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 2gg0_1_A DATA FIRST_RESID 3 DATA SEQUENCE ISIKTPEDIE KMRVAGRLAA EVLEMIEPYV KPGVSTGELD RICNDYIVNE DATA SEQUENCE QHAVSACLGY HGYPKSVCIS INEVVCHGIP DDAKLLKDGD IVNIDVTVIK DATA SEQUENCE DGFHGDTSKM FIVGKPTIMG ERLCRITQES LYLALRMVKP GINLREIGAA DATA SEQUENCE IQKFVEAEGF SVVREYCGHG IGRGFHEEPQ VLHYDSRETN VVLKPGMTFT DATA SEQUENCE IEPMVNAGKK EIRTMKDGWT VKTKDRSLSA QYEHTIVVTD NGCEILTLRK DATA SEQUENCE DDTIPAIISH DE 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.153 176.117 0.060 0.000 1.063 3 I CA 0.000 61.328 61.300 0.047 0.000 1.566 3 I CB 0.000 38.025 38.000 0.042 0.000 1.214 4 S N 6.254 121.999 115.700 0.075 0.000 2.549 4 S HA 0.426 4.882 4.470 -0.024 0.000 0.286 4 S C -0.414 174.239 174.600 0.089 0.000 1.314 4 S CA -0.176 58.073 58.200 0.082 0.000 1.062 4 S CB 0.234 63.492 63.200 0.097 0.000 0.865 4 S HN 0.355 nan 8.310 nan 0.000 0.498 5 I N 4.281 124.897 120.570 0.077 0.000 2.355 5 I HA 0.371 4.527 4.170 -0.024 0.000 0.288 5 I C 0.046 176.207 176.117 0.073 0.000 0.999 5 I CA -0.810 60.533 61.300 0.071 0.000 1.163 5 I CB 1.184 39.216 38.000 0.053 0.000 1.316 5 I HN 0.604 nan 8.210 nan 0.000 0.454 6 K N 3.882 124.326 120.400 0.073 0.000 2.270 6 K HA 0.286 4.592 4.320 -0.024 0.000 0.276 6 K C 0.641 177.260 176.600 0.030 0.000 1.023 6 K CA -0.174 56.153 56.287 0.068 0.000 0.955 6 K CB 0.604 33.138 32.500 0.055 0.000 0.975 6 K HN 0.743 nan 8.250 nan 0.000 0.471 7 T N -0.284 114.285 114.554 0.024 0.000 2.816 7 T HA 0.243 4.578 4.350 -0.024 0.000 0.282 7 T C -1.723 172.958 174.700 -0.032 0.000 0.993 7 T CA -1.700 60.402 62.100 0.003 0.000 0.994 7 T CB 0.897 69.773 68.868 0.013 0.000 1.025 7 T HN 0.250 nan 8.240 nan 0.000 0.529 8 P HA -0.056 nan 4.420 nan 0.000 0.216 8 P C 1.211 178.466 177.300 -0.074 0.000 1.150 8 P CA 1.041 64.112 63.100 -0.048 0.000 0.837 8 P CB 0.028 31.709 31.700 -0.033 0.000 0.786 9 E N -0.338 119.824 120.200 -0.064 0.000 2.058 9 E HA -0.188 4.148 4.350 -0.024 0.000 0.194 9 E C 1.776 178.267 176.600 -0.181 0.000 0.997 9 E CA 1.399 57.748 56.400 -0.085 0.000 0.801 9 E CB -0.921 28.756 29.700 -0.039 0.000 0.746 9 E HN 0.275 nan 8.360 nan 0.000 0.450 10 D N 0.272 120.552 120.400 -0.200 0.000 2.123 10 D HA -0.159 4.467 4.640 -0.024 0.000 0.196 10 D C 1.998 177.964 176.300 -0.556 0.000 0.992 10 D CA 0.976 54.688 54.000 -0.479 0.000 0.833 10 D CB -0.237 40.459 40.800 -0.172 0.000 0.954 10 D HN 0.218 nan 8.370 nan 0.000 0.455 11 I N 0.557 120.965 120.570 -0.270 0.000 2.252 11 I HA -0.222 3.934 4.170 -0.024 0.000 0.245 11 I C 2.364 178.361 176.117 -0.199 0.000 1.102 11 I CA 0.847 62.027 61.300 -0.200 0.000 1.385 11 I CB -0.104 37.829 38.000 -0.112 0.000 1.064 11 I HN -0.102 nan 8.210 nan 0.000 0.414 12 E N 1.726 121.817 120.200 -0.181 0.000 2.110 12 E HA -0.220 4.115 4.350 -0.024 0.000 0.193 12 