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 3i5a_1_A DATA FIRST_RESID 16 DATA SEQUENCE SAMVLLVDDQ AMIGEAVRRG LAGHESIDFH FCADPHQAIA QAVQIKPTVI DATA SEQUENCE LQDLVMPGLD GLTLVREYRS NPLTRDIPII VLSTKEDPLI KSAAFAAGAN DATA SEQUENCE DYLVKLPDNI ELVARIRYHS RSYMTLLQRD EAYRALRVSQ QQLLDTNLVL DATA SEQUENCE QRLMNSDGLT GLSNRRHFDE YLELEWRRAT RDQAQLSLLM IDVDYFKAYN DATA SEQUENCE DNFGHLEGDE ALRQVAKAIR NSCSRPSDLP ARYGGEEFAM VLPNTSPGGA DATA SEQUENCE RLLAEKLRQS VAGMNIPHIA PVPGSSLTVS IGVATVTPQV GQHSRQLILD DATA SEQUENCE ADKGLYLAKN NGRNQVAAG 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.621 174.600 0.035 0.000 1.055 16 S CA 0.000 58.216 58.200 0.026 0.000 1.107 16 S CB 0.000 63.218 63.200 0.030 0.000 0.593 17 A N 0.733 123.579 122.820 0.043 0.000 2.540 17 A HA 0.806 5.125 4.320 -0.001 0.000 0.297 17 A C -1.432 176.184 177.584 0.053 0.000 1.056 17 A CA -0.346 51.721 52.037 0.050 0.000 0.700 17 A CB 1.702 20.733 19.000 0.051 0.000 1.280 17 A HN 0.919 nan 8.150 nan 0.000 0.398 18 M N 2.942 122.566 119.600 0.039 0.000 2.149 18 M HA 0.502 4.982 4.480 -0.001 0.000 0.273 18 M C -1.646 174.658 176.300 0.007 0.000 0.972 18 M CA -0.578 54.739 55.300 0.029 0.000 0.984 18 M CB 1.645 34.246 32.600 0.001 0.000 1.699 18 M HN 1.323 nan 8.290 nan 0.000 0.462 19 V N 6.578 126.524 119.914 0.053 0.000 2.383 19 V HA 0.646 4.766 4.120 -0.001 0.000 0.275 19 V C -1.429 174.659 176.094 -0.011 0.000 1.036 19 V CA -0.723 61.604 62.300 0.045 0.000 0.889 19 V CB 1.288 33.201 31.823 0.150 0.000 0.985 19 V HN 0.910 nan 8.190 nan 0.000 0.459 20 L N 7.782 128.960 121.223 -0.075 0.000 2.261 20 L HA 0.528 4.868 4.340 -0.001 0.000 0.289 20 L C -0.507 176.350 176.870 -0.022 0.000 1.059 20 L CA -0.007 54.774 54.840 -0.098 0.000 0.816 20 L CB 1.075 43.035 42.059 -0.166 0.000 1.191 20 L HN 0.808 nan 8.230 nan 0.000 0.431 21 L N 6.569 127.821 121.223 0.048 0.000 2.334 21 L HA 0.649 4.989 4.340 -0.001 0.000 0.277 21 L C -0.871 176.112 176.870 0.190 0.000 1.075 21 L CA -0.028 54.941 54.840 0.215 0.000 0.804 21 L CB 1.599 43.964 42.059 0.509 0.000 1.174 21 L HN 0.380 nan 8.230 nan 0.000 0.438 22 V N 5.064 125.073 119.914 0.158 0.000 2.488 22 V HA 0.551 4.670 4.120 -0.001 0.000 0.293 22 V C -1.058 175.106 176.094 0.117 0.000 1.027 22 V CA -0.600 61.743 62.300 0.071 0.000 0.862 22 V CB 1.330 33.184 31.823 0.053 0.000 1.008 22 V HN 0.846 nan 8.190 nan 0.000 0.428 23 D N 2.989 123.481 120.400 0.155 0.000 2.769 23 D HA 0.149 4.789 4.640 -0.001 0.000 0.219 23 D C 0.302 176.706 176.300 0.173 0.000 1.245 23 D CA -0.239 53.877 54.000 0.194 0.000 0.801 23 D CB 2.684 43.658 40.800 0.291 0.000 1.598 23 D HN 0.552 nan 8.370 nan 0.000 0.485 24 D N 1.850 122.306 120.400 0.094 0.000 2.117 24 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 24 D C 0.088 176.470 176.300 0.137 0.000 0.987 24 D CA 0.974 55.013 54.000 0.065 0.000 0.829 24 D CB 0.078 40.892 40.800 0.022 0.000 0.961 24 D HN 0.455 nan 8.370 nan 0.000 0.460 25 Q N 0.450 120.341 119.800 0.152 0.000 2.294 25 Q HA 0.490 4.830 4.340 -0.001 0.000 0.257 25 Q C 0.706 176.812 176.000 0.177 0.000 0.955 25 Q CA -0.192 55.688 55.803 0.128 0.000 0.936 25 Q CB 1.709 30.483 28.738 0.061 0.000 1.188 25 Q HN 0.173 nan 8.270 nan 0.000 0.420 26 A N 3.880 126.800 122.820 0.167 0.000 2.076 26 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 26 A C 1.960 179.482 177.584 -0.103 0.000 1.160 26 A CA 1.878 53.969 52.037 0.091 0.000 0.653 26 A CB -0.586 18.480 19.000 0.110 0.000 0.801 26 A HN 0.966 nan 8.150 nan 0.000 0.455 27 M N -2.151 117.417 119.600 -0.054 0.000 2.296 27 M HA 0.033 4.513 4.480 -0.001 0.000 0.265 27 M C 1.549 177.771 176.300 -0.130 0.000 1.064 27 M CA 1.751 57.001 55.300 -0.083 0.000 1.109 27 M CB -0.440 32.135 32.600 -0.043 0.000 1.396 27 M HN 0.131 nan 8.290 nan 0.000 0.430 28 I N 1.581 122.074 120.570 -0.129 0.000 2.339 28 I HA 0.069 4.239 4.170 -0.001 0.000 0.245 28 I C 2.758 178.691 176.117 -0.306 0.000 1.096 28 I CA 1.453 62.666 61.300 -0.145 0.000 1.408 28 I CB -1.071 36.904 38.000 -0.042 0.000 1.092 28 I HN 0.443 nan 8.210 nan 0.000 0.423 29 G N 0.019 108.432 108.800 -0.644 0.000 2.485 29 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.221 29 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.221 29 G C 1.580 176.074 174.900 -0.677 0.000 1.115 29 G CA 1.330 45.673 45.100 -1.262 0.000 0.751 29 G HN 0.407 nan 8.290 nan 0.000 0.567 30 E N 0.918 120.837 120.200 -0.468 0.000 2.060 30 E HA 0.206 4.555 4.350 -0.001 0.000 0.189 30 E C 2.660 179.075 176.600 -0.309 0.000 0.974 30 E CA 1.309 57.517 56.400 -0.319 0.000 0.808 30 E CB -0.683 28.895 29.700 -0.203 0.000 0.768 30 E HN 0.208 nan 8.360 nan 0.000 0.453 31 A N 0.571 123.235 122.820 -0.259 0.000 1.883 31 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 31 A C 2.490 179.910 177.584 -0.274 0.000 1.186 31 A CA 1.935 53.844 52.037 -0.213 0.000 0.624 31 A CB -0.951 17.957 19.000 -0.153 0.000 0.822 31 A HN 0.203 nan 8.150 nan 0.000 0.444 32 V N -0.016 119.683 119.914 -0.358 0.000 2.261 32 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 32 V C 2.605 178.257 176.094 -0.737 0.000 1.047 32 V CA 2.175 64.205 62.300 -0.449 0.000 1.015 32 V CB -0.877 30.720 31.823 -0.378 0.000 0.642 32 V HN 0.638 nan 8.190 nan 0.000 0.446 33 R N -0.176 119.632 120.500 -1.154 0.000 2.140 33 R HA -0.248 4.091 4.340 -0.001 0.000 0.250 33 R C 2.554 178.579 176.300 -0.458 0.000 1.150 33 R CA 2.144 57.646 56.100 -0.995 0.000 0.966 33 R CB -0.246 29.691 30.300 -0.605 0.000 0.869 33 R HN 0.427 nan 8.270 nan 0.000 0.445 34 R N -1.156 119.135 120.500 -0.349 0.000 2.073 34 R HA -0.060 4.280 4.340 -0.001 0.000 0.229 34 R C 2.325 178.496 176.300 -0.216 0.000 1.120 34 R CA 1.249 57.212 56.100 -0.229 0.000 0.967 34 R CB -0.450 29.741 30.300 -0.182 0.000 0.862 34 R HN 0.390 nan 8.270 nan 0.000 0.436 35 G N 0.415 109.084 108.800 -0.219 0.000 2.462 35 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.220 35 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.220 35 G C 1.020 175.801 174.900 -0.199 0.000 1.121 35 G CA 0.586 45.583 45.100 -0.172 0.000 0.758 35 G HN 0.113 nan 8.290 nan 0.000 0.559 36 L N 0.350 121.454 121.223 -0.198 0.000 2.640 36 L HA 0.462 4.802 4.340 -0.001 0.000 0.230 36 L C 2.710 179.503 176.870 -0.128 0.000 1.123 36 L CA 0.486 55.261 54.840 -0.108 0.000 0.900 36 L CB 0.084 42.131 42.059 -0.021 0.000 1.146 36 L HN 0.183 nan 8.230 nan 0.000 0.484 37 A N 0.078 122.793 122.820 -0.175 0.000 1.902 37 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 37 A C 2.067 179.573 177.584 -0.130 0.000 1.181 37 A CA 1.488 53.454 52.037 -0.118 0.000 0.623 37 A CB -1.025 17.907 19.000 -0.113 0.000 0.818 37 A HN 0.371 nan 8.150 nan 0.000 0.443 38 G N -1.085 107.561 108.800 -0.257 0.000 3.295 38 G HA2 0.272 4.231 3.960 -0.001 0.000 0.231 38 G HA3 0.272 4.231 3.960 -0.001 0.000 0.231 38 G C -0.092 174.693 174.900 -0.192 0.000 1.277 38 G CA -0.052 44.906 45.100 -0.238 0.000 1.013 38 G HN 0.518 nan 8.290 nan 0.000 0.509 39 H N -0.021 119.051 119.070 0.002 0.000 3.092 39 H HA 0.227 4.783 4.556 -0.001 0.000 0.308 39 H C 0.387 175.728 175.328 0.021 0.000 1.047 39 H CA -1.014 55.041 56.048 0.012 0.000 1.466 39 H CB 1.214 30.985 29.762 0.015 0.000 1.597 39 H HN 0.186 nan 8.280 nan 0.000 0.512 40 E N 1.302 121.585 120.200 0.137 0.000 2.152 40 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 40 E C 1.660 178.306 176.600 0.078 0.000 0.983 40 E CA 1.138 57.590 56.400 0.086 0.000 0.818 40 E CB 0.302 30.038 29.700 0.060 0.000 0.758 40 E HN 0.559 nan 8.360 nan 0.000 0.467 41 S N 1.182 116.924 115.700 0.071 0.000 2.402 41 S HA -0.152 4.317 4.470 -0.001 0.000 0.233 41 S C 1.341 175.975 174.600 0.057 0.000 1.030 41 S CA 0.688 58.915 58.200 0.045 0.000 1.003 41 S CB -0.365 62.843 63.200 0.014 0.000 0.813 41 S HN 0.335 nan 8.310 nan 0.000 0.477 42 I N 1.173 121.796 120.570 0.089 0.000 2.436 42 I HA 0.487 4.656 4.170 -0.001 0.000 0.289 42 I C -1.849 174.345 176.117 0.128 0.000 1.010 42 I CA -0.818 60.542 61.300 0.101 0.000 1.098 42 I CB 1.688 39.751 38.000 0.105 0.000 1.266 42 I HN -0.131 nan 8.210 nan 0.000 0.434 43 D N 6.668 127.141 120.400 0.122 0.000 2.217 43 D HA 0.349 4.988 4.640 -0.001 0.000 0.248 43 D C -1.173 175.254 176.300 0.211 0.000 1.008 43 D CA 0.076 54.164 54.000 0.147 0.000 0.914 43 D CB 2.330 43.194 40.800 0.106 0.000 1.182 43 D HN 0.412 nan 8.370 nan 0.000 0.451 44 F N 1.227 121.218 119.950 0.068 0.000 2.538 44 F HA 0.396 4.922 4.527 -0.001 0.000 0.325 44 F C -0.850 175.031 175.800 0.136 0.000 1.066 44 F CA -0.536 57.513 58.000 0.081 0.000 0.946 44 F CB 1.552 40.578 39.000 0.043 0.000 1.199 44 F HN 0.208 nan 8.300 nan 0.000 0.473 45 H N 6.239 124.691 119.070 -1.031 0.000 3.181 45 H HA 0.220 4.776 4.556 -0.001 0.000 0.331 45 H C -1.942 172.866 175.328 -0.868 0.000 0.988 45 H CA -0.580 54.996 56.048 -0.786 0.000 1.449 45 H CB 0.989 30.555 29.762 -0.327 0.000 1.749 45 H HN 0.622 nan 8.280 nan 0.000 0.501 46 F N 5.104 124.458 119.950 -0.993 0.000 2.396 46 F HA 0.351 4.878 4.527 -0.001 0.000 0.343 46 F C -0.408 175.312 175.800 -0.134 0.000 1.104 46 F CA -0.782 56.977 58.000 -0.403 0.000 1.161 46 F CB 0.620 39.588 39.000 -0.054 0.000 1.146 46 F HN 0.527 nan 8.300 nan 0.000 0.522 47 C N 7.484 126.465 119.300 -0.532 0.000 2.814 47 C HA 0.682 5.141 4.460 -0.001 0.000 0.269 47 C C 1.005 175.570 174.990 -0.709 0.000 1.090 47 C CA -0.007 58.733 59.018 -0.464 0.000 1.492 47 C CB -1.067 26.592 27.740 -0.136 0.000 1.825 47 C HN 1.018 nan 8.230 nan 0.000 0.442 48 A N 2.410 124.660 122.820 -0.950 0.000 2.067 48 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 48 A C 0.960 178.375 177.584 -0.282 0.000 1.156 48 A CA 1.069 52.723 52.037 -0.639 0.000 0.683 48 A CB -0.174 18.546 19.000 -0.466 0.000 0.808 48 A HN 0.796 nan 8.150 nan 0.000 0.455 49 D N 0.045 120.306 120.400 -0.231 0.000 2.411 49 D HA 0.222 4.861 4.640 -0.001 0.000 0.225 49 D C -1.714 174.505 176.300 -0.135 0.000 1.156 49 D CA -2.339 51.575 54.000 -0.143 0.000 0.874 49 D CB 1.112 41.863 40.800 -0.083 0.000 1.034 49 D HN 0.113 nan 8.370 nan 0.000 0.502 50 P HA -0.120 nan 4.420 nan 0.000 0.231 50 P C 0.103 177.306 177.300 -0.162 0.000 1.158 50 P CA 0.820 63.803 63.100 -0.194 0.000 0.763 50 P CB -0.059 31.476 31.700 -0.274 0.000 0.805 51 H N -0.800 118.238 119.070 -0.053 0.000 2.550 51 H HA 0.295 4.851 4.556 -0.001 0.000 0.304 51 H C 0.964 176.267 175.328 -0.043 0.000 1.086 51 H CA -0.080 55.939 56.048 -0.048 0.000 1.089 51 H CB 0.340 30.077 29.762 -0.041 0.000 1.528 51 H HN 0.149 nan 8.280 nan 0.000 0.539 52 Q N -1.001 118.831 119.800 0.054 0.000 1.988 52 Q HA 0.217 4.557 4.340 -0.001 0.000 0.202 52 Q C 1.632 177.637 176.000 0.009 0.000 0.760 52 Q CA 0.177 55.993 55.803 0.021 0.000 0.940 52 Q CB 1.009 29.749 28.738 0.003 0.000 1.214 52 Q HN 0.406 nan 8.270 nan 0.000 0.432 53 A N 1.731 124.560 122.820 0.014 0.000 1.842 53 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 53 A C 2.011 179.655 177.584 0.100 0.000 1.206 53 A CA 2.094 54.160 52.037 0.048 0.000 0.630 53 A CB -0.898 18.133 19.000 0.053 0.000 0.839 53 A HN 0.488 nan 8.150 nan 0.000 0.447 54 I N -2.144 118.483 120.570 0.094 0.000 2.361 54 I HA -0.076 4.094 4.170 -0.001 0.000 0.251 54 I C 2.556 178.703 176.117 0.050 0.000 1.133 54 I CA 1.333 62.708 61.300 0.124 0.000 1.413 54 I CB -0.854 37.177 38.000 0.052 0.000 1.073 54 I HN 