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 3i25_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.666 176.600 0.109 0.000 1.382 1 E CA 0.000 56.455 56.400 0.091 0.000 0.976 1 E CB 0.000 29.756 29.700 0.093 0.000 0.812 2 M N 1.121 120.776 119.600 0.092 0.000 2.414 2 M HA 0.172 4.609 4.480 -0.072 0.000 0.251 2 M C 0.351 176.692 176.300 0.070 0.000 1.116 2 M CA 0.218 55.578 55.300 0.099 0.000 1.056 2 M CB 1.195 33.857 32.600 0.105 0.000 1.388 2 M HN -0.192 nan 8.290 nan 0.000 0.487 3 V N 2.820 122.765 119.914 0.052 0.000 2.694 3 V HA -0.098 3.978 4.120 -0.072 0.000 0.306 3 V C 0.372 176.470 176.094 0.006 0.000 1.054 3 V CA 0.683 63.003 62.300 0.034 0.000 1.161 3 V CB 0.174 32.010 31.823 0.021 0.000 0.916 3 V HN 0.544 nan 8.190 nan 0.000 0.490 4 D N 2.493 122.896 120.400 0.004 0.000 3.090 4 D HA -0.172 4.425 4.640 -0.072 0.000 0.215 4 D C 1.035 177.308 176.300 -0.045 0.000 1.140 4 D CA 1.228 55.217 54.000 -0.020 0.000 0.937 4 D CB -1.100 39.680 40.800 -0.033 0.000 1.108 4 D HN 0.939 nan 8.370 nan 0.000 0.420 5 N N 0.489 119.179 118.700 -0.017 0.000 2.521 5 N HA -0.061 4.636 4.740 -0.072 0.000 0.188 5 N C 0.471 175.982 175.510 0.002 0.000 1.146 5 N CA 0.343 53.391 53.050 -0.003 0.000 0.893 5 N CB -0.001 38.536 38.487 0.084 0.000 0.975 5 N HN 0.360 nan 8.380 nan 0.000 0.451 6 L N 0.230 121.440 121.223 -0.021 0.000 2.331 6 L HA 0.555 4.852 4.340 -0.072 0.000 0.275 6 L C 0.346 177.137 176.870 -0.130 0.000 1.022 6 L CA -0.903 53.903 54.840 -0.057 0.000 0.812 6 L CB 1.434 43.504 42.059 0.019 0.000 1.257 6 L HN -0.067 nan 8.230 nan 0.000 0.435 7 R N 0.967 121.230 120.500 -0.395 0.000 2.888 7 R HA 0.890 5.187 4.340 -0.072 0.000 0.264 7 R C -0.431 175.407 176.300 -0.770 0.000 1.045 7 R CA -0.850 54.937 56.100 -0.522 0.000 0.962 7 R CB 2.093 32.065 30.300 -0.547 0.000 1.210 7 R HN 0.846 nan 8.270 nan 0.000 0.479 8 G N 0.548 109.076 108.800 -0.454 0.000 2.430 8 G HA2 0.396 4.313 3.960 -0.072 0.000 0.300 8 G HA3 0.396 4.313 3.960 -0.072 0.000 0.300 8 G C -1.732 173.104 174.900 -0.107 0.000 1.330 8 G CA -0.716 44.217 45.100 -0.278 0.000 0.813 8 G HN 0.184 nan 8.290 nan 0.000 0.487 9 K N 0.262 120.640 120.400 -0.037 0.000 2.207 9 K HA 0.666 4.942 4.320 -0.072 0.000 0.255 9 K C 0.289 176.836 176.600 -0.087 0.000 0.941 9 K CA -0.501 55.762 56.287 -0.040 0.000 0.825 9 K CB 1.887 34.391 32.500 0.006 0.000 1.119 9 K HN 0.524 nan 8.250 nan 0.000 0.430 10 S N 1.667 117.323 115.700 -0.073 0.000 2.673 10 S HA 0.172 4.599 4.470 -0.072 0.000 0.308 10 S C 1.166 175.741 174.600 -0.042 0.000 1.246 10 S CA 1.466 59.629 58.200 -0.062 0.000 1.077 10 S CB -0.758 62.428 63.200 -0.023 0.000 0.814 10 S HN 0.868 nan 8.310 nan 0.000 0.503 11 G N 4.232 113.005 108.800 -0.044 0.000 2.162 11 G HA2 -0.238 3.679 3.960 -0.072 0.000 0.260 11 G HA3 -0.238 3.679 3.960 -0.072 0.000 0.260 11 G C 0.481 175.386 174.900 0.008 0.000 0.976 11 G CA 0.677 45.774 45.100 -0.005 0.000 0.655 11 G HN 0.747 nan 8.290 nan 0.000 0.533 12 Q N -0.393 119.410 119.800 0.004 0.000 2.217 12 Q HA 0.455 4.752 4.340 -0.072 0.000 0.217 12 Q C 1.030 177.177 176.000 0.246 0.000 0.844 12 Q CA 0.395 56.256 55.803 0.097 0.000 0.957 12 Q CB 1.663 30.436 28.738 0.059 0.000 1.127 12 Q HN 1.674 nan 8.270 nan 0.000 0.503 13 G N 0.886 109.718 108.800 0.054 0.000 2.640 13 G HA2 -0.141 3.776 3.960 -0.072 0.000 0.686 13 G HA3 -0.141 3.776 3.960 -0.072 0.000 0.686 13 G C -1.531 173.302 174.900 -0.112 0.000 1.229 13 G CA -1.053 44.053 45.100 0.009 0.000 0.796 13 G HN 0.105 nan 8.290 nan 0.000 0.654 14 Y N 0.758 121.022 120.300 -0.059 0.000 2.327 14 Y HA 0.630 5.136 4.550 -0.073 0.000 0.336 14 Y C 0.750 176.585 175.900 -0.108 0.000 1.035 14 Y CA -0.065 57.965 58.100 -0.118 0.000 1.165 14 Y CB 1.300 39.690 38.460 -0.117 0.000 1.181 14 Y HN 0.752 nan 8.280 nan 0.000 0.494 15 Y N 0.485 120.829 120.300 0.074 0.000 2.545 15 Y HA 0.791 5.299 4.550 -0.070 0.000 0.348 15 Y C -1.595 174.333 175.900 0.047 0.000 1.002 15 Y CA -1.838 56.275 58.100 0.022 0.000 1.039 15 Y CB 0.753 39.264 38.460 0.084 0.000 1.271 15 Y HN 0.389 nan 8.280 nan 0.000 0.467 16 V N 2.312 122.351 119.914 0.209 0.000 2.667 16 V HA 0.387 4.464 4.120 -0.072 0.000 0.308 16 V C -0.547 175.669 176.094 0.203 0.000 1.048 16 V CA -0.825 61.559 62.300 0.141 0.000 0.928 16 V CB 1.684 33.518 31.823 0.019 0.000 1.004 16 V HN 0.984 nan 8.190 nan 0.000 0.444 17 E N 5.595 125.911 120.200 0.194 0.000 2.316 17 E HA 0.471 4.778 4.350 -0.072 0.000 0.275 17 E C -0.862 175.772 176.600 0.057 0.000 1.029 17 E CA -0.245 56.245 56.400 0.152 0.000 0.871 17 E CB 0.846 30.658 29.700 0.187 0.000 1.022 17 E HN 0.682 nan 8.360 nan 0.000 0.418 18 M N 2.376 121.994 119.600 0.030 0.000 2.593 18 M HA 0.307 4.744 4.480 -0.072 0.000 0.290 18 M C -0.738 175.565 176.300 0.005 0.000 1.244 18 M CA -1.007 54.283 55.300 -0.016 0.000 0.857 18 M CB 2.498 35.055 32.600 -0.071 0.000 1.738 18 M HN 0.557 nan 8.290 nan 0.000 0.461 19 T N -0.275 114.279 114.554 -0.000 0.000 2.829 19 T HA 0.757 5.064 4.350 -0.072 0.000 0.280 19 T C -0.562 174.150 174.700 0.020 0.000 0.999 19 T CA -0.808 61.298 62.100 0.009 0.000 0.983 19 T CB 1.280 70.154 68.868 0.009 0.000 0.968 19 T HN 0.620 nan 8.240 nan 0.000 0.446 20 V N 0.029 119.939 119.914 -0.006 0.000 2.448 20 V HA 0.962 5.039 4.120 -0.072 0.000 0.295 20 V C 0.599 176.725 176.094 0.053 0.000 1.025 20 V CA 0.230 62.510 62.300 -0.034 0.000 0.859 20 V CB 0.232 31.859 31.823 -0.327 0.000 0.988 20 V HN 1.850 nan 8.190 nan 0.000 0.431 21 G N 3.692 112.559 108.800 0.111 0.000 2.710 21 G HA2 0.091 4.008 3.960 -0.072 0.000 0.668 21 G HA3 0.091 4.008 3.960 -0.072 0.000 0.668 21 G C -0.451 174.517 174.900 0.113 0.000 1.320 21 G CA -0.377 44.823 45.100 0.166 0.000 0.860 21 G HN 1.683 nan 8.290 nan 0.000 0.538 22 S N 2.332 118.098 115.700 0.111 0.000 2.707 22 S HA 0.703 5.129 4.470 -0.072 0.000 0.312 22 S C -2.354 172.285 174.600 0.065 0.000 1.116 22 S CA -0.726 57.519 58.200 0.075 0.000 1.078 22 S CB 2.604 65.844 63.200 0.066 0.000 0.997 22 S HN 0.794 nan 8.310 nan 0.000 0.477 23 P HA 0.309 nan 4.420 nan 0.000 0.274 23 P C -2.832 174.495 177.300 0.045 0.000 1.231 23 P CA -1.736 61.387 63.100 0.039 0.000 0.790 23 P CB -0.505 31.209 31.700 0.025 0.000 0.951 24 P HA 0.073 nan 4.420 nan 0.000 0.264 24 P C -0.619 176.701 177.300 0.033 0.000 1.193 24 P CA 0.501 63.623 63.100 0.037 0.000 0.763 24 P CB 0.376 32.089 31.700 0.022 0.000 0.810 25 Q N 1.379 121.205 119.800 0.043 0.000 2.325 25 Q HA 0.320 4.617 4.340 -0.072 0.000 0.262 25 Q C -0.140 175.868 176.000 0.013 0.000 0.968 25 Q CA -0.489 55.333 55.803 0.031 0.000 0.877 25 Q CB 1.168 29.946 28.738 0.067 0.000 1.253 25 Q HN 0.348 nan 8.270 nan 0.000 0.448 26 T N 3.657 118.214 114.554 0.005 0.000 2.832 26 T HA 0.471 4.778 4.350 -0.072 0.000 0.296 26 T C -0.241 174.460 174.700 0.003 0.000 0.968 26 T CA -0.089 62.016 62.100 0.007 0.000 1.107 26 T CB 0.236 69.111 68.868 0.012 0.000 0.916 26 T HN 0.336 nan 8.240 nan 0.000 0.517 27 L N 3.206 124.437 121.223 0.013 0.000 2.424 27 L HA 0.452 4.748 4.340 -0.072 0.000 0.258 27 L C -0.216 176.674 176.870 0.035 0.000 0.995 27 L CA -0.989 53.858 54.840 0.012 0.000 0.821 27 L CB 2.335 44.400 42.059 0.010 0.000 1.383 27 L HN 0.566 nan 8.230 nan 0.000 0.410 28 N N 2.457 121.160 118.700 0.005 0.000 2.426 28 N HA 0.545 5.242 4.740 -0.072 0.000 0.275 28 N C -1.240 174.330 175.510 0.100 0.000 1.019 28 N CA -0.602 52.450 53.050 0.002 0.000 0.941 28 N CB 1.446 39.706 38.487 -0.378 0.000 1.123 28 N HN 0.238 nan 8.380 nan 0.000 0.486 29 I N 3.226 123.894 120.570 0.164 0.000 2.410 29 I HA 0.183 4.310 4.170 -0.072 0.000 0.286 29 I C -0.111 176.038 176.117 0.053 0.000 1.009 29 I CA -0.806 60.578 61.300 0.140 0.000 1.111 29 I CB 1.260 39.333 38.000 0.122 0.000 1.262 29 I HN 0.456 nan 8.210 nan 0.000 0.443 30 L N 7.799 128.923 121.223 -0.166 0.000 2.601 30 L HA 0.041 4.338 4.340 -0.072 0.000 0.277 30 L C -0.074 176.642 176.870 -0.258 0.000 1.219 30 L CA 0.520 55.090 54.840 -0.451 0.000 0.915 30 L CB 0.515 41.819 42.059 -1.258 0.000 1.160 30 L HN 0.344 nan 8.230 nan 0.000 0.494 31 V N 5.381 125.187 119.914 -0.180 0.000 2.405 31 V HA 0.170 4.247 4.120 -0.072 0.000 0.264 31 V C -0.179 175.813 176.094 -0.170 0.000 1.048 31 V CA -0.142 62.056 62.300 -0.171 0.000 0.966 31 V CB 0.779 32.515 31.823 -0.145 0.000 1.015 31 V HN 0.801 nan 8.190 nan 0.000 0.477 32 D N 3.181 123.488 120.400 -0.155 0.000 2.469 32 D HA 0.265 4.862 4.640 -0.072 0.000 0.251 32 D C 1.053 177.319 176.300 -0.057 0.000 1.173 32 D CA -0.213 53.731 54.000 -0.093 0.000 0.882 32 D CB 1.733 42.495 40.800 -0.063 0.000 1.129 32 D HN 0.566 nan 8.370 nan 0.000 0.549 33 T N -0.110 114.409 114.554 -0.058 0.000 3.148 33 T HA 0.145 4.452 4.350 -0.072 0.000 0.253 33 T C 1.592 176.414 174.700 0.204 0.000 1.134 33 T CA 0.216 62.328 62.100 0.019 0.000 1.051 33 T CB 0.218 68.968 68.868 -0.197 0.000 0.959 33 T HN 0.306 nan 8.240 nan 0.000 0.525 34 G N 1.038 109.937 108.800 0.165 0.000 3.141 34 G HA2 0.417 4.334 3.960 -0.072 0.000 0.218 34 G HA3 0.417 4.334 3.960 -0.072 0.000 0.218 34 G C 0.309 175.362 174.900 0.255 0.000 1.170 34 G CA 0.127 45.375 45.100 0.247 0.000 0.769 34 G HN 0.793 nan 8.290 nan 0.000 0.546 35 S N -2.163 113.638 115.700 0.169 0.000 2.656 35 S HA 0.602 5.029 4.470 -0.072 0.000 0.273 35 S C -0.117 174.535 174.600 0.087 0.000 1.168 35 S CA -0.233 58.050 58.200 0.140 0.000 0.817 35 S CB 1.679 65.075 63.200 0.327 0.000 1.146 35 S HN -0.020 nan 8.310 nan 0.000 0.475 36 S N 0.163 115.907 115.700 0.073 0.000 2.819 36 S HA 0.376 4.803 4.470 -0.072 0.000 0.249 36 S C -0.542 174.147 174.600 0.148 0.000 1.030 36 S CA -0.483 57.765 58.200 0.080 0.000 1.052 36 S CB -0.418 62.803 63.200 0.034 0.000 1.017 36 S HN 0.677 nan 8.310 nan 0.000 0.576 37 N N 1.405 120.227 118.700 0.203 0.000 2.399 37 N HA 0.483 5.179 4.740 -0.072 0.000 0.295 37 N C -1.298 174.429 175.510 0.362 0.000 1.048 37 N CA -0.451 52.766 53.050 0.279 0.000 0.886 37 N CB 1.076 39.755 38.487 0.319 0.000 1.185 37 N HN 0.307 nan 8.380 nan 0.000 0.487 38 F N 2.127 122.168 119.950 0.152 0.000 2.405 38 F HA 0.692 5.176 4.527 -0.072 0.000 0.355 38 F C -0.424 175.402 175.800 0.044 0.000 1.121 38 F CA -0.605 57.441 58.000 0.075 0.000 1.112 38 F CB 0.432 39.467 39.000 0.058 0.000 1.126 38 F HN 0.467 nan 8.300 nan 0.000 0.481 39 A N 5.631 128.259 122.820 -0.320 0.000 2.549 39 A HA 0.728 5.005 4.320 -0.072 0.000 0.297 39 A C -1.564 175.712 177.584 -0.513 0.000 1.061 39 A CA -0.536 51.168 52.037 -0.555 0.000 0.690 39 A CB 1.674 20.177 19.000 -0.827 0.000 1.287 39 A HN 1.039 nan 8.150 nan 0.000 0.402 40 V N -0.496 119.143 119.914 -0.458 0.000 2.789 40 V HA 0.885 4.961 4.120 -0.072 0.000 0.311 40 V C 0.488 176.555 176.094 -0.045 0.000 1.073 40 V CA -0.308 61.875 62.300 -0.195 0.000 0.921 40 V CB 1.109 32.783 31.823 -0.249 0.000 1.009 40 V HN 1.970 nan 8.190 nan 0.000 0.426 41 G N 2.309 111.185 108.800 0.127 0.000 2.093 41 G HA2 0.426 4.342 3.960 -0.072 0.000 0.250 41 G HA3 0.426 4.342 3.960 -0.072 0.000 0.250 41 G C 0.598 175.562 174.900 0.107 0.000 1.056 41 G CA 0.410 45.559 45.100 0.081 0.000 0.916 41 G HN 2.119 nan 8.290 nan 0.000 0.421 42 A N 1.694 124.538 122.820 0.040 0.000 2.630 42 A HA 0.782 5.058 4.320 -0.072 0.000 0.287 42 A C 0.618 178.082 177.584 -0.201 0.000 1.040 42 A CA 0.831 52.906 52.037 0.064 0.000 0.971 42 A CB 0.219 19.243 19.000 0.040 0.000 1.241 42 A HN 2.085 nan 8.150 nan 0.000 0.558 43 A N 0.567 123.087 122.820 -0.500 0.000 2.574 43 A HA 0.761 5.037 4.320 -0.072 0.000 0.297 43 A C -3.265 173.816 177.584 -0.839 0.000 1.062 43 A CA -1.402 50.207 52.037 -0.714 0.000 0.686 43 A CB 0.899 19.726 19.000 -0.288 0.000 1.285 43 A HN 0.029 nan 8.150 nan 0.000 0.403 44 P HA 0.135 nan 4.420 nan 0.000 0.266 44 P C -0.840 176.352 177.300 -0.181 0.000 1.186 44 P CA 0.754 63.617 63.100 -0.395 0.000 0.767 44 P CB 0.231 31.807 31.700 -0.207 0.000 0.820 45 H N 3.309 122.250 119.070 -0.214 0.000 3.086 45 H HA 0.157 4.670 4.556 -0.072 0.000 0.353 45 H C -2.073 173.130 175.328 -0.208 0.000 1.134 45 H CA -1.524 54.401 56.048 -0.205 0.000 1.248 45 H CB 2.189 31.823 29.762 -0.214 0.000 1.878 45 H HN 0.112 nan 8.280 nan 0.000 0.527 46 P HA -0.111 nan 4.420 nan 0.000 0.218 46 P C 1.063 178.427 177.300 0.106 0.000 1.146 46 P CA 1.270 64.253 63.100 -0.195 0.000 0.813 46 P CB -0.015 31.432 31.700 -0.422 0.000 0.778 47 F N -1.423 118.615 119.950 0.148 0.000 2.727 47 F HA 0.199 4.684 4.527 -0.071 0.000 0.302 47 F C 1.274 176.822 175.800 -0.421 0.000 1.097 47 F CA -0.618 57.311 58.000 -0.119 0.000 1.330 47 F CB 0.359 39.332 39.000 -0.044 0.000 1.084 47 F HN -0.238 nan 8.300 nan 0.000 0.578 48 L N 0.755 121.847 121.223 -0.218 0.000 2.295 48 L HA 0.268 4.564 4.340 -0.072 0.000 0.285 48 L C 