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 3du4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHDLIEKSK KHLWLPFTQM KDYDENPLII ESGTGIKVKD INGKEYYDGF DATA SEQUENCE SSVWLNVHGH RKKELDDAIK KQLGKIAHST LLGMTNVPAT QLAETLIDIS DATA SEQUENCE PKKLTRVFYS DSGAEAMEIA LKMAFQYWKN IGKPEKQKFI AMKNGYHGDT DATA SEQUENCE IGAVSVGSIE LFHHVYGPLM FESYKAPIPY VYRSESGDPD ECRDQXLREL DATA SEQUENCE AQLLEEHHEE IAALSIESMV QGASGMIVMP EGYLAGVREL CTTYDVLMIV DATA SEQUENCE DEVATGFGRT GKMFACEHEN VQPDLMAAGK GITGGYLPIA VTFATEDIYK DATA SEQUENCE AFYDDYENLK TFFHGHSYTG NQLGCAVALE NLALFESENI VEQVAEKSKK DATA SEQUENCE LHFLLQDLHA LPHVGDIRQL GFMCGAELVR SKETKEPYPA DRRIGYKVSL DATA SEQUENCE KMRELGMLTR PLGDVIAFLP PLASTAEELS EMVAIMKQAI HEVTSLED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 T N 1.235 115.828 114.554 0.065 0.000 2.674 2 T HA -0.146 4.482 4.350 0.463 0.000 0.265 2 T C 1.334 176.078 174.700 0.075 0.000 1.039 2 T CA 2.457 64.594 62.100 0.062 0.000 1.150 2 T CB -0.473 68.431 68.868 0.060 0.000 0.864 2 T HN 0.841 nan 8.240 nan 0.000 0.427 3 H N 1.796 120.873 119.070 0.011 0.000 2.422 3 H HA -0.106 4.728 4.556 0.463 0.000 0.298 3 H C 1.876 177.210 175.328 0.010 0.000 1.098 3 H CA 2.068 58.120 56.048 0.007 0.000 1.315 3 H CB -0.150 29.613 29.762 0.002 0.000 1.382 3 H HN 0.573 nan 8.280 nan 0.000 0.523 4 D N -0.482 119.934 120.400 0.026 0.000 2.301 4 D HA -0.105 4.813 4.640 0.463 0.000 0.206 4 D C 2.177 178.460 176.300 -0.029 0.000 0.979 4 D CA 0.189 54.175 54.000 -0.024 0.000 0.874 4 D CB -0.477 40.368 40.800 0.075 0.000 0.968 4 D HN 0.362 nan 8.370 nan 0.000 0.510 5 L N 0.417 121.640 121.223 0.001 0.000 2.046 5 L HA -0.070 4.548 4.340 0.463 0.000 0.208 5 L C 2.132 179.001 176.870 -0.002 0.000 1.077 5 L CA 1.260 56.107 54.840 0.013 0.000 0.747 5 L CB -0.325 41.750 42.059 0.026 0.000 0.896 5 L HN 0.113 nan 8.230 nan 0.000 0.432 6 I N -0.269 120.277 120.570 -0.040 0.000 2.286 6 I HA -0.269 4.179 4.170 0.463 0.000 0.248 6 I C 2.400 178.465 176.117 -0.087 0.000 1.115 6 I CA 1.031 62.298 61.300 -0.054 0.000 1.392 6 I CB -0.085 37.858 38.000 -0.096 0.000 1.065 6 I HN 0.238 nan 8.210 nan 0.000 0.418 7 E N 0.345 120.444 120.200 -0.170 0.000 2.230 7 E HA -0.132 4.496 4.350 0.463 0.000 0.192 7 E C 2.068 178.603 176.600 -0.108 0.000 0.987 7 E CA 0.660 56.961 56.400 -0.165 0.000 0.841 7 E CB 0.016 29.574 29.700 -0.236 0.000 0.783 7 E HN 0.342 nan 8.360 nan 0.000 0.481 8 K N 0.851 121.212 120.400 -0.065 0.000 2.097 8 K HA -0.092 4.506 4.320 0.463 0.000 0.206 8 K C 2.251 178.836 176.600 -0.025 0.000 1.049 8 K CA 1.416 57.681 56.287 -0.037 0.000 0.933 8 K CB -0.083 32.457 32.500 0.068 0.000 0.717 8 K HN 0.082 nan 8.250 nan 0.000 0.442 9 S N 0.711 116.426 115.700 0.025 0.000 2.383 9 S HA -0.125 4.623 4.470 0.463 0.000 0.227 9 S C 1.601 176.238 174.600 0.062 0.000 1.026 9 S CA 0.886 59.123 58.200 0.061 0.000 0.981 9 S CB -0.165 63.116 63.200 0.136 0.000 0.818 9 S HN 0.208 nan 8.310 nan 0.000 0.472 10 K N 1.029 121.475 120.400 0.077 0.000 2.288 10 K HA 0.080 4.678 4.320 0.463 0.000 0.201 10 K C 2.190 178.756 176.600 -0.057 0.000 1.048 10 K CA 0.887 57.213 56.287 0.065 0.000 0.956 10 K CB -0.062 32.456 32.500 0.030 0.000 0.746 10 K HN 0.437 nan 8.250 nan 0.000 0.461 11 K N 0.023 120.324 120.400 -0.165 0.000 2.168 11 K HA -0.013 4.585 4.320 0.463 0.000 0.201 11 K C 1.326 177.722 176.600 -0.340 0.000 1.049 11 K CA 0.650 56.740 56.287 -0.329 0.000 0.974 11 K CB 0.394 32.556 32.500 -0.564 0.000 0.792 11 K HN 0.168 nan 8.250 nan 0.000 0.463 12 H N -0.672 118.400 119.070 0.004 0.000 2.827 12 H HA 0.241 5.075 4.556 0.463 0.000 0.269 12 H C -0.016 175.324 175.328 0.021 0.000 1.031 12 H CA -0.088 55.967 56.048 0.011 0.000 1.202 12 H CB 0.599 30.366 29.762 0.008 0.000 1.511 12 H HN 0.042 nan 8.280 nan 0.000 0.517 13 L N 0.537 121.814 121.223 0.089 0.000 2.334 13 L HA 0.224 4.842 4.340 0.463 0.000 0.275 13 L C -0.662 176.272 176.870 0.106 0.000 1.036 13 L CA -0.692 54.185 54.840 0.061 0.000 0.807 13 L CB 1.800 43.834 42.059 -0.042 0.000 1.231 13 L HN 0.106 nan 8.230 nan 0.000 0.438 14 W N 4.876 126.123 121.300 -0.088 0.000 2.499 14 W HA 0.514 5.451 4.660 0.462 0.000 0.320 14 W C -1.644 174.803 176.519 -0.120 0.000 1.010 14 W CA -1.201 56.088 57.345 -0.093 0.000 1.267 14 W CB 0.831 30.253 29.460 -0.063 0.000 1.316 14 W HN 0.243 nan 8.180 nan 0.000 0.431 15 L N 7.865 129.230 121.223 0.236 0.000 2.399 15 L HA 0.487 5.105 4.340 0.463 0.000 0.265 15 L C -1.436 175.459 176.870 0.043 0.000 1.089 15 L CA -1.985 52.880 54.840 0.041 0.000 0.802 15 L CB 0.936 42.944 42.059 -0.085 0.000 1.180 15 L HN 0.241 nan 8.230 nan 0.000 0.454 16 P HA 0.076 nan 4.420 nan 0.000 0.276 16 P C -0.243 177.084 177.300 0.045 0.000 1.230 16 P CA -0.173 62.882 63.100 -0.075 0.000 0.776 16 P CB 0.378 32.057 31.700 -0.036 0.000 0.888 17 F N -0.791 119.101 119.950 -0.097 0.000 3.097 17 F HA -0.224 4.584 4.527 0.468 0.000 0.278 17 F C 0.821 176.610 175.800 -0.018 0.000 0.917 17 F CA 1.866 59.802 58.000 -0.107 0.000 0.962 17 F CB -2.294 36.591 39.000 -0.191 0.000 0.964 17 F HN 0.434 nan 8.300 nan 0.000 0.668 18 T N -1.769 112.869 114.554 0.140 0.000 2.881 18 T HA 0.547 5.175 4.350 0.463 0.000 0.290 18 T C -0.663 174.104 174.700 0.111 0.000 1.000 18 T CA -0.899 61.281 62.100 0.134 0.000 0.978 18 T CB 1.929 70.878 68.868 0.136 0.000 0.997 18 T HN 0.089 nan 8.240 nan 0.000 0.443 19 Q N 4.197 124.038 119.800 0.067 0.000 2.281 19 Q HA 0.247 4.864 4.340 0.463 0.000 0.267 19 Q C 0.922 176.949 176.000 0.045 0.000 1.053 19 Q CA -0.297 55.523 55.803 0.029 0.000 0.905 19 Q CB 0.594 29.317 28.738 -0.025 0.000 1.195 19 Q HN 0.741 nan 8.270 nan 0.000 0.398 20 M N 3.323 122.934 119.600 0.019 0.000 2.460 20 M HA -0.099 4.659 4.480 0.463 0.000 0.263 20 M C 1.278 177.617 176.300 0.066 0.000 1.071 20 M CA 1.217 56.544 55.300 0.046 0.000 1.096 20 M CB -0.507 32.046 32.600 -0.078 0.000 1.408 20 M HN 0.696 nan 8.290 nan 0.000 0.463 21 K N 0.466 120.871 120.400 0.008 0.000 2.097 21 K HA -0.162 4.436 4.320 0.463 0.000 0.205 21 K C 1.270 177.880 176.600 0.017 0.000 1.050 21 K CA 1.318 57.605 56.287 -0.001 0.000 0.938 21 K CB 0.184 32.667 32.500 -0.027 0.000 0.718 21 K HN 0.147 nan 8.250 nan 0.000 0.442 22 D N -0.312 120.101 120.400 0.021 0.000 2.117 22 D HA -0.182 4.736 4.640 0.463 0.000 0.198 22 D C 1.637 178.003 176.300 0.110 0.000 0.982 22 D CA 0.978 55.006 54.000 0.047 0.000 0.828 22 D CB -0.309 40.461 40.800 -0.049 0.000 0.967 22 D HN 0.271 nan 8.370 nan 0.000 0.464 23 Y N 2.034 122.358 120.300 0.039 0.000 2.114 23 Y HA -0.215 4.612 4.550 0.462 0.000 0.284 23 Y C 1.696 177.609 175.900 0.022 0.000 1.143 23 Y CA 1.803 59.929 58.100 0.044 0.000 1.135 23 Y CB -0.243 38.237 38.460 0.033 0.000 0.980 23 Y HN -0.183 nan 8.280 nan 0.000 0.499 24 D N 0.158 120.549 120.400 -0.016 0.000 2.116 24 D HA -0.219 4.699 4.640 0.463 0.000 0.193 24 D C 2.040 178.250 176.300 -0.150 0.000 0.998 24 D CA 1.825 55.765 54.000 -0.099 0.000 0.836 24 D CB -0.442 40.357 40.800 -0.000 0.000 0.951 24 D HN 0.443 nan 8.370 nan 0.000 0.449 25 E N 0.128 120.278 120.200 -0.084 0.000 2.153 25 E HA -0.077 4.551 4.350 0.463 0.000 0.194 25 E C 0.012 176.559 176.600 -0.090 0.000 0.988 25 E CA 0.874 57.239 56.400 -0.059 0.000 0.811 25 E CB 0.125 29.822 29.700 -0.005 0.000 0.746 25 E HN 0.083 nan 8.360 nan 0.000 0.466 26 N N 0.776 119.389 118.700 -0.144 0.000 2.711 26 N HA 0.175 5.193 4.740 0.463 0.000 0.263 26 N C -2.784 172.552 175.510 -0.289 0.000 1.667 26 N CA -0.946 52.018 53.050 -0.144 0.000 0.785 26 N CB 1.667 40.127 38.487 -0.045 0.000 1.231 26 N HN 0.124 nan 8.380 nan 0.000 0.503 27 P HA 0.234 nan 4.420 nan 0.000 0.274 27 P C -0.550 176.609 177.300 -0.236 0.000 1.231 27 P CA -0.507 62.188 63.100 -0.676 0.000 0.790 27 P CB 1.478 32.864 31.700 -0.524 0.000 0.951 28 L N 2.829 124.017 121.223 -0.058 0.000 2.580 28 L HA 0.466 5.084 4.340 0.463 0.000 0.266 28 L C -1.423 175.506 176.870 0.098 0.000 0.955 28 L CA -0.264 54.589 54.840 0.022 0.000 0.886 28 L CB 1.047 43.090 42.059 -0.026 0.000 1.263 28 L HN 0.228 nan 8.230 nan 0.000 0.406 29 I N 6.301 126.910 120.570 0.065 0.000 2.382 29 I HA 0.393 4.841 4.170 0.463 0.000 0.285 29 I C -0.464 175.673 176.117 0.033 0.000 1.007 29 I CA -0.756 60.583 61.300 0.065 0.000 1.142 29 I CB 1.568 39.611 38.000 0.071 0.000 1.289 29 I HN 0.393 nan 8.210 nan 0.000 0.453 30 I N 5.556 126.133 120.570 0.012 0.000 2.474 30 I HA 0.145 4.593 4.170 0.463 0.000 0.287 30 I C 1.076 177.191 176.117 -0.004 0.000 1.048 30 I CA 0.390 61.687 61.300 -0.004 0.000 1.383 30 I CB 1.181 39.160 38.000 -0.033 0.000 1.412 30 I HN 0.755 nan 8.210 nan 0.000 0.531 31 E N 3.195 123.393 120.200 -0.002 0.000 2.306 31 E HA 0.075 4.702 4.350 0.463 0.000 0.201 31 E C -0.023 176.564 176.600 -0.022 0.000 0.874 31 E CA 0.223 56.620 56.400 -0.005 0.000 0.972 31 E CB 0.707 30.413 29.700 0.010 0.000 0.957 31 E HN 0.787 nan 8.360 nan 0.000 0.492 32 S N -1.532 114.146 115.700 -0.036 0.000 2.656 32 S HA 0.791 5.539 4.470 0.463 0.000 0.273 32 S C -0.294 174.243 174.600 -0.105 0.000 1.168 32 S CA -0.563 57.606 58.200 -0.051 0.000 0.817 32 S CB 1.737 64.924 63.200 -0.022 0.000 1.146 32 S HN 0.150 nan 8.310 nan 0.000 0.475 33 G N -0.368 108.365 108.800 -0.112 0.000 2.696 33 G HA2 0.661 4.899 3.960 0.463 0.000 0.295 33 G HA3 0.661 4.899 3.960 0.463 0.000 0.295 33 G C -1.604 173.312 174.900 0.028 0.000 1.398 33 G CA -0.688 44.316 45.100 -0.160 0.000 0.920 33 G HN 0.803 nan 8.290 nan 0.000 0.492 34 T N 0.489 115.082 114.554 0.066 0.000 3.011 34 T HA 0.624 5.252 4.350 0.463 0.000 0.303 34 T C 0.870 175.647 174.700 0.128 0.000 0.997 34 T CA 0.703 62.861 62.100 0.095 0.000 1.007 34 T CB 1.059 69.954 68.868 0.045 0.000 1.017 34 T HN 2.067 nan 8.240 nan 0.000 0.443 35 G N 3.122 112.015 108.800 0.155 0.000 2.634 35 G HA2 -0.300 3.938 3.960 0.463 0.000 0.309 35 G HA3 -0.300 3.938 3.960 0.463 0.000 0.309 35 G C 0.805 175.837 174.900 0.221 0.000 1.265 35 G CA 0.689 45.881 45.100 0.154 0.000 0.998 35 G HN 1.289 nan 8.290 nan 0.000 0.551 36 I N -1.034 119.645 120.570 0.183 0.000 3.806 36 I HA 0.525 4.973 4.170 0.463 0.000 0.321 36 I C 0.504 176.751 176.117 0.217 0.000 1.315 36 I CA 0.110 61.549 61.300 0.232 0.000 1.148 36 I CB -0.157 37.975 38.000 0.220 0.000 1.028 36 I HN 0.210 nan 8.210 nan 0.000 0.415 37 K N 1.710 122.190 120.400 0.133 0.000 2.259 37 K HA 0.673 5.271 4.320 0.463 0.000 0.252 37 K C -0.576 176.029 176.600 0.009 0.000 0.936 37 K CA -0.935 55.371 56.287 0.031 0.000 0.810 37 K CB 3.120 35.547 32.500 -0.122 0.000 1.143 37 K HN 0.144 nan 8.250 nan 0.000 0.427 38 V N -1.205 118.713 119.914 0.006 0.000 2.881 38 V HA 0.616 5.014 4.120 0.463 0.000 0.316 38 V C -0.758 175.389 176.094 0.089 0.000 1.070 38 V CA -0.852 61.407 62.300 -0.070 0.000 0.976 38 V CB 1.719 33.459 31.823 -0.138 0.000 1.038 38 V HN 0.763 nan 8.190 nan 0.000 0.446 39 K N 1.809 122.241 120.400 0.055 0.000 2.397 39 K HA 0.471 5.069 4.320 0.463 0.000 0.253 39 K C -1.008 175.662 176.600 0.115 0.000 0.932 39 K CA -0.490 55.861 56.287 0.106 0.000 0.795 39 K CB 1.854 34.371 32.500 0.027 0.000 1.159 39 K HN 1.080 nan 8.250 nan 0.000 0.424 40 D N 2.951 123.473 120.400 0.203 0.000 2.451 40 D HA 0.024 4.942 4.640 0.463 0.000 0.259 40 D C 1.429 177.778 176.300 0.081 0.000 1.201 40 D CA -0.414 53.670 54.000 0.141 0.000 1.028 40 D CB 0.395 41.316 40.800 0.203 0.000 1.095 40 D HN 0.590 nan 8.370 nan 0.000 0.539 41 I N -3.050 117.557 120.570 0.062 0.000 3.001 41 I HA -0.014 4.434 4.170 0.463 0.000 0.268 41 I C 0.459 176.600 176.117 0.040 0.000 1.267 41 I CA 0.593 61.919 61.300 0.043 0.000 1.472 41 I CB -0.773 37.250 38.000 0.038 0.000 1.089 41 I HN 0.185 nan 8.210 nan 0.000 0.468 42 N N 1.253 119.982 118.700 0.049 0.000 2.336 42 N HA 0.225 5.243 4.740 0.463 0.000 0.189 42 N C 1.238 176.760 175.510 0.021 0.000 1.113 42 N CA 0.559 53.630 53.050 0.034 0.000 0.858 42 N CB 0.656 39.165 38.487 0.036 0.000 0.970 42 N HN 0.597 nan 8.380 nan 0.000 0.471 43 G N 1.539 110.354 108.800 0.025 0.000 2.176 43 G HA2 -0.343 3.895 3.960 0.463 0.000 0.253 43 G HA3 -0.343 3.895 3.960 0.463 0.000 0.253 43 G C 0.133 175.019 174.900 -0.023 0.000 0.979 43 G CA -0.053 45.049 45.100 0.004 0.000 0.641 43 G HN 0.385 nan 8.290 nan 0.000 0.530 44 K N 1.183 121.567 120.400 -0.027 0.000 2.368 44 K HA 0.416 5.014 4.320 0.463 0.000 0.282 44 K C 0.165 176.615 176.600 -0.250 0.000 1.035 44 K CA -0.086 56.105 56.287 -0.159 0.000 0.973 44 K CB 0.296 32.678 32.500 -0.197 0.000 0.957 44 K HN 0.383 nan 8.250 nan 0.000 0.474 45 E N 2.867 122.852 120.200 -0.358 0.000 2.204 45 E HA 0.238 4.866 4.350 0.463 0.000 0.276 45 E C -1.356 174.967 176.600 -0.463 0.000 0.974 45 E CA -0.772 55.467 56.400 -0.268 0.000 0.815 45 E CB 1.130 30.726 29.700 -0.174 0.000 1.119 45 E HN 0.420 nan 8.360 nan 0.000 0.393 46 Y N 0.392 120.655 120.300 -0.062 0.000 2.457 46 Y HA 0.251 5.079 4.550 0.463 0.000 0.343 46 Y C -0.671 175.216 175.900 -0.022 0.000 0.994 46 Y CA -1.053 57.041 58.100 -0.010 0.000 1.031 46 Y CB 0.869 39.340 38.460 0.019 0.000 1.246 46 Y HN 0.450 nan 8.280 nan 0.000 0.449 47 Y N 1.271 121.680 120.300 0.181 0.000 2.511 47 Y HA 0.030 4.859 4.550 0.465 0.000 0.332 47 Y C 0.743 176.764 175.900 0.202 0.000 1.177 47 Y CA 0.142 58.342 58.100 0.167 0.000 1.422 47 Y CB 0.425 38.964 38.460 0.131 0.000 1.271 47 Y HN 0.524 nan 8.280 nan 0.000 0.550 48 D N 2.695 123.323 120.400 0.380 0.000 2.558 48 D HA 0.135 5.053 4.640 0.463 0.000 0.221 48 D C 1.049 177.600 176.300 0.419 0.000 1.143 48 D CA 0.082 54.324 54.000 0.404 0.000 1.010 48 D CB 0.046 41.116 40.800 0.449 0.000 1.068 48 D HN 0.826 nan 8.370 nan 0.000 0.511 49 G N 1.423 110.443 108.800 0.366 0.000 2.813 49 G HA2 -0.074 4.164 3.960 0.463 0.000 0.209 49 G HA3 -0.074 4.164 3.960 0.463 0.000 0.209 49 G C 0.944 176.101 174.900 0.428 0.000 1.150 49 G CA -0.198 45.129 45.100 0.378 0.000 0.785 49 G HN 0.563 nan 8.290 nan 0.000 0.535 50 F N -1.238 118.851 119.950 0.231 0.000 2.735 50 F HA 0.450 5.253 4.527 0.460 0.000 0.304 50 F C 0.788 176.772 175.800 0.306 0.000 1.119 50 F CA -0.376 57.795 58.000 0.284 0.000 1.280 50 F CB 0.145 39.344 39.000 0.332 0.000 0.994 50 F HN -0.010 nan 8.300 nan 0.000 0.520 51 S N 0.732 116.694 115.700 0.436 0.000 3.521 51 S HA -0.290 4.458 4.470 0.463 0.000 0.362 51 S C 0.648 175.266 174.600 0.029 0.000 1.044 51 S CA 0.990 59.320 58.200 0.216 0.000 1.091 51 S CB -2.151 61.155 63.200 0.178 0.000 0.908 51 S HN 0.764 nan 8.310 nan 0.000 0.473 52 S N -1.767 113.855 115.700 -0.130 0.000 3.706 52 S HA -0.186 4.562 4.470 0.463 0.000 0.363 52 S C 0.501 174.700 174.600 -0.668 0.000 0.999 52 S CA 0.467 58.412 58.200 -0.425 0.000 1.143 52 S CB -1.489 61.691 63.200 -0.034 0.000 0.902 52 S HN 1.732 nan 8.310 nan 0.000 0.476 53 V N -1.268 117.970 119.914 -1.126 0.000 6.263 53 V HA -0.272 4.126 4.120 0.463 0.000 0.332 53 V C 0.702 176.521 176.094 -0.459 0.000 0.485 53 V CA 1.418 63.145 62.300 -0.954 0.000 0.671 53 V CB -2.080 29.208 31.823 -0.891 0.000 0.280 53 V HN 1.267 nan 8.190 nan 0.000 1.039 54 W N -2.667 118.539 121.300 -0.158 0.000 2.780 54 W HA -0.238 4.706 4.660 0.473 0.000 0.302 54 W C 1.032 177.551 176.519 0.001 0.000 1.172 54 W CA 0.839 58.164 57.345 -0.033 0.000 0.574 54 W CB -2.088 27.373 29.460 0.003 0.000 2.226 54 W HN 0.712 nan 8.180 nan 0.000 1.255 55 L N -2.625 118.683 121.223 0.141 0.000 2.902 55 L HA 0.376 4.994 4.340 0.463 0.000 0.254 55 L C 0.531 177.443 176.870 0.069 0.000 1.115 55 L CA 0.472 55.372 54.840 0.099 0.000 0.947 55 L CB -0.102 41.985 42.059 0.047 0.000 1.369 55 L HN -0.048 nan 8.230 nan 0.000 0.538 56 N N 0.743 119.470 118.700 