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 2it1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEIKLENIV KKFGNFTALN NINLKIKDGE FMALLGPSGS GKSTLLYTIA DATA SEQUENCE GIYKPTSGKI YFDEKDVTEL PPKDRNVGLV FQNWALYPHM TVYKNIAFPL DATA SEQUENCE ELRKAPREEI DKKVREVAKM LHIDKLLNRY PWQLSGGQQQ RVAIARALVK DATA SEQUENCE EPEVLLLDEP LSNLDALLRL EVRAELKRLQ KELGITTVYV THDQAEALAM DATA SEQUENCE ADRIAVIREG EILQVGTPDE VYYKPKYKFV GGFLGNPPMN FVEAKVEDGK DATA SEQUENCE LVITEKSKLP IPKQYVEIVK ETGITEVIIG FRPHDAEIVK GEGEGIVGEV DATA SEQUENCE YSFEPLGREQ IVTVSVNDSI VKVFAPEGEH FSFGEKVTIK VKEELLVLFD DATA SEQUENCE KKTEKALEFS KL 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 V N 1.409 121.271 119.914 -0.086 0.000 2.472 2 V HA 0.324 4.444 4.120 -0.001 0.000 0.290 2 V C -0.316 175.701 176.094 -0.128 0.000 1.037 2 V CA -0.408 61.830 62.300 -0.104 0.000 0.908 2 V CB 1.497 33.217 31.823 -0.171 0.000 0.985 2 V HN 0.629 nan 8.190 nan 0.000 0.454 3 E N 4.164 124.319 120.200 -0.074 0.000 2.227 3 E HA 0.529 4.879 4.350 -0.001 0.000 0.282 3 E C -0.868 175.697 176.600 -0.059 0.000 1.015 3 E CA -0.546 55.817 56.400 -0.061 0.000 0.823 3 E CB 1.471 31.160 29.700 -0.018 0.000 1.081 3 E HN 0.706 nan 8.360 nan 0.000 0.396 4 I N 2.756 123.277 120.570 -0.082 0.000 2.404 4 I HA 0.434 4.604 4.170 -0.001 0.000 0.293 4 I C -1.406 174.753 176.117 0.069 0.000 0.992 4 I CA -0.669 60.622 61.300 -0.015 0.000 1.149 4 I CB 1.055 38.949 38.000 -0.177 0.000 1.315 4 I HN 0.391 nan 8.210 nan 0.000 0.446 5 K N 7.688 128.186 120.400 0.164 0.000 2.323 5 K HA 0.557 4.877 4.320 -0.001 0.000 0.259 5 K C -1.600 175.121 176.600 0.203 0.000 0.947 5 K CA -0.791 55.590 56.287 0.156 0.000 0.819 5 K CB 1.966 34.551 32.500 0.141 0.000 1.109 5 K HN 0.386 nan 8.250 nan 0.000 0.429 6 L N 2.907 124.214 121.223 0.140 0.000 2.305 6 L HA 0.368 4.708 4.340 -0.001 0.000 0.284 6 L C -0.174 176.760 176.870 0.106 0.000 1.013 6 L CA -0.293 54.620 54.840 0.122 0.000 0.819 6 L CB 0.961 43.072 42.059 0.087 0.000 1.227 6 L HN 0.654 nan 8.230 nan 0.000 0.417 7 E N 4.147 124.419 120.200 0.121 0.000 2.114 7 E HA 0.285 4.634 4.350 -0.001 0.000 0.266 7 E C -0.479 176.159 176.600 0.062 0.000 0.896 7 E CA -0.506 55.955 56.400 0.101 0.000 0.750 7 E CB 0.749 30.541 29.700 0.154 0.000 1.121 7 E HN 0.426 nan 8.360 nan 0.000 0.413 8 N N 3.002 121.725 118.700 0.038 0.000 2.688 8 N HA -0.189 4.551 4.740 -0.001 0.000 0.258 8 N C -0.642 174.871 175.510 0.005 0.000 1.016 8 N CA 0.715 53.774 53.050 0.016 0.000 0.747 8 N CB -0.589 37.906 38.487 0.015 0.000 0.895 8 N HN 0.518 nan 8.380 nan 0.000 0.543 9 I N 1.233 121.806 120.570 0.004 0.000 2.416 9 I HA 0.194 4.363 4.170 -0.001 0.000 0.288 9 I C 0.830 176.928 176.117 -0.033 0.000 1.051 9 I CA -0.182 61.113 61.300 -0.009 0.000 1.375 9 I CB 1.314 39.318 38.000 0.007 0.000 1.407 9 I HN -0.151 nan 8.210 nan 0.000 0.516 10 V N 6.960 126.843 119.914 -0.051 0.000 2.680 10 V HA 0.478 4.598 4.120 -0.001 0.000 0.309 10 V C -0.220 175.807 176.094 -0.112 0.000 1.052 10 V CA -0.880 61.371 62.300 -0.082 0.000 0.908 10 V CB 2.489 34.264 31.823 -0.080 0.000 1.001 10 V HN 0.617 nan 8.190 nan 0.000 0.431 11 K N 3.420 123.724 120.400 -0.160 0.000 2.545 11 K HA 0.534 4.854 4.320 -0.001 0.000 0.252 11 K C -1.083 175.321 176.600 -0.327 0.000 0.948 11 K CA -0.385 55.748 56.287 -0.257 0.000 0.827 11 K CB 1.317 33.654 32.500 -0.272 0.000 1.128 11 K HN 0.616 nan 8.250 nan 0.000 0.429 12 K N 4.651 124.861 120.400 -0.317 0.000 2.502 12 K HA 0.313 4.633 4.320 -0.001 0.000 0.254 12 K C -0.208 176.262 176.600 -0.217 0.000 0.947 12 K CA -0.532 55.620 56.287 -0.225 0.000 0.834 12 K CB 0.582 33.007 32.500 -0.125 0.000 1.112 12 K HN 0.434 nan 8.250 nan 0.000 0.427 13 F N 0.772 120.730 119.950 0.013 0.000 2.163 13 F HA 0.024 4.551 4.527 -0.001 0.000 0.297 13 F C 1.710 177.516 175.800 0.010 0.000 1.094 13 F CA 1.510 59.514 58.000 0.007 0.000 1.290 13 F CB 0.300 39.314 39.000 0.023 0.000 1.017 13 F HN 0.753 nan 8.300 nan 0.000 0.483 14 G N -0.843 108.082 108.800 0.208 0.000 3.125 14 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.136 14 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.136 14 G C 0.707 175.658 174.900 0.084 0.000 1.411 14 G CA 0.256 45.424 45.100 0.112 0.000 1.130 14 G HN 0.172 nan 8.290 nan 0.000 0.701 15 N N 0.141 118.907 118.700 0.110 0.000 2.415 15 N HA 0.206 4.945 4.740 -0.001 0.000 0.174 15 N C 0.433 176.017 175.510 0.123 0.000 1.048 15 N CA -0.237 52.864 53.050 0.086 0.000 0.895 15 N CB -0.057 38.472 38.487 0.070 0.000 1.036 15 N HN 0.271 nan 8.380 nan 0.000 0.449 16 F N 2.935 122.904 119.950 0.031 0.000 2.504 16 F HA 0.286 4.813 4.527 -0.001 0.000 0.369 16 F C -0.250 175.571 175.800 0.036 0.000 1.082 16 F CA -0.247 57.776 58.000 0.038 0.000 1.216 16 F CB 0.563 39.603 39.000 0.067 0.000 1.108 16 F HN -0.199 nan 8.300 nan 0.000 0.554 17 T N 7.506 121.673 114.554 -0.646 0.000 2.781 17 T HA 0.494 4.843 4.350 -0.001 0.000 0.305 17 T C 0.954 175.104 174.700 -0.916 0.000 1.001 17 T CA -0.022 61.740 62.100 -0.564 0.000 0.950 17 T CB 1.303 69.966 68.868 -0.342 0.000 0.955 17 T HN 0.761 nan 8.240 nan 0.000 0.471 18 A N 4.213 126.668 122.820 -0.608 0.000 1.898 18 A HA 0.366 4.686 4.320 -0.001 0.000 0.214 18 A C 0.644 178.103 177.584 -0.207 0.000 1.183 18 A CA 0.660 52.490 52.037 -0.346 0.000 0.622 18 A CB 0.006 19.022 19.000 0.027 0.000 0.824 18 A HN 0.699 nan 8.150 nan 0.000 0.444 19 L N 0.010 121.115 121.223 -0.196 0.000 2.439 19 L HA 0.391 4.731 4.340 -0.001 0.000 0.270 19 L C -1.222 175.564 176.870 -0.140 0.000 0.972 19 L CA -0.695 54.068 54.840 -0.128 0.000 0.836 19 L CB 1.938 43.956 42.059 -0.069 0.000 1.255 19 L HN 0.129 nan 8.230 nan 0.000 0.404 20 N N 2.672 121.296 118.700 -0.127 0.000 2.518 20 N HA 0.229 4.968 4.740 -0.001 0.000 0.254 20 N C -0.393 175.069 175.510 -0.079 0.000 0.979 20 N CA -0.324 52.658 53.050 -0.114 0.000 0.930 20 N CB 0.607 39.014 38.487 -0.132 0.000 1.152 20 N HN 0.554 nan 8.380 nan 0.000 0.505 21 N N 2.342 121.005 118.700 -0.061 0.000 2.614 21 N HA -0.166 4.574 4.740 -0.001 0.000 0.276 21 N C -1.057 174.437 175.510 -0.026 0.000 1.119 21 N CA 0.389 53.417 53.050 -0.037 0.000 0.742 21 N CB -0.515 37.951 38.487 -0.034 0.000 0.900 21 N HN 0.438 nan 8.380 nan 0.000 0.549 22 I N 1.284 121.844 120.570 -0.018 0.000 2.337 22 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 22 I C 0.336 176.464 176.117 0.017 0.000 1.046 22 I CA 0.101 61.400 61.300 -0.001 0.000 1.324 22 I CB 0.623 38.626 38.000 0.005 0.000 1.409 22 I HN 0.330 nan 8.210 nan 0.000 0.494 23 N N 7.193 125.905 118.700 0.022 0.000 2.442 23 N HA 0.613 5.353 4.740 -0.001 0.000 0.274 23 N C -1.230 174.304 175.510 0.039 0.000 1.002 23 N CA -0.435 52.635 53.050 0.034 0.000 0.910 23 N CB 2.858 41.362 38.487 0.028 0.000 1.244 23 N HN 0.402 nan 8.380 nan 0.000 0.492 24 L N 1.549 122.801 121.223 0.048 0.000 2.643 24 L HA 0.334 4.674 4.340 -0.001 0.000 0.257 24 L C -1.598 175.304 176.870 0.052 0.000 0.922 24 L CA -0.503 54.366 54.840 0.048 0.000 0.909 24 L CB 1.722 43.810 42.059 0.049 0.000 1.424 24 L HN 0.292 nan 8.230 nan 0.000 0.422 25 K N 5.023 125.449 120.400 0.043 0.000 2.323 25 K HA 0.595 4.915 4.320 -0.001 0.000 0.259 25 K C -1.534 175.081 176.600 0.026 0.000 0.947 25 K CA -0.518 55.791 56.287 0.037 0.000 0.819 25 K CB 1.198 33.716 32.500 0.029 0.000 1.109 25 K HN 0.655 nan 8.250 nan 0.000 0.429 26 I N 4.252 124.828 120.570 0.010 0.000 2.321 26 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 26 I C 0.207 176.311 176.117 -0.023 0.000 0.998 26 I CA -0.437 60.859 61.300 -0.007 0.000 1.227 26 I CB 1.366 39.345 38.000 -0.034 0.000 1.368 26 I HN 0.385 nan 8.210 nan 0.000 0.466 27 K N 3.754 124.149 120.400 -0.009 0.000 2.126 27 K HA 0.140 4.460 4.320 -0.001 0.000 0.257 27 K C -0.031 176.553 176.600 -0.027 0.000 1.007 27 K CA -0.751 55.529 56.287 -0.012 0.000 0.928 27 K CB 0.472 32.974 32.500 0.004 0.000 1.013 27 K HN 0.526 nan 8.250 nan 0.000 0.473 28 D N 0.930 121.313 120.400 -0.027 0.000 2.531 28 D HA -0.072 4.568 4.640 -0.001 0.000 0.239 28 D C 0.844 177.129 176.300 -0.025 0.000 1.144 28 D CA 1.604 55.583 54.000 -0.035 0.000 0.869 28 D CB 0.426 41.212 40.800 -0.024 0.000 1.160 28 D HN 0.745 nan 8.370 nan 0.000 0.484 29 G N 3.485 112.264 108.800 -0.035 0.000 2.196 29 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.268 29 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.268 29 G C 0.366 175.269 174.900 0.004 0.000 0.975 29 G CA 0.773 45.861 45.100 -0.019 0.000 0.648 29 G HN 0.698 nan 8.290 nan 0.000 0.538 30 E N -0.528 119.675 120.200 0.004 0.000 2.343 30 E HA 0.513 4.863 4.350 -0.001 0.000 0.269 30 E C -0.638 176.004 176.600 0.070 0.000 1.047 30 E CA -1.032 55.395 56.400 0.045 0.000 0.874 30 E CB 0.263 29.985 29.700 0.037 0.000 1.033 30 E HN 0.131 nan 8.360 nan 0.000 0.409 31 F N 5.364 125.301 119.950 -0.022 0.000 2.350 31 F HA 0.306 4.833 4.527 -0.001 0.000 0.365 31 F C -0.612 175.188 175.800 0.000 0.000 1.122 31 F CA -0.772 57.215 58.000 -0.022 0.000 1.139 31 F CB 0.762 39.731 39.000 -0.052 0.000 1.220 31 F HN 0.443 nan 8.300 nan 0.000 0.499 32 M N 6.322 126.011 119.600 0.149 0.000 2.268 32 M HA 0.717 5.197 4.480 -0.001 0.000 0.344 32 M C -1.239 175.196 176.300 0.225 0.000 1.106 32 M CA -0.278 55.128 55.300 0.177 0.000 1.010 32 M CB 1.230 33.875 32.600 0.076 0.000 1.649 32 M HN 0.538 nan 8.290 nan 0.000 0.443 33 A N 5.961 128.954 122.820 0.288 0.000 2.305 33 A HA 0.769 5.089 4.320 -0.001 0.000 0.322 33 A C -1.267 176.454 177.584 0.228 0.000 1.187 33 A CA -0.750 51.487 52.037 0.333 0.000 0.825 33 A CB 0.497 19.714 19.000 0.361 0.000 1.164 33 A HN 0.911 nan 8.150 nan 0.000 0.498 34 L N 3.154 124.504 121.223 0.211 0.000 2.283 34 L HA 0.421 4.761 4.340 -0.001 0.000 0.281 34 L C -0.820 176.157 176.870 0.179 0.000 1.033 34 L CA -0.522 54.412 54.840 0.157 0.000 0.848 34 L CB 0.940 43.068 42.059 0.116 0.000 1.226 34 L HN 0.613 nan 8.230 nan 0.000 0.429 35 L N 3.330 124.665 121.223 0.186 0.000 2.313 35 L HA 0.982 5.322 4.340 -0.001 0.000 0.283 35 L C 0.005 176.969 176.870 0.156 0.000 1.013 35 L CA 0.237 55.219 54.840 0.237 0.000 0.816 35 L CB 1.609 43.844 42.059 0.293 0.000 1.236 35 L HN 0.565 nan 8.230 nan 0.000 0.419 36 G N 4.288 113.178 108.800 0.150 0.000 2.451 36 G HA2 0.456 4.415 3.960 -0.001 0.000 0.292 36 G HA3 0.456 4.415 3.960 -0.001 0.000 0.292 36 G C -3.380 171.540 174.900 0.033 0.000 1.427 36 G CA -0.712 44.311 45.100 -0.129 0.000 0.792 36 G HN 0.451 nan 8.290 nan 0.000 0.498 37 P HA 0.337 nan 4.420 nan 0.000 0.277 37 P C 0.212 177.589 177.300 0.129 0.000 1.276 37 P CA -0.200 63.013 63.100 0.187 0.000 0.788 37 P CB 0.697 32.516 31.700 0.197 0.000 1.114 38 S N -0.677 115.085 115.700 0.104 0.000 2.537 38 S HA 0.334 4.803 4.470 -0.001 0.000 0.286 38 S C 1.400 176.032 174.600 0.052 0.000 1.299 38 S CA 1.146 59.381 58.200 0.058 0.000 1.067 38 S CB -1.000 62.207 63.200 0.012 0.000 0.864 38 S HN 0.916 nan 8.310 nan 0.000 0.494 39 G N 2.287 111.122 108.800 0.058 0.000 2.143 39 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.248 39 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.248 39 G C 0.867 175.821 174.900 0.090 0.000 0.991 39 G CA 0.544 45.689 45.100 0.076 0.000 0.689 39 G HN 0.981 nan 8.290 nan 0.000 0.522 40 S N -1.019 114.714 115.700 0.055 0.000 2.481 40 S HA 0.364 4.834 4.470 -0.001 0.000 0.231 40 S C 2.305 176.919 174.600 0.023 0.000 0.996 40 S CA 1.436 59.637 58.200 0.002 0.000 0.942 40 S CB 0.131 63.307 63.200 -0.039 0.000 0.768 40 S HN 2.365 nan 8.310 nan 0.000 0.520 41 G N 2.186 111.035 108.800 0.081 0.000 2.176 41 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.232 41 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.232 41 G C 0.787 175.746 174.900 0.099 0.000 0.986 41 G CA 0.389 45.547 45.100 0.097 0.000 0.643 41 G HN 0.707 nan 8.290 nan 0.000 0.522 42 K N 0.349 120.803 120.400 0.090 0.000 2.063 42 K HA 0.049 4.368 4.320 -0.001 0.000 0.208 42 K C 2.252 178.931 176.600 0.131 0.000 1.048 42 K CA 1.980 58.327 56.287 0.100 0.000 0.928 42 K CB -0.437 32.124 32.500 0.102 0.000 0.713 42 K HN 0.230 nan 8.250 nan 0.000 0.442 43 S N 0.659 116.449 115.700 0.150 0.000 2.371 43 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 43 S C 1.944 176.692 174.600 0.247 0.000 1.029 43 S CA 1.512 59.830 58.200 0.197 0.000 0.978 43 S CB -0.332 62.957 63.200 0.149 0.000 0.833 43 S HN 0.456 nan 8.310 nan 0.000 0.466 44 T N 2.843 117.538 114.554 0.235 0.000 2.759 44 T HA -0.072 4.277 4.350 -0.001 0.000 0.269 44 T C 1.725 176.586 174.700 0.269 0.000 1.042 44 T CA 1.023 63.330 62.100 0.346 0.000 1.140 44 T CB -0.412 68.667 68.868 0.352 0.000 0.864 44 T HN 0.170 nan 8.240 nan 0.000 0.455 45 L N 0.891 122.222 121.223 0.180 0.000 2.046 45 L HA 0.064 4.404 4.340 -0.001 0.000 0.208 45 L C 2.132 179.074 176.870 