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 2nw8_1_A DATA FIRST_RESID 19 DATA SEQUENCE EGRLTYGGYL RLDQLLSAQQ PLSEPAHHDE MLFIIQHQTS ELWLKLLAHE DATA SEQUENCE LRAAIVHLQR DEVWQCRKVL ARSKQVLRQL TEQWSVLETL TPSEYMGFRD DATA SEQUENCE VLGPSSGFQS LQYRYIEFLL GNKNPQMLQV FAYDPAGQAR LREVLEAPSL DATA SEQUENCE YEEFLRYLAR FGHAIPQQYQ ARDWTAAHVA DDTLRPVFER IYENTDRYWR DATA SEQUENCE EYSLCEDLVD VETQFQLWRF RHMRTVMRVI GFKRGTGGSS GVGFLQQALA DATA SEQUENCE LTFFPELFDV RTSVGV 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.611 176.600 0.018 0.000 1.382 19 E CA 0.000 56.411 56.400 0.018 0.000 0.976 19 E CB 0.000 29.718 29.700 0.030 0.000 0.812 20 G N 0.513 109.327 108.800 0.023 0.000 2.636 20 G HA2 0.031 3.991 3.960 0.001 0.000 0.246 20 G HA3 0.031 3.991 3.960 0.001 0.000 0.246 20 G C 0.509 175.434 174.900 0.041 0.000 1.216 20 G CA -0.237 44.878 45.100 0.025 0.000 0.854 20 G HN 0.291 nan 8.290 nan 0.000 0.572 21 R N 0.166 120.696 120.500 0.049 0.000 2.339 21 R HA 0.053 4.394 4.340 0.001 0.000 0.199 21 R C 1.827 178.205 176.300 0.130 0.000 1.018 21 R CA 0.228 56.385 56.100 0.094 0.000 1.036 21 R CB -0.420 29.935 30.300 0.091 0.000 0.899 21 R HN 0.486 nan 8.270 nan 0.000 0.473 22 L N 0.442 121.706 121.223 0.067 0.000 2.585 22 L HA 0.068 4.408 4.340 0.001 0.000 0.226 22 L C 0.876 177.769 176.870 0.038 0.000 1.113 22 L CA 0.142 55.000 54.840 0.030 0.000 0.876 22 L CB -0.003 42.062 42.059 0.010 0.000 1.072 22 L HN 0.073 nan 8.230 nan 0.000 0.468 23 T N -4.763 109.833 114.554 0.070 0.000 2.881 23 T HA 0.058 4.409 4.350 0.001 0.000 0.278 23 T C 0.837 175.624 174.700 0.145 0.000 0.982 23 T CA -0.425 61.731 62.100 0.094 0.000 0.989 23 T CB 1.213 70.131 68.868 0.084 0.000 1.058 23 T HN 0.099 nan 8.240 nan 0.000 0.529 24 Y N 1.689 122.015 120.300 0.044 0.000 2.097 24 Y HA 0.023 4.574 4.550 0.001 0.000 0.282 24 Y C 2.531 178.480 175.900 0.083 0.000 1.152 24 Y CA 2.271 60.411 58.100 0.066 0.000 1.136 24 Y CB -0.913 37.567 38.460 0.034 0.000 0.975 24 Y HN 0.804 nan 8.280 nan 0.000 0.498 25 G N -0.951 107.935 108.800 0.143 0.000 2.422 25 G HA2 -0.160 3.801 3.960 0.001 0.000 0.218 25 G HA3 -0.160 3.801 3.960 0.001 0.000 0.218 25 G C 1.783 176.667 174.900 -0.027 0.000 1.140 25 G CA 0.639 45.753 45.100 0.023 0.000 0.775 25 G HN 0.613 nan 8.290 nan 0.000 0.545 26 G N -0.216 108.597 108.800 0.022 0.000 2.394 26 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 26 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 26 G C 1.604 176.508 174.900 0.005 0.000 1.165 26 G CA 0.982 46.089 45.100 0.012 0.000 0.784 26 G HN 0.385 nan 8.290 nan 0.000 0.535 27 Y N 1.239 121.482 120.300 -0.095 0.000 2.145 27 Y HA 0.026 4.577 4.550 0.001 0.000 0.286 27 Y C 2.261 178.071 175.900 -0.150 0.000 1.145 27 Y CA 1.256 59.291 58.100 -0.109 0.000 1.148 27 Y CB -0.211 38.184 38.460 -0.108 0.000 0.981 27 Y HN 0.082 nan 8.280 nan 0.000 0.507 28 L N 0.544 121.589 121.223 -0.297 0.000 2.599 28 L HA 0.014 4.355 4.340 0.001 0.000 0.230 28 L C 0.291 176.990 176.870 -0.285 0.000 1.141 28 L CA 0.244 54.847 54.840 -0.394 0.000 0.877 28 L CB -0.263 41.559 42.059 -0.396 0.000 1.009 28 L HN 0.078 nan 8.230 nan 0.000 0.447 29 R N 0.014 120.387 120.500 -0.212 0.000 3.322 29 R HA -0.197 4.143 4.340 0.001 0.000 0.253 29 R C 0.905 177.131 176.300 -0.124 0.000 0.987 29 R CA 0.403 56.414 56.100 -0.148 0.000 0.666 29 R CB -2.578 27.627 30.300 -0.159 0.000 1.072 29 R HN 0.431 nan 8.270 nan 0.000 0.447 30 L N -0.664 120.493 121.223 -0.110 0.000 2.141 30 L HA -0.168 4.173 4.340 0.001 0.000 0.209 30 L C 1.697 178.537 176.870 -0.050 0.000 1.094 30 L CA 1.490 56.283 54.840 -0.078 0.000 0.763 30 L CB -0.238 41.793 42.059 -0.047 0.000 0.908 30 L HN 0.103 nan 8.230 nan 0.000 0.437 31 D N -0.207 120.169 120.400 -0.040 0.000 2.149 31 D HA -0.242 4.399 4.640 0.001 0.000 0.198 31 D C 2.158 178.436 176.300 -0.037 0.000 0.990 31 D CA 1.185 55.168 54.000 -0.029 0.000 0.839 31 D CB 0.016 40.803 40.800 -0.023 0.000 0.948 31 D HN 0.399 nan 8.370 nan 0.000 0.460 32 Q N -0.370 119.400 119.800 -0.051 0.000 2.123 32 Q HA -0.045 4.295 4.340 0.001 0.000 0.196 32 Q C 2.189 178.153 176.000 -0.060 0.000 0.958 32 Q CA 0.351 56.121 55.803 -0.054 0.000 0.841 32 Q CB -0.054 28.646 28.738 -0.064 0.000 0.915 32 Q HN 0.187 nan 8.270 nan 0.000 0.455 33 L N 0.568 121.745 121.223 -0.075 0.000 2.027 33 L HA -0.084 4.257 4.340 0.001 0.000 0.206 33 L C 1.718 178.550 176.870 -0.063 0.000 1.074 33 L CA 1.460 56.251 54.840 -0.082 0.000 0.745 33 L CB -0.066 41.929 42.059 -0.107 0.000 0.898 33 L HN 0.266 nan 8.230 nan 0.000 0.433 34 L N -0.745 120.447 121.223 -0.051 0.000 2.627 34 L HA 0.099 4.440 4.340 0.001 0.000 0.232 34 L C 1.299 178.152 176.870 -0.028 0.000 1.150 34 L CA 0.602 55.421 54.840 -0.036 0.000 0.917 34 L CB -0.553 41.492 42.059 -0.024 0.000 1.104 34 L HN 0.416 nan 8.230 nan 0.000 0.445 35 S N -2.087 113.595 115.700 -0.030 0.000 2.650 35 S HA 0.267 4.737 4.470 0.001 0.000 0.240 35 S C 1.244 175.830 174.600 -0.024 0.000 1.007 35 S CA 0.150 58.336 58.200 -0.023 0.000 0.984 35 S CB 0.732 63.919 63.200 -0.021 0.000 0.910 35 S HN 0.191 nan 8.310 nan 0.000 0.509 36 A N 0.552 123.354 122.820 -0.030 0.000 2.345 36 A HA 0.424 4.745 4.320 0.001 0.000 0.225 36 A C 0.344 177.914 177.584 -0.023 0.000 1.243 36 A CA -0.163 51.858 52.037 -0.028 0.000 0.875 36 A CB -0.071 18.907 19.000 -0.037 0.000 0.929 36 A HN 0.440 nan 8.150 nan 0.000 0.502 37 Q N 0.907 120.693 119.800 -0.023 0.000 2.430 37 Q HA 0.441 4.782 4.340 0.001 0.000 0.245 37 Q C -0.990 174.999 176.000 -0.017 0.000 1.021 37 Q CA 0.397 56.188 55.803 -0.021 0.000 0.867 37 Q CB 0.936 29.658 28.738 -0.026 0.000 1.210 37 Q HN 0.502 nan 8.270 nan 0.000 0.487 38 Q N 2.899 122.692 119.800 -0.012 0.000 2.674 38 Q HA 0.368 4.709 4.340 0.001 0.000 0.249 38 Q C -2.306 173.688 176.000 -0.009 0.000 1.011 38 Q CA -1.877 53.920 55.803 -0.010 0.000 0.734 38 Q CB 1.160 29.894 28.738 -0.006 0.000 1.201 38 Q HN 0.353 nan 8.270 nan 0.000 0.498 39 P HA -0.007 nan 4.420 nan 0.000 0.267 39 P C 0.026 177.314 177.300 -0.019 0.000 1.200 39 P CA 0.116 63.194 63.100 -0.037 0.000 0.772 39 P CB 0.926 32.584 31.700 -0.070 0.000 0.855 40 L N 0.092 121.308 121.223 -0.012 0.000 2.515 40 L HA 0.058 4.398 4.340 0.001 0.000 0.223 40 L C 0.998 177.872 176.870 0.007 0.000 1.079 40 L CA 0.147 54.988 54.840 0.003 0.000 0.857 40 L CB -0.317 41.750 42.059 0.014 0.000 1.050 40 L HN 0.410 nan 8.230 nan 0.000 0.476 41 S N 0.802 116.506 115.700 0.007 0.000 2.563 41 S HA 0.091 4.562 4.470 0.001 0.000 0.284 41 S C -0.091 174.528 174.600 0.031 0.000 1.331 41 S CA -0.135 58.087 58.200 0.038 0.000 1.047 41 S CB 0.698 63.942 63.200 0.074 0.000 0.859 41 S HN 0.233 nan 8.310 nan 0.000 0.514 42 E N 2.232 122.454 120.200 0.037 0.000 2.302 42 E HA 0.355 4.706 4.350 0.001 0.000 0.263 42 E C -2.129 174.489 176.600 0.031 0.000 0.897 42 E CA -1.505 54.911 56.400 0.026 0.000 0.809 42 E CB 1.277 30.986 29.700 0.015 0.000 1.270 42 E HN 0.724 nan 8.360 nan 0.000 0.410 43 P HA 0.181 nan 4.420 nan 0.000 0.273 43 P C -0.569 176.751 177.300 0.034 0.000 1.250 43 P CA -0.583 62.530 63.100 0.022 0.000 0.793 43 P CB 0.579 32.286 31.700 0.012 0.000 1.011 44 A N 1.563 124.395 122.820 0.020 0.000 2.515 44 A HA 0.007 4.327 4.320 0.001 0.000 0.263 44 A C 0.647 178.253 177.584 0.036 0.000 1.096 44 A CA 0.023 52.071 52.037 0.017 0.000 0.769 44 A CB -0.851 18.149 19.000 0.000 0.000 1.040 44 A HN 0.667 nan 8.150 nan 0.000 0.505 45 H N 2.184 121.224 119.070 -0.050 0.000 2.722 45 H HA 0.051 4.607 4.556 0.001 0.000 0.328 45 H C 1.234 176.527 175.328 -0.059 0.000 1.067 45 H CA 0.449 56.485 56.048 -0.021 0.000 1.447 45 H CB 0.548 30.309 29.762 -0.003 0.000 1.469 45 H HN 0.979 nan 8.280 nan 0.000 0.544 46 H N 3.729 122.737 119.070 -0.105 0.000 2.390 46 H HA -0.139 4.418 4.556 0.001 0.000 0.298 46 H C 0.805 176.195 175.328 0.104 0.000 1.106 46 H CA 2.304 58.349 56.048 -0.005 0.000 1.297 46 H CB 0.435 30.167 29.762 -0.050 0.000 1.375 46 H HN 0.656 nan 8.280 nan 0.000 0.509 47 D N -0.379 120.183 120.400 0.271 0.000 2.340 47 D HA -0.076 4.565 4.640 0.001 0.000 0.220 47 D C 1.666 177.840 176.300 -0.210 0.000 1.039 47 D CA 0.381 54.448 54.000 0.113 0.000 0.866 47 D CB 0.029 41.096 40.800 0.445 0.000 0.913 47 D HN 0.660 nan 8.370 nan 0.000 0.523 48 E N 0.402 120.260 120.200 -0.570 0.000 2.152 48 E HA -0.162 4.189 4.350 0.001 0.000 0.192 48 E C 1.933 178.388 176.600 -0.242 0.000 0.983 48 E CA 0.452 56.351 56.400 -0.835 0.000 0.818 48 E CB 0.119 29.322 29.700 -0.829 0.000 0.758 48 E HN -0.038 nan 8.360 nan 0.000 0.467 49 M N 0.689 120.176 119.600 -0.188 0.000 2.117 49 M HA -0.114 4.366 4.480 0.001 0.000 0.262 49 M C 2.021 178.299 176.300 -0.036 0.000 1.065 49 M CA 1.148 56.386 55.300 -0.102 0.000 1.114 49 M CB -0.441 32.078 32.600 -0.134 0.000 1.361 49 M HN 0.327 nan 8.290 nan 0.000 0.408 50 L N -0.312 120.894 121.223 -0.028 0.000 2.012 50 L HA -0.156 4.185 4.340 0.001 0.000 0.210 50 L C 2.134 179.083 176.870 0.131 0.000 1.073 50 L CA 1.971 56.836 54.840 0.042 0.000 0.748 50 L CB -1.359 40.743 42.059 0.071 0.000 0.891 50 L HN 0.401 nan 8.230 nan 0.000 0.431 51 F N 0.131 120.119 119.950 0.062 0.000 2.091 51 F HA -0.257 4.270 4.527 0.001 0.000 0.299 51 F C 2.189 178.122 175.800 0.222 0.000 1.103 51 F CA 2.163 60.284 58.000 0.200 0.000 1.228 51 F CB -0.286 38.903 39.000 0.314 0.000 0.984 51 