E C 2.007 178.503 176.600 -0.173 0.000 0.988 12 E CA 1.592 57.907 56.400 -0.143 0.000 0.804 12 E CB -0.049 29.588 29.700 -0.106 0.000 0.745 12 E HN 0.306 nan 8.360 nan 0.000 0.458 13 K N -0.564 119.664 120.400 -0.287 0.000 2.148 13 K HA -0.058 4.248 4.320 -0.024 0.000 0.204 13 K C 2.011 178.473 176.600 -0.230 0.000 1.050 13 K CA 1.191 57.308 56.287 -0.284 0.000 0.942 13 K CB -0.084 32.146 32.500 -0.449 0.000 0.724 13 K HN 0.220 nan 8.250 nan 0.000 0.446 14 M N 0.588 120.007 119.600 -0.302 0.000 2.175 14 M HA -0.093 4.373 4.480 -0.024 0.000 0.264 14 M C 1.905 178.168 176.300 -0.062 0.000 1.063 14 M CA 1.470 56.700 55.300 -0.117 0.000 1.119 14 M CB -0.694 31.840 32.600 -0.110 0.000 1.377 14 M HN 0.107 nan 8.290 nan 0.000 0.415 15 R N -0.498 119.951 120.500 -0.085 0.000 2.083 15 R HA -0.121 4.205 4.340 -0.024 0.000 0.237 15 R C 2.251 178.531 176.300 -0.034 0.000 1.137 15 R CA 1.364 57.430 56.100 -0.057 0.000 0.951 15 R CB -0.659 29.604 30.300 -0.063 0.000 0.851 15 R HN 0.217 nan 8.270 nan 0.000 0.434 16 V N 0.870 120.761 119.914 -0.038 0.000 2.307 16 V HA -0.223 3.882 4.120 -0.024 0.000 0.245 16 V C 2.461 178.555 176.094 0.001 0.000 1.045 16 V CA 1.980 64.270 62.300 -0.017 0.000 1.024 16 V CB -0.692 31.120 31.823 -0.020 0.000 0.651 16 V HN 0.413 nan 8.190 nan 0.000 0.449 17 A N 0.412 123.237 122.820 0.009 0.000 1.902 17 A HA -0.078 4.228 4.320 -0.024 0.000 0.217 17 A C 2.401 180.003 177.584 0.030 0.000 1.181 17 A CA 1.911 53.963 52.037 0.024 0.000 0.623 17 A CB -1.209 17.824 19.000 0.055 0.000 0.818 17 A HN 0.532 nan 8.150 nan 0.000 0.443 18 G N -0.712 108.107 108.800 0.031 0.000 2.418 18 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.217 18 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.217 18 G C 1.745 176.672 174.900 0.046 0.000 1.158 18 G CA 0.971 46.096 45.100 0.042 0.000 0.771 18 G HN 0.529 nan 8.290 nan 0.000 0.545 19 R N -0.029 120.488 120.500 0.029 0.000 2.081 19 R HA 0.029 4.354 4.340 -0.024 0.000 0.235 19 R C 2.594 178.928 176.300 0.057 0.000 1.131 19 R CA 1.096 57.218 56.100 0.037 0.000 0.960 19 R CB -0.380 29.933 30.300 0.021 0.000 0.856 19 R HN 0.401 nan 8.270 nan 0.000 0.436 20 L N 0.142 121.393 121.223 0.047 0.000 2.046 20 L HA -0.166 4.160 4.340 -0.024 0.000 0.208 20 L C 2.738 179.659 176.870 0.085 0.000 1.077 20 L CA 1.428 56.303 54.840 0.058 0.000 0.747 20 L CB -0.572 41.499 42.059 0.021 0.000 0.896 20 L HN 0.307 nan 8.230 nan 0.000 0.432 21 A N -0.031 122.830 122.820 0.070 0.000 1.898 21 A HA -0.140 4.166 4.320 -0.024 0.000 0.216 21 A C 2.556 180.201 177.584 0.102 0.000 1.181 21 A CA 1.602 53.686 52.037 0.079 0.000 0.620 21 A CB -0.717 18.324 19.000 0.069 0.000 0.819 21 A HN 0.391 nan 8.150 nan 0.000 0.442 22 A N -0.073 122.810 122.820 0.105 0.000 1.908 22 A HA -0.229 4.076 4.320 -0.024 0.000 0.218 22 A C 1.906 179.558 