0.045 0.000 2.430 56 N HA 0.299 5.317 4.740 0.463 0.000 0.265 56 N C 0.641 176.149 175.510 -0.003 0.000 1.100 56 N CA -0.087 52.965 53.050 0.003 0.000 0.961 56 N CB 1.682 40.122 38.487 -0.079 0.000 1.075 56 N HN 0.057 nan 8.380 nan 0.000 0.478 57 V N 2.877 122.758 119.914 -0.054 0.000 2.521 57 V HA 0.005 4.403 4.120 0.463 0.000 0.239 57 V C 1.015 176.932 176.094 -0.296 0.000 1.053 57 V CA 0.841 63.014 62.300 -0.212 0.000 1.073 57 V CB -0.407 31.184 31.823 -0.386 0.000 0.746 57 V HN 0.766 nan 8.190 nan 0.000 0.476 58 H N 0.203 119.277 119.070 0.005 0.000 2.542 58 H HA 0.487 5.322 4.556 0.465 0.000 0.283 58 H C 1.119 176.457 175.328 0.016 0.000 1.059 58 H CA 0.843 56.888 56.048 -0.006 0.000 1.162 58 H CB 0.492 30.244 29.762 -0.018 0.000 1.539 58 H HN 0.499 nan 8.280 nan 0.000 0.543 59 G N 0.801 109.638 108.800 0.062 0.000 2.728 59 G HA2 -0.211 4.027 3.960 0.463 0.000 0.294 59 G HA3 -0.211 4.027 3.960 0.463 0.000 0.294 59 G C -1.099 173.769 174.900 -0.054 0.000 1.342 59 G CA -0.756 44.358 45.100 0.023 0.000 0.866 59 G HN 0.497 nan 8.290 nan 0.000 0.534 60 H N -0.289 118.874 119.070 0.155 0.000 2.525 60 H HA 0.749 5.583 4.556 0.463 0.000 0.340 60 H C 1.096 176.510 175.328 0.143 0.000 1.168 60 H CA -0.046 56.080 56.048 0.131 0.000 1.247 60 H CB 0.884 30.680 29.762 0.056 0.000 1.568 60 H HN 0.771 nan 8.280 nan 0.000 0.536 61 R N 0.343 121.001 120.500 0.263 0.000 3.301 61 R HA -0.205 4.413 4.340 0.463 0.000 0.249 61 R C -0.591 175.836 176.300 0.212 0.000 0.964 61 R CA 0.199 56.432 56.100 0.221 0.000 0.653 61 R CB -0.882 29.500 30.300 0.137 0.000 1.043 61 R HN 0.360 nan 8.270 nan 0.000 0.454 62 K N 1.800 122.365 120.400 0.275 0.000 2.336 62 K HA 0.008 4.606 4.320 0.463 0.000 0.290 62 K C 1.158 177.798 176.600 0.066 0.000 1.067 62 K CA 0.262 56.628 56.287 0.130 0.000 0.962 62 K CB 0.731 33.280 32.500 0.082 0.000 1.008 62 K HN 0.164 nan 8.250 nan 0.000 0.467 63 K N 2.985 123.409 120.400 0.040 0.000 2.059 63 K HA -0.295 4.303 4.320 0.463 0.000 0.212 63 K C 0.684 177.275 176.600 -0.015 0.000 1.050 63 K CA 2.287 58.587 56.287 0.022 0.000 0.927 63 K CB 0.138 32.646 32.500 0.013 0.000 0.714 63 K HN 0.647 nan 8.250 nan 0.000 0.447 64 E N 0.505 120.670 120.200 -0.060 0.000 2.077 64 E HA -0.178 4.449 4.350 0.463 0.000 0.193 64 E C 1.905 178.438 176.600 -0.112 0.000 0.989 64 E CA 1.059 57.409 56.400 -0.085 0.000 0.800 64 E CB -0.145 29.485 29.700 -0.117 0.000 0.746 64 E HN 0.165 nan 8.360 nan 0.000 0.452 65 L N 1.132 122.244 121.223 -0.184 0.000 2.083 65 L HA -0.171 4.447 4.340 0.463 0.000 0.209 65 L C 1.560 178.326 176.870 -0.173 0.000 1.083 65 L CA 1.701 56.348 54.840 -0.322 0.000 0.752 65 L CB -0.728 40.889 42.059 -0.736 0.000 0.899 65 L HN 0.090 nan 8.230 nan 0.000 0.433 66 D N -0.500 119.892 120.400 -0.013 0.000 2.097 66 D HA -0.158 4.759 4.640 0.463 0.000 0.197 66 D C 1.805 178.131 176.300 0.044 0.000 0.984 66 D CA 1.112 55.173 54.000 0.103 0.000 0.826 66 D CB -0.048 40.823 40.800 0.119 0.000 0.973 66 D HN 0.269 nan 8.370 nan 0.000 0.460 67 D N 0.351 120.757 120.400 0.010 0.000 2.117 67 D HA -0.101 4.817 4.640 0.463 0.000 0.197 67 D C 1.980 178.277 176.300 -0.004 0.000 0.987 67 D CA 1.219 55.221 54.000 0.003 0.000 0.829 67 D CB -0.314 40.481 40.800 -0.007 0.000 0.961 67 D HN 0.135 nan 8.370 nan 0.000 0.460 68 A N 0.888 123.693 122.820 -0.025 0.000 1.908 68 A HA -0.161 4.437 4.320 0.463 0.000 0.218 68 A C 2.387 179.964 177.584 -0.011 0.000 1.181 68 A CA 1.037 53.057 52.037 -0.029 0.000 0.627 68 A CB -0.683 18.282 19.000 -0.057 0.000 0.818 68 A HN 0.210 nan 8.150 nan 0.000 0.445 69 I N -0.859 119.713 120.570 0.004 0.000 2.252 69 I HA -0.237 4.211 4.170 0.463 0.000 0.245 69 I C 2.465 178.599 176.117 0.028 0.000 1.102 69 I CA 1.437 62.754 61.300 0.029 0.000 1.385 69 I CB -0.441 37.603 38.000 0.074 0.000 1.064 69 I HN 0.306 nan 8.210 nan 0.000 0.414 70 K N 1.079 121.497 120.400 0.030 0.000 2.044 70 K HA -0.258 4.340 4.320 0.463 0.000 0.210 70 K C 2.212 178.821 176.600 0.015 0.000 1.049 70 K CA 1.598 57.900 56.287 0.024 0.000 0.927 70 K CB -0.216 32.299 32.500 0.024 0.000 0.713 70 K HN 0.188 nan 8.250 nan 0.000 0.443 71 K N 0.931 121.337 120.400 0.009 0.000 2.103 71 K HA -0.264 4.334 4.320 0.463 0.000 0.207 71 K C 2.270 178.872 176.600 0.004 0.000 1.048 71 K CA 1.657 57.947 56.287 0.004 0.000 0.930 71 K CB 0.056 32.555 32.500 -0.001 0.000 0.716 71 K HN -0.013 nan 8.250 nan 0.000 0.444 72 Q N 0.882 120.685 119.800 0.005 0.000 2.123 72 Q HA -0.022 4.596 4.340 0.463 0.000 0.199 72 Q C 1.958 177.964 176.000 0.010 0.000 0.966 72 Q CA 1.155 56.961 55.803 0.004 0.000 0.845 72 Q CB -0.126 28.613 28.738 0.002 0.000 0.907 72 Q HN 0.356 nan 8.270 nan 0.000 0.439 73 L N -0.629 120.603 121.223 0.015 0.000 2.089 73 L HA -0.192 4.426 4.340 0.463 0.000 0.213 73 L C 2.048 178.926 176.870 0.014 0.000 1.079 73 L CA 1.327 56.178 54.840 0.018 0.000 0.758 73 L CB -0.743 41.328 42.059 0.020 0.000 0.891 73 L HN 0.414 nan 8.230 nan 0.000 0.433 74 G N -1.158 107.648 108.800 0.010 0.000 2.776 74 G HA2 -0.102 4.136 3.960 0.463 0.000 0.209 74 G HA3 -0.102 4.136 3.960 0.463 0.000 0.209 74 G C 1.528 176.431 174.900 0.005 0.000 1.145 74 G CA 0.325 45.430 45.100 0.008 0.000 0.791 74 G HN 0.363 nan 8.290 nan 0.000 0.530 75 K N -1.344 119.059 120.400 0.004 0.000 2.431 75 K HA 0.506 5.104 4.320 0.463 0.000 0.213 75 K C -0.113 176.487 176.600 0.001 0.000 1.258 75 K CA -0.069 56.218 56.287 0.000 0.000 0.845 75 K CB 0.932 33.430 32.500 -0.004 0.000 1.498 75 K HN 0.181 nan 8.250 nan 0.000 0.451 76 I N -1.186 119.385 120.570 0.003 0.000 2.763 76 I HA 0.151 4.599 4.170 0.463 0.000 0.292 76 I C -1.140 174.989 176.117 0.020 0.000 1.610 76 I CA -0.260 61.044 61.300 0.008 0.000 1.002 76 I CB 2.099 40.094 38.000 -0.008 0.000 1.416 76 I HN 0.194 nan 8.210 nan 0.000 0.479 77 A N 4.271 127.119 122.820 0.046 0.000 1.920 77 A HA 0.207 4.805 4.320 0.463 0.000 0.209 77 A C 0.194 177.867 177.584 0.147 0.000 1.229 77 A CA 0.974 53.058 52.037 0.078 0.000 0.671 77 A CB -0.098 18.951 19.000 0.083 0.000 0.886 77 A HN 0.791 nan 8.150 nan 0.000 0.461 78 H N -0.372 118.725 119.070 0.044 0.000 3.096 78 H HA 0.531 5.365 4.556 0.463 0.000 0.335 78 H C -0.824 174.511 175.328 0.013 0.000 0.990 78 H CA -0.152 55.927 56.048 0.053 0.000 1.393 78 H CB 1.468 31.322 29.762 0.153 0.000 1.742 78 H HN 0.292 nan 8.280 nan 0.000 0.501 79 S N 2.816 118.229 115.700 -0.479 0.000 2.638 79 S HA 0.478 5.226 4.470 0.463 0.000 0.302 79 S C -0.211 174.012 174.600 -0.629 0.000 1.096 79 S CA -0.865 57.087 58.200 -0.413 0.000 0.953 79 S CB 1.964 65.051 63.200 -0.188 0.000 1.107 79 S HN 0.594 nan 8.310 nan 0.000 0.503 80 T N 0.584 114.938 114.554 -0.333 0.000 2.899 80 T HA 0.385 5.013 4.350 0.463 0.000 0.295 80 T C 0.370 174.982 174.700 -0.145 0.000 1.033 80 T CA -0.438 61.536 62.100 -0.209 0.000 1.084 80 T CB -0.040 68.782 68.868 -0.077 0.000 0.979 80 T HN 0.494 nan 8.240 nan 0.000 0.532 81 L N 3.875 125.048 121.223 -0.084 0.000 2.640 81 L HA 0.413 5.031 4.340 0.463 0.000 0.230 81 L C 0.082 176.935 176.870 -0.028 0.000 1.123 81 L CA 0.293 55.103 54.840 -0.050 0.000 0.900 81 L CB -0.142 41.897 42.059 -0.035 0.000 1.146 81 L HN 0.510 nan 8.230 nan 0.000 0.484 82 L N 0.360 121.571 121.223 -0.019 0.000 2.456 82 L HA 0.369 4.987 4.340 0.463 0.000 0.277 82 L C 1.469 178.340 176.870 0.002 0.000 1.124 82 L CA 0.736 55.576 54.840 -0.000 0.000 0.880 82 L CB 0.017 42.079 42.059 0.006 0.000 1.192 82 L HN 0.336 nan 8.230 nan 0.000 0.463 83 G N 3.023 111.832 108.800 0.015 0.000 2.189 83 G HA2 -0.287 3.951 3.960 0.463 0.000 0.267 83 G HA3 -0.287 3.951 3.960 0.463 0.000 0.267 83 G C 0.158 175.061 174.900 0.007 0.000 0.975 83 G CA 0.762 45.872 45.100 0.016 0.000 0.644 83 G HN 0.627 nan 8.290 nan 0.000 0.537 84 M N -3.199 116.399 119.600 -0.003 0.000 3.331 84 M HA 0.805 5.563 4.480 0.463 0.000 0.281 84 M C -0.715 175.574 176.300 -0.017 0.000 1.338 84 M CA -0.239 55.056 55.300 -0.009 0.000 0.827 84 M CB 1.436 34.023 32.600 -0.020 0.000 1.674 84 M HN 0.445 nan 8.290 nan 0.000 0.477 85 T N -0.210 114.332 114.554 -0.021 0.000 2.716 85 T HA 0.641 5.269 4.350 0.463 0.000 0.286 85 T C -1.790 172.881 174.700 -0.048 0.000 1.052 85 T CA -0.647 61.436 62.100 -0.029 0.000 1.024 85 T CB 1.898 70.768 68.868 0.002 0.000 1.349 85 T HN 0.992 nan 8.240 nan 0.000 0.525 86 N N -0.073 118.594 118.700 -0.055 0.000 2.629 86 N HA 0.390 5.408 4.740 0.463 0.000 0.279 86 N C 0.792 176.278 175.510 -0.040 0.000 1.344 86 N CA -0.708 52.306 53.050 -0.061 0.000 0.789 86 N CB 1.386 39.815 38.487 -0.097 0.000 1.508 86 N HN 0.267 nan 8.380 nan 0.000 0.516 87 V N 0.307 120.200 119.914 -0.035 0.000 2.270 87 V HA -0.069 4.329 4.120 0.463 0.000 0.245 87 V C -0.776 175.307 176.094 -0.018 0.000 1.043 87 V CA 1.686 63.974 62.300 -0.020 0.000 1.014 87 V CB -1.587 30.226 31.823 -0.017 0.000 0.645 87 V HN 0.688 nan 8.190 nan 0.000 0.447 88 P HA -0.099 nan 4.420 nan 0.000 0.217 88 P C 1.592 178.868 177.300 -0.040 0.000 1.151 88 P CA 2.028 65.109 63.100 -0.033 0.000 0.828 88 P CB -0.081 31.592 31.700 -0.045 0.000 0.788 89 A N -0.297 122.474 122.820 -0.081 0.000 1.972 89 A HA -0.130 4.468 4.320 0.463 0.000 0.219 89 A C 2.283 179.922 177.584 0.092 0.000 1.169 89 A CA 2.226 54.206 52.037 -0.095 0.000 0.635 89 A CB -1.814 17.075 19.000 -0.185 0.000 0.810 89 A HN 0.185 nan 8.150 nan 0.000 0.446 90 T N -0.095 114.488 114.554 0.048 0.000 2.770 90 T HA -0.125 4.503 4.350 0.463 0.000 0.263 90 T C 2.093 176.827 174.700 0.057 0.000 1.039 90 T CA 1.615 63.749 62.100 0.057 0.000 1.142 90 T CB -0.236 68.648 68.868 0.027 0.000 0.868 90 T HN 0.634 nan 8.240 nan 0.000 0.435 91 Q N 0.363 120.187 119.800 0.041 0.000 2.084 91 Q HA -0.038 4.580 4.340 0.463 0.000 0.202 91 Q C 2.325 178.363 176.000 0.063 0.000 0.978 91 Q CA 0.989 56.816 55.803 0.040 0.000 0.844 91 Q CB -0.362 28.390 28.738 0.024 0.000 0.898 91 Q HN 0.264 nan 8.270 nan 0.000 0.426 92 L N 0.975 122.248 121.223 0.082 0.000 2.042 92 L HA -0.158 4.460 4.340 0.463 0.000 0.210 92 L C 2.188 179.157 176.870 0.164 0.000 1.076 92 L CA 2.117 57.033 54.840 0.126 0.000 0.749 92 L CB -1.035 41.108 42.059 0.140 0.000 0.893 92 L HN 0.156 nan 8.230 nan 0.000 0.432 93 A N -0.734 122.194 122.820 0.181 0.000 1.873 93 A HA -0.334 4.263 4.320 0.463 0.000 0.218 93 A C 2.331 179.952 177.584 0.062 0.000 1.193 93 A CA 2.142 54.230 52.037 0.085 0.000 0.629 93 A CB -0.936 18.095 19.000 0.052 0.000 0.826 93 A HN 0.626 nan 8.150 nan 0.000 0.447 94 E N -1.108 119.126 120.200 0.058 0.000 2.070 94 E HA -0.201 4.427 4.350 0.463 0.000 0.197 94 E C 2.066 178.708 176.600 0.070 0.000 1.004 94 E CA 1.900 58.329 56.400 0.048 0.000 0.805 94 E CB -0.200 29.522 29.700 0.036 0.000 0.744 94 E HN 0.609 nan 8.360 nan 0.000 0.451 95 T N 1.330 115.935 114.554 0.085 0.000 2.788 95 T HA -0.124 4.504 4.350 0.463 0.000 0.268 95 T C 1.906 176.693 174.700 0.145 0.000 1.044 95 T CA 0.953 63.111 62.100 0.096 0.000 1.139 95 T CB -0.144 68.778 68.868 0.090 0.000 0.867 95 T HN 0.143 nan 8.240 nan 0.000 0.454 96 L N 0.399 121.745 121.223 0.204 0.000 2.056 96 L HA -0.060 4.558 4.340 0.463 0.000 0.207 96 L C 2.416 179.497 176.870 0.353 0.000 1.078 96 L CA 0.796 55.848 54.840 0.353 0.000 0.749 96 L CB -0.489 41.798 42.059 0.379 0.000 0.901 96 L HN 0.222 nan 8.230 nan 0.000 0.433 97 I N 0.157 120.872 120.570 0.241 0.000 2.286 97 I HA -0.295 4.153 4.170 0.463 0.000 0.248 97 I C 2.230 178.389 176.117 0.071 0.000 1.115 97 I CA 1.600 62.991 61.300 0.152 0.000 1.392 97 I CB -1.153 36.892 38.000 0.075 0.000 1.065 97 I HN 0.347 nan 8.210 nan 0.000 0.418 98 D N 1.188 121.632 120.400 0.072 0.000 2.144 98 D HA -0.153 4.765 4.640 0.463 0.000 0.200 98 D C 2.098 178.420 176.300 0.035 0.000 0.978 98 D CA 1.058 55.083 54.000 0.041 0.000 0.833 98 D CB -0.034 40.789 40.800 0.039 0.000 0.961 98 D HN 0.517 nan 8.370 nan 0.000 0.470 99 I N -1.442 119.168 120.570 0.067 0.000 3.427 99 I HA 0.152 4.600 4.170 0.463 0.000 0.288 99 I C 0.567 176.735 176.117 0.085 0.000 1.249 99 I CA -0.190 61.144 61.300 0.055 0.000 1.421 99 I CB -0.297 37.728 38.000 0.042 0.000 1.086 99 I HN -0.067 nan 8.210 nan 0.000 0.448 100 S N 1.507 117.220 115.700 0.021 0.000 2.632 100 S HA 0.470 5.218 4.470 0.463 0.000 0.267 100 S C -2.389 172.075 174.600 -0.227 0.000 1.276 100 S CA -1.264 56.786 58.200 -0.249 0.000 0.998 100 S CB 0.061 62.768 63.200 -0.821 0.000 0.953 100 S HN -0.007 nan 8.310 nan 0.000 0.547 101 P HA -0.024 nan 4.420 nan 0.000 0.261 101 P C 0.627 177.834 177.300 -0.155 0.000 1.158 101 P CA 0.116 63.097 63.100 -0.200 0.000 0.758 101 P CB 0.310 31.868 31.700 -0.236 0.000 0.763 102 K N 4.197 124.538 120.400 -0.099 0.000 2.160 102 K HA -0.217 4.381 4.320 0.463 0.000 0.206 102 K C 1.213 177.769 176.600 -0.072 0.000 1.047 102 K CA 1.624 57.868 56.287 -0.073 0.000 0.930 102 K CB -0.250 32.217 32.500 -0.054 0.000 0.720 102 K HN 0.271 nan 8.250 nan 0.000 0.450 103 K N 0.558 120.908 120.400 -0.083 0.000 2.296 103 K HA 0.093 4.691 4.320 0.463 0.000 0.200 103 K C 0.219 176.773 176.600 -0.077 0.000 1.048 103 K CA 0.270 56.512 56.287 -0.074 0.000 0.966 103 K CB -0.045 32.410 32.500 -0.074 0.000 0.754 103 K HN 0.169 nan 8.250 nan 0.000 0.466 104 L N 2.178 123.342 121.223 -0.098 0.000 2.385 104 L HA 0.045 4.663 4.340 0.463 0.000 0.281 104 L C 0.967 177.825 176.870 -0.020 0.000 1.106 104 L CA -0.036 54.765 54.840 -0.066 0.000 0.856 104 L CB 0.693 42.667 42.059 -0.141 0.000 1.186 104 L HN 0.175 nan 8.230 nan 0.000 0.453 105 T N -1.125 113.415 114.554 -0.024 0.000 3.040 105 T HA 0.284 4.912 4.350 0.463 0.000 0.266 105 T C 0.453 175.098 174.700 -0.092 0.000 1.005 105 T CA -0.454 61.615 62.100 -0.053 0.000 0.906 105 T CB 0.305 69.120 68.868 -0.089 0.000 1.082 105 T HN 0.316 nan 8.240 nan 0.000 0.531 106 R N 0.466 120.924 120.500 -0.070 0.000 2.604 106 R HA 0.729 5.347 4.340 0.463 0.000 0.281 106 R C -1.952 174.251 176.300 -0.162 0.000 1.020 106 R CA -0.553 55.447 56.100 -0.166 0.000 0.899 106 R CB 2.296 32.476 30.300 -0.201 0.000 1.205 106 R HN 0.117 nan 8.270 nan 0.000 0.450 107 V N 4.379 124.138 119.914 -0.258 0.000 2.487 107 V HA 0.518 4.916 4.120 0.463 0.000 0.298 107 V C -1.231 174.636 176.094 -0.379 0.000 1.028 107 V CA -0.677 61.341 62.300 -0.470 0.000 0.860 107 V CB 1.594 33.041 31.823 -0.626 0.000 0.991 107 V HN 0.654 nan 8.190 nan 0.000 0.427 108 F N 5.920 125.592 119.950 -0.464 0.000 2.445 108 F HA 0.618 5.423 4.527 0.463 0.000 0.348 108 F C -0.487 175.173 175.800 -0.233 0.000 1.125 108 F CA -0.866 56.979 58.000 -0.258 0.000 0.983 108 F CB 0.833 39.753 39.000 -0.133 0.000 1.198 108 F HN 0.430 nan 8.300 nan 0.000 0.436 109 Y N 3.468 123.669 120.300 -0.165 0.000 2.300 109 Y HA 0.502 5.330 4.550 0.463 0.000 0.328 109 Y C 0.896 176.880 175.900 0.141 0.000 1.270 109 Y CA 0.605 58.694 58.100 -0.017 0.000 1.352 109 Y CB 1.394 39.816 38.460 -0.064 0.000 1.286 109 Y HN 0.695 nan 8.280 nan 0.000 0.536 110 S N -1.128 114.787 115.700 0.358 0.000 2.873 110 S HA 0.300 5.048 4.470 0.463 0.000 0.303 110 S C -0.522 174.177 174.600 0.165 0.000 1.222 110 S CA -0.721 57.661 58.200 0.303 0.000 0.923 110 S CB 1.324 64.734 63.200 0.350 0.000 1.286 110 S HN 0.564 nan 8.310 nan 0.000 0.571 111 D N 0.917 121.341 120.400 0.040 0.000 2.388 111 D HA 0.265 5.183 4.640 0.463 0.000 0.208 111 D C 0.602 176.899 176.300 -0.006 0.000 1.035 111 D CA 1.069 55.064 54.000 -0.008 0.000 0.875 111 D CB 0.778 41.525 40.800 -0.088 0.000 0.984 111 D HN 0.675 nan 8.370 nan 0.000 0.508 112 S N -1.637 114.065 115.700 0.002 0.000 2.596 112 S HA 0.494 5.242 4.470 0.463 0.000 0.270 112 S C 1.120 175.756 174.600 0.060 0.000 1.155 