F HN 0.122 nan 8.300 nan 0.000 0.477 52 I N -0.175 120.491 120.570 0.160 0.000 2.163 52 I HA -0.309 3.862 4.170 0.001 0.000 0.240 52 I C 2.381 178.500 176.117 0.004 0.000 1.081 52 I CA 1.480 62.802 61.300 0.038 0.000 1.353 52 I CB -0.498 37.525 38.000 0.038 0.000 1.054 52 I HN 0.095 nan 8.210 nan 0.000 0.407 53 I N 0.328 120.895 120.570 -0.005 0.000 2.361 53 I HA -0.303 3.868 4.170 0.001 0.000 0.251 53 I C 2.624 178.703 176.117 -0.063 0.000 1.133 53 I CA 1.123 62.402 61.300 -0.035 0.000 1.413 53 I CB -0.297 37.683 38.000 -0.033 0.000 1.073 53 I HN 0.298 nan 8.210 nan 0.000 0.424 54 Q N 0.710 120.462 119.800 -0.081 0.000 2.096 54 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 54 Q C 2.011 177.844 176.000 -0.278 0.000 0.982 54 Q CA 2.016 57.701 55.803 -0.196 0.000 0.850 54 Q CB -0.171 28.419 28.738 -0.248 0.000 0.901 54 Q HN 0.553 nan 8.270 nan 0.000 0.422 55 H N -0.791 118.129 119.070 -0.251 0.000 2.363 55 H HA 0.038 4.594 4.556 0.001 0.000 0.301 55 H C 1.964 177.207 175.328 -0.141 0.000 1.074 55 H CA 1.560 57.478 56.048 -0.217 0.000 1.354 55 H CB 0.155 29.762 29.762 -0.259 0.000 1.397 55 H HN 0.369 nan 8.280 nan 0.000 0.516 56 Q N -0.218 119.578 119.800 -0.007 0.000 2.119 56 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 56 Q C 2.299 178.235 176.000 -0.106 0.000 0.972 56 Q CA 1.866 57.639 55.803 -0.051 0.000 0.847 56 Q CB -0.052 28.651 28.738 -0.059 0.000 0.903 56 Q HN 0.628 nan 8.270 nan 0.000 0.433 57 T N -1.531 112.950 114.554 -0.122 0.000 2.777 57 T HA -0.088 4.263 4.350 0.001 0.000 0.266 57 T C 2.141 176.762 174.700 -0.132 0.000 1.040 57 T CA 1.412 63.402 62.100 -0.184 0.000 1.141 57 T CB -0.337 68.462 68.868 -0.115 0.000 0.868 57 T HN 0.024 nan 8.240 nan 0.000 0.444 58 S N 1.301 116.972 115.700 -0.049 0.000 2.370 58 S HA -0.106 4.364 4.470 0.001 0.000 0.226 58 S C 2.175 176.793 174.600 0.030 0.000 1.033 58 S CA 1.093 59.310 58.200 0.028 0.000 1.011 58 S CB -0.388 62.765 63.200 -0.078 0.000 0.852 58 S HN 0.498 nan 8.310 nan 0.000 0.457 59 E N 1.121 121.312 120.200 -0.015 0.000 2.110 59 E HA -0.057 4.294 4.350 0.001 0.000 0.193 59 E C 2.085 178.655 176.600 -0.049 0.000 0.988 59 E CA 0.638 57.033 56.400 -0.009 0.000 0.804 59 E CB -0.362 29.332 29.700 -0.009 0.000 0.745 59 E HN 0.475 nan 8.360 nan 0.000 0.458 60 L N -1.095 120.048 121.223 -0.133 0.000 2.056 60 L HA -0.135 4.206 4.340 0.001 0.000 0.207 60 L C 2.433 179.212 176.870 -0.151 0.000 1.078 60 L CA 1.189 55.895 54.840 -0.222 0.000 0.749 60 L CB -0.476 41.345 42.059 -0.396 0.000 0.901 60 L HN 0.221 nan 8.230 nan 0.000 0.433 61 W N 0.016 121.279 121.300 -0.061 0.000 2.363 61 W HA -0.169 4.492 4.660 0.001 0.000 0.296 61 W C 2.407 178.896 176.519 -0.050 0.000 1.212 61 W CA 0.162 57.475 57.345 -0.053 0.000 1.260 61 W CB -0.165 29.260 29.460 -0.059 0.000 1.131 61 W HN 0.052 nan 8.180 nan 0.000 0.530 62 L N 0.465 121.789 121.223 0.169 0.000 2.083 62 L HA -0.227 4.114 4.340 0.001 0.000 0.209 62 L C 2.476 179.381 176.870 0.059 0.000 1.083 62 L CA 1.383 56.275 54.840 0.085 0.000 0.752 62 L CB -0.765 41.329 42.059 0.058 0.000 0.899 62 L HN -0.016 nan 8.230 nan 0.000 0.433 63 K N 0.366 120.778 120.400 0.019 0.000 2.057 63 K HA -0.227 4.093 4.320 0.001 0.000 0.207 63 K C 2.145 178.760 176.600 0.025 0.000 1.049 63 K CA 1.280 57.550 56.287 -0.029 0.000 0.931 63 K CB -0.078 32.370 32.500 -0.085 0.000 0.714 63 K HN 0.072 nan 8.250 nan 0.000 0.440 64 L N 1.190 122.457 121.223 0.072 0.000 2.056 64 L HA -0.096 4.245 4.340 0.001 0.000 0.207 64 L C 2.056 179.032 176.870 0.176 0.000 1.078 64 L CA 1.285 56.206 54.840 0.136 0.000 0.749 64 L CB -0.641 41.550 42.059 0.220 0.000 0.901 64 L HN 0.279 nan 8.230 nan 0.000 0.433 65 L N 0.001 121.316 121.223 0.152 0.000 2.042 65 L HA -0.140 4.200 4.340 0.001 0.000 0.210 65 L C 2.504 179.438 176.870 0.105 0.000 1.076 65 L CA 2.179 57.086 54.840 0.111 0.000 0.749 65 L CB -1.162 40.945 42.059 0.080 0.000 0.893 65 L HN 0.297 nan 8.230 nan 0.000 0.432 66 A N -1.510 121.379 122.820 0.115 0.000 1.902 66 A HA -0.303 4.018 4.320 0.001 0.000 0.217 66 A C 2.279 179.946 177.584 0.138 0.000 1.181 66 A CA 1.767 53.895 52.037 0.153 0.000 0.623 66 A CB -1.064 18.002 19.000 0.110 0.000 0.818 66 A HN 0.734 nan 8.150 nan 0.000 0.443 67 H N -0.078 119.003 119.070 0.019 0.000 2.319 67 H HA -0.110 4.447 4.556 0.001 0.000 0.299 67 H C 1.958 177.297 175.328 0.019 0.000 1.092 67 H CA 2.057 58.108 56.048 0.006 0.000 1.302 67 H CB 0.089 29.848 29.762 -0.005 0.000 1.373 67 H HN 0.413 nan 8.280 nan 0.000 0.497 68 E N 0.428 120.657 120.200 0.049 0.000 2.046 68 E HA -0.106 4.245 4.350 0.001 0.000 0.190 68 E C 2.653 179.229 176.600 -0.040 0.000 0.982 68 E CA 0.816 57.205 56.400 -0.017 0.000 0.800 68 E CB -0.344 29.390 29.700 0.056 0.000 0.756 68 E HN 0.519 nan 8.360 nan 0.000 0.449 69 L N 0.387 121.607 121.223 -0.004 0.000 2.079 69 L HA -0.178 4.162 4.340 0.001 0.000 0.210 69 L C 2.657 179.501 176.870 -0.044 0.000 1.081 69 L CA 1.100 55.928 54.840 -0.021 0.000 0.752 69 L CB -0.310 41.746 42.059 -0.005 0.000 0.896 69 L HN 0.029 nan 8.230 nan 0.000 0.433 70 R N -0.163 120.316 120.500 -0.036 0.000 2.096 70 R HA -0.128 4.213 4.340 0.001 0.000 0.235 70 R C 2.410 178.631 176.300 -0.133 0.000 1.127 70 R CA 1.471 57.536 56.100 -0.059 0.000 0.968 70 R CB -0.462 29.823 30.300 -0.025 0.000 0.861 70 R HN 0.367 nan 8.270 nan 0.000 0.440 71 A N 0.354 123.067 122.820 -0.178 0.000 1.930 71 A HA -0.033 4.288 4.320 0.001 0.000 0.217 71 A C 2.270 179.745 177.584 -0.182 0.000 1.175 71 A CA 1.469 53.362 52.037 -0.240 0.000 0.627 71 A CB -0.671 18.198 19.000 -0.218 0.000 0.815 71 A HN 0.391 nan 8.150 nan 0.000 0.443 72 A N 0.091 122.872 122.820 -0.066 0.000 1.902 72 A HA -0.092 4.228 4.320 0.001 0.000 0.217 72 A C 2.101 179.646 177.584 -0.064 0.000 1.181 72 A CA 1.509 53.535 52.037 -0.019 0.000 0.623 72 A CB -0.577 18.393 19.000 -0.051 0.000 0.818 72 A HN 0.496 nan 8.150 nan 0.000 0.443 73 I N -0.455 120.058 120.570 -0.095 0.000 2.179 73 I HA -0.217 3.954 4.170 0.001 0.000 0.242 73 I C 2.338 178.387 176.117 -0.114 0.000 1.088 73 I CA 1.173 62.415 61.300 -0.097 0.000 1.357 73 I CB -0.296 37.644 38.000 -0.100 0.000 1.051 73 I HN 0.160 nan 8.210 nan 0.000 0.409 74 V N 0.379 120.188 119.914 -0.174 0.000 2.343 74 V HA -0.304 3.816 4.120 0.001 0.000 0.247 74 V C 2.486 178.459 176.094 -0.203 0.000 1.051 74 V CA 1.813 63.986 62.300 -0.212 0.000 1.036 74 V CB -0.993 30.650 31.823 -0.299 0.000 0.654 74 V HN 0.428 nan 8.190 nan 0.000 0.451 75 H N -0.442 118.554 119.070 -0.123 0.000 2.353 75 H HA -0.062 4.494 4.556 0.001 0.000 0.300 75 H C 2.364 177.620 175.328 -0.119 0.000 1.090 75 H CA 1.596 57.556 56.048 -0.148 0.000 1.327 75 H CB -0.293 29.342 29.762 -0.212 0.000 1.383 75 H HN 0.322 nan 8.280 nan 0.000 0.508 76 L N 0.664 121.886 121.223 -0.002 0.000 2.046 76 L HA -0.222 4.118 4.340 0.001 0.000 0.208 76 L C 2.585 179.491 176.870 0.060 0.000 1.077 76 L CA 1.190 56.015 54.840 -0.026 0.000 0.747 76 L CB -0.318 41.716 42.059 -0.042 0.000 0.896 76 L HN 0.290 nan 8.230 nan 0.000 0.432 77 Q N -0.375 119.436 119.800 0.018 0.000 2.226 77 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 77 Q C 1.718 177.749 176.000 0.053 0.000 0.975 77 Q CA 1.181 56.998 55.803 0.024 0.000 0.866 77 Q CB -0.028 28.691 28.738 -0.031 0.000 0.915 77 Q HN 0.464 nan 8.270 nan 0.000 0.440 78 R N 0.427 120.957 120.500 0.050 0.000 2.359 78 R HA 0.021 4.362 4.340 0.001 0.000 0.231 78 R C -0.527 175.849 176.300 0.125 0.000 0.913 78 R CA 0.067 56.206 56.100 0.065 0.000 1.075 78 R CB 0.494 30.814 30.300 0.033 0.000 1.087 78 R HN 0.117 nan 8.270 nan 0.000 0.515 79 D N 0.983 121.502 120.400 0.198 0.000 2.945 79 D HA -0.171 4.470 4.640 0.001 0.000 0.225 79 D C -0.840 175.557 176.300 0.161 0.000 1.158 79 D CA 1.137 55.335 54.000 0.330 0.000 0.805 79 D CB -1.066 40.006 40.800 0.453 0.000 1.098 79 D HN 0.457 nan 8.370 nan 0.000 0.426 80 E N 0.346 120.569 120.200 0.037 0.000 1.856 80 E HA 0.228 4.578 4.350 0.001 0.000 0.263 80 E C 1.564 178.024 176.600 -0.234 0.000 1.137 80 E CA -0.409 55.930 56.400 -0.102 0.000 1.007 80 E CB 0.827 30.462 29.700 -0.109 0.000 1.117 80 E HN -0.008 nan 8.360 nan 0.000 0.438 81 V N 3.240 123.059 119.914 -0.158 0.000 2.237 81 V HA -0.255 3.865 4.120 0.001 0.000 0.245 81 V C 2.145 178.160 176.094 -0.132 0.000 1.046 81 V CA 1.877 64.067 62.300 -0.183 0.000 1.007 81 V CB -0.719 31.025 31.823 -0.130 0.000 0.638 81 V HN 0.840 nan 8.190 nan 0.000 0.445 82 W N 0.995 122.248 121.300 -0.078 0.000 2.363 82 W HA -0.234 4.427 4.660 0.001 0.000 0.296 82 W C 1.944 178.374 176.519 -0.147 0.000 1.212 82 W CA 1.375 58.679 57.345 -0.067 0.000 1.260 82 W CB -1.104 28.349 29.460 -0.011 0.000 1.131 82 W HN 0.266 nan 8.180 nan 0.000 0.530 83 Q N 0.900 119.986 119.800 -1.189 0.000 2.084 83 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 83 Q C 2.649 178.171 176.000 -0.797 0.000 0.978 83 Q CA 2.770 57.749 55.803 -1.373 0.000 0.844 83 Q CB -1.165 26.429 28.738 -1.907 0.000 0.898 83 Q HN 0.387 nan 8.270 nan 0.000 0.426 84 C N 0.800 119.763 119.300 -0.561 0.000 2.413 84 C HA -0.149 4.311 4.460 0.001 0.000 0.276 84 C C 2.462 177.339 174.990 -0.189 0.000 1.236 84 C CA 0.917 59.780 59.018 -0.258 0.000 1.735 84 C CB -0.653 26.963 27.740 -0.206 0.000 2.031 84 C HN 0.462 nan 8.230 nan 0.000 0.474 85 R N 0.467 120.870 120.500 -0.162 0.000 