0.120 0.000 1.077 45 L CA 1.471 56.388 54.840 0.128 0.000 0.747 45 L CB -0.967 41.147 42.059 0.091 0.000 0.896 45 L HN 0.179 nan 8.230 nan 0.000 0.432 46 L N -1.699 119.605 121.223 0.134 0.000 2.056 46 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 46 L C 2.223 179.104 176.870 0.018 0.000 1.078 46 L CA 1.680 56.566 54.840 0.076 0.000 0.749 46 L CB -0.669 41.440 42.059 0.083 0.000 0.901 46 L HN 0.274 nan 8.230 nan 0.000 0.433 47 Y N -0.609 119.619 120.300 -0.121 0.000 2.352 47 Y HA -0.176 4.373 4.550 -0.000 0.000 0.292 47 Y C 2.537 178.322 175.900 -0.191 0.000 1.136 47 Y CA 1.666 59.577 58.100 -0.315 0.000 1.227 47 Y CB -0.865 37.032 38.460 -0.937 0.000 0.991 47 Y HN 0.187 nan 8.280 nan 0.000 0.545 48 T N 0.023 114.634 114.554 0.095 0.000 2.812 48 T HA -0.115 4.235 4.350 -0.001 0.000 0.264 48 T C 2.016 176.756 174.700 0.068 0.000 1.042 48 T CA 1.384 63.553 62.100 0.116 0.000 1.140 48 T CB -0.357 68.594 68.868 0.137 0.000 0.870 48 T HN 0.224 nan 8.240 nan 0.000 0.445 49 I N 1.470 122.082 120.570 0.070 0.000 2.226 49 I HA -0.152 4.017 4.170 -0.001 0.000 0.245 49 I C 2.885 179.064 176.117 0.102 0.000 1.100 49 I CA 1.019 62.386 61.300 0.112 0.000 1.374 49 I CB -0.421 37.643 38.000 0.108 0.000 1.057 49 I HN 0.181 nan 8.210 nan 0.000 0.413 50 A N 0.142 122.965 122.820 0.004 0.000 1.933 50 A HA 0.001 4.321 4.320 -0.001 0.000 0.218 50 A C 2.092 179.657 177.584 -0.032 0.000 1.175 50 A CA 1.813 53.826 52.037 -0.040 0.000 0.628 50 A CB -0.812 18.078 19.000 -0.184 0.000 0.814 50 A HN 0.603 nan 8.150 nan 0.000 0.444 51 G N -1.863 106.925 108.800 -0.020 0.000 2.192 51 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.193 51 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.193 51 G C 0.857 175.786 174.900 0.048 0.000 0.999 51 G CA 0.292 45.390 45.100 -0.003 0.000 0.659 51 G HN 0.374 nan 8.290 nan 0.000 0.503 52 I N 0.015 120.612 120.570 0.045 0.000 2.315 52 I HA 0.030 4.199 4.170 -0.001 0.000 0.248 52 I C 0.895 177.209 176.117 0.329 0.000 1.117 52 I CA 1.059 62.441 61.300 0.138 0.000 1.404 52 I CB -0.194 37.887 38.000 0.134 0.000 1.071 52 I HN 0.142 nan 8.210 nan 0.000 0.419 53 Y N 1.739 122.148 120.300 0.182 0.000 2.420 53 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 53 Y C 0.250 176.184 175.900 0.057 0.000 1.094 53 Y CA -2.294 55.885 58.100 0.132 0.000 1.126 53 Y CB 0.699 39.250 38.460 0.150 0.000 1.217 53 Y HN 0.013 nan 8.280 nan 0.000 0.462 54 K N 2.801 123.309 120.400 0.181 0.000 2.182 54 K HA 0.613 4.933 4.320 -0.001 0.000 0.262 54 K C -3.082 173.521 176.600 0.006 0.000 0.957 54 K CA -1.941 54.385 56.287 0.065 0.000 0.842 54 K CB 1.705 34.226 32.500 0.035 0.000 1.099 54 K HN 0.226 nan 8.250 nan 0.000 0.438 55 P HA 0.034 nan 4.420 nan 0.000 0.272 55 P C 0.142 177.399 177.300 -0.072 0.000 1.230 55 P CA -0.322 62.747 63.100 -0.051 0.000 0.788 55 P CB 0.844 32.521 31.700 -0.038 0.000 0.949 56 T N -0.563 113.931 114.554 -0.100 0.000 2.737 56 T HA -0.005 4.344 4.350 -0.001 0.000 0.265 56 T C 1.021 175.685 174.700 -0.060 0.000 1.038 56 T CA 1.424 63.471 62.100 -0.087 0.000 1.144 56 T CB -0.293 68.513 68.868 -0.105 0.000 0.866 56 T HN 0.764 nan 8.240 nan 0.000 0.434 57 S N -1.025 114.641 115.700 -0.057 0.000 2.625 57 S HA 0.687 5.157 4.470 -0.001 0.000 0.271 57 S C -0.292 174.288 174.600 -0.034 0.000 1.161 57 S CA -0.179 57.996 58.200 -0.041 0.000 0.820 57 S CB 1.870 65.049 63.200 -0.036 0.000 1.137 57 S HN 1.060 nan 8.310 nan 0.000 0.470 58 G N 0.746 109.532 108.800 -0.024 0.000 2.525 58 G HA2 0.167 4.126 3.960 -0.001 0.000 0.685 58 G HA3 0.167 4.126 3.960 -0.001 0.000 0.685 58 G C -1.660 173.225 174.900 -0.025 0.000 1.290 58 G CA -0.802 44.293 45.100 -0.009 0.000 0.915 58 G HN 0.798 nan 8.290 nan 0.000 0.548 59 K N -0.886 119.510 120.400 -0.008 0.000 2.385 59 K HA 0.752 5.072 4.320 -0.001 0.000 0.248 59 K C -0.684 175.870 176.600 -0.076 0.000 0.955 59 K CA -0.885 55.348 56.287 -0.089 0.000 0.816 59 K CB 2.254 34.708 32.500 -0.076 0.000 1.250 59 K HN 0.450 nan 8.250 nan 0.000 0.434 60 I N 2.664 123.101 120.570 -0.220 0.000 2.468 60 I HA 0.275 4.445 4.170 -0.001 0.000 0.284 60 I C -1.345 174.641 176.117 -0.218 0.000 1.038 60 I CA -0.779 60.466 61.300 -0.092 0.000 1.083 60 I CB 0.974 38.941 38.000 -0.055 0.000 1.223 60 I HN 0.449 nan 8.210 nan 0.000 0.443 61 Y N 5.506 125.874 120.300 0.114 0.000 2.341 61 Y HA 0.498 5.048 4.550 -0.001 0.000 0.337 61 Y C -0.377 175.742 175.900 0.365 0.000 1.014 61 Y CA -0.633 57.551 58.100 0.140 0.000 1.111 61 Y CB 1.278 39.792 38.460 0.092 0.000 1.194 61 Y HN 0.299 nan 8.280 nan 0.000 0.462 62 F N 3.631 123.652 119.950 0.118 0.000 2.361 62 F HA 0.280 4.807 4.527 -0.000 0.000 0.364 62 F C 0.546 176.395 175.800 0.082 0.000 1.120 62 F CA -1.177 56.866 58.000 0.071 0.000 1.102 62 F CB 0.096 39.112 39.000 0.026 0.000 1.183 62 F HN 0.655 nan 8.300 nan 0.000 0.476 63 D N 0.751 121.275 120.400 0.208 0.000 3.528 63 D HA -0.284 4.355 4.640 -0.001 0.000 0.163 63 D C 1.481 177.867 176.300 0.144 0.000 1.069 63 D CA 1.245 55.320 54.000 0.126 0.000 1.082 63 D CB -0.187 40.671 40.800 0.097 0.000 0.538 63 D HN 0.508 nan 8.370 nan 0.000 0.579 64 E N 0.966 121.233 120.200 0.111 0.000 2.204 64 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 64 E C 0.887 177.611 176.600 0.208 0.000 0.989 64 E CA 0.623 57.086 56.400 0.105 0.000 0.824 64 E CB 0.012 29.751 29.700 0.065 0.000 0.756 64 E HN 0.207 nan 8.360 nan 0.000 0.477 65 K N 2.185 122.705 120.400 0.200 0.000 2.297 65 K HA -0.017 4.302 4.320 -0.001 0.000 0.286 65 K C -0.538 176.140 176.600 0.129 0.000 1.053 65 K CA -0.322 56.055 56.287 0.150 0.000 0.940 65 K CB 0.686 33.233 32.500 0.078 0.000 1.019 65 K HN -0.244 nan 8.250 nan 0.000 0.475 66 D N 4.199 124.615 120.400 0.027 0.000 2.358 66 D HA -0.004 4.636 4.640 -0.001 0.000 0.258 66 D C 0.412 176.549 176.300 -0.270 0.000 1.223 66 D CA -0.313 53.489 54.000 -0.329 0.000 0.886 66 D CB 1.050 41.639 40.800 -0.351 0.000 1.120 66 D HN 0.306 nan 8.370 nan 0.000 0.482 67 V N 1.191 120.891 119.914 -0.357 0.000 3.319 67 V HA 0.142 4.261 4.120 -0.001 0.000 0.317 67 V C 1.511 177.414 176.094 -0.317 0.000 1.411 67 V CA 0.000 62.082 62.300 -0.364 0.000 1.112 67 V CB -0.200 31.244 31.823 -0.631 0.000 1.031 67 V HN 0.431 nan 8.190 nan 0.000 0.448 68 T N 1.260 115.641 114.554 -0.287 0.000 2.759 68 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 68 T C 1.443 176.056 174.700 -0.144 0.000 1.042 68 T CA 2.475 64.449 62.100 -0.210 0.000 1.140 68 T CB -0.128 68.618 68.868 -0.203 0.000 0.864 68 T HN 0.710 nan 8.240 nan 0.000 0.455 69 E N -0.306 119.815 120.200 -0.132 0.000 2.498 69 E HA 0.183 4.533 4.350 -0.001 0.000 0.203 69 E C -0.647 175.902 176.600 -0.084 0.000 1.013 69 E CA -0.367 55.981 56.400 -0.088 0.000 0.927 69 E CB 0.259 29.917 29.700 -0.071 0.000 1.012 69 E HN 0.218 nan 8.360 nan 0.000 0.482 70 L N 2.809 123.962 121.223 -0.117 0.000 2.426 70 L HA 0.147 4.486 4.340 -0.001 0.000 0.271 70 L C -1.854 174.963 176.870 -0.088 0.000 1.169 70 L CA -1.653 53.123 54.840 -0.107 0.000 0.836 70 L CB -0.341 41.630 42.059 -0.146 0.000 1.112 70 L HN -0.062 nan 8.230 nan 0.000 0.465 71 P HA 0.208 nan 4.420 nan 0.000 0.274 71 P C -2.298 174.974 177.300 -0.048 0.000 1.246 71 P CA -1.566 61.513 63.100 -0.036 0.000 0.795 71 P CB 0.244 31.933 31.700 -0.018 0.000 1.006 72 P HA -0.166 nan 4.420 nan 0.000 0.217 72 P C 1.479 178.759 177.300 -0.033 0.000 1.151 72 P CA 2.001 65.081 63.100 -0.033 0.000 0.849 72 P CB -0.141 31.549 31.700 -0.015 0.000 0.787 73 K N -0.749 119.636 120.400 -0.026 0.000 2.152 73 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 73 K C 1.295 177.877 176.600 -0.029 0.000 1.048 73 K CA 1.426 57.697 56.287 -0.025 0.000 0.933 73 K CB -0.426 32.061 32.500 -0.021 0.000 0.721 73 K HN 0.180 nan 8.250 nan 0.000 0.447 74 D N -0.155 120.220 120.400 -0.040 0.000 2.333 74 D HA -0.018 4.622 4.640 -0.001 0.000 0.208 74 D C 1.496 177.761 176.300 -0.057 0.000 0.984 74 D CA 0.596 54.568 54.000 -0.047 0.000 0.873 74 D CB 0.173 40.938 40.800 -0.058 0.000 0.935 74 D HN 0.125 nan 8.370 nan 0.000 0.521 75 R N 0.423 120.880 120.500 -0.072 0.000 2.299 75 R HA 0.032 4.372 4.340 -0.001 0.000 0.197 75 R C 0.143 176.491 176.300 0.080 0.000 0.971 75 R CA -0.016 56.034 56.100 -0.084 0.000 1.030 75 R CB -0.109 30.082 30.300 -0.181 0.000 0.932 75 R HN -0.069 nan 8.270 nan 0.000 0.477 76 N N 0.452 119.178 118.700 0.044 0.000 2.756 76 N HA -0.133 4.607 4.740 -0.001 0.000 0.248 76 N C -0.919 174.631 175.510 0.068 0.000 1.062 76 N CA 0.745 53.825 53.050 0.049 0.000 0.696 76 N CB -0.835 37.687 38.487 0.059 0.000 0.946 76 N HN 0.191 nan 8.380 nan 0.000 0.548 77 V N -1.938 118.005 119.914 0.048 0.000 2.667 77 V HA 1.015 5.134 4.120 -0.001 0.000 0.308 77 V C 0.951 177.014 176.094 -0.050 0.000 1.048 77 V CA -0.151 62.163 62.300 0.023 0.000 0.928 77 V CB 2.102 33.959 31.823 0.058 0.000 1.004 77 V HN 0.261 nan 8.190 nan 0.000 0.444 78 G N 3.130 111.879 108.800 -0.085 0.000 2.416 78 G HA2 0.642 4.602 3.960 -0.001 0.000 0.324 78 G HA3 0.642 4.602 3.960 -0.001 0.000 0.324 78 G C -1.473 173.323 174.900 -0.174 0.000 1.194 78 G CA -0.590 44.433 45.100 -0.128 0.000 0.922 78 G HN 0.983 nan 8.290 nan 0.000 0.467 79 L N 3.164 124.241 121.223 -0.244 0.000 2.381 79 L HA 0.664 5.004 4.340 -0.001 0.000 0.274 79 L C -0.707 175.908 176.870 -0.426 0.000 0.988 79 L CA -0.804 53.835 54.840 -0.335 0.000 0.824 79 L CB 2.265 44.072 42.059 -0.420 0.000 1.263 79 L HN 0.293 nan 8.230 nan 0.000 0.410 80 V N 5.567 125.286 119.914 -0.325 0.000 2.347 80 V HA 0.415 4.535 4.120 -0.001 0.000 0.280 80 V C -0.021 176.011 176.094 -0.104 0.000 1.021 80 V CA -0.576 61.556 62.300 -0.280 0.000 0.847 80 V CB 0.805 32.488 31.823 -0.234 0.000 0.990 80 V HN 0.488 nan 8.190 nan 0.000 0.444 81 F N 2.075 122.095 119.950 0.117 0.000 2.490 81 F HA 0.163 4.690 4.527 -0.000 0.000 0.336 81 F C 1.746 177.704 175.800 0.263 0.000 1.178 81 F CA -0.174 57.934 58.000 0.179 0.000 1.301 81 F CB 0.404 39.515 39.000 0.186 0.000 1.175 81 F HN 0.592 nan 8.300 nan 0.000 0.593 82 Q N 0.823 120.871 119.800 0.414 0.000 2.096 82 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 82 Q C 0.218 176.329 176.000 0.185 0.000 0.982 82 Q CA 1.608 57.575 55.803 0.273 0.000 0.850 82 Q CB -0.019 28.825 28.738 0.177 0.000 0.901 82 Q HN 0.533 nan 8.270 nan 0.000 0.422 83 N N 1.078 119.858 118.700 0.133 0.000 2.761 83 N HA 0.062 4.801 4.740 -0.001 0.000 0.317 83 N C -0.833 174.666 175.510 -0.017 0.000 1.546 83 N CA -0.150 52.865 53.050 -0.058 0.000 1.015 83 N CB -0.011 38.447 38.487 -0.048 0.000 1.343 83 N HN 0.327 nan 8.380 nan 0.000 0.504 84 W N 0.786 122.169 121.300 0.138 0.000 2.148 84 W HA 0.552 5.212 4.660 -0.000 0.000 0.347 84 W C -0.569 175.981 176.519 0.052 0.000 1.288 84 W CA -0.805 56.617 57.345 0.128 0.000 1.252 84 W CB 0.172 29.678 29.460 0.077 0.000 1.156 84 W HN 0.008 nan 8.180 nan 0.000 0.580 85 A N 3.215 126.210 122.820 0.292 0.000 2.594 85 A HA 0.692 5.012 4.320 -0.001 0.000 0.295 85 A C -1.374 176.287 177.584 0.129 0.000 1.071 85 A CA -1.113 50.998 52.037 0.123 0.000 0.685 85 A CB 1.271 20.242 19.000 -0.049 0.000 1.285 85 A HN 0.671 nan 8.150 nan 0.000 0.405 86 L N 0.935 122.236 121.223 0.129 0.000 2.360 86 L HA 0.414 4.753 4.340 -0.001 0.000 0.271 86 L C -0.838 176.022 176.870 -0.018 0.000 1.057 86 L CA -0.789 54.087 54.840 0.060 0.000 0.803 86 L CB 0.802 42.952 42.059 0.152 0.000 1.207 86 L HN 0.720 nan 8.230 nan 0.000 0.445 87 Y N 2.807 123.161 120.300 0.089 0.000 2.496 87 Y HA 0.068 4.618 4.550 -0.001 0.000 0.334 87 Y C -1.263 174.670 175.900 0.056 0.000 1.080 87 Y CA -1.660 56.469 58.100 0.048 0.000 1.355 87 Y CB 0.043 38.501 38.460 -0.003 0.000 1.193 87 Y HN 0.423 nan 8.280 nan 0.000 0.523 88 P HA -0.177 nan 4.420 nan 0.000 0.220 88 P C 0.659 178.008 177.300 0.082 0.000 1.148 88 P CA 1.749 64.882 63.100 0.055 0.000 0.803 88 P CB 0.408 32.026 31.700 -0.135 0.000 0.782 89 H N -1.669 117.553 119.070 0.255 0.000 2.529 89 H HA 0.321 4.877 4.556 -0.001 0.000 0.277 89 H C 0.961 176.502 175.328 0.356 0.000 1.004 89 H CA 0.133 56.330 56.048 0.248 0.000 1.167 89 H CB -0.145 29.682 29.762 0.109 0.000 1.445 89 H HN 0.238 nan 8.280 nan 0.000 0.554 90 M N 1.211 121.035 119.600 0.374 0.000 2.363 90 M HA 0.155 4.635 4.480 -0.001 0.000 0.343 90 M C 0.711 177.061 176.300 0.085 0.000 1.165 90 M CA -0.599 54.829 55.300 0.213 0.000 1.046 90 M CB 1.810 34.475 32.600 0.109 0.000 1.648 90 M HN 0.050 nan 8.290 nan 0.000 0.452 91 T N -0.659 113.792 114.554 -0.172 0.000 2.734 91 T HA 0.122 4.472 4.350 -0.001 0.000 0.314 91 T C 1.208 175.841 174.700 -0.112 0.000 1.057 91 T CA -0.845 61.019 62.100 -0.394 0.000 1.047 91 T CB 0.606 69.279 68.868 -0.324 0.000 0.991 91 T HN 0.434 nan 8.240 nan 0.000 0.540 92 V N 1.188 121.038 119.914 -0.107 0.000 2.287 