177.584 0.114 0.000 1.181 22 A CA 1.826 53.933 52.037 0.116 0.000 0.627 22 A CB -0.586 18.483 19.000 0.114 0.000 0.818 22 A HN 0.649 nan 8.150 nan 0.000 0.445 23 E N -0.472 119.801 120.200 0.121 0.000 2.204 23 E HA -0.074 4.261 4.350 -0.024 0.000 0.194 23 E C 1.915 178.598 176.600 0.137 0.000 0.989 23 E CA 0.914 57.398 56.400 0.140 0.000 0.824 23 E CB -0.202 29.605 29.700 0.177 0.000 0.756 23 E HN 0.439 nan 8.360 nan 0.000 0.477 24 V N 1.442 121.453 119.914 0.162 0.000 2.287 24 V HA -0.277 3.828 4.120 -0.024 0.000 0.248 24 V C 2.266 178.391 176.094 0.053 0.000 1.053 24 V CA 1.540 63.901 62.300 0.103 0.000 1.027 24 V CB -0.444 31.460 31.823 0.135 0.000 0.646 24 V HN 0.296 nan 8.190 nan 0.000 0.447 25 L N -0.398 120.892 121.223 0.113 0.000 2.093 25 L HA -0.163 4.162 4.340 -0.024 0.000 0.208 25 L C 2.607 179.590 176.870 0.189 0.000 1.085 25 L CA 1.546 56.499 54.840 0.188 0.000 0.755 25 L CB -0.640 41.524 42.059 0.176 0.000 0.904 25 L HN 0.408 nan 8.230 nan 0.000 0.435 26 E N -0.308 119.961 120.200 0.114 0.000 2.106 26 E HA -0.242 4.094 4.350 -0.024 0.000 0.192 26 E C 2.203 178.830 176.600 0.045 0.000 0.984 26 E CA 1.037 57.492 56.400 0.091 0.000 0.806 26 E CB -0.134 29.608 29.700 0.070 0.000 0.750 26 E HN 0.383 nan 8.360 nan 0.000 0.458 27 M N 0.942 120.517 119.600 -0.041 0.000 2.175 27 M HA -0.108 4.357 4.480 -0.024 0.000 0.264 27 M C 2.124 178.418 176.300 -0.011 0.000 1.063 27 M CA 1.227 56.438 55.300 -0.148 0.000 1.119 27 M CB -0.178 32.078 32.600 -0.574 0.000 1.377 27 M HN 0.116 nan 8.290 nan 0.000 0.415 28 I N 1.030 121.602 120.570 0.003 0.000 2.761 28 I HA -0.130 4.026 4.170 -0.024 0.000 0.261 28 I C 2.235 178.383 176.117 0.051 0.000 1.198 28 I CA 0.896 62.224 61.300 0.047 0.000 1.482 28 I CB -0.577 37.376 38.000 -0.079 0.000 1.100 28 I HN 0.326 nan 8.210 nan 0.000 0.445 29 E N 1.796 122.035 120.200 0.065 0.000 2.065 29 E HA -0.216 4.119 4.350 -0.024 0.000 0.201 29 E C -0.657 175.925 176.600 -0.030 0.000 1.016 29 E CA 2.205 58.653 56.400 0.079 0.000 0.818 29 E CB -1.393 28.458 29.700 0.252 0.000 0.749 29 E HN 0.338 nan 8.360 nan 0.000 0.453 30 P HA -0.126 nan 4.420 nan 0.000 0.228 30 P C 0.751 177.849 177.300 -0.336 0.000 1.151 30 P CA 1.124 64.081 63.100 -0.239 0.000 0.770 30 P CB -0.434 31.055 31.700 -0.351 0.000 0.786 31 Y N -0.835 119.397 120.300 -0.113 0.000 2.523 31 Y HA 0.059 4.592 4.550 -0.029 0.000 0.279 31 Y C 1.356 177.167 175.900 -0.149 0.000 1.139 31 Y CA -0.081 57.947 58.100 -0.120 0.000 1.296 31 Y CB -0.245 38.138 38.460 -0.127 0.000 1.045 31 Y HN -0.325 nan 8.280 nan 0.000 0.538 32 V N 3.364 123.226 119.914 -0.088 0.000 2.326 32 V HA 0.157 4.262 4.120 -0.024 0.000 0.249 32 V C -0.080 175.963 176.094 -0.085 0.000 1.114 32 V CA -0.078 62.117 62.300 -0.174 0.000 1.028 32 V CB -0.547 31.003 31.823 -0.456 0.000 1.170 32 V HN 0.090 nan 8.190 