0.257 nan 8.210 nan 0.000 0.424 55 A N 1.324 124.155 122.820 0.019 0.000 1.851 55 A HA -0.280 4.039 4.320 -0.001 0.000 0.216 55 A C 2.369 179.935 177.584 -0.029 0.000 1.195 55 A CA 2.253 54.288 52.037 -0.004 0.000 0.622 55 A CB -0.923 18.074 19.000 -0.005 0.000 0.831 55 A HN 0.576 nan 8.150 nan 0.000 0.444 56 Q N -0.972 118.798 119.800 -0.048 0.000 2.167 56 Q HA -0.010 4.330 4.340 -0.001 0.000 0.202 56 Q C 2.339 178.240 176.000 -0.164 0.000 0.970 56 Q CA 1.178 56.905 55.803 -0.126 0.000 0.855 56 Q CB -0.371 28.270 28.738 -0.162 0.000 0.911 56 Q HN 0.703 nan 8.270 nan 0.000 0.438 57 A N -0.055 122.707 122.820 -0.097 0.000 1.908 57 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 57 A C 2.238 179.770 177.584 -0.088 0.000 1.181 57 A CA 1.545 53.517 52.037 -0.107 0.000 0.627 57 A CB -0.743 18.235 19.000 -0.036 0.000 0.818 57 A HN 0.248 nan 8.150 nan 0.000 0.445 58 V N -0.576 119.311 119.914 -0.046 0.000 2.427 58 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 58 V C 2.724 178.791 176.094 -0.045 0.000 1.051 58 V CA 2.290 64.571 62.300 -0.031 0.000 1.048 58 V CB -0.597 31.220 31.823 -0.011 0.000 0.666 58 V HN 0.623 nan 8.190 nan 0.000 0.456 59 Q N 0.263 120.024 119.800 -0.066 0.000 2.083 59 Q HA -0.043 4.297 4.340 -0.001 0.000 0.198 59 Q C 1.981 177.932 176.000 -0.080 0.000 0.969 59 Q CA 1.947 57.711 55.803 -0.065 0.000 0.838 59 Q CB -0.250 28.448 28.738 -0.067 0.000 0.900 59 Q HN 0.815 nan 8.270 nan 0.000 0.436 60 I N -3.375 117.114 120.570 -0.136 0.000 3.603 60 I HA 0.173 4.343 4.170 -0.001 0.000 0.297 60 I C -0.387 175.675 176.117 -0.092 0.000 1.269 60 I CA 0.107 61.325 61.300 -0.137 0.000 1.361 60 I CB -0.033 37.809 38.000 -0.264 0.000 1.063 60 I HN -0.050 nan 8.210 nan 0.000 0.448 61 K N 1.951 122.302 120.400 -0.083 0.000 3.653 61 K HA -0.112 4.208 4.320 -0.001 0.000 0.275 61 K C -2.153 174.407 176.600 -0.067 0.000 0.962 61 K CA 0.071 56.329 56.287 -0.048 0.000 0.773 61 K CB -1.363 31.139 32.500 0.003 0.000 1.463 61 K HN 0.445 nan 8.250 nan 0.000 0.450 62 P HA -0.008 nan 4.420 nan 0.000 0.272 62 P C 0.626 177.793 177.300 -0.222 0.000 1.230 62 P CA 0.105 63.110 63.100 -0.158 0.000 0.788 62 P CB 0.815 32.389 31.700 -0.210 0.000 0.949 63 T N -2.364 112.087 114.554 -0.172 0.000 3.023 63 T HA 0.303 4.652 4.350 -0.001 0.000 0.253 63 T C 0.473 175.025 174.700 -0.247 0.000 1.038 63 T CA -0.276 61.708 62.100 -0.193 0.000 0.962 63 T CB 0.037 68.929 68.868 0.040 0.000 1.018 63 T HN 0.368 nan 8.240 nan 0.000 0.521 64 V N 1.325 121.114 119.914 -0.208 0.000 2.903 64 V HA 0.614 4.733 4.120 -0.001 0.000 0.289 64 V C -2.043 173.938 176.094 -0.187 0.000 1.355 64 V CA -1.447 60.742 62.300 -0.185 0.000 0.953 64 V CB 2.015 33.799 31.823 -0.065 0.000 1.102 64 V HN 0.537 nan 8.190 nan 0.000 0.435 65 I N 6.020 126.440 120.570 -0.249 0.000 2.493 65 I HA 0.744 4.914 4.170 -0.001 0.000 0.298 65 I C -1.298 174.716 176.117 -0.172 0.000 0.998 65 I CA -0.393 60.765 61.300 -0.238 0.000 1.137 65 I CB 1.930 39.679 38.000 -0.418 0.000 1.310 65 I HN 0.562 nan 8.210 nan 0.000 0.445 66 L N 5.525 126.698 121.223 -0.083 0.000 2.296 66 L HA 0.628 4.967 4.340 -0.001 0.000 0.286 66 L C -0.546 176.317 176.870 -0.012 0.000 1.023 66 L CA -0.634 54.178 54.840 -0.046 0.000 0.812 66 L CB 1.290 43.357 42.059 0.013 0.000 1.223 66 L HN 0.652 nan 8.230 nan 0.000 0.421 67 Q N 2.174 121.958 119.800 -0.026 0.000 2.327 67 Q HA 0.265 4.605 4.340 -0.001 0.000 0.270 67 Q C -0.973 175.016 176.000 -0.018 0.000 1.022 67 Q CA -0.458 55.356 55.803 0.019 0.000 0.773 67 Q CB 1.626 30.410 28.738 0.078 0.000 1.251 67 Q HN 0.470 nan 8.270 nan 0.000 0.457 68 D N 2.727 123.129 120.400 0.004 0.000 2.382 68 D HA 0.050 4.690 4.640 -0.001 0.000 0.245 68 D C 0.268 176.553 176.300 -0.024 0.000 1.120 68 D CA 0.033 54.022 54.000 -0.018 0.000 0.890 68 D CB 1.074 41.883 40.800 0.015 0.000 1.201 68 D HN 0.607 nan 8.370 nan 0.000 0.433 69 L N 2.731 123.930 121.223 -0.041 0.000 2.375 69 L HA 0.136 4.476 4.340 -0.001 0.000 0.215 69 L C 0.286 177.154 176.870 -0.002 0.000 1.108 69 L CA 0.501 55.331 54.840 -0.016 0.000 0.830 69 L CB 0.069 42.124 42.059 -0.006 0.000 0.959 69 L HN 0.225 nan 8.230 nan 0.000 0.457 70 V N 0.206 120.118 119.914 -0.004 0.000 2.487 70 V HA 0.507 4.626 4.120 -0.001 0.000 0.298 70 V C 0.020 176.109 176.094 -0.007 0.000 1.028 70 V CA -0.394 61.906 62.300 -0.001 0.000 0.860 70 V CB 1.850 33.678 31.823 0.008 0.000 0.991 70 V HN 0.088 nan 8.190 nan 0.000 0.427 71 M N 4.173 123.762 119.600 -0.019 0.000 3.022 71 M HA 0.548 5.027 4.480 -0.001 0.000 0.289 71 M C -2.694 173.585 176.300 -0.035 0.000 1.256 71 M CA -1.748 53.535 55.300 -0.028 0.000 0.750 71 M CB 1.658 34.227 32.600 -0.052 0.000 1.788 71 M HN 0.259 nan 8.290 nan 0.000 0.428 72 P HA 0.210 nan 4.420 nan 0.000 0.268 72 P C 0.182 177.453 177.300 -0.049 0.000 1.541 72 P CA 0.232 63.306 63.100 -0.043 0.000 1.093 72 P CB -0.660 31.011 31.700 -0.048 0.000 1.551 73 G N 2.811 111.595 108.800 -0.027 0.000 2.412 73 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.297 73 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.297 73 G C -0.425 174.460 174.900 -0.024 0.000 0.965 73 G CA 0.202 45.293 45.100 -0.015 0.000 1.134 73 G HN 0.620 nan 8.290 nan 0.000 0.511 74 L N -0.329 120.864 121.223 -0.050 0.000 2.580 74 L HA 0.605 4.945 4.340 -0.001 0.000 0.266 74 L C -0.550 176.290 176.870 -0.049 0.000 0.955 74 L CA -1.355 53.450 54.840 -0.057 0.000 0.886 74 L CB 1.790 43.746 42.059 -0.172 0.000 1.263 74 L HN 0.115 nan 8.230 nan 0.000 0.406 75 D N 2.980 123.366 120.400 -0.024 0.000 2.487 75 D HA 0.216 4.855 4.640 -0.001 0.000 0.243 75 D C 1.289 177.569 176.300 -0.033 0.000 1.154 75 D CA 1.243 55.231 54.000 -0.019 0.000 0.876 75 D CB 1.893 42.689 40.800 -0.007 0.000 1.161 75 D HN 0.796 nan 8.370 nan 0.000 0.478 76 G N 3.437 112.222 108.800 -0.024 0.000 2.418 76 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 76 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 76 G C 1.683 176.570 174.900 -0.022 0.000 1.158 76 G CA 0.227 45.312 45.100 -0.024 0.000 0.771 76 G HN 0.581 nan 8.290 nan 0.000 0.545 77 L N 0.532 121.753 121.223 -0.004 0.000 2.275 77 L HA -0.048 4.291 4.340 -0.001 0.000 0.215 77 L C 3.061 179.917 176.870 -0.024 0.000 1.119 77 L CA 1.050 55.892 54.840 0.003 0.000 0.790 77 L CB -0.428 41.648 42.059 0.028 0.000 0.919 77 L HN 0.179 nan 8.230 nan 0.000 0.443 78 T N 0.000 114.532 114.554 -0.037 0.000 2.788 78 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 78 T C 1.783 176.411 174.700 -0.121 0.000 1.044 78 T CA 1.067 63.134 62.100 -0.056 0.000 1.139 78 T CB -0.056 68.788 68.868 -0.041 0.000 0.867 78 T HN 0.062 nan 8.240 nan 0.000 0.454 79 L N 0.957 122.078 121.223 -0.170 0.000 2.131 79 L HA 0.107 4.446 4.340 -0.001 0.000 0.206 79 L C 2.430 179.009 176.870 -0.485 0.000 1.087 79 L CA 1.096 55.707 54.840 -0.382 0.000 0.767 79 L CB -0.698 41.151 42.059 -0.350 0.000 0.917 79 L HN 0.107 nan 8.230 nan 0.000 0.441 80 V N -0.680 119.146 119.914 -0.145 0.000 2.594 80 V HA -0.270 3.849 4.120 -0.001 0.000 0.253 80 V C 2.591 178.683 176.094 -0.003 0.000 1.069 80 V CA 1.413 63.734 62.300 0.036 0.000 1.082 80 V CB -0.768 31.091 31.823 0.059 0.000 0.680 80 V HN 0.398 nan 8.190 nan 0.000 0.469 81 R N 0.183 120.648 120.500 -0.059 0.000 2.070 81 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 81 R C 2.426 178.694 176.300 -0.055 0.000 1.138 81 R CA 1.869 57.947 56.100 -0.037 0.000 0.936 81 R CB -0.370 29.907 30.300 -0.038 0.000 0.839 81 R HN 0.553 nan 8.270 nan 0.000 0.429 82 E N -0.258 119.858 120.200 -0.140 0.000 2.058 82 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 82 E C 1.878 178.442 176.600 -0.060 0.000 0.997 82 E CA 1.564 57.882 56.400 -0.138 0.000 0.801 82 E CB -0.177 29.392 29.700 -0.219 0.000 0.746 82 E HN 0.430 nan 8.360 nan 0.000 0.450 83 Y N 0.210 120.499 120.300 -0.019 0.000 2.069 83 Y HA -0.243 4.307 4.550 -0.001 0.000 0.278 83 Y C 2.477 178.367 175.900 -0.016 0.000 1.175 83 Y CA 0.589 58.672 58.100 -0.027 0.000 1.134 83 Y CB 0.008 38.441 38.460 -0.043 0.000 0.965 83 Y HN -0.062 nan 8.280 nan 0.000 0.498 84 R N -0.300 120.291 120.500 0.152 0.000 2.276 84 R HA -0.051 4.288 4.340 -0.001 0.000 0.203 84 R C 2.255 178.592 176.300 0.062 0.000 1.017 84 R CA 0.823 56.978 56.100 0.091 0.000 1.010 84 R CB -0.416 29.927 30.300 0.072 0.000 0.900 84 R HN 0.262 nan 8.270 nan 0.000 0.469 85 S N 1.068 116.797 115.700 0.049 0.000 2.339 85 S HA -0.052 4.418 4.470 -0.001 0.000 0.213 85 S C 0.928 175.547 174.600 0.033 0.000 1.033 85 S CA -0.074 58.143 58.200 0.028 0.000 0.950 85 S CB -0.179 63.024 63.200 0.005 0.000 0.893 85 S HN 0.245 nan 8.310 nan 0.000 0.492 86 N N 2.513 121.235 118.700 0.037 0.000 2.440 86 N HA 0.166 4.906 4.740 -0.001 0.000 0.265 86 N C -2.356 173.185 175.510 0.052 0.000 1.239 86 N CA -1.618 51.456 53.050 0.040 0.000 0.909 86 N CB 1.358 39.871 38.487 0.044 0.000 1.066 86 N HN 0.149 nan 8.380 nan 0.000 0.474 87 P HA 0.029 nan 4.420 nan 0.000 0.237 87 P C 0.972 178.302 177.300 0.051 0.000 1.178 87 P CA 0.671 63.798 63.100 0.046 0.000 0.766 87 P CB 0.257 31.979 31.700 0.036 0.000 0.876 88 L N -0.971 120.280 121.223 0.046 0.000 2.552 88 L HA 0.009 4.348 4.340 -0.001 0.000 0.227 88 L C 1.470 178.370 176.870 0.050 0.000 1.146 88 L CA 1.569 56.436 54.840 0.045 0.000 0.858 88 L CB -0.858 41.221 42.059 0.033 0.000 0.969 88 L HN 0.188 nan 8.230 nan 0.000 0.451 89 T N -6.265 108.323 114.554 0.056 0.000 3.028 89 T HA 0.048 4.397 4.350 -0.001 0.000 0.262 89 T C 1.573 176.298 174.700 0.042 0.000 0.916 89 T CA -0.294 61.824 62.100 0.030 0.000 0.873 89 T CB 0.118 69.028 68.868 0.070 0.000 1.232 89 T HN -0.069 nan 8.240 nan 0.000 0.529 90 R N 2.332 122.874 120.500 0.071 0.000 2.234 90 R HA -0.204 4.135 4.340 -0.001 0.000 0.262 90 R C 0.946 177.294 176.300 0.081 0.000 1.150 90 R CA 2.562 58.706 56.100 0.074 0.000 0.981 90 R CB -0.682 29.659 30.300 0.068 0.000 0.899 90 R HN 0.368 nan 8.270 nan 0.000 0.458 91 D N -0.717 119.759 120.400 0.127 0.000 2.369 91 D HA 0.128 4.767 4.640 -0.001 0.000 0.211 91 D C -0.004 176.432 176.300 0.227 0.000 1.077 91 D CA 0.099 54.224 54.000 0.208 0.000 0.842 91 D CB 0.187 41.143 40.800 0.259 0.000 0.947 91 D HN 0.290 nan 8.370 nan 0.000 0.509 92 I N 2.581 123.114 120.570 -0.063 0.000 2.471 92 I HA 0.124 4.294 4.170 -0.001 0.000 0.286 92 I C -2.151 173.829 176.117 -0.228 0.000 1.079 92 I CA -1.790 59.248 61.300 -0.438 0.000 1.398 92 I CB 0.658 38.340 38.000 -0.530 0.000 1.403 92 I HN -0.379 nan 8.210 nan 0.000 0.530 93 P HA 0.219 nan 4.420 nan 0.000 0.271 93 P C -0.668 176.513 177.300 -0.199 0.000 1.216 93 P CA 0.155 63.212 63.100 -0.072 0.000 0.771 93 P CB 0.487 32.240 31.700 0.089 0.000 0.864 94 I N 4.341 124.792 120.570 -0.197 0.000 2.382 94 I HA 0.339 4.509 4.170 -0.001 0.000 0.285 94 I C 0.083 176.043 176.117 -0.262 0.000 1.007 94 I CA -0.630 60.535 61.300 -0.224 0.000 1.142 94 I CB 1.074 38.986 38.000 -0.147 0.000 1.289 94 I HN 0.117 nan 8.210 nan 0.000 0.453 95 I N 7.205 127.613 120.570 -0.270 0.000 2.304 95 I HA 0.204 4.374 4.170 -0.001 0.000 0.291 95 I C 0.257 176.268 176.117 -0.176 0.000 1.018 95 I CA -0.912 60.241 61.300 -0.245 0.000 1.260 95 I CB 1.266 39.132 38.000 -0.224 0.000 1.390 95 I HN 0.299 nan 8.210 nan 0.000 0.475 96 V N 5.620 125.421 119.914 -0.187 0.000 2.498 96 V HA 0.365 4.484 4.120 -0.001 0.000 0.279 96 V C -0.299 