112 S CA -0.320 57.893 58.200 0.020 0.000 0.827 112 S CB 1.578 64.767 63.200 -0.017 0.000 1.130 112 S HN -0.037 nan 8.310 nan 0.000 0.467 113 G N 0.941 109.790 108.800 0.082 0.000 2.469 113 G HA2 -0.036 4.202 3.960 0.463 0.000 0.219 113 G HA3 -0.036 4.202 3.960 0.463 0.000 0.219 113 G C 1.467 176.413 174.900 0.076 0.000 1.150 113 G CA 1.152 46.316 45.100 0.107 0.000 0.763 113 G HN 1.327 nan 8.290 nan 0.000 0.561 114 A N 0.605 123.451 122.820 0.044 0.000 1.902 114 A HA 0.011 4.609 4.320 0.463 0.000 0.217 114 A C 2.164 179.770 177.584 0.037 0.000 1.181 114 A CA 1.879 53.924 52.037 0.014 0.000 0.623 114 A CB -0.347 18.649 19.000 -0.008 0.000 0.818 114 A HN 0.454 nan 8.150 nan 0.000 0.443 115 E N -0.453 119.777 120.200 0.051 0.000 2.150 115 E HA -0.033 4.595 4.350 0.463 0.000 0.193 115 E C 2.215 178.898 176.600 0.137 0.000 0.985 115 E CA 0.721 57.190 56.400 0.116 0.000 0.814 115 E CB -0.199 29.518 29.700 0.028 0.000 0.752 115 E HN 0.628 nan 8.360 nan 0.000 0.466 116 A N 0.775 123.657 122.820 0.102 0.000 1.930 116 A HA -0.137 4.461 4.320 0.463 0.000 0.217 116 A C 2.085 179.688 177.584 0.031 0.000 1.175 116 A CA 0.972 53.061 52.037 0.087 0.000 0.627 116 A CB -0.148 18.915 19.000 0.105 0.000 0.815 116 A HN 0.123 nan 8.150 nan 0.000 0.443 117 M N -1.079 118.537 119.600 0.026 0.000 2.156 117 M HA -0.057 4.701 4.480 0.463 0.000 0.264 117 M C 1.992 178.265 176.300 -0.046 0.000 1.067 117 M CA 1.572 56.857 55.300 -0.026 0.000 1.131 117 M CB -1.015 31.567 32.600 -0.030 0.000 1.368 117 M HN 0.544 nan 8.290 nan 0.000 0.416 118 E N 0.807 121.007 120.200 -0.000 0.000 2.058 118 E HA -0.148 4.480 4.350 0.463 0.000 0.194 118 E C 1.848 178.447 176.600 -0.001 0.000 0.997 118 E CA 1.418 57.836 56.400 0.031 0.000 0.801 118 E CB -0.219 29.555 29.700 0.124 0.000 0.746 118 E HN 0.471 nan 8.360 nan 0.000 0.450 119 I N 0.251 120.780 120.570 -0.070 0.000 2.163 119 I HA -0.309 4.139 4.170 0.463 0.000 0.243 119 I C 2.395 178.382 176.117 -0.216 0.000 1.085 119 I CA 1.105 62.260 61.300 -0.243 0.000 1.347 119 I CB -0.424 37.380 38.000 -0.326 0.000 1.044 119 I HN 0.180 nan 8.210 nan 0.000 0.408 120 A N 1.033 123.765 122.820 -0.146 0.000 1.908 120 A HA -0.170 4.428 4.320 0.463 0.000 0.218 120 A C 2.296 179.857 177.584 -0.037 0.000 1.181 120 A CA 1.556 53.521 52.037 -0.121 0.000 0.627 120 A CB -0.919 18.036 19.000 -0.075 0.000 0.818 120 A HN 0.402 nan 8.150 nan 0.000 0.445 121 L N -0.715 120.494 121.223 -0.022 0.000 2.093 121 L HA -0.177 4.441 4.340 0.463 0.000 0.208 121 L C 2.515 179.521 176.870 0.227 0.000 1.085 121 L CA 1.501 56.362 54.840 0.035 0.000 0.755 121 L CB -0.399 41.515 42.059 -0.241 0.000 0.904 121 L HN 0.341 nan 8.230 nan 0.000 0.435 122 K N -0.245 120.248 120.400 0.154 0.000 2.103 122 K HA -0.054 4.544 4.320 0.463 0.000 0.204 122 K C 2.135 178.913 176.600 0.296 0.000 1.052 122 K CA 1.101 57.568 56.287 0.299 0.000 0.945 122 K CB -0.149 32.568 32.500 0.363 0.000 0.722 122 K HN 0.281 nan 8.250 nan 0.000 0.443 123 M N 0.920 120.468 119.600 -0.087 0.000 2.080 123 M HA -0.188 4.570 4.480 0.463 0.000 0.260 123 M C 2.543 178.929 176.300 0.144 0.000 1.068 123 M CA 1.821 56.944 55.300 -0.297 0.000 1.109 123 M CB -0.554 31.663 32.600 -0.639 0.000 1.342 123 M HN 0.203 nan 8.290 nan 0.000 0.405 124 A N 0.144 123.075 122.820 0.184 0.000 1.865 124 A HA -0.215 4.383 4.320 0.463 0.000 0.217 124 A C 2.035 179.885 177.584 0.443 0.000 1.191 124 A CA 1.622 53.832 52.037 0.289 0.000 0.623 124 A CB -1.150 18.081 19.000 0.385 0.000 0.826 124 A HN 0.523 nan 8.150 nan 0.000 0.444 125 F N 0.262 120.423 119.950 0.353 0.000 2.126 125 F HA -0.227 4.578 4.527 0.463 0.000 0.299 125 F C 2.524 178.479 175.800 0.258 0.000 1.096 125 F CA 2.424 60.591 58.000 0.279 0.000 1.255 125 F CB -0.137 39.038 39.000 0.290 0.000 0.997 125 F HN 0.355 nan 8.300 nan 0.000 0.479 126 Q N -1.373 118.683 119.800 0.427 0.000 2.212 126 Q HA -0.188 4.430 4.340 0.463 0.000 0.199 126 Q C 2.146 178.152 176.000 0.010 0.000 0.950 126 Q CA 1.019 56.987 55.803 0.274 0.000 0.863 126 Q CB -0.409 28.660 28.738 0.552 0.000 0.944 126 Q HN 0.650 nan 8.270 nan 0.000 0.465 127 Y N -0.237 120.066 120.300 0.004 0.000 2.081 127 Y HA -0.305 4.523 4.550 0.464 0.000 0.280 127 Y C 1.337 177.012 175.900 -0.376 0.000 1.163 127 Y CA 2.271 60.172 58.100 -0.331 0.000 1.135 127 Y CB -0.705 37.603 38.460 -0.253 0.000 0.970 127 Y HN 0.165 nan 8.280 nan 0.000 0.498 128 W N 1.273 122.419 121.300 -0.257 0.000 2.374 128 W HA -0.128 4.810 4.660 0.462 0.000 0.288 128 W C 2.319 178.599 176.519 -0.398 0.000 1.218 128 W CA 1.593 58.707 57.345 -0.384 0.000 1.245 128 W CB -0.080 29.260 29.460 -0.200 0.000 1.126 128 W HN 0.085 nan 8.180 nan 0.000 0.545 129 K N -0.369 119.923 120.400 -0.179 0.000 2.228 129 K HA -0.002 4.596 4.320 0.463 0.000 0.202 129 K C 1.414 177.879 176.600 -0.225 0.000 1.051 129 K CA 1.070 57.239 56.287 -0.197 0.000 0.960 129 K CB -0.485 31.895 32.500 -0.201 0.000 0.743 129 K HN 0.046 nan 8.250 nan 0.000 0.458 130 N N 2.045 120.543 118.700 -0.336 0.000 2.166 130 N HA -0.116 4.902 4.740 0.463 0.000 0.186 130 N C 1.754 177.050 175.510 -0.357 0.000 1.019 130 N CA 1.155 53.972 53.050 -0.388 0.000 0.856 130 N CB -0.157 37.945 38.487 -0.642 0.000 0.993 130 N HN 0.486 nan 8.380 nan 0.000 0.426 131 I N -4.111 116.201 120.570 -0.429 0.000 3.812 131 I HA 0.370 4.818 4.170 0.463 0.000 0.320 131 I C 0.765 176.770 176.117 -0.187 0.000 1.276 131 I CA 0.155 61.254 61.300 -0.334 0.000 1.164 131 I CB -0.177 37.541 38.000 -0.468 0.000 1.009 131 I HN 0.029 nan 8.210 nan 0.000 0.431 132 G N 2.320 111.025 108.800 -0.160 0.000 2.149 132 G HA2 -0.217 4.020 3.960 0.463 0.000 0.235 132 G HA3 -0.217 4.020 3.960 0.463 0.000 0.235 132 G C -0.026 174.835 174.900 -0.065 0.000 1.018 132 G CA -0.108 44.932 45.100 -0.099 0.000 0.728 132 G HN 0.453 nan 8.290 nan 0.000 0.508 133 K N 0.174 120.547 120.400 -0.045 0.000 2.800 133 K HA 0.280 4.878 4.320 0.463 0.000 0.185 133 K C -1.832 174.722 176.600 -0.077 0.000 1.082 133 K CA -1.358 54.913 56.287 -0.026 0.000 0.978 133 K CB 2.188 34.736 32.500 0.079 0.000 1.364 133 K HN 0.215 nan 8.250 nan 0.000 0.592 134 P HA -0.145 nan 4.420 nan 0.000 0.225 134 P C 0.359 177.559 177.300 -0.167 0.000 1.148 134 P CA 1.071 64.082 63.100 -0.148 0.000 0.779 134 P CB 0.464 32.099 31.700 -0.107 0.000 0.780 135 E N 0.754 120.863 120.200 -0.151 0.000 2.110 135 E HA -0.112 4.516 4.350 0.463 0.000 0.193 135 E C 0.875 177.341 176.600 -0.222 0.000 0.988 135 E CA 0.929 57.234 56.400 -0.157 0.000 0.804 135 E CB -0.752 28.859 29.700 -0.148 0.000 0.745 135 E HN 0.295 nan 8.360 nan 0.000 0.458 136 K N 1.852 122.059 120.400 -0.322 0.000 2.110 136 K HA 0.029 4.627 4.320 0.463 0.000 0.260 136 K C 0.315 176.667 176.600 -0.413 0.000 1.126 136 K CA 0.152 56.142 56.287 -0.495 0.000 1.005 136 K CB 0.023 31.924 32.500 -1.000 0.000 1.336 136 K HN 0.357 nan 8.250 nan 0.000 0.369 137 Q N 0.289 119.907 119.800 -0.302 0.000 2.113 137 Q HA 0.163 4.781 4.340 0.463 0.000 0.225 137 Q C -0.286 175.583 176.000 -0.217 0.000 0.786 137 Q CA -0.351 55.320 55.803 -0.220 0.000 0.989 137 Q CB 0.447 29.140 28.738 -0.075 0.000 1.174 137 Q HN 0.094 nan 8.270 nan 0.000 0.470 138 K N 0.739 120.988 120.400 -0.252 0.000 2.098 138 K HA 0.474 5.072 4.320 0.463 0.000 0.257 138 K C -1.070 175.322 176.600 -0.346 0.000 0.999 138 K CA -0.403 55.768 56.287 -0.194 0.000 0.924 138 K CB 0.925 33.419 32.500 -0.009 0.000 1.028 138 K HN -0.076 nan 8.250 nan 0.000 0.466 139 F N 1.138 121.167 119.950 0.132 0.000 2.538 139 F HA 0.482 5.286 4.527 0.463 0.000 0.325 139 F C 0.112 176.051 175.800 0.232 0.000 1.066 139 F CA -0.921 57.197 58.000 0.195 0.000 0.946 139 F CB 1.152 40.307 39.000 0.258 0.000 1.199 139 F HN 0.127 nan 8.300 nan 0.000 0.473 140 I N 2.275 123.089 120.570 0.407 0.000 2.406 140 I HA 0.684 5.132 4.170 0.463 0.000 0.290 140 I C -0.481 175.805 176.117 0.281 0.000 0.999 140 I CA -0.623 60.876 61.300 0.331 0.000 1.124 140 I CB 1.584 39.732 38.000 0.246 0.000 1.289 140 I HN 0.673 nan 8.210 nan 0.000 0.441 141 A N 7.149 130.115 122.820 0.244 0.000 2.423 141 A HA 0.879 5.477 4.320 0.463 0.000 0.304 141 A C -0.623 177.082 177.584 0.202 0.000 1.104 141 A CA -0.775 51.394 52.037 0.220 0.000 0.757 141 A CB 1.625 20.745 19.000 0.201 0.000 1.313 141 A HN 0.565 nan 8.150 nan 0.000 0.423 142 M N 2.189 121.916 119.600 0.211 0.000 2.146 142 M HA 0.283 5.041 4.480 0.463 0.000 0.357 142 M C 0.249 176.632 176.300 0.137 0.000 1.261 142 M CA -0.694 54.712 55.300 0.177 0.000 1.106 142 M CB 0.304 33.020 32.600 0.193 0.000 1.612 142 M HN 0.571 nan 8.290 nan 0.000 0.470 143 K N 2.988 123.456 120.400 0.113 0.000 2.539 143 K HA -0.199 4.399 4.320 0.463 0.000 0.271 143 K C 0.262 176.895 176.600 0.056 0.000 1.004 143 K CA 0.868 57.204 56.287 0.081 0.000 1.117 143 K CB -0.364 32.177 32.500 0.069 0.000 0.815 143 K HN 0.835 nan 8.250 nan 0.000 0.481 144 N N -0.428 118.300 118.700 0.047 0.000 2.782 144 N HA -0.195 4.823 4.740 0.463 0.000 0.251 144 N C 0.310 175.842 175.510 0.036 0.000 1.101 144 N CA 0.589 53.649 53.050 0.016 0.000 0.764 144 N CB -0.850 37.608 38.487 -0.049 0.000 1.122 144 N HN 0.722 nan 8.380 nan 0.000 0.561 145 G N -0.128 108.712 108.800 0.067 0.000 2.444 145 G HA2 0.410 4.648 3.960 0.463 0.000 0.268 145 G HA3 0.410 4.648 3.960 0.463 0.000 0.268 145 G C -1.097 173.827 174.900 0.040 0.000 1.203 145 G CA -0.117 44.986 45.100 0.006 0.000 0.835 145 G HN 0.259 nan 8.290 nan 0.000 0.543 146 Y N 1.290 121.449 120.300 -0.235 0.000 2.361 146 Y HA 0.479 5.307 4.550 0.463 0.000 0.337 146 Y C 0.156 175.887 175.900 -0.282 0.000 0.965 146 Y CA -0.985 57.081 58.100 -0.055 0.000 1.091 146 Y CB 1.652 40.193 38.460 0.135 0.000 1.182 146 Y HN 0.609 nan 8.280 nan 0.000 0.450 147 H N 3.932 122.717 119.070 -0.475 0.000 3.078 147 H HA 0.456 5.292 4.556 0.467 0.000 0.263 147 H C 0.539 175.586 175.328 -0.468 0.000 1.177 147 H CA 0.388 56.227 56.048 -0.348 0.000 1.128 147 H CB 1.024 30.686 29.762 -0.167 0.000 1.623 147 H HN 0.911 nan 8.280 nan 0.000 0.592 148 G N 0.698 108.984 108.800 -0.856 0.000 2.371 148 G HA2 -0.162 4.076 3.960 0.463 0.000 0.663 148 G HA3 -0.162 4.076 3.960 0.463 0.000 0.663 148 G C -0.570 174.219 174.900 -0.185 0.000 1.311 148 G CA -0.196 44.665 45.100 -0.398 0.000 0.985 148 G HN 0.102 nan 8.290 nan 0.000 0.566 149 D N -0.211 120.179 120.400 -0.016 0.000 2.423 149 D HA 0.140 5.058 4.640 0.463 0.000 0.212 149 D C 1.858 178.103 176.300 -0.092 0.000 1.060 149 D CA 1.334 55.347 54.000 0.021 0.000 0.872 149 D CB 0.168 40.971 40.800 0.005 0.000 1.012 149 D HN 0.842 nan 8.370 nan 0.000 0.503 150 T N -0.315 114.185 114.554 -0.090 0.000 2.855 150 T HA 0.056 4.684 4.350 0.463 0.000 0.314 150 T C 1.702 176.326 174.700 -0.126 0.000 1.077 150 T CA -0.588 61.451 62.100 -0.102 0.000 1.095 150 T CB 1.256 70.096 68.868 -0.047 0.000 0.987 150 T HN -0.244 nan 8.240 nan 0.000 0.546 151 I N 1.866 122.361 120.570 -0.125 0.000 2.335 151 I HA -0.069 4.379 4.170 0.463 0.000 0.251 151 I C 2.643 178.658 176.117 -0.171 0.000 1.129 151 I CA 1.746 62.959 61.300 -0.144 0.000 1.402 151 I CB -1.950 35.992 38.000 -0.097 0.000 1.069 151 I HN 0.984 nan 8.210 nan 0.000 0.424 152 G N 0.229 108.967 108.800 -0.104 0.000 2.403 152 G HA2 -0.089 4.149 3.960 0.463 0.000 0.216 152 G HA3 -0.089 4.149 3.960 0.463 0.000 0.216 152 G C 1.842 176.611 174.900 -0.219 0.000 1.154 152 G CA 0.714 45.756 45.100 -0.097 0.000 0.784 152 G HN 0.469 nan 8.290 nan 0.000 0.538 153 A N 0.517 123.238 122.820 -0.165 0.000 1.969 153 A HA 0.086 4.684 4.320 0.463 0.000 0.218 153 A C 2.592 180.023 177.584 -0.255 0.000 1.169 153 A CA 2.071 54.005 52.037 -0.171 0.000 0.635 153 A CB -0.588 18.339 19.000 -0.122 0.000 0.810 153 A HN 0.931 nan 8.150 nan 0.000 0.445 154 V N -2.482 117.243 119.914 -0.314 0.000 2.951 154 V HA -0.021 4.377 4.120 0.463 0.000 0.255 154 V C 1.878 177.699 176.094 -0.455 0.000 1.088 154 V CA 2.214 64.224 62.300 -0.484 0.000 1.109 154 V CB -0.397 31.236 31.823 -0.316 0.000 0.724 154 V HN 0.341 nan 8.190 nan 0.000 0.471 155 S N 0.039 115.429 115.700 -0.516 0.000 2.423 155 S HA 0.018 4.766 4.470 0.463 0.000 0.231 155 S C 1.513 175.759 174.600 -0.590 0.000 1.014 155 S CA 1.579 59.329 58.200 -0.750 0.000 0.965 155 S CB 0.294 62.478 63.200 -1.692 0.000 0.785 155 S HN 0.517 nan 8.310 nan 0.000 0.495 156 V N 1.432 121.100 119.914 -0.411 0.000 3.177 156 V HA 0.482 4.880 4.120 0.463 0.000 0.342 156 V C 0.302 176.412 176.094 0.026 0.000 1.379 156 V CA 0.067 62.282 62.300 -0.142 0.000 1.191 156 V CB -0.071 31.671 31.823 -0.134 0.000 1.167 156 V HN 0.329 nan 8.190 nan 0.000 0.471 157 G N -0.077 108.657 108.800 -0.110 0.000 2.591 157 G HA2 0.531 4.769 3.960 0.463 0.000 0.306 157 G HA3 0.531 4.769 3.960 0.463 0.000 0.306 157 G C -0.427 174.479 174.900 0.010 0.000 1.334 157 G CA 0.039 45.103 45.100 -0.059 0.000 0.981 157 G HN 0.489 nan 8.290 nan 0.000 0.491 158 S N 1.454 117.290 115.700 0.225 0.000 2.112 158 S HA 0.381 5.129 4.470 0.463 0.000 0.151 158 S C -0.331 174.424 174.600 0.258 0.000 1.723 158 S CA -0.641 57.720 58.200 0.268 0.000 1.263 158 S CB 0.243 63.520 63.200 0.129 0.000 1.194 158 S HN 0.395 nan 8.310 nan 0.000 0.419 159 I N 2.937 123.742 120.570 0.392 0.000 2.347 159 I HA 0.309 4.757 4.170 0.463 0.000 0.283 159 I C 1.383 177.430 176.117 -0.116 0.000 1.058 159 I CA -0.288 60.952 61.300 -0.100 0.000 1.202 159 I CB 0.626 38.311 38.000 -0.525 0.000 1.386 159 I HN 0.519 nan 8.210 nan 0.000 0.475 160 E N 2.983 123.163 120.200 -0.033 0.000 2.108 160 E HA -0.263 4.365 4.350 0.463 0.000 0.203 160 E C 1.847 178.532 176.600 0.142 0.000 1.022 160 E CA 1.503 57.937 56.400 0.055 0.000 0.823 160 E CB 0.217 29.901 29.700 -0.025 0.000 0.744 160 E HN 0.481 nan 8.360 nan 0.000 0.456 161 L N -0.124 121.098 121.223 -0.001 0.000 2.201 161 L HA -0.100 4.518 4.340 0.463 0.000 0.212 161 L C 2.110 179.157 176.870 0.294 0.000 1.105 161 L CA 1.351 56.251 54.840 0.100 0.000 0.775 161 L CB -0.296 41.793 42.059 0.051 0.000 0.913 161 L HN 0.101 nan 8.230 nan 0.000 0.440 162 F N -2.097 117.845 119.950 -0.013 0.000 2.147 162 F HA 0.003 4.811 4.527 0.469 0.000 0.291 162 F C 1.120 176.961 175.800 0.069 0.000 1.093 162 F CA -0.307 57.665 58.000 -0.047 0.000 1.263 162 F CB -0.155 38.642 39.000 -0.338 0.000 1.036 162 F HN 0.054 nan 8.300 nan 0.000 0.481 163 H N -0.572 118.798 119.070 0.500 0.000 2.544 163 H HA 0.174 5.007 4.556 0.462 0.000 0.342 163 H C 0.385 175.944 175.328 0.385 0.000 1.185 163 H CA -0.075 56.234 56.048 0.436 0.000 1.264 163 H CB 0.496 30.451 29.762 0.322 0.000 1.607 163 H HN 0.257 nan 8.280 nan 0.000 0.550 164 H N -0.241 119.010 119.070 0.303 0.000 3.049 164 H HA -0.134 4.700 4.556 0.464 0.000 0.250 164 H C -0.549 174.768 175.328 -0.019 0.000 1.219 164 H CA 0.765 56.884 56.048 0.118 0.000 1.117 164 H CB -1.642 28.187 29.762 0.111 0.000 1.251 164 H HN 0.256 nan 8.280 nan 0.000 0.338 165 V N -0.037 119.596 119.914 -0.469 0.000 2.446 165 V HA -0.114 4.284 4.120 0.463 0.000 0.244 165 V C 2.064 177.856 176.094 -0.503 0.000 1.039 165 V CA 1.766 63.680 62.300 -0.644 0.000 1.045 165 V CB -1.016 30.238 31.823 -0.949 0.000 0.681 165 V HN 0.426 nan 8.190 nan 0.000 0.459 166 Y N 2.123 122.423 120.300 -0.000 0.000 2.619 166 Y HA 0.190 5.017 4.550 0.462 0.000 0.308 166 Y C 2.387 178.306 175.900 0.032 0.000 1.192 166 Y CA 0.302 58.416 58.100 0.023 0.000 1.319 166 Y CB -1.155 37.332 38.460 0.046 0.000 1.030 166 Y HN 0.248 nan 8.280 nan 0.000 0.517 167 G N 2.357 111.235 108.800 0.130 0.000 2.681 167 G HA2 -0.315 3.923 3.960 0.463 0.000 0.220 167 G HA3 -0.315 3.923 3.960 0.463 0.000 0.220 167 G C -0.437 