2.105 85 R HA -0.155 4.186 4.340 0.001 0.000 0.239 85 R C 2.442 178.714 176.300 -0.047 0.000 1.135 85 R CA 1.717 57.764 56.100 -0.089 0.000 0.967 85 R CB -0.516 29.769 30.300 -0.025 0.000 0.861 85 R HN 0.627 nan 8.270 nan 0.000 0.442 86 K N 0.877 121.261 120.400 -0.028 0.000 2.057 86 K HA -0.101 4.220 4.320 0.001 0.000 0.207 86 K C 1.961 178.552 176.600 -0.015 0.000 1.049 86 K CA 1.163 57.461 56.287 0.019 0.000 0.931 86 K CB 0.103 32.657 32.500 0.089 0.000 0.714 86 K HN -0.025 nan 8.250 nan 0.000 0.440 87 V N 1.699 121.579 119.914 -0.057 0.000 2.427 87 V HA -0.221 3.899 4.120 0.001 0.000 0.248 87 V C 2.216 178.296 176.094 -0.023 0.000 1.051 87 V CA 1.423 63.709 62.300 -0.022 0.000 1.048 87 V CB -0.307 31.517 31.823 0.002 0.000 0.666 87 V HN 0.335 nan 8.190 nan 0.000 0.456 88 L N -0.063 121.130 121.223 -0.049 0.000 2.201 88 L HA -0.094 4.246 4.340 0.001 0.000 0.212 88 L C 2.694 179.543 176.870 -0.035 0.000 1.105 88 L CA 1.220 56.027 54.840 -0.054 0.000 0.775 88 L CB -0.735 41.267 42.059 -0.095 0.000 0.913 88 L HN 0.367 nan 8.230 nan 0.000 0.440 89 A N 0.314 123.118 122.820 -0.026 0.000 1.902 89 A HA -0.243 4.077 4.320 0.001 0.000 0.217 89 A C 2.445 180.024 177.584 -0.009 0.000 1.181 89 A CA 1.713 53.741 52.037 -0.015 0.000 0.623 89 A CB -0.521 18.479 19.000 -0.001 0.000 0.818 89 A HN 0.343 nan 8.150 nan 0.000 0.443 90 R N -0.282 120.219 120.500 0.002 0.000 2.092 90 R HA -0.080 4.261 4.340 0.001 0.000 0.231 90 R C 2.226 178.523 176.300 -0.004 0.000 1.119 90 R CA 1.603 57.707 56.100 0.008 0.000 0.970 90 R CB -0.272 30.049 30.300 0.036 0.000 0.864 90 R HN 0.472 nan 8.270 nan 0.000 0.440 91 S N 0.787 116.487 115.700 -0.000 0.000 2.370 91 S HA -0.128 4.342 4.470 0.001 0.000 0.226 91 S C 1.623 176.215 174.600 -0.013 0.000 1.033 91 S CA 1.511 59.711 58.200 0.000 0.000 1.011 91 S CB -0.071 63.129 63.200 -0.000 0.000 0.852 91 S HN 0.398 nan 8.310 nan 0.000 0.457 92 K N 0.836 121.228 120.400 -0.013 0.000 2.057 92 K HA -0.047 4.273 4.320 0.001 0.000 0.207 92 K C 2.403 178.979 176.600 -0.041 0.000 1.049 92 K CA 0.956 57.238 56.287 -0.008 0.000 0.931 92 K CB -0.131 32.367 32.500 -0.004 0.000 0.714 92 K HN 0.241 nan 8.250 nan 0.000 0.440 93 Q N 0.505 120.268 119.800 -0.061 0.000 2.124 93 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 93 Q C 2.285 178.153 176.000 -0.220 0.000 0.977 93 Q CA 1.133 56.870 55.803 -0.110 0.000 0.850 93 Q CB -0.235 28.448 28.738 -0.090 0.000 0.901 93 Q HN 0.163 nan 8.270 nan 0.000 0.429 94 V N 1.032 120.817 119.914 -0.215 0.000 2.358 94 V HA -0.214 3.907 4.120 0.001 0.000 0.246 94 V C 2.402 178.312 176.094 -0.307 0.000 1.047 94 V CA 1.190 63.275 62.300 -0.359 0.000 1.035 94 V CB -0.518 31.224 31.823 -0.136 0.000 0.658 94 V HN 0.254 nan 8.190 nan 0.000 0.452 95 L N -0.449 120.691 121.223 -0.139 0.000 2.131 95 L HA -0.176 4.164 4.340 0.001 0.000 0.210 95 L C 2.704 179.545 176.870 -0.047 0.000 1.092 95 L CA 1.568 56.364 54.840 -0.073 0.000 0.759 95 L CB -0.453 41.616 42.059 0.017 0.000 0.903 95 L HN 0.254 nan 8.230 nan 0.000 0.435 96 R N -0.620 119.832 120.500 -0.080 0.000 2.092 96 R HA -0.158 4.182 4.340 0.001 0.000 0.231 96 R C 2.416 178.654 176.300 -0.104 0.000 1.119 96 R CA 1.062 57.133 56.100 -0.049 0.000 0.970 96 R CB 0.089 30.356 30.300 -0.056 0.000 0.864 96 R HN 0.300 nan 8.270 nan 0.000 0.440 97 Q N 0.507 120.137 119.800 -0.283 0.000 2.084 97 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 97 Q C 2.241 178.096 176.000 -0.241 0.000 0.978 97 Q CA 1.268 56.846 55.803 -0.374 0.000 0.844 97 Q CB -0.315 27.877 28.738 -0.910 0.000 0.898 97 Q HN 0.393 nan 8.270 nan 0.000 0.426 98 L N 0.308 121.399 121.223 -0.219 0.000 2.079 98 L HA -0.191 4.149 4.340 0.001 0.000 0.210 98 L C 2.278 179.273 176.870 0.208 0.000 1.081 98 L CA 1.432 56.275 54.840 0.005 0.000 0.752 98 L CB -0.498 41.559 42.059 -0.004 0.000 0.896 98 L HN 0.226 nan 8.230 nan 0.000 0.433 99 T N -1.599 113.119 114.554 0.274 0.000 2.851 99 T HA -0.098 4.253 4.350 0.001 0.000 0.262 99 T C 1.772 176.637 174.700 0.275 0.000 1.043 99 T CA 0.708 63.050 62.100 0.404 0.000 1.140 99 T CB -0.040 69.013 68.868 0.307 0.000 0.872 99 T HN 0.240 nan 8.240 nan 0.000 0.446 100 E N 1.869 122.139 120.200 0.116 0.000 2.110 100 E HA -0.180 4.170 4.350 0.001 0.000 0.193 100 E C 2.413 179.044 176.600 0.053 0.000 0.988 100 E CA 1.045 57.492 56.400 0.079 0.000 0.804 100 E CB -0.332 29.383 29.700 0.024 0.000 0.745 100 E HN 0.757 nan 8.360 nan 0.000 0.458 101 Q N -0.519 119.261 119.800 -0.032 0.000 2.439 101 Q HA -0.153 4.187 4.340 0.001 0.000 0.211 101 Q C 1.633 177.553 176.000 -0.133 0.000 0.978 101 Q CA 0.892 56.640 55.803 -0.093 0.000 0.897 101 Q CB -0.651 28.010 28.738 -0.129 0.000 0.956 101 Q HN 0.294 nan 8.270 nan 0.000 0.483 102 W N 1.448 122.724 121.300 -0.039 0.000 2.364 102 W HA -0.103 4.558 4.660 0.002 0.000 0.281 102 W C 2.348 178.832 176.519 -0.059 0.000 1.219 102 W CA 1.169 58.461 57.345 -0.088 0.000 1.220 102 W CB -0.011 29.362 29.460 -0.145 0.000 1.127 102 W HN 0.143 nan 8.180 nan 0.000 0.556 103 S N 0.073 115.869 115.700 0.160 0.000 2.419 103 S HA -0.167 4.303 4.470 0.001 0.000 0.235 103 S C 1.788 176.429 174.600 0.069 0.000 1.019 103 S CA 1.348 59.607 58.200 0.099 0.000 0.982 103 S CB -0.477 62.767 63.200 0.074 0.000 0.789 103 S HN 0.096 nan 8.310 nan 0.000 0.490 104 V N 1.214 121.156 119.914 0.046 0.000 2.323 104 V HA -0.047 4.073 4.120 0.001 0.000 0.244 104 V C 2.139 178.262 176.094 0.049 0.000 1.041 104 V CA 1.179 63.500 62.300 0.035 0.000 1.025 104 V CB -0.581 31.245 31.823 0.006 0.000 0.656 104 V HN 0.373 nan 8.190 nan 0.000 0.451 105 L N 0.411 121.663 121.223 0.048 0.000 2.265 105 L HA -0.102 4.239 4.340 0.001 0.000 0.215 105 L C 2.230 179.153 176.870 0.089 0.000 1.117 105 L CA 1.721 56.607 54.840 0.077 0.000 0.782 105 L CB -0.755 41.358 42.059 0.089 0.000 0.914 105 L HN 0.381 nan 8.230 nan 0.000 0.441 106 E N -1.217 119.035 120.200 0.086 0.000 2.409 106 E HA -0.139 4.212 4.350 0.001 0.000 0.198 106 E C 1.481 178.107 176.600 0.043 0.000 1.024 106 E CA 1.121 57.550 56.400 0.049 0.000 0.861 106 E CB -0.109 29.614 29.700 0.039 0.000 0.788 106 E HN 0.675 nan 8.360 nan 0.000 0.521 107 T N -0.932 113.658 114.554 0.060 0.000 3.129 107 T HA 0.070 4.420 4.350 0.001 0.000 0.251 107 T C 0.482 175.234 174.700 0.085 0.000 1.117 107 T CA -0.252 61.888 62.100 0.066 0.000 1.034 107 T CB -0.053 68.858 68.868 0.071 0.000 0.968 107 T HN -0.085 nan 8.240 nan 0.000 0.526 108 L N 3.847 125.120 121.223 0.084 0.000 2.255 108 L HA 0.495 4.835 4.340 0.001 0.000 0.289 108 L C 0.310 177.219 176.870 0.064 0.000 1.046 108 L CA -0.188 54.717 54.840 0.108 0.000 0.816 108 L CB 0.878 43.010 42.059 0.120 0.000 1.197 108 L HN 0.346 nan 8.230 nan 0.000 0.427 109 T N 2.241 116.846 114.554 0.085 0.000 2.902 109 T HA 0.495 4.846 4.350 0.001 0.000 0.280 109 T C -1.904 172.832 174.700 0.060 0.000 0.992 109 T CA -1.694 60.439 62.100 0.055 0.000 1.015 109 T CB 1.165 70.070 68.868 0.062 0.000 1.044 109 T HN 0.441 nan 8.240 nan 0.000 0.520 110 P HA -0.121 nan 4.420 nan 0.000 0.216 110 P C 1.934 179.263 177.300 0.047 0.000 1.150 110 P CA 1.457 64.582 63.100 0.042 0.000 0.837 110 P CB -0.147 31.562 31.700 0.014 0.000 0.786 111 S N -0.540 115.190 115.700 0.050 0.000 2.399 111 S HA -0.177 4.293 4.470 0.001 0.000 0.231 111 S C 1.829 176.487 174.600 0.097 0.000 1.022 111 S CA 1.155 59.389 58.200 0.056 0.000 0.983 111 S CB -1.100 62.135 63.200 0.058 0.000 0.803 111 S HN 0.259 nan 8.310 nan 0.000 0.480 112 E N 0.160 120.444 120.200 0.141 0.000 2.051 112 E HA -0.045 4.306 4.350 0.001 0.000 0.189 112 E C 1.856 178.501 176.600 0.074 0.000 0.979 112 E CA 1.006 57.553 56.400 0.245 0.000 0.803 112 E CB -0.360 29.527 29.700 0.311 0.000 0.761 112 E HN 0.705 nan 8.360 nan 0.000 0.451 113 Y N 0.842 121.027 120.300 -0.191 0.000 2.165 113 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 113 Y C 2.151 177.629 175.900 -0.704 0.000 1.155 113 Y CA 0.824 58.566 58.100 -0.597 0.000 1.164 113 Y CB 0.157 38.377 38.460 -0.400 0.000 0.978 113 Y HN 0.009 nan 8.280 nan 0.000 0.513 114 M N -0.128 119.258 119.600 -0.356 0.000 2.629 114 M HA -0.092 4.388 4.480 0.001 0.000 0.257 114 M C 2.068 178.180 176.300 -0.312 0.000 1.071 114 M CA 1.097 56.176 55.300 -0.368 0.000 1.077 114 M CB -1.578 30.924 32.600 -0.164 0.000 1.423 114 M HN 0.430 nan 8.290 nan 0.000 0.508 115 G N -0.861 107.777 108.800 -0.270 0.000 2.650 115 G HA2 -0.044 3.916 3.960 0.001 0.000 0.214 115 G HA3 -0.044 3.916 3.960 0.001 0.000 0.214 115 G C 0.887 175.746 174.900 -0.068 0.000 1.136 115 G CA 0.239 45.315 45.100 -0.041 0.000 0.789 115 G HN 0.587 nan 8.290 nan 0.000 0.536 116 F N -2.900 116.791 119.950 -0.432 0.000 3.087 116 F HA 0.463 4.990 4.527 0.001 0.000 0.371 116 F C 1.356 176.867 175.800 -0.482 0.000 1.144 116 F CA -0.722 57.048 58.000 -0.382 0.000 1.030 116 F CB 0.059 38.832 39.000 -0.378 0.000 1.366 116 F HN -0.057 nan 8.300 nan 0.000 0.522 117 R N 1.378 121.216 120.500 -1.103 0.000 2.159 117 R HA -0.140 4.200 4.340 0.001 0.000 0.237 117 R C 0.798 176.801 176.300 -0.495 0.000 1.131 117 R CA 2.259 57.703 56.100 -1.094 0.000 0.982 117 R CB -0.352 29.158 30.300 -1.318 0.000 0.868 117 R HN 0.281 nan 8.270 nan 0.000 0.453 118 D N -0.004 120.194 120.400 -0.338 0.000 2.144 118 D HA -0.140 4.501 4.640 0.001 0.000 0.200 118 D C 1.908 178.140 176.300 -0.114 