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 1rhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQIGYFAS LEQYRPMDAL EQAIRAEKVG FDSVWVDDHF HPWYHDNAQS DATA SEQUENCE AQAWAWMGAA LQATKKVFIS TCITCPIMRY NPAIVAQTFA TLRQMYPGRV DATA SEQUENCE GVAVGAGEAM NEVPVTGEWP SVPVRQDMTV EAVKVMRMLW ESDKPVTFKG DATA SEQUENCE DYFTLDKAFL YTKPDDEVPL YFSGMGPKGA KLAGMYGDHL MTVAAAPSTL DATA SEQUENCE KNVTIPKFEE GAREAGKDPS KMEHAMLIWY SVDPDYDKAV EALRFWAGCL DATA SEQUENCE VPSMFKYKVY DPKEVQLHAN LVHCDTIKEN YMCATDAEEM IKEIERFKEA DATA SEQUENCE GINHFCLGNS SPDVNFGIDI FKEVIPAVRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.089 0.000 1.302 2 K N 2.063 122.443 120.400 -0.035 0.000 2.326 2 K HA 0.605 4.923 4.320 -0.002 0.000 0.275 2 K C -0.842 175.738 176.600 -0.034 0.000 1.018 2 K CA 0.342 56.611 56.287 -0.030 0.000 0.962 2 K CB 0.753 33.231 32.500 -0.036 0.000 0.953 2 K HN 0.727 nan 8.250 nan 0.000 0.475 3 T N 5.042 119.595 114.554 -0.003 0.000 2.814 3 T HA 0.169 4.518 4.350 -0.002 0.000 0.297 3 T C -0.453 174.241 174.700 -0.011 0.000 0.956 3 T CA -0.380 61.743 62.100 0.039 0.000 1.123 3 T CB 0.416 69.343 68.868 0.098 0.000 0.902 3 T HN 0.382 nan 8.240 nan 0.000 0.528 4 Q N 2.439 122.201 119.800 -0.063 0.000 2.342 4 Q HA 0.483 4.822 4.340 -0.002 0.000 0.267 4 Q C -0.786 175.241 176.000 0.045 0.000 1.038 4 Q CA -0.885 54.817 55.803 -0.169 0.000 0.832 4 Q CB 2.442 30.788 28.738 -0.652 0.000 1.323 4 Q HN 0.473 nan 8.270 nan 0.000 0.448 5 I N 1.776 122.414 120.570 0.114 0.000 2.382 5 I HA 0.445 4.614 4.170 -0.002 0.000 0.286 5 I C 0.351 176.735 176.117 0.445 0.000 1.002 5 I CA -0.211 61.234 61.300 0.242 0.000 1.135 5 I CB 1.046 39.069 38.000 0.039 0.000 1.288 5 I HN 0.592 nan 8.210 nan 0.000 0.448 6 G N 5.061 114.212 108.800 0.585 0.000 2.489 6 G HA2 0.515 4.474 3.960 -0.002 0.000 0.327 6 G HA3 0.515 4.474 3.960 -0.002 0.000 0.327 6 G C -1.979 173.218 174.900 0.496 0.000 1.189 6 G CA -0.414 45.104 45.100 0.697 0.000 0.962 6 G HN 0.411 nan 8.290 nan 0.000 0.486 7 Y N 0.458 120.823 120.300 0.108 0.000 2.335 7 Y HA 0.614 5.162 4.550 -0.003 0.000 0.338 7 Y C -1.171 174.751 175.900 0.037 0.000 0.977 7 Y CA -1.510 56.403 58.100 -0.312 0.000 1.114 7 Y CB 1.700 39.617 38.460 -0.905 0.000 1.182 7 Y HN 0.418 nan 8.280 nan 0.000 0.463 8 F N 6.247 125.815 119.950 -0.638 0.000 2.385 8 F HA 0.709 5.235 4.527 -0.003 0.000 0.360 8 F C -0.611 174.866 175.800 -0.537 0.000 1.122 8 F CA -0.760 56.995 58.000 -0.409 0.000 1.090 8 F CB 0.533 39.216 39.000 -0.528 0.000 1.150 8 F HN 0.614 nan 8.300 nan 0.000 0.472 9 A N 5.091 127.589 122.820 -0.536 0.000 2.341 9 A HA 0.443 4.761 4.320 -0.002 0.000 0.326 9 A C -0.086 177.121 177.584 -0.628 0.000 1.402 9 A CA -0.460 51.374 52.037 -0.338 0.000 0.957 9 A CB 0.114 19.107 19.000 -0.012 0.000 1.151 9 A HN 0.699 nan 8.150 nan 0.000 0.533 10 S N 2.191 117.681 115.700 -0.351 0.000 2.528 10 S HA 0.334 4.803 4.470 -0.002 0.000 0.277 10 S C 0.804 175.327 174.600 -0.129 0.000 1.297 10 S CA -0.458 57.599 58.200 -0.239 0.000 1.052 10 S CB 0.005 63.396 63.200 0.318 0.000 0.917 10 S HN 0.597 nan 8.310 nan 0.000 0.492 11 L N 4.300 125.389 121.223 -0.224 0.000 2.628 11 L HA 0.254 4.592 4.340 -0.002 0.000 0.229 11 L C 1.634 178.466 176.870 -0.062 0.000 1.137 11 L CA 0.227 54.951 54.840 -0.194 0.000 0.909 11 L CB -0.155 41.737 42.059 -0.278 0.000 1.137 11 L HN 0.697 nan 8.230 nan 0.000 0.470 12 E N -0.298 119.904 120.200 0.003 0.000 2.256 12 E HA -0.093 4.256 4.350 -0.002 0.000 0.198 12 E C 1.725 178.234 176.600 -0.150 0.000 0.908 12 E CA 0.123 56.539 56.400 0.026 0.000 0.915 12 E CB 0.305 30.105 29.700 0.167 0.000 0.890 12 E HN 0.326 nan 8.360 nan 0.000 0.484 13 Q N -0.271 119.258 119.800 -0.451 0.000 2.331 13 Q HA 0.004 4.343 4.340 -0.002 0.000 0.203 13 Q C -0.442 174.903 176.000 -1.091 0.000 0.944 13 Q CA 0.705 55.766 55.803 -1.238 0.000 0.892 13 Q CB 0.426 28.261 28.738 -1.505 0.000 0.983 13 Q HN 0.134 nan 8.270 nan 0.000 0.482 14 Y N -0.722 119.465 120.300 -0.187 0.000 2.576 14 Y HA 0.447 4.996 4.550 -0.002 0.000 0.346 14 Y C -0.343 175.505 175.900 -0.086 0.000 1.018 14 Y CA -1.413 56.614 58.100 -0.122 0.000 1.050 14 Y CB 1.179 39.586 38.460 -0.087 0.000 1.280 14 Y HN -0.210 nan 8.280 nan 0.000 0.474 15 R N 2.707 123.278 120.500 0.118 0.000 2.694 15 R HA 0.078 4.417 4.340 -0.002 0.000 0.268 15 R C -1.629 174.730 176.300 0.098 0.000 1.061 15 R CA -1.219 54.923 56.100 0.071 0.000 1.133 15 R CB 0.228 30.567 30.300 0.064 0.000 1.020 15 R HN 0.416 nan 8.270 nan 0.000 0.475 16 P HA -0.222 nan 4.420 nan 0.000 0.216 16 P C 1.014 178.509 177.300 0.325 0.000 1.150 16 P CA 1.464 64.679 63.100 0.193 0.000 0.837 16 P CB 0.115 31.960 31.700 0.241 0.000 0.786 17 M N 0.295 120.012 119.600 0.196 0.000 2.229 17 M HA -0.083 4.395 4.480 -0.002 0.000 0.264 17 M C 1.830 178.207 176.300 0.127 0.000 1.063 17 M CA 1.581 56.970 55.300 0.148 0.000 1.114 17 M CB -1.455 31.193 32.600 0.079 0.000 1.387 17 M HN -0.211 nan 8.290 nan 0.000 0.420 18 D N -0.338 120.128 120.400 0.109 0.000 2.117 18 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 18 D C 1.741 178.072 176.300 0.052 0.000 0.987 18 D CA 1.588 55.624 54.000 0.059 0.000 0.829 18 D CB 0.128 40.966 40.800 0.064 0.000 0.961 18 D HN 0.449 nan 8.370 nan 0.000 0.460 19 A N 0.843 123.739 122.820 0.126 0.000 1.933 19 A HA -0.156 4.162 4.320 -0.002 0.000 0.218 19 A C 2.196 180.006 177.584 0.376 0.000 1.175 19 A CA 0.986 53.108 52.037 0.142 0.000 0.628 19 A CB -0.662 18.336 19.000 -0.004 0.000 0.814 19 A HN 0.354 nan 8.150 nan 0.000 0.444 20 L N 0.218 121.728 121.223 0.478 0.000 2.017 20 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 20 L C 2.133 179.038 176.870 0.058 0.000 1.073 20 L CA 2.442 57.422 54.840 0.233 0.000 0.745 20 L CB -0.774 41.294 42.059 0.015 0.000 0.894 20 L HN 0.528 nan 8.230 nan 0.000 0.432 21 E N -0.979 119.243 120.200 0.036 0.000 2.110 21 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 21 E C 2.143 178.707 176.600 -0.060 0.000 0.988 21 E CA 1.386 57.772 56.400 -0.023 0.000 0.804 21 E CB -0.165 29.523 29.700 -0.020 0.000 0.745 21 E HN 0.651 nan 8.360 nan 0.000 0.458 22 Q N 0.232 119.994 119.800 -0.063 0.000 2.084 22 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 22 Q C 2.271 178.115 176.000 -0.259 0.000 0.978 22 Q CA 1.313 57.018 55.803 -0.163 0.000 0.844 22 Q CB -0.175 28.500 28.738 -0.104 0.000 0.898 22 Q HN 0.250 nan 8.270 nan 0.000 0.426 23 A N 0.891 123.667 122.820 -0.073 0.000 1.902 23 A HA -0.174 4.144 4.320 -0.002 0.000 0.217 23 A C 2.033 179.535 177.584 -0.135 0.000 1.181 23 A CA 1.142 53.135 52.037 -0.074 0.000 0.623 23 A CB -0.600 18.472 19.000 0.120 0.000 0.818 23 A HN 0.299 nan 8.150 nan 0.000 0.443 24 I N -1.147 119.357 120.570 -0.111 0.000 2.226 24 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 24 I C 2.720 178.778 176.117 -0.099 0.000 1.100 24 I CA 1.703 62.943 61.300 -0.099 0.000 1.374 24 I CB -0.284 37.665 38.000 -0.085 0.000 1.057 24 I HN 0.347 nan 8.210 nan 0.000 0.413 25 R N 1.051 121.475 120.500 -0.126 0.000 2.092 25 R HA -0.151 4.188 4.340 -0.002 0.000 0.231 25 R C 2.367 178.592 176.300 -0.125 0.000 1.119 25 R CA 1.424 57.458 56.100 -0.111 0.000 0.970 25 R CB -0.206 30.024 30.300 -0.116 0.000 0.864 25 R HN 0.359 nan 8.270 nan 0.000 0.440 26 A N 0.855 123.503 122.820 -0.287 0.000 1.902 26 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 26 A C 2.003 179.620 177.584 0.055 0.000 1.181 26 A CA 1.709 53.571 52.037 -0.291 0.000 0.623 26 A CB -0.579 17.867 19.000 -0.923 0.000 0.818 26 A HN 0.596 nan 8.150 nan 0.000 0.443 27 E N 0.003 120.193 120.200 -0.016 0.000 2.077 27 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 27 E C 1.932 178.563 176.600 0.051 0.000 0.989 27 E CA 1.529 57.956 56.400 0.044 0.000 0.800 27 E CB -0.125 29.572 29.700 -0.004 0.000 0.746 27 E HN 0.621 nan 8.360 nan 0.000 0.452 28 K N -0.093 120.319 120.400 0.020 0.000 2.097 28 K HA -0.089 4.229 4.320 -0.002 0.000 0.206 28 K C 2.057 178.680 176.600 0.039 0.000 1.049 28 K CA 1.196 57.495 56.287 0.020 0.000 0.933 28 K CB 0.067 32.569 32.500 0.002 0.000 0.717 28 K HN 0.062 nan 8.250 nan 0.000 0.442 29 V N -0.175 119.781 119.914 0.071 0.000 2.809 29 V HA -0.069 4.050 4.120 -0.002 0.000 0.256 29 V C 1.401 177.517 176.094 0.038 0.000 1.080 29 V CA 1.699 64.046 62.300 0.078 0.000 1.102 29 V CB 0.114 32.030 31.823 0.155 0.000 0.705 29 V HN 0.703 nan 8.190 nan 0.000 0.475 30 G N -1.483 107.358 108.800 0.068 0.000 2.198 30 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.156 30 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.156 30 G C -0.053 174.854 174.900 0.011 0.000 1.012 30 G CA -0.532 44.574 45.100 0.008 0.000 0.692 30 G HN 0.298 nan 8.290 nan 0.000 0.492 31 F N 1.793 121.757 119.950 0.023 0.000 2.553 31 F HA 0.305 4.832 4.527 -0.001 0.000 0.356 31 F C 1.547 177.393 175.800 0.077 0.000 1.142 31 F CA 0.504 58.539 58.000 0.058 0.000 1.322 31 F CB 0.651 39.693 39.000 0.070 0.000 1.126 31 F HN -0.034 nan 8.300 nan 0.000 0.599 32 D N 0.013 120.592 120.400 0.297 0.000 2.249 32 D HA -0.006 4.633 4.640 -0.002 0.000 0.205 32 D C 0.376 176.839 176.300 0.273 0.000 0.962 32 D CA 0.930 55.056 54.000 0.210 0.000 0.860 32 D CB 0.237 41.115 40.800 0.130 0.000 0.955 32 D HN 0.432 nan 8.370 nan 0.000 0.505 33 S N -0.951 114.977 115.700 0.380 0.000 2.625 33 S HA 0.597 5.066 4.470 -0.002 0.000 0.271 33 S C -0.936 173.819 174.600 0.257 0.000 1.161 33 S CA -0.902 57.494 58.200 0.327 0.000 0.820 33 S CB 2.630 66.153 63.200 0.539 0.000 1.137 33 S HN -0.166 nan 8.310 nan 0.000 0.470 34 V N 0.976 120.883 119.914 -0.013 0.000 2.709 34 V HA 0.651 4.770 4.120 -0.002 0.000 0.308 34 V C -1.623 174.326 176.094 -0.243 0.000 1.062 34 V CA -0.406 61.922 62.300 0.046 0.000 0.901 34 V CB 1.607 33.476 31.823 0.078 0.000 1.003 34 V HN 0.954 nan 8.190 nan 0.000 0.425 35 W N 2.784 124.106 121.300 0.036 0.000 2.844 35 W HA 0.816 5.474 4.660 -0.004 0.000 0.340 35 W C -0.641 175.784 176.519 -0.156 0.000 1.093 35 W CA -0.806 56.539 57.345 0.001 0.000 1.212 35 W CB 1.954 31.446 29.460 0.053 0.000 1.422 35 W HN 0.412 nan 8.180 nan 0.000 0.515 36 V N 3.572 123.527 119.914 0.068 0.000 2.760 36 V HA 0.415 4.534 4.120 -0.002 0.000 0.309 36 V C -1.004 175.080 176.094 -0.016 0.000 1.077 36 V CA -0.815 61.321 62.300 -0.272 0.000 0.910 36 V CB 1.546 33.166 31.823 -0.339 0.000 1.008 36 V HN 0.603 nan 8.190 nan 0.000 0.424 37 D N 3.715 124.051 120.400 -0.106 0.000 2.362 37 D HA 0.267 4.906 4.640 -0.002 0.000 0.242 37 D C -0.608 175.891 176.300 0.331 0.000 1.132 37 D CA -0.134 54.072 54.000 0.344 0.000 0.907 37 D CB 1.121 42.246 40.800 0.542 0.000 1.195 37 D HN 0.473 nan 8.370 nan 0.000 0.429 38 D N 0.265 120.956 120.400 0.486 0.000 2.438 38 D HA 0.185 4.824 4.640 -0.002 0.000 0.257 38 D C -1.147 175.403 176.300 0.418 0.000 1.148 38 D CA -0.401 53.858 54.000 0.432 0.000 0.902 38 D CB -0.021 41.071 40.800 0.488 0.000 1.062 38 D HN 0.372 nan 8.370 nan 0.000 0.518 39 H N 1.952 121.152 119.070 0.216 0.000 2.834 39 H HA 0.211 4.765 4.556 -0.002 0.000 0.369 39 H C -0.359 175.041 175.328 0.121 0.000 1.174 39 H CA -0.671 55.481 56.048 0.172 0.000 1.165 39 H CB 2.262 32.132 29.762 0.179 0.000 1.820 39 H HN 0.273 nan 8.280 nan 0.000 0.558 40 F N -0.069 119.900 119.950 0.031 0.000 2.490 40 F HA 0.177 4.703 4.527 -0.002 0.000 0.280 40 F C 0.288 176.142 175.800 0.091 0.000 1.030 40 F CA 0.440 58.419 58.000 -0.036 0.000 1.367 40 F CB 0.625 39.496 39.000 -0.214 0.000 1.131 40 F HN 0.450 nan 8.300 nan 0.000 0.632 41 H N 1.299 120.413 119.070 0.073 0.000 2.529 41 H HA 0.345 4.900 4.556 -0.002 0.000 0.348 41 H C -2.311 173.059 175.328 