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 2ph8_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGXXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcX XXXXFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.651 176.600 0.085 0.000 1.382 1 E CA 0.000 56.440 56.400 0.067 0.000 0.976 1 E CB 0.000 29.745 29.700 0.075 0.000 0.812 2 M N 1.139 120.782 119.600 0.071 0.000 2.465 2 M HA 0.148 4.626 4.480 -0.003 0.000 0.249 2 M C 0.683 177.011 176.300 0.046 0.000 1.130 2 M CA 0.378 55.725 55.300 0.077 0.000 1.067 2 M CB 0.829 33.480 32.600 0.085 0.000 1.394 2 M HN -0.195 nan 8.290 nan 0.000 0.483 3 V N 2.626 122.554 119.914 0.024 0.000 2.655 3 V HA -0.072 4.046 4.120 -0.003 0.000 0.300 3 V C 0.367 176.446 176.094 -0.024 0.000 1.044 3 V CA 0.477 62.777 62.300 -0.001 0.000 1.095 3 V CB 0.311 32.125 31.823 -0.014 0.000 0.952 3 V HN 0.520 nan 8.190 nan 0.000 0.485 4 D N 2.824 123.206 120.400 -0.029 0.000 2.870 4 D HA -0.168 4.470 4.640 -0.003 0.000 0.228 4 D C 0.940 177.194 176.300 -0.077 0.000 1.147 4 D CA 1.178 55.148 54.000 -0.050 0.000 0.757 4 D CB -0.911 39.855 40.800 -0.058 0.000 1.091 4 D HN 0.939 nan 8.370 nan 0.000 0.429 5 N N 0.081 118.751 118.700 -0.051 0.000 2.398 5 N HA -0.031 4.706 4.740 -0.003 0.000 0.188 5 N C 0.475 175.953 175.510 -0.053 0.000 1.122 5 N CA 0.231 53.249 53.050 -0.053 0.000 0.866 5 N CB 0.174 38.683 38.487 0.038 0.000 0.970 5 N HN 0.359 nan 8.380 nan 0.000 0.462 6 L N 0.165 121.349 121.223 -0.064 0.000 2.334 6 L HA 0.538 4.876 4.340 -0.003 0.000 0.273 6 L C 0.407 177.178 176.870 -0.165 0.000 1.013 6 L CA -0.843 53.940 54.840 -0.095 0.000 0.816 6 L CB 1.824 43.874 42.059 -0.015 0.000 1.278 6 L HN -0.071 nan 8.230 nan 0.000 0.431 7 R N 0.454 120.694 120.500 -0.432 0.000 2.912 7 R HA 0.854 5.192 4.340 -0.003 0.000 0.262 7 R C -0.361 175.572 176.300 -0.612 0.000 1.057 7 R CA -0.466 55.319 56.100 -0.525 0.000 0.981 7 R CB 2.216 32.113 30.300 -0.672 0.000 1.201 7 R HN 0.853 nan 8.270 nan 0.000 0.484 8 G N 0.785 109.383 108.800 -0.338 0.000 2.409 8 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.421 8 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.421 8 G C -1.627 172.933 174.900 -0.566 0.000 1.259 8 G CA -0.499 44.437 45.100 -0.273 0.000 1.011 8 G HN 0.676 nan 8.290 nan 0.000 0.497 9 K N -2.271 117.696 120.400 -0.720 0.000 2.578 9 K HA 0.717 5.035 4.320 -0.003 0.000 0.287 9 K C 1.306 177.605 176.600 -0.503 0.000 1.010 9 K CA 0.061 55.970 56.287 -0.630 0.000 0.889 9 K CB 1.234 33.612 32.500 -0.203 0.000 1.514 9 K HN 1.350 nan 8.250 nan 0.000 0.424 10 S N -0.051 115.571 115.700 -0.130 0.000 2.383 10 S HA -0.152 4.316 4.470 -0.003 0.000 0.229 10 S C 1.878 176.503 174.600 0.042 0.000 1.030 10 S CA 1.477 59.727 58.200 0.083 0.000 1.002 10 S CB -0.962 62.327 63.200 0.149 0.000 0.829 10 S HN 0.817 nan 8.310 nan 0.000 0.467 11 G N 0.230 109.039 108.800 0.014 0.000 2.484 11 G HA2 0.027 3.985 3.960 -0.003 0.000 0.218 11 G HA3 0.027 3.985 3.960 -0.003 0.000 0.218 11 G C 1.399 176.323 174.900 0.040 0.000 1.130 11 G CA 0.505 45.623 45.100 0.029 0.000 0.784 11 G HN 0.643 nan 8.290 nan 0.000 0.543 12 Q N -1.146 118.677 119.800 0.038 0.000 2.140 12 Q HA 0.377 4.715 4.340 -0.003 0.000 0.227 12 Q C 0.590 176.758 176.000 0.281 0.000 0.798 12 Q CA 0.198 56.077 55.803 0.126 0.000 0.987 12 Q CB 1.918 30.702 28.738 0.077 0.000 1.161 12 Q HN 0.442 nan 8.270 nan 0.000 0.480 13 G N 0.713 109.575 108.800 0.103 0.000 2.650 13 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.686 13 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.686 13 G C -1.393 173.500 174.900 -0.011 0.000 1.205 13 G CA -0.977 44.160 45.100 0.061 0.000 0.781 13 G HN 0.097 nan 8.290 nan 0.000 0.648 14 Y N 0.202 120.511 120.300 0.016 0.000 2.361 14 Y HA 0.700 5.248 4.550 -0.003 0.000 0.332 14 Y C 0.745 176.642 175.900 -0.005 0.000 1.101 14 Y CA -0.084 58.008 58.100 -0.013 0.000 1.137 14 Y CB 1.791 40.214 38.460 -0.063 0.000 1.207 14 Y HN 0.800 nan 8.280 nan 0.000 0.463 15 Y N -0.148 120.213 120.300 0.101 0.000 2.553 15 Y HA 0.817 5.365 4.550 -0.004 0.000 0.347 15 Y C -1.760 174.172 175.900 0.053 0.000 1.019 15 Y CA -1.600 56.520 58.100 0.034 0.000 1.032 15 Y CB 1.012 39.529 38.460 0.095 0.000 1.284 15 Y HN 0.426 nan 8.280 nan 0.000 0.466 16 V N 1.851 121.866 119.914 0.168 0.000 2.864 16 V HA 0.408 4.525 4.120 -0.003 0.000 0.314 16 V C -0.731 175.456 176.094 0.156 0.000 1.073 16 V CA -0.877 61.480 62.300 0.095 0.000 0.956 16 V CB 2.064 33.892 31.823 0.008 0.000 1.023 16 V HN 0.952 nan 8.190 nan 0.000 0.435 17 E N 5.351 125.642 120.200 0.151 0.000 2.316 17 E HA 0.417 4.765 4.350 -0.003 0.000 0.275 17 E C -0.833 175.799 176.600 0.054 0.000 1.029 17 E CA 0.036 56.517 56.400 0.136 0.000 0.871 17 E CB 1.112 30.912 29.700 0.167 0.000 1.022 17 E HN 0.533 nan 8.360 nan 0.000 0.418 18 M N 1.527 121.149 119.600 0.036 0.000 2.393 18 M HA 0.287 4.765 4.480 -0.003 0.000 0.299 18 M C -0.796 175.511 176.300 0.012 0.000 1.103 18 M CA -0.656 54.634 55.300 -0.017 0.000 0.910 18 M CB 2.498 35.058 32.600 -0.067 0.000 1.659 18 M HN 0.270 nan 8.290 nan 0.000 0.445 19 T N 2.559 117.113 114.554 0.001 0.000 2.758 19 T HA 0.607 4.955 4.350 -0.003 0.000 0.285 19 T C -0.489 174.231 174.700 0.034 0.000 0.981 19 T CA -0.537 61.573 62.100 0.016 0.000 0.965 19 T CB 1.117 69.988 68.868 0.005 0.000 0.927 19 T HN 0.389 nan 8.240 nan 0.000 0.448 20 V N 2.700 122.636 119.914 0.037 0.000 2.555 20 V HA 0.905 5.023 4.120 -0.003 0.000 0.302 20 V C 0.732 176.896 176.094 0.116 0.000 1.038 20 V CA -0.193 62.133 62.300 0.043 0.000 0.887 20 V CB 1.071 32.809 31.823 -0.142 0.000 0.991 20 V HN 1.279 nan 8.190 nan 0.000 0.434 21 G N 4.109 113.004 108.800 0.159 0.000 2.760 21 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.246 21 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.246 21 G C -0.428 174.550 174.900 0.130 0.000 1.359 21 G CA -0.262 44.960 45.100 0.202 0.000 0.861 21 G HN 1.136 nan 8.290 nan 0.000 0.541 22 S N 1.636 117.406 115.700 0.117 0.000 2.677 22 S HA 0.685 5.152 4.470 -0.003 0.000 0.283 22 S C -2.599 172.038 174.600 0.062 0.000 1.159 22 S CA -0.649 57.597 58.200 0.077 0.000 1.001 22 S CB 2.667 65.909 63.200 0.069 0.000 1.032 22 S HN 0.698 nan 8.310 nan 0.000 0.487 23 P HA 0.274 nan 4.420 nan 0.000 0.271 23 P C -2.702 174.626 177.300 0.047 0.000 1.244 23 P CA -1.205 61.918 63.100 0.037 0.000 0.793 23 P CB -0.605 31.109 31.700 0.023 0.000 0.984 24 P HA 0.120 nan 4.420 nan 0.000 0.268 24 P C -0.870 176.455 177.300 0.042 0.000 1.204 24 P CA 0.420 63.545 63.100 0.042 0.000 0.768 24 P CB 0.281 31.996 31.700 0.024 0.000 0.842 25 Q N 1.292 121.128 119.800 0.059 0.000 2.339 25 Q HA 0.343 4.681 4.340 -0.003 0.000 0.268 25 Q C -0.682 175.342 176.000 0.040 0.000 1.027 25 Q CA -0.417 55.419 55.803 0.054 0.000 0.759 25 Q CB 1.464 30.269 28.738 0.111 0.000 1.244 25 Q HN 0.325 nan 8.270 nan 0.000 0.464 26 T N 3.703 118.273 114.554 0.026 0.000 2.799 26 T HA 0.575 4.923 4.350 -0.003 0.000 0.286 26 T C -0.218 174.501 174.700 0.032 0.000 0.973 26 T CA -0.290 61.827 62.100 0.029 0.000 1.035 26 T CB 0.494 69.379 68.868 0.028 0.000 0.932 26 T HN 0.323 nan 8.240 nan 0.000 0.469 27 L N 2.834 124.083 121.223 0.043 0.000 2.350 27 L HA 0.553 4.891 4.340 -0.003 0.000 0.260 27 L C -0.200 176.723 176.870 0.088 0.000 1.015 27 L CA -1.377 53.494 54.840 0.051 0.000 0.821 27 L CB 1.736 43.818 42.059 0.038 0.000 1.370 27 L HN 0.421 nan 8.230 nan 0.000 0.416 28 N N 2.294 121.048 118.700 0.091 0.000 2.444 28 N HA 0.456 5.194 4.740 -0.003 0.000 0.271 28 N C -1.004 174.611 175.510 0.176 0.000 1.069 28 N CA -0.207 52.930 53.050 0.145 0.000 0.965 28 N CB 1.384 39.849 38.487 -0.037 0.000 1.092 28 N HN 0.299 nan 8.380 nan 0.000 0.476 29 I N 2.692 123.391 120.570 0.214 0.000 2.447 29 I HA 0.207 4.375 4.170 -0.003 0.000 0.287 29 I C 0.057 176.212 176.117 0.063 0.000 1.023 29 I CA -0.942 60.449 61.300 0.152 0.000 1.083 29 I CB 1.475 39.553 38.000 0.130 0.000 1.245 29 I HN 0.281 nan 8.210 nan 0.000 0.434 30 L N 7.770 128.896 121.223 -0.161 0.000 2.559 30 L HA 0.087 4.425 4.340 -0.003 0.000 0.274 30 L C -0.174 176.546 176.870 -0.249 0.000 1.205 30 L CA 0.495 55.062 54.840 -0.455 0.000 0.907 30 L CB 0.575 41.933 42.059 -1.168 0.000 1.153 30 L HN 0.342 nan 8.230 nan 0.000 0.490 31 V N 5.426 125.235 119.914 -0.175 0.000 2.389 31 V HA 0.205 4.323 4.120 -0.003 0.000 0.264 31 V C -0.244 175.745 176.094 -0.175 0.000 1.049 31 V CA -0.220 61.978 62.300 -0.169 0.000 0.932 31 V CB 0.826 32.569 31.823 -0.133 0.000 1.011 31 V HN 0.830 nan 8.190 nan 0.000 0.475 32 D N 2.750 123.043 120.400 -0.178 0.000 2.469 32 D HA 0.309 4.947 4.640 -0.003 0.000 0.251 32 D C 1.000 177.247 176.300 -0.088 0.000 1.173 32 D CA -0.227 53.694 54.000 -0.132 0.000 0.882 32 D CB 1.574 42.292 40.800 -0.136 0.000 1.129 32 D HN 0.595 nan 8.370 nan 0.000 0.549 33 T N -0.043 114.474 114.554 -0.061 0.000 3.129 33 T HA 0.166 4.513 4.350 -0.003 0.000 0.251 33 T C 1.505 176.332 174.700 0.212 0.000 1.117 33 T CA 0.099 62.224 62.100 0.043 0.000 1.034 33 T CB 0.378 69.181 68.868 -0.108 0.000 0.968 33 T HN 0.304 nan 8.240 nan 0.000 0.526 34 G N 0.864 109.745 108.800 0.134 0.000 3.233 34 G HA2 0.449 4.407 3.960 -0.003 0.000 0.234 34 G HA3 0.449 4.407 3.960 -0.003 0.000 0.234 34 G C 0.293 175.312 174.900 0.197 0.000 1.137 34 G CA 0.130 45.354 45.100 0.206 0.000 0.763 34 G HN 0.773 nan 8.290 nan 0.000 0.549 35 S N -2.037 113.728 115.700 0.109 0.000 2.688 35 S HA 0.647 5.115 4.470 -0.003 0.000 0.275 35 S C -0.116 174.527 174.600 0.072 0.000 1.175 35 S CA -0.226 58.041 58.200 0.111 0.000 0.818 35 S CB 1.730 65.074 63.200 0.240 0.000 1.157 35 S HN -0.049 nan 8.310 nan 0.000 0.482 36 S N 0.069 115.827 115.700 0.096 0.000 2.960 36 S HA 0.378 4.846 4.470 -0.003 0.000 0.256 36 S C -0.598 174.097 174.600 0.158 0.000 1.017 36 S CA -0.446 57.806 58.200 0.087 0.000 1.144 36 S CB -0.316 62.906 63.200 0.037 0.000 1.109 36 S HN 0.680 nan 8.310 nan 0.000 0.638 37 N N 1.337 120.170 118.700 0.222 0.000 2.430 37 N HA 0.472 5.210 4.740 -0.003 0.000 0.292 37 N C -1.233 174.484 175.510 0.344 0.000 1.051 37 N CA -0.407 52.818 53.050 0.291 0.000 0.917 37 N CB 0.976 39.679 38.487 0.360 0.000 1.164 37 N HN 0.289 nan 8.380 nan 0.000 0.484 38 F N 2.104 122.140 119.950 0.143 0.000 2.411 38 F HA 0.670 5.195 4.527 -0.004 0.000 0.355 38 F C -0.358 175.460 175.800 0.031 0.000 1.117 38 F CA -0.581 57.455 58.000 0.061 0.000 1.139 38 F CB 0.409 39.440 39.000 0.052 0.000 1.120 38 F HN 0.464 nan 8.300 nan 0.000 0.493 39 A N 5.692 128.286 122.820 -0.376 0.000 2.520 39 A HA 0.708 5.026 4.320 -0.003 0.000 0.298 39 A C -1.568 175.692 177.584 -0.541 0.000 1.051 39 A CA -0.505 51.185 52.037 -0.577 0.000 0.690 39 A CB 1.611 20.132 19.000 -0.799 0.000 1.281 39 A HN 1.060 nan 8.150 nan 0.000 0.402 40 V N -0.439 119.187 119.914 -0.480 0.000 2.841 40 V HA 0.917 5.035 4.120 -0.003 0.000 0.310 40 V C 0.418 176.478 176.094 -0.057 0.000 1.090 40 V CA -0.234 61.930 62.300 -0.227 0.000 0.930 40 V CB 1.254 32.886 31.823 -0.319 0.000 1.014 40 V HN 1.842 nan 8.190 nan 0.000 0.425 41 G N 1.980 110.833 108.800 0.088 0.000 2.265 41 G HA2 0.496 4.454 3.960 -0.003 0.000 0.240 41 G HA3 0.496 4.454 3.960 -0.003 0.000 0.240 41 G C 0.542 175.496 174.900 0.091 0.000 1.270 41 G CA 0.226 45.358 45.100 0.053 0.000 0.901 41 G HN 2.008 nan 8.290 nan 0.000 0.507 42 A N 1.404 124.253 122.820 0.048 0.000 2.624 42 A HA 0.787 5.105 4.320 -0.003 0.000 0.287 42 A C 0.636 178.164 177.584 -0.093 0.000 1.087 42 A CA 0.763 52.852 52.037 0.087 0.000 0.964 42 A CB 0.131 19.163 19.000 0.054 0.000 1.231 42 A HN 1.973 nan 8.150 nan 0.000 0.551 43 A N -0.104 122.486 122.820 -0.383 0.000 2.604 43 A HA 0.738 5.056 4.320 -0.003 0.000 0.295 43 A C -3.316 173.702 177.584 -0.943 0.000 1.067 43 A CA -1.305 50.303 52.037 -0.716 0.000 0.683 43 A CB 0.429 19.250 19.000 -0.298 0.000 1.281 43 A HN 0.008 nan 8.150 nan 0.000 0.407 44 P HA 0.233 nan 4.420 nan 0.000 0.266 44 P C -0.767 176.395 177.300 -0.230 0.000 1.193 44 P CA 0.702 63.497 63.100 -0.508 0.000 0.770 44 P CB 0.171 31.703 31.700 -0.280 0.000 0.836 45 H N 2.635 121.544 119.070 -0.268 0.000 3.085 45 H HA 0.187 4.741 4.556 -0.003 0.000 0.356 45 H C -2.205 172.972 175.328 -0.251 0.000 1.178 45 H CA -1.694 54.198 56.048 -0.260 0.000 1.214 45 H CB 1.927 31.512 29.762 -0.295 0.000 1.881 45 H HN 0.139 nan 8.280 nan 0.000 0.538 46 P HA -0.076 nan 4.420 nan 0.000 0.217 