000 0.000 0.242 240 T C 0.671 175.469 174.700 0.164 0.000 1.142 240 T CA -0.595 61.595 62.100 0.149 0.000 1.042 240 T CB -1.401 67.578 68.868 0.186 0.000 1.366 240 T HN 0.540 nan 8.240 nan 0.000 0.942 241 K N 2.853 123.304 120.400 0.084 0.000 2.142 241 K HA 0.316 4.636 4.320 0.000 0.000 0.250 241 K C 0.853 177.476 176.600 0.039 0.000 1.148 241 K CA -0.852 55.430 56.287 -0.008 0.000 1.040 241 K CB -0.951 31.543 32.500 -0.011 0.000 1.569 241 K HN 0.910 nan 8.250 nan 0.000 0.361 242 W N 0.021 121.371 121.300 0.084 0.000 2.812 242 W HA -0.039 4.621 4.660 0.001 0.000 0.263 242 W C 1.276 177.841 176.519 0.076 0.000 1.284 242 W CA 0.138 57.520 57.345 0.062 0.000 1.430 242 W CB -0.319 29.164 29.460 0.040 0.000 1.088 242 W HN 0.640 nan 8.180 nan 0.000 0.623 243 Y N 3.337 123.346 120.300 -0.486 0.000 2.069 243 Y HA -0.320 4.231 4.550 0.001 0.000 0.278 243 Y C 1.954 177.797 175.900 -0.094 0.000 1.175 243 Y CA 2.727 60.597 58.100 -0.384 0.000 1.134 243 Y CB -0.662 37.472 38.460 -0.543 0.000 0.965 243 Y HN -0.221 nan 8.280 nan 0.000 0.498 244 D N -0.025 120.430 120.400 0.092 0.000 2.350 244 D HA -0.103 4.537 4.640 0.000 0.000 0.216 244 D C 1.903 178.197 176.300 -0.011 0.000 0.968 244 D CA 0.997 55.019 54.000 0.038 0.000 0.894 244 D CB -0.130 40.724 40.800 0.089 0.000 0.909 244 D HN 0.452 nan 8.370 nan 0.000 0.520 245 L N -0.274 120.967 121.223 0.030 0.000 2.416 245 L HA 0.078 4.419 4.340 0.000 0.000 0.216 245 L C 2.279 179.149 176.870 -0.000 0.000 1.098 245 L CA 0.007 54.867 54.840 0.033 0.000 0.840 245 L CB 0.064 42.172 42.059 0.082 0.000 0.981 245 L HN 0.010 nan 8.230 nan 0.000 0.462 246 L N 0.557 121.776 121.223 -0.007 0.000 1.997 246 L HA -0.223 4.118 4.340 0.000 0.000 0.216 246 L C -0.122 176.686 176.870 -0.104 0.000 1.074 246 L CA 1.987 56.798 54.840 -0.047 0.000 0.763 246 L CB -1.867 40.149 42.059 -0.072 0.000 0.890 246 L HN 0.242 nan 8.230 nan 0.000 0.434 247 P HA -0.135 nan 4.420 nan 0.000 0.215 247 P C 1.894 179.140 177.300 -0.091 0.000 1.153 247 P CA 1.205 64.239 63.100 -0.110 0.000 0.853 247 P CB 0.018 31.664 31.700 -0.090 0.000 0.788 248 V N -0.738 119.135 119.914 -0.068 0.000 2.358 248 V HA -0.190 3.931 4.120 0.000 0.000 0.246 248 V C 2.466 178.515 176.094 -0.074 0.000 1.047 248 V CA 1.674 63.940 62.300 -0.057 0.000 1.035 248 V CB -1.417 30.387 31.823 -0.033 0.000 0.658 248 V HN -0.034 nan 8.190 nan 0.000 0.452 249 V N -0.093 119.776 119.914 -0.075 0.000 2.255 249 V HA -0.371 3.750 4.120 0.000 0.000 0.247 249 V C 2.514 178.523 176.094 -0.142 0.000 1.051 249 V CA 2.507 64.751 62.300 -0.092 0.000 1.018 249 V CB -0.746 31.032 31.823 -0.074 0.000 0.641 249 V HN 0.623 nan 8.190 nan 0.000 0.445 250 Q N -0.555 119.143 119.800 -0.170 0.000 2.029 250 Q HA -0.308 4.032 4.340 0.000 0.000 0.209 250 Q C 2.273 178.105 176.000 -0.280 0.000 0.999 250 Q CA 2.638 58.288 55.803 -0.255 0.000 0.857 250 Q CB -0.308 28.275 28.738 -0.259 0.000 0.926 250 Q HN 0.536 nan 8.270 nan 0.000 0.415 251 L N 0.362 121.467 121.223 -0.197 0.000 2.083 251 L HA -0.086 4.254 4.340 0.000 0.000 0.209 251 L C 2.192 178.970 176.870 -0.153 0.000 1.083 251 L CA 2.131 56.874 54.840 -0.163 0.000 0.752 251 L CB -0.761 41.241 42.059 -0.096 0.000 0.899 251 L HN 0.307 nan 8.230 nan 0.000 0.433 252 A N -0.517 122.226 122.820 -0.129 0.000 1.877 252 A HA -0.153 4.167 4.320 0.000 0.000 0.216 252 A C 2.236 179.743 177.584 -0.128 0.000 1.186 252 A CA 1.981 53.956 52.037 -0.104 0.000 0.620 252 A CB -0.861 18.091 19.000 -0.080 0.000 0.822 252 A HN 0.476 nan 8.150 nan 0.000 0.443 253 L N -0.392 120.733 121.223 -0.163 0.000 2.056 253 L HA -0.147 4.193 4.340 0.000 0.000 0.207 253 L C 1.982 178.720 176.870 -0.219 0.000 1.078 253 L CA 1.039 55.773 54.840 -0.176 0.000 0.749 253 L CB -0.672 41.275 42.059 -0.186 0.000 0.901 253 L HN 0.353 nan 8.230 nan 0.000 0.433 254 N N 0.254 118.765 118.700 -0.315 0.000 2.453 254 N HA -0.127 4.613 4.740 0.000 0.000 0.183 254 N C 1.048 176.471 175.510 -0.145 0.000 1.041 254 N CA 0.865 53.689 53.050 -0.377 0.000 0.900 254 N CB -0.163 37.866 38.487 -0.763 0.000 0.961 254 N HN 0.407 nan 8.380 nan 0.000 0.443 255 N N -0.300 118.315 118.700 -0.143 0.000 2.187 255 N HA 0.050 4.790 4.740 0.000 0.000 0.212 255 N C -0.481 174.939 175.510 -0.150 0.000 1.152 255 N CA 0.123 53.096 53.050 -0.130 0.000 0.872 255 N CB 0.870 39.276 38.487 -0.134 0.000 1.025 255 N HN -0.016 nan 8.380 nan 0.000 0.514 256 T N 1.051 115.527 114.554 -0.130 0.000 2.817 256 T HA 0.227 4.577 4.350 0.000 0.000 0.293 256 T C -0.029 174.613 174.700 -0.096 0.000 0.964 256 T CA -0.140 61.911 62.100 -0.081 0.000 1.085 256 T CB 0.562 69.395 68.868 -0.058 0.000 0.921 256 T HN -0.006 