175.622 176.094 -0.290 0.000 1.048 96 V CA -0.609 61.569 62.300 -0.203 0.000 0.967 96 V CB 1.168 32.876 31.823 -0.192 0.000 0.988 96 V HN 0.406 nan 8.190 nan 0.000 0.473 97 L N 5.154 126.242 121.223 -0.224 0.000 2.257 97 L HA 0.628 4.968 4.340 -0.001 0.000 0.290 97 L C 0.381 177.091 176.870 -0.265 0.000 1.044 97 L CA 0.731 55.442 54.840 -0.215 0.000 0.810 97 L CB 0.792 42.792 42.059 -0.097 0.000 1.193 97 L HN 1.025 nan 8.230 nan 0.000 0.425 98 S N 2.022 117.498 115.700 -0.374 0.000 2.677 98 S HA 0.757 5.226 4.470 -0.001 0.000 0.304 98 S C -0.574 173.969 174.600 -0.096 0.000 1.108 98 S CA -0.363 57.673 58.200 -0.274 0.000 0.944 98 S CB 1.646 64.571 63.200 -0.459 0.000 1.127 98 S HN 0.573 nan 8.310 nan 0.000 0.511 99 T N 1.469 116.013 114.554 -0.017 0.000 3.078 99 T HA 0.629 4.979 4.350 -0.001 0.000 0.328 99 T C 0.205 174.937 174.700 0.055 0.000 0.987 99 T CA 0.100 62.214 62.100 0.022 0.000 1.049 99 T CB 0.438 69.310 68.868 0.007 0.000 1.011 99 T HN 0.751 nan 8.240 nan 0.000 0.463 100 K N 2.751 123.204 120.400 0.088 0.000 2.446 100 K HA 0.525 4.844 4.320 -0.001 0.000 0.238 100 K C 1.169 177.891 176.600 0.203 0.000 1.193 100 K CA 0.196 56.546 56.287 0.104 0.000 0.782 100 K CB -0.107 32.437 32.500 0.072 0.000 1.506 100 K HN 0.580 nan 8.250 nan 0.000 0.417 101 E N 1.250 121.553 120.200 0.172 0.000 2.801 101 E HA 0.122 4.472 4.350 -0.001 0.000 0.212 101 E C -1.176 175.453 176.600 0.049 0.000 0.963 101 E CA 0.030 56.526 56.400 0.160 0.000 1.247 101 E CB 0.512 30.274 29.700 0.104 0.000 1.076 101 E HN 0.655 nan 8.360 nan 0.000 0.504 102 D N 0.868 121.312 120.400 0.074 0.000 2.677 102 D HA -0.176 4.463 4.640 -0.001 0.000 0.212 102 D C -1.780 174.505 176.300 -0.026 0.000 1.218 102 D CA -0.162 53.860 54.000 0.037 0.000 0.855 102 D CB 0.023 40.865 40.800 0.071 0.000 1.222 102 D HN 0.000 nan 8.370 nan 0.000 0.540 103 P HA -0.034 nan 4.420 nan 0.000 0.204 103 P C 1.385 178.655 177.300 -0.050 0.000 1.215 103 P CA 0.201 63.273 63.100 -0.047 0.000 0.908 103 P CB 0.059 31.745 31.700 -0.024 0.000 0.738 104 L N -1.068 120.145 121.223 -0.016 0.000 2.349 104 L HA -0.112 4.227 4.340 -0.001 0.000 0.220 104 L C 2.324 179.208 176.870 0.024 0.000 1.130 104 L CA 1.360 56.201 54.840 0.002 0.000 0.791 104 L CB -1.963 40.105 42.059 0.015 0.000 0.918 104 L HN 0.017 nan 8.230 nan 0.000 0.444 105 I N -1.225 119.362 120.570 0.028 0.000 2.761 105 I HA -0.157 4.013 4.170 -0.001 0.000 0.261 105 I C 2.498 178.669 176.117 0.090 0.000 1.198 105 I CA 0.683 62.045 61.300 0.103 0.000 1.482 105 I CB -0.207 37.885 38.000 0.153 0.000 1.100 105 I HN 0.215 nan 8.210 nan 0.000 0.445 106 K N 0.718 120.995 120.400 -0.205 0.000 2.098 106 K HA -0.100 4.220 4.320 -0.001 0.000 0.203 106 K C 2.420 179.060 176.600 0.067 0.000 1.051 106 K CA 1.471 57.510 56.287 -0.415 0.000 0.957 106 K CB 0.055 32.157 32.500 -0.664 0.000 0.738 106 K HN 0.310 nan 8.250 nan 0.000 0.447 107 S N 0.464 116.163 115.700 -0.001 0.000 2.383 107 S HA -0.083 4.387 4.470 -0.001 0.000 0.227 107 S C 2.160 176.847 174.600 0.144 0.000 1.026 107 S CA 1.047 59.269 58.200 0.036 0.000 0.981 107 S CB -0.117 63.067 63.200 -0.026 0.000 0.818 107 S HN 0.305 nan 8.310 nan 0.000 0.472 108 A N 2.279 125.175 122.820 0.126 0.000 1.898 108 A HA 0.349 4.669 4.320 -0.001 0.000 0.216 108 A C 2.612 180.301 177.584 0.175 0.000 1.181 108 A CA 1.744 53.859 52.037 0.130 0.000 0.620 108 A CB -1.677 17.381 19.000 0.096 0.000 0.819 108 A HN 0.987 nan 8.150 nan 0.000 0.442 109 A N -0.461 122.498 122.820 0.231 0.000 1.894 109 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 109 A C 1.939 179.563 177.584 0.067 0.000 1.237 109 A CA 2.194 54.341 52.037 0.183 0.000 0.660 109 A CB -1.055 18.137 19.000 0.320 0.000 0.835 109 A HN 0.535 nan 8.150 nan 0.000 0.461 110 F N -0.301 119.696 119.950 0.079 0.000 2.206 110 F HA 0.079 4.605 4.527 -0.001 0.000 0.298 110 F C 2.814 178.644 175.800 0.050 0.000 1.090 110 F CA 0.731 58.768 58.000 0.062 0.000 1.323 110 F CB -0.788 38.240 39.000 0.046 0.000 1.028 110 F HN 0.255 nan 8.300 nan 0.000 0.492 111 A N 0.020 122.979 122.820 0.233 0.000 1.978 111 A HA -0.043 4.276 4.320 -0.001 0.000 0.220 111 A C 2.273 179.916 177.584 0.098 0.000 1.170 111 A CA 1.725 53.842 52.037 0.134 0.000 0.636 111 A CB -1.110 17.951 19.000 0.100 0.000 0.810 111 A HN 0.297 nan 8.150 nan 0.000 0.448 112 A N -2.583 120.291 122.820 0.090 0.000 2.218 112 A HA 0.439 4.759 4.320 -0.001 0.000 0.209 112 A C 1.723 179.337 177.584 0.050 0.000 1.168 112 A CA 1.264 53.337 52.037 0.059 0.000 0.804 112 A CB -0.413 18.617 19.000 0.051 0.000 0.834 112 A HN 1.740 nan 8.150 nan 0.000 0.482 113 G N -2.002 106.827 108.800 0.049 0.000 2.255 113 G HA2 0.186 4.146 3.960 -0.001 0.000 0.196 113 G HA3 0.186 4.146 3.960 -0.001 0.000 0.196 113 G C 0.565 175.447 174.900 -0.030 0.000 0.998 113 G CA 0.063 45.184 45.100 0.034 0.000 0.656 113 G HN 1.500 nan 8.290 nan 0.000 0.490 114 A N 0.193 122.951 122.820 -0.104 0.000 2.583 114 A HA 0.467 4.786 4.320 -0.001 0.000 0.231 114 A C 0.958 178.321 177.584 -0.368 0.000 1.065 114 A CA 1.554 53.443 52.037 -0.246 0.000 0.760 114 A CB 0.028 18.828 19.000 -0.333 0.000 1.001 114 A HN 0.626 nan 8.150 nan 0.000 0.509 115 N N -0.260 118.257 118.700 -0.306 0.000 2.197 115 N HA 0.263 5.003 4.740 -0.001 0.000 0.201 115 N C -1.087 174.326 175.510 -0.161 0.000 1.148 115 N CA 0.246 53.202 53.050 -0.157 0.000 0.883 115 N CB 0.657 39.167 38.487 0.039 0.000 1.012 115 N HN 0.745 nan 8.380 nan 0.000 0.507 116 D N -1.575 118.631 120.400 -0.323 0.000 2.639 116 D HA 0.256 4.895 4.640 -0.001 0.000 0.271 116 D C -1.852 174.381 176.300 -0.111 0.000 1.254 116 D CA -0.545 53.377 54.000 -0.130 0.000 0.810 116 D CB 1.875 42.633 40.800 -0.069 0.000 1.351 116 D HN -0.034 nan 8.370 nan 0.000 0.427 117 Y N 1.417 121.695 120.300 -0.038 0.000 2.317 117 Y HA 0.440 4.989 4.550 -0.001 0.000 0.329 117 Y C -1.897 174.029 175.900 0.043 0.000 1.101 117 Y CA -0.577 57.529 58.100 0.010 0.000 1.228 117 Y CB 0.623 39.168 38.460 0.141 0.000 1.123 117 Y HN 0.201 nan 8.280 nan 0.000 0.457 118 L N 6.004 127.173 121.223 -0.090 0.000 2.330 118 L HA 0.597 4.936 4.340 -0.001 0.000 0.271 118 L C -0.692 176.128 176.870 -0.084 0.000 1.013 118 L CA -1.394 53.435 54.840 -0.019 0.000 0.816 118 L CB 2.024 44.070 42.059 -0.022 0.000 1.287 118 L HN 0.296 nan 8.230 nan 0.000 0.435 119 V N 2.444 122.360 119.914 0.004 0.000 2.385 119 V HA 0.160 4.279 4.120 -0.001 0.000 0.269 119 V C 0.298 176.383 176.094 -0.015 0.000 1.043 119 V CA -0.943 61.357 62.300 0.000 0.000 0.906 119 V CB 1.000 32.852 31.823 0.048 0.000 0.995 119 V HN 0.649 nan 8.190 nan 0.000 0.467 120 K N 6.825 127.206 120.400 -0.032 0.000 2.395 120 K HA 0.411 4.731 4.320 -0.001 0.000 0.283 120 K C -0.880 175.708 176.600 -0.020 0.000 1.068 120 K CA 0.176 56.446 56.287 -0.030 0.000 1.039 120 K CB 0.175 32.655 32.500 -0.032 0.000 0.924 120 K HN 0.466 nan 8.250 nan 0.000 0.468 121 L N 4.012 125.223 121.223 -0.019 0.000 2.434 121 L HA 0.444 4.784 4.340 -0.001 0.000 0.260 121 L C -2.055 174.809 176.870 -0.010 0.000 0.983 121 L CA -2.328 52.500 54.840 -0.020 0.000 0.820 121 L CB 2.123 44.163 42.059 -0.033 0.000 1.361 121 L HN 0.539 nan 8.230 nan 0.000 0.410 122 P HA 0.108 nan 4.420 nan 0.000 0.275 122 P C -0.983 176.316 177.300 -0.001 0.000 1.270 122 P CA -0.417 62.686 63.100 0.005 0.000 0.791 122 P CB 0.565 32.273 31.700 0.014 0.000 1.089 123 D N -0.058 120.344 120.400 0.003 0.000 2.371 123 D HA 0.012 4.652 4.640 -0.001 0.000 0.242 123 D C 1.038 177.342 176.300 0.007 0.000 1.218 123 D CA -0.070 53.930 54.000 0.000 0.000 0.945 123 D CB 0.258 41.060 40.800 0.003 0.000 1.137 123 D HN 0.192 nan 8.370 nan 0.000 0.464 124 N N 0.734 119.437 118.700 0.006 0.000 2.567 124 N HA -0.046 4.694 4.740 -0.001 0.000 0.195 124 N C 0.986 176.531 175.510 0.058 0.000 1.242 124 N CA 0.179 53.243 53.050 0.023 0.000 0.884 124 N CB 0.148 38.637 38.487 0.003 0.000 1.007 124 N HN 0.311 nan 8.380 nan 0.000 0.450 125 I N 0.280 120.875 120.570 0.042 0.000 2.681 125 I HA -0.034 4.135 4.170 -0.001 0.000 0.247 125 I C 2.233 178.372 176.117 0.037 0.000 1.091 125 I CA 0.603 61.929 61.300 0.044 0.000 1.442 125 I CB -0.345 37.673 38.000 0.030 0.000 1.219 125 I HN 0.101 nan 8.210 nan 0.000 0.451 126 E N 0.437 120.655 120.200 0.029 0.000 2.204 126 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 126 E C 2.171 178.795 176.600 0.039 0.000 0.990 126 E CA 0.991 57.409 56.400 0.029 0.000 0.821 126 E CB 0.010 29.724 29.700 0.023 0.000 0.750 126 E HN 0.241 nan 8.360 nan 0.000 0.477 127 L N 0.758 122.004 121.223 0.038 0.000 2.027 127 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 127 L C 2.505 179.411 176.870 0.061 0.000 1.074 127 L CA 1.828 56.693 54.840 0.041 0.000 0.745 127 L CB -0.701 41.373 42.059 0.026 0.000 0.898 127 L HN 0.228 nan 8.230 nan 0.000 0.433 128 V N -2.201 117.754 119.914 0.068 0.000 2.379 128 V HA -0.054 4.065 4.120 -0.001 0.000 0.245 128 V C 2.506 178.628 176.094 0.047 0.000 1.044 128 V CA 1.321 63.658 62.300 0.062 0.000 1.036 128 V CB -1.694 30.156 31.823 0.045 0.000 0.664 128 V HN 0.417 nan 8.190 nan 0.000 0.453 129 A N 1.341 124.188 122.820 0.045 0.000 1.852 129 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 129 A C 2.403 180.050 177.584 0.104 0.000 1.215 129 A CA 2.596 54.666 52.037 0.055 0.000 0.641 129 A CB -0.845 18.177 19.000 0.036 0.000 0.838 129 A HN 0.543 nan 8.150 nan 0.000 0.450 130 R N -0.589 119.974 120.500 0.105 0.000 2.113 130 R HA -0.166 4.174 4.340 -0.001 0.000 0.244 130 R C 2.121 178.590 176.300 0.283 0.000 1.142 130 R CA 1.789 57.997 56.100 0.181 0.000 0.953 130 R CB -1.003 29.380 30.300 0.138 0.000 0.860 130 R HN 0.684 nan 8.270 nan 0.000 0.438 131 I N 0.157 120.830 120.570 0.172 0.000 2.142 131 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 131 I C 2.737 178.949 176.117 0.158 0.000 1.078 131 I CA 1.225 62.615 61.300 0.151 0.000 1.343 131 I CB -0.243 37.816 38.000 0.099 0.000 1.046 131 I HN 0.061 nan 8.210 nan 0.000 0.405 132 R N 0.109 120.680 120.500 0.119 0.000 2.103 132 R HA -0.267 4.073 4.340 -0.001 0.000 0.242 132 R C 2.296 178.661 176.300 0.108 0.000 1.142 132 R CA 1.950 58.101 56.100 0.084 0.000 0.960 132 R CB -0.750 29.578 30.300 0.046 0.000 0.858 132 R HN 0.416 nan 8.270 nan 0.000 0.439 133 Y N -0.327 119.986 120.300 0.022 0.000 2.109 133 Y HA -0.235 4.315 4.550 -0.000 0.000 0.285 133 Y C 2.118 177.986 175.900 -0.053 0.000 1.131 133 Y CA 2.294 60.370 58.100 -0.041 0.000 1.121 133 Y CB -0.421 37.977 38.460 -0.103 0.000 0.987 133 Y HN 0.249 nan 8.280 nan 0.000 0.495 134 H N -1.241 117.971 119.070 0.237 0.000 2.352 134 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 134 H C 2.610 177.954 175.328 0.027 0.000 1.097 134 H CA 1.791 57.909 56.048 0.117 0.000 1.311 134 H CB -0.475 29.363 29.762 0.126 0.000 1.377 134 H HN 0.264 nan 8.280 nan 0.000 0.504 135 S N -0.184 115.609 115.700 0.155 0.000 2.351 135 S HA -0.212 4.258 4.470 -0.001 0.000 0.220 135 S C 2.225 176.869 174.600 0.072 0.000 1.035 135 S CA 1.326 59.586 58.200 0.099 0.000 1.031 135 S CB -0.150 63.094 63.200 0.074 0.000 0.928 135 S HN 0.369 nan 8.310 nan 0.000 0.433 136 R N 0.557 121.053 120.500 -0.006 0.000 2.120 136 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 136 R C 2.546 178.780 176.300 -0.110 0.000 1.123 136 R CA 1.762 57.825 56.100 -0.062 0.000 0.975 136 R CB -0.518 29.722 