0.000 0.978 118 D CA 1.414 55.303 54.000 -0.185 0.000 0.833 118 D CB -0.208 40.511 40.800 -0.135 0.000 0.961 118 D HN 0.271 nan 8.370 nan 0.000 0.470 119 V N -0.590 119.275 119.914 -0.082 0.000 2.568 119 V HA -0.127 3.994 4.120 0.001 0.000 0.253 119 V C 1.094 177.175 176.094 -0.022 0.000 1.072 119 V CA 0.715 63.000 62.300 -0.024 0.000 1.084 119 V CB -0.961 30.877 31.823 0.024 0.000 0.676 119 V HN 0.026 nan 8.190 nan 0.000 0.469 120 L N 1.679 122.872 121.223 -0.049 0.000 2.416 120 L HA 0.566 4.906 4.340 0.001 0.000 0.272 120 L C 1.275 178.129 176.870 -0.026 0.000 1.161 120 L CA 0.381 55.210 54.840 -0.017 0.000 0.845 120 L CB 0.268 42.311 42.059 -0.026 0.000 1.119 120 L HN 0.328 nan 8.230 nan 0.000 0.464 121 G N 2.278 111.074 108.800 -0.006 0.000 2.494 121 G HA2 0.259 4.220 3.960 0.001 0.000 0.270 121 G HA3 0.259 4.220 3.960 0.001 0.000 0.270 121 G C -1.792 173.100 174.900 -0.012 0.000 1.423 121 G CA -0.582 44.509 45.100 -0.015 0.000 1.055 121 G HN 0.589 nan 8.290 nan 0.000 0.536 122 P HA 0.077 nan 4.420 nan 0.000 0.263 122 P C 0.448 177.749 177.300 0.001 0.000 1.386 122 P CA 0.067 63.161 63.100 -0.010 0.000 0.797 122 P CB -0.339 31.352 31.700 -0.015 0.000 1.381 123 S N -0.142 115.562 115.700 0.007 0.000 2.617 123 S HA 0.575 5.046 4.470 0.001 0.000 0.269 123 S C 0.312 174.939 174.600 0.045 0.000 1.292 123 S CA -0.282 57.930 58.200 0.020 0.000 1.010 123 S CB 0.988 64.198 63.200 0.016 0.000 0.944 123 S HN 0.337 nan 8.310 nan 0.000 0.536 124 S N -0.396 115.340 115.700 0.059 0.000 2.636 124 S HA 0.608 5.078 4.470 0.001 0.000 0.268 124 S C 0.806 175.457 174.600 0.085 0.000 1.159 124 S CA -0.516 57.713 58.200 0.048 0.000 0.815 124 S CB 0.522 63.685 63.200 -0.061 0.000 1.130 124 S HN 1.179 nan 8.310 nan 0.000 0.471 125 G N -0.065 108.775 108.800 0.067 0.000 2.527 125 G HA2 -0.009 3.951 3.960 0.001 0.000 0.219 125 G HA3 -0.009 3.951 3.960 0.001 0.000 0.219 125 G C 0.875 175.906 174.900 0.218 0.000 1.117 125 G CA 0.353 45.526 45.100 0.121 0.000 0.759 125 G HN 0.623 nan 8.290 nan 0.000 0.556 126 F N 0.112 120.127 119.950 0.108 0.000 2.202 126 F HA -0.106 4.422 4.527 0.000 0.000 0.301 126 F C 2.789 178.633 175.800 0.074 0.000 1.082 126 F CA 0.740 58.793 58.000 0.089 0.000 1.313 126 F CB 0.195 39.188 39.000 -0.012 0.000 1.024 126 F HN 0.224 nan 8.300 nan 0.000 0.495 127 Q N -0.365 119.603 119.800 0.279 0.000 2.282 127 Q HA 0.010 4.350 4.340 0.001 0.000 0.205 127 Q C 0.379 176.693 176.000 0.524 0.000 0.915 127 Q CA -0.191 55.759 55.803 0.245 0.000 0.949 127 Q CB 0.348 29.169 28.738 0.139 0.000 1.035 127 Q HN -0.023 nan 8.270 nan 0.000 0.484 128 S N 0.713 116.705 115.700 0.487 0.000 2.400 128 S HA 0.096 4.566 4.470 0.001 0.000 0.295 128 S C 0.791 175.670 174.600 0.466 0.000 1.113 128 S CA -0.474 57.977 58.200 0.418 0.000 1.064 128 S CB 0.447 63.844 63.200 0.329 0.000 0.990 128 S HN 0.398 nan 8.310 nan 0.000 0.502 129 L N 5.774 127.120 121.223 0.206 0.000 2.017 129 L HA -0.047 4.294 4.340 0.001 0.000 0.208 129 L C 2.458 179.267 176.870 -0.101 0.000 1.073 129 L CA 1.829 56.478 54.840 -0.319 0.000 0.745 129 L CB -0.618 41.121 42.059 -0.533 0.000 0.894 129 L HN 0.702 nan 8.230 nan 0.000 0.432 130 Q N -1.394 118.402 119.800 -0.008 0.000 2.084 130 Q HA -0.272 4.069 4.340 0.001 0.000 0.202 130 Q C 2.219 178.291 176.000 0.119 0.000 0.978 130 Q CA 2.186 57.997 55.803 0.013 0.000 0.844 130 Q CB -0.644 28.094 28.738 0.000 0.000 0.898 130 Q HN 0.652 nan 8.270 nan 0.000 0.426 131 Y N 1.519 121.863 120.300 0.073 0.000 2.145 131 Y HA -0.244 4.307 4.550 0.000 0.000 0.286 131 Y C 2.529 178.511 175.900 0.138 0.000 1.145 131 Y CA 1.860 60.019 58.100 0.097 0.000 1.148 131 Y CB -0.090 38.444 38.460 0.125 0.000 0.981 131 Y HN -0.056 nan 8.280 nan 0.000 0.507 132 R N -0.383 120.220 120.500 0.172 0.000 2.127 132 R HA -0.223 4.118 4.340 0.001 0.000 0.238 132 R C 2.077 178.195 176.300 -0.305 0.000 1.134 132 R CA 1.854 57.927 56.100 -0.045 0.000 0.975 132 R CB -1.479 28.844 30.300 0.038 0.000 0.865 132 R HN 0.574 nan 8.270 nan 0.000 0.447 133 Y N 0.046 120.174 120.300 -0.287 0.000 2.128 133 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 133 Y C 1.809 177.638 175.900 -0.120 0.000 1.154 133 Y CA 1.807 59.777 58.100 -0.217 0.000 1.149 133 Y CB -0.080 38.291 38.460 -0.149 0.000 0.976 133 Y HN -0.008 nan 8.280 nan 0.000 0.505 134 I N 0.289 120.857 120.570 -0.002 0.000 2.179 134 I HA -0.258 3.912 4.170 0.001 0.000 0.242 134 I C 2.297 178.299 176.117 -0.193 0.000 1.088 134 I CA 1.457 62.706 61.300 -0.084 0.000 1.357 134 I CB -1.392 36.565 38.000 -0.071 0.000 1.051 134 I HN 0.319 nan 8.210 nan 0.000 0.409 135 E N 0.480 120.555 120.200 -0.209 0.000 2.070 135 E HA -0.225 4.125 4.350 0.001 0.000 0.197 135 E C 2.269 178.974 176.600 0.175 0.000 1.004 135 E CA 1.362 57.736 56.400 -0.042 0.000 0.805 135 E CB -0.309 29.445 29.700 0.090 0.000 0.744 135 E HN 0.334 nan 8.360 nan 0.000 0.451 136 F N 0.826 120.713 119.950 -0.104 0.000 2.102 136 F HA -0.108 4.420 4.527 0.001 0.000 0.298 136 F C 2.493 178.201 175.800 -0.153 0.000 1.105 136 F CA 0.613 58.555 58.000 -0.097 0.000 1.239 136 F CB -1.028 37.890 39.000 -0.137 0.000 0.991 136 F HN -0.021 nan 8.300 nan 0.000 0.474 137 L N -0.638 120.553 121.223 -0.053 0.000 2.079 137 L HA -0.236 4.104 4.340 0.001 0.000 0.210 137 L C 2.277 179.083 176.870 -0.108 0.000 1.081 137 L CA 1.064 55.825 54.840 -0.131 0.000 0.752 137 L CB -0.624 41.331 42.059 -0.174 0.000 0.896 137 L HN 0.135 nan 8.230 nan 0.000 0.433 138 L N -1.210 119.884 121.223 -0.215 0.000 2.395 138 L HA 0.030 4.371 4.340 0.001 0.000 0.218 138 L C 1.612 178.439 176.870 -0.072 0.000 1.130 138 L CA 0.849 55.474 54.840 -0.359 0.000 0.826 138 L CB -0.291 41.015 42.059 -1.255 0.000 0.941 138 L HN 0.536 nan 8.230 nan 0.000 0.451 139 G N -0.360 108.477 108.800 0.062 0.000 2.336 139 G HA2 -0.255 3.705 3.960 0.001 0.000 0.194 139 G HA3 -0.255 3.705 3.960 0.001 0.000 0.194 139 G C 0.296 175.320 174.900 0.207 0.000 0.999 139 G CA -0.110 45.107 45.100 0.194 0.000 0.669 139 G HN 0.288 nan 8.290 nan 0.000 0.482 140 N N 1.937 120.798 118.700 0.269 0.000 3.103 140 N HA 0.250 4.990 4.740 0.001 0.000 0.305 140 N C 0.401 175.988 175.510 0.128 0.000 1.232 140 N CA 0.068 53.245 53.050 0.212 0.000 1.190 140 N CB -0.029 38.620 38.487 0.269 0.000 1.461 140 N HN 0.204 nan 8.380 nan 0.000 0.538 141 K N 1.466 121.827 120.400 -0.065 0.000 2.326 141 K HA 0.112 4.433 4.320 0.001 0.000 0.275 141 K C -0.238 176.212 176.600 -0.251 0.000 1.018 141 K CA -0.007 56.011 56.287 -0.447 0.000 0.962 141 K CB 0.509 32.810 32.500 -0.332 0.000 0.953 141 K HN 0.388 nan 8.250 nan 0.000 0.475 142 N N 3.739 122.228 118.700 -0.352 0.000 2.827 142 N HA 0.153 4.893 4.740 0.001 0.000 0.240 142 N C -2.438 173.148 175.510 0.127 0.000 1.352 142 N CA -1.249 51.820 53.050 0.033 0.000 0.760 142 N CB 1.202 39.833 38.487 0.239 0.000 1.426 142 N HN 0.033 nan 8.380 nan 0.000 0.561 143 P HA -0.164 nan 4.420 nan 0.000 0.217 143 P C 1.154 178.544 177.300 0.150 0.000 1.148 143 P CA 1.149 64.312 63.100 0.105 0.000 0.828 143 P CB 0.385 32.113 31.700 0.048 0.000 0.783 144 Q N -1.350 118.521 119.800 0.118 0.000 2.437 144 Q HA -0.111 4.229 4.340 0.001 0.000 0.210 144 Q C 1.658 177.722 176.000 0.106 0.000 0.972 144 Q CA 0.819 56.678 55.803 0.093 0.000 0.903 144 Q CB -0.362 28.413 28.738 0.063 0.000 0.967 144 Q HN 0.105 nan 8.270 nan 0.000 0.486 145 M N -0.294 119.424 119.600 0.197 0.000 2.595 145 M HA 0.087 4.568 4.480 0.001 0.000 0.248 145 M C 1.010 177.443 176.300 0.222 0.000 1.119 145 M CA 0.676 56.093 55.300 0.195 0.000 1.079 145 M CB 0.305 33.113 32.600 0.348 0.000 1.472 145 M HN 0.222 nan 8.290 nan 0.000 0.501 146 L N -1.065 120.312 121.223 0.257 0.000 2.465 146 L HA -0.138 4.202 4.340 0.001 0.000 0.224 146 L C 1.979 178.960 176.870 0.186 0.000 1.145 146 L CA 0.631 55.637 54.840 0.276 0.000 0.834 146 L CB -0.538 41.662 42.059 0.234 0.000 0.944 146 L HN 0.372 nan 8.230 nan 0.000 0.451 147 Q N -0.524 119.333 119.800 0.095 0.000 2.046 147 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 147 Q C 2.401 178.404 176.000 0.006 0.000 0.975 147 Q CA 1.414 57.246 55.803 0.049 0.000 0.836 147 Q CB -0.326 28.421 28.738 0.014 0.000 0.896 147 Q HN 0.355 nan 8.270 nan 0.000 0.428 148 V N 0.300 120.133 119.914 -0.137 0.000 2.568 148 V HA -0.208 3.913 4.120 0.001 0.000 0.253 148 V C 0.749 176.717 176.094 -0.210 0.000 1.072 148 V CA 1.545 63.669 62.300 -0.293 0.000 1.084 148 V CB -0.245 31.232 31.823 -0.578 0.000 0.676 148 V HN 0.282 nan 8.190 nan 0.000 0.469 149 F N -0.120 119.966 119.950 0.226 0.000 2.668 149 F HA 0.536 5.063 4.527 0.001 0.000 0.297 149 F C 1.782 177.619 175.800 0.063 0.000 1.124 149 F CA 0.164 58.288 58.000 0.207 0.000 1.353 149 F CB -0.769 38.272 39.000 0.068 0.000 0.992 149 F HN 0.147 nan 8.300 nan 0.000 0.524 150 A N -0.037 122.942 122.820 0.264 0.000 2.019 150 A HA -0.219 4.102 4.320 0.001 0.000 0.219 150 A C 1.963 179.636 177.584 0.149 0.000 1.164 150 A CA 1.652 53.789 52.037 0.166 0.000 0.644 150 A CB -1.206 17.877 19.000 0.137 0.000 0.805 150 A HN 0.585 nan 8.150 nan 0.000 0.449 151 Y N -0.345 120.009 120.300 0.089 0.000 2.421 151 Y HA 0.157 4.708 4.550 0.001 0.000 0.292 151 Y C 0.387 176.338 175.900 0.085 0.000 1.136 151 Y CA 0.233 58.378 58.100 0.075 0.000 1.255 151 Y CB -0.607 37.895 38.460 0.069 0.000 0.991 151 Y HN 0.287 nan 8.280 