nan 0.000 0.494 33 K N 4.432 124.802 120.400 -0.049 0.000 2.536 33 K HA 0.523 4.829 4.320 -0.024 0.000 0.269 33 K C -3.049 173.540 176.600 -0.018 0.000 0.965 33 K CA -2.284 53.987 56.287 -0.027 0.000 0.860 33 K CB 2.069 34.552 32.500 -0.029 0.000 1.423 33 K HN 0.059 nan 8.250 nan 0.000 0.438 34 P HA 0.043 nan 4.420 nan 0.000 0.265 34 P C 0.697 177.993 177.300 -0.007 0.000 1.193 34 P CA 1.120 64.216 63.100 -0.007 0.000 0.765 34 P CB 0.320 32.018 31.700 -0.003 0.000 0.823 35 G N 1.335 110.131 108.800 -0.007 0.000 2.234 35 G HA2 -0.238 3.708 3.960 -0.024 0.000 0.235 35 G HA3 -0.238 3.708 3.960 -0.024 0.000 0.235 35 G C 0.210 175.107 174.900 -0.006 0.000 0.997 35 G CA -0.027 45.070 45.100 -0.005 0.000 0.623 35 G HN 0.669 nan 8.290 nan 0.000 0.514 36 V N 2.531 122.440 119.914 -0.008 0.000 2.811 36 V HA 0.571 4.677 4.120 -0.024 0.000 0.302 36 V C 1.152 177.235 176.094 -0.018 0.000 1.063 36 V CA 0.671 62.966 62.300 -0.009 0.000 1.088 36 V CB 1.475 33.295 31.823 -0.005 0.000 0.982 36 V HN 1.348 nan 8.190 nan 0.000 0.485 37 S N 3.216 118.904 115.700 -0.020 0.000 2.610 37 S HA 0.209 4.664 4.470 -0.024 0.000 0.273 37 S C 1.227 175.806 174.600 -0.035 0.000 1.274 37 S CA 0.113 58.299 58.200 -0.024 0.000 1.023 37 S CB 1.419 64.606 63.200 -0.022 0.000 0.962 37 S HN 1.083 nan 8.310 nan 0.000 0.523 38 T N -0.240 114.295 114.554 -0.032 0.000 2.915 38 T HA 0.056 4.391 4.350 -0.024 0.000 0.269 38 T C 1.981 176.656 174.700 -0.042 0.000 1.071 38 T CA 1.007 63.084 62.100 -0.038 0.000 1.132 38 T CB -1.236 67.618 68.868 -0.023 0.000 0.878 38 T HN 0.835 nan 8.240 nan 0.000 0.479 39 G N 1.366 110.143 108.800 -0.038 0.000 2.440 39 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.218 39 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.218 39 G C 1.421 176.288 174.900 -0.055 0.000 1.154 39 G CA 1.030 46.103 45.100 -0.044 0.000 0.767 39 G HN 0.673 nan 8.290 nan 0.000 0.552 40 E N 0.099 120.265 120.200 -0.056 0.000 2.047 40 E HA -0.052 4.284 4.350 -0.024 0.000 0.191 40 E C 2.524 179.059 176.600 -0.109 0.000 0.987 40 E CA 0.624 56.980 56.400 -0.074 0.000 0.799 40 E CB -0.286 29.378 29.700 -0.059 0.000 0.752 40 E HN 0.437 nan 8.360 nan 0.000 0.449 41 L N 0.694 121.855 121.223 -0.105 0.000 2.042 41 L HA -0.223 4.102 4.340 -0.024 0.000 0.210 41 L C 2.399 179.197 176.870 -0.120 0.000 1.076 41 L CA 1.861 56.619 54.840 -0.136 0.000 0.749 41 L CB -0.552 41.436 42.059 -0.119 0.000 0.893 41 L HN 0.319 nan 8.230 nan 0.000 0.432 42 D N -0.186 120.166 120.400 -0.080 0.000 2.144 42 D HA -0.176 4.449 4.640 -0.024 0.000 0.200 42 D C 2.334 178.597 176.300 -0.062 0.000 0.978 42 D CA 1.037 55.004 54.000 -0.056 0.000 0.833 42 D CB 0.146 40.924 40.800 -0.037 0.000 0.961 42 D HN 0.101 nan 8.370 nan 0.000 0.470 43 R N -0.222 120.233 120.500 -0.075 0.000 2.092 43 R HA -0.034 4.292 4.340 -0.024 