174.513 174.900 0.083 0.000 1.210 167 G CA 1.121 46.294 45.100 0.122 0.000 0.783 167 G HN 0.300 nan 8.290 nan 0.000 0.609 168 P HA -0.059 nan 4.420 nan 0.000 0.219 168 P C 1.570 178.907 177.300 0.062 0.000 1.144 168 P CA 0.952 64.085 63.100 0.054 0.000 0.806 168 P CB -0.174 31.549 31.700 0.038 0.000 0.771 169 L N -3.125 118.147 121.223 0.081 0.000 2.585 169 L HA 0.193 4.811 4.340 0.463 0.000 0.226 169 L C 1.160 178.047 176.870 0.030 0.000 1.113 169 L CA -0.098 54.782 54.840 0.066 0.000 0.876 169 L CB -0.517 41.593 42.059 0.085 0.000 1.072 169 L HN -0.060 nan 8.230 nan 0.000 0.468 170 M N 0.702 120.305 119.600 0.004 0.000 2.216 170 M HA 0.244 5.001 4.480 0.463 0.000 0.356 170 M C -0.256 176.072 176.300 0.048 0.000 1.205 170 M CA -0.848 54.401 55.300 -0.085 0.000 1.122 170 M CB 0.665 33.166 32.600 -0.164 0.000 1.571 170 M HN 0.012 nan 8.290 nan 0.000 0.464 171 F N 1.583 121.535 119.950 0.003 0.000 2.221 171 F HA -0.198 4.607 4.527 0.464 0.000 0.229 171 F C -0.793 175.005 175.800 -0.002 0.000 1.032 171 F CA 0.221 58.221 58.000 -0.000 0.000 0.913 171 F CB -1.022 37.976 39.000 -0.004 0.000 1.124 171 F HN 0.778 nan 8.300 nan 0.000 0.788 172 E N 3.210 123.575 120.200 0.274 0.000 2.398 172 E HA 0.431 5.059 4.350 0.463 0.000 0.263 172 E C 0.025 176.715 176.600 0.150 0.000 1.046 172 E CA 0.328 56.794 56.400 0.110 0.000 0.908 172 E CB 1.328 31.028 29.700 -0.000 0.000 0.963 172 E HN 0.554 nan 8.360 nan 0.000 0.431 173 S N 1.905 117.594 115.700 -0.018 0.000 2.543 173 S HA 0.285 5.033 4.470 0.463 0.000 0.273 173 S C -1.639 172.899 174.600 -0.103 0.000 1.152 173 S CA -0.658 57.567 58.200 0.041 0.000 0.910 173 S CB 0.452 63.719 63.200 0.112 0.000 1.105 173 S HN 0.394 nan 8.310 nan 0.000 0.465 174 Y N 2.934 123.304 120.300 0.117 0.000 2.335 174 Y HA 0.429 5.256 4.550 0.462 0.000 0.331 174 Y C 0.897 176.851 175.900 0.091 0.000 1.094 174 Y CA -0.380 57.759 58.100 0.066 0.000 1.253 174 Y CB 0.825 39.305 38.460 0.033 0.000 1.203 174 Y HN 0.274 nan 8.280 nan 0.000 0.508 175 K N 2.959 123.501 120.400 0.237 0.000 2.235 175 K HA 0.680 5.278 4.320 0.463 0.000 0.266 175 K C -0.728 175.967 176.600 0.157 0.000 0.980 175 K CA -0.497 55.892 56.287 0.171 0.000 0.849 175 K CB 1.829 34.403 32.500 0.123 0.000 1.098 175 K HN 0.726 nan 8.250 nan 0.000 0.445 176 A N 4.670 127.581 122.820 0.151 0.000 2.325 176 A HA 0.685 5.283 4.320 0.463 0.000 0.333 176 A C -2.422 175.238 177.584 0.127 0.000 1.155 176 A CA -1.679 50.438 52.037 0.134 0.000 0.814 176 A CB 0.774 19.858 19.000 0.140 0.000 1.206 176 A HN 0.382 nan 8.150 nan 0.000 0.482 177 P HA 0.375 nan 4.420 nan 0.000 0.284 177 P C -0.779 176.573 177.300 0.087 0.000 1.253 177 P CA -0.082 63.072 63.100 0.090 0.000 0.800 177 P CB 1.001 32.745 31.700 0.073 0.000 0.961 178 I N 4.173 124.762 120.570 0.031 0.000 2.498 178 I HA 0.255 4.702 4.170 0.463 0.000 0.301 178 I C -1.893 174.137 176.117 -0.145 0.000 0.984 178 I CA -2.692 58.550 61.300 -0.096 0.000 1.204 178 I CB 1.471 39.429 38.000 -0.070 0.000 1.362 178 I HN 0.194 nan 8.210 nan 0.000 0.471 179 P HA 0.008 nan 4.420 nan 0.000 0.269 179 P C -0.912 176.386 177.300 -0.003 0.000 1.252 179 P CA -0.008 62.997 63.100 -0.159 0.000 0.780 179 P CB 0.084 31.636 31.700 -0.247 0.000 0.829 180 Y N 5.160 125.415 120.300 -0.076 0.000 2.880 180 Y HA 0.118 4.809 4.550 0.235 0.000 0.329 180 Y C 1.172 177.072 175.900 0.000 0.000 1.156 180 Y CA -1.143 56.941 58.100 -0.026 0.000 1.348 180 Y CB -0.177 38.280 38.460 -0.005 0.000 1.280 180 Y HN 0.064 nan 8.280 nan 0.000 0.516 181 V N 5.441 125.471 119.914 0.192 0.000 2.332 181 V HA -0.366 4.032 4.120 0.463 0.000 0.248 181 V C 1.875 177.957 176.094 -0.021 0.000 1.055 181 V CA 2.505 64.840 62.300 0.058 0.000 1.038 181 V CB -1.102 30.773 31.823 0.086 0.000 0.651 181 V HN 0.808 nan 8.190 nan 0.000 0.450 182 Y N 2.612 122.824 120.300 -0.146 0.000 2.060 182 Y HA -0.187 4.494 4.550 0.217 0.000 0.276 182 Y C 2.001 177.712 175.900 -0.315 0.000 1.127 182 Y CA 1.803 59.787 58.100 -0.193 0.000 1.104 182 Y CB 0.005 38.407 38.460 -0.096 0.000 0.983 182 Y HN 0.221 nan 8.280 nan 0.000 0.483 183 R N 2.109 122.101 120.500 -0.847 0.000 3.956 183 R HA 0.249 4.866 4.340 0.463 0.000 0.237 183 R C -0.982 175.040 176.300 -0.464 0.000 1.552 183 R CA 0.301 55.983 56.100 -0.696 0.000 1.529 183 R CB -0.334 29.633 30.300 -0.554 0.000 1.376 183 R HN 0.314 nan 8.270 nan 0.000 0.733 184 S N -0.326 115.176 115.700 -0.330 0.000 2.568 184 S HA 0.233 4.981 4.470 0.463 0.000 0.293 184 S C 0.899 175.410 174.600 -0.148 0.000 1.089 184 S CA -0.743 57.347 58.200 -0.183 0.000 0.945 184 S CB 2.182 65.311 63.200 -0.117 0.000 1.077 184 S HN 0.466 nan 8.310 nan 0.000 0.485 185 E N 1.753 121.893 120.200 -0.100 0.000 2.017 185 E HA -0.121 4.507 4.350 0.463 0.000 0.193 185 E C 1.804 178.363 176.600 -0.068 0.000 0.997 185 E CA 1.471 57.822 56.400 -0.082 0.000 0.804 185 E CB -0.690 28.976 29.700 -0.057 0.000 0.757 185 E HN 0.548 nan 8.360 nan 0.000 0.448 186 S N 0.448 116.119 115.700 -0.049 0.000 2.396 186 S HA 0.111 4.859 4.470 0.463 0.000 0.204 186 S C 1.307 175.885 174.600 -0.037 0.000 1.060 186 S CA 1.461 59.641 58.200 -0.034 0.000 1.098 186 S CB -1.040 62.148 63.200 -0.019 0.000 1.022 186 S HN 0.695 nan 8.310 nan 0.000 0.413 187 G N 1.480 110.263 108.800 -0.027 0.000 2.381 187 G HA2 -0.176 4.062 3.960 0.463 0.000 0.281 187 G HA3 -0.176 4.062 3.960 0.463 0.000 0.281 187 G C -0.213 174.685 174.900 -0.003 0.000 0.984 187 G CA 0.709 45.797 45.100 -0.021 0.000 1.339 187 G HN 0.989 nan 8.290 nan 0.000 0.485 188 D N -0.921 119.484 120.400 0.008 0.000 3.763 188 D HA -0.120 4.798 4.640 0.463 0.000 0.232 188 D C -0.583 175.726 176.300 0.015 0.000 1.108 188 D CA 1.027 55.033 54.000 0.010 0.000 1.117 188 D CB 0.334 41.137 40.800 0.004 0.000 0.846 188 D HN 0.373 nan 8.370 nan 0.000 0.405 189 P HA -0.078 nan 4.420 nan 0.000 0.217 189 P C 1.044 178.364 177.300 0.032 0.000 1.151 189 P CA 0.599 63.715 63.100 0.027 0.000 0.828 189 P CB 0.307 32.027 31.700 0.033 0.000 0.788 190 D N -0.560 119.861 120.400 0.034 0.000 2.149 190 D HA -0.141 4.776 4.640 0.463 0.000 0.201 190 D C 1.981 178.305 176.300 0.040 0.000 0.972 190 D CA 1.009 55.034 54.000 0.041 0.000 0.835 190 D CB -0.301 40.520 40.800 0.034 0.000 0.966 190 D HN 0.276 nan 8.370 nan 0.000 0.476 191 E N -0.208 120.009 120.200 0.028 0.000 2.072 191 E HA -0.137 4.491 4.350 0.463 0.000 0.191 191 E C 2.067 178.683 176.600 0.027 0.000 0.985 191 E CA 0.871 57.285 56.400 0.024 0.000 0.801 191 E CB 0.150 29.858 29.700 0.013 0.000 0.750 191 E HN 0.183 nan 8.360 nan 0.000 0.452 192 C N 0.322 119.633 119.300 0.019 0.000 2.491 192 C HA -0.087 4.651 4.460 0.463 0.000 0.283 192 C C 2.618 177.622 174.990 0.023 0.000 1.238 192 C CA 0.819 59.843 59.018 0.010 0.000 1.735 192 C CB -1.133 26.602 27.740 -0.008 0.000 2.080 192 C HN 0.539 nan 8.230 nan 0.000 0.463 193 R N 0.994 121.514 120.500 0.034 0.000 2.234 193 R HA -0.275 4.343 4.340 0.463 0.000 0.241 193 R C 1.666 178.069 176.300 0.172 0.000 1.115 193 R CA 2.792 58.972 56.100 0.133 0.000 0.913 193 R CB -0.780 29.616 30.300 0.159 0.000 0.911 193 R HN 0.525 nan 8.270 nan 0.000 0.430 194 D N -0.019 120.448 120.400 0.112 0.000 2.178 194 D HA -0.131 4.787 4.640 0.463 0.000 0.201 194 D C 1.089 177.439 176.300 0.084 0.000 0.980 194 D CA 0.846 54.902 54.000 0.094 0.000 0.842 194 D CB -0.237 40.601 40.800 0.063 0.000 0.948 194 D HN 0.296 nan 8.370 nan 0.000 0.472 198 R N 1.266 121.810 120.500 0.074 0.000 2.096 198 R HA -0.101 4.517 4.340 0.463 0.000 0.235 198 R C 1.837 178.160 176.300 0.037 0.000 1.127 198 R CA 2.009 58.139 56.100 0.049 0.000 0.968 198 R CB 0.067 30.393 30.300 0.044 0.000 0.861 198 R HN 0.393 nan 8.270 nan 0.000 0.440 199 E N 0.168 120.398 120.200 0.049 0.000 2.107 199 E HA -0.176 4.452 4.350 0.463 0.000 0.191 199 E C 1.995 178.610 176.600 0.026 0.000 0.982 199 E CA 0.651 57.074 56.400 0.039 0.000 0.809 199 E CB -0.091 29.641 29.700 0.054 0.000 0.756 199 E HN 0.314 nan 8.360 nan 0.000 0.459 200 L N 1.029 122.278 121.223 0.044 0.000 1.970 200 L HA -0.223 4.395 4.340 0.463 0.000 0.212 200 L C 2.560 179.392 176.870 -0.063 0.000 1.071 200 L CA 1.488 56.336 54.840 0.013 0.000 0.751 200 L CB -0.453 41.631 42.059 0.042 0.000 0.889 200 L HN 0.138 nan 8.230 nan 0.000 0.432 201 A N -1.030 121.765 122.820 -0.042 0.000 1.917 201 A HA -0.300 4.298 4.320 0.463 0.000 0.219 201 A C 2.148 179.648 177.584 -0.140 0.000 1.182 201 A CA 1.809 53.802 52.037 -0.074 0.000 0.633 201 A CB -0.666 18.355 19.000 0.036 0.000 0.819 201 A HN 0.553 nan 8.150 nan 0.000 0.448 202 Q N -0.681 119.075 119.800 -0.074 0.000 2.096 202 Q HA -0.143 4.475 4.340 0.463 0.000 0.204 202 Q C 2.177 178.100 176.000 -0.128 0.000 0.982 202 Q CA 1.498 57.255 55.803 -0.078 0.000 0.850 202 Q CB -0.377 28.341 28.738 -0.033 0.000 0.901 202 Q HN 0.750 nan 8.270 nan 0.000 0.422 203 L N 0.027 121.178 121.223 -0.118 0.000 1.994 203 L HA -0.218 4.400 4.340 0.463 0.000 0.208 203 L C 2.199 178.937 176.870 -0.220 0.000 1.071 203 L CA 0.803 55.567 54.840 -0.127 0.000 0.745 203 L CB -0.265 41.742 42.059 -0.086 0.000 0.892 203 L HN 0.238 nan 8.230 nan 0.000 0.431 204 L N 0.217 121.241 121.223 -0.332 0.000 2.012 204 L HA -0.259 4.359 4.340 0.463 0.000 0.210 204 L C 2.536 179.065 176.870 -0.567 0.000 1.073 204 L CA 1.877 56.385 54.840 -0.553 0.000 0.748 204 L CB -1.256 40.185 42.059 -1.029 0.000 0.891 204 L HN 0.343 nan 8.230 nan 0.000 0.431 205 E N 0.166 120.034 120.200 -0.554 0.000 2.097 205 E HA -0.242 4.386 4.350 0.463 0.000 0.196 205 E C 2.033 178.631 176.600 -0.004 0.000 1.000 205 E CA 1.886 58.189 56.400 -0.162 0.000 0.804 205 E CB -0.033 29.639 29.700 -0.048 0.000 0.740 205 E HN 0.578 nan 8.360 nan 0.000 0.454 206 E N -1.551 118.540 120.200 -0.182 0.000 2.122 206 E HA -0.071 4.557 4.350 0.463 0.000 0.190 206 E C 1.369 177.688 176.600 -0.467 0.000 0.977 206 E CA 0.951 57.136 56.400 -0.357 0.000 0.820 206 E CB 0.069 29.425 29.700 -0.572 0.000 0.770 206 E HN 0.403 nan 8.360 nan 0.000 0.462 207 H N -0.831 118.138 119.070 -0.168 0.000 3.058 207 H HA 0.066 4.899 4.556 0.463 0.000 0.266 207 H C 1.595 176.799 175.328 -0.206 0.000 1.135 207 H CA 0.274 56.183 56.048 -0.231 0.000 1.174 207 H CB 0.334 29.816 29.762 -0.467 0.000 1.581 207 H HN 0.362 nan 8.280 nan 0.000 0.553 208 H N 0.896 119.911 119.070 -0.093 0.000 2.489 208 H HA -0.046 4.788 4.556 0.463 0.000 0.295 208 H C 0.779 176.053 175.328 -0.090 0.000 1.082 208 H CA 0.948 56.948 56.048 -0.081 0.000 1.295 208 H CB 0.005 29.758 29.762 -0.015 0.000 1.380 208 H HN 0.330 nan 8.280 nan 0.000 0.548 209 E N 0.611 120.442 120.200 -0.616 0.000 2.478 209 E HA -0.067 4.561 4.350 0.463 0.000 0.198 209 E C 1.084 177.521 176.600 -0.271 0.000 1.046 209 E CA 0.645 56.789 56.400 -0.427 0.000 0.870 209 E CB 0.216 29.671 29.700 -0.408 0.000 0.818 209 E HN 0.762 nan 8.360 nan 0.000 0.527 210 E N -0.187 119.901 120.200 -0.187 0.000 2.511 210 E HA 0.156 4.784 4.350 0.463 0.000 0.209 210 E C -0.018 176.495 176.600 -0.145 0.000 0.986 210 E CA -0.056 56.271 56.400 -0.121 0.000 0.974 210 E CB 0.837 30.546 29.700 0.014 0.000 1.030 210 E HN 0.143 nan 8.360 nan 0.000 0.490 211 I N 1.294 121.758 120.570 -0.178 0.000 2.321 211 I HA 0.218 4.666 4.170 0.463 0.000 0.291 211 I C 0.940 176.863 176.117 -0.324 0.000 0.998 211 I CA -0.416 60.791 61.300 -0.155 0.000 1.227 211 I CB 1.668 39.660 38.000 -0.014 0.000 1.368 211 I HN 0.003 nan 8.210 nan 0.000 0.466 212 A N 5.401 128.006 122.820 -0.358 0.000 1.874 212 A HA 0.550 5.147 4.320 0.463 0.000 0.214 212 A C 1.012 178.693 177.584 0.163 0.000 1.189 212 A CA 1.208 53.102 52.037 -0.239 0.000 0.615 212 A CB 0.062 18.913 19.000 -0.249 0.000 0.830 212 A HN 0.766 nan 8.150 nan 0.000 0.443 213 A N -1.827 121.029 122.820 0.061 0.000 2.612 213 A HA 0.615 5.213 4.320 0.463 0.000 0.293 213 A C -1.249 176.495 177.584 0.267 0.000 1.075 213 A CA -0.380 51.805 52.037 0.246 0.000 0.680 213 A CB 0.568 19.790 19.000 0.371 0.000 1.279 213 A HN 0.804 nan 8.150 nan 0.000 0.411 214 L N 0.994 122.350 121.223 0.222 0.000 2.329 214 L HA 0.819 5.437 4.340 0.463 0.000 0.279 214 L C -0.197 176.776 176.870 0.172 0.000 1.014 214 L CA -0.293 54.668 54.840 0.202 0.000 0.814 214 L CB 1.847 43.993 42.059 0.145 0.000 1.257 214 L HN 0.714 nan 8.230 nan 0.000 0.424 215 S N 5.714 121.510 115.700 0.160 0.000 2.473 215 S HA 0.718 5.466 4.470 0.463 0.000 0.307 215 S C -0.889 173.804 174.600 0.156 0.000 1.094 215 S CA -0.589 57.644 58.200 0.056 0.000 1.070 215 S CB 0.983 64.112 63.200 -0.117 0.000 1.019 215 S HN 0.632 nan 8.310 nan 0.000 0.480 216 I N 3.171 123.855 120.570 0.190 0.000 2.722 216 I HA 0.393 4.841 4.170 0.463 0.000 0.292 216 I C -0.735 175.561 176.117 0.298 0.000 1.267 216 I CA -0.523 60.941 61.300 0.273 0.000 1.036 216 I CB 1.956 40.068 38.000 0.187 0.000 1.281 216 I HN 0.626 nan 8.210 nan 0.000 0.423 217 E N 3.415 123.781 120.200 0.276 0.000 2.398 217 E HA 0.101 4.729 4.350 0.463 0.000 0.263 217 E C -0.545 176.149 176.600 0.156 0.000 1.046 217 E CA -0.053 56.465 56.400 0.198 0.000 0.908 217 E CB 1.021 30.792 29.700 0.118 0.000 0.963 217 E HN 0.402 nan 8.360 nan 0.000 0.431 218 S N 3.593 119.375 115.700 0.137 0.000 2.416 218 S HA 0.080 4.828 4.470 0.463 0.000 0.302 218 S C 0.704 175.368 174.600 0.107 0.000 1.120 218 S CA -0.205 58.066 58.200 0.117 0.000 1.067 218 S CB -0.065 63.201 63.200 0.110 0.000 1.057 218 S HN 0.591 nan 8.310 nan 0.000 0.518 219 M N 2.517 122.181 119.600 0.107 0.000 2.860 219 M HA -0.190 4.568 4.480 0.463 0.000 0.166 219 M C -0.193 176.129 176.300 0.037 0.000 0.669 219 M CA 1.371 56.717 55.300 0.076 0.000 0.635 219 M CB -2.195 30.438 32.600 0.056 0.000 2.308 219 M HN 0.411 nan 8.290 nan 0.000 0.268 220 V N 1.094 121.027 119.914 0.033 0.000 2.577 220 V HA 0.365 4.763 4.120 0.463 0.000 0.303 220 V C 0.134 176.231 176.094 0.004 0.000 1.042 220 V CA -0.755 61.542 62.300 -0.006 0.000 0.872 220 V CB 2.033 33.829 31.823 -0.045 0.000 0.998 220 V HN 0.265 nan 8.190 nan 0.000 0.423 221 Q N 2.378 122.167 119.800 -0.018 0.000 2.361 221 Q HA 0.356 4.974 4.340 0.463 0.000 0.250 221 Q C 1.164 177.139 176.000 -0.042 0.000 1.023 221 Q CA 0.253 56.047 55.803 -0.015 0.000 0.915 221 Q CB 1.690 30.401 28.738 -0.045 0.000 1.238 221 Q HN 0.993 nan 8.270 nan 0.000 0.451 222 G N 1.935 110.733 108.800 -0.004 0.000 2.496 222 G HA2 -0.200 4.038 3.960 0.463 0.000 0.214 222 G HA3 -0.200 4.038 3.960 0.463 0.000 0.214 222 G C 1.222 176.142 174.900 0.033 0.000 1.234 222 G CA 0.705 45.761 45.100 -0.073 0.000 0.807 222 G HN 0.667 nan 8.290 nan 0.000 0.543 223 A N 0.217 123.132 122.820 0.159 0.000 2.076 223 A HA 0.068 4.666 4.320 0.463 0.000 0.220 223 A C 2.427 179.980 177.584 -0.051 0.000 1.160 223 A CA 2.050 54.125 52.037 0.064 0.000 0.653 223 A CB -0.382 18.498 19.000 -0.199 0.000 0.801 223 A HN 0.292 nan 8.150 nan 0.000 0.455 224 S N -1.719 113.947 115.700 -0.057 0.000 2.603 224 S HA 0.361 5.109 4.470 0.463 0.000 0.220 224 S C 1.082 175.607 174.600 -0.125 0.000 0.967 224 S CA 0.813 58.943 58.200 -0.117 0.000 0.920 224 S CB 0.032 63.156 63.200 -0.128 0.000 0.773 224 S HN 1.560 nan 8.310 nan 0.000 0.529 225 G N 1.561 110.312 108.800 -0.082 0.000 2.189 225 G HA2 -0.145 4.093 3.960 0.463 0.000 0.113 225 G HA3 -0.145 4.093 3.960 0.463 0.000 0.113 225 G C 0.143 174.990 174.900 -0.087 0.000 1.038 225 G CA -0.451 44.608 45.100 -0.068 0.000 0.704 225 G HN 0.187 nan 8.290 nan 0.000 0.490 226 M N -0.940 118.595 119.600 -0.107 0.000 2.303 226 M HA -0.167 4.590 4.480 0.463 0.000 0.189 226 M C 0.395 176.635 176.300 -0.101 0.000 0.688 226 M CA 0.820 56.044 55.300 -0.128 0.000 0.479 226 M CB -2.083 30.437 32.600 -0.133 0.000 1.094 226 M HN 0.503 nan 8.290 nan 0.000 0.907 227 I N 0.331 120.832 120.570 -0.115 0.000 2.291 227 I HA 0.248 4.696 4.170 0.463 0.000 0.292 227 I C 0.734 176.813 176.117 -0.064 0.000 1.064 227 I CA -0.763 60.472 61.300 -0.108 0.000 1.269 227 I CB 0.822 38.681 38.000 -0.236 0.000 1.418 227 I HN -0.020 nan 8.210 nan 0.000 0.485 228 V N 7.413 127.308 119.914 -0.032 0.000 2.521 228 V HA 0.116 4.514 4.120 0.463 0.000 0.286 228 V C 0.681 176.769 176.094 -0.011 0.000 1.034 228 V CA -0.186 62.099 62.300 -0.025 0.000 1.045 228 V CB 0.823 32.628 31.823 -0.029 0.000 0.974 228 V HN 0.671 nan 8.190 nan 0.000 0.480 229 M N 8.055 127.656 119.600 0.002 0.000 2.238 229 M HA 0.264 5.022 4.480 0.463 0.000 0.347 229 M C -1.979 174.343 176.300 0.035 0.000 1.173 229 M CA -1.302 54.008 55.300 0.016 0.000 1.147 229 M CB 0.558 33.239 32.600 0.134 0.000 1.547 229 M HN 0.433 nan 8.290 nan 0.000 0.455 230 P HA 0.044 nan 4.420 nan 0.000 0.272 230 P C -1.089 176.268 177.300 0.095 0.000 1.230 230 P CA -0.083 63.048 63.100 0.052 0.000 0.788 230 P CB 0.289 32.014 31.700 0.042 0.000 0.949 231 E N 0.324 120.563 120.200 0.064 0.000 2.480 231 E HA 0.241 4.869 4.350 0.463 0.000 0.258 231 E C 1.229 177.882 176.600 0.089 0.000 0.984 231 E CA 1.051 57.490 56.400 0.065 0.000 0.930 231 E CB -0.476 29.249 29.700 0.042 0.000 0.936 231 E HN 0.796 nan 8.360 nan 0.000 0.466 232 G N 2.558 111.412 108.800 0.089 0.000 2.234 232 G HA2 -0.396 3.842 3.960 0.463 0.000 0.235 232 G HA3 -0.396 3.842 3.960 0.463 0.000 0.235 232 G C 0.599 175.556 174.900 0.096 0.000 0.997 232 G CA 0.349 45.496 45.100 0.078 0.000 0.623 232 G HN 0.679 nan 8.290 nan 0.000 0.514 233 Y N 0.859 121.178 120.300 0.031 0.000 2.200 233 Y HA 0.207 5.048 4.550 0.485 0.000 0.290 233 Y C 2.645 178.570 175.900 0.041 0.000 1.137 233 Y CA 2.150 60.272 58.100 0.037 0.000 1.163 233 Y CB -0.145 38.338 38.460 0.039 0.000 0.988 233 Y HN 0.280 nan 8.280 nan 0.000 0.518 234 L N -0.472 120.728 121.223 -0.039 0.000 2.072 234 L HA -0.146 4.472 4.340 0.463 0.000 0.205 234 L C 2.576 179.381 176.870 -0.108 0.000 1.079 234 L CA 1.463 56.248 54.840 -0.091 0.000 0.752 234 L CB -0.875 41.208 42.059 0.040 0.000 0.906 234 L HN 0.418 nan 8.230 nan 0.000 0.436 235 A N -0.158 122.630 122.820 -0.053 0.000 1.933 235 A HA -0.158 4.440 4.320 0.463 0.000 0.218 235 A C 2.265 179.810 177.584 -0.065 0.000 1.175 235 A CA 1.664 53.677 52.037 -0.040 0.000 0.628 235 A CB -1.130 17.864 19.000 -0.009 0.000 0.814 235 A HN 0.503 nan 8.150 nan 0.000 0.444 236 G N -0.667 108.074 108.800 -0.098 0.000 2.408 236 G HA2 -0.070 4.168 3.960 0.463 0.000 0.217 236 G HA3 -0.070 4.168 3.960 0.463 0.000 0.217 236 G C 1.484 176.295 174.900 -0.147 0.000 1.150 236 G CA 1.169 46.206 45.100 -0.106 0.000 0.776 236 G HN 0.317 nan 8.290 nan 0.000 0.542 237 V N 1.089 120.845 119.914 -0.264 0.000 2.295 237 V HA -0.170 4.228 4.120 0.463 0.000 0.246 237 V C 2.783 178.830 176.094 -0.078 0.000 1.049 237 V CA 2.194 64.369 62.300 -0.207 0.000 1.024 237 V CB -0.483 31.177 31.823 -0.270 0.000 0.648 237 V HN 0.405 nan 8.190 nan 0.000 0.447 238 R N 0.842 121.302 120.500 -0.067 0.000 2.083 238 R HA -0.221 4.397 4.340 0.463 0.000 0.237 238 R C 2.281 178.575 176.300 -0.010 0.000 1.137 238 R CA 2.340 58.424 56.100 -0.027 0.000 0.951 238 R CB -0.758 29.524 30.300 -0.030 0.000 0.851 238 R HN 0.638 nan 8.270 nan 0.000 0.434 239 E N 0.035 120.223 120.200 -0.019 0.000 2.058 239 E HA -0.214 4.414 4.350 0.463 0.000 0.194 239 E C 1.936 178.548 176.600 0.020 0.000 0.997 239 E CA 1.758 58.154 56.400 -0.007 0.000 0.801 239 E CB -0.164 29.528 29.700 -0.014 0.000 0.746 239 E HN 0.465 nan 8.360 nan 0.000 0.450 240 L N 0.143 121.390 121.223 0.040 0.000 2.201 240 L HA -0.183 4.435 4.340 0.463 0.000 0.212 240 L C 2.688 179.664 176.870 0.177 0.000 1.105 240 L CA 0.520 55.438 54.840 0.130 0.000 0.775 240 L CB -0.163 41.959 42.059 0.104 0.000 0.913 240 L HN 0.362 nan 8.230 nan 0.000 0.440 241 C N -0.853 118.506 119.300 0.098 0.000 2.466 241 C HA -0.122 4.616 4.460 0.463 0.000 0.278 241 C C 2.908 177.966 174.990 0.112 0.000 1.288 241 C CA 1.229 60.314 59.018 0.111 0.000 1.722 241 C CB -0.651 27.136 27.740 0.077 0.000 2.017 241 C HN 0.516 nan 8.230 nan 0.000 0.488 242 T N 0.605 115.198 114.554 0.065 0.000 2.643 242 T HA -0.175 4.453 4.350 0.463 0.000 0.264 242 T C 1.808 176.516 174.700 0.014 0.000 1.045 242 T CA 2.256 64.380 62.100 0.040 0.000 1.155 242 T CB -0.696 68.177 68.868 0.009 0.000 0.863 242 T HN 0.553 nan 8.240 nan 0.000 0.420 243 T N 0.723 115.258 114.554 -0.032 0.000 2.737 243 T HA -0.131 4.497 4.350 0.463 0.000 0.269 243 T C 1.103 175.611 174.700 -0.322 0.000 1.040 243 T CA 1.337 63.319 62.100 -0.197 0.000 1.142 243 T CB -0.391 68.303 68.868 -0.290 0.000 0.861 243 T HN 0.497 nan 8.240 nan 0.000 0.456 244 Y N 0.467 120.722 120.300 -0.076 0.000 2.607 244 Y HA 0.277 5.105 4.550 0.463 0.000 0.266 244 Y C 0.488 176.385 175.900 -0.005 0.000 1.178 244 Y CA -0.870 57.151 58.100 -0.132 0.000 1.226 244 Y CB 0.153 38.514 38.460 -0.165 0.000 1.144 244 Y HN 0.027 nan 8.280 nan 0.000 0.528 245 D N 0.225 120.716 120.400 0.152 0.000 2.746 245 D HA -0.147 4.771 4.640 0.463 0.000 0.236 245 D C -1.104 175.351 176.300 0.259 0.000 1.129 245 D CA 0.466 54.596 54.000 0.217 0.000 0.691 245 D CB -1.017 39.898 40.800 0.193 0.000 1.077 245 D HN 0.018 nan 8.370 nan 0.000 0.432 246 V N 0.982 121.039 119.914 0.238 0.000 2.495 246 V HA 0.404 4.802 4.120 0.463 0.000 0.298 246 V C 0.897 177.143 176.094 0.253 0.000 1.031 246 V CA -0.911 61.530 62.300 0.234 0.000 0.871 246 V CB 1.882 33.796 31.823 0.151 0.000 0.988 246 V HN 0.092 nan 8.190 nan 0.000 0.432 247 L N 4.805 126.220 121.223 0.319 0.000 2.416 247 L HA 0.364 4.982 4.340 0.463 0.000 0.272 247 L C 0.230 177.178 176.870 0.130 0.000 1.161 247 L CA 0.283 55.228 54.840 0.175 0.000 0.845 247 L CB 0.497 42.629 42.059 0.122 0.000 1.119 247 L HN 0.586 nan 8.230 nan 0.000 0.464 248 M N 4.807 124.449 119.600 0.069 0.000 2.084 248 M HA 0.399 5.157 4.480 0.463 0.000 0.351 248 M C -0.669 175.652 176.300 0.035 0.000 1.240 248 M CA -0.373 54.961 55.300 0.057 0.000 1.083 248 M CB 0.557 33.175 32.600 0.030 0.000 1.593 248 M HN 0.462 nan 8.290 nan 0.000 0.463 249 I N 5.532 126.134 120.570 0.054 0.000 2.325 249 I HA 0.265 4.713 4.170 0.463 0.000 0.291 249 I C -0.645 175.488 176.117 0.026 0.000 1.019 249 I CA -0.741 60.573 61.300 0.024 0.000 1.302 249 I CB 1.195 39.206 38.000 0.018 0.000 1.401 249 I HN 0.317 nan 8.210 nan 0.000 0.485 250 V N 5.367 125.290 119.914 0.014 0.000 2.370 250 V HA 0.181 4.579 4.120 0.463 0.000 0.283 250 V C -0.043 176.090 176.094 0.065 0.000 1.023 250 V CA -0.628 61.696 62.300 0.039 0.000 0.857 250 V CB 1.635 33.458 31.823 -0.000 0.000 0.985 250 V HN 0.604 nan 8.190 nan 0.000 0.443 251 D N 4.157 124.643 120.400 0.143 0.000 2.374 251 D HA 0.149 5.067 4.640 0.463 0.000 0.240 251 D C 0.702 177.105 176.300 0.172 0.000 1.229 251 D CA 0.010 54.126 54.000 0.193 0.000 0.895 251 D CB 0.968 41.977 40.800 0.349 0.000 1.046 251 D HN 0.555 nan 8.370 nan 0.000 0.498 252 E N 2.696 122.988 120.200 0.153 0.000 2.451 252 E HA 0.032 4.660 4.350 0.463 0.000 0.194 252 E C 1.766 178.519 176.600 0.255 0.000 1.027 252 E CA -0.039 56.471 56.400 0.184 0.000 0.914 252 E CB 0.883 30.673 29.700 0.150 0.000 1.054 252 E HN 0.334 nan 8.360 nan 0.000 0.461 253 V N 1.123 121.192 119.914 0.258 0.000 2.332 253 V HA -0.299 4.099 4.120 0.463 0.000 0.248 253 V C 2.314 178.597 176.094 0.315 0.000 1.055 253 V CA 2.401 64.874 62.300 0.289 0.000 1.038 253 V CB -0.522 31.454 31.823 0.255 0.000 0.651 253 V HN 0.316 nan 8.190 nan 0.000 0.450 254 A N 0.389 123.395 122.820 0.311 0.000 1.887 254 A HA -0.090 4.508 4.320 0.463 0.000 0.212 254 A C 2.407 180.119 177.584 0.214 0.000 1.198 254 A CA 1.615 53.848 52.037 0.327 0.000 0.628 254 A CB -0.773 18.455 19.000 0.380 0.000 0.847 254 A HN 0.580 nan 8.150 nan 0.000 0.449 255 T N -2.040 112.618 114.554 0.173 0.000 3.055 255 T HA 0.253 4.881 4.350 0.463 0.000 0.265 255 T C 1.141 175.922 174.700 0.135 0.000 1.111 255 T CA 0.553 62.729 62.100 0.128 0.000 1.118 255 T CB -0.631 68.310 68.868 0.121 0.000 0.909 255 T HN 0.454 nan 8.240 nan 0.000 0.501 256 G N 0.328 109.245 108.800 0.196 0.000 2.594 256 G HA2 0.404 4.642 3.960 0.463 0.000 0.243 256 G HA3 0.404 4.642 3.960 0.463 0.000 0.243 256 G C -0.408 174.501 174.900 0.015 0.000 1.229 256 G CA -0.844 44.316 45.100 0.101 0.000 0.843 256 G HN 0.357 nan 8.290 nan 0.000 0.578 257 F N -0.586 119.176 119.950 -0.314 0.000 2.985 257 F HA -0.187 4.618 4.527 0.463 0.000 0.303 257 F C 1.712 177.550 175.800 0.064 0.000 0.976 257 F CA 1.458 59.275 58.000 -0.305 0.000 1.013 257 F CB -1.443 37.424 39.000 -0.223 0.000 1.060 257 F HN 1.636 nan 8.300 nan 0.000 0.780 258 G N -1.059 107.793 108.800 0.086 0.000 2.241 258 G HA2 -0.434 3.804 3.960 0.463 0.000 0.244 258 G HA3 -0.434 3.804 3.960 0.463 0.000 0.244 258 G C 1.019 175.914 174.900 -0.008 0.000 0.998 258 G CA 0.644 45.821 45.100 0.128 0.000 0.621 258 G HN 0.648 nan 8.290 nan 0.000 0.519 259 R N 1.566 122.087 120.500 0.036 0.000 2.112 259 R HA -0.096 4.522 4.340 0.463 0.000 0.242 259 R C 2.690 178.991 176.300 0.001 0.000 1.137 259 R CA 3.207 59.321 56.100 0.024 0.000 0.944 259 R CB -1.162 29.177 30.300 0.065 0.000 0.857 259 R HN 0.820 nan 8.270 nan 0.000 0.435 260 T N -3.717 110.860 114.554 0.038 0.000 3.144 260 T HA 0.306 4.934 4.350 0.463 0.000 0.249 260 T C 1.101 175.884 174.700 0.138 0.000 1.089 260 T CA 0.314 62.474 62.100 0.100 0.000 0.989 260 T CB 0.234 69.213 68.868 0.185 0.000 0.992 260 T HN 0.486 nan 8.240 nan 0.000 0.540 261 G N 0.945 109.745 108.800 0.001 0.000 2.141 261 G HA2 -0.161 4.077 3.960 0.463 0.000 0.231 261 G HA3 -0.161 4.077 3.960 0.463 0.000 0.231 261 G C -0.129 174.724 174.900 -0.079 0.000 0.984 261 G CA -0.091 44.984 45.100 -0.042 0.000 0.660 261 G HN 0.595 nan 8.290 nan 0.000 0.525 262 K N -1.193 119.136 120.400 -0.117 0.000 2.444 262 K HA 0.674 5.272 4.320 0.463 0.000 0.252 262 K C 0.969 177.460 176.600 -0.183 0.000 0.993 262 K CA -0.825 55.338 56.287 -0.207 0.000 0.847 262 K CB 1.223 33.496 32.500 -0.379 0.000 1.340 262 K HN 0.061 nan 8.250 nan 0.000 0.446 263 M N 0.432 119.891 119.600 -0.236 0.000 2.086 263 M HA 0.051 4.809 4.480 0.463 0.000 0.261 263 M C -0.421 175.379 176.300 -0.833 0.000 1.067 263 M CA 1.905 56.931 55.300 -0.456 0.000 1.116 263 M CB 0.038 32.364 32.600 -0.456 0.000 1.348 263 M HN 0.403 nan 8.290 nan 0.000 0.407 264 F N -0.999 118.808 119.950 -0.240 0.000 2.520 264 F HA 0.581 5.385 4.527 0.461 0.000 0.322 264 F C 1.085 176.802 175.800 -0.139 0.000 1.103 264 F CA -0.738 57.124 58.000 -0.231 0.000 0.926 264 F CB 0.910 39.733 39.000 -0.296 0.000 1.154 264 F HN 0.077 nan 8.300 nan 0.000 0.453 265 A N 0.944 123.848 122.820 0.141 0.000 2.024 265 A HA -0.206 4.392 4.320 0.463 0.000 0.220 265 A C 2.049 179.741 177.584 0.180 0.000 1.164 265 A CA 1.889 54.048 52.037 0.203 0.000 0.643 265 A CB -1.382 17.745 19.000 0.211 0.000 0.806 265 A HN 0.993 nan 8.150 nan 0.000 0.451 266 C N -0.930 118.430 119.300 0.099 0.000 2.437 266 C HA 0.033 4.771 4.460 0.463 0.000 0.283 266 C C 1.962 176.965 174.990 0.023 0.000 1.424 266 C CA 0.589 59.640 59.018 0.054 0.000 1.782 266 C CB -1.584 26.152 27.740 -0.006 0.000 1.833 266 C HN 0.647 nan 8.230 nan 0.000 0.532 267 E N 0.246 120.432 120.200 -0.022 0.000 2.265 267 E HA -0.178 4.450 4.350 0.463 0.000 0.196 267 E C 1.861 178.404 176.600 -0.094 0.000 0.996 267 E CA 1.000 57.349 56.400 -0.084 0.000 0.832 267 E CB -0.301 29.312 29.700 -0.145 0.000 0.756 267 E HN 0.779 nan 8.360 nan 0.000 0.491 268 H N 0.759 119.831 119.070 0.004 0.000 2.353 268 H HA -0.051 4.788 4.556 0.472 0.000 0.300 268 H C 1.132 176.464 175.328 0.007 0.000 1.090 268 H CA 1.066 57.117 56.048 0.005 0.000 1.327 268 H CB 0.307 30.077 29.762 0.013 0.000 1.383 268 H HN 0.238 nan 8.280 nan 0.000 0.508 269 E N 0.224 120.500 120.200 0.126 0.000 2.569 269 E HA 0.058 4.685 4.350 0.463 0.000 0.205 269 E C -0.466 176.151 176.600 0.029 0.000 1.006 269 E CA -0.287 56.155 56.400 0.070 0.000 0.985 269 E CB 0.001 29.740 29.700 0.065 0.000 1.060 269 E HN 0.415 nan 8.360 nan 0.000 0.460 270 N N 0.935 119.643 118.700 0.014 0.000 2.714 270 N HA -0.178 4.840 4.740 0.463 0.000 0.252 270 N C -0.456 175.043 175.510 -0.017 0.000 1.014 270 N CA 0.672 53.716 53.050 -0.010 0.000 0.735 270 N CB -1.034 37.447 38.487 -0.011 0.000 0.924 270 N HN 0.144 nan 8.380 nan 0.000 0.540 271 V N -0.406 119.498 119.914 -0.017 0.000 2.472 271 V HA 0.360 4.758 4.120 0.463 0.000 0.290 271 V C -0.196 175.866 176.094 -0.053 0.000 1.037 271 V CA -0.536 61.747 62.300 -0.028 0.000 0.908 271 V CB 1.747 33.560 31.823 -0.018 0.000 0.985 271 V HN 0.096 nan 8.190 nan 0.000 0.454 272 Q N 6.930 126.696 119.800 -0.057 0.000 2.398 272 Q HA 0.465 5.083 4.340 0.463 0.000 0.251 272 Q C -2.533 173.422 176.000 -0.076 0.000 0.999 272 Q CA -1.826 53.930 55.803 -0.079 0.000 0.874 272 Q CB 1.405 30.102 28.738 -0.068 0.000 1.215 272 Q HN 0.661 nan 8.270 nan 0.000 0.470 273 P HA 0.109 nan 4.420 nan 0.000 0.274 273 P C 0.214 177.464 177.300 -0.084 0.000 1.237 273 P CA -0.284 62.767 63.100 -0.082 0.000 0.793 273 P CB 1.104 32.740 31.700 -0.106 0.000 0.977 274 D N 0.238 120.598 120.400 -0.067 0.000 2.137 274 D HA 0.036 4.954 4.640 0.463 0.000 0.202 274 D C 0.471 176.715 176.300 -0.094 0.000 0.970 274 D CA 1.405 55.351 54.000 -0.090 0.000 0.837 274 D CB 0.220 40.965 40.800 -0.091 0.000 0.981 274 D HN 0.239 nan 8.370 nan 0.000 0.475 275 L N 0.364 121.546 121.223 -0.069 0.000 2.408 275 L HA 0.455 5.073 4.340 0.463 0.000 0.268 275 L C -0.685 176.165 176.870 -0.033 0.000 0.986 275 L CA -0.372 54.434 54.840 -0.056 0.000 0.820 275 L CB 2.972 44.992 42.059 -0.065 0.000 1.303 275 L HN -0.177 nan 8.230 nan 0.000 0.411 276 M N 2.949 122.553 119.600 0.007 0.000 2.213 276 M HA 0.678 5.436 4.480 0.463 0.000 0.286 276 M C -1.115 175.256 176.300 0.118 0.000 1.008 276 M CA -0.406 54.898 55.300 0.007 0.000 0.937 276 M CB 1.906 34.413 32.600 -0.155 0.000 1.600 276 M HN 0.690 nan 8.290 nan 0.000 0.450 277 A N 3.680 126.552 122.820 0.087 0.000 2.309 277 A HA 0.914 5.512 4.320 0.463 0.000 0.298 277 A C -0.629 177.069 177.584 0.190 0.000 1.165 277 A CA -0.209 51.904 52.037 0.127 0.000 0.821 277 A CB 0.585 19.646 19.000 0.101 0.000 1.102 277 A HN 0.979 nan 8.150 nan 0.000 0.500 278 A N 1.178 124.151 122.820 0.255 0.000 2.566 278 A HA 1.003 5.601 4.320 0.463 0.000 0.292 278 A C 0.163 177.953 177.584 0.342 0.000 1.112 278 A CA 0.022 52.283 52.037 0.374 0.000 0.707 278 A CB 1.418 20.768 19.000 0.584 0.000 1.302 278 A HN 2.387 nan 8.150 nan 0.000 0.409 279 G N -0.753 108.279 108.800 0.387 0.000 2.539 279 G HA2 0.433 4.671 3.960 0.463 0.000 0.138 279 G HA3 0.433 4.671 3.960 0.463 0.000 0.138 279 G C 0.212 175.246 174.900 0.223 0.000 1.148 279 G CA 0.522 45.775 45.100 0.254 0.000 1.057 279 G HN 0.990 nan 8.290 nan 0.000 0.511 280 K N -0.983 119.511 120.400 0.157 0.000 6.244 280 K HA -0.322 4.276 4.320 0.463 0.000 0.320 280 K C 1.919 178.571 176.600 0.087 0.000 0.632 280 K CA 2.363 58.729 56.287 0.130 0.000 1.101 280 K CB -1.558 31.057 32.500 0.192 0.000 0.782 280 K HN 1.047 nan 8.250 nan 0.000 0.907 281 G N 0.879 109.756 108.800 0.128 0.000 2.776 281 G HA2 -0.064 4.174 3.960 0.463 0.000 0.209 281 G HA3 -0.064 4.174 3.960 0.463 0.000 0.209 281 G C 1.157 175.910 174.900 -0.244 0.000 1.145 281 G CA 0.590 45.719 45.100 0.048 0.000 0.791 281 G HN 0.480 nan 8.290 nan 0.000 0.530 282 I N 1.411 121.723 120.570 -0.430 0.000 2.335 282 I HA -0.165 4.283 4.170 