nan 0.000 0.552 152 D N 1.954 121.953 120.400 -0.667 0.000 2.408 152 D HA 0.247 4.888 4.640 0.001 0.000 0.261 152 D C -2.025 174.140 176.300 -0.226 0.000 1.190 152 D CA -2.709 50.978 54.000 -0.522 0.000 0.910 152 D CB 1.330 41.641 40.800 -0.815 0.000 1.097 152 D HN -0.012 nan 8.370 nan 0.000 0.522 153 P HA -0.111 nan 4.420 nan 0.000 0.219 153 P C 1.177 178.447 177.300 -0.050 0.000 1.150 153 P CA 0.620 63.693 63.100 -0.045 0.000 0.814 153 P CB 0.369 32.058 31.700 -0.019 0.000 0.787 154 A N 1.063 123.840 122.820 -0.072 0.000 1.841 154 A HA -0.090 4.230 4.320 0.001 0.000 0.216 154 A C 2.684 180.220 177.584 -0.080 0.000 1.199 154 A CA 2.327 54.325 52.037 -0.065 0.000 0.621 154 A CB -2.027 16.930 19.000 -0.071 0.000 0.835 154 A HN 0.287 nan 8.150 nan 0.000 0.445 155 G N -1.275 107.448 108.800 -0.129 0.000 2.432 155 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 155 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 155 G C 1.611 176.426 174.900 -0.143 0.000 1.135 155 G CA 1.072 46.071 45.100 -0.167 0.000 0.767 155 G HN 0.646 nan 8.290 nan 0.000 0.550 156 Q N 0.148 119.891 119.800 -0.093 0.000 2.135 156 Q HA -0.064 4.277 4.340 0.001 0.000 0.204 156 Q C 2.757 178.778 176.000 0.034 0.000 0.981 156 Q CA 1.495 57.301 55.803 0.004 0.000 0.856 156 Q CB -0.277 28.495 28.738 0.057 0.000 0.902 156 Q HN 0.426 nan 8.270 nan 0.000 0.425 157 A N 0.991 123.820 122.820 0.015 0.000 1.873 157 A HA -0.168 4.152 4.320 0.001 0.000 0.215 157 A C 2.049 179.666 177.584 0.054 0.000 1.186 157 A CA 1.348 53.407 52.037 0.035 0.000 0.616 157 A CB -0.455 18.555 19.000 0.017 0.000 0.823 157 A HN 0.343 nan 8.150 nan 0.000 0.442 158 R N -0.784 119.738 120.500 0.038 0.000 2.120 158 R HA -0.005 4.335 4.340 0.001 0.000 0.234 158 R C 2.035 178.443 176.300 0.179 0.000 1.123 158 R CA 1.151 57.306 56.100 0.091 0.000 0.975 158 R CB -0.443 29.880 30.300 0.038 0.000 0.866 158 R HN 0.504 nan 8.270 nan 0.000 0.446 159 L N 0.242 121.540 121.223 0.125 0.000 2.093 159 L HA -0.152 4.189 4.340 0.001 0.000 0.208 159 L C 2.776 179.785 176.870 0.232 0.000 1.085 159 L CA 1.109 56.037 54.840 0.146 0.000 0.755 159 L CB -0.270 41.804 42.059 0.027 0.000 0.904 159 L HN 0.179 nan 8.230 nan 0.000 0.435 160 R N 0.178 120.788 120.500 0.183 0.000 2.096 160 R HA -0.193 4.147 4.340 0.001 0.000 0.235 160 R C 2.012 178.392 176.300 0.133 0.000 1.127 160 R CA 1.519 57.721 56.100 0.170 0.000 0.968 160 R CB -0.042 30.331 30.300 0.123 0.000 0.861 160 R HN 0.432 nan 8.270 nan 0.000 0.440 161 E N -0.262 120.005 120.200 0.111 0.000 2.023 161 E HA -0.196 4.155 4.350 0.001 0.000 0.196 161 E C 1.972 178.606 176.600 0.057 0.000 1.003 161 E CA 1.818 58.266 56.400 0.080 0.000 0.809 161 E CB -0.078 29.669 29.700 0.079 0.000 0.755 161 E HN 0.170 nan 8.360 nan 0.000 0.449 162 V N 1.522 121.462 119.914 0.043 0.000 2.490 162 V HA -0.229 3.891 4.120 0.001 0.000 0.250 162 V C 2.334 178.443 176.094 0.025 0.000 1.061 162 V CA 1.258 63.535 62.300 -0.038 0.000 1.064 162 V CB -0.412 31.257 31.823 -0.256 0.000 0.670 162 V HN 0.214 nan 8.190 nan 0.000 0.461 163 L N 0.643 121.935 121.223 0.116 0.000 2.046 163 L HA -0.150 4.190 4.340 0.001 0.000 0.208 163 L C 2.174 179.062 176.870 0.030 0.000 1.077 163 L CA 1.962 56.802 54.840 0.001 0.000 0.747 163 L CB -0.543 41.559 42.059 0.073 0.000 0.896 163 L HN 0.402 nan 8.230 nan 0.000 0.432 164 E N -0.232 120.017 120.200 0.081 0.000 2.489 164 E HA 0.259 4.609 4.350 0.001 0.000 0.193 164 E C 0.426 177.120 176.600 0.156 0.000 1.057 164 E CA 0.229 56.713 56.400 0.139 0.000 0.866 164 E CB 0.136 29.907 29.700 0.118 0.000 0.916 164 E HN 0.541 nan 8.360 nan 0.000 0.500 165 A N 2.098 124.934 122.820 0.026 0.000 2.311 165 A HA 0.518 4.838 4.320 0.001 0.000 0.334 165 A C -2.588 174.801 177.584 -0.324 0.000 1.139 165 A CA -1.881 50.057 52.037 -0.164 0.000 0.830 165 A CB 0.649 19.567 19.000 -0.137 0.000 1.234 165 A HN -0.170 nan 8.150 nan 0.000 0.483 166 P HA 0.096 nan 4.420 nan 0.000 0.266 166 P C 0.258 177.373 177.300 -0.308 0.000 1.195 166 P CA 0.228 62.831 63.100 -0.829 0.000 0.768 166 P CB 0.710 31.727 31.700 -1.139 0.000 0.838 167 S N 3.028 118.662 115.700 -0.110 0.000 2.634 167 S HA 0.083 4.553 4.470 0.001 0.000 0.261 167 S C 1.177 175.768 174.600 -0.014 0.000 1.271 167 S CA -0.424 57.769 58.200 -0.012 0.000 0.985 167 S CB -0.079 63.193 63.200 0.120 0.000 0.968 167 S HN 0.348 nan 8.310 nan 0.000 0.568 168 L N 0.592 121.827 121.223 0.020 0.000 2.042 168 L HA -0.042 4.299 4.340 0.001 0.000 0.210 168 L C 2.188 179.106 176.870 0.081 0.000 1.076 168 L CA 1.838 56.683 54.840 0.009 0.000 0.749 168 L CB -1.206 40.847 42.059 -0.011 0.000 0.893 168 L HN 0.876 nan 8.230 nan 0.000 0.432 169 Y N 0.211 120.521 120.300 0.017 0.000 2.145 169 Y HA -0.262 4.288 4.550 0.001 0.000 0.286 169 Y C 2.402 178.320 175.900 0.030 0.000 1.145 169 Y CA 1.833 59.943 58.100 0.017 0.000 1.148 169 Y CB 0.088 38.671 38.460 0.205 0.000 0.981 169 Y HN 0.349 nan 8.280 nan 0.000 0.507 170 E N -0.188 120.012 120.200 -0.001 0.000 2.150 170 E HA -0.191 4.159 4.350 0.001 0.000 0.193 170 E C 1.906 178.431 176.600 -0.125 0.000 0.985 170 E CA 0.983 57.318 56.400 -0.109 0.000 0.814 170 E CB -0.024 29.718 29.700 0.070 0.000 0.752 170 E HN 0.504 nan 8.360 nan 0.000 0.466 171 E N 0.212 120.361 120.200 -0.085 0.000 2.208 171 E HA -0.136 4.214 4.350 0.001 0.000 0.193 171 E C 1.732 178.359 176.600 0.044 0.000 0.988 171 E CA 0.488 56.853 56.400 -0.058 0.000 0.828 171 E CB -0.143 29.518 29.700 -0.065 0.000 0.763 171 E HN 0.239 nan 8.360 nan 0.000 0.478 172 F N 1.506 121.381 119.950 -0.125 0.000 2.146 172 F HA -0.083 4.445 4.527 0.000 0.000 0.298 172 F C 2.002 177.759 175.800 -0.073 0.000 1.096 172 F CA 0.940 58.884 58.000 -0.093 0.000 1.275 172 F CB -0.385 38.532 39.000 -0.137 0.000 1.008 172 F HN -0.100 nan 8.300 nan 0.000 0.480 173 L N -0.146 120.846 121.223 -0.385 0.000 2.083 173 L HA -0.181 4.159 4.340 0.001 0.000 0.209 173 L C 2.567 179.253 176.870 -0.307 0.000 1.083 173 L CA 1.349 55.864 54.840 -0.542 0.000 0.752 173 L CB -0.632 41.001 42.059 -0.711 0.000 0.899 173 L HN 0.036 nan 8.230 nan 0.000 0.433 174 R N -1.196 119.221 120.500 -0.140 0.000 2.115 174 R HA -0.186 4.155 4.340 0.001 0.000 0.230 174 R C 2.242 178.538 176.300 -0.006 0.000 1.111 174 R CA 1.310 57.389 56.100 -0.036 0.000 0.976 174 R CB -0.408 29.893 30.300 0.002 0.000 0.870 174 R HN 0.304 nan 8.270 nan 0.000 0.445 175 Y N 1.312 121.559 120.300 -0.089 0.000 2.163 175 Y HA -0.149 4.401 4.550 0.001 0.000 0.288 175 Y C 1.725 177.656 175.900 0.052 0.000 1.136 175 Y CA 1.419 59.530 58.100 0.019 0.000 1.147 175 Y CB -0.246 38.237 38.460 0.039 0.000 0.987 175 Y HN -0.083 nan 8.280 nan 0.000 0.509 176 L N 0.129 121.189 121.223 -0.271 0.000 2.083 176 L HA -0.217 4.123 4.340 0.001 0.000 0.209 176 L C 2.814 179.625 176.870 -0.098 0.000 1.083 176 L CA 1.155 55.799 54.840 -0.328 0.000 0.752 176 L CB -1.030 40.653 42.059 -0.627 0.000 0.899 176 L HN 0.389 nan 8.230 nan 0.000 0.433 177 A N 0.082 122.824 122.820 -0.130 0.000 1.933 177 A HA -0.188 4.133 4.320 0.001 0.000 0.218 177 A C 2.373 179.895 177.584 -0.103 0.000 1.175 177 A CA 1.308 53.297 52.037 -0.079 0.000 0.628 177 A CB -0.452 18.517 19.000 -0.051 0.000 0.814 177 A HN 0.316 nan 8.150 nan 0.000 0.444 178 R N -1.938 118.473 120.500 -0.149 0.000 2.193 178 R HA -0.057 4.283 4.340 0.001 0.000 0.229 178 R C 0.284 176.288 176.300 -0.493 0.000 1.110 178 R CA 1.044 56.969 56.100 -0.291 0.000 0.988 178 R CB -0.255 29.851 30.300 -0.324 0.000 0.871 178 R HN 0.564 nan 8.270 nan 0.000 0.458 179 F N -0.514 119.290 119.950 -0.243 0.000 2.668 179 F HA 0.269 4.797 4.527 0.001 0.000 0.297 179 F C 1.353 177.016 175.800 -0.230 0.000 1.124 179 F CA 0.253 58.120 58.000 -0.222 0.000 1.353 179 F CB 0.962 39.804 39.000 -0.265 0.000 0.992 179 F HN 0.125 nan 8.300 nan 0.000 0.524 180 G N -0.558 108.176 108.800 -0.110 0.000 2.179 180 G HA2 -0.261 3.700 3.960 0.001 0.000 0.260 180 G HA3 -0.261 3.700 3.960 0.001 0.000 0.260 180 G C 0.331 175.121 174.900 -0.184 0.000 0.977 180 G CA -0.288 44.729 45.100 -0.139 0.000 0.641 180 G HN 0.397 nan 8.290 nan 0.000 0.533 181 H N 0.216 119.214 119.070 -0.121 0.000 2.771 181 H HA 0.425 4.981 4.556 0.001 0.000 0.364 181 H C 1.146 176.379 175.328 -0.159 0.000 1.133 181 H CA 0.604 56.543 56.048 -0.181 0.000 1.423 181 H CB 1.109 30.703 29.762 -0.280 0.000 1.425 181 H HN 0.425 nan 8.280 nan 0.000 0.606 182 A N 4.948 127.746 122.820 -0.037 0.000 3.052 182 A HA 0.117 4.438 4.320 0.001 0.000 0.266 182 A C 0.333 177.884 177.584 -0.055 0.000 1.855 182 A CA -0.218 51.790 52.037 -0.049 0.000 1.473 182 A CB -1.243 17.728 19.000 -0.048 0.000 1.038 182 A HN 0.338 nan 8.150 nan 0.000 0.619 183 I N 1.805 122.350 120.570 -0.041 0.000 2.331 183 I HA 0.265 4.435 4.170 0.001 0.000 0.292 183 I C -2.122 174.054 176.117 0.099 0.000 0.998 183 I CA -2.565 58.729 61.300 -0.010 0.000 1.267 183 I CB 0.707 38.671 38.000 -0.060 0.000 1.386 183 I HN 0.224 nan 8.210 nan 0.000 0.476 184 P HA -0.009 nan 4.420 nan 0.000 0.265 184 P C 0.653 178.014 177.300 0.102 0.000 1.187 184 P CA 0.013 63.197 63.100 0.140 0.000 0.766 184 P CB 0.631 32.414 31.700 0.139 0.000 0.820 185 Q N 3.122 122.929 119.800 0.010 0.000 2.234 185 Q HA -0.269 4.072 4.340 0.001 0.000 0.206 185 Q C 1.950 177.919 176.000 -0.052 0.000 0.980 185 Q CA 2.040 57.839 55.803 -0.007 0.000 0.869 