46 P C 0.938 178.231 177.300 -0.012 0.000 1.148 46 P CA 1.408 64.285 63.100 -0.370 0.000 0.828 46 P CB -0.024 31.293 31.700 -0.640 0.000 0.783 47 F N -2.035 117.966 119.950 0.086 0.000 2.727 47 F HA 0.182 4.707 4.527 -0.004 0.000 0.302 47 F C 0.887 176.516 175.800 -0.284 0.000 1.097 47 F CA -0.606 57.354 58.000 -0.067 0.000 1.330 47 F CB 0.238 39.244 39.000 0.010 0.000 1.084 47 F HN -0.223 nan 8.300 nan 0.000 0.578 48 L N 0.687 121.848 121.223 -0.103 0.000 2.282 48 L HA 0.279 4.617 4.340 -0.003 0.000 0.288 48 L C 1.087 177.844 176.870 -0.188 0.000 1.033 48 L CA -0.640 54.057 54.840 -0.240 0.000 0.807 48 L CB 1.152 43.045 42.059 -0.276 0.000 1.209 48 L HN 0.132 nan 8.230 nan 0.000 0.423 49 H N 3.271 122.300 119.070 -0.068 0.000 2.436 49 H HA 0.088 4.642 4.556 -0.003 0.000 0.294 49 H C 0.351 175.665 175.328 -0.023 0.000 1.048 49 H CA 0.718 56.743 56.048 -0.039 0.000 1.353 49 H CB 0.483 30.209 29.762 -0.060 0.000 1.414 49 H HN 0.554 nan 8.280 nan 0.000 0.536 50 R N -0.473 120.080 120.500 0.087 0.000 2.781 50 R HA 0.380 4.718 4.340 -0.003 0.000 0.269 50 R C -1.635 174.706 176.300 0.068 0.000 1.025 50 R CA -0.935 55.168 56.100 0.005 0.000 0.914 50 R CB 1.811 32.087 30.300 -0.039 0.000 1.236 50 R HN 0.048 nan 8.270 nan 0.000 0.465 51 Y N -2.196 118.088 120.300 -0.027 0.000 2.625 51 Y HA 0.506 5.053 4.550 -0.003 0.000 0.338 51 Y C -1.481 174.450 175.900 0.052 0.000 1.123 51 Y CA -1.697 56.391 58.100 -0.020 0.000 1.046 51 Y CB 0.729 39.155 38.460 -0.057 0.000 1.299 51 Y HN 0.563 nan 8.280 nan 0.000 0.464 52 Y N 2.651 123.000 120.300 0.083 0.000 2.402 52 Y HA 0.322 4.870 4.550 -0.003 0.000 0.333 52 Y C -0.515 175.399 175.900 0.024 0.000 1.076 52 Y CA -0.786 57.306 58.100 -0.014 0.000 1.299 52 Y CB 0.922 39.349 38.460 -0.055 0.000 1.197 52 Y HN 0.697 nan 8.280 nan 0.000 0.517 53 Q N 7.132 126.816 119.800 -0.192 0.000 2.509 53 Q HA 0.282 4.620 4.340 -0.003 0.000 0.236 53 Q C 0.919 176.596 176.000 -0.539 0.000 1.073 53 Q CA -0.422 55.216 55.803 -0.276 0.000 0.867 53 Q CB 1.008 29.648 28.738 -0.162 0.000 1.181 53 Q HN 0.798 nan 8.270 nan 0.000 0.526 54 R N 1.171 121.165 120.500 -0.842 0.000 2.105 54 R HA -0.210 4.128 4.340 -0.003 0.000 0.239 54 R C 2.199 178.251 176.300 -0.415 0.000 1.135 54 R CA 1.611 57.133 56.100 -0.964 0.000 0.967 54 R CB 0.081 29.667 30.300 -1.191 0.000 0.861 54 R HN 0.608 nan 8.270 nan 0.000 0.442 55 Q N 1.088 120.736 119.800 -0.253 0.000 2.226 55 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 55 Q C 1.686 177.644 176.000 -0.069 0.000 0.975 55 Q CA 1.502 57.242 55.803 -0.105 0.000 0.866 55 Q CB -0.244 28.453 28.738 -0.068 0.000 0.915 55 Q HN 0.437 nan 8.270 nan 0.000 0.440 56 L N 1.136 122.301 121.223 -0.096 0.000 2.554 56 L HA 0.149 4.486 4.340 -0.003 0.000 0.226 56 L C 1.105 177.966 176.870 -0.015 0.000 1.137 56 L CA 0.055 54.865 54.840 -0.050 0.000 0.863 56 L CB 0.125 42.150 42.059 -0.056 0.000 0.985 56 L HN 0.020 nan 8.230 nan 0.000 0.451 57 S N -0.370 115.321 115.700 -0.014 0.000 2.420 57 S HA 0.145 4.613 4.470 -0.003 0.000 0.313 57 S C 1.287 175.950 174.600 0.106 0.000 1.079 57 S CA -0.422 57.820 58.200 0.071 0.000 1.104 57 S CB 1.076 64.360 63.200 0.139 0.000 0.969 57 S HN 0.327 nan 8.310 nan 0.000 0.471 58 S N 3.216 118.968 115.700 0.086 0.000 2.447 58 S HA -0.112 4.356 4.470 -0.003 0.000 0.233 58 S C 1.505 176.163 174.600 0.098 0.000 1.006 58 S CA 1.312 59.560 58.200 0.080 0.000 0.957 58 S CB -0.793 62.439 63.200 0.054 0.000 0.773 58 S HN 0.848 nan 8.310 nan 0.000 0.507 59 T N -2.637 111.993 114.554 0.126 0.000 3.086 59 T HA 0.208 4.556 4.350 -0.003 0.000 0.250 59 T C 0.270 175.064 174.700 0.157 0.000 1.074 59 T CA -0.509 61.661 62.100 0.118 0.000 0.988 59 T CB -0.646 68.288 68.868 0.110 0.000 0.988 59 T HN 0.431 nan 8.240 nan 0.000 0.530 60 Y N 3.198 123.548 120.300 0.082 0.000 2.442 60 Y HA 0.411 4.959 4.550 -0.003 0.000 0.330 60 Y C 0.110 176.051 175.900 0.068 0.000 1.129 60 Y CA -1.180 56.980 58.100 0.100 0.000 1.365 60 Y CB 0.404 38.915 38.460 0.085 0.000 1.233 60 Y HN 0.018 nan 8.280 nan 0.000 0.529 61 R N 5.050 125.143 120.500 -0.678 0.000 2.388 61 R HA 0.158 4.496 4.340 -0.003 0.000 0.314 61 R C -1.265 174.532 176.300 -0.839 0.000 0.959 61 R CA -0.956 54.809 56.100 -0.559 0.000 0.851 61 R CB 0.939 31.096 30.300 -0.238 0.000 1.168 61 R HN 0.659 nan 8.270 nan 0.000 0.472 62 D N 3.389 123.406 120.400 -0.639 0.000 2.383 62 D HA 0.017 4.655 4.640 -0.003 0.000 0.252 62 D C 0.747 176.968 176.300 -0.131 0.000 1.166 62 D CA 0.078 53.900 54.000 -0.297 0.000 0.879 62 D CB 1.183 41.981 40.800 -0.002 0.000 1.164 62 D HN 0.497 nan 8.370 nan 0.000 0.462 63 L N 3.475 124.665 121.223 -0.055 0.000 2.599 63 L HA 0.121 4.459 4.340 -0.003 0.000 0.230 63 L C 1.073 177.953 176.870 0.017 0.000 1.141 63 L CA -0.004 54.829 54.840 -0.012 0.000 0.877 63 L CB -0.109 41.960 42.059 0.017 0.000 1.009 63 L HN 0.487 nan 8.230 nan 0.000 0.447 64 R N 0.430 120.949 120.500 0.032 0.000 3.422 64 R HA -0.196 4.142 4.340 -0.003 0.000 0.267 64 R C -0.087 176.239 176.300 0.044 0.000 1.074 64 R CA 0.731 56.855 56.100 0.040 0.000 0.718 64 R CB -1.419 28.896 30.300 0.024 0.000 1.157 64 R HN 0.237 nan 8.270 nan 0.000 0.440 65 K N -0.412 120.023 120.400 0.058 0.000 2.501 65 K HA 0.521 4.839 4.320 -0.003 0.000 0.252 65 K C -0.067 176.581 176.600 0.081 0.000 0.934 65 K CA -0.197 56.125 56.287 0.058 0.000 0.797 65 K CB 1.777 34.308 32.500 0.052 0.000 1.270 65 K HN 0.133 nan 8.250 nan 0.000 0.431 66 G N 1.100 109.946 108.800 0.076 0.000 2.502 66 G HA2 0.556 4.514 3.960 -0.003 0.000 0.305 66 G HA3 0.556 4.514 3.960 -0.003 0.000 0.305 66 G C -1.301 173.659 174.900 0.099 0.000 1.190 66 G CA -0.513 44.645 45.100 0.098 0.000 0.933 66 G HN 0.395 nan 8.290 nan 0.000 0.503 67 V N 0.162 120.155 119.914 0.131 0.000 2.888 67 V HA 0.706 4.824 4.120 -0.003 0.000 0.309 67 V C -2.044 174.066 176.094 0.026 0.000 1.114 67 V CA -0.974 61.376 62.300 0.082 0.000 0.940 67 V CB 1.949 33.842 31.823 0.117 0.000 1.021 67 V HN 0.802 nan 8.190 nan 0.000 0.426 68 Y N 5.019 125.164 120.300 -0.259 0.000 2.361 68 Y HA 0.780 5.328 4.550 -0.004 0.000 0.337 68 Y C -1.099 174.398 175.900 -0.671 0.000 0.965 68 Y CA -0.651 57.197 58.100 -0.420 0.000 1.091 68 Y CB 2.156 40.465 38.460 -0.251 0.000 1.182 68 Y HN 0.464 nan 8.280 nan 0.000 0.450 69 V N 8.830 127.716 119.914 -1.713 0.000 2.409 69 V HA 0.435 4.553 4.120 -0.003 0.000 0.290 69 V C -2.551 172.512 176.094 -1.719 0.000 1.017 69 V CA -1.685 59.626 62.300 -1.648 0.000 0.841 69 V CB 1.569 32.209 31.823 -1.973 0.000 1.003 69 V HN 0.654 nan 8.190 nan 0.000 0.426 70 P HA 0.494 nan 4.420 nan 0.000 0.297 70 P C -1.468 175.495 177.300 -0.561 0.000 1.319 70 P CA -0.371 62.295 63.100 -0.724 0.000 0.810 70 P CB 1.131 32.655 31.700 -0.293 0.000 0.947 71 Y N 0.083 120.264 120.300 -0.199 0.000 2.618 71 Y HA 0.275 4.823 4.550 -0.004 0.000 0.326 71 Y C 2.394 178.283 175.900 -0.017 0.000 1.168 71 Y CA -0.583 57.472 58.100 -0.075 0.000 1.269 71 Y CB -0.137 38.321 38.460 -0.005 0.000 1.388 71 Y HN 0.212 nan 8.280 nan 0.000 0.528 72 T N -0.275 114.406 114.554 0.212 0.000 2.737 72 T HA -0.226 4.122 4.350 -0.003 0.000 0.269 72 T C 0.378 175.151 174.700 0.121 0.000 1.040 72 T CA 1.613 63.781 62.100 0.114 0.000 1.142 72 T CB -0.228 68.682 68.868 0.069 0.000 0.861 72 T HN 0.402 nan 8.240 nan 0.000 0.456 73 Q N -0.475 119.433 119.800 0.181 0.000 2.303 73 Q HA 0.496 4.834 4.340 -0.003 0.000 0.267 73 Q C -0.169 176.005 176.000 0.289 0.000 1.011 73 Q CA 0.184 56.098 55.803 0.184 0.000 0.740 73 Q CB 1.295 30.124 28.738 0.152 0.000 1.250 73 Q HN 0.413 nan 8.270 nan 0.000 0.458 74 G N 1.798 110.739 108.800 0.234 0.000 2.756 74 G HA2 0.310 4.268 3.960 -0.003 0.000 0.678 74 G HA3 0.310 4.268 3.960 -0.003 0.000 0.678 74 G C -1.099 173.880 174.900 0.131 0.000 1.349 74 G CA -0.425 44.837 45.100 0.269 0.000 0.847 74 G HN 1.284 nan 8.290 nan 0.000 0.548 75 A N -0.135 122.696 122.820 0.017 0.000 2.612 75 A HA 0.921 5.239 4.320 -0.003 0.000 0.293 75 A C -0.766 176.646 177.584 -0.287 0.000 1.075 75 A CA 0.285 52.099 52.037 -0.371 0.000 0.680 75 A CB 1.200 19.971 19.000 -0.381 0.000 1.279 75 A HN 2.362 nan 8.150 nan 0.000 0.411 76 W N -0.378 120.564 121.300 -0.596 0.000 3.083 76 W HA 0.822 5.480 4.660 -0.003 0.000 0.333 76 W C -0.728 175.596 176.519 -0.325 0.000 1.217 76 W CA -0.657 56.459 57.345 -0.380 0.000 1.170 76 W CB 1.455 30.663 29.460 -0.420 0.000 1.437 76 W HN 1.427 nan 8.180 nan 0.000 0.557 77 A N 1.105 124.133 122.820 0.347 0.000 2.401 77 A HA 1.001 5.319 4.320 -0.003 0.000 0.310 77 A C -0.377 177.481 177.584 0.456 0.000 1.075 77 A CA -0.052 52.194 52.037 0.349 0.000 0.746 77 A CB 1.676 20.858 19.000 0.302 0.000 1.277 77 A HN 1.472 nan 8.150 nan 0.000 0.425 78 G N -0.207 108.840 108.800 0.412 0.000 2.561 78 G HA2 0.521 4.479 3.960 -0.003 0.000 0.310 78 G HA3 0.521 4.479 3.960 -0.003 0.000 0.310 78 G C -1.672 173.369 174.900 0.233 0.000 1.292 78 G CA -0.378 44.898 45.100 0.293 0.000 0.811 78 G HN 0.840 nan 8.290 nan 0.000 0.482 79 E N -0.395 119.916 120.200 0.185 0.000 2.183 79 E HA 0.647 4.995 4.350 -0.003 0.000 0.271 79 E C -0.504 176.216 176.600 0.199 0.000 0.919 79 E CA -0.609 55.895 56.400 0.173 0.000 0.781 79 E CB 1.450 31.243 29.700 0.155 0.000 1.140 79 E HN 0.424 nan 8.360 nan 0.000 0.402 80 L N 3.265 124.596 121.223 0.179 0.000 2.395 80 L HA 0.752 5.090 4.340 -0.003 0.000 0.269 80 L C 0.742 177.718 176.870 0.176 0.000 1.133 80 L CA 0.051 54.996 54.840 0.174 0.000 0.812 80 L CB 1.215 43.353 42.059 0.132 0.000 1.125 80 L HN 0.743 nan 8.230 nan 0.000 0.452 81 G N 0.333 109.245 108.800 0.186 0.000 2.606 81 G HA2 0.592 4.550 3.960 -0.003 0.000 0.300 81 G HA3 0.592 4.550 3.960 -0.003 0.000 0.300 81 G C -1.300 173.653 174.900 0.090 0.000 1.360 81 G CA -0.159 44.982 45.100 0.068 0.000 0.783 81 G HN 0.550 nan 8.290 nan 0.000 0.484 82 T N -1.877 112.662 114.554 -0.025 0.000 2.906 82 T HA 0.751 5.099 4.350 -0.003 0.000 0.295 82 T C -1.541 173.247 174.700 0.146 0.000 1.061 82 T CA -0.644 61.508 62.100 0.086 0.000 1.000 82 T CB 2.861 71.754 68.868 0.042 0.000 1.103 82 T HN 0.604 nan 8.240 nan 0.000 0.486 83 D N 0.280 120.814 120.400 0.224 0.000 2.639 83 D HA 0.378 5.016 4.640 -0.003 0.000 0.271 83 D C -0.777 175.637 176.300 0.190 0.000 1.254 83 D CA -0.709 53.443 54.000 0.253 0.000 0.810 83 D CB 1.951 42.997 40.800 0.411 0.000 1.351 83 D HN 0.679 nan 8.370 nan 0.000 0.427 84 L N 0.849 122.168 121.223 0.160 0.000 2.416 84 L HA 0.465 4.803 4.340 -0.003 0.000 0.272 84 L C -0.229 176.721 176.870 0.134 0.000 1.161 84 L CA -0.415 54.497 54.840 0.121 0.000 0.845 84 L CB 0.937 43.051 42.059 0.091 0.000 1.119 84 L HN 0.081 nan 8.230 nan 0.000 0.464 85 V N 2.022 122.014 119.914 0.130 0.000 2.686 85 V HA 0.505 4.623 4.120 -0.003 0.000 0.306 85 V C -0.408 175.747 176.094 0.101 0.000 1.065 85 V CA -0.473 61.907 62.300 0.133 0.000 0.894 85 V CB 2.056 34.003 31.823 0.206 0.000 1.004 85 V HN 0.850 nan 8.190 nan 0.000 0.424 86 S N 4.031 119.761 115.700 0.049 0.000 2.632 86 S HA 0.755 5.223 4.470 -0.003 0.000 0.289 86 S C -0.744 173.847 174.600 -0.015 0.000 1.115 86 S CA -0.654 57.562 58.200 0.027 0.000 0.889 86 S CB 2.136 65.340 63.200 0.007 0.000 1.116 86 S HN 0.567 nan 8.310 nan 0.000 0.486 87 I N 2.959 123.518 120.570 -0.018 0.000 2.405 87 I HA 0.279 4.447 4.170 -0.003 0.000 0.280 87 I C -1.745 174.334 176.117 -0.063 0.000 1.027 87 I CA -2.241 59.033 61.300 -0.044 0.000 1.161 87 I CB 1.888 39.867 38.000 -0.035 0.000 1.300 87 I HN 0.424 nan 8.210 nan 0.000 0.463 88 P HA -0.178 nan 4.420 nan 0.000 0.216 88 P C 0.721 177.784 177.300 -0.395 0.000 1.150 88 P CA 1.586 64.519 63.100 -0.278 0.000 0.837 88 P CB 0.093 31.559 31.700 -0.390 0.000 0.786 89 H N -1.070 118.007 119.070 0.010 0.000 2.503 89 H HA 0.464 5.018 4.556 -0.004 0.000 0.296 89 H C 1.209 176.547 175.328 0.016 0.000 1.097 89 H CA 0.142 56.197 56.048 0.012 0.000 1.055 89 H CB 0.182 29.949 29.762 0.009 0.000 1.580 89 H HN 0.153 nan 8.280 nan 0.000 0.546 90 G N 1.158 109.994 108.800 0.060 0.000 3.252 90 G HA2 0.301 4.258 3.960 -0.003 0.000 0.181 90 G HA3 0.301 4.258 3.960 -0.003 0.000 0.181 90 G C -2.442 172.485 174.900 0.044 0.000 1.187 90 G CA -1.121 44.014 45.100 0.059 0.000 0.886 90 G HN -0.058 nan 8.290 nan 0.000 0.615 91 P HA 0.122 nan 4.420 nan 0.000 0.272 91 P C -0.821 176.485 177.300 0.010 0.000 1.223 91 P CA -0.255 62.861 63.100 0.028 0.000 0.784 91 P CB 0.840 32.547 31.700 