0.070 0.000 1.152 41 H CA -2.683 53.357 56.048 -0.013 0.000 1.202 41 H CB 1.740 31.512 29.762 0.017 0.000 1.562 41 H HN -0.100 nan 8.280 nan 0.000 0.515 42 P HA -0.032 nan 4.420 nan 0.000 0.282 42 P C -0.068 177.161 177.300 -0.118 0.000 1.259 42 P CA -0.483 62.615 63.100 -0.003 0.000 0.826 42 P CB 1.417 33.099 31.700 -0.030 0.000 1.064 43 W N 0.048 121.239 121.300 -0.181 0.000 2.825 43 W HA 0.057 4.715 4.660 -0.002 0.000 0.243 43 W C 0.581 176.865 176.519 -0.392 0.000 1.293 43 W CA 0.691 57.895 57.345 -0.234 0.000 1.403 43 W CB -0.164 29.157 29.460 -0.231 0.000 1.134 43 W HN 0.343 nan 8.180 nan 0.000 0.666 44 Y N -1.634 118.306 120.300 -0.599 0.000 2.571 44 Y HA 0.122 4.671 4.550 -0.002 0.000 0.341 44 Y C 1.233 176.864 175.900 -0.448 0.000 1.076 44 Y CA -1.174 56.499 58.100 -0.711 0.000 1.029 44 Y CB 0.949 38.463 38.460 -1.577 0.000 1.308 44 Y HN -0.194 nan 8.280 nan 0.000 0.461 45 H N 1.131 119.893 119.070 -0.514 0.000 2.388 45 H HA 0.079 4.634 4.556 -0.002 0.000 0.304 45 H C -0.612 174.620 175.328 -0.160 0.000 1.049 45 H CA 0.952 56.809 56.048 -0.318 0.000 1.371 45 H CB 0.426 29.982 29.762 -0.343 0.000 1.436 45 H HN 0.646 nan 8.280 nan 0.000 0.544 46 D N 2.569 122.906 120.400 -0.105 0.000 2.450 46 D HA -0.014 4.625 4.640 -0.002 0.000 0.247 46 D C 0.472 176.801 176.300 0.048 0.000 1.162 46 D CA 0.285 54.283 54.000 -0.003 0.000 0.879 46 D CB 0.145 41.023 40.800 0.130 0.000 1.163 46 D HN 0.356 nan 8.370 nan 0.000 0.472 47 N N -0.193 118.475 118.700 -0.053 0.000 2.714 47 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 47 N C -0.339 175.164 175.510 -0.012 0.000 1.117 47 N CA 1.040 54.072 53.050 -0.029 0.000 0.719 47 N CB -1.247 37.242 38.487 0.003 0.000 1.081 47 N HN 0.523 nan 8.380 nan 0.000 0.557 48 A N -0.336 122.465 122.820 -0.032 0.000 2.279 48 A HA 0.633 4.951 4.320 -0.002 0.000 0.303 48 A C 0.565 178.110 177.584 -0.064 0.000 1.108 48 A CA -0.192 51.861 52.037 0.026 0.000 0.830 48 A CB 1.245 20.253 19.000 0.014 0.000 1.106 48 A HN 0.110 nan 8.150 nan 0.000 0.493 49 Q N -0.490 119.284 119.800 -0.043 0.000 2.633 49 Q HA 0.691 5.029 4.340 -0.002 0.000 0.292 49 Q C -1.220 174.751 176.000 -0.047 0.000 1.089 49 Q CA -0.632 55.135 55.803 -0.060 0.000 0.811 49 Q CB 2.159 30.864 28.738 -0.054 0.000 1.472 49 Q HN 0.601 nan 8.270 nan 0.000 0.464 50 S N 0.050 115.714 115.700 -0.060 0.000 2.689 50 S HA 0.454 4.923 4.470 -0.002 0.000 0.151 50 S C -1.011 173.560 174.600 -0.049 0.000 1.155 50 S CA -0.336 57.840 58.200 -0.040 0.000 1.144 50 S CB 0.516 63.672 63.200 -0.074 0.000 1.526 50 S HN 0.623 nan 8.310 nan 0.000 0.419 51 A N 2.159 124.963 122.820 -0.028 0.000 2.322 51 A HA 0.619 4.938 4.320 -0.002 0.000 0.269 51 A C 0.389 177.988 177.584 0.025 0.000 1.094 51 A CA -0.259 51.775 52.037 -0.005 0.000 0.807 51 A CB 0.388 19.387 19.000 -0.001 0.000 1.047 51 A HN 0.534 nan 8.150 nan 0.000 0.487 52 Q N 0.859 120.690 119.800 0.052 0.000 2.293 52 Q HA 0.342 4.680 4.340 -0.002 0.000 0.263 52 Q C 0.989 177.065 176.000 0.126 0.000 1.002 52 Q CA 0.448 56.283 55.803 0.053 0.000 0.910 52 Q CB 1.307 30.056 28.738 0.019 0.000 1.185 52 Q HN 0.789 nan 8.270 nan 0.000 0.401 53 A N 5.078 127.985 122.820 0.146 0.000 1.969 53 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 53 A C 1.122 179.004 177.584 0.496 0.000 1.169 53 A CA 0.830 53.050 52.037 0.305 0.000 0.635 53 A CB -0.412 18.798 19.000 0.350 0.000 0.810 53 A HN 0.841 nan 8.150 nan 0.000 0.445 54 W N -0.306 121.084 121.300 0.150 0.000 2.409 54 W HA 0.119 4.777 4.660 -0.002 0.000 0.299 54 W C 2.721 179.259 176.519 0.033 0.000 1.203 54 W CA 0.303 57.663 57.345 0.025 0.000 1.298 54 W CB -1.414 27.993 29.460 -0.089 0.000 1.127 54 W HN 0.389 nan 8.180 nan 0.000 0.528 55 A N -0.407 122.593 122.820 0.300 0.000 1.902 55 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 55 A C 1.900 179.592 177.584 0.180 0.000 1.181 55 A CA 1.658 53.806 52.037 0.186 0.000 0.623 55 A CB -1.520 17.569 19.000 0.148 0.000 0.818 55 A HN 0.370 nan 8.150 nan 0.000 0.443 56 W N 0.120 121.455 121.300 0.059 0.000 2.358 56 W HA -0.167 4.491 4.660 -0.003 0.000 0.303 56 W C 2.187 178.704 176.519 -0.004 0.000 1.208 56 W CA 2.064 59.425 57.345 0.026 0.000 1.274 56 W CB -0.177 29.305 29.460 0.036 0.000 1.138 56 W HN 0.283 nan 8.180 nan 0.000 0.515 57 M N 0.122 119.888 119.600 0.277 0.000 2.159 57 M HA -0.099 4.380 4.480 -0.002 0.000 0.263 57 M C 2.306 178.481 176.300 -0.209 0.000 1.063 57 M CA 1.871 57.192 55.300 0.035 0.000 1.110 57 M CB -1.045 31.642 32.600 0.145 0.000 1.374 57 M HN 0.231 nan 8.290 nan 0.000 0.411 58 G N -0.213 108.514 108.800 -0.122 0.000 2.418 58 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 58 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 58 G C 1.557 176.321 174.900 -0.227 0.000 1.158 58 G CA 0.987 46.011 45.100 -0.128 0.000 0.771 58 G HN 0.548 nan 8.290 nan 0.000 0.545 59 A N 1.101 123.759 122.820 -0.271 0.000 1.902 59 A HA 0.301 4.620 4.320 -0.002 0.000 0.217 59 A C 2.805 180.094 177.584 -0.492 0.000 1.181 59 A CA 2.231 54.068 52.037 -0.334 0.000 0.623 59 A CB -0.750 18.045 19.000 -0.343 0.000 0.818 59 A HN 0.765 nan 8.150 nan 0.000 0.443 60 A N -0.407 121.960 122.820 -0.756 0.000 1.898 60 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 60 A C 2.155 179.407 177.584 -0.552 0.000 1.181 60 A CA 1.378 52.939 52.037 -0.793 0.000 0.620 60 A CB -0.565 17.670 19.000 -1.275 0.000 0.819 60 A HN 0.453 nan 8.150 nan 0.000 0.442 61 L N -1.001 119.860 121.223 -0.603 0.000 2.046 61 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 61 L C 2.839 179.253 176.870 -0.761 0.000 1.077 61 L CA 1.714 56.076 54.840 -0.797 0.000 0.747 61 L CB -0.342 40.956 42.059 -1.269 0.000 0.896 61 L HN 0.478 nan 8.230 nan 0.000 0.432 62 Q N 0.094 119.569 119.800 -0.542 0.000 2.119 62 Q HA -0.115 4.224 4.340 -0.002 0.000 0.201 62 Q C 2.075 177.980 176.000 -0.159 0.000 0.972 62 Q CA 1.823 57.508 55.803 -0.197 0.000 0.847 62 Q CB -0.150 28.551 28.738 -0.062 0.000 0.903 62 Q HN 0.423 nan 8.270 nan 0.000 0.433 63 A N -0.264 122.424 122.820 -0.221 0.000 2.067 63 A HA 0.088 4.407 4.320 -0.002 0.000 0.217 63 A C 1.186 178.681 177.584 -0.150 0.000 1.156 63 A CA 1.040 52.974 52.037 -0.172 0.000 0.683 63 A CB -0.584 18.294 19.000 -0.203 0.000 0.808 63 A HN 0.524 nan 8.150 nan 0.000 0.455 64 T N -3.988 110.457 114.554 -0.182 0.000 2.910 64 T HA 0.575 4.924 4.350 -0.002 0.000 0.279 64 T C 0.518 175.162 174.700 -0.092 0.000 0.989 64 T CA -0.380 61.640 62.100 -0.134 0.000 0.968 64 T CB 1.533 70.310 68.868 -0.151 0.000 1.135 64 T HN 0.170 nan 8.240 nan 0.000 0.562 65 K N -0.441 119.926 120.400 -0.055 0.000 2.286 65 K HA 0.296 4.614 4.320 -0.002 0.000 0.203 65 K C 1.662 178.260 176.600 -0.004 0.000 1.078 65 K CA -0.023 56.251 56.287 -0.021 0.000 0.957 65 K CB 0.366 32.860 32.500 -0.010 0.000 1.018 65 K HN 0.424 nan 8.250 nan 0.000 0.484 66 K N 0.553 120.953 120.400 -0.000 0.000 2.567 66 K HA 0.125 4.444 4.320 -0.002 0.000 0.218 66 K C 0.157 176.782 176.600 0.042 0.000 1.440 66 K CA 0.114 56.416 56.287 0.025 0.000 0.995 66 K CB 1.333 33.852 32.500 0.032 0.000 1.186 66 K HN -0.007 nan 8.250 nan 0.000 0.593 67 V N 0.870 120.802 119.914 0.030 0.000 2.901 67 V HA 0.072 4.190 4.120 -0.002 0.000 0.307 67 V C 0.254 176.393 176.094 0.073 0.000 1.084 67 V CA -0.453 61.888 62.300 0.068 0.000 1.184 67 V CB -0.209 31.645 31.823 0.052 0.000 0.941 67 V HN 0.081 nan 8.190 nan 0.000 0.493 68 F N 4.930 124.854 119.950 -0.044 0.000 2.443 68 F HA 0.698 5.225 4.527 -0.001 0.000 0.353 68 F C 0.043 175.708 175.800 -0.225 0.000 1.101 68 F CA -0.689 57.252 58.000 -0.098 0.000 1.226 68 F CB 0.435 39.406 39.000 -0.049 0.000 1.140 68 F HN 0.493 nan 8.300 nan 0.000 0.557 69 I N 4.997 125.080 120.570 -0.812 0.000 2.582 69 I HA 0.397 4.566 4.170 -0.002 0.000 0.292 69 I C -0.674 174.876 176.117 -0.945 0.000 1.066 69 I CA -0.653 60.223 61.300 -0.707 0.000 1.053 69 I CB 1.993 39.779 38.000 -0.356 0.000 1.241 69 I HN 0.596 nan 8.210 nan 0.000 0.421 70 S N 2.967 118.156 115.700 -0.853 0.000 2.579 70 S HA 0.604 5.072 4.470 -0.002 0.000 0.272 70 S C -0.419 174.078 174.600 -0.172 0.000 1.141 70 S CA -0.515 57.332 58.200 -0.588 0.000 0.843 70 S CB 1.837 64.529 63.200 -0.848 0.000 1.122 70 S HN 0.738 nan 8.310 nan 0.000 0.468 71 T N -0.390 114.186 114.554 0.037 0.000 2.788 71 T HA 0.511 4.860 4.350 -0.002 0.000 0.287 71 T C 0.211 175.102 174.700 0.317 0.000 1.007 71 T CA -0.502 61.726 62.100 0.212 0.000 1.005 71 T CB 0.884 69.909 68.868 0.261 0.000 1.012 71 T HN 0.901 nan 8.240 nan 0.000 0.530 72 C N 3.052 122.573 119.300 0.369 0.000 3.355 72 C HA 0.578 5.037 4.460 -0.002 0.000 0.287 72 C C -0.849 174.364 174.990 0.372 0.000 1.036 72 C CA -0.810 58.425 59.018 0.362 0.000 1.246 72 C CB -2.353 25.657 27.740 0.450 0.000 1.754 72 C HN 0.906 nan 8.230 nan 0.000 0.592 73 I N 0.419 121.192 120.570 0.339 0.000 3.239 73 I HA 0.828 4.996 4.170 -0.002 0.000 0.314 73 I C -0.158 176.135 176.117 0.293 0.000 1.126 73 I CA -0.543 60.914 61.300 0.262 0.000 0.973 73 I CB 1.670 39.782 38.000 0.186 0.000 1.252 73 I HN 0.137 nan 8.210 nan 0.000 0.463 74 T N 2.044 116.742 114.554 0.241 0.000 2.756 74 T HA 0.288 4.636 4.350 -0.002 0.000 0.290 74 T C -0.647 174.215 174.700 0.270 0.000 0.985 74 T CA -0.207 62.093 62.100 0.334 0.000 0.955 74 T CB 0.425 69.474 68.868 0.301 0.000 0.930 74 T HN 0.808 nan 8.240 nan 0.000 0.451 75 C N 8.328 127.821 119.300 0.322 0.000 2.442 75 C HA 0.421 4.879 4.460 -0.002 0.000 0.362 75 C C -1.337 173.836 174.990 0.305 0.000 1.242 75 C CA -1.726 57.430 59.018 0.229 0.000 1.741 75 C CB -0.259 27.591 27.740 0.184 0.000 2.378 75 C HN 0.637 nan 8.230 nan 0.000 0.549 76 P HA 0.151 nan 4.420 nan 0.000 0.254 76 P C 0.486 177.822 177.300 0.059 0.000 1.620 76 P CA 0.306 63.494 63.100 0.146 0.000 1.050 76 P CB -0.390 31.306 31.700 -0.007 0.000 1.539 77 I N -6.193 114.462 120.570 0.141 0.000 4.288 77 I HA 0.325 4.493 4.170 -0.002 0.000 0.331 77 I C 1.479 177.759 176.117 0.272 0.000 1.322 77 I CA -0.092 61.354 61.300 0.242 0.000 1.149 77 I CB 0.002 38.129 38.000 0.211 0.000 1.112 77 I HN -0.221 nan 8.210 nan 0.000 0.403 78 M N 1.277 120.972 119.600 0.159 0.000 2.616 78 M HA 0.253 4.732 4.480 -0.002 0.000 0.194 78 M C 2.047 178.366 176.300 0.033 0.000 1.946 78 M CA 0.212 55.572 55.300 0.101 0.000 1.196 78 M CB 0.022 32.655 32.600 0.056 0.000 1.356 78 M HN -0.013 nan 8.290 nan 0.000 0.599 79 R N 0.194 120.638 120.500 -0.094 0.000 2.189 79 R HA -0.017 4.322 4.340 -0.002 0.000 0.223 79 R C -0.599 175.619 176.300 -0.136 0.000 1.092 79 R CA 1.010 56.975 56.100 -0.225 0.000 0.989 79 R CB -0.198 29.824 30.300 -0.462 0.000 0.876 79 R HN 0.212 nan 8.270 nan 0.000 0.457 80 Y N 0.881 121.224 120.300 0.071 0.000 2.409 80 Y HA 0.323 4.872 4.550 -0.002 0.000 0.339 80 Y C -0.180 175.788 175.900 0.114 0.000 1.033 80 Y CA -2.488 55.696 58.100 0.140 0.000 1.094 80 Y CB 1.158 39.781 38.460 0.271 0.000 1.210 80 Y HN -0.038 nan 8.280 nan 0.000 0.456 81 N N 4.808 123.680 118.700 0.288 0.000 2.434 81 N HA 0.163 4.902 4.740 -0.002 0.000 0.272 81 N C -1.942 173.573 175.510 0.009 0.000 1.040 81 N CA -1.990 51.134 53.050 0.123 0.000 0.956 81 N CB 1.833 40.402 38.487 0.137 0.000 1.108 81 N HN 0.292 nan 8.380 nan 0.000 0.481 82 P HA -0.126 nan 4.420 nan 0.000 0.218 82 P C 0.836 177.999 177.300 -0.228 0.000 1.148 82 P CA 1.059 63.977 63.100 -0.305 0.000 0.822 82 P CB 0.211 31.529 31.700 -0.636 0.000 0.784 83 A N 0.101 122.824 122.820 -0.162 0.000 1.930 83 A HA -0.115 4.203 4.320 -0.002 0.000 0.217 83 A C 2.217 179.757 177.584 -0.074 0.000 1.175 83 A CA 1.196 53.161 52.037 -0.119 0.000 0.627 83 A