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 2zjk_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YCQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXXDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGSFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.682 176.600 0.137 0.000 1.382 1 E CA 0.000 56.477 56.400 0.128 0.000 0.976 1 E CB 0.000 29.787 29.700 0.145 0.000 0.812 2 M N 0.557 120.250 119.600 0.155 0.000 2.501 2 M HA 0.184 4.665 4.480 0.000 0.000 0.261 2 M C 0.269 176.627 176.300 0.098 0.000 1.129 2 M CA 0.314 55.695 55.300 0.135 0.000 1.126 2 M CB 0.555 33.230 32.600 0.126 0.000 1.359 2 M HN -0.193 nan 8.290 nan 0.000 0.471 3 V N 2.718 122.688 119.914 0.092 0.000 2.617 3 V HA -0.115 4.006 4.120 0.000 0.000 0.304 3 V C 0.592 176.702 176.094 0.026 0.000 1.040 3 V CA 0.729 63.067 62.300 0.063 0.000 1.149 3 V CB 0.099 31.957 31.823 0.058 0.000 0.914 3 V HN 0.573 nan 8.190 nan 0.000 0.487 4 D N 3.020 123.435 120.400 0.025 0.000 2.907 4 D HA -0.177 4.463 4.640 0.000 0.000 0.226 4 D C 0.930 177.221 176.300 -0.015 0.000 1.141 4 D CA 1.093 55.095 54.000 0.003 0.000 0.779 4 D CB -0.925 39.867 40.800 -0.014 0.000 1.095 4 D HN 0.908 nan 8.370 nan 0.000 0.430 5 N N -0.242 118.468 118.700 0.017 0.000 2.461 5 N HA 0.020 4.760 4.740 0.000 0.000 0.188 5 N C 0.576 176.114 175.510 0.047 0.000 1.134 5 N CA 0.275 53.352 53.050 0.045 0.000 0.878 5 N CB 0.001 38.555 38.487 0.112 0.000 0.972 5 N HN 0.402 nan 8.380 nan 0.000 0.456 6 L N 0.377 121.611 121.223 0.018 0.000 2.325 6 L HA 0.530 4.870 4.340 0.000 0.000 0.278 6 L C 0.420 177.236 176.870 -0.090 0.000 1.023 6 L CA -0.798 54.034 54.840 -0.012 0.000 0.811 6 L CB 1.394 43.483 42.059 0.051 0.000 1.249 6 L HN -0.020 nan 8.230 nan 0.000 0.431 7 R N 1.090 121.380 120.500 -0.350 0.000 2.869 7 R HA 0.887 5.227 4.340 0.000 0.000 0.263 7 R C -0.598 175.209 176.300 -0.822 0.000 1.066 7 R CA -0.855 54.945 56.100 -0.500 0.000 0.960 7 R CB 2.159 32.181 30.300 -0.463 0.000 1.221 7 R HN 0.819 nan 8.270 nan 0.000 0.474 8 G N -1.072 107.441 108.800 -0.478 0.000 2.320 8 G HA2 0.391 4.351 3.960 0.000 0.000 0.297 8 G HA3 0.391 4.351 3.960 0.000 0.000 0.297 8 G C -1.862 172.972 174.900 -0.111 0.000 1.344 8 G CA -0.223 44.725 45.100 -0.252 0.000 0.851 8 G HN 0.591 nan 8.290 nan 0.000 0.567 9 K N -0.515 119.859 120.400 -0.042 0.000 2.318 9 K HA 0.905 5.225 4.320 0.000 0.000 0.249 9 K C 0.474 177.028 176.600 -0.076 0.000 0.942 9 K CA 0.059 56.325 56.287 -0.034 0.000 0.808 9 K CB 1.643 34.161 32.500 0.030 0.000 1.189 9 K HN 2.038 nan 8.250 nan 0.000 0.428 10 S N 0.703 116.372 115.700 -0.051 0.000 2.596 10 S HA 0.381 4.851 4.470 0.000 0.000 0.298 10 S C 1.386 175.990 174.600 0.006 0.000 1.255 10 S CA 1.686 59.872 58.200 -0.023 0.000 1.083 10 S CB -1.012 62.202 63.200 0.023 0.000 0.837 10 S HN 2.361 nan 8.310 nan 0.000 0.499 11 G N 4.131 112.940 108.800 0.015 0.000 2.160 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 11 G C 0.227 175.164 174.900 0.061 0.000 1.008 11 G CA 0.632 45.761 45.100 0.048 0.000 0.724 11 G HN 0.757 nan 8.290 nan 0.000 0.514 12 Q N -0.826 119.006 119.800 0.053 0.000 2.086 12 Q HA 0.463 4.803 4.340 0.000 0.000 0.220 12 Q C 1.059 177.162 176.000 0.172 0.000 0.792 12 Q CA 0.176 56.063 55.803 0.141 0.000 1.062 12 Q CB 1.344 30.168 28.738 0.144 0.000 1.198 12 Q HN 1.726 nan 8.270 nan 0.000 0.466 13 G N 0.789 109.612 108.800 0.037 0.000 2.819 13 G HA2 -0.290 3.671 3.960 0.000 0.000 0.682 13 G HA3 -0.290 3.671 3.960 0.000 0.000 0.682 13 G C -1.080 173.787 174.900 -0.055 0.000 1.481 13 G CA -0.786 44.319 45.100 0.007 0.000 0.904 13 G HN 0.190 nan 8.290 nan 0.000 0.563 14 Y N 0.094 120.392 120.300 -0.004 0.000 2.361 14 Y HA 0.646 5.196 4.550 0.000 0.000 0.332 14 Y C 0.736 176.633 175.900 -0.004 0.000 1.101 14 Y CA 0.010 58.085 58.100 -0.042 0.000 1.137 14 Y CB 1.667 40.092 38.460 -0.058 0.000 1.207 14 Y HN 0.780 nan 8.280 nan 0.000 0.463 15 Y N 0.091 120.470 120.300 0.132 0.000 2.512 15 Y HA 0.790 5.340 4.550 0.000 0.000 0.348 15 Y C -1.608 174.352 175.900 0.099 0.000 0.990 15 Y CA -1.668 56.483 58.100 0.084 0.000 1.033 15 Y CB 0.838 39.376 38.460 0.130 0.000 1.259 15 Y HN 0.438 nan 8.280 nan 0.000 0.461 16 V N 2.210 122.267 119.914 0.238 0.000 2.815 16 V HA 0.404 4.525 4.120 0.000 0.000 0.314 16 V C -0.623 175.599 176.094 0.213 0.000 1.064 16 V CA -0.864 61.540 62.300 0.173 0.000 0.952 16 V CB 1.828 33.699 31.823 0.080 0.000 1.020 16 V HN 0.981 nan 8.190 nan 0.000 0.439 17 E N 4.694 125.012 120.200 0.196 0.000 2.289 17 E HA 0.454 4.805 4.350 0.000 0.000 0.278 17 E C -0.924 175.711 176.600 0.058 0.000 1.032 17 E CA -0.180 56.309 56.400 0.147 0.000 0.854 17 E CB 0.826 30.619 29.700 0.155 0.000 1.046 17 E HN 0.629 nan 8.360 nan 0.000 0.409 18 M N 2.208 121.831 119.600 0.038 0.000 2.501 18 M HA 0.271 4.751 4.480 0.000 0.000 0.293 18 M C -0.685 175.620 176.300 0.009 0.000 1.192 18 M CA -0.908 54.390 55.300 -0.004 0.000 0.886 18 M CB 2.460 35.041 32.600 -0.033 0.000 1.710 18 M HN 0.472 nan 8.290 nan 0.000 0.457 19 T N 0.075 114.628 114.554 -0.000 0.000 2.829 19 T HA 0.809 5.159 4.350 0.000 0.000 0.280 19 T C -0.494 174.221 174.700 0.025 0.000 0.999 19 T CA -0.767 61.341 62.100 0.013 0.000 0.983 19 T CB 1.308 70.180 68.868 0.008 0.000 0.968 19 T HN 0.618 nan 8.240 nan 0.000 0.446 20 V N -0.508 119.419 119.914 0.022 0.000 2.823 20 V HA 0.997 5.118 4.120 0.000 0.000 0.312 20 V C 0.608 176.751 176.094 0.082 0.000 1.072 20 V CA -0.035 62.270 62.300 0.008 0.000 0.937 20 V CB 0.619 32.332 31.823 -0.183 0.000 1.013 20 V HN 1.866 nan 8.190 nan 0.000 0.430 21 G N 2.935 111.811 108.800 0.126 0.000 2.860 21 G HA2 0.182 4.142 3.960 0.000 0.000 0.553 21 G HA3 0.182 4.142 3.960 0.000 0.000 0.553 21 G C -0.284 174.689 174.900 0.123 0.000 1.439 21 G CA -0.245 44.967 45.100 0.188 0.000 0.879 21 G HN 2.425 nan 8.290 nan 0.000 0.545 22 S N 0.682 116.451 115.700 0.114 0.000 2.672 22 S HA 0.741 5.211 4.470 0.000 0.000 0.291 22 S C -2.419 172.221 174.600 0.066 0.000 1.145 22 S CA -0.957 57.289 58.200 0.076 0.000 1.013 22 S CB 2.867 66.105 63.200 0.063 0.000 1.017 22 S HN 0.859 nan 8.310 nan 0.000 0.487 23 P HA 0.271 nan 4.420 nan 0.000 0.268 23 P C -2.804 174.526 177.300 0.050 0.000 1.205 23 P CA -1.280 61.844 63.100 0.040 0.000 0.771 23 P CB -0.877 30.838 31.700 0.026 0.000 0.858 24 P HA 0.054 nan 4.420 nan 0.000 0.258 24 P C -0.349 176.976 177.300 0.041 0.000 1.187 24 P CA 0.701 63.827 63.100 0.043 0.000 0.767 24 P CB 0.068 31.783 31.700 0.025 0.000 0.770 25 Q N 1.965 121.802 119.800 0.061 0.000 2.360 25 Q HA 0.222 4.563 4.340 0.000 0.000 0.254 25 Q C -0.104 175.919 176.000 0.039 0.000 0.975 25 Q CA -0.269 55.568 55.803 0.057 0.000 0.912 25 Q CB 0.629 29.436 28.738 0.114 0.000 1.212 25 Q HN 0.367 nan 8.270 nan 0.000 0.452 26 T N 3.966 118.533 114.554 0.021 0.000 2.814 26 T HA 0.370 4.720 4.350 0.000 0.000 0.297 26 T C -0.136 174.576 174.700 0.020 0.000 0.956 26 T CA 0.030 62.140 62.100 0.017 0.000 1.123 26 T CB 0.229 69.104 68.868 0.011 0.000 0.902 26 T HN 0.349 nan 8.240 nan 0.000 0.528 27 L N 3.342 124.582 121.223 0.029 0.000 2.393 27 L HA 0.457 4.797 4.340 0.000 0.000 0.260 27 L C -0.032 176.871 176.870 0.055 0.000 1.002 27 L CA -1.014 53.845 54.840 0.032 0.000 0.818 27 L CB 2.304 44.380 42.059 0.027 0.000 1.369 27 L HN 0.556 nan 8.230 nan 0.000 0.412 28 N N 2.136 120.862 118.700 0.043 0.000 2.419 28 N HA 0.513 5.253 4.740 0.000 0.000 0.264 28 N C -1.216 174.368 175.510 0.123 0.000 1.031 28 N CA -0.521 52.571 53.050 0.071 0.000 0.951 28 N CB 1.167 39.571 38.487 -0.139 0.000 1.101 28 N HN 0.228 nan 8.380 nan 0.000 0.488 29 I N 3.040 123.716 120.570 0.177 0.000 2.436 29 I HA 0.231 4.401 4.170 0.000 0.000 0.289 29 I C -0.036 176.149 176.117 0.113 0.000 1.010 29 I CA -0.730 60.659 61.300 0.148 0.000 1.098 29 I CB 1.475 39.557 38.000 0.137 0.000 1.266 29 I HN 0.467 nan 8.210 nan 0.000 0.434 30 L N 6.883 128.074 121.223 -0.055 0.000 2.462 30 L HA 0.202 4.542 4.340 0.000 0.000 0.272 30 L C -0.177 176.597 176.870 -0.160 0.000 1.166 30 L CA -0.072 54.626 54.840 -0.238 0.000 0.880 30 L CB 0.819 42.336 42.059 -0.903 0.000 1.142 30 L HN 0.333 nan 8.230 nan 0.000 0.473 31 V N 4.991 124.859 119.914 -0.078 0.000 2.439 31 V HA 0.132 4.252 4.120 0.000 0.000 0.271 31 V C -0.213 175.822 176.094 -0.098 0.000 1.040 31 V CA 0.035 62.282 62.300 -0.090 0.000 1.002 31 V CB 0.871 32.659 31.823 -0.058 0.000 1.000 31 V HN 0.720 nan 8.190 nan 0.000 0.477 32 D N 3.366 123.700 120.400 -0.110 0.000 2.421 32 D HA 0.235 4.876 4.640 0.000 0.000 0.254 32 D C 0.798 177.071 176.300 -0.044 0.000 1.238 32 D CA -0.334 53.629 54.000 -0.061 0.000 0.919 32 D CB 1.715 42.483 40.800 -0.054 0.000 1.152 32 D HN 0.562 nan 8.370 nan 0.000 0.552 33 T N 0.152 114.682 114.554 -0.041 0.000 3.278 33 T HA 0.312 4.662 4.350 0.000 0.000 0.251 33 T C 1.256 176.072 174.700 0.194 0.000 1.039 33 T CA 0.029 62.127 62.100 -0.004 0.000 0.935 33 T CB 0.319 68.989 68.868 -0.330 0.000 1.034 33 T HN 0.291 nan 8.240 nan 0.000 0.575 34 G N 0.714 109.613 108.800 0.164 0.000 3.228 34 G HA2 0.415 4.375 3.960 0.000 0.000 0.245 34 G HA3 0.415 4.375 3.960 0.000 0.000 0.245 34 G C 0.383 175.419 174.900 0.227 0.000 1.051 34 G CA 0.144 45.391 45.100 0.245 0.000 0.809 34 G HN 0.702 nan 8.290 nan 0.000 0.531 35 S N -1.492 114.292 115.700 0.141 0.000 2.811 35 S HA 0.713 5.183 4.470 0.000 0.000 0.311 35 S C 0.276 174.910 174.600 0.056 0.000 1.152 35 S CA -0.084 58.183 58.200 0.111 0.000 0.864 35 S CB 1.966 65.272 63.200 0.177 0.000 1.226 35 S HN -0.102 nan 8.310 nan 0.000 0.541 36 S N -0.221 115.520 115.700 0.070 0.000 2.649 36 S HA 0.336 4.806 4.470 0.000 0.000 0.246 36 S C -0.100 174.574 174.600 0.124 0.000 1.057 36 S CA -0.366 57.871 58.200 0.062 0.000 1.051 36 S CB -0.265 62.955 63.200 0.034 0.000 1.018 36 S HN 0.710 nan 8.310 nan 0.000 0.569 37 N N 1.203 120.005 118.700 0.170 0.000 2.529 37 N HA 0.355 5.096 4.740 0.000 0.000 0.278 37 N C -1.114 174.535 175.510 0.232 0.000 1.146 37 N CA -0.178 53.007 53.050 0.224 0.000 0.980 37 N CB 0.594 39.272 38.487 0.317 0.000 1.124 37 N HN 0.247 nan 8.380 nan 0.000 0.458 38 F N 2.264 122.247 119.950 0.054 0.000 2.313 38 F HA 0.577 5.104 4.527 0.000 0.000 0.369 38 F C -0.459 175.303 175.800 -0.064 0.000 1.109 38 F CA -0.780 57.203 58.000 -0.028 0.000 1.132 38 F CB 0.218 39.212 39.000 -0.010 0.000 1.291 38 F HN 0.399 nan 8.300 nan 0.000 0.496 39 A N 6.407 128.971 122.820 -0.426 0.000 2.330 39 A HA 0.723 5.043 4.320 0.000 0.000 0.313 39 A C -1.209 176.041 177.584 -0.556 0.000 1.124 39 A CA -0.538 51.137 52.037 -0.604 0.000 0.774 39 A CB 1.285 19.645 19.000 -1.066 0.000 1.198 39 A HN 0.805 nan 8.150 nan 0.000 0.465 40 V N 0.122 119.764 119.914 -0.454 0.000 2.914 40 V HA 0.935 5.055 4.120 0.000 0.000 0.314 40 V C 0.433 176.524 176.094 -0.005 0.000 1.084 40 V CA -0.328 61.835 62.300 -0.228 0.000 0.963 40 V CB 1.341 32.957 31.823 -0.345 0.000 1.025 40 V HN 1.418 nan 8.190 nan 0.000 0.432 41 G N 1.171 110.033 108.800 0.104 0.000 2.313 41 G HA2 0.515 4.475 3.960 0.000 0.000 0.250 41 G HA3 0.515 4.475 3.960 0.000 0.000 0.250 41 G C 0.572 175.553 174.900 0.136 0.000 1.281 41 G CA 0.239 45.404 45.100 0.109 0.000 0.917 41 G HN 1.729 nan 8.290 nan 0.000 0.501 42 A N 1.979 124.846 122.820 0.079 0.000 2.226 42 A HA 0.766 5.086 4.320 0.000 0.000 0.207 42 A C 1.288 178.765 177.584 -0.179 0.000 1.293 42 A CA 1.066 53.138 52.037 0.058 0.000 0.968 42 A CB 0.243 19.275 19.000 0.055 0.000 1.044 42 A HN 1.360 nan 8.150 nan 0.000 0.493 43 A N 0.906 123.532 122.820 -0.322 0.000 2.330 43 A HA 0.715 5.036 4.320 0.000 0.000 0.329 43 A C -2.867 174.189 177.584 -0.879 0.000 1.135 43 A CA -2.026 49.687 52.037 -0.540 0.000 0.817 43 A CB 0.396 19.260 19.000 -0.228 0.000 1.269 43 A HN 0.090 nan 8.150 nan 0.000 0.469 44 P HA 0.083 nan 4.420 nan 0.000 0.266 44 P C -0.959 176.206 177.300 -0.224 0.000 1.215 44 P CA 0.769 63.544 63.100 -0.543 0.000 0.763 44 P CB 0.170 31.713 31.700 -0.261 0.000 0.806 45 H N 4.728 123.640 119.070 -0.264 0.000 2.717 45 H HA 0.261 4.817 4.556 0.000 0.000 0.366 45 H C -1.917 173.260 175.328 -0.251 0.000 1.132 45 H CA -2.014 53.895 56.048 -0.231 0.000 1.180 45 H CB 2.197 31.839 29.762 -0.199 0.000 1.678 45 H HN 0.044 nan 8.280 nan 0.000 0.537 46 P HA -0.162 nan 4.420 nan 0.000 0.217 46 P C 1.023 178.192 177.300 -0.218 0.000 1.158 46 P CA 1.619 64.394 63.100 -0.542 0.000 0.887 46 P CB -0.075 31.104 31.700 -0.868 0.000 0.792 47 F N -2.027 117.913 119.950 -0.016 0.000 2.811 47 F HA 0.103 4.630 4.527 0.000 0.000 0.301 47 F C 0.992 176.564 175.800 -0.380 0.000 1.151 47 F CA -0.562 57.374 58.000 -0.107 0.000 1.412 47 F CB -0.135 38.870 39.000 0.009 0.000 1.113 47 F HN -0.171 nan 8.300 nan 0.000 0.579 48 L N -0.544 120.557 121.223 -0.204 0.000 2.309 48 L HA 0.283 4.623 4.340 0.000 0.000 0.282 48 L C 0.607 177.290 176.870 -0.312 0.000 1.036 48 L CA -0.578 54.029 54.840 -0.389 0.000 0.806 48 L CB 1.288 43.142 42.059 -0.341 0.000 1.220 48 L HN 0.071 nan 8.230 nan 0.000 0.429 49 H N 1.095 120.119 119.070 -0.077 0.000 2.465 49 H HA 0.123 4.679 4.556 0.000 0.000 0.289 49 H C 0.097 175.391 175.328 -0.057 0.000 1.022 49 H CA 0.168 56.184 56.048 -0.054 0.000 1.340 49 H CB 0.291 30.012 29.762 -0.069 0.000 1.437 49 H HN 0.474 nan 8.280 nan 0.000 0.539 50 R N -0.228 120.285 120.500 0.021 0.000 2.817 50 R HA 0.461 4.801 4.340 0.000 0.000 0.268 50 R C -1.728 174.571 176.300 -0.003 0.000 1.027 50 R CA -1.125 54.933 56.100 -0.069 0.000 0.928 50 R CB 1.671 31.929 30.300 -0.070 0.000 1.228 50 R HN 0.131 nan 8.270 nan 0.000 0.469 51 Y N -2.381 117.890 120.300 -0.047 0.000 2.670 51 Y HA 0.443 4.993 4.550 0.001 0.000 0.334 51 Y C -1.587 174.337 175.900 0.039 0.000 1.185 51 Y CA -1.779 56.300 58.100 -0.035 0.000 1.053 51 Y CB 0.648 39.067 38.460 -0.068 0.000 1.298 51 Y HN 0.602 nan 8.280 nan 0.000 0.459 52 Y N 2.804 123.188 120.300 0.140 0.000 2.537 52 Y HA 0.329 4.879 4.550 0.000 0.000 0.339 52 Y C -0.516 175.437 175.900 0.087 0.000 1.066 52 Y CA -0.570 57.560 58.100 0.050 0.000 1.357 52 Y CB 0.671 39.135 38.460 0.006 0.000 1.175 52 Y HN 0.684 nan 8.280 nan 0.000 0.525 53 Q N 7.278 126.950 119.800 -0.214 0.000 2.430 53 Q HA 0.272 4.613 4.340 0.000 0.000 0.245 53 Q C 0.831 176.502 176.000 -0.548 0.000 1.021 53 Q CA -0.446 55.176 55.803 -0.301 0.000 0.867 53 Q CB 1.069 29.710 28.738 -0.162 0.000 1.210 53 Q HN 0.818 nan 8.270 nan 0.000 0.487 54 R N 1.113 121.143 120.500 -0.783 0.000 2.115 54 R HA -0.162 4.178 4.340 0.000 0.000 0.230 54 R C 2.080 178.092 176.300 -0.481 0.000 1.111 54 R CA 1.091 56.636 56.100 -0.924 0.000 0.976 54 R CB 0.135 29.638 30.300 -1.329 0.000 0.870 54 R HN 0.616 nan 8.270 nan 0.000 0.445 55 Q N 1.064 120.679 119.800 -0.309 0.000 2.224 55 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 55 Q C 1.728 177.679 176.000 -0.082 0.000 0.970 55 Q CA 1.462 57.177 55.803 -0.146 0.000 0.865 55 Q CB -0.226 28.449 28.738 -0.104 0.000 0.922 55 Q HN 0.409 nan 8.270 nan 0.000 0.445 56 L N 1.137 122.303 121.223 -0.095 0.000 2.509 56 L HA 0.145 4.485 4.340 0.000 0.000 0.222 56 L C 1.064 177.933 176.870 -0.001 0.000 1.123 56 L CA -0.058 54.757 54.840 -0.043 0.000 0.856 56 L CB 0.302 42.332 42.059 -0.049 0.000 0.985 56 L HN 0.026 nan 8.230 nan 0.000 0.456 57 S N -0.716 114.989 115.700 0.009 0.000 2.452 57 S HA 0.112 4.582 4.470 0.000 0.000 0.284 57 S C 1.249 175.923 174.600 0.123 0.000 1.171 57 S CA -0.327 57.930 58.200 0.096 0.000 1.064 57 S CB 1.138 64.450 63.200 0.187 0.000 0.967 57 S HN 0.313 nan 8.310 nan 0.000 0.484 58 S N 2.958 118.719 115.700 0.102 0.000 2.522 58 S HA -0.056 4.414 4.470 0.000 0.000 0.227 58 S C 1.306 175.969 174.600 0.105 0.000 0.986 58 S CA 0.862 59.116 58.200 0.091 0.000 0.929 58 S CB -0.527 62.710 63.200 0.061 0.000 0.769 58 S HN 0.829 nan 8.310 nan 0.000 0.529 59 T N -2.195 112.438 114.554 0.132 0.000 3.105 59 T HA 0.247 4.597 4.350 0.000 0.000 0.253 59 T C 0.125 174.918 174.700 0.156 0.000 1.047 59 T CA -0.629 61.542 62.100 0.118 0.000 0.944 59 T CB -0.703 68.224 68.868 0.099 0.000 1.016 59 T HN 0.409 nan 8.240 nan 0.000 0.544 60 Y N 3.192 123.548 120.300 0.094 0.000 2.526 60 Y HA 0.401 4.951 4.550 0.000 0.000 0.330 60 Y C 0.130 176.077 175.900 0.079 0.000 1.156 60 Y CA -0.915 57.252 58.100 0.113 0.000 1.419 60 Y CB 0.352 38.871 38.460 0.098 0.000 1.250 60 Y HN 0.060 nan 8.280 nan 0.000 0.540 61 R N 4.852 124.932 120.500 -0.700 0.000 2.513 61 R HA 0.175 4.515 4.340 0.000 0.000 0.301 61 R C -1.475 174.310 176.300 -0.859 0.000 0.968 61 R CA -1.036 54.689 56.100 -0.625 0.000 0.872 61 R CB 1.234 31.389 30.300 -0.242 0.000 1.177 61 R HN 0.641 nan 8.270 nan 0.000 0.444 62 D N 3.205 123.211 120.400 -0.656 0.000 2.317 62 D HA 0.069 4.709 4.640 0.000 0.000 0.252 62 D C 0.670 176.899 176.300 -0.119 0.000 1.174 62 D CA -0.031 53.789 54.000 -0.299 0.000 0.866 62 D CB 1.295 42.083 40.800 -0.020 0.000 1.127 62 D HN 0.476 nan 8.370 nan 0.000 0.467 63 L N 3.282 124.479 121.223 -0.043 0.000 2.558 63 L HA 0.129 4.469 4.340 0.000 0.000 0.225 63 L C 0.809 177.688 176.870 0.016 0.000 1.128 63 L CA 0.026 54.861 54.840 -0.007 0.000 0.868 63 L CB -0.064 42.006 42.059 0.019 0.000 1.006 63 L HN 0.482 nan 8.230 nan 0.000 0.454 64 R N 0.600 121.120 120.500 0.033 0.000 3.333 64 R HA -0.201 4.139 4.340 0.000 0.000 0.256 64 R C -0.216 176.104 176.300 0.034 0.000 1.010 64 R CA 0.646 56.768 56.100 0.037 0.000 0.680 64 R CB -1.497 28.817 30.300 0.023 0.000 1.102 64 R HN 0.195 nan 8.270 nan 0.000 0.440 65 K N -0.211 120.216 120.400 0.044 0.000 2.565 65 K HA 0.435 4.755 4.320 0.000 0.000 0.251 65 K C -0.217 176.409 176.600 0.044 0.000 0.956 65 K CA -0.164 56.145 56.287 0.036 0.000 0.809 65 K CB 1.653 34.172 32.500 0.031 0.000 1.267 65 K HN 0.174 nan 8.250 nan 0.000 0.438 66 G N 1.457 110.275 108.800 0.030 0.000 2.448 66 G HA2 0.506 4.467 3.960 0.000 0.000 0.285 66 G HA3 0.506 4.467 3.960 0.000 0.000 0.285 66 G C -1.254 173.650 174.900 0.006 0.000 1.176 66 G CA -0.486 44.629 45.100 0.026 0.000 0.852 66 G HN 0.355 nan 8.290 nan 0.000 0.530 67 V N 0.266 120.177 119.914 -0.006 0.000 2.686 67 V HA 0.715 4.835 4.120 0.000 0.000 0.306 67 V C -0.962 175.027 176.094 -0.174 0.000 1.065 67 V CA -0.674 61.586 62.300 -0.067 0.000 0.894 67 V CB 0.961 32.768 31.823 -0.027 0.000 1.004 67 V HN 1.102 nan 8.190 nan 0.000 0.424 68 Y N 4.825 124.991 120.300 -0.223 0.000 2.328 68 Y HA 0.802 5.352 4.550 0.000 0.000 0.333 68 Y C -0.770 174.873 175.900 -0.428 0.000 0.958 68 Y CA -0.898 57.025 58.100 -0.295 0.000 1.167 68 Y CB 1.767 40.123 38.460 -0.174 0.000 1.151 68 Y HN 0.666 nan 8.280 nan 0.000 0.470 69 V N 7.080 126.560 119.914 -0.723 0.000 2.407 69 V HA 0.437 4.557 4.120 0.000 0.000 0.291 69 V C -2.776 172.968 176.094 -0.584 0.000 1.018 69 V CA -2.542 59.275 62.300 -0.804 0.000 0.842 69 V CB 2.077 33.015 31.823 -1.476 0.000 0.996 69 V HN 0.852 nan 8.190 nan 0.000 0.426 70 P HA 0.349 nan 4.420 nan 0.000 0.287 70 P C -1.353 175.969 177.300 0.036 0.000 1.281 70 P CA -0.230 62.807 63.100 -0.105 0.000 0.781 70 P CB 0.582 32.242 31.700 -0.066 0.000 0.903 71 Y N 3.188 123.493 120.300 0.008 0.000 2.528 71 Y HA 0.258 4.808 4.550 0.000 0.000 0.335 71 Y C 1.510 177.484 175.900 0.123 0.000 1.093 71 Y CA -0.415 57.769 58.100 0.140 0.000 1.134 71 Y CB 0.740 39.410 38.460 0.350 0.000 1.253 71 Y HN 0.553 nan 8.280 nan 0.000 0.478 72 C N 0.915 119.811 119.300 -0.675 0.000 2.124 72 C HA -0.424 4.036 4.460 0.000 0.000 0.221 72 C C 2.546 177.490 174.990 -0.077 0.000 1.044 72 C CA 2.931 61.714 59.018 -0.392 0.000 1.821 72 C CB -1.607 25.857 27.740 -0.460 0.000 1.461 72 C HN 0.981 nan 8.230 nan 0.000 0.350 73 Q N -0.432 119.397 119.800 0.048 0.000 2.339 73 Q HA 0.439 4.779 4.340 0.000 0.000 0.205 73 Q C 1.194 177.268 176.000 0.123 0.000 0.925 73 Q CA 1.748 57.601 55.803 0.083 0.000 0.898 73 Q CB -0.404 28.395 28.738 0.101 0.000 1.013 73 Q HN 0.982 nan 8.270 nan 0.000 0.504 74 G N -1.414 107.510 108.800 0.206 0.000 3.234 74 G HA2 0.694 4.654 3.960 0.000 0.000 0.159 74 G HA3 0.694 4.654 3.960 0.000 0.000 0.159 74 G C -0.667 174.344 174.900 0.184 0.000 1.175 74 G CA 0.355 45.577 45.100 0.204 0.000 0.900 74 G HN 1.000 nan 8.290 nan 0.000 0.621 75 K N -0.786 119.713 120.400 0.164 0.000 2.598 75 K HA 0.577 4.897 4.320 0.000 0.000 0.271 75 K C -1.593 174.987 176.600 -0.033 0.000 0.947 75 K CA -0.455 55.845 56.287 0.022 0.000 0.854 75 K CB 0.991 33.465 32.500 -0.043 0.000 1.401 75 K HN 1.299 nan 8.250 nan 0.000 0.415 76 W N 1.237 122.327 121.300 -0.349 0.000 2.736 76 W HA 0.827 5.488 4.660 0.001 0.000 0.335 76 W C -0.645 175.716 176.519 -0.263 0.000 1.059 76 W CA -0.662 56.407 57.345 -0.460 0.000 1.226 76 W CB 1.135 29.992 29.460 -1.005 0.000 1.416 76 W HN 0.894 nan 8.180 nan 0.000 0.505 77 E N 1.219 121.447 120.200 0.047 0.000 2.248 77 E HA 0.646 4.996 4.350 0.000 0.000 0.267 77 E C -0.643 176.054 176.600 0.161 0.000 0.877 77 E CA -0.542 55.853 56.400 -0.009 0.000 0.759 77 E CB 2.257 31.938 29.700 -0.031 0.000 1.182 77 E HN 0.776 nan 8.360 nan 0.000 0.418 78 G N 2.429 111.321 108.800 0.155 0.000 2.727 78 G HA2 0.428 4.388 3.960 0.000 0.000 0.289 78 G HA3 0.428 4.388 3.960 0.000 0.000 0.289 78 G C -1.370 173.614 174.900 0.140 0.000 1.418 78 G CA -0.670 44.558 45.100 0.213 0.000 0.818 78 G HN 0.496 nan 8.290 nan 0.000 0.486 79 E N 0.132 120.418 120.200 0.144 0.000 2.176 79 E HA 0.428 4.778 4.350 0.000 0.000 0.267 79 E C -0.220 176.479 176.600 0.165 0.000 0.893 79 E CA -0.513 55.965 56.400 0.129 0.000 0.761 79 E CB 2.513 32.282 29.700 0.115 0.000 1.133 79 E HN 0.275 nan 8.360 nan 0.000 0.409 80 L N 1.751 123.061 121.223 0.145 0.000 2.476 80 L HA 0.648 4.988 4.340 0.000 0.000 0.255 80 L C 0.832 177.803 176.870 0.167 0.000 1.218 80 L CA 0.016 54.945 54.840 0.150 0.000 0.819 80 L CB 0.570 42.695 42.059 0.111 0.000 1.119 80 L HN 0.754 nan 8.230 nan 0.000 0.485 81 G N -0.602 108.291 108.800 0.155 0.000 2.342 81 G HA2 0.472 4.432 3.960 0.000 0.000 0.297 81 G HA3 0.472 4.432 3.960 0.000 0.000 0.297 81 G C -1.298 173.657 174.900 0.091 0.000 1.313 81 G CA -0.022 45.138 45.100 0.099 0.000 0.830 81 G HN 0.659 nan 8.290 nan 0.000 0.506 82 T N -1.967 112.594 114.554 0.012 0.000 2.916 82 T HA 0.806 5.156 4.350 0.000 0.000 0.292 82 T C -1.403 173.364 174.700 0.111 0.000 1.055 82 T CA -0.601 61.540 62.100 0.068 0.000 1.009 82 T CB 2.919 71.801 68.868 0.025 0.000 1.118 82 T HN 0.754 nan 8.240 nan 0.000 0.497 83 D N -0.276 120.215 120.400 0.150 0.000 2.710 83 D HA 0.295 4.935 4.640 0.000 0.000 0.276 83 D C -1.059 175.323 176.300 0.136 0.000 1.267 83 D CA -0.645 53.462 54.000 0.177 0.000 0.772 83 D CB 1.635 42.607 40.800 0.286 0.000 1.299 83 D HN 0.697 nan 8.370 nan 0.000 0.421 84 L N 0.978 122.272 121.223 0.119 0.000 2.380 84 L HA 0.519 4.859 4.340 0.000 0.000 0.273 84 L C -0.046 176.884 176.870 0.100 0.000 1.138 84 L CA -0.488 54.406 54.840 0.091 0.000 0.832 84 L CB 0.986 43.086 42.059 0.069 0.000 1.124 84 L HN 0.082 nan 8.230 nan 0.000 0.454 85 V N 1.982 121.960 119.914 0.106 0.000 2.876 85 V HA 0.592 4.712 4.120 0.000 0.000 0.312 85 V C -0.278 175.871 176.094 0.092 0.000 1.085 85 V CA -0.458 61.909 62.300 0.112 0.000 0.945 85 V CB 2.202 34.128 31.823 0.171 0.000 1.017 85 V HN 0.818 nan 8.190 nan 0.000 0.428 86 S N 2.517 118.247 115.700 0.050 0.000 2.588 86 S HA 0.730 5.201 4.470 0.000 0.000 0.275 86 S C -1.018 173.584 174.600 0.003 0.000 1.130 86 S CA -0.509 57.714 58.200 0.037 0.000 0.855 86 S CB 1.847 65.058 63.200 0.019 0.000 1.116 86 S HN 0.555 nan 8.310 nan 0.000 0.472 87 I N 3.112 123.689 120.570 0.011 0.000 2.405 87 I HA 0.293 4.463 4.170 0.000 0.000 0.280 87 I C -1.958 174.145 176.117 -0.025 0.000 1.027 87 I CA -2.180 59.114 61.300 -0.010 0.000 1.161 87 I CB 1.693 39.702 38.000 0.014 0.000 1.300 87 I HN 0.403 nan 8.210 nan 0.000 0.463 88 P HA -0.175 nan 4.420 nan 0.000 0.214 88 P C 0.432 177.619 177.300 -0.188 0.000 1.163 88 P CA 1.697 64.678 63.100 -0.198 0.000 0.889 88 P CB 0.021 31.496 31.700 -0.375 0.000 0.790 89 H N -1.250 117.850 119.070 0.050 0.000 2.727 89 H HA 0.468 5.024 4.556 0.000 0.000 0.312 89 H C 1.058 176.423 175.328 0.060 0.000 1.204 89 H CA -0.544 55.538 56.048 0.056 0.000 1.122 89 H CB -0.374 29.421 29.762 0.054 0.000 1.453 89 H HN 0.155 nan 8.280 nan 0.000 0.514 90 G N 0.514 109.390 108.800 0.127 0.000 3.183 90 G HA2 0.279 4.239 3.960 0.000 0.000 0.247 90 G HA3 0.279 4.239 3.960 0.000 0.000 0.247 90 G C -2.526 172.436 174.900 0.102 0.000 1.211 90 G CA -1.334 43.831 45.100 0.109 0.000 0.835 90 G HN -0.034 nan 8.290 nan 0.000 0.604 91 P HA 0.099 nan 4.420 nan 0.000 0.271 91 P C -0.652 176.684 177.300 0.060 0.000 1.218 91 P CA -0.336 62.816 63.100 0.087 0.000 0.780 91 P CB 0.806 32.545 31.700 0.065 0.000 0.901 92 N N 2.162 120.899 118.700 0.061 0.000 3.178 92 N HA 0.161 4.902 4.740 0.000 0.000 0.300 92 N C -0.573 174.953 175.510 0.026 0.000 1.242 92 N CA 0.065 53.140 53.050 0.042 0.000 1.192 92 N CB -0.441 38.074 38.487 0.046 0.000 1.463 92 N HN 0.199 nan 8.380 nan 0.000 0.539 93 V N -1.285 118.637 119.914 0.013 0.000 3.049 93 V HA 0.639 4.759 4.120 0.000 0.000 0.309 93 V C -0.217 175.871 176.094 -0.009 0.000 1.148 93 V CA -0.822 61.472 62.300 -0.009 0.000 0.990 93 V CB 1.791 33.592 31.823 -0.037 0.000 1.039 93 V HN 0.078 nan 8.190 nan 