nan 8.240 nan 0.000 0.502 257 Y N 1.973 122.255 120.300 -0.029 0.000 2.511 257 Y HA 0.189 4.739 4.550 0.000 0.000 0.332 257 Y C 1.253 177.136 175.900 -0.029 0.000 1.177 257 Y CA 0.207 58.293 58.100 -0.023 0.000 1.422 257 Y CB 0.608 39.036 38.460 -0.052 0.000 1.271 257 Y HN 0.530 nan 8.280 nan 0.000 0.550 258 S N 5.589 121.370 115.700 0.135 0.000 2.430 258 S HA 0.252 4.723 4.470 0.000 0.000 0.289 258 S C -1.783 172.863 174.600 0.077 0.000 1.143 258 S CA -1.603 56.645 58.200 0.080 0.000 1.067 258 S CB 0.802 64.043 63.200 0.067 0.000 0.964 258 S HN 0.420 nan 8.310 nan 0.000 0.485 259 P HA -0.111 nan 4.420 nan 0.000 0.216 259 P C 1.504 178.774 177.300 -0.050 0.000 1.150 259 P CA 0.535 63.620 63.100 -0.026 0.000 0.837 259 P CB 0.106 31.777 31.700 -0.048 0.000 0.786 260 V N -1.063 118.819 119.914 -0.055 0.000 2.667 260 V HA -0.140 3.981 4.120 0.000 0.000 0.252 260 V C 1.942 178.022 176.094 -0.024 0.000 1.065 260 V CA 1.566 63.800 62.300 -0.109 0.000 1.083 260 V CB -0.725 30.980 31.823 -0.197 0.000 0.692 260 V HN 0.025 nan 8.190 nan 0.000 0.468 261 L N -0.968 120.294 121.223 0.064 0.000 2.357 261 L HA 0.212 4.553 4.340 0.000 0.000 0.211 261 L C 1.294 178.238 176.870 0.124 0.000 1.075 261 L CA 0.363 55.305 54.840 0.170 0.000 0.830 261 L CB -0.092 42.105 42.059 0.231 0.000 0.996 261 L HN 0.160 nan 8.230 nan 0.000 0.467 262 K N -0.819 119.591 120.400 0.017 0.000 3.230 262 K HA -0.203 4.117 4.320 0.000 0.000 0.285 262 K C -1.212 175.188 176.600 -0.333 0.000 1.196 262 K CA 0.877 57.067 56.287 -0.162 0.000 0.838 262 K CB -2.265 30.028 32.500 -0.346 0.000 1.262 262 K HN 0.267 nan 8.250 nan 0.000 0.492 263 Y N -0.513 119.942 120.300 0.258 0.000 2.588 263 Y HA 0.362 4.912 4.550 0.000 0.000 0.343 263 Y C 0.855 176.692 175.900 -0.105 0.000 1.065 263 Y CA -0.588 57.575 58.100 0.106 0.000 1.038 263 Y CB 1.630 40.132 38.460 0.069 0.000 1.297 263 Y HN 0.094 nan 8.280 nan 0.000 0.467 264 T N -2.060 112.421 114.554 -0.121 0.000 2.943 264 T HA 0.376 4.726 4.350 0.000 0.000 0.284 264 T C -2.420 172.286 174.700 0.011 0.000 1.015 264 T CA -2.378 59.613 62.100 -0.182 0.000 1.042 264 T CB 1.960 70.629 68.868 -0.331 0.000 1.055 264 T HN 0.265 nan 8.240 nan 0.000 0.500 265 P HA -0.088 nan 4.420 nan 0.000 0.219 265 P C 1.191 178.610 177.300 0.197 0.000 1.146 265 P CA 1.150 64.289 63.100 0.065 0.000 0.808 265 P CB -0.118 31.576 31.700 -0.010 0.000 0.779 266 H N -0.148 119.031 119.070 0.182 0.000 2.321 266 H HA -0.110 4.446 4.556 0.000 0.000 0.300 266 H C 2.026 177.478 175.328 0.207 0.000 1.087 266 H CA 1.778 58.028 56.048 0.338 0.000 1.319 266 H CB -0.337 29.626 29.762 0.336 0.000 1.379 266 H HN 0.041 nan 8.280 nan 0.000 0.501 267 Q N 0.058 120.014 119.800 0.260 0.000 2.096 267 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 267 Q C 2.444 178.443 176.000 -0.002 0.000 0.982 267 Q CA 1.814 57.716 55.803 0.165 0.000 0.850 267 Q CB -0.048 28.820 28.738 0.217 0.000 0.901 267 Q HN 0.517 nan 8.270 nan 0.000 0.422 268 L N -0.212 120.983 121.223 -0.046 0.000 2.201 268 L HA -0.153 4.187 4.340 0.000 0.000 0.212 268 L C 2.116 178.859 176.870 -0.212 0.000 1.105 268 L CA 0.281 55.039 54.840 -0.137 0.000 0.775 268 L CB -0.174 41.828 42.059 -0.095 0.000 0.913 268 L HN 0.258 nan 8.230 nan 0.000 0.440 269 L N -1.471 119.552 121.223 -0.333 0.000 2.162 269 L HA 0.008 4.348 4.340 0.000 0.000 0.205 269 L C 1.607 178.075 176.870 -0.671 0.000 1.086 269 L CA 1.802 56.250 54.840 -0.653 0.000 0.778 269 L CB -0.056 41.311 42.059 -1.153 0.000 0.928 269 L HN 0.052 nan 8.230 nan 0.000 0.446 270 F N -1.665 118.124 119.950 -0.268 0.000 2.752 270 F HA 0.394 4.921 4.527 0.000 0.000 0.310 270 F C 1.773 177.503 175.800 -0.117 0.000 1.097 270 F CA 0.297 58.164 58.000 -0.222 0.000 1.238 270 F CB 0.189 38.970 39.000 -0.365 0.000 1.061 270 F HN 0.026 nan 8.300 nan 0.000 0.591 271 G N 2.115 110.955 108.800 0.067 0.000 2.168 271 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 271 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 271 G C -0.015 174.954 174.900 0.115 0.000 0.977 271 G CA 0.595 45.733 45.100 0.063 0.000 0.659 271 G HN 0.424 nan 8.290 nan 0.000 0.533 272 I N -0.514 120.155 120.570 0.167 0.000 2.785 272 I HA 0.339 4.509 4.170 0.000 0.000 0.293 272 I C -1.431 174.866 176.117 0.300 0.000 1.446 272 I CA -1.031 60.377 61.300 0.182 0.000 1.028 272 I CB 1.495 39.566 38.000 0.119 0.000 1.349 272 I HN -0.085 nan 8.210 nan 0.000 0.438 273 D N 4.691 125.245 120.400 0.257 0.000 2.399 273 D HA 0.247 4.887 4.640 0.000 0.000 0.241 273 D C 0.226 176.609 176.300 0.139 0.000 1.133 273 D CA 0.305 54.429 54.000 0.206 0.000 0.890 273 D CB 1.475 42.323 40.800 0.080 0.000 