CB -1.171 17.806 19.000 -0.039 0.000 0.815 83 A HN 0.036 nan 8.150 nan 0.000 0.443 84 I N -0.048 120.514 120.570 -0.013 0.000 2.315 84 I HA -0.138 4.031 4.170 -0.002 0.000 0.248 84 I C 2.455 178.514 176.117 -0.097 0.000 1.117 84 I CA 0.979 62.291 61.300 0.020 0.000 1.404 84 I CB -1.349 36.743 38.000 0.153 0.000 1.071 84 I HN 0.124 nan 8.210 nan 0.000 0.419 85 V N 1.540 121.389 119.914 -0.107 0.000 2.343 85 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 85 V C 2.868 178.934 176.094 -0.046 0.000 1.051 85 V CA 1.750 63.930 62.300 -0.200 0.000 1.036 85 V CB -1.166 30.613 31.823 -0.073 0.000 0.654 85 V HN 0.440 nan 8.190 nan 0.000 0.451 86 A N -0.815 121.934 122.820 -0.118 0.000 1.908 86 A HA -0.320 3.999 4.320 -0.002 0.000 0.218 86 A C 2.276 179.965 177.584 0.175 0.000 1.181 86 A CA 2.206 54.184 52.037 -0.099 0.000 0.627 86 A CB -0.556 18.137 19.000 -0.512 0.000 0.818 86 A HN 0.598 nan 8.150 nan 0.000 0.445 87 Q N -0.867 118.941 119.800 0.014 0.000 2.079 87 Q HA -0.154 4.185 4.340 -0.002 0.000 0.200 87 Q C 2.071 178.035 176.000 -0.061 0.000 0.974 87 Q CA 2.031 57.842 55.803 0.014 0.000 0.840 87 Q CB -0.280 28.451 28.738 -0.013 0.000 0.898 87 Q HN 0.619 nan 8.270 nan 0.000 0.430 88 T N 0.417 114.833 114.554 -0.231 0.000 2.684 88 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 88 T C 1.324 175.678 174.700 -0.576 0.000 1.036 88 T CA 1.653 63.445 62.100 -0.513 0.000 1.148 88 T CB -0.364 67.851 68.868 -1.088 0.000 0.863 88 T HN 0.275 nan 8.240 nan 0.000 0.436 89 F N 1.183 121.036 119.950 -0.162 0.000 2.367 89 F HA 0.249 4.775 4.527 -0.002 0.000 0.298 89 F C 2.550 178.306 175.800 -0.074 0.000 1.094 89 F CA 0.375 58.317 58.000 -0.097 0.000 1.409 89 F CB -0.589 38.392 39.000 -0.031 0.000 1.064 89 F HN 0.111 nan 8.300 nan 0.000 0.528 90 A N -0.330 122.565 122.820 0.125 0.000 1.898 90 A HA -0.149 4.169 4.320 -0.002 0.000 0.216 90 A C 2.249 179.805 177.584 -0.047 0.000 1.181 90 A CA 2.203 54.237 52.037 -0.004 0.000 0.620 90 A CB -1.232 17.837 19.000 0.114 0.000 0.819 90 A HN 0.297 nan 8.150 nan 0.000 0.442 91 T N 0.427 114.948 114.554 -0.056 0.000 2.708 91 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 91 T C 1.818 176.471 174.700 -0.078 0.000 1.037 91 T CA 1.525 63.582 62.100 -0.072 0.000 1.146 91 T CB -0.371 68.448 68.868 -0.081 0.000 0.865 91 T HN 0.362 nan 8.240 nan 0.000 0.435 92 L N 0.271 121.437 121.223 -0.096 0.000 2.093 92 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 92 L C 2.825 179.720 176.870 0.043 0.000 1.085 92 L CA 1.241 56.076 54.840 -0.008 0.000 0.755 92 L CB -0.398 41.605 42.059 -0.092 0.000 0.904 92 L HN 0.137 nan 8.230 nan 0.000 0.435 93 R N -0.266 120.223 120.500 -0.017 0.000 2.115 93 R HA -0.183 4.156 4.340 -0.002 0.000 0.230 93 R C 2.328 178.598 176.300 -0.050 0.000 1.111 93 R CA 1.117 57.205 56.100 -0.021 0.000 0.976 93 R CB -0.044 30.215 30.300 -0.068 0.000 0.870 93 R HN 0.378 nan 8.270 nan 0.000 0.445 94 Q N -0.008 119.746 119.800 -0.077 0.000 2.119 94 Q HA -0.156 4.182 4.340 -0.002 0.000 0.201 94 Q C 1.927 177.835 176.000 -0.153 0.000 0.972 94 Q CA 1.510 57.257 55.803 -0.094 0.000 0.847 94 Q CB 0.076 28.765 28.738 -0.081 0.000 0.903 94 Q HN 0.397 nan 8.270 nan 0.000 0.433 95 M N -0.798 118.667 119.600 -0.224 0.000 2.175 95 M HA -0.134 4.345 4.480 -0.002 0.000 0.264 95 M C -0.049 175.782 176.300 -0.780 0.000 1.063 95 M CA 1.254 56.246 55.300 -0.512 0.000 1.119 95 M CB 0.339 32.557 32.600 -0.636 0.000 1.377 95 M HN 0.089 nan 8.290 nan 0.000 0.415 96 Y N -0.758 119.503 120.300 -0.064 0.000 2.748 96 Y HA 0.362 4.911 4.550 -0.003 0.000 0.359 96 Y C -2.351 173.522 175.900 -0.045 0.000 1.030 96 Y CA -2.845 55.220 58.100 -0.058 0.000 1.169 96 Y CB -0.189 38.223 38.460 -0.079 0.000 1.127 96 Y HN -0.045 nan 8.280 nan 0.000 0.644 97 P HA -0.015 nan 4.420 nan 0.000 0.261 97 P C 1.058 178.395 177.300 0.061 0.000 1.173 97 P CA 1.632 64.745 63.100 0.022 0.000 0.760 97 P CB 0.691 32.389 31.700 -0.004 0.000 0.783 98 G N 3.221 112.061 108.800 0.067 0.000 2.186 98 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.266 98 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.266 98 G C 0.844 175.861 174.900 0.196 0.000 0.982 98 G CA 0.177 45.344 45.100 0.113 0.000 0.670 98 G HN 0.599 nan 8.290 nan 0.000 0.533 99 R N -1.016 119.570 120.500 0.145 0.000 2.472 99 R HA 0.409 4.748 4.340 -0.002 0.000 0.279 99 R C -0.100 176.089 176.300 -0.185 0.000 0.953 99 R CA 0.114 56.274 56.100 0.101 0.000 1.088 99 R CB 1.267 31.593 30.300 0.044 0.000 1.197 99 R HN 0.287 nan 8.270 nan 0.000 0.536 100 V N 0.122 119.943 119.914 -0.155 0.000 2.588 100 V HA 0.698 4.816 4.120 -0.002 0.000 0.304 100 V C 0.152 176.081 176.094 -0.275 0.000 1.042 100 V CA -0.863 61.234 62.300 -0.338 0.000 0.877 100 V CB 1.904 33.677 31.823 -0.084 0.000 0.996 100 V HN 0.297 nan 8.190 nan 0.000 0.425 101 G N 1.751 110.262 108.800 -0.481 0.000 2.733 101 G HA2 0.757 4.716 3.960 -0.002 0.000 0.288 101 G HA3 0.757 4.716 3.960 -0.002 0.000 0.288 101 G C -1.858 172.958 174.900 -0.140 0.000 1.373 101 G CA -0.754 44.319 45.100 -0.044 0.000 0.895 101 G HN 0.762 nan 8.290 nan 0.000 0.479 102 V N -0.903 118.980 119.914 -0.052 0.000 2.971 102 V HA 0.869 4.988 4.120 -0.002 0.000 0.309 102 V C -0.754 175.383 176.094 0.071 0.000 1.130 102 V CA -0.210 61.880 62.300 -0.350 0.000 0.964 102 V CB 1.863 33.170 31.823 -0.860 0.000 1.029 102 V HN 1.670 nan 8.190 nan 0.000 0.427 103 A N 4.754 127.609 122.820 0.057 0.000 2.365 103 A HA 0.956 5.275 4.320 -0.002 0.000 0.318 103 A C -0.744 176.886 177.584 0.078 0.000 1.091 103 A CA -0.100 52.062 52.037 0.208 0.000 0.763 103 A CB 1.863 21.017 19.000 0.257 0.000 1.248 103 A HN 1.937 nan 8.150 nan 0.000 0.442 104 V N -0.986 118.943 119.914 0.024 0.000 3.074 104 V HA 1.069 5.188 4.120 -0.002 0.000 0.314 104 V C 0.079 176.061 176.094 -0.187 0.000 1.117 104 V CA -0.061 62.186 62.300 -0.088 0.000 1.014 104 V CB 1.444 33.155 31.823 -0.186 0.000 1.057 104 V HN 1.974 nan 8.190 nan 0.000 0.438 105 G N -0.585 108.129 108.800 -0.144 0.000 2.559 105 G HA2 0.662 4.621 3.960 -0.002 0.000 0.291 105 G HA3 0.662 4.621 3.960 -0.002 0.000 0.291 105 G C 0.194 175.088 174.900 -0.009 0.000 1.424 105 G CA -0.071 44.967 45.100 -0.102 0.000 0.786 105 G HN 1.504 nan 8.290 nan 0.000 0.485 106 A N -1.068 121.788 122.820 0.060 0.000 2.216 106 A HA 0.531 4.849 4.320 -0.002 0.000 0.214 106 A C 1.664 179.349 177.584 0.169 0.000 1.160 106 A CA 1.938 54.032 52.037 0.094 0.000 0.725 106 A CB -0.929 18.135 19.000 0.108 0.000 0.784 106 A HN 2.791 nan 8.150 nan 0.000 0.472 107 G N -1.484 107.459 108.800 0.238 0.000 2.661 107 G HA2 0.052 4.010 3.960 -0.002 0.000 0.685 107 G HA3 0.052 4.010 3.960 -0.002 0.000 0.685 107 G C -0.903 174.249 174.900 0.420 0.000 1.298 107 G CA -0.313 44.971 45.100 0.307 0.000 0.855 107 G HN 0.475 nan 8.290 nan 0.000 0.560 108 E N -0.475 119.864 120.200 0.232 0.000 2.314 108 E HA 0.616 4.965 4.350 -0.002 0.000 0.272 108 E C 0.961 177.253 176.600 -0.513 0.000 0.884 108 E CA -0.436 55.935 56.400 -0.048 0.000 0.753 108 E CB 1.855 31.438 29.700 -0.195 0.000 1.213 108 E HN 1.115 nan 8.360 nan 0.000 0.432 109 A N 3.187 125.354 122.820 -1.088 0.000 1.972 109 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 109 A C 2.036 179.221 177.584 -0.664 0.000 1.169 109 A CA 1.792 52.930 52.037 -1.499 0.000 0.635 109 A CB -0.779 17.278 19.000 -1.572 0.000 0.810 109 A HN 0.823 nan 8.150 nan 0.000 0.446 110 M N -1.235 118.086 119.600 -0.466 0.000 2.358 110 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 110 M C 1.047 177.237 176.300 -0.184 0.000 1.064 110 M CA 2.064 57.226 55.300 -0.229 0.000 1.093 110 M CB -0.539 31.877 32.600 -0.306 0.000 1.401 110 M HN 0.244 nan 8.290 nan 0.000 0.440 111 N N 0.506 119.045 118.700 -0.269 0.000 2.439 111 N HA -0.004 4.735 4.740 -0.002 0.000 0.176 111 N C 1.552 176.898 175.510 -0.272 0.000 1.029 111 N CA 0.899 53.829 53.050 -0.200 0.000 0.886 111 N CB -0.014 38.339 38.487 -0.222 0.000 1.057 111 N HN 0.455 nan 8.380 nan 0.000 0.437 112 E N 0.965 121.011 120.200 -0.257 0.000 2.086 112 E HA 0.047 4.396 4.350 -0.002 0.000 0.190 112 E C 2.211 178.656 176.600 -0.258 0.000 0.975 112 E CA 0.360 56.643 56.400 -0.195 0.000 0.813 112 E CB -0.316 29.425 29.700 0.068 0.000 0.768 112 E HN 0.033 nan 8.360 nan 0.000 0.457 113 V N 2.035 121.736 119.914 -0.354 0.000 2.307 113 V HA -0.166 3.953 4.120 -0.002 0.000 0.245 113 V C -0.787 175.010 176.094 -0.496 0.000 1.045 113 V CA 1.811 63.835 62.300 -0.459 0.000 1.024 113 V CB -1.662 29.681 31.823 -0.800 0.000 0.651 113 V HN 0.156 nan 8.190 nan 0.000 0.449 114 P HA -0.119 nan 4.420 nan 0.000 0.218 114 P C 1.321 178.378 177.300 -0.406 0.000 1.146 114 P CA 1.715 64.597 63.100 -0.363 0.000 0.813 114 P CB -0.105 31.362 31.700 -0.388 0.000 0.778 115 V N -5.388 114.219 119.914 -0.511 0.000 3.380 115 V HA 0.276 4.395 4.120 -0.002 0.000 0.307 115 V C 1.249 177.165 176.094 -0.297 0.000 1.434 115 V CA 0.959 62.978 62.300 -0.469 0.000 1.075 115 V CB -0.554 30.842 31.823 -0.712 0.000 0.954 115 V HN 0.180 nan 8.190 nan 0.000 0.444 116 T N -5.099 109.306 114.554 -0.247 0.000 3.051 116 T HA 0.396 4.745 4.350 -0.002 0.000 0.254 116 T C 1.746 176.367 174.700 -0.131 0.000 0.916 116 T CA 1.102 63.108 62.100 -0.155 0.000 0.894 116 T CB 0.509 69.311 68.868 -0.111 0.000 1.251 116 T HN 1.613 nan 8.240 nan 0.000 0.517 117 G N 1.509 110.201 108.800 -0.180 0.000 2.162 117 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.260 117 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.260 117 G C -0.256 174.585 174.900 -0.098 0.000 0.976 117 G CA 0.458 45.460 45.100 -0.163 0.000 0.655 117 G HN 0.736 nan 8.290 nan 0.000 0.533 118 E N -1.169 119.001 120.200 -0.050 0.000 2.244 118 E HA 0.593 4.942 4.350 -0.002 0.000 0.266 118 E C -0.878 175.841 176.600 0.198 0.000 0.914 118 E CA -1.009 55.413 56.400 0.036 0.000 0.794 118 E CB 1.870 31.578 29.700 0.013 0.000 1.210 118 E HN 0.301 nan 8.360 nan 0.000 0.414 119 W N 4.740 125.991 121.300 -0.081 0.000 2.527 119 W HA 0.218 4.876 4.660 -0.003 0.000 0.293 119 W C -2.787 173.719 176.519 -0.022 0.000 1.036 119 W CA -1.404 55.907 57.345 -0.056 0.000 1.233 119 W CB 1.222 30.653 29.460 -0.049 0.000 1.116 119 W HN 0.524 nan 8.180 nan 0.000 0.335 120 P HA 0.180 nan 4.420 nan 0.000 0.276 120 P C 0.245 177.200 177.300 -0.576 0.000 1.261 120 P CA -0.031 62.824 63.100 -0.408 0.000 0.800 120 P CB 1.014 32.529 31.700 -0.309 0.000 1.066 121 S N -0.763 114.753 115.700 -0.308 0.000 2.589 121 S HA 0.061 4.530 4.470 -0.002 0.000 0.265 121 S C 1.461 175.928 174.600 -0.221 0.000 1.342 121 S CA -0.588 57.482 58.200 -0.216 0.000 1.005 121 S CB -0.037 63.109 63.200 -0.089 0.000 0.909 121 S HN 0.208 nan 8.310 nan 0.000 0.555 122 V N 2.398 122.247 119.914 -0.107 0.000 2.287 122 V HA -0.092 4.026 4.120 -0.002 0.000 0.248 122 V C -0.323 175.748 176.094 -0.039 0.000 1.053 122 V CA 2.008 64.275 62.300 -0.054 0.000 1.027 122 V CB -1.892 29.953 31.823 0.037 0.000 0.646 122 V HN 0.823 nan 8.190 nan 0.000 0.447 123 P HA -0.086 nan 4.420 nan 0.000 0.218 123 P C 1.873 179.161 177.300 -0.019 0.000 1.149 123 P CA 1.324 64.425 63.100 0.003 0.000 0.817 123 P CB -0.030 31.680 31.700 0.017 0.000 0.785 124 V N 0.783 120.659 119.914 -0.064 0.000 2.358 124 V HA -0.161 3.957 4.120 -0.002 0.000 0.246 124 V C 2.835 178.816 176.094 -0.188 0.000 1.047 124 V CA 1.711 63.953 62.300 -0.096 0.000 1.035 124 V CB -1.068 30.686 31.823 -0.114 0.000 0.658 124 V HN 0.048 nan 8.190 nan 0.000 0.452 125 R N -0.404 119.972 120.500 -0.206 0.000 2.096 125 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 125 R C 2.405 