92 V HA -0.150 3.970 4.120 -0.001 0.000 0.248 92 V C 2.103 178.209 176.094 0.019 0.000 1.053 92 V CA 2.266 64.551 62.300 -0.025 0.000 1.027 92 V CB -1.422 30.383 31.823 -0.030 0.000 0.646 92 V HN 0.926 nan 8.190 nan 0.000 0.447 93 Y N 1.342 121.601 120.300 -0.069 0.000 2.081 93 Y HA -0.343 4.207 4.550 -0.001 0.000 0.280 93 Y C 2.662 178.563 175.900 0.001 0.000 1.163 93 Y CA 2.595 60.674 58.100 -0.035 0.000 1.135 93 Y CB -0.267 38.167 38.460 -0.045 0.000 0.970 93 Y HN 0.148 nan 8.280 nan 0.000 0.498 94 K N 0.020 120.454 120.400 0.056 0.000 2.155 94 K HA -0.172 4.147 4.320 -0.001 0.000 0.203 94 K C 1.961 178.560 176.600 -0.001 0.000 1.052 94 K CA 1.189 57.471 56.287 -0.009 0.000 0.948 94 K CB -0.232 32.337 32.500 0.115 0.000 0.728 94 K HN 0.394 nan 8.250 nan 0.000 0.448 95 N N 1.015 119.736 118.700 0.036 0.000 2.104 95 N HA -0.176 4.564 4.740 -0.001 0.000 0.190 95 N C 1.812 177.364 175.510 0.070 0.000 1.024 95 N CA 1.514 54.627 53.050 0.105 0.000 0.853 95 N CB -0.098 38.445 38.487 0.094 0.000 1.008 95 N HN 0.280 nan 8.380 nan 0.000 0.424 96 I N 0.711 121.256 120.570 -0.043 0.000 2.406 96 I HA -0.126 4.044 4.170 -0.001 0.000 0.249 96 I C 2.343 178.389 176.117 -0.119 0.000 1.122 96 I CA 0.591 61.839 61.300 -0.086 0.000 1.431 96 I CB -0.245 37.681 38.000 -0.124 0.000 1.087 96 I HN 0.014 nan 8.210 nan 0.000 0.424 97 A N 0.655 123.331 122.820 -0.241 0.000 2.014 97 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 97 A C 2.178 179.756 177.584 -0.009 0.000 1.163 97 A CA 0.956 52.858 52.037 -0.225 0.000 0.652 97 A CB -0.805 17.903 19.000 -0.487 0.000 0.808 97 A HN 0.404 nan 8.150 nan 0.000 0.449 98 F N 1.600 121.501 119.950 -0.082 0.000 2.126 98 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 98 F C -0.731 175.071 175.800 0.003 0.000 1.096 98 F CA 1.677 59.669 58.000 -0.013 0.000 1.255 98 F CB -1.263 37.767 39.000 0.050 0.000 0.997 98 F HN 0.169 nan 8.300 nan 0.000 0.479 99 P HA -0.201 nan 4.420 nan 0.000 0.216 99 P C 2.074 179.279 177.300 -0.158 0.000 1.150 99 P CA 1.821 64.825 63.100 -0.159 0.000 0.843 99 P CB -0.174 31.487 31.700 -0.065 0.000 0.787 100 L N -0.859 120.302 121.223 -0.103 0.000 2.179 100 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 100 L C 2.384 179.207 176.870 -0.078 0.000 1.096 100 L CA 1.221 56.013 54.840 -0.081 0.000 0.779 100 L CB -0.872 41.152 42.059 -0.058 0.000 0.922 100 L HN 0.005 nan 8.230 nan 0.000 0.443 101 E N 0.557 120.714 120.200 -0.073 0.000 2.085 101 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 101 E C 2.321 178.853 176.600 -0.114 0.000 0.994 101 E CA 1.108 57.485 56.400 -0.038 0.000 0.801 101 E CB -0.130 29.619 29.700 0.082 0.000 0.743 101 E HN 0.465 nan 8.360 nan 0.000 0.453 102 L N 0.300 121.358 121.223 -0.275 0.000 2.201 102 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 102 L C 2.581 179.365 176.870 -0.144 0.000 1.105 102 L CA 0.809 55.484 54.840 -0.276 0.000 0.775 102 L CB -0.207 41.585 42.059 -0.446 0.000 0.913 102 L HN 0.019 nan 8.230 nan 0.000 0.440 103 R N 0.437 120.866 120.500 -0.118 0.000 2.313 103 R HA -0.059 4.280 4.340 -0.001 0.000 0.199 103 R C 0.194 176.466 176.300 -0.047 0.000 0.958 103 R CA 0.157 56.214 56.100 -0.072 0.000 1.047 103 R CB 0.282 30.543 30.300 -0.065 0.000 0.955 103 R HN 0.062 nan 8.270 nan 0.000 0.481 104 K N -1.793 118.582 120.400 -0.043 0.000 3.339 104 K HA -0.170 4.150 4.320 -0.001 0.000 0.299 104 K C -0.386 176.207 176.600 -0.012 0.000 1.270 104 K CA 0.953 57.228 56.287 -0.020 0.000 0.875 104 K CB -2.535 29.957 32.500 -0.014 0.000 1.298 104 K HN 0.346 nan 8.250 nan 0.000 0.485 105 A N 2.169 124.979 122.820 -0.017 0.000 2.531 105 A HA 0.288 4.608 4.320 -0.001 0.000 0.236 105 A C -1.396 176.191 177.584 0.005 0.000 1.062 105 A CA -0.447 51.584 52.037 -0.009 0.000 0.760 105 A CB -0.185 18.805 19.000 -0.016 0.000 0.995 105 A HN 0.081 nan 8.150 nan 0.000 0.501 106 P HA 0.117 nan 4.420 nan 0.000 0.269 106 P C 0.478 177.795 177.300 0.028 0.000 1.209 106 P CA -0.225 62.885 63.100 0.017 0.000 0.776 106 P CB 0.695 32.402 31.700 0.013 0.000 0.876 107 R N 2.649 123.173 120.500 0.039 0.000 2.105 107 R HA -0.194 4.145 4.340 -0.001 0.000 0.239 107 R C 2.254 178.591 176.300 0.062 0.000 1.135 107 R CA 2.187 58.324 56.100 0.062 0.000 0.967 107 R CB -0.702 29.635 30.300 0.061 0.000 0.861 107 R HN 0.629 nan 8.270 nan 0.000 0.442 108 E N 0.240 120.464 120.200 0.041 0.000 2.058 108 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 108 E C 1.576 178.196 176.600 0.033 0.000 0.997 108 E CA 1.649 58.069 56.400 0.034 0.000 0.801 108 E CB -0.460 29.253 29.700 0.021 0.000 0.746 108 E HN 0.520 nan 8.360 nan 0.000 0.450 109 E N 0.788 121.003 120.200 0.025 0.000 2.051 109 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 109 E C 2.342 178.954 176.600 0.020 0.000 0.991 109 E CA 1.344 57.754 56.400 0.017 0.000 0.799 109 E CB -0.183 29.521 29.700 0.007 0.000 0.748 109 E HN 0.347 nan 8.360 nan 0.000 0.449 110 I N 1.538 122.125 120.570 0.029 0.000 2.163 110 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 110 I C 2.010 178.161 176.117 0.057 0.000 1.085 110 I CA 1.111 62.423 61.300 0.021 0.000 1.347 110 I CB -0.239 37.779 38.000 0.031 0.000 1.044 110 I HN 0.037 nan 8.210 nan 0.000 0.408 111 D N 0.698 121.172 120.400 0.123 0.000 2.149 111 D HA -0.219 4.421 4.640 -0.001 0.000 0.198 111 D C 2.085 178.450 176.300 0.108 0.000 0.990 111 D CA 1.227 55.340 54.000 0.189 0.000 0.839 111 D CB -0.163 40.720 40.800 0.139 0.000 0.948 111 D HN 0.316 nan 8.370 nan 0.000 0.460 112 K N 1.020 121.454 120.400 0.058 0.000 2.057 112 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 112 K C 1.934 178.544 176.600 0.016 0.000 1.050 112 K CA 0.947 57.253 56.287 0.031 0.000 0.935 112 K CB 0.159 32.669 32.500 0.018 0.000 0.715 112 K HN -0.086 nan 8.250 nan 0.000 0.439 113 K N 0.215 120.619 120.400 0.006 0.000 2.063 113 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 113 K C 1.946 178.534 176.600 -0.021 0.000 1.048 113 K CA 1.521 57.799 56.287 -0.015 0.000 0.928 113 K CB 0.009 32.492 32.500 -0.027 0.000 0.713 113 K HN -0.010 nan 8.250 nan 0.000 0.442 114 V N 1.016 120.923 119.914 -0.012 0.000 2.358 114 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 114 V C 2.335 178.442 176.094 0.020 0.000 1.047 114 V CA 1.630 63.920 62.300 -0.017 0.000 1.035 114 V CB -0.499 31.303 31.823 -0.036 0.000 0.658 114 V HN 0.313 nan 8.190 nan 0.000 0.452 115 R N 0.407 120.933 120.500 0.044 0.000 2.083 115 R HA -0.263 4.076 4.340 -0.001 0.000 0.237 115 R C 2.396 178.693 176.300 -0.004 0.000 1.137 115 R CA 2.369 58.486 56.100 0.028 0.000 0.951 115 R CB -0.340 29.977 30.300 0.028 0.000 0.851 115 R HN 0.689 nan 8.270 nan 0.000 0.434 116 E N 0.027 120.219 120.200 -0.013 0.000 2.031 116 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 116 E C 1.947 178.519 176.600 -0.047 0.000 0.994 116 E CA 1.952 58.334 56.400 -0.030 0.000 0.800 116 E CB -0.012 29.671 29.700 -0.027 0.000 0.752 116 E HN 0.368 nan 8.360 nan 0.000 0.447 117 V N -1.210 118.676 119.914 -0.046 0.000 2.548 117 V HA 0.005 4.125 4.120 -0.001 0.000 0.249 117 V C 2.343 178.397 176.094 -0.066 0.000 1.055 117 V CA 1.437 63.700 62.300 -0.061 0.000 1.065 117 V CB -0.806 30.979 31.823 -0.063 0.000 0.681 117 V HN 0.336 nan 8.190 nan 0.000 0.462 118 A N 0.859 123.649 122.820 -0.049 0.000 1.908 118 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 118 A C 2.331 179.871 177.584 -0.073 0.000 1.181 118 A CA 2.309 54.320 52.037 -0.043 0.000 0.627 118 A CB -0.554 18.439 19.000 -0.011 0.000 0.818 118 A HN 0.634 nan 8.150 nan 0.000 0.445 119 K N -0.945 119.402 120.400 -0.088 0.000 2.031 119 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 119 K C 2.128 178.570 176.600 -0.263 0.000 1.049 119 K CA 1.454 57.656 56.287 -0.143 0.000 0.939 119 K CB -0.297 32.143 32.500 -0.101 0.000 0.717 119 K HN 0.476 nan 8.250 nan 0.000 0.438 120 M N 0.537 120.022 119.600 -0.191 0.000 2.106 120 M HA -0.191 4.289 4.480 -0.001 0.000 0.259 120 M C 1.508 177.673 176.300 -0.225 0.000 1.068 120 M CA 1.339 56.522 55.300 -0.196 0.000 1.100 120 M CB -0.172 32.362 32.600 -0.110 0.000 1.351 120 M HN 0.094 nan 8.290 nan 0.000 0.404 121 L N -1.065 120.065 121.223 -0.154 0.000 2.611 121 L HA 0.054 4.394 4.340 -0.001 0.000 0.229 121 L C 0.194 177.079 176.870 0.025 0.000 1.137 121 L CA 0.679 55.485 54.840 -0.058 0.000 0.901 121 L CB -1.331 40.700 42.059 -0.046 0.000 1.098 121 L HN 0.430 nan 8.230 nan 0.000 0.456 122 H N 0.091 119.148 119.070 -0.022 0.000 2.770 122 H HA -0.167 4.389 4.556 -0.001 0.000 0.309 122 H C 1.220 176.537 175.328 -0.018 0.000 1.206 122 H CA 1.139 57.176 56.048 -0.017 0.000 1.147 122 H CB -1.576 28.177 29.762 -0.015 0.000 1.422 122 H HN 0.536 nan 8.280 nan 0.000 0.420 123 I N -2.413 118.182 120.570 0.042 0.000 4.147 123 I HA 0.073 4.242 4.170 -0.001 0.000 0.329 123 I C 1.617 177.739 176.117 0.008 0.000 1.424 123 I CA -0.055 61.259 61.300 0.022 0.000 1.127 123 I CB 0.366 38.368 38.000 0.002 0.000 1.128 123 I HN -0.050 nan 8.210 nan 0.000 0.417 124 D N 1.767 122.170 120.400 0.005 0.000 2.384 124 D HA -0.202 4.438 4.640 -0.001 0.000 0.222 124 D C 1.301 177.604 176.300 0.004 0.000 0.976 124 D CA 0.732 54.733 54.000 0.002 0.000 0.915 124 D CB 0.075 40.871 40.800 -0.007 0.000 0.896 124 D HN 0.288 nan 8.370 nan 0.000 0.523 125 K N -0.179 120.225 120.400 0.006 0.000 2.393 125 K HA 0.279 4.598 4.320 -0.001 0.000 0.193 125 K C 1.562 178.154 176.600 -0.013 0.000 1.026 125 K CA 0.093 56.379 56.287 -0.001 0.000 1.064 125 K CB 0.281 32.784 32.500 0.005 0.000 0.833 125 K HN 0.223 nan 8.250 nan 0.000 0.521 126 L N 0.016 121.230 121.223 -0.015 0.000 2.728 126 L HA 0.217 4.556 4.340 -0.001 0.000 0.238 126 L C 1.126 177.971 176.870 -0.042 0.000 1.143 126 L CA -0.079 54.741 54.840 -0.034 0.000 0.937 126 L CB -0.086 41.955 42.059 -0.030 0.000 1.225 126 L HN 0.004 nan 8.230 nan 0.000 0.507 127 L N 0.335 121.547 121.223 -0.019 0.000 2.129 127 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 127 L C 2.002 178.849 176.870 -0.039 0.000 1.087 127 L CA 1.185 56.029 54.840 0.006 0.000 0.757 127 L CB -0.396 41.688 42.059 0.042 0.000 0.896 127 L HN 0.463 nan 8.230 nan 0.000 0.434 128 N N -0.270 118.382 118.700 -0.080 0.000 2.412 128 N HA 0.031 4.771 4.740 -0.001 0.000 0.184 128 N C 0.504 175.887 175.510 -0.211 0.000 1.101 128 N CA 0.222 53.196 53.050 -0.127 0.000 0.881 128 N CB 0.341 38.780 38.487 -0.079 0.000 0.969 128 N HN 0.297 nan 8.380 nan 0.000 0.459 129 R N -0.236 120.145 120.500 -0.197 0.000 2.560 129 R HA 0.232 4.572 4.340 -0.001 0.000 0.270 129 R C -0.524 175.559 176.300 -0.360 0.000 1.074 129 R CA -0.357 55.604 56.100 -0.232 0.000 1.140 129 R CB 0.571 30.762 30.300 -0.182 0.000 1.073 129 R HN 0.018 nan 8.270 nan 0.000 0.527 130 Y N 0.638 120.802 120.300 -0.226 0.000 2.376 130 Y HA 0.194 4.744 4.550 -0.000 0.000 0.325 130 Y C -1.337 174.437 175.900 -0.210 0.000 1.199 130 Y CA -2.371 55.637 58.100 -0.152 0.000 1.206 130 Y CB 0.612 39.045 38.460 -0.045 0.000 1.229 130 Y HN 0.469 nan 8.280 nan 0.000 0.480 131 P HA -0.249 nan 4.420 nan 0.000 0.217 131 P C 1.485 178.850 177.300 0.108 0.000 1.151 131 P CA 2.218 65.380 63.100 0.104 0.000 0.849 131 P CB -0.120 31.675 31.700 0.158 0.000 0.787 132 W N 0.291 121.661 121.300 0.116 0.000 2.421 132 W HA -0.116 4.544 4.660 -0.000 0.000 0.270 132 W C 0.772 177.339 176.519 0.081 0.000 1.233 132 W CA 0.730 58.120 57.345 0.075 0.000 1.226 132 W CB -1.398 28.090 29.460 0.046 0.000 1.121 132 W HN 0.138 nan 8.180 nan 0.000 0.579 133 Q N 0.898 120.386 119.800 -0.520 0.000 2.403 133 Q HA 0.232 4.571 4.340 -0.001 0.000 0.203 133 Q C 0.785 176.676 176.000 -0.181 0.000 0.932 133 Q CA 0.254 55.745 55.803 -0.520 0.000 0.945 133 Q CB 0.341 28.620 28.738 -0.764 0.000 1.045 133 Q HN 0.267 nan 8.270 nan 0.000 0.511 134 L N 0.737 121.916 121.223 -0.074 0.000 2.334 134 L HA 0.368 4.708 4.340 -0.001 0.000 0.270 134 L C 0.491 177.386 176.870 0.042 0.000 1.018 134 L CA -0.864 53.969 54.840 -0.011 0.000 0.811 134 L CB 1.640 43.706 42.059 0.011 0.000 1.271 134 L HN 0.046 nan 8.230 nan 0.000 0.443 135 S N -0.104 115.624 115.700 0.047 0.000 2.614 135 S HA 0.215 4.685 4.470 -0.001 0.000 0.265 135 S C 1.154 175.815 174.600 0.102 0.000 1.303 135 S CA -0.137 58.104 58.200 0.067 0.000 1.000 135 S CB 1.424 64.657 63.200 0.054 0.000 0.935 135 S HN 0.801 nan 8.310 nan 0.000 0.551 136 G N 0.998 109.865 108.800 0.112 0.000 2.476 136 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.218 136 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.218 136 G C 1.365 176.383 174.900 0.196 0.000 1.164 136 G CA 0.742 45.939 45.100 0.162 0.000 0.768 136 G HN 1.031 nan 8.290 nan 0.000 0.560 137 G N 0.026 108.903 108.800 0.129 0.000 2.440 137 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 