1.201 273 D HN 0.584 nan 8.370 nan 0.000 0.432 274 S N 1.559 117.255 115.700 -0.007 0.000 2.598 274 S HA 0.082 4.552 4.470 0.000 0.000 0.267 274 S C 0.567 175.128 174.600 -0.065 0.000 1.189 274 S CA -0.689 57.485 58.200 -0.043 0.000 1.010 274 S CB 0.339 63.497 63.200 -0.070 0.000 1.084 274 S HN 0.352 nan 8.310 nan 0.000 0.541 275 N N 1.767 120.434 118.700 -0.054 0.000 3.193 275 N HA 0.185 4.925 4.740 0.000 0.000 0.312 275 N C -0.299 175.180 175.510 -0.052 0.000 1.261 275 N CA -0.047 52.976 53.050 -0.044 0.000 1.208 275 N CB -0.971 37.496 38.487 -0.033 0.000 1.471 275 N HN 0.736 nan 8.380 nan 0.000 0.548 276 T N -1.574 112.942 114.554 -0.062 0.000 2.949 276 T HA 0.615 4.965 4.350 0.000 0.000 0.287 276 T C -2.608 172.087 174.700 -0.008 0.000 1.034 276 T CA -2.100 59.972 62.100 -0.046 0.000 1.018 276 T CB 1.181 70.001 68.868 -0.080 0.000 1.135 276 T HN -0.013 nan 8.240 nan 0.000 0.532 277 P HA 0.267 nan 4.420 nan 0.000 0.266 277 P C -0.236 177.203 177.300 0.232 0.000 1.195 277 P CA -0.025 63.119 63.100 0.073 0.000 0.768 277 P CB -0.334 31.483 31.700 0.195 0.000 0.838 278 F N -1.387 118.567 119.950 0.006 0.000 3.090 278 F HA -0.252 4.275 4.527 0.000 0.000 0.282 278 F C 0.970 176.796 175.800 0.042 0.000 0.923 278 F CA 0.336 58.350 58.000 0.025 0.000 0.977 278 F CB -2.184 36.837 39.000 0.035 0.000 0.954 278 F HN 0.317 nan 8.300 nan 0.000 0.695 279 A N 0.955 123.842 122.820 0.111 0.000 2.546 279 A HA 0.146 4.466 4.320 0.000 0.000 0.243 279 A C 0.807 178.459 177.584 0.114 0.000 1.063 279 A CA 0.076 52.167 52.037 0.090 0.000 0.757 279 A CB 0.137 19.156 19.000 0.031 0.000 0.991 279 A HN 0.467 nan 8.150 nan 0.000 0.503 280 N N 1.958 120.745 118.700 0.145 0.000 2.497 280 N HA 0.021 4.762 4.740 0.000 0.000 0.268 280 N C 0.277 175.851 175.510 0.107 0.000 1.171 280 N CA 0.219 53.358 53.050 0.148 0.000 0.948 280 N CB 0.653 39.260 38.487 0.200 0.000 1.069 280 N HN 0.701 nan 8.380 nan 0.000 0.460 281 Q N 1.701 121.553 119.800 0.086 0.000 2.194 281 Q HA 0.054 4.394 4.340 0.000 0.000 0.214 281 Q C -0.137 175.901 176.000 0.062 0.000 0.838 281 Q CA -0.259 55.582 55.803 0.063 0.000 0.972 281 Q CB 0.569 29.333 28.738 0.043 0.000 1.131 281 Q HN 0.593 nan 8.270 nan 0.000 0.498 282 D N 1.184 121.629 120.400 0.076 0.000 2.265 282 D HA -0.110 4.530 4.640 0.000 0.000 0.208 282 D C 1.518 177.857 176.300 0.065 0.000 0.977 282 D CA 1.532 55.574 54.000 0.070 0.000 0.871 282 D CB 0.106 40.956 40.800 0.084 0.000 0.925 282 D HN 0.319 nan 8.370 nan 0.000 0.485 283 T N -2.232 112.364 114.554 0.069 0.000 3.215 283 T HA 0.163 4.513 4.350 0.000 0.000 0.271 283 T C 1.513 176.242 174.700 0.048 0.000 1.012 283 T CA -0.402 61.735 62.100 0.061 0.000 0.899 283 T CB 0.035 68.945 68.868 0.070 0.000 1.089 283 T HN -0.149 nan 8.240 nan 0.000 0.552 284 L N 2.070 123.319 121.223 0.043 0.000 2.079 284 L HA -0.003 4.337 4.340 0.000 0.000 0.210 284 L C 1.610 178.497 176.870 0.028 0.000 1.081 284 L CA 1.786 56.646 54.840 0.034 0.000 0.752 284 L CB -0.467 41.610 42.059 0.029 0.000 0.896 284 L HN 0.266 nan 8.230 nan 0.000 0.433 285 D N -1.174 119.242 120.400 0.028 0.000 2.349 285 D HA 0.099 4.739 4.640 0.000 0.000 0.215 285 D C 0.825 177.139 176.300 0.024 0.000 1.016 285 D CA 0.155 54.169 54.000 0.023 0.000 0.870 285 D CB 0.206 41.019 40.800 0.021 0.000 0.917 285 D HN 0.238 nan 8.370 nan 0.000 0.524 286 L N 1.087 122.327 121.223 0.029 0.000 2.453 286 L HA 0.166 4.507 4.340 0.000 0.000 0.261 286 L C 1.318 178.203 176.870 0.025 0.000 1.179 286 L CA -0.411 54.446 54.840 0.028 0.000 0.813 286 L CB 0.638 42.717 42.059 0.033 0.000 1.110 286 L HN -0.058 nan 8.230 nan 0.000 0.466 287 T N -1.691 112.876 114.554 0.022 0.000 2.828 287 T HA 0.124 4.474 4.350 0.000 0.000 0.290 287 T C 1.021 175.735 174.700 0.024 0.000 1.019 287 T CA -0.619 61.494 62.100 0.021 0.000 1.031 287 T CB 1.272 70.150 68.868 0.017 0.000 1.001 287 T HN 0.569 nan 8.240 nan 0.000 0.531 288 R N 0.683 121.197 120.500 0.024 0.000 2.103 288 R HA -0.142 4.198 4.340 0.000 0.000 0.242 288 R C 2.241 178.557 176.300 0.025 0.000 1.142 288 R CA 2.258 58.374 56.100 0.027 0.000 0.960 288 R CB -1.096 29.219 30.300 0.026 0.000 0.858 288 R HN 0.948 nan 8.270 nan 0.000 0.439 289 E N -0.145 120.067 120.200 0.020 0.000 2.051 289 E HA -0.183 4.167 4.350 0.000 0.000 0.192 289 E C 1.717 178.327 176.600 0.018 0.000 0.991 289 E CA 1.564 57.974 56.400 0.017 0.000 0.799 289 E CB 0.005 29.713 29.700 0.014 0.000 0.748 289 E HN 0.509 nan 8.360 nan 0.000 0.449 290 E N 0.327 120.539 120.200 0.019 0.000 2.077 290 E HA -0.226 4.124 4.350 0.000 0.000 0.193 290 E C 2.041 178.656 176.600 0.024 0.000 0.989 290 E CA 1.101 57.514 56.400 0.020 