0.000 0.231 43 R C 2.449 178.693 176.300 -0.092 0.000 1.119 43 R CA 1.057 57.114 56.100 -0.072 0.000 0.970 43 R CB -0.266 29.992 30.300 -0.071 0.000 0.864 43 R HN 0.358 nan 8.270 nan 0.000 0.440 44 I N -0.023 120.455 120.570 -0.153 0.000 2.226 44 I HA -0.345 3.810 4.170 -0.024 0.000 0.245 44 I C 2.395 178.434 176.117 -0.129 0.000 1.100 44 I CA 1.048 62.215 61.300 -0.222 0.000 1.374 44 I CB -0.292 37.426 38.000 -0.470 0.000 1.057 44 I HN 0.241 nan 8.210 nan 0.000 0.413 45 C N 0.192 119.431 119.300 -0.101 0.000 2.432 45 C HA -0.164 4.281 4.460 -0.024 0.000 0.277 45 C C 2.715 177.726 174.990 0.034 0.000 1.249 45 C CA 1.104 60.111 59.018 -0.019 0.000 1.725 45 C CB -1.451 26.279 27.740 -0.017 0.000 2.028 45 C HN 0.568 nan 8.230 nan 0.000 0.477 46 N N 0.773 119.473 118.700 -0.000 0.000 2.142 46 N HA -0.152 4.574 4.740 -0.024 0.000 0.186 46 N C 1.094 176.605 175.510 0.000 0.000 1.023 46 N CA 1.471 54.523 53.050 0.002 0.000 0.852 46 N CB -0.259 38.221 38.487 -0.011 0.000 0.998 46 N HN 0.438 nan 8.380 nan 0.000 0.424 47 D N -0.116 120.282 120.400 -0.004 0.000 2.123 47 D HA -0.179 4.446 4.640 -0.024 0.000 0.196 47 D C 1.604 177.914 176.300 0.015 0.000 0.992 47 D CA 0.913 54.909 54.000 -0.006 0.000 0.833 47 D CB -0.518 40.275 40.800 -0.012 0.000 0.954 47 D HN 0.425 nan 8.370 nan 0.000 0.455 48 Y N 0.883 121.131 120.300 -0.087 0.000 2.163 48 Y HA -0.138 4.401 4.550 -0.018 0.000 0.288 48 Y C 2.283 178.128 175.900 -0.093 0.000 1.136 48 Y CA 1.204 59.253 58.100 -0.085 0.000 1.147 48 Y CB -0.154 38.264 38.460 -0.069 0.000 0.987 48 Y HN -0.108 nan 8.280 nan 0.000 0.509 49 I N -0.979 119.583 120.570 -0.012 0.000 2.163 49 I HA -0.349 3.806 4.170 -0.024 0.000 0.243 49 I C 2.108 178.130 176.117 -0.158 0.000 1.085 49 I CA 1.474 62.720 61.300 -0.091 0.000 1.347 49 I CB -0.492 37.501 38.000 -0.011 0.000 1.044 49 I HN 0.125 nan 8.210 nan 0.000 0.408 50 V N 0.738 120.582 119.914 -0.116 0.000 2.302 50 V HA -0.197 3.908 4.120 -0.024 0.000 0.243 50 V C 1.744 177.728 176.094 -0.183 0.000 1.036 50 V CA 2.224 64.462 62.300 -0.103 0.000 1.020 50 V CB -0.789 31.005 31.823 -0.048 0.000 0.657 50 V HN 0.449 nan 8.190 nan 0.000 0.453 51 N N -0.668 117.906 118.700 -0.209 0.000 2.395 51 N HA -0.031 4.695 4.740 -0.024 0.000 0.175 51 N C 1.641 176.865 175.510 -0.478 0.000 1.029 51 N CA 0.788 53.694 53.050 -0.240 0.000 0.897 51 N CB 0.235 38.654 38.487 -0.112 0.000 0.991 51 N HN 0.559 nan 8.380 nan 0.000 0.441 52 E N 0.644 120.519 120.200 -0.541 0.000 2.228 52 E HA 0.053 4.388 4.350 -0.024 0.000 0.197 52 E C 1.382 177.564 176.600 -0.697 0.000 0.909 52 E CA 0.300 56.331 56.400 -0.615 0.000 0.911 52 E CB 0.132 29.482 29.700 -0.584 0.000 0.887 52 E HN 0.287 nan 8.360 nan 0.000 0.481 53 Q N 0.283 119.694 119.800 -0.648 0.000 2.378 53 Q HA -0.028 4.298 4.340 -0.024 0.000 0.205 53 Q C -0.379 175.494 