0.000 0.430 94 T N 2.962 117.505 114.554 -0.019 0.000 2.809 94 T HA 0.718 5.068 4.350 0.000 0.000 0.284 94 T C -0.313 174.368 174.700 -0.032 0.000 0.992 94 T CA -0.462 61.633 62.100 -0.008 0.000 0.957 94 T CB 1.283 70.154 68.868 0.004 0.000 0.942 94 T HN 1.422 nan 8.240 nan 0.000 0.439 95 V N 1.325 121.220 119.914 -0.031 0.000 2.680 95 V HA 0.706 4.827 4.120 0.000 0.000 0.309 95 V C -0.134 175.948 176.094 -0.020 0.000 1.052 95 V CA -1.487 60.766 62.300 -0.078 0.000 0.908 95 V CB 1.802 33.495 31.823 -0.216 0.000 1.001 95 V HN 0.849 nan 8.190 nan 0.000 0.431 96 R N 2.538 123.019 120.500 -0.031 0.000 2.234 96 R HA 0.766 5.106 4.340 0.000 0.000 0.324 96 R C -0.260 176.044 176.300 0.006 0.000 1.054 96 R CA 0.413 56.519 56.100 0.010 0.000 0.912 96 R CB 0.884 31.185 30.300 0.003 0.000 1.030 96 R HN 1.228 nan 8.270 nan 0.000 0.455 97 A N 3.963 126.831 122.820 0.080 0.000 2.566 97 A HA 0.411 4.731 4.320 0.000 0.000 0.292 97 A C -1.227 176.467 177.584 0.183 0.000 1.112 97 A CA -1.087 51.020 52.037 0.117 0.000 0.707 97 A CB 1.378 20.502 19.000 0.208 0.000 1.302 97 A HN 0.773 nan 8.150 nan 0.000 0.409 98 N N 0.609 119.422 118.700 0.189 0.000 2.483 98 N HA 0.326 5.066 4.740 0.000 0.000 0.264 98 N C -0.926 174.762 175.510 0.297 0.000 1.197 98 N CA 0.657 53.828 53.050 0.200 0.000 0.927 98 N CB 0.534 39.120 38.487 0.165 0.000 1.065 98 N HN 0.508 nan 8.380 nan 0.000 0.461 99 I N 1.139 121.840 120.570 0.218 0.000 2.447 99 I HA 0.289 4.460 4.170 0.000 0.000 0.287 99 I C -0.140 176.032 176.117 0.093 0.000 1.023 99 I CA -0.970 60.399 61.300 0.116 0.000 1.083 99 I CB 1.751 39.785 38.000 0.057 0.000 1.245 99 I HN 0.380 nan 8.210 nan 0.000 0.434 100 A N 5.512 128.342 122.820 0.016 0.000 2.343 100 A HA 0.714 5.035 4.320 0.000 0.000 0.305 100 A C 0.331 177.933 177.584 0.029 0.000 1.308 100 A CA -0.393 51.700 52.037 0.094 0.000 0.949 100 A CB 0.270 19.395 19.000 0.208 0.000 1.148 100 A HN 0.788 nan 8.150 nan 0.000 0.545 101 A N 4.209 127.110 122.820 0.135 0.000 2.343 101 A HA 0.532 4.852 4.320 0.000 0.000 0.305 101 A C 0.126 177.784 177.584 0.123 0.000 1.308 101 A CA -0.346 51.779 52.037 0.146 0.000 0.949 101 A CB -0.480 18.638 19.000 0.196 0.000 1.148 101 A HN 0.770 nan 8.150 nan 0.000 0.545 102 I N 3.369 123.990 120.570 0.086 0.000 2.517 102 I HA 0.061 4.231 4.170 0.000 0.000 0.285 102 I C 1.528 177.709 176.117 0.108 0.000 1.106 102 I CA 0.381 61.756 61.300 0.125 0.000 1.402 102 I CB 0.919 38.971 38.000 0.088 0.000 1.399 102 I HN 0.818 nan 8.210 nan 0.000 0.535 103 T N 0.867 115.480 114.554 0.098 0.000 2.971 103 T HA 0.202 4.553 4.350 0.000 0.000 0.252 103 T C 0.389 175.121 174.700 0.054 0.000 1.022 103 T CA -0.193 61.933 62.100 0.042 0.000 0.980 103 T CB 0.393 69.275 68.868 0.023 0.000 1.044 103 T HN 0.618 nan 8.240 nan 0.000 0.501 104 E N 1.254 121.507 120.200 0.088 0.000 2.307 104 E HA 0.482 4.832 4.350 0.000 0.000 0.280 104 E C -1.624 175.037 176.600 0.101 0.000 0.900 104 E CA -0.552 55.902 56.400 0.089 0.000 0.790 104 E CB 1.844 31.575 29.700 0.051 0.000 1.261 104 E HN 0.355 nan 8.360 nan 0.000 0.405 105 S N 3.181 118.958 115.700 0.129 0.000 2.547 105 S HA 0.451 4.921 4.470 0.000 0.000 0.281 105 S C -1.168 173.517 174.600 0.142 0.000 1.118 105 S CA -0.973 57.282 58.200 0.093 0.000 0.947 105 S CB 1.914 65.110 63.200 -0.007 0.000 1.053 105 S HN 0.468 nan 8.310 nan 0.000 0.482 106 D N 1.724 122.205 120.400 0.135 0.000 2.425 106 D HA 0.414 5.054 4.640 0.000 0.000 0.240 106 D C 0.227 176.653 176.300 0.211 0.000 1.080 106 D CA 0.098 54.193 54.000 0.159 0.000 0.836 106 D CB 1.300 42.165 40.800 0.109 0.000 1.125 106 D HN 1.127 nan 8.370 nan 0.000 0.525 107 K N 2.843 123.389 120.400 0.243 0.000 3.311 107 K HA -0.250 4.070 4.320 0.000 0.000 0.270 107 K C -0.098 176.685 176.600 0.305 0.000 0.927 107 K CA 1.674 58.119 56.287 0.264 0.000 0.706 107 K CB -2.721 29.906 32.500 0.212 0.000 1.418 107 K HN 0.511 nan 8.250 nan 0.000 0.459 108 F N -1.246 118.746 119.950 0.071 0.000 2.495 108 F HA 0.474 5.001 4.527 0.000 0.000 0.272 108 F C 0.480 176.223 175.800 -0.094 0.000 0.919 108 F CA -0.656 57.311 58.000 -0.055 0.000 1.178 108 F CB 0.883 39.748 39.000 -0.226 0.000 1.030 108 F HN 0.211 nan 8.300 nan 0.000 0.777 109 F N 3.087 122.999 119.950 -0.063 0.000 2.472 109 F HA 0.272 4.799 4.527 0.001 0.000 0.364 109 F C 0.196 175.889 175.800 -0.178 0.000 1.090 109 F CA -0.326 57.470 58.000 -0.341 0.000 1.188 109 F CB 0.291 39.089 39.000 -0.337 0.000 1.105 109 F HN -0.233 nan 8.300 nan 0.000 0.536 110 I N 3.574 124.017 120.570 -0.211 0.000 2.416 110 I HA 0.001 4.171 4.170 0.000 0.000 0.288 110 I C 0.357 176.219 176.117 -0.424 0.000 1.051 110 I CA -0.396 60.779 61.300 -0.209 0.000 1.375 110 I CB 0.442 38.399 38.000 -0.073 0.000 1.407 110 I HN 0.518 nan 8.210 nan 0.000 0.516 111 N N 5.092 123.382 118.700 -0.684 0.000 2.429 111 N HA 0.126 4.866 4.740 0.000 0.000 0.271 111 N C 0.791 176.020 175.510 -0.468 0.000 1.272 111 N CA 1.384 53.827 53.050 -1.012 0.000 0.921 111 N CB 0.532 38.276 38.487 -1.238 0.000 1.128 111 N HN 0.849 nan 8.380 nan 0.000 0.481 112 G N 1.693 110.285 108.800 -0.347 0.000 2.213 112 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 112 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 112 G C 0.149 174.964 174.900 -0.142 0.000 0.991 112 G CA 0.306 45.305 45.100 -0.169 0.000 0.629 112 G HN 1.007 nan 8.290 nan 0.000 0.517 113 S N -0.102 115.448 115.700 -0.250 0.000 2.579 113 S HA 0.436 4.906 4.470 0.000 0.000 0.275 113 S C 0.748 175.149 174.600 -0.331 0.000 1.345 113 S CA 0.629 58.669 58.200 -0.267 0.000 1.031 113 S CB 1.540 64.463 63.200 -0.462 0.000 0.892 113 S HN 0.299 nan 8.310 nan 0.000 0.529 114 N N 0.948 119.491 118.700 -0.261 0.000 2.280 114 N HA 0.171 4.911 4.740 0.000 0.000 0.192 114 N C -0.146 175.030 175.510 -0.558 0.000 1.109 114 N CA -0.414 52.439 53.050 -0.328 0.000 0.855 114 N CB 0.193 38.554 38.487 -0.209 0.000 0.974 114 N HN 0.816 nan 8.380 nan 0.000 0.482 115 W N 0.095 121.064 121.300 -0.552 0.000 2.376 115 W HA 0.444 5.104 4.660 0.000 0.000 0.322 115 W C -0.421 175.965 176.519 -0.221 0.000 1.160 115 W CA -0.500 56.591 57.345 -0.423 0.000 1.218 115 W CB 0.620 29.924 29.460 -0.261 0.000 1.205 115 W HN -0.069 nan 8.180 nan 0.000 0.559 116 E N 2.005 122.257 120.200 0.087 0.000 2.526 116 E HA 0.316 4.666 4.350 0.000 0.000 0.208 116 E C 0.644 177.389 176.600 0.241 0.000 0.997 116 E CA 0.116 56.501 56.400 -0.026 0.000 0.961 116 E CB 1.209 30.855 29.700 -0.090 0.000 1.030 116 E HN 0.647 nan 8.360 nan 0.000 0.483 117 G N -0.198 108.874 108.800 0.453 0.000 2.645 117 G HA2 0.596 4.557 3.960 0.000 0.000 0.292 117 G HA3 0.596 4.557 3.960 0.000 0.000 0.292 117 G C -1.697 173.271 174.900 0.113 0.000 1.415 117 G CA -0.688 44.573 45.100 0.268 0.000 0.785 117 G HN 0.058 nan 8.290 nan 0.000 0.483 118 I N -0.147 120.390 120.570 -0.055 0.000 2.545 118 I HA 0.592 4.763 4.170 0.000 0.000 0.292 118 I C -1.364 174.775 176.117 0.036 0.000 1.040 118 I CA -1.180 60.042 61.300 -0.131 0.000 1.068 118 I CB 2.163 40.049 38.000 -0.189 0.000 1.251 118 I HN 0.389 nan 8.210 nan 0.000 0.424 119 L N 7.953 129.187 121.223 0.018 0.000 2.356 119 L HA 0.580 4.920 4.340 0.000 0.000 0.264 119 L C 0.070 176.927 176.870 -0.022 0.000 1.029 119 L CA -0.153 54.712 54.840 0.042 0.000 0.897 119 L CB 0.777 42.755 42.059 -0.134 0.000 1.256 119 L HN 0.593 nan 8.230 nan 0.000 0.444 120 G N 4.300 113.132 108.800 0.053 0.000 2.334 120 G HA2 0.330 4.291 3.960 0.000 0.000 0.261 120 G HA3 0.330 4.291 3.960 0.000 0.000 0.261 120 G C 0.366 175.263 174.900 -0.006 0.000 1.257 120 G CA -0.260 44.864 45.100 0.039 0.000 0.935 120 G HN 0.702 nan 8.290 nan 0.000 0.480 121 L N 2.061 123.244 121.223 -0.066 0.000 2.808 121 L HA 0.300 4.640 4.340 0.000 0.000 0.246 121 L C 1.785 178.620 176.870 -0.058 0.000 1.153 121 L CA -0.196 54.546 54.840 -0.163 0.000 0.956 121 L CB 0.084 41.868 42.059 -0.459 0.000 1.270 121 L HN 0.616 nan 8.230 nan 0.000 0.528 122 A N -0.735 122.057 122.820 -0.048 0.000 2.296 122 A HA 0.387 4.707 4.320 0.000 0.000 0.276 122 A C -0.530 176.838 177.584 -0.359 0.000 1.356 122 A CA 0.011 51.883 52.037 -0.275 0.000 0.825 122 A CB 0.038 18.938 19.000 -0.167 0.000 1.308 122 A HN 0.097 nan 8.150 nan 0.000 0.515 123 Y N -2.007 118.170 120.300 -0.206 0.000 2.340 123 Y HA 0.422 4.973 4.550 0.000 0.000 0.327 123 Y C 1.740 177.623 175.900 -0.029 0.000 1.321 123 Y CA 0.311 58.361 58.100 -0.083 0.000 1.433 123 Y CB 0.713 39.131 38.460 -0.071 0.000 1.373 123 Y HN 0.646 nan 8.280 nan 0.000 0.538 124 A N 0.075 123.012 122.820 0.195 0.000 1.933 124 A HA -0.210 4.110 4.320 0.000 0.000 0.218 124 A C 2.000 179.638 177.584 0.090 0.000 1.175 124 A CA 1.925 54.031 52.037 0.115 0.000 0.628 124 A CB -0.807 18.256 19.000 0.105 0.000 0.814 124 A HN 0.946 nan 8.150 nan 0.000 0.444 125 E N 0.008 120.273 120.200 0.107 0.000 2.114 125 E HA -0.219 4.131 4.350 0.000 0.000 0.199 125 E C 1.448 178.089 176.600 0.069 0.000 1.008 125 E CA 1.711 58.162 56.400 0.084 0.000 0.810 125 E CB -0.282 29.482 29.700 0.108 0.000 0.739 125 E HN 0.832 nan 8.360 nan 0.000 0.456 126 I N -2.105 118.488 120.570 0.038 0.000 3.855 126 I HA 0.357 4.527 4.170 0.000 0.000 0.327 126 I C 0.387 176.502 176.117 -0.004 0.000 1.359 126 I CA -0.549 60.736 61.300 -0.025 0.000 1.142 126 I CB 0.485 38.329 38.000 -0.260 0.000 1.041 126 I HN -0.105 nan 8.210 nan 0.000 0.403 127 A N 1.608 124.447 122.820 0.031 0.000 2.340 127 A HA 0.667 4.987 4.320 0.000 0.000 0.268 127 A C 0.084 177.697 177.584 0.048 0.000 1.100 127 A CA -0.409 51.661 52.037 0.056 0.000 0.803 127 A CB 0.453 19.496 19.000 0.072 0.000 1.043 127 A HN 0.518 nan 8.150 nan 0.000 0.488 128 R N 1.861 122.394 120.500 0.054 0.000 2.637 128 R HA 0.406 4.746 4.340 0.000 0.000 0.291 128 R C -2.070 174.249 176.300 0.031 0.000 0.963 128 R CA -1.729 54.382 56.100 0.018 0.000 0.901 128 R CB 1.537 31.816 30.300 -0.036 0.000 1.160 128 R HN 0.444 nan 8.270 nan 0.000 0.457 129 P HA -0.129 nan 4.420 nan 0.000 0.216 129 P C -0.743 176.560 177.300 0.005 0.000 1.153 129 P CA 1.211 64.307 63.100 -0.006 0.000 0.844 129 P CB 0.199 31.897 31.700 -0.003 0.000 0.787 130 D N -3.375 117.037 120.400 0.019 0.000 2.664 130 D HA 0.102 4.742 4.640 0.000 0.000 0.292 130 D C -0.102 176.218 176.300 0.032 0.000 1.214 130 D CA -0.745 53.267 54.000 0.021 0.000 0.932 130 D CB -0.093 40.716 40.800 0.014 0.000 1.420 130 D HN -0.215 nan 8.370 nan 0.000 0.471 131 D N -0.524 119.894 120.400 0.030 0.000 2.403 131 D HA -0.142 4.498 4.640 0.000 0.000 0.227 131 D C 1.038 177.361 176.300 0.039 0.000 0.995 131 D CA 0.812 54.835 54.000 0.038 0.000 0.928 131 D CB -0.422 40.398 40.800 0.033 0.000 0.887 131 D HN 0.303 nan 8.370 nan 0.000 0.529 132 S N -0.833 114.888 115.700 0.034 0.000 2.535 132 S HA 0.081 4.551 4.470 0.000 0.000 0.214 132 S C 0.731 175.355 174.600 0.040 0.000 0.980 132 S CA -0.696 57.523 58.200 0.032 0.000 0.907 132 S CB -0.269 62.946 63.200 0.024 0.000 0.790 132 S HN 0.150 nan 8.310 nan 0.000 0.510 133 L N 3.341 124.595 121.223 0.050 0.000 2.334 133 L HA 0.387 4.727 4.340 0.000 0.000 0.286 133 L C 0.173 177.087 176.870 0.074 0.000 1.108 133 L CA -0.120 54.760 54.840 0.065 0.000 0.875 133 L CB 0.225 42.331 42.059 0.078 0.000 1.246 133 L HN 0.259 nan 8.230 nan 0.000 0.439 134 E N 6.411 126.649 120.200 0.064 0.000 2.415 134 E HA 0.101 4.451 4.350 0.000 0.000 0.260 134 E C -2.119 174.529 176.600 0.080 0.000 1.016 134 E CA -1.547 54.888 56.400 0.060 0.000 0.924 134 E CB 0.592 30.312 29.700 0.033 0.000 0.961 134 E HN 0.419 nan 8.360 nan 0.000 0.459 135 P HA -0.063 nan 4.420 nan 0.000 0.269 135 P C 0.056 177.420 177.300 0.107 0.000 1.215 135 P CA -0.071 63.099 63.100 0.116 0.000 0.780 135 P CB 0.386 32.139 31.700 0.088 0.000 0.898 136 F N 2.081 122.024 119.950 -0.013 0.000 2.065 136 F HA -0.251 4.276 4.527 0.000 0.000 0.298 136 F C 1.979 177.723 175.800 -0.093 0.000 1.112 136 F CA 1.603 59.537 58.000 -0.110 0.000 1.212 136 F CB -0.727 38.097 39.000 -0.292 0.000 0.975 136 F HN 0.214 nan 8.300 nan 0.000 0.476 137 F N 1.250 121.107 119.950 -0.155 0.000 2.216 137 F HA -0.152 4.375 4.527 0.000 0.000 0.300 137 F C 1.993 177.657 175.800 -0.226 0.000 1.085 137 F CA 1.987 59.838 58.000 -0.249 0.000 1.326 137 F CB -0.611 38.290 39.000 -0.165 0.000 1.027 137 F HN -0.008 nan 8.300 nan 0.000 0.497 138 D N -0.843 119.562 120.400 0.008 0.000 2.144 138 D HA -0.166 4.474 4.640 0.000 0.000 0.199 138 D C 2.382 178.591 176.300 -0.151 0.000 0.984 138 D CA 1.657 55.645 54.000 -0.021 0.000 0.834 138 D CB -0.256 40.566 40.800 0.036 0.000 0.955 138 D HN 0.157 nan 8.370 nan 0.000 0.465 139 S N 0.002 115.559 115.700 -0.238 0.000 2.387 139 S HA -0.077 4.394 4.470 0.000 0.000 0.226 139 S C 1.792 176.140 174.600 -0.420 0.000 1.026 139 S CA 0.213 58.241 58.200 -0.287 0.000 0.972 139 S CB -0.211 62.823 63.200 -0.276 0.000 0.814 139 S HN 0.175 nan 8.310 nan 0.000 0.477 140 L N 1.844 122.661 121.223 -0.677 0.000 2.046 140 L HA -0.040 4.300 4.340 0.000 0.000 0.208 140 L C 2.162 178.730 176.870 -0.502 0.000 1.077 140 L CA 1.486 55.895 54.840 -0.717 0.000 0.747 140 L CB -0.503 40.933 42.059 -1.038 0.000 0.896 140 L HN 0.109 nan 8.230 nan 0.000 0.432 141 V N -0.497 119.132 119.914 -0.474 0.000 2.358 141 V HA -0.274 3.846 4.120 0.000 0.000 0.246 141 V C 2.536 178.525 176.094 -0.175 0.000 1.047 141 V CA 2.051 64.182 62.300 -0.282 0.000 1.035 141 V CB -0.569 31.157 31.823 -0.162 0.000 0.658 141 V HN 0.432 nan 8.190 nan 0.000 0.452 142 K N -0.366 119.936 120.400 -0.162 0.000 2.103 142 K HA -0.135 4.185 4.320 0.000 0.000 0.204 142 K C 2.147 178.664 176.600 -0.139 0.000 1.052 142 K CA 1.248 57.466 56.287 -0.115 0.000 0.945 142 K CB -0.122 32.325 32.500 -0.088 0.000 0.722 142 K HN 0.503 nan 8.250 nan 0.000 0.443 143 Q N 0.054 119.746 119.800 -0.178 0.000 2.424 143 Q HA -0.006 4.335 4.340 0.000 0.000 0.204 143 Q C 0.596 176.468 176.000 -0.212 0.000 0.933 143 Q CA 0.732 56.429 55.803 -0.176 0.000 0.929 143 Q CB 0.646 29.282 28.738 -0.169 0.000 1.037 143 Q HN 0.350 nan 8.270 nan 0.000 0.511 144 T N -3.760 110.653 114.554 -0.234 0.000 2.676 144 T HA 0.249 4.599 4.350 0.000 0.000 0.269 144 T C 0.393 174.926 174.700 -0.277 0.000 0.952 144 T CA -0.780 61.166 62.100 -0.257 0.000 1.040 144 T CB 0.937 69.698 68.868 -0.179 0.000 1.352 144 T HN -0.012 nan 8.240 nan 0.000 0.554 145 H N -0.881 118.164 119.070 -0.042 0.000 2.586 145 H HA 0.379 4.935 4.556 0.000 0.000 0.273 145 H C 0.319 175.643 175.328 -0.007 0.000 0.997 145 H CA -0.133 55.905 56.048 -0.018 0.000 1.177 145 H CB 0.047 29.809 29.762 -0.000 0.000 1.471 145 H HN 0.270 nan 8.280 nan 0.000 0.538 146 V N 4.441 124.388 119.914 0.055 0.000 2.557 146 V HA -0.018 4.103 4.120 0.000 0.000 0.301 146 V C -1.736 174.387 176.094 0.048 0.000 1.026 146 V CA -0.882 61.439 62.300 0.036 0.000 1.137 146 V CB 0.335 32.119 31.823 -0.065 0.000 0.917 146 V HN 0.123 nan 8.190 nan 0.000 0.484 147 P HA 0.015 nan 4.420 nan 0.000 0.268 147 P C -0.006 177.400 177.300 0.177 0.000 1.208 147 P CA -0.153 63.025 63.100 0.130 0.000 0.777 147 P CB 0.290 32.079 31.700 0.148 0.000 0.875 148 N N 2.122 120.940 118.700 0.195 0.000 3.103 148 N HA 0.223 4.963 4.740 0.000 0.000 0.305 148 N C -1.010 174.712 175.510 0.352 0.000 1.232 148 N CA 0.301 53.535 53.050 0.307 0.000 1.190 148 N CB -1.131 37.498 38.487 0.236 0.000 1.461 148 N HN 0.299 nan 8.380 nan 0.000 0.538 149 L N 1.792 123.274 121.223 0.431 0.000 2.556 149 L HA 0.630 4.970 4.340 0.000 0.000 0.257 149 L C -1.768 175.326 176.870 0.374 0.000 0.955 149 L CA -0.937 54.063 54.840 0.267 0.000 0.850 149 L CB 1.145 43.296 42.059 0.154 0.000 1.398 149 L HN 0.187 nan 8.230 nan 0.000 0.412 150 F N 1.051 120.989 119.950 -0.020 0.000 2.654 150 F HA 0.882 5.409 4.527 0.000 0.000 0.308 150 F C -1.296 174.448 175.800 -0.092 0.000 1.108 150 F CA -0.526 57.430 58.000 -0.074 0.000 0.957 150 F CB 1.613 40.481 39.000 -0.221 0.000 1.309 150 F HN 0.401 nan 8.300 nan 0.000 0.446 151 S N 2.047 117.718 115.700 -0.048 0.000 2.569 151 S HA 0.883 5.353 4.470 0.000 0.000 0.280 151 S C -1.588 172.944 174.600 -0.113 0.000 1.111 151 S CA -0.861 57.179 58.200 -0.267 0.000 0.887 151 S CB 2.065 64.990 63.200 -0.459 0.000 1.095 151 S HN 0.876 nan 8.310 nan 0.000 0.476 152 L N 1.607 122.693 121.223 -0.228 0.000 2.406 152 L HA 0.532 4.872 4.340 0.000 0.000 0.272 152 L C -0.537 176.301 176.870 -0.054 0.000 0.980 152 L CA -0.304 54.498 54.840 -0.063 0.000 0.831 152 L CB 2.102 44.166 42.059 0.010 0.000 1.253 152 L HN 0.739 nan 8.230 nan 0.000 0.406 153 Q N 4.838 124.699 119.800 0.100 0.000 2.394 153 Q HA 0.517 4.857 4.340 0.000 0.000 0.259 153 Q C -1.557 174.419 176.000 -0.040 0.000 1.021 153 Q CA -0.581 55.305 55.803 0.140 0.000 0.805 153 Q CB 1.206 30.098 28.738 0.256 0.000 1.226 153 Q HN 0.594 nan 8.270 nan 0.000 0.476 154 L N 3.418 124.553 121.223 -0.146 0.000 2.282 154 L HA 0.548 4.888 4.340 0.000 0.000 0.288 154 L C -0.611 176.202 176.870 -0.095 0.000 1.033 154 L CA -0.849 53.773 54.840 -0.365 0.000 0.807 154 L CB 1.343 42.970 42.059 -0.721 0.000 1.209 154 L HN 0.617 nan 8.230 nan 0.000 0.423 155 c N 2.114 120.742 118.600 0.047 0.000 2.411 155 c HA 0.804 5.374 4.570 0.000 0.000 0.330 155 c C 1.048 175.261 174.090 0.205 0.000 1.224 155 c CA -0.651 55.747 56.329 0.116 0.000 1.770 155 c CB 0.927 43.490 42.510 0.088 0.000 2.297 155 c HN 0.982 nan 8.230 nan 0.000 0.507 156 G N 0.818 109.702 108.800 0.139 0.000 2.641 156 G HA2 0.807 4.767 3.960 0.000 0.000 0.239 156 G HA3 0.807 4.767 3.960 0.000 0.000 0.239 156 G C -0.545 174.405 174.900 0.083 0.000 1.402 156 G CA 0.198 45.375 45.100 0.129 0.000 1.046 156 G HN 1.191 nan 8.290 nan 0.000 0.565 171 G N 1.795 110.661 108.800 0.110 0.000 2.682 171 G HA2 1.019 4.979 3.960 0.000 0.000 0.303 171 G HA3 1.019 4.979 3.960 0.000 0.000 0.303 171 G C -0.348 174.675 174.900 0.205 0.000 1.341 171 G CA 0.231 45.406 45.100 0.124 0.000 0.784 171 G HN 1.598 nan 8.290 nan 0.000 0.497 172 G N -1.610 107.256 108.800 0.110 0.000 2.325 172 G HA2 0.583 4.544 3.960 0.000 0.000 0.295 172 G HA3 0.583 4.544 3.960 0.000 0.000 0.295 172 G C -1.407 173.514 174.900 0.036 0.000 1.274 172 G CA 0.294 45.425 45.100 0.052 0.000 0.857 172 G HN 1.315 nan 8.290 nan 0.000 0.499 173 S N -0.332 115.389 115.700 0.035 0.000 2.538 173 S HA 0.686 5.156 4.470 0.000 0.000 0.288 173 S C -0.589 174.053 174.600 0.070 0.000 1.108 173 S CA -0.472 57.766 58.200 0.063 0.000 0.971 173 S CB 1.714 64.968 63.200 0.090 0.000 1.041 173 S HN 0.770 nan 8.310 nan 0.000 0.483 174 M N 4.591 124.233 119.600 0.069 0.000 2.078 174 M HA 0.489 4.969 4.480 0.000 0.000 0.320 174 M C -1.709 174.639 176.300 0.080 0.000 0.969 174 M CA -0.692 54.653 55.300 0.076 0.000 0.929 174 M CB 0.295 32.924 32.600 0.049 0.000 1.504 174 M HN 0.462 nan 8.290 nan 0.000 0.419 175 I N 6.307 126.925 120.570 0.079 0.000 2.325 175 I HA 0.242 4.412 4.170 0.000 0.000 0.291 175 I C -0.429 175.700 176.117 0.021 0.000 1.019 175 I CA -0.444 60.846 61.300 -0.016 0.000 1.302 175 I CB 0.605 38.554 38.000 -0.085 0.000 1.401 175 I HN 0.666 nan 8.210 nan 0.000 0.485 176 I N 5.521 126.098 120.570 0.012 0.000 2.310 176 I HA 0.461 4.631 4.170 0.000 0.000 0.287 176 I C 0.945 177.101 176.117 0.065 0.000 1.073 176 I CA 0.281 61.671 61.300 0.150 0.000 1.216 176 I CB 0.952 39.057 38.000 0.175 0.000 1.415 176 I HN 0.868 nan 8.210 nan 0.000 0.480 177 G N 3.259 112.130 108.800 0.118 0.000 2.154 177 G HA2 0.123 4.083 3.960 0.000 0.000 0.186 177 G HA3 0.123 4.083 3.960 0.000 0.000 0.186 177 G C 0.153 175.069 174.900 0.026 0.000 1.000 177 G CA -0.391 44.773 45.100 0.107 0.000 0.664 177 G HN 1.111 nan 8.290 nan 0.000 0.513 178 G N -1.112 107.604 108.800 -0.140 0.000 2.430 178 G HA2 0.607 4.567 3.960 0.000 0.000 0.300 178 G HA3 0.607 4.567 3.960 0.000 0.000 0.300 178 G C -1.515 173.363 174.900 -0.036 0.000 1.330 178 G CA -0.556 44.495 45.100 -0.082 0.000 0.813 178 G HN 0.741 nan 8.290 nan 0.000 0.487 179 I N 0.996 121.702 120.570 0.226 0.000 2.406 179 I HA 0.321 4.491 4.170 0.000 0.000 0.290 179 I C -1.187 175.228 176.117 0.497 0.000 0.999 179 I CA -0.655 60.870 61.300 0.375 0.000 1.124 179 I CB 2.148 40.394 38.000 0.411 0.000 1.289 179 I HN 0.283 nan 8.210 nan 0.000 0.441 180 D N 5.347 126.017 120.400 0.449 0.000 2.373 180 D HA 0.189 4.829 4.640 0.000 0.000 0.227 180 D C 0.908 177.324 176.300 0.194 0.000 1.091 180 D CA -0.138 54.057 54.000 0.325 0.000 0.840 180 D CB 0.818 41.752 40.800 0.224 0.000 1.060 180 D HN 0.559 nan 8.370 nan 0.000 0.502 181 H N 1.362 120.454 119.070 0.036 0.000 2.521 181 H HA -0.099 4.457 4.556 0.000 0.000 0.286 181 H C 2.004 177.149 175.328 -0.305 0.000 1.034 181 H CA 0.879 56.808 56.048 -0.198 0.000 1.278 181 H CB 0.666 30.309 29.762 -0.199 0.000 1.386 181 H HN 0.394 nan 8.280 nan 0.000 0.567 182 S N 0.965 116.632 115.700 -0.054 0.000 2.419 182 S HA -0.117 4.354 4.470 0.000 0.000 0.235 182 S C 1.906 176.415 174.600 -0.151 0.000 1.019 182 S CA 0.767 58.913 58.200 -0.091 0.000 0.982 182 S CB -0.537 62.642 63.200 -0.035 0.000 0.789 182 S HN 0.347 nan 8.310 nan 0.000 0.490 183 L N 0.243 121.324 121.223 -0.236 0.000 2.554 183 L HA 0.292 4.632 4.340 0.000 0.000 0.226 183 L C 0.463 177.181 176.870 -0.253 0.000 1.137 183 L CA -0.122 54.533 54.840 -0.309 0.000 0.863 183 L CB -0.427 41.305 42.059 -0.545 0.000 0.985 183 L HN 0.621 nan 8.230 nan 0.000 0.451 184 Y N -2.072 118.010 120.300 -0.364 0.000 2.571 184 Y HA 0.620 5.170 4.550 0.000 0.000 0.341 184 Y C -0.402 175.414 175.900 -0.140 0.000 1.076 184 Y CA -1.528 56.443 58.100 -0.214 0.000 1.029 184 Y CB 0.891 39.236 38.460 -0.192 0.000 1.308 184 Y HN -0.073 nan 8.280 nan 0.000 0.461 185 T N 0.085 114.626 114.554 -0.022 0.000 2.940 185 T HA 0.816 5.166 4.350 0.000 0.000 0.288 185 T C 0.547 175.296 174.700 0.082 0.000 1.033 185 T CA -0.150 61.902 62.100 -0.080 0.000 1.033 185 T CB 1.078 69.928 68.868 -0.030 0.000 1.079 185 T HN 2.238 nan 8.240 nan 0.000 0.496 186 G N 1.369 110.186 108.800 0.029 0.000 2.553 186 G HA2 -0.092 3.869 3.960 0.000 0.000 0.242 186 G HA3 -0.092 3.869 3.960 0.000 0.000 0.242 186 G C -0.194 174.810 174.900 0.173 0.000 1.277 186 G CA -0.201 44.959 45.100 0.099 0.000 0.910 186 G HN 1.170 nan 8.290 nan 0.000 0.576 187 S N -0.406 115.393 115.700 0.164 0.000 2.509 187 S HA 0.653 5.124 4.470 0.000 0.000 0.297 187 S C 0.369 174.957 174.600 -0.020 0.000 1.118 187 S CA -0.536 57.710 58.200 0.076 0.000 1.074 187 S CB 1.380 64.566 63.200 -0.024 0.000 1.038 187 S HN 0.631 nan 8.310 nan 0.000 0.498 188 L N 2.809 123.908 121.223 -0.207 0.000 2.319 188 L HA 0.303 4.643 4.340 0.000 0.000 0.280 188 L C -1.046 175.492 176.870 -0.555 0.000 1.099 188 L CA -0.096 54.482 54.840 -0.437 0.000 0.828 188 L CB 0.410 42.155 42.059 -0.524 0.000 1.150 188 L HN 0.645 nan 8.230 nan 0.000 0.442 189 W N 3.142 124.046 121.300 -0.660 0.000 2.529 189 W HA 0.409 5.069 4.660 0.000 0.000 0.321 189 W C -0.709 175.295 176.519 -0.859 0.000 1.047 189 W CA -0.249 56.566 57.345 -0.885 0.000 1.216 189 W CB 1.106 29.607 29.460 -1.597 0.000 1.357 189 W HN 0.223 nan 8.180 nan 0.000 0.489 190 Y N 1.941 122.181 120.300 -0.100 0.000 2.331 190 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 190 Y C 0.647 176.842 175.900 0.492 0.000 0.992 190 Y CA -0.605 57.583 58.100 0.146 0.000 1.121 190 Y CB 1.928 40.404 38.460 0.028 0.000 1.184 190 Y HN 0.152 nan 8.280 nan 0.000 0.469 191 T N 5.436 120.358 114.554 0.612 0.000 2.895 191 T HA 0.512 4.862 4.350 0.000 0.000 0.283 191 T C -2.828 172.041 174.700 0.282 0.000 1.014 191 T CA -2.677 59.671 62.100 0.414 0.000 1.037 191 T CB 0.969 69.991 68.868 0.256 0.000 1.006 191 T HN 0.251 nan 8.240 nan 0.000 0.468 192 P HA 0.346 nan 4.420 nan 0.000 0.279 192 P C -0.483 176.918 177.300 0.167 0.000 1.239 192 P CA -0.355 62.846 63.100 0.168 0.000 0.789 192 P CB 0.277 32.056 31.700 0.131 0.000 0.933 193 I N 3.513 124.189 120.570 0.178 0.000 2.505 193 I HA 0.099 4.269 4.170 0.000 0.000 0.287 193 I C 2.021 178.229 176.117 0.152 0.000 1.104 193 I CA 0.073 61.492 61.300 0.199 0.000 1.387 193 I CB 0.469 38.617 38.000 0.247 0.000 1.404 193 I HN 0.437 nan 8.210 nan 0.000 0.528 194 R N 5.702 126.302 120.500 0.167 0.000 2.062 194 R HA 0.089 4.429 4.340 0.000 0.000 0.229 194 R C 0.757 177.136 176.300 0.131 0.000 1.128 194 R CA 1.104 57.291 56.100 0.145 0.000 0.960 194 R CB 0.342 30.743 30.300 0.168 0.000 0.855 194 R HN 0.578 nan 8.270 nan 0.000 0.432 195 R N 0.099 120.719 120.500 0.200 0.000 2.626 195 R HA 0.138 4.478 4.340 0.000 0.000 0.274 195 R C -1.498 174.925 176.300 0.207 0.000 1.031 195 R CA -0.470 55.728 56.100 0.164 0.000 0.898 195 R CB 1.852 32.238 30.300 0.142 0.000 1.222 195 R HN 0.050 nan 8.270 nan 0.000 0.455 196 E N 4.485 124.636 120.200 -0.082 0.000 1.932 196 E HA 0.084 4.435 4.350 0.000 0.000 0.259 196 E C -0.163 176.351 176.600 -0.143 0.000 1.099 196 E CA -0.016 56.035 56.400 -0.583 0.000 0.970 196 E CB 0.326 29.393 29.700 -1.055 0.000 1.143 196 E HN 0.478 nan 8.360 nan 0.000 0.441 197 W N 1.503 122.704 121.300 -0.165 0.000 5.056 197 W HA 0.168 4.828 4.660 0.000 0.000 0.174 197 W C -0.368 176.100 176.519 -0.084 0.000 2.712 197 W CA -0.203 57.102 57.345 -0.066 0.000 2.038 197 W CB -0.345 29.069 29.460 -0.077 0.000 1.247 197 W HN 0.028 nan 8.180 nan 0.000 0.926 198 Y N 0.825 120.745 