137 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 137 G C 1.820 176.767 174.900 0.079 0.000 1.154 137 G CA 1.195 46.356 45.100 0.102 0.000 0.767 137 G HN 0.517 nan 8.290 nan 0.000 0.552 138 Q N -0.311 119.530 119.800 0.069 0.000 2.046 138 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 138 Q C 2.841 178.871 176.000 0.049 0.000 0.975 138 Q CA 1.309 57.139 55.803 0.045 0.000 0.836 138 Q CB -0.194 28.564 28.738 0.033 0.000 0.896 138 Q HN 0.553 nan 8.270 nan 0.000 0.428 139 Q N 0.256 120.125 119.800 0.114 0.000 2.112 139 Q HA -0.294 4.046 4.340 -0.001 0.000 0.206 139 Q C 2.149 178.154 176.000 0.008 0.000 0.987 139 Q CA 1.674 57.582 55.803 0.175 0.000 0.858 139 Q CB -0.163 28.794 28.738 0.365 0.000 0.905 139 Q HN 0.266 nan 8.270 nan 0.000 0.420 140 Q N 0.953 120.755 119.800 0.003 0.000 2.096 140 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 140 Q C 1.842 177.631 176.000 -0.352 0.000 0.982 140 Q CA 1.582 57.146 55.803 -0.397 0.000 0.850 140 Q CB -0.004 28.725 28.738 -0.014 0.000 0.901 140 Q HN 0.236 nan 8.270 nan 0.000 0.422 141 R N -0.684 119.728 120.500 -0.147 0.000 2.105 141 R HA -0.102 4.237 4.340 -0.001 0.000 0.239 141 R C 2.250 178.468 176.300 -0.137 0.000 1.135 141 R CA 1.513 57.548 56.100 -0.108 0.000 0.967 141 R CB -0.535 29.748 30.300 -0.027 0.000 0.861 141 R HN 0.203 nan 8.270 nan 0.000 0.442 142 V N 1.262 121.096 119.914 -0.133 0.000 2.307 142 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 142 V C 2.602 178.590 176.094 -0.178 0.000 1.045 142 V CA 1.863 64.096 62.300 -0.112 0.000 1.024 142 V CB -0.899 30.894 31.823 -0.051 0.000 0.651 142 V HN 0.368 nan 8.190 nan 0.000 0.449 143 A N 0.158 122.785 122.820 -0.323 0.000 1.903 143 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 143 A C 2.184 179.559 177.584 -0.347 0.000 1.191 143 A CA 2.495 54.268 52.037 -0.440 0.000 0.638 143 A CB -0.655 17.704 19.000 -1.069 0.000 0.823 143 A HN 0.541 nan 8.150 nan 0.000 0.451 144 I N -0.641 119.735 120.570 -0.324 0.000 2.286 144 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 144 I C 2.969 178.991 176.117 -0.159 0.000 1.104 144 I CA 0.882 62.047 61.300 -0.225 0.000 1.397 144 I CB -0.380 37.516 38.000 -0.174 0.000 1.072 144 I HN 0.345 nan 8.210 nan 0.000 0.417 145 A N 1.000 123.738 122.820 -0.137 0.000 1.917 145 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 145 A C 2.453 179.975 177.584 -0.103 0.000 1.182 145 A CA 2.118 54.093 52.037 -0.104 0.000 0.633 145 A CB -0.761 18.186 19.000 -0.087 0.000 0.819 145 A HN 0.407 nan 8.150 nan 0.000 0.448 146 R N -0.368 120.065 120.500 -0.111 0.000 2.152 146 R HA -0.041 4.298 4.340 -0.001 0.000 0.232 146 R C 2.061 178.297 176.300 -0.106 0.000 1.117 146 R CA 1.291 57.336 56.100 -0.092 0.000 0.981 146 R CB -0.365 29.894 30.300 -0.069 0.000 0.870 146 R HN 0.428 nan 8.270 nan 0.000 0.451 147 A N 0.529 123.266 122.820 -0.139 0.000 2.119 147 A HA 0.007 4.327 4.320 -0.001 0.000 0.217 147 A C 1.826 179.340 177.584 -0.117 0.000 1.153 147 A CA 0.724 52.672 52.037 -0.149 0.000 0.692 147 A CB -0.060 18.830 19.000 -0.183 0.000 0.799 147 A HN 0.356 nan 8.150 nan 0.000 0.458 148 L N -1.471 119.691 121.223 -0.102 0.000 2.616 148 L HA 0.114 4.453 4.340 -0.001 0.000 0.229 148 L C 2.008 178.835 176.870 -0.070 0.000 1.110 148 L CA -0.057 54.733 54.840 -0.083 0.000 0.884 148 L CB 0.180 42.192 42.059 -0.078 0.000 1.115 148 L HN 0.182 nan 8.230 nan 0.000 0.481 149 V N 0.760 120.630 119.914 -0.073 0.000 2.568 149 V HA -0.240 3.879 4.120 -0.001 0.000 0.253 149 V C 1.779 177.839 176.094 -0.056 0.000 1.072 149 V CA 1.831 64.092 62.300 -0.065 0.000 1.084 149 V CB -0.255 31.525 31.823 -0.071 0.000 0.676 149 V HN 0.450 nan 8.190 nan 0.000 0.469 150 K N 0.479 120.845 120.400 -0.056 0.000 2.446 150 K HA 0.151 4.470 4.320 -0.001 0.000 0.203 150 K C 0.185 176.761 176.600 -0.039 0.000 1.027 150 K CA 0.262 56.521 56.287 -0.046 0.000 1.166 150 K CB -0.056 32.416 32.500 -0.047 0.000 0.869 150 K HN 0.784 nan 8.250 nan 0.000 0.504 151 E N 0.768 120.944 120.200 -0.041 0.000 2.332 151 E HA -0.178 4.172 4.350 -0.001 0.000 0.162 151 E C -2.416 174.165 176.600 -0.031 0.000 1.637 151 E CA -0.253 56.125 56.400 -0.037 0.000 0.654 151 E CB -1.583 28.099 29.700 -0.029 0.000 1.072 151 E HN 0.161 nan 8.360 nan 0.000 0.336 152 P HA 0.096 nan 4.420 nan 0.000 0.278 152 P C -0.086 177.194 177.300 -0.034 0.000 1.258 152 P CA -0.262 62.819 63.100 -0.031 0.000 0.811 152 P CB 0.877 32.549 31.700 -0.046 0.000 1.063 153 E N -0.822 119.364 120.200 -0.023 0.000 2.415 153 E HA 0.150 4.500 4.350 -0.001 0.000 0.197 153 E C 0.077 176.612 176.600 -0.108 0.000 1.007 153 E CA 0.109 56.481 56.400 -0.047 0.000 0.890 153 E CB 0.675 30.367 29.700 -0.014 0.000 0.891 153 E HN 0.086 nan 8.360 nan 0.000 0.496 154 V N 1.364 121.210 119.914 -0.115 0.000 2.709 154 V HA 0.356 4.475 4.120 -0.001 0.000 0.308 154 V C -1.757 174.261 176.094 -0.126 0.000 1.062 154 V CA -1.002 61.199 62.300 -0.166 0.000 0.901 154 V CB 1.936 33.597 31.823 -0.270 0.000 1.003 154 V HN -0.003 nan 8.190 nan 0.000 0.425 155 L N 7.142 128.280 121.223 -0.141 0.000 2.296 155 L HA 0.674 5.014 4.340 -0.001 0.000 0.286 155 L C -1.049 175.731 176.870 -0.151 0.000 1.023 155 L CA 0.022 54.779 54.840 -0.139 0.000 0.812 155 L CB 1.350 43.329 42.059 -0.134 0.000 1.223 155 L HN 0.629 nan 8.230 nan 0.000 0.421 156 L N 6.764 127.900 121.223 -0.144 0.000 2.349 156 L HA 0.543 4.883 4.340 -0.001 0.000 0.278 156 L C -1.117 175.669 176.870 -0.140 0.000 0.996 156 L CA -0.503 54.253 54.840 -0.139 0.000 0.825 156 L CB 1.597 43.568 42.059 -0.147 0.000 1.243 156 L HN 0.504 nan 8.230 nan 0.000 0.412 157 L N 2.966 124.121 121.223 -0.114 0.000 2.372 157 L HA 0.365 4.705 4.340 -0.001 0.000 0.273 157 L C -0.810 175.972 176.870 -0.147 0.000 0.989 157 L CA -0.459 54.314 54.840 -0.111 0.000 0.841 157 L CB 2.151 44.184 42.059 -0.043 0.000 1.225 157 L HN 0.451 nan 8.230 nan 0.000 0.414 158 D N 3.653 124.022 120.400 -0.051 0.000 2.500 158 D HA 0.135 4.775 4.640 -0.001 0.000 0.219 158 D C 0.454 176.759 176.300 0.009 0.000 1.137 158 D CA -0.154 53.860 54.000 0.022 0.000 0.946 158 D CB 0.460 41.382 40.800 0.203 0.000 1.022 158 D HN 0.515 nan 8.370 nan 0.000 0.518 159 E N 2.740 122.844 120.200 -0.161 0.000 2.210 159 E HA -0.188 4.162 4.350 -0.001 0.000 0.201 159 E C -1.664 174.963 176.600 0.045 0.000 1.339 159 E CA 0.597 56.933 56.400 -0.108 0.000 0.699 159 E CB -0.118 29.608 29.700 0.043 0.000 1.126 159 E HN 0.403 nan 8.360 nan 0.000 0.355 160 P HA -0.149 nan 4.420 nan 0.000 0.219 160 P C 1.357 178.905 177.300 0.413 0.000 1.150 160 P CA 1.021 64.302 63.100 0.302 0.000 0.814 160 P CB 0.046 31.838 31.700 0.154 0.000 0.787 161 L N -0.129 121.257 121.223 0.272 0.000 2.551 161 L HA -0.027 4.313 4.340 -0.001 0.000 0.228 161 L C 2.737 179.722 176.870 0.192 0.000 1.153 161 L CA 0.838 55.834 54.840 0.259 0.000 0.851 161 L CB -1.118 41.076 42.059 0.226 0.000 0.959 161 L HN 0.060 nan 8.230 nan 0.000 0.451 162 S N 0.912 116.709 115.700 0.162 0.000 2.420 162 S HA -0.213 4.256 4.470 -0.001 0.000 0.237 162 S C 1.796 176.433 174.600 0.062 0.000 1.023 162 S CA 1.739 60.009 58.200 0.118 0.000 0.991 162 S CB -0.171 63.101 63.200 0.119 0.000 0.792 162 S HN 0.508 nan 8.310 nan 0.000 0.488 163 N N 1.058 119.774 118.700 0.026 0.000 2.142 163 N HA 0.093 4.833 4.740 -0.001 0.000 0.186 163 N C 0.556 176.062 175.510 -0.007 0.000 1.023 163 N CA 0.626 53.623 53.050 -0.089 0.000 0.852 163 N CB -0.510 37.756 38.487 -0.367 0.000 0.998 163 N HN 0.464 nan 8.380 nan 0.000 0.424 164 L N 1.689 122.961 121.223 0.082 0.000 2.452 164 L HA 0.074 4.414 4.340 -0.001 0.000 0.267 164 L C 0.469 177.380 176.870 0.068 0.000 1.188 164 L CA -0.779 54.117 54.840 0.093 0.000 0.821 164 L CB 0.160 42.304 42.059 0.141 0.000 1.102 164 L HN 0.239 nan 8.230 nan 0.000 0.470 165 D N 0.802 121.236 120.400 0.057 0.000 2.419 165 D HA 0.100 4.740 4.640 -0.001 0.000 0.236 165 D C 0.873 177.205 176.300 0.053 0.000 1.165 165 D CA 0.182 54.211 54.000 0.047 0.000 0.882 165 D CB 1.065 41.889 40.800 0.040 0.000 1.201 165 D HN 0.589 nan 8.370 nan 0.000 0.443 166 A N 1.729 124.577 122.820 0.046 0.000 2.015 166 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 166 A C 2.032 179.640 177.584 0.039 0.000 1.163 166 A CA 0.722 52.786 52.037 0.045 0.000 0.646 166 A CB -0.531 18.494 19.000 0.040 0.000 0.806 166 A HN 0.605 nan 8.150 nan 0.000 0.448 167 L N -1.215 120.029 121.223 0.035 0.000 2.049 167 L HA -0.046 4.293 4.340 -0.001 0.000 0.203 167 L C 2.466 179.354 176.870 0.031 0.000 1.074 167 L CA 1.277 56.135 54.840 0.029 0.000 0.749 167 L CB -1.592 40.482 42.059 0.025 0.000 0.907 167 L HN 0.433 nan 8.230 nan 0.000 0.439 168 L N 0.409 121.655 121.223 0.039 0.000 2.043 168 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 168 L C 2.786 179.687 176.870 0.051 0.000 1.075 168 L CA 1.655 56.521 54.840 0.044 0.000 0.752 168 L CB -0.702 41.391 42.059 0.056 0.000 0.891 168 L HN 0.168 nan 8.230 nan 0.000 0.432 169 R N -0.923 119.614 120.500 0.062 0.000 2.159 169 R HA -0.261 4.079 4.340 -0.001 0.000 0.249 169 R C 2.365 178.694 176.300 0.049 0.000 1.136 169 R CA 2.474 58.616 56.100 0.071 0.000 0.951 169 R CB -0.626 29.716 30.300 0.071 0.000 0.876 169 R HN 0.422 nan 8.270 nan 0.000 0.440 170 L N 0.220 121.462 121.223 0.032 0.000 2.043 170 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 170 L C 2.520 179.393 176.870 0.004 0.000 1.075 170 L CA 1.599 56.447 54.840 0.013 0.000 0.752 170 L CB -0.342 41.721 42.059 0.007 0.000 0.891 170 L HN 0.348 nan 8.230 nan 0.000 0.432 171 E N -0.671 119.534 120.200 0.009 0.000 2.028 171 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 171 E C 2.219 178.821 176.600 0.004 0.000 0.988 171 E CA 1.418 57.819 56.400 0.001 0.000 0.799 171 E CB -0.039 29.663 29.700 0.003 0.000 0.755 171 E HN 0.268 nan 8.360 nan 0.000 0.447 172 V N 2.335 122.263 119.914 0.024 0.000 2.594 172 V HA -0.264 3.856 4.120 -0.001 0.000 0.253 172 V C 2.436 178.549 176.094 0.031 0.000 1.069 172 V CA 2.092 64.413 62.300 0.035 0.000 1.082 172 V CB -0.764 31.099 31.823 0.066 0.000 0.680 172 V HN 0.311 nan 8.190 nan 0.000 0.469 173 R N 1.348 121.861 120.500 0.022 0.000 2.115 173 R HA -0.005 4.335 4.340 -0.001 0.000 0.226 173 R C 2.173 178.433 176.300 -0.067 0.000 1.100 173 R CA 1.516 57.610 56.100 -0.010 0.000 0.980 173 R CB -0.635 29.657 30.300 -0.014 0.000 0.875 173 R HN 0.372 nan 8.270 nan 0.000 0.445 174 A N 1.427 124.213 122.820 -0.057 0.000 1.968 174 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 174 A C 2.097 179.651 177.584 -0.050 0.000 1.169 174 A CA 1.070 53.064 52.037 -0.072 0.000 0.638 174 A CB -0.348 18.616 19.000 -0.060 0.000 0.812 174 A HN 0.420 nan 8.150 nan 0.000 0.446 175 E N -0.174 120.011 120.200 -0.026 0.000 2.106 175 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 175 E C 1.863 178.469 176.600 0.010 0.000 0.984 175 E CA 1.233 57.628 56.400 -0.009 0.000 0.806 175 E CB -0.151 29.546 29.700 -0.004 0.000 0.750 175 E HN 0.464 nan 8.360 nan 0.000 0.458 176 L N 1.394 122.626 121.223 0.015 0.000 2.093 176 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 176 L C 2.213 179.118 176.870 0.059 0.000 1.085 176 L CA 1.588 56.457 54.840 0.049 0.000 0.755 176 L CB -0.390 41.716 42.059 0.078 0.000 0.904 176 L HN -0.110 nan 8.230 nan 0.000 0.435 177 K N -0.051 120.332 120.400 -0.028 0.000 2.097 177 K HA -0.187 4.132 4.320 -0.001 0.000 0.205 177 K C 2.366 178.958 176.600 -0.014 0.000 1.050 177 K CA 1.196 57.437 56.287 -0.078 0.000 0.938 177 K CB -0.115 32.248 32.500 -0.230 0.000 0.718 177 K HN 0.213 nan 8.250 nan 0.000 0.442 178 R N 0.699 121.191 120.500 -0.013 0.000 2.081 178 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 178 R C 2.360 178.677 176.300 0.027 0.000 1.131 178 R CA 1.154 57.256 56.100 0.003 0.000 0.960 178 R CB -0.464 29.838 30.300 0.003 0.000 0.856 178 R HN 0.127 nan 8.270 nan 0.000 0.436 179 L N 0.212 121.459 121.223 0.040 0.000 2.046 179 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 179 L C 2.721 179.612 176.870 0.036 0.000 1.077 179 L CA 1.498 56.361 54.840 0.039 0.000 0.747 179 L CB -0.635 41.447 42.059 0.039 0.000 0.896 179 L HN 0.323 nan 8.230 nan 0.000 0.432 180 Q N 0.615 120.456 119.800 0.067 0.000 2.170 180 Q HA -0.241 4.099 4.340 -0.001 0.000 0.203 180 Q C 2.108 178.143 176.000 0.058 0.000 0.976 180 Q CA 1.643 57.495 55.803 0.081 0.000 0.858 180 Q CB 0.138 29.006 28.738 0.216 0.000 0.907 180 Q HN 0.292 nan 8.270 nan 0.000 0.433 181 K N 0.809 121.239 120.400 0.050 0.000 2.001 181 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 181 K C 1.929 178.538 176.600 0.015 0.000 1.048 181 K CA 1.676 57.980 56.287 0.028 0.000 0.932 181 K CB -0.199 32.308 32.500 0.013 0.000 0.715 181 K HN 0.244 nan 8.250 nan 0.000 0.437 182 E N -0.064 120.143 120.200 