30.300 -0.099 0.000 0.866 136 R HN 0.567 nan 8.270 nan 0.000 0.446 137 S N -0.467 115.129 115.700 -0.174 0.000 2.345 137 S HA -0.222 4.248 4.470 -0.001 0.000 0.220 137 S C 1.982 176.554 174.600 -0.046 0.000 1.031 137 S CA 1.068 59.162 58.200 -0.175 0.000 0.996 137 S CB -0.798 62.248 63.200 -0.256 0.000 0.882 137 S HN 0.528 nan 8.310 nan 0.000 0.445 138 Y N 1.998 122.250 120.300 -0.081 0.000 2.114 138 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 138 Y C 2.512 178.375 175.900 -0.062 0.000 1.165 138 Y CA 2.202 60.270 58.100 -0.053 0.000 1.148 138 Y CB -0.487 37.955 38.460 -0.030 0.000 0.972 138 Y HN 0.185 nan 8.280 nan 0.000 0.504 139 M N -0.203 119.399 119.600 0.003 0.000 2.088 139 M HA -0.263 4.216 4.480 -0.001 0.000 0.256 139 M C 2.413 178.617 176.300 -0.161 0.000 1.071 139 M CA 2.642 57.895 55.300 -0.079 0.000 1.097 139 M CB -1.919 30.671 32.600 -0.016 0.000 1.315 139 M HN 0.541 nan 8.290 nan 0.000 0.406 140 T N -1.399 113.071 114.554 -0.139 0.000 3.035 140 T HA -0.069 4.281 4.350 -0.001 0.000 0.268 140 T C 1.721 176.309 174.700 -0.187 0.000 1.109 140 T CA 0.826 62.840 62.100 -0.144 0.000 1.119 140 T CB -0.404 68.392 68.868 -0.121 0.000 0.900 140 T HN 0.246 nan 8.240 nan 0.000 0.503 141 L N 0.845 121.931 121.223 -0.229 0.000 2.056 141 L HA 0.204 4.544 4.340 -0.001 0.000 0.207 141 L C 2.318 178.997 176.870 -0.319 0.000 1.078 141 L CA 1.482 56.162 54.840 -0.266 0.000 0.749 141 L CB -0.832 41.064 42.059 -0.271 0.000 0.901 141 L HN 0.291 nan 8.230 nan 0.000 0.433 142 L N -0.814 120.167 121.223 -0.403 0.000 2.042 142 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 142 L C 2.690 179.432 176.870 -0.213 0.000 1.076 142 L CA 1.701 56.343 54.840 -0.330 0.000 0.749 142 L CB -0.705 41.153 42.059 -0.335 0.000 0.893 142 L HN 0.453 nan 8.230 nan 0.000 0.432 143 Q N -0.628 119.060 119.800 -0.186 0.000 2.084 143 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 143 Q C 2.333 178.244 176.000 -0.148 0.000 0.978 143 Q CA 1.172 56.894 55.803 -0.134 0.000 0.844 143 Q CB -0.216 28.456 28.738 -0.108 0.000 0.898 143 Q HN 0.385 nan 8.270 nan 0.000 0.426 144 R N 0.848 121.222 120.500 -0.211 0.000 2.081 144 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 144 R C 1.392 177.436 176.300 -0.428 0.000 1.131 144 R CA 1.665 57.575 56.100 -0.317 0.000 0.960 144 R CB -0.029 30.039 30.300 -0.388 0.000 0.856 144 R HN 0.261 nan 8.270 nan 0.000 0.436 145 D N 0.416 120.615 120.400 -0.337 0.000 2.097 145 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 145 D C 1.761 178.013 176.300 -0.080 0.000 0.989 145 D CA 1.085 54.947 54.000 -0.229 0.000 0.827 145 D CB -0.183 40.517 40.800 -0.167 0.000 0.966 145 D HN 0.356 nan 8.370 nan 0.000 0.456 146 E N 0.353 120.504 120.200 -0.081 0.000 2.070 146 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 146 E C 2.028 178.636 176.600 0.013 0.000 1.004 146 E CA 1.126 57.507 56.400 -0.031 0.000 0.805 146 E CB -0.024 29.650 29.700 -0.043 0.000 0.744 146 E HN 0.180 nan 8.360 nan 0.000 0.451 147 A N 0.384 123.210 122.820 0.011 0.000 1.902 147 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 147 A C 1.918 179.619 177.584 0.196 0.000 1.181 147 A CA 1.219 53.302 52.037 0.078 0.000 0.623 147 A CB -0.980 18.060 19.000 0.067 0.000 0.818 147 A HN 0.391 nan 8.150 nan 0.000 0.443 148 Y N -0.469 119.817 120.300 -0.024 0.000 2.114 148 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 148 Y C 2.941 178.832 175.900 -0.016 0.000 1.165 148 Y CA 1.450 59.539 58.100 -0.019 0.000 1.148 148 Y CB -0.169 38.279 38.460 -0.020 0.000 0.972 148 Y HN 0.278 nan 8.280 nan 0.000 0.504 149 R N -0.063 120.527 120.500 0.151 0.000 2.088 149 R HA -0.214 4.126 4.340 -0.001 0.000 0.232 149 R C 2.593 178.920 176.300 0.045 0.000 1.136 149 R CA 1.313 57.456 56.100 0.071 0.000 0.926 149 R CB -0.750 29.578 30.300 0.047 0.000 0.837 149 R HN 0.305 nan 8.270 nan 0.000 0.429 150 A N 1.143 123.990 122.820 0.044 0.000 1.940 150 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 150 A C 2.067 179.664 177.584 0.022 0.000 1.176 150 A CA 1.246 53.300 52.037 0.027 0.000 0.631 150 A CB -0.519 18.495 19.000 0.024 0.000 0.814 150 A HN 0.252 nan 8.150 nan 0.000 0.446 151 L N -0.217 121.025 121.223 0.030 0.000 2.056 151 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 151 L C 2.376 179.238 176.870 -0.014 0.000 1.078 151 L CA 2.205 57.050 54.840 0.007 0.000 0.749 151 L CB -0.773 41.289 42.059 0.005 0.000 0.901 151 L HN 0.467 nan 8.230 nan 0.000 0.433 152 R N -1.139 119.352 120.500 -0.015 0.000 2.096 152 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 152 R C 2.044 178.336 176.300 -0.013 0.000 1.127 152 R CA 1.672 57.757 56.100 -0.025 0.000 0.968 152 R CB -0.182 30.106 30.300 -0.019 0.000 0.861 152 R HN 0.344 nan 8.270 nan 0.000 0.440 153 V N -0.068 119.844 119.914 -0.003 0.000 2.223 153 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 153 V C 2.259 178.350 176.094 -0.004 0.000 1.045 153 V CA 2.128 64.428 62.300 -0.001 0.000 1.000 153 V CB -0.607 31.219 31.823 0.004 0.000 0.635 153 V HN 0.358 nan 8.190 nan 0.000 0.445 154 S N -0.861 114.838 115.700 -0.002 0.000 2.372 154 S HA -0.294 4.175 4.470 -0.001 0.000 0.227 154 S C 2.026 176.621 174.600 -0.008 0.000 1.044 154 S CA 1.674 59.872 58.200 -0.004 0.000 1.050 154 S CB -0.392 62.807 63.200 -0.002 0.000 0.901 154 S HN 0.558 nan 8.310 nan 0.000 0.447 155 Q N 0.079 119.872 119.800 -0.013 0.000 2.170 155 Q HA -0.074 4.266 4.340 -0.001 0.000 0.203 155 Q C 1.907 177.898 176.000 -0.015 0.000 0.976 155 Q CA 1.133 56.926 55.803 -0.017 0.000 0.858 155 Q CB -0.281 28.440 28.738 -0.028 0.000 0.907 155 Q HN 0.422 nan 8.270 nan 0.000 0.433 156 Q N -0.316 119.476 119.800 -0.013 0.000 2.403 156 Q HA -0.040 4.300 4.340 -0.001 0.000 0.203 156 Q C 1.480 177.475 176.000 -0.008 0.000 0.932 156 Q CA 0.500 56.297 55.803 -0.011 0.000 0.945 156 Q CB 0.343 29.074 28.738 -0.010 0.000 1.045 156 Q HN 0.218 nan 8.270 nan 0.000 0.511 157 Q N -0.733 119.064 119.800 -0.006 0.000 2.165 157 Q HA 0.029 4.368 4.340 -0.001 0.000 0.197 157 Q C 1.336 177.333 176.000 -0.005 0.000 0.952 157 Q CA 0.808 56.608 55.803 -0.005 0.000 0.848 157 Q CB -0.071 28.665 28.738 -0.003 0.000 0.931 157 Q HN 0.351 nan 8.270 nan 0.000 0.470 158 L N 0.400 121.619 121.223 -0.006 0.000 2.201 158 L HA -0.054 4.286 4.340 -0.001 0.000 0.212 158 L C 2.013 178.879 176.870 -0.007 0.000 1.105 158 L CA 1.005 55.842 54.840 -0.006 0.000 0.775 158 L CB -0.554 41.501 42.059 -0.006 0.000 0.913 158 L HN 0.394 nan 8.230 nan 0.000 0.440 159 L N -0.647 120.571 121.223 -0.008 0.000 1.951 159 L HA -0.330 4.010 4.340 -0.001 0.000 0.222 159 L C 2.057 178.923 176.870 -0.007 0.000 1.078 159 L CA 2.561 57.395 54.840 -0.009 0.000 0.778 159 L CB -0.369 41.684 42.059 -0.009 0.000 0.893 159 L HN 0.304 nan 8.230 nan 0.000 0.436 160 D N -1.235 119.161 120.400 -0.006 0.000 2.183 160 D HA -0.141 4.499 4.640 -0.001 0.000 0.203 160 D C 2.005 178.302 176.300 -0.006 0.000 0.969 160 D CA 1.306 55.302 54.000 -0.006 0.000 0.842 160 D CB 0.244 41.041 40.800 -0.005 0.000 0.957 160 D HN 0.328 nan 8.370 nan 0.000 0.484 161 T N -0.277 114.274 114.554 -0.005 0.000 2.737 161 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 161 T C 1.532 176.228 174.700 -0.006 0.000 1.040 161 T CA 1.454 63.551 62.100 -0.005 0.000 1.142 161 T CB -0.430 68.436 68.868 -0.004 0.000 0.861 161 T HN 0.330 nan 8.240 nan 0.000 0.456 162 N N 0.501 119.197 118.700 -0.006 0.000 2.216 162 N HA 0.090 4.830 4.740 -0.001 0.000 0.183 162 N C 1.840 177.344 175.510 -0.009 0.000 1.017 162 N CA 0.551 53.596 53.050 -0.007 0.000 0.861 162 N CB -0.170 38.314 38.487 -0.006 0.000 0.986 162 N HN 0.242 nan 8.380 nan 0.000 0.428 163 L N 0.775 121.993 121.223 -0.009 0.000 1.970 163 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 163 L C 2.341 179.204 176.870 -0.012 0.000 1.071 163 L CA 1.260 56.093 54.840 -0.011 0.000 0.751 163 L CB -0.826 41.228 42.059 -0.009 0.000 0.889 163 L HN 0.070 nan 8.230 nan 0.000 0.432 164 V N 0.530 120.438 119.914 -0.010 0.000 2.215 164 V HA -0.349 3.771 4.120 -0.001 0.000 0.249 164 V C 2.471 178.557 176.094 -0.012 0.000 1.054 164 V CA 2.104 64.398 62.300 -0.010 0.000 1.012 164 V CB -0.425 31.394 31.823 -0.007 0.000 0.639 164 V HN 0.361 nan 8.190 nan 0.000 0.448 165 L N -0.585 120.631 121.223 -0.011 0.000 2.261 165 L HA -0.206 4.134 4.340 -0.001 0.000 0.216 165 L C 2.569 179.427 176.870 -0.021 0.000 1.114 165 L CA 1.291 56.123 54.840 -0.012 0.000 0.777 165 L CB -0.681 41.374 42.059 -0.007 0.000 0.910 165 L HN 0.483 nan 8.230 nan 0.000 0.440 166 Q N 0.451 120.236 119.800 -0.025 0.000 2.036 166 Q HA -0.061 4.279 4.340 -0.001 0.000 0.195 166 Q C 2.203 178.172 176.000 -0.052 0.000 0.971 166 Q CA 0.978 56.756 55.803 -0.040 0.000 0.826 166 Q CB 0.005 28.723 28.738 -0.033 0.000 0.896 166 Q HN 0.443 nan 8.270 nan 0.000 0.449 167 R N 0.393 120.871 120.500 -0.037 0.000 2.355 167 R HA -0.101 4.239 4.340 -0.001 0.000 0.219 167 R C 1.930 178.211 176.300 -0.031 0.000 1.107 167 R CA 0.760 56.840 56.100 -0.033 0.000 1.021 167 R CB -0.055 30.233 30.300 -0.020 0.000 0.852 167 R HN 0.199 nan 8.270 nan 0.000 0.475 168 L N -2.299 118.905 121.223 -0.032 0.000 2.806 168 L HA 0.186 4.526 4.340 -0.001 0.000 0.242 168 L C 1.616 178.472 176.870 -0.024 0.000 1.068 168 L CA 0.064 54.891 54.840 -0.022 0.000 0.923 168 L CB 0.185 42.236 42.059 -0.014 0.000 1.364 168 L HN -0.021 nan 8.230 nan 0.000 0.511 169 M N 0.578 120.159 119.600 -0.032 0.000 2.200 169 M HA 0.005 4.484 4.480 -0.001 0.000 0.265 169 M C 1.317 177.595 176.300 -0.037 0.000 1.066 169 M CA 1.887 57.173 55.300 -0.024 0.000 1.127 169 M CB -0.615 31.973 32.600 -0.020 0.000 1.379 169 M HN 0.305 nan 8.290 nan 0.000 0.420 170 N N -1.888 116.751 118.700 -0.101 0.000 2.197 170 N HA 0.149 4.888 4.740 -0.001 0.000 0.201 170 N C -0.604 174.816 175.510 -0.150 0.000 1.148 170 N CA -0.240 52.679 53.050 -0.217 0.000 0.883 170 N CB 0.747 38.914 38.487 -0.534 0.000 1.012 170 N HN 0.008 nan 8.380 nan 0.000 0.507 171 S N 0.629 116.283 115.700 -0.076 0.000 2.473 171 S HA 0.089 4.558 4.470 -0.001 0.000 0.307 171 S C -1.074 173.523 174.600 -0.006 0.000 1.094 171 S CA -0.816 57.363 58.200 -0.035 0.000 1.070 171 S CB 1.666 64.844 63.200 -0.037 0.000 1.019 171 S HN 0.161 nan 8.310 nan 0.000 0.480 172 D N 2.702 123.109 120.400 0.012 0.000 2.343 172 D HA 0.098 4.737 4.640 -0.001 0.000 0.255 172 D C 1.266 177.574 176.300 0.014 0.000 1.187 172 D CA -0.196 53.811 54.000 0.012 0.000 0.875 172 D CB 1.306 42.116 40.800 0.017 0.000 1.136 172 D HN 0.633 nan 8.370 nan 0.000 0.469 173 G N 3.897 112.702 108.800 0.009 0.000 2.440 173 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 173 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 173 G C 1.359 176.272 174.900 0.021 0.000 1.154 173 G CA 0.512 45.620 45.100 0.012 0.000 0.767 173 G HN 0.535 nan 8.290 nan 0.000 0.552 174 L N 1.278 122.517 121.223 0.027 0.000 2.027 174 L HA 0.027 4.366 4.340 -0.001 0.000 0.206 174 L C 2.963 179.862 176.870 0.049 0.000 1.074 174 L CA 2.952 57.815 54.840 0.039 0.000 0.745 174 L CB -0.669 41.416 42.059 0.045 0.000 0.898 174 L HN 0.379 nan 8.230 nan 0.000 0.433 175 T N -5.242 109.350 114.554 0.063 0.000 3.023 175 T HA 0.343 4.692 4.350 -0.001 0.000 0.249 175 T C 1.588 176.318 174.700 0.051 0.000 1.050 175 T CA 0.580 62.727 62.100 0.078 0.000 1.088 175 T CB 0.254 