0.012 0.000 0.923 92 N N 1.704 120.409 118.700 0.010 0.000 3.124 92 N HA 0.249 4.987 4.740 -0.003 0.000 0.284 92 N C -0.650 174.858 175.510 -0.003 0.000 1.209 92 N CA -0.255 52.796 53.050 0.002 0.000 1.149 92 N CB -0.954 37.538 38.487 0.008 0.000 1.434 92 N HN 0.233 nan 8.380 nan 0.000 0.529 93 V N -1.666 118.241 119.914 -0.011 0.000 3.216 93 V HA 0.729 4.847 4.120 -0.003 0.000 0.302 93 V C -0.400 175.683 176.094 -0.017 0.000 1.286 93 V CA -0.827 61.459 62.300 -0.023 0.000 1.048 93 V CB 1.831 33.623 31.823 -0.052 0.000 1.081 93 V HN 0.113 nan 8.190 nan 0.000 0.442 94 T N 1.837 116.377 114.554 -0.022 0.000 2.881 94 T HA 0.770 5.118 4.350 -0.003 0.000 0.290 94 T C -0.551 174.133 174.700 -0.027 0.000 1.000 94 T CA -0.301 61.796 62.100 -0.005 0.000 0.978 94 T CB 1.488 70.360 68.868 0.007 0.000 0.997 94 T HN 1.675 nan 8.240 nan 0.000 0.443 95 V N 1.040 120.942 119.914 -0.020 0.000 2.914 95 V HA 0.746 4.864 4.120 -0.003 0.000 0.314 95 V C -0.349 175.744 176.094 -0.002 0.000 1.084 95 V CA -1.548 60.714 62.300 -0.064 0.000 0.963 95 V CB 1.936 33.642 31.823 -0.196 0.000 1.025 95 V HN 0.849 nan 8.190 nan 0.000 0.432 96 R N 2.251 122.743 120.500 -0.012 0.000 2.210 96 R HA 0.755 5.093 4.340 -0.003 0.000 0.338 96 R C -0.210 176.113 176.300 0.037 0.000 1.062 96 R CA 0.348 56.468 56.100 0.033 0.000 0.902 96 R CB 0.642 30.955 30.300 0.021 0.000 1.050 96 R HN 1.221 nan 8.270 nan 0.000 0.461 97 A N 4.246 127.138 122.820 0.120 0.000 2.380 97 A HA 0.423 4.741 4.320 -0.003 0.000 0.315 97 A C -0.852 176.869 177.584 0.228 0.000 1.101 97 A CA -1.066 51.074 52.037 0.171 0.000 0.771 97 A CB 1.099 20.293 19.000 0.324 0.000 1.287 97 A HN 0.791 nan 8.150 nan 0.000 0.436 98 N N 0.557 119.389 118.700 0.220 0.000 2.458 98 N HA 0.222 4.960 4.740 -0.003 0.000 0.258 98 N C -0.894 174.807 175.510 0.318 0.000 1.219 98 N CA 0.635 53.821 53.050 0.226 0.000 0.902 98 N CB 1.073 39.674 38.487 0.190 0.000 1.076 98 N HN 0.653 nan 8.380 nan 0.000 0.455 99 I N 0.604 121.310 120.570 0.226 0.000 2.571 99 I HA 0.391 4.559 4.170 -0.003 0.000 0.289 99 I C -1.030 175.130 176.117 0.071 0.000 1.115 99 I CA -0.760 60.584 61.300 0.073 0.000 1.045 99 I CB 1.428 39.422 38.000 -0.010 0.000 1.238 99 I HN 0.463 nan 8.210 nan 0.000 0.424 100 A N 6.176 128.973 122.820 -0.039 0.000 2.289 100 A HA 0.801 5.118 4.320 -0.003 0.000 0.298 100 A C -0.113 177.401 177.584 -0.115 0.000 1.208 100 A CA -0.363 51.683 52.037 0.015 0.000 0.845 100 A CB 0.861 19.931 19.000 0.117 0.000 1.125 100 A HN 0.870 nan 8.150 nan 0.000 0.517 101 A N 3.662 126.502 122.820 0.032 0.000 2.279 101 A HA 0.561 4.879 4.320 -0.003 0.000 0.306 101 A C -0.034 177.539 177.584 -0.019 0.000 1.300 101 A CA -0.337 51.720 52.037 0.034 0.000 0.925 101 A CB -0.375 18.673 19.000 0.080 0.000 1.152 101 A HN 0.756 nan 8.150 nan 0.000 0.544 102 I N 3.482 123.984 120.570 -0.113 0.000 2.436 102 I HA 0.091 4.259 4.170 -0.003 0.000 0.289 102 I C 1.566 177.715 176.117 0.053 0.000 1.083 102 I CA 0.231 61.488 61.300 -0.072 0.000 1.372 102 I CB 1.183 39.078 38.000 -0.175 0.000 1.408 102 I HN 0.852 nan 8.210 nan 0.000 0.516 103 T N 1.193 115.809 114.554 0.102 0.000 2.990 103 T HA 0.268 4.616 4.350 -0.003 0.000 0.249 103 T C 0.567 175.330 174.700 0.104 0.000 1.039 103 T CA 0.003 62.145 62.100 0.072 0.000 1.036 103 T CB 0.462 69.366 68.868 0.060 0.000 0.994 103 T HN 0.412 nan 8.240 nan 0.000 0.489 104 E N 1.273 121.575 120.200 0.170 0.000 2.366 104 E HA 0.624 4.972 4.350 -0.003 0.000 0.278 104 E C -1.252 175.499 176.600 0.251 0.000 0.923 104 E CA -0.498 56.014 56.400 0.188 0.000 0.761 104 E CB 2.403 32.193 29.700 0.151 0.000 1.231 104 E HN 0.435 nan 8.360 nan 0.000 0.443 105 S N 0.372 116.227 115.700 0.258 0.000 2.570 105 S HA 0.646 5.114 4.470 -0.003 0.000 0.270 105 S C -1.552 173.190 174.600 0.236 0.000 1.149 105 S CA -0.970 57.387 58.200 0.261 0.000 0.837 105 S CB 2.423 65.797 63.200 0.289 0.000 1.124 105 S HN 0.337 nan 8.310 nan 0.000 0.465 106 D N 0.264 120.790 120.400 0.210 0.000 2.686 106 D HA 0.425 5.063 4.640 -0.003 0.000 0.249 106 D C -0.838 175.592 176.300 0.217 0.000 1.260 106 D CA -0.404 53.711 54.000 0.191 0.000 0.910 106 D CB 0.846 41.733 40.800 0.146 0.000 1.323 106 D HN 0.721 nan 8.370 nan 0.000 0.561 107 K N 2.144 122.684 120.400 0.233 0.000 3.069 107 K HA -0.252 4.066 4.320 -0.003 0.000 0.267 107 K C -0.026 176.745 176.600 0.285 0.000 1.082 107 K CA 0.585 57.012 56.287 0.234 0.000 0.782 107 K CB -1.278 31.331 32.500 0.181 0.000 1.230 107 K HN 0.438 nan 8.250 nan 0.000 0.488 108 F N 0.186 120.190 119.950 0.091 0.000 2.482 108 F HA 0.290 4.815 4.527 -0.003 0.000 0.278 108 F C 0.646 176.430 175.800 -0.027 0.000 0.969 108 F CA -0.140 57.870 58.000 0.016 0.000 1.223 108 F CB 0.218 39.157 39.000 -0.102 0.000 1.140 108 F HN -0.061 nan 8.300 nan 0.000 0.672 109 F N 2.092 121.943 119.950 -0.164 0.000 2.553 109 F HA 0.235 4.760 4.527 -0.003 0.000 0.356 109 F C 0.091 175.752 175.800 -0.232 0.000 1.142 109 F CA 0.155 57.869 58.000 -0.478 0.000 1.322 109 F CB 0.174 38.910 39.000 -0.441 0.000 1.126 109 F HN -0.231 nan 8.300 nan 0.000 0.599 110 I N 2.502 122.850 120.570 -0.369 0.000 2.389 110 I HA 0.141 4.309 4.170 -0.003 0.000 0.288 110 I C -0.300 175.464 176.117 -0.589 0.000 0.999 110 I CA -1.015 60.062 61.300 -0.372 0.000 1.129 110 I CB 1.473 39.283 38.000 -0.318 0.000 1.288 110 I HN 0.494 nan 8.210 nan 0.000 0.444 111 N N 4.583 122.659 118.700 -1.041 0.000 2.411 111 N HA 0.076 4.814 4.740 -0.003 0.000 0.265 111 N C 0.978 176.170 175.510 -0.529 0.000 1.266 111 N CA 1.704 54.078 53.050 -1.127 0.000 0.889 111 N CB 0.589 38.201 38.487 -1.457 0.000 1.069 111 N HN 0.897 nan 8.380 nan 0.000 0.476 112 G N 1.778 110.358 108.800 -0.365 0.000 2.176 112 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.253 112 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.253 112 G C 0.979 175.769 174.900 -0.183 0.000 0.979 112 G CA 0.852 45.832 45.100 -0.200 0.000 0.641 112 G HN 0.880 nan 8.290 nan 0.000 0.530 113 S N -0.052 115.458 115.700 -0.317 0.000 2.461 113 S HA 0.053 4.521 4.470 -0.003 0.000 0.228 113 S C 1.385 175.807 174.600 -0.296 0.000 1.005 113 S CA 1.306 59.324 58.200 -0.304 0.000 0.942 113 S CB -0.161 62.668 63.200 -0.618 0.000 0.776 113 S HN 1.538 nan 8.310 nan 0.000 0.514 114 N N 0.517 119.010 118.700 -0.345 0.000 2.878 114 N HA -0.119 4.619 4.740 -0.003 0.000 0.247 114 N C -0.393 174.789 175.510 -0.547 0.000 1.021 114 N CA 1.460 54.320 53.050 -0.316 0.000 0.873 114 N CB -1.839 36.516 38.487 -0.220 0.000 1.128 114 N HN 0.885 nan 8.380 nan 0.000 0.571 115 W N -0.448 120.566 121.300 -0.477 0.000 2.578 115 W HA 0.684 5.342 4.660 -0.003 0.000 0.346 115 W C 0.169 176.601 176.519 -0.145 0.000 1.075 115 W CA -0.619 56.502 57.345 -0.373 0.000 1.233 115 W CB 0.489 29.782 29.460 -0.279 0.000 1.358 115 W HN -0.019 nan 8.180 nan 0.000 0.574 116 E N 1.182 121.523 120.200 0.235 0.000 2.630 116 E HA 0.377 4.724 4.350 -0.003 0.000 0.218 116 E C 0.491 177.294 176.600 0.338 0.000 0.977 116 E CA -0.032 56.425 56.400 0.096 0.000 1.038 116 E CB 1.356 31.049 29.700 -0.012 0.000 1.051 116 E HN 0.674 nan 8.360 nan 0.000 0.487 117 G N 0.296 109.413 108.800 0.529 0.000 2.488 117 G HA2 0.522 4.480 3.960 -0.003 0.000 0.301 117 G HA3 0.522 4.480 3.960 -0.003 0.000 0.301 117 G C -1.899 173.156 174.900 0.257 0.000 1.339 117 G CA -0.732 44.587 45.100 0.366 0.000 0.803 117 G HN 0.062 nan 8.290 nan 0.000 0.482 118 I N -0.391 120.269 120.570 0.150 0.000 2.619 118 I HA 0.675 4.843 4.170 -0.003 0.000 0.292 118 I C -1.679 174.544 176.117 0.178 0.000 1.100 118 I CA -1.200 60.147 61.300 0.079 0.000 1.043 118 I CB 2.052 40.154 38.000 0.169 0.000 1.239 118 I HN 0.512 nan 8.210 nan 0.000 0.420 119 L N 7.873 129.136 121.223 0.067 0.000 2.301 119 L HA 0.650 4.988 4.340 -0.003 0.000 0.278 119 L C -0.009 176.850 176.870 -0.019 0.000 1.022 119 L CA -0.030 54.829 54.840 0.031 0.000 0.854 119 L CB 0.977 42.909 42.059 -0.212 0.000 1.226 119 L HN 0.640 nan 8.230 nan 0.000 0.429 120 G N 5.203 114.054 108.800 0.085 0.000 2.365 120 G HA2 0.387 4.344 3.960 -0.003 0.000 0.293 120 G HA3 0.387 4.344 3.960 -0.003 0.000 0.293 120 G C 0.425 175.339 174.900 0.023 0.000 1.128 120 G CA -0.392 44.748 45.100 0.066 0.000 0.971 120 G HN 0.737 nan 8.290 nan 0.000 0.422 121 L N 2.004 123.197 121.223 -0.050 0.000 2.607 121 L HA 0.259 4.597 4.340 -0.003 0.000 0.228 121 L C 1.894 178.765 176.870 0.002 0.000 1.123 121 L CA -0.116 54.660 54.840 -0.106 0.000 0.890 121 L CB -0.051 41.748 42.059 -0.433 0.000 1.103 121 L HN 0.577 nan 8.230 nan 0.000 0.468 122 A N -0.867 121.939 122.820 -0.024 0.000 2.275 122 A HA 0.402 4.720 4.320 -0.003 0.000 0.282 122 A C -0.602 176.788 177.584 -0.323 0.000 1.275 122 A CA -0.138 51.720 52.037 -0.298 0.000 0.842 122 A CB 0.054 18.941 19.000 -0.190 0.000 1.280 122 A HN 0.082 nan 8.150 nan 0.000 0.508 123 Y N -1.817 118.380 120.300 -0.171 0.000 2.334 123 Y HA 0.423 4.972 4.550 -0.003 0.000 0.325 123 Y C 1.679 177.566 175.900 -0.021 0.000 1.308 123 Y CA 0.265 58.328 58.100 -0.061 0.000 1.389 123 Y CB 0.872 39.296 38.460 -0.060 0.000 1.328 123 Y HN 0.654 nan 8.280 nan 0.000 0.532 124 A N 0.243 123.187 122.820 0.206 0.000 2.019 124 A HA -0.213 4.105 4.320 -0.003 0.000 0.219 124 A C 1.977 179.618 177.584 0.095 0.000 1.164 124 A CA 1.836 53.947 52.037 0.123 0.000 0.644 124 A CB -0.782 18.285 19.000 0.112 0.000 0.805 124 A HN 0.952 nan 8.150 nan 0.000 0.449 125 E N 0.183 120.451 120.200 0.113 0.000 2.171 125 E HA -0.203 4.145 4.350 -0.003 0.000 0.197 125 E C 1.533 178.181 176.600 0.080 0.000 0.997 125 E CA 1.610 58.068 56.400 0.097 0.000 0.810 125 E CB -0.257 29.521 29.700 0.129 0.000 0.738 125 E HN 0.847 nan 8.360 nan 0.000 0.467 126 I N -2.555 118.030 120.570 0.026 0.000 3.904 126 I HA 0.389 4.557 4.170 -0.003 0.000 0.333 126 I C 0.520 176.617 176.117 -0.035 0.000 1.361 126 I CA -0.564 60.701 61.300 -0.058 0.000 1.116 126 I CB 0.408 38.215 38.000 -0.322 0.000 1.028 126 I HN -0.101 nan 8.210 nan 0.000 0.398 127 A N 2.086 124.913 122.820 0.012 0.000 2.445 127 A HA 0.528 4.846 4.320 -0.003 0.000 0.242 127 A C 0.169 177.757 177.584 0.007 0.000 1.075 127 A CA -0.225 51.830 52.037 0.029 0.000 0.777 127 A CB 0.353 19.391 19.000 0.063 0.000 1.013 127 A HN 0.383 nan 8.150 nan 0.000 0.493 128 R N 1.683 122.176 120.500 -0.013 0.000 2.604 128 R HA 0.364 4.702 4.340 -0.003 0.000 0.287 128 R C -2.297 174.005 176.300 0.004 0.000 0.970 128 R CA -2.090 53.985 56.100 -0.042 0.000 0.946 128 R CB 0.751 30.960 30.300 -0.151 0.000 1.127 128 R HN 0.417 nan 8.270 nan 0.000 0.473 129 P HA -0.080 nan 4.420 nan 0.000 0.221 129 P C -0.588 176.715 177.300 0.005 0.000 1.150 129 P CA 1.156 64.256 63.100 -0.001 0.000 0.800 129 P CB 0.345 32.054 31.700 0.015 0.000 0.787 130 D N -3.457 116.954 120.400 0.019 0.000 2.779 130 D HA 0.050 4.688 4.640 -0.003 0.000 0.331 130 D C -0.288 176.032 176.300 0.034 0.000 1.331 130 D CA -0.631 53.382 54.000 0.023 0.000 0.866 130 D CB -0.492 40.321 40.800 0.021 0.000 1.409 130 D HN -0.243 nan 8.370 nan 0.000 0.486 131 D N -0.863 119.559 120.400 0.035 0.000 2.378 131 D HA -0.090 4.548 4.640 -0.003 0.000 0.227 131 D C 1.248 177.575 176.300 0.045 0.000 1.012 131 D CA 0.991 55.018 54.000 0.044 0.000 0.905 131 D CB -0.415 40.410 40.800 0.043 0.000 0.895 131 D HN 0.291 nan 8.370 nan 0.000 0.532 132 S N -0.611 115.112 115.700 0.039 0.000 2.527 132 S HA -0.011 4.457 4.470 -0.003 0.000 0.222 132 S C 0.834 175.462 174.600 0.047 0.000 0.985 132 S CA -0.556 57.667 58.200 0.038 0.000 0.921 132 S CB -0.483 62.735 63.200 0.030 0.000 0.772 132 S HN 0.225 nan 8.310 nan 0.000 0.529 133 L N 3.182 124.439 121.223 0.057 0.000 2.312 133 L HA 0.379 4.717 4.340 -0.003 0.000 0.287 133 L C 0.150 177.071 176.870 0.085 0.000 1.091 133 L CA -0.212 54.672 54.840 0.073 0.000 0.846 133 L CB 0.288 42.398 42.059 0.085 0.000 1.219 133 L HN 0.257 nan 8.230 nan 0.000 0.439 134 E N 6.590 126.836 120.200 0.077 0.000 2.493 134 E HA 0.085 4.433 4.350 -0.003 0.000 0.255 134 E C -2.142 174.520 176.600 0.103 0.000 0.999 134 E CA -1.404 55.041 56.400 0.075 0.000 0.934 134 E CB 0.564 30.293 29.700 0.047 0.000 0.940 134 E HN 0.430 nan 8.360 nan 0.000 0.473 135 P HA -0.041 nan 4.420 nan 0.000 0.272 135 P C -0.002 177.385 177.300 0.146 0.000 1.230 135 P CA -0.178 63.014 63.100 0.154 0.000 0.788 135 P CB 0.381 32.162 31.700 0.135 0.000 0.949 136 F N 1.403 121.382 119.950 0.048 0.000 2.091 136 F HA -0.230 