0.886 177.555 176.870 -0.336 0.000 1.035 48 L CA -0.552 54.067 54.840 -0.369 0.000 0.806 48 L CB 1.147 43.002 42.059 -0.339 0.000 1.214 48 L HN 0.118 nan 8.230 nan 0.000 0.426 49 H N 2.962 121.987 119.070 -0.075 0.000 2.582 49 H HA 0.174 4.687 4.556 -0.072 0.000 0.269 49 H C 0.225 175.522 175.328 -0.052 0.000 0.962 49 H CA 0.267 56.285 56.048 -0.050 0.000 1.230 49 H CB 0.635 30.358 29.762 -0.067 0.000 1.445 49 H HN 0.557 nan 8.280 nan 0.000 0.528 50 R N -0.303 120.207 120.500 0.016 0.000 2.795 50 R HA 0.429 4.725 4.340 -0.072 0.000 0.268 50 R C -1.660 174.649 176.300 0.014 0.000 1.041 50 R CA -0.975 55.094 56.100 -0.052 0.000 0.927 50 R CB 1.901 32.149 30.300 -0.087 0.000 1.235 50 R HN 0.010 nan 8.270 nan 0.000 0.463 51 Y N -2.726 117.543 120.300 -0.051 0.000 2.624 51 Y HA 0.424 4.931 4.550 -0.072 0.000 0.334 51 Y C -1.365 174.562 175.900 0.045 0.000 1.155 51 Y CA -1.725 56.352 58.100 -0.038 0.000 1.046 51 Y CB 0.474 38.892 38.460 -0.070 0.000 1.316 51 Y HN 0.570 nan 8.280 nan 0.000 0.457 52 Y N 2.960 123.301 120.300 0.067 0.000 2.805 52 Y HA 0.143 4.650 4.550 -0.072 0.000 0.331 52 Y C -0.334 175.595 175.900 0.048 0.000 1.241 52 Y CA -0.101 58.000 58.100 0.001 0.000 1.546 52 Y CB 0.598 39.038 38.460 -0.035 0.000 1.248 52 Y HN 0.728 nan 8.280 nan 0.000 0.559 53 Q N 7.249 126.987 119.800 -0.104 0.000 2.506 53 Q HA 0.266 4.563 4.340 -0.072 0.000 0.242 53 Q C 0.929 176.622 176.000 -0.512 0.000 1.060 53 Q CA -0.461 55.191 55.803 -0.253 0.000 0.826 53 Q CB 0.985 29.630 28.738 -0.155 0.000 1.169 53 Q HN 0.773 nan 8.270 nan 0.000 0.521 54 R N 1.046 121.041 120.500 -0.843 0.000 2.096 54 R HA -0.205 4.092 4.340 -0.072 0.000 0.235 54 R C 2.192 178.201 176.300 -0.484 0.000 1.127 54 R CA 1.508 56.996 56.100 -1.021 0.000 0.968 54 R CB 0.061 29.523 30.300 -1.395 0.000 0.861 54 R HN 0.594 nan 8.270 nan 0.000 0.440 55 Q N 1.310 120.928 119.800 -0.303 0.000 2.234 55 Q HA -0.164 4.133 4.340 -0.072 0.000 0.206 55 Q C 1.654 177.606 176.000 -0.080 0.000 0.980 55 Q CA 1.541 57.263 55.803 -0.135 0.000 0.869 55 Q CB -0.301 28.382 28.738 -0.093 0.000 0.912 55 Q HN 0.445 nan 8.270 nan 0.000 0.436 56 L N 1.128 122.295 121.223 -0.094 0.000 2.599 56 L HA 0.181 4.478 4.340 -0.072 0.000 0.230 56 L C 1.046 177.918 176.870 0.003 0.000 1.141 56 L CA 0.014 54.830 54.840 -0.040 0.000 0.877 56 L CB 0.046 42.079 42.059 -0.043 0.000 1.009 56 L HN 0.016 nan 8.230 nan 0.000 0.447 57 S N -0.484 115.225 115.700 0.016 0.000 2.456 57 S HA 0.222 4.649 4.470 -0.072 0.000 0.316 57 S C 1.136 175.808 174.600 0.121 0.000 1.089 57 S CA -0.497 57.761 58.200 0.097 0.000 1.101 57 S CB 1.395 64.707 63.200 0.187 0.000 0.995 57 S HN 0.292 nan 8.310 nan 0.000 0.468 58 S N 2.906 118.665 115.700 0.097 0.000 2.489 58 S HA -0.071 4.356 4.470 -0.072 0.000 0.228 58 S C 1.426 176.085 174.600 0.099 0.000 0.995 58 S CA 1.005 59.256 58.200 0.085 0.000 0.934 58 S CB -0.648 62.587 63.200 0.057 0.000 0.771 58 S HN 0.845 nan 8.310 nan 0.000 0.522 59 T N -2.497 112.132 114.554 0.125 0.000 3.086 59 T HA 0.214 4.521 4.350 -0.072 0.000 0.250 59 T C 0.273 175.061 174.700 0.146 0.000 1.074 59 T CA -0.551 61.617 62.100 0.112 0.000 0.988 59 T CB -0.706 68.221 68.868 0.097 0.000 0.988 59 T HN 0.387 nan 8.240 nan 0.000 0.530 60 Y N 3.412 123.761 120.300 0.083 0.000 2.632 60 Y HA 0.327 4.833 4.550 -0.072 0.000 0.329 60 Y C 0.238 176.175 175.900 0.061 0.000 1.174 60 Y CA -0.909 57.247 58.100 0.093 0.000 1.469 60 Y CB 0.248 38.748 38.460 0.067 0.000 1.242 60 Y HN 0.073 nan 8.280 nan 0.000 0.540 61 R N 4.668 124.726 120.500 -0.737 0.000 2.494 61 R HA 0.203 4.500 4.340 -0.072 0.000 0.305 61 R C -1.224 174.500 176.300 -0.961 0.000 0.959 61 R CA -1.088 54.614 56.100 -0.662 0.000 0.864 61 R CB 1.199 31.334 30.300 -0.275 0.000 1.159 61 R HN 0.632 nan 8.270 nan 0.000 0.446 62 D N 2.584 122.619 120.400 -0.609 0.000 2.304 62 D HA 0.086 4.683 4.640 -0.072 0.000 0.250 62 D C 0.553 176.778 176.300 -0.125 0.000 1.107 62 D CA -0.027 53.814 54.000 -0.265 0.000 0.885 62 D CB 1.319 42.103 40.800 -0.028 0.000 1.192 62 D HN 0.449 nan 8.370 nan 0.000 0.436 63 L N 3.280 124.479 121.223 -0.041 0.000 2.554 63 L HA 0.195 4.492 4.340 -0.072 0.000 0.225 63 L C 0.732 177.613 176.870 0.018 0.000 1.104 63 L CA -0.085 54.751 54.840 -0.007 0.000 0.866 63 L CB 0.049 42.119 42.059 0.019 0.000 1.047 63 L HN 0.436 nan 8.230 nan 0.000 0.468 64 R N 0.777 121.298 120.500 0.034 0.000 3.332 64 R HA -0.175 4.121 4.340 -0.072 0.000 0.263 64 R C -0.226 176.099 176.300 0.042 0.000 1.053 64 R CA 0.490 56.614 56.100 0.039 0.000 0.705 64 R CB -1.918 28.396 30.300 0.024 0.000 1.166 64 R HN 0.234 nan 8.270 nan 0.000 0.427 65 K N -0.220 120.214 120.400 0.057 0.000 2.550 65 K HA 0.427 4.704 4.320 -0.072 0.000 0.252 65 K C 0.025 176.672 176.600 0.077 0.000 0.943 65 K CA -0.016 56.306 56.287 0.058 0.000 0.806 65 K CB 1.879 34.412 32.500 0.055 0.000 1.289 65 K HN 0.218 nan 8.250 nan 0.000 0.435 66 G N 1.217 110.060 108.800 0.072 0.000 2.537 66 G HA2 0.533 4.450 3.960 -0.072 0.000 0.273 66 G HA3 0.533 4.450 3.960 -0.072 0.000 0.273 66 G C -1.180 173.781 174.900 0.100 0.000 1.189 66 G CA -0.402 44.752 45.100 0.090 0.000 0.881 66 G HN 0.409 nan 8.290 nan 0.000 0.535 67 V N 0.351 120.345 119.914 0.133 0.000 3.048 67 V HA 0.692 4.769 4.120 -0.072 0.000 0.303 67 V C -2.025 174.118 176.094 0.082 0.000 1.214 67 V CA -0.959 61.403 62.300 0.104 0.000 0.984 67 V CB 2.056 33.956 31.823 0.128 0.000 1.054 67 V HN 0.890 nan 8.190 nan 0.000 0.430 68 Y N 4.885 125.062 120.300 -0.206 0.000 2.425 68 Y HA 0.816 5.323 4.550 -0.072 0.000 0.344 68 Y C -1.330 174.186 175.900 -0.640 0.000 0.969 68 Y CA -0.781 57.099 58.100 -0.367 0.000 1.052 68 Y CB 2.253 40.579 38.460 -0.222 0.000 1.215 68 Y HN 0.450 nan 8.280 nan 0.000 0.451 69 V N 8.490 127.252 119.914 -1.920 0.000 2.443 69 V HA 0.469 4.545 4.120 -0.072 0.000 0.293 69 V C -2.524 172.472 176.094 -1.829 0.000 1.021 69 V CA -1.711 59.500 62.300 -1.816 0.000 0.848 69 V CB 1.633 32.455 31.823 -1.670 0.000 0.998 69 V HN 0.689 nan 8.190 nan 0.000 0.424 70 P HA 0.557 nan 4.420 nan 0.000 0.292 70 P C -1.655 175.254 177.300 -0.652 0.000 1.283 70 P CA -0.311 62.346 63.100 -0.738 0.000 0.835 70 P CB 1.360 32.891 31.700 -0.281 0.000 1.017 71 Y N -0.885 119.352 120.300 -0.105 0.000 2.790 71 Y HA 0.328 4.835 4.550 -0.072 0.000 0.323 71 Y C 2.203 178.115 175.900 0.019 0.000 1.230 71 Y CA -0.615 57.478 58.100 -0.011 0.000 1.121 71 Y CB 0.210 38.709 38.460 0.064 0.000 1.328 71 Y HN 0.126 nan 8.280 nan 0.000 0.514 72 T N -0.638 114.050 114.554 0.223 0.000 2.746 72 T HA -0.215 4.092 4.350 -0.072 0.000 0.267 72 T C 1.518 176.289 174.700 0.119 0.000 1.039 72 T CA 2.082 64.252 62.100 0.118 0.000 1.142 72 T CB -0.118 68.792 68.868 0.070 0.000 0.866 72 T HN 0.604 nan 8.240 nan 0.000 0.444 73 Q N -0.018 119.872 119.800 0.149 0.000 2.373 73 Q HA 0.315 4.612 4.340 -0.072 0.000 0.210 73 Q C 0.823 176.921 176.000 0.163 0.000 0.913 73 Q CA 0.442 56.318 55.803 0.121 0.000 0.911 73 Q CB 0.509 29.297 28.738 0.083 0.000 1.040 73 Q HN 0.512 nan 8.270 nan 0.000 0.521 74 G N -0.155 108.793 108.800 0.245 0.000 2.427 74 G HA2 0.423 4.340 3.960 -0.072 0.000 0.306 74 G HA3 0.423 4.340 3.960 -0.072 0.000 0.306 74 G C -1.914 173.196 174.900 0.350 0.000 1.280 74 G CA -0.640 44.627 45.100 0.278 0.000 0.837 74 G HN 0.143 nan 8.290 nan 0.000 0.482 75 K N -1.055 119.511 120.400 0.277 0.000 2.575 75 K HA 0.693 4.970 4.320 -0.072 0.000 0.279 75 K C -1.222 175.378 176.600 -0.000 0.000 0.969 75 K CA -1.114 55.188 56.287 0.025 0.000 0.868 75 K CB 2.250 34.766 32.500 0.027 0.000 1.457 75 K HN 1.013 nan 8.250 nan 0.000 0.426 76 W N 0.593 121.736 121.300 -0.262 0.000 3.062 76 W HA 0.581 5.198 4.660 -0.072 0.000 0.336 76 W C -1.415 175.033 176.519 -0.118 0.000 1.224 76 W CA -0.749 56.451 57.345 -0.242 0.000 1.159 76 W CB 1.091 30.228 29.460 -0.538 0.000 1.454 76 W HN 0.884 nan 8.180 nan 0.000 0.569 77 E N 1.020 121.461 120.200 0.401 0.000 2.369 77 E HA 0.850 5.157 4.350 -0.072 0.000 0.270 77 E C -0.482 176.394 176.600 0.460 0.000 0.909 77 E CA -0.915 55.713 56.400 0.379 0.000 0.775 77 E CB 2.757 32.616 29.700 0.265 0.000 1.270 77 E HN 0.756 nan 8.360 nan 0.000 0.445 78 G N 0.790 109.830 108.800 0.400 0.000 2.578 78 G HA2 0.340 4.257 3.960 -0.072 0.000 0.302 78 G HA3 0.340 4.257 3.960 -0.072 0.000 0.302 78 G C -1.538 173.480 174.900 0.197 0.000 1.243 78 G CA -0.809 44.443 45.100 0.252 0.000 0.843 78 G HN 0.488 nan 8.290 nan 0.000 0.486 79 E N -0.010 120.278 120.200 0.147 0.000 2.176 79 E HA 0.503 4.810 4.350 -0.072 0.000 0.267 79 E C -0.645 176.050 176.600 0.159 0.000 0.893 79 E CA -0.513 55.969 56.400 0.137 0.000 0.761 79 E CB 2.604 32.372 29.700 0.112 0.000 1.133 79 E HN 0.285 nan 8.360 nan 0.000 0.409 80 L N 2.343 123.658 121.223 0.152 0.000 2.380 80 L HA 0.533 4.829 4.340 -0.072 0.000 0.273 80 L C 0.660 177.623 176.870 0.155 0.000 1.138 80 L CA 0.087 55.017 54.840 0.150 0.000 0.832 80 L CB 0.773 42.905 42.059 0.121 0.000 1.124 80 L HN 0.647 nan 8.230 nan 0.000 0.454 81 G N 0.614 109.520 108.800 0.176 0.000 2.682 81 G HA2 0.646 4.563 3.960 -0.072 0.000 0.290 81 G HA3 0.646 4.563 3.960 -0.072 0.000 0.290 81 G C -1.108 173.857 174.900 0.109 0.000 1.425 81 G CA -0.289 44.893 45.100 0.137 0.000 0.807 81 G HN 0.525 nan 8.290 nan 0.000 0.482 82 T N -1.938 112.620 114.554 0.007 0.000 2.930 82 T HA 0.788 5.095 4.350 -0.072 0.000 0.290 82 T C -1.216 173.564 174.700 0.135 0.000 1.052 82 T CA -0.628 61.519 62.100 0.078 0.000 1.017 82 T CB 2.779 71.668 68.868 0.034 0.000 1.137 82 T HN 0.601 nan 8.240 nan 0.000 0.511 83 D N -0.504 120.003 120.400 0.179 0.000 2.725 83 D HA 0.321 4.918 4.640 -0.072 0.000 0.292 83 D C -1.229 175.168 176.300 0.162 0.000 1.288 83 D CA -0.641 53.483 54.000 0.208 0.000 0.784 83 D CB 1.530 42.534 40.800 0.340 0.000 1.308 83 D HN 0.669 nan 8.370 nan 0.000 0.429 84 L N 0.983 122.292 121.223 0.142 0.000 2.326 84 L HA 0.601 4.897 4.340 -0.072 0.000 0.278 84 L C -0.259 176.686 176.870 0.124 0.000 1.092 84 L CA -0.700 54.206 54.840 0.110 0.000 0.810 84 L CB 1.387 43.495 42.059 0.082 0.000 1.153 84 L HN 0.113 nan 8.230 nan 0.000 0.439 85 V N 1.670 121.665 119.914 0.135 0.000 2.789 85 V HA 0.645 4.721 4.120 -0.072 0.000 0.311 85 V C -0.265 175.900 176.094 0.118 0.000 1.073 85 V CA -0.512 61.880 62.300 0.152 0.000 0.921 85 V CB 2.071 34.053 31.823 0.265 0.000 1.009 85 V HN 0.898 nan 8.190 nan 0.000 0.426 86 S N 3.922 119.663 115.700 0.069 0.000 2.618 86 S HA 0.800 5.226 4.470 -0.072 0.000 0.277 86 S C -1.256 173.350 174.600 0.010 0.000 1.138 86 S CA -0.752 57.477 58.200 0.047 0.000 0.844 86 S CB 2.040 65.253 63.200 0.023 0.000 1.127 86 S HN 0.550 nan 8.310 nan 0.000 0.474 87 I N 2.414 122.987 120.570 0.005 0.000 2.437 87 I HA 0.342 4.469 4.170 -0.072 0.000 0.279 87 I C -1.992 174.091 176.117 -0.057 0.000 1.028 87 I CA -2.418 58.868 61.300 -0.024 0.000 1.142 87 I CB 1.939 39.938 38.000 -0.001 0.000 1.266 87 I HN 0.477 nan 8.210 nan 0.000 0.461 88 P HA -0.190 nan 4.420 nan 0.000 0.216 88 P C 0.461 177.499 177.300 -0.437 0.000 1.157 88 P CA 1.603 64.521 63.100 -0.303 0.000 0.880 88 P CB 0.041 31.494 31.700 -0.413 0.000 0.791 89 H N -0.914 118.173 119.070 0.030 0.000 2.498 89 H HA 0.558 5.071 4.556 -0.071 0.000 0.239 89 H C 0.947 176.296 175.328 0.035 0.000 1.586 89 H CA 0.012 56.079 56.048 0.032 0.000 1.164 89 H CB -0.225 29.556 29.762 0.032 0.000 1.597 89 H HN 0.121 nan 8.280 nan 0.000 0.516 90 G N 1.007 109.849 108.800 0.071 0.000 3.021 90 G HA2 0.347 4.264 3.960 -0.072 0.000 0.290 90 G HA3 0.347 4.264 3.960 -0.072 0.000 0.290 90 G C -2.751 172.182 174.900 0.057 0.000 1.291 90 G CA -1.247 43.895 45.100 0.071 0.000 0.834 90 G HN -0.021 nan 8.290 nan 0.000 0.564 91 P HA 0.162 nan 4.420 nan 0.000 0.272 91 P C -0.711 176.602 177.300 0.021 0.000 1.240 91 P CA -0.350 62.774 63.100 0.040 0.000 0.791 91 P CB 0.899 32.618 31.700 0.032 0.000 0.978 92 N N 0.977 119.688 118.700 0.018 0.000 3.245 92 N HA 0.253 4.950 4.740 -0.072 0.000 0.296 92 N C -0.693 174.819 175.510 0.004 0.000 1.254 92 N CA -0.257 52.798 53.050 0.010 0.000 1.190 92 N CB -0.996 37.499 38.487 0.014 0.000 1.460 92 N HN 0.215 nan 8.380 nan 0.000 0.538 93 V N -1.742 118.171 119.914 -0.002 0.000 3.147 93 V HA 0.714 4.790 4.120 -0.072 0.000 0.306 93 V C -0.257 175.833 176.094 -0.007 0.000 1.209 93 V CA -0.861 61.431 62.300 -0.013 0.000 1.023 93 V CB 1.769 33.569 31.823 -0.039 0.000 1.059 93 V HN 0.109 nan 8.190 nan 0.000 0.435 94 T N 2.223 116.770 114.554 -0.013 0.000 2.848 94 T HA 0.772 5.079 4.350 -0.072 0.000 0.285 94 T C -0.422 174.266 174.700 -0.021 0.000 0.995 94 T CA -0.421 61.681 62.100 0.002 0.000 0.970 94 T CB 1.491 70.367 68.868 0.012 0.000 0.976 94 T HN 1.486 nan 8.240 nan 0.000 0.441 95 V N 1.058 120.963 