0.000 0.800 290 E CB -0.043 29.670 29.700 0.022 0.000 0.746 290 E HN 0.277 nan 8.360 nan 0.000 0.452 291 E N 0.660 120.877 120.200 0.029 0.000 2.058 291 E HA -0.190 4.160 4.350 0.000 0.000 0.194 291 E C 1.976 178.592 176.600 0.026 0.000 0.997 291 E CA 0.855 57.276 56.400 0.034 0.000 0.801 291 E CB 0.010 29.735 29.700 0.041 0.000 0.746 291 E HN 0.221 nan 8.360 nan 0.000 0.450 292 L N 0.160 121.397 121.223 0.023 0.000 2.362 292 L HA -0.106 4.234 4.340 0.000 0.000 0.219 292 L C 2.537 179.411 176.870 0.006 0.000 1.134 292 L CA 0.455 55.303 54.840 0.015 0.000 0.807 292 L CB -0.230 41.840 42.059 0.018 0.000 0.927 292 L HN 0.139 nan 8.230 nan 0.000 0.447 293 S N 0.349 116.055 115.700 0.009 0.000 2.348 293 S HA -0.118 4.352 4.470 0.000 0.000 0.219 293 S C 1.876 176.479 174.600 0.004 0.000 1.033 293 S CA 0.685 58.889 58.200 0.006 0.000 0.974 293 S CB -0.093 63.113 63.200 0.010 0.000 0.868 293 S HN 0.294 nan 8.310 nan 0.000 0.459 294 L N 1.916 123.145 121.223 0.011 0.000 2.042 294 L HA 0.007 4.347 4.340 0.000 0.000 0.210 294 L C 2.150 179.014 176.870 -0.011 0.000 1.076 294 L CA 1.741 56.589 54.840 0.013 0.000 0.749 294 L CB -0.966 41.111 42.059 0.031 0.000 0.893 294 L HN 0.462 nan 8.230 nan 0.000 0.432 295 L N -0.377 120.835 121.223 -0.020 0.000 2.012 295 L HA -0.279 4.061 4.340 0.000 0.000 0.210 295 L C 2.516 179.346 176.870 -0.066 0.000 1.073 295 L CA 1.966 56.772 54.840 -0.057 0.000 0.748 295 L CB -0.732 41.302 42.059 -0.041 0.000 0.891 295 L HN 0.450 nan 8.230 nan 0.000 0.431 296 Q N -1.013 118.764 119.800 -0.039 0.000 2.181 296 Q HA -0.271 4.069 4.340 0.000 0.000 0.205 296 Q C 2.131 178.110 176.000 -0.035 0.000 0.980 296 Q CA 1.736 57.518 55.803 -0.035 0.000 0.862 296 Q CB -0.107 28.619 28.738 -0.019 0.000 0.905 296 Q HN 0.548 nan 8.270 nan 0.000 0.429 297 E N 0.955 121.139 120.200 -0.027 0.000 2.046 297 E HA -0.127 4.223 4.350 0.000 0.000 0.190 297 E C 1.649 178.233 176.600 -0.026 0.000 0.982 297 E CA 1.012 57.402 56.400 -0.016 0.000 0.800 297 E CB -0.208 29.493 29.700 0.001 0.000 0.756 297 E HN 0.317 nan 8.360 nan 0.000 0.449 298 I N 0.359 120.893 120.570 -0.059 0.000 2.194 298 I HA -0.311 3.860 4.170 0.000 0.000 0.246 298 I C 2.523 178.568 176.117 -0.120 0.000 1.093 298 I CA 1.402 62.631 61.300 -0.119 0.000 1.355 298 I CB -0.224 37.592 38.000 -0.306 0.000 1.046 298 I HN 0.071 nan 8.210 nan 0.000 0.413 299 R N -0.035 120.398 120.500 -0.112 0.000 2.148 299 R HA -0.123 4.217 4.340 0.000 0.000 0.227 299 R C 2.215 178.489 176.300 -0.045 0.000 1.103 299 R CA 1.880 57.927 56.100 -0.089 0.000 0.983 299 R CB -0.367 29.884 30.300 -0.082 0.000 0.874 299 R HN 0.533 nan 8.270 nan 0.000 0.451 300 T N -2.780 111.755 114.554 -0.032 0.000 3.057 300 T HA -0.002 4.348 4.350 0.000 0.000 0.254 300 T C 1.593 176.292 174.700 -0.001 0.000 1.094 300 T CA 0.630 62.719 62.100 -0.019 0.000 1.088 300 T CB 0.255 69.112 68.868 -0.018 0.000 0.934 300 T HN 0.139 nan 8.240 nan 0.000 0.497 301 S N 0.859 116.567 115.700 0.014 0.000 2.614 301 S HA 0.383 4.854 4.470 0.000 0.000 0.230 301 S C 0.422 175.072 174.600 0.083 0.000 0.952 301 S CA -0.792 57.435 58.200 0.045 0.000 0.949 301 S CB -0.853 62.379 63.200 0.053 0.000 0.786 301 S HN 0.469 nan 8.310 nan 0.000 0.478 302 L N 2.602 123.871 121.223 0.076 0.000 2.456 302 L HA 0.250 4.590 4.340 0.000 0.000 0.272 302 L C 0.594 177.560 176.870 0.159 0.000 1.189 302 L CA -0.867 54.053 54.840 0.132 0.000 0.846 302 L CB 0.106 42.228 42.059 0.104 0.000 1.111 302 L HN 0.409 nan 8.230 nan 0.000 0.475 303 Y N 3.954 124.308 120.300 0.090 0.000 2.895 303 Y HA -0.115 4.435 4.550 0.000 0.000 0.334 303 Y C -0.077 175.891 175.900 0.114 0.000 1.261 303 Y CA 0.398 58.547 58.100 0.082 0.000 1.560 303 Y CB -0.107 38.385 38.460 0.054 0.000 1.253 303 Y HN 0.414 nan 8.280 nan 0.000 0.582 304 H N 8.705 127.312 119.070 -0.771 0.000 2.589 304 H HA 0.360 4.916 4.556 0.000 0.000 0.335 304 H C -2.535 172.227 175.328 -0.943 0.000 1.019 304 H CA -2.290 53.313 56.048 -0.742 0.000 1.213 304 H CB 1.807 31.383 29.762 -0.310 0.000 1.472 304 H HN 0.607 nan 8.280 nan 0.000 0.508 305 P HA 0.056 nan 4.420 nan 0.000 0.274 305 P C -0.714 176.340 177.300 -0.410 0.000 1.231 305 P CA -0.393 62.337 63.100 -0.617 0.000 0.790 305 P CB 1.247 32.744 31.700 -0.338 0.000 0.951 306 S N -0.248 115.362 115.700 -0.150 0.000 2.537 306 S HA 0.302 4.772 4.470 0.000 0.000 0.301 306 S C 0.068 174.648 174.600 -0.034 0.000 1.092 306 S CA -0.726 57.440 58.200 -0.057 0.000 1.048 306 S CB 0.863 64.061 63.200 -0.003 0.000 1.053 306 S HN 0.511 nan 8.310 nan 0.000 0.501 307 T N 4.232 118.778 114.554 -0.013 0.000 2.777 307 T HA 0.110 4.460 4.350 0.000 0.000 0.273 307 T