4.295 4.527 -0.004 0.000 0.299 136 F C 1.950 177.726 175.800 -0.040 0.000 1.103 136 F CA 1.576 59.550 58.000 -0.042 0.000 1.228 136 F CB -0.678 38.207 39.000 -0.192 0.000 0.984 136 F HN 0.205 nan 8.300 nan 0.000 0.477 137 F N 1.114 121.022 119.950 -0.070 0.000 2.234 137 F HA -0.113 4.412 4.527 -0.004 0.000 0.299 137 F C 1.926 177.627 175.800 -0.165 0.000 1.087 137 F CA 1.877 59.786 58.000 -0.151 0.000 1.340 137 F CB -0.527 38.467 39.000 -0.010 0.000 1.031 137 F HN 0.001 nan 8.300 nan 0.000 0.500 138 D N -0.922 119.516 120.400 0.062 0.000 2.097 138 D HA -0.172 4.466 4.640 -0.003 0.000 0.195 138 D C 2.358 178.585 176.300 -0.122 0.000 0.989 138 D CA 1.687 55.701 54.000 0.024 0.000 0.827 138 D CB -0.201 40.644 40.800 0.075 0.000 0.966 138 D HN 0.124 nan 8.370 nan 0.000 0.456 139 S N 0.311 115.888 115.700 -0.205 0.000 2.368 139 S HA -0.148 4.320 4.470 -0.003 0.000 0.225 139 S C 1.813 176.180 174.600 -0.388 0.000 1.030 139 S CA 0.455 58.498 58.200 -0.262 0.000 0.999 139 S CB -0.350 62.691 63.200 -0.264 0.000 0.844 139 S HN 0.191 nan 8.310 nan 0.000 0.459 140 L N 2.054 122.891 121.223 -0.643 0.000 1.990 140 L HA -0.092 4.246 4.340 -0.003 0.000 0.213 140 L C 2.185 178.786 176.870 -0.448 0.000 1.072 140 L CA 1.770 56.207 54.840 -0.672 0.000 0.755 140 L CB -0.764 40.688 42.059 -1.011 0.000 0.889 140 L HN 0.156 nan 8.230 nan 0.000 0.432 141 V N -0.292 119.388 119.914 -0.391 0.000 2.427 141 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 141 V C 2.630 178.630 176.094 -0.157 0.000 1.051 141 V CA 1.992 64.164 62.300 -0.213 0.000 1.048 141 V CB -0.704 31.078 31.823 -0.068 0.000 0.666 141 V HN 0.539 nan 8.190 nan 0.000 0.456 142 K N -0.162 120.148 120.400 -0.150 0.000 2.097 142 K HA -0.168 4.150 4.320 -0.003 0.000 0.205 142 K C 2.084 178.591 176.600 -0.154 0.000 1.050 142 K CA 1.449 57.665 56.287 -0.119 0.000 0.938 142 K CB -0.007 32.441 32.500 -0.087 0.000 0.718 142 K HN 0.503 nan 8.250 nan 0.000 0.442 143 Q N -0.099 119.589 119.800 -0.187 0.000 2.408 143 Q HA 0.012 4.349 4.340 -0.003 0.000 0.205 143 Q C 0.321 176.191 176.000 -0.218 0.000 0.919 143 Q CA 0.739 56.434 55.803 -0.180 0.000 0.932 143 Q CB 1.040 29.680 28.738 -0.163 0.000 1.058 143 Q HN 0.357 nan 8.270 nan 0.000 0.517 144 T N -4.171 110.229 114.554 -0.257 0.000 2.838 144 T HA 0.280 4.628 4.350 -0.003 0.000 0.292 144 T C -0.159 174.347 174.700 -0.325 0.000 1.113 144 T CA -0.778 61.163 62.100 -0.265 0.000 1.008 144 T CB 1.097 69.861 68.868 -0.173 0.000 1.259 144 T HN 0.059 nan 8.240 nan 0.000 0.520 145 H N -0.757 118.282 119.070 -0.051 0.000 2.524 145 H HA 0.446 5.000 4.556 -0.004 0.000 0.280 145 H C 0.325 175.637 175.328 -0.026 0.000 1.018 145 H CA -0.255 55.775 56.048 -0.031 0.000 1.165 145 H CB 0.100 29.852 29.762 -0.017 0.000 1.411 145 H HN 0.263 nan 8.280 nan 0.000 0.569 146 V N 3.339 123.261 119.914 0.013 0.000 2.493 146 V HA 0.006 4.124 4.120 -0.003 0.000 0.292 146 V C -1.762 174.352 176.094 0.033 0.000 1.016 146 V CA -1.403 60.899 62.300 0.004 0.000 1.097 146 V CB 0.497 32.271 31.823 -0.081 0.000 0.947 146 V HN 0.213 nan 8.190 nan 0.000 0.479 147 P HA 0.002 nan 4.420 nan 0.000 0.266 147 P C -0.024 177.392 177.300 0.193 0.000 1.193 147 P CA -0.075 63.095 63.100 0.118 0.000 0.770 147 P CB 0.278 32.046 31.700 0.113 0.000 0.836 148 N N 2.953 121.780 118.700 0.212 0.000 3.178 148 N HA 0.201 4.938 4.740 -0.003 0.000 0.300 148 N C -0.976 174.733 175.510 0.332 0.000 1.242 148 N CA 0.247 53.508 53.050 0.352 0.000 1.192 148 N CB -1.147 37.494 38.487 0.258 0.000 1.463 148 N HN 0.336 nan 8.380 nan 0.000 0.539 149 L N 1.740 123.201 121.223 0.397 0.000 2.591 149 L HA 0.582 4.920 4.340 -0.003 0.000 0.257 149 L C -1.762 175.281 176.870 0.289 0.000 0.935 149 L CA -0.908 54.036 54.840 0.174 0.000 0.873 149 L CB 1.043 43.156 42.059 0.090 0.000 1.397 149 L HN 0.139 nan 8.230 nan 0.000 0.414 150 F N 1.343 121.274 119.950 -0.032 0.000 2.643 150 F HA 0.931 5.455 4.527 -0.004 0.000 0.314 150 F C -0.972 174.806 175.800 -0.036 0.000 1.096 150 F CA -0.534 57.457 58.000 -0.016 0.000 0.953 150 F CB 1.749 40.688 39.000 -0.102 0.000 1.345 150 F HN 0.462 nan 8.300 nan 0.000 0.468 151 S N 1.359 117.120 115.700 0.102 0.000 2.549 151 S HA 0.850 5.318 4.470 -0.003 0.000 0.280 151 S C -1.608 173.045 174.600 0.089 0.000 1.109 151 S CA -0.832 57.304 58.200 -0.106 0.000 0.905 151 S CB 1.848 64.811 63.200 -0.395 0.000 1.081 151 S HN 0.864 nan 8.310 nan 0.000 0.477 152 L N 1.797 123.031 121.223 0.019 0.000 2.381 152 L HA 0.567 4.905 4.340 -0.003 0.000 0.274 152 L C -0.429 176.507 176.870 0.110 0.000 0.988 152 L CA -0.395 54.498 54.840 0.088 0.000 0.824 152 L CB 2.085 44.196 42.059 0.086 0.000 1.263 152 L HN 0.771 nan 8.230 nan 0.000 0.410 153 Q N 4.851 124.744 119.800 0.155 0.000 2.413 153 Q HA 0.484 4.822 4.340 -0.003 0.000 0.258 153 Q C -1.628 174.335 176.000 -0.061 0.000 1.037 153 Q CA -0.536 55.352 55.803 0.141 0.000 0.764 153 Q CB 1.204 30.037 28.738 0.158 0.000 1.217 153 Q HN 0.614 nan 8.270 nan 0.000 0.490 154 L N 3.490 124.617 121.223 -0.160 0.000 2.272 154 L HA 0.506 4.844 4.340 -0.003 0.000 0.289 154 L C -0.603 176.171 176.870 -0.160 0.000 1.032 154 L CA -0.822 53.764 54.840 -0.425 0.000 0.810 154 L CB 1.289 42.927 42.059 -0.702 0.000 1.205 154 L HN 0.633 nan 8.230 nan 0.000 0.422 155 c N 3.110 121.693 118.600 -0.029 0.000 2.303 155 c HA 0.956 5.524 4.570 -0.003 0.000 0.326 155 c C 0.764 174.944 174.090 0.149 0.000 1.285 155 c CA -0.412 55.947 56.329 0.049 0.000 1.675 155 c CB 0.341 42.869 42.510 0.030 0.000 2.289 155 c HN 1.075 nan 8.230 nan 0.000 0.512 172 G N -1.292 107.537 108.800 0.047 0.000 2.325 172 G HA2 0.570 4.528 3.960 -0.003 0.000 0.295 172 G HA3 0.570 4.528 3.960 -0.003 0.000 0.295 172 G C -1.642 173.245 174.900 -0.021 0.000 1.274 172 G CA 0.701 45.794 45.100 -0.012 0.000 0.857 172 G HN 1.390 nan 8.290 nan 0.000 0.499 173 S N -0.298 115.393 115.700 -0.014 0.000 2.547 173 S HA 0.653 5.121 4.470 -0.003 0.000 0.281 173 S C -0.579 174.053 174.600 0.054 0.000 1.118 173 S CA -0.481 57.732 58.200 0.021 0.000 0.947 173 S CB 1.673 64.895 63.200 0.037 0.000 1.053 173 S HN 0.797 nan 8.310 nan 0.000 0.482 174 M N 4.846 124.479 119.600 0.055 0.000 2.044 174 M HA 0.492 4.970 4.480 -0.003 0.000 0.333 174 M C -1.718 174.658 176.300 0.126 0.000 1.004 174 M CA -0.663 54.688 55.300 0.085 0.000 0.954 174 M CB 0.193 32.804 32.600 0.018 0.000 1.468 174 M HN 0.446 nan 8.290 nan 0.000 0.414 175 I N 6.805 127.485 120.570 0.184 0.000 2.304 175 I HA 0.339 4.506 4.170 -0.003 0.000 0.291 175 I C -0.287 175.966 176.117 0.226 0.000 1.018 175 I CA -0.406 61.005 61.300 0.186 0.000 1.260 175 I CB 0.659 38.785 38.000 0.211 0.000 1.390 175 I HN 0.736 nan 8.210 nan 0.000 0.475 176 I N 4.973 125.670 120.570 0.211 0.000 2.339 176 I HA 0.460 4.628 4.170 -0.003 0.000 0.290 176 I C 0.996 177.248 176.117 0.226 0.000 0.994 176 I CA -0.115 61.356 61.300 0.285 0.000 1.191 176 I CB 1.615 39.760 38.000 0.242 0.000 1.343 176 I HN 0.852 nan 8.210 nan 0.000 0.458 177 G N 3.893 112.859 108.800 0.277 0.000 2.157 177 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.239 177 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.239 177 G C 0.193 175.182 174.900 0.149 0.000 0.982 177 G CA -0.213 45.004 45.100 0.195 0.000 0.650 177 G HN 1.186 nan 8.290 nan 0.000 0.527 178 G N -1.276 107.612 108.800 0.146 0.000 2.428 178 G HA2 0.593 4.551 3.960 -0.003 0.000 0.304 178 G HA3 0.593 4.551 3.960 -0.003 0.000 0.304 178 G C -1.563 173.398 174.900 0.102 0.000 1.303 178 G CA -0.390 44.775 45.100 0.108 0.000 0.825 178 G HN 0.769 nan 8.290 nan 0.000 0.484 179 I N 0.908 121.522 120.570 0.074 0.000 2.433 179 I HA 0.339 4.507 4.170 -0.003 0.000 0.292 179 I C -1.256 174.857 176.117 -0.006 0.000 1.001 179 I CA -0.657 60.691 61.300 0.080 0.000 1.119 179 I CB 2.208 40.207 38.000 -0.003 0.000 1.289 179 I HN 0.338 nan 8.210 nan 0.000 0.438 180 D N 5.295 125.749 120.400 0.090 0.000 2.373 180 D HA 0.184 4.822 4.640 -0.003 0.000 0.227 180 D C 0.978 177.200 176.300 -0.130 0.000 1.091 180 D CA -0.180 53.800 54.000 -0.033 0.000 0.840 180 D CB 0.777 41.570 40.800 -0.012 0.000 1.060 180 D HN 0.483 nan 8.370 nan 0.000 0.502 181 H N 1.711 120.784 119.070 0.006 0.000 2.491 181 H HA -0.098 4.456 4.556 -0.003 0.000 0.290 181 H C 1.863 176.961 175.328 -0.383 0.000 1.050 181 H CA 1.126 57.036 56.048 -0.230 0.000 1.309 181 H CB 0.227 29.879 29.762 -0.183 0.000 1.392 181 H HN 0.416 nan 8.280 nan 0.000 0.554 182 S N 0.795 116.413 115.700 -0.136 0.000 2.474 182 S HA -0.033 4.435 4.470 -0.003 0.000 0.235 182 S C 1.878 176.352 174.600 -0.210 0.000 0.997 182 S CA 0.352 58.459 58.200 -0.156 0.000 0.949 182 S CB -0.451 62.693 63.200 -0.093 0.000 0.766 182 S HN 0.321 nan 8.310 nan 0.000 0.517 183 L N 0.306 121.346 121.223 -0.305 0.000 2.592 183 L HA 0.329 4.667 4.340 -0.003 0.000 0.227 183 L C 0.340 177.050 176.870 -0.266 0.000 1.127 183 L CA -0.223 54.389 54.840 -0.380 0.000 0.884 183 L CB -0.300 41.331 42.059 -0.714 0.000 1.065 183 L HN 0.603 nan 8.230 nan 0.000 0.457 184 Y N -2.264 117.864 120.300 -0.287 0.000 2.625 184 Y HA 0.657 5.205 4.550 -0.003 0.000 0.338 184 Y C -0.358 175.530 175.900 -0.020 0.000 1.123 184 Y CA -1.450 56.589 58.100 -0.100 0.000 1.046 184 Y CB 0.973 39.443 38.460 0.017 0.000 1.299 184 Y HN -0.087 nan 8.280 nan 0.000 0.464 185 T N -0.860 113.783 114.554 0.148 0.000 2.930 185 T HA 0.787 5.135 4.350 -0.003 0.000 0.290 185 T C 0.480 175.312 174.700 0.221 0.000 1.052 185 T CA -0.258 61.881 62.100 0.064 0.000 1.017 185 T CB 1.073 69.965 68.868 0.040 0.000 1.137 185 T HN 2.268 nan 8.240 nan 0.000 0.511 186 G N 1.386 110.272 108.800 0.144 0.000 2.601 186 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.261 186 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.261 186 G C -0.122 174.934 174.900 0.260 0.000 1.289 186 G CA -0.164 45.047 45.100 0.185 0.000 0.920 186 G HN 1.237 nan 8.290 nan 0.000 0.571 187 S N -0.618 115.205 115.700 0.205 0.000 2.617 187 S HA 0.640 5.108 4.470 -0.003 0.000 0.283 187 S C 0.454 175.032 174.600 -0.036 0.000 1.189 187 S CA -0.543 57.689 58.200 0.053 0.000 1.036 187 S CB 1.419 64.500 63.200 -0.198 0.000 1.014 187 S HN 0.630 nan 8.310 nan 0.000 0.522 188 L N 2.014 123.097 121.223 -0.233 0.000 2.331 188 L HA 0.354 4.692 4.340 -0.003 0.000 0.278 188 L C -1.074 175.382 176.870 -0.691 0.000 1.106 188 L CA -0.129 54.426 54.840 -0.474 0.000 0.824 188 L CB 0.525 42.215 42.059 -0.615 0.000 1.142 188 L HN 0.644 nan 8.230 nan 0.000 0.443 189 W N 2.783 123.660 121.300 -0.705 0.000 2.532 189 W HA 0.450 5.108 4.660 -0.004 0.000 0.321 189 W C -0.782 175.092 176.519 -1.075 0.000 1.037 189 W CA -0.269 56.519 57.345 -0.928 0.000 1.220 189 W CB 1.092 29.738 29.460 -1.356 0.000 1.361 189 W HN 0.211 nan 8.180 nan 0.000 0.468 190 Y N 1.590 121.694 120.300 -0.327 0.000 2.387 190 Y HA 0.534 5.082 4.550 -0.004 0.000 0.336 190 Y C 0.584 176.631 175.900 0.246 0.000 1.067 190 Y CA -0.712 57.353 58.100 -0.058 0.000 1.114 190 Y CB 2.183 40.602 38.460 -0.068 0.000 1.208 190 Y HN 0.142 nan 8.280 nan 0.000 0.458 191 T N 4.775 119.643 114.554 0.525 0.000 2.856 191 T HA 0.494 4.842 4.350 -0.003 0.000 0.283 191 T C -2.847 172.028 174.700 0.292 0.000 1.008 191 T CA -2.609 59.771 62.100 0.468 0.000 0.997 191 T CB 1.036 70.168 68.868 0.441 0.000 0.992 191 T HN 0.244 nan 8.240 nan 0.000 0.454 192 P HA 0.277 nan 4.420 nan 0.000 0.271 192 P C -0.481 176.924 177.300 0.175 0.000 1.216 192 P CA -0.227 62.973 63.100 0.167 0.000 0.776 192 P CB 0.273 32.053 31.700 0.133 0.000 0.881 193 I N 3.498 124.170 120.570 0.171 0.000 2.421 193 I HA 0.098 4.266 4.170 -0.003 0.000 0.291 193 I C 2.000 178.212 176.117 0.159 0.000 1.089 193 I CA 0.093 61.517 61.300 0.206 0.000 1.354 193 I CB 0.361 38.514 38.000 0.255 0.000 1.413 193 I HN 0.435 nan 8.210 nan 0.000 0.513 194 R N 5.772 126.380 120.500 0.181 0.000 2.096 194 R HA 0.018 4.355 4.340 -0.003 0.000 0.235 194 R C 0.760 177.121 176.300 0.102 0.000 1.127 194 R CA 1.201 57.387 56.100 0.143 0.000 0.968 194 R CB 0.291 30.695 30.300 0.173 0.000 0.861 194 R HN 0.609 nan 8.270 nan 0.000 0.440 195 R N 0.069 120.659 120.500 0.150 0.000 2.566 195 R HA 0.103 4.441 4.340 -0.003 0.000 0.271 195 R C -1.645 174.723 176.300 0.113 0.000 1.071 195 R CA -0.466 55.664 56.100 0.050 0.000 0.915 195 R CB 1.587 31.836 30.300 -0.085 0.000 1.228 195 R HN 0.034 nan 8.270 nan 0.000 0.449 196 E N 4.989 125.086 120.200 -0.170 0.000 