120.300 -0.634 0.000 2.340 198 Y HA 0.333 4.883 4.550 0.000 0.000 0.327 198 Y C -0.147 175.597 175.900 -0.260 0.000 1.321 198 Y CA -0.544 57.254 58.100 -0.504 0.000 1.433 198 Y CB 0.169 38.178 38.460 -0.752 0.000 1.373 198 Y HN -0.196 nan 8.280 nan 0.000 0.538 199 Y N 0.904 121.347 120.300 0.238 0.000 2.568 199 Y HA 0.101 4.652 4.550 0.001 0.000 0.338 199 Y C 0.410 176.415 175.900 0.174 0.000 1.245 199 Y CA -0.270 57.999 58.100 0.282 0.000 1.667 199 Y CB -0.301 38.380 38.460 0.368 0.000 1.568 199 Y HN 0.415 nan 8.280 nan 0.000 0.471 200 E N 3.142 123.487 120.200 0.241 0.000 2.229 200 E HA 0.428 4.779 4.350 0.000 0.000 0.283 200 E C -0.668 176.050 176.600 0.198 0.000 1.030 200 E CA -0.582 55.930 56.400 0.187 0.000 0.836 200 E CB 0.842 30.699 29.700 0.261 0.000 1.068 200 E HN 0.457 nan 8.360 nan 0.000 0.401 201 V N 1.727 121.730 119.914 0.149 0.000 3.166 201 V HA 0.650 4.770 4.120 0.000 0.000 0.317 201 V C -0.308 175.837 176.094 0.085 0.000 1.136 201 V CA -0.947 61.422 62.300 0.116 0.000 1.035 201 V CB 1.606 33.483 31.823 0.091 0.000 1.110 201 V HN 0.616 nan 8.190 nan 0.000 0.450 202 I N 1.459 122.058 120.570 0.048 0.000 2.439 202 I HA 0.480 4.650 4.170 0.000 0.000 0.285 202 I C -0.779 175.328 176.117 -0.016 0.000 1.021 202 I CA -0.380 60.944 61.300 0.041 0.000 1.091 202 I CB 1.786 39.822 38.000 0.059 0.000 1.242 202 I HN 0.526 nan 8.210 nan 0.000 0.439 203 I N 6.810 127.380 120.570 0.002 0.000 2.365 203 I HA 0.131 4.302 4.170 0.000 0.000 0.291 203 I C 1.132 177.271 176.117 0.037 0.000 1.004 203 I CA -0.210 61.063 61.300 -0.044 0.000 1.311 203 I CB 1.507 39.462 38.000 -0.075 0.000 1.401 203 I HN 0.479 nan 8.210 nan 0.000 0.491 204 V N 2.464 122.371 119.914 -0.011 0.000 3.523 204 V HA 0.423 4.543 4.120 0.000 0.000 0.255 204 V C 0.774 176.882 176.094 0.023 0.000 1.226 204 V CA 0.171 62.492 62.300 0.035 0.000 1.092 204 V CB -0.111 31.708 31.823 -0.006 0.000 0.817 204 V HN 0.753 nan 8.190 nan 0.000 0.458 205 R N -0.456 119.976 120.500 -0.113 0.000 2.594 205 R HA 0.723 5.063 4.340 0.000 0.000 0.265 205 R C -2.065 174.031 176.300 -0.340 0.000 1.070 205 R CA -0.399 55.551 56.100 -0.250 0.000 0.909 205 R CB 2.986 32.950 30.300 -0.559 0.000 1.243 205 R HN 0.146 nan 8.270 nan 0.000 0.455 206 V N 2.132 121.782 119.914 -0.439 0.000 2.604 206 V HA 0.455 4.575 4.120 0.000 0.000 0.305 206 V C -0.499 175.495 176.094 -0.168 0.000 1.043 206 V CA -0.758 61.323 62.300 -0.364 0.000 0.888 206 V CB 2.021 33.473 31.823 -0.618 0.000 0.995 206 V HN 0.720 nan 8.190 nan 0.000 0.429 207 E N 4.117 124.270 120.200 -0.078 0.000 2.248 207 E HA 0.574 4.924 4.350 0.000 0.000 0.267 207 E C -1.459 175.129 176.600 -0.021 0.000 0.877 207 E CA -0.805 55.575 56.400 -0.034 0.000 0.759 207 E CB 2.588 32.303 29.700 0.024 0.000 1.182 207 E HN 0.397 nan 8.360 nan 0.000 0.418 208 I N 3.368 123.931 120.570 -0.013 0.000 2.390 208 I HA 0.181 4.351 4.170 0.000 0.000 0.283 208 I C 0.064 176.200 176.117 0.032 0.000 1.016 208 I CA -0.587 60.717 61.300 0.008 0.000 1.151 208 I CB 0.559 38.552 38.000 -0.011 0.000 1.293 208 I HN 0.609 nan 8.210 nan 0.000 0.458 209 N N 5.049 123.786 118.700 0.060 0.000 2.721 209 N HA -0.212 4.528 4.740 0.000 0.000 0.249 209 N C 1.158 176.694 175.510 0.042 0.000 1.072 209 N CA 1.392 54.481 53.050 0.066 0.000 0.710 209 N CB -0.672 37.860 38.487 0.076 0.000 0.993 209 N HN 1.109 nan 8.380 nan 0.000 0.547 210 G N -1.617 107.202 108.800 0.032 0.000 2.176 210 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 210 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 210 G C -0.204 174.694 174.900 -0.003 0.000 0.979 210 G CA 0.324 45.436 45.100 0.019 0.000 0.641 210 G HN 0.462 nan 8.290 nan 0.000 0.530 211 Q N 1.309 121.106 119.800 -0.005 0.000 2.389 211 Q HA 0.191 4.531 4.340 0.000 0.000 0.244 211 Q C -0.242 175.737 176.000 -0.035 0.000 1.056 211 Q CA -0.339 55.453 55.803 -0.018 0.000 0.908 211 Q CB 0.817 29.548 28.738 -0.012 0.000 1.273 211 Q HN 0.480 nan 8.270 nan 0.000 0.471 212 D N 2.983 123.352 120.400 -0.052 0.000 2.488 212 D HA -0.077 4.563 4.640 0.000 0.000 0.238 212 D C 0.582 176.865 176.300 -0.029 0.000 1.138 212 D CA 0.237 54.197 54.000 -0.066 0.000 0.873 212 D CB 0.913 41.662 40.800 -0.085 0.000 1.183 212 D HN 0.562 nan 8.370 nan 0.000 0.458 213 L N 3.787 125.012 121.223 0.004 0.000 2.645 213 L HA -0.061 4.279 4.340 0.000 0.000 0.235 213 L C 1.555 178.451 176.870 0.043 0.000 1.150 213 L CA 0.164 55.031 54.840 0.045 0.000 0.911 213 L CB -0.367 41.763 42.059 0.118 0.000 1.077 213 L HN 0.652 nan 8.230 nan 0.000 0.438 214 K N -1.812 118.597 120.400 0.014 0.000 2.927 214 K HA -0.278 4.042 4.320 0.000 0.000 0.265 214 K C 0.055 176.633 176.600 -0.036 0.000 1.037 214 K CA 1.168 57.446 56.287 -0.015 0.000 0.783 214 K CB -1.940 30.543 32.500 -0.027 0.000 1.211 214 K HN 0.365 nan 8.250 nan 0.000 0.470 215 M N 1.316 120.897 119.600 -0.032 0.000 2.342 215 M HA 0.157 4.637 4.480 0.000 0.000 0.332 215 M C 0.292 176.432 176.300 -0.266 0.000 1.166 215 M CA -0.596 54.600 55.300 -0.173 0.000 1.086 215 M CB 0.905 33.337 32.600 -0.280 0.000 1.541 215 M HN 0.055 nan 8.290 nan 0.000 0.462 216 D N 1.290 121.522 120.400 -0.280 0.000 2.450 216 D HA 0.000 4.641 4.640 0.000 0.000 0.247 216 D C 1.032 177.084 176.300 -0.414 0.000 1.162 216 D CA -0.149 53.703 54.000 -0.247 0.000 0.879 216 D CB 1.003 41.698 40.800 -0.174 0.000 1.163 216 D HN 0.846 nan 8.370 nan 0.000 0.472 217 c N 3.736 122.187 118.600 -0.249 0.000 2.419 217 c HA 0.003 4.574 4.570 0.000 0.000 0.283 217 c C 2.213 176.247 174.090 -0.094 0.000 1.373 217 c CA -0.024 56.214 56.329 -0.152 0.000 1.781 217 c CB -0.640 41.924 42.510 0.091 0.000 1.886 217 c HN 0.664 nan 8.230 nan 0.000 0.520 218 K N 0.784 121.135 120.400 -0.082 0.000 2.209 218 K HA -0.108 4.212 4.320 0.000 0.000 0.204 218 K C 2.101 178.689 176.600 -0.020 0.000 1.048 218 K CA 1.344 57.639 56.287 0.013 0.000 0.940 218 K CB -0.103 32.430 32.500 0.054 0.000 0.729 218 K HN 0.536 nan 8.250 nan 0.000 0.451 219 E N -0.315 119.772 120.200 -0.188 0.000 2.208 219 E HA -0.166 4.184 4.350 0.000 0.000 0.193 219 E C 1.717 178.262 176.600 -0.091 0.000 0.988 219 E CA 1.048 57.326 56.400 -0.203 0.000 0.828 219 E CB -0.149 29.356 29.700 -0.325 0.000 0.763 219 E HN 0.540 nan 8.360 nan 0.000 0.478 220 Y N 0.884 121.191 120.300 0.013 0.000 2.352 220 Y HA -0.030 4.520 4.550 0.001 0.000 0.292 220 Y C 1.637 177.552 175.900 0.024 0.000 1.136 220 Y CA 0.410 58.516 58.100 0.010 0.000 1.227 220 Y CB 0.155 38.609 38.460 -0.010 0.000 0.991 220 Y HN 0.012 nan 8.280 nan 0.000 0.545 221 N N -0.847 117.956 118.700 0.171 0.000 2.234 221 N HA -0.040 4.701 4.740 0.000 0.000 0.227 221 N C -0.668 174.882 175.510 0.067 0.000 1.151 221 N CA -0.142 52.982 53.050 0.123 0.000 0.865 221 N CB -0.002 38.569 38.487 0.140 0.000 1.066 221 N HN 0.207 nan 8.380 nan 0.000 0.515 222 Y N 2.814 123.039 120.300 -0.124 0.000 2.729 222 Y HA -0.099 4.451 4.550 -0.000 0.000 0.331 222 Y C 1.223 176.919 175.900 -0.340 0.000 1.208 222 Y CA 0.676 58.565 58.100 -0.352 0.000 1.521 222 Y CB 0.047 38.333 38.460 -0.290 0.000 1.233 222 Y HN 0.199 nan 8.280 nan 0.000 0.539 223 D N 1.560 121.326 120.400 -1.057 0.000 4.195 223 D HA -0.265 4.375 4.640 0.000 0.000 0.198 223 D C -0.843 175.438 176.300 -0.032 0.000 1.063 223 D CA 2.439 56.138 54.000 -0.501 0.000 2.321 223 D CB -0.983 39.542 40.800 -0.458 0.000 1.163 223 D HN 0.784 nan 8.370 nan 0.000 0.415 224 K N -1.133 119.236 120.400 -0.051 0.000 2.660 224 K HA 0.631 4.951 4.320 0.000 0.000 0.285 224 K C -1.703 174.884 176.600 -0.021 0.000 0.997 224 K CA -0.744 55.567 56.287 0.040 0.000 0.861 224 K CB 1.421 33.954 32.500 0.055 0.000 1.469 224 K HN 0.084 nan 8.250 nan 0.000 0.395 225 S N 1.637 117.347 115.700 0.016 0.000 2.552 225 S HA 0.632 5.102 4.470 0.000 0.000 0.314 225 S C -0.282 174.315 174.600 -0.005 0.000 1.099 225 S CA -0.834 57.366 58.200 0.001 0.000 1.070 225 S CB 0.381 63.602 63.200 0.035 0.000 0.998 225 S HN 0.548 nan 8.310 nan 0.000 0.474 226 I N -0.309 120.240 120.570 -0.035 0.000 2.785 226 I HA 0.788 4.958 4.170 0.000 0.000 0.302 226 I C -1.091 175.079 176.117 0.088 0.000 1.069 226 I CA -1.258 60.046 61.300 0.007 0.000 1.045 226 I CB 1.782 39.699 38.000 -0.138 0.000 1.236 226 I HN 0.233 nan 8.210 nan 0.000 0.429 227 V N 2.984 123.016 119.914 0.196 0.000 2.383 227 V HA 0.424 4.544 4.120 0.000 0.000 0.275 227 V C -0.829 175.416 176.094 0.252 0.000 1.036 227 V CA 0.075 62.510 62.300 0.224 0.000 0.889 227 V CB 0.978 32.940 31.823 0.233 0.000 0.985 227 V HN 0.765 nan 8.190 nan 0.000 0.459 228 D N 2.677 123.185 120.400 0.179 0.000 2.575 228 D HA 0.254 4.894 4.640 0.000 0.000 0.250 228 D C 0.874 177.246 176.300 0.120 0.000 1.279 228 D CA -0.114 53.976 54.000 0.149 0.000 0.925 228 D CB 2.201 43.069 40.800 0.112 0.000 1.261 228 D HN 0.473 nan 8.370 nan 0.000 0.567 229 S N 1.455 117.209 115.700 0.090 0.000 2.489 229 S HA 0.056 4.526 4.470 0.000 0.000 0.228 229 S C 1.869 176.515 174.600 0.077 0.000 0.995 229 S CA 0.727 58.966 58.200 0.064 0.000 0.934 229 S CB 0.171 63.371 63.200 0.000 0.000 0.771 229 S HN 0.415 nan 8.310 nan 0.000 0.522 230 G N 1.216 110.059 108.800 0.072 0.000 2.408 230 G HA2 0.079 4.039 3.960 0.000 0.000 0.215 230 G HA3 0.079 4.039 3.960 0.000 0.000 0.215 230 G C 0.567 175.529 174.900 0.104 0.000 1.156 230 G CA 0.538 45.677 45.100 0.066 0.000 0.793 230 G HN 0.509 nan 8.290 nan 0.000 0.535 231 T N 1.275 115.896 114.554 0.112 0.000 2.851 231 T HA 0.341 4.691 4.350 0.000 0.000 0.298 231 T C 1.461 176.221 174.700 0.101 0.000 0.977 231 T CA 0.049 62.210 62.100 0.102 0.000 1.126 231 T CB 1.644 70.555 68.868 0.072 0.000 0.916 231 T HN 0.032 nan 8.240 nan 0.000 0.529 232 T N 3.666 118.277 114.554 0.095 0.000 2.698 232 T HA -0.018 4.332 4.350 0.000 0.000 0.260 232 T C 1.139 175.885 174.700 0.077 0.000 1.044 232 T CA 0.797 62.955 62.100 0.096 0.000 1.149 232 T CB -0.081 68.838 68.868 0.085 0.000 0.864 232 T HN 0.437 nan 8.240 nan 0.000 0.419 233 N N 1.260 119.989 118.700 0.047 0.000 2.408 233 N HA 0.361 5.101 4.740 0.000 0.000 0.260 233 N C -0.698 174.823 175.510 0.019 0.000 1.242 233 N CA -0.698 52.363 53.050 0.018 0.000 0.959 233 N CB 0.288 38.765 38.487 -0.017 0.000 1.201 233 N HN 0.119 nan 8.380 nan 0.000 0.511 234 L N 0.966 122.190 121.223 0.003 0.000 2.283 234 L HA 0.314 4.654 4.340 0.000 0.000 0.287 234 L C -0.219 176.647 176.870 -0.007 0.000 1.073 234 L CA 0.036 54.880 54.840 0.007 0.000 0.822 234 L CB -0.062 42.002 42.059 0.009 0.000 1.186 234 L HN 0.341 nan 8.230 nan 0.000 0.436 235 R N 5.672 126.168 120.500 -0.007 0.000 2.474 235 R HA 0.748 5.088 4.340 0.000 0.000 0.295 235 R C -1.200 175.104 176.300 0.006 0.000 0.980 235 R CA -0.735 55.349 56.100 -0.025 0.000 0.934 235 R CB 1.396 31.663 30.300 -0.054 0.000 1.101 235 R HN 0.633 nan 8.270 nan 0.000 0.469 236 L N 3.219 124.462 121.223 0.033 0.000 2.388 236 L HA 0.512 4.853 4.340 0.000 0.000 0.264 236 L C -2.367 174.550 176.870 0.079 0.000 0.998 236 L CA -2.683 52.213 54.840 0.094 0.000 0.817 236 L CB 2.379 44.556 42.059 0.196 0.000 1.338 236 L HN 0.306 nan 8.230 nan 0.000 0.414 237 P HA -0.036 nan 4.420 nan 0.000 0.269 237 P C 0.581 177.951 177.300 0.116 0.000 1.217 237 P CA -0.183 62.977 63.100 0.100 0.000 0.783 237 P CB 0.715 32.499 31.700 0.141 0.000 0.898 238 K N 1.592 122.043 120.400 0.085 0.000 2.034 238 K HA -0.205 4.115 4.320 0.000 0.000 0.214 238 K C 2.116 178.788 176.600 0.120 0.000 1.051 238 K CA 2.200 58.544 56.287 0.095 0.000 0.931 238 K CB -1.015 31.516 32.500 0.051 0.000 0.715 238 K HN 0.316 nan 8.250 nan 0.000 0.446 239 K N -0.362 120.065 120.400 0.044 0.000 2.057 239 K HA -0.008 4.312 4.320 0.000 0.000 0.207 239 K C 2.305 178.934 176.600 0.049 0.000 1.049 239 K CA 1.464 57.758 56.287 0.012 0.000 0.931 239 K CB -0.970 31.487 32.500 -0.071 0.000 0.714 239 K HN 0.384 nan 8.250 nan 0.000 0.440 240 V N 0.235 120.202 119.914 0.088 0.000 2.295 240 V HA -0.176 3.944 4.120 0.000 0.000 0.246 240 V C 1.992 178.171 176.094 0.142 0.000 1.049 240 V CA 2.121 64.506 62.300 0.141 0.000 1.024 240 V CB -0.687 31.267 31.823 0.218 0.000 0.648 240 V HN 0.407 nan 8.190 nan 0.000 0.447 241 F N 1.547 121.515 119.950 0.030 0.000 2.161 241 F HA -0.205 4.322 4.527 0.000 0.000 0.300 241 F C 2.469 178.278 175.800 0.016 0.000 1.089 241 F CA 2.058 60.074 58.000 0.027 0.000 1.282 241 F CB -0.284 38.736 39.000 0.033 0.000 1.010 241 F HN 0.105 nan 8.300 nan 0.000 0.485 242 E N 0.018 120.251 120.200 0.054 0.000 2.047 242 E HA -0.137 4.213 4.350 0.000 0.000 0.191 242 E C 2.503 179.027 176.600 -0.127 0.000 0.987 242 E CA 0.958 57.325 56.400 -0.055 0.000 0.799 242 E CB -1.078 