0.463 0.000 0.251 282 I C 2.428 178.255 176.117 -0.484 0.000 1.129 282 I CA 1.827 62.551 61.300 -0.959 0.000 1.402 282 I CB 0.221 37.909 38.000 -0.521 0.000 1.069 282 I HN 0.256 nan 8.210 nan 0.000 0.424 283 T N -2.735 111.695 114.554 -0.207 0.000 3.145 283 T HA 0.381 5.009 4.350 0.463 0.000 0.255 283 T C 1.324 176.004 174.700 -0.033 0.000 1.039 283 T CA 0.173 62.217 62.100 -0.094 0.000 0.928 283 T CB 0.334 69.195 68.868 -0.011 0.000 1.029 283 T HN 0.552 nan 8.240 nan 0.000 0.554 284 G N 0.996 109.786 108.800 -0.018 0.000 2.189 284 G HA2 0.006 4.244 3.960 0.463 0.000 0.267 284 G HA3 0.006 4.244 3.960 0.463 0.000 0.267 284 G C 1.046 176.024 174.900 0.131 0.000 0.975 284 G CA 0.321 45.466 45.100 0.075 0.000 0.644 284 G HN 1.862 nan 8.290 nan 0.000 0.537 285 G N -2.333 106.542 108.800 0.125 0.000 2.144 285 G HA2 -0.199 4.039 3.960 0.463 0.000 0.218 285 G HA3 -0.199 4.039 3.960 0.463 0.000 0.218 285 G C 0.668 175.692 174.900 0.207 0.000 0.988 285 G CA 0.844 46.023 45.100 0.131 0.000 0.659 285 G HN 0.836 nan 8.290 nan 0.000 0.522 286 Y N -0.398 119.896 120.300 -0.010 0.000 2.343 286 Y HA 0.601 5.429 4.550 0.462 0.000 0.294 286 Y C 1.670 177.561 175.900 -0.016 0.000 1.122 286 Y CA 0.753 58.851 58.100 -0.002 0.000 1.173 286 Y CB 0.330 38.793 38.460 0.004 0.000 1.077 286 Y HN 0.293 nan 8.280 nan 0.000 0.542 287 L N -0.105 121.193 121.223 0.126 0.000 2.479 287 L HA 0.397 5.015 4.340 0.463 0.000 0.255 287 L C -2.628 174.248 176.870 0.010 0.000 1.026 287 L CA -2.150 52.715 54.840 0.041 0.000 0.842 287 L CB 2.657 44.739 42.059 0.039 0.000 1.444 287 L HN -0.253 nan 8.230 nan 0.000 0.409 288 P HA 0.314 nan 4.420 nan 0.000 0.274 288 P C -1.153 176.142 177.300 -0.008 0.000 1.470 288 P CA 0.058 63.145 63.100 -0.022 0.000 1.001 288 P CB 0.253 31.920 31.700 -0.055 0.000 1.332 289 I N 2.440 123.022 120.570 0.019 0.000 2.582 289 I HA 0.685 5.133 4.170 0.463 0.000 0.292 289 I C -0.052 176.125 176.117 0.100 0.000 1.066 289 I CA -0.884 60.447 61.300 0.051 0.000 1.053 289 I CB 2.255 40.271 38.000 0.026 0.000 1.241 289 I HN 0.275 nan 8.210 nan 0.000 0.421 290 A N 5.633 128.547 122.820 0.158 0.000 2.532 290 A HA 0.932 5.530 4.320 0.463 0.000 0.290 290 A C -1.471 176.233 177.584 0.201 0.000 1.143 290 A CA -0.530 51.613 52.037 0.176 0.000 0.728 290 A CB 2.196 21.282 19.000 0.143 0.000 1.317 290 A HN 0.358 nan 8.150 nan 0.000 0.414 291 V N 0.228 120.218 119.914 0.126 0.000 2.808 291 V HA 0.587 4.985 4.120 0.463 0.000 0.308 291 V C -0.564 175.484 176.094 -0.076 0.000 1.099 291 V CA -0.488 61.767 62.300 -0.075 0.000 0.920 291 V CB 2.277 33.909 31.823 -0.319 0.000 1.014 291 V HN 0.914 nan 8.190 nan 0.000 0.425 292 T N 4.699 119.180 114.554 -0.122 0.000 2.788 292 T HA 0.604 5.232 4.350 0.463 0.000 0.296 292 T C -0.535 174.038 174.700 -0.211 0.000 1.009 292 T CA -0.073 61.972 62.100 -0.091 0.000 0.949 292 T CB 0.182 69.006 68.868 -0.073 0.000 0.946 292 T HN 0.279 nan 8.240 nan 0.000 0.453 293 F N 2.252 122.134 119.950 -0.112 0.000 2.399 293 F HA 0.620 5.425 4.527 0.463 0.000 0.342 293 F C 0.799 176.510 175.800 -0.148 0.000 1.106 293 F CA -0.553 57.361 58.000 -0.143 0.000 1.196 293 F CB 0.791 39.676 39.000 -0.192 0.000 1.163 293 F HN 0.596 nan 8.300 nan 0.000 0.547 294 A N 1.159 123.996 122.820 0.029 0.000 2.498 294 A HA 0.704 5.302 4.320 0.463 0.000 0.298 294 A C -0.249 177.311 177.584 -0.039 0.000 1.075 294 A CA -0.688 51.321 52.037 -0.046 0.000 0.714 294 A CB 0.850 19.789 19.000 -0.101 0.000 1.299 294 A HN 0.725 nan 8.150 nan 0.000 0.407 295 T N -1.290 113.223 114.554 -0.068 0.000 2.726 295 T HA 0.301 4.929 4.350 0.463 0.000 0.294 295 T C 0.768 175.452 174.700 -0.028 0.000 1.013 295 T CA 0.672 62.734 62.100 -0.063 0.000 0.996 295 T CB 0.662 69.476 68.868 -0.089 0.000 1.016 295 T HN 0.662 nan 8.240 nan 0.000 0.529 296 E N -0.292 119.895 120.200 -0.022 0.000 2.230 296 E HA -0.025 4.603 4.350 0.463 0.000 0.192 296 E C 1.645 178.287 176.600 0.071 0.000 0.987 296 E CA 0.811 57.228 56.400 0.028 0.000 0.841 296 E CB -0.406 29.285 29.700 -0.014 0.000 0.783 296 E HN 0.825 nan 8.360 nan 0.000 0.481 297 D N -0.333 120.074 120.400 0.011 0.000 2.149 297 D HA -0.145 4.773 4.640 0.463 0.000 0.198 297 D C 1.708 178.037 176.300 0.049 0.000 0.990 297 D CA 1.333 55.342 54.000 0.014 0.000 0.839 297 D CB -0.007 40.770 40.800 -0.038 0.000 0.948 297 D HN 0.287 nan 8.370 nan 0.000 0.460 298 I N -0.712 119.842 120.570 -0.026 0.000 2.233 298 I HA -0.193 4.255 4.170 0.463 0.000 0.243 298 I C 1.952 178.226 176.117 0.261 0.000 1.093 298 I CA 0.621 61.916 61.300 -0.010 0.000 1.380 298 I CB -0.389 37.479 38.000 -0.220 0.000 1.067 298 I HN 0.094 nan 8.210 nan 0.000 0.413 299 Y N 2.800 123.134 120.300 0.057 0.000 2.151 299 Y HA -0.351 4.477 4.550 0.463 0.000 0.284 299 Y C 2.555 178.582 175.900 0.211 0.000 1.166 299 Y CA 2.134 60.294 58.100 0.099 0.000 1.163 299 Y CB -0.258 38.214 38.460 0.019 0.000 0.974 299 Y HN 0.138 nan 8.280 nan 0.000 0.511 300 K N -0.195 120.310 120.400 0.175 0.000 2.432 300 K HA 0.111 4.709 4.320 0.463 0.000 0.196 300 K C 1.640 178.277 176.600 0.062 0.000 1.038 300 K CA 0.928 57.252 56.287 0.062 0.000 0.986 300 K CB -0.233 32.294 32.500 0.045 0.000 0.782 300 K HN 0.283 nan 8.250 nan 0.000 0.485 301 A N 0.406 123.277 122.820 0.086 0.000 2.238 301 A HA 0.166 4.764 4.320 0.463 0.000 0.208 301 A C 0.713 178.091 177.584 -0.344 0.000 1.177 301 A CA 0.075 52.039 52.037 -0.122 0.000 0.804 301 A CB -0.368 18.532 19.000 -0.167 0.000 0.823 301 A HN 0.356 nan 8.150 nan 0.000 0.482 302 F N -2.803 117.095 119.950 -0.086 0.000 2.688 302 F HA 0.296 5.101 4.527 0.463 0.000 0.310 302 F C 0.117 175.828 175.800 -0.147 0.000 1.098 302 F CA -0.408 57.522 58.000 -0.117 0.000 1.228 302 F CB 0.290 39.214 39.000 -0.127 0.000 1.042 302 F HN 0.241 nan 8.300 nan 0.000 0.557 303 Y N 1.527 121.756 120.300 -0.118 0.000 2.334 303 Y HA 0.534 5.362 4.550 0.463 0.000 0.336 303 Y C -0.659 175.188 175.900 -0.087 0.000 0.960 303 Y CA -0.591 57.416 58.100 -0.156 0.000 1.164 303 Y CB 0.569 38.882 38.460 -0.246 0.000 1.155 303 Y HN 0.014 nan 8.280 nan 0.000 0.478 304 D N 2.441 122.723 120.400 -0.198 0.000 2.926 304 D HA 0.073 4.991 4.640 0.463 0.000 0.282 304 D C -1.793 174.431 176.300 -0.126 0.000 1.201 304 D CA -0.589 53.361 54.000 -0.083 0.000 0.735 304 D CB 1.333 42.099 40.800 -0.056 0.000 1.257 304 D HN 0.463 nan 8.370 nan 0.000 0.428 305 D N 1.002 121.374 120.400 -0.046 0.000 2.488 305 D HA -0.049 4.868 4.640 0.463 0.000 0.238 305 D C 0.698 177.017 176.300 0.031 0.000 1.138 305 D CA 0.318 54.316 54.000 -0.003 0.000 0.873 305 D CB 0.335 41.147 40.800 0.020 0.000 1.183 305 D HN 0.393 nan 8.370 nan 0.000 0.458 306 Y N 1.878 122.147 120.300 -0.051 0.000 2.241 306 Y HA -0.279 4.549 4.550 0.463 0.000 0.286 306 Y C 2.285 178.197 175.900 0.020 0.000 1.166 306 Y CA 1.799 59.889 58.100 -0.017 0.000 1.203 306 Y CB 0.342 38.802 38.460 -0.000 0.000 0.977 306 Y HN 0.483 nan 8.280 nan 0.000 0.529 307 E N -0.332 119.978 120.200 0.183 0.000 2.208 307 E HA -0.138 4.490 4.350 0.463 0.000 0.193 307 E C -0.268 176.357 176.600 0.042 0.000 0.988 307 E CA 0.665 57.144 56.400 0.132 0.000 0.828 307 E CB -0.651 29.112 29.700 0.106 0.000 0.763 307 E HN 0.389 nan 8.360 nan 0.000 0.478 308 N N 2.016 120.721 118.700 0.009 0.000 2.448 308 N HA 0.139 5.157 4.740 0.463 0.000 0.250 308 N C -0.608 174.868 175.510 -0.057 0.000 1.136 308 N CA -0.021 53.016 53.050 -0.023 0.000 0.953 308 N CB 0.671 39.141 38.487 -0.028 0.000 1.251 308 N HN 0.105 nan 8.380 nan 0.000 0.502 309 L N 2.568 123.762 121.223 -0.048 0.000 2.400 309 L HA 0.069 4.687 4.340 0.463 0.000 0.262 309 L C 1.546 178.381 176.870 -0.059 0.000 1.309 309 L CA 0.205 55.009 54.840 -0.060 0.000 1.186 309 L CB -0.154 41.910 42.059 0.009 0.000 1.375 309 L HN 0.032 nan 8.230 nan 0.000 0.433 310 K N -0.354 119.976 120.400 -0.117 0.000 2.356 310 K HA 0.153 4.751 4.320 0.463 0.000 0.195 310 K C 0.675 177.249 176.600 -0.045 0.000 1.037 310 K CA 0.123 56.336 56.287 -0.123 0.000 1.014 310 K CB -0.040 32.376 32.500 -0.140 0.000 0.815 310 K HN 0.367 nan 8.250 nan 0.000 0.507 311 T N 2.015 116.462 114.554 -0.178 0.000 2.940 311 T HA -0.022 4.606 4.350 0.463 0.000 0.309 311 T C -0.133 174.475 174.700 -0.153 0.000 1.056 311 T CA -0.124 61.783 62.100 -0.320 0.000 1.137 311 T CB 0.197 68.519 68.868 -0.911 0.000 0.976 311 T HN -0.030 nan 8.240 nan 0.000 0.547 312 F N 3.928 123.773 119.950 -0.175 0.000 2.439 312 F HA 0.364 5.169 4.527 0.463 0.000 0.356 312 F C -0.515 175.198 175.800 -0.146 0.000 1.161 312 F CA -2.012 55.930 58.000 -0.096 0.000 1.151 312 F CB -0.578 38.254 39.000 -0.280 0.000 1.222 312 F HN 0.468 nan 8.300 nan 0.000 0.558 313 F N 6.227 126.094 119.950 -0.138 0.000 2.626 313 F HA 0.214 5.019 4.527 0.463 0.000 0.353 313 F C 0.139 175.745 175.800 -0.323 0.000 1.230 313 F CA -0.066 57.834 58.000 -0.166 0.000 1.298 313 F CB -0.410 38.546 39.000 -0.073 0.000 1.670 313 F HN 0.522 nan 8.300 nan 0.000 0.633 314 H N 0.056 118.865 119.070 -0.436 0.000 3.038 314 H HA 0.676 5.510 4.556 0.463 0.000 0.362 314 H C -0.526 174.741 175.328 -0.101 0.000 1.167 314 H CA -0.779 54.991 56.048 -0.464 0.000 1.197 314 H CB 2.076 31.163 29.762 -1.125 0.000 1.840 314 H HN 0.426 nan 8.280 nan 0.000 0.540 315 G N 3.433 112.217 108.800 -0.028 0.000 1.875 315 G HA2 0.075 4.313 3.960 0.463 0.000 0.218 315 G HA3 0.075 4.313 3.960 0.463 0.000 0.218 315 G C -1.552 173.306 174.900 -0.070 0.000 1.648 315 G CA -0.929 44.260 45.100 0.148 0.000 0.941 315 G HN 0.636 nan 8.290 nan 0.000 0.689 316 H N 1.587 120.742 119.070 0.142 0.000 2.745 316 H HA 0.199 5.033 4.556 0.463 0.000 0.373 316 H C 1.741 177.094 175.328 0.042 0.000 1.226 316 H CA 0.777 56.871 56.048 0.077 0.000 1.435 316 H CB 1.383 31.220 29.762 0.125 0.000 1.461 316 H HN 0.515 nan 8.280 nan 0.000 0.616 317 S N 0.809 116.568 115.700 0.099 0.000 2.453 317 S HA -0.121 4.627 4.470 0.463 0.000 0.231 317 S C 1.217 175.695 174.600 -0.204 0.000 1.005 317 S CA 0.709 58.854 58.200 -0.092 0.000 0.949 317 S CB -0.106 62.957 63.200 -0.230 0.000 0.774 317 S HN 0.550 nan 8.310 nan 0.000 0.510 318 Y N 2.325 122.632 120.300 0.011 0.000 2.468 318 Y HA 0.277 5.105 4.550 0.463 0.000 0.268 318 Y C 0.864 176.842 175.900 0.130 0.000 1.177 318 Y CA -0.631 57.410 58.100 -0.099 0.000 1.265 318 Y CB -0.710 37.614 38.460 -0.227 0.000 1.103 318 Y HN 0.045 nan 8.280 nan 0.000 0.522 319 T N 1.036 115.742 114.554 0.252 0.000 2.765 319 T HA 0.138 4.766 4.350 0.463 0.000 0.275 319 T C 1.283 176.037 174.700 0.090 0.000 1.007 319 T CA 1.556 63.765 62.100 0.181 0.000 1.175 319 T CB -0.233 68.710 68.868 0.125 0.000 0.993 319 T HN 0.770 nan 8.240 nan 0.000 0.510 320 G N 3.640 112.366 108.800 -0.124 0.000 2.153 320 G HA2 -0.329 3.909 3.960 0.463 0.000 0.252 320 G HA3 -0.329 3.909 3.960 0.463 0.000 0.252 320 G C 0.189 174.973 174.900 -0.194 0.000 0.994 320 G CA 0.133 44.978 45.100 -0.425 0.000 0.698 320 G HN 0.979 nan 8.290 nan 0.000 0.521 321 N N 0.071 118.803 118.700 0.054 0.000 2.132 321 N HA 0.092 5.110 4.740 0.463 0.000 0.280 321 N C 1.647 177.170 175.510 0.021 0.000 1.318 321 N CA 1.073 54.260 53.050 0.228 0.000 0.822 321 N CB 0.328 38.937 38.487 0.202 0.000 1.058 321 N HN 0.545 nan 8.380 nan 0.000 0.489 322 Q N 2.371 122.187 119.800 0.027 0.000 2.061 322 Q HA -0.117 4.501 4.340 0.463 0.000 0.204 322 Q C 1.465 177.458 176.000 -0.011 0.000 0.984 322 Q CA 1.291 57.079 55.803 -0.026 0.000 0.846 322 Q CB -0.146 28.578 28.738 -0.022 0.000 0.902 322 Q HN 0.620 nan 8.270 nan 0.000 0.421 323 L N -0.150 121.087 121.223 0.024 0.000 1.990 323 L HA -0.152 4.466 4.340 0.463 0.000 0.213 323 L C 2.237 179.108 176.870 0.002 0.000 1.072 323 L CA 2.377 57.227 54.840 0.017 0.000 0.755 323 L CB -1.510 40.566 42.059 0.028 0.000 0.889 323 L HN 0.371 nan 8.230 nan 0.000 0.432 324 G N -1.931 106.864 108.800 -0.008 0.000 2.418 324 G HA2 -0.251 3.987 3.960 0.463 0.000 0.217 324 G HA3 -0.251 3.987 3.960 0.463 0.000 0.217 324 G C 1.721 176.591 174.900 -0.050 0.000 1.158 324 G CA 1.004 46.091 45.100 -0.023 0.000 0.771 324 G HN 0.481 nan 8.290 nan 0.000 0.545 325 C N 0.885 120.134 119.300 -0.085 0.000 2.429 325 C HA 0.175 4.913 4.460 0.463 0.000 0.277 325 C C 3.537 178.493 174.990 -0.058 0.000 1.262 325 C CA 0.795 59.751 59.018 -0.104 0.000 1.733 325 C CB -0.940 26.689 27.740 -0.184 0.000 2.010 325 C HN 0.573 nan 8.230 nan 0.000 0.483 326 A N -0.347 122.446 122.820 -0.045 0.000 1.902 326 A HA -0.141 4.457 4.320 0.463 0.000 0.217 326 A C 2.367 179.926 177.584 -0.043 0.000 1.181 326 A CA 2.026 54.043 52.037 -0.034 0.000 0.623 326 A CB -0.913 18.073 19.000 -0.023 0.000 0.818 326 A HN 0.378 nan 8.150 nan 0.000 0.443 327 V N -0.397 119.488 119.914 -0.049 0.000 2.548 327 V HA -0.080 4.318 4.120 0.463 0.000 0.249 327 V C 2.776 178.814 176.094 -0.094 0.000 1.055 327 V CA 1.969 64.216 62.300 -0.088 0.000 1.065 327 V CB -0.591 31.180 31.823 -0.086 0.000 0.681 327 V HN 0.597 nan 8.190 nan 0.000 0.462 328 A N -0.389 122.387 122.820 -0.073 0.000 1.902 328 A HA -0.152 4.445 4.320 0.463 0.000 0.217 328 A C 2.161 179.712 177.584 -0.055 0.000 1.181 328 A CA 2.003 53.989 52.037 -0.085 0.000 0.623 328 A CB -0.605 18.348 19.000 -0.078 0.000 0.818 328 A HN 0.536 nan 8.150 nan 0.000 0.443 329 L N -0.873 120.332 121.223 -0.029 0.000 2.013 329 L HA -0.242 4.376 4.340 0.463 0.000 0.212 329 L C 2.730 179.595 176.870 -0.007 0.000 1.073 329 L CA 1.976 56.813 54.840 -0.006 0.000 0.753 329 L CB -0.348 41.708 42.059 -0.004 0.000 0.890 329 L HN 0.463 nan 8.230 nan 0.000 0.432 330 E N 0.213 120.396 120.200 -0.029 0.000 2.106 330 E HA -0.242 4.386 4.350 0.463 0.000 0.192 330 E C 1.823 178.411 176.600 -0.020 0.000 0.984 330 E CA 1.391 57.767 56.400 -0.039 0.000 0.806 330 E CB -0.286 29.369 29.700 -0.075 0.000 0.750 330 E HN 0.396 nan 8.360 nan 0.000 0.458 331 N N -0.173 118.525 118.700 -0.004 0.000 2.104 331 N HA -0.189 4.829 4.740 0.463 0.000 0.190 331 N C 1.811 177.483 175.510 0.271 0.000 1.024 331 N CA 1.365 54.496 53.050 0.135 0.000 0.853 331 N CB -0.117 38.409 38.487 0.065 0.000 1.008 331 N HN 0.251 nan 8.380 nan 0.000 0.424 332 L N 0.483 121.765 121.223 0.098 0.000 2.179 332 L HA 0.005 4.623 4.340 0.463 0.000 0.208 332 L C 2.744 179.707 176.870 0.155 0.000 1.096 332 L CA 0.734 55.623 54.840 0.083 0.000 0.779 332 L CB -0.447 41.616 42.059 0.006 0.000 0.922 332 L HN 0.211 nan 8.230 nan 0.000 0.443 333 A N 0.488 123.366 122.820 0.097 0.000 1.908 333 A HA -0.190 4.408 4.320 0.463 0.000 0.218 333 A C 2.251 179.887 177.584 0.086 0.000 1.181 333 A CA 1.441 53.520 52.037 0.070 0.000 0.627 333 A CB -0.686 18.329 19.000 0.025 0.000 0.818 333 A HN 0.344 nan 8.150 nan 0.000 0.445 334 L N -2.119 119.155 121.223 0.085 0.000 2.042 334 L HA -0.194 4.424 4.340 0.463 0.000 0.210 334 L C 2.476 179.434 176.870 0.147 0.000 1.076 334 L CA 1.469 56.328 54.840 0.032 0.000 0.749 334 L CB -0.609 41.325 42.059 -0.210 0.000 0.893 334 L HN 0.417 nan 8.230 nan 0.000 0.432 335 F N 0.229 120.234 119.950 0.092 0.000 2.236 335 F HA -0.282 4.522 4.527 0.461 0.000 0.302 335 F C 2.584 178.403 175.800 0.032 0.000 1.073 335 F CA 1.554 59.601 58.000 0.079 0.000 1.336 335 F CB -0.000 39.040 39.000 0.067 0.000 1.040 335 F HN 0.134 nan 8.300 nan 0.000 0.507 336 E N -0.109 120.211 120.200 0.200 0.000 2.075 336 E HA -0.119 4.509 4.350 0.463 0.000 0.190 336 E C 2.189 178.823 176.600 0.058 0.000 0.969 336 E CA 1.267 57.732 56.400 0.109 0.000 0.815 336 E CB -0.125 29.628 29.700 0.088 0.000 0.776 336 E HN 0.183 nan 8.360 nan 0.000 0.457 337 S N -0.783 114.942 115.700 0.043 0.000 2.527 337 S HA 0.029 4.777 4.470 0.463 0.000 