1.856 196 E HA 0.099 4.447 4.350 -0.003 0.000 0.263 196 E C -0.235 176.250 176.600 -0.191 0.000 1.137 196 E CA -0.053 55.965 56.400 -0.637 0.000 1.007 196 E CB 0.285 29.288 29.700 -1.161 0.000 1.117 196 E HN 0.488 nan 8.360 nan 0.000 0.438 197 W N 1.734 122.948 121.300 -0.142 0.000 4.502 197 W HA 0.180 4.839 4.660 -0.001 0.000 0.167 197 W C -0.345 176.120 176.519 -0.090 0.000 3.449 197 W CA -0.322 56.983 57.345 -0.065 0.000 1.214 197 W CB -0.617 28.800 29.460 -0.072 0.000 2.088 197 W HN 0.045 nan 8.180 nan 0.000 0.386 198 Y N 0.951 121.013 120.300 -0.398 0.000 2.258 198 Y HA 0.201 4.749 4.550 -0.004 0.000 0.345 198 Y C 0.093 175.936 175.900 -0.094 0.000 1.303 198 Y CA 0.002 57.903 58.100 -0.330 0.000 1.537 198 Y CB -0.106 38.026 38.460 -0.548 0.000 1.383 198 Y HN -0.121 nan 8.280 nan 0.000 0.606 199 Y N 0.872 121.381 120.300 0.349 0.000 2.568 199 Y HA 0.092 4.640 4.550 -0.003 0.000 0.338 199 Y C 0.440 176.503 175.900 0.271 0.000 1.245 199 Y CA -0.246 58.071 58.100 0.361 0.000 1.667 199 Y CB -0.355 38.340 38.460 0.391 0.000 1.568 199 Y HN 0.427 nan 8.280 nan 0.000 0.471 200 E N 2.955 123.378 120.200 0.372 0.000 2.259 200 E HA 0.475 4.822 4.350 -0.003 0.000 0.281 200 E C -0.772 175.993 176.600 0.276 0.000 1.027 200 E CA -0.601 55.988 56.400 0.315 0.000 0.838 200 E CB 0.880 30.859 29.700 0.466 0.000 1.066 200 E HN 0.423 nan 8.360 nan 0.000 0.401 201 V N 1.562 121.604 119.914 0.214 0.000 3.164 201 V HA 0.606 4.723 4.120 -0.003 0.000 0.313 201 V C -0.697 175.481 176.094 0.139 0.000 1.188 201 V CA -1.042 61.363 62.300 0.175 0.000 1.058 201 V CB 1.865 33.783 31.823 0.159 0.000 1.110 201 V HN 0.527 nan 8.190 nan 0.000 0.453 202 I N 1.986 122.619 120.570 0.106 0.000 2.410 202 I HA 0.496 4.664 4.170 -0.003 0.000 0.286 202 I C -0.440 175.698 176.117 0.035 0.000 1.009 202 I CA -0.504 60.849 61.300 0.090 0.000 1.111 202 I CB 1.426 39.485 38.000 0.099 0.000 1.262 202 I HN 0.596 nan 8.210 nan 0.000 0.443 203 I N 6.656 127.251 120.570 0.042 0.000 2.371 203 I HA 0.131 4.299 4.170 -0.003 0.000 0.290 203 I C 1.255 177.422 176.117 0.083 0.000 1.028 203 I CA -0.163 61.131 61.300 -0.009 0.000 1.345 203 I CB 1.524 39.493 38.000 -0.051 0.000 1.407 203 I HN 0.496 nan 8.210 nan 0.000 0.501 204 V N 2.919 122.853 119.914 0.033 0.000 3.661 204 V HA 0.411 4.529 4.120 -0.003 0.000 0.271 204 V C 0.543 176.677 176.094 0.067 0.000 1.315 204 V CA 0.080 62.426 62.300 0.077 0.000 1.072 204 V CB -0.071 31.770 31.823 0.031 0.000 0.830 204 V HN 0.858 nan 8.190 nan 0.000 0.443 205 R N -0.502 119.972 120.500 -0.043 0.000 2.664 205 R HA 0.662 5.000 4.340 -0.003 0.000 0.260 205 R C -2.494 173.632 176.300 -0.290 0.000 1.062 205 R CA -0.365 55.633 56.100 -0.170 0.000 0.902 205 R CB 2.577 32.557 30.300 -0.533 0.000 1.258 205 R HN 0.051 nan 8.270 nan 0.000 0.465 206 V N 2.706 122.410 119.914 -0.350 0.000 2.638 206 V HA 0.463 4.581 4.120 -0.003 0.000 0.306 206 V C -0.835 175.168 176.094 -0.152 0.000 1.052 206 V CA -0.725 61.383 62.300 -0.319 0.000 0.885 206 V CB 1.969 33.444 31.823 -0.581 0.000 0.999 206 V HN 0.776 nan 8.190 nan 0.000 0.424 207 E N 4.487 124.644 120.200 -0.072 0.000 2.256 207 E HA 0.624 4.972 4.350 -0.003 0.000 0.267 207 E C -1.428 175.149 176.600 -0.039 0.000 0.892 207 E CA -0.855 55.519 56.400 -0.044 0.000 0.775 207 E CB 2.698 32.400 29.700 0.004 0.000 1.207 207 E HN 0.390 nan 8.360 nan 0.000 0.420 208 I N 2.879 123.428 120.570 -0.035 0.000 2.382 208 I HA 0.198 4.366 4.170 -0.003 0.000 0.286 208 I C -0.086 176.033 176.117 0.004 0.000 1.002 208 I CA -0.764 60.523 61.300 -0.021 0.000 1.135 208 I CB 0.895 38.868 38.000 -0.045 0.000 1.288 208 I HN 0.584 nan 8.210 nan 0.000 0.448 209 N N 5.075 123.795 118.700 0.034 0.000 2.707 209 N HA -0.215 4.523 4.740 -0.003 0.000 0.253 209 N C 1.228 176.751 175.510 0.023 0.000 0.998 209 N CA 1.372 54.446 53.050 0.041 0.000 0.751 209 N CB -0.734 37.781 38.487 0.046 0.000 0.920 209 N HN 1.128 nan 8.380 nan 0.000 0.539 210 G N -1.516 107.294 108.800 0.016 0.000 2.184 210 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.264 210 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.264 210 G C -0.035 174.858 174.900 -0.011 0.000 0.975 210 G CA 0.770 45.875 45.100 0.008 0.000 0.642 210 G HN 0.681 nan 8.290 nan 0.000 0.536 211 Q N 1.254 121.044 119.800 -0.016 0.000 2.331 211 Q HA 0.519 4.857 4.340 -0.003 0.000 0.257 211 Q C -0.096 175.877 176.000 -0.044 0.000 0.957 211 Q CA -0.595 55.190 55.803 -0.029 0.000 0.923 211 Q CB 0.933 29.656 28.738 -0.024 0.000 1.212 211 Q HN 0.279 nan 8.270 nan 0.000 0.443 212 D N 3.131 123.495 120.400 -0.061 0.000 2.493 212 D HA -0.108 4.530 4.640 -0.003 0.000 0.240 212 D C 0.472 176.748 176.300 -0.041 0.000 1.142 212 D CA 0.095 54.050 54.000 -0.075 0.000 0.872 212 D CB 0.812 41.556 40.800 -0.093 0.000 1.173 212 D HN 0.644 nan 8.370 nan 0.000 0.467 213 L N 3.710 124.923 121.223 -0.017 0.000 2.291 213 L HA 0.023 4.361 4.340 -0.003 0.000 0.214 213 L C 1.237 178.126 176.870 0.033 0.000 1.120 213 L CA 1.155 56.006 54.840 0.019 0.000 0.799 213 L CB -0.581 41.517 42.059 0.064 0.000 0.925 213 L HN 0.687 nan 8.230 nan 0.000 0.446 214 K N -1.040 119.380 120.400 0.033 0.000 3.230 214 K HA -0.218 4.100 4.320 -0.003 0.000 0.285 214 K C -0.013 176.574 176.600 -0.022 0.000 1.196 214 K CA 0.626 56.910 56.287 -0.004 0.000 0.838 214 K CB -1.753 30.732 32.500 -0.024 0.000 1.262 214 K HN 0.344 nan 8.250 nan 0.000 0.492 215 M N 0.525 120.115 119.600 -0.016 0.000 2.359 215 M HA 0.150 4.628 4.480 -0.003 0.000 0.322 215 M C 0.518 176.661 176.300 -0.261 0.000 1.166 215 M CA -0.557 54.655 55.300 -0.147 0.000 1.067 215 M CB 0.633 33.109 32.600 -0.207 0.000 1.523 215 M HN 0.011 nan 8.290 nan 0.000 0.467 216 D N 1.242 121.490 120.400 -0.254 0.000 2.450 216 D HA -0.010 4.628 4.640 -0.003 0.000 0.247 216 D C 1.036 177.083 176.300 -0.421 0.000 1.162 216 D CA -0.122 53.733 54.000 -0.243 0.000 0.879 216 D CB 1.067 41.766 40.800 -0.169 0.000 1.163 216 D HN 0.890 nan 8.370 nan 0.000 0.472 217 c N 3.879 122.294 118.600 -0.308 0.000 2.419 217 c HA -0.030 4.538 4.570 -0.003 0.000 0.283 217 c C 2.078 176.055 174.090 -0.188 0.000 1.373 217 c CA -0.009 56.138 56.329 -0.303 0.000 1.781 217 c CB -0.673 41.848 42.510 0.018 0.000 1.886 217 c HN 0.622 nan 8.230 nan 0.000 0.520 218 K N 0.999 121.325 120.400 -0.124 0.000 2.211 218 K HA -0.116 4.202 4.320 -0.003 0.000 0.204 218 K C 2.129 178.719 176.600 -0.017 0.000 1.047 218 K CA 1.555 57.832 56.287 -0.017 0.000 0.935 218 K CB -0.175 32.323 32.500 -0.004 0.000 0.728 218 K HN 0.602 nan 8.250 nan 0.000 0.452 219 E N 0.233 120.328 120.200 -0.175 0.000 2.150 219 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 219 E C 1.864 178.474 176.600 0.016 0.000 0.985 219 E CA 1.181 57.512 56.400 -0.115 0.000 0.814 219 E CB -0.198 29.373 29.700 -0.216 0.000 0.752 219 E HN 0.548 nan 8.360 nan 0.000 0.466 220 Y N 0.961 121.294 120.300 0.055 0.000 2.333 220 Y HA -0.068 4.480 4.550 -0.003 0.000 0.290 220 Y C 1.485 177.419 175.900 0.056 0.000 1.144 220 Y CA 0.404 58.528 58.100 0.041 0.000 1.228 220 Y CB 0.114 38.581 38.460 0.012 0.000 0.985 220 Y HN 0.023 nan 8.280 nan 0.000 0.542 221 N N -1.177 117.655 118.700 0.220 0.000 2.282 221 N HA -0.003 4.735 4.740 -0.003 0.000 0.240 221 N C -1.169 174.445 175.510 0.174 0.000 1.182 221 N CA -0.059 53.099 53.050 0.179 0.000 0.874 221 N CB 0.297 38.896 38.487 0.187 0.000 1.126 221 N HN 0.199 nan 8.380 nan 0.000 0.516 222 Y N 3.009 123.319 120.300 0.017 0.000 2.367 222 Y HA 0.133 4.681 4.550 -0.004 0.000 0.342 222 Y C 0.854 176.680 175.900 -0.123 0.000 0.979 222 Y CA -0.906 57.140 58.100 -0.090 0.000 1.161 222 Y CB 0.670 39.079 38.460 -0.085 0.000 1.155 222 Y HN 0.024 nan 8.280 nan 0.000 0.503 223 D N 4.003 123.928 120.400 -0.792 0.000 2.369 223 D HA 0.082 4.720 4.640 -0.003 0.000 0.211 223 D C -0.503 175.652 176.300 -0.243 0.000 1.077 223 D CA 0.088 53.506 54.000 -0.969 0.000 0.842 223 D CB 0.231 40.284 40.800 -1.245 0.000 0.947 223 D HN 0.610 nan 8.370 nan 0.000 0.509 224 K N -1.669 118.665 120.400 -0.110 0.000 2.607 224 K HA 0.546 4.864 4.320 -0.003 0.000 0.287 224 K C -1.617 174.986 176.600 0.005 0.000 0.996 224 K CA -0.817 55.505 56.287 0.057 0.000 0.876 224 K CB 1.285 33.842 32.500 0.095 0.000 1.496 224 K HN -0.188 nan 8.250 nan 0.000 0.415 225 S N 1.224 116.959 115.700 0.059 0.000 2.519 225 S HA 0.653 5.121 4.470 -0.003 0.000 0.309 225 S C -0.473 174.151 174.600 0.040 0.000 1.100 225 S CA -0.844 57.376 58.200 0.034 0.000 1.059 225 S CB 0.525 63.766 63.200 0.069 0.000 1.008 225 S HN 0.581 nan 8.310 nan 0.000 0.478 226 I N -0.580 119.990 120.570 -0.000 0.000 3.042 226 I HA 0.807 4.975 4.170 -0.003 0.000 0.310 226 I C -1.332 174.850 176.117 0.108 0.000 1.117 226 I CA -1.260 60.069 61.300 0.047 0.000 1.003 226 I CB 1.889 39.831 38.000 -0.096 0.000 1.228 226 I HN 0.259 nan 8.210 nan 0.000 0.443 227 V N 2.624 122.667 119.914 0.215 0.000 2.347 227 V HA 0.425 4.543 4.120 -0.003 0.000 0.280 227 V C -1.018 175.233 176.094 0.262 0.000 1.021 227 V CA 0.029 62.472 62.300 0.238 0.000 0.847 227 V CB 1.001 32.982 31.823 0.263 0.000 0.990 227 V HN 0.760 nan 8.190 nan 0.000 0.444 228 D N 2.850 123.356 120.400 0.177 0.000 2.402 228 D HA 0.236 4.873 4.640 -0.003 0.000 0.252 228 D C 1.100 177.461 176.300 0.101 0.000 1.294 228 D CA -0.069 54.013 54.000 0.136 0.000 0.948 228 D CB 1.958 42.809 40.800 0.086 0.000 1.202 228 D HN 0.462 nan 8.370 nan 0.000 0.561 229 S N 1.476 117.224 115.700 0.079 0.000 2.469 229 S HA -0.028 4.440 4.470 -0.003 0.000 0.238 229 S C 1.709 176.338 174.600 0.048 0.000 0.998 229 S CA 0.688 58.919 58.200 0.052 0.000 0.957 229 S CB 0.001 63.191 63.200 -0.016 0.000 0.764 229 S HN 0.419 nan 8.310 nan 0.000 0.514 230 G N 0.250 109.054 108.800 0.007 0.000 3.371 230 G HA2 0.369 4.327 3.960 -0.003 0.000 0.248 230 G HA3 0.369 4.327 3.960 -0.003 0.000 0.248 230 G C -0.090 174.806 174.900 -0.006 0.000 1.161 230 G CA -0.219 44.859 45.100 -0.036 0.000 0.796 230 G HN 0.441 nan 8.290 nan 0.000 0.539 231 T N -0.216 114.357 114.554 0.032 0.000 2.841 231 T HA 0.363 4.710 4.350 -0.003 0.000 0.283 231 T C 1.306 176.041 174.700 0.058 0.000 1.000 231 T CA -0.367 61.755 62.100 0.036 0.000 0.977 231 T CB 2.016 70.899 68.868 0.025 0.000 0.979 231 T HN -0.018 nan 8.240 nan 0.000 0.446 232 T N 2.973 117.560 114.554 0.054 0.000 2.732 232 T HA -0.005 4.343 4.350 -0.003 0.000 0.261 232 T C 1.072 175.804 174.700 0.054 0.000 1.040 232 T CA 0.936 63.075 62.100 0.065 0.000 1.145 232 T CB -0.081 68.819 68.868 0.054 0.000 0.866 232 T HN 0.390 nan 8.240 nan 0.000 0.427 233 N N 0.994 119.710 118.700 0.026 0.000 2.434 233 N HA 0.374 5.112 4.740 -0.003 0.000 0.266 233 N C -0.767 174.746 175.510 0.005 0.000 1.223 233 N CA -0.773 52.278 53.050 0.001 0.000 0.972 233 N CB 0.276 38.745 38.487 -0.031 0.000 1.207 233 N HN 0.077 nan 8.380 nan 0.000 0.525 234 L N 1.316 122.530 121.223 -0.015 0.000 2.325 234 L HA 0.242 4.580 4.340 -0.003 0.000 0.284 234 L C -0.184 176.672 176.870 -0.022 0.000 1.089 234 L CA 0.188 55.020 54.840 -0.014 0.000 0.836 234 L CB -0.276 41.767 42.059 -0.028 0.000 1.184 234 L HN 0.340 nan 8.230 nan 0.000 0.444 235 R N 6.067 126.558 120.500 -0.014 0.000 2.393 235 R HA 0.704 5.042 4.340 -0.003 0.000 0.310 235 R C -1.209 175.093 176.300 0.003 0.000 0.968 235 R CA -0.744 55.342 56.100 -0.023 0.000 0.867 235 R CB 1.348 31.621 30.300 -0.044 0.000 1.124 235 R HN 0.598 nan 8.270 nan 0.000 0.450 236 L N 3.441 124.686 121.223 0.035 0.000 2.370 236 L HA 0.523 4.861 4.340 -0.003 0.000 0.266 236 L C -2.370 174.551 176.870 0.085 0.000 1.002 236 L CA -2.778 52.116 54.840 0.091 0.000 0.818 236 L CB 2.341 44.508 42.059 0.181 0.000 1.325 236 L HN 0.284 nan 8.230 nan 0.000 0.418 237 P HA 0.000 nan 4.420 nan 0.000 0.267 237 P C 0.173 177.557 177.300 0.140 0.000 1.200 237 P CA -0.146 63.011 63.100 0.096 0.000 0.772 237 P CB 0.738 32.515 31.700 0.129 0.000 0.855 238 K N 2.946 123.414 120.400 0.113 0.000 2.044 238 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 238 K C 1.507 178.222 176.600 0.192 0.000 1.049 238 K CA 1.867 58.245 56.287 0.151 0.000 0.927 238 K CB -0.144 32.415 32.500 0.099 0.000 0.713 238 K HN 0.256 nan 8.250 nan 0.000 0.443 239 K N -0.024 120.454 120.400 0.130 0.000 2.063 239 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 239 K C 2.011 178.675 176.600 0.106 0.000 1.048 239 K CA 1.621 57.964 56.287 0.094 0.000 0.928 239 K CB -0.031 32.497 32.500 