119.914 -0.014 0.000 2.864 95 V HA 0.712 4.789 4.120 -0.072 0.000 0.314 95 V C -0.219 175.878 176.094 0.004 0.000 1.073 95 V CA -1.496 60.771 62.300 -0.056 0.000 0.956 95 V CB 1.868 33.582 31.823 -0.182 0.000 1.023 95 V HN 0.849 nan 8.190 nan 0.000 0.435 96 R N 2.063 122.558 120.500 -0.007 0.000 2.265 96 R HA 0.762 5.058 4.340 -0.072 0.000 0.314 96 R C -0.308 176.016 176.300 0.040 0.000 1.053 96 R CA 0.294 56.415 56.100 0.034 0.000 0.931 96 R CB 0.943 31.257 30.300 0.023 0.000 1.024 96 R HN 1.210 nan 8.270 nan 0.000 0.457 97 A N 4.181 127.074 122.820 0.121 0.000 2.454 97 A HA 0.396 4.673 4.320 -0.072 0.000 0.302 97 A C -1.077 176.640 177.584 0.221 0.000 1.079 97 A CA -1.079 51.065 52.037 0.177 0.000 0.731 97 A CB 1.313 20.509 19.000 0.328 0.000 1.299 97 A HN 0.800 nan 8.150 nan 0.000 0.413 98 N N 0.760 119.589 118.700 0.214 0.000 2.454 98 N HA 0.293 4.990 4.740 -0.072 0.000 0.260 98 N C -0.765 174.912 175.510 0.279 0.000 1.218 98 N CA 0.822 53.999 53.050 0.212 0.000 0.904 98 N CB 0.368 38.963 38.487 0.180 0.000 1.065 98 N HN 0.528 nan 8.380 nan 0.000 0.462 99 I N 0.595 121.268 120.570 0.171 0.000 2.569 99 I HA 0.363 4.490 4.170 -0.072 0.000 0.290 99 I C -0.361 175.775 176.117 0.032 0.000 1.088 99 I CA -1.104 60.192 61.300 -0.006 0.000 1.047 99 I CB 2.015 39.972 38.000 -0.071 0.000 1.237 99 I HN 0.343 nan 8.210 nan 0.000 0.421 100 A N 4.630 127.410 122.820 -0.066 0.000 2.252 100 A HA 0.782 5.059 4.320 -0.072 0.000 0.309 100 A C 0.199 177.697 177.584 -0.143 0.000 1.285 100 A CA -0.491 51.537 52.037 -0.014 0.000 0.900 100 A CB 0.725 19.778 19.000 0.088 0.000 1.157 100 A HN 0.830 nan 8.150 nan 0.000 0.536 101 A N 3.948 126.772 122.820 0.006 0.000 2.410 101 A HA 0.506 4.782 4.320 -0.072 0.000 0.292 101 A C 0.155 177.698 177.584 -0.068 0.000 1.232 101 A CA -0.238 51.802 52.037 0.005 0.000 0.893 101 A CB -0.540 18.488 19.000 0.046 0.000 1.131 101 A HN 0.767 nan 8.150 nan 0.000 0.530 102 I N 3.469 123.933 120.570 -0.176 0.000 2.517 102 I HA 0.046 4.172 4.170 -0.072 0.000 0.285 102 I C 1.550 177.672 176.117 0.007 0.000 1.106 102 I CA 0.456 61.664 61.300 -0.153 0.000 1.402 102 I CB 0.961 38.794 38.000 -0.277 0.000 1.399 102 I HN 0.853 nan 8.210 nan 0.000 0.535 103 T N 1.346 115.939 114.554 0.065 0.000 2.969 103 T HA 0.219 4.526 4.350 -0.072 0.000 0.250 103 T C 0.287 175.038 174.700 0.085 0.000 1.021 103 T CA -0.232 61.897 62.100 0.049 0.000 1.003 103 T CB 0.198 69.085 68.868 0.032 0.000 1.040 103 T HN 0.710 nan 8.240 nan 0.000 0.492 104 E N 0.775 121.062 120.200 0.144 0.000 2.445 104 E HA 0.651 4.958 4.350 -0.072 0.000 0.279 104 E C -1.433 175.297 176.600 0.216 0.000 1.018 104 E CA -1.184 55.319 56.400 0.171 0.000 0.816 104 E CB 1.782 31.553 29.700 0.118 0.000 1.356 104 E HN 0.236 nan 8.360 nan 0.000 0.462 105 S N 0.196 116.031 115.700 0.225 0.000 2.587 105 S HA 0.569 4.996 4.470 -0.072 0.000 0.269 105 S C -1.832 172.900 174.600 0.220 0.000 1.154 105 S CA -0.979 57.349 58.200 0.214 0.000 0.824 105 S CB 1.839 65.115 63.200 0.126 0.000 1.118 105 S HN 0.615 nan 8.310 nan 0.000 0.462 106 D N 0.340 120.869 120.400 0.214 0.000 2.602 106 D HA 0.395 4.992 4.640 -0.072 0.000 0.245 106 D C -0.770 175.661 176.300 0.218 0.000 1.325 106 D CA -0.381 53.735 54.000 0.194 0.000 0.952 106 D CB 0.719 41.611 40.800 0.155 0.000 1.317 106 D HN 0.733 nan 8.370 nan 0.000 0.577 107 K N 2.095 122.627 120.400 0.221 0.000 3.069 107 K HA -0.260 4.017 4.320 -0.072 0.000 0.267 107 K C 0.243 176.982 176.600 0.231 0.000 1.082 107 K CA 0.602 57.019 56.287 0.215 0.000 0.782 107 K CB -1.404 31.199 32.500 0.172 0.000 1.230 107 K HN 0.436 nan 8.250 nan 0.000 0.488 108 F N 0.376 120.347 119.950 0.034 0.000 2.208 108 F HA 0.220 4.704 4.527 -0.071 0.000 0.282 108 F C 0.793 176.548 175.800 -0.075 0.000 1.071 108 F CA 0.278 58.237 58.000 -0.067 0.000 1.228 108 F CB 0.219 39.088 39.000 -0.219 0.000 1.088 108 F HN -0.041 nan 8.300 nan 0.000 0.512 109 F N 1.958 121.887 119.950 -0.035 0.000 2.518 109 F HA 0.234 4.718 4.527 -0.072 0.000 0.359 109 F C 0.100 175.779 175.800 -0.202 0.000 1.118 109 F CA -0.185 57.590 58.000 -0.374 0.000 1.287 109 F CB 0.199 38.957 39.000 -0.404 0.000 1.132 109 F HN -0.233 nan 8.300 nan 0.000 0.587 110 I N 2.650 123.015 120.570 -0.342 0.000 2.354 110 I HA 0.137 4.264 4.170 -0.072 0.000 0.292 110 I C -0.147 175.651 176.117 -0.533 0.000 0.989 110 I CA -0.944 60.161 61.300 -0.325 0.000 1.188 110 I CB 1.321 39.175 38.000 -0.243 0.000 1.342 110 I HN 0.503 nan 8.210 nan 0.000 0.457 111 N N 4.627 122.787 118.700 -0.899 0.000 2.434 111 N HA 0.134 4.831 4.740 -0.072 0.000 0.268 111 N C 0.860 176.077 175.510 -0.489 0.000 1.256 111 N CA 1.466 53.880 53.050 -1.059 0.000 0.914 111 N CB 0.618 38.191 38.487 -1.525 0.000 1.088 111 N HN 0.884 nan 8.380 nan 0.000 0.478 112 G N 1.785 110.387 108.800 -0.329 0.000 2.175 112 G HA2 -0.312 3.604 3.960 -0.072 0.000 0.244 112 G HA3 -0.312 3.604 3.960 -0.072 0.000 0.244 112 G C 0.969 175.775 174.900 -0.156 0.000 0.982 112 G CA 0.751 45.750 45.100 -0.168 0.000 0.641 112 G HN 0.849 nan 8.290 nan 0.000 0.527 113 S N -0.077 115.460 115.700 -0.272 0.000 2.461 113 S HA 0.083 4.510 4.470 -0.072 0.000 0.228 113 S C 1.323 175.828 174.600 -0.157 0.000 1.005 113 S CA 1.337 59.403 58.200 -0.223 0.000 0.942 113 S CB -0.156 62.759 63.200 -0.474 0.000 0.776 113 S HN 1.576 nan 8.310 nan 0.000 0.514 114 N N 0.364 118.897 118.700 -0.279 0.000 2.925 114 N HA -0.113 4.584 4.740 -0.072 0.000 0.244 114 N C -0.439 174.782 175.510 -0.483 0.000 1.000 114 N CA 1.366 54.254 53.050 -0.271 0.000 0.895 114 N CB -1.800 36.617 38.487 -0.118 0.000 1.119 114 N HN 0.880 nan 8.380 nan 0.000 0.569 115 W N -0.600 120.480 121.300 -0.366 0.000 2.689 115 W HA 0.713 5.329 4.660 -0.072 0.000 0.340 115 W C 0.012 176.440 176.519 -0.152 0.000 1.060 115 W CA -0.649 56.494 57.345 -0.336 0.000 1.218 115 W CB 0.673 30.011 29.460 -0.203 0.000 1.410 115 W HN -0.055 nan 8.180 nan 0.000 0.528 116 E N 1.356 121.671 120.200 0.192 0.000 2.630 116 E HA 0.362 4.669 4.350 -0.072 0.000 0.218 116 E C 0.504 177.309 176.600 0.341 0.000 0.977 116 E CA 0.007 56.448 56.400 0.068 0.000 1.038 116 E CB 1.393 31.065 29.700 -0.046 0.000 1.051 116 E HN 0.662 nan 8.360 nan 0.000 0.487 117 G N 0.118 109.249 108.800 0.551 0.000 2.548 117 G HA2 0.590 4.507 3.960 -0.072 0.000 0.301 117 G HA3 0.590 4.507 3.960 -0.072 0.000 0.301 117 G C -1.814 173.269 174.900 0.305 0.000 1.349 117 G CA -0.683 44.654 45.100 0.394 0.000 0.792 117 G HN 0.060 nan 8.290 nan 0.000 0.481 118 I N -0.305 120.390 120.570 0.207 0.000 2.656 118 I HA 0.630 4.757 4.170 -0.072 0.000 0.292 118 I C -1.751 174.502 176.117 0.226 0.000 1.144 118 I CA -1.120 60.249 61.300 0.116 0.000 1.038 118 I CB 2.058 40.175 38.000 0.194 0.000 1.244 118 I HN 0.482 nan 8.210 nan 0.000 0.420 119 L N 7.744 129.018 121.223 0.085 0.000 2.295 119 L HA 0.672 4.969 4.340 -0.072 0.000 0.281 119 L C 0.016 176.890 176.870 0.008 0.000 1.018 119 L CA -0.013 54.846 54.840 0.031 0.000 0.841 119 L CB 1.146 43.056 42.059 -0.248 0.000 1.218 119 L HN 0.631 nan 8.230 nan 0.000 0.424 120 G N 5.183 114.052 108.800 0.115 0.000 2.349 120 G HA2 0.434 4.351 3.960 -0.072 0.000 0.281 120 G HA3 0.434 4.351 3.960 -0.072 0.000 0.281 120 G C 0.249 175.172 174.900 0.038 0.000 1.182 120 G CA -0.380 44.779 45.100 0.098 0.000 0.899 120 G HN 0.722 nan 8.290 nan 0.000 0.455 121 L N 1.981 123.188 121.223 -0.027 0.000 2.728 121 L HA 0.311 4.608 4.340 -0.072 0.000 0.238 121 L C 1.726 178.605 176.870 0.015 0.000 1.143 121 L CA -0.116 54.670 54.840 -0.090 0.000 0.937 121 L CB 0.111 41.929 42.059 -0.402 0.000 1.225 121 L HN 0.602 nan 8.230 nan 0.000 0.507 122 A N -0.953 121.859 122.820 -0.013 0.000 2.529 122 A HA 0.496 4.773 4.320 -0.072 0.000 0.269 122 A C -0.709 176.699 177.584 -0.293 0.000 1.509 122 A CA -0.100 51.770 52.037 -0.278 0.000 0.857 122 A CB 0.073 18.960 19.000 -0.189 0.000 1.531 122 A HN 0.081 nan 8.150 nan 0.000 0.541 123 Y N -2.089 118.119 120.300 -0.154 0.000 2.374 123 Y HA 0.457 4.964 4.550 -0.072 0.000 0.322 123 Y C 1.617 177.508 175.900 -0.014 0.000 1.275 123 Y CA 0.141 58.212 58.100 -0.049 0.000 1.307 123 Y CB 1.067 39.497 38.460 -0.050 0.000 1.282 123 Y HN 0.632 nan 8.280 nan 0.000 0.509 124 A N 0.215 123.156 122.820 0.202 0.000 2.024 124 A HA -0.205 4.072 4.320 -0.072 0.000 0.220 124 A C 1.937 179.573 177.584 0.086 0.000 1.164 124 A CA 1.825 53.932 52.037 0.117 0.000 0.643 124 A CB -0.702 18.361 19.000 0.105 0.000 0.806 124 A HN 0.949 nan 8.150 nan 0.000 0.451 125 E N -0.064 120.198 120.200 0.104 0.000 2.219 125 E HA -0.185 4.122 4.350 -0.072 0.000 0.198 125 E C 1.420 178.059 176.600 0.065 0.000 0.998 125 E CA 1.501 57.950 56.400 0.082 0.000 0.818 125 E CB -0.195 29.565 29.700 0.100 0.000 0.741 125 E HN 0.872 nan 8.360 nan 0.000 0.477 126 I N -3.125 117.450 120.570 0.009 0.000 3.974 126 I HA 0.396 4.523 4.170 -0.072 0.000 0.334 126 I C 0.444 176.515 176.117 -0.078 0.000 1.437 126 I CA -0.634 60.612 61.300 -0.090 0.000 1.113 126 I CB 0.564 38.334 38.000 -0.384 0.000 1.063 126 I HN -0.157 nan 8.210 nan 0.000 0.400 127 A N 2.206 125.016 122.820 -0.017 0.000 2.462 127 A HA 0.517 4.794 4.320 -0.072 0.000 0.243 127 A C 0.145 177.717 177.584 -0.021 0.000 1.076 127 A CA -0.172 51.865 52.037 0.000 0.000 0.773 127 A CB 0.308 19.335 19.000 0.045 0.000 1.010 127 A HN 0.358 nan 8.150 nan 0.000 0.493 128 R N 2.560 123.033 120.500 -0.045 0.000 2.474 128 R HA 0.377 4.674 4.340 -0.072 0.000 0.295 128 R C -2.253 174.044 176.300 -0.005 0.000 0.980 128 R CA -2.299 53.764 56.100 -0.062 0.000 0.934 128 R CB 0.835 31.031 30.300 -0.174 0.000 1.101 128 R HN 0.536 nan 8.270 nan 0.000 0.469 129 P HA 0.011 nan 4.420 nan 0.000 0.235 129 P C -0.712 176.590 177.300 0.004 0.000 1.177 129 P CA 0.688 63.787 63.100 -0.002 0.000 0.785 129 P CB 0.501 32.211 31.700 0.017 0.000 0.885 130 D N -2.013 118.396 120.400 0.014 0.000 2.692 130 D HA 0.097 4.694 4.640 -0.072 0.000 0.303 130 D C -0.160 176.155 176.300 0.025 0.000 1.278 130 D CA -0.650 53.360 54.000 0.016 0.000 0.852 130 D CB -0.349 40.461 40.800 0.016 0.000 1.375 130 D HN -0.310 nan 8.370 nan 0.000 0.453 131 D N -1.028 119.388 120.400 0.026 0.000 2.392 131 D HA -0.086 4.510 4.640 -0.072 0.000 0.228 131 D C 1.004 177.328 176.300 0.039 0.000 1.003 131 D CA 0.802 54.824 54.000 0.036 0.000 0.917 131 D CB -0.310 40.510 40.800 0.033 0.000 0.890 131 D HN 0.277 nan 8.370 nan 0.000 0.532 132 S N -0.943 114.778 115.700 0.035 0.000 2.556 132 S HA 0.089 4.516 4.470 -0.072 0.000 0.216 132 S C 0.709 175.335 174.600 0.044 0.000 0.970 132 S CA -0.729 57.492 58.200 0.036 0.000 0.912 132 S CB -0.381 62.835 63.200 0.027 0.000 0.790 132 S HN 0.211 nan 8.310 nan 0.000 0.504 133 L N 3.565 124.820 121.223 0.053 0.000 2.385 133 L HA 0.319 4.616 4.340 -0.072 0.000 0.285 133 L C 0.309 177.228 176.870 0.081 0.000 1.125 133 L CA -0.065 54.816 54.840 0.069 0.000 0.890 133 L CB 0.064 42.170 42.059 0.078 0.000 1.251 133 L HN 0.303 nan 8.230 nan 0.000 0.445 134 E N 6.618 126.862 120.200 0.074 0.000 2.493 134 E HA 0.071 4.378 4.350 -0.072 0.000 0.255 134 E C -2.138 174.524 176.600 0.104 0.000 0.999 134 E CA -1.402 55.042 56.400 0.074 0.000 0.934 134 E CB 0.543 30.271 29.700 0.047 0.000 0.940 134 E HN 0.407 nan 8.360 nan 0.000 0.473 135 P HA -0.055 nan 4.420 nan 0.000 0.270 135 P C 0.027 177.422 177.300 0.159 0.000 1.223 135 P CA -0.160 63.036 63.100 0.160 0.000 0.785 135 P CB 0.362 32.147 31.700 0.142 0.000 0.923 136 F N 1.797 121.780 119.950 0.056 0.000 2.063 136 F HA -0.258 4.226 4.527 -0.072 0.000 0.298 136 F C 1.964 177.743 175.800 -0.035 0.000 1.109 136 F CA 1.636 59.617 58.000 -0.033 0.000 1.212 136 F CB -0.702 38.179 39.000 -0.199 0.000 0.973 136 F HN 0.227 nan 8.300 nan 0.000 0.480 137 F N 1.169 121.075 119.950 -0.073 0.000 2.234 137 F HA -0.104 4.381 4.527 -0.072 0.000 0.299 137 F C 1.937 177.635 175.800 -0.169 0.000 1.087 137 F CA 1.938 59.836 58.000 -0.170 0.000 1.340 137 F CB -0.606 38.377 39.000 -0.027 0.000 1.031 137 F HN 0.005 nan 8.300 nan 0.000 0.500 138 D N -0.825 119.606 120.400 0.051 0.000 2.117 138 D HA -0.175 4.422 4.640 -0.072 0.000 0.197 138 D C 2.366 178.577 176.300 -0.148 0.000 0.987 138 D CA 1.657 55.660 54.000 0.004 0.000 0.829 138 D CB -0.180 40.665 40.800 0.075 0.000 0.961 138 D HN 0.154 nan 8.370 nan 0.000 0.460 139 S N 0.243 115.812 115.700 -0.219 0.000 2.356 139 S HA -0.140 4.287 4.470 -0.072 0.000 0.223 139 S C 1.766 176.133 174.600 -0.389 0.000 1.032 139 S CA 0.426 58.467 58.200 -0.265 0.000 1.005 139 S CB -0.327 62.723 63.200 -0.250 0.000 0.867 139 S HN 0.177 nan 8.310 nan 0.000 0.449 140 L N 2.030 122.864 121.223 -0.648 0.000 1.990 140 L HA -0.081 4.216 4.340 -0.072 0.000 0.213 140 L C 2.226 178.802 176.870 -0.491 0.000 1.072 140 L