178.653 176.300 -0.087 0.000 1.127 125 R CA 1.420 57.398 56.100 -0.204 0.000 0.968 125 R CB -0.275 29.874 30.300 -0.252 0.000 0.861 125 R HN 0.610 nan 8.270 nan 0.000 0.440 126 Q N 0.180 119.969 119.800 -0.019 0.000 2.079 126 Q HA -0.189 4.150 4.340 -0.002 0.000 0.200 126 Q C 1.590 177.634 176.000 0.073 0.000 0.974 126 Q CA 1.534 57.382 55.803 0.076 0.000 0.840 126 Q CB -0.084 28.720 28.738 0.110 0.000 0.898 126 Q HN 0.238 nan 8.270 nan 0.000 0.430 127 D N 0.297 120.712 120.400 0.026 0.000 2.117 127 D HA -0.137 4.501 4.640 -0.002 0.000 0.197 127 D C 1.749 178.061 176.300 0.021 0.000 0.987 127 D CA 1.234 55.270 54.000 0.060 0.000 0.829 127 D CB 0.071 40.937 40.800 0.110 0.000 0.961 127 D HN 0.151 nan 8.370 nan 0.000 0.460 128 M N -0.628 118.838 119.600 -0.224 0.000 2.175 128 M HA -0.103 4.375 4.480 -0.002 0.000 0.264 128 M C 2.085 178.442 176.300 0.095 0.000 1.063 128 M CA 1.338 56.451 55.300 -0.312 0.000 1.119 128 M CB -0.199 32.073 32.600 -0.546 0.000 1.377 128 M HN -0.029 nan 8.290 nan 0.000 0.415 129 T N 0.272 114.857 114.554 0.051 0.000 2.821 129 T HA -0.081 4.267 4.350 -0.002 0.000 0.267 129 T C 1.893 176.656 174.700 0.106 0.000 1.046 129 T CA 1.176 63.313 62.100 0.063 0.000 1.139 129 T CB -0.261 68.616 68.868 0.015 0.000 0.871 129 T HN 0.141 nan 8.240 nan 0.000 0.454 130 V N 1.342 121.326 119.914 0.118 0.000 2.358 130 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 130 V C 2.509 178.578 176.094 -0.042 0.000 1.047 130 V CA 1.725 63.999 62.300 -0.042 0.000 1.035 130 V CB -0.491 31.176 31.823 -0.260 0.000 0.658 130 V HN 0.533 nan 8.190 nan 0.000 0.452 131 E N 0.050 120.328 120.200 0.129 0.000 2.150 131 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 131 E C 2.227 178.967 176.600 0.233 0.000 0.985 131 E CA 1.107 57.662 56.400 0.258 0.000 0.814 131 E CB -0.165 29.841 29.700 0.510 0.000 0.752 131 E HN 0.580 nan 8.360 nan 0.000 0.466 132 A N 0.374 123.308 122.820 0.190 0.000 1.902 132 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 132 A C 2.367 179.844 177.584 -0.179 0.000 1.181 132 A CA 1.291 53.236 52.037 -0.154 0.000 0.623 132 A CB -0.614 18.247 19.000 -0.232 0.000 0.818 132 A HN 0.218 nan 8.150 nan 0.000 0.443 133 V N 0.299 120.159 119.914 -0.091 0.000 2.407 133 V HA -0.274 3.844 4.120 -0.002 0.000 0.248 133 V C 2.541 178.554 176.094 -0.135 0.000 1.055 133 V CA 2.398 64.647 62.300 -0.085 0.000 1.049 133 V CB -0.635 31.248 31.823 0.099 0.000 0.662 133 V HN 0.723 nan 8.190 nan 0.000 0.455 134 K N -0.063 120.258 120.400 -0.131 0.000 2.057 134 K HA -0.168 4.150 4.320 -0.002 0.000 0.207 134 K C 2.069 178.490 176.600 -0.298 0.000 1.049 134 K CA 1.724 57.899 56.287 -0.186 0.000 0.931 134 K CB -0.230 32.153 32.500 -0.195 0.000 0.714 134 K HN 0.300 nan 8.250 nan 0.000 0.440 135 V N 1.494 121.223 119.914 -0.309 0.000 2.295 135 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 135 V C 2.380 178.248 176.094 -0.377 0.000 1.049 135 V CA 2.086 64.189 62.300 -0.329 0.000 1.024 135 V CB -0.359 31.331 31.823 -0.222 0.000 0.648 135 V HN 0.412 nan 8.190 nan 0.000 0.447 136 M N -1.006 118.309 119.600 -0.475 0.000 2.086 136 M HA -0.182 4.297 4.480 -0.002 0.000 0.261 136 M C 2.437 178.223 176.300 -0.856 0.000 1.067 136 M CA 1.909 56.712 55.300 -0.829 0.000 1.116 136 M CB -0.497 31.519 32.600 -0.973 0.000 1.348 136 M HN 0.160 nan 8.290 nan 0.000 0.407 137 R N -0.076 120.160 120.500 -0.440 0.000 2.081 137 R HA -0.067 4.271 4.340 -0.002 0.000 0.235 137 R C 2.192 178.448 176.300 -0.073 0.000 1.131 137 R CA 1.482 57.516 56.100 -0.111 0.000 0.960 137 R CB -0.333 29.971 30.300 0.006 0.000 0.856 137 R HN 0.408 nan 8.270 nan 0.000 0.436 138 M N 0.390 119.895 119.600 -0.157 0.000 2.108 138 M HA -0.216 4.263 4.480 -0.002 0.000 0.261 138 M C 2.211 178.461 176.300 -0.084 0.000 1.066 138 M CA 1.729 56.960 55.300 -0.115 0.000 1.107 138 M CB -0.285 32.205 32.600 -0.183 0.000 1.356 138 M HN 0.161 nan 8.290 nan 0.000 0.406 139 L N -1.642 119.483 121.223 -0.165 0.000 2.109 139 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 139 L C 2.326 179.182 176.870 -0.024 0.000 1.086 139 L CA 0.826 55.582 54.840 -0.140 0.000 0.760 139 L CB -0.527 41.399 42.059 -0.222 0.000 0.910 139 L HN 0.451 nan 8.230 nan 0.000 0.437 140 W N 0.698 121.940 121.300 -0.096 0.000 2.436 140 W HA -0.090 4.569 4.660 -0.002 0.000 0.284 140 W C 2.303 178.774 176.519 -0.080 0.000 1.225 140 W CA 0.784 58.076 57.345 -0.089 0.000 1.271 140 W CB -0.437 28.993 29.460 -0.050 0.000 1.114 140 W HN 0.265 nan 8.180 nan 0.000 0.559 141 E N -0.795 119.517 120.200 0.185 0.000 2.415 141 E HA 0.032 4.381 4.350 -0.002 0.000 0.197 141 E C 0.665 177.306 176.600 0.068 0.000 1.007 141 E CA 0.095 56.560 56.400 0.107 0.000 0.890 141 E CB 0.174 29.934 29.700 0.101 0.000 0.891 141 E HN -0.156 nan 8.360 nan 0.000 0.496 142 S N 1.272 117.006 115.700 0.058 0.000 2.565 142 S HA 0.058 4.527 4.470 -0.002 0.000 0.276 142 S C -0.026 174.673 174.600 0.164 0.000 1.326 142 S CA -0.272 57.982 58.200 0.091 0.000 1.045 142 S CB 0.912 64.170 63.200 0.098 0.000 0.918 142 S HN 0.112 nan 8.310 nan 0.000 0.505 143 D N 0.598 121.108 120.400 0.184 0.000 2.369 143 D HA 0.098 4.736 4.640 -0.002 0.000 0.211 143 D C 0.436 176.867 176.300 0.218 0.000 1.077 143 D CA 0.171 54.314 54.000 0.239 0.000 0.842 143 D CB 0.377 41.245 40.800 0.113 0.000 0.947 143 D HN 0.377 nan 8.370 nan 0.000 0.509 144 K N -0.132 120.380 120.400 0.186 0.000 2.509 144 K HA 0.528 4.847 4.320 -0.002 0.000 0.266 144 K C -3.297 173.376 176.600 0.121 0.000 0.987 144 K CA -2.035 54.238 56.287 -0.023 0.000 0.868 144 K CB 0.780 33.261 32.500 -0.030 0.000 1.421 144 K HN -0.350 nan 8.250 nan 0.000 0.444 145 P HA 0.027 nan 4.420 nan 0.000 0.266 145 P C -0.531 176.839 177.300 0.117 0.000 1.195 145 P CA -0.424 62.751 63.100 0.125 0.000 0.768 145 P CB 0.599 32.322 31.700 0.038 0.000 0.838 146 V N -0.055 119.941 119.914 0.135 0.000 2.628 146 V HA 0.725 4.844 4.120 -0.002 0.000 0.306 146 V C -0.401 175.769 176.094 0.126 0.000 1.045 146 V CA -0.391 61.976 62.300 0.111 0.000 0.905 146 V CB 2.003 33.879 31.823 0.088 0.000 0.997 146 V HN 0.368 nan 8.190 nan 0.000 0.436 147 T N 5.313 119.948 114.554 0.135 0.000 2.807 147 T HA 0.728 5.077 4.350 -0.002 0.000 0.279 147 T C -1.199 173.640 174.700 0.232 0.000 0.993 147 T CA -0.068 62.121 62.100 0.148 0.000 0.970 147 T CB 1.023 69.949 68.868 0.097 0.000 0.950 147 T HN 0.850 nan 8.240 nan 0.000 0.441 148 F N 3.058 123.032 119.950 0.041 0.000 2.605 148 F HA 0.616 5.142 4.527 -0.002 0.000 0.320 148 F C -1.221 174.603 175.800 0.040 0.000 1.159 148 F CA -0.984 57.039 58.000 0.039 0.000 0.999 148 F CB 1.453 40.481 39.000 0.046 0.000 1.258 148 F HN 0.299 nan 8.300 nan 0.000 0.464 149 K N 4.847 124.844 120.400 -0.671 0.000 2.527 149 K HA 0.607 4.926 4.320 -0.002 0.000 0.240 149 K C -0.271 175.780 176.600 -0.915 0.000 0.989 149 K CA -0.294 55.650 56.287 -0.571 0.000 0.985 149 K CB 1.008 33.337 32.500 -0.286 0.000 1.221 149 K HN 0.796 nan 8.250 nan 0.000 0.458 150 G N 1.260 109.459 108.800 -1.001 0.000 2.532 150 G HA2 0.101 4.060 3.960 -0.002 0.000 0.291 150 G HA3 0.101 4.060 3.960 -0.002 0.000 0.291 150 G C 0.050 174.699 174.900 -0.418 0.000 1.349 150 G CA -0.502 44.184 45.100 -0.691 0.000 1.038 150 G HN 0.588 nan 8.290 nan 0.000 0.518 151 D N -1.183 118.951 120.400 -0.444 0.000 2.224 151 D HA -0.032 4.607 4.640 -0.002 0.000 0.205 151 D C 1.367 177.124 176.300 -0.904 0.000 0.965 151 D CA 1.445 55.014 54.000 -0.719 0.000 0.852 151 D CB 0.218 40.412 40.800 -1.009 0.000 0.947 151 D HN 0.444 nan 8.370 nan 0.000 0.494 152 Y N -1.663 118.424 120.300 -0.355 0.000 2.652 152 Y HA 0.249 4.797 4.550 -0.002 0.000 0.275 152 Y C 0.573 176.037 175.900 -0.726 0.000 1.133 152 Y CA -0.347 57.358 58.100 -0.659 0.000 1.246 152 Y CB 0.289 38.071 38.460 -1.130 0.000 1.334 152 Y HN -0.233 nan 8.280 nan 0.000 0.493 153 F N -0.212 119.855 119.950 0.196 0.000 2.538 153 F HA 0.650 5.175 4.527 -0.002 0.000 0.325 153 F C 0.010 175.883 175.800 0.122 0.000 1.066 153 F CA -1.027 57.078 58.000 0.174 0.000 0.946 153 F CB 1.856 40.993 39.000 0.229 0.000 1.199 153 F HN -0.432 nan 8.300 nan 0.000 0.473 154 T N 3.145 117.886 114.554 0.312 0.000 2.861 154 T HA 0.641 4.990 4.350 -0.002 0.000 0.287 154 T C -0.837 174.000 174.700 0.229 0.000 1.003 154 T CA -0.624 61.590 62.100 0.191 0.000 0.977 154 T CB 1.257 70.184 68.868 0.098 0.000 0.996 154 T HN 0.329 nan 8.240 nan 0.000 0.448 155 L N 2.574 123.942 121.223 0.240 0.000 2.362 155 L HA 0.585 4.924 4.340 -0.002 0.000 0.275 155 L C -0.745 176.214 176.870 0.149 0.000 0.998 155 L CA -0.863 54.093 54.840 0.195 0.000 0.820 155 L CB 1.937 44.123 42.059 0.212 0.000 1.270 155 L HN 0.537 nan 8.230 nan 0.000 0.415 156 D N 4.397 124.868 120.400 0.119 0.000 2.389 156 D HA 0.201 4.840 4.640 -0.002 0.000 0.256 156 D C -0.314 176.045 176.300 0.099 0.000 1.239 156 D CA -0.350 53.707 54.000 0.095 0.000 0.925 156 D CB 0.762 41.608 40.800 0.077 0.000 1.145 156 D HN 0.428 nan 8.370 nan 0.000 0.542 157 K N 0.627 121.087 120.400 0.100 0.000 3.035 157 K HA -0.181 4.138 4.320 -0.002 0.000 0.262 157 K C -0.164 176.520 176.600 0.140 0.000 1.024 157 K CA 0.688 57.036 56.287 0.102 0.000 0.748 157 K CB -1.416 31.133 32.500 0.083 0.000 1.247 157 K HN 0.405 nan 8.250 nan 0.000 0.482 158 A N 0.802 123.711 122.820 0.148 0.000 2.363 158 A HA 0.646 4.965 4.320 -0.002 0.000 0.270 158 A C -0.508 177.212 177.584 0.226 0.000 1.121 158 A CA -0.147 51.992 52.037 0.169 0.000 0.800 158 A CB 0.316 19.388 19.000 0.119 0.000 1.052 158 A HN 0.328 nan 8.150 nan 0.000 0.493 159 F N 1.788 121.758 119.950 0.034 0.000 2.596 159 F HA 0.490 5.016 4.527 -0.002 0.000 0.311 159 F C -1.129 174.633 175.800 -0.064 0.000 1.116 159 F CA -0.886 57.066 58.000 -0.080 0.000 0.957 159 F CB 1.523 40.376 39.000 -0.245 0.000 1.250 159 F HN 0.431 nan 8.300 nan 0.000 0.444 160 L N 7.359 128.098 121.223 -0.808 0.000 2.282 160 L HA 0.174 4.513 4.340 -0.002 0.000 0.287 160 L C 0.028 176.467 176.870 -0.718 0.000 1.075 160 L CA -0.283 54.259 54.840 -0.497 0.000 0.839 160 L CB 0.541 42.424 42.059 -0.293 0.000 1.219 160 L HN 0.827 nan 8.230 nan 0.000 0.434 161 Y N 0.923 121.112 120.300 -0.186 0.000 2.439 161 Y HA -0.074 4.475 4.550 -0.002 0.000 0.292 161 Y C 1.310 177.195 175.900 -0.024 0.000 1.130 161 Y CA 0.574 58.684 58.100 0.016 0.000 1.254 161 Y CB 0.261 38.806 38.460 0.141 0.000 1.000 161 Y HN 0.392 nan 8.280 nan 0.000 0.554 162 T N 2.387 116.981 114.554 0.065 0.000 2.874 162 T HA 0.342 4.690 4.350 -0.002 0.000 0.321 162 T C -0.336 174.347 174.700 -0.029 0.000 1.075 162 T CA -0.726 61.389 62.100 0.026 0.000 0.966 162 T CB 0.429 69.314 68.868 0.030 0.000 1.001 162 T HN -0.024 nan 8.240 nan 0.000 0.476 163 K N 3.729 124.102 120.400 -0.046 0.000 2.328 163 K HA 0.574 4.893 4.320 -0.002 0.000 0.246 163 K C -2.463 174.097 176.600 -0.066 0.000 0.955 163 K CA -2.224 54.024 56.287 -0.066 0.000 0.817 163 K CB 2.157 34.606 32.500 -0.085 0.000 1.208 163 K HN 0.281 nan 8.250 nan 0.000 0.432 164 P HA 0.122 nan 4.420 nan 0.000 0.279 164 P C -0.383 176.874 177.300 -0.071 0.000 1.276 164 P CA -0.258 62.789 63.100 -0.088 0.000 0.801 164 P CB 0.731 32.358 31.700 -0.120 0.000 1.127 165 D N -0.718 119.650 120.400 -0.054 0.000 2.144 165 D HA -0.078 4.560 4.640 -0.002 0.000 0.200 165 D C 0.454 176.729 176.300 -0.041 0.000 0.978 165 D CA 1.772 55.749 54.000 -0.038 0.000 0.833 165 D CB -0.093 40.691 40.800 -0.027 0.000 0.961 165 D HN 0.564 nan 8.370 nan 0.000 0.470 166 D N -0.702 119.665 120.400 -0.055 0.000 2.601 166 D HA 0.170 4.808 4.640 -0.002 0.000 0.230 166 D C -0.397 175.835 176.300 -0.114 0.000 1.106 