185 Q CB -0.508 28.213 28.738 -0.028 0.000 0.912 185 Q HN 0.592 nan 8.270 nan 0.000 0.436 186 Q N -1.645 118.052 119.800 -0.171 0.000 2.234 186 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 186 Q C 0.929 176.754 176.000 -0.293 0.000 0.980 186 Q CA 1.672 57.296 55.803 -0.298 0.000 0.869 186 Q CB -0.616 27.852 28.738 -0.450 0.000 0.912 186 Q HN 0.492 nan 8.270 nan 0.000 0.436 187 Y N 0.914 121.237 120.300 0.040 0.000 2.632 187 Y HA 0.008 4.558 4.550 0.000 0.000 0.301 187 Y C 1.962 178.024 175.900 0.270 0.000 1.172 187 Y CA 0.549 58.753 58.100 0.174 0.000 1.328 187 Y CB 0.111 38.647 38.460 0.126 0.000 1.016 187 Y HN 0.212 nan 8.280 nan 0.000 0.529 188 Q N -0.081 119.861 119.800 0.236 0.000 2.302 188 Q HA 0.321 4.661 4.340 0.001 0.000 0.202 188 Q C 0.406 176.565 176.000 0.264 0.000 0.936 188 Q CA 0.760 56.691 55.803 0.214 0.000 0.886 188 Q CB 0.399 29.197 28.738 0.100 0.000 0.986 188 Q HN 0.287 nan 8.270 nan 0.000 0.487 189 A N 0.776 123.674 122.820 0.130 0.000 2.530 189 A HA 0.642 4.962 4.320 0.001 0.000 0.297 189 A C -0.798 176.593 177.584 -0.321 0.000 1.059 189 A CA -0.779 51.279 52.037 0.035 0.000 0.782 189 A CB 1.163 20.189 19.000 0.042 0.000 1.301 189 A HN 0.263 nan 8.150 nan 0.000 0.394 190 R N 0.547 120.593 120.500 -0.757 0.000 2.764 190 R HA 0.573 4.914 4.340 0.001 0.000 0.276 190 R C -1.575 174.147 176.300 -0.963 0.000 1.021 190 R CA -0.856 54.766 56.100 -0.798 0.000 0.870 190 R CB 0.357 30.174 30.300 -0.806 0.000 1.293 190 R HN 0.350 nan 8.270 nan 0.000 0.469 191 D N 0.485 120.543 120.400 -0.571 0.000 2.416 191 D HA 0.102 4.743 4.640 0.001 0.000 0.240 191 D C -0.120 176.003 176.300 -0.295 0.000 1.250 191 D CA -0.305 53.485 54.000 -0.350 0.000 0.967 191 D CB -0.056 40.634 40.800 -0.183 0.000 1.059 191 D HN 0.488 nan 8.370 nan 0.000 0.512 192 W N 1.526 122.830 121.300 0.008 0.000 2.525 192 W HA -0.107 4.554 4.660 0.001 0.000 0.259 192 W C 2.461 178.968 176.519 -0.020 0.000 1.253 192 W CA 0.808 58.161 57.345 0.014 0.000 1.262 192 W CB -0.317 29.152 29.460 0.015 0.000 1.122 192 W HN 0.409 nan 8.180 nan 0.000 0.607 193 T N -1.844 112.787 114.554 0.128 0.000 3.007 193 T HA 0.161 4.511 4.350 0.001 0.000 0.270 193 T C 0.956 175.648 174.700 -0.013 0.000 1.107 193 T CA 0.535 62.652 62.100 0.028 0.000 1.118 193 T CB -0.380 68.498 68.868 0.016 0.000 0.889 193 T HN 0.012 nan 8.240 nan 0.000 0.506 194 A N 1.317 124.144 122.820 0.011 0.000 2.320 194 A HA 0.765 5.086 4.320 0.001 0.000 0.287 194 A C 0.695 178.311 177.584 0.052 0.000 1.181 194 A CA -0.458 51.582 52.037 0.005 0.000 0.831 194 A CB -0.002 18.986 19.000 -0.019 0.000 1.102 194 A HN 0.749 nan 8.150 nan 0.000 0.513 195 A N 2.392 125.236 122.820 0.040 0.000 2.540 195 A HA 0.332 4.653 4.320 0.001 0.000 0.239 195 A C 0.454 178.130 177.584 0.154 0.000 1.061 195 A CA 0.121 52.215 52.037 0.095 0.000 0.758 195 A CB -0.497 18.540 19.000 0.062 0.000 0.991 195 A HN 1.146 nan 8.150 nan 0.000 0.502 196 H N 1.468 120.643 119.070 0.175 0.000 3.001 196 H HA 0.312 4.869 4.556 0.001 0.000 0.334 196 H C -0.349 175.091 175.328 0.187 0.000 1.034 196 H CA 0.846 57.036 56.048 0.238 0.000 1.420 196 H CB 0.309 30.292 29.762 0.369 0.000 1.405 196 H HN 0.329 nan 8.280 nan 0.000 0.593 197 V N 4.619 124.235 119.914 -0.497 0.000 2.513 197 V HA 0.446 4.566 4.120 0.001 0.000 0.299 197 V C 0.270 176.102 176.094 -0.437 0.000 1.035 197 V CA -0.660 61.449 62.300 -0.318 0.000 0.889 197 V CB 1.357 33.089 31.823 -0.151 0.000 0.988 197 V HN 1.146 nan 8.190 nan 0.000 0.440 198 A N 2.894 125.648 122.820 -0.109 0.000 2.573 198 A HA 0.104 4.425 4.320 0.001 0.000 0.250 198 A C 0.154 177.789 177.584 0.085 0.000 1.049 198 A CA 0.512 52.593 52.037 0.074 0.000 0.767 198 A CB -0.265 18.793 19.000 0.097 0.000 0.965 198 A HN 0.830 nan 8.150 nan 0.000 0.514 199 D N 2.086 122.622 120.400 0.227 0.000 2.441 199 D HA 0.252 4.893 4.640 0.001 0.000 0.231 199 D C 0.150 176.579 176.300 0.215 0.000 1.073 199 D CA -0.453 53.684 54.000 0.228 0.000 0.850 199 D CB 0.943 41.971 40.800 0.379 0.000 1.062 199 D HN 0.459 nan 8.370 nan 0.000 0.524 200 D N 1.292 121.780 120.400 0.146 0.000 2.218 200 D HA -0.143 4.498 4.640 0.001 0.000 0.204 200 D C 1.910 178.281 176.300 0.119 0.000 0.976 200 D CA 1.210 55.287 54.000 0.128 0.000 0.853 200 D CB 0.089 40.941 40.800 0.088 0.000 0.939 200 D HN 0.572 nan 8.370 nan 0.000 0.481 201 T N -1.697 112.924 114.554 0.113 0.000 3.051 201 T HA -0.027 4.324 4.350 0.001 0.000 0.269 201 T C 1.990 176.732 174.700 0.070 0.000 1.127 201 T CA 0.380 62.530 62.100 0.084 0.000 1.107 201 T CB -0.293 68.623 68.868 0.079 0.000 0.898 201 T HN 0.145 nan 8.240 nan 0.000 0.517 202 L N -0.167 121.122 121.223 0.110 0.000 2.509 202 L HA 0.281 4.622 4.340 0.001 0.000 0.222 202 L C 2.991 179.900 176.870 0.065 0.000 1.123 202 L CA 0.151 55.009 54.840 0.030 0.000 0.856 202 L CB -0.434 41.715 42.059 0.150 0.000 0.985 202 L HN 0.227 nan 8.230 nan 0.000 0.456 203 R N 1.401 121.997 120.500 0.160 0.000 2.094 203 R HA -0.162 4.178 4.340 0.001 0.000 0.239 203 R C -0.454 175.919 176.300 0.122 0.000 1.137 203 R CA 1.970 58.185 56.100 0.192 0.000 0.943 203 R CB -1.118 29.271 30.300 0.148 0.000 0.850 203 R HN 0.210 nan 8.270 nan 0.000 0.433 204 P HA -0.103 nan 4.420 nan 0.000 0.220 204 P C 1.417 178.699 177.300 -0.031 0.000 1.148 204 P CA 1.104 64.219 63.100 0.024 0.000 0.803 204 P CB -0.013 31.693 31.700 0.011 0.000 0.782 205 V N -0.803 119.026 119.914 -0.141 0.000 2.307 205 V HA -0.202 3.919 4.120 0.001 0.000 0.245 205 V C 2.439 178.347 176.094 -0.310 0.000 1.045 205 V CA 1.824 63.936 62.300 -0.314 0.000 1.024 205 V CB -1.492 29.973 31.823 -0.596 0.000 0.651 205 V HN -0.076 nan 8.190 nan 0.000 0.449 206 F N 0.442 120.411 119.950 0.031 0.000 2.367 206 F HA 0.006 4.534 4.527 0.000 0.000 0.298 206 F C 2.367 178.291 175.800 0.207 0.000 1.094 206 F CA 0.732 58.809 58.000 0.128 0.000 1.409 206 F CB -0.633 38.491 39.000 0.208 0.000 1.064 206 F HN 0.215 nan 8.300 nan 0.000 0.528 207 E N 0.084 120.448 120.200 0.273 0.000 2.077 207 E HA -0.224 4.127 4.350 0.001 0.000 0.193 207 E C 2.300 179.006 176.600 0.177 0.000 0.989 207 E CA 0.939 57.469 56.400 0.216 0.000 0.800 207 E CB -0.231 29.550 29.700 0.134 0.000 0.746 207 E HN 0.304 nan 8.360 nan 0.000 0.452 208 R N 0.860 121.415 120.500 0.091 0.000 2.081 208 R HA -0.146 4.195 4.340 0.001 0.000 0.235 208 R C 2.311 178.649 176.300 0.063 0.000 1.131 208 R CA 1.150 57.283 56.100 0.056 0.000 0.960 208 R CB -0.174 30.101 30.300 -0.042 0.000 0.856 208 R HN 0.149 nan 8.270 nan 0.000 0.436 209 I N -0.460 120.095 120.570 -0.025 0.000 2.142 209 I HA -0.302 3.868 4.170 0.001 0.000 0.240 209 I C 1.712 177.839 176.117 0.017 0.000 1.078 209 I CA 1.432 62.713 61.300 -0.032 0.000 1.343 209 I CB -0.330 37.629 38.000 -0.068 0.000 1.046 209 I HN 0.212 nan 8.210 nan 0.000 0.405 210 Y N 0.801 121.163 120.300 0.103 0.000 2.439 210 Y HA -0.134 4.418 4.550 0.002 0.000 0.292 210 Y C 2.308 178.203 175.900 -0.009 0.000 1.130 210 Y CA 0.965 59.084 58.100 0.032 0.000 1.254 210 Y CB -0.226 38.289 38.460 0.092 0.000 1.000 210 Y HN 0.219 nan 8.280 nan 0.000 0.554 211 E N -0.763 119.540 120.200 0.172 0.000 2.442 211 E HA -0.059 4.292 4.350 0.001 0.000 0.195 211 E C 0.298 176.949 176.600 0.084 0.000 1.030 211 E CA 0.258 56.728 56.400 0.117 0.000 0.869 211 E CB 0.194 29.966 29.700 0.119 0.000 0.857 211 E HN 0.113 nan 8.360 nan 0.000 0.505 212 N N 0.255 119.017 118.700 0.104 0.000 2.726 212 N HA 0.000 4.741 4.740 0.001 0.000 0.253 212 N C 0.357 175.890 175.510 0.038 0.000 1.530 212 N CA 0.099 53.194 53.050 0.075 0.000 0.772 212 N CB 0.621 39.180 38.487 0.120 0.000 1.220 212 N HN -0.036 nan 8.380 nan 0.000 0.508 213 T N -2.281 112.205 114.554 -0.113 0.000 2.915 213 T HA -0.070 4.281 4.350 0.001 0.000 0.269 213 T C 1.078 175.781 174.700 0.004 0.000 1.071 213 T CA 1.045 62.999 62.100 -0.244 0.000 1.132 213 T CB 0.176 68.597 68.868 -0.745 0.000 0.878 213 T HN 0.060 nan 8.240 nan 0.000 0.479 214 D N 1.261 121.667 120.400 0.010 0.000 2.144 214 D HA -0.042 4.599 4.640 0.001 0.000 0.200 214 D C 2.250 178.633 176.300 0.139 0.000 0.978 214 D CA 0.938 54.979 54.000 0.067 0.000 0.833 214 D CB -0.243 40.562 40.800 0.008 0.000 0.961 214 D HN 0.480 nan 8.370 nan 0.000 0.470 215 R N -0.420 120.069 120.500 -0.019 0.000 2.062 215 R HA -0.081 4.259 4.340 0.001 0.000 0.226 215 R C 0.694 176.844 176.300 -0.250 0.000 1.125 215 R CA 0.772 56.753 56.100 -0.197 0.000 0.966 215 R CB -0.037 29.948 30.300 -0.526 0.000 0.861 215 R HN 0.120 nan 8.270 nan 0.000 0.433 216 Y N 1.399 121.740 120.300 0.068 0.000 2.882 216 Y HA 0.071 4.621 4.550 0.001 0.000 0.361 216 Y C 0.952 176.873 175.900 0.034 0.000 1.058 216 Y CA -1.191 56.907 58.100 -0.002 0.000 1.575 216 Y CB -0.571 37.907 38.460 0.030 0.000 1.383 216 Y HN 0.302 nan 8.280 nan 0.000 0.515 217 W N -0.055 121.333 121.300 0.148 0.000 2.363 217 W HA -0.156 4.505 4.660 0.001 0.000 0.296 217 W C 1.045 177.670 176.519 0.177 0.000 1.212 217 W CA 0.915 58.376 57.345 0.193 0.000 1.260 217 W CB -0.754 28.777 29.460 0.120 0.000 1.131 217 W HN 0.194 nan 8.180 nan 0.000 0.530 218 R N 1.065 121.195 120.500 -0.617 0.000 2.070 218 R HA -0.142 4.199 4.340 0.001 0.000 0.233 218 R C 2.155 178.390 176.300 -0.109 0.000 1.137 218 R CA 2.227 58.005 56.100 -0.537 0.000 0.945 218 R CB -0.511 29.316 30.300 -0.788 0.000 0.845 218 R HN 0.127 nan 