0.047 0.000 0.713 239 K HN 0.035 nan 8.250 nan 0.000 0.442 240 V N 0.905 120.907 119.914 0.147 0.000 2.379 240 V HA -0.205 3.913 4.120 -0.003 0.000 0.245 240 V C 1.947 178.135 176.094 0.156 0.000 1.044 240 V CA 1.442 63.845 62.300 0.172 0.000 1.036 240 V CB -0.552 31.415 31.823 0.241 0.000 0.664 240 V HN 0.206 nan 8.190 nan 0.000 0.453 241 F N 1.580 121.564 119.950 0.056 0.000 2.091 241 F HA -0.220 4.305 4.527 -0.004 0.000 0.299 241 F C 2.386 178.212 175.800 0.044 0.000 1.103 241 F CA 2.223 60.254 58.000 0.051 0.000 1.228 241 F CB -0.305 38.730 39.000 0.058 0.000 0.984 241 F HN 0.210 nan 8.300 nan 0.000 0.477 242 E N 0.231 120.445 120.200 0.025 0.000 2.058 242 E HA -0.239 4.109 4.350 -0.003 0.000 0.194 242 E C 2.390 178.894 176.600 -0.159 0.000 0.997 242 E CA 1.199 57.545 56.400 -0.090 0.000 0.801 242 E CB -0.523 29.207 29.700 0.051 0.000 0.746 242 E HN 0.526 nan 8.360 nan 0.000 0.450 243 A N 1.402 124.174 122.820 -0.079 0.000 1.898 243 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 243 A C 2.382 179.890 177.584 -0.128 0.000 1.181 243 A CA 1.618 53.608 52.037 -0.078 0.000 0.620 243 A CB -0.590 18.402 19.000 -0.014 0.000 0.819 243 A HN 0.291 nan 8.150 nan 0.000 0.442 244 A N -0.563 122.174 122.820 -0.138 0.000 1.902 244 A HA -0.002 4.316 4.320 -0.003 0.000 0.217 244 A C 2.239 179.659 177.584 -0.273 0.000 1.181 244 A CA 1.800 53.736 52.037 -0.168 0.000 0.623 244 A CB -0.945 17.981 19.000 -0.124 0.000 0.818 244 A HN 0.370 nan 8.150 nan 0.000 0.443 245 V N 0.399 120.058 119.914 -0.424 0.000 2.295 245 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 245 V C 2.554 178.322 176.094 -0.544 0.000 1.049 245 V CA 2.374 64.339 62.300 -0.559 0.000 1.024 245 V CB -0.659 30.729 31.823 -0.725 0.000 0.648 245 V HN 0.709 nan 8.190 nan 0.000 0.447 246 K N -0.087 120.085 120.400 -0.379 0.000 2.044 246 K HA -0.257 4.061 4.320 -0.003 0.000 0.210 246 K C 2.464 178.908 176.600 -0.259 0.000 1.049 246 K CA 2.084 58.199 56.287 -0.287 0.000 0.927 246 K CB -0.341 32.051 32.500 -0.179 0.000 0.713 246 K HN 0.418 nan 8.250 nan 0.000 0.443 247 S N 0.306 115.874 115.700 -0.220 0.000 2.368 247 S HA -0.072 4.396 4.470 -0.003 0.000 0.224 247 S C 1.940 176.430 174.600 -0.182 0.000 1.029 247 S CA 1.061 59.163 58.200 -0.163 0.000 0.988 247 S CB -0.209 62.920 63.200 -0.118 0.000 0.838 247 S HN 0.359 nan 8.310 nan 0.000 0.462 248 I N 1.396 121.810 120.570 -0.259 0.000 2.252 248 I HA -0.156 4.012 4.170 -0.003 0.000 0.245 248 I C 2.609 178.532 176.117 -0.323 0.000 1.102 248 I CA 1.352 62.508 61.300 -0.239 0.000 1.385 248 I CB -0.331 37.511 38.000 -0.264 0.000 1.064 248 I HN 0.325 nan 8.210 nan 0.000 0.414 249 K N 1.393 121.414 120.400 -0.632 0.000 2.020 249 K HA -0.253 4.065 4.320 -0.003 0.000 0.212 249 K C 2.205 178.712 176.600 -0.154 0.000 1.050 249 K CA 1.839 57.799 56.287 -0.545 0.000 0.929 249 K CB -0.187 31.906 32.500 -0.678 0.000 0.714 249 K HN 0.307 nan 8.250 nan 0.000 0.443 250 A N 0.829 123.560 122.820 -0.149 0.000 1.902 250 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 250 A C 2.257 179.825 177.584 -0.026 0.000 1.181 250 A CA 1.932 53.929 52.037 -0.066 0.000 0.623 250 A CB -0.706 18.250 19.000 -0.074 0.000 0.818 250 A HN 0.513 nan 8.150 nan 0.000 0.443 251 A N -0.189 122.616 122.820 -0.026 0.000 2.119 251 A HA 0.125 4.443 4.320 -0.003 0.000 0.216 251 A C 1.939 179.549 177.584 0.044 0.000 1.152 251 A CA 1.567 53.612 52.037 0.014 0.000 0.708 251 A CB -0.482 18.534 19.000 0.026 0.000 0.805 251 A HN 0.995 nan 8.150 nan 0.000 0.460 252 S N -0.382 115.361 115.700 0.071 0.000 2.601 252 S HA 0.110 4.578 4.470 -0.003 0.000 0.244 252 S C 1.150 175.832 174.600 0.138 0.000 1.001 252 S CA 0.469 58.723 58.200 0.090 0.000 0.984 252 S CB -0.446 62.869 63.200 0.192 0.000 0.842 252 S HN 0.644 nan 8.310 nan 0.000 0.474 253 S N 0.815 116.567 115.700 0.087 0.000 2.547 253 S HA -0.102 4.365 4.470 -0.003 0.000 0.235 253 S C 1.532 176.153 174.600 0.034 0.000 0.980 253 S CA 0.980 59.228 58.200 0.080 0.000 0.941 253 S CB -1.231 61.995 63.200 0.042 0.000 0.763 253 S HN 0.539 nan 8.310 nan 0.000 0.532 254 T N 1.772 116.330 114.554 0.006 0.000 2.778 254 T HA -0.063 4.285 4.350 -0.003 0.000 0.269 254 T C 0.576 175.246 174.700 -0.050 0.000 1.050 254 T CA 1.344 63.426 62.100 -0.030 0.000 1.137 254 T CB -0.234 68.601 68.868 -0.056 0.000 0.860 254 T HN 0.651 nan 8.240 nan 0.000 0.468 255 E N 0.350 120.522 120.200 -0.046 0.000 2.343 255 E HA 0.376 4.723 4.350 -0.003 0.000 0.270 255 E C -0.915 175.550 176.600 -0.225 0.000 0.895 255 E CA -0.957 55.330 56.400 -0.189 0.000 0.767 255 E CB 1.715 31.230 29.700 -0.308 0.000 1.248 255 E HN 0.253 nan 8.360 nan 0.000 0.440 256 K N 1.806 121.986 120.400 -0.367 0.000 2.185 256 K HA 0.532 4.850 4.320 -0.003 0.000 0.269 256 K C -0.989 175.319 176.600 -0.486 0.000 0.987 256 K CA -0.498 55.663 56.287 -0.209 0.000 0.865 256 K CB 1.045 33.484 32.500 -0.102 0.000 1.090 256 K HN 0.232 nan 8.250 nan 0.000 0.450 257 F N 1.822 121.809 119.950 0.061 0.000 2.532 257 F HA 0.355 4.880 4.527 -0.003 0.000 0.321 257 F C -1.937 173.855 175.800 -0.014 0.000 1.089 257 F CA -2.544 55.395 58.000 -0.101 0.000 0.926 257 F CB 1.196 40.014 39.000 -0.303 0.000 1.168 257 F HN 0.447 nan 8.300 nan 0.000 0.459 258 P HA 0.048 nan 4.420 nan 0.000 0.267 258 P C 0.016 177.421 177.300 0.174 0.000 1.200 258 P CA 0.016 63.178 63.100 0.103 0.000 0.772 258 P CB 1.003 32.734 31.700 0.052 0.000 0.855 259 D N 1.917 122.453 120.400 0.225 0.000 2.178 259 D HA -0.096 4.542 4.640 -0.003 0.000 0.201 259 D C 2.131 178.592 176.300 0.268 0.000 0.980 259 D CA 1.668 55.866 54.000 0.330 0.000 0.842 259 D CB -0.671 40.281 40.800 0.252 0.000 0.948 259 D HN 0.608 nan 8.370 nan 0.000 0.472 260 G N 0.102 109.010 108.800 0.180 0.000 2.470 260 G HA2 -0.268 3.689 3.960 -0.003 0.000 0.220 260 G HA3 -0.268 3.689 3.960 -0.003 0.000 0.220 260 G C 1.384 176.369 174.900 0.142 0.000 1.121 260 G CA 0.102 45.296 45.100 0.156 0.000 0.766 260 G HN 0.219 nan 8.290 nan 0.000 0.553 261 F N 0.603 120.492 119.950 -0.102 0.000 2.102 261 F HA -0.040 4.485 4.527 -0.003 0.000 0.298 261 F C 2.184 177.844 175.800 -0.233 0.000 1.105 261 F CA 1.156 59.007 58.000 -0.249 0.000 1.239 261 F CB -0.353 38.342 39.000 -0.509 0.000 0.991 261 F HN 0.265 nan 8.300 nan 0.000 0.474 262 W N 0.276 121.523 121.300 -0.089 0.000 2.525 262 W HA -0.011 4.647 4.660 -0.003 0.000 0.259 262 W C 1.655 178.274 176.519 0.167 0.000 1.253 262 W CA 0.326 57.487 57.345 -0.308 0.000 1.262 262 W CB -0.459 28.846 29.460 -0.258 0.000 1.122 262 W HN -0.006 nan 8.180 nan 0.000 0.607 263 L N 0.212 121.637 121.223 0.336 0.000 2.607 263 L HA 0.351 4.689 4.340 -0.003 0.000 0.228 263 L C 1.874 178.862 176.870 0.197 0.000 1.123 263 L CA 0.539 55.572 54.840 0.322 0.000 0.890 263 L CB -0.661 41.545 42.059 0.246 0.000 1.103 263 L HN 0.208 nan 8.230 nan 0.000 0.468 264 G N 0.617 109.503 108.800 0.144 0.000 2.155 264 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.257 264 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.257 264 G C 0.671 175.621 174.900 0.084 0.000 0.983 264 G CA 0.607 45.761 45.100 0.089 0.000 0.676 264 G HN 0.527 nan 8.290 nan 0.000 0.528 265 E N -0.463 119.795 120.200 0.097 0.000 2.474 265 E HA 0.164 4.512 4.350 -0.003 0.000 0.194 265 E C 1.012 177.670 176.600 0.096 0.000 1.041 265 E CA 0.410 56.863 56.400 0.089 0.000 0.874 265 E CB 0.265 30.019 29.700 0.090 0.000 0.914 265 E HN 0.685 nan 8.360 nan 0.000 0.498 266 Q N 0.423 120.300 119.800 0.128 0.000 2.389 266 Q HA 0.489 4.827 4.340 -0.003 0.000 0.277 266 Q C -1.094 175.060 176.000 0.258 0.000 1.082 266 Q CA -0.537 55.359 55.803 0.154 0.000 0.810 266 Q CB 2.530 31.355 28.738 0.145 0.000 1.374 266 Q HN 0.014 nan 8.270 nan 0.000 0.422 267 L N 0.901 122.249 121.223 0.207 0.000 2.334 267 L HA 0.759 5.097 4.340 -0.003 0.000 0.272 267 L C -0.616 176.329 176.870 0.125 0.000 1.020 267 L CA -1.184 53.816 54.840 0.266 0.000 0.812 267 L CB 1.628 43.784 42.059 0.162 0.000 1.264 267 L HN 0.278 nan 8.230 nan 0.000 0.439 268 V N 0.117 120.078 119.914 0.077 0.000 2.604 268 V HA 0.469 4.587 4.120 -0.003 0.000 0.305 268 V C -0.501 175.489 176.094 -0.172 0.000 1.043 268 V CA -0.550 61.591 62.300 -0.266 0.000 0.888 268 V CB 1.947 33.380 31.823 -0.651 0.000 0.995 268 V HN 0.864 nan 8.190 nan 0.000 0.429 269 c N 3.403 121.811 118.600 -0.320 0.000 2.507 269 c HA 0.661 5.229 4.570 -0.003 0.000 0.319 269 c C -0.580 173.361 174.090 -0.248 0.000 1.208 269 c CA -0.983 55.285 56.329 -0.102 0.000 1.619 269 c CB 1.336 43.811 42.510 -0.058 0.000 2.230 269 c HN 0.869 nan 8.230 nan 0.000 0.492 270 W N 0.940 122.281 121.300 0.068 0.000 2.689 270 W HA 0.366 5.024 4.660 -0.004 0.000 0.340 270 W C -0.266 176.269 176.519 0.026 0.000 1.060 270 W CA -0.484 56.881 57.345 0.034 0.000 1.218 270 W CB 1.062 30.538 29.460 0.027 0.000 1.410 270 W HN 0.689 nan 8.180 nan 0.000 0.528 271 Q N 1.441 121.375 119.800 0.222 0.000 2.308 271 Q HA 0.129 4.467 4.340 -0.003 0.000 0.313 271 Q C 0.503 176.601 176.000 0.163 0.000 1.075 271 Q CA 0.199 56.088 55.803 0.143 0.000 0.995 271 Q CB 0.412 29.213 28.738 0.105 0.000 1.107 271 Q HN 0.395 nan 8.270 nan 0.000 0.380 272 A N 2.793 125.687 122.820 0.124 0.000 2.583 272 A HA 0.233 4.551 4.320 -0.003 0.000 0.249 272 A C 1.386 179.038 177.584 0.113 0.000 1.035 272 A CA 0.838 52.947 52.037 0.120 0.000 0.777 272 A CB -0.649 18.402 19.000 0.085 0.000 0.942 272 A HN 1.127 nan 8.150 nan 0.000 0.516 273 G N 1.651 110.529 108.800 0.129 0.000 2.176 273 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.253 273 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.253 273 G C 0.864 175.808 174.900 0.075 0.000 0.979 273 G CA 1.186 46.353 45.100 0.112 0.000 0.641 273 G HN 2.153 nan 8.290 nan 0.000 0.530 274 T N -1.529 113.059 114.554 0.057 0.000 3.054 274 T HA 0.380 4.728 4.350 -0.003 0.000 0.255 274 T C 0.917 175.500 174.700 -0.195 0.000 1.035 274 T CA 0.960 63.066 62.100 0.011 0.000 0.941 274 T CB 0.259 69.187 68.868 0.101 0.000 1.026 274 T HN 0.415 nan 8.240 nan 0.000 0.533 275 T N 5.901 120.202 114.554 -0.422 0.000 2.831 275 T HA 0.187 4.535 4.350 -0.003 0.000 0.291 275 T C -2.270 171.787 174.700 -1.072 0.000 0.981 275 T CA -0.648 60.740 62.100 -1.186 0.000 1.174 275 T CB 0.652 68.589 68.868 -1.552 0.000 0.929 275 T HN 0.239 nan 8.240 nan 0.000 0.532 276 P HA 0.143 nan 4.420 nan 0.000 0.225 276 P C 0.186 177.372 177.300 -0.189 0.000 1.813 276 P CA -0.448 62.424 63.100 -0.380 0.000 1.013 276 P CB -0.278 31.284 31.700 -0.231 0.000 1.961 277 W N 2.017 123.302 121.300 -0.025 0.000 2.325 277 W HA -0.249 4.409 4.660 -0.004 0.000 0.299 277 W C 2.198 178.808 176.519 0.151 0.000 1.215 277 W CA 1.106 58.498 57.345 0.078 0.000 1.244 277 W CB -1.163 28.281 29.460 -0.027 0.000 1.140 277 W HN 0.265 nan 8.180 nan 0.000 0.523 278 N N 2.049 120.909 118.700 0.266 0.000 2.348 278 N HA -0.198 4.540 4.740 -0.003 0.000 0.185 278 N C 1.365 176.914 175.510 0.065 0.000 1.019 278 N CA 1.975 55.109 53.050 0.139 0.000 0.880 278 N CB -1.282 37.224 38.487 0.031 0.000 0.965 278 N HN 0.480 nan 8.380 nan 0.000 0.437 279 I N -3.856 116.700 120.570 -0.023 0.000 3.059 279 I HA 0.211 4.378 4.170 -0.003 0.000 0.270 279 I C -0.130 175.878 176.117 -0.181 0.000 1.238 279 I CA -0.086 61.115 61.300 -0.165 0.000 1.478 279 I CB -0.275 37.545 38.000 -0.300 0.000 1.097 279 I HN -0.263 nan 8.210 nan 0.000 0.455 280 F N 3.458 123.502 119.950 0.157 0.000 2.385 280 F HA 0.551 5.076 4.527 -0.004 0.000 0.336 280 F C -2.000 173.936 175.800 0.226 0.000 1.100 280 F CA -2.790 55.347 58.000 0.228 0.000 1.116 280 F CB 0.224 39.370 39.000 0.242 0.000 1.166 280 F HN -0.151 nan 8.300 nan 0.000 0.511 281 P HA 0.210 nan 4.420 nan 0.000 0.276 281 P C -0.820 176.695 177.300 0.360 0.000 1.244 281 P CA -0.337 62.943 63.100 0.299 0.000 0.801 281 P CB 1.403 33.223 31.700 0.201 0.000 1.006 282 V N -0.450 119.604 119.914 0.232 0.000 2.785 282 V HA 0.494 4.612 4.120 -0.003 0.000 0.300 282 V C 0.101 176.285 176.094 0.151 0.000 1.062 282 V CA -0.581 61.848 62.300 0.215 0.000 1.029 282 V CB 0.393 32.295 31.823 0.132 0.000 1.024 282 V HN 0.286 nan 8.190 nan 0.000 0.477 283 I N 2.959 123.610 120.570 0.135 0.000 2.406 283 I HA 0.462 4.630 4.170 -0.003 0.000 0.290 283 I C 0.018 176.133 176.117 -0.005 0.000 0.999 283 I CA -0.154 61.162 61.300 0.028 0.000 1.124 283 I CB 1.990 39.970 38.000 -0.033 0.000 1.289 283 I HN 0.691 nan 8.210 nan 0.000 0.441 284 