166 D CA -0.775 53.189 54.000 -0.059 0.000 0.873 166 D CB 1.312 42.093 40.800 -0.032 0.000 1.515 166 D HN -0.160 nan 8.370 nan 0.000 0.468 167 E N 0.352 120.475 120.200 -0.128 0.000 2.413 167 E HA 0.194 4.543 4.350 -0.002 0.000 0.263 167 E C -0.326 176.083 176.600 -0.318 0.000 1.015 167 E CA -0.526 55.725 56.400 -0.247 0.000 0.916 167 E CB 0.778 30.393 29.700 -0.141 0.000 0.947 167 E HN 0.278 nan 8.360 nan 0.000 0.440 168 V N 7.199 126.717 119.914 -0.660 0.000 2.529 168 V HA 0.077 4.195 4.120 -0.002 0.000 0.292 168 V C -1.841 174.074 176.094 -0.298 0.000 1.028 168 V CA -1.031 60.940 62.300 -0.548 0.000 1.074 168 V CB 0.514 31.770 31.823 -0.945 0.000 0.958 168 V HN 0.722 nan 8.190 nan 0.000 0.481 169 P HA 0.252 nan 4.420 nan 0.000 0.276 169 P C -0.750 176.686 177.300 0.227 0.000 1.230 169 P CA -0.280 62.909 63.100 0.149 0.000 0.776 169 P CB 1.023 32.904 31.700 0.302 0.000 0.888 170 L N 4.474 125.814 121.223 0.196 0.000 2.319 170 L HA 0.414 4.753 4.340 -0.002 0.000 0.281 170 L C -0.942 176.070 176.870 0.236 0.000 1.005 170 L CA -0.808 54.204 54.840 0.287 0.000 0.828 170 L CB 0.470 42.737 42.059 0.347 0.000 1.227 170 L HN 0.213 nan 8.230 nan 0.000 0.415 171 Y N 4.507 125.000 120.300 0.321 0.000 2.313 171 Y HA 0.331 4.879 4.550 -0.003 0.000 0.332 171 Y C -0.478 175.594 175.900 0.287 0.000 1.071 171 Y CA -0.037 58.262 58.100 0.331 0.000 1.169 171 Y CB 1.255 39.896 38.460 0.301 0.000 1.192 171 Y HN 0.443 nan 8.280 nan 0.000 0.487 172 F N 2.571 122.685 119.950 0.274 0.000 2.449 172 F HA 0.412 4.937 4.527 -0.003 0.000 0.342 172 F C 0.140 176.046 175.800 0.177 0.000 1.127 172 F CA -0.685 57.447 58.000 0.219 0.000 0.975 172 F CB 0.991 40.125 39.000 0.224 0.000 1.146 172 F HN 0.411 nan 8.300 nan 0.000 0.444 173 S N 4.122 119.978 115.700 0.260 0.000 2.523 173 S HA 0.678 5.147 4.470 -0.002 0.000 0.275 173 S C -0.104 174.699 174.600 0.338 0.000 1.281 173 S CA -0.129 58.206 58.200 0.225 0.000 1.050 173 S CB 0.431 63.696 63.200 0.108 0.000 0.937 173 S HN 0.974 nan 8.310 nan 0.000 0.492 174 G N 4.120 113.052 108.800 0.221 0.000 2.707 174 G HA2 0.536 4.495 3.960 -0.002 0.000 0.299 174 G HA3 0.536 4.495 3.960 -0.002 0.000 0.299 174 G C -0.051 174.886 174.900 0.063 0.000 1.442 174 G CA -0.583 44.629 45.100 0.186 0.000 1.009 174 G HN 0.726 nan 8.290 nan 0.000 0.515 175 M N 1.681 121.299 119.600 0.030 0.000 2.906 175 M HA 0.250 4.729 4.480 -0.002 0.000 0.252 175 M C 1.618 177.905 176.300 -0.021 0.000 1.359 175 M CA 0.531 55.804 55.300 -0.045 0.000 1.239 175 M CB 0.520 33.033 32.600 -0.144 0.000 1.229 175 M HN 0.550 nan 8.290 nan 0.000 0.547 176 G N 0.153 108.958 108.800 0.008 0.000 2.547 176 G HA2 0.295 4.254 3.960 -0.002 0.000 0.291 176 G HA3 0.295 4.254 3.960 -0.002 0.000 0.291 176 G C -2.339 172.582 174.900 0.035 0.000 1.211 176 G CA -1.116 43.995 45.100 0.019 0.000 0.950 176 G HN 0.029 nan 8.290 nan 0.000 0.504 177 P HA -0.090 nan 4.420 nan 0.000 0.215 177 P C 1.734 179.058 177.300 0.040 0.000 1.153 177 P CA 1.143 64.262 63.100 0.031 0.000 0.853 177 P CB 0.253 31.967 31.700 0.022 0.000 0.788 178 K N -0.659 119.769 120.400 0.047 0.000 2.062 178 K HA 0.047 4.365 4.320 -0.002 0.000 0.205 178 K C 2.361 179.007 176.600 0.076 0.000 1.051 178 K CA 1.610 57.929 56.287 0.054 0.000 0.941 178 K CB -1.540 30.994 32.500 0.058 0.000 0.719 178 K HN 0.188 nan 8.250 nan 0.000 0.440 179 G N 1.332 110.192 108.800 0.101 0.000 2.418 179 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 179 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 179 G C 1.726 176.717 174.900 0.152 0.000 1.158 179 G CA 1.163 46.359 45.100 0.160 0.000 0.771 179 G HN 0.366 nan 8.290 nan 0.000 0.545 180 A N 0.790 123.680 122.820 0.117 0.000 1.902 180 A HA -0.020 4.298 4.320 -0.002 0.000 0.217 180 A C 2.203 179.867 177.584 0.133 0.000 1.181 180 A CA 2.187 54.309 52.037 0.143 0.000 0.623 180 A CB -0.414 18.649 19.000 0.105 0.000 0.818 180 A HN 0.417 nan 8.150 nan 0.000 0.443 181 K N -0.233 120.197 120.400 0.048 0.000 2.057 181 K HA -0.023 4.296 4.320 -0.002 0.000 0.206 181 K C 1.823 178.358 176.600 -0.109 0.000 1.050 181 K CA 1.240 57.507 56.287 -0.033 0.000 0.935 181 K CB -0.341 32.140 32.500 -0.033 0.000 0.715 181 K HN 0.456 nan 8.250 nan 0.000 0.439 182 L N 0.424 121.600 121.223 -0.077 0.000 2.079 182 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 182 L C 2.599 179.159 176.870 -0.515 0.000 1.081 182 L CA 1.227 55.968 54.840 -0.165 0.000 0.752 182 L CB -0.616 41.429 42.059 -0.024 0.000 0.896 182 L HN 0.320 nan 8.230 nan 0.000 0.433 183 A N 0.290 122.859 122.820 -0.418 0.000 1.933 183 A HA -0.129 4.189 4.320 -0.002 0.000 0.218 183 A C 2.394 179.944 177.584 -0.055 0.000 1.175 183 A CA 1.748 53.583 52.037 -0.337 0.000 0.628 183 A CB -1.130 18.039 19.000 0.282 0.000 0.814 183 A HN 0.451 nan 8.150 nan 0.000 0.444 184 G N -0.875 107.834 108.800 -0.151 0.000 2.403 184 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.216 184 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.216 184 G C 1.620 176.233 174.900 -0.479 0.000 1.154 184 G CA 1.033 45.749 45.100 -0.640 0.000 0.784 184 G HN 0.472 nan 8.290 nan 0.000 0.538 185 M N -0.994 118.309 119.600 -0.496 0.000 2.156 185 M HA 0.078 4.556 4.480 -0.002 0.000 0.264 185 M C 1.785 177.638 176.300 -0.744 0.000 1.067 185 M CA 1.240 56.124 55.300 -0.694 0.000 1.131 185 M CB -0.004 31.992 32.600 -1.005 0.000 1.368 185 M HN 0.311 nan 8.290 nan 0.000 0.416 186 Y N -0.990 119.163 120.300 -0.245 0.000 2.430 186 Y HA 0.392 4.941 4.550 -0.002 0.000 0.248 186 Y C 1.390 177.302 175.900 0.020 0.000 1.108 186 Y CA -0.565 57.461 58.100 -0.123 0.000 1.264 186 Y CB -0.226 38.170 38.460 -0.108 0.000 1.172 186 Y HN 0.021 nan 8.280 nan 0.000 0.520 187 G N -0.368 108.501 108.800 0.115 0.000 2.488 187 G HA2 0.217 4.176 3.960 -0.002 0.000 0.318 187 G HA3 0.217 4.176 3.960 -0.002 0.000 0.318 187 G C -0.043 174.905 174.900 0.080 0.000 1.188 187 G CA -0.331 44.927 45.100 0.263 0.000 0.944 187 G HN -0.000 nan 8.290 nan 0.000 0.495 188 D N -1.033 119.347 120.400 -0.034 0.000 2.271 188 D HA 0.103 4.741 4.640 -0.002 0.000 0.206 188 D C 0.348 176.270 176.300 -0.631 0.000 0.967 188 D CA 1.054 54.836 54.000 -0.364 0.000 0.867 188 D CB 0.264 40.747 40.800 -0.528 0.000 0.960 188 D HN 0.377 nan 8.370 nan 0.000 0.509 189 H N -0.920 118.158 119.070 0.013 0.000 3.017 189 H HA 0.300 4.854 4.556 -0.003 0.000 0.346 189 H C -1.018 174.364 175.328 0.090 0.000 1.286 189 H CA -0.893 55.158 56.048 0.005 0.000 1.120 189 H CB 1.610 31.107 29.762 -0.442 0.000 1.860 189 H HN -0.102 nan 8.280 nan 0.000 0.542 190 L N 1.661 122.872 121.223 -0.020 0.000 2.334 190 L HA 0.495 4.833 4.340 -0.002 0.000 0.277 190 L C -0.424 176.454 176.870 0.014 0.000 1.075 190 L CA -0.470 54.206 54.840 -0.273 0.000 0.804 190 L CB 0.829 42.229 42.059 -1.099 0.000 1.174 190 L HN 0.581 nan 8.230 nan 0.000 0.438 191 M N 4.595 124.229 119.600 0.056 0.000 2.395 191 M HA 0.651 5.130 4.480 -0.002 0.000 0.307 191 M C -0.720 175.541 176.300 -0.064 0.000 1.091 191 M CA 0.169 55.463 55.300 -0.010 0.000 0.919 191 M CB 1.725 34.361 32.600 0.060 0.000 1.662 191 M HN 0.758 nan 8.290 nan 0.000 0.440 192 T N 2.633 117.096 114.554 -0.152 0.000 2.754 192 T HA 0.923 5.272 4.350 -0.002 0.000 0.296 192 T C -2.092 172.499 174.700 -0.182 0.000 1.205 192 T CA -0.367 61.655 62.100 -0.129 0.000 1.009 192 T CB 1.325 70.122 68.868 -0.117 0.000 1.368 192 T HN 0.899 nan 8.240 nan 0.000 0.509 193 V N 0.455 120.283 119.914 -0.144 0.000 3.236 193 V HA 0.629 4.747 4.120 -0.002 0.000 0.287 193 V C -0.711 175.344 176.094 -0.066 0.000 1.491 193 V CA 0.416 62.631 62.300 -0.142 0.000 1.037 193 V CB 1.432 33.184 31.823 -0.118 0.000 1.160 193 V HN 2.196 nan 8.190 nan 0.000 0.453 194 A N 2.433 125.275 122.820 0.036 0.000 2.791 194 A HA 0.267 4.585 4.320 -0.002 0.000 0.292 194 A C 0.359 177.962 177.584 0.032 0.000 1.487 194 A CA 1.584 53.669 52.037 0.080 0.000 0.760 194 A CB -1.842 17.179 19.000 0.036 0.000 1.031 194 A HN 2.568 nan 8.150 nan 0.000 0.503 195 A N -0.909 121.955 122.820 0.073 0.000 2.435 195 A HA 0.990 5.309 4.320 -0.002 0.000 0.304 195 A C 0.237 177.915 177.584 0.157 0.000 1.064 195 A CA 0.257 52.337 52.037 0.071 0.000 0.727 195 A CB 1.054 20.076 19.000 0.038 0.000 1.284 195 A HN 2.262 nan 8.150 nan 0.000 0.415 196 A N 2.106 124.975 122.820 0.081 0.000 2.304 196 A HA 0.671 4.990 4.320 -0.002 0.000 0.271 196 A C -1.716 175.838 177.584 -0.050 0.000 1.091 196 A CA -1.465 50.594 52.037 0.036 0.000 0.812 196 A CB -0.137 18.858 19.000 -0.010 0.000 1.056 196 A HN 0.516 nan 8.150 nan 0.000 0.489 197 P HA -0.142 nan 4.420 nan 0.000 0.216 197 P C 1.632 178.860 177.300 -0.120 0.000 1.150 197 P CA 1.977 64.914 63.100 -0.271 0.000 0.843 197 P CB 0.181 31.605 31.700 -0.459 0.000 0.787 198 S N -1.228 114.415 115.700 -0.094 0.000 2.356 198 S HA -0.143 4.326 4.470 -0.002 0.000 0.223 198 S C 1.928 176.507 174.600 -0.035 0.000 1.032 198 S CA 1.880 60.047 58.200 -0.055 0.000 1.005 198 S CB -1.383 61.790 63.200 -0.045 0.000 0.867 198 S HN 0.276 nan 8.310 nan 0.000 0.449 199 T N 3.003 117.541 114.554 -0.027 0.000 2.746 199 T HA 0.001 4.350 4.350 -0.002 0.000 0.267 199 T C 1.761 176.450 174.700 -0.017 0.000 1.039 199 T CA 1.019 63.110 62.100 -0.016 0.000 1.142 199 T CB -0.474 68.389 68.868 -0.008 0.000 0.866 199 T HN 0.243 nan 8.240 nan 0.000 0.444 200 L N 0.609 121.822 121.223 -0.016 0.000 1.989 200 L HA -0.129 4.209 4.340 -0.002 0.000 0.211 200 L C 2.746 179.597 176.870 -0.031 0.000 1.071 200 L CA 1.542 56.370 54.840 -0.021 0.000 0.749 200 L CB -0.507 41.555 42.059 0.005 0.000 0.890 200 L HN 0.189 nan 8.230 nan 0.000 0.431 201 K N -0.104 120.280 120.400 -0.027 0.000 2.057 201 K HA -0.146 4.172 4.320 -0.002 0.000 0.207 201 K C 1.749 178.340 176.600 -0.016 0.000 1.049 201 K CA 1.445 57.720 56.287 -0.020 0.000 0.931 201 K CB 0.098 32.586 32.500 -0.021 0.000 0.714 201 K HN 0.328 nan 8.250 nan 0.000 0.440 202 N N -0.557 118.133 118.700 -0.016 0.000 2.405 202 N HA -0.028 4.711 4.740 -0.002 0.000 0.175 202 N C 1.371 176.876 175.510 -0.008 0.000 1.051 202 N CA 0.643 53.686 53.050 -0.011 0.000 0.899 202 N CB 0.824 39.305 38.487 -0.011 0.000 1.000 202 N HN 0.022 nan 8.380 nan 0.000 0.451 203 V N -0.151 119.757 119.914 -0.010 0.000 3.134 203 V HA 0.017 4.136 4.120 -0.002 0.000 0.222 203 V C 1.973 178.066 176.094 -0.002 0.000 1.247 203 V CA 0.853 63.151 62.300 -0.004 0.000 1.281 203 V CB -0.513 31.308 31.823 -0.003 0.000 1.169 203 V HN 0.059 nan 8.190 nan 0.000 0.512 204 T N 1.300 115.847 114.554 -0.012 0.000 2.622 204 T HA -0.155 4.193 4.350 -0.002 0.000 0.266 204 T C 1.837 176.527 174.700 -0.018 0.000 1.047 204 T CA 2.219 64.309 62.100 -0.016 0.000 1.159 204 T CB -0.271 68.570 68.868 -0.043 0.000 0.863 204 T HN 0.264 nan 8.240 nan 0.000 0.422 205 I N 1.259 121.790 120.570 -0.065 0.000 2.252 205 I HA -0.071 4.098 4.170 -0.002 0.000 0.245 205 I C -0.752 175.372 176.117 0.013 0.000 1.102 205 I CA 0.980 62.220 61.300 -0.101 0.000 1.385 205 I CB -1.088 36.792 38.000 -0.201 0.000 1.064 205 I HN 0.188 nan 8.210 nan 0.000 0.414 206 P HA -0.162 nan 4.420 nan 0.000 0.216 206 P C 1.479 178.789 177.300 0.017 0.000 1.153 206 P CA 1.282 64.389 63.100 0.013 0.000 0.848 206 P CB -0.004 31.698 31.700 0.003 0.000 0.787 207 K N -1.363 119.054 120.400 0.028 0.000 2.097 207 K HA -0.110 4.208 4.320 -0.002 0.000 0.205 207 K C 2.032 178.654 176.600 0.036 0.000 1.050 207 K CA 1.135 57.436 56.287 0.023 0.000 0.938 207 K CB -1.147 31.371 32.500 0.030 0.000 0.718 207 K HN 0.199 nan 8.250 nan 0.000 0.442 208 F N 2.757 122.662 119.950 -0.075 0.000 2.134 208 F HA -0.159 4.366 4.527 -0.003 0.000 0.299 208 F C 1.899 177.657 175.800 -0.071 0.000 1.097 208 F CA 1.570 59.522 58.000 -0.080 0.000 1.264 208 F CB -0.056 38.887 39.000 -0.095 0.000 1.001 208 F HN 0.062 nan 8.300 nan 0.000 0.479 209 E N -0.131 120.014 120.200 -0.091 0.000 2.150 209 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 209 E C 2.125 178.608 176.600 -0.195 0.000 0.985 209 E CA 1.108 57.396 56.400 -0.186 0.000 0.814 209 E CB -0.349 29.348 29.700 -0.005 0.000 0.752 209 E HN 0.626 nan 8.360 nan 0.000 0.466 210 E N 0.693 120.815 120.200 -0.129 0.000 2.051 210 E HA -0.166 4.182 4.350 -0.002 0.000 0.192 210 E C 2.197 178.698 176.600 -0.166 0.000 0.991 210 E CA 1.248 57.580 56.400 -0.114 0.000 0.799 210 E CB -0.186 29.472 29.700 -0.070 0.000 0.748 210 E HN 0.249 nan 8.360 nan 0.000 0.449 211 G N 0.714 109.387 108.800 -0.212 0.000 2.418 211 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 211 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 211 G C 1.661 176.360 174.900 -0.335 0.000 1.158 211 G CA 1.035 45.978 45.100 -0.262 0.000 0.771 211 G HN 0.427 nan 8.290 nan 0.000 0.545 212 A N 0.793 123.352 122.820 -0.435 0.000 1.902 212 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 212 A C 2.448 179.879 177.584 -0.255 0.000 1.181 212 A CA 1.583 53.378 52.037 -0.404 0.000 0.623 212 A CB -0.379 18.319 19.000 -0.503 0.000 0.818 212 A HN 0.350 nan 8.150 nan 0.000 0.443 213 R N -0.442 119.934 120.500 -0.207 0.000 2.092 213 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 213 R C 2.033 178.257 176.300 -0.128 0.000 1.119 213 R CA 1.419 57.436 56.100 -0.139 0.000 0.970 213 R CB -0.295 29.942 30.300 -0.105 0.000 0.864 213 R HN 0.671 nan 8.270 nan 0.000 0.440 214 E N 0.386 120.500 120.200 -0.144 0.000 2.153 214 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 214 E C 1.534 178.052 176.600 -0.137 0.000 0.988 214 E CA 1.084 57.409 56.400 -0.125 0.000 0.811 214 E CB 0.038 29.662 29.700 -0.127 0.000 0.746 214 E HN 0.319 nan 8.360 nan 0.000 0.466 215 A N -0.026 122.685 122.820 -0.182 0.000 2.251 215 A HA 0.280 4.599 4.320 -0.002 0.000 0.209 215 A C 1.567 179.071 177.584 -0.134 0.000 1.187 215 A CA 0.730 52.657 52.037 -0.184 0.000 0.823 215 A CB -0.147 18.687 19.000 -0.276 0.000 0.846 215 A HN 0.313 nan 8.150 nan 0.000 0.486 216 G N -0.498 108.232 108.800 -0.116 0.000 2.143 216 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.249 216 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.249 216 G C 0.117 174.964 174.900 -0.087 0.000 0.981 216 G CA 0.513 45.561 45.100 -0.086 0.000 0.665 216 G HN 0.594 nan 8.290 nan 0.000 0.528 217 K N 0.044 120.375 120.400 -0.115 0.000 2.095 217 K HA 0.470 4.789 4.320 -0.002 0.000 0.252 217 K C -0.810 175.733 176.600 -0.095 0.000 0.977 217 K CA -0.828 55.394 56.287 -0.109 0.000 0.900 217 K CB 1.074 33.486 32.500 -0.147 0.000 1.060 217 K HN 0.062 nan 8.250 nan 0.000 0.449 218 D N 2.193 122.551 120.400 -0.070 0.000 2.380 218 D HA 0.152 4.791 4.640 -0.002 0.000 0.230 218 D C -1.923 174.354 176.300 -0.038 0.000 1.154 218 D CA -2.417 51.555 54.000 -0.046 0.000 0.859 218 D CB 1.268 42.051 40.800 -0.028 0.000 1.045 218 D HN 0.112 nan 8.370 nan 0.000 0.495 219 P HA -0.111 nan 4.420 nan 0.000 0.225 219 P C 1.285 178.637 177.300 0.087 0.000 1.148 219 P CA 0.666 63.773 63.100 0.012 0.000 0.779 219 P CB 0.178 31.878 31.700 0.001 0.000 0.780 220 S N -0.175 115.552 115.700 0.044 0.000 2.474 220 S HA -0.100 4.368 4.470 -0.002 0.000 0.235 220 S C 1.416 176.032 174.600 0.028 0.000 0.997 220 S CA 0.871 59.093 58.200 0.037 0.000 0.949 220 S CB -0.756 62.455 63.200 0.019 0.000 0.766 220 S HN 0.187 nan 8.310 nan 0.000 0.517 221 K N 0.276 120.696 120.400 0.034 0.000 2.397 221 K HA 0.347 4.666 4.320 -0.002 0.000 0.202 221 K C -0.377 176.276 176.600 0.089 0.000 1.022 221 K CA -0.009 56.303 56.287 0.040 0.000 1.141 221 K CB 0.275 32.785 32.500 0.018 0.000 0.857 221 K HN 0.450 nan 8.250 nan 0.000 0.514 222 M N 1.843 121.521 119.600 0.131 0.000 2.114 222 M HA 0.197 4.676 4.480 -0.002 0.000 0.332 222 M C -0.443 176.020 176.300 0.273 0.000 1.014 222 M CA -0.331 55.127 55.300 0.264 0.000 0.956 222 M CB 1.546 34.351 32.600 0.341 0.000 1.551 222 M HN -0.005 nan 8.290 nan 0.000 0.427 223 E N 1.677 122.111 120.200 0.390 0.000 2.408 223 E HA 0.072 4.420 4.350 -0.002 0.000 0.259 223 E C -0.774 175.880 176.600 0.092 0.000 1.110 223 E CA 0.253 56.697 56.400 0.073 0.000 0.929 223 E CB 0.512 30.222 29.700 0.017 0.000 0.971 223 E HN 0.587 nan 8.360 nan 0.000 0.438 224 H N 0.070 119.121 119.070 -0.032 0.000 2.725 224 H HA 0.444 4.999 4.556 -0.002 0.000 0.283 224 H C -0.708 174.513 175.328 -0.178 0.000 1.110 224 H CA -0.967 54.979 56.048 -0.171 0.000 1.289 224 H CB 1.083 30.751 29.762 -0.158 0.000 1.400 224 H HN 0.444 nan 8.280 nan 0.000 0.493 225 A N 3.756 126.539 122.820 -0.062 0.000 2.295 225 A HA 0.698 5.017 4.320 -0.002 0.000 0.318 225 A C -0.329 177.035 177.584 -0.367 0.000 1.134 225 A CA -0.638 51.249 52.037 -0.249 0.000 0.827 225 A CB 1.060 19.865 19.000 -0.324 0.000 1.136 225 A HN 0.725 nan 8.150 nan 0.000 0.493 226 M N 2.020 121.309 119.600 -0.519 0.000 2.365 226 M HA 0.467 4.945 4.480 -0.002 0.000 0.287 226 M C -2.197 173.737 176.300 -0.609 0.000 1.154 226 M CA -0.779 54.226 55.300 -0.492 0.000 0.941 226 M CB 1.731 34.083 32.600 -0.414 0.000 1.704 226 M HN 0.672 nan 8.290 nan 0.000 0.479 227 L N 6.124 126.960 121.223 -0.646 0.000 2.265 227 L HA 0.683 5.022 4.340 -0.002 0.000 0.288 227 L C -1.649 174.694 176.870 -0.879 0.000 1.058 227 L CA 0.163 54.463 54.840 -0.898 0.000 0.809 227 L CB 0.606 42.035 42.059 -1.049 0.000 1.179 227 L HN 0.653 nan 8.230 nan 0.000 0.429 228 I N 4.734 124.763 120.570 -0.900 0.000 2.569 228 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 228 I C -0.871 174.783 176.117 -0.771 0.000 1.088 228 I CA -0.642 60.258 61.300 -0.668 0.000 1.047 228 I CB 1.722 39.423 38.000 -0.498 0.000 1.237 228 I HN 0.512 nan 8.210 nan 0.000 0.421 229 W N 5.417 126.312 121.300 -0.675 0.000 2.313 229 W HA 0.390 5.049 4.660 -0.001 0.000 0.328 229 W C -0.481 175.873 176.519 -0.277 0.000 1.197 229 W CA -0.296 56.631 57.345 -0.697 0.000 1.235 229 W CB 1.459 30.212 29.460 -1.178 0.000 1.158 229 W HN 0.461 nan 8.180 nan 0.000 0.578 230 Y N -0.552 119.731 120.300 -0.027 0.000 2.576 230 Y HA 0.668 5.217 4.550 -0.001 0.000 0.346 230 Y C -0.903 175.069 175.900 0.119 0.000 1.018 230 Y CA -1.433 56.710 58.100 0.072 0.000 1.050 230 Y CB 1.688 40.215 38.460 0.111 0.000 1.280 230 Y HN 0.175 nan 8.280 nan 0.000 0.474 231 S N 2.092 117.955 115.700 0.272 0.000 2.668 231 S HA 0.591 5.060 4.470 -0.002 0.000 0.277 231 S C -2.321 172.445 174.600 0.277 0.000 1.170 231 S CA -0.603 57.700 58.200 0.171 0.000 0.994 231 S CB 1.173 64.429 63.200 0.093 0.000 1.051 231 S HN 1.190 nan 8.310 nan 0.000 0.484 232 V N 4.969 125.083 119.914 0.334 0.000 2.487 232 V HA 0.777 4.895 4.120 -0.002 0.000 0.298 232 V C -1.405 174.930 176.094 0.402 0.000 1.028 232 V CA -0.201 62.294 62.300 0.325 0.000 0.860 232 V CB 1.513 33.497 31.823 0.268 0.000 0.991 232 V HN 0.984 nan 8.190 nan 0.000 0.427 233 D N 5.458 126.056 120.400 0.330 0.000 2.769 233 D HA 0.383 5.021 4.640 -0.002 0.000 0.219 233 D C -2.527 173.892 176.300 0.198 0.000 1.245 233 D CA -1.115 53.051 54.000 0.278 0.000 0.801 233 D CB 3.163 44.062 40.800 0.166 0.000 1.598 233 D HN 0.204 nan 8.370 nan 0.000 0.485 234 P HA -0.075 nan 4.420 nan 0.000 0.218 234 P C -0.024 177.342 177.300 0.109 0.000 1.148 234 P CA 0.956 64.114 63.100 0.096 0.000 0.822 234 P CB 0.207 31.916 31.700 0.015 0.000 0.784 235 D N -1.534 118.923 120.400 0.095 0.000 2.411 235 D HA -0.021 4.617 4.640 -0.002 0.000 0.225 235 D C 0.775 177.163 176.300 0.147 0.000 1.156 235 D CA -0.658 53.406 54.000 0.107 0.000 0.874 235 D CB -0.093 40.747 40.800 0.066 0.000 1.034 235 D HN 0.028 nan 8.370 nan 0.000 0.502 236 Y N 3.809 124.148 120.300 0.065 0.000 2.114 236 Y HA -0.279 4.269 4.550 -0.003 0.000 0.282 236 Y C 1.379 177.324 175.900 0.074 0.000 1.165 236 Y CA 1.952 60.097 58.100 0.076 0.000 1.148 236 Y CB 0.215 38.715 38.460 0.067 0.000 0.972 236 Y HN 0.381 nan 8.280 nan 0.000 0.504 237 D N -0.040 120.456 120.400 0.160 0.000 2.117 237 D HA -0.193 4.445 4.640 -0.002 0.000 0.197 237 D C 2.108 178.407 176.300 -0.003 0.000 0.987 237 D CA 1.503 55.544 54.000 0.068 0.000 0.829 237 D CB -0.337 40.524 40.800 0.103 0.000 0.961 237 D HN 0.366 nan 8.370 nan 0.000 0.460 238 K N 0.461 120.872 120.400 0.019 0.000 2.057 238 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 238 K C 1.978 178.575 176.600 -0.006 0.000 1.049 238 K CA 1.159 57.454 56.287 0.014 0.000 0.931 238 K CB -0.008 32.511 32.500 0.032 0.000 0.714 238 K HN 0.036 nan 8.250 nan 0.000 0.440 239 A N 0.656 123.460 122.820 -0.027 0.000 1.877 239 A HA -0.110 4.208 4.320 -0.002 0.000 0.216 239 A C 2.226 179.759 177.584 -0.085 0.000 1.186 239 A CA 1.637 53.655 52.037 -0.032 0.000 0.620 239 A CB -0.645 18.335 19.000 -0.033 0.000 0.822 239 A HN 0.165 nan 8.150 nan 0.000 0.443 240 V N -0.089 119.701 119.914 -0.207 0.000 2.343 240 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 240 V C 2.550 178.619 176.094 -0.041 0.000 1.051 240 V CA 2.349 64.556 62.300 -0.155 0.000 1.036 240 V CB -0.744 30.941 31.823 -0.230 0.000 0.654 240 V HN 0.657 nan 8.190 nan 0.000 0.451 241 E N 0.637 120.816 120.200 -0.034 0.000 2.204 241 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 241 E C 2.045 178.636 176.600 -0.015 0.000 0.990 241 E CA 1.197 57.590 56.400 -0.012 0.000 0.821 241 E CB -0.414 29.283 29.700 -0.005 0.000 0.750 241 E HN 0.558 nan 8.360 nan 0.000 0.477 242 A N -0.251 122.563 122.820 -0.010 0.000 2.172 242 A HA -0.037 4.281 4.320 -0.002 0.000 0.216 242 A C 1.801 179.380 177.584 -0.008 0.000 1.154 242 A CA 0.625 52.655 52.037 -0.011 0.000 0.701 242 A CB -0.337 18.671 19.000 0.013 0.000 0.789 242 A HN 0.309 nan 8.150 nan 0.000 0.465 243 L N -1.754 119.484 121.223 0.026 0.000 2.592 243 L HA 0.098 4.436 4.340 -0.002 0.000 0.227 243 L C 2.279 179.172 176.870 0.038 0.000 1.127 243 L CA -0.022 54.868 54.840 0.084 0.000 0.884 243 L CB -0.139 42.031 42.059 0.185 0.000 1.065 243 L HN 0.257 nan 8.230 nan 0.000 0.457 244 R N 0.625 121.095 120.500 -0.051 0.000 2.119 244 R HA -0.276 4.062 4.340 -0.002 0.000 0.246 244 R C 2.045 178.129 176.300 -0.359 0.000 1.146 244 R CA 1.966 57.989 56.100 -0.129 0.000 0.962 244 R CB -0.774 29.442 30.300 -0.139 0.000 0.863 244 R HN 0.263 nan 8.270 nan 0.000 0.442 245 F N -1.248 118.219 119.950 -0.804 0.000 2.147 245 F HA -0.241 4.284 4.527 -0.002 0.000 0.301 245 F C 0.928 176.129 175.800 -0.999 0.000 1.084 245 F CA 1.877 59.100 58.000 -1.295 0.000 1.268 245 F CB -0.082 38.151 39.000 -1.279 0.000 1.009 245 F HN 0.123 nan 8.300 nan 0.000 0.486 246 W N -1.150 119.959 121.300 -0.319 0.000 3.239 246 W HA 0.402 5.061 4.660 -0.001 0.000 0.368 246 W C 1.909 178.243 176.519 -0.308 0.000 1.154 246 W CA 0.293 57.299 57.345 -0.565 0.000 1.860 246 W CB -0.488 28.235 29.460 -1.229 0.000 1.094 246 W HN -0.030 nan 8.180 nan 0.000 0.643 247 A N 0.515 123.350 122.820 0.025 0.000 1.972 247 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 247 A C 2.280 179.884 177.584 0.034 0.000 1.169 247 A CA 1.804 53.882 52.037 0.069 0.000 0.635 247 A CB -1.142 17.895 19.000 0.063 0.000 0.810 247 A HN 0.334 nan 8.150 nan 0.000 0.446 248 G N -0.940 107.883 108.800 0.039 0.000 2.462 248 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.220 248 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.220 248 G C 1.397 176.242 174.900 -0.093 0.000 1.121 248 G CA 1.252 46.432 45.100 0.133 0.000 0.758 248 G HN 0.533 