28.635 29.700 0.023 0.000 0.752 242 E HN 0.579 nan 8.360 nan 0.000 0.449 243 A N 0.612 123.389 122.820 -0.072 0.000 1.968 243 A HA 0.161 4.481 4.320 0.000 0.000 0.217 243 A C 2.436 179.955 177.584 -0.108 0.000 1.169 243 A CA 1.656 53.650 52.037 -0.072 0.000 0.638 243 A CB -0.643 18.346 19.000 -0.018 0.000 0.812 243 A HN 0.432 nan 8.150 nan 0.000 0.446 244 A N -0.537 122.208 122.820 -0.125 0.000 1.872 244 A HA 0.057 4.378 4.320 0.000 0.000 0.214 244 A C 2.203 179.639 177.584 -0.247 0.000 1.187 244 A CA 1.611 53.557 52.037 -0.150 0.000 0.614 244 A CB -0.873 18.059 19.000 -0.114 0.000 0.826 244 A HN 0.329 nan 8.150 nan 0.000 0.442 245 V N 0.211 119.885 119.914 -0.401 0.000 2.295 245 V HA -0.248 3.872 4.120 0.000 0.000 0.246 245 V C 2.696 178.477 176.094 -0.520 0.000 1.049 245 V CA 2.317 64.295 62.300 -0.536 0.000 1.024 245 V CB -0.817 30.582 31.823 -0.706 0.000 0.648 245 V HN 0.625 nan 8.190 nan 0.000 0.447 246 K N -0.475 119.707 120.400 -0.364 0.000 2.044 246 K HA -0.245 4.075 4.320 0.000 0.000 0.210 246 K C 2.546 179.007 176.600 -0.231 0.000 1.049 246 K CA 2.159 58.280 56.287 -0.276 0.000 0.927 246 K CB -0.887 31.507 32.500 -0.176 0.000 0.713 246 K HN 0.577 nan 8.250 nan 0.000 0.443 247 S N -0.543 115.046 115.700 -0.184 0.000 2.406 247 S HA 0.064 4.534 4.470 0.000 0.000 0.228 247 S C 1.789 176.327 174.600 -0.104 0.000 1.020 247 S CA 1.363 59.493 58.200 -0.117 0.000 0.965 247 S CB -0.351 62.799 63.200 -0.083 0.000 0.798 247 S HN 0.517 nan 8.310 nan 0.000 0.488 248 I N 0.735 121.207 120.570 -0.163 0.000 2.617 248 I HA -0.077 4.094 4.170 0.000 0.000 0.256 248 I C 2.358 178.403 176.117 -0.120 0.000 1.167 248 I CA 0.852 62.103 61.300 -0.081 0.000 1.469 248 I CB -0.140 37.824 38.000 -0.061 0.000 1.098 248 I HN 0.175 nan 8.210 nan 0.000 0.436 249 K N 1.069 121.246 120.400 -0.372 0.000 2.057 249 K HA -0.060 4.260 4.320 0.000 0.000 0.206 249 K C 2.278 178.853 176.600 -0.043 0.000 1.050 249 K CA 1.450 57.566 56.287 -0.286 0.000 0.935 249 K CB -0.208 32.010 32.500 -0.471 0.000 0.715 249 K HN 0.274 nan 8.250 nan 0.000 0.439 250 A N 1.161 123.939 122.820 -0.069 0.000 1.968 250 A HA -0.005 4.316 4.320 0.000 0.000 0.217 250 A C 2.258 179.846 177.584 0.007 0.000 1.169 250 A CA 1.543 53.565 52.037 -0.026 0.000 0.638 250 A CB -0.471 18.504 19.000 -0.041 0.000 0.812 250 A HN 0.308 nan 8.150 nan 0.000 0.446 251 A N 0.098 122.931 122.820 0.023 0.000 2.066 251 A HA 0.078 4.398 4.320 0.000 0.000 0.218 251 A C 1.942 179.563 177.584 0.062 0.000 1.157 251 A CA 1.589 53.656 52.037 0.051 0.000 0.670 251 A CB -0.496 18.551 19.000 0.079 0.000 0.804 251 A HN 0.939 nan 8.150 nan 0.000 0.453 252 S N -1.262 114.492 115.700 0.090 0.000 2.561 252 S HA 0.227 4.697 4.470 0.000 0.000 0.245 252 S C 0.973 175.612 174.600 0.065 0.000 1.001 252 S CA 0.391 58.625 58.200 0.056 0.000 1.002 252 S CB 0.147 63.424 63.200 0.129 0.000 0.805 252 S HN 0.233 nan 8.310 nan 0.000 0.458 253 S N 2.356 118.077 115.700 0.035 0.000 2.419 253 S HA -0.117 4.354 4.470 0.000 0.000 0.235 253 S C 1.860 176.442 174.600 -0.031 0.000 1.019 253 S CA 1.852 60.060 58.200 0.013 0.000 0.982 253 S CB -0.701 62.499 63.200 0.002 0.000 0.789 253 S HN 0.819 nan 8.310 nan 0.000 0.490 254 T N 1.486 116.011 114.554 -0.047 0.000 2.778 254 T HA -0.100 4.250 4.350 0.000 0.000 0.269 254 T C 0.582 175.216 174.700 -0.110 0.000 1.050 254 T CA 1.105 63.164 62.100 -0.068 0.000 1.137 254 T CB -0.119 68.709 68.868 -0.068 0.000 0.860 254 T HN 0.503 nan 8.240 nan 0.000 0.468 255 E N 0.490 120.587 120.200 -0.171 0.000 2.234 255 E HA 0.558 4.908 4.350 0.000 0.000 0.266 255 E C -0.434 175.846 176.600 -0.535 0.000 0.877 255 E CA -0.653 55.529 56.400 -0.364 0.000 0.758 255 E CB 1.443 30.879 29.700 -0.440 0.000 1.170 255 E HN 0.218 nan 8.360 nan 0.000 0.415 256 K N 2.863 122.991 120.400 -0.453 0.000 2.205 256 K HA 0.517 4.837 4.320 0.000 0.000 0.279 256 K C -0.996 175.297 176.600 -0.512 0.000 1.027 256 K CA -0.157 55.946 56.287 -0.307 0.000 0.932 256 K CB 0.356 32.782 32.500 -0.123 0.000 1.032 256 K HN 0.364 nan 8.250 nan 0.000 0.466 257 F N 2.112 122.092 119.950 0.050 0.000 2.538 257 F HA 0.488 5.015 4.527 0.000 0.000 0.325 257 F C -1.510 174.262 175.800 -0.047 0.000 1.066 257 F CA -2.305 55.623 58.000 -0.121 0.000 0.946 257 F CB 2.035 40.818 39.000 -0.361 0.000 1.199 257 F HN 0.445 nan 8.300 nan 0.000 0.473 258 P HA -0.018 nan 4.420 nan 0.000 0.266 258 P C -0.108 177.273 177.300 0.136 0.000 1.195 258 P CA 0.151 63.300 63.100 0.082 0.000 0.768 258 P CB 0.860 32.581 31.700 0.035 0.000 0.838 259 D N 1.716 122.218 120.400 0.169 0.000 2.350 259 D HA -0.052 4.588 4.640 0.000 0.000 0.216 259 D C 1.927 178.355 176.300 0.214 0.000 0.968 259 D CA 1.338 55.482 54.000 0.241 0.000 0.894 259 D CB -0.339 40.571 40.800 0.183 0.000 0.909 259 D HN 0.599 nan 8.370 nan 0.000 0.520 260 G N -1.202 107.685 108.800 0.146 0.000 2.986 260 G HA2 -0.113 3.847 3.960 0.000 0.000 0.213 260 G HA3 -0.113 3.847 3.960 0.000 0.000 0.213 260 G C 1.166 176.132 174.900 0.110 0.000 1.156 260 G CA -0.209 44.967 45.100 0.127 0.000 0.763 260 G HN 0.280 nan 8.290 nan 0.000 0.547 261 F N 0.525 120.399 119.950 -0.127 0.000 2.146 261 F HA 0.047 4.575 4.527 0.001 0.000 0.298 261 F C 2.022 177.679 175.800 -0.237 0.000 1.096 261 F CA 0.908 58.744 58.000 -0.273 0.000 1.275 261 F CB -0.197 38.474 39.000 -0.549 0.000 1.008 261 F HN 0.224 nan 8.300 nan 0.000 0.480 262 W N 0.451 121.600 121.300 -0.251 0.000 2.465 262 W HA -0.017 4.643 4.660 0.000 0.000 0.268 262 W C 1.504 178.053 176.519 0.049 0.000 1.242 262 W CA 0.264 57.365 57.345 -0.407 0.000 1.248 262 W CB -0.405 28.906 29.460 -0.248 0.000 1.118 262 W HN -0.034 nan 8.180 nan 0.000 0.587 263 L N 0.630 122.016 121.223 0.271 0.000 2.653 263 L HA 0.306 4.647 4.340 0.000 0.000 0.232 263 L C 1.929 178.908 176.870 0.180 0.000 1.169 263 L CA 0.492 55.498 54.840 0.276 0.000 0.951 263 L CB -0.659 41.528 42.059 0.213 0.000 1.181 263 L HN 0.250 nan 8.230 nan 0.000 0.460 264 G N -0.055 108.831 108.800 0.142 0.000 2.228 264 G HA2 -0.376 3.584 3.960 0.000 0.000 0.270 264 G HA3 -0.376 3.584 3.960 0.000 0.000 0.270 264 G C 0.950 175.898 174.900 0.080 0.000 0.976 264 G CA 0.928 46.087 45.100 0.098 0.000 0.636 264 G HN 0.506 nan 8.290 nan 0.000 0.542 265 E N -0.106 120.144 120.200 0.083 0.000 2.208 265 E HA 0.035 4.385 4.350 0.000 0.000 0.193 265 E C 1.493 178.140 176.600 0.077 0.000 0.988 265 E CA 0.695 57.140 56.400 0.075 0.000 0.828 265 E CB 0.078 29.823 29.700 0.074 0.000 0.763 265 E HN 0.670 nan 8.360 nan 0.000 0.478 266 Q N 0.141 119.999 119.800 0.098 0.000 2.297 266 Q HA 0.477 4.817 4.340 0.000 0.000 0.269 266 Q C -1.222 174.878 176.000 0.166 0.000 1.051 266 Q CA -0.872 54.996 55.803 0.110 0.000 0.869 266 Q CB 1.936 30.738 28.738 0.105 0.000 1.346 266 Q HN 0.001 nan 8.270 nan 0.000 0.457 267 L N 0.815 122.101 121.223 0.105 0.000 2.334 267 L HA 0.533 4.874 4.340 0.000 0.000 0.276 267 L C -1.242 175.602 176.870 -0.043 0.000 1.014 267 L CA -0.574 54.318 54.840 0.087 0.000 0.815 267 L CB 2.059 44.135 42.059 0.028 0.000 1.268 267 L HN 0.344 nan 8.230 nan 0.000 0.428 268 V N 2.672 122.501 119.914 -0.142 0.000 2.604 268 V HA 0.553 4.673 4.120 0.000 0.000 0.305 268 V C -0.907 174.917 176.094 -0.449 0.000 1.043 268 V CA -0.498 61.520 62.300 -0.471 0.000 0.888 268 V CB 1.775 32.962 31.823 -1.059 0.000 0.995 268 V HN 0.869 nan 8.190 nan 0.000 0.429 269 c N 4.290 122.552 118.600 -0.563 0.000 2.626 269 c HA 0.709 5.279 4.570 0.000 0.000 0.310 269 c C -0.695 173.068 174.090 -0.545 0.000 1.191 269 c CA -1.051 55.042 56.329 -0.392 0.000 1.517 269 c CB 1.610 44.002 42.510 -0.197 0.000 2.102 269 c HN 0.881 nan 8.230 nan 0.000 0.479 270 W N -0.150 121.158 121.300 0.012 0.000 2.929 270 W HA 0.604 5.264 4.660 0.000 0.000 0.345 270 W C 0.235 176.749 176.519 -0.009 0.000 1.151 270 W CA -0.441 56.906 57.345 0.003 0.000 1.111 270 W CB 0.601 30.062 29.460 0.001 0.000 1.449 270 W HN 0.896 nan 8.180 nan 0.000 0.572 271 Q N 0.502 120.444 119.800 0.236 0.000 2.524 271 Q HA 0.480 4.820 4.340 0.000 0.000 0.246 271 Q C 0.198 176.274 176.000 0.125 0.000 1.063 271 Q CA 0.294 56.175 55.803 0.129 0.000 0.945 271 Q CB -0.032 28.762 28.738 0.093 0.000 1.292 271 Q HN 0.559 nan 8.270 nan 0.000 0.518 272 A N 0.286 123.155 122.820 0.081 0.000 2.545 272 A HA 0.504 4.824 4.320 0.000 0.000 0.253 272 A C 1.759 179.386 177.584 0.071 0.000 1.074 272 A CA 1.076 53.158 52.037 0.074 0.000 0.760 272 A CB -0.967 18.064 19.000 0.052 0.000 1.005 272 A HN 2.584 nan 8.150 nan 0.000 0.506 273 G N 1.954 110.803 108.800 0.083 0.000 2.336 273 G HA2 -0.317 3.644 3.960 0.000 0.000 0.233 273 G HA3 -0.317 3.644 3.960 0.000 0.000 0.233 273 G C 1.119 176.028 174.900 0.015 0.000 1.053 273 G CA 1.089 46.231 45.100 0.070 0.000 0.625 273 G HN 1.988 nan 8.290 nan 0.000 0.511 274 T N 0.673 115.222 114.554 -0.007 0.000 3.361 274 T HA 0.348 4.698 4.350 0.000 0.000 0.251 274 T C 0.907 175.433 174.700 -0.290 0.000 1.131 274 T CA 1.171 63.226 62.100 -0.075 0.000 1.001 274 T CB -0.404 68.461 68.868 -0.006 0.000 1.003 274 T HN 0.611 nan 8.240 nan 0.000 0.558 275 T N 5.651 119.946 114.554 -0.433 0.000 2.758 275 T HA 0.171 4.521 4.350 0.000 0.000 0.281 275 T C -2.188 171.838 174.700 -1.123 0.000 0.963 275 T CA -0.902 60.586 62.100 -1.021 0.000 1.201 275 T CB 0.503 68.623 68.868 -1.246 0.000 0.906 275 T HN 0.270 nan 8.240 nan 0.000 0.528 276 P HA 0.094 nan 4.420 nan 0.000 0.241 276 P C 0.175 177.310 177.300 -0.274 0.000 1.760 276 P CA -0.338 62.437 63.100 -0.542 0.000 1.081 276 P CB -0.241 31.185 31.700 -0.457 0.000 1.975 277 W N 2.202 123.459 121.300 -0.073 0.000 2.338 277 W HA -0.233 4.427 4.660 0.000 0.000 0.304 277 W C 2.291 178.883 176.519 0.121 0.000 1.212 277 W CA 1.009 58.374 57.345 0.034 0.000 1.264 277 W CB -1.002 28.451 29.460 -0.013 0.000 1.142 277 W HN 0.267 nan 8.180 nan 0.000 0.512 278 N N 1.323 120.189 118.700 0.277 0.000 2.223 278 N HA -0.193 4.547 4.740 0.000 0.000 0.185 278 N C 1.822 177.401 175.510 0.115 0.000 1.016 278 N CA 2.241 55.396 53.050 0.174 0.000 0.863 278 N CB -1.428 37.106 38.487 0.079 0.000 0.983 278 N HN 0.298 nan 8.380 nan 0.000 0.429 279 I N -0.021 120.568 120.570 0.033 0.000 2.394 279 I HA 0.059 4.229 4.170 0.000 0.000 0.251 279 I C 1.088 177.164 176.117 -0.068 0.000 1.136 279 I CA 0.892 62.142 61.300 -0.082 0.000 1.425 279 I CB -1.341 36.521 38.000 -0.229 0.000 1.079 279 I HN -0.045 nan 8.210 nan 0.000 0.425 280 F N 2.382 122.458 119.950 0.209 0.000 2.412 280 F HA 0.504 5.031 4.527 0.000 0.000 0.348 280 F C -1.484 174.487 175.800 0.285 0.000 1.102 280 F CA -2.751 55.432 58.000 0.305 0.000 1.196 280 F CB 0.453 39.657 39.000 0.341 0.000 1.144 280 F HN 0.063 nan 8.300 nan 0.000 0.541 281 P HA 0.242 nan 4.420 nan 0.000 0.277 281 P C -0.926 176.612 177.300 0.396 0.000 1.271 281 P CA -0.333 62.971 63.100 0.340 0.000 0.795 281 P CB 1.318 33.166 31.700 0.246 0.000 1.101 282 V N -1.870 118.203 119.914 0.264 0.000 2.617 282 V HA 0.563 4.683 4.120 0.000 0.000 0.298 282 V C 0.046 176.248 176.094 0.180 0.000 1.048 282 V CA -0.802 61.647 62.300 0.247 0.000 0.964 282 V CB 0.783 32.702 31.823 0.160 0.000 1.004 282 V HN 0.269 nan 8.190 nan 0.000 0.466 283 I N 2.975 123.648 120.570 0.171 0.000 2.378 283 I HA 0.506 4.676 4.170 0.000 0.000 0.291 283 I C 0.133 176.273 176.117 0.037 0.000 0.992 283 I CA -0.047 61.291 61.300 0.065 0.000 1.154 283 I CB 1.855 39.858 38.000 0.005 0.000 1.315 283 I HN 0.683 nan 8.210 nan 0.000 0.448 284 S N 6.867 122.563 115.700 -0.008 0.000 2.482 284 S HA 0.664 5.135 4.470 0.000 0.000 0.303 284 S C -0.492 174.050 174.600 -0.097 0.000 1.091 284 S CA -0.618 57.547 58.200 -0.058 0.000 1.057 284 S CB 1.421 64.587 63.200 -0.057 0.000 1.031 284 S HN 0.356 nan 8.310 nan 0.000 0.485 285 L N 3.557 124.667 121.223 -0.188 0.000 2.319 285 L HA 0.460 4.801 4.340 0.000 0.000 0.281 285 L C -1.380 175.298 176.870 -0.320 0.000 1.005 285 L CA -0.778 53.927 54.840 -0.225 0.000 0.828 285 L CB 0.797 42.700 42.059 -0.259 0.000 1.227 285 L HN 0.623 nan 8.230 nan 0.000 0.415 286 Y N 4.184 124.259 120.300 -0.376 0.000 2.436 286 Y HA 0.373 4.923 4.550 0.000 0.000 0.343 286 Y C 0.149 175.785 175.900 -0.439 0.000 1.008 286 Y CA -0.135 57.722 58.100 -0.406 0.000 1.241 286 Y CB 0.669 38.918 38.460 -0.352 0.000 1.153 286 Y HN 0.379 nan 8.280 nan 0.000 0.521 287 L N 4.636 125.514 121.223 -0.574 0.000 2.325 287 L HA 0.435 4.775 4.340 0.000 0.000 0.278 287 L C 0.269 176.780 176.870 -0.599 0.000 1.023 287 L CA -0.891 53.584 54.840 -0.609 0.000 0.811 287 L CB 1.424 42.990 42.059 -0.822 0.000 1.249 287 L HN 0.601 nan 8.230 nan 0.000 0.431 288 M N 1.863 121.298 