CA 1.765 56.194 54.840 -0.685 0.000 0.755 140 L CB -0.893 40.554 42.059 -1.019 0.000 0.889 140 L HN 0.156 nan 8.230 nan 0.000 0.432 141 V N -0.476 119.145 119.914 -0.488 0.000 2.358 141 V HA -0.275 3.802 4.120 -0.072 0.000 0.246 141 V C 2.646 178.620 176.094 -0.200 0.000 1.047 141 V CA 2.003 64.121 62.300 -0.305 0.000 1.035 141 V CB -0.617 31.086 31.823 -0.200 0.000 0.658 141 V HN 0.494 nan 8.190 nan 0.000 0.452 142 K N -0.295 119.997 120.400 -0.180 0.000 2.057 142 K HA -0.192 4.085 4.320 -0.072 0.000 0.207 142 K C 2.185 178.687 176.600 -0.163 0.000 1.049 142 K CA 1.561 57.769 56.287 -0.132 0.000 0.931 142 K CB -0.046 32.397 32.500 -0.096 0.000 0.714 142 K HN 0.520 nan 8.250 nan 0.000 0.440 143 Q N -0.392 119.291 119.800 -0.195 0.000 2.354 143 Q HA -0.002 4.295 4.340 -0.072 0.000 0.203 143 Q C 0.507 176.367 176.000 -0.232 0.000 0.933 143 Q CA 0.930 56.620 55.803 -0.189 0.000 0.901 143 Q CB 0.816 29.454 28.738 -0.167 0.000 1.007 143 Q HN 0.376 nan 8.270 nan 0.000 0.495 144 T N -3.758 110.635 114.554 -0.267 0.000 2.807 144 T HA 0.286 4.593 4.350 -0.072 0.000 0.277 144 T C -0.081 174.406 174.700 -0.355 0.000 1.006 144 T CA -0.782 61.150 62.100 -0.281 0.000 1.006 144 T CB 0.882 69.640 68.868 -0.183 0.000 1.274 144 T HN 0.058 nan 8.240 nan 0.000 0.569 145 H N -0.941 118.095 119.070 -0.055 0.000 2.537 145 H HA 0.470 4.983 4.556 -0.072 0.000 0.295 145 H C 0.049 175.358 175.328 -0.031 0.000 1.054 145 H CA -0.376 55.651 56.048 -0.036 0.000 1.156 145 H CB -0.075 29.676 29.762 -0.018 0.000 1.468 145 H HN 0.234 nan 8.280 nan 0.000 0.551 146 V N 3.394 123.308 119.914 0.001 0.000 2.458 146 V HA 0.013 4.090 4.120 -0.072 0.000 0.287 146 V C -1.756 174.349 176.094 0.019 0.000 1.009 146 V CA -1.378 60.917 62.300 -0.008 0.000 1.091 146 V CB 0.415 32.177 31.823 -0.102 0.000 0.960 146 V HN 0.251 nan 8.190 nan 0.000 0.476 147 P HA 0.025 nan 4.420 nan 0.000 0.268 147 P C -0.040 177.385 177.300 0.210 0.000 1.208 147 P CA -0.169 63.006 63.100 0.125 0.000 0.777 147 P CB 0.327 32.102 31.700 0.124 0.000 0.875 148 N N 2.439 121.276 118.700 0.227 0.000 3.178 148 N HA 0.227 4.924 4.740 -0.072 0.000 0.300 148 N C -1.069 174.652 175.510 0.352 0.000 1.242 148 N CA 0.191 53.466 53.050 0.375 0.000 1.192 148 N CB -1.131 37.516 38.487 0.267 0.000 1.463 148 N HN 0.317 nan 8.380 nan 0.000 0.539 149 L N 1.681 123.149 121.223 0.408 0.000 2.591 149 L HA 0.585 4.882 4.340 -0.072 0.000 0.257 149 L C -1.768 175.259 176.870 0.260 0.000 0.935 149 L CA -0.908 54.033 54.840 0.168 0.000 0.873 149 L CB 1.076 43.201 42.059 0.110 0.000 1.397 149 L HN 0.148 nan 8.230 nan 0.000 0.414 150 F N 1.026 120.941 119.950 -0.058 0.000 2.643 150 F HA 0.907 5.390 4.527 -0.072 0.000 0.314 150 F C -1.008 174.748 175.800 -0.072 0.000 1.096 150 F CA -0.657 57.310 58.000 -0.055 0.000 0.953 150 F CB 1.637 40.533 39.000 -0.174 0.000 1.345 150 F HN 0.390 nan 8.300 nan 0.000 0.468 151 S N 1.337 117.069 115.700 0.053 0.000 2.599 151 S HA 0.860 5.287 4.470 -0.072 0.000 0.294 151 S C -1.378 173.208 174.600 -0.023 0.000 1.094 151 S CA -0.891 57.209 58.200 -0.165 0.000 0.931 151 S CB 2.091 64.967 63.200 -0.541 0.000 1.093 151 S HN 0.796 nan 8.310 nan 0.000 0.488 152 L N 1.535 122.677 121.223 -0.134 0.000 2.372 152 L HA 0.515 4.812 4.340 -0.072 0.000 0.274 152 L C -0.514 176.291 176.870 -0.107 0.000 0.988 152 L CA -0.288 54.523 54.840 -0.048 0.000 0.833 152 L CB 1.952 44.026 42.059 0.025 0.000 1.236 152 L HN 0.735 nan 8.230 nan 0.000 0.410 153 Q N 5.026 124.829 119.800 0.005 0.000 2.394 153 Q HA 0.487 4.784 4.340 -0.072 0.000 0.259 153 Q C -1.533 174.416 176.000 -0.085 0.000 1.021 153 Q CA -0.590 55.253 55.803 0.067 0.000 0.805 153 Q CB 1.243 30.118 28.738 0.229 0.000 1.226 153 Q HN 0.617 nan 8.270 nan 0.000 0.476 154 L N 3.881 124.988 121.223 -0.193 0.000 2.257 154 L HA 0.451 4.748 4.340 -0.072 0.000 0.290 154 L C -0.645 176.123 176.870 -0.169 0.000 1.044 154 L CA -0.837 53.733 54.840 -0.450 0.000 0.810 154 L CB 1.112 42.729 42.059 -0.737 0.000 1.193 154 L HN 0.667 nan 8.230 nan 0.000 0.425 155 c N 3.451 122.050 118.600 -0.002 0.000 2.239 155 c HA 0.595 5.122 4.570 -0.072 0.000 0.325 155 c C 1.245 175.451 174.090 0.193 0.000 1.231 155 c CA -0.705 55.672 56.329 0.081 0.000 1.652 155 c CB 0.164 42.714 42.510 0.066 0.000 2.284 155 c HN 1.000 nan 8.230 nan 0.000 0.499 156 G N 2.197 111.078 108.800 0.135 0.000 2.666 156 G HA2 0.581 4.497 3.960 -0.072 0.000 0.207 156 G HA3 0.581 4.497 3.960 -0.072 0.000 0.207 156 G C 0.585 175.524 174.900 0.065 0.000 1.481 156 G CA 0.242 45.427 45.100 0.143 0.000 1.071 156 G HN 1.198 nan 8.290 nan 0.000 0.572 170 V N 0.110 119.972 119.914 -0.087 0.000 3.113 170 V HA 1.148 5.225 4.120 -0.072 0.000 0.316 170 V C 0.298 176.378 176.094 -0.024 0.000 1.125 170 V CA -0.031 62.228 62.300 -0.068 0.000 1.026 170 V CB 1.438 33.106 31.823 -0.258 0.000 1.080 170 V HN 1.244 nan 8.190 nan 0.000 0.444 171 G N -1.209 107.666 108.800 0.125 0.000 2.782 171 G HA2 0.970 4.887 3.960 -0.072 0.000 0.304 171 G HA3 0.970 4.887 3.960 -0.072 0.000 0.304 171 G C -0.275 174.728 174.900 0.172 0.000 1.315 171 G CA -0.009 45.152 45.100 0.101 0.000 0.791 171 G HN 2.115 nan 8.290 nan 0.000 0.519 172 G N -1.676 107.167 108.800 0.071 0.000 2.339 172 G HA2 0.538 4.455 3.960 -0.072 0.000 0.275 172 G HA3 0.538 4.455 3.960 -0.072 0.000 0.275 172 G C -1.091 173.822 174.900 0.020 0.000 1.323 172 G CA 0.354 45.472 45.100 0.031 0.000 0.927 172 G HN 1.541 nan 8.290 nan 0.000 0.486 173 S N -0.418 115.295 115.700 0.023 0.000 2.541 173 S HA 0.701 5.128 4.470 -0.072 0.000 0.280 173 S C -0.464 174.164 174.600 0.047 0.000 1.112 173 S CA -0.481 57.747 58.200 0.048 0.000 0.925 173 S CB 1.802 65.053 63.200 0.086 0.000 1.067 173 S HN 0.906 nan 8.310 nan 0.000 0.479 174 M N 4.314 123.943 119.600 0.048 0.000 2.043 174 M HA 0.472 4.909 4.480 -0.072 0.000 0.322 174 M C -1.738 174.626 176.300 0.106 0.000 0.962 174 M CA -0.719 54.616 55.300 0.059 0.000 0.927 174 M CB 0.197 32.795 32.600 -0.003 0.000 1.466 174 M HN 0.466 nan 8.290 nan 0.000 0.412 175 I N 6.721 127.380 120.570 0.148 0.000 2.301 175 I HA 0.268 4.395 4.170 -0.072 0.000 0.292 175 I C -0.237 176.006 176.117 0.210 0.000 1.046 175 I CA -0.420 60.980 61.300 0.166 0.000 1.282 175 I CB 0.443 38.555 38.000 0.187 0.000 1.409 175 I HN 0.719 nan 8.210 nan 0.000 0.484 176 I N 5.385 126.077 120.570 0.204 0.000 2.312 176 I HA 0.406 4.533 4.170 -0.072 0.000 0.291 176 I C 1.129 177.397 176.117 0.252 0.000 1.031 176 I CA 0.235 61.703 61.300 0.279 0.000 1.293 176 I CB 1.114 39.255 38.000 0.236 0.000 1.403 176 I HN 0.860 nan 8.210 nan 0.000 0.484 177 G N 3.780 112.781 108.800 0.335 0.000 2.157 177 G HA2 -0.064 3.853 3.960 -0.072 0.000 0.239 177 G HA3 -0.064 3.853 3.960 -0.072 0.000 0.239 177 G C 0.206 175.218 174.900 0.185 0.000 0.982 177 G CA -0.236 45.016 45.100 0.254 0.000 0.650 177 G HN 1.157 nan 8.290 nan 0.000 0.527 178 G N -1.281 107.623 108.800 0.172 0.000 2.489 178 G HA2 0.633 4.550 3.960 -0.072 0.000 0.305 178 G HA3 0.633 4.550 3.960 -0.072 0.000 0.305 178 G C -1.467 173.499 174.900 0.110 0.000 1.311 178 G CA -0.501 44.675 45.100 0.127 0.000 0.813 178 G HN 0.742 nan 8.290 nan 0.000 0.480 179 I N 0.816 121.437 120.570 0.084 0.000 2.465 179 I HA 0.344 4.471 4.170 -0.072 0.000 0.291 179 I C -1.289 174.802 176.117 -0.044 0.000 1.014 179 I CA -0.648 60.690 61.300 0.063 0.000 1.093 179 I CB 2.288 40.263 38.000 -0.042 0.000 1.267 179 I HN 0.314 nan 8.210 nan 0.000 0.431 180 D N 5.366 125.781 120.400 0.025 0.000 2.460 180 D HA 0.196 4.793 4.640 -0.072 0.000 0.232 180 D C 0.927 177.098 176.300 -0.215 0.000 1.079 180 D CA -0.272 53.691 54.000 -0.062 0.000 0.864 180 D CB 0.691 41.500 40.800 0.015 0.000 1.048 180 D HN 0.511 nan 8.370 nan 0.000 0.523 181 H N 1.459 120.492 119.070 -0.062 0.000 2.521 181 H HA -0.081 4.431 4.556 -0.073 0.000 0.286 181 H C 1.720 176.764 175.328 -0.474 0.000 1.034 181 H CA 0.977 56.837 56.048 -0.314 0.000 1.278 181 H CB 0.289 29.917 29.762 -0.225 0.000 1.386 181 H HN 0.364 nan 8.280 nan 0.000 0.567 182 S N 0.671 116.260 115.700 -0.185 0.000 2.561 182 S HA 0.011 4.437 4.470 -0.072 0.000 0.225 182 S C 1.763 176.227 174.600 -0.225 0.000 0.977 182 S CA 0.179 58.269 58.200 -0.183 0.000 0.926 182 S CB -0.401 62.742 63.200 -0.095 0.000 0.769 182 S HN 0.301 nan 8.310 nan 0.000 0.533 183 L N 0.410 121.446 121.223 -0.312 0.000 2.607 183 L HA 0.371 4.668 4.340 -0.072 0.000 0.228 183 L C 0.229 176.935 176.870 -0.273 0.000 1.123 183 L CA -0.369 54.290 54.840 -0.301 0.000 0.890 183 L CB -0.381 41.469 42.059 -0.348 0.000 1.103 183 L HN 0.561 nan 8.230 nan 0.000 0.468 184 Y N -2.473 117.608 120.300 -0.365 0.000 2.655 184 Y HA 0.710 5.216 4.550 -0.073 0.000 0.336 184 Y C -0.349 175.471 175.900 -0.132 0.000 1.154 184 Y CA -1.386 56.574 58.100 -0.234 0.000 1.055 184 Y CB 0.966 39.289 38.460 -0.227 0.000 1.295 184 Y HN -0.098 nan 8.280 nan 0.000 0.465 185 T N -1.167 113.425 114.554 0.064 0.000 2.930 185 T HA 0.792 5.099 4.350 -0.072 0.000 0.290 185 T C 0.377 175.178 174.700 0.168 0.000 1.052 185 T CA -0.308 61.793 62.100 0.001 0.000 1.017 185 T CB 1.088 69.937 68.868 -0.032 0.000 1.137 185 T HN 2.282 nan 8.240 nan 0.000 0.511 186 G N 1.565 110.432 108.800 0.111 0.000 2.645 186 G HA2 -0.018 3.899 3.960 -0.072 0.000 0.239 186 G HA3 -0.018 3.899 3.960 -0.072 0.000 0.239 186 G C -0.198 174.837 174.900 0.224 0.000 1.331 186 G CA -0.322 44.872 45.100 0.157 0.000 0.890 186 G HN 1.695 nan 8.290 nan 0.000 0.572 187 S N -0.613 115.194 115.700 0.179 0.000 2.608 187 S HA 0.718 5.145 4.470 -0.072 0.000 0.291 187 S C 0.301 174.854 174.600 -0.079 0.000 1.146 187 S CA -0.805 57.426 58.200 0.052 0.000 1.043 187 S CB 1.864 64.973 63.200 -0.152 0.000 1.037 187 S HN 0.748 nan 8.310 nan 0.000 0.520 188 L N 1.414 122.484 121.223 -0.255 0.000 2.367 188 L HA 0.279 4.576 4.340 -0.072 0.000 0.275 188 L C -0.938 175.500 176.870 -0.720 0.000 1.129 188 L CA -0.077 54.459 54.840 -0.508 0.000 0.839 188 L CB 0.254 41.943 42.059 -0.616 0.000 1.133 188 L HN 0.676 nan 8.230 nan 0.000 0.453 189 W N 2.872 123.754 121.300 -0.696 0.000 2.529 189 W HA 0.436 5.051 4.660 -0.075 0.000 0.321 189 W C -0.710 175.172 176.519 -1.061 0.000 1.047 189 W CA -0.235 56.545 57.345 -0.941 0.000 1.216 189 W CB 1.000 29.583 29.460 -1.462 0.000 1.357 189 W HN 0.205 nan 8.180 nan 0.000 0.489 190 Y N 1.657 121.763 120.300 -0.324 0.000 2.360 190 Y HA 0.506 5.014 4.550 -0.070 0.000 0.337 190 Y C 0.569 176.646 175.900 0.294 0.000 1.039 190 Y CA -0.728 57.346 58.100 -0.043 0.000 1.109 190 Y CB 2.142 40.564 38.460 -0.064 0.000 1.201 190 Y HN 0.141 nan 8.280 nan 0.000 0.458 191 T N 5.054 119.939 114.554 0.551 0.000 2.856 191 T HA 0.482 4.788 4.350 -0.072 0.000 0.283 191 T C -2.830 172.055 174.700 0.308 0.000 1.008 191 T CA -2.605 59.786 62.100 0.486 0.000 0.997 191 T CB 0.981 70.126 68.868 0.463 0.000 0.992 191 T HN 0.240 nan 8.240 nan 0.000 0.454 192 P HA 0.239 nan 4.420 nan 0.000 0.268 192 P C -0.486 176.929 177.300 0.191 0.000 1.205 192 P CA -0.130 63.078 63.100 0.179 0.000 0.771 192 P CB 0.242 32.028 31.700 0.144 0.000 0.858 193 I N 3.487 124.171 120.570 0.189 0.000 2.452 193 I HA 0.109 4.236 4.170 -0.072 0.000 0.287 193 I C 2.002 178.224 176.117 0.175 0.000 1.079 193 I CA 0.079 61.515 61.300 0.227 0.000 1.387 193 I CB 0.510 38.679 38.000 0.281 0.000 1.404 193 I HN 0.424 nan 8.210 nan 0.000 0.522 194 R N 5.838 126.456 120.500 0.196 0.000 2.090 194 R HA 0.057 4.353 4.340 -0.072 0.000 0.228 194 R C 0.711 177.083 176.300 0.119 0.000 1.110 194 R CA 1.055 57.249 56.100 0.157 0.000 0.973 194 R CB 0.314 30.725 30.300 0.184 0.000 0.869 194 R HN 0.642 nan 8.270 nan 0.000 0.440 195 R N 0.104 120.704 120.500 0.167 0.000 2.594 195 R HA 0.098 4.395 4.340 -0.072 0.000 0.265 195 R C -1.621 174.752 176.300 0.122 0.000 1.070 195 R CA -0.473 55.668 56.100 0.068 0.000 0.909 195 R CB 1.513 31.788 30.300 -0.040 0.000 1.243 195 R HN 0.028 nan 8.270 nan 0.000 0.455 196 E N 4.948 125.053 120.200 -0.158 0.000 1.802 196 E HA 0.071 4.378 4.350 -0.072 0.000 0.265 196 E C -0.270 176.222 176.600 -0.179 0.000 1.168 196 E CA -0.021 56.013 56.400 -0.610 0.000 1.033 196 E CB 0.241 29.304 29.700 -1.061 0.000 1.095 196 E HN 0.479 nan 8.360 nan 0.000 0.436 197 W N 1.627 122.852 121.300 -0.126 0.000 4.502 197 W HA 0.170 4.787 4.660 -0.072 0.000 0.167 197 W C -0.124 176.365 176.519 -0.049 0.000 3.423 197 W CA -0.358 56.953 57.345 -0.058 0.000 1.274 197 W CB -0.747 28.661 29.460 -0.087 0.000 2.073 197 W HN 0.030 nan 8.180 nan 0.000 0.398 198 Y N 0.942 121.038 120.300 -0.339 0.000 2.279 198 Y HA 0.146 4.653 4.550 -0.072 0.000 0.350 198 Y C 0.187 176.033 175.900 -0.089 0.000 1.288 198 Y CA 0.025 57.940 58.100 -0.309 0.000 1.547 198 Y CB -0.154 37.977 38.460 -0.549 0.000 