C -1.856 172.844 174.700 -0.000 0.000 1.016 307 T CA -0.396 61.702 62.100 -0.004 0.000 1.156 307 T CB -0.569 68.301 68.868 0.005 0.000 1.019 307 T HN 0.645 nan 8.240 nan 0.000 0.503 308 P HA 0.366 nan 4.420 nan 0.000 0.274 308 P C -2.692 174.612 177.300 0.008 0.000 1.256 308 P CA -1.655 61.450 63.100 0.007 0.000 0.795 308 P CB -0.522 31.183 31.700 0.008 0.000 1.038 309 P HA 0.126 nan 4.420 nan 0.000 0.266 309 P C -0.262 177.045 177.300 0.011 0.000 1.195 309 P CA 0.086 63.192 63.100 0.011 0.000 0.768 309 P CB 0.009 31.717 31.700 0.013 0.000 0.838 310 A N 2.913 125.739 122.820 0.010 0.000 2.445 310 A HA 0.377 4.697 4.320 0.000 0.000 0.242 310 A C 0.830 178.426 177.584 0.020 0.000 1.075 310 A CA -0.042 52.002 52.037 0.011 0.000 0.777 310 A CB -0.390 18.613 19.000 0.006 0.000 1.013 310 A HN 0.636 nan 8.150 nan 0.000 0.493 311 S N 1.082 116.798 115.700 0.028 0.000 2.593 311 S HA 0.197 4.667 4.470 0.000 0.000 0.269 311 S C 1.195 175.818 174.600 0.037 0.000 1.334 311 S CA 0.079 58.300 58.200 0.035 0.000 1.015 311 S CB 0.728 63.956 63.200 0.047 0.000 0.912 311 S HN 1.458 nan 8.310 nan 0.000 0.541 312 S N 1.662 117.383 115.700 0.035 0.000 2.469 312 S HA -0.003 4.467 4.470 0.000 0.000 0.238 312 S C 1.002 175.628 174.600 0.043 0.000 0.998 312 S CA 0.405 58.625 58.200 0.034 0.000 0.957 312 S CB -0.507 62.710 63.200 0.028 0.000 0.764 312 S HN 0.794 nan 8.310 nan 0.000 0.514 313 R N 1.830 122.363 120.500 0.055 0.000 2.734 313 R HA 0.242 4.582 4.340 0.000 0.000 0.395 313 R C -0.404 175.962 176.300 0.111 0.000 1.096 313 R CA 0.009 56.150 56.100 0.069 0.000 1.071 313 R CB 0.800 31.132 30.300 0.054 0.000 1.348 313 R HN 0.503 nan 8.270 nan 0.000 0.600 314 S N 0.543 116.309 115.700 0.109 0.000 2.603 314 S HA 0.432 4.902 4.470 0.000 0.000 0.268 314 S C 0.074 174.797 174.600 0.205 0.000 1.317 314 S CA -0.714 57.570 58.200 0.140 0.000 1.012 314 S CB 1.068 64.298 63.200 0.050 0.000 0.926 314 S HN 0.430 nan 8.310 nan 0.000 0.539 315 W N -0.141 121.161 121.300 0.003 0.000 2.864 315 W HA 0.764 5.424 4.660 0.000 0.000 0.343 315 W C -1.469 175.052 176.519 0.004 0.000 1.109 315 W CA -1.192 56.151 57.345 -0.004 0.000 1.192 315 W CB 0.941 30.391 29.460 -0.017 0.000 1.426 315 W HN 0.576 nan 8.180 nan 0.000 0.529 316 S N 3.406 119.058 115.700 -0.080 0.000 2.557 316 S HA 0.496 4.966 4.470 0.000 0.000 0.291 316 S C -2.410 172.091 174.600 -0.164 0.000 1.116 316 S CA -0.997 56.997 58.200 -0.343 0.000 0.992 316 S CB 2.102 65.180 63.200 -0.204 0.000 1.028 316 S HN 0.241 nan 8.310 nan 0.000 0.484 317 P HA 0.247 nan 4.420 nan 0.000 0.268 317 P C -1.102 176.213 177.300 0.026 0.000 1.204 317 P CA -0.190 62.890 63.100 -0.033 0.000 0.768 317 P CB 0.575 32.206 31.700 -0.115 0.000 0.842 318 V N 3.882 123.851 119.914 0.092 0.000 2.709 318 V HA 0.118 4.238 4.120 0.000 0.000 0.308 318 V C 0.276 176.407 176.094 0.063 0.000 1.062 318 V CA -1.014 61.323 62.300 0.061 0.000 0.901 318 V CB 2.505 34.368 31.823 0.067 0.000 1.003 318 V HN 0.304 nan 8.190 nan 0.000 0.425 319 V N 4.555 124.495 119.914 0.043 0.000 2.644 319 V HA 0.346 4.466 4.120 0.000 0.000 0.305 319 V C 1.536 177.656 176.094 0.042 0.000 1.053 319 V CA 1.913 64.237 62.300 0.041 0.000 1.186 319 V CB 0.165 32.005 31.823 0.030 0.000 0.895 319 V HN 1.396 nan 8.190 nan 0.000 0.490 320 G N 3.011 111.837 108.800 0.044 0.000 2.217 320 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 320 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 320 G C 0.370 175.295 174.900 0.041 0.000 0.990 320 G CA 0.400 45.523 45.100 0.038 0.000 0.627 320 G HN 0.819 nan 8.290 nan 0.000 0.522 321 Q N 0.511 120.344 119.800 0.055 0.000 2.361 321 Q HA 0.492 4.832 4.340 0.000 0.000 0.276 321 Q C 0.402 176.430 176.000 0.047 0.000 1.022 321 Q CA -0.245 55.593 55.803 0.057 0.000 0.898 321 Q CB 0.248 29.046 28.738 0.100 0.000 1.246 321 Q HN 0.456 nan 8.270 nan 0.000 0.410 322 L N 4.886 126.118 121.223 0.015 0.000 2.290 322 L HA 0.403 4.744 4.340 0.000 0.000 0.284 322 L C -0.244 176.604 176.870 -0.036 0.000 1.078 322 L CA -0.591 54.247 54.840 -0.004 0.000 0.815 322 L CB 0.848 42.893 42.059 -0.025 0.000 1.162 322 L HN 0.523 nan 8.230 nan 0.000 0.435 323 V N 1.040 120.947 119.914 -0.013 0.000 3.159 323 V HA 0.606 4.727 4.120 0.000 0.000 0.308 323 V C -1.052 175.043 176.094 0.002 0.000 1.190 323 V CA -0.870 61.408 62.300 -0.037 0.000 1.037 323 V CB 2.160 34.040 31.823 0.094 0.000 1.060 323 V HN 0.780 nan 8.190 nan 0.000 0.437 324 Q N 0.657 120.456 119.800 -0.001 0.000 2.347 324 Q HA 0.485 4.826 4.340 0.000 0.000 0.271 324 Q C -1.088 175.126 176.000 0.357 0.000 1.064 324 Q CA -0.474 55.413 55.803 0.139 0.000 0.800 324 Q CB 3.107 31.883 