nan 8.290 nan 0.000 0.559 249 C N 0.288 119.295 119.300 -0.489 0.000 2.437 249 C HA 0.152 4.611 4.460 -0.002 0.000 0.283 249 C C 2.290 177.368 174.990 0.147 0.000 1.424 249 C CA 0.137 58.931 59.018 -0.374 0.000 1.782 249 C CB -0.922 26.644 27.740 -0.291 0.000 1.833 249 C HN 0.403 nan 8.230 nan 0.000 0.532 250 L N 0.144 121.405 121.223 0.065 0.000 2.629 250 L HA 0.166 4.504 4.340 -0.002 0.000 0.230 250 L C 0.023 176.956 176.870 0.105 0.000 1.151 250 L CA 0.283 55.154 54.840 0.051 0.000 0.924 250 L CB -0.206 41.805 42.059 -0.081 0.000 1.137 250 L HN 0.065 nan 8.230 nan 0.000 0.457 251 V N 0.835 120.855 119.914 0.176 0.000 2.275 251 V HA 0.199 4.317 4.120 -0.002 0.000 0.272 251 V C -1.394 174.840 176.094 0.234 0.000 1.028 251 V CA -1.062 61.334 62.300 0.160 0.000 0.810 251 V CB 1.267 33.170 31.823 0.134 0.000 1.043 251 V HN 0.020 nan 8.190 nan 0.000 0.453 252 P HA -0.199 nan 4.420 nan 0.000 0.217 252 P C 1.866 179.266 177.300 0.167 0.000 1.151 252 P CA 1.825 65.055 63.100 0.216 0.000 0.849 252 P CB 0.161 31.908 31.700 0.079 0.000 0.787 253 S N -1.922 113.738 115.700 -0.067 0.000 2.442 253 S HA -0.127 4.342 4.470 -0.002 0.000 0.236 253 S C 1.794 176.245 174.600 -0.248 0.000 1.007 253 S CA 0.997 58.945 58.200 -0.421 0.000 0.965 253 S CB -1.107 61.651 63.200 -0.738 0.000 0.773 253 S HN -0.045 nan 8.310 nan 0.000 0.504 254 M N 0.457 120.031 119.600 -0.043 0.000 2.460 254 M HA 0.177 4.656 4.480 -0.002 0.000 0.263 254 M C 0.715 176.914 176.300 -0.169 0.000 1.071 254 M CA 0.775 56.012 55.300 -0.104 0.000 1.096 254 M CB -1.351 31.262 32.600 0.022 0.000 1.408 254 M HN 0.378 nan 8.290 nan 0.000 0.463 255 F N -0.309 119.735 119.950 0.157 0.000 2.727 255 F HA 0.087 4.613 4.527 -0.002 0.000 0.302 255 F C 1.841 177.799 175.800 0.263 0.000 1.097 255 F CA 0.369 58.505 58.000 0.228 0.000 1.330 255 F CB -0.011 39.128 39.000 0.231 0.000 1.084 255 F HN 0.106 nan 8.300 nan 0.000 0.578 256 K N -1.651 118.942 120.400 0.321 0.000 2.485 256 K HA 0.129 4.448 4.320 -0.002 0.000 0.200 256 K C -0.237 176.714 176.600 0.584 0.000 1.352 256 K CA -0.008 56.502 56.287 0.370 0.000 0.953 256 K CB 0.195 32.789 32.500 0.157 0.000 1.387 256 K HN -0.157 nan 8.250 nan 0.000 0.512 257 Y N 2.396 122.857 120.300 0.268 0.000 2.299 257 Y HA 0.129 4.677 4.550 -0.002 0.000 0.335 257 Y C 0.665 176.619 175.900 0.090 0.000 1.287 257 Y CA -1.136 57.086 58.100 0.204 0.000 1.424 257 Y CB 0.281 38.787 38.460 0.077 0.000 1.326 257 Y HN -0.158 nan 8.280 nan 0.000 0.567 258 K N 1.812 122.364 120.400 0.255 0.000 2.307 258 K HA 0.380 4.699 4.320 -0.002 0.000 0.240 258 K C -1.610 175.033 176.600 0.070 0.000 1.214 258 K CA 0.061 56.345 56.287 -0.005 0.000 1.149 258 K CB -0.591 32.017 32.500 0.181 0.000 1.668 258 K HN 0.386 nan 8.250 nan 0.000 0.314 259 V N 5.185 125.076 119.914 -0.039 0.000 2.378 259 V HA 0.213 4.332 4.120 -0.002 0.000 0.288 259 V C -0.458 175.564 176.094 -0.120 0.000 1.016 259 V CA -0.655 61.593 62.300 -0.086 0.000 0.840 259 V CB 0.847 32.614 31.823 -0.093 0.000 0.994 259 V HN 0.646 nan 8.190 nan 0.000 0.431 260 Y N 1.234 121.414 120.300 -0.200 0.000 2.666 260 Y HA 0.503 5.052 4.550 -0.002 0.000 0.260 260 Y C 0.325 176.210 175.900 -0.026 0.000 1.089 260 Y CA -0.884 57.115 58.100 -0.167 0.000 1.246 260 Y CB 0.388 38.734 38.460 -0.191 0.000 1.353 260 Y HN 0.505 nan 8.280 nan 0.000 0.558 261 D N 3.521 123.695 120.400 -0.377 0.000 2.347 261 D HA 0.238 4.877 4.640 -0.002 0.000 0.235 261 D C -1.949 174.205 176.300 -0.245 0.000 1.149 261 D CA -2.539 51.285 54.000 -0.293 0.000 0.850 261 D CB 1.993 42.567 40.800 -0.376 0.000 1.061 261 D HN 0.003 nan 8.370 nan 0.000 0.487 262 P HA -0.125 nan 4.420 nan 0.000 0.218 262 P C 0.922 178.083 177.300 -0.231 0.000 1.146 262 P CA 1.229 64.194 63.100 -0.224 0.000 0.813 262 P CB 0.351 31.923 31.700 -0.214 0.000 0.778 263 K N -0.096 120.143 120.400 -0.268 0.000 2.097 263 K HA -0.161 4.158 4.320 -0.002 0.000 0.205 263 K C 2.143 178.588 176.600 -0.259 0.000 1.050 263 K CA 1.482 57.569 56.287 -0.334 0.000 0.938 263 K CB -0.211 32.041 32.500 -0.412 0.000 0.718 263 K HN 0.375 nan 8.250 nan 0.000 0.442 264 E N 0.612 120.686 120.200 -0.211 0.000 2.230 264 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 264 E C 1.700 178.289 176.600 -0.017 0.000 0.987 264 E CA 0.608 56.931 56.400 -0.128 0.000 0.841 264 E CB 0.034 29.664 29.700 -0.117 0.000 0.783 264 E HN -0.062 nan 8.360 nan 0.000 0.481 265 V N 1.545 121.412 119.914 -0.078 0.000 2.427 265 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 265 V C 2.644 178.735 176.094 -0.004 0.000 1.051 265 V CA 2.171 64.463 62.300 -0.013 0.000 1.048 265 V CB -0.673 31.078 31.823 -0.121 0.000 0.666 265 V HN 0.375 nan 8.190 nan 0.000 0.456 266 Q N -0.231 119.457 119.800 -0.187 0.000 2.124 266 Q HA -0.172 4.166 4.340 -0.002 0.000 0.202 266 Q C 2.231 178.103 176.000 -0.214 0.000 0.977 266 Q CA 1.581 57.163 55.803 -0.367 0.000 0.850 266 Q CB -0.136 28.185 28.738 -0.695 0.000 0.901 266 Q HN 0.618 nan 8.270 nan 0.000 0.429 267 L N -0.126 120.990 121.223 -0.178 0.000 2.012 267 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 267 L C 2.583 179.367 176.870 -0.143 0.000 1.073 267 L CA 1.304 56.035 54.840 -0.182 0.000 0.748 267 L CB -0.789 41.130 42.059 -0.234 0.000 0.891 267 L HN 0.410 nan 8.230 nan 0.000 0.431 268 H N -0.360 118.688 119.070 -0.038 0.000 2.357 268 H HA -0.083 4.472 4.556 -0.002 0.000 0.301 268 H C 2.307 177.657 175.328 0.035 0.000 1.082 268 H CA 1.445 57.501 56.048 0.014 0.000 1.342 268 H CB -0.007 29.782 29.762 0.045 0.000 1.389 268 H HN 0.368 nan 8.280 nan 0.000 0.511 269 A N 1.591 124.515 122.820 0.173 0.000 1.940 269 A HA -0.197 4.121 4.320 -0.002 0.000 0.219 269 A C 2.103 179.752 177.584 0.107 0.000 1.176 269 A CA 1.696 53.825 52.037 0.154 0.000 0.631 269 A CB -0.309 18.821 19.000 0.216 0.000 0.814 269 A HN 0.359 nan 8.150 nan 0.000 0.446 270 N N -0.333 118.406 118.700 0.065 0.000 2.550 270 N HA 0.038 4.776 4.740 -0.002 0.000 0.186 270 N C 1.131 176.628 175.510 -0.022 0.000 1.110 270 N CA 0.653 53.719 53.050 0.027 0.000 0.912 270 N CB -0.182 38.298 38.487 -0.011 0.000 0.968 270 N HN 0.535 nan 8.380 nan 0.000 0.448 271 L N -0.177 121.036 121.223 -0.017 0.000 2.585 271 L HA 0.186 4.525 4.340 -0.002 0.000 0.226 271 L C 0.144 176.979 176.870 -0.057 0.000 1.113 271 L CA -0.058 54.750 54.840 -0.054 0.000 0.876 271 L CB 0.312 42.358 42.059 -0.022 0.000 1.072 271 L HN -0.177 nan 8.230 nan 0.000 0.468 272 V N 0.320 120.242 119.914 0.013 0.000 2.585 272 V HA -0.059 4.060 4.120 -0.002 0.000 0.296 272 V C 0.216 176.311 176.094 0.001 0.000 1.035 272 V CA -0.255 62.084 62.300 0.065 0.000 1.084 272 V CB 0.256 32.122 31.823 0.071 0.000 0.953 272 V HN 0.202 nan 8.190 nan 0.000 0.483 273 H N 2.129 121.214 119.070 0.026 0.000 2.629 273 H HA 0.166 4.721 4.556 -0.002 0.000 0.357 273 H C 1.061 176.403 175.328 0.023 0.000 1.121 273 H CA -0.306 55.757 56.048 0.025 0.000 1.406 273 H CB 0.630 30.407 29.762 0.025 0.000 1.456 273 H HN 0.737 nan 8.280 nan 0.000 0.579 274 C N 1.403 120.778 119.300 0.126 0.000 2.403 274 C HA -0.186 4.273 4.460 -0.002 0.000 0.277 274 C C 2.313 177.367 174.990 0.107 0.000 1.248 274 C CA 1.606 60.682 59.018 0.098 0.000 1.762 274 C CB -0.591 27.205 27.740 0.093 0.000 2.014 274 C HN 0.973 nan 8.230 nan 0.000 0.486 275 D N 0.028 120.500 120.400 0.120 0.000 2.178 275 D HA -0.114 4.524 4.640 -0.002 0.000 0.202 275 D C 1.680 178.016 176.300 0.061 0.000 0.974 275 D CA 1.799 55.854 54.000 0.090 0.000 0.841 275 D CB -1.040 39.802 40.800 0.071 0.000 0.953 275 D HN 0.381 nan 8.370 nan 0.000 0.478 276 T N 1.093 115.680 114.554 0.056 0.000 2.746 276 T HA -0.034 4.314 4.350 -0.002 0.000 0.267 276 T C 2.212 176.876 174.700 -0.060 0.000 1.039 276 T CA 1.020 63.122 62.100 0.004 0.000 1.142 276 T CB -0.221 68.658 68.868 0.019 0.000 0.866 276 T HN 0.203 nan 8.240 nan 0.000 0.444 277 I N 0.742 121.287 120.570 -0.041 0.000 2.179 277 I HA -0.169 3.999 4.170 -0.002 0.000 0.242 277 I C 2.479 178.606 176.117 0.017 0.000 1.088 277 I CA 1.372 62.621 61.300 -0.084 0.000 1.357 277 I CB -0.267 37.752 38.000 0.031 0.000 1.051 277 I HN 0.183 nan 8.210 nan 0.000 0.409 278 K N 0.244 120.694 120.400 0.083 0.000 2.211 278 K HA -0.218 4.101 4.320 -0.002 0.000 0.203 278 K C 1.998 178.681 176.600 0.139 0.000 1.050 278 K CA 1.249 57.623 56.287 0.146 0.000 0.945 278 K CB -0.076 32.532 32.500 0.181 0.000 0.732 278 K HN 0.171 nan 8.250 nan 0.000 0.451 279 E N 1.130 121.379 120.200 0.082 0.000 2.076 279 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 279 E C 1.465 178.132 176.600 0.110 0.000 0.979 279 E CA 1.309 57.753 56.400 0.073 0.000 0.807 279 E CB 0.106 29.825 29.700 0.031 0.000 0.761 279 E HN 0.202 nan 8.360 nan 0.000 0.454 280 N N -1.082 117.652 118.700 0.057 0.000 2.402 280 N HA -0.026 4.712 4.740 -0.002 0.000 0.174 280 N C -0.230 175.481 175.510 0.335 0.000 1.027 280 N CA 0.429 53.545 53.050 0.110 0.000 0.891 280 N CB 0.250 38.640 38.487 -0.161 0.000 1.016 280 N HN 0.112 nan 8.380 nan 0.000 0.439 281 Y N 0.601 121.025 120.300 0.208 0.000 2.545 281 Y HA 0.454 5.003 4.550 -0.003 0.000 0.324 281 Y C 0.577 176.603 175.900 0.210 0.000 1.220 281 Y CA -0.987 57.226 58.100 0.187 0.000 1.290 281 Y CB 0.503 39.067 38.460 0.174 0.000 1.355 281 Y HN -0.252 nan 8.280 nan 0.000 0.516 282 M N 1.992 121.816 119.600 0.374 0.000 2.080 282 M HA 0.319 4.798 4.480 -0.002 0.000 0.350 282 M C -1.456 175.013 176.300 0.281 0.000 1.143 282 M CA -0.057 55.426 55.300 0.304 0.000 1.064 282 M CB 0.203 32.952 32.600 0.248 0.000 1.429 282 M HN 0.404 nan 8.290 nan 0.000 0.418 283 C N 3.137 122.583 119.300 0.244 0.000 2.281 283 C HA 0.929 5.388 4.460 -0.002 0.000 0.325 283 C C 0.407 175.534 174.990 0.228 0.000 1.282 283 C CA -0.712 58.403 59.018 0.162 0.000 1.640 283 C CB 0.009 27.753 27.740 0.007 0.000 2.288 283 C HN 0.891 nan 8.230 nan 0.000 0.507 284 A N 2.299 125.246 122.820 0.213 0.000 2.539 284 A HA 0.795 5.113 4.320 -0.002 0.000 0.296 284 A C 0.602 178.332 177.584 0.244 0.000 1.073 284 A CA -0.071 52.107 52.037 0.235 0.000 0.700 284 A CB 1.040 20.134 19.000 0.156 0.000 1.296 284 A HN 0.865 nan 8.150 nan 0.000 0.405 285 T N -2.435 112.266 114.554 0.245 0.000 3.014 285 T HA 0.377 4.725 4.350 -0.002 0.000 0.250 285 T C 0.138 174.957 174.700 0.197 0.000 1.060 285 T CA 1.088 63.326 62.100 0.230 0.000 1.040 285 T CB -0.439 68.556 68.868 0.212 0.000 0.971 285 T HN 0.915 nan 8.240 nan 0.000 0.497 286 D N -0.780 119.706 120.400 0.145 0.000 2.692 286 D HA 0.608 5.247 4.640 -0.002 0.000 0.303 286 D C 1.114 177.418 176.300 0.007 0.000 1.278 286 D CA -0.319 53.746 54.000 0.108 0.000 0.852 286 D CB 0.884 41.736 40.800 0.086 0.000 1.375 286 D HN -0.028 nan 8.370 nan 0.000 0.453 287 A N -0.217 122.576 122.820 -0.046 0.000 1.933 287 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 287 A C 1.881 179.386 177.584 -0.132 0.000 1.175 287 A CA 2.171 54.115 52.037 -0.155 0.000 0.628 287 A CB -0.996 17.907 19.000 -0.162 0.000 0.814 287 A HN 0.709 nan 8.150 nan 0.000 0.444 288 E N -0.259 119.901 120.200 -0.068 0.000 2.077 288 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 288 E C 1.921 178.496 176.600 -0.041 0.000 0.989 288 E CA 1.400 57.767 56.400 -0.054 0.000 0.800 288 E CB -0.102 29.582 29.700 -0.027 0.000 0.746 288 E HN 0.752 nan 8.360 nan 0.000 0.452 289 E N -0.430 119.762 120.200 -0.014 0.000 2.150 289 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 289 E C 2.053 178.652 176.600 -0.000 0.000 0.985 289 E CA 0.717 57.128 56.400 0.017 0.000 0.814 289 E CB 0.025 29.766 29.700 0.067 0.000 0.752 289 E HN 0.304 nan 8.360 nan 0.000 0.466 290 