1.381 198 Y HN -0.102 nan 8.280 nan 0.000 0.630 199 Y N 0.800 121.310 120.300 0.349 0.000 2.532 199 Y HA 0.069 4.577 4.550 -0.071 0.000 0.337 199 Y C 0.553 176.616 175.900 0.271 0.000 1.274 199 Y CA -0.198 58.121 58.100 0.366 0.000 1.817 199 Y CB -0.515 38.183 38.460 0.398 0.000 1.769 199 Y HN 0.436 nan 8.280 nan 0.000 0.447 200 E N 2.550 122.966 120.200 0.360 0.000 2.289 200 E HA 0.420 4.727 4.350 -0.072 0.000 0.278 200 E C -0.691 176.074 176.600 0.275 0.000 1.032 200 E CA -0.488 56.090 56.400 0.297 0.000 0.854 200 E CB 0.814 30.774 29.700 0.434 0.000 1.046 200 E HN 0.407 nan 8.360 nan 0.000 0.409 201 V N 1.429 121.471 119.914 0.214 0.000 3.158 201 V HA 0.615 4.692 4.120 -0.072 0.000 0.311 201 V C -0.441 175.740 176.094 0.145 0.000 1.181 201 V CA -1.047 61.364 62.300 0.184 0.000 1.054 201 V CB 1.626 33.554 31.823 0.175 0.000 1.085 201 V HN 0.587 nan 8.190 nan 0.000 0.446 202 I N 1.625 122.264 120.570 0.116 0.000 2.389 202 I HA 0.477 4.604 4.170 -0.072 0.000 0.288 202 I C -0.677 175.463 176.117 0.039 0.000 0.999 202 I CA -0.418 60.940 61.300 0.096 0.000 1.129 202 I CB 1.706 39.769 38.000 0.105 0.000 1.288 202 I HN 0.497 nan 8.210 nan 0.000 0.444 203 I N 6.934 127.531 120.570 0.045 0.000 2.352 203 I HA 0.077 4.204 4.170 -0.072 0.000 0.290 203 I C 1.184 177.352 176.117 0.085 0.000 1.036 203 I CA -0.160 61.137 61.300 -0.005 0.000 1.336 203 I CB 1.338 39.316 38.000 -0.037 0.000 1.407 203 I HN 0.504 nan 8.210 nan 0.000 0.497 204 V N 2.906 122.836 119.914 0.026 0.000 3.621 204 V HA 0.378 4.455 4.120 -0.072 0.000 0.263 204 V C 0.613 176.739 176.094 0.053 0.000 1.272 204 V CA 0.142 62.481 62.300 0.065 0.000 1.080 204 V CB -0.151 31.682 31.823 0.016 0.000 0.816 204 V HN 0.856 nan 8.190 nan 0.000 0.451 205 R N -0.586 119.875 120.500 -0.065 0.000 2.664 205 R HA 0.691 4.988 4.340 -0.072 0.000 0.266 205 R C -2.432 173.665 176.300 -0.337 0.000 1.046 205 R CA -0.405 55.580 56.100 -0.192 0.000 0.885 205 R CB 2.654 32.636 30.300 -0.530 0.000 1.254 205 R HN 0.043 nan 8.270 nan 0.000 0.465 206 V N 2.443 122.107 119.914 -0.417 0.000 2.638 206 V HA 0.473 4.550 4.120 -0.072 0.000 0.306 206 V C -0.866 175.130 176.094 -0.163 0.000 1.052 206 V CA -0.704 61.370 62.300 -0.377 0.000 0.885 206 V CB 1.940 33.352 31.823 -0.685 0.000 0.999 206 V HN 0.779 nan 8.190 nan 0.000 0.424 207 E N 4.276 124.440 120.200 -0.060 0.000 2.266 207 E HA 0.665 4.972 4.350 -0.072 0.000 0.268 207 E C -1.407 175.186 176.600 -0.012 0.000 0.879 207 E CA -0.747 55.641 56.400 -0.020 0.000 0.762 207 E CB 3.151 32.877 29.700 0.043 0.000 1.199 207 E HN 0.522 nan 8.360 nan 0.000 0.422 208 I N 2.586 123.155 120.570 -0.003 0.000 2.418 208 I HA 0.210 4.337 4.170 -0.072 0.000 0.287 208 I C -0.332 175.806 176.117 0.036 0.000 1.008 208 I CA -0.792 60.518 61.300 0.017 0.000 1.104 208 I CB 1.377 39.378 38.000 0.002 0.000 1.264 208 I HN 0.495 nan 8.210 nan 0.000 0.438 209 N N 4.985 123.721 118.700 0.061 0.000 2.707 209 N HA -0.210 4.487 4.740 -0.072 0.000 0.253 209 N C 1.027 176.564 175.510 0.045 0.000 0.998 209 N CA 1.412 54.498 53.050 0.061 0.000 0.751 209 N CB -0.732 37.790 38.487 0.060 0.000 0.920 209 N HN 1.152 nan 8.380 nan 0.000 0.539 210 G N -1.627 107.200 108.800 0.044 0.000 2.189 210 G HA2 -0.345 3.572 3.960 -0.072 0.000 0.267 210 G HA3 -0.345 3.572 3.960 -0.072 0.000 0.267 210 G C -0.145 174.769 174.900 0.023 0.000 0.975 210 G CA 0.660 45.785 45.100 0.042 0.000 0.644 210 G HN 0.510 nan 8.290 nan 0.000 0.537 211 Q N 0.701 120.508 119.800 0.012 0.000 2.290 211 Q HA 0.335 4.632 4.340 -0.072 0.000 0.259 211 Q C -0.664 175.328 176.000 -0.015 0.000 0.941 211 Q CA -0.696 55.106 55.803 -0.002 0.000 0.912 211 Q CB 1.747 30.483 28.738 -0.003 0.000 1.244 211 Q HN 0.338 nan 8.270 nan 0.000 0.441 212 D N 2.239 122.621 120.400 -0.029 0.000 2.425 212 D HA -0.050 4.547 4.640 -0.072 0.000 0.247 212 D C 0.774 177.066 176.300 -0.014 0.000 1.147 212 D CA -0.095 53.878 54.000 -0.045 0.000 0.879 212 D CB 0.968 41.733 40.800 -0.060 0.000 1.179 212 D HN 0.358 nan 8.370 nan 0.000 0.456 213 L N 4.131 125.358 121.223 0.007 0.000 2.353 213 L HA -0.061 4.236 4.340 -0.072 0.000 0.220 213 L C 1.424 178.331 176.870 0.060 0.000 1.133 213 L CA 1.141 56.008 54.840 0.045 0.000 0.798 213 L CB -0.464 41.646 42.059 0.084 0.000 0.922 213 L HN 0.608 nan 8.230 nan 0.000 0.445 214 K N -0.686 119.748 120.400 0.057 0.000 3.020 214 K HA -0.242 4.035 4.320 -0.072 0.000 0.266 214 K C 0.118 176.714 176.600 -0.005 0.000 1.067 214 K CA 0.731 57.029 56.287 0.019 0.000 0.780 214 K CB -1.735 30.761 32.500 -0.008 0.000 1.220 214 K HN 0.400 nan 8.250 nan 0.000 0.483 215 M N 0.545 120.145 119.600 -0.001 0.000 2.291 215 M HA 0.095 4.532 4.480 -0.072 0.000 0.324 215 M C 0.550 176.703 176.300 -0.246 0.000 1.148 215 M CA -0.520 54.695 55.300 -0.141 0.000 1.104 215 M CB 0.464 32.935 32.600 -0.215 0.000 1.483 215 M HN -0.029 nan 8.290 nan 0.000 0.467 216 D N 1.107 121.367 120.400 -0.232 0.000 2.531 216 D HA -0.046 4.551 4.640 -0.072 0.000 0.239 216 D C 0.987 177.031 176.300 -0.427 0.000 1.144 216 D CA -0.229 53.632 54.000 -0.232 0.000 0.869 216 D CB 0.835 41.538 40.800 -0.162 0.000 1.160 216 D HN 0.760 nan 8.370 nan 0.000 0.484 217 c N 3.569 121.976 118.600 -0.321 0.000 2.437 217 c HA 0.071 4.598 4.570 -0.072 0.000 0.283 217 c C 2.132 176.100 174.090 -0.203 0.000 1.424 217 c CA -0.194 55.931 56.329 -0.341 0.000 1.782 217 c CB -0.714 41.807 42.510 0.017 0.000 1.833 217 c HN 0.638 nan 8.230 nan 0.000 0.532 218 K N 0.987 121.313 120.400 -0.124 0.000 2.103 218 K HA -0.133 4.144 4.320 -0.072 0.000 0.207 218 K C 2.174 178.759 176.600 -0.025 0.000 1.048 218 K CA 1.729 58.016 56.287 0.000 0.000 0.930 218 K CB -0.126 32.401 32.500 0.045 0.000 0.716 218 K HN 0.559 nan 8.250 nan 0.000 0.444 219 E N 0.021 120.100 120.200 -0.202 0.000 2.160 219 E HA -0.200 4.107 4.350 -0.072 0.000 0.195 219 E C 1.847 178.437 176.600 -0.015 0.000 0.991 219 E CA 1.378 57.676 56.400 -0.170 0.000 0.810 219 E CB -0.315 29.222 29.700 -0.272 0.000 0.742 219 E HN 0.570 nan 8.360 nan 0.000 0.466 220 Y N 0.694 121.021 120.300 0.045 0.000 2.352 220 Y HA -0.033 4.475 4.550 -0.070 0.000 0.292 220 Y C 1.468 177.395 175.900 0.044 0.000 1.136 220 Y CA 0.367 58.487 58.100 0.033 0.000 1.227 220 Y CB 0.169 38.634 38.460 0.008 0.000 0.991 220 Y HN 0.023 nan 8.280 nan 0.000 0.545 221 N N -1.009 117.812 118.700 0.201 0.000 2.351 221 N HA -0.012 4.685 4.740 -0.072 0.000 0.254 221 N C -1.125 174.460 175.510 0.125 0.000 1.241 221 N CA -0.083 53.065 53.050 0.162 0.000 0.883 221 N CB 0.283 38.881 38.487 0.185 0.000 1.202 221 N HN 0.202 nan 8.380 nan 0.000 0.512 222 Y N 3.253 123.494 120.300 -0.097 0.000 2.477 222 Y HA 0.138 4.645 4.550 -0.072 0.000 0.349 222 Y C 0.781 176.526 175.900 -0.258 0.000 0.977 222 Y CA -0.879 57.011 58.100 -0.350 0.000 1.214 222 Y CB 0.394 38.653 38.460 -0.336 0.000 1.124 222 Y HN 0.045 nan 8.280 nan 0.000 0.521 223 D N 4.331 124.350 120.400 -0.635 0.000 2.433 223 D HA 0.106 4.703 4.640 -0.072 0.000 0.211 223 D C -0.501 175.793 176.300 -0.009 0.000 1.114 223 D CA -0.069 53.603 54.000 -0.547 0.000 0.837 223 D CB 0.408 40.898 40.800 -0.516 0.000 0.984 223 D HN 0.621 nan 8.370 nan 0.000 0.505 224 K N -1.501 118.886 120.400 -0.022 0.000 2.615 224 K HA 0.567 4.843 4.320 -0.072 0.000 0.291 224 K C -1.597 175.008 176.600 0.008 0.000 1.017 224 K CA -0.845 55.495 56.287 0.087 0.000 0.882 224 K CB 1.487 34.053 32.500 0.109 0.000 1.522 224 K HN -0.185 nan 8.250 nan 0.000 0.412 225 S N 0.833 116.561 115.700 0.048 0.000 2.594 225 S HA 0.648 5.075 4.470 -0.072 0.000 0.296 225 S C -0.728 173.890 174.600 0.031 0.000 1.124 225 S CA -0.842 57.373 58.200 0.025 0.000 1.011 225 S CB 0.578 63.817 63.200 0.065 0.000 1.016 225 S HN 0.590 nan 8.310 nan 0.000 0.485 226 I N -0.421 120.144 120.570 -0.008 0.000 3.042 226 I HA 0.811 4.938 4.170 -0.072 0.000 0.310 226 I C -1.251 174.934 176.117 0.113 0.000 1.117 226 I CA -1.222 60.105 61.300 0.044 0.000 1.003 226 I CB 1.861 39.798 38.000 -0.104 0.000 1.228 226 I HN 0.264 nan 8.210 nan 0.000 0.443 227 V N 2.767 122.815 119.914 0.224 0.000 2.333 227 V HA 0.397 4.474 4.120 -0.072 0.000 0.274 227 V C -0.950 175.302 176.094 0.264 0.000 1.028 227 V CA 0.041 62.494 62.300 0.254 0.000 0.851 227 V CB 0.793 32.788 31.823 0.287 0.000 1.000 227 V HN 0.739 nan 8.190 nan 0.000 0.456 228 D N 3.004 123.509 120.400 0.174 0.000 2.421 228 D HA 0.229 4.826 4.640 -0.072 0.000 0.254 228 D C 1.149 177.498 176.300 0.083 0.000 1.238 228 D CA -0.083 53.994 54.000 0.128 0.000 0.919 228 D CB 1.918 42.769 40.800 0.085 0.000 1.152 228 D HN 0.471 nan 8.370 nan 0.000 0.552 229 S N 1.382 117.110 115.700 0.046 0.000 2.442 229 S HA -0.043 4.384 4.470 -0.072 0.000 0.236 229 S C 1.846 176.449 174.600 0.006 0.000 1.007 229 S CA 0.762 58.965 58.200 0.003 0.000 0.965 229 S CB -0.022 63.136 63.200 -0.071 0.000 0.773 229 S HN 0.411 nan 8.310 nan 0.000 0.504 230 G N 0.284 109.078 108.800 -0.011 0.000 2.920 230 G HA2 0.252 4.169 3.960 -0.072 0.000 0.208 230 G HA3 0.252 4.169 3.960 -0.072 0.000 0.208 230 G C 0.201 175.085 174.900 -0.027 0.000 1.159 230 G CA 0.120 45.189 45.100 -0.052 0.000 0.784 230 G HN 0.480 nan 8.290 nan 0.000 0.535 231 T N 0.116 114.679 114.554 0.014 0.000 2.823 231 T HA 0.374 4.681 4.350 -0.072 0.000 0.279 231 T C 1.368 176.090 174.700 0.037 0.000 0.998 231 T CA -0.369 61.742 62.100 0.019 0.000 0.994 231 T CB 1.911 70.790 68.868 0.018 0.000 0.960 231 T HN -0.022 nan 8.240 nan 0.000 0.448 232 T N 3.108 117.683 114.554 0.034 0.000 2.737 232 T HA -0.019 4.287 4.350 -0.072 0.000 0.265 232 T C 1.063 175.786 174.700 0.039 0.000 1.038 232 T CA 0.969 63.098 62.100 0.048 0.000 1.144 232 T CB -0.070 68.820 68.868 0.037 0.000 0.866 232 T HN 0.392 nan 8.240 nan 0.000 0.434 233 N N 0.953 119.660 118.700 0.012 0.000 2.434 233 N HA 0.382 5.078 4.740 -0.072 0.000 0.266 233 N C -0.797 174.709 175.510 -0.006 0.000 1.223 233 N CA -0.825 52.218 53.050 -0.011 0.000 0.972 233 N CB 0.332 38.792 38.487 -0.044 0.000 1.207 233 N HN 0.060 nan 8.380 nan 0.000 0.525 234 L N 1.427 122.635 121.223 -0.024 0.000 2.385 234 L HA 0.235 4.532 4.340 -0.072 0.000 0.281 234 L C -0.211 176.639 176.870 -0.034 0.000 1.106 234 L CA 0.220 55.045 54.840 -0.024 0.000 0.856 234 L CB -0.439 41.597 42.059 -0.039 0.000 1.186 234 L HN 0.344 nan 8.230 nan 0.000 0.453 235 R N 6.067 126.552 120.500 -0.025 0.000 2.393 235 R HA 0.706 5.003 4.340 -0.072 0.000 0.310 235 R C -1.215 175.079 176.300 -0.011 0.000 0.968 235 R CA -0.750 55.328 56.100 -0.036 0.000 0.867 235 R CB 1.421 31.688 30.300 -0.056 0.000 1.124 235 R HN 0.591 nan 8.270 nan 0.000 0.450 236 L N 3.595 124.829 121.223 0.018 0.000 2.381 236 L HA 0.522 4.818 4.340 -0.072 0.000 0.268 236 L C -2.362 174.553 176.870 0.074 0.000 0.997 236 L CA -2.762 52.126 54.840 0.079 0.000 0.818 236 L CB 2.375 44.540 42.059 0.177 0.000 1.310 236 L HN 0.283 nan 8.230 nan 0.000 0.416 237 P HA -0.020 nan 4.420 nan 0.000 0.268 237 P C 0.299 177.687 177.300 0.147 0.000 1.208 237 P CA -0.172 62.987 63.100 0.099 0.000 0.777 237 P CB 0.676 32.470 31.700 0.156 0.000 0.875 238 K N 2.885 123.361 120.400 0.126 0.000 2.052 238 K HA -0.270 4.007 4.320 -0.072 0.000 0.215 238 K C 1.505 178.217 176.600 0.186 0.000 1.053 238 K CA 2.044 58.423 56.287 0.154 0.000 0.934 238 K CB -0.192 32.374 32.500 0.110 0.000 0.717 238 K HN 0.297 nan 8.250 nan 0.000 0.450 239 K N 0.039 120.516 120.400 0.129 0.000 2.057 239 K HA -0.111 4.166 4.320 -0.072 0.000 0.207 239 K C 2.082 178.741 176.600 0.099 0.000 1.049 239 K CA 1.524 57.862 56.287 0.085 0.000 0.931 239 K CB 0.003 32.519 32.500 0.027 0.000 0.714 239 K HN 0.051 nan 8.250 nan 0.000 0.440 240 V N 0.831 120.831 119.914 0.143 0.000 2.323 240 V HA -0.209 3.868 4.120 -0.072 0.000 0.244 240 V C 1.950 178.134 176.094 0.150 0.000 1.041 240 V CA 1.477 63.878 62.300 0.168 0.000 1.025 240 V CB -0.572 31.392 31.823 0.235 0.000 0.656 240 V HN 0.210 nan 8.190 nan 0.000 0.451 241 F N 1.501 121.484 119.950 0.055 0.000 2.120 241 F HA -0.230 4.254 4.527 -0.072 0.000 0.300 241 F C 2.326 178.155 175.800 0.049 0.000 1.095 241 F CA 2.275 60.306 58.000 0.052 0.000 1.249 241 F CB -0.209 38.824 39.000 0.055 0.000 0.995 241 F HN 0.197 nan 8.300 nan 0.000 0.480 242 E N 0.100 120.304 120.200 0.007 0.000 2.047 242 E HA -0.167 4.140 4.350 -0.072 0.000 0.191 242 E C 2.399 178.915 176.600 -0.141 0.000 0.987 242 E CA 1.092 57.431 56.400 -0.101 0.000 0.799 242 E CB -0.462 29.256 29.700 0.031 0.000 0.752 242 E HN 0.496 nan 8.360 nan 0.000 0.449 243 A N 1.243 124.025 122.820 -0.064 0.000 1.908 243 A HA -0.167 4.109 4.320 -0.072 0.000 0.218 243 A C 2.348 179.871 177.584 -0.103 0.000 1.181 243 A CA 1.881 53.883 52.037 -0.059 0.000 0.627 243 A CB -0.704 18.298 19.000 0.003 0.000 0.818 243 