28.738 0.064 0.000 1.304 324 Q HN 0.895 nan 8.270 nan 0.000 0.438 325 E N 2.185 122.622 120.200 0.395 0.000 2.313 325 E HA 0.113 4.463 4.350 0.000 0.000 0.276 325 E C -0.593 176.289 176.600 0.470 0.000 1.031 325 E CA -0.412 56.244 56.400 0.427 0.000 0.857 325 E CB 0.927 30.815 29.700 0.313 0.000 1.040 325 E HN 0.350 nan 8.360 nan 0.000 0.408 326 R N 3.298 123.909 120.500 0.185 0.000 2.489 326 R HA 0.070 4.410 4.340 0.000 0.000 0.287 326 R C -0.754 175.360 176.300 -0.309 0.000 1.053 326 R CA -0.436 55.394 56.100 -0.450 0.000 1.036 326 R CB 0.528 30.490 30.300 -0.565 0.000 0.966 326 R HN 0.316 nan 8.270 nan 0.000 0.432 327 V N 5.257 124.832 119.914 -0.566 0.000 2.585 327 V HA -0.009 4.112 4.120 0.000 0.000 0.296 327 V C 1.380 177.241 176.094 -0.388 0.000 1.035 327 V CA 0.718 62.700 62.300 -0.530 0.000 1.084 327 V CB 0.949 32.417 31.823 -0.592 0.000 0.953 327 V HN 1.063 nan 8.190 nan 0.000 0.483 328 A N 4.724 127.339 122.820 -0.341 0.000 1.872 328 A HA 0.177 4.497 4.320 0.000 0.000 0.214 328 A C 1.667 178.957 177.584 -0.490 0.000 1.187 328 A CA 1.553 53.230 52.037 -0.600 0.000 0.614 328 A CB -0.181 18.268 19.000 -0.918 0.000 0.826 328 A HN 1.073 nan 8.150 nan 0.000 0.442 329 R N 0.920 121.234 120.500 -0.311 0.000 2.644 329 R HA 0.526 4.866 4.340 0.000 0.000 0.271 329 R C -2.939 173.275 176.300 -0.144 0.000 1.687 329 R CA -1.198 54.791 56.100 -0.186 0.000 1.655 329 R CB -1.064 29.171 30.300 -0.108 0.000 1.285 329 R HN 0.492 nan 8.270 nan 0.000 0.643 330 P HA 0.446 nan 4.420 nan 0.000 0.271 330 P C -0.067 177.176 177.300 -0.096 0.000 1.216 330 P CA -0.091 62.920 63.100 -0.148 0.000 0.771 330 P CB 1.660 33.250 31.700 -0.183 0.000 0.864 331 A N 2.757 125.532 122.820 -0.075 0.000 2.313 331 A HA 0.280 4.600 4.320 0.000 0.000 0.261 331 A C 0.720 178.277 177.584 -0.047 0.000 1.090 331 A CA -0.314 51.693 52.037 -0.050 0.000 0.807 331 A CB -0.187 18.791 19.000 -0.037 0.000 1.055 331 A HN 0.553 nan 8.150 nan 0.000 0.492 332 S N -0.624 115.056 115.700 -0.033 0.000 2.552 332 S HA 0.218 4.689 4.470 0.000 0.000 0.289 332 S C 0.806 175.389 174.600 -0.027 0.000 1.304 332 S CA 0.433 58.616 58.200 -0.028 0.000 1.063 332 S CB -0.784 62.404 63.200 -0.020 0.000 0.848 332 S HN 1.070 nan 8.310 nan 0.000 0.499 333 L N 1.832 123.040 121.223 -0.026 0.000 3.976 333 L HA -0.234 4.106 4.340 0.000 0.000 0.418 333 L C 0.256 177.108 176.870 -0.030 0.000 1.177 333 L CA 0.507 55.332 54.840 -0.024 0.000 0.968 333 L CB -1.359 40.690 42.059 -0.017 0.000 1.933 333 L HN 0.525 nan 8.230 nan 0.000 0.976 334 R N -0.308 120.168 120.500 -0.040 0.000 2.778 334 R HA 0.619 4.959 4.340 0.000 0.000 0.277 334 R C -2.140 174.125 176.300 -0.060 0.000 0.977 334 R CA -2.245 53.827 56.100 -0.047 0.000 0.950 334 R CB 0.574 30.842 30.300 -0.053 0.000 1.165 334 R HN -0.240 nan 8.270 nan 0.000 0.474 335 P HA 0.145 nan 4.420 nan 0.000 0.267 335 P C 0.294 177.522 177.300 -0.119 0.000 1.200 335 P CA -0.155 62.919 63.100 -0.044 0.000 0.772 335 P CB 0.656 32.348 31.700 -0.014 0.000 0.855 336 R N 0.413 120.834 120.500 -0.132 0.000 2.297 336 R HA 0.173 4.513 4.340 0.000 0.000 0.197 336 R C -0.444 175.434 176.300 -0.704 0.000 0.943 336 R CA 0.332 56.197 56.100 -0.392 0.000 1.038 336 R CB -0.137 29.929 30.300 -0.391 0.000 0.957 336 R HN 0.551 nan 8.270 nan 0.000 0.484 337 W N -0.126 121.083 121.300 -0.152 0.000 2.785 337 W HA 0.380 5.040 4.660 0.001 0.000 0.333 337 W C 0.282 176.701 176.519 -0.165 0.000 1.062 337 W CA -0.843 56.417 57.345 -0.141 0.000 1.233 337 W CB 0.751 30.169 29.460 -0.070 0.000 1.413 337 W HN -0.046 nan 8.180 nan 0.000 0.489 338 H N 1.349 120.539 119.070 0.200 0.000 2.660 338 H HA 0.178 4.734 4.556 0.000 0.000 0.374 338 H C 0.274 175.666 175.328 0.105 0.000 1.291 338 H CA 0.006 56.127 56.048 0.121 0.000 1.437 338 H CB 0.699 30.530 29.762 0.114 0.000 1.509 338 H HN 0.181 nan 8.280 nan 0.000 0.614 339 K N 1.336 121.841 120.400 0.176 0.000 2.397 339 K HA 0.059 4.379 4.320 0.000 0.000 0.265 339 K C -2.161 174.468 176.600 0.048 0.000 0.982 339 K CA -1.038 55.261 56.287 0.020 0.000 0.931 339 K CB -0.318 32.062 32.500 -0.201 0.000 0.943 339 K HN 0.350 nan 8.250 nan 0.000 0.501 340 P HA -0.032 nan 4.420 nan 0.000 0.268 340 P C -0.900 176.427 177.300 0.045 0.000 1.208 340 P CA 0.080 63.189 63.100 0.015 0.000 0.777 340 P CB 0.896 32.585 31.700 -0.018 0.000 0.875 341 S N -0.210 115.526 115.700 0.058 0.000 2.720 341 S HA 0.739 5.209 4.470 0.000 0.000 0.287 341 S C -1.005 173.631 174.600 0.061 0.000 1.168 341 S CA -0.695 57.549 58.200 0.074 0.000 0.832 341 S CB 1.126 64.382 63.200 0.092 0.000 1.166 341 S HN 0.275 nan 8.310 nan 0.000 0.493 342 T N 1.279 115.870 114.554 