S N 7.031 122.704 115.700 -0.046 0.000 2.449 284 S HA 0.604 5.072 4.470 -0.003 0.000 0.310 284 S C -0.400 174.115 174.600 -0.141 0.000 1.096 284 S CA -0.616 57.513 58.200 -0.118 0.000 1.095 284 S CB 1.104 64.222 63.200 -0.136 0.000 1.007 284 S HN 0.352 nan 8.310 nan 0.000 0.474 285 L N 3.857 124.931 121.223 -0.249 0.000 2.280 285 L HA 0.466 4.804 4.340 -0.003 0.000 0.287 285 L C -1.190 175.441 176.870 -0.399 0.000 1.023 285 L CA -0.763 53.912 54.840 -0.275 0.000 0.819 285 L CB 0.509 42.384 42.059 -0.306 0.000 1.212 285 L HN 0.605 nan 8.230 nan 0.000 0.420 286 Y N 4.073 124.119 120.300 -0.422 0.000 2.327 286 Y HA 0.478 5.026 4.550 -0.003 0.000 0.336 286 Y C 0.124 175.740 175.900 -0.472 0.000 1.035 286 Y CA -0.308 57.517 58.100 -0.457 0.000 1.165 286 Y CB 1.006 39.253 38.460 -0.354 0.000 1.181 286 Y HN 0.367 nan 8.280 nan 0.000 0.494 287 L N 4.243 125.104 121.223 -0.604 0.000 2.334 287 L HA 0.486 4.824 4.340 -0.003 0.000 0.273 287 L C 0.057 176.724 176.870 -0.338 0.000 1.013 287 L CA -1.092 53.421 54.840 -0.545 0.000 0.816 287 L CB 1.756 43.311 42.059 -0.840 0.000 1.278 287 L HN 0.615 nan 8.230 nan 0.000 0.431 288 M N 1.473 121.023 119.600 -0.082 0.000 2.251 288 M HA 0.201 4.679 4.480 -0.003 0.000 0.343 288 M C 0.476 176.892 176.300 0.195 0.000 1.245 288 M CA 0.442 55.780 55.300 0.063 0.000 1.061 288 M CB 0.680 33.333 32.600 0.089 0.000 1.723 288 M HN 0.731 nan 8.290 nan 0.000 0.449 289 G N 3.068 112.028 108.800 0.266 0.000 2.583 289 G HA2 0.259 4.216 3.960 -0.003 0.000 0.280 289 G HA3 0.259 4.216 3.960 -0.003 0.000 0.280 289 G C -0.034 175.031 174.900 0.275 0.000 1.376 289 G CA -0.387 44.954 45.100 0.402 0.000 1.043 289 G HN 0.870 nan 8.290 nan 0.000 0.538 290 E N -1.636 118.714 120.200 0.249 0.000 2.447 290 E HA 0.133 4.481 4.350 -0.003 0.000 0.195 290 E C 0.058 176.727 176.600 0.116 0.000 1.028 290 E CA 0.057 56.551 56.400 0.158 0.000 0.876 290 E CB 0.824 30.596 29.700 0.120 0.000 0.885 290 E HN 0.036 nan 8.360 nan 0.000 0.500 291 V N 1.462 121.455 119.914 0.133 0.000 2.667 291 V HA 0.112 4.230 4.120 -0.003 0.000 0.308 291 V C 0.274 176.429 176.094 0.102 0.000 1.048 291 V CA -0.713 61.647 62.300 0.101 0.000 0.928 291 V CB 1.937 33.817 31.823 0.095 0.000 1.004 291 V HN 0.034 nan 8.190 nan 0.000 0.444 292 T N 4.995 119.595 114.554 0.076 0.000 2.867 292 T HA -0.041 4.307 4.350 -0.003 0.000 0.290 292 T C 0.954 175.701 174.700 0.078 0.000 1.025 292 T CA 0.822 62.964 62.100 0.069 0.000 1.146 292 T CB -0.360 68.539 68.868 0.051 0.000 1.024 292 T HN 0.862 nan 8.240 nan 0.000 0.519 293 N N 0.412 119.159 118.700 0.078 0.000 2.732 293 N HA -0.161 4.577 4.740 -0.003 0.000 0.250 293 N C -0.026 175.550 175.510 0.109 0.000 1.097 293 N CA 1.033 54.131 53.050 0.081 0.000 0.812 293 N CB -0.548 37.978 38.487 0.065 0.000 1.148 293 N HN 0.771 nan 8.380 nan 0.000 0.572 294 Q N 1.080 120.961 119.800 0.135 0.000 2.282 294 Q HA 0.544 4.882 4.340 -0.003 0.000 0.260 294 Q C -0.341 175.793 176.000 0.224 0.000 0.964 294 Q CA -0.179 55.732 55.803 0.181 0.000 0.880 294 Q CB 1.605 30.457 28.738 0.190 0.000 1.286 294 Q HN 0.320 nan 8.270 nan 0.000 0.445 295 S N 2.822 118.680 115.700 0.264 0.000 2.704 295 S HA 0.882 5.349 4.470 -0.003 0.000 0.296 295 S C -0.652 174.157 174.600 0.348 0.000 1.138 295 S CA -0.700 57.661 58.200 0.269 0.000 0.875 295 S CB 1.293 64.619 63.200 0.211 0.000 1.151 295 S HN 0.582 nan 8.310 nan 0.000 0.500 296 F N -1.367 118.614 119.950 0.051 0.000 2.664 296 F HA 0.865 5.390 4.527 -0.004 0.000 0.317 296 F C -0.732 174.866 175.800 -0.336 0.000 1.108 296 F CA -1.327 56.561 58.000 -0.187 0.000 0.957 296 F CB 1.415 40.089 39.000 -0.542 0.000 1.365 296 F HN 0.933 nan 8.300 nan 0.000 0.475 297 R N 2.199 122.432 120.500 -0.446 0.000 2.740 297 R HA 0.821 5.159 4.340 -0.003 0.000 0.282 297 R C -1.423 174.583 176.300 -0.490 0.000 0.969 297 R CA -0.898 54.711 56.100 -0.820 0.000 0.918 297 R CB 2.408 31.861 30.300 -1.412 0.000 1.175 297 R HN 0.989 nan 8.270 nan 0.000 0.464 298 I N -0.579 119.657 120.570 -0.557 0.000 2.412 298 I HA 0.507 4.675 4.170 -0.003 0.000 0.296 298 I C -0.976 175.020 176.117 -0.203 0.000 0.987 298 I CA -0.738 60.299 61.300 -0.438 0.000 1.180 298 I CB 2.413 39.871 38.000 -0.903 0.000 1.340 298 I HN 0.503 nan 8.210 nan 0.000 0.455 299 T N 7.041 121.629 114.554 0.056 0.000 2.792 299 T HA 0.613 4.960 4.350 -0.003 0.000 0.280 299 T C -0.217 174.607 174.700 0.208 0.000 0.990 299 T CA -0.264 61.883 62.100 0.078 0.000 0.960 299 T CB 1.327 70.217 68.868 0.036 0.000 0.939 299 T HN 0.423 nan 8.240 nan 0.000 0.439 300 I N 3.689 124.355 120.570 0.160 0.000 2.354 300 I HA 0.411 4.579 4.170 -0.003 0.000 0.292 300 I C -0.111 176.104 176.117 0.163 0.000 0.989 300 I CA -0.778 60.628 61.300 0.177 0.000 1.188 300 I CB 1.217 39.338 38.000 0.202 0.000 1.342 300 I HN 0.341 nan 8.210 nan 0.000 0.457 301 L N 7.413 128.662 121.223 0.043 0.000 2.399 301 L HA 0.382 4.720 4.340 -0.003 0.000 0.265 301 L C -1.233 175.490 176.870 -0.244 0.000 1.089 301 L CA -1.574 53.241 54.840 -0.042 0.000 0.802 301 L CB 0.733 42.699 42.059 -0.156 0.000 1.180 301 L HN 0.383 nan 8.230 nan 0.000 0.454 302 P HA -0.183 nan 4.420 nan 0.000 0.219 302 P C 0.961 177.867 177.300 -0.657 0.000 1.146 302 P CA 1.202 63.730 63.100 -0.953 0.000 0.808 302 P CB 0.250 31.759 31.700 -0.318 0.000 0.779 303 Q N -0.327 119.065 119.800 -0.680 0.000 2.297 303 Q HA -0.162 4.176 4.340 -0.003 0.000 0.208 303 Q C 2.380 178.149 176.000 -0.385 0.000 0.981 303 Q CA 1.511 56.811 55.803 -0.837 0.000 0.876 303 Q CB -0.561 27.604 28.738 -0.955 0.000 0.921 303 Q HN 0.467 nan 8.270 nan 0.000 0.446 304 Q N -1.313 118.311 119.800 -0.294 0.000 2.134 304 Q HA -0.077 4.261 4.340 -0.003 0.000 0.195 304 Q C 1.388 177.374 176.000 -0.022 0.000 0.958 304 Q CA 1.112 56.847 55.803 -0.114 0.000 0.840 304 Q CB 0.072 28.782 28.738 -0.048 0.000 0.918 304 Q HN 0.679 nan 8.270 nan 0.000 0.467 305 Y N -1.028 119.257 120.300 -0.025 0.000 2.511 305 Y HA 0.331 4.879 4.550 -0.003 0.000 0.279 305 Y C 0.093 175.984 175.900 -0.016 0.000 1.157 305 Y CA -0.171 57.898 58.100 -0.052 0.000 1.300 305 Y CB -0.025 38.389 38.460 -0.077 0.000 1.052 305 Y HN -0.164 nan 8.280 nan 0.000 0.529 306 L N 3.447 124.636 121.223 -0.058 0.000 2.277 306 L HA 0.440 4.778 4.340 -0.003 0.000 0.284 306 L C 0.032 177.063 176.870 0.269 0.000 1.028 306 L CA -0.582 54.324 54.840 0.109 0.000 0.835 306 L CB 1.184 43.176 42.059 -0.112 0.000 1.215 306 L HN 0.120 nan 8.230 nan 0.000 0.425 307 R N 6.121 126.810 120.500 0.316 0.000 2.229 307 R HA 0.404 4.742 4.340 -0.003 0.000 0.328 307 R C -2.467 174.033 176.300 0.334 0.000 1.009 307 R CA -1.597 54.672 56.100 0.282 0.000 0.864 307 R CB 1.412 31.805 30.300 0.155 0.000 1.085 307 R HN 0.228 nan 8.270 nan 0.000 0.453 308 P HA -0.003 nan 4.420 nan 0.000 0.268 308 P C -0.296 176.989 177.300 -0.025 0.000 1.204 308 P CA -0.103 62.961 63.100 -0.061 0.000 0.768 308 P CB 1.125 32.799 31.700 -0.043 0.000 0.842 316 Q N 0.471 120.280 119.800 0.015 0.000 2.403 316 Q HA 0.222 4.560 4.340 -0.003 0.000 0.203 316 Q C -0.800 175.223 176.000 0.038 0.000 0.932 316 Q CA 0.579 56.398 55.803 0.026 0.000 0.945 316 Q CB 0.153 28.904 28.738 0.022 0.000 1.045 316 Q HN 0.327 nan 8.270 nan 0.000 0.511 317 D N 0.583 121.001 120.400 0.030 0.000 2.498 317 D HA 0.189 4.827 4.640 -0.003 0.000 0.247 317 D C -1.108 175.213 176.300 0.036 0.000 1.070 317 D CA -0.390 53.635 54.000 0.043 0.000 0.842 317 D CB 1.809 42.617 40.800 0.014 0.000 1.361 317 D HN -0.073 nan 8.370 nan 0.000 0.484 318 D N 1.337 121.785 120.400 0.081 0.000 2.392 318 D HA 0.232 4.870 4.640 -0.003 0.000 0.228 318 D C -0.342 175.910 176.300 -0.079 0.000 1.074 318 D CA -0.134 53.861 54.000 -0.008 0.000 0.838 318 D CB 0.915 41.781 40.800 0.109 0.000 1.067 318 D HN 0.166 nan 8.370 nan 0.000 0.511 319 c N 2.952 121.424 118.600 -0.214 0.000 2.350 319 c HA 0.496 5.064 4.570 -0.003 0.000 0.348 319 c C -0.296 173.616 174.090 -0.296 0.000 1.260 319 c CA -0.637 55.617 56.329 -0.124 0.000 1.966 319 c CB -0.729 41.753 42.510 -0.046 0.000 2.380 319 c HN 0.490 nan 8.230 nan 0.000 0.535 320 Y N 0.897 121.353 120.300 0.260 0.000 2.499 320 Y HA 0.535 5.082 4.550 -0.004 0.000 0.347 320 Y C 0.122 176.228 175.900 0.343 0.000 0.987 320 Y CA -0.717 57.565 58.100 0.303 0.000 1.044 320 Y CB 1.321 40.008 38.460 0.379 0.000 1.245 320 Y HN 0.546 nan 8.280 nan 0.000 0.461 321 K N 2.320 122.960 120.400 0.400 0.000 2.221 321 K HA 0.414 4.732 4.320 -0.003 0.000 0.258 321 K C -1.328 175.386 176.600 0.191 0.000 0.944 321 K CA -0.751 55.689 56.287 0.256 0.000 0.823 321 K CB 0.913 33.503 32.500 0.150 0.000 1.113 321 K HN 0.577 nan 8.250 nan 0.000 0.431 322 F N 3.427 123.208 119.950 -0.282 0.000 2.541 322 F HA 0.230 4.755 4.527 -0.004 0.000 0.378 322 F C 0.279 176.063 175.800 -0.027 0.000 1.068 322 F CA -0.089 57.740 58.000 -0.284 0.000 1.199 322 F CB 0.766 39.358 39.000 -0.680 0.000 1.091 322 F HN 0.643 nan 8.300 nan 0.000 0.555 323 A N 7.784 130.426 122.820 -0.297 0.000 2.610 323 A HA 0.409 4.727 4.320 -0.003 0.000 0.286 323 A C 0.029 177.419 177.584 -0.323 0.000 1.306 323 A CA -0.269 51.651 52.037 -0.195 0.000 0.942 323 A CB -0.955 18.027 19.000 -0.030 0.000 1.112 323 A HN 0.616 nan 8.150 nan 0.000 0.527 324 I N 1.305 121.443 120.570 -0.719 0.000 2.406 324 I HA 0.437 4.605 4.170 -0.003 0.000 0.290 324 I C 0.165 176.246 176.117 -0.059 0.000 0.999 324 I CA -0.320 60.721 61.300 -0.431 0.000 1.124 324 I CB 2.119 39.776 38.000 -0.570 0.000 1.289 324 I HN 0.318 nan 8.210 nan 0.000 0.441 325 S N 4.347 120.048 115.700 0.003 0.000 2.671 325 S HA 0.474 4.942 4.470 -0.003 0.000 0.277 325 S C -0.983 173.376 174.600 -0.403 0.000 1.165 325 S CA -0.922 57.165 58.200 -0.189 0.000 0.822 325 S CB 1.959 65.075 63.200 -0.140 0.000 1.150 325 S HN 0.630 nan 8.310 nan 0.000 0.479 326 Q N 0.287 119.682 119.800 -0.675 0.000 2.259 326 Q HA 0.619 4.957 4.340 -0.003 0.000 0.246 326 Q C -0.826 175.042 176.000 -0.219 0.000 0.920 326 Q CA -0.368 55.126 55.803 -0.514 0.000 0.895 326 Q CB 1.326 29.706 28.738 -0.596 0.000 1.220 326 Q HN 0.786 nan 8.270 nan 0.000 0.439 327 S N 0.483 116.109 115.700 -0.124 0.000 2.549 327 S HA 0.362 4.830 4.470 -0.003 0.000 0.280 327 S C -0.159 174.405 174.600 -0.060 0.000 1.109 327 S CA -0.223 57.927 58.200 -0.083 0.000 0.905 327 S CB 1.571 64.728 63.200 -0.072 0.000 1.081 327 S HN 0.697 nan 8.310 nan 0.000 0.477 328 S N 1.059 116.723 115.700 -0.060 0.000 2.539 328 S HA 0.129 4.597 4.470 -0.003 0.000 0.221 328 S C 0.813 175.354 174.600 -0.099 0.000 0.987 328 S CA 0.455 58.623 58.200 -0.053 0.000 0.929 328 S CB -0.231 62.950 63.200 -0.032 0.000 0.832 328 S HN 0.926 nan 8.310 nan 0.000 0.492 329 T N -1.664 112.817 114.554 -0.122 0.000 3.296 329 T HA 0.626 4.974 4.350 -0.003 0.000 0.285 329 T C 0.856 175.428 174.700 -0.214 0.000 1.014 329 T CA 0.039 62.035 62.100 -0.173 0.000 0.920 329 T CB -0.026 68.753 68.868 -0.149 0.000 1.143 329 T HN 1.195 nan 8.240 nan 0.000 0.522 330 G N 1.100 109.787 108.800 -0.187 0.000 2.631 330 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.504 330 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.504 330 G C -0.474 174.375 174.900 -0.085 0.000 1.306 330 G CA -0.653 44.356 45.100 -0.152 0.000 0.897 330 G HN 0.488 nan 8.290 nan 0.000 0.520 331 T N 0.101 114.628 114.554 -0.044 0.000 2.869 331 T HA 0.513 4.861 4.350 -0.003 0.000 0.295 331 T C 0.287 174.960 174.700 -0.044 0.000 0.987 331 T CA 0.112 62.202 62.100 -0.017 0.000 1.109 331 T CB 1.387 70.267 68.868 0.020 0.000 0.932 331 T HN 1.148 nan 8.240 nan 0.000 0.518 332 V N 4.862 124.756 119.914 -0.033 0.000 2.443 332 V HA 0.322 4.439 4.120 -0.003 0.000 0.293 332 V C -0.054 176.046 176.094 0.010 0.000 1.021 332 V CA -0.732 61.553 62.300 -0.025 0.000 0.848 332 V CB 1.419 33.218 31.823 -0.040 0.000 0.998 332 V HN 0.901 nan 8.190 nan 0.000 0.424 333 M N 4.586 124.209 119.600 0.039 0.000 2.497 333 M HA 0.382 4.860 4.480 -0.003 0.000 0.336 333 M C 0.973 177.330 176.300 0.095 0.000 1.378 333 M CA 0.206 55.546 55.300 0.066 0.000 1.375 333 M CB 0.470 33.122 32.600 0.087 0.000 1.337 333 M HN 0.808 nan 8.290 nan 0.000 0.461 334 G N 1.025 109.872 108.800 0.078 0.000 2.510 334 G HA2 0.501 4.459 3.960 -0.003 0.000 0.280 334 G HA3 0.501 4.459 3.960 -0.003 0.000 0.280 334 G C 0.866 175.835 174.900 0.115 0.000 1.386 334 G CA -0.048 45.104 45.100 0.087 0.000 1.047 334 G HN 0.715 nan 8.290 nan 0.000 0.527 335 A N -1.104 121.789 