A HN 0.311 nan 8.150 nan 0.000 0.445 244 A N -0.911 121.837 122.820 -0.120 0.000 1.929 244 A HA 0.099 4.376 4.320 -0.072 0.000 0.216 244 A C 2.219 179.679 177.584 -0.206 0.000 1.176 244 A CA 1.513 53.471 52.037 -0.131 0.000 0.628 244 A CB -0.796 18.146 19.000 -0.096 0.000 0.816 244 A HN 0.346 nan 8.150 nan 0.000 0.444 245 V N 0.309 120.001 119.914 -0.370 0.000 2.343 245 V HA -0.272 3.805 4.120 -0.072 0.000 0.247 245 V C 2.531 178.336 176.094 -0.481 0.000 1.051 245 V CA 2.375 64.389 62.300 -0.477 0.000 1.036 245 V CB -0.593 30.814 31.823 -0.694 0.000 0.654 245 V HN 0.679 nan 8.190 nan 0.000 0.451 246 K N -0.081 120.109 120.400 -0.349 0.000 2.074 246 K HA -0.215 4.062 4.320 -0.072 0.000 0.209 246 K C 2.305 178.772 176.600 -0.221 0.000 1.048 246 K CA 2.075 58.199 56.287 -0.271 0.000 0.926 246 K CB -0.204 32.190 32.500 -0.177 0.000 0.713 246 K HN 0.469 nan 8.250 nan 0.000 0.444 247 S N 0.700 116.300 115.700 -0.166 0.000 2.368 247 S HA -0.063 4.363 4.470 -0.072 0.000 0.224 247 S C 1.889 176.433 174.600 -0.094 0.000 1.029 247 S CA 1.230 59.367 58.200 -0.105 0.000 0.988 247 S CB -0.181 62.983 63.200 -0.061 0.000 0.838 247 S HN 0.265 nan 8.310 nan 0.000 0.462 248 I N 1.292 121.796 120.570 -0.109 0.000 2.315 248 I HA -0.169 3.958 4.170 -0.072 0.000 0.248 248 I C 2.389 178.447 176.117 -0.098 0.000 1.117 248 I CA 1.105 62.410 61.300 0.009 0.000 1.404 248 I CB -0.229 37.876 38.000 0.175 0.000 1.071 248 I HN 0.156 nan 8.210 nan 0.000 0.419 249 K N 0.999 121.149 120.400 -0.418 0.000 2.009 249 K HA -0.168 4.109 4.320 -0.072 0.000 0.210 249 K C 2.316 178.820 176.600 -0.159 0.000 1.049 249 K CA 1.661 57.682 56.287 -0.444 0.000 0.929 249 K CB -0.351 31.736 32.500 -0.688 0.000 0.714 249 K HN 0.312 nan 8.250 nan 0.000 0.440 250 A N 1.199 123.933 122.820 -0.145 0.000 1.917 250 A HA -0.217 4.060 4.320 -0.072 0.000 0.219 250 A C 2.322 179.880 177.584 -0.044 0.000 1.182 250 A CA 2.184 54.175 52.037 -0.077 0.000 0.633 250 A CB -0.886 18.070 19.000 -0.073 0.000 0.819 250 A HN 0.395 nan 8.150 nan 0.000 0.448 251 A N -0.274 122.522 122.820 -0.040 0.000 1.969 251 A HA 0.018 4.295 4.320 -0.072 0.000 0.218 251 A C 2.174 179.720 177.584 -0.063 0.000 1.169 251 A CA 2.012 54.034 52.037 -0.026 0.000 0.635 251 A CB -0.564 18.444 19.000 0.013 0.000 0.810 251 A HN 1.098 nan 8.150 nan 0.000 0.445 252 S N -0.526 115.132 115.700 -0.070 0.000 2.568 252 S HA 0.089 4.516 4.470 -0.072 0.000 0.232 252 S C 1.249 175.911 174.600 0.103 0.000 0.975 252 S CA 0.584 58.717 58.200 -0.111 0.000 0.949 252 S CB -0.375 62.584 63.200 -0.402 0.000 0.829 252 S HN 0.732 nan 8.310 nan 0.000 0.479 253 S N 0.487 116.229 115.700 0.069 0.000 2.595 253 S HA -0.050 4.377 4.470 -0.072 0.000 0.235 253 S C 1.443 176.079 174.600 0.060 0.000 0.974 253 S CA 0.874 59.130 58.200 0.092 0.000 0.942 253 S CB -1.029 62.192 63.200 0.034 0.000 0.766 253 S HN 0.440 nan 8.310 nan 0.000 0.536 254 T N 1.917 116.492 114.554 0.035 0.000 2.929 254 T HA 0.025 4.332 4.350 -0.072 0.000 0.271 254 T C 0.552 175.258 174.700 0.010 0.000 1.085 254 T CA 1.029 63.135 62.100 0.011 0.000 1.125 254 T CB -0.123 68.737 68.868 -0.014 0.000 0.874 254 T HN 0.652 nan 8.240 nan 0.000 0.494 255 E N 0.730 120.955 120.200 0.043 0.000 2.339 255 E HA 0.343 4.650 4.350 -0.072 0.000 0.262 255 E C -0.842 175.622 176.600 -0.227 0.000 0.934 255 E CA -0.986 55.352 56.400 -0.102 0.000 0.802 255 E CB 1.233 30.843 29.700 -0.150 0.000 1.275 255 E HN 0.066 nan 8.360 nan 0.000 0.427 256 K N 1.565 121.668 120.400 -0.495 0.000 2.263 256 K HA 0.453 4.730 4.320 -0.072 0.000 0.272 256 K C -1.038 175.178 176.600 -0.641 0.000 1.033 256 K CA -0.306 55.765 56.287 -0.361 0.000 0.884 256 K CB 0.255 32.619 32.500 -0.227 0.000 1.107 256 K HN 0.323 nan 8.250 nan 0.000 0.460 257 F N 3.103 123.073 119.950 0.033 0.000 2.536 257 F HA 0.287 4.770 4.527 -0.073 0.000 0.322 257 F C -1.928 173.935 175.800 0.105 0.000 1.144 257 F CA -2.246 55.713 58.000 -0.068 0.000 0.924 257 F CB 1.624 40.531 39.000 -0.155 0.000 1.181 257 F HN 0.384 nan 8.300 nan 0.000 0.438 258 P HA -0.002 nan 4.420 nan 0.000 0.265 258 P C 0.330 177.833 177.300 0.338 0.000 1.187 258 P CA 0.071 63.293 63.100 0.203 0.000 0.766 258 P CB 0.947 32.721 31.700 0.122 0.000 0.820 259 D N 2.134 122.737 120.400 0.337 0.000 2.271 259 D HA -0.141 4.456 4.640 -0.072 0.000 0.207 259 D C 1.782 178.291 176.300 0.348 0.000 0.983 259 D CA 1.473 55.720 54.000 0.412 0.000 0.878 259 D CB -0.684 40.275 40.800 0.265 0.000 0.920 259 D HN 0.589 nan 8.370 nan 0.000 0.479 260 G N 0.380 109.326 108.800 0.244 0.000 2.464 260 G HA2 -0.180 3.737 3.960 -0.072 0.000 0.217 260 G HA3 -0.180 3.737 3.960 -0.072 0.000 0.217 260 G C 1.270 176.269 174.900 0.164 0.000 1.138 260 G CA -0.054 45.157 45.100 0.184 0.000 0.793 260 G HN 0.229 nan 8.290 nan 0.000 0.539 261 F N 0.834 120.780 119.950 -0.007 0.000 2.091 261 F HA -0.116 4.367 4.527 -0.073 0.000 0.299 261 F C 2.101 177.788 175.800 -0.190 0.000 1.103 261 F CA 1.406 59.306 58.000 -0.168 0.000 1.228 261 F CB -0.321 38.457 39.000 -0.369 0.000 0.984 261 F HN 0.238 nan 8.300 nan 0.000 0.477 262 W N 0.333 121.607 121.300 -0.044 0.000 2.611 262 W HA 0.014 4.630 4.660 -0.074 0.000 0.251 262 W C 1.470 178.106 176.519 0.194 0.000 1.265 262 W CA 0.333 57.576 57.345 -0.170 0.000 1.295 262 W CB -0.352 29.063 29.460 -0.075 0.000 1.129 262 W HN 0.022 nan 8.180 nan 0.000 0.630 263 L N -0.006 121.386 121.223 0.283 0.000 2.728 263 L HA 0.372 4.669 4.340 -0.072 0.000 0.238 263 L C 1.863 178.812 176.870 0.133 0.000 1.143 263 L CA 0.460 55.448 54.840 0.246 0.000 0.937 263 L CB -0.400 41.776 42.059 0.195 0.000 1.225 263 L HN 0.162 nan 8.230 nan 0.000 0.507 264 G N 0.449 109.295 108.800 0.077 0.000 2.189 264 G HA2 -0.340 3.577 3.960 -0.072 0.000 0.267 264 G HA3 -0.340 3.577 3.960 -0.072 0.000 0.267 264 G C 0.787 175.711 174.900 0.039 0.000 0.975 264 G CA 0.784 45.901 45.100 0.028 0.000 0.644 264 G HN 0.450 nan 8.290 nan 0.000 0.537 265 E N -0.133 120.102 120.200 0.059 0.000 2.285 265 E HA 0.096 4.403 4.350 -0.072 0.000 0.194 265 E C 1.330 177.973 176.600 0.072 0.000 0.997 265 E CA 1.107 57.546 56.400 0.066 0.000 0.845 265 E CB 0.060 29.806 29.700 0.077 0.000 0.782 265 E HN 0.804 nan 8.360 nan 0.000 0.491 266 Q N -0.240 119.617 119.800 0.096 0.000 2.456 266 Q HA 0.487 4.783 4.340 -0.072 0.000 0.283 266 Q C -0.977 175.134 176.000 0.185 0.000 1.084 266 Q CA -0.672 55.199 55.803 0.114 0.000 0.801 266 Q CB 2.074 30.879 28.738 0.112 0.000 1.434 266 Q HN -0.015 nan 8.270 nan 0.000 0.419 267 L N 1.083 122.390 121.223 0.140 0.000 2.360 267 L HA 0.684 4.981 4.340 -0.072 0.000 0.271 267 L C -0.066 176.845 176.870 0.069 0.000 1.057 267 L CA -1.243 53.694 54.840 0.162 0.000 0.803 267 L CB 1.359 43.456 42.059 0.063 0.000 1.207 267 L HN 0.456 nan 8.230 nan 0.000 0.445 268 V N -1.494 118.430 119.914 0.018 0.000 2.581 268 V HA 0.647 4.724 4.120 -0.072 0.000 0.303 268 V C -0.416 175.429 176.094 -0.414 0.000 1.041 268 V CA -0.644 61.431 62.300 -0.375 0.000 0.907 268 V CB 1.428 32.819 31.823 -0.719 0.000 0.994 268 V HN 0.836 nan 8.190 nan 0.000 0.442 269 c N 4.353 122.565 118.600 -0.646 0.000 2.634 269 c HA 0.804 5.331 4.570 -0.072 0.000 0.313 269 c C -0.921 172.817 174.090 -0.588 0.000 1.198 269 c CA -0.451 55.631 56.329 -0.412 0.000 1.605 269 c CB 1.535 43.901 42.510 -0.240 0.000 2.196 269 c HN 0.990 nan 8.230 nan 0.000 0.486 270 W N 1.677 122.974 121.300 -0.005 0.000 3.129 270 W HA 0.341 4.962 4.660 -0.065 0.000 0.333 270 W C -0.337 176.175 176.519 -0.012 0.000 1.141 270 W CA -0.456 56.879 57.345 -0.017 0.000 1.224 270 W CB 1.228 30.679 29.460 -0.016 0.000 1.393 270 W HN 0.796 nan 8.180 nan 0.000 0.499 271 Q N 2.295 122.218 119.800 0.206 0.000 2.398 271 Q HA 0.182 4.479 4.340 -0.072 0.000 0.329 271 Q C 0.452 176.534 176.000 0.137 0.000 1.079 271 Q CA 0.495 56.372 55.803 0.123 0.000 1.041 271 Q CB 0.750 29.544 28.738 0.094 0.000 1.084 271 Q HN 0.451 nan 8.270 nan 0.000 0.386 272 A N 3.857 126.735 122.820 0.098 0.000 2.580 272 A HA 0.323 4.599 4.320 -0.072 0.000 0.244 272 A C 1.262 178.903 177.584 0.094 0.000 1.045 272 A CA 0.765 52.861 52.037 0.098 0.000 0.761 272 A CB -0.633 18.407 19.000 0.066 0.000 0.962 272 A HN 1.560 nan 8.150 nan 0.000 0.512 273 G N 1.538 110.404 108.800 0.111 0.000 2.157 273 G HA2 -0.177 3.740 3.960 -0.072 0.000 0.248 273 G HA3 -0.177 3.740 3.960 -0.072 0.000 0.248 273 G C 0.633 175.567 174.900 0.057 0.000 0.979 273 G CA 1.150 46.306 45.100 0.094 0.000 0.650 273 G HN 2.256 nan 8.290 nan 0.000 0.529 274 T N -2.305 112.266 114.554 0.027 0.000 3.231 274 T HA 0.433 4.739 4.350 -0.072 0.000 0.292 274 T C 0.656 175.180 174.700 -0.292 0.000 1.001 274 T CA 0.819 62.887 62.100 -0.053 0.000 0.920 274 T CB 0.481 69.361 68.868 0.019 0.000 1.140 274 T HN 0.369 nan 8.240 nan 0.000 0.525 275 T N 5.930 120.240 114.554 -0.406 0.000 2.871 275 T HA 0.215 4.522 4.350 -0.072 0.000 0.296 275 T C -2.256 171.817 174.700 -1.046 0.000 0.998 275 T CA -0.522 60.935 62.100 -1.072 0.000 1.162 275 T CB 0.699 68.840 68.868 -1.210 0.000 0.947 275 T HN 0.221 nan 8.240 nan 0.000 0.536 276 P HA 0.148 nan 4.420 nan 0.000 0.225 276 P C 0.157 177.294 177.300 -0.272 0.000 1.813 276 P CA -0.388 62.387 63.100 -0.542 0.000 1.013 276 P CB -0.234 31.188 31.700 -0.464 0.000 1.961 277 W N 2.176 123.409 121.300 -0.113 0.000 2.338 277 W HA -0.237 4.382 4.660 -0.068 0.000 0.304 277 W C 2.349 178.915 176.519 0.079 0.000 1.212 277 W CA 1.004 58.348 57.345 -0.001 0.000 1.264 277 W CB -0.797 28.634 29.460 -0.047 0.000 1.142 277 W HN 0.265 nan 8.180 nan 0.000 0.512 278 N N 2.218 121.075 118.700 0.262 0.000 2.247 278 N HA -0.229 4.467 4.740 -0.072 0.000 0.189 278 N C 1.330 176.890 175.510 0.083 0.000 1.009 278 N CA 2.196 55.332 53.050 0.143 0.000 0.872 278 N CB -1.287 37.232 38.487 0.053 0.000 0.980 278 N HN 0.467 nan 8.380 nan 0.000 0.436 279 I N -4.391 116.185 120.570 0.010 0.000 3.578 279 I HA 0.270 4.396 4.170 -0.072 0.000 0.295 279 I C -0.311 175.679 176.117 -0.211 0.000 1.280 279 I CA -0.297 60.922 61.300 -0.135 0.000 1.347 279 I CB -0.317 37.538 38.000 -0.242 0.000 1.051 279 I HN -0.242 nan 8.210 nan 0.000 0.460 280 F N 3.731 123.782 119.950 0.168 0.000 2.420 280 F HA 0.562 5.044 4.527 -0.075 0.000 0.342 280 F C -2.071 173.885 175.800 0.259 0.000 1.113 280 F CA -2.696 55.458 58.000 0.257 0.000 1.059 280 F CB 0.746 39.920 39.000 0.290 0.000 1.128 280 F HN -0.147 nan 8.300 nan 0.000 0.475 281 P HA 0.129 nan 4.420 nan 0.000 0.274 281 P C -0.645 176.870 177.300 0.359 0.000 1.237 281 P CA -0.297 62.984 63.100 0.302 0.000 0.793 281 P CB 0.970 32.797 31.700 0.212 0.000 0.977 282 V N -0.383 119.671 119.914 0.233 0.000 2.834 282 V HA 0.434 4.511 4.120 -0.072 0.000 0.301 282 V C 0.159 176.352 176.094 0.165 0.000 1.066 282 V CA -0.391 62.034 62.300 0.209 0.000 1.052 282 V CB 0.124 32.024 31.823 0.127 0.000 1.021 282 V HN 0.277 nan 8.190 nan 0.000 0.480 283 I N 2.717 123.374 120.570 0.145 0.000 2.436 283 I HA 0.450 4.577 4.170 -0.072 0.000 0.289 283 I C -0.076 176.039 176.117 -0.004 0.000 1.010 283 I CA -0.172 61.155 61.300 0.045 0.000 1.098 283 I CB 1.969 39.967 38.000 -0.002 0.000 1.266 283 I HN 0.674 nan 8.210 nan 0.000 0.434 284 S N 6.932 122.602 115.700 -0.050 0.000 2.449 284 S HA 0.615 5.042 4.470 -0.072 0.000 0.310 284 S C -0.396 174.103 174.600 -0.169 0.000 1.096 284 S CA -0.603 57.511 58.200 -0.143 0.000 1.095 284 S CB 1.232 64.336 63.200 -0.160 0.000 1.007 284 S HN 0.355 nan 8.310 nan 0.000 0.474 285 L N 3.856 124.910 121.223 -0.283 0.000 2.287 285 L HA 0.479 4.776 4.340 -0.072 0.000 0.287 285 L C -1.204 175.399 176.870 -0.446 0.000 1.022 285 L CA -0.754 53.903 54.840 -0.304 0.000 0.814 285 L CB 0.580 42.446 42.059 -0.322 0.000 1.217 285 L HN 0.603 nan 8.230 nan 0.000 0.420 286 Y N 3.911 123.928 120.300 -0.472 0.000 2.313 286 Y HA 0.497 5.004 4.550 -0.070 0.000 0.332 286 Y C 0.109 175.689 175.900 -0.533 0.000 1.071 286 Y CA -0.339 57.437 58.100 -0.541 0.000 1.169 286 Y CB 1.195 39.381 38.460 -0.458 0.000 1.192 286 Y HN 0.367 nan 8.280 nan 0.000 0.487 287 L N 4.145 124.968 121.223 -0.668 0.000 2.346 287 L HA 0.465 4.762 4.340 -0.072 0.000 0.274 287 L C 0.010 176.651 176.870 -0.382 0.000 1.007 287 L CA -1.075 53.406 54.840 -0.598 0.000 0.818 287 L CB 1.848 43.361 42.059 -0.910 0.000 1.284 287 L HN 0.624 nan 8.230 nan 0.000 0.424 288 M N 1.619 121.158 119.600 -0.101 0.000 2.248 288 M HA 0.143 4.580 4.480 -0.072 0.000 0.343 288 M C 0.459 176.866 176.300 0.179 0.000 1.243 288 M CA 0.510 55.840 55.300 0.051 0.000 1.025 288 M CB 0.604 33.257 32.600 0.088 0.000 1.759 288 M HN 0.734 nan 8.290 nan 0.000 0.452 289 G N 3.245 112.202 108.800 0.263 0.000 2.583 289 G HA2 0.265 4.182 3.960 -0.072 0.000 0.280 289 G HA3 0.265 4.182 3.960 -0.072 0.000 0.280 