69.225 68.868 0.170 0.000 0.946 175 T HN 0.582 nan 8.240 nan 0.000 0.480 176 G N 1.593 110.419 108.800 0.043 0.000 2.225 176 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.254 176 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.254 176 G C 0.129 175.049 174.900 0.032 0.000 0.988 176 G CA 0.234 45.349 45.100 0.026 0.000 0.625 176 G HN 0.657 nan 8.290 nan 0.000 0.527 177 L N 1.349 122.608 121.223 0.060 0.000 2.472 177 L HA 0.316 4.656 4.340 -0.001 0.000 0.273 177 L C 1.541 178.456 176.870 0.075 0.000 1.254 177 L CA 0.133 55.019 54.840 0.076 0.000 0.823 177 L CB 0.001 42.142 42.059 0.136 0.000 1.096 177 L HN 0.236 nan 8.230 nan 0.000 0.521 178 S N 0.451 116.213 115.700 0.104 0.000 2.572 178 S HA 0.027 4.497 4.470 -0.001 0.000 0.267 178 S C 0.054 174.733 174.600 0.132 0.000 1.361 178 S CA -0.633 57.656 58.200 0.148 0.000 1.009 178 S CB 0.208 63.591 63.200 0.305 0.000 0.888 178 S HN 0.763 nan 8.310 nan 0.000 0.553 179 N N 0.417 119.198 118.700 0.135 0.000 2.538 179 N HA 0.279 5.018 4.740 -0.001 0.000 0.292 179 N C 0.917 176.505 175.510 0.130 0.000 1.262 179 N CA -0.779 52.324 53.050 0.087 0.000 0.976 179 N CB 0.421 38.936 38.487 0.046 0.000 1.161 179 N HN 0.371 nan 8.380 nan 0.000 0.598 180 R N 0.507 121.030 120.500 0.040 0.000 2.062 180 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 180 R C 2.514 178.895 176.300 0.136 0.000 1.136 180 R CA 2.163 58.276 56.100 0.021 0.000 0.948 180 R CB -0.806 29.406 30.300 -0.147 0.000 0.845 180 R HN 0.832 nan 8.270 nan 0.000 0.430 181 R N -1.370 119.190 120.500 0.100 0.000 2.120 181 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 181 R C 2.084 178.492 176.300 0.180 0.000 1.123 181 R CA 1.961 58.128 56.100 0.112 0.000 0.975 181 R CB -0.909 29.436 30.300 0.075 0.000 0.866 181 R HN 0.395 nan 8.270 nan 0.000 0.446 182 H N -0.113 119.023 119.070 0.110 0.000 2.326 182 H HA -0.102 4.457 4.556 0.004 0.000 0.301 182 H C 1.491 176.935 175.328 0.194 0.000 1.081 182 H CA 1.857 57.982 56.048 0.128 0.000 1.334 182 H CB -0.370 29.450 29.762 0.097 0.000 1.385 182 H HN 0.279 nan 8.280 nan 0.000 0.504 183 F N 1.308 121.294 119.950 0.060 0.000 2.043 183 F HA -0.255 4.270 4.527 -0.004 0.000 0.297 183 F C 2.136 177.980 175.800 0.074 0.000 1.121 183 F CA 2.192 60.225 58.000 0.055 0.000 1.199 183 F CB -0.495 38.579 39.000 0.122 0.000 0.968 183 F HN 0.171 nan 8.300 nan 0.000 0.478 184 D N 0.166 120.695 120.400 0.214 0.000 2.116 184 D HA -0.255 4.385 4.640 -0.001 0.000 0.193 184 D C 2.240 178.511 176.300 -0.048 0.000 0.998 184 D CA 1.814 55.863 54.000 0.082 0.000 0.836 184 D CB -0.560 40.312 40.800 0.120 0.000 0.951 184 D HN 0.644 nan 8.370 nan 0.000 0.449 185 E N -0.666 119.525 120.200 -0.015 0.000 2.072 185 E HA -0.202 4.147 4.350 -0.001 0.000 0.190 185 E C 2.222 178.765 176.600 -0.095 0.000 0.982 185 E CA 0.491 56.870 56.400 -0.035 0.000 0.803 185 E CB -0.379 29.337 29.700 0.028 0.000 0.755 185 E HN 0.377 nan 8.360 nan 0.000 0.453 186 Y N 1.160 121.286 120.300 -0.289 0.000 2.145 186 Y HA -0.199 4.350 4.550 -0.003 0.000 0.286 186 Y C 2.280 178.017 175.900 -0.271 0.000 1.145 186 Y CA 1.729 59.632 58.100 -0.329 0.000 1.148 186 Y CB -0.222 37.930 38.460 -0.513 0.000 0.981 186 Y HN 0.201 nan 8.280 nan 0.000 0.507 187 L N 0.576 121.653 121.223 -0.244 0.000 2.131 187 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 187 L C 2.122 178.883 176.870 -0.182 0.000 1.092 187 L CA 2.106 56.775 54.840 -0.285 0.000 0.759 187 L CB -0.791 40.947 42.059 -0.536 0.000 0.903 187 L HN 0.211 nan 8.230 nan 0.000 0.435 188 E N -0.250 119.842 120.200 -0.179 0.000 2.110 188 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 188 E C 2.163 178.716 176.600 -0.079 0.000 0.988 188 E CA 1.448 57.773 56.400 -0.126 0.000 0.804 188 E CB -0.442 29.180 29.700 -0.130 0.000 0.745 188 E HN 0.565 nan 8.360 nan 0.000 0.458 189 L N 0.330 121.452 121.223 -0.169 0.000 2.027 189 L HA -0.152 4.187 4.340 -0.001 0.000 0.206 189 L C 2.087 178.844 176.870 -0.189 0.000 1.074 189 L CA 1.445 56.173 54.840 -0.188 0.000 0.745 189 L CB -0.233 41.657 42.059 -0.283 0.000 0.898 189 L HN 0.164 nan 8.230 nan 0.000 0.433 190 E N -0.567 119.462 120.200 -0.284 0.000 2.204 190 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 190 E C 1.701 178.271 176.600 -0.051 0.000 0.989 190 E CA 0.841 57.111 56.400 -0.217 0.000 0.824 190 E CB -0.288 29.255 29.700 -0.262 0.000 0.756 190 E HN 0.609 nan 8.360 nan 0.000 0.477 191 W N 1.957 123.150 121.300 -0.179 0.000 2.354 191 W HA -0.210 4.449 4.660 -0.001 0.000 0.315 191 W C 1.854 178.305 176.519 -0.114 0.000 1.206 191 W CA 1.375 58.643 57.345 -0.129 0.000 1.290 191 W CB -0.141 29.238 29.460 -0.135 0.000 1.152 191 W HN 0.039 nan 8.180 nan 0.000 0.489 192 R N -0.064 120.465 120.500 0.048 0.000 2.073 192 R HA -0.193 4.146 4.340 -0.001 0.000 0.234 192 R C 2.403 178.636 176.300 -0.112 0.000 1.134 192 R CA 1.719 57.792 56.100 -0.045 0.000 0.952 192 R CB -0.838 29.457 30.300 -0.008 0.000 0.850 192 R HN 0.186 nan 8.270 nan 0.000 0.433 193 R N 0.811 121.246 120.500 -0.108 0.000 2.091 193 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 193 R C 2.218 178.436 176.300 -0.136 0.000 1.136 193 R CA 1.665 57.699 56.100 -0.111 0.000 0.959 193 R CB -0.262 29.972 30.300 -0.110 0.000 0.856 193 R HN 0.237 nan 8.270 nan 0.000 0.437 194 A N -0.283 122.431 122.820 -0.176 0.000 1.902 194 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 194 A C 2.268 179.697 177.584 -0.259 0.000 1.181 194 A CA 2.136 54.044 52.037 -0.215 0.000 0.623 194 A CB -1.164 17.679 19.000 -0.263 0.000 0.818 194 A HN 0.572 nan 8.150 nan 0.000 0.443 195 T N -1.466 112.885 114.554 -0.338 0.000 2.867 195 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 195 T C 2.041 176.635 174.700 -0.176 0.000 1.057 195 T CA 1.608 63.527 62.100 -0.302 0.000 1.136 195 T CB -0.332 68.318 68.868 -0.364 0.000 0.874 195 T HN 0.522 nan 8.240 nan 0.000 0.466 196 R N 0.199 120.614 120.500 -0.141 0.000 2.096 196 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 196 R C 1.131 177.378 176.300 -0.089 0.000 1.127 196 R CA 1.884 57.926 56.100 -0.097 0.000 0.968 196 R CB -0.125 30.130 30.300 -0.076 0.000 0.861 196 R HN 0.396 nan 8.270 nan 0.000 0.440 197 D N 0.480 120.820 120.400 -0.098 0.000 2.339 197 D HA -0.020 4.619 4.640 -0.001 0.000 0.217 197 D C -0.080 176.169 176.300 -0.085 0.000 1.050 197 D CA 0.182 54.134 54.000 -0.080 0.000 0.856 197 D CB 0.289 41.045 40.800 -0.074 0.000 0.922 197 D HN 0.042 nan 8.370 nan 0.000 0.518 198 Q N -0.263 119.473 119.800 -0.108 0.000 2.417 198 Q HA -0.196 4.143 4.340 -0.001 0.000 0.350 198 Q C -0.257 175.685 176.000 -0.097 0.000 1.364 198 Q CA 0.634 56.371 55.803 -0.110 0.000 1.024 198 Q CB -1.924 26.765 28.738 -0.083 0.000 1.235 198 Q HN 0.400 nan 8.270 nan 0.000 0.388 199 A N 0.636 123.388 122.820 -0.112 0.000 2.294 199 A HA 0.557 4.877 4.320 -0.001 0.000 0.330 199 A C 0.104 177.632 177.584 -0.093 0.000 1.133 199 A CA -0.535 51.449 52.037 -0.087 0.000 0.836 199 A CB 0.879 19.832 19.000 -0.079 0.000 1.190 199 A HN 0.325 nan 8.150 nan 0.000 0.492 200 Q N 0.267 120.031 119.800 -0.061 0.000 2.337 200 Q HA 0.357 4.696 4.340 -0.001 0.000 0.255 200 Q C -1.236 174.744 176.000 -0.033 0.000 0.997 200 Q CA -0.276 55.499 55.803 -0.047 0.000 0.925 200 Q CB 1.018 29.741 28.738 -0.025 0.000 1.212 200 Q HN 0.515 nan 8.270 nan 0.000 0.436 201 L N 2.711 123.912 121.223 -0.037 0.000 2.257 201 L HA 0.376 4.715 4.340 -0.001 0.000 0.290 201 L C -0.760 176.139 176.870 0.048 0.000 1.044 201 L CA 0.348 55.190 54.840 0.004 0.000 0.810 201 L CB 1.454 43.510 42.059 -0.005 0.000 1.193 201 L HN 0.425 nan 8.230 nan 0.000 0.425 202 S N 4.834 120.569 115.700 0.058 0.000 2.621 202 S HA 0.830 5.300 4.470 -0.001 0.000 0.302 202 S C -1.193 173.462 174.600 0.092 0.000 1.093 202 S CA -0.546 57.694 58.200 0.067 0.000 1.017 202 S CB 1.879 65.107 63.200 0.048 0.000 1.077 202 S HN 0.562 nan 8.310 nan 0.000 0.517 203 L N 2.361 123.640 121.223 0.093 0.000 2.464 203 L HA 0.653 4.992 4.340 -0.001 0.000 0.266 203 L C -2.115 174.800 176.870 0.074 0.000 0.965 203 L CA -0.555 54.353 54.840 0.113 0.000 0.833 203 L CB 1.430 43.575 42.059 0.143 0.000 1.296 203 L HN 0.471 nan 8.230 nan 0.000 0.405 204 L N 5.024 126.289 121.223 0.070 0.000 2.296 204 L HA 0.654 4.993 4.340 -0.001 0.000 0.286 204 L C -0.371 176.490 176.870 -0.015 0.000 1.023 204 L CA -0.153 54.702 54.840 0.026 0.000 0.812 204 L CB 1.498 43.571 42.059 0.023 0.000 1.223 204 L HN 0.719 nan 8.230 nan 0.000 0.421 205 M N 5.181 124.750 119.600 -0.052 0.000 2.114 205 M HA 0.582 5.062 4.480 -0.001 0.000 0.332 205 M C -1.176 175.082 176.300 -0.071 0.000 1.014 205 M CA -0.058 55.168 55.300 -0.123 0.000 0.956 205 M CB 0.866 33.372 32.600 -0.157 0.000 1.551 205 M HN 0.331 nan 8.290 nan 0.000 0.427 206 I N 3.062 123.606 120.570 -0.044 0.000 2.465 206 I HA 0.512 4.682 4.170 -0.001 0.000 0.291 206 I C -0.978 175.163 176.117 0.040 0.000 1.014 206 I CA -0.624 60.681 61.300 0.010 0.000 1.093 206 I CB 2.126 40.152 38.000 0.043 0.000 1.267 206 I HN 0.549 nan 8.210 nan 0.000 0.431 207 D N 4.133 124.538 120.400 0.009 0.000 2.819 207 D HA 0.490 5.129 4.640 -0.001 0.000 0.232 207 D C -1.206 175.082 176.300 -0.020 0.000 1.160 207 D CA -0.372 53.624 54.000 -0.007 0.000 0.858 207 D CB 2.361 43.141 40.800 -0.033 0.000 1.610 207 D HN 0.149 nan 8.370 nan 0.000 0.481 208 V N 3.351 123.242 119.914 -0.039 0.000 2.488 208 V HA 0.213 4.333 4.120 -0.001 0.000 0.277 208 V C -0.040 176.064 176.094 0.017 0.000 1.046 208 V CA -0.480 61.803 62.300 -0.029 0.000 0.986 208 V CB 1.118 32.881 31.823 -0.100 0.000 0.989 208 V HN 0.554 nan 8.190 nan 0.000 0.475 209 D N 4.046 124.436 120.400 -0.016 0.000 2.389 209 D HA 0.220 4.860 4.640 -0.001 0.000 0.247 209 D C 0.176 176.487 176.300 0.019 0.000 1.128 209 D CA 0.179 54.072 54.000 -0.179 0.000 0.884 209 D CB 0.332 40.943 40.800 -0.315 0.000 1.194 209 D HN 0.649 nan 8.370 nan 0.000 0.441 210 Y N -0.091 120.315 120.300 0.177 0.000 3.125 210 Y HA -0.301 4.249 4.550 -0.001 0.000 0.200 210 Y C 0.914 177.076 175.900 0.437 0.000 1.373 210 Y CA -0.430 57.797 58.100 0.213 0.000 1.180 210 Y CB -1.941 36.539 38.460 0.034 0.000 1.381 210 Y HN 0.402 nan 8.280 nan 0.000 0.501 211 F N 0.901 121.020 119.950 0.282 0.000 2.270 211 F HA -0.015 4.512 4.527 -0.001 0.000 0.295 211 F C 2.253 178.193 175.800 0.233 0.000 1.087 211 F CA 1.815 59.956 58.000 0.235 0.000 1.365 211 F CB -0.104 38.954 39.000 0.097 0.000 1.056 211 F HN 0.167 nan 8.300 nan 0.000 0.506 212 K N 0.417 120.899 120.400 0.136 0.000 2.063 212 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 212 K C 2.166 178.774 176.600 0.014 0.000 1.048 212 K CA 1.358 57.649 56.287 0.008 0.000 0.928 212 K CB -0.388 32.160 32.500 0.080 0.000 0.713 212 K HN 0.293 nan 8.250 nan 0.000 0.442 213 A N 0.151 123.071 122.820 0.166 0.000 1.933 213 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 213 A C 2.032 179.791 177.584 0.291 0.000 1.175 213 A CA 1.337 53.503 52.037 0.215 0.000 0.628 213 A CB -0.792 18.360 19.000 0.255 0.000 0.814 213 A HN 0.584 nan 8.150 nan 0.000 0.444 214 Y N 0.679 121.076 120.300 0.161 0.000 2.163 214 Y HA -0.207 4.343 4.550 -0.001 0.000 0.288 214 Y C 2.327 178.159 175.900 -0.113 0.000 1.136 214 Y CA 2.060 60.079 58.100 -0.135 0.000 1.147 214 Y CB -0.262 37.901 38.460 -0.495 0.000 0.987 214 Y HN 0.386 nan 8.280 nan 0.000 