119.600 -0.276 0.000 2.251 288 M HA 0.143 4.623 4.480 0.000 0.000 0.343 288 M C 0.545 176.810 176.300 -0.059 0.000 1.245 288 M CA 0.412 55.641 55.300 -0.117 0.000 1.061 288 M CB 0.647 33.237 32.600 -0.016 0.000 1.723 288 M HN 0.744 nan 8.290 nan 0.000 0.449 289 G N 3.409 112.263 108.800 0.090 0.000 2.525 289 G HA2 0.211 4.172 3.960 0.000 0.000 0.287 289 G HA3 0.211 4.172 3.960 0.000 0.000 0.287 289 G C 0.078 175.133 174.900 0.259 0.000 1.350 289 G CA -0.323 44.965 45.100 0.314 0.000 1.039 289 G HN 0.906 nan 8.290 nan 0.000 0.513 290 E N -1.706 118.664 120.200 0.283 0.000 2.216 290 E HA 0.065 4.416 4.350 0.000 0.000 0.192 290 E C 0.597 177.277 176.600 0.134 0.000 0.973 290 E CA -0.021 56.488 56.400 0.181 0.000 0.851 290 E CB 0.415 30.204 29.700 0.148 0.000 0.804 290 E HN 0.115 nan 8.360 nan 0.000 0.477 291 V N 2.481 122.487 119.914 0.152 0.000 2.649 291 V HA 0.032 4.152 4.120 0.000 0.000 0.292 291 V C 0.419 176.578 176.094 0.109 0.000 1.055 291 V CA -0.290 62.079 62.300 0.116 0.000 1.023 291 V CB 1.391 33.286 31.823 0.122 0.000 0.992 291 V HN 0.141 nan 8.190 nan 0.000 0.480 292 T N 4.964 119.566 114.554 0.081 0.000 2.934 292 T HA 0.039 4.389 4.350 0.000 0.000 0.306 292 T C 0.916 175.660 174.700 0.074 0.000 1.042 292 T CA 0.126 62.268 62.100 0.069 0.000 1.145 292 T CB -0.195 68.704 68.868 0.052 0.000 0.982 292 T HN 0.833 nan 8.240 nan 0.000 0.544 293 N N 0.817 119.558 118.700 0.070 0.000 2.741 293 N HA -0.168 4.572 4.740 0.000 0.000 0.250 293 N C -0.172 175.393 175.510 0.091 0.000 1.115 293 N CA 0.920 54.012 53.050 0.069 0.000 0.724 293 N CB -0.675 37.846 38.487 0.057 0.000 1.090 293 N HN 0.823 nan 8.380 nan 0.000 0.558 294 Q N 0.281 120.149 119.800 0.114 0.000 2.394 294 Q HA 0.618 4.958 4.340 0.000 0.000 0.273 294 Q C -0.780 175.319 176.000 0.165 0.000 1.089 294 Q CA -0.463 55.432 55.803 0.154 0.000 0.812 294 Q CB 1.828 30.678 28.738 0.187 0.000 1.353 294 Q HN 0.301 nan 8.270 nan 0.000 0.438 295 S N 1.533 117.346 115.700 0.188 0.000 2.638 295 S HA 0.829 5.299 4.470 0.000 0.000 0.274 295 S C -1.142 173.557 174.600 0.164 0.000 1.157 295 S CA -0.773 57.500 58.200 0.122 0.000 0.826 295 S CB 1.145 64.398 63.200 0.088 0.000 1.139 295 S HN 0.577 nan 8.310 nan 0.000 0.474 296 F N -0.949 118.969 119.950 -0.053 0.000 2.613 296 F HA 0.891 5.418 4.527 0.000 0.000 0.314 296 F C -0.613 174.926 175.800 -0.435 0.000 1.075 296 F CA -1.271 56.556 58.000 -0.287 0.000 0.945 296 F CB 1.381 39.938 39.000 -0.737 0.000 1.310 296 F HN 0.923 nan 8.300 nan 0.000 0.467 297 R N 2.681 122.942 120.500 -0.398 0.000 2.532 297 R HA 0.846 5.187 4.340 0.000 0.000 0.295 297 R C -1.200 174.861 176.300 -0.397 0.000 0.968 297 R CA -0.821 54.811 56.100 -0.780 0.000 0.916 297 R CB 1.930 31.363 30.300 -1.446 0.000 1.124 297 R HN 0.942 nan 8.270 nan 0.000 0.463 298 I N -0.792 119.516 120.570 -0.437 0.000 2.441 298 I HA 0.546 4.716 4.170 0.000 0.000 0.295 298 I C -1.042 175.003 176.117 -0.120 0.000 0.994 298 I CA -0.751 60.325 61.300 -0.373 0.000 1.144 298 I CB 2.580 40.081 38.000 -0.831 0.000 1.314 298 I HN 0.552 nan 8.210 nan 0.000 0.445 299 T N 7.154 121.791 114.554 0.139 0.000 2.812 299 T HA 0.655 5.005 4.350 0.000 0.000 0.282 299 T C -0.185 174.640 174.700 0.208 0.000 0.990 299 T CA -0.432 61.746 62.100 0.130 0.000 0.960 299 T CB 1.440 70.341 68.868 0.055 0.000 0.948 299 T HN 0.639 nan 8.240 nan 0.000 0.438 300 I N 0.708 121.370 120.570 0.152 0.000 2.648 300 I HA 0.717 4.887 4.170 0.000 0.000 0.304 300 I C -0.748 175.435 176.117 0.111 0.000 1.009 300 I CA -1.378 59.968 61.300 0.077 0.000 1.114 300 I CB 1.141 39.215 38.000 0.123 0.000 1.293 300 I HN 0.400 nan 8.210 nan 0.000 0.449 301 L N 3.917 125.154 121.223 0.023 0.000 2.387 301 L HA 0.496 4.836 4.340 0.000 0.000 0.266 301 L C -1.382 175.377 176.870 -0.185 0.000 1.059 301 L CA -1.678 53.160 54.840 -0.003 0.000 0.801 301 L CB 0.856 42.875 42.059 -0.067 0.000 1.223 301 L HN 0.424 nan 8.230 nan 0.000 0.456 302 P HA -0.222 nan 4.420 nan 0.000 0.217 302 P C 1.023 177.951 177.300 -0.621 0.000 1.148 302 P CA 1.313 63.867 63.100 -0.910 0.000 0.834 302 P CB 0.218 31.787 31.700 -0.217 0.000 0.783 303 Q N -0.732 118.770 119.800 -0.496 0.000 2.297 303 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 303 Q C 2.292 178.127 176.000 -0.275 0.000 0.981 303 Q CA 1.558 57.026 55.803 -0.559 0.000 0.876 303 Q CB -0.513 27.804 28.738 -0.702 0.000 0.921 303 Q HN 0.313 nan 8.270 nan 0.000 0.446 304 Q N -1.507 118.158 119.800 -0.226 0.000 2.134 304 Q HA -0.053 4.287 4.340 0.000 0.000 0.195 304 Q C 1.143 177.139 176.000 -0.007 0.000 0.958 304 Q CA 1.057 56.814 55.803 -0.078 0.000 0.840 304 Q CB 0.017 28.739 28.738 -0.027 0.000 0.918 304 Q HN 0.701 nan 8.270 nan 0.000 0.467 305 Y N -1.453 118.846 120.300 -0.002 0.000 2.461 305 Y HA 0.443 4.994 4.550 0.000 0.000 0.277 305 Y C -0.420 175.479 175.900 -0.003 0.000 1.182 305 Y CA -0.387 57.695 58.100 -0.031 0.000 1.276 305 Y CB -0.158 38.270 38.460 -0.054 0.000 1.087 305 Y HN -0.178 nan 8.280 nan 0.000 0.519 306 L N 2.641 123.827 121.223 -0.061 0.000 2.318 306 L HA 0.485 4.825 4.340 0.000 0.000 0.277 306 L C -0.195 176.795 176.870 0.200 0.000 1.008 306 L CA -0.714 54.164 54.840 0.063 0.000 0.846 306 L CB 1.576 43.545 42.059 -0.150 0.000 1.220 306 L HN 0.064 nan 8.230 nan 0.000 0.423 307 R N 4.393 125.064 120.500 0.284 0.000 2.265 307 R HA 0.418 4.758 4.340 0.000 0.000 0.319 307 R C -2.467 174.056 176.300 0.372 0.000 1.006 307 R CA -1.619 54.650 56.100 0.282 0.000 0.880 307 R CB 1.347 31.750 30.300 0.171 0.000 1.077 307 R HN 0.202 nan 8.270 nan 0.000 0.454 308 P HA 0.041 nan 4.420 nan 0.000 0.271 308 P C -0.857 176.459 177.300 0.027 0.000 1.220 308 P CA -0.144 63.021 63.100 0.108 0.000 0.768 308 P CB 1.069 32.852 31.700 0.138 0.000 0.848 319 c N -0.047 118.343 118.600 -0.349 0.000 2.561 319 c HA 0.934 5.505 4.570 0.000 0.000 0.319 319 c C -1.154 172.632 174.090 -0.507 0.000 1.198 319 c CA -0.552 55.601 56.329 -0.292 0.000 1.665 319 c CB 0.287 42.706 42.510 -0.151 0.000 2.258 319 c HN 0.373 nan 8.230 nan 0.000 0.493 320 Y N 0.378 120.736 120.300 0.096 0.000 2.553 320 Y HA 0.586 5.136 4.550 0.000 0.000 0.347 320 Y C -0.068 175.945 175.900 0.188 0.000 1.019 320 Y CA -0.822 57.370 58.100 0.153 0.000 1.032 320 Y CB 1.519 40.106 38.460 0.212 0.000 1.284 320 Y HN 0.516 nan 8.280 nan 0.000 0.466 321 K N 1.967 122.591 120.400 0.373 0.000 2.345 321 K HA 0.393 4.713 4.320 0.000 0.000 0.255 321 K C -1.492 175.282 176.600 0.290 0.000 0.934 321 K CA -0.788 55.686 56.287 0.311 0.000 0.801 321 K CB 1.064 33.674 32.500 0.183 0.000 1.137 321 K HN 0.589 nan 8.250 nan 0.000 0.424 322 F N 3.381 123.304 119.950 -0.044 0.000 2.557 322 F HA 0.156 4.684 4.527 0.000 0.000 0.384 322 F C 0.295 176.093 175.800 -0.002 0.000 1.057 322 F CA 0.041 57.937 58.000 -0.174 0.000 1.169 322 F CB 0.613 39.150 39.000 -0.772 0.000 1.070 322 F HN 0.627 nan 8.300 nan 0.000 0.554 323 A N 8.030 130.676 122.820 -0.289 0.000 3.003 323 A HA 0.463 4.783 4.320 0.000 0.000 0.301 323 A C -0.160 177.233 177.584 -0.318 0.000 1.280 323 A CA -0.277 51.645 52.037 -0.191 0.000 0.973 323 A CB -0.977 18.009 19.000 -0.023 0.000 1.110 323 A HN 0.624 nan 8.150 nan 0.000 0.590 324 I N 1.380 121.571 120.570 -0.632 0.000 2.439 324 I HA 0.316 4.487 4.170 0.000 0.000 0.285 324 I C 0.039 176.203 176.117 0.079 0.000 1.021 324 I CA -0.305 60.800 61.300 -0.327 0.000 1.091 324 I CB 2.196 39.912 38.000 -0.473 0.000 1.242 324 I HN 0.315 nan 8.210 nan 0.000 0.439 325 S N 4.952 120.646 115.700 -0.010 0.000 2.638 325 S HA 0.611 5.081 4.470 0.000 0.000 0.302 325 S C -0.695 173.488 174.600 -0.695 0.000 1.096 325 S CA -0.928 57.093 58.200 -0.299 0.000 0.953 325 S CB 1.828 64.918 63.200 -0.183 0.000 1.107 325 S HN 0.613 nan 8.310 nan 0.000 0.503 326 Q N 0.643 119.751 119.800 -1.153 0.000 2.368 326 Q HA 0.669 5.009 4.340 0.000 0.000 0.237 326 Q C -0.511 175.289 176.000 -0.333 0.000 0.987 326 Q CA -0.637 54.680 55.803 -0.810 0.000 0.896 326 Q CB 0.967 29.257 28.738 -0.747 0.000 1.241 326 Q HN 0.576 nan 8.270 nan 0.000 0.485 327 S N -0.164 115.426 115.700 -0.183 0.000 2.540 327 S HA 0.301 4.772 4.470 0.000 0.000 0.275 327 S C -0.164 174.403 174.600 -0.055 0.000 1.123 327 S CA -0.258 57.877 58.200 -0.108 0.000 0.907 327 S CB 1.680 64.826 63.200 -0.091 0.000 1.081 327 S HN 0.723 nan 8.310 nan 0.000 0.476 328 S N 2.035 117.705 115.700 -0.051 0.000 2.556 328 S HA 0.224 4.694 4.470 0.000 0.000 0.216 328 S C 1.252 175.817 174.600 -0.059 0.000 0.970 328 S CA 0.529 58.715 58.200 -0.024 0.000 0.912 328 S CB -0.253 62.937 63.200 -0.016 0.000 0.790 328 S HN 0.944 nan 8.310 nan 0.000 0.504 329 T N 0.171 114.675 114.554 -0.082 0.000 3.069 329 T HA 0.620 4.970 4.350 0.000 0.000 0.252 329 T C 1.029 175.641 174.700 -0.146 0.000 1.053 329 T CA 0.317 62.349 62.100 -0.114 0.000 0.964 329 T CB -0.218 68.580 68.868 -0.117 0.000 1.005 329 T HN 1.197 nan 8.240 nan 0.000 0.532 330 G N 0.306 109.037 108.800 -0.114 0.000 2.549 330 G HA2 0.063 4.023 3.960 0.000 0.000 0.404 330 G HA3 0.063 4.023 3.960 0.000 0.000 0.404 330 G C -0.363 174.501 174.900 -0.060 0.000 1.292 330 G CA -0.407 44.635 45.100 -0.096 0.000 0.935 330 G HN 0.569 nan 8.290 nan 0.000 0.512 331 T N 0.314 114.848 114.554 -0.034 0.000 2.851 331 T HA 0.489 4.839 4.350 0.000 0.000 0.298 331 T C 0.288 174.962 174.700 -0.043 0.000 0.977 331 T CA 0.092 62.184 62.100 -0.014 0.000 1.126 331 T CB 1.416 70.294 68.868 0.017 0.000 0.916 331 T HN 1.207 nan 8.240 nan 0.000 0.529 332 V N 5.082 124.977 119.914 -0.031 0.000 2.325 332 V HA 0.256 4.376 4.120 0.000 0.000 0.280 332 V C 0.184 176.286 176.094 0.014 0.000 1.016 332 V CA -0.675 61.610 62.300 -0.025 0.000 0.818 332 V CB 0.956 32.756 31.823 -0.038 0.000 1.019 332 V HN 0.942 nan 8.190 nan 0.000 0.434 333 M N 4.331 123.953 119.600 0.037 0.000 3.254 333 M HA 0.256 4.736 4.480 0.000 0.000 0.257 333 M C 1.241 177.598 176.300 0.095 0.000 1.490 333 M CA 0.277 55.617 55.300 0.067 0.000 1.620 333 M CB -0.093 32.558 32.600 0.084 0.000 1.157 333 M HN 0.798 nan 8.290 nan 0.000 0.541 334 G N 0.683 109.531 108.800 0.079 0.000 2.514 334 G HA2 0.354 4.314 3.960 0.000 0.000 0.245 334 G HA3 0.354 4.314 3.960 0.000 0.000 0.245 334 G C 0.978 175.943 174.900 0.109 0.000 1.488 334 G CA 0.167 45.321 45.100 0.091 0.000 1.063 334 G HN 0.649 nan 8.290 nan 0.000 0.557 335 A N -1.596 121.295 122.820 0.118 0.000 2.019 335 A HA 0.071 4.391 4.320 0.000 0.000 0.219 335 A C 2.511 180.169 177.584 0.123 0.000 1.164 335 A CA 1.781 53.902 52.037 0.139 0.000 0.644 335 A CB -0.567 18.560 19.000 0.212 0.000 0.805 335 A HN 0.397 nan 8.150 nan 0.000 0.449 336 V N 0.621 120.600 119.914 0.107 0.000 2.233 336 V HA -0.272 3.848 4.120 0.000 0.000 0.247 336 V C 2.451 178.609 176.094 0.107 0.000 1.050 336 V CA 1.970 64.329 62.300 0.098 0.000 1.010 336 V CB -0.620 31.255 31.823 0.087 0.000 0.637 336 V HN 0.535 nan 8.190 nan 0.000 0.444 337 I N -0.667 119.985 120.570 0.135 0.000 2.179 337 I HA -0.250 3.920 4.170 0.000 0.000 0.242 337 I C 2.477 178.768 176.117 0.290 0.000 1.088 337 I CA 1.952 63.381 61.300 0.215 0.000 1.357 337 I CB -0.936 37.178 38.000 0.189 0.000 1.051 337 I HN 0.324 nan 8.210 nan 0.000 0.409 338 M N -0.019 119.707 119.600 0.209 0.000 2.229 338 M HA -0.181 4.299 4.480 0.000 0.000 0.264 338 M C 1.899 178.251 176.300 0.087 0.000 1.063 338 M CA 1.467 56.876 55.300 0.180 0.000 1.114 338 M CB -0.446 32.210 32.600 0.092 0.000 1.387 338 M HN 0.208 nan 8.290 nan 0.000 0.420 339 E N -0.164 120.058 120.200 0.036 0.000 2.409 339 E HA -0.080 4.270 4.350 0.000 0.000 0.198 339 E C 1.848 178.388 176.600 -0.101 0.000 1.024 339 E CA 0.591 56.986 56.400 -0.007 0.000 0.861 339 E CB -0.094 29.636 29.700 0.050 0.000 0.788 339 E HN 0.580 nan 8.360 nan 0.000 0.521 340 G N -0.201 108.422 108.800 -0.295 0.000 2.777 340 G HA2 0.062 4.022 3.960 0.000 0.000 0.211 340 G HA3 0.062 4.022 3.960 0.000 0.000 0.211 340 G C 0.175 174.385 174.900 -1.149 0.000 1.149 340 G CA 0.051 44.640 45.100 -0.851 0.000 0.785 340 G HN 0.010 nan 8.290 nan 0.000 0.536 341 F N -2.744 117.190 119.950 -0.027 0.000 2.664 341 F HA 0.501 5.028 4.527 0.000 0.000 0.317 341 F C -1.073 174.741 175.800 0.022 0.000 1.108 341 F CA -1.733 56.265 58.000 -0.004 0.000 0.957 341 F CB 1.414 40.457 39.000 0.071 0.000 1.365 341 F HN -0.129 nan 8.300 nan 0.000 0.475 342 Y N 1.890 122.228 120.300 0.063 0.000 2.353 342 Y HA 0.655 5.205 4.550 0.000 0.000 0.340 342 Y C -1.037 174.684 175.900 -0.298 0.000 0.972 342 Y CA -1.279 56.762 58.100 -0.098 0.000 1.157 342 Y CB 0.951 39.363 38.460 -0.080 0.000 1.157 342 Y HN 0.285 nan 8.280 nan 0.000 0.495 343 V N 7.574 