289 G C -0.045 175.036 174.900 0.303 0.000 1.376 289 G CA -0.369 44.992 45.100 0.436 0.000 1.043 289 G HN 0.867 nan 8.290 nan 0.000 0.538 290 E N -1.639 118.732 120.200 0.286 0.000 2.385 290 E HA 0.099 4.406 4.350 -0.072 0.000 0.194 290 E C 0.846 177.527 176.600 0.135 0.000 1.013 290 E CA 0.182 56.690 56.400 0.181 0.000 0.866 290 E CB 0.546 30.328 29.700 0.137 0.000 0.832 290 E HN 0.298 nan 8.360 nan 0.000 0.500 291 V N -1.971 118.035 119.914 0.154 0.000 3.046 291 V HA 0.379 4.456 4.120 -0.072 0.000 0.316 291 V C 0.075 176.237 176.094 0.114 0.000 1.104 291 V CA -1.053 61.317 62.300 0.116 0.000 1.006 291 V CB 1.748 33.636 31.823 0.109 0.000 1.058 291 V HN -0.197 nan 8.190 nan 0.000 0.440 292 T N 4.110 118.716 114.554 0.087 0.000 2.822 292 T HA 0.107 4.414 4.350 -0.072 0.000 0.288 292 T C 0.657 175.407 174.700 0.084 0.000 0.991 292 T CA 1.292 63.437 62.100 0.075 0.000 1.176 292 T CB -0.786 68.116 68.868 0.057 0.000 0.951 292 T HN 1.036 nan 8.240 nan 0.000 0.526 293 N N 0.811 119.561 118.700 0.083 0.000 2.741 293 N HA -0.162 4.535 4.740 -0.072 0.000 0.250 293 N C -0.126 175.454 175.510 0.117 0.000 1.115 293 N CA 0.982 54.083 53.050 0.085 0.000 0.724 293 N CB -0.942 37.585 38.487 0.067 0.000 1.090 293 N HN 0.852 nan 8.380 nan 0.000 0.558 294 Q N 0.716 120.605 119.800 0.148 0.000 2.256 294 Q HA 0.694 4.990 4.340 -0.072 0.000 0.257 294 Q C -0.214 175.922 176.000 0.227 0.000 0.936 294 Q CA -0.311 55.617 55.803 0.209 0.000 0.903 294 Q CB 1.549 30.440 28.738 0.256 0.000 1.263 294 Q HN 0.281 nan 8.270 nan 0.000 0.440 295 S N 2.806 118.664 115.700 0.264 0.000 2.638 295 S HA 0.899 5.326 4.470 -0.072 0.000 0.274 295 S C -1.119 173.646 174.600 0.274 0.000 1.157 295 S CA -0.711 57.615 58.200 0.211 0.000 0.826 295 S CB 0.787 64.064 63.200 0.128 0.000 1.139 295 S HN 0.908 nan 8.310 nan 0.000 0.474 296 F N -1.160 118.784 119.950 -0.010 0.000 2.685 296 F HA 0.886 5.369 4.527 -0.074 0.000 0.315 296 F C -0.801 174.711 175.800 -0.481 0.000 1.126 296 F CA -1.253 56.598 58.000 -0.248 0.000 0.950 296 F CB 1.308 40.006 39.000 -0.503 0.000 1.360 296 F HN 0.978 nan 8.300 nan 0.000 0.469 297 R N 2.331 122.480 120.500 -0.586 0.000 2.807 297 R HA 0.868 5.165 4.340 -0.072 0.000 0.276 297 R C -1.491 174.488 176.300 -0.535 0.000 0.979 297 R CA -0.945 54.574 56.100 -0.969 0.000 0.928 297 R CB 2.575 31.818 30.300 -1.762 0.000 1.191 297 R HN 1.026 nan 8.270 nan 0.000 0.471 298 I N -0.655 119.566 120.570 -0.582 0.000 2.509 298 I HA 0.526 4.653 4.170 -0.072 0.000 0.293 298 I C -1.232 174.736 176.117 -0.248 0.000 1.020 298 I CA -0.710 60.316 61.300 -0.456 0.000 1.088 298 I CB 2.675 40.166 38.000 -0.847 0.000 1.267 298 I HN 0.553 nan 8.210 nan 0.000 0.430 299 T N 7.641 122.198 114.554 0.006 0.000 2.792 299 T HA 0.585 4.892 4.350 -0.072 0.000 0.280 299 T C -0.171 174.649 174.700 0.200 0.000 0.990 299 T CA -0.428 61.705 62.100 0.055 0.000 0.960 299 T CB 1.408 70.298 68.868 0.036 0.000 0.939 299 T HN 0.657 nan 8.240 nan 0.000 0.439 300 I N 1.367 122.030 120.570 0.154 0.000 2.562 300 I HA 0.684 4.811 4.170 -0.072 0.000 0.301 300 I C -0.982 175.218 176.117 0.138 0.000 1.003 300 I CA -1.190 60.202 61.300 0.153 0.000 1.127 300 I CB 1.199 39.310 38.000 0.185 0.000 1.304 300 I HN 0.438 nan 8.210 nan 0.000 0.446 301 L N 5.645 126.889 121.223 0.035 0.000 2.379 301 L HA 0.438 4.735 4.340 -0.072 0.000 0.269 301 L C -1.472 175.281 176.870 -0.194 0.000 1.084 301 L CA -1.664 53.146 54.840 -0.050 0.000 0.802 301 L CB 1.227 43.178 42.059 -0.180 0.000 1.175 301 L HN 0.452 nan 8.230 nan 0.000 0.448 302 P HA -0.216 nan 4.420 nan 0.000 0.217 302 P C 1.021 177.862 177.300 -0.764 0.000 1.148 302 P CA 1.227 63.800 63.100 -0.878 0.000 0.834 302 P CB 0.204 31.820 31.700 -0.139 0.000 0.783 303 Q N -0.845 118.503 119.800 -0.753 0.000 2.297 303 Q HA -0.170 4.127 4.340 -0.072 0.000 0.208 303 Q C 2.214 178.004 176.000 -0.350 0.000 0.981 303 Q CA 1.379 56.715 55.803 -0.778 0.000 0.876 303 Q CB -0.593 27.616 28.738 -0.882 0.000 0.921 303 Q HN 0.460 nan 8.270 nan 0.000 0.446 304 Q N -1.380 118.251 119.800 -0.281 0.000 2.204 304 Q HA -0.075 4.221 4.340 -0.072 0.000 0.198 304 Q C 1.088 177.093 176.000 0.010 0.000 0.946 304 Q CA 1.032 56.777 55.803 -0.096 0.000 0.859 304 Q CB 0.188 28.903 28.738 -0.039 0.000 0.946 304 Q HN 0.691 nan 8.270 nan 0.000 0.474 305 Y N -1.860 118.435 120.300 -0.008 0.000 2.457 305 Y HA 0.381 4.889 4.550 -0.070 0.000 0.263 305 Y C 0.136 176.043 175.900 0.012 0.000 1.164 305 Y CA -0.269 57.816 58.100 -0.026 0.000 1.274 305 Y CB 0.208 38.639 38.460 -0.049 0.000 1.097 305 Y HN -0.174 nan 8.280 nan 0.000 0.523 306 L N 3.468 124.669 121.223 -0.036 0.000 2.313 306 L HA 0.471 4.768 4.340 -0.072 0.000 0.273 306 L C -0.435 176.597 176.870 0.269 0.000 1.028 306 L CA -0.384 54.523 54.840 0.111 0.000 0.871 306 L CB 0.985 43.001 42.059 -0.071 0.000 1.242 306 L HN 0.133 nan 8.230 nan 0.000 0.434 307 R N 4.316 124.996 120.500 0.299 0.000 2.265 307 R HA 0.366 4.663 4.340 -0.072 0.000 0.319 307 R C -2.393 174.113 176.300 0.343 0.000 1.006 307 R CA -1.774 54.493 56.100 0.278 0.000 0.880 307 R CB 1.366 31.757 30.300 0.152 0.000 1.077 307 R HN 0.246 nan 8.270 nan 0.000 0.454 308 P HA 0.030 nan 4.420 nan 0.000 0.276 308 P C -0.492 176.797 177.300 -0.018 0.000 1.253 308 P CA -0.127 62.992 63.100 0.032 0.000 0.766 308 P CB 0.894 32.618 31.700 0.039 0.000 0.845 309 V N 4.169 124.036 119.914 -0.078 0.000 2.348 309 V HA 0.176 4.253 4.120 -0.072 0.000 0.270 309 V C 0.826 176.871 176.094 -0.081 0.000 1.037 309 V CA -0.266 62.005 62.300 -0.047 0.000 0.872 309 V CB 0.478 32.293 31.823 -0.014 0.000 1.002 309 V HN 0.548 nan 8.190 nan 0.000 0.464 316 Q N 2.430 122.227 119.800 -0.006 0.000 2.341 316 Q HA 0.405 4.702 4.340 -0.072 0.000 0.325 316 Q C -0.998 175.010 176.000 0.013 0.000 0.920 316 Q CA -0.108 55.698 55.803 0.004 0.000 1.065 316 Q CB 0.480 29.224 28.738 0.010 0.000 1.218 316 Q HN 0.574 nan 8.270 nan 0.000 0.434 317 D N -0.152 120.248 120.400 0.000 0.000 2.217 317 D HA 0.210 4.806 4.640 -0.072 0.000 0.248 317 D C -0.710 175.590 176.300 0.001 0.000 1.008 317 D CA -0.384 53.623 54.000 0.011 0.000 0.914 317 D CB 1.239 42.023 40.800 -0.025 0.000 1.182 317 D HN 0.006 nan 8.370 nan 0.000 0.451 318 D N 0.846 121.277 120.400 0.051 0.000 2.317 318 D HA 0.236 4.833 4.640 -0.072 0.000 0.234 318 D C -0.376 175.835 176.300 -0.148 0.000 1.112 318 D CA -0.093 53.882 54.000 -0.040 0.000 0.840 318 D CB 0.736 41.637 40.800 0.167 0.000 1.078 318 D HN 0.162 nan 8.370 nan 0.000 0.486 319 c N 2.862 121.237 118.600 -0.376 0.000 2.435 319 c HA 0.600 5.127 4.570 -0.072 0.000 0.333 319 c C -0.520 173.281 174.090 -0.482 0.000 1.202 319 c CA -0.712 55.446 56.329 -0.285 0.000 1.830 319 c CB -0.001 42.423 42.510 -0.143 0.000 2.326 319 c HN 0.533 nan 8.230 nan 0.000 0.507 320 Y N 0.467 120.838 120.300 0.118 0.000 2.504 320 Y HA 0.494 5.001 4.550 -0.072 0.000 0.344 320 Y C -0.013 176.019 175.900 0.221 0.000 1.023 320 Y CA -0.739 57.470 58.100 0.181 0.000 1.020 320 Y CB 1.379 39.983 38.460 0.241 0.000 1.282 320 Y HN 0.529 nan 8.280 nan 0.000 0.454 321 K N 2.418 123.014 120.400 0.326 0.000 2.138 321 K HA 0.388 4.665 4.320 -0.072 0.000 0.263 321 K C -1.371 175.340 176.600 0.184 0.000 0.965 321 K CA -0.685 55.732 56.287 0.218 0.000 0.868 321 K CB 0.902 33.473 32.500 0.118 0.000 1.083 321 K HN 0.623 nan 8.250 nan 0.000 0.443 322 F N 3.086 122.879 119.950 -0.262 0.000 2.471 322 F HA 0.277 4.760 4.527 -0.074 0.000 0.365 322 F C 0.161 175.915 175.800 -0.077 0.000 1.095 322 F CA -0.262 57.544 58.000 -0.324 0.000 1.174 322 F CB 0.839 39.285 39.000 -0.923 0.000 1.105 322 F HN 0.617 nan 8.300 nan 0.000 0.535 323 A N 7.749 130.361 122.820 -0.348 0.000 2.630 323 A HA 0.421 4.698 4.320 -0.072 0.000 0.290 323 A C -0.061 177.328 177.584 -0.326 0.000 1.267 323 A CA -0.275 51.628 52.037 -0.223 0.000 0.950 323 A CB -0.846 18.129 19.000 -0.041 0.000 1.144 323 A HN 0.606 nan 8.150 nan 0.000 0.527 324 I N 1.522 121.664 120.570 -0.713 0.000 2.378 324 I HA 0.430 4.557 4.170 -0.072 0.000 0.291 324 I C 0.174 176.207 176.117 -0.140 0.000 0.992 324 I CA -0.336 60.697 61.300 -0.445 0.000 1.154 324 I CB 2.053 39.713 38.000 -0.567 0.000 1.315 324 I HN 0.333 nan 8.210 nan 0.000 0.448 325 S N 4.625 120.298 115.700 -0.044 0.000 2.685 325 S HA 0.499 4.926 4.470 -0.072 0.000 0.282 325 S C -0.983 173.365 174.600 -0.420 0.000 1.159 325 S CA -0.901 57.167 58.200 -0.220 0.000 0.833 325 S CB 2.174 65.273 63.200 -0.168 0.000 1.151 325 S HN 0.634 nan 8.310 nan 0.000 0.485 326 Q N 0.117 119.496 119.800 -0.702 0.000 2.214 326 Q HA 0.659 4.956 4.340 -0.072 0.000 0.251 326 Q C -1.054 174.799 176.000 -0.245 0.000 0.936 326 Q CA -0.481 54.984 55.803 -0.564 0.000 0.894 326 Q CB 1.593 29.908 28.738 -0.705 0.000 1.252 326 Q HN 0.779 nan 8.270 nan 0.000 0.448 327 S N 0.090 115.704 115.700 -0.142 0.000 2.540 327 S HA 0.322 4.749 4.470 -0.072 0.000 0.275 327 S C -0.310 174.241 174.600 -0.082 0.000 1.123 327 S CA -0.374 57.765 58.200 -0.102 0.000 0.907 327 S CB 1.451 64.596 63.200 -0.092 0.000 1.081 327 S HN 0.674 nan 8.310 nan 0.000 0.476 328 S N 1.306 116.954 115.700 -0.087 0.000 2.572 328 S HA 0.144 4.571 4.470 -0.072 0.000 0.228 328 S C 0.751 175.253 174.600 -0.163 0.000 0.963 328 S CA 0.369 58.512 58.200 -0.096 0.000 0.939 328 S CB -0.252 62.914 63.200 -0.058 0.000 0.804 328 S HN 0.876 nan 8.310 nan 0.000 0.480 329 T N -2.046 112.408 114.554 -0.167 0.000 3.288 329 T HA 0.624 4.931 4.350 -0.072 0.000 0.293 329 T C 0.828 175.390 174.700 -0.229 0.000 1.008 329 T CA -0.001 61.982 62.100 -0.194 0.000 0.929 329 T CB 0.084 68.863 68.868 -0.149 0.000 1.152 329 T HN 1.190 nan 8.240 nan 0.000 0.517 330 G N 1.244 109.907 108.800 -0.228 0.000 2.710 330 G HA2 -0.035 3.882 3.960 -0.072 0.000 0.668 330 G HA3 -0.035 3.882 3.960 -0.072 0.000 0.668 330 G C -0.462 174.373 174.900 -0.108 0.000 1.320 330 G CA -0.674 44.318 45.100 -0.180 0.000 0.860 330 G HN 0.497 nan 8.290 nan 0.000 0.538 331 T N 0.093 114.613 114.554 -0.057 0.000 2.901 331 T HA 0.473 4.780 4.350 -0.072 0.000 0.301 331 T C 0.395 175.063 174.700 -0.054 0.000 1.012 331 T CA 0.140 62.223 62.100 -0.028 0.000 1.135 331 T CB 1.372 70.248 68.868 0.013 0.000 0.936 331 T HN 1.157 nan 8.240 nan 0.000 0.539 332 V N 5.113 125.001 119.914 -0.043 0.000 2.349 332 V HA 0.266 4.343 4.120 -0.072 0.000 0.284 332 V C 0.175 176.270 176.094 0.002 0.000 1.014 332 V CA -0.693 61.587 62.300 -0.034 0.000 0.826 332 V CB 1.205 32.998 31.823 -0.050 0.000 1.009 332 V HN 0.926 nan 8.190 nan 0.000 0.431 333 M N 4.629 124.248 119.600 0.031 0.000 3.070 333 M HA 0.260 4.697 4.480 -0.072 0.000 0.275 333 M C 1.137 177.490 176.300 0.089 0.000 1.510 333 M CA 0.317 55.655 55.300 0.063 0.000 1.608 333 M CB -0.038 32.616 32.600 0.090 0.000 1.266 333 M HN 0.806 nan 8.290 nan 0.000 0.514 334 G N 0.896 109.735 108.800 0.065 0.000 2.489 334 G HA2 0.417 4.333 3.960 -0.072 0.000 0.271 334 G HA3 0.417 4.333 3.960 -0.072 0.000 0.271 334 G C 0.913 175.866 174.900 0.088 0.000 1.427 334 G CA 0.029 45.170 45.100 0.069 0.000 1.057 334 G HN 0.699 nan 8.290 nan 0.000 0.532 335 A N -1.522 121.351 122.820 0.088 0.000 2.019 335 A HA 0.014 4.291 4.320 -0.072 0.000 0.219 335 A C 2.526 180.167 177.584 0.095 0.000 1.164 335 A CA 1.755 53.851 52.037 0.099 0.000 0.644 335 A CB -0.635 18.473 19.000 0.179 0.000 0.805 335 A HN 0.484 nan 8.150 nan 0.000 0.449 336 V N 0.330 120.296 119.914 0.087 0.000 2.317 336 V HA -0.301 3.776 4.120 -0.072 0.000 0.251 336 V C 2.383 178.536 176.094 0.099 0.000 1.065 336 V CA 2.111 64.461 62.300 0.083 0.000 1.049 336 V CB -0.531 31.336 31.823 0.072 0.000 0.651 336 V HN 0.557 nan 8.190 nan 0.000 0.450 337 I N -1.134 119.514 120.570 0.129 0.000 2.339 337 I HA -0.106 4.021 4.170 -0.072 0.000 0.245 337 I C 2.324 178.628 176.117 0.312 0.000 1.096 337 I CA 1.622 63.049 61.300 0.212 0.000 1.408 337 I CB -0.984 37.122 38.000 0.176 0.000 1.092 337 I HN 0.290 nan 8.210 nan 0.000 0.423 338 M N 0.069 119.809 119.600 0.233 0.000 2.296 338 M HA -0.156 4.281 4.480 -0.072 0.000 0.265 338 M C 1.982 178.340 176.300 0.097 0.000 1.064 338 M CA 1.288 56.730 55.300 0.236 0.000 1.109 338 M CB -0.424 32.252 32.600 0.126 0.000 1.396 338 M HN 0.177 nan 8.290 nan 0.000 0.430 339 E N 0.420 120.625 120.200 0.008 0.000 2.160 339 E HA -0.161 4.146 4.350 -0.072 0.000 0.195 339 E C 2.076 178.558 176.600 -0.197 0.000 0.991 339 E CA 1.154 57.513 56.400 -0.069 0.000 0.810 339 E CB -0.278 29.410 29.700 -0.020 0.000 0.742 339 E HN 0.635 nan 8.360 nan 0.000 0.466 340 G N -0.255 108.290 108.800 -0.425 0.000 2.509 340 G HA2 -0.117 3.800 3.960 -0.072 0.000 0.218 340 G HA3 -0.117 3.800 3.960 -0.072 0.000 0.218 340 G C 0.241 174.616 174.900 -0.875 0.000 1.124 340 G CA 0.342 44.893 45.100 -0.915 