M N 0.296 119.861 119.600 -0.058 0.000 2.117 290 M HA -0.122 4.356 4.480 -0.002 0.000 0.262 290 M C 2.298 178.513 176.300 -0.143 0.000 1.065 290 M CA 1.296 56.523 55.300 -0.120 0.000 1.114 290 M CB -0.595 31.825 32.600 -0.301 0.000 1.361 290 M HN 0.154 nan 8.290 nan 0.000 0.408 291 I N -0.060 120.414 120.570 -0.160 0.000 2.163 291 I HA -0.346 3.822 4.170 -0.002 0.000 0.243 291 I C 2.299 178.369 176.117 -0.078 0.000 1.085 291 I CA 1.399 62.613 61.300 -0.144 0.000 1.347 291 I CB -0.366 37.557 38.000 -0.129 0.000 1.044 291 I HN 0.295 nan 8.210 nan 0.000 0.408 292 K N 0.275 120.652 120.400 -0.040 0.000 2.148 292 K HA -0.143 4.175 4.320 -0.002 0.000 0.204 292 K C 2.037 178.657 176.600 0.035 0.000 1.050 292 K CA 0.975 57.260 56.287 -0.003 0.000 0.942 292 K CB -0.051 32.452 32.500 0.005 0.000 0.724 292 K HN 0.313 nan 8.250 nan 0.000 0.446 293 E N 0.832 121.065 120.200 0.055 0.000 2.072 293 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 293 E C 2.083 178.807 176.600 0.206 0.000 0.985 293 E CA 1.026 57.514 56.400 0.148 0.000 0.801 293 E CB -0.096 29.699 29.700 0.157 0.000 0.750 293 E HN 0.343 nan 8.360 nan 0.000 0.452 294 I N 1.182 121.777 120.570 0.041 0.000 2.315 294 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 294 I C 2.244 178.385 176.117 0.040 0.000 1.117 294 I CA 1.038 62.286 61.300 -0.088 0.000 1.404 294 I CB -0.188 37.587 38.000 -0.375 0.000 1.071 294 I HN 0.062 nan 8.210 nan 0.000 0.419 295 E N 0.774 120.990 120.200 0.026 0.000 2.153 295 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 295 E C 2.204 178.862 176.600 0.097 0.000 0.988 295 E CA 0.977 57.410 56.400 0.055 0.000 0.811 295 E CB -0.097 29.610 29.700 0.013 0.000 0.746 295 E HN 0.529 nan 8.360 nan 0.000 0.466 296 R N -0.002 120.551 120.500 0.088 0.000 2.148 296 R HA -0.077 4.262 4.340 -0.002 0.000 0.227 296 R C 1.611 177.891 176.300 -0.033 0.000 1.103 296 R CA 1.151 57.250 56.100 -0.002 0.000 0.983 296 R CB -0.323 29.932 30.300 -0.076 0.000 0.874 296 R HN 0.095 nan 8.270 nan 0.000 0.451 297 F N 1.425 121.466 119.950 0.152 0.000 2.335 297 F HA 0.201 4.726 4.527 -0.003 0.000 0.296 297 F C 2.220 178.164 175.800 0.239 0.000 1.091 297 F CA 0.821 58.946 58.000 0.209 0.000 1.399 297 F CB 0.137 39.351 39.000 0.356 0.000 1.067 297 F HN -0.113 nan 8.300 nan 0.000 0.520 298 K N 0.462 121.151 120.400 0.481 0.000 2.026 298 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 298 K C 1.803 178.516 176.600 0.188 0.000 1.048 298 K CA 1.770 58.273 56.287 0.361 0.000 0.929 298 K CB -0.271 32.396 32.500 0.279 0.000 0.713 298 K HN 0.295 nan 8.250 nan 0.000 0.439 299 E N 0.376 120.653 120.200 0.128 0.000 2.153 299 E HA -0.166 4.182 4.350 -0.002 0.000 0.194 299 E C 1.761 178.392 176.600 0.052 0.000 0.988 299 E CA 1.002 57.443 56.400 0.068 0.000 0.811 299 E CB -0.052 29.667 29.700 0.032 0.000 0.746 299 E HN 0.320 nan 8.360 nan 0.000 0.466 300 A N -0.067 122.782 122.820 0.048 0.000 2.167 300 A HA 0.190 4.509 4.320 -0.002 0.000 0.214 300 A C 1.780 179.397 177.584 0.056 0.000 1.151 300 A CA 1.063 53.113 52.037 0.022 0.000 0.735 300 A CB -0.065 18.918 19.000 -0.029 0.000 0.802 300 A HN 0.367 nan 8.150 nan 0.000 0.467 301 G N -1.717 107.144 108.800 0.103 0.000 2.227 301 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.168 301 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.168 301 G C -0.088 174.922 174.900 0.183 0.000 1.006 301 G CA -0.105 45.086 45.100 0.152 0.000 0.684 301 G HN 0.205 nan 8.290 nan 0.000 0.489 302 I N 2.392 123.008 120.570 0.077 0.000 2.496 302 I HA 0.285 4.453 4.170 -0.002 0.000 0.285 302 I C 0.912 176.925 176.117 -0.173 0.000 1.080 302 I CA 0.060 61.278 61.300 -0.137 0.000 1.404 302 I CB 1.007 38.753 38.000 -0.422 0.000 1.403 302 I HN 0.419 nan 8.210 nan 0.000 0.539 303 N N 3.418 122.009 118.700 -0.181 0.000 2.143 303 N HA 0.057 4.795 4.740 -0.002 0.000 0.222 303 N C -0.046 175.432 175.510 -0.054 0.000 1.264 303 N CA -0.265 52.745 53.050 -0.067 0.000 0.897 303 N CB 0.057 38.514 38.487 -0.051 0.000 1.092 303 N HN 0.678 nan 8.380 nan 0.000 0.516 304 H N -0.215 118.690 119.070 -0.275 0.000 3.036 304 H HA 0.340 4.895 4.556 -0.001 0.000 0.295 304 H C -1.315 173.798 175.328 -0.360 0.000 1.124 304 H CA -0.917 55.039 56.048 -0.152 0.000 1.507 304 H CB 0.331 30.053 29.762 -0.067 0.000 1.591 304 H HN -0.124 nan 8.280 nan 0.000 0.510 305 F N 3.125 123.143 119.950 0.113 0.000 2.396 305 F HA 0.251 4.776 4.527 -0.004 0.000 0.343 305 F C 0.239 175.942 175.800 -0.162 0.000 1.104 305 F CA -0.419 57.533 58.000 -0.080 0.000 1.161 305 F CB 0.877 39.848 39.000 -0.049 0.000 1.146 305 F HN 0.465 nan 8.300 nan 0.000 0.522 306 C N 5.513 124.616 119.300 -0.327 0.000 2.362 306 C HA 0.510 4.968 4.460 -0.002 0.000 0.309 306 C C -0.177 174.565 174.990 -0.414 0.000 1.110 306 C CA -1.208 57.498 59.018 -0.519 0.000 1.485 306 C CB -0.871 26.249 27.740 -1.034 0.000 1.949 306 C HN 0.567 nan 8.230 nan 0.000 0.419 307 L N 3.042 124.144 121.223 -0.203 0.000 2.257 307 L HA 0.543 4.882 4.340 -0.002 0.000 0.290 307 L C 0.924 177.621 176.870 -0.288 0.000 1.044 307 L CA 0.117 54.841 54.840 -0.192 0.000 0.810 307 L CB 0.895 42.929 42.059 -0.041 0.000 1.193 307 L HN 0.814 nan 8.230 nan 0.000 0.425 308 G N 1.712 110.185 108.800 -0.544 0.000 2.350 308 G HA2 0.085 4.043 3.960 -0.002 0.000 0.306 308 G HA3 0.085 4.043 3.960 -0.002 0.000 0.306 308 G C -0.152 174.469 174.900 -0.465 0.000 1.094 308 G CA -0.402 44.374 45.100 -0.540 0.000 0.953 308 G HN 0.584 nan 8.290 nan 0.000 0.420 309 N N 1.609 119.973 118.700 -0.560 0.000 2.399 309 N HA 0.092 4.830 4.740 -0.002 0.000 0.259 309 N C 0.479 175.863 175.510 -0.210 0.000 1.160 309 N CA -0.021 52.560 53.050 -0.781 0.000 0.946 309 N CB 1.249 39.560 38.487 -0.294 0.000 1.156 309 N HN 0.205 nan 8.380 nan 0.000 0.489 310 S N 1.646 117.202 115.700 -0.239 0.000 2.624 310 S HA 0.243 4.711 4.470 -0.002 0.000 0.246 310 S C -0.412 174.193 174.600 0.007 0.000 1.072 310 S CA -0.566 57.656 58.200 0.037 0.000 1.045 310 S CB -0.250 63.022 63.200 0.119 0.000 0.851 310 S HN 0.484 nan 8.310 nan 0.000 0.480 311 S N 3.009 118.702 115.700 -0.012 0.000 2.592 311 S HA 0.245 4.713 4.470 -0.002 0.000 0.271 311 S C -1.603 173.069 174.600 0.119 0.000 1.326 311 S CA -0.832 57.421 58.200 0.088 0.000 1.024 311 S CB 0.882 64.187 63.200 0.176 0.000 0.921 311 S HN 0.304 nan 8.310 nan 0.000 0.527 312 P HA -0.077 nan 4.420 nan 0.000 0.215 312 P C 0.090 177.459 177.300 0.115 0.000 1.153 312 P CA 1.130 64.287 63.100 0.096 0.000 0.853 312 P CB 0.121 31.870 31.700 0.081 0.000 0.788 313 D N -0.820 119.681 120.400 0.168 0.000 2.473 313 D HA 0.069 4.708 4.640 -0.002 0.000 0.226 313 D C 1.171 177.604 176.300 0.221 0.000 1.089 313 D CA -0.394 53.712 54.000 0.177 0.000 0.883 313 D CB 0.925 41.835 40.800 0.183 0.000 1.029 313 D HN -0.260 nan 8.370 nan 0.000 0.517 314 V N 4.380 124.383 119.914 0.147 0.000 2.287 314 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 314 V C 2.069 178.238 176.094 0.125 0.000 1.053 314 V CA 1.882 64.246 62.300 0.107 0.000 1.027 314 V CB -0.612 31.209 31.823 -0.003 0.000 0.646 314 V HN 0.602 nan 8.190 nan 0.000 0.447 315 N N -0.640 118.134 118.700 0.123 0.000 2.166 315 N HA -0.187 4.551 4.740 -0.002 0.000 0.186 315 N C 1.806 177.438 175.510 0.204 0.000 1.019 315 N CA 1.382 54.506 53.050 0.123 0.000 0.856 315 N CB -0.241 38.305 38.487 0.099 0.000 0.993 315 N HN 0.519 nan 8.380 nan 0.000 0.426 316 F N 1.680 121.694 119.950 0.106 0.000 2.186 316 F HA 0.041 4.567 4.527 -0.002 0.000 0.299 316 F C 2.192 178.122 175.800 0.217 0.000 1.090 316 F CA 1.232 59.311 58.000 0.132 0.000 1.307 316 F CB -0.747 38.318 39.000 0.109 0.000 1.019 316 F HN -0.093 nan 8.300 nan 0.000 0.489 317 G N 0.665 109.573 108.800 0.181 0.000 2.462 317 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.220 317 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.220 317 G C 1.729 176.885 174.900 0.427 0.000 1.121 317 G CA 1.313 46.575 45.100 0.270 0.000 0.758 317 G HN 0.496 nan 8.290 nan 0.000 0.559 318 I N 0.241 120.982 120.570 0.286 0.000 2.429 318 I HA 0.015 4.184 4.170 -0.002 0.000 0.247 318 I C 2.109 178.398 176.117 0.287 0.000 1.099 318 I CA 0.575 62.051 61.300 0.294 0.000 1.422 318 I CB -0.136 37.893 38.000 0.049 0.000 1.112 318 I HN -0.061 nan 8.210 nan 0.000 0.430 319 D N 1.164 121.651 120.400 0.144 0.000 2.123 319 D HA -0.202 4.437 4.640 -0.002 0.000 0.196 319 D C 1.972 178.292 176.300 0.033 0.000 0.992 319 D CA 1.330 55.388 54.000 0.096 0.000 0.833 319 D CB -0.259 40.605 40.800 0.106 0.000 0.954 319 D HN 0.203 nan 8.370 nan 0.000 0.455 320 I N 0.039 120.537 120.570 -0.119 0.000 2.700 320 I HA -0.207 3.962 4.170 -0.002 0.000 0.261 320 I C 1.405 177.379 176.117 -0.239 0.000 1.219 320 I CA 0.691 61.831 61.300 -0.267 0.000 1.463 320 I CB -0.281 37.336 38.000 -0.639 0.000 1.092 320 I HN -0.141 nan 8.210 nan 0.000 0.452 321 F N 0.553 120.423 119.950 -0.133 0.000 2.699 321 F HA -0.061 4.464 4.527 -0.003 0.000 0.298 321 F C 2.146 177.822 175.800 -0.207 0.000 1.154 321 F CA 0.796 58.676 58.000 -0.200 0.000 1.457 321 F CB -0.569 38.270 39.000 -0.268 0.000 1.106 321 F HN 0.016 nan 8.300 nan 0.000 0.585 322 K N -0.081 120.303 120.400 -0.027 0.000 2.209 322 K HA -0.153 4.165 4.320 -0.002 0.000 0.204 322 K C 1.722 178.267 176.600 -0.092 0.000 1.048 322 K CA 1.155 57.414 56.287 -0.048 0.000 0.940 322 K CB -0.052 32.438 32.500 -0.016 0.000 0.729 322 K HN 0.205 nan 8.250 nan 0.000 0.451 323 E N 0.096 120.216 120.200 -0.134 0.000 2.250 323 E HA -0.042 4.307 4.350 -0.002 0.000 0.192 323 E C 2.079 178.555 176.600 -0.206 0.000 0.986 323 E CA 0.569 56.881 56.400 -0.146 0.000 0.849 323 E CB 0.227 29.844 29.700 -0.137 0.000 0.797 323 E HN 0.050 nan 8.360 nan 0.000 0.482 324 V N 1.533 121.252 119.914 -0.325 0.000 2.379 324 V HA -0.135 3.984 4.120 -0.002 0.000 0.243 324 V C 2.414 178.356 176.094 -0.253 0.000 1.035 324 V CA 0.922 62.986 62.300 -0.393 0.000 1.035 324 V CB -0.355 30.964 31.823 -0.840 0.000 0.673 324 V HN 0.141 nan 8.190 nan 0.000 0.457 325 I N 0.530 120.979 120.570 -0.202 0.000 2.118 325 I HA -0.206 3.963 4.170 -0.002 0.000 0.241 325 I C -0.182 175.859 176.117 -0.126 0.000 1.070 325 I CA 1.993 63.197 61.300 -0.160 0.000 1.327 325 I CB -1.507 36.373 38.000 -0.200 0.000 1.034 325 I HN 0.357 nan 8.210 nan 0.000 0.405 326 P HA -0.144 nan 4.420 nan 0.000 0.219 326 P C 1.225 178.477 177.300 -0.079 0.000 1.146 326 P CA 1.561 64.612 63.100 -0.082 0.000 0.808 326 P CB -0.008 31.649 31.700 -0.071 0.000 0.779 327 A N -0.566 122.195 122.820 -0.097 0.000 2.016 327 A HA -0.039 4.279 4.320 -0.002 0.000 0.217 327 A C 1.947 179.480 177.584 -0.086 0.000 1.162 327 A CA 1.473 53.457 52.037 -0.088 0.000 0.662 327 A CB -1.232 17.706 19.000 -0.102 0.000 0.812 327 A HN 0.204 nan 8.150 nan 0.000 0.450 328 V N -5.269 114.582 119.914 -0.104 0.000 3.647 328 V HA 0.358 4.476 4.120 -0.002 0.000 0.279 328 V C 0.833 176.889 176.094 -0.064 0.000 1.314 328 V CA 0.573 62.814 62.300 -0.099 0.000 1.125 328 V CB -0.748 30.977 31.823 -0.163 0.000 0.907 328 V HN 0.534 nan 8.190 nan 0.000 0.434 329 R N -0.568 119.896 120.500 -0.060 0.000 3.259 329 R HA -0.083 4.255 4.340 -0.002 0.000 0.484 329 R C -0.330 175.947 176.300 -0.039 0.000 0.905 329 R CA 0.811 56.886 56.100 -0.041 0.000 1.125 329 R CB -1.898 28.389 30.300 -0.022 0.000 1.901 329 R HN 0.666 nan 8.270 nan 0.000 0.473 330 D N 0.000 120.369 120.400 -0.052 0.000 6.856 330 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 330 D CA 0.000 53.973 54.000 -0.044 0.000 0.868 330 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 330 D HN 0.000 nan 8.370 nan 0.000 0.683