122.820 0.121 0.000 1.940 335 A HA -0.045 4.273 4.320 -0.003 0.000 0.219 335 A C 2.550 180.219 177.584 0.141 0.000 1.176 335 A CA 2.909 55.037 52.037 0.151 0.000 0.631 335 A CB -0.930 18.213 19.000 0.238 0.000 0.814 335 A HN 1.328 nan 8.150 nan 0.000 0.446 336 V N -2.470 117.515 119.914 0.119 0.000 2.626 336 V HA -0.142 3.976 4.120 -0.003 0.000 0.252 336 V C 2.023 178.184 176.094 0.111 0.000 1.067 336 V CA 1.485 63.845 62.300 0.100 0.000 1.081 336 V CB -0.827 31.044 31.823 0.080 0.000 0.686 336 V HN 0.375 nan 8.190 nan 0.000 0.468 337 I N 0.227 120.884 120.570 0.145 0.000 2.277 337 I HA -0.067 4.101 4.170 -0.003 0.000 0.243 337 I C 2.659 178.980 176.117 0.340 0.000 1.094 337 I CA 1.808 63.242 61.300 0.223 0.000 1.393 337 I CB -1.046 37.062 38.000 0.180 0.000 1.078 337 I HN 0.314 nan 8.210 nan 0.000 0.417 338 M N 0.010 119.772 119.600 0.270 0.000 2.279 338 M HA -0.180 4.298 4.480 -0.003 0.000 0.264 338 M C 1.950 178.350 176.300 0.168 0.000 1.062 338 M CA 1.372 56.841 55.300 0.283 0.000 1.099 338 M CB -0.531 32.163 32.600 0.158 0.000 1.394 338 M HN 0.208 nan 8.290 nan 0.000 0.426 339 E N 0.375 120.616 120.200 0.068 0.000 2.209 339 E HA -0.147 4.201 4.350 -0.003 0.000 0.196 339 E C 2.071 178.574 176.600 -0.161 0.000 0.993 339 E CA 0.983 57.369 56.400 -0.024 0.000 0.819 339 E CB -0.284 29.424 29.700 0.014 0.000 0.745 339 E HN 0.650 nan 8.360 nan 0.000 0.477 340 G N -0.118 108.463 108.800 -0.365 0.000 2.509 340 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.218 340 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.218 340 G C 0.229 174.507 174.900 -1.037 0.000 1.124 340 G CA 0.347 44.869 45.100 -0.963 0.000 0.776 340 G HN 0.038 nan 8.290 nan 0.000 0.547 341 F N -3.016 116.987 119.950 0.088 0.000 2.626 341 F HA 0.464 4.990 4.527 -0.003 0.000 0.311 341 F C -0.959 174.914 175.800 0.121 0.000 1.088 341 F CA -1.693 56.381 58.000 0.124 0.000 0.949 341 F CB 1.487 40.610 39.000 0.206 0.000 1.322 341 F HN -0.123 nan 8.300 nan 0.000 0.461 342 Y N 2.358 122.748 120.300 0.150 0.000 2.350 342 Y HA 0.638 5.186 4.550 -0.003 0.000 0.340 342 Y C -0.944 174.853 175.900 -0.172 0.000 1.006 342 Y CA -1.293 56.799 58.100 -0.014 0.000 1.166 342 Y CB 0.777 39.225 38.460 -0.020 0.000 1.168 342 Y HN 0.295 nan 8.280 nan 0.000 0.502 343 V N 7.410 127.023 119.914 -0.501 0.000 2.384 343 V HA 0.370 4.488 4.120 -0.003 0.000 0.287 343 V C -0.683 174.868 176.094 -0.905 0.000 1.020 343 V CA -1.015 60.804 62.300 -0.801 0.000 0.850 343 V CB 1.395 32.810 31.823 -0.681 0.000 0.987 343 V HN 0.537 nan 8.190 nan 0.000 0.436 344 V N 5.586 124.899 119.914 -1.002 0.000 2.347 344 V HA 0.415 4.533 4.120 -0.003 0.000 0.280 344 V C -0.401 175.209 176.094 -0.806 0.000 1.021 344 V CA -0.312 61.532 62.300 -0.760 0.000 0.847 344 V CB 1.021 32.511 31.823 -0.555 0.000 0.990 344 V HN 0.716 nan 8.190 nan 0.000 0.444 345 F N 2.977 122.409 119.950 -0.864 0.000 2.451 345 F HA 0.273 4.798 4.527 -0.004 0.000 0.356 345 F C 0.794 176.227 175.800 -0.612 0.000 1.178 345 F CA -0.402 57.027 58.000 -0.951 0.000 1.210 345 F CB 0.434 38.321 39.000 -1.856 0.000 1.504 345 F HN 0.435 nan 8.300 nan 0.000 0.598 346 D N 3.034 123.312 120.400 -0.203 0.000 2.558 346 D HA 0.115 4.753 4.640 -0.003 0.000 0.221 346 D C 1.380 177.696 176.300 0.026 0.000 1.143 346 D CA 0.014 53.967 54.000 -0.079 0.000 1.010 346 D CB 0.266 41.023 40.800 -0.071 0.000 1.068 346 D HN 0.425 nan 8.370 nan 0.000 0.511 347 R N 1.639 122.189 120.500 0.084 0.000 2.096 347 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 347 R C 2.106 178.514 176.300 0.180 0.000 1.127 347 R CA 1.449 57.688 56.100 0.233 0.000 0.968 347 R CB -0.074 30.396 30.300 0.283 0.000 0.861 347 R HN 0.373 nan 8.270 nan 0.000 0.440 348 A N 1.149 124.045 122.820 0.126 0.000 1.940 348 A HA -0.155 4.162 4.320 -0.003 0.000 0.219 348 A C 1.735 179.347 177.584 0.047 0.000 1.176 348 A CA 1.336 53.428 52.037 0.091 0.000 0.631 348 A CB -0.186 18.859 19.000 0.075 0.000 0.814 348 A HN 0.227 nan 8.150 nan 0.000 0.446 349 R N -1.295 119.211 120.500 0.011 0.000 2.507 349 R HA 0.209 4.546 4.340 -0.003 0.000 0.298 349 R C -0.521 175.775 176.300 -0.007 0.000 0.999 349 R CA -0.105 55.977 56.100 -0.030 0.000 1.082 349 R CB 0.162 30.393 30.300 -0.114 0.000 1.246 349 R HN 0.420 nan 8.270 nan 0.000 0.553 350 K N 1.676 122.108 120.400 0.054 0.000 3.257 350 K HA -0.247 4.071 4.320 -0.003 0.000 0.270 350 K C -0.695 175.958 176.600 0.089 0.000 0.984 350 K CA 0.985 57.327 56.287 0.091 0.000 0.739 350 K CB -1.200 31.333 32.500 0.056 0.000 1.351 350 K HN 0.467 nan 8.250 nan 0.000 0.463 351 R N -0.764 119.785 120.500 0.081 0.000 2.710 351 R HA 0.658 4.996 4.340 -0.003 0.000 0.270 351 R C -1.119 175.230 176.300 0.082 0.000 1.021 351 R CA -1.132 55.028 56.100 0.100 0.000 0.889 351 R CB 1.309 31.633 30.300 0.041 0.000 1.243 351 R HN 0.054 nan 8.270 nan 0.000 0.464 352 I N 1.137 121.758 120.570 0.085 0.000 2.433 352 I HA 0.468 4.635 4.170 -0.003 0.000 0.292 352 I C 0.135 176.147 176.117 -0.176 0.000 1.001 352 I CA -0.862 60.311 61.300 -0.211 0.000 1.119 352 I CB 2.309 40.076 38.000 -0.388 0.000 1.289 352 I HN 0.866 nan 8.210 nan 0.000 0.438 353 G N 5.196 113.667 108.800 -0.548 0.000 2.389 353 G HA2 0.716 4.674 3.960 -0.003 0.000 0.328 353 G HA3 0.716 4.674 3.960 -0.003 0.000 0.328 353 G C -1.309 173.045 174.900 -0.909 0.000 1.133 353 G CA -0.241 44.281 45.100 -0.962 0.000 0.891 353 G HN 0.325 nan 8.290 nan 0.000 0.485 354 F N 0.551 120.172 119.950 -0.549 0.000 2.529 354 F HA 0.726 5.250 4.527 -0.004 0.000 0.320 354 F C 0.447 176.093 175.800 -0.257 0.000 1.118 354 F CA -0.522 57.265 58.000 -0.355 0.000 0.915 354 F CB 2.678 41.499 39.000 -0.298 0.000 1.161 354 F HN 0.710 nan 8.300 nan 0.000 0.445 355 A N 1.582 124.437 122.820 0.058 0.000 2.566 355 A HA 0.780 5.097 4.320 -0.003 0.000 0.292 355 A C -1.359 176.467 177.584 0.405 0.000 1.112 355 A CA -0.863 51.277 52.037 0.172 0.000 0.707 355 A CB 1.177 20.138 19.000 -0.064 0.000 1.302 355 A HN 0.447 nan 8.150 nan 0.000 0.409 356 V N 1.728 121.875 119.914 0.389 0.000 2.540 356 V HA 0.208 4.326 4.120 -0.003 0.000 0.297 356 V C 1.202 177.440 176.094 0.240 0.000 1.024 356 V CA 0.407 62.896 62.300 0.315 0.000 1.105 356 V CB 0.968 32.919 31.823 0.212 0.000 0.938 356 V HN 0.910 nan 8.190 nan 0.000 0.482 357 S N 4.176 119.957 115.700 0.135 0.000 2.564 357 S HA 0.341 4.809 4.470 -0.003 0.000 0.278 357 S C 1.352 175.966 174.600 0.024 0.000 1.333 357 S CA -0.089 58.164 58.200 0.088 0.000 1.048 357 S CB 1.229 64.437 63.200 0.015 0.000 0.900 357 S HN 0.987 nan 8.310 nan 0.000 0.505 358 A N 3.439 126.258 122.820 -0.003 0.000 2.121 358 A HA 0.093 4.411 4.320 -0.003 0.000 0.218 358 A C 1.300 178.856 177.584 -0.047 0.000 1.154 358 A CA 0.961 52.974 52.037 -0.040 0.000 0.679 358 A CB -1.295 17.660 19.000 -0.075 0.000 0.795 358 A HN 1.042 nan 8.150 nan 0.000 0.458 366 R N 0.066 120.654 120.500 0.147 0.000 2.771 366 R HA 0.716 5.054 4.340 -0.003 0.000 0.274 366 R C -0.958 175.348 176.300 0.010 0.000 0.987 366 R CA -0.574 55.576 56.100 0.082 0.000 0.908 366 R CB 2.477 32.834 30.300 0.094 0.000 1.213 366 R HN -0.087 nan 8.270 nan 0.000 0.468 367 T N 0.037 114.595 114.554 0.006 0.000 2.900 367 T HA 0.613 4.961 4.350 -0.003 0.000 0.295 367 T C -0.716 173.975 174.700 -0.015 0.000 1.044 367 T CA -0.465 61.619 62.100 -0.027 0.000 0.995 367 T CB 1.499 70.357 68.868 -0.017 0.000 1.072 367 T HN 0.678 nan 8.240 nan 0.000 0.473 368 A N 2.208 124.990 122.820 -0.063 0.000 2.520 368 A HA 0.669 4.987 4.320 -0.003 0.000 0.235 368 A C 0.497 178.124 177.584 0.072 0.000 1.065 368 A CA 0.229 52.239 52.037 -0.047 0.000 0.764 368 A CB -0.463 18.367 19.000 -0.284 0.000 1.002 368 A HN 1.464 nan 8.150 nan 0.000 0.502 369 A N 1.033 123.976 122.820 0.204 0.000 2.556 369 A HA 0.681 4.999 4.320 -0.003 0.000 0.294 369 A C -1.128 176.607 177.584 0.251 0.000 1.091 369 A CA -0.450 51.706 52.037 0.199 0.000 0.704 369 A CB 1.587 20.648 19.000 0.101 0.000 1.300 369 A HN 1.382 nan 8.150 nan 0.000 0.406 370 V N 1.482 121.497 119.914 0.168 0.000 2.482 370 V HA 0.551 4.669 4.120 -0.003 0.000 0.295 370 V C -0.542 175.486 176.094 -0.110 0.000 1.026 370 V CA -0.311 62.006 62.300 0.028 0.000 0.856 370 V CB 1.260 33.160 31.823 0.127 0.000 1.001 370 V HN 0.959 nan 8.190 nan 0.000 0.424 371 E N 2.274 122.302 120.200 -0.286 0.000 2.340 371 E HA 0.854 5.202 4.350 -0.003 0.000 0.273 371 E C -0.043 176.162 176.600 -0.658 0.000 0.891 371 E CA -0.597 55.607 56.400 -0.327 0.000 0.757 371 E CB 2.881 32.558 29.700 -0.038 0.000 1.231 371 E HN 0.921 nan 8.360 nan 0.000 0.439 372 G N 1.551 109.804 108.800 -0.913 0.000 2.342 372 G HA2 0.402 4.360 3.960 -0.003 0.000 0.297 372 G HA3 0.402 4.360 3.960 -0.003 0.000 0.297 372 G C -2.937 171.626 174.900 -0.562 0.000 1.313 372 G CA -0.761 43.651 45.100 -1.147 0.000 0.830 372 G HN 0.380 nan 8.290 nan 0.000 0.506 373 P HA 0.752 nan 4.420 nan 0.000 0.281 373 P C -1.399 175.555 177.300 -0.577 0.000 1.264 373 P CA -0.499 62.431 63.100 -0.284 0.000 0.824 373 P CB 1.248 33.022 31.700 0.123 0.000 1.092 374 F N -1.198 118.788 119.950 0.059 0.000 2.579 374 F HA 0.393 4.917 4.527 -0.004 0.000 0.324 374 F C 0.163 176.014 175.800 0.086 0.000 1.058 374 F CA -1.129 56.923 58.000 0.086 0.000 0.944 374 F CB 1.757 40.850 39.000 0.155 0.000 1.245 374 F HN -0.088 nan 8.300 nan 0.000 0.477 375 V N 1.474 121.538 119.914 0.249 0.000 2.364 375 V HA 0.428 4.546 4.120 -0.003 0.000 0.272 375 V C -0.477 175.692 176.094 0.125 0.000 1.036 375 V CA -0.248 62.143 62.300 0.152 0.000 0.880 375 V CB 1.056 32.941 31.823 0.104 0.000 0.991 375 V HN 0.800 nan 8.190 nan 0.000 0.460 376 T N 6.649 121.264 114.554 0.102 0.000 2.890 376 T HA 0.561 4.909 4.350 -0.003 0.000 0.295 376 T C -0.357 174.371 174.700 0.045 0.000 0.993 376 T CA -0.411 61.720 62.100 0.052 0.000 0.979 376 T CB 0.946 69.841 68.868 0.044 0.000 0.967 376 T HN 0.313 nan 8.240 nan 0.000 0.441 377 L N 2.275 123.514 121.223 0.026 0.000 2.421 377 L HA 0.450 4.787 4.340 -0.003 0.000 0.263 377 L C 0.289 177.170 176.870 0.018 0.000 1.122 377 L CA -0.710 54.145 54.840 0.025 0.000 0.804 377 L CB 0.333 42.403 42.059 0.018 0.000 1.150 377 L HN 0.630 nan 8.230 nan 0.000 0.457 378 D N 1.135 121.548 120.400 0.021 0.000 2.772 378 D HA -0.211 4.427 4.640 -0.003 0.000 0.233 378 D C 1.037 177.351 176.300 0.023 0.000 1.143 378 D CA 0.823 54.833 54.000 0.017 0.000 0.700 378 D CB -0.560 40.244 40.800 0.007 0.000 1.076 378 D HN 0.600 nan 8.370 nan 0.000 0.430 379 M N -0.429 119.192 119.600 0.034 0.000 2.296 379 M HA -0.132 4.346 4.480 -0.003 0.000 0.265 379 M C 1.936 178.264 176.300 0.047 0.000 1.064 379 M CA 1.093 56.419 55.300 0.044 0.000 1.109 379 M CB -0.003 32.630 32.600 0.057 0.000 1.396 379 M HN 0.013 nan 8.290 nan 0.000 0.430 380 E N 0.663 120.888 120.200 0.041 0.000 2.160 380 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 380 E C 1.139 177.759 176.600 0.034 0.000 0.991 380 E CA 1.166 57.588 56.400 0.038 0.000 0.810 380 E CB -0.522 29.195 29.700 0.028 0.000 0.742 380 E HN 0.527 nan 8.360 nan 0.000 0.466 381 D N -0.009 120.407 120.400 0.026 0.000 2.378 381 D HA -0.063 4.575 4.640 -0.003 0.000 0.222 381 D C 1.420 177.738 176.300 0.031 0.000 0.980 381 D CA 0.354 54.366 54.000 0.020 0.000 0.907 381 D CB -0.306 40.498 40.800 0.007 0.000 0.899 381 D HN 0.196 nan 8.370 nan 0.000 0.527 382 c N 0.307 118.935 118.600 0.047 0.000 2.514 382 c HA 0.269 4.837 4.570 -0.003 0.000 0.271 382 c C 1.566 175.719 174.090 0.104 0.000 1.399 382 c CA -0.314 56.055 56.329 0.066 0.000 1.765 382 c CB -0.823 41.735 42.510 0.080 0.000 1.893 382 c HN 0.215 nan 8.230 nan 0.000 0.531 383 G N -1.053 107.810 108.800 0.105 0.000 2.377 383 G HA2 0.442 4.400 3.960 -0.003 0.000 0.299 383 G HA3 0.442 4.400 3.960 -0.003 0.000 0.299 383 G C -1.047 173.958 174.900 0.174 0.000 1.150 383 G CA -0.085 45.101 45.100 0.144 0.000 0.847 383 G HN 0.371 nan 8.290 nan 0.000 0.501 384 Y N 2.878 123.248 120.300 0.118 0.000 2.377 384 Y HA 0.279 4.827 4.550 -0.002 0.000 0.330 384 Y C 0.273 176.230 175.900 0.094 0.000 1.108 384 Y CA -0.563 57.620 58.100 0.138 0.000 1.308 384 Y CB 0.481 39.062 38.460 0.200 0.000 1.216 384 Y HN 0.456 nan 8.280 nan 0.000 0.518 385 N N 0.000 118.327 118.700 -0.621 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 385 N CA 0.000 52.771 53.050 -0.466 0.000 0.885 385 N CB 0.000 38.340 38.487 -0.245 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667