0.061 0.000 2.807 342 T HA 0.529 4.880 4.350 0.000 0.000 0.279 342 T C -0.450 174.287 174.700 0.062 0.000 0.993 342 T CA -0.582 61.551 62.100 0.055 0.000 0.970 342 T CB 1.400 70.295 68.868 0.045 0.000 0.950 342 T HN 0.586 nan 8.240 nan 0.000 0.441 343 V N 5.196 125.152 119.914 0.070 0.000 2.421 343 V HA 0.070 4.190 4.120 0.000 0.000 0.271 343 V C 1.355 177.481 176.094 0.053 0.000 1.031 343 V CA 0.233 62.577 62.300 0.072 0.000 1.032 343 V CB -0.489 31.386 31.823 0.087 0.000 1.009 343 V HN 0.818 nan 8.190 nan 0.000 0.477 344 L N 3.402 124.653 121.223 0.047 0.000 2.013 344 L HA 0.150 4.490 4.340 0.000 0.000 0.204 344 L C 1.298 178.188 176.870 0.033 0.000 1.081 344 L CA 1.176 56.038 54.840 0.037 0.000 0.751 344 L CB -0.057 42.022 42.059 0.033 0.000 0.901 344 L HN 0.493 nan 8.230 nan 0.000 0.440 345 K N -0.146 120.274 120.400 0.034 0.000 2.318 345 K HA 0.411 4.732 4.320 0.000 0.000 0.249 345 K C -1.222 175.395 176.600 0.028 0.000 0.942 345 K CA -0.545 55.759 56.287 0.028 0.000 0.808 345 K CB 2.372 34.888 32.500 0.026 0.000 1.189 345 K HN -0.234 nan 8.250 nan 0.000 0.428 346 V N 6.815 126.740 119.914 0.019 0.000 2.284 346 V HA 0.087 4.207 4.120 0.000 0.000 0.260 346 V C 1.357 177.455 176.094 0.007 0.000 1.084 346 V CA -0.239 62.067 62.300 0.009 0.000 0.894 346 V CB 0.264 32.086 31.823 -0.002 0.000 1.119 346 V HN 0.844 nan 8.190 nan 0.000 0.484 347 L N 2.836 124.067 121.223 0.014 0.000 2.012 347 L HA -0.104 4.237 4.340 0.000 0.000 0.210 347 L C 1.034 177.911 176.870 0.011 0.000 1.073 347 L CA 1.585 56.437 54.840 0.018 0.000 0.748 347 L CB -0.309 41.768 42.059 0.030 0.000 0.891 347 L HN 0.906 nan 8.230 nan 0.000 0.431 348 N N -3.782 114.918 118.700 0.001 0.000 3.039 348 N HA 0.249 4.989 4.740 0.000 0.000 0.257 348 N C -2.543 172.946 175.510 -0.035 0.000 1.497 348 N CA -1.612 51.433 53.050 -0.009 0.000 0.861 348 N CB 0.397 38.886 38.487 0.004 0.000 1.479 348 N HN -0.390 nan 8.380 nan 0.000 0.547 349 P HA -0.035 nan 4.420 nan 0.000 0.226 349 P C 0.244 177.471 177.300 -0.121 0.000 1.146 349 P CA 1.041 64.089 63.100 -0.086 0.000 0.773 349 P CB 0.182 31.837 31.700 -0.075 0.000 0.772 350 R N -1.695 118.758 120.500 -0.079 0.000 2.437 350 R HA 0.260 4.600 4.340 0.000 0.000 0.257 350 R C -0.034 176.222 176.300 -0.073 0.000 0.927 350 R CA 0.461 56.510 56.100 -0.086 0.000 1.078 350 R CB 0.395 30.672 30.300 -0.038 0.000 1.161 350 R HN 0.166 nan 8.270 nan 0.000 0.529 351 T N 0.665 115.191 114.554 -0.048 0.000 2.952 351 T HA 0.468 4.818 4.350 0.000 0.000 0.305 351 T C -0.576 174.121 174.700 -0.003 0.000 1.064 351 T CA -0.727 61.361 62.100 -0.019 0.000 1.008 351 T CB 2.567 71.443 68.868 0.012 0.000 1.078 351 T HN 0.009 nan 8.240 nan 0.000 0.459 352 V N -0.429 119.496 119.914 0.019 0.000 3.114 352 V HA 0.917 5.037 4.120 0.000 0.000 0.308 352 V C -1.206 174.918 176.094 0.049 0.000 1.168 352 V CA -1.014 61.307 62.300 0.035 0.000 1.015 352 V CB 1.910 33.762 31.823 0.049 0.000 1.050 352 V HN 0.723 nan 8.190 nan 0.000 0.433 353 V N 4.602 124.545 119.914 0.048 0.000 2.394 353 V HA 0.619 4.739 4.120 0.000 0.000 0.282 353 V C 0.170 176.296 176.094 0.054 0.000 1.031 353 V CA -0.265 62.065 62.300 0.049 0.000 0.881 353 V CB 0.982 32.830 31.823 0.041 0.000 0.982 353 V HN 1.001 nan 8.190 nan 0.000 0.451 354 I N 2.658 123.262 120.570 0.056 0.000 2.740 354 I HA 0.757 4.928 4.170 0.000 0.000 0.303 354 I C -0.999 175.145 176.117 0.045 0.000 1.044 354 I CA -1.144 60.192 61.300 0.060 0.000 1.064 354 I CB 2.044 40.091 38.000 0.078 0.000 1.249 354 I HN 0.492 nan 8.210 nan 0.000 0.433 355 L N 4.729 125.979 121.223 0.045 0.000 2.272 355 L HA 0.436 4.776 4.340 0.000 0.000 0.289 355 L C 0.270 177.169 176.870 0.048 0.000 1.032 355 L CA 0.195 55.056 54.840 0.035 0.000 0.810 355 L CB 0.956 43.034 42.059 0.031 0.000 1.205 355 L HN 0.798 nan 8.230 nan 0.000 0.422 356 D N 2.143 122.564 120.400 0.034 0.000 2.340 356 D HA 0.021 4.662 4.640 0.000 0.000 0.217 356 D C 1.016 177.405 176.300 0.147 0.000 1.081 356 D CA 0.898 54.935 54.000 0.061 0.000 0.842 356 D CB -0.229 40.574 40.800 0.005 0.000 0.934 356 D HN 0.979 nan 8.370 nan 0.000 0.511 357 H N -1.814 117.258 119.070 0.003 0.000 4.370 357 H HA -0.213 4.343 4.556 0.000 0.000 0.114 357 H C 0.285 175.614 175.328 0.002 0.000 0.638 357 H CA 1.309 57.361 56.048 0.007 0.000 1.203 357 H CB -1.777 27.994 29.762 0.014 0.000 0.562 357 H HN 0.190 nan 8.280 nan 0.000 0.652 358 L N 0.868 121.815 121.223 -0.461 0.000 2.156 358 L HA 0.252 4.592 4.340 0.000 0.000 0.208 358 L C 1.564 178.331 176.870 -0.170 0.000 1.095 358 L CA 0.941 55.549 54.840 -0.387 0.000 0.770 358 L CB -0.022 41.855 42.059 -0.302 0.000 0.914 358 L HN 0.595 