8.270 nan 0.000 0.430 219 E N 0.029 120.236 120.200 0.012 0.000 2.077 219 E HA -0.215 4.136 4.350 0.001 0.000 0.193 219 E C 1.667 178.361 176.600 0.157 0.000 0.989 219 E CA 1.133 57.634 56.400 0.168 0.000 0.800 219 E CB -0.337 29.417 29.700 0.091 0.000 0.746 219 E HN 0.319 nan 8.360 nan 0.000 0.452 220 Y N 1.630 121.906 120.300 -0.040 0.000 2.128 220 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 220 Y C 2.411 178.246 175.900 -0.110 0.000 1.154 220 Y CA 1.711 59.714 58.100 -0.162 0.000 1.149 220 Y CB -0.791 37.617 38.460 -0.086 0.000 0.976 220 Y HN 0.119 nan 8.280 nan 0.000 0.505 221 S N -0.047 115.595 115.700 -0.097 0.000 2.382 221 S HA -0.204 4.266 4.470 0.001 0.000 0.228 221 S C 2.110 176.572 174.600 -0.230 0.000 1.027 221 S CA 1.572 59.646 58.200 -0.210 0.000 0.991 221 S CB -1.111 62.080 63.200 -0.016 0.000 0.823 221 S HN 0.520 nan 8.310 nan 0.000 0.469 222 L N 0.614 121.706 121.223 -0.219 0.000 2.093 222 L HA -0.070 4.271 4.340 0.001 0.000 0.208 222 L C 2.942 179.487 176.870 -0.541 0.000 1.085 222 L CA 0.973 55.567 54.840 -0.409 0.000 0.755 222 L CB -0.800 40.968 42.059 -0.485 0.000 0.904 222 L HN 0.449 nan 8.230 nan 0.000 0.435 223 C N -0.196 118.893 119.300 -0.352 0.000 2.413 223 C HA -0.136 4.324 4.460 0.001 0.000 0.276 223 C C 2.731 177.572 174.990 -0.249 0.000 1.236 223 C CA 0.584 59.440 59.018 -0.270 0.000 1.735 223 C CB -0.658 27.071 27.740 -0.018 0.000 2.031 223 C HN 0.491 nan 8.230 nan 0.000 0.474 224 E N 0.801 120.865 120.200 -0.226 0.000 2.150 224 E HA -0.132 4.219 4.350 0.001 0.000 0.193 224 E C 1.644 178.132 176.600 -0.187 0.000 0.985 224 E CA 1.032 57.318 56.400 -0.190 0.000 0.814 224 E CB -0.523 29.024 29.700 -0.255 0.000 0.752 224 E HN 0.629 nan 8.360 nan 0.000 0.466 225 D N 0.605 120.864 120.400 -0.234 0.000 2.117 225 D HA -0.094 4.546 4.640 0.001 0.000 0.198 225 D C 2.187 178.369 176.300 -0.197 0.000 0.982 225 D CA 0.597 54.478 54.000 -0.198 0.000 0.828 225 D CB -0.133 40.528 40.800 -0.232 0.000 0.967 225 D HN 0.178 nan 8.370 nan 0.000 0.464 226 L N 0.296 121.321 121.223 -0.331 0.000 2.093 226 L HA -0.117 4.224 4.340 0.001 0.000 0.208 226 L C 2.534 179.386 176.870 -0.030 0.000 1.085 226 L CA 0.465 55.077 54.840 -0.380 0.000 0.755 226 L CB -0.275 41.244 42.059 -0.900 0.000 0.904 226 L HN -0.073 nan 8.230 nan 0.000 0.435 227 V N -0.245 119.608 119.914 -0.101 0.000 2.407 227 V HA -0.279 3.842 4.120 0.001 0.000 0.248 227 V C 2.109 178.273 176.094 0.116 0.000 1.055 227 V CA 1.778 64.057 62.300 -0.036 0.000 1.049 227 V CB -0.495 31.184 31.823 -0.240 0.000 0.662 227 V HN 0.424 nan 8.190 nan 0.000 0.455 228 D N 0.055 120.482 120.400 0.044 0.000 2.097 228 D HA -0.135 4.505 4.640 0.001 0.000 0.195 228 D C 2.206 178.586 176.300 0.133 0.000 0.989 228 D CA 1.347 55.389 54.000 0.071 0.000 0.827 228 D CB -0.394 40.414 40.800 0.013 0.000 0.966 228 D HN 0.302 nan 8.370 nan 0.000 0.456 229 V N 0.927 120.922 119.914 0.135 0.000 2.287 229 V HA -0.249 3.872 4.120 0.001 0.000 0.248 229 V C 2.477 178.744 176.094 0.288 0.000 1.053 229 V CA 2.060 64.469 62.300 0.182 0.000 1.027 229 V CB -0.478 31.433 31.823 0.146 0.000 0.646 229 V HN 0.228 nan 8.190 nan 0.000 0.447 230 E N -0.179 120.249 120.200 0.381 0.000 2.077 230 E HA -0.210 4.140 4.350 0.001 0.000 0.193 230 E C 2.172 178.996 176.600 0.374 0.000 0.989 230 E CA 1.841 58.474 56.400 0.388 0.000 0.800 230 E CB -0.185 29.759 29.700 0.408 0.000 0.746 230 E HN 0.607 nan 8.360 nan 0.000 0.452 231 T N 0.358 115.117 114.554 0.340 0.000 2.746 231 T HA -0.205 4.145 4.350 0.001 0.000 0.267 231 T C 1.787 176.628 174.700 0.235 0.000 1.039 231 T CA 1.499 63.754 62.100 0.258 0.000 1.142 231 T CB -0.279 68.722 68.868 0.222 0.000 0.866 231 T HN 0.167 nan 8.240 nan 0.000 0.444 232 Q N 0.196 120.138 119.800 0.236 0.000 2.124 232 Q HA -0.008 4.332 4.340 0.001 0.000 0.202 232 Q C 1.806 177.988 176.000 0.303 0.000 0.977 232 Q CA 1.357 57.292 55.803 0.219 0.000 0.850 232 Q CB -0.616 28.223 28.738 0.167 0.000 0.901 232 Q HN 0.546 nan 8.270 nan 0.000 0.429 233 F N 0.314 120.403 119.950 0.231 0.000 2.146 233 F HA -0.171 4.356 4.527 0.000 0.000 0.298 233 F C 2.039 178.068 175.800 0.382 0.000 1.096 233 F CA 1.443 59.628 58.000 0.309 0.000 1.275 233 F CB 0.005 39.191 39.000 0.311 0.000 1.008 233 F HN 0.130 nan 8.300 nan 0.000 0.480 234 Q N -0.194 119.908 119.800 0.504 0.000 2.170 234 Q HA -0.176 4.164 4.340 0.001 0.000 0.203 234 Q C 2.291 178.450 176.000 0.266 0.000 0.976 234 Q CA 1.138 57.145 55.803 0.339 0.000 0.858 234 Q CB -0.869 27.970 28.738 0.170 0.000 0.907 234 Q HN 0.432 nan 8.270 nan 0.000 0.433 235 L N -0.416 120.951 121.223 0.239 0.000 2.093 235 L HA -0.120 4.220 4.340 0.001 0.000 0.208 235 L C 2.011 179.015 176.870 0.225 0.000 1.085 235 L CA 1.629 56.588 54.840 0.199 0.000 0.755 235 L CB -0.719 41.439 42.059 0.165 0.000 0.904 235 L HN 0.288 nan 8.230 nan 0.000 0.435 236 W N 0.618 121.973 121.300 0.091 0.000 2.355 236 W HA -0.200 4.460 4.660 0.000 0.000 0.309 236 W C 2.661 179.206 176.519 0.044 0.000 1.206 236 W CA 1.928 59.332 57.345 0.099 0.000 1.284 236 W CB -0.117 29.318 29.460 -0.042 0.000 1.145 236 W HN -0.002 nan 8.180 nan 0.000 0.502 237 R N -0.938 119.733 120.500 0.285 0.000 2.096 237 R HA -0.189 4.151 4.340 0.001 0.000 0.235 237 R C 2.282 178.508 176.300 -0.123 0.000 1.127 237 R CA 1.784 57.968 56.100 0.141 0.000 0.968 237 R CB -1.069 29.440 30.300 0.349 0.000 0.861 237 R HN 0.270 nan 8.270 nan 0.000 0.440 238 F N 1.548 121.391 119.950 -0.179 0.000 2.113 238 F HA -0.116 4.412 4.527 0.000 0.000 0.297 238 F C 2.284 177.838 175.800 -0.410 0.000 1.103 238 F CA 1.412 59.270 58.000 -0.236 0.000 1.248 238 F CB 0.003 38.920 39.000 -0.138 0.000 0.999 238 F HN -0.193 nan 8.300 nan 0.000 0.475 239 R N -0.926 119.307 120.500 -0.445 0.000 2.120 239 R HA -0.197 4.144 4.340 0.001 0.000 0.234 239 R C 2.367 177.814 176.300 -1.422 0.000 1.123 239 R CA 1.488 57.126 56.100 -0.771 0.000 0.975 239 R CB -1.115 28.849 30.300 -0.561 0.000 0.866 239 R HN 0.554 nan 8.270 nan 0.000 0.446 240 H N 0.537 118.483 119.070 -1.874 0.000 2.270 240 H HA -0.131 4.425 4.556 0.001 0.000 0.299 240 H C 2.247 176.872 175.328 -1.173 0.000 1.077 240 H CA 1.578 56.350 56.048 -2.126 0.000 1.294 240 H CB 0.086 28.857 29.762 -1.651 0.000 1.371 240 H HN 0.046 nan 8.280 nan 0.000 0.491 241 M N 0.809 119.833 119.600 -0.960 0.000 2.108 241 M HA -0.174 4.306 4.480 0.001 0.000 0.261 241 M C 2.047 177.912 176.300 -0.725 0.000 1.066 241 M CA 1.479 56.304 55.300 -0.791 0.000 1.107 241 M CB -0.511 31.732 32.600 -0.595 0.000 1.356 241 M HN 0.288 nan 8.290 nan 0.000 0.406 242 R N -0.512 119.495 120.500 -0.822 0.000 2.115 242 R HA -0.039 4.302 4.340 0.001 0.000 0.230 242 R C 2.055 178.053 176.300 -0.505 0.000 1.111 242 R CA 1.776 57.475 56.100 -0.669 0.000 0.976 242 R CB -1.493 28.378 30.300 -0.715 0.000 0.870 242 R HN 0.455 nan 8.270 nan 0.000 0.445 243 T N 1.032 115.250 114.554 -0.560 0.000 2.812 243 T HA -0.047 4.304 4.350 0.001 0.000 0.264 243 T C 2.076 176.580 174.700 -0.327 0.000 1.042 243 T CA 1.212 63.090 62.100 -0.371 0.000 1.140 243 T CB -0.159 68.513 68.868 -0.326 0.000 0.870 243 T HN -0.049 nan 8.240 nan 0.000 0.445 244 V N 1.841 121.508 119.914 -0.412 0.000 2.332 244 V HA -0.221 3.900 4.120 0.001 0.000 0.248 244 V C 2.456 178.348 176.094 -0.337 0.000 1.055 244 V CA 1.845 63.940 62.300 -0.341 0.000 1.038 244 V CB -0.655 30.922 31.823 -0.410 0.000 0.651 244 V HN 0.473 nan 8.190 nan 0.000 0.450 245 M N 0.709 120.064 119.600 -0.407 0.000 2.080 245 M HA -0.241 4.239 4.480 0.001 0.000 0.260 245 M C 2.420 178.516 176.300 -0.340 0.000 1.068 245 M CA 2.218 57.250 55.300 -0.446 0.000 1.109 245 M CB -0.225 32.091 32.600 -0.472 0.000 1.342 245 M HN 0.428 nan 8.290 nan 0.000 0.405 246 R N -1.057 119.282 120.500 -0.268 0.000 2.276 246 R HA 0.013 4.354 4.340 0.001 0.000 0.203 246 R C 1.311 177.524 176.300 -0.145 0.000 1.017 246 R CA 0.981 56.971 56.100 -0.182 0.000 1.010 246 R CB -0.424 29.789 30.300 -0.146 0.000 0.900 246 R HN 0.302 nan 8.270 nan 0.000 0.469 247 V N 1.678 121.488 119.914 -0.174 0.000 2.436 247 V HA -0.000 4.120 4.120 0.001 0.000 0.240 247 V C 2.084 178.123 176.094 -0.092 0.000 1.040 247 V CA 1.326 63.533 62.300 -0.156 0.000 1.052 247 V CB 0.041 31.698 31.823 -0.277 0.000 0.707 247 V HN 0.494 nan 8.190 nan 0.000 0.469 248 I N -2.393 118.110 120.570 -0.113 0.000 4.082 248 I HA 0.660 4.830 4.170 0.001 0.000 0.337 248 I C 1.209 177.262 176.117 -0.107 0.000 1.352 248 I CA 0.557 61.827 61.300 -0.051 0.000 1.097 248 I CB 0.056 38.053 38.000 -0.005 0.000 1.048 248 I HN 0.319 nan 8.210 nan 0.000 0.393 249 G N 2.799 111.471 108.800 -0.212 0.000 2.583 249 G HA2 -0.348 3.612 3.960 0.001 0.000 0.292 249 G HA3 -0.348 3.612 3.960 0.001 0.000 0.292 249 G C -0.053 174.569 174.900 -0.464 0.000 1.203 249 G CA 0.739 45.634 45.100 -0.341 0.000 0.987 249 G HN 0.381 nan 8.290 nan 0.000 0.554 250 F N 2.807 122.729 119.950 -0.047 0.000 2.660 250 F HA 0.379 4.906 4.527 0.001 0.000 0.297 250 F C 1.497 177.278 175.800 -0.031 0.000 1.132 250 F CA 0.145 58.120 58.000 -0.042 0.000 1.372 250 F CB 0.334 39.313 39.000 -0.035 0.000 1.003 250 F HN 0.090 nan 8.300 nan 0.000 0.524 251 K N 1.038 121.478 120.400 0.066 0.000 2.258 251 K HA 0.287 4.607 4.320 0.001 0.000 0.264 251 K C 0.577 177.191 176.600 0.023 0.000 1.007 251 K CA -0.563 55.749 56.287 0.042 0.000 