0.509 215 N N 0.347 118.920 118.700 -0.213 0.000 2.205 215 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 215 N C 1.133 176.491 175.510 -0.254 0.000 1.015 215 N CA 1.796 54.643 53.050 -0.340 0.000 0.862 215 N CB -0.299 37.837 38.487 -0.585 0.000 0.986 215 N HN 0.372 nan 8.380 nan 0.000 0.429 216 D N -1.275 119.023 120.400 -0.170 0.000 2.213 216 D HA -0.033 4.606 4.640 -0.001 0.000 0.205 216 D C 1.173 177.400 176.300 -0.121 0.000 0.961 216 D CA 0.784 54.712 54.000 -0.120 0.000 0.853 216 D CB -0.227 40.530 40.800 -0.071 0.000 0.967 216 D HN 0.673 nan 8.370 nan 0.000 0.496 217 N N -1.535 117.045 118.700 -0.201 0.000 2.250 217 N HA 0.049 4.789 4.740 -0.001 0.000 0.190 217 N C 0.871 176.064 175.510 -0.530 0.000 1.116 217 N CA 0.111 52.951 53.050 -0.349 0.000 0.881 217 N CB -0.110 38.123 38.487 -0.423 0.000 1.006 217 N HN -0.021 nan 8.380 nan 0.000 0.491 218 F N 0.612 120.386 119.950 -0.295 0.000 2.622 218 F HA 0.467 4.993 4.527 -0.001 0.000 0.288 218 F C 1.247 176.962 175.800 -0.141 0.000 1.120 218 F CA 0.704 58.522 58.000 -0.304 0.000 1.423 218 F CB 0.478 39.091 39.000 -0.644 0.000 1.127 218 F HN 0.174 nan 8.300 nan 0.000 0.588 219 G N -0.460 108.383 108.800 0.071 0.000 2.674 219 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.686 219 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.686 219 G C -0.355 174.659 174.900 0.189 0.000 1.195 219 G CA -0.674 44.526 45.100 0.166 0.000 0.776 219 G HN 0.208 nan 8.290 nan 0.000 0.654 220 H N 0.983 120.077 119.070 0.040 0.000 2.421 220 H HA -0.006 4.549 4.556 -0.002 0.000 0.298 220 H C 2.745 178.128 175.328 0.092 0.000 1.087 220 H CA 2.063 58.145 56.048 0.058 0.000 1.330 220 H CB -0.131 29.659 29.762 0.046 0.000 1.388 220 H HN 0.408 nan 8.280 nan 0.000 0.526 221 L N 0.102 121.453 121.223 0.214 0.000 2.044 221 L HA -0.064 4.275 4.340 -0.001 0.000 0.205 221 L C 2.419 179.382 176.870 0.156 0.000 1.075 221 L CA 1.471 56.402 54.840 0.152 0.000 0.747 221 L CB -0.788 41.336 42.059 0.107 0.000 0.903 221 L HN 0.115 nan 8.230 nan 0.000 0.435 222 E N 0.550 120.849 120.200 0.166 0.000 2.160 222 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 222 E C 2.259 179.036 176.600 0.295 0.000 0.991 222 E CA 1.377 57.891 56.400 0.189 0.000 0.810 222 E CB -0.612 29.192 29.700 0.173 0.000 0.742 222 E HN 0.369 nan 8.360 nan 0.000 0.466 223 G N 0.059 109.040 108.800 0.302 0.000 2.403 223 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 223 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 223 G C 1.323 176.417 174.900 0.324 0.000 1.154 223 G CA 0.733 46.034 45.100 0.335 0.000 0.784 223 G HN 0.220 nan 8.290 nan 0.000 0.538 224 D N 0.336 120.880 120.400 0.239 0.000 2.117 224 D HA -0.076 4.563 4.640 -0.001 0.000 0.197 224 D C 2.342 178.717 176.300 0.124 0.000 0.987 224 D CA 1.135 55.241 54.000 0.177 0.000 0.829 224 D CB -0.129 40.755 40.800 0.140 0.000 0.961 224 D HN 0.318 nan 8.370 nan 0.000 0.460 225 E N 0.742 121.009 120.200 0.111 0.000 2.110 225 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 225 E C 1.822 178.443 176.600 0.035 0.000 0.988 225 E CA 1.297 57.738 56.400 0.069 0.000 0.804 225 E CB -0.299 29.442 29.700 0.069 0.000 0.745 225 E HN 0.165 nan 8.360 nan 0.000 0.458 226 A N 0.388 123.226 122.820 0.030 0.000 1.858 226 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 226 A C 2.058 179.604 177.584 -0.063 0.000 1.190 226 A CA 1.428 53.410 52.037 -0.092 0.000 0.617 226 A CB -0.769 18.029 19.000 -0.336 0.000 0.827 226 A HN 0.333 nan 8.150 nan 0.000 0.443 227 L N -0.322 120.914 121.223 0.022 0.000 2.043 227 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 227 L C 2.486 179.383 176.870 0.045 0.000 1.075 227 L CA 2.025 56.900 54.840 0.058 0.000 0.752 227 L CB -1.220 40.904 42.059 0.109 0.000 0.891 227 L HN 0.448 nan 8.230 nan 0.000 0.432 228 R N -0.737 119.783 120.500 0.033 0.000 2.082 228 R HA -0.204 4.136 4.340 -0.001 0.000 0.234 228 R C 2.304 178.574 176.300 -0.051 0.000 1.136 228 R CA 1.812 57.917 56.100 0.009 0.000 0.935 228 R CB -0.164 30.147 30.300 0.018 0.000 0.842 228 R HN 0.494 nan 8.270 nan 0.000 0.430 229 Q N -0.577 119.187 119.800 -0.060 0.000 2.096 229 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 229 Q C 2.143 178.061 176.000 -0.138 0.000 0.982 229 Q CA 1.754 57.507 55.803 -0.083 0.000 0.850 229 Q CB -0.123 28.572 28.738 -0.072 0.000 0.901 229 Q HN 0.212 nan 8.270 nan 0.000 0.422 230 V N 1.120 120.921 119.914 -0.188 0.000 2.343 230 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 230 V C 2.310 178.133 176.094 -0.451 0.000 1.051 230 V CA 1.742 63.860 62.300 -0.304 0.000 1.036 230 V CB -0.952 30.661 31.823 -0.351 0.000 0.654 230 V HN 0.431 nan 8.190 nan 0.000 0.451 231 A N -0.263 122.283 122.820 -0.456 0.000 1.940 231 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 231 A C 2.331 179.779 177.584 -0.226 0.000 1.176 231 A CA 2.261 54.046 52.037 -0.421 0.000 0.631 231 A CB -0.478 18.449 19.000 -0.121 0.000 0.814 231 A HN 0.558 nan 8.150 nan 0.000 0.446 232 K N -0.361 119.944 120.400 -0.158 0.000 2.057 232 K HA -0.032 4.288 4.320 -0.001 0.000 0.206 232 K C 2.122 178.656 176.600 -0.111 0.000 1.050 232 K CA 1.142 57.367 56.287 -0.103 0.000 0.935 232 K CB -0.321 32.135 32.500 -0.074 0.000 0.715 232 K HN 0.351 nan 8.250 nan 0.000 0.439 233 A N 1.178 123.914 122.820 -0.141 0.000 1.930 233 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 233 A C 2.055 179.562 177.584 -0.128 0.000 1.175 233 A CA 1.296 53.259 52.037 -0.123 0.000 0.627 233 A CB -0.508 18.413 19.000 -0.132 0.000 0.815 233 A HN 0.332 nan 8.150 nan 0.000 0.443 234 I N -0.784 119.676 120.570 -0.184 0.000 2.127 234 I HA -0.284 3.886 4.170 -0.001 0.000 0.241 234 I C 2.648 178.709 176.117 -0.094 0.000 1.075 234 I CA 1.882 63.086 61.300 -0.160 0.000 1.334 234 I CB -0.233 37.620 38.000 -0.245 0.000 1.040 234 I HN 0.382 nan 8.210 nan 0.000 0.405 235 R N 1.053 121.500 120.500 -0.088 0.000 2.159 235 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 235 R C 1.682 177.958 176.300 -0.040 0.000 1.131 235 R CA 1.694 57.764 56.100 -0.050 0.000 0.982 235 R CB -0.168 30.106 30.300 -0.044 0.000 0.868 235 R HN 0.395 nan 8.270 nan 0.000 0.453 236 N N -0.360 118.310 118.700 -0.050 0.000 2.424 236 N HA -0.065 4.675 4.740 -0.001 0.000 0.178 236 N C 1.481 176.971 175.510 -0.033 0.000 1.060 236 N CA 1.096 54.123 53.050 -0.038 0.000 0.901 236 N CB 0.394 38.856 38.487 -0.041 0.000 0.979 236 N HN 0.351 nan 8.380 nan 0.000 0.451 237 S N 0.389 116.066 115.700 -0.038 0.000 2.357 237 S HA -0.047 4.423 4.470 -0.001 0.000 0.221 237 S C 1.408 175.998 174.600 -0.016 0.000 1.031 237 S CA 0.214 58.396 58.200 -0.029 0.000 0.982 237 S CB -0.720 62.459 63.200 -0.036 0.000 0.853 237 S HN 0.381 nan 8.310 nan 0.000 0.458 238 C N 2.609 121.902 119.300 -0.013 0.000 2.350 238 C HA 0.920 5.379 4.460 -0.001 0.000 0.348 238 C C 0.719 175.708 174.990 -0.002 0.000 1.260 238 C CA -0.348 58.669 59.018 -0.001 0.000 1.966 238 C CB 0.746 28.491 27.740 0.007 0.000 2.380 238 C HN 0.569 nan 8.230 nan 0.000 0.535 239 S N 1.160 116.862 115.700 0.003 0.000 2.924 239 S HA 0.364 4.833 4.470 -0.001 0.000 0.244 239 S C -0.405 174.200 174.600 0.009 0.000 0.842 239 S CA -0.651 57.551 58.200 0.003 0.000 1.086 239 S CB -0.342 62.858 63.200 -0.001 0.000 1.295 239 S HN 0.896 nan 8.310 nan 0.000 0.500 240 R N 0.937 121.446 120.500 0.015 0.000 2.664 240 R HA 0.508 4.848 4.340 -0.001 0.000 0.286 240 R C -2.181 174.137 176.300 0.029 0.000 0.967 240 R CA -2.359 53.754 56.100 0.021 0.000 0.933 240 R CB 0.693 31.007 30.300 0.023 0.000 1.146 240 R HN -0.038 nan 8.270 nan 0.000 0.468 241 P HA -0.250 nan 4.420 nan 0.000 0.218 241 P C 0.736 178.076 177.300 0.066 0.000 1.152 241 P CA 1.595 64.721 63.100 0.042 0.000 0.857 241 P CB 0.251 31.976 31.700 0.041 0.000 0.787 242 S N -3.714 112.036 115.700 0.082 0.000 2.539 242 S HA 0.096 4.565 4.470 -0.001 0.000 0.221 242 S C 0.438 175.119 174.600 0.135 0.000 0.987 242 S CA -0.419 57.872 58.200 0.151 0.000 0.929 242 S CB -0.541 62.745 63.200 0.143 0.000 0.832 242 S HN -0.020 nan 8.310 nan 0.000 0.492 243 D N 2.292 122.732 120.400 0.067 0.000 2.458 243 D HA 0.334 4.974 4.640 -0.001 0.000 0.243 243 D C -0.621 175.670 176.300 -0.014 0.000 1.146 243 D CA 0.381 54.407 54.000 0.044 0.000 0.877 243 D CB 1.002 41.819 40.800 0.029 0.000 1.176 243 D HN 0.349 nan 8.370 nan 0.000 0.461 244 L N 4.490 125.693 121.223 -0.033 0.000 2.404 244 L HA 0.451 4.791 4.340 -0.001 0.000 0.272 244 L C -2.807 174.078 176.870 0.026 0.000 0.980 244 L CA -1.679 53.086 54.840 -0.125 0.000 0.836 244 L CB 2.542 44.289 42.059 -0.521 0.000 1.238 244 L HN 0.119 nan 8.230 nan 0.000 0.408 245 P HA 0.599 nan 4.420 nan 0.000 0.300 245 P C -1.550 175.829 177.300 0.132 0.000 1.326 245 P CA -0.433 62.719 63.100 0.086 0.000 0.844 245 P CB 1.930 33.654 31.700 0.039 0.000 0.992 246 A N 2.787 125.707 122.820 0.166 0.000 2.539 246 A HA 0.650 4.969 4.320 -0.001 0.000 0.296 246 A C -0.730 176.930 177.584 0.125 0.000 1.073 246 A CA -0.933 51.198 52.037 0.156 0.000 0.700 246 A CB 1.494 20.624 19.000 0.216 0.000 1.296 246 A HN 0.459 nan 8.150 nan 0.000 0.405 247 R N 1.681 122.216 120.500 0.057 0.000 2.220 247 R HA 0.208 4.548 4.340 -0.001 0.000 0.340 247 R C -0.176 176.000 176.300 -0.206 0.000 1.076 247 R CA -0.189 55.812 56.100 -0.166 0.000 0.920 247 R CB -0.033 30.151 30.300 -0.192 0.000 1.062 247 R HN 0.899 nan 8.270 nan 0.000 0.469 248 Y N 3.187 123.244 120.300 -0.404 0.000 2.293 248 Y HA 0.013 4.564 4.550 0.002 0.000 0.291 248 Y C 0.808 176.542 175.900 -0.278 0.000 1.137 248 Y CA 1.460 59.322 58.100 -0.396 0.000 1.202 248 Y CB 0.624 38.826 38.460 -0.429 0.000 0.990 248 Y HN 0.737 nan 8.280 nan 0.000 0.537 249 G N -1.014 107.617 108.800 -0.282 0.000 2.348 249 G HA2 0.413 4.373 3.960 -0.001 0.000 0.196 249 G HA3 0.413 4.373 3.960 -0.001 0.000 0.196 249 G C 0.029 174.794 174.900 -0.225 0.000 2.862 249 G CA -0.519 44.425 45.100 -0.260 0.000 0.802 249 G HN 0.851 nan 8.290 nan 0.000 0.500 250 G N 2.498 111.148 108.800 -0.250 0.000 2.652 250 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.278 250 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.278 250 G C 1.130 175.798 174.900 -0.388 0.000 1.263 250 G CA 1.120 46.091 45.100 -0.215 0.000 0.966 250 G HN 1.550 nan 8.290 nan 0.000 0.544 251 E N 1.555 121.542 120.200 -0.354 0.000 2.502 251 E HA 0.222 4.571 4.350 -0.001 0.000 0.194 251 E C 0.507 176.854 176.600 -0.422 0.000 1.062 251 E CA 0.572 56.654 56.400 -0.530 0.000 0.867 251 E CB 0.171 29.588 29.700 -0.472 0.000 0.888 251 E HN 0.638 nan 8.360 nan 0.000 0.510 252 E N 0.727 120.686 120.200 -0.402 0.000 2.197 252 E HA 0.357 4.707 4.350 -0.001 0.000 0.281 252 E C -1.121 175.178 176.600 -0.501 0.000 0.995 252 E CA -0.447 55.788 56.400 -0.274 0.000 0.808 252 E CB 0.936 30.604 29.700 -0.054 0.000 1.093 252 E HN 0.015 nan 8.360 nan 0.000 0.394 253 F N 1.076 120.966 119.950 -0.101 0.000 2.538 253 F HA 0.656 5.183 4.527 -0.001 0.000 0.325 253 F C 0.372 176.069 175.800 -0.171 0.000 1.066 253 F CA -0.717 57.216 58.000 -0.111 0.000 0.946 253 F CB 1.747 40.683 39.000 -0.108 0.000 1.199 253 F HN 0.433 nan 8.300 nan 0.000 0.473 254 A N 2.401 125.207 122.820 -0.024 0.000 2.437 254 A HA 0.940 5.260 4.320 -0.001 0.000 0.292 254 A C -1.323 176.295 177.584 0.056 0.000 1.173 254 A CA -0.790 51.153 52.037 -0.157 0.000 0.785 254 