0.013 0.000 2.204 182 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 182 E C 1.569 178.167 176.600 -0.005 0.000 0.990 182 E CA 0.855 57.258 56.400 0.004 0.000 0.821 182 E CB 0.059 29.763 29.700 0.007 0.000 0.750 182 E HN 0.226 nan 8.360 nan 0.000 0.477 183 L N -0.809 120.411 121.223 -0.006 0.000 2.270 183 L HA 0.146 4.486 4.340 -0.001 0.000 0.210 183 L C 1.693 178.554 176.870 -0.016 0.000 1.104 183 L CA 0.429 55.259 54.840 -0.016 0.000 0.804 183 L CB -0.170 41.875 42.059 -0.023 0.000 0.937 183 L HN 0.337 nan 8.230 nan 0.000 0.450 184 G N 1.475 110.271 108.800 -0.006 0.000 2.258 184 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.274 184 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.274 184 G C 0.241 175.129 174.900 -0.021 0.000 1.021 184 G CA 0.498 45.594 45.100 -0.007 0.000 0.798 184 G HN 0.390 nan 8.290 nan 0.000 0.507 185 I N 1.347 121.899 120.570 -0.030 0.000 2.441 185 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 185 I C 0.850 176.922 176.117 -0.075 0.000 1.049 185 I CA -0.463 60.804 61.300 -0.055 0.000 1.381 185 I CB 0.682 38.645 38.000 -0.063 0.000 1.409 185 I HN 0.080 nan 8.210 nan 0.000 0.523 186 T N 5.842 120.338 114.554 -0.097 0.000 2.871 186 T HA 0.082 4.432 4.350 -0.001 0.000 0.296 186 T C -0.138 174.466 174.700 -0.161 0.000 0.998 186 T CA 0.267 62.295 62.100 -0.121 0.000 1.162 186 T CB -0.020 68.755 68.868 -0.154 0.000 0.947 186 T HN 0.639 nan 8.240 nan 0.000 0.536 187 T N 3.319 117.755 114.554 -0.196 0.000 2.881 187 T HA 0.505 4.855 4.350 -0.001 0.000 0.290 187 T C -0.487 174.022 174.700 -0.319 0.000 1.000 187 T CA -0.591 61.326 62.100 -0.306 0.000 0.978 187 T CB 1.407 69.979 68.868 -0.494 0.000 0.997 187 T HN 0.329 nan 8.240 nan 0.000 0.443 188 V N 3.837 123.612 119.914 -0.231 0.000 2.409 188 V HA 0.459 4.578 4.120 -0.001 0.000 0.291 188 V C -1.278 174.771 176.094 -0.074 0.000 1.020 188 V CA -0.876 61.347 62.300 -0.129 0.000 0.848 188 V CB 1.162 32.943 31.823 -0.070 0.000 0.990 188 V HN 0.879 nan 8.190 nan 0.000 0.430 189 Y N 4.431 124.636 120.300 -0.160 0.000 2.338 189 Y HA 0.628 5.178 4.550 -0.000 0.000 0.328 189 Y C -0.370 175.570 175.900 0.067 0.000 0.965 189 Y CA -0.634 57.427 58.100 -0.064 0.000 1.208 189 Y CB 1.710 40.151 38.460 -0.031 0.000 1.132 189 Y HN 0.437 nan 8.280 nan 0.000 0.469 190 V N 5.823 125.647 119.914 -0.150 0.000 2.461 190 V HA 0.472 4.591 4.120 -0.001 0.000 0.275 190 V C 0.110 176.121 176.094 -0.139 0.000 1.047 190 V CA 0.112 62.382 62.300 -0.050 0.000 0.955 190 V CB 1.225 33.048 31.823 -0.000 0.000 0.988 190 V HN 0.849 nan 8.190 nan 0.000 0.471 191 T N 2.516 117.108 114.554 0.063 0.000 2.889 191 T HA 0.331 4.681 4.350 -0.001 0.000 0.315 191 T C 0.383 175.198 174.700 0.193 0.000 1.291 191 T CA -0.498 61.650 62.100 0.079 0.000 1.028 191 T CB 1.347 70.304 68.868 0.149 0.000 1.235 191 T HN 0.897 nan 8.240 nan 0.000 0.491 192 H N 1.361 120.552 119.070 0.203 0.000 2.539 192 H HA 0.243 4.798 4.556 -0.000 0.000 0.269 192 H C -0.220 175.257 175.328 0.247 0.000 0.980 192 H CA -0.252 55.973 56.048 0.296 0.000 1.152 192 H CB 0.431 30.343 29.762 0.250 0.000 1.407 192 H HN 0.380 nan 8.280 nan 0.000 0.564 193 D N 2.487 122.790 120.400 -0.162 0.000 2.441 193 D HA -0.018 4.621 4.640 -0.001 0.000 0.221 193 D C 1.207 177.511 176.300 0.007 0.000 1.156 193 D CA -0.293 53.628 54.000 -0.131 0.000 0.896 193 D CB 1.329 42.021 40.800 -0.180 0.000 1.028 193 D HN 0.497 nan 8.370 nan 0.000 0.509 194 Q N 3.423 123.201 119.800 -0.036 0.000 2.112 194 Q HA -0.208 4.131 4.340 -0.001 0.000 0.206 194 Q C 1.697 177.706 176.000 0.015 0.000 0.987 194 Q CA 2.018 57.824 55.803 0.004 0.000 0.858 194 Q CB -0.445 28.227 28.738 -0.109 0.000 0.905 194 Q HN 0.322 nan 8.270 nan 0.000 0.420 195 A N 0.522 123.332 122.820 -0.017 0.000 1.898 195 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 195 A C 2.095 179.667 177.584 -0.019 0.000 1.181 195 A CA 1.458 53.483 52.037 -0.021 0.000 0.620 195 A CB -0.679 18.306 19.000 -0.025 0.000 0.819 195 A HN 0.561 nan 8.150 nan 0.000 0.442 196 E N -0.216 119.985 120.200 0.002 0.000 2.051 196 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 196 E C 2.213 178.812 176.600 -0.002 0.000 0.991 196 E CA 1.089 57.495 56.400 0.011 0.000 0.799 196 E CB -0.279 29.472 29.700 0.085 0.000 0.748 196 E HN 0.535 nan 8.360 nan 0.000 0.449 197 A N 0.880 123.744 122.820 0.073 0.000 1.873 197 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 197 A C 2.202 179.789 177.584 0.005 0.000 1.193 197 A CA 1.552 53.643 52.037 0.090 0.000 0.629 197 A CB -0.863 18.237 19.000 0.166 0.000 0.826 197 A HN 0.317 nan 8.150 nan 0.000 0.447 198 L N -1.179 120.045 121.223 0.003 0.000 2.141 198 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 198 L C 2.924 179.743 176.870 -0.085 0.000 1.094 198 L CA 0.936 55.759 54.840 -0.029 0.000 0.763 198 L CB -0.426 41.611 42.059 -0.037 0.000 0.908 198 L HN 0.460 nan 8.230 nan 0.000 0.437 199 A N -0.789 121.967 122.820 -0.107 0.000 2.021 199 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 199 A C 2.175 179.627 177.584 -0.219 0.000 1.163 199 A CA 0.895 52.849 52.037 -0.139 0.000 0.676 199 A CB -0.095 18.835 19.000 -0.116 0.000 0.818 199 A HN 0.345 nan 8.150 nan 0.000 0.453 200 M N -0.951 118.459 119.600 -0.317 0.000 2.653 200 M HA 0.271 4.750 4.480 -0.001 0.000 0.259 200 M C 1.027 176.855 176.300 -0.787 0.000 1.244 200 M CA 0.369 55.302 55.300 -0.612 0.000 1.163 200 M CB 0.173 32.270 32.600 -0.838 0.000 1.309 200 M HN 0.290 nan 8.290 nan 0.000 0.509 201 A N 0.857 123.405 122.820 -0.453 0.000 2.316 201 A HA 0.181 4.501 4.320 -0.001 0.000 0.284 201 A C 0.240 177.766 177.584 -0.096 0.000 1.115 201 A CA -0.497 51.401 52.037 -0.232 0.000 0.812 201 A CB 0.363 19.390 19.000 0.046 0.000 1.064 201 A HN 0.233 nan 8.150 nan 0.000 0.489 202 D N 0.570 120.981 120.400 0.019 0.000 2.120 202 D HA 0.009 4.649 4.640 -0.001 0.000 0.202 202 D C 0.510 176.848 176.300 0.062 0.000 0.972 202 D CA 1.323 55.347 54.000 0.040 0.000 0.837 202 D CB 0.200 41.045 40.800 0.074 0.000 0.989 202 D HN 0.542 nan 8.370 nan 0.000 0.469 203 R N -0.277 120.283 120.500 0.100 0.000 2.771 203 R HA 0.620 4.960 4.340 -0.001 0.000 0.274 203 R C -0.802 175.576 176.300 0.129 0.000 0.987 203 R CA -0.655 55.505 56.100 0.101 0.000 0.908 203 R CB 2.460 32.815 30.300 0.091 0.000 1.213 203 R HN -0.119 nan 8.270 nan 0.000 0.468 204 I N 1.397 122.043 120.570 0.126 0.000 2.389 204 I HA 0.378 4.548 4.170 -0.001 0.000 0.288 204 I C -0.232 175.967 176.117 0.138 0.000 0.999 204 I CA -0.683 60.706 61.300 0.148 0.000 1.129 204 I CB 2.087 40.180 38.000 0.155 0.000 1.288 204 I HN 0.597 nan 8.210 nan 0.000 0.444 205 A N 6.885 129.786 122.820 0.135 0.000 2.294 205 A HA 0.564 4.884 4.320 -0.001 0.000 0.316 205 A C -0.265 177.391 177.584 0.121 0.000 1.359 205 A CA -0.449 51.657 52.037 0.114 0.000 0.956 205 A CB 0.285 19.341 19.000 0.093 0.000 1.155 205 A HN 0.481 nan 8.150 nan 0.000 0.544 206 V N 5.155 125.146 119.914 0.128 0.000 2.439 206 V HA 0.122 4.241 4.120 -0.001 0.000 0.271 206 V C 0.039 176.171 176.094 0.062 0.000 1.040 206 V CA -0.002 62.376 62.300 0.131 0.000 1.002 206 V CB 0.067 32.002 31.823 0.188 0.000 1.000 206 V HN 0.617 nan 8.190 nan 0.000 0.477 207 I N 5.937 126.520 120.570 0.021 0.000 2.412 207 I HA 0.640 4.810 4.170 -0.001 0.000 0.296 207 I C 0.156 176.179 176.117 -0.156 0.000 0.987 207 I CA -0.543 60.729 61.300 -0.047 0.000 1.180 207 I CB 1.415 39.408 38.000 -0.012 0.000 1.340 207 I HN 0.510 nan 8.210 nan 0.000 0.455 208 R N 4.085 124.435 120.500 -0.249 0.000 2.512 208 R HA 0.179 4.519 4.340 -0.001 0.000 0.291 208 R C -0.647 175.460 176.300 -0.322 0.000 1.097 208 R CA -0.541 55.289 56.100 -0.451 0.000 0.940 208 R CB 1.132 30.948 30.300 -0.806 0.000 1.198 208 R HN 0.677 nan 8.270 nan 0.000 0.429 209 E N 1.887 121.941 120.200 -0.243 0.000 2.389 209 E HA -0.210 4.140 4.350 -0.001 0.000 0.243 209 E C 0.548 177.044 176.600 -0.174 0.000 1.154 209 E CA 1.593 57.884 56.400 -0.181 0.000 0.723 209 E CB -1.380 28.187 29.700 -0.221 0.000 1.261 209 E HN 1.127 nan 8.360 nan 0.000 0.390 210 G N -0.485 108.232 108.800 -0.139 0.000 2.148 210 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.254 210 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.254 210 G C 0.072 174.896 174.900 -0.125 0.000 0.981 210 G CA 0.503 45.520 45.100 -0.138 0.000 0.670 210 G HN 0.506 nan 8.290 nan 0.000 0.528 211 E N -0.624 119.495 120.200 -0.134 0.000 2.292 211 E HA 0.589 4.939 4.350 -0.001 0.000 0.272 211 E C 0.095 176.628 176.600 -0.112 0.000 0.881 211 E CA -1.104 55.217 56.400 -0.131 0.000 0.754 211 E CB 1.125 30.717 29.700 -0.179 0.000 1.201 211 E HN 0.188 nan 8.360 nan 0.000 0.425 212 I N 5.970 126.498 120.570 -0.070 0.000 2.347 212 I HA 0.000 4.170 4.170 -0.001 0.000 0.294 212 I C 0.777 176.862 176.117 -0.053 0.000 1.090 212 I CA -0.211 61.067 61.300 -0.036 0.000 1.314 212 I CB 0.559 38.563 38.000 0.006 0.000 1.423 212 I HN 0.640 nan 8.210 nan 0.000 0.503 213 L N 5.131 126.313 121.223 -0.069 0.000 2.109 213 L HA 0.036 4.376 4.340 -0.001 0.000 0.207 213 L C 0.763 177.695 176.870 0.102 0.000 1.086 213 L CA 1.574 56.355 54.840 -0.098 0.000 0.760 213 L CB -0.491 41.514 42.059 -0.089 0.000 0.910 213 L HN 0.674 nan 8.230 nan 0.000 0.437 214 Q N -1.705 118.169 119.800 0.124 0.000 2.545 214 Q HA 0.464 4.804 4.340 -0.001 0.000 0.273 214 Q C -2.060 174.017 176.000 0.128 0.000 0.975 214 Q CA -0.403 55.497 55.803 0.162 0.000 0.876 214 Q CB 1.980 30.850 28.738 0.219 0.000 1.472 214 Q HN -0.214 nan 8.270 nan 0.000 0.389 215 V N 1.591 121.575 119.914 0.116 0.000 2.638 215 V HA 0.988 5.108 4.120 -0.001 0.000 0.306 215 V C 0.021 176.177 176.094 0.103 0.000 1.052 215 V CA 0.181 62.544 62.300 0.105 0.000 0.885 215 V CB 1.628 33.502 31.823 0.085 0.000 0.999 215 V HN 0.899 nan 8.190 nan 0.000 0.424 216 G N 1.774 110.638 108.800 0.107 0.000 2.506 216 G HA2 0.587 4.547 3.960 -0.001 0.000 0.292 216 G HA3 0.587 4.547 3.960 -0.001 0.000 0.292 216 G C -0.482 174.478 174.900 0.101 0.000 1.425 216 G CA 0.052 45.212 45.100 0.101 0.000 0.788 216 G HN 0.844 nan 8.290 nan 0.000 0.490 217 T N -0.729 113.881 114.554 0.093 0.000 2.802 217 T HA 0.367 4.717 4.350 -0.001 0.000 0.305 217 T C -1.279 173.482 174.700 0.102 0.000 1.053 217 T CA -0.429 61.722 62.100 0.086 0.000 1.058 217 T CB 1.329 70.241 68.868 0.075 0.000 0.988 217 T HN 0.146 nan 8.240 nan 0.000 0.539 218 P HA -0.160 nan 4.420 nan 0.000 0.217 218 P C 1.176 178.556 177.300 0.133 0.000 1.162 218 P CA 1.364 64.514 63.100 0.084 0.000 0.901 218 P CB -0.065 31.651 31.700 0.027 0.000 0.793 219 D N -0.925 119.573 120.400 0.164 0.000 2.117 219 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 219 D C 1.950 178.455 176.300 0.341 0.000 0.987 219 D CA 1.099 55.288 54.000 0.316 0.000 0.829 219 D CB -0.528 40.430 40.800 0.263 0.000 0.961 219 D HN 0.345 nan 8.370 nan 0.000 0.460 220 E N 0.063 120.393 120.200 0.217 0.000 2.051 220 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 220 E C 2.335 179.047 176.600 0.186 0.000 0.991 220 E CA 1.361 57.873 56.400 0.187 0.000 0.799 220 E CB 0.033 29.812 29.700 0.132 0.000 0.748 220 E HN 0.274 nan 8.360 nan 0.000 0.449 221 V N -1.102 118.917 119.914 0.175 0.000 2.548 221 V HA -0.207 3.913 4.120 -0.001 0.000 0.249 221 V C 2.052 178.238 176.094 0.154 0.000 1.055 221 V CA 1.421 63.822 62.300 0.168 0.000 1.065 221 V CB -0.810 31.115 31.823 0.169 0.000 0.681 221 V HN 0.206 nan 8.190 nan 0.000 0.462 222 Y N 0.235 120.534 120.300 -0.001 0.000 2.206 222 Y HA -0.008 4.541 4.550 -0.000 0.000 0.292 222 Y C 2.316 178.104 175.900 -0.187 0.000 1.123 222 Y CA 1.871 59.874 58.100 -0.161 0.000 1.142 222 Y CB -0.060 38.178 38.460 -0.370 0.000 1.006 222 Y HN 0.248 nan 8.280 nan 0.000 0.518 223 Y N -0.520 119.931 120.300 0.252 0.000 2.503 223 Y HA 0.184 4.734 4.550 -0.001 0.000 0.278 223 Y C 0.530 176.496 175.900 0.110 0.000 1.111 223 Y CA 0.434 58.643 58.100 0.182 0.000 1.270 223 Y CB 0.381 38.963 38.460 0.203 0.000 1.063 223 Y HN -0.199 nan 8.280 nan 0.000 0.548 224 K N 1.056 121.592 120.400 0.226 0.000 3.084 224 K HA 0.290 4.610 4.320 -0.001 0.000 0.172 224 K C -3.080 173.599 176.600 0.131 0.000 1.078 224 K CA -1.697 54.681 56.287 0.151 0.000 0.875 224 K CB 0.670 33.243 32.500 0.122 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.597 225 P HA 0.133 nan 4.420 nan 0.000 0.271 225 P C 0.262 177.677 177.300 0.192 0.000 1.226 225 P CA -0.081 63.136 63.100 0.195 0.000 0.765 225 P CB 1.183 33.030 31.700 0.246 0.000 0.835 226 K N 2.052 122.541 120.400 0.147 0.000 2.262 226 K HA 0.031 4.351 4.320 -0.001 0.000 0.200 226 K C 0.124 176.505 176.600 -0.364 0.000 1.049 226 K CA 1.019 57.252 56.287 -0.090 0.000 0.979 226 K CB 0.054 32.509 32.500 -0.075 0.000 0.773 226 K HN 0.501 nan 8.250 nan 0.000 0.474 227 Y N -0.053 120.401 120.300 0.256 0.000 2.576 227 Y HA 0.187 4.736 4.550 -0.001 0.000 0.346 227 Y C 1.057 176.976 175.900 0.032 0.000 1.018 227 Y CA -1.135 57.086 58.100 0.201 0.000 1.050 227 Y CB 1.363 39.883 38.460 0.100 0.000 1.280 227 Y HN -0.345 nan 8.280 nan 0.000 0.474 228 K N 0.846 121.077 120.400 -0.283 0.000 2.063 228 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 228 K C 1.748 178.148 176.600 -0.333 0.000 1.048 228 K CA 1.963 57.672 56.287 -0.964 0.000 0.928 228 K CB -0.226 31.601 32.500 -1.122 0.000 0.713 228 K HN 0.742 nan 8.250 nan 0.000 0.442 229 F N 1.269 121.102 119.950 -0.195 0.000 2.171 229 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 229 F C 1.818 177.661 175.800 0.071 0.000 1.090 229 F CA 1.185 59.148 58.000 -0.061 0.000 1.293 229 F CB -0.104 38.851 39.000 -0.075 0.000 1.013 229 F HN -0.190 nan 8.300 nan 0.000 0.486 230 V N 0.348 120.425 119.914 0.272 0.000 2.295 230 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 230 V C 2.765 178.936 176.094 0.128 0.000 1.049 230 V CA 1.991 64.429 62.300 0.229 0.000 1.024 230 V CB -1.701 30.293 31.823 0.285 0.000 0.648 230 V HN 0.534 nan 8.190 nan 0.000 0.447 231 G N 0.018 108.903 108.800 0.142 0.000 2.418 231 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.217 231 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.217 231 G C 1.551 176.494 174.900 0.072 0.000 1.158 231 G CA 0.873 46.047 45.100 0.125 0.000 0.771 231 G HN 0.610 nan 8.290 nan 0.000 0.545 232 G N -0.612 108.281 108.800 0.155 0.000 2.650 232 G HA2 0.018 3.977 3.960 -0.001 0.000 0.214 232 G HA3 0.018 3.977 3.960 -0.001 0.000 0.214 232 G C 1.267 176.126 174.900 -0.068 0.000 1.136 232 G CA 0.222 45.385 45.100 0.104 0.000 0.789 232 G HN 0.347 nan 8.290 nan 0.000 0.536 233 F N 0.459 120.225 119.950 -0.305 0.000 2.746 233 F HA 0.486 5.013 4.527 -0.001 0.000 0.297 233 F C 0.682 176.421 175.800 -0.102 0.000 1.113 233 F CA -0.466 57.358 58.000 -0.294 0.000 1.367 233 F CB 0.395 39.124 39.000 -0.451 0.000 1.111 233 F HN -0.175 nan 8.300 nan 0.000 0.590 234 L N -0.141 121.066 121.223 -0.026 0.000 2.334 234 L HA 0.711 5.051 4.340 -0.001 0.000 0.273 234 L C 0.323 177.210 176.870 0.028 0.000 1.013 234 L CA -0.467 54.386 54.840 0.022 0.000 0.816 234 L CB 1.241 43.382 42.059 0.136 0.000 1.278 234 L HN 0.134 nan 8.230 nan 0.000 0.431 235 G N 1.790 110.683 108.800 0.155 0.000 2.690 235 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.686 235 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.686 235 G C -1.298 173.642 174.900 0.067 0.000 1.277 235 G CA -0.829 44.409 45.100 0.230 0.000 0.799 235 G HN 0.655 nan 8.290 nan 0.000 0.613 236 N N 1.085 119.845 118.700 0.101 0.000 2.519 236 N HA 0.600 5.340 4.740 -0.001 0.000 0.286 236 N C -2.349 173.238 175.510 0.127 0.000 1.079 236 N CA -1.064 52.019 53.050 0.055 0.000 0.878 236 N CB 1.900 40.407 38.487 0.033 0.000 1.375 236 N HN 0.440 nan 8.380 nan 0.000 0.514 237 P HA 0.388 nan 4.420 nan 0.000 0.274 237 P C -2.442 174.820 177.300 -0.062 0.000 1.246 237 P CA -0.815 62.253 63.100 -0.054 0.000 0.795 237 P CB 0.324 31.939 31.700 -0.140 0.000 1.006 238 P HA 0.154 nan 4.420 nan 0.000 0.297 238 P C -0.192 176.918 177.300 -0.317 0.000 1.303 238 P CA -0.565 62.430 63.100 -0.175 0.000 0.753 238 P CB 0.477 32.075 31.700 -0.169 0.000 1.281 239 M N 1.010 120.362 119.600 -0.413 0.000 2.251 239 M HA 0.013 4.493 4.480 -0.001 0.000 0.343 239 M C 0.232 175.884 176.300 -1.080 0.000 1.245 239 M CA 0.471 55.358 55.300 -0.688 0.000 1.061 239 M CB -0.184 32.036 32.600 -0.633 0.000 1.723 239 M HN 0.175 nan 8.290 nan 0.000 0.449 240 N N 3.817 121.824 118.700 -1.154 0.000 2.513 240 N HA 0.435 5.175 4.740 -0.001 0.000 0.274 240 N C -1.608 173.104 175.510 -1.330 0.000 1.189 240 N CA 0.264 52.605 53.050 -1.181 0.000 0.975 240 N CB 0.743 38.352 38.487 -1.464 0.000 1.157 240 N HN 0.433 nan 8.380 nan 0.000 0.465 241 F N -0.334 119.451 119.950 -0.275 0.000 2.581 241 F HA 0.434 4.960 4.527 -0.001 0.000 0.311 241 F C -0.208 175.583 175.800 -0.015 0.000 1.113 241 F CA -0.843 57.095 58.000 -0.104 0.000 0.935 241 F CB 1.520 40.459 39.000 -0.103 0.000 1.232 241 F HN -0.042 nan 8.300 nan 0.000 0.445 242 V N 1.928 122.009 119.914 0.278 0.000 2.638 242 V HA 0.362 4.482 4.120 -0.001 0.000 0.306 242 V C -0.439 175.755 176.094 0.166 0.000 1.052 242 V CA -1.058 61.361 62.300 0.198 0.000 0.885 242 V CB 2.066 34.017 31.823 0.213 0.000 0.999 242 V HN 0.697 nan 8.190 nan 0.000 0.424 243 E N 2.405 122.670 120.200 0.109 0.000 2.343 243 E HA 0.703 5.053 4.350 -0.001 0.000 0.269 243 E C -0.203 176.440 176.600 0.071 0.000 1.047 243 E CA -0.194 56.254 56.400 0.081 0.000 0.874 243 E CB 1.775 31.505 29.700 0.051 0.000 1.033 243 E HN 0.857 nan 8.360 nan 0.000 0.409 244 A N 2.802 125.659 122.820 0.061 0.000 2.566 244 A HA 0.572 4.891 4.320 -0.001 0.000 0.292 244 A C -1.149 176.456 177.584 0.035 0.000 1.112 244 A CA -0.819 51.246 52.037 0.047 0.000 0.707 244 A CB 1.504 20.534 19.000 0.050 0.000 1.302 244 A HN 0.491 nan 8.150 nan 0.000 0.409 245 K N 0.490 120.907 120.400 0.028 0.000 2.270 245 K HA 0.555 4.875 4.320 -0.001 0.000 0.255 245 K C -1.175 175.437 176.600 0.020 0.000 0.936 245 K CA -0.686 55.614 56.287 0.022 0.000 0.809 245 K CB 2.228 34.740 32.500 0.019 0.000 1.131 245 K HN 0.389 nan 8.250 nan 0.000 0.427 246 V N 3.607 123.532 119.914 0.017 0.000 2.415 246 V HA 0.082 4.202 4.120 -0.001 0.000 0.267 246 V C -0.228 175.875 176.094 0.015 0.000 1.042 246 V CA 0.192 62.502 62.300 0.016 0.000 1.000 246 V CB 0.087 31.920 31.823 0.015 0.000 1.015 246 V HN 0.735 nan 8.190 nan 0.000 0.478 247 E N 3.235 123.444 120.200 0.014 0.000 2.260 247 E HA 0.353 4.703 4.350 -0.001 0.000 0.266 247 E C -0.712 175.895 176.600 0.011 0.000 0.887 247 E CA -0.718 55.689 56.400 0.013 0.000 0.777 247 E CB 1.457 31.165 29.700 0.012 0.000 1.205 247 E HN 0.744 nan 8.360 nan 0.000 0.414 248 D N 2.194 122.600 120.400 0.010 0.000 2.708 248 D HA -0.198 4.441 4.640 -0.001 0.000 0.236 248 D C 0.793 177.099 176.300 0.009 0.000 1.146 248 D CA 1.689 55.694 54.000 0.009 0.000 0.662 248 D CB -0.952 39.852 40.800 0.008 0.000 1.059 248 D HN 0.946 nan 8.370 nan 0.000 0.428 249 G N -0.831 107.976 108.800 0.012 0.000 2.168 249 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.257 249 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.257 249 G C 0.318 175.226 174.900 0.014 0.000 0.997 249 G CA 0.883 45.990 45.100 0.013 0.000 0.708 249 G HN 0.534 nan 8.290 nan 0.000 0.520 250 K N -0.922 119.487 120.400 0.014 0.000 2.350 250 K HA 0.694 5.014 4.320 -0.001 0.000 0.241 250 K C 0.015 176.625 176.600 0.017 0.000 0.994 250 K CA -1.076 55.220 56.287 0.014 0.000 0.839 250 K CB 1.654 34.160 32.500 0.011 0.000 1.244 250 K HN 0.053 nan 8.250 nan 0.000 0.443 251 L N 2.519 123.753 121.223 0.018 0.000 2.268 251 L HA 0.272 4.612 4.340 -0.001 0.000 0.289 251 L C -0.610 176.273 176.870 0.021 0.000 1.064 251 L CA -0.879 53.974 54.840 0.021 0.000 0.824 251 L CB 0.951 43.024 42.059 0.024 0.000 1.202 251 L HN 0.224 nan 8.230 nan 0.000 0.433 252 V N 5.474 125.401 119.914 0.021 0.000 2.385 252 V HA 0.208 4.327 4.120 -0.001 0.000 0.269 252 V C 0.950 177.060 176.094 0.025 0.000 1.043 252 V CA 0.053 62.365 62.300 0.020 0.000 0.906 252 V CB 1.609 33.443 31.823 0.017 0.000 0.995 252 V HN 0.671 nan 8.190 nan 0.000 0.467 253 I N 2.605 123.191 120.570 0.026 0.000 2.899 253 I HA 0.130 4.299 4.170 -0.001 0.000 0.257 253 I C 0.920 177.054 176.117 0.028 0.000 1.115 253 I CA 0.852 62.172 61.300 0.033 0.000 1.451 253 I CB 0.406 38.429 38.000 0.037 0.000 1.251 253 I HN 0.573 nan 8.210 nan 0.000 0.456 254 T N -0.704 113.863 114.554 0.022 0.000 2.887 254 T HA 0.188 4.538 4.350 -0.001 0.000 0.292 254 T C 0.539 175.248 174.700 0.015 0.000 1.087 254 T CA -0.624 61.487 62.100 0.019 0.000 1.009 254 T CB 2.166 71.044 68.868 0.018 0.000 1.203 254 T HN -0.031 nan 8.240 nan 0.000 0.518 255 E N 0.963 121.172 120.200 0.014 0.000 2.187 255 E HA -0.157 4.193 4.350 -0.001 0.000 0.199 255 E C 1.138 177.744 176.600 0.010 0.000 1.004 255 E CA 1.336 57.743 56.400 0.012 0.000 0.813 255 E CB 0.093 29.800 29.700 0.012 0.000 0.736 255 E HN 0.327 nan 8.360 nan 0.000 0.468 256 K N -0.321 120.085 120.400 0.010 0.000 2.413 256 K HA 0.233 4.553 4.320 -0.001 0.000 0.204 256 K C -0.059 176.545 176.600 0.007 0.000 1.041 256 K CA -0.001 56.291 56.287 0.008 0.000 1.082 256 K CB 1.317 33.822 32.500 0.008 0.000 0.871 256 K HN -0.174 nan 8.250 nan 0.000 0.535 257 S N 1.978 117.683 115.700 0.009 0.000 2.736 257 S HA 0.363 4.833 4.470 -0.001 0.000 0.285 257 S C -0.917 173.688 174.600 0.008 0.000 1.163 257 S CA -0.870 57.334 58.200 0.007 0.000 1.025 257 S CB 1.676 64.881 63.200 0.009 0.000 1.030 257 S HN 0.213 nan 8.310 nan 0.000 0.486 258 K N 2.623 123.025 120.400 0.004 0.000 2.551 258 K HA 0.699 5.018 4.320 -0.001 0.000 0.269 258 K C -1.852 174.748 176.600 0.000 0.000 0.949 258 K CA -0.980 55.311 56.287 0.006 0.000 0.849 258 K CB 1.283 33.788 32.500 0.008 0.000 1.411 258 K HN 0.454 nan 8.250 nan 0.000 0.432 259 L N 0.495 121.720 121.223 0.003 0.000 2.354 259 L HA 0.558 4.898 4.340 -0.001 0.000 0.264 259 L C -2.566 174.308 176.870 0.006 0.000 1.008 259 L CA -2.685 52.154 54.840 -0.001 0.000 0.819 259 L CB 2.081 44.137 42.059 -0.005 0.000 1.339 259 L HN 0.478 nan 8.230 nan 0.000 0.420 260 P HA 0.164 nan 4.420 nan 0.000 0.272 260 P C -0.542 176.772 177.300 0.024 0.000 1.230 260 P CA -0.154 62.953 63.100 0.010 0.000 0.788 260 P CB 0.509 32.211 31.700 0.003 0.000 0.949 261 I N 3.204 123.793 120.570 0.031 0.000 2.517 261 I HA 0.079 4.248 4.170 -0.001 0.000 0.285 261 I C -1.833 174.325 176.117 0.069 0.000 1.106 261 I CA -1.838 59.497 61.300 0.060 0.000 1.402 261 I CB 0.042 38.078 38.000 0.060 0.000 1.399 261 I HN 0.159 nan 8.210 nan 0.000 0.535 262 P HA -0.005 nan 4.420 nan 0.000 0.262 262 P C 0.284 177.567 177.300 -0.028 0.000 1.182 262 P CA 0.084 63.224 63.100 0.066 0.000 0.761 262 P CB 0.492 32.295 31.700 0.173 0.000 0.795 263 K N 2.424 122.762 120.400 -0.104 0.000 2.127 263 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 263 K C 1.920 178.373 176.600 -0.245 0.000 1.047 263 K CA 1.456 57.660 56.287 -0.138 0.000 0.927 263 K CB -0.135 32.282 32.500 -0.139 0.000 0.716 263 K HN 0.595 nan 8.250 nan 0.000 0.450 264 Q N -0.167 119.350 119.800 -0.472 0.000 2.439 264 Q HA -0.174 4.166 4.340 -0.001 0.000 0.211 264 Q C 0.686 176.277 176.000 -0.682 0.000 0.978 264 Q CA 1.509 56.805 55.803 -0.845 0.000 0.897 264 Q CB -0.103 27.661 28.738 -1.624 0.000 0.956 264 Q HN 0.493 nan 8.270 nan 0.000 0.483 265 Y N -0.363 119.861 120.300 -0.127 0.000 2.445 265 Y HA 0.180 4.729 4.550 -0.001 0.000 0.247 265 Y C 2.195 178.082 175.900 -0.020 0.000 1.129 265 Y CA -0.617 57.465 58.100 -0.029 0.000 1.251 265 Y CB 0.433 38.886 38.460 -0.011 0.000 1.176 265 Y HN -0.127 nan 8.280 nan 0.000 0.522 266 V N 0.302 120.259 119.914 0.072 0.000 2.287 266 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 266 V C 2.326 178.447 176.094 0.044 0.000 1.053 266 V CA 2.469 64.797 62.300 0.047 0.000 1.027 266 V CB -0.307 31.519 31.823 0.004 0.000 0.646 266 V HN 0.399 nan 8.190 nan 0.000 0.447 267 E N -0.208 120.011 120.200 0.031 0.000 2.047 267 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 267 E C 2.252 178.886 176.600 0.057 0.000 0.987 267 E CA 1.457 57.878 56.400 0.035 0.000 0.799 267 E CB -0.022 29.693 29.700 0.024 0.000 0.752 267 E HN 0.433 nan 8.360 nan 0.000 0.449 268 I N 0.983 121.607 120.570 0.090 0.000 2.118 268 I HA -0.264 3.905 4.170 -0.001 0.000 0.241 268 I C 2.536 178.700 176.117 0.079 0.000 1.070 268 I CA 0.997 62.360 61.300 0.104 0.000 1.327 268 I CB -1.544 36.560 38.000 0.174 0.000 1.034 268 I HN 0.102 nan 8.210 nan 0.000 0.405 269 V N 0.910 120.874 119.914 0.084 0.000 2.295 269 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 269 V C 2.576 178.693 176.094 0.039 0.000 1.049 269 V CA 1.756 64.087 62.300 0.053 0.000 1.024 269 V CB -0.749 31.103 31.823 0.049 0.000 0.648 269 V HN 0.404 nan 8.190 nan 0.000 0.447 270 K N 0.336 120.759 120.400 0.039 0.000 2.032 270 K HA -0.242 4.078 4.320 -0.001 0.000 0.209 270 K C 2.103 178.719 176.600 0.026 0.000 1.048 270 K CA 2.059 58.364 56.287 0.028 0.000 0.927 270 K CB -0.213 32.302 32.500 0.025 0.000 0.712 270 K HN 0.796 nan 8.250 nan 0.000 0.441 271 E N 0.088 120.306 120.200 0.030 0.000 2.385 271 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 271 E C 1.444 178.060 176.600 0.027 0.000 1.013 271 E CA 1.249 57.665 56.400 0.027 0.000 0.866 271 E CB -0.015 29.701 29.700 0.027 0.000 0.832 271 E HN 0.240 nan 8.360 nan 0.000 0.500 272 T N -2.667 111.905 114.554 0.030 0.000 3.067 272 T HA 0.226 4.576 4.350 -0.001 0.000 0.261 272 T C 1.691 176.405 174.700 0.023 0.000 1.110 272 T CA 0.363 62.479 62.100 0.027 0.000 