0.941 251 K CB 0.855 33.362 32.500 0.012 0.000 0.966 251 K HN 0.160 nan 8.250 nan 0.000 0.480 252 R N 0.465 120.977 120.500 0.020 0.000 2.694 252 R HA 0.057 4.397 4.340 0.001 0.000 0.268 252 R C 0.665 176.958 176.300 -0.012 0.000 1.061 252 R CA -0.193 55.912 56.100 0.009 0.000 1.133 252 R CB 0.338 30.643 30.300 0.009 0.000 1.020 252 R HN 0.731 nan 8.270 nan 0.000 0.475 253 G N -0.242 108.539 108.800 -0.031 0.000 2.539 253 G HA2 0.039 4.000 3.960 0.001 0.000 0.258 253 G HA3 0.039 4.000 3.960 0.001 0.000 0.258 253 G C 1.089 175.967 174.900 -0.035 0.000 1.202 253 G CA -0.440 44.632 45.100 -0.047 0.000 0.851 253 G HN 0.704 nan 8.290 nan 0.000 0.556 254 T N -1.391 113.150 114.554 -0.022 0.000 2.962 254 T HA -0.026 4.324 4.350 0.001 0.000 0.270 254 T C 2.251 176.945 174.700 -0.010 0.000 1.088 254 T CA 1.386 63.478 62.100 -0.014 0.000 1.127 254 T CB -0.097 68.772 68.868 0.002 0.000 0.883 254 T HN 0.575 nan 8.240 nan 0.000 0.493 255 G N 0.923 109.707 108.800 -0.027 0.000 2.408 255 G HA2 0.375 4.336 3.960 0.001 0.000 0.215 255 G HA3 0.375 4.336 3.960 0.001 0.000 0.215 255 G C 1.244 176.173 174.900 0.049 0.000 1.156 255 G CA 0.406 45.519 45.100 0.023 0.000 0.793 255 G HN 1.170 nan 8.290 nan 0.000 0.535 256 G N -1.037 107.767 108.800 0.006 0.000 2.370 256 G HA2 -0.025 3.935 3.960 0.001 0.000 0.174 256 G HA3 -0.025 3.935 3.960 0.001 0.000 0.174 256 G C 0.541 175.442 174.900 0.002 0.000 1.002 256 G CA 0.749 45.857 45.100 0.014 0.000 0.730 256 G HN 1.268 nan 8.290 nan 0.000 0.497 257 S N 0.126 115.799 115.700 -0.045 0.000 2.713 257 S HA 0.644 5.114 4.470 0.001 0.000 0.277 257 S C 1.814 176.412 174.600 -0.003 0.000 1.168 257 S CA 0.919 59.082 58.200 -0.062 0.000 0.994 257 S CB 1.468 64.488 63.200 -0.301 0.000 1.054 257 S HN 1.305 nan 8.310 nan 0.000 0.555 258 S N -0.386 115.355 115.700 0.069 0.000 2.555 258 S HA 0.374 4.845 4.470 0.001 0.000 0.230 258 S C 1.468 176.107 174.600 0.066 0.000 0.978 258 S CA 0.411 58.660 58.200 0.082 0.000 0.934 258 S CB -1.541 61.730 63.200 0.119 0.000 0.766 258 S HN 2.011 nan 8.310 nan 0.000 0.533 259 G N 1.108 109.931 108.800 0.039 0.000 2.650 259 G HA2 -0.360 3.601 3.960 0.001 0.000 0.264 259 G HA3 -0.360 3.601 3.960 0.001 0.000 0.264 259 G C 0.688 175.583 174.900 -0.009 0.000 1.263 259 G CA 0.044 45.135 45.100 -0.016 0.000 0.960 259 G HN 0.719 nan 8.290 nan 0.000 0.548 260 V N 2.409 122.276 119.914 -0.080 0.000 2.324 260 V HA -0.065 4.055 4.120 0.001 0.000 0.250 260 V C 3.269 179.348 176.094 -0.025 0.000 1.060 260 V CA 3.513 65.732 62.300 -0.135 0.000 1.042 260 V CB -1.397 30.281 31.823 -0.242 0.000 0.650 260 V HN 1.489 nan 8.190 nan 0.000 0.450 261 G N -0.984 107.859 108.800 0.071 0.000 2.476 261 G HA2 -0.350 3.611 3.960 0.001 0.000 0.218 261 G HA3 -0.350 3.611 3.960 0.001 0.000 0.218 261 G C 1.570 176.526 174.900 0.093 0.000 1.164 261 G CA 1.179 46.335 45.100 0.093 0.000 0.768 261 G HN 0.527 nan 8.290 nan 0.000 0.560 262 F N 1.051 121.002 119.950 0.002 0.000 2.146 262 F HA 0.101 4.629 4.527 0.001 0.000 0.298 262 F C 2.401 178.207 175.800 0.011 0.000 1.096 262 F CA 1.049 59.068 58.000 0.031 0.000 1.275 262 F CB -0.069 38.966 39.000 0.057 0.000 1.008 262 F HN 0.037 nan 8.300 nan 0.000 0.480 263 L N -0.008 121.235 121.223 0.032 0.000 2.201 263 L HA -0.166 4.175 4.340 0.001 0.000 0.212 263 L C 2.374 179.153 176.870 -0.152 0.000 1.105 263 L CA 1.058 55.834 54.840 -0.106 0.000 0.775 263 L CB -0.729 41.189 42.059 -0.235 0.000 0.913 263 L HN 0.234 nan 8.230 nan 0.000 0.440 264 Q N 0.590 120.318 119.800 -0.120 0.000 2.119 264 Q HA -0.205 4.136 4.340 0.001 0.000 0.201 264 Q C 2.109 178.055 176.000 -0.091 0.000 0.972 264 Q CA 1.626 57.378 55.803 -0.085 0.000 0.847 264 Q CB -0.062 28.651 28.738 -0.042 0.000 0.903 264 Q HN 0.483 nan 8.270 nan 0.000 0.433 265 Q N -0.846 118.867 119.800 -0.144 0.000 2.230 265 Q HA 0.034 4.374 4.340 0.001 0.000 0.202 265 Q C 1.912 177.800 176.000 -0.187 0.000 0.963 265 Q CA 0.920 56.628 55.803 -0.159 0.000 0.866 265 Q CB -0.111 28.514 28.738 -0.187 0.000 0.931 265 Q HN 0.478 nan 8.270 nan 0.000 0.452 266 A N 0.953 123.634 122.820 -0.231 0.000 1.972 266 A HA -0.120 4.201 4.320 0.001 0.000 0.219 266 A C 1.952 179.508 177.584 -0.047 0.000 1.169 266 A CA 0.902 52.859 52.037 -0.133 0.000 0.635 266 A CB -0.471 18.500 19.000 -0.048 0.000 0.810 266 A HN 0.297 nan 8.150 nan 0.000 0.446 267 L N -0.999 120.202 121.223 -0.036 0.000 2.465 267 L HA -0.087 4.254 4.340 0.001 0.000 0.224 267 L C 2.674 179.501 176.870 -0.072 0.000 1.145 267 L CA 0.633 55.467 54.840 -0.009 0.000 0.834 267 L CB -0.222 41.856 42.059 0.032 0.000 0.944 267 L HN 0.428 nan 8.230 nan 0.000 0.451 268 A N -0.512 122.252 122.820 -0.094 0.000 2.123 268 A HA 0.169 4.490 4.320 0.001 0.000 0.214 268 A C 1.107 178.599 177.584 -0.152 0.000 1.152 268 A CA -0.000 51.969 52.037 -0.112 0.000 0.728 268 A CB -0.142 18.804 19.000 -0.090 0.000 0.814 268 A HN 0.216 nan 8.150 nan 0.000 0.464 269 L N -0.107 121.008 121.223 -0.179 0.000 2.452 269 L HA 0.352 4.693 4.340 0.001 0.000 0.267 269 L C 0.511 177.149 176.870 -0.386 0.000 1.188 269 L CA 0.023 54.710 54.840 -0.255 0.000 0.821 269 L CB 1.045 42.941 42.059 -0.271 0.000 1.102 269 L HN 0.158 nan 8.230 nan 0.000 0.470 270 T N 0.180 114.480 114.554 -0.424 0.000 2.971 270 T HA 0.422 4.772 4.350 0.001 0.000 0.304 270 T C 0.396 174.795 174.700 -0.501 0.000 1.038 270 T CA -0.440 61.374 62.100 -0.477 0.000 1.007 270 T CB 0.703 69.400 68.868 -0.285 0.000 1.055 270 T HN 0.306 nan 8.240 nan 0.000 0.451 271 F N 2.770 122.426 119.950 -0.491 0.000 2.179 271 F HA 0.375 4.904 4.527 0.002 0.000 0.292 271 F C 0.745 176.128 175.800 -0.696 0.000 1.089 271 F CA 0.210 57.756 58.000 -0.757 0.000 1.295 271 F CB 0.092 38.184 39.000 -1.515 0.000 1.041 271 F HN 0.509 nan 8.300 nan 0.000 0.487 272 F N 0.929 120.821 119.950 -0.097 0.000 2.471 272 F HA 0.395 4.922 4.527 0.001 0.000 0.318 272 F C -1.735 174.053 175.800 -0.021 0.000 1.308 272 F CA -3.731 53.957 58.000 -0.520 0.000 1.162 272 F CB -0.825 37.758 39.000 -0.696 0.000 1.383 272 F HN -0.205 nan 8.300 nan 0.000 0.552 273 P HA -0.226 nan 4.420 nan 0.000 0.216 273 P C 0.921 178.395 177.300 0.290 0.000 1.153 273 P CA 1.796 65.054 63.100 0.264 0.000 0.858 273 P CB 0.499 32.326 31.700 0.211 0.000 0.789 274 E N -0.033 120.366 120.200 0.333 0.000 2.160 274 E HA -0.111 4.240 4.350 0.001 0.000 0.195 274 E C 2.236 178.864 176.600 0.047 0.000 0.991 274 E CA 0.862 57.442 56.400 0.300 0.000 0.810 274 E CB -1.003 29.027 29.700 0.550 0.000 0.742 274 E HN 0.288 nan 8.360 nan 0.000 0.466 275 L N -0.774 120.379 121.223 -0.116 0.000 2.141 275 L HA -0.097 4.244 4.340 0.001 0.000 0.209 275 L C 1.786 178.453 176.870 -0.338 0.000 1.094 275 L CA 0.912 55.526 54.840 -0.377 0.000 0.763 275 L CB -0.266 41.535 42.059 -0.430 0.000 0.908 275 L HN 0.143 nan 8.230 nan 0.000 0.437 276 F N -0.085 119.841 119.950 -0.040 0.000 2.335 276 F HA -0.095 4.432 4.527 0.001 0.000 0.296 276 F C 2.263 178.047 175.800 -0.026 0.000 1.091 276 F CA 0.693 58.672 58.000 -0.034 0.000 1.399 276 F CB -0.240 38.750 39.000 -0.017 0.000 1.067 276 F HN 0.053 nan 8.300 nan 0.000 0.520 277 D N -0.132 120.374 120.400 0.177 0.000 2.178 277 D HA -0.142 4.499 4.640 0.001 0.000 0.202 277 D C 2.463 178.809 176.300 0.076 0.000 0.974 277 D CA 0.891 54.966 54.000 0.125 0.000 0.841 277 D CB -0.665 40.222 40.800 0.144 0.000 0.953 277 D HN 0.150 nan 8.370 nan 0.000 0.478 278 V N 0.878 120.822 119.914 0.050 0.000 2.720 278 V HA -0.245 3.876 4.120 0.001 0.000 0.256 278 V C 2.174 178.236 176.094 -0.053 0.000 1.082 278 V CA 1.432 63.752 62.300 0.033 0.000 1.101 278 V CB -0.199 31.663 31.823 0.065 0.000 0.693 278 V HN -0.029 nan 8.190 nan 0.000 0.479 279 R N 0.825 121.267 120.500 -0.096 0.000 2.117 279 R HA -0.146 4.195 4.340 0.001 0.000 0.243 279 R C 2.429 178.708 176.300 -0.035 0.000 1.143 279 R CA 2.020 58.057 56.100 -0.104 0.000 0.968 279 R CB -1.245 29.018 30.300 -0.062 0.000 0.863 279 R HN 0.781 nan 8.270 nan 0.000 0.444 280 T N -2.784 111.771 114.554 0.003 0.000 3.007 280 T HA -0.071 4.280 4.350 0.001 0.000 0.270 280 T C 1.565 176.277 174.700 0.020 0.000 1.107 280 T CA 1.258 63.368 62.100 0.018 0.000 1.118 280 T CB -0.158 68.729 68.868 0.032 0.000 0.889 280 T HN 0.282 nan 8.240 nan 0.000 0.506 281 S N -0.271 115.443 115.700 0.023 0.000 2.540 281 S HA 0.348 4.818 4.470 0.001 0.000 0.222 281 S C 0.399 175.018 174.600 0.033 0.000 1.008 281 S CA -0.529 57.691 58.200 0.034 0.000 0.939 281 S CB -0.151 63.079 63.200 0.051 0.000 0.865 281 S HN 0.284 nan 8.310 nan 0.000 0.499 282 V N 3.105 123.026 119.914 0.012 0.000 2.493 282 V HA 0.433 4.554 4.120 0.001 0.000 0.292 282 V C 1.510 177.623 176.094 0.031 0.000 1.016 282 V CA 0.987 63.299 62.300 0.020 0.000 1.097 282 V CB -0.403 31.394 31.823 -0.043 0.000 0.947 282 V HN 0.818 nan 8.190 nan 0.000 0.479 283 G N 3.486 112.315 108.800 0.049 0.000 2.249 283 G HA2 -0.188 3.772 3.960 0.001 0.000 0.273 283 G HA3 -0.188 3.772 3.960 0.001 0.000 0.273 283 G C 0.101 175.022 174.900 0.034 0.000 1.036 283 G CA 0.418 45.544 45.100 0.043 0.000 0.824 283 G HN 0.995 nan 8.290 nan 0.000 0.504 284 V N 0.000 119.935 119.914 0.035 0.000 2.409 284 V HA 0.000 4.120 4.120 0.001 0.000 0.244 284 V CA 0.000 62.318 62.300 0.030 0.000 1.235 284 V CB 0.000 31.842 31.823 0.032 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556