A CB 2.146 20.715 19.000 -0.717 0.000 1.351 254 A HN 0.836 nan 8.150 nan 0.000 0.431 255 M N 1.850 121.544 119.600 0.156 0.000 2.356 255 M HA 0.307 4.786 4.480 -0.001 0.000 0.215 255 M C -1.901 174.527 176.300 0.213 0.000 0.978 255 M CA -0.313 55.092 55.300 0.175 0.000 0.972 255 M CB 1.137 33.786 32.600 0.082 0.000 2.529 255 M HN 0.718 nan 8.290 nan 0.000 0.447 256 V N 6.675 126.747 119.914 0.264 0.000 2.488 256 V HA 0.465 4.585 4.120 -0.001 0.000 0.277 256 V C -0.796 175.383 176.094 0.143 0.000 1.046 256 V CA -0.050 62.371 62.300 0.202 0.000 0.986 256 V CB 1.066 32.996 31.823 0.178 0.000 0.989 256 V HN 0.836 nan 8.190 nan 0.000 0.475 257 L N 9.055 130.347 121.223 0.115 0.000 2.408 257 L HA 0.456 4.795 4.340 -0.001 0.000 0.257 257 L C -2.390 174.523 176.870 0.071 0.000 1.053 257 L CA -1.768 53.123 54.840 0.084 0.000 0.922 257 L CB 1.390 43.486 42.059 0.061 0.000 1.261 257 L HN 0.481 nan 8.230 nan 0.000 0.458 258 P HA 0.044 nan 4.420 nan 0.000 0.268 258 P C -0.012 177.302 177.300 0.023 0.000 1.208 258 P CA 0.043 63.169 63.100 0.043 0.000 0.777 258 P CB 0.331 32.059 31.700 0.047 0.000 0.875 259 N N -1.582 117.119 118.700 0.001 0.000 2.735 259 N HA -0.133 4.606 4.740 -0.001 0.000 0.248 259 N C -0.818 174.694 175.510 0.002 0.000 1.083 259 N CA 1.237 54.284 53.050 -0.005 0.000 0.703 259 N CB -1.869 36.615 38.487 -0.004 0.000 1.005 259 N HN 0.400 nan 8.380 nan 0.000 0.550 260 T N -0.163 114.395 114.554 0.007 0.000 2.848 260 T HA 0.416 4.765 4.350 -0.001 0.000 0.285 260 T C 0.458 175.163 174.700 0.008 0.000 0.995 260 T CA -0.505 61.601 62.100 0.010 0.000 0.970 260 T CB 2.033 70.913 68.868 0.020 0.000 0.976 260 T HN 0.265 nan 8.240 nan 0.000 0.441 261 S N 3.467 119.170 115.700 0.005 0.000 2.600 261 S HA 0.289 4.758 4.470 -0.001 0.000 0.265 261 S C -1.722 172.883 174.600 0.008 0.000 1.325 261 S CA -1.004 57.197 58.200 0.003 0.000 1.002 261 S CB 0.683 63.883 63.200 0.000 0.000 0.921 261 S HN 0.306 nan 8.310 nan 0.000 0.554 262 P HA 0.015 nan 4.420 nan 0.000 0.215 262 P C 1.690 178.996 177.300 0.010 0.000 1.157 262 P CA 1.739 64.846 63.100 0.012 0.000 0.868 262 P CB -0.496 31.210 31.700 0.011 0.000 0.788 263 G N -0.676 108.128 108.800 0.006 0.000 2.422 263 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.218 263 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.218 263 G C 1.759 176.662 174.900 0.005 0.000 1.140 263 G CA 0.883 45.986 45.100 0.005 0.000 0.775 263 G HN 0.363 nan 8.290 nan 0.000 0.545 264 G N 1.162 109.966 108.800 0.005 0.000 2.404 264 G HA2 0.063 4.023 3.960 -0.001 0.000 0.215 264 G HA3 0.063 4.023 3.960 -0.001 0.000 0.215 264 G C 2.083 176.987 174.900 0.008 0.000 1.174 264 G CA 1.491 46.594 45.100 0.005 0.000 0.780 264 G HN 0.592 nan 8.290 nan 0.000 0.537 265 A N 0.754 123.581 122.820 0.012 0.000 1.917 265 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 265 A C 2.329 179.919 177.584 0.010 0.000 1.182 265 A CA 2.061 54.108 52.037 0.015 0.000 0.633 265 A CB -0.487 18.526 19.000 0.022 0.000 0.819 265 A HN 0.396 nan 8.150 nan 0.000 0.448 266 R N -0.903 119.602 120.500 0.008 0.000 2.075 266 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 266 R C 2.054 178.354 176.300 0.001 0.000 1.126 266 R CA 1.476 57.579 56.100 0.004 0.000 0.963 266 R CB -0.396 29.907 30.300 0.005 0.000 0.858 266 R HN 0.431 nan 8.270 nan 0.000 0.435 267 L N 0.723 121.946 121.223 0.001 0.000 2.017 267 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 267 L C 2.213 179.080 176.870 -0.004 0.000 1.073 267 L CA 1.210 56.049 54.840 -0.001 0.000 0.745 267 L CB -0.388 41.671 42.059 -0.001 0.000 0.894 267 L HN 0.250 nan 8.230 nan 0.000 0.432 268 L N -0.717 120.505 121.223 -0.002 0.000 2.046 268 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 268 L C 2.539 179.404 176.870 -0.009 0.000 1.077 268 L CA 1.982 56.819 54.840 -0.004 0.000 0.747 268 L CB -1.032 41.028 42.059 0.002 0.000 0.896 268 L HN 0.283 nan 8.230 nan 0.000 0.432 269 A N -1.017 121.800 122.820 -0.006 0.000 1.902 269 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 269 A C 2.275 179.850 177.584 -0.016 0.000 1.181 269 A CA 1.784 53.815 52.037 -0.011 0.000 0.623 269 A CB -0.592 18.404 19.000 -0.006 0.000 0.818 269 A HN 0.463 nan 8.150 nan 0.000 0.443 270 E N 0.200 120.393 120.200 -0.012 0.000 2.107 270 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 270 E C 1.920 178.511 176.600 -0.016 0.000 0.982 270 E CA 1.479 57.872 56.400 -0.013 0.000 0.809 270 E CB -0.195 29.499 29.700 -0.009 0.000 0.756 270 E HN 0.619 nan 8.360 nan 0.000 0.459 271 K N -0.241 120.150 120.400 -0.016 0.000 2.097 271 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 271 K C 2.043 178.627 176.600 -0.026 0.000 1.049 271 K CA 1.144 57.420 56.287 -0.018 0.000 0.933 271 K CB -0.210 32.280 32.500 -0.016 0.000 0.717 271 K HN 0.138 nan 8.250 nan 0.000 0.442 272 L N 1.594 122.798 121.223 -0.031 0.000 2.027 272 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 272 L C 2.391 179.231 176.870 -0.049 0.000 1.074 272 L CA 1.586 56.398 54.840 -0.046 0.000 0.745 272 L CB -0.489 41.539 42.059 -0.051 0.000 0.898 272 L HN 0.035 nan 8.230 nan 0.000 0.433 273 R N -0.704 119.772 120.500 -0.040 0.000 2.083 273 R HA -0.219 4.121 4.340 -0.001 0.000 0.237 273 R C 2.257 178.539 176.300 -0.030 0.000 1.137 273 R CA 2.172 58.250 56.100 -0.037 0.000 0.951 273 R CB -0.357 29.926 30.300 -0.028 0.000 0.851 273 R HN 0.577 nan 8.270 nan 0.000 0.434 274 Q N -0.171 119.614 119.800 -0.024 0.000 2.096 274 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 274 Q C 2.271 178.257 176.000 -0.023 0.000 0.982 274 Q CA 2.126 57.918 55.803 -0.018 0.000 0.850 274 Q CB -0.035 28.694 28.738 -0.015 0.000 0.901 274 Q HN 0.348 nan 8.270 nan 0.000 0.422 275 S N 0.219 115.901 115.700 -0.031 0.000 2.359 275 S HA -0.168 4.301 4.470 -0.001 0.000 0.223 275 S C 2.134 176.708 174.600 -0.042 0.000 1.039 275 S CA 1.471 59.649 58.200 -0.037 0.000 1.042 275 S CB -0.422 62.750 63.200 -0.046 0.000 0.915 275 S HN 0.169 nan 8.310 nan 0.000 0.439 276 V N 2.183 122.065 119.914 -0.053 0.000 2.233 276 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 276 V C 2.695 178.769 176.094 -0.034 0.000 1.050 276 V CA 1.850 64.114 62.300 -0.059 0.000 1.010 276 V CB -1.363 30.416 31.823 -0.074 0.000 0.637 276 V HN 0.571 nan 8.190 nan 0.000 0.444 277 A N 0.379 123.187 122.820 -0.020 0.000 1.986 277 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 277 A C 2.320 179.904 177.584 0.000 0.000 1.171 277 A CA 2.156 54.192 52.037 -0.001 0.000 0.640 277 A CB -1.131 17.871 19.000 0.003 0.000 0.811 277 A HN 0.603 nan 8.150 nan 0.000 0.451 278 G N -1.495 107.300 108.800 -0.009 0.000 2.511 278 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.217 278 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.217 278 G C 1.506 176.402 174.900 -0.008 0.000 1.133 278 G CA 0.731 45.827 45.100 -0.007 0.000 0.792 278 G HN 0.461 nan 8.290 nan 0.000 0.539 279 M N -0.238 119.353 119.600 -0.016 0.000 2.267 279 M HA -0.028 4.451 4.480 -0.001 0.000 0.263 279 M C 1.091 177.388 176.300 -0.005 0.000 1.063 279 M CA 0.770 56.059 55.300 -0.017 0.000 1.090 279 M CB -0.262 32.319 32.600 -0.032 0.000 1.392 279 M HN 0.273 nan 8.290 nan 0.000 0.422 280 N N 1.254 119.957 118.700 0.004 0.000 2.681 280 N HA -0.162 4.578 4.740 -0.001 0.000 0.259 280 N C -1.238 174.287 175.510 0.024 0.000 1.066 280 N CA 0.241 53.303 53.050 0.020 0.000 0.717 280 N CB -0.959 37.540 38.487 0.020 0.000 0.885 280 N HN 0.336 nan 8.380 nan 0.000 0.547 281 I N 1.331 121.913 120.570 0.021 0.000 2.337 281 I HA 0.243 4.413 4.170 -0.001 0.000 0.291 281 I C -1.757 174.398 176.117 0.064 0.000 1.046 281 I CA -2.041 59.269 61.300 0.016 0.000 1.324 281 I CB 1.008 38.988 38.000 -0.033 0.000 1.409 281 I HN 0.134 nan 8.210 nan 0.000 0.494 282 P HA -0.021 nan 4.420 nan 0.000 0.261 282 P C -0.836 176.570 177.300 0.177 0.000 1.203 282 P CA 0.601 63.773 63.100 0.120 0.000 0.767 282 P CB 0.171 31.935 31.700 0.106 0.000 0.785 283 H N 3.044 122.230 119.070 0.194 0.000 2.797 283 H HA 0.386 4.942 4.556 -0.000 0.000 0.372 283 H C 0.632 176.113 175.328 0.255 0.000 1.168 283 H CA -0.925 55.307 56.048 0.306 0.000 1.163 283 H CB 1.497 31.446 29.762 0.312 0.000 1.778 283 H HN 0.201 nan 8.280 nan 0.000 0.551 284 I N -0.117 120.853 120.570 0.667 0.000 3.956 284 I HA 0.540 4.709 4.170 -0.001 0.000 0.333 284 I C 0.444 176.545 176.117 -0.026 0.000 1.302 284 I CA -0.175 61.257 61.300 0.219 0.000 1.122 284 I CB 0.080 38.154 38.000 0.123 0.000 1.013 284 I HN 0.367 nan 8.210 nan 0.000 0.405 285 A N 1.842 124.476 122.820 -0.309 0.000 2.374 285 A HA 0.815 5.134 4.320 -0.001 0.000 0.317 285 A C -2.028 175.238 177.584 -0.530 0.000 1.094 285 A CA -1.401 50.298 52.037 -0.563 0.000 0.765 285 A CB 0.908 19.459 19.000 -0.749 0.000 1.268 285 A HN 0.055 nan 8.150 nan 0.000 0.438 286 P HA 0.047 nan 4.420 nan 0.000 0.233 286 P C 0.236 177.352 177.300 -0.307 0.000 1.167 286 P CA 0.852 63.571 63.100 -0.634 0.000 0.770 286 P CB 0.291 31.727 31.700 -0.439 0.000 0.837 287 V N -0.391 119.409 119.914 -0.190 0.000 3.114 287 V HA 0.479 4.598 4.120 -0.001 0.000 0.308 287 V C -2.723 173.338 176.094 -0.055 0.000 1.168 287 V CA -2.878 59.361 62.300 -0.102 0.000 1.015 287 V CB 2.574 34.358 31.823 -0.065 0.000 1.050 287 V HN -0.265 nan 8.190 nan 0.000 0.433 288 P HA 0.322 nan 4.420 nan 0.000 0.266 288 P C 0.577 177.888 177.300 0.020 0.000 1.195 288 P CA 1.704 64.806 63.100 0.003 0.000 0.768 288 P CB 0.718 32.416 31.700 -0.005 0.000 0.838 289 G N 1.083 109.912 108.800 0.050 0.000 2.175 289 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.244 289 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.244 289 G C 0.407 175.347 174.900 0.068 0.000 0.982 289 G CA -0.054 45.078 45.100 0.054 0.000 0.641 289 G HN 0.569 nan 8.290 nan 0.000 0.527 290 S N 0.337 116.083 115.700 0.076 0.000 2.593 290 S HA 0.647 5.116 4.470 -0.001 0.000 0.269 290 S C 0.608 175.298 174.600 0.151 0.000 1.334 290 S CA 0.400 58.654 58.200 0.089 0.000 1.015 290 S CB 1.437 64.664 63.200 0.045 0.000 0.912 290 S HN 1.466 nan 8.310 nan 0.000 0.541 291 S N 1.167 116.952 115.700 0.140 0.000 2.566 291 S HA 0.576 5.046 4.470 -0.001 0.000 0.298 291 S C -0.642 174.066 174.600 0.179 0.000 1.083 291 S CA -0.977 57.315 58.200 0.153 0.000 0.978 291 S CB 0.776 64.030 63.200 0.090 0.000 1.073 291 S HN 0.418 nan 8.310 nan 0.000 0.491 292 L N 3.535 124.861 121.223 0.172 0.000 2.628 292 L HA 0.235 4.574 4.340 -0.001 0.000 0.274 292 L C 0.759 177.684 176.870 0.091 0.000 1.209 292 L CA 1.243 56.174 54.840 0.152 0.000 0.930 292 L CB -0.491 41.568 42.059 -0.000 0.000 1.183 292 L HN 1.089 nan 8.230 nan 0.000 0.492 293 T N 1.801 116.422 114.554 0.112 0.000 2.905 293 T HA 0.792 5.141 4.350 -0.001 0.000 0.283 293 T C -0.488 174.220 174.700 0.012 0.000 1.031 293 T CA -0.908 61.222 62.100 0.049 0.000 1.002 293 T CB 1.786 70.687 68.868 0.054 0.000 1.200 293 T HN 0.389 nan 8.240 nan 0.000 0.560 294 V N 0.354 120.257 119.914 -0.019 0.000 2.851 294 V HA 0.604 4.723 4.120 -0.001 0.000 0.307 294 V C -0.809 175.257 176.094 -0.046 0.000 1.129 294 V CA -0.571 61.706 62.300 -0.039 0.000 0.932 294 V CB 2.510 34.301 31.823 -0.053 0.000 1.024 294 V HN 1.142 nan 8.190 nan 0.000 0.426 295 S N 6.059 121.726 115.700 -0.055 0.000 2.489 295 S HA 0.753 5.222 4.470 -0.001 0.000 0.291 295 S C -0.638 173.938 174.600 -0.041 0.000 1.151 295 S CA -0.401 57.766 58.200 -0.056 0.000 1.082 295 S CB 1.008 64.161 63.200 -0.078 0.000 1.019 295 S HN 0.522 nan 8.310 nan 0.000 0.492 296 I N 1.798 122.348 120.570 -0.034 0.000 2.582 296 I HA 0.492 4.661 4.170 -0.001 0.000 0.292 296 I C 0.392 176.498 176.117 -0.019 0.000 1.066 296 I CA -0.855 60.429 61.300 -0.027 0.000 1.053 296 I CB 2.164 40.150 38.000 -0.024 0.000 1.241 296 I HN 0.684 nan 8.210 nan 0.000 0.421 297 G N 5.064 113.853 108.800 -0.019 0.000 2.335 297 G HA2 0.591 4.551 3.960 -0.001 0.000 0.316 297 G HA3 0.591 4.551 3.960 -0.001 0.000 0.316 297 G C -0.740 174.159 174.900 -0.002 0.000 1.129 297 G CA -0.305 44.791 45.100 -0.007 0.000 0.899 297 G HN 0.313 nan 8.290 nan 0.000 0.448 298 V N 1.019 120.939 119.914 0.009 0.000 2.630 298 V HA 0.877 4.996 4.120 -0.001 0.000 0.305 298 V C 0.357 176.466 176.094 0.026 0.000 1.046 298 V CA -0.355 61.955 62.300 0.017 0.000 0.934 298 V CB 1.491 33.323 31.823 0.015 0.000 1.003 298 V HN 1.212 nan 8.190 nan 0.000 0.451 299 A N 2.336 125.178 122.820 0.037 0.000 2.532 299 A HA 0.765 5.085 4.320 -0.001 0.000 0.296 299 A C -0.546 177.074 177.584 0.060 0.000 1.058 299 A CA -0.102 51.965 52.037 0.048 0.000 0.729 299 A CB 2.011 21.044 19.000 0.054 0.000 1.285 299 A HN 1.030 nan 8.150 nan 0.000 0.396 300 T N -0.143 114.445 114.554 0.057 0.000 2.921 300 T HA 0.714 5.064 4.350 -0.001 0.000 0.297 300 T C -1.176 173.556 174.700 0.053 0.000 1.013 300 T CA -0.460 61.673 62.100 0.055 0.000 0.990 300 T CB 1.194 70.082 68.868 0.034 0.000 1.023 300 T HN 1.339 nan 8.240 nan 0.000 0.447 301 V N 3.140 123.087 119.914 0.055 0.000 2.876 301 V HA 0.597 4.717 4.120 -0.001 0.000 0.312 301 V C 0.112 176.165 176.094 -0.068 0.000 1.085 301 V CA -0.966 61.351 62.300 0.029 0.000 0.945 301 V CB 2.452 34.350 31.823 0.125 0.000 1.017 301 V HN 1.048 nan 8.190 nan 0.000 0.428 302 T N 5.267 119.764 114.554 -0.096 0.000 2.832 302 T HA 0.380 4.730 4.350 -0.001 0.000 0.313 302 T C -2.605 171.947 174.700 -0.246 0.000 1.035 302 T CA -1.047 60.955 62.100 -0.163 0.000 0.950 302 T CB 1.030 69.835 68.868 -0.105 0.000 0.984 302 T HN 0.408 nan 8.240 nan 0.000 0.486 303 P HA 0.165 nan 4.420 nan 0.000 0.268 303 P C -0.233 176.852 177.300 -0.359 0.000 1.204 303 P CA -0.336 62.350 63.100 -0.690 0.000 0.768 303 P CB 0.555 31.375 31.700 -1.466 0.000 0.842 304 Q N 1.163 120.852 119.800 -0.185 0.000 2.257 304 Q HA 0.362 4.701 4.340 -0.001 0.000 0.262 304 Q C -0.217 175.761 176.000 -0.037 0.000 0.997 304 Q CA -1.097 54.654 55.803 -0.087 0.000 0.873 304 Q CB 1.125 29.850 28.738 -0.022 0.000 1.312 304 Q HN 0.141 nan 8.270 nan 0.000 0.450 305 V N 1.156 121.054 119.914 -0.027 0.000 2.788 305 V HA 0.171 4.290 4.120 -0.001 0.000 0.307 305 V C 1.512 177.640 176.094 0.056 0.000 1.069 305 V CA 2.101 64.408 62.300 0.011 0.000 1.173 305 V CB 0.322 32.145 31.823 -0.001 0.000 0.925 305 V HN 1.077 nan 8.190 nan 0.000 0.492 306 G N 3.074 111.925 108.800 0.085 0.000 2.304 306 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.252 306 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.252 306 G C 0.403 175.395 174.900 0.152 0.000 1.014 306 G CA 0.529 45.687 45.100 0.097 0.000 0.619 306 G HN 0.795 nan 8.290 nan 0.000 0.525 307 Q N 0.809 120.739 119.800 0.216 0.000 2.332 307 Q HA 0.392 4.731 4.340 -0.001 0.000 0.263 307 Q C -0.174 176.081 176.000 0.426 0.000 0.979 307 Q CA -0.569 55.431 55.803 0.328 0.000 0.885 307 Q CB 0.330 29.299 28.738 0.386 0.000 1.218 307 Q HN 0.440 nan 8.270 nan 0.000 0.405 308 H N 2.107 121.243 119.070 0.110 0.000 2.489 308 H HA 0.095 4.650 4.556 -0.001 0.000 0.322 308 H C 0.596 175.502 175.328 -0.703 0.000 1.091 308 H CA 0.312 56.241 56.048 -0.199 0.000 1.291 308 H CB 1.510 31.187 29.762 -0.142 0.000 1.436 308 H HN 0.897 nan 8.280 nan 0.000 0.480 309 S N 4.631 119.444 115.700 -1.478 0.000 2.462 309 S HA -0.250 4.220 4.470 -0.001 0.000 0.243 309 S C 1.917 176.099 174.600 -0.697 0.000 1.003 309 S CA 1.149 58.128 58.200 -2.036 0.000 0.970 309 S CB -0.309 61.945 63.200 -1.577 0.000 0.762 309 S HN 0.820 nan 8.310 nan 0.000 0.510 310 R N 1.080 121.532 120.500 -0.081 0.000 2.159 310 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 310 R C 2.224 178.478 176.300 -0.075 0.000 1.131 310 R CA 1.604 57.674 56.100 -0.050 0.000 0.982 310 R CB -0.578 29.639 30.300 -0.138 0.000 0.868 310 R HN 0.447 nan 8.270 nan 0.000 0.453 311 Q N 1.373 121.125 119.800 -0.080 0.000 2.096 311 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 311 Q C 1.980 178.008 176.000 0.047 0.000 0.982 311 Q CA 1.744 57.554 55.803 0.011 0.000 0.850 311 Q CB -0.354 28.446 28.738 0.103 0.000 0.901 311 Q HN 0.454 nan 8.270 nan 0.000 0.422 312 L N -0.468 120.787 121.223 0.053 0.000 2.046 312 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 312 L C 1.928 178.839 176.870 0.069 0.000 1.077 312 L CA 1.525 56.441 54.840 0.128 0.000 0.747 312 L CB -0.548 41.654 42.059 0.237 0.000 0.896 312 L HN 0.317 nan 8.230 nan 0.000 0.432 313 I N -0.791 119.799 120.570 0.033 0.000 2.179 313 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 313 I C 2.367 178.487 176.117 0.005 0.000 1.088 313 I CA 1.431 62.748 61.300 0.030 0.000 1.357 313 I CB -0.579 37.455 38.000 0.057 0.000 1.051 313 I HN 0.180 nan 8.210 nan 0.000 0.409 314 L N -0.042 121.183 121.223 0.003 0.000 2.012 314 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 314 L C 2.161 179.033 176.870 0.003 0.000 1.073 314 L CA 1.402 56.239 54.840 -0.005 0.000 0.748 314 L CB -0.908 41.143 42.059 -0.013 0.000 0.891 314 L HN 0.275 nan 8.230 nan 0.000 0.431 315 D N 0.150 120.563 120.400 0.022 0.000 2.149 315 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 315 D C 2.198 178.514 176.300 0.027 0.000 0.990 315 D CA 1.516 55.535 54.000 0.031 0.000 0.839 315 D CB 0.011 40.842 40.800 0.051 0.000 0.948 315 D HN 0.348 nan 8.370 nan 0.000 0.460 316 A N 0.783 123.614 122.820 0.019 0.000 1.929 316 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 316 A C 1.863 179.444 177.584 -0.006 0.000 1.176 316 A CA 1.326 53.365 52.037 0.004 0.000 0.628 316 A CB -0.180 18.812 19.000 -0.012 0.000 0.816 316 A HN 0.015 nan 8.150 nan 0.000 0.444 317 D N -0.193 120.200 120.400 -0.012 0.000 2.149 317 D HA -0.077 4.562 4.640 -0.001 0.000 0.201 317 D C 1.880 178.209 176.300 0.049 0.000 0.972 317 D CA 1.033 55.034 54.000 0.001 0.000 0.835 317 D CB -0.149 40.642 40.800 -0.015 0.000 0.966 317 D HN 0.468 nan 8.370 nan 0.000 0.476 318 K N 0.369 120.790 120.400 0.035 0.000 2.009 318 K HA -0.104 4.216 4.320 -0.001 0.000 0.210 318 K C 2.198 178.866 176.600 0.113 0.000 1.049 318 K CA 1.338 57.665 56.287 0.066 0.000 0.929 318 K CB -0.371 32.150 32.500 0.034 0.000 0.714 318 K HN 0.074 nan 8.250 nan 0.000 0.440 319 G N 1.614 110.453 108.800 0.065 0.000 2.418 319 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 319 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 319 G C 1.449 176.375 174.900 0.044 0.000 1.158 319 G CA 0.611 45.740 45.100 0.049 0.000 0.771 319 G HN 0.145 nan 8.290 nan 0.000 0.545 320 L N -0.452 120.796 121.223 0.041 0.000 2.017 320 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 320 L C 2.515 179.414 176.870 0.048 0.000 1.073 320 L CA 1.867 56.721 54.840 0.024 0.000 0.745 320 L CB -0.888 41.175 42.059 0.006 0.000 0.894 320 L HN 0.363 nan 8.230 nan 0.000 0.432 321 Y N -0.638 119.646 120.300 -0.026 0.000 2.181 321 Y HA -0.239 4.310 4.550 -0.001 0.000 0.288 321 Y C 2.204 178.095 175.900 -0.016 0.000 1.146 321 Y CA 1.877 59.965 58.100 -0.020 0.000 1.164 321 Y CB -0.190 38.262 38.460 -0.013 0.000 0.982 321 Y HN 0.187 nan 8.280 nan 0.000 0.515 322 L N -0.316 120.938 121.223 0.052 0.000 1.976 322 L HA -0.253 4.086 4.340 -0.001 0.000 0.209 322 L C 2.858 179.666 176.870 -0.103 0.000 1.071 322 L CA 1.327 56.146 54.840 -0.036 0.000 0.746 322 L CB -1.233 40.854 42.059 0.047 0.000 0.890 322 L HN 0.345 nan 8.230 nan 0.000 0.432 323 A N 0.093 122.878 122.820 -0.058 0.000 1.903 323 A HA -0.294 4.025 4.320 -0.001 0.000 0.219 323 A C 2.308 179.829 177.584 -0.104 0.000 1.191 323 A CA 2.228 54.227 52.037 -0.064 0.000 0.638 323 A CB -0.539 18.435 19.000 -0.043 0.000 0.823 323 A HN 0.372 nan 8.150 nan 0.000 0.451 324 K N -0.531 119.784 120.400 -0.142 0.000 2.026 324 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 324 K C 0.733 177.210 176.600 -0.205 0.000 1.048 324 K CA 1.244 57.425 56.287 -0.177 0.000 0.929 324 K CB -0.237 32.152 32.500 -0.185 0.000 0.713 324 K HN 0.422 nan 8.250 nan 0.000 0.439 325 N N 1.391 119.910 118.700 -0.302 0.000 2.441 325 N HA -0.040 4.699 4.740 -0.001 0.000 0.225 325 N C 0.037 175.458 175.510 -0.150 0.000 1.208 325 N CA 0.389 53.275 53.050 -0.274 0.000 0.847 325 N CB 0.177 38.388 38.487 -0.461 0.000 1.121 325 N HN 0.198 nan 8.380 nan 0.000 0.479 326 N N -0.881 117.755 118.700 -0.107 0.000 2.193 326 N HA 0.133 4.872 4.740 -0.001 0.000 0.236 326 N C 0.459 175.945 175.510 -0.041 0.000 1.347 326 N CA 0.395 53.409 53.050 -0.061 0.000 0.812 326 N CB 0.532 38.989 38.487 -0.050 0.000 1.297 326 N HN 0.117 nan 8.380 nan 0.000 0.499 327 G N 0.960 109.734 108.800 -0.042 0.000 2.183 327 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.168 327 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.168 327 G C -0.075 174.815 174.900 -0.017 0.000 1.008 327 G CA -0.175 44.917 45.100 -0.013 0.000 0.677 327 G HN 0.353 nan 8.290 nan 0.000 0.498 328 R N -1.323 119.140 120.500 -0.062 0.000 3.847 328 R HA -0.253 4.087 4.340 -0.001 0.000 0.489 328 R C 0.571 176.843 176.300 -0.047 0.000 0.241 328 R CA 0.949 56.996 56.100 -0.089 0.000 1.532 328 R CB -1.483 28.726 30.300 -0.151 0.000 1.049 328 R HN 1.488 nan 8.270 nan 0.000 0.543 329 N N 1.416 120.088 118.700 -0.047 0.000 2.708 329 N HA -0.254 4.486 4.740 -0.001 0.000 0.251 329 N C -0.651 174.847 175.510 -0.020 0.000 1.017 329 N CA 2.147 55.184 53.050 -0.021 0.000 0.742 329 N CB -0.351 38.140 38.487 0.006 0.000 0.943 329 N HN 0.489 nan 8.380 nan 0.000 0.539 330 Q N -2.489 117.293 119.800 -0.029 0.000 2.590 330 Q HA 0.608 4.948 4.340 -0.001 0.000 0.295 330 Q C -1.491 174.493 176.000 -0.025 0.000 0.973 330 Q CA -1.112 54.678 55.803 -0.023 0.000 0.768 330 Q CB 1.246 29.971 28.738 -0.022 0.000 1.479 330 Q HN -0.030 nan 8.270 nan 0.000 0.419 331 V N 0.445 120.348 119.914 -0.018 0.000 2.483 331 V HA 0.873 4.993 4.120 -0.001 0.000 0.295 331 V C -0.694 175.394 176.094 -0.010 0.000 1.035 331 V CA -0.170 62.121 62.300 -0.015 0.000 0.896 331 V CB 1.244 33.060 31.823 -0.011 0.000 0.986 331 V HN 0.888 nan 8.190 nan 0.000 0.447 332 A N 3.676 126.493 122.820 -0.006 0.000 2.455 332 A HA 0.897 5.216 4.320 -0.001 0.000 0.300 332 A C -0.402 177.188 177.584 0.011 0.000 1.040 332 A CA -0.327 51.711 52.037 0.002 0.000 0.697 332 A CB 1.652 20.651 19.000 -0.001 0.000 1.265 332 A HN 1.306 nan 8.150 nan 0.000 0.407 333 A N 1.425 124.254 122.820 0.015 0.000 2.320 333 A HA 0.683 5.002 4.320 -0.001 0.000 0.287 333 A C 0.730 178.331 177.584 0.028 0.000 1.181 333 A CA 0.301 52.350 52.037 0.020 0.000 0.831 333 A CB 0.156 19.167 19.000 0.019 0.000 1.102 333 A HN 1.790 nan 8.150 nan 0.000 0.513 334 G N 0.000 108.819 108.800 0.032 0.000 5.446 334 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 334 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 334 G CA 0.000 45.123 45.100 0.038 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925