176.000 -0.212 0.000 0.954 53 Q CA 0.381 55.950 55.803 -0.388 0.000 0.901 53 Q CB 0.182 28.737 28.738 -0.305 0.000 0.981 53 Q HN 0.327 nan 8.270 nan 0.000 0.483 54 H N -1.263 117.728 119.070 -0.132 0.000 2.692 54 H HA -0.157 4.385 4.556 -0.023 0.000 0.316 54 H C -0.353 174.930 175.328 -0.075 0.000 1.176 54 H CA 0.808 56.804 56.048 -0.087 0.000 1.142 54 H CB -1.714 28.006 29.762 -0.070 0.000 1.475 54 H HN 0.402 nan 8.280 nan 0.000 0.423 55 A N -0.418 122.386 122.820 -0.026 0.000 2.443 55 A HA 0.861 5.167 4.320 -0.024 0.000 0.278 55 A C -0.245 177.311 177.584 -0.048 0.000 1.252 55 A CA -0.179 51.835 52.037 -0.038 0.000 0.816 55 A CB 2.027 20.993 19.000 -0.057 0.000 1.369 55 A HN 0.100 nan 8.150 nan 0.000 0.446 56 V N -0.045 119.829 119.914 -0.066 0.000 2.876 56 V HA 0.584 4.690 4.120 -0.024 0.000 0.312 56 V C 0.400 176.447 176.094 -0.078 0.000 1.085 56 V CA -0.580 61.684 62.300 -0.060 0.000 0.945 56 V CB 1.831 33.622 31.823 -0.054 0.000 1.017 56 V HN 0.998 nan 8.190 nan 0.000 0.428 57 S N 2.196 117.866 115.700 -0.049 0.000 2.510 57 S HA 0.373 4.829 4.470 -0.024 0.000 0.279 57 S C 1.260 175.820 174.600 -0.067 0.000 1.284 57 S CA 0.163 58.333 58.200 -0.050 0.000 1.059 57 S CB 1.184 64.383 63.200 -0.001 0.000 0.901 57 S HN 1.134 nan 8.310 nan 0.000 0.491 58 A N 4.031 126.753 122.820 -0.164 0.000 2.119 58 A HA 0.023 4.328 4.320 -0.024 0.000 0.217 58 A C 2.053 179.647 177.584 0.017 0.000 1.153 58 A CA 1.002 52.913 52.037 -0.210 0.000 0.692 58 A CB -0.877 17.680 19.000 -0.739 0.000 0.799 58 A HN 0.935 nan 8.150 nan 0.000 0.458 59 C N -1.360 117.972 119.300 0.054 0.000 2.512 59 C HA 0.248 4.694 4.460 -0.024 0.000 0.276 59 C C 1.022 176.172 174.990 0.266 0.000 1.368 59 C CA -0.500 58.600 59.018 0.136 0.000 1.755 59 C CB -1.390 26.347 27.740 -0.005 0.000 2.008 59 C HN 0.583 nan 8.230 nan 0.000 0.511 60 L N 1.782 123.122 121.223 0.196 0.000 2.500 60 L HA 0.490 4.816 4.340 -0.024 0.000 0.272 60 L C 1.152 178.132 176.870 0.183 0.000 1.149 60 L CA 1.595 56.539 54.840 0.173 0.000 0.897 60 L CB -0.179 41.931 42.059 0.085 0.000 1.178 60 L HN 0.528 nan 8.230 nan 0.000 0.473 61 G N 3.360 112.268 108.800 0.181 0.000 2.205 61 G HA2 -0.366 3.580 3.960 -0.024 0.000 0.261 61 G HA3 -0.366 3.580 3.960 -0.024 0.000 0.261 61 G C 0.136 175.187 174.900 0.252 0.000 0.980 61 G CA 0.375 45.577 45.100 0.170 0.000 0.632 61 G HN 0.836 nan 8.290 nan 0.000 0.533 62 Y N 2.760 123.190 120.300 0.217 0.000 2.537 62 Y HA 0.389 4.926 4.550 -0.022 0.000 0.339 62 Y C 1.552 177.703 175.900 0.420 0.000 1.066 62 Y CA 0.608 58.884 58.100 0.294 0.000 1.357 62 Y CB -0.326 38.333 38.460 0.331 0.000 1.175 62 Y HN 0.483 nan 8.280 nan 0.000 0.525 63 H N 3.829 122.795 119.070 -0.174 0.000 2.781 63 H HA -0.248 4.293 4.556 -0.024 0.000 0.301 63 H C 1.368 176.869 175.328 0.289 0.000 1.124 63 H CA 1.017 57.054 