0.222 337 S C 1.484 176.085 174.600 0.002 0.000 0.985 337 S CA 0.632 58.841 58.200 0.015 0.000 0.921 337 S CB 0.125 63.327 63.200 0.003 0.000 0.772 337 S HN 0.169 nan 8.310 nan 0.000 0.529 338 E N 1.024 121.223 120.200 -0.001 0.000 2.583 338 E HA 0.259 4.887 4.350 0.463 0.000 0.213 338 E C -0.641 175.940 176.600 -0.032 0.000 0.989 338 E CA -0.241 56.147 56.400 -0.020 0.000 0.991 338 E CB -0.178 29.501 29.700 -0.034 0.000 1.040 338 E HN 0.595 nan 8.360 nan 0.000 0.481 339 N N 0.937 119.628 118.700 -0.015 0.000 2.702 339 N HA -0.243 4.775 4.740 0.463 0.000 0.261 339 N C 0.585 176.052 175.510 -0.072 0.000 0.965 339 N CA 0.401 53.439 53.050 -0.020 0.000 0.795 339 N CB -0.565 37.914 38.487 -0.012 0.000 0.909 339 N HN 0.272 nan 8.380 nan 0.000 0.546 340 I N -0.678 119.802 120.570 -0.150 0.000 2.151 340 I HA -0.263 4.185 4.170 0.463 0.000 0.243 340 I C 2.146 178.112 176.117 -0.251 0.000 1.080 340 I CA 1.376 62.492 61.300 -0.307 0.000 1.339 340 I CB -0.694 36.834 38.000 -0.787 0.000 1.039 340 I HN 0.301 nan 8.210 nan 0.000 0.409 341 V N 0.499 120.329 119.914 -0.140 0.000 2.343 341 V HA -0.214 4.184 4.120 0.463 0.000 0.247 341 V C 2.581 178.608 176.094 -0.112 0.000 1.051 341 V CA 1.594 63.834 62.300 -0.099 0.000 1.036 341 V CB -0.539 31.278 31.823 -0.011 0.000 0.654 341 V HN 0.352 nan 8.190 nan 0.000 0.451 342 E N -0.120 120.035 120.200 -0.076 0.000 2.106 342 E HA -0.201 4.427 4.350 0.463 0.000 0.192 342 E C 2.340 178.900 176.600 -0.066 0.000 0.984 342 E CA 1.147 57.511 56.400 -0.059 0.000 0.806 342 E CB -0.195 29.486 29.700 -0.033 0.000 0.750 342 E HN 0.669 nan 8.360 nan 0.000 0.458 343 Q N 0.030 119.780 119.800 -0.083 0.000 2.124 343 Q HA -0.102 4.516 4.340 0.463 0.000 0.202 343 Q C 2.327 178.252 176.000 -0.125 0.000 0.977 343 Q CA 1.176 56.936 55.803 -0.072 0.000 0.850 343 Q CB 0.033 28.731 28.738 -0.066 0.000 0.901 343 Q HN 0.127 nan 8.270 nan 0.000 0.429 344 V N 0.958 120.703 119.914 -0.281 0.000 2.307 344 V HA -0.267 4.131 4.120 0.463 0.000 0.245 344 V C 2.325 178.226 176.094 -0.321 0.000 1.045 344 V CA 1.789 63.728 62.300 -0.601 0.000 1.024 344 V CB -0.987 30.357 31.823 -0.797 0.000 0.651 344 V HN 0.380 nan 8.190 nan 0.000 0.449 345 A N -0.624 122.095 122.820 -0.168 0.000 1.917 345 A HA -0.247 4.351 4.320 0.463 0.000 0.219 345 A C 2.244 179.838 177.584 0.016 0.000 1.182 345 A CA 1.921 53.928 52.037 -0.049 0.000 0.633 345 A CB -0.444 18.535 19.000 -0.036 0.000 0.819 345 A HN 0.517 nan 8.150 nan 0.000 0.448 346 E N 0.058 120.268 120.200 0.017 0.000 2.015 346 E HA -0.144 4.484 4.350 0.463 0.000 0.191 346 E C 1.998 178.667 176.600 0.114 0.000 0.991 346 E CA 1.334 57.769 56.400 0.057 0.000 0.802 346 E CB -0.360 29.366 29.700 0.043 0.000 0.759 346 E HN 0.657 nan 8.360 nan 0.000 0.447 347 K N 0.488 120.979 120.400 0.151 0.000 2.281 347 K HA -0.040 4.558 4.320 0.463 0.000 0.203 347 K C 2.099 178.893 176.600 0.322 0.000 1.046 347 K CA 0.955 57.395 56.287 0.255 0.000 0.938 347 K CB -0.047 32.689 32.500 0.394 0.000 0.737 347 K HN -0.080 nan 8.250 nan 0.000 0.458 348 S N 0.871 116.770 115.700 0.333 0.000 2.515 348 S HA -0.044 4.704 4.470 0.463 0.000 0.231 348 S C 1.393 176.110 174.600 0.194 0.000 0.987 348 S CA 0.922 59.311 58.200 0.315 0.000 0.936 348 S CB 0.064 63.410 63.200 0.243 0.000 0.766 348 S HN 0.289 nan 8.310 nan 0.000 0.528 349 K N 1.555 122.058 120.400 0.171 0.000 1.991 349 K HA -0.024 4.574 4.320 0.463 0.000 0.207 349 K C 2.170 178.942 176.600 0.286 0.000 1.045 349 K CA 1.152 57.538 56.287 0.165 0.000 0.937 349 K CB -0.152 32.443 32.500 0.160 0.000 0.720 349 K HN 0.053 nan 8.250 nan 0.000 0.438 350 K N 1.800 122.379 120.400 0.298 0.000 2.097 350 K HA -0.068 4.530 4.320 0.463 0.000 0.206 350 K C 1.907 178.681 176.600 0.290 0.000 1.049 350 K CA 0.957 57.454 56.287 0.351 0.000 0.933 350 K CB -0.332 32.293 32.500 0.209 0.000 0.717 350 K HN 0.085 nan 8.250 nan 0.000 0.442 351 L N 0.873 122.219 121.223 0.204 0.000 2.042 351 L HA -0.233 4.385 4.340 0.463 0.000 0.210 351 L C 2.564 179.503 176.870 0.115 0.000 1.076 351 L CA 2.185 57.109 54.840 0.140 0.000 0.749 351 L CB -0.749 41.379 42.059 0.115 0.000 0.893 351 L HN 0.598 nan 8.230 nan 0.000 0.432 352 H N -0.365 118.697 119.070 -0.012 0.000 2.390 352 H HA -0.265 4.565 4.556 0.456 0.000 0.298 352 H C 2.037 177.240 175.328 -0.209 0.000 1.106 352 H CA 2.222 58.178 56.048 -0.153 0.000 1.297 352 H CB -0.230 29.358 29.762 -0.289 0.000 1.375 352 H HN 0.345 nan 8.280 nan 0.000 0.509 353 F N 0.727 120.675 119.950 -0.004 0.000 2.206 353 F HA -0.056 4.754 4.527 0.473 0.000 0.298 353 F C 2.847 178.598 175.800 -0.082 0.000 1.090 353 F CA 0.515 58.472 58.000 -0.071 0.000 1.323 353 F CB -0.562 38.463 39.000 0.042 0.000 1.028 353 F HN 0.057 nan 8.300 nan 0.000 0.492 354 L N -0.340 120.948 121.223 0.108 0.000 2.013 354 L HA -0.260 4.358 4.340 0.463 0.000 0.212 354 L C 2.271 179.114 176.870 -0.046 0.000 1.073 354 L CA 1.406 56.257 54.840 0.018 0.000 0.753 354 L CB -0.887 41.172 42.059 -0.000 0.000 0.890 354 L HN 0.189 nan 8.230 nan 0.000 0.432 355 L N -1.259 119.917 121.223 -0.078 0.000 2.240 355 L HA -0.142 4.476 4.340 0.463 0.000 0.211 355 L C 2.521 179.325 176.870 -0.110 0.000 1.106 355 L CA 0.414 55.189 54.840 -0.108 0.000 0.793 355 L CB -0.342 41.663 42.059 -0.090 0.000 0.927 355 L HN 0.221 nan 8.230 nan 0.000 0.446 356 Q N -0.029 119.681 119.800 -0.150 0.000 2.172 356 Q HA -0.186 4.432 4.340 0.463 0.000 0.200 356 Q C 1.695 177.707 176.000 0.020 0.000 0.964 356 Q CA 1.427 57.186 55.803 -0.074 0.000 0.855 356 Q CB -0.182 28.438 28.738 -0.197 0.000 0.918 356 Q HN 0.449 nan 8.270 nan 0.000 0.444 357 D N -0.468 119.934 120.400 0.003 0.000 2.097 357 D HA -0.155 4.763 4.640 0.463 0.000 0.195 357 D C 1.753 178.056 176.300 0.004 0.000 0.989 357 D CA 0.805 54.810 54.000 0.008 0.000 0.827 357 D CB -0.143 40.656 40.800 -0.002 0.000 0.966 357 D HN 0.231 nan 8.370 nan 0.000 0.456 358 L N 0.091 121.300 121.223 -0.023 0.000 2.064 358 L HA -0.273 4.345 4.340 0.463 0.000 0.216 358 L C 2.435 179.317 176.870 0.021 0.000 1.077 358 L CA 1.610 56.428 54.840 -0.036 0.000 0.766 358 L CB -0.600 41.404 42.059 -0.092 0.000 0.890 358 L HN 0.381 nan 8.230 nan 0.000 0.435 359 H N -0.247 118.788 119.070 -0.057 0.000 2.489 359 H HA -0.123 4.708 4.556 0.458 0.000 0.295 359 H C 2.010 177.322 175.328 -0.027 0.000 1.082 359 H CA 1.123 57.145 56.048 -0.044 0.000 1.295 359 H CB 0.102 29.832 29.762 -0.054 0.000 1.380 359 H HN 0.420 nan 8.280 nan 0.000 0.548 360 A N 0.640 123.524 122.820 0.107 0.000 2.125 360 A HA -0.010 4.588 4.320 0.463 0.000 0.219 360 A C 1.359 178.966 177.584 0.039 0.000 1.156 360 A CA 0.071 52.132 52.037 0.039 0.000 0.671 360 A CB -0.520 18.485 19.000 0.007 0.000 0.794 360 A HN 0.274 nan 8.150 nan 0.000 0.459 361 L N -0.373 120.885 121.223 0.059 0.000 2.456 361 L HA 0.109 4.727 4.340 0.463 0.000 0.272 361 L C -1.382 175.527 176.870 0.065 0.000 1.189 361 L CA -1.540 53.341 54.840 0.070 0.000 0.846 361 L CB 0.420 42.535 42.059 0.093 0.000 1.111 361 L HN 0.055 nan 8.230 nan 0.000 0.475 362 P HA -0.161 nan 4.420 nan 0.000 0.219 362 P C 0.798 177.964 177.300 -0.224 0.000 1.146 362 P CA 1.469 64.499 63.100 -0.117 0.000 0.808 362 P CB 0.120 31.719 31.700 -0.168 0.000 0.779 363 H N -2.540 116.594 119.070 0.106 0.000 2.672 363 H HA 0.249 5.081 4.556 0.460 0.000 0.277 363 H C -0.106 175.290 175.328 0.114 0.000 1.074 363 H CA -0.076 56.051 56.048 0.132 0.000 1.173 363 H CB 0.658 30.543 29.762 0.205 0.000 1.558 363 H HN -0.067 nan 8.280 nan 0.000 0.539 364 V N 1.783 121.790 119.914 0.154 0.000 2.339 364 V HA 0.156 4.554 4.120 0.463 0.000 0.261 364 V C 1.445 177.572 176.094 0.055 0.000 1.058 364 V CA 0.147 62.483 62.300 0.059 0.000 0.897 364 V CB 1.060 32.884 31.823 0.002 0.000 1.052 364 V HN 0.442 nan 8.190 nan 0.000 0.480 365 G N 3.407 112.218 108.800 0.019 0.000 2.453 365 G HA2 0.035 4.273 3.960 0.463 0.000 0.215 365 G HA3 0.035 4.273 3.960 0.463 0.000 0.215 365 G C 0.157 174.974 174.900 -0.138 0.000 1.147 365 G CA 0.332 45.485 45.100 0.088 0.000 0.802 365 G HN 0.625 nan 8.290 nan 0.000 0.535 366 D N -1.190 118.911 120.400 -0.499 0.000 2.803 366 D HA 0.402 5.320 4.640 0.463 0.000 0.218 366 D C -1.481 174.484 176.300 -0.558 0.000 1.245 366 D CA -0.620 52.990 54.000 -0.650 0.000 0.821 366 D CB 1.751 41.864 40.800 -1.146 0.000 1.626 366 D HN -0.213 nan 8.370 nan 0.000 0.487 367 I N 2.700 122.983 120.570 -0.479 0.000 2.389 367 I HA 0.429 4.877 4.170 0.463 0.000 0.288 367 I C -0.020 176.015 176.117 -0.137 0.000 0.999 367 I CA -0.490 60.633 61.300 -0.295 0.000 1.129 367 I CB 1.419 39.254 38.000 -0.275 0.000 1.288 367 I HN 0.319 nan 8.210 nan 0.000 0.444 368 R N 4.777 125.220 120.500 -0.095 0.000 2.562 368 R HA 0.646 5.264 4.340 0.463 0.000 0.298 368 R C -0.728 175.560 176.300 -0.021 0.000 0.961 368 R CA -0.718 55.356 56.100 -0.043 0.000 0.881 368 R CB 2.791 33.065 30.300 -0.043 0.000 1.159 368 R HN 0.603 nan 8.270 nan 0.000 0.450 369 Q N 2.973 122.772 119.800 -0.002 0.000 2.320 369 Q HA 0.416 5.034 4.340 0.463 0.000 0.272 369 Q C -2.061 173.935 176.000 -0.005 0.000 1.023 369 Q CA -0.854 54.956 55.803 0.013 0.000 0.855 369 Q CB 1.983 30.756 28.738 0.057 0.000 1.367 369 Q HN 0.399 nan 8.270 nan 0.000 0.406 370 L N 4.226 125.441 121.223 -0.012 0.000 2.518 370 L HA 0.666 5.284 4.340 0.463 0.000 0.262 370 L C 0.177 177.062 176.870 0.024 0.000 0.982 370 L CA 1.233 56.051 54.840 -0.035 0.000 0.873 370 L CB 1.235 43.230 42.059 -0.108 0.000 1.198 370 L HN 0.903 nan 8.230 nan 0.000 0.427 371 G N 3.903 112.747 108.800 0.073 0.000 2.561 371 G HA2 -0.348 3.890 3.960 0.463 0.000 0.289 371 G HA3 -0.348 3.890 3.960 0.463 0.000 0.289 371 G C 0.279 175.376 174.900 0.328 0.000 1.169 371 G CA 0.513 45.688 45.100 0.125 0.000 0.980 371 G HN 0.402 nan 8.290 nan 0.000 0.550 372 F N 1.245 121.154 119.950 -0.068 0.000 2.713 372 F HA 0.572 5.375 4.527 0.459 0.000 0.294 372 F C 1.297 176.977 175.800 -0.200 0.000 1.152 372 F CA -0.051 57.860 58.000 -0.147 0.000 1.385 372 F CB 0.068 38.971 39.000 -0.161 0.000 0.981 372 F HN 0.228 nan 8.300 nan 0.000 0.514 373 M N 0.815 120.427 119.600 0.021 0.000 2.060 373 M HA 0.374 5.132 4.480 0.463 0.000 0.342 373 M C -1.344 174.903 176.300 -0.089 0.000 1.031 373 M CA 0.181 55.421 55.300 -0.100 0.000 0.981 373 M CB 0.086 32.623 32.600 -0.107 0.000 1.376 373 M HN 0.036 nan 8.290 nan 0.000 0.397 374 C N 1.972 121.216 119.300 -0.094 0.000 2.779 374 C HA 1.013 5.751 4.460 0.463 0.000 0.314 374 C C 0.354 175.344 174.990 -0.001 0.000 1.231 374 C CA -0.859 58.157 59.018 -0.003 0.000 1.652 374 C CB 1.605 29.423 27.740 0.131 0.000 2.198 374 C HN 0.934 nan 8.230 nan 0.000 0.483 375 G N 0.009 108.806 108.800 -0.006 0.000 2.753 375 G HA2 0.703 4.941 3.960 0.463 0.000 0.297 375 G HA3 0.703 4.941 3.960 0.463 0.000 0.297 375 G C -1.378 173.487 174.900 -0.058 0.000 1.430 375 G CA -0.214 44.871 45.100 -0.025 0.000 1.040 375 G HN 1.239 nan 8.290 nan 0.000 0.530 376 A N 1.852 124.635 122.820 -0.060 0.000 2.431 376 A HA 0.697 5.294 4.320 0.463 0.000 0.318 376 A C -0.079 177.449 177.584 -0.094 0.000 1.330 376 A CA -0.569 51.399 52.037 -0.114 0.000 0.804 376 A CB 0.751 19.687 19.000 -0.106 0.000 1.135 376 A HN 0.677 nan 8.150 nan 0.000 0.483 377 E N 3.118 123.234 120.200 -0.140 0.000 2.257 377 E HA 0.382 5.010 4.350 0.463 0.000 0.278 377 E C -0.867 175.712 176.600 -0.034 0.000 1.049 377 E CA -0.225 56.124 56.400 -0.085 0.000 0.876 377 E CB 0.437 30.055 29.700 -0.137 0.000 1.035 377 E HN 0.660 nan 8.360 nan 0.000 0.419 378 L N 5.169 126.428 121.223 0.060 0.000 2.312 378 L HA 0.442 5.059 4.340 0.463 0.000 0.281 378 L C -0.281 176.737 176.870 0.247 0.000 1.070 378 L CA -0.980 53.952 54.840 0.153 0.000 0.805 378 L CB 1.107 43.256 42.059 0.151 0.000 1.174 378 L HN 0.377 nan 8.230 nan 0.000 0.434 379 V N 0.359 120.437 119.914 0.273 0.000 2.823 379 V HA 0.479 4.877 4.120 0.463 0.000 0.312 379 V C 0.593 176.717 176.094 0.051 0.000 1.072 379 V CA -1.038 61.368 62.300 0.176 0.000 0.937 379 V CB 1.762 33.676 31.823 0.152 0.000 1.013 379 V HN 0.834 nan 8.190 nan 0.000 0.430 380 R N 1.376 121.614 120.500 -0.438 0.000 2.235 380 R HA 0.194 4.812 4.340 0.463 0.000 0.213 380 R C 0.770 176.995 176.300 -0.125 0.000 1.059 380 R CA 1.328 56.983 56.100 -0.742 0.000 0.997 380 R CB -0.032 29.605 30.300 -1.104 0.000 0.884 380 R HN 0.894 nan 8.270 nan 0.000 0.462 381 S N 0.091 115.739 115.700 -0.086 0.000 2.677 381 S HA 0.220 4.968 4.470 0.463 0.000 0.283 381 S C -0.115 174.473 174.600 -0.020 0.000 1.159 381 S CA -1.041 57.121 58.200 -0.063 0.000 1.001 381 S CB 1.480 64.643 63.200 -0.062 0.000 1.032 381 S HN 0.430 nan 8.310 nan 0.000 0.487 382 K N 3.662 124.047 120.400 -0.026 0.000 2.404 382 K HA 0.130 4.728 4.320 0.463 0.000 0.194 382 K C 0.970 177.582 176.600 0.021 0.000 1.023 382 K CA 0.879 57.187 56.287 0.036 0.000 1.094 382 K CB -0.013 32.519 32.500 0.053 0.000 0.841 382 K HN 0.790 nan 8.250 nan 0.000 0.523 383 E N 0.708 120.899 120.200 -0.015 0.000 2.216 383 E HA -0.032 4.596 4.350 0.463 0.000 0.192 383 E C 0.872 177.450 176.600 -0.036 0.000 0.973 383 E CA 0.903 57.289 56.400 -0.023 0.000 0.851 383 E CB 0.016 29.698 29.700 -0.029 0.000 0.804 383 E HN 0.203 nan 8.360 nan 0.000 0.477 384 T N 0.753 115.283 114.554 -0.039 0.000 3.065 384 T HA 0.051 4.679 4.350 0.463 0.000 0.252 384 T C 0.648 175.308 174.700 -0.067 0.000 1.099 384 T CA 0.299 62.367 62.100 -0.053 0.000 1.063 384 T CB -0.082 68.758 68.868 -0.047 0.000 0.948 384 T HN 0.344 nan 8.240 nan 0.000 0.506 385 K N 1.389 121.765 120.400 -0.040 0.000 2.971 385 K HA -0.285 4.313 4.320 0.463 0.000 0.265 385 K C -0.219 176.378 176.600 -0.005 0.000 1.052 385 K CA 0.931 57.212 56.287 -0.008 0.000 0.780 385 K CB -2.185 30.240 32.500 -0.125 0.000 1.214 385 K HN 0.639 nan 8.250 nan 0.000 0.478 386 E N 2.152 122.336 120.200 -0.028 0.000 2.392 386 E HA 0.112 4.740 4.350 0.463 0.000 0.264 386 E C -1.942 174.643 176.600 -0.026 0.000 1.024 386 E CA -1.625 54.757 56.400 -0.031 0.000 0.903 386 E CB 0.789 30.460 29.700 -0.048 0.000 0.963 386 E HN 0.170 nan 8.360 nan 0.000 0.432 387 P HA 0.053 nan 4.420 nan 0.000 0.281 387 P C -1.013 176.289 177.300 0.003 0.000 1.249 387 P CA -0.216 62.912 63.100 0.048 0.000 0.810 387 P CB 0.427 32.185 31.700 0.096 0.000 1.008 388 Y N 1.354 121.689 120.300 0.059 0.000 2.702 388 Y HA 0.028 4.852 4.550 0.458 0.000 0.336 388 Y C -1.150 174.771 175.900 0.035 0.000 1.235 388 Y CA -0.682 57.441 58.100 0.038 0.000 1.492 388 Y CB -1.132 37.340 38.460 0.020 0.000 1.308 388 Y HN 0.338 nan 8.280 nan 0.000 0.589 389 P HA -0.075 nan 4.420 nan 0.000 0.266 389 P C -0.106 177.268 177.300 0.123 0.000 1.193 389 P CA 0.535 63.706 63.100 0.118 0.000 0.770 389 P CB 0.790 32.546 31.700 0.093 0.000 0.836 390 A N 3.347 126.220 122.820 0.088 0.000 1.933 390 A HA -0.206 4.392 4.320 0.463 0.000 0.218 390 A C 1.698 179.316 177.584 0.057 0.000 1.175 390 A CA 1.947 54.028 52.037 0.073 0.000 0.628 390 A CB -1.283 17.751 19.000 0.058 0.000 0.814 390 A HN 0.655 nan 8.150 nan 0.000 0.444 391 D N 0.504 120.935 120.400 0.051 0.000 2.389 391 D HA -0.212 4.706 4.640 0.463 0.000 0.221 391 D C 1.474 177.794 176.300 0.034 0.000 0.974 391 D CA 1.241 55.263 54.000 0.037 0.000 0.923 391 D CB -0.454 40.366 40.800 0.033 0.000 0.892 391 D HN 0.688 nan 8.370 nan 0.000 0.518 392 R N 0.289 120.813 120.500 0.041 0.000 2.427 392 R HA 0.185 4.803 4.340 0.463 0.000 0.262 392 R C -0.030 176.261 176.300 -0.015 0.000 0.943 392 R CA -0.502 55.608 56.100 0.016 0.000 1.081 392 R CB -0.123 30.191 30.300 0.023 0.000 1.166 392 R HN -0.167 nan 8.270 nan 0.000 0.534 393 R N 0.931 