127.055 119.914 -0.722 0.000 2.326 343 V HA 0.281 4.401 4.120 0.000 0.000 0.281 343 V C -0.501 174.943 176.094 -1.083 0.000 1.015 343 V CA -1.048 60.664 62.300 -0.980 0.000 0.823 343 V CB 0.974 32.273 31.823 -0.874 0.000 1.009 343 V HN 0.557 nan 8.190 nan 0.000 0.436 344 V N 5.795 125.062 119.914 -1.079 0.000 2.408 344 V HA 0.329 4.449 4.120 0.000 0.000 0.267 344 V C -0.134 175.445 176.094 -0.858 0.000 1.047 344 V CA -0.053 61.759 62.300 -0.813 0.000 0.937 344 V CB 0.634 32.130 31.823 -0.545 0.000 0.999 344 V HN 0.701 nan 8.190 nan 0.000 0.472 345 F N 3.220 122.666 119.950 -0.840 0.000 2.451 345 F HA 0.242 4.770 4.527 0.000 0.000 0.356 345 F C 0.955 176.449 175.800 -0.511 0.000 1.178 345 F CA -0.354 57.125 58.000 -0.868 0.000 1.210 345 F CB 0.341 38.330 39.000 -1.685 0.000 1.504 345 F HN 0.424 nan 8.300 nan 0.000 0.598 346 D N 3.329 123.666 120.400 -0.106 0.000 2.558 346 D HA 0.080 4.720 4.640 0.000 0.000 0.221 346 D C 1.459 177.836 176.300 0.128 0.000 1.143 346 D CA 0.109 54.128 54.000 0.030 0.000 1.010 346 D CB 0.212 41.059 40.800 0.078 0.000 1.068 346 D HN 0.478 nan 8.370 nan 0.000 0.511 347 R N 1.250 121.862 120.500 0.186 0.000 2.105 347 R HA -0.141 4.199 4.340 0.000 0.000 0.239 347 R C 2.078 178.532 176.300 0.255 0.000 1.135 347 R CA 1.521 57.812 56.100 0.319 0.000 0.967 347 R CB 0.006 30.516 30.300 0.350 0.000 0.861 347 R HN 0.319 nan 8.270 nan 0.000 0.442 348 A N 0.395 123.329 122.820 0.190 0.000 2.019 348 A HA -0.107 4.213 4.320 0.000 0.000 0.219 348 A C 1.838 179.482 177.584 0.099 0.000 1.164 348 A CA 1.103 53.225 52.037 0.143 0.000 0.644 348 A CB -0.081 18.991 19.000 0.120 0.000 0.805 348 A HN 0.166 nan 8.150 nan 0.000 0.449 349 R N -1.220 119.330 120.500 0.084 0.000 2.596 349 R HA 0.188 4.528 4.340 0.000 0.000 0.369 349 R C -0.490 175.845 176.300 0.059 0.000 1.042 349 R CA -0.185 55.938 56.100 0.039 0.000 1.120 349 R CB 0.020 30.303 30.300 -0.028 0.000 1.353 349 R HN 0.340 nan 8.270 nan 0.000 0.564 350 K N 1.657 122.124 120.400 0.111 0.000 3.490 350 K HA -0.243 4.077 4.320 0.000 0.000 0.273 350 K C -0.951 175.732 176.600 0.139 0.000 0.916 350 K CA 1.199 57.565 56.287 0.132 0.000 0.718 350 K CB -0.866 31.686 32.500 0.086 0.000 1.477 350 K HN 0.471 nan 8.250 nan 0.000 0.452 351 R N -0.766 119.829 120.500 0.158 0.000 2.710 351 R HA 0.665 5.005 4.340 0.000 0.000 0.270 351 R C -0.994 175.400 176.300 0.156 0.000 1.021 351 R CA -1.136 55.073 56.100 0.182 0.000 0.889 351 R CB 1.284 31.687 30.300 0.172 0.000 1.243 351 R HN 0.052 nan 8.270 nan 0.000 0.464 352 I N 1.179 121.826 120.570 0.129 0.000 2.439 352 I HA 0.374 4.544 4.170 0.000 0.000 0.285 352 I C 0.123 176.069 176.117 -0.285 0.000 1.021 352 I CA -0.839 60.349 61.300 -0.187 0.000 1.091 352 I CB 2.272 40.082 38.000 -0.316 0.000 1.242 352 I HN 0.883 nan 8.210 nan 0.000 0.439 353 G N 5.539 113.933 108.800 -0.676 0.000 2.390 353 G HA2 0.576 4.536 3.960 0.000 0.000 0.270 353 G HA3 0.576 4.536 3.960 0.000 0.000 0.270 353 G C -1.151 173.156 174.900 -0.989 0.000 1.211 353 G CA -0.062 44.380 45.100 -1.096 0.000 0.842 353 G HN 0.364 nan 8.290 nan 0.000 0.519 354 F N 0.967 120.534 119.950 -0.638 0.000 2.518 354 F HA 0.664 5.192 4.527 0.000 0.000 0.323 354 F C 0.359 175.913 175.800 -0.410 0.000 1.129 354 F CA -0.399 57.311 58.000 -0.483 0.000 0.920 354 F CB 2.639 41.389 39.000 -0.417 0.000 1.160 354 F HN 0.719 nan 8.300 nan 0.000 0.440 355 A N 2.020 124.776 122.820 -0.108 0.000 2.549 355 A HA 0.713 5.033 4.320 0.000 0.000 0.297 355 A C -1.323 176.409 177.584 0.247 0.000 1.061 355 A CA -0.849 51.189 52.037 0.001 0.000 0.690 355 A CB 1.076 19.902 19.000 -0.289 0.000 1.287 355 A HN 0.427 nan 8.150 nan 0.000 0.402 356 V N 1.730 121.808 119.914 0.274 0.000 2.557 356 V HA 0.128 4.248 4.120 0.000 0.000 0.301 356 V C 1.257 177.446 176.094 0.158 0.000 1.026 356 V CA 0.467 62.885 62.300 0.196 0.000 1.137 356 V CB 0.861 32.739 31.823 0.091 0.000 0.917 356 V HN 0.899 nan 8.190 nan 0.000 0.484 357 S N 3.988 119.722 115.700 0.056 0.000 2.533 357 S HA 0.322 4.792 4.470 0.000 0.000 0.282 357 S C 1.223 175.934 174.600 0.185 0.000 1.304 357 S CA -0.128 58.149 58.200 0.128 0.000 1.063 357 S CB 0.921 64.164 63.200 0.072 0.000 0.881 357 S HN 1.020 nan 8.310 nan 0.000 0.493 358 A N 3.383 126.261 122.820 0.097 0.000 2.235 358 A HA 0.059 4.380 4.320 0.000 0.000 0.208 358 A C 1.697 179.304 177.584 0.038 0.000 1.172 358 A CA 0.791 52.855 52.037 0.047 0.000 0.786 358 A CB -0.966 18.021 19.000 -0.022 0.000 0.804 358 A HN 1.142 nan 8.150 nan 0.000 0.479 359 c N -1.498 117.141 118.600 0.065 0.000 3.642 359 c HA 0.324 4.894 4.570 0.000 0.000 0.305 359 c C 0.814 174.924 174.090 0.033 0.000 1.492 359 c CA -0.048 56.301 56.329 0.033 0.000 1.809 359 c CB -1.510 41.021 42.510 0.035 0.000 2.639 359 c HN 0.679 nan 8.230 nan 0.000 0.672 360 H N 1.274 120.333 119.070 -0.018 0.000 2.707 360 H HA 0.478 5.034 4.556 0.000 0.000 0.359 360 H C -0.655 174.696 175.328 0.039 0.000 1.113 360 H CA 0.097 56.118 56.048 -0.045 0.000 1.422 360 H CB 0.845 30.515 29.762 -0.154 0.000 1.443 360 H HN 0.174 nan 8.280 nan 0.000 0.591 361 V N 6.468 126.337 119.914 -0.074 0.000 2.470 361 V HA 0.135 4.255 4.120 0.000 0.000 0.276 361 V C 0.512 176.495 176.094 -0.185 0.000 1.040 361 V CA 0.143 62.343 62.300 -0.166 0.000 1.008 361 V CB -0.255 31.473 31.823 -0.159 0.000 0.990 361 V HN 1.000 nan 8.190 nan 0.000 0.477 362 H N 2.111 120.925 119.070 -0.427 0.000 3.064 362 H HA 0.507 5.063 4.556 0.000 0.000 0.352 362 H C -1.076 174.041 175.328 -0.351 0.000 1.260 362 H CA -1.184 54.631 56.048 -0.387 0.000 1.160 362 H CB 1.633 31.202 29.762 -0.322 0.000 1.879 362 H HN 0.673 nan 8.280 nan 0.000 0.544 363 D N 0.307 120.501 120.400 -0.344 0.000 2.478 363 D HA 0.072 4.712 4.640 0.000 0.000 0.269 363 D C 1.021 177.152 176.300 -0.281 0.000 1.232 363 D CA -0.611 53.197 54.000 -0.320 0.000 1.059 363 D CB 1.250 41.949 40.800 -0.169 0.000 1.104 363 D HN 0.589 nan 8.370 nan 0.000 0.566 364 E N -1.126 118.810 120.200 -0.440 0.000 2.204 364 E HA -0.078 4.273 4.350 0.000 0.000 0.194 364 E C 1.153 177.499 176.600 -0.424 0.000 0.989 364 E CA 1.213 57.292 56.400 -0.534 0.000 0.824 364 E CB -0.238 28.972 29.700 -0.816 0.000 0.756 364 E HN 0.605 nan 8.360 nan 0.000 0.477 365 F N -0.493 119.476 119.950 0.033 0.000 2.619 365 F HA 0.318 4.845 4.527 0.000 0.000 0.293 365 F C 1.078 176.911 175.800 0.054 0.000 1.119 365 F CA 0.109 58.135 58.000 0.044 0.000 1.445 365 F CB 0.331 39.359 39.000 0.046 0.000 1.119 365 F HN -0.299 nan 8.300 nan 0.000 0.573 366 R N -0.487 120.127 120.500 0.190 0.000 2.795 366 R HA 0.625 4.966 4.340 0.000 0.000 0.275 366 R C -1.089 175.281 176.300 0.117 0.000 0.981 366 R CA -0.584 55.602 56.100 0.142 0.000 0.917 366 R CB 2.301 32.684 30.300 0.138 0.000 1.202 366 R HN -0.147 nan 8.270 nan 0.000 0.469 367 T N 0.209 114.810 114.554 0.079 0.000 2.909 367 T HA 0.489 4.840 4.350 0.000 0.000 0.299 367 T C -0.663 174.055 174.700 0.031 0.000 1.073 367 T CA -0.808 61.317 62.100 0.042 0.000 0.999 367 T CB 1.976 70.819 68.868 -0.042 0.000 1.098 367 T HN 0.678 nan 8.240 nan 0.000 0.477 368 A N 1.393 124.202 122.820 -0.019 0.000 2.425 368 A HA 0.764 5.085 4.320 0.000 0.000 0.249 368 A C 0.264 177.771 177.584 -0.128 0.000 1.084 368 A CA -0.295 51.601 52.037 -0.236 0.000 0.781 368 A CB -0.191 18.343 19.000 -0.776 0.000 1.019 368 A HN 1.292 nan 8.150 nan 0.000 0.490 369 A N 1.351 124.208 122.820 0.061 0.000 2.539 369 A HA 0.663 4.983 4.320 0.000 0.000 0.296 369 A C -1.142 176.539 177.584 0.162 0.000 1.073 369 A CA -0.444 51.657 52.037 0.106 0.000 0.700 369 A CB 1.569 20.600 19.000 0.051 0.000 1.296 369 A HN 1.239 nan 8.150 nan 0.000 0.405 370 V N 1.906 121.875 119.914 0.091 0.000 2.376 370 V HA 0.515 4.635 4.120 0.000 0.000 0.287 370 V C -0.367 175.670 176.094 -0.095 0.000 1.015 370 V CA -0.224 62.054 62.300 -0.037 0.000 0.834 370 V CB 1.024 32.834 31.823 -0.022 0.000 1.001 370 V HN 0.955 nan 8.190 nan 0.000 0.428 371 E N 2.410 122.490 120.200 -0.200 0.000 2.343 371 E HA 0.863 5.213 4.350 0.000 0.000 0.270 371 E C -0.055 176.264 176.600 -0.470 0.000 0.895 371 E CA -0.642 55.624 56.400 -0.224 0.000 0.767 371 E CB 2.865 32.550 29.700 -0.026 0.000 1.248 371 E HN 0.889 nan 8.360 nan 0.000 0.440 372 G N 1.480 109.849 108.800 -0.718 0.000 2.322 372 G HA2 0.329 4.289 3.960 0.000 0.000 0.295 372 G HA3 0.329 4.289 3.960 0.000 0.000 0.295 372 G C -2.979 171.562 174.900 -0.598 0.000 1.369 372 G CA -0.808 43.641 45.100 -1.086 0.000 0.821 372 G HN 0.369 nan 8.290 nan 0.000 0.536 373 P HA 0.735 nan 4.420 nan 0.000 0.278 373 P C -1.445 175.499 177.300 -0.592 0.000 1.258 373 P CA -0.464 62.414 63.100 -0.371 0.000 0.811 373 P CB 1.094 32.845 31.700 0.084 0.000 1.063 374 F N -0.933 119.016 119.950 -0.002 0.000 2.529 374 F HA 0.245 4.772 4.527 0.000 0.000 0.320 374 F C 0.145 175.976 175.800 0.052 0.000 1.118 374 F CA -1.162 56.865 58.000 0.045 0.000 0.915 374 F CB 2.014 41.083 39.000 0.114 0.000 1.161 374 F HN -0.082 nan 8.300 nan 0.000 0.445 375 V N 2.917 122.959 119.914 0.214 0.000 2.421 375 V HA 0.246 4.366 4.120 0.000 0.000 0.271 375 V C -0.140 176.020 176.094 0.110 0.000 1.031 375 V CA 0.243 62.622 62.300 0.132 0.000 1.032 375 V CB 0.279 32.157 31.823 0.092 0.000 1.009 375 V HN 0.810 nan 8.190 nan 0.000 0.477 376 T N 6.677 121.284 114.554 0.088 0.000 2.879 376 T HA 0.631 4.981 4.350 0.000 0.000 0.290 376 T C -0.458 174.265 174.700 0.038 0.000 0.993 376 T CA -0.496 61.632 62.100 0.047 0.000 0.975 376 T CB 1.424 70.317 68.868 0.041 0.000 0.981 376 T HN 0.292 nan 8.240 nan 0.000 0.439 377 L N 2.301 123.537 121.223 0.021 0.000 2.344 377 L HA 0.479 4.820 4.340 0.000 0.000 0.272 377 L C -0.222 176.658 176.870 0.015 0.000 1.035 377 L CA -0.817 54.035 54.840 0.020 0.000 0.807 377 L CB 0.729 42.797 42.059 0.015 0.000 1.237 377 L HN 0.666 nan 8.230 nan 0.000 0.442 378 D N 2.063 122.474 120.400 0.019 0.000 2.705 378 D HA -0.212 4.428 4.640 0.000 0.000 0.240 378 D C 0.763 177.076 176.300 0.021 0.000 1.137 378 D CA 0.798 54.808 54.000 0.017 0.000 0.677 378 D CB -0.625 40.181 40.800 0.010 0.000 1.049 378 D HN 0.572 nan 8.370 nan 0.000 0.427 379 M N -0.614 119.002 119.600 0.027 0.000 2.419 379 M HA -0.087 4.393 4.480 0.000 0.000 0.264 379 M C 1.914 178.237 176.300 0.038 0.000 1.082 379 M CA 1.024 56.343 55.300 0.031 0.000 1.119 379 M CB 0.046 32.667 32.600 0.034 0.000 1.398 379 M HN -0.051 nan 8.290 nan 0.000 0.453 380 E N 0.815 121.036 120.200 0.036 0.000 2.204 380 E HA -0.173 4.177 4.350 0.000 0.000 0.195 380 E C 1.333 177.957 176.600 0.039 0.000 0.990 380 E CA 1.012 57.434 56.400 0.037 0.000 0.821 380 E CB -0.061 29.657 29.700 0.029 0.000 0.750 380 E HN 0.358 nan 8.360 nan 0.000 0.477 381 D N -0.907 119.513 120.400 0.034 0.000 2.310 381 D HA -0.093 4.547 4.640 0.000 0.000 0.212 381 D C 1.287 177.617 176.300 0.050 0.000 0.965 381 D CA 0.531 54.551 54.000 0.034 0.000 0.879 381 D CB -0.155 40.658 40.800 0.021 0.000 0.921 381 D HN 0.279 nan 8.370 nan 0.000 0.510 382 c N 0.821 119.455 118.600 0.056 0.000 2.456 382 c HA 0.161 4.731 4.570 0.000 0.000 0.279 382 c C 1.638 175.794 174.090 0.109 0.000 1.427 382 c CA -0.179 56.195 56.329 0.075 0.000 1.778 382 c CB -1.067 41.489 42.510 0.076 0.000 1.842 382 c HN 0.199 nan 8.230 nan 0.000 0.531 383 G N -1.393 107.472 108.800 0.108 0.000 2.444 383 G HA2 0.439 4.399 3.960 0.000 0.000 0.268 383 G HA3 0.439 4.399 3.960 0.000 0.000 0.268 383 G C -1.043 173.969 174.900 0.187 0.000 1.203 383 G CA 0.028 45.212 45.100 0.140 0.000 0.835 383 G HN 0.329 nan 8.290 nan 0.000 0.543 384 Y N 1.187 121.529 120.300 0.070 0.000 2.488 384 Y HA 0.480 5.030 4.550 0.000 0.000 0.325 384 Y C 0.355 176.283 175.900 0.045 0.000 1.204 384 Y CA -1.042 57.098 58.100 0.066 0.000 1.229 384 Y CB 1.503 40.007 38.460 0.074 0.000 1.274 384 Y HN 0.508 nan 8.280 nan 0.000 0.493 446 S N 0.212 115.782 115.700 -0.216 0.000 2.581 446 S HA 0.568 5.038 4.470 0.000 0.000 0.306 446 S C -0.363 174.074 174.600 -0.271 0.000 1.080 446 S CA -0.072 58.122 58.200 -0.010 0.000 0.925 446 S CB -0.303 62.914 63.200 0.028 0.000 1.128 446 S HN 1.822 nan 8.310 nan 0.000 0.451 447 F N 1.576 121.553 119.950 0.045 0.000 2.150 447 F HA -0.216 4.312 4.527 0.000 0.000 0.292 447 F C 0.632 176.465 175.800 0.055 0.000 0.618 447 F CA 0.165 58.203 58.000 0.063 0.000 1.966 447 F CB -2.258 36.794 39.000 0.087 0.000 2.503 447 F HN 0.609 nan 8.300 nan 0.000 0.276 448 V N 0.000 120.018 119.914 0.173 0.000 2.409 448 V HA 0.000 4.120 4.120 0.000 0.000 0.244 448 V CA 0.000 62.366 62.300 0.111 0.000 1.235 448 V CB 0.000 31.858 31.823 0.058 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556