1.113 272 T CB 0.063 68.949 68.868 0.030 0.000 0.917 272 T HN 0.376 nan 8.240 nan 0.000 0.499 273 G N 1.726 110.540 108.800 0.022 0.000 2.187 273 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.261 273 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.261 273 G C 0.103 175.014 174.900 0.018 0.000 1.000 273 G CA 0.215 45.326 45.100 0.019 0.000 0.718 273 G HN 0.701 nan 8.290 nan 0.000 0.519 274 I N 1.182 121.763 120.570 0.018 0.000 2.683 274 I HA 0.162 4.332 4.170 -0.001 0.000 0.286 274 I C 1.867 177.992 176.117 0.015 0.000 1.175 274 I CA 1.293 62.602 61.300 0.016 0.000 1.429 274 I CB 0.869 38.877 38.000 0.012 0.000 1.371 274 I HN 0.339 nan 8.210 nan 0.000 0.569 275 T N 0.749 115.311 114.554 0.015 0.000 2.955 275 T HA 0.235 4.585 4.350 -0.001 0.000 0.251 275 T C 0.444 175.154 174.700 0.016 0.000 1.002 275 T CA -0.259 61.850 62.100 0.015 0.000 0.970 275 T CB 0.149 69.025 68.868 0.014 0.000 1.091 275 T HN 0.528 nan 8.240 nan 0.000 0.495 276 E N 1.949 122.160 120.200 0.017 0.000 2.145 276 E HA 0.559 4.909 4.350 -0.001 0.000 0.262 276 E C -0.776 175.838 176.600 0.024 0.000 0.883 276 E CA -0.876 55.537 56.400 0.020 0.000 0.748 276 E CB 2.470 32.181 29.700 0.018 0.000 1.140 276 E HN 0.408 nan 8.360 nan 0.000 0.417 277 V N 0.399 120.331 119.914 0.030 0.000 3.046 277 V HA 0.667 4.786 4.120 -0.001 0.000 0.316 277 V C -0.449 175.689 176.094 0.074 0.000 1.104 277 V CA -0.963 61.361 62.300 0.041 0.000 1.006 277 V CB 1.680 33.510 31.823 0.012 0.000 1.058 277 V HN 0.523 nan 8.190 nan 0.000 0.440 278 I N 2.540 123.186 120.570 0.126 0.000 2.406 278 I HA 0.496 4.666 4.170 -0.001 0.000 0.290 278 I C -0.580 175.722 176.117 0.308 0.000 0.999 278 I CA -0.471 60.942 61.300 0.187 0.000 1.124 278 I CB 1.818 39.887 38.000 0.115 0.000 1.289 278 I HN 0.501 nan 8.210 nan 0.000 0.441 279 I N 5.168 125.918 120.570 0.300 0.000 2.331 279 I HA 0.431 4.601 4.170 -0.001 0.000 0.292 279 I C 0.707 177.120 176.117 0.494 0.000 0.998 279 I CA -0.115 61.378 61.300 0.322 0.000 1.267 279 I CB 1.321 39.467 38.000 0.242 0.000 1.386 279 I HN 0.645 nan 8.210 nan 0.000 0.476 280 G N 6.249 115.370 108.800 0.535 0.000 2.416 280 G HA2 0.774 4.734 3.960 -0.001 0.000 0.329 280 G HA3 0.774 4.734 3.960 -0.001 0.000 0.329 280 G C -1.201 173.886 174.900 0.311 0.000 1.173 280 G CA -0.360 45.012 45.100 0.453 0.000 0.929 280 G HN 0.564 nan 8.290 nan 0.000 0.475 281 F N -0.462 119.435 119.950 -0.089 0.000 2.654 281 F HA 0.620 5.146 4.527 -0.001 0.000 0.314 281 F C -0.516 175.155 175.800 -0.215 0.000 1.116 281 F CA -1.599 56.342 58.000 -0.099 0.000 1.017 281 F CB 1.134 40.104 39.000 -0.050 0.000 1.285 281 F HN 0.448 nan 8.300 nan 0.000 0.448 282 R N 2.918 123.304 120.500 -0.190 0.000 2.531 282 R HA 0.325 4.665 4.340 -0.001 0.000 0.273 282 R C -1.922 174.219 176.300 -0.266 0.000 1.070 282 R CA -1.540 54.323 56.100 -0.395 0.000 1.112 282 R CB 0.726 30.684 30.300 -0.570 0.000 1.049 282 R HN 0.392 nan 8.270 nan 0.000 0.508 283 P HA -0.149 nan 4.420 nan 0.000 0.219 283 P C 0.346 177.805 177.300 0.266 0.000 1.146 283 P CA 1.478 64.575 63.100 -0.005 0.000 0.808 283 P CB 0.032 31.695 31.700 -0.063 0.000 0.779 284 H N -3.504 115.789 119.070 0.372 0.000 2.539 284 H HA 0.182 4.738 4.556 -0.000 0.000 0.267 284 H C 0.585 176.032 175.328 0.198 0.000 0.982 284 H CA 0.300 56.517 56.048 0.282 0.000 1.146 284 H CB -0.943 28.899 29.762 0.134 0.000 1.382 284 H HN -0.008 nan 8.280 nan 0.000 0.577 285 D N 0.368 120.859 120.400 0.151 0.000 2.368 285 D HA 0.425 5.064 4.640 -0.001 0.000 0.218 285 D C 0.280 176.670 176.300 0.151 0.000 1.112 285 D CA 0.360 54.469 54.000 0.182 0.000 0.834 285 D CB 0.511 41.398 40.800 0.145 0.000 0.953 285 D HN 0.568 nan 8.370 nan 0.000 0.505 286 A N 0.071 122.987 122.820 0.159 0.000 2.532 286 A HA 0.667 4.987 4.320 -0.001 0.000 0.290 286 A C -1.069 176.569 177.584 0.090 0.000 1.143 286 A CA -0.671 51.417 52.037 0.085 0.000 0.728 286 A CB 2.319 21.361 19.000 0.069 0.000 1.317 286 A HN -0.033 nan 8.150 nan 0.000 0.414 287 E N 0.481 120.705 120.200 0.040 0.000 2.292 287 E HA 0.575 4.925 4.350 -0.001 0.000 0.272 287 E C -1.620 174.999 176.600 0.033 0.000 0.881 287 E CA -0.564 55.868 56.400 0.054 0.000 0.754 287 E CB 1.445 31.176 29.700 0.052 0.000 1.201 287 E HN 0.563 nan 8.360 nan 0.000 0.425 288 I N 4.467 125.065 120.570 0.047 0.000 2.325 288 I HA 0.229 4.399 4.170 -0.001 0.000 0.291 288 I C 0.012 176.206 176.117 0.128 0.000 1.019 288 I CA -0.835 60.497 61.300 0.052 0.000 1.302 288 I CB 1.158 39.136 38.000 -0.036 0.000 1.401 288 I HN 0.297 nan 8.210 nan 0.000 0.485 289 V N 3.142 123.117 119.914 0.102 0.000 2.628 289 V HA 0.530 4.650 4.120 -0.001 0.000 0.306 289 V C -0.209 175.951 176.094 0.110 0.000 1.045 289 V CA -1.082 61.280 62.300 0.103 0.000 0.905 289 V CB 1.509 33.364 31.823 0.054 0.000 0.997 289 V HN 0.617 nan 8.190 nan 0.000 0.436 290 K N 2.980 123.441 120.400 0.102 0.000 2.258 290 K HA 0.649 4.969 4.320 -0.001 0.000 0.264 290 K C 0.579 177.203 176.600 0.041 0.000 1.007 290 K CA 0.761 57.094 56.287 0.076 0.000 0.941 290 K CB 0.852 33.366 32.500 0.024 0.000 0.966 290 K HN 1.708 nan 8.250 nan 0.000 0.480 291 G N 1.328 110.149 108.800 0.034 0.000 2.707 291 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.686 291 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.686 291 G C -1.260 173.652 174.900 0.019 0.000 1.315 291 G CA -0.928 44.184 45.100 0.020 0.000 0.832 291 G HN 0.589 nan 8.290 nan 0.000 0.573 292 E N 0.547 120.754 120.200 0.012 0.000 2.044 292 E HA 0.510 4.860 4.350 -0.001 0.000 0.282 292 E C 0.875 177.478 176.600 0.006 0.000 1.031 292 E CA 0.151 56.556 56.400 0.009 0.000 0.824 292 E CB 1.216 30.920 29.700 0.007 0.000 1.076 292 E HN 0.855 nan 8.360 nan 0.000 0.395 293 G N 2.744 111.547 108.800 0.004 0.000 3.119 293 G HA2 0.249 4.209 3.960 -0.001 0.000 0.206 293 G HA3 0.249 4.209 3.960 -0.001 0.000 0.206 293 G C -0.638 174.260 174.900 -0.004 0.000 1.313 293 G CA -0.650 44.450 45.100 0.000 0.000 1.010 293 G HN 0.394 nan 8.290 nan 0.000 0.578 294 E N -0.127 120.068 120.200 -0.008 0.000 2.194 294 E HA 0.504 4.854 4.350 -0.001 0.000 0.284 294 E C 0.328 176.915 176.600 -0.022 0.000 1.035 294 E CA 0.334 56.727 56.400 -0.012 0.000 0.836 294 E CB 1.245 30.939 29.700 -0.011 0.000 1.070 294 E HN 0.827 nan 8.360 nan 0.000 0.401 295 G N 2.585 111.368 108.800 -0.028 0.000 2.398 295 G HA2 0.079 4.038 3.960 -0.001 0.000 0.251 295 G HA3 0.079 4.038 3.960 -0.001 0.000 0.251 295 G C -1.308 173.562 174.900 -0.049 0.000 1.277 295 G CA -1.043 44.027 45.100 -0.049 0.000 0.927 295 G HN 0.396 nan 8.290 nan 0.000 0.477 296 I N 1.537 122.063 120.570 -0.073 0.000 2.297 296 I HA 0.428 4.598 4.170 -0.001 0.000 0.291 296 I C 0.026 176.127 176.117 -0.026 0.000 1.033 296 I CA -0.734 60.535 61.300 -0.051 0.000 1.253 296 I CB 1.407 39.355 38.000 -0.086 0.000 1.396 296 I HN 0.202 nan 8.210 nan 0.000 0.476 297 V N 5.854 125.763 119.914 -0.007 0.000 2.481 297 V HA 0.834 4.954 4.120 -0.001 0.000 0.286 297 V C 0.635 176.735 176.094 0.009 0.000 1.042 297 V CA -0.210 62.091 62.300 0.001 0.000 0.928 297 V CB 1.204 33.029 31.823 0.003 0.000 0.986 297 V HN 0.949 nan 8.190 nan 0.000 0.462 298 G N 3.377 112.183 108.800 0.010 0.000 2.706 298 G HA2 0.665 4.625 3.960 -0.001 0.000 0.307 298 G HA3 0.665 4.625 3.960 -0.001 0.000 0.307 298 G C -1.606 173.294 174.900 0.000 0.000 1.307 298 G CA -0.565 44.540 45.100 0.009 0.000 0.790 298 G HN 0.557 nan 8.290 nan 0.000 0.503 299 E N -0.415 119.778 120.200 -0.012 0.000 2.210 299 E HA 0.473 4.823 4.350 -0.001 0.000 0.266 299 E C -0.513 176.061 176.600 -0.043 0.000 0.883 299 E CA -0.740 55.631 56.400 -0.049 0.000 0.761 299 E CB 2.916 32.551 29.700 -0.108 0.000 1.156 299 E HN 0.245 nan 8.360 nan 0.000 0.412 300 V N 3.744 123.642 119.914 -0.027 0.000 2.584 300 V HA -0.186 3.934 4.120 -0.001 0.000 0.303 300 V C 0.162 176.242 176.094 -0.024 0.000 1.035 300 V CA 1.166 63.484 62.300 0.029 0.000 1.172 300 V CB -0.264 31.634 31.823 0.126 0.000 0.896 300 V HN 0.760 nan 8.190 nan 0.000 0.486 301 Y N 4.087 124.388 120.300 0.003 0.000 2.447 301 Y HA 0.269 4.819 4.550 -0.001 0.000 0.286 301 Y C 1.341 177.425 175.900 0.306 0.000 1.153 301 Y CA 0.970 59.131 58.100 0.101 0.000 1.241 301 Y CB 0.751 39.259 38.460 0.080 0.000 1.284 301 Y HN 0.771 nan 8.280 nan 0.000 0.520 302 S N -0.778 115.150 115.700 0.380 0.000 2.672 302 S HA 0.646 5.115 4.470 -0.001 0.000 0.271 302 S C -1.484 173.325 174.600 0.348 0.000 1.171 302 S CA -0.444 57.910 58.200 0.258 0.000 0.817 302 S CB 1.694 64.999 63.200 0.175 0.000 1.150 302 S HN 0.440 nan 8.310 nan 0.000 0.478 303 F N -1.502 118.496 119.950 0.079 0.000 2.703 303 F HA 0.915 5.441 4.527 -0.001 0.000 0.308 303 F C -1.227 174.599 175.800 0.043 0.000 1.126 303 F CA -0.711 57.313 58.000 0.039 0.000 0.959 303 F CB 1.111 40.153 39.000 0.070 0.000 1.297 303 F HN 0.650 nan 8.300 nan 0.000 0.441 304 E N 1.467 121.730 120.200 0.106 0.000 2.392 304 E HA 0.385 4.735 4.350 -0.001 0.000 0.279 304 E C -3.101 173.558 176.600 0.100 0.000 0.964 304 E CA -1.862 54.557 56.400 0.032 0.000 0.777 304 E CB 2.916 32.606 29.700 -0.017 0.000 1.249 304 E HN 0.385 nan 8.360 nan 0.000 0.449 305 P HA 0.234 nan 4.420 nan 0.000 0.271 305 P C -0.416 176.943 177.300 0.098 0.000 1.218 305 P CA -0.217 62.948 63.100 0.108 0.000 0.780 305 P CB 0.910 32.663 31.700 0.087 0.000 0.901 306 L N 2.182 123.488 121.223 0.139 0.000 2.573 306 L HA 0.462 4.801 4.340 -0.001 0.000 0.260 306 L C 0.566 177.543 176.870 0.177 0.000 0.997 306 L CA 0.102 55.045 54.840 0.171 0.000 0.890 306 L CB 0.687 42.894 42.059 0.246 0.000 1.179 306 L HN 0.794 nan 8.230 nan 0.000 0.439 307 G N 3.453 112.318 108.800 0.109 0.000 2.531 307 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.274 307 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.274 307 G C 0.509 175.451 174.900 0.069 0.000 1.159 307 G CA 0.425 45.568 45.100 0.072 0.000 0.969 307 G HN 0.662 nan 8.290 nan 0.000 0.554 308 R N 1.310 121.842 120.500 0.053 0.000 2.297 308 R HA 0.272 4.612 4.340 -0.001 0.000 0.197 308 R C 0.780 177.125 176.300 0.076 0.000 0.943 308 R CA 0.833 56.963 56.100 0.051 0.000 1.038 308 R CB 0.146 30.462 30.300 0.026 0.000 0.957 308 R HN 0.564 nan 8.270 nan 0.000 0.484 309 E N 0.552 120.821 120.200 0.114 0.000 2.446 309 E HA 0.128 4.478 4.350 -0.001 0.000 0.251 309 E C -0.511 176.209 176.600 0.200 0.000 1.087 309 E CA -0.558 55.943 56.400 0.170 0.000 0.937 309 E CB 0.765 30.609 29.700 0.240 0.000 1.254 309 E HN 0.046 nan 8.360 nan 0.000 0.479 310 Q N 0.050 119.981 119.800 0.218 0.000 2.377 310 Q HA 0.619 4.958 4.340 -0.001 0.000 0.271 310 Q C -1.142 174.921 176.000 0.105 0.000 1.077 310 Q CA -0.951 54.960 55.803 0.179 0.000 0.820 310 Q CB 1.803 30.657 28.738 0.192 0.000 1.347 310 Q HN 0.422 nan 8.270 nan 0.000 0.444 311 I N 2.239 122.802 120.570 -0.013 0.000 2.312 311 I HA 0.264 4.434 4.170 -0.001 0.000 0.290 311 I C -1.337 174.717 176.117 -0.105 0.000 1.008 311 I CA -0.699 60.458 61.300 -0.238 0.000 1.226 311 I CB 1.507 39.285 38.000 -0.370 0.000 1.371 311 I HN 0.578 nan 8.210 nan 0.000 0.468 312 V N 6.856 126.672 119.914 -0.164 0.000 2.370 312 V HA 0.388 4.508 4.120 -0.001 0.000 0.279 312 V C 0.302 176.332 176.094 -0.106 0.000 1.029 312 V CA -0.484 61.735 62.300 -0.134 0.000 0.870 312 V CB 1.169 32.743 31.823 -0.415 0.000 0.984 312 V HN 0.742 nan 8.190 nan 0.000 0.451 313 T N 5.054 119.611 114.554 0.006 0.000 2.806 313 T HA 0.550 4.900 4.350 -0.001 0.000 0.290 313 T C -0.207 174.532 174.700 0.065 0.000 0.966 313 T CA -0.246 61.865 62.100 0.018 0.000 1.060 313 T CB 1.369 70.276 68.868 0.065 0.000 0.927 313 T HN 0.370 nan 8.240 nan 0.000 0.485 314 V N 3.534 123.455 119.914 0.011 0.000 2.540 314 V HA 0.527 4.647 4.120 -0.001 0.000 0.302 314 V C 0.161 176.259 176.094 0.006 0.000 1.035 314 V CA -1.022 61.293 62.300 0.025 0.000 0.873 314 V CB 2.131 33.955 31.823 0.001 0.000 0.992 314 V HN 1.045 nan 8.190 nan 0.000 0.428 315 S N 3.795 119.507 115.700 0.020 0.000 2.499 315 S HA 0.723 5.193 4.470 -0.001 0.000 0.279 315 S C -0.699 173.904 174.600 0.006 0.000 1.219 315 S CA -0.633 57.559 58.200 -0.014 0.000 1.062 315 S CB 1.567 64.768 63.200 0.002 0.000 0.978 315 S HN 0.453 nan 8.310 nan 0.000 0.489 316 V N 4.279 124.198 119.914 0.008 0.000 2.340 316 V HA 0.322 4.442 4.120 -0.001 0.000 0.277 316 V C 0.562 176.669 176.094 0.022 0.000 1.017 316 V CA -0.650 61.665 62.300 0.024 0.000 0.820 316 V CB 0.026 31.878 31.823 0.048 0.000 1.028 316 V HN 1.042 nan 8.190 nan 0.000 0.436 317 N N 3.473 122.184 118.700 0.020 0.000 1.742 317 N HA -0.339 4.401 4.740 -0.001 0.000 0.145 317 N C 1.310 176.829 175.510 0.015 0.000 0.356 317 N CA 2.710 55.772 53.050 0.020 0.000 1.291 317 N CB -0.695 37.806 38.487 0.022 0.000 1.350 317 N HN 0.857 nan 8.380 nan 0.000 0.415 318 D N -0.464 119.945 120.400 0.015 0.000 2.194 318 D HA 0.105 4.745 4.640 -0.001 0.000 0.204 318 D C 0.277 176.574 176.300 -0.006 0.000 0.964 318 D CA 1.104 55.109 54.000 0.008 0.000 0.846 318 D CB 0.068 40.876 40.800 0.013 0.000 0.962 318 D HN 0.546 nan 8.370 nan 0.000 0.490 319 S N -0.620 115.081 115.700 0.001 0.000 2.652 319 S HA 0.509 4.978 4.470 -0.001 0.000 0.270 319 S C -0.036 174.542 174.600 -0.037 0.000 1.243 319 S CA -0.841 57.356 58.200 -0.005 0.000 0.999 319 S CB 1.567 64.784 63.200 0.029 0.000 0.973 319 S HN 0.133 nan 8.310 nan 0.000 0.544 320 I N 1.381 121.915 120.570 -0.060 0.000 2.466 320 I HA 0.513 4.683 4.170 -0.001 0.000 0.289 320 I C -0.501 175.561 176.117 -0.091 0.000 1.026 320 I CA -1.037 60.202 61.300 -0.101 0.000 1.078 320 I CB 1.983 39.882 38.000 -0.170 0.000 1.249 320 I HN 0.693 nan 8.210 nan 0.000 0.429 321 V N 2.825 122.695 119.914 -0.074 0.000 2.960 321 V HA 0.680 4.799 4.120 -0.001 0.000 0.315 321 V C -0.855 175.175 176.094 -0.107 0.000 1.087 321 V CA -0.778 61.456 62.300 -0.110 0.000 0.982 321 V CB 2.233 34.038 31.823 -0.030 0.000 1.039 321 V HN 0.695 nan 8.190 nan 0.000 0.437 322 K N 1.923 122.222 120.400 -0.168 0.000 2.324 322 K HA 0.860 5.180 4.320 -0.001 0.000 0.253 322 K C -1.705 174.783 176.600 -0.186 0.000 0.932 322 K CA -0.707 55.468 56.287 -0.187 0.000 0.799 322 K CB 2.415 34.772 32.500 -0.239 0.000 1.154 322 K HN 0.635 nan 8.250 nan 0.000 0.425 323 V N 3.331 123.134 119.914 -0.185 0.000 2.808 323 V HA 0.382 4.502 4.120 -0.001 0.000 0.308 323 V C -0.965 175.032 176.094 -0.161 0.000 1.099 323 V CA -0.984 61.258 62.300 -0.098 0.000 0.920 323 V CB 1.489 33.320 31.823 0.013 0.000 1.014 323 V HN 0.583 nan 8.190 nan 0.000 0.425 324 F N 2.689 122.650 119.950 0.017 0.000 2.429 324 F HA 0.677 5.203 4.527 -0.000 0.000 0.348 324 F C 0.733 176.540 175.800 0.011 0.000 1.109 324 F CA 0.392 58.408 58.000 0.026 0.000 1.232 324 F CB 1.229 40.269 39.000 0.066 0.000 1.157 324 F HN 0.633 nan 8.300 nan 0.000 0.564 325 A N 4.148 127.092 122.820 0.206 0.000 2.498 325 A HA 0.748 5.068 4.320 -0.001 0.000 0.298 325 A C -2.844 174.850 177.584 0.184 0.000 1.075 325 A CA -2.076 50.057 52.037 0.161 0.000 0.714 325 A CB 1.253 20.295 19.000 0.071 0.000 1.299 325 A HN 0.428 nan 8.150 nan 0.000 0.407 326 P HA -0.044 nan 4.420 nan 0.000 0.264 326 P C 0.800 178.158 177.300 0.098 0.000 1.179 326 P CA 0.271 63.434 63.100 0.106 0.000 0.763 326 P CB 0.591 32.334 31.700 0.071 0.000 0.806 327 E N 2.978 123.222 120.200 0.074 0.000 2.160 327 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 327 E C 1.850 178.448 176.600 -0.004 0.000 0.991 327 E CA 1.976 58.414 56.400 0.063 0.000 0.810 327 E CB -0.798 28.940 29.700 0.062 0.000 0.742 327 E HN 0.622 nan 8.360 nan 0.000 0.466 328 G N 0.834 109.607 108.800 -0.045 0.000 2.471 328 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 328 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 328 G C 0.678 175.357 174.900 -0.368 0.000 1.125 328 G CA 0.049 45.063 45.100 -0.144 0.000 0.775 328 G HN 0.279 nan 8.290 nan 0.000 0.548 329 E N 0.246 120.279 120.200 -0.278 0.000 2.366 329 E HA 0.297 4.646 4.350 -0.001 0.000 0.266 329 E C -0.879 175.377 176.600 -0.574 0.000 1.051 329 E CA -0.327 55.802 56.400 -0.451 0.000 0.884 329 E CB 0.496 30.060 29.700 -0.226 0.000 1.006 329 E HN 0.509 nan 8.360 nan 0.000 0.417 330 H N 1.631 120.469 119.070 -0.388 0.000 2.504 330 H HA 0.316 4.872 4.556 -0.001 0.000 0.322 330 H C -1.102 173.864 175.328 -0.604 0.000 1.055 330 H CA -0.570 55.244 56.048 -0.391 0.000 1.231 330 H CB 0.241 29.854 29.762 -0.248 0.000 1.417 330 H HN 0.262 nan 8.280 nan 0.000 0.472 331 F N 1.679 121.410 119.950 -0.365 0.000 2.426 331 F HA 0.362 4.889 4.527 -0.001 0.000 0.348 331 F C 0.310 175.991 175.800 -0.200 0.000 1.124 331 F CA -0.870 56.987 58.000 -0.238 0.000 1.008 331 F CB 1.525 40.407 39.000 -0.196 0.000 1.139 331 F HN 0.511 nan 8.300 nan 0.000 0.452 332 S N 2.985 118.739 115.700 0.090 0.000 2.585 332 S HA 0.489 4.959 4.470 -0.001 0.000 0.277 332 S C -0.529 174.202 174.600 0.217 0.000 1.241 332 S CA -0.772 57.524 58.200 0.160 0.000 1.041 332 S CB 1.013 64.272 63.200 0.097 0.000 0.987 332 S HN 0.482 nan 8.310 nan 0.000 0.512 333 F N 2.726 122.755 119.950 0.132 0.000 2.629 333 F HA 0.379 4.906 4.527 -0.001 0.000 0.377 333 F C 1.533 177.369 175.800 0.060 0.000 1.101 333 F CA 1.498 59.544 58.000 0.076 0.000 1.301 333 F CB -0.328 38.673 39.000 0.002 0.000 1.062 333 F HN 1.113 nan 8.300 nan 0.000 0.583 334 G N 3.481 111.724 108.800 -0.928 0.000 2.189 334 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.267 334 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.267 334 G C 0.339 175.129 174.900 -0.185 0.000 0.975 334 G CA 0.409 45.158 45.100 -0.585 0.000 0.644 334 G HN 0.953 nan 8.290 nan 0.000 0.537 335 E N 0.430 120.581 120.200 -0.082 0.000 2.413 335 E HA 0.401 4.751 4.350 -0.001 0.000 0.263 335 E C 0.404 177.006 176.600 0.005 0.000 1.015 335 E CA -0.289 56.111 56.400 0.000 0.000 0.916 335 E CB 0.306 30.041 29.700 0.058 0.000 0.947 335 E HN 0.136 nan 8.360 nan 0.000 0.440 336 K N 3.447 123.855 120.400 0.013 0.000 2.258 336 K HA 0.248 4.567 4.320 -0.001 0.000 0.284 336 K C -1.089 175.537 176.600 0.043 0.000 1.051 336 K CA -0.436 55.861 56.287 0.017 0.000 0.923 336 K CB 1.042 33.547 32.500 0.010 0.000 1.046 336 K HN 0.379 nan 8.250 nan 0.000 0.474 337 V N -0.250 119.692 119.914 0.046 0.000 3.078 337 V HA 0.687 4.806 4.120 -0.001 0.000 0.311 337 V C -0.697 175.417 176.094 0.034 0.000 1.138 337 V CA -0.840 61.499 62.300 0.065 0.000 1.007 337 V CB 2.137 34.022 31.823 0.103 0.000 1.045 337 V HN 0.641 nan 8.190 nan 0.000 0.432 338 T N 3.237 117.809 114.554 0.031 0.000 2.829 338 T HA 0.694 5.043 4.350 -0.001 0.000 0.280 338 T C -0.318 174.377 174.700 -0.008 0.000 0.999 338 T CA -0.161 61.942 62.100 0.005 0.000 0.983 338 T CB 1.281 70.150 68.868 0.002 0.000 0.968 338 T HN 0.655 nan 8.240 nan 0.000 0.446 339 I N 3.219 123.763 120.570 -0.043 0.000 2.304 339 I HA 0.315 4.485 4.170 -0.001 0.000 0.291 339 I C 0.241 176.282 176.117 -0.127 0.000 1.018 339 I CA -0.677 60.573 61.300 -0.083 0.000 1.260 339 I CB 0.882 38.813 38.000 -0.115 0.000 1.390 339 I HN 0.331 nan 8.210 nan 0.000 0.475 340 K N 6.360 126.705 120.400 -0.091 0.000 2.253 340 K HA 0.473 4.793 4.320 -0.001 0.000 0.277 340 K C -0.717 175.811 176.600 -0.120 0.000 1.053 340 K CA -0.508 55.727 56.287 -0.087 0.000 0.892 340 K CB 1.594 34.074 32.500 -0.034 0.000 1.102 340 K HN 0.500 nan 8.250 nan 0.000 0.469 341 V N 0.252 120.069 119.914 -0.162 0.000 2.487 341 V HA 0.441 4.560 4.120 -0.001 0.000 0.298 341 V C -0.451 175.602 176.094 -0.067 0.000 1.028 341 V CA -1.195 61.013 62.300 -0.152 0.000 0.860 341 V CB 1.457 33.082 31.823 -0.329 0.000 0.991 341 V HN 0.479 nan 8.190 nan 0.000 0.427 342 K N 3.451 123.842 120.400 -0.015 0.000 2.416 342 K HA 0.216 4.536 4.320 -0.001 0.000 0.283 342 K C 1.163 177.774 176.600 0.019 0.000 1.037 342 K CA 0.356 56.646 56.287 0.005 0.000 0.995 342 K CB 1.310 33.825 32.500 0.024 0.000 0.938 342 K HN 0.877 nan 8.250 nan 0.000 0.475 343 E N 1.696 121.905 120.200 0.015 0.000 2.209 343 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 343 E C 1.416 178.055 176.600 0.066 0.000 0.993 343 E CA 1.054 57.476 56.400 0.037 0.000 0.819 343 E CB 0.174 29.886 29.700 0.020 0.000 0.745 343 E HN 0.593 nan 8.360 nan 0.000 0.477 344 E N 0.632 120.863 120.200 0.051 0.000 2.209 344 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 344 E C 1.121 177.790 176.600 0.116 0.000 0.993 344 E CA 0.657 57.100 56.400 0.072 0.000 0.819 344 E CB 0.131 29.863 29.700 0.053 0.000 0.745 344 E HN 0.238 nan 8.360 nan 0.000 0.477 345 L N 1.435 122.727 121.223 0.115 0.000 2.848 345 L HA 0.219 4.558 4.340 -0.001 0.000 0.240 345 L C -0.563 176.403 176.870 0.161 0.000 1.232 345 L CA -0.527 54.401 54.840 0.146 0.000 1.031 345 L CB 0.440 42.587 42.059 0.147 0.000 1.338 345 L HN 0.058 nan 8.230 nan 0.000 0.509 346 L N 0.623 121.942 121.223 0.160 0.000 2.287 346 L HA 0.421 4.761 4.340 -0.001 0.000 0.287 346 L C -0.131 176.836 176.870 0.160 0.000 1.022 346 L CA -0.276 54.666 54.840 0.170 0.000 0.814 346 L CB 1.799 43.942 42.059 0.139 0.000 1.217 346 L HN -0.230 nan 8.230 nan 0.000 0.420 347 V N 5.375 125.354 119.914 0.109 0.000 2.472 347 V HA 0.477 4.597 4.120 -0.001 0.000 0.290 347 V C 0.105 176.004 176.094 -0.325 0.000 1.037 347 V CA -0.726 61.505 62.300 -0.116 0.000 0.908 347 V CB 1.703 33.425 31.823 -0.169 0.000 0.985 347 V HN 0.472 nan 8.190 nan 0.000 0.454 348 L N 4.677 125.542 121.223 -0.596 0.000 2.329 348 L HA 0.658 4.998 4.340 -0.001 0.000 0.279 348 L C -1.117 175.345 176.870 -0.680 0.000 1.014 348 L CA -0.241 54.282 54.840 -0.528 0.000 0.814 348 L CB 1.686 43.350 42.059 -0.658 0.000 1.257 348 L HN 0.502 nan 8.230 nan 0.000 0.424 349 F N -0.078 119.823 119.950 -0.081 0.000 2.563 349 F HA 0.264 4.791 4.527 -0.001 0.000 0.316 349 F C 0.175 175.938 175.800 -0.061 0.000 1.076 349 F CA -1.065 56.894 58.000 -0.068 0.000 0.921 349 F CB 1.477 40.441 39.000 -0.059 0.000 1.209 349 F HN 0.390 nan 8.300 nan 0.000 0.462 350 D N 2.086 122.560 120.400 0.124 0.000 2.417 350 D HA 0.040 4.680 4.640 -0.001 0.000 0.250 350 D C 1.090 177.436 176.300 0.076 0.000 1.166 350 D CA 0.257 54.300 54.000 0.073 0.000 0.881 350 D CB 1.049 41.883 40.800 0.057 0.000 1.164 350 D HN 0.608 nan 8.370 nan 0.000 0.467 351 K N 3.763 124.191 120.400 0.047 0.000 2.026 351 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 351 K C 1.727 178.334 176.600 0.011 0.000 1.048 351 K CA 1.220 57.520 56.287 0.021 0.000 0.929 351 K CB 0.022 32.532 32.500 0.016 0.000 0.713 351 K HN 0.432 nan 8.250 nan 0.000 0.439 352 K N -0.126 120.286 120.400 0.019 0.000 2.002 352 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 352 K C 1.873 178.484 176.600 0.019 0.000 1.048 352 K CA 2.149 58.444 56.287 0.014 0.000 0.930 352 K CB -0.125 32.385 32.500 0.017 0.000 0.714 352 K HN 0.397 nan 8.250 nan 0.000 0.438 353 T N -2.915 111.665 114.554 0.043 0.000 3.014 353 T HA 0.149 4.498 4.350 -0.001 0.000 0.250 353 T C 0.157 174.926 174.700 0.116 0.000 1.060 353 T CA 0.289 62.431 62.100 0.069 0.000 1.040 353 T CB 0.102 69.023 68.868 0.090 0.000 0.971 353 T HN 0.398 nan 8.240 nan 0.000 0.497 354 E N 0.255 120.515 120.200 0.100 0.000 3.286 354 E HA -0.165 4.185 4.350 -0.001 0.000 0.292 354 E C -0.016 176.745 176.600 0.268 0.000 0.928 354 E CA 0.415 56.879 56.400 0.107 0.000 0.982 354 E CB -0.996 28.711 29.700 0.012 0.000 1.500 354 E HN 0.554 nan 8.360 nan 0.000 0.441 355 K N 1.158 121.697 120.400 0.232 0.000 2.249 355 K HA 0.461 4.781 4.320 -0.001 0.000 0.280 355 K C 0.007 176.653 176.600 0.078 0.000 1.033 355 K CA 0.417 56.743 56.287 0.066 0.000 0.946 355 K CB 0.890 33.407 32.500 0.029 0.000 1.005 355 K HN 0.127 nan 8.250 nan 0.000 0.469 356 A N 5.108 127.907 122.820 -0.035 0.000 2.462 356 A HA 0.215 4.534 4.320 -0.001 0.000 0.243 356 A C 0.097 177.570 177.584 -0.185 0.000 1.076 356 A CA -0.266 51.644 52.037 -0.213 0.000 0.773 356 A CB -0.004 18.862 19.000 -0.224 0.000 1.010 356 A HN 0.737 nan 8.150 nan 0.000 0.493 357 L N 2.273 123.357 121.223 -0.233 0.000 2.290 357 L HA 0.383 4.723 4.340 -0.001 0.000 0.284 357 L C 0.588 177.516 176.870 0.095 0.000 1.078 357 L CA 0.011 54.800 54.840 -0.085 0.000 0.815 357 L CB 0.607 42.563 42.059 -0.172 0.000 1.162 357 L HN 0.766 nan 8.230 nan 0.000 0.435 358 E N 4.072 124.335 120.200 0.106 0.000 2.191 358 E HA 0.321 4.670 4.350 -0.001 0.000 0.263 358 E C -0.990 175.661 176.600 0.085 0.000 0.881 358 E CA -0.757 55.681 56.400 0.064 0.000 0.757 358 E CB 1.642 31.294 29.700 -0.080 0.000 1.147 358 E HN 0.365 nan 8.360 nan 0.000 0.414 359 F N 1.530 121.505 119.950 0.042 0.000 2.375 359 F HA 0.367 4.893 4.527 -0.001 0.000 0.313 359 F C 0.651 176.435 175.800 -0.026 0.000 1.176 359 F CA -1.105 56.879 58.000 -0.027 0.000 1.142 359 F CB 0.042 38.953 39.000 -0.149 0.000 1.275 359 F HN 0.206 nan 8.300 nan 0.000 0.544 360 S N 0.618 116.412 115.700 0.156 0.000 2.596 360 S HA 0.085 4.554 4.470 -0.001 0.000 0.298 360 S C -0.302 174.285 174.600 -0.021 0.000 1.255 360 S CA -0.880 57.352 58.200 0.053 0.000 1.083 360 S CB -0.623 62.639 63.200 0.102 0.000 0.837 360 S HN 0.773 nan 8.310 nan 0.000 0.499 361 K N 3.797 124.120 120.400 -0.128 0.000 2.401 361 K HA 0.302 4.621 4.320 -0.001 0.000 0.278 361 K C -0.112 176.469 176.600 -0.033 0.000 1.018 361 K CA -0.564 55.627 56.287 -0.159 0.000 0.981 361 K CB 0.262 32.678 32.500 -0.141 0.000 0.933 361 K HN 0.575 nan 8.250 nan 0.000 0.477 362 L N 0.000 121.223 121.223 0.001 0.000 2.949 362 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 362 L CA 0.000 54.864 54.840 0.040 0.000 0.813 362 L CB 0.000 42.106 42.059 0.078 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502