56.048 -0.017 0.000 1.154 63 H CB -1.404 28.295 29.762 -0.104 0.000 1.355 63 H HN 1.174 nan 8.280 nan 0.000 0.385 64 G N -0.595 108.402 108.800 0.328 0.000 2.175 64 G HA2 -0.353 3.592 3.960 -0.024 0.000 0.244 64 G HA3 -0.353 3.592 3.960 -0.024 0.000 0.244 64 G C 0.003 175.116 174.900 0.356 0.000 0.982 64 G CA 0.186 45.485 45.100 0.332 0.000 0.641 64 G HN 0.588 nan 8.290 nan 0.000 0.527 65 Y N 2.945 123.305 120.300 0.101 0.000 2.721 65 Y HA 0.370 4.905 4.550 -0.025 0.000 0.329 65 Y C -0.586 175.189 175.900 -0.209 0.000 1.211 65 Y CA -0.566 57.271 58.100 -0.438 0.000 1.512 65 Y CB 1.114 39.202 38.460 -0.620 0.000 1.249 65 Y HN 0.072 nan 8.280 nan 0.000 0.549 66 P HA 0.021 nan 4.420 nan 0.000 0.245 66 P C -0.483 176.567 177.300 -0.418 0.000 1.206 66 P CA 0.850 63.683 63.100 -0.445 0.000 0.781 66 P CB 0.646 32.136 31.700 -0.351 0.000 0.994 67 K N -1.296 118.729 120.400 -0.625 0.000 2.349 67 K HA 0.363 4.668 4.320 -0.024 0.000 0.243 67 K C 0.830 177.468 176.600 0.063 0.000 1.058 67 K CA -0.640 55.502 56.287 -0.243 0.000 0.871 67 K CB 0.905 33.250 32.500 -0.258 0.000 1.337 67 K HN -0.353 nan 8.250 nan 0.000 0.469 68 S N -0.515 115.232 115.700 0.079 0.000 2.475 68 S HA 0.084 4.539 4.470 -0.024 0.000 0.224 68 S C 0.526 175.187 174.600 0.103 0.000 1.042 68 S CA 0.268 58.520 58.200 0.087 0.000 0.935 68 S CB 0.282 63.501 63.200 0.031 0.000 0.801 68 S HN 0.369 nan 8.310 nan 0.000 0.509 69 V N -1.289 118.691 119.914 0.110 0.000 3.126 69 V HA 0.716 4.821 4.120 -0.024 0.000 0.314 69 V C -0.818 175.342 176.094 0.110 0.000 1.138 69 V CA -1.275 61.072 62.300 0.078 0.000 1.034 69 V CB 1.105 32.955 31.823 0.045 0.000 1.075 69 V HN 0.164 nan 8.190 nan 0.000 0.442 70 C N 2.311 121.639 119.300 0.048 0.000 2.329 70 C HA 0.743 5.189 4.460 -0.024 0.000 0.329 70 C C -0.032 174.992 174.990 0.057 0.000 1.275 70 C CA -0.359 58.694 59.018 0.059 0.000 1.726 70 C CB -0.107 27.627 27.740 -0.010 0.000 2.291 70 C HN 0.760 nan 8.230 nan 0.000 0.514 71 I N 3.086 123.692 120.570 0.061 0.000 2.439 71 I HA 0.279 4.435 4.170 -0.024 0.000 0.283 71 I C -0.277 175.861 176.117 0.035 0.000 1.023 71 I CA 0.305 61.627 61.300 0.036 0.000 1.100 71 I CB 1.314 39.322 38.000 0.014 0.000 1.238 71 I HN 0.577 nan 8.210 nan 0.000 0.445 72 S N 7.152 122.866 115.700 0.024 0.000 2.498 72 S HA 0.641 5.097 4.470 -0.024 0.000 0.317 72 S C -0.336 174.267 174.600 0.004 0.000 1.090 72 S CA -0.480 57.728 58.200 0.013 0.000 1.089 72 S CB 1.443 64.640 63.200 -0.005 0.000 0.997 72 S HN 0.358 nan 8.310 nan 0.000 0.470 73 I N 3.596 124.169 120.570 0.004 0.000 2.404 73 I HA 0.380 4.535 4.170 -0.024 0.000 0.293 73 I C 0.434 176.547 176.117 -0.006 0.000 0.992 73 I CA -0.556 60.744 61.300 0.001 0.000 1.149 73 I CB 1.185 39.188 38.000 0.004 0.000 1.315 73 I HN 0.594 nan 8.210 nan 0.000 0.446 74 N N 4.098 122.790 118.700 -0.013 