nan 8.230 nan 0.000 0.439 359 G N -0.166 108.575 108.800 -0.100 0.000 2.502 359 G HA2 0.404 4.364 3.960 0.000 0.000 0.311 359 G HA3 0.404 4.364 3.960 0.000 0.000 0.311 359 G C -0.893 173.978 174.900 -0.048 0.000 1.270 359 G CA -0.470 44.584 45.100 -0.075 0.000 0.948 359 G HN -0.050 nan 8.290 nan 0.000 0.487 360 N N 0.990 119.661 118.700 -0.049 0.000 2.482 360 N HA 0.318 5.058 4.740 0.000 0.000 0.279 360 N C -0.425 175.079 175.510 -0.010 0.000 1.182 360 N CA -0.766 52.266 53.050 -0.030 0.000 0.969 360 N CB 0.957 39.421 38.487 -0.038 0.000 1.201 360 N HN 0.333 nan 8.380 nan 0.000 0.523 361 N N 0.482 119.181 118.700 -0.001 0.000 2.455 361 N HA 0.341 5.081 4.740 0.000 0.000 0.280 361 N C -0.693 174.825 175.510 0.013 0.000 1.055 361 N CA -0.095 52.962 53.050 0.011 0.000 0.961 361 N CB 0.819 39.315 38.487 0.015 0.000 1.121 361 N HN 0.234 nan 8.380 nan 0.000 0.476 362 R N 0.864 121.378 120.500 0.024 0.000 2.574 362 R HA 0.422 4.762 4.340 0.000 0.000 0.288 362 R C -0.962 175.366 176.300 0.046 0.000 1.004 362 R CA -0.712 55.406 56.100 0.030 0.000 0.895 362 R CB 1.720 32.034 30.300 0.024 0.000 1.191 362 R HN 0.391 nan 8.270 nan 0.000 0.444 363 T N 2.477 117.062 114.554 0.053 0.000 2.744 363 T HA 0.398 4.748 4.350 0.000 0.000 0.291 363 T C -0.341 174.402 174.700 0.071 0.000 0.957 363 T CA -0.376 61.761 62.100 0.062 0.000 1.002 363 T CB 1.118 70.027 68.868 0.069 0.000 0.919 363 T HN 0.118 nan 8.240 nan 0.000 0.468 364 V N 2.364 122.318 119.914 0.066 0.000 2.925 364 V HA 0.521 4.641 4.120 0.000 0.000 0.311 364 V C 0.115 176.227 176.094 0.031 0.000 1.104 364 V CA -0.964 61.379 62.300 0.071 0.000 0.954 364 V CB 2.459 34.340 31.823 0.097 0.000 1.022 364 V HN 0.879 nan 8.190 nan 0.000 0.427 365 S N 3.102 118.788 115.700 -0.023 0.000 2.564 365 S HA 0.266 4.736 4.470 0.000 0.000 0.278 365 S C 1.208 175.789 174.600 -0.031 0.000 1.333 365 S CA -0.297 57.803 58.200 -0.165 0.000 1.048 365 S CB 0.483 63.319 63.200 -0.606 0.000 0.900 365 S HN 0.729 nan 8.310 nan 0.000 0.505 366 I N 2.925 123.470 120.570 -0.042 0.000 2.454 366 I HA -0.152 4.018 4.170 0.000 0.000 0.254 366 I C 0.925 177.154 176.117 0.187 0.000 1.156 366 I CA 1.460 62.789 61.300 0.049 0.000 1.433 366 I CB -0.158 37.752 38.000 -0.149 0.000 1.082 366 I HN 0.676 nan 8.210 nan 0.000 0.432 367 D N 1.009 121.479 120.400 0.116 0.000 2.264 367 D HA -0.111 4.529 4.640 0.000 0.000 0.208 367 D C 1.194 177.658 176.300 0.274 0.000 0.966 367 D CA 0.824 54.961 54.000 0.227 0.000 0.864 367 D CB -0.241 40.731 40.800 0.287 0.000 0.933 367 D HN 0.401 nan 8.370 nan 0.000 0.499 368 N N 0.119 118.959 118.700 0.234 0.000 2.276 368 N HA 0.114 4.854 4.740 0.000 0.000 0.212 368 N C -0.089 175.654 175.510 0.388 0.000 1.127 368 N CA 0.080 53.280 53.050 0.250 0.000 0.834 368 N CB 1.130 39.723 38.487 0.177 0.000 1.014 368 N HN 0.214 nan 8.380 nan 0.000 0.491 369 L N 0.725 122.225 121.223 0.461 0.000 2.354 369 L HA 0.468 4.808 4.340 0.000 0.000 0.269 369 L C -0.148 176.928 176.870 0.344 0.000 1.005 369 L CA -0.954 54.177 54.840 0.485 0.000 0.819 369 L CB 2.063 44.411 42.059 0.482 0.000 1.311 369 L HN -0.027 nan 8.230 nan 0.000 0.423 370 K N 1.456 121.768 120.400 -0.148 0.000 2.318 370 K HA 0.658 4.978 4.320 0.000 0.000 0.249 370 K C -2.881 173.224 176.600 -0.826 0.000 0.942 370 K CA -1.972 53.898 56.287 -0.696 0.000 0.808 370 K CB 1.943 33.846 32.500 -0.995 0.000 1.189 370 K HN 0.127 nan 8.250 nan 0.000 0.428 371 P HA 0.017 nan 4.420 nan 0.000 0.276 371 P C -0.626 176.353 177.300 -0.535 0.000 1.235 371 P CA -0.166 62.453 63.100 -0.802 0.000 0.772 371 P CB 0.748 31.949 31.700 -0.831 0.000 0.871 372 T N 2.451 116.795 114.554 -0.350 0.000 2.902 372 T HA 0.079 4.430 4.350 0.000 0.000 0.301 372 T C 0.848 175.374 174.700 -0.291 0.000 1.012 372 T CA 0.444 62.374 62.100 -0.284 0.000 1.151 372 T CB -0.192 68.575 68.868 -0.169 0.000 0.946 372 T HN 0.294 nan 8.240 nan 0.000 0.542 373 S N 2.537 118.025 115.700 -0.353 0.000 2.603 373 S HA 0.146 4.616 4.470 0.000 0.000 0.268 373 S C 0.616 174.980 174.600 -0.394 0.000 1.317 373 S CA -0.597 57.286 58.200 -0.528 0.000 1.012 373 S CB 0.107 62.800 63.200 -0.846 0.000 0.926 373 S HN 0.960 nan 8.310 nan 0.000 0.539 374 H N 0.216 119.230 119.070 -0.093 0.000 2.899 374 H HA -0.161 4.395 4.556 0.000 0.000 0.282 374 H C 0.334 175.623 175.328 -0.064 0.000 1.198 374 H CA 0.925 56.930 56.048 -0.072 0.000 1.140 374 H CB -2.404 27.314 29.762 -0.075 0.000 1.317 374 H HN 0.808 nan 8.280 nan 0.000 0.375 375 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 375 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 375 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481