121.440 120.500 0.014 0.000 3.416 393 R HA -0.138 4.480 4.340 0.463 0.000 0.263 393 R C 0.688 176.997 176.300 0.015 0.000 1.053 393 R CA 0.680 56.809 56.100 0.049 0.000 0.705 393 R CB -1.744 28.616 30.300 0.100 0.000 1.124 393 R HN 0.330 nan 8.270 nan 0.000 0.444 394 I N -0.714 119.804 120.570 -0.086 0.000 2.179 394 I HA -0.156 4.292 4.170 0.463 0.000 0.242 394 I C 2.686 178.747 176.117 -0.093 0.000 1.088 394 I CA 2.140 63.320 61.300 -0.200 0.000 1.357 394 I CB -1.348 36.380 38.000 -0.453 0.000 1.051 394 I HN 0.435 nan 8.210 nan 0.000 0.409 395 G N -0.059 108.733 108.800 -0.013 0.000 2.446 395 G HA2 -0.343 3.895 3.960 0.463 0.000 0.217 395 G HA3 -0.343 3.895 3.960 0.463 0.000 0.217 395 G C 1.774 176.710 174.900 0.060 0.000 1.168 395 G CA 0.817 45.935 45.100 0.030 0.000 0.771 395 G HN 0.340 nan 8.290 nan 0.000 0.551 396 Y N 1.569 121.857 120.300 -0.020 0.000 2.128 396 Y HA -0.096 4.730 4.550 0.461 0.000 0.284 396 Y C 2.836 178.718 175.900 -0.031 0.000 1.154 396 Y CA 2.079 60.172 58.100 -0.011 0.000 1.149 396 Y CB -0.189 38.272 38.460 0.001 0.000 0.976 396 Y HN 0.153 nan 8.280 nan 0.000 0.505 397 K N -0.803 119.530 120.400 -0.110 0.000 2.057 397 K HA -0.141 4.457 4.320 0.463 0.000 0.207 397 K C 2.008 178.495 176.600 -0.189 0.000 1.049 397 K CA 1.597 57.772 56.287 -0.187 0.000 0.931 397 K CB -0.440 31.995 32.500 -0.108 0.000 0.714 397 K HN 0.180 nan 8.250 nan 0.000 0.440 398 V N 1.768 121.596 119.914 -0.142 0.000 2.287 398 V HA -0.304 4.094 4.120 0.463 0.000 0.248 398 V C 2.506 178.520 176.094 -0.133 0.000 1.053 398 V CA 2.302 64.530 62.300 -0.120 0.000 1.027 398 V CB -0.750 31.021 31.823 -0.088 0.000 0.646 398 V HN 0.471 nan 8.190 nan 0.000 0.447 399 S N -0.162 115.446 115.700 -0.152 0.000 2.382 399 S HA -0.172 4.576 4.470 0.463 0.000 0.228 399 S C 1.923 176.398 174.600 -0.208 0.000 1.027 399 S CA 1.362 59.464 58.200 -0.163 0.000 0.991 399 S CB -0.492 62.627 63.200 -0.135 0.000 0.823 399 S HN 0.329 nan 8.310 nan 0.000 0.469 400 L N 1.635 122.675 121.223 -0.304 0.000 2.109 400 L HA 0.206 4.824 4.340 0.463 0.000 0.207 400 L C 2.608 179.391 176.870 -0.145 0.000 1.086 400 L CA 1.652 56.335 54.840 -0.261 0.000 0.760 400 L CB -1.160 40.680 42.059 -0.365 0.000 0.910 400 L HN 0.308 nan 8.230 nan 0.000 0.437 401 K N -0.345 119.974 120.400 -0.134 0.000 2.026 401 K HA -0.140 4.458 4.320 0.463 0.000 0.208 401 K C 2.061 178.627 176.600 -0.057 0.000 1.048 401 K CA 1.646 57.882 56.287 -0.086 0.000 0.929 401 K CB -0.244 32.203 32.500 -0.088 0.000 0.713 401 K HN 0.178 nan 8.250 nan 0.000 0.439 402 M N -0.264 119.297 119.600 -0.065 0.000 2.149 402 M HA -0.180 4.577 4.480 0.463 0.000 0.261 402 M C 2.336 178.645 176.300 0.015 0.000 1.064 402 M CA 1.708 56.985 55.300 -0.038 0.000 1.102 402 M CB -0.276 32.287 32.600 -0.062 0.000 1.369 402 M HN 0.120 nan 8.290 nan 0.000 0.408 403 R N 1.069 121.571 120.500 0.003 0.000 2.088 403 R HA -0.211 4.407 4.340 0.463 0.000 0.232 403 R C 2.133 178.527 176.300 0.156 0.000 1.136 403 R CA 2.347 58.506 56.100 0.098 0.000 0.926 403 R CB -0.326 29.981 30.300 0.012 0.000 0.837 403 R HN 0.577 nan 8.270 nan 0.000 0.429 404 E N -0.106 120.128 120.200 0.056 0.000 2.118 404 E HA -0.209 4.419 4.350 0.463 0.000 0.195 404 E C 1.468 178.068 176.600 0.001 0.000 0.992 404 E CA 0.983 57.399 56.400 0.027 0.000 0.804 404 E CB -0.261 29.436 29.700 -0.005 0.000 0.741 404 E HN 0.226 nan 8.360 nan 0.000 0.458 405 L N 0.528 121.755 121.223 0.005 0.000 2.622 405 L HA 0.162 4.779 4.340 0.463 0.000 0.233 405 L C 1.342 178.225 176.870 0.022 0.000 1.156 405 L CA 1.536 56.377 54.840 0.001 0.000 0.866 405 L CB -0.392 41.663 42.059 -0.007 0.000 0.980 405 L HN 0.513 nan 8.230 nan 0.000 0.448 406 G N -0.311 108.513 108.800 0.039 0.000 2.140 406 G HA2 -0.267 3.971 3.960 0.463 0.000 0.211 406 G HA3 -0.267 3.971 3.960 0.463 0.000 0.211 406 G C 0.156 175.202 174.900 0.243 0.000 1.013 406 G CA 0.341 45.456 45.100 0.026 0.000 0.705 406 G HN 0.293 nan 8.290 nan 0.000 0.508 407 M N 0.342 120.099 119.600 0.262 0.000 2.378 407 M HA 0.694 5.452 4.480 0.463 0.000 0.289 407 M C -1.101 175.259 176.300 0.100 0.000 1.136 407 M CA -0.900 54.541 55.300 0.236 0.000 0.917 407 M CB 1.549 34.221 32.600 0.120 0.000 1.669 407 M HN 0.064 nan 8.290 nan 0.000 0.461 408 L N 3.281 124.509 121.223 0.008 0.000 2.295 408 L HA 0.774 5.392 4.340 0.463 0.000 0.285 408 L C -0.118 176.365 176.870 -0.646 0.000 1.035 408 L CA -0.401 54.236 54.840 -0.339 0.000 0.806 408 L CB 1.746 43.561 42.059 -0.406 0.000 1.214 408 L HN 0.770 nan 8.230 nan 0.000 0.426 409 T N 2.161 116.279 114.554 -0.727 0.000 2.739 409 T HA 0.527 5.155 4.350 0.463 0.000 0.303 409 T C -1.298 173.207 174.700 -0.325 0.000 1.389 409 T CA -0.681 61.022 62.100 -0.661 0.000 1.001 409 T CB 1.774 70.599 68.868 -0.071 0.000 1.436 409 T HN 0.593 nan 8.240 nan 0.000 0.500 410 R N 1.745 122.325 120.500 0.134 0.000 2.599 410 R HA 0.583 5.201 4.340 0.463 0.000 0.295 410 R C -2.509 173.918 176.300 0.211 0.000 0.963 410 R CA -1.935 54.291 56.100 0.208 0.000 0.883 410 R CB 2.052 32.546 30.300 0.323 0.000 1.171 410 R HN 0.433 nan 8.270 nan 0.000 0.450 411 P HA 0.194 nan 4.420 nan 0.000 0.279 411 P C -0.902 176.483 177.300 0.141 0.000 1.252 411 P CA -0.439 62.740 63.100 0.132 0.000 0.811 411 P CB 0.973 32.736 31.700 0.106 0.000 1.035 412 L N 1.562 122.852 121.223 0.112 0.000 2.356 412 L HA 0.353 4.971 4.340 0.463 0.000 0.264 412 L C 1.443 178.343 176.870 0.051 0.000 1.029 412 L CA 0.420 55.310 54.840 0.084 0.000 0.897 412 L CB -0.410 41.696 42.059 0.079 0.000 1.256 412 L HN 0.876 nan 8.230 nan 0.000 0.444 413 G N 3.826 112.659 108.800 0.055 0.000 2.565 413 G HA2 -0.308 3.930 3.960 0.463 0.000 0.295 413 G HA3 -0.308 3.930 3.960 0.463 0.000 0.295 413 G C 0.372 175.314 174.900 0.070 0.000 1.165 413 G CA 0.301 45.434 45.100 0.054 0.000 0.977 413 G HN 0.480 nan 8.290 nan 0.000 0.546 414 D N 0.885 121.330 120.400 0.074 0.000 2.491 414 D HA 0.415 5.333 4.640 0.463 0.000 0.228 414 D C 0.258 176.597 176.300 0.064 0.000 1.183 414 D CA 0.186 54.232 54.000 0.077 0.000 0.827 414 D CB 0.651 41.521 40.800 0.118 0.000 0.989 414 D HN 0.307 nan 8.370 nan 0.000 0.494 415 V N 2.121 122.067 119.914 0.053 0.000 2.370 415 V HA 0.207 4.605 4.120 0.463 0.000 0.279 415 V C 0.186 176.305 176.094 0.042 0.000 1.029 415 V CA -0.786 61.534 62.300 0.033 0.000 0.870 415 V CB 1.968 33.803 31.823 0.021 0.000 0.984 415 V HN -0.010 nan 8.190 nan 0.000 0.451 416 I N 4.649 125.234 120.570 0.025 0.000 2.337 416 I HA 0.402 4.850 4.170 0.463 0.000 0.291 416 I C 0.791 176.948 176.117 0.065 0.000 1.046 416 I CA -0.238 61.084 61.300 0.037 0.000 1.324 416 I CB 0.711 38.711 38.000 -0.001 0.000 1.409 416 I HN 0.667 nan 8.210 nan 0.000 0.494 417 A N 7.102 129.994 122.820 0.120 0.000 2.354 417 A HA 0.538 5.136 4.320 0.463 0.000 0.269 417 A C -0.784 176.942 177.584 0.236 0.000 1.109 417 A CA -0.176 51.947 52.037 0.144 0.000 0.800 417 A CB 0.285 19.417 19.000 0.220 0.000 1.045 417 A HN 0.502 nan 8.150 nan 0.000 0.489 418 F N 3.131 123.072 119.950 -0.015 0.000 2.771 418 F HA 0.572 5.372 4.527 0.455 0.000 0.365 418 F C -1.434 174.352 175.800 -0.024 0.000 1.169 418 F CA -1.278 56.715 58.000 -0.011 0.000 1.093 418 F CB 1.158 40.125 39.000 -0.055 0.000 1.363 418 F HN 0.264 nan 8.300 nan 0.000 0.496 419 L N 8.481 129.551 121.223 -0.255 0.000 2.488 419 L HA 0.428 5.046 4.340 0.463 0.000 0.250 419 L C -2.377 174.370 176.870 -0.206 0.000 1.280 419 L CA -1.476 53.191 54.840 -0.287 0.000 0.929 419 L CB 1.148 43.094 42.059 -0.188 0.000 1.200 419 L HN 0.291 nan 8.230 nan 0.000 0.495 420 P HA 0.270 nan 4.420 nan 0.000 0.274 420 P C -2.607 174.699 177.300 0.010 0.000 1.231 420 P CA -1.674 61.289 63.100 -0.227 0.000 0.790 420 P CB 0.163 31.579 31.700 -0.473 0.000 0.951 421 P HA -0.032 nan 4.420 nan 0.000 0.267 421 P C 1.000 178.416 177.300 0.194 0.000 1.195 421 P CA 0.188 63.361 63.100 0.121 0.000 0.773 421 P CB 0.154 31.923 31.700 0.115 0.000 0.837 422 L N 2.344 123.624 121.223 0.094 0.000 2.291 422 L HA -0.065 4.553 4.340 0.463 0.000 0.214 422 L C 2.170 179.069 176.870 0.047 0.000 1.120 422 L CA 1.545 56.403 54.840 0.029 0.000 0.799 422 L CB -1.959 39.965 42.059 -0.224 0.000 0.925 422 L HN 0.397 nan 8.230 nan 0.000 0.446 423 A N -1.658 121.190 122.820 0.048 0.000 2.206 423 A HA 0.036 4.634 4.320 0.463 0.000 0.211 423 A C 1.362 179.031 177.584 0.142 0.000 1.158 423 A CA 0.084 52.173 52.037 0.088 0.000 0.761 423 A CB -0.519 18.545 19.000 0.108 0.000 0.801 423 A HN 0.297 nan 8.150 nan 0.000 0.473 424 S N 1.850 117.665 115.700 0.192 0.000 2.575 424 S HA 0.239 4.987 4.470 0.463 0.000 0.295 424 S C 0.919 175.623 174.600 0.173 0.000 1.267 424 S CA 0.491 58.797 58.200 0.176 0.000 1.074 424 S CB 0.133 63.406 63.200 0.122 0.000 0.829 424 S HN 0.715 nan 8.310 nan 0.000 0.497 425 T N 0.811 115.448 114.554 0.138 0.000 2.788 425 T HA 0.489 5.117 4.350 0.463 0.000 0.287 425 T C 1.524 176.288 174.700 0.107 0.000 1.007 425 T CA -0.412 61.759 62.100 0.119 0.000 1.005 425 T CB 0.683 69.612 68.868 0.100 0.000 1.012 425 T HN 0.522 nan 8.240 nan 0.000 0.530 426 A N 0.712 123.590 122.820 0.098 0.000 1.902 426 A HA -0.058 4.540 4.320 0.463 0.000 0.217 426 A C 2.172 179.793 177.584 0.062 0.000 1.181 426 A CA 1.778 53.865 52.037 0.084 0.000 0.623 426 A CB -1.086 17.963 19.000 0.081 0.000 0.818 426 A HN 0.947 nan 8.150 nan 0.000 0.443 427 E N 0.201 120.439 120.200 0.063 0.000 2.051 427 E HA -0.176 4.452 4.350 0.463 0.000 0.192 427 E C 1.892 178.525 176.600 0.055 0.000 0.991 427 E CA 1.547 57.980 56.400 0.054 0.000 0.799 427 E CB -0.290 29.447 29.700 0.061 0.000 0.748 427 E HN 0.758 nan 8.360 nan 0.000 0.449 428 E N 0.285 120.539 120.200 0.090 0.000 2.150 428 E HA -0.125 4.503 4.350 0.463 0.000 0.193 428 E C 1.989 178.609 176.600 0.033 0.000 0.985 428 E CA 0.622 57.096 56.400 0.123 0.000 0.814 428 E CB -0.068 29.755 29.700 0.205 0.000 0.752 428 E HN 0.210 nan 8.360 nan 0.000 0.466 429 L N 0.663 121.908 121.223 0.036 0.000 2.093 429 L HA -0.175 4.443 4.340 0.463 0.000 0.208 429 L C 2.556 179.407 176.870 -0.033 0.000 1.085 429 L CA 1.306 56.165 54.840 0.033 0.000 0.755 429 L CB -0.364 41.694 42.059 -0.002 0.000 0.904 429 L HN 0.182 nan 8.230 nan 0.000 0.435 430 S N -0.899 114.779 115.700 -0.037 0.000 2.387 430 S HA -0.132 4.616 4.470 0.463 0.000 0.226 430 S C 1.706 176.232 174.600 -0.123 0.000 1.026 430 S CA 0.654 58.814 58.200 -0.068 0.000 0.972 430 S CB -0.316 62.868 63.200 -0.028 0.000 0.814 430 S HN 0.422 nan 8.310 nan 0.000 0.477 431 E N 1.347 121.466 120.200 -0.134 0.000 2.085 431 E HA -0.096 4.532 4.350 0.463 0.000 0.194 431 E C 2.132 178.496 176.600 -0.393 0.000 0.994 431 E CA 1.544 57.810 56.400 -0.222 0.000 0.801 431 E CB -0.333 29.247 29.700 -0.202 0.000 0.743 431 E HN 0.527 nan 8.360 nan 0.000 0.453 432 M N 0.184 119.521 119.600 -0.439 0.000 2.099 432 M HA -0.145 4.613 4.480 0.463 0.000 0.262 432 M C 2.402 178.435 176.300 -0.445 0.000 1.067 432 M CA 1.055 56.081 55.300 -0.456 0.000 1.124 432 M CB -0.044 32.427 32.600 -0.216 0.000 1.353 432 M HN 0.029 nan 8.290 nan 0.000 0.410 433 V N 0.363 120.010 119.914 -0.445 0.000 2.407 433 V HA -0.242 4.156 4.120 0.463 0.000 0.248 433 V C 2.584 178.502 176.094 -0.293 0.000 1.055 433 V CA 1.896 63.916 62.300 -0.466 0.000 1.049 433 V CB -1.334 30.271 31.823 -0.362 0.000 0.662 433 V HN 0.504 nan 8.190 nan 0.000 0.455 434 A N 0.041 122.727 122.820 -0.223 0.000 1.898 434 A HA -0.136 4.462 4.320 0.463 0.000 0.216 434 A C 2.188 179.685 177.584 -0.145 0.000 1.181 434 A CA 1.725 53.669 52.037 -0.156 0.000 0.620 434 A CB -0.506 18.421 19.000 -0.121 0.000 0.819 434 A HN 0.488 nan 8.150 nan 0.000 0.442 435 I N -0.940 119.526 120.570 -0.174 0.000 2.286 435 I HA -0.292 4.156 4.170 0.463 0.000 0.248 435 I C 2.709 178.748 176.117 -0.130 0.000 1.115 435 I CA 1.801 63.021 61.300 -0.133 0.000 1.392 435 I CB -0.215 37.702 38.000 -0.139 0.000 1.065 435 I HN 0.455 nan 8.210 nan 0.000 0.418 436 M N 0.680 120.165 119.600 -0.192 0.000 2.175 436 M HA -0.240 4.518 4.480 0.463 0.000 0.264 436 M C 2.350 178.570 176.300 -0.134 0.000 1.063 436 M CA 1.756 56.944 55.300 -0.187 0.000 1.119 436 M CB -0.075 32.339 32.600 -0.311 0.000 1.377 436 M HN 0.051 nan 8.290 nan 0.000 0.415 437 K N -0.200 120.120 120.400 -0.132 0.000 2.062 437 K HA -0.228 4.370 4.320 0.463 0.000 0.205 437 K C 2.027 178.614 176.600 -0.022 0.000 1.051 437 K CA 1.631 57.870 56.287 -0.079 0.000 0.941 437 K CB -0.255 32.190 32.500 -0.091 0.000 0.719 437 K HN 0.464 nan 8.250 nan 0.000 0.440 438 Q N 0.011 119.793 119.800 -0.029 0.000 2.096 438 Q HA -0.179 4.439 4.340 0.463 0.000 0.204 438 Q C 1.857 177.880 176.000 0.040 0.000 0.982 438 Q CA 1.758 57.574 55.803 0.021 0.000 0.850 438 Q CB -0.194 28.541 28.738 -0.005 0.000 0.901 438 Q HN 0.464 nan 8.270 nan 0.000 0.422 439 A N 0.211 123.023 122.820 -0.013 0.000 1.968 439 A HA -0.095 4.503 4.320 0.463 0.000 0.217 439 A C 1.925 179.489 177.584 -0.033 0.000 1.169 439 A CA 0.924 52.942 52.037 -0.033 0.000 0.638 439 A CB -0.434 18.532 19.000 -0.057 0.000 0.812 439 A HN 0.452 nan 8.150 nan 0.000 0.446 440 I N -1.147 119.413 120.570 -0.016 0.000 2.252 440 I HA -0.249 4.199 4.170 0.463 0.000 0.245 440 I C 2.470 178.608 176.117 0.036 0.000 1.102 440 I CA 1.758 63.055 61.300 -0.004 0.000 1.385 440 I CB -0.358 37.644 38.000 0.003 0.000 1.064 440 I HN 0.603 nan 8.210 nan 0.000 0.414 441 H N 1.083 120.143 119.070 -0.017 0.000 2.326 441 H HA -0.136 4.697 4.556 0.461 0.000 0.301 441 H C 2.033 177.357 175.328 -0.007 0.000 1.081 441 H CA 1.886 57.938 56.048 0.006 0.000 1.334 441 H CB 0.017 29.780 29.762 0.002 0.000 1.385 441 H HN 0.304 nan 8.280 nan 0.000 0.504 442 E N -0.434 119.662 120.200 -0.173 0.000 2.150 442 E HA -0.093 4.535 4.350 0.463 0.000 0.193 442 E C 2.282 178.773 176.600 -0.182 0.000 0.985 442 E CA 1.084 57.353 56.400 -0.219 0.000 0.814 442 E CB 0.205 29.852 29.700 -0.088 0.000 0.752 442 E HN 0.325 nan 8.360 nan 0.000 0.466 443 V N 0.233 120.058 119.914 -0.147 0.000 2.446 443 V HA -0.146 4.252 4.120 0.463 0.000 0.244 443 V C 2.254 178.234 176.094 -0.189 0.000 1.039 443 V CA 1.743 63.951 62.300 -0.155 0.000 1.045 443 V CB -0.042 31.691 31.823 -0.150 0.000 0.681 443 V HN 0.258 nan 8.190 nan 0.000 0.459 444 T N -0.127 114.318 114.554 -0.182 0.000 2.978 444 T HA -0.083 4.545 4.350 0.463 0.000 0.262 444 T C 2.058 176.648 174.700 -0.182 0.000 1.063 444 T CA 1.404 63.365 62.100 -0.231 0.000 1.140 444 T CB -0.157 68.638 68.868 -0.122 0.000 0.886 444 T HN 0.688 nan 8.240 nan 0.000 0.470 445 S N 1.347 116.982 115.700 -0.109 0.000 2.442 445 S HA 0.018 4.766 4.470 0.463 0.000 0.236 445 S C 1.758 176.326 174.600 -0.054 0.000 1.007 445 S CA 0.825 58.993 58.200 -0.053 0.000 0.965 445 S CB -0.622 62.451 63.200 -0.212 0.000 0.773 445 S HN 0.509 nan 8.310 nan 0.000 0.504 446 L N 0.430 121.595 121.223 -0.098 0.000 2.567 446 L HA 0.305 4.923 4.340 0.463 0.000 0.225 446 L C 0.263 177.105 176.870 -0.048 0.000 1.119 446 L CA 0.258 55.058 54.840 -0.067 0.000 0.871 446 L CB -0.110 41.899 42.059 -0.083 0.000 1.036 446 L HN 0.225 nan 8.230 nan 0.000 0.459 447 E N 0.835 120.993 120.200 -0.070 0.000 2.165 447 E HA 0.369 4.997 4.350 0.463 0.000 0.266 447 E C -1.065 175.591 176.600 0.093 0.000 0.889 447 E CA -0.261 56.129 56.400 -0.017 0.000 0.756 447 E CB 2.440 32.049 29.700 -0.153 0.000 1.131 447 E HN -0.018 nan 8.360 nan 0.000 0.411 448 D N 0.000 120.482 120.400 0.136 0.000 6.856 448 D HA 0.000 4.918 4.640 0.463 0.000 0.175 448 D CA 0.000 54.089 54.000 0.149 0.000 0.868 448 D CB 0.000 40.865 40.800 0.109 0.000 0.688 448 D HN 0.000 nan 8.370 nan 0.000 0.683