0.000 0.776 340 G HN 0.044 nan 8.290 nan 0.000 0.547 341 F N -2.714 117.280 119.950 0.073 0.000 2.577 341 F HA 0.480 4.964 4.527 -0.071 0.000 0.318 341 F C -0.722 175.124 175.800 0.077 0.000 1.065 341 F CA -1.678 56.379 58.000 0.095 0.000 0.929 341 F CB 1.629 40.743 39.000 0.191 0.000 1.237 341 F HN -0.104 nan 8.300 nan 0.000 0.468 342 Y N 2.398 122.773 120.300 0.126 0.000 2.383 342 Y HA 0.582 5.090 4.550 -0.071 0.000 0.344 342 Y C -0.900 174.869 175.900 -0.218 0.000 0.986 342 Y CA -0.948 57.122 58.100 -0.049 0.000 1.175 342 Y CB 0.740 39.155 38.460 -0.075 0.000 1.152 342 Y HN 0.282 nan 8.280 nan 0.000 0.511 343 V N 7.644 127.180 119.914 -0.630 0.000 2.378 343 V HA 0.314 4.391 4.120 -0.072 0.000 0.288 343 V C -0.651 174.859 176.094 -0.974 0.000 1.016 343 V CA -1.017 60.765 62.300 -0.864 0.000 0.840 343 V CB 1.237 32.611 31.823 -0.747 0.000 0.994 343 V HN 0.547 nan 8.190 nan 0.000 0.431 344 V N 5.620 124.911 119.914 -1.039 0.000 2.383 344 V HA 0.397 4.474 4.120 -0.072 0.000 0.275 344 V C -0.325 175.226 176.094 -0.904 0.000 1.036 344 V CA -0.245 61.585 62.300 -0.784 0.000 0.889 344 V CB 0.942 32.460 31.823 -0.509 0.000 0.985 344 V HN 0.699 nan 8.190 nan 0.000 0.459 345 F N 2.988 122.427 119.950 -0.852 0.000 2.384 345 F HA 0.291 4.775 4.527 -0.072 0.000 0.359 345 F C 0.700 176.144 175.800 -0.593 0.000 1.143 345 F CA -0.472 56.958 58.000 -0.950 0.000 1.216 345 F CB 0.530 38.423 39.000 -1.845 0.000 1.512 345 F HN 0.438 nan 8.300 nan 0.000 0.573 346 D N 3.080 123.368 120.400 -0.187 0.000 2.563 346 D HA 0.130 4.726 4.640 -0.072 0.000 0.222 346 D C 1.347 177.683 176.300 0.059 0.000 1.145 346 D CA -0.046 53.925 54.000 -0.048 0.000 1.001 346 D CB 0.293 41.080 40.800 -0.021 0.000 1.049 346 D HN 0.443 nan 8.370 nan 0.000 0.515 347 R N 1.651 122.223 120.500 0.119 0.000 2.096 347 R HA -0.106 4.191 4.340 -0.072 0.000 0.235 347 R C 2.023 178.451 176.300 0.213 0.000 1.127 347 R CA 1.376 57.641 56.100 0.276 0.000 0.968 347 R CB -0.116 30.383 30.300 0.333 0.000 0.861 347 R HN 0.338 nan 8.270 nan 0.000 0.440 348 A N 1.303 124.213 122.820 0.151 0.000 1.972 348 A HA -0.128 4.149 4.320 -0.072 0.000 0.219 348 A C 1.742 179.365 177.584 0.065 0.000 1.169 348 A CA 1.187 53.290 52.037 0.110 0.000 0.635 348 A CB -0.131 18.924 19.000 0.091 0.000 0.810 348 A HN 0.224 nan 8.150 nan 0.000 0.446 349 R N -1.193 119.329 120.500 0.036 0.000 2.546 349 R HA 0.193 4.490 4.340 -0.072 0.000 0.320 349 R C -0.510 175.799 176.300 0.014 0.000 1.021 349 R CA -0.193 55.902 56.100 -0.008 0.000 1.088 349 R CB 0.226 30.472 30.300 -0.090 0.000 1.278 349 R HN 0.350 nan 8.270 nan 0.000 0.557 350 K N 1.887 122.332 120.400 0.074 0.000 3.278 350 K HA -0.238 4.039 4.320 -0.072 0.000 0.270 350 K C -0.676 175.991 176.600 0.111 0.000 0.955 350 K CA 1.025 57.378 56.287 0.110 0.000 0.723 350 K CB -1.163 31.380 32.500 0.071 0.000 1.382 350 K HN 0.489 nan 8.250 nan 0.000 0.461 351 R N -0.716 119.849 120.500 0.108 0.000 2.739 351 R HA 0.646 4.943 4.340 -0.072 0.000 0.271 351 R C -0.897 175.466 176.300 0.105 0.000 1.010 351 R CA -1.118 55.060 56.100 0.130 0.000 0.897 351 R CB 1.334 31.681 30.300 0.079 0.000 1.236 351 R HN 0.059 nan 8.270 nan 0.000 0.466 352 I N 1.367 121.988 120.570 0.086 0.000 2.406 352 I HA 0.423 4.550 4.170 -0.072 0.000 0.290 352 I C 0.164 176.103 176.117 -0.297 0.000 0.999 352 I CA -0.935 60.209 61.300 -0.259 0.000 1.124 352 I CB 2.136 39.904 38.000 -0.388 0.000 1.289 352 I HN 0.869 nan 8.210 nan 0.000 0.441 353 G N 5.565 113.937 108.800 -0.713 0.000 2.371 353 G HA2 0.691 4.608 3.960 -0.072 0.000 0.326 353 G HA3 0.691 4.608 3.960 -0.072 0.000 0.326 353 G C -1.253 173.018 174.900 -1.048 0.000 1.127 353 G CA -0.222 44.189 45.100 -1.148 0.000 0.885 353 G HN 0.352 nan 8.290 nan 0.000 0.477 354 F N 0.710 120.282 119.950 -0.630 0.000 2.529 354 F HA 0.715 5.197 4.527 -0.074 0.000 0.320 354 F C 0.427 176.014 175.800 -0.355 0.000 1.118 354 F CA -0.547 57.198 58.000 -0.425 0.000 0.915 354 F CB 2.696 41.481 39.000 -0.358 0.000 1.161 354 F HN 0.702 nan 8.300 nan 0.000 0.445 355 A N 1.648 124.449 122.820 -0.032 0.000 2.556 355 A HA 0.724 5.000 4.320 -0.072 0.000 0.294 355 A C -1.190 176.584 177.584 0.317 0.000 1.091 355 A CA -0.903 51.170 52.037 0.060 0.000 0.704 355 A CB 1.589 20.466 19.000 -0.204 0.000 1.300 355 A HN 0.856 nan 8.150 nan 0.000 0.406 356 V N 1.984 122.088 119.914 0.316 0.000 2.655 356 V HA 0.494 4.571 4.120 -0.072 0.000 0.300 356 V C 0.472 176.628 176.094 0.102 0.000 1.044 356 V CA 0.440 62.897 62.300 0.262 0.000 1.095 356 V CB 0.514 32.397 31.823 0.099 0.000 0.952 356 V HN 1.300 nan 8.190 nan 0.000 0.485 357 S N 5.142 120.856 115.700 0.023 0.000 2.592 357 S HA 0.570 4.996 4.470 -0.072 0.000 0.271 357 S C 1.343 175.852 174.600 -0.153 0.000 1.326 357 S CA -0.197 58.006 58.200 0.005 0.000 1.024 357 S CB 1.393 64.614 63.200 0.035 0.000 0.921 357 S HN 1.704 nan 8.310 nan 0.000 0.527 358 A N 0.494 123.263 122.820 -0.086 0.000 2.076 358 A HA -0.125 4.152 4.320 -0.072 0.000 0.220 358 A C 1.838 179.432 177.584 0.017 0.000 1.160 358 A CA 1.395 53.393 52.037 -0.066 0.000 0.653 358 A CB -1.439 17.527 19.000 -0.056 0.000 0.801 358 A HN 1.365 nan 8.150 nan 0.000 0.455 359 c N -0.374 118.235 118.600 0.016 0.000 2.589 359 c HA 0.458 4.985 4.570 -0.072 0.000 0.307 359 c C 0.916 175.021 174.090 0.024 0.000 1.328 359 c CA -0.510 55.843 56.329 0.040 0.000 1.742 359 c CB -2.733 39.791 42.510 0.023 0.000 2.037 359 c HN 0.682 nan 8.230 nan 0.000 0.592 360 H N 0.253 119.212 119.070 -0.186 0.000 2.897 360 H HA 0.451 4.964 4.556 -0.071 0.000 0.347 360 H C 0.335 175.349 175.328 -0.522 0.000 1.068 360 H CA -0.331 55.533 56.048 -0.307 0.000 1.426 360 H CB 0.651 30.247 29.762 -0.277 0.000 1.410 360 H HN 0.358 nan 8.280 nan 0.000 0.597 361 V N 1.062 120.710 119.914 -0.444 0.000 3.051 361 V HA 0.122 4.199 4.120 -0.072 0.000 0.306 361 V C -0.284 175.378 176.094 -0.719 0.000 1.083 361 V CA -0.709 61.277 62.300 -0.524 0.000 1.104 361 V CB 0.542 32.171 31.823 -0.323 0.000 1.027 361 V HN 0.859 nan 8.190 nan 0.000 0.483 362 H N 1.125 120.015 119.070 -0.299 0.000 2.673 362 H HA 0.507 5.024 4.556 -0.065 0.000 0.293 362 H C -0.492 174.656 175.328 -0.299 0.000 1.065 362 H CA -0.233 55.628 56.048 -0.312 0.000 1.236 362 H CB 0.804 30.420 29.762 -0.245 0.000 1.389 362 H HN 0.938 nan 8.280 nan 0.000 0.481 363 D N 1.267 121.531 120.400 -0.227 0.000 2.339 363 D HA -0.005 4.592 4.640 -0.072 0.000 0.245 363 D C 0.949 177.154 176.300 -0.158 0.000 1.115 363 D CA -0.263 53.619 54.000 -0.196 0.000 0.917 363 D CB 1.066 41.767 40.800 -0.165 0.000 1.192 363 D HN 0.753 nan 8.370 nan 0.000 0.428 364 E N 1.141 121.215 120.200 -0.210 0.000 2.472 364 E HA 0.060 4.366 4.350 -0.072 0.000 0.196 364 E C 0.411 176.566 176.600 -0.741 0.000 1.033 364 E CA 0.271 56.380 56.400 -0.484 0.000 0.886 364 E CB 0.089 29.416 29.700 -0.623 0.000 0.944 364 E HN 0.446 nan 8.360 nan 0.000 0.492 365 F N 0.565 120.511 119.950 -0.007 0.000 2.767 365 F HA 0.412 4.934 4.527 -0.009 0.000 0.323 365 F C 0.650 176.453 175.800 0.006 0.000 1.091 365 F CA -0.608 57.395 58.000 0.005 0.000 1.192 365 F CB 0.837 39.846 39.000 0.015 0.000 1.056 365 F HN -0.259 nan 8.300 nan 0.000 0.571 366 R N -0.413 120.159 120.500 0.120 0.000 2.795 366 R HA 0.700 4.996 4.340 -0.072 0.000 0.275 366 R C -1.063 175.243 176.300 0.010 0.000 0.981 366 R CA -0.565 55.581 56.100 0.076 0.000 0.917 366 R CB 2.276 32.623 30.300 0.080 0.000 1.202 366 R HN -0.177 nan 8.270 nan 0.000 0.469 367 T N 0.734 115.307 114.554 0.031 0.000 2.886 367 T HA 0.456 4.763 4.350 -0.072 0.000 0.292 367 T C -0.539 174.198 174.700 0.062 0.000 1.012 367 T CA -0.769 61.349 62.100 0.029 0.000 0.982 367 T CB 1.863 70.782 68.868 0.084 0.000 1.018 367 T HN 0.692 nan 8.240 nan 0.000 0.451 368 A N 2.182 125.035 122.820 0.054 0.000 2.511 368 A HA 0.675 4.952 4.320 -0.072 0.000 0.242 368 A C 0.408 178.119 177.584 0.212 0.000 1.069 368 A CA -0.208 51.887 52.037 0.096 0.000 0.763 368 A CB -0.279 18.682 19.000 -0.064 0.000 1.001 368 A HN 1.221 nan 8.150 nan 0.000 0.498 369 A N 1.751 124.734 122.820 0.272 0.000 2.556 369 A HA 0.700 4.976 4.320 -0.072 0.000 0.294 369 A C -1.094 176.615 177.584 0.208 0.000 1.091 369 A CA -0.471 51.702 52.037 0.228 0.000 0.704 369 A CB 1.627 20.703 19.000 0.126 0.000 1.300 369 A HN 1.320 nan 8.150 nan 0.000 0.406 370 V N 1.663 121.657 119.914 0.134 0.000 2.447 370 V HA 0.485 4.561 4.120 -0.072 0.000 0.292 370 V C -0.528 175.523 176.094 -0.072 0.000 1.021 370 V CA -0.289 62.011 62.300 0.001 0.000 0.850 370 V CB 1.100 32.959 31.823 0.059 0.000 1.005 370 V HN 0.935 nan 8.190 nan 0.000 0.426 371 E N 2.421 122.496 120.200 -0.208 0.000 2.266 371 E HA 0.848 5.155 4.350 -0.072 0.000 0.268 371 E C 0.018 176.322 176.600 -0.493 0.000 0.879 371 E CA -0.593 55.677 56.400 -0.217 0.000 0.762 371 E CB 2.909 32.632 29.700 0.038 0.000 1.199 371 E HN 0.860 nan 8.360 nan 0.000 0.422 372 G N 1.732 110.079 108.800 -0.755 0.000 2.488 372 G HA2 0.415 4.332 3.960 -0.072 0.000 0.301 372 G HA3 0.415 4.332 3.960 -0.072 0.000 0.301 372 G C -2.880 171.754 174.900 -0.443 0.000 1.339 372 G CA -0.787 43.758 45.100 -0.926 0.000 0.803 372 G HN 0.379 nan 8.290 nan 0.000 0.482 373 P HA 0.652 nan 4.420 nan 0.000 0.281 373 P C -1.403 175.730 177.300 -0.278 0.000 1.249 373 P CA -0.293 62.723 63.100 -0.140 0.000 0.810 373 P CB 1.143 32.955 31.700 0.187 0.000 1.008 374 F N -0.160 119.783 119.950 -0.011 0.000 2.507 374 F HA 0.374 4.856 4.527 -0.075 0.000 0.327 374 F C 0.490 176.329 175.800 0.066 0.000 1.068 374 F CA -0.991 57.039 58.000 0.049 0.000 0.965 374 F CB 1.775 40.849 39.000 0.122 0.000 1.192 374 F HN 0.019 nan 8.300 nan 0.000 0.476 375 V N 2.277 122.326 119.914 0.226 0.000 2.465 375 V HA 0.748 4.825 4.120 -0.072 0.000 0.279 375 V C -0.589 175.584 176.094 0.132 0.000 1.045 375 V CA 0.075 62.464 62.300 0.148 0.000 0.938 375 V CB 1.227 33.104 31.823 0.090 0.000 0.986 375 V HN 0.884 nan 8.190 nan 0.000 0.467 376 T N 5.808 120.419 114.554 0.095 0.000 3.105 376 T HA 0.565 4.872 4.350 -0.072 0.000 0.321 376 T C -1.354 173.371 174.700 0.042 0.000 1.135 376 T CA -0.857 61.270 62.100 0.046 0.000 1.053 376 T CB 1.202 70.084 68.868 0.024 0.000 1.133 376 T HN 0.449 nan 8.240 nan 0.000 0.463 377 L N 3.486 124.724 121.223 0.025 0.000 2.360 377 L HA 0.508 4.805 4.340 -0.072 0.000 0.271 377 L C 0.837 177.718 176.870 0.019 0.000 1.057 377 L CA 0.201 55.056 54.840 0.024 0.000 0.803 377 L CB 0.114 42.184 42.059 0.018 0.000 1.207 377 L HN 1.075 nan 8.230 nan 0.000 0.445 378 D N 0.697 121.111 120.400 0.023 0.000 2.751 378 D HA -0.291 4.305 4.640 -0.072 0.000 0.233 378 D C 0.906 177.221 176.300 0.026 0.000 1.149 378 D CA 0.420 54.432 54.000 0.021 0.000 0.682 378 D CB -1.216 39.591 40.800 0.012 0.000 1.068 378 D HN 0.643 nan 8.370 nan 0.000 0.429 379 M N -0.031 119.590 119.600 0.035 0.000 2.610 379 M HA -0.199 4.238 4.480 -0.072 0.000 0.257 379 M C 1.911 178.239 176.300 0.047 0.000 1.070 379 M CA 1.842 57.169 55.300 0.044 0.000 1.047 379 M CB -0.379 32.254 32.600 0.055 0.000 1.386 379 M HN 0.230 nan 8.290 nan 0.000 0.493 380 E N 0.296 120.519 120.200 0.038 0.000 2.017 380 E HA -0.231 4.076 4.350 -0.072 0.000 0.193 380 E C 1.726 178.346 176.600 0.034 0.000 0.997 380 E CA 1.313 57.733 56.400 0.034 0.000 0.804 380 E CB -0.434 29.280 29.700 0.023 0.000 0.757 380 E HN 0.394 nan 8.360 nan 0.000 0.448 381 D N 0.572 120.987 120.400 0.025 0.000 2.218 381 D HA -0.198 4.399 4.640 -0.072 0.000 0.194 381 D C 1.803 178.124 176.300 0.035 0.000 1.007 381 D CA 1.178 55.189 54.000 0.019 0.000 0.879 381 D CB -0.183 40.621 40.800 0.008 0.000 0.918 381 D HN 0.259 nan 8.370 nan 0.000 0.449 382 c N 0.311 118.941 118.600 0.050 0.000 2.446 382 c HA 0.143 4.670 4.570 -0.072 0.000 0.279 382 c C 1.644 175.802 174.090 0.113 0.000 1.366 382 c CA 0.074 56.447 56.329 0.074 0.000 1.763 382 c CB -1.176 41.387 42.510 0.088 0.000 1.929 382 c HN 0.304 nan 8.230 nan 0.000 0.509 383 G N -0.599 108.265 108.800 0.107 0.000 2.365 383 G HA2 0.284 4.201 3.960 -0.072 0.000 0.249 383 G HA3 0.284 4.201 3.960 -0.072 0.000 0.249 383 G C -0.750 174.250 174.900 0.166 0.000 1.288 383 G CA 0.099 45.281 45.100 0.136 0.000 0.887 383 G HN 0.483 nan 8.290 nan 0.000 0.524 384 Y N 3.496 123.855 120.300 0.099 0.000 2.316 384 Y HA 0.308 4.815 4.550 -0.072 0.000 0.331 384 Y C 0.401 176.357 175.900 0.094 0.000 1.083 384 Y CA -0.535 57.632 58.100 0.111 0.000 1.206 384 Y CB 0.611 39.173 38.460 0.171 0.000 1.195 384 Y HN 0.490 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.374 118.700 -0.543 0.000 1.763 385 N HA 0.000 4.697 4.740 -0.072 0.000 0.220 385 N CA 0.000 52.790 53.050 -0.434 0.000 0.885 385 N CB 0.000 38.357 38.487 -0.216 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667