0.000 1.424 74 N HA -0.292 4.434 4.740 -0.024 0.000 0.147 74 N C 1.215 176.710 175.510 -0.024 0.000 0.709 74 N CA 1.887 54.926 53.050 -0.018 0.000 1.052 74 N CB -0.695 37.786 38.487 -0.009 0.000 1.281 74 N HN 0.827 nan 8.380 nan 0.000 0.478 75 E N 2.345 122.535 120.200 -0.016 0.000 2.478 75 E HA 0.014 4.350 4.350 -0.024 0.000 0.198 75 E C 0.260 176.853 176.600 -0.013 0.000 1.046 75 E CA 0.483 56.873 56.400 -0.016 0.000 0.870 75 E CB -0.200 29.495 29.700 -0.008 0.000 0.818 75 E HN 0.367 nan 8.360 nan 0.000 0.527 76 V N 2.361 122.269 119.914 -0.010 0.000 2.479 76 V HA -0.053 4.052 4.120 -0.024 0.000 0.281 76 V C 1.594 177.671 176.094 -0.028 0.000 1.031 76 V CA -0.109 62.186 62.300 -0.009 0.000 1.038 76 V CB 1.353 33.179 31.823 0.005 0.000 0.981 76 V HN 0.029 nan 8.190 nan 0.000 0.478 77 V N 4.161 124.051 119.914 -0.040 0.000 2.446 77 V HA -0.016 4.090 4.120 -0.024 0.000 0.244 77 V C 0.782 176.816 176.094 -0.101 0.000 1.039 77 V CA 1.548 63.815 62.300 -0.056 0.000 1.045 77 V CB 0.260 32.062 31.823 -0.034 0.000 0.681 77 V HN 1.097 nan 8.190 nan 0.000 0.459 78 C N -2.917 116.282 119.300 -0.168 0.000 3.275 78 C HA 0.542 4.988 4.460 -0.024 0.000 0.340 78 C C 0.226 175.095 174.990 -0.201 0.000 1.366 78 C CA -0.577 58.291 59.018 -0.251 0.000 1.227 78 C CB 0.704 28.149 27.740 -0.492 0.000 1.512 78 C HN 0.724 nan 8.230 nan 0.000 0.461 79 H N -0.922 118.096 119.070 -0.087 0.000 2.992 79 H HA -0.122 4.418 4.556 -0.025 0.000 0.266 79 H C 0.933 176.296 175.328 0.059 0.000 1.200 79 H CA 0.506 56.520 56.048 -0.058 0.000 1.135 79 H CB -1.415 28.331 29.762 -0.027 0.000 1.282 79 H HN 1.301 nan 8.280 nan 0.000 0.351 80 G N 1.031 109.916 108.800 0.141 0.000 2.340 80 G HA2 0.350 4.295 3.960 -0.024 0.000 0.245 80 G HA3 0.350 4.295 3.960 -0.024 0.000 0.245 80 G C 0.278 175.266 174.900 0.146 0.000 1.294 80 G CA -0.256 44.917 45.100 0.122 0.000 0.896 80 G HN 0.339 nan 8.290 nan 0.000 0.522 81 I N 4.164 124.809 120.570 0.124 0.000 2.312 81 I HA 0.174 4.330 4.170 -0.024 0.000 0.291 81 I C -1.885 174.240 176.117 0.014 0.000 1.031 81 I CA -1.891 59.446 61.300 0.062 0.000 1.293 81 I CB 1.690 39.683 38.000 -0.012 0.000 1.403 81 I HN 0.259 nan 8.210 nan 0.000 0.484 82 P HA -0.048 nan 4.420 nan 0.000 0.263 82 P C -0.941 176.337 177.300 -0.037 0.000 1.175 82 P CA 0.391 63.479 63.100 -0.020 0.000 0.761 82 P CB 0.386 32.069 31.700 -0.028 0.000 0.794 83 D N 1.799 122.183 120.400 -0.025 0.000 2.936 83 D HA 0.118 4.744 4.640 -0.024 0.000 0.238 83 D C 0.122 176.409 176.300 -0.022 0.000 1.248 83 D CA -0.422 53.565 54.000 -0.022 0.000 0.903 83 D CB 0.895 41.690 40.800 -0.008 0.000 1.544 83 D HN 0.042 nan 8.370 nan 0.000 0.543 84 D N 2.287 122.673 120.400 -0.023 0.000 2.263 84 D HA -0.048 4.578 4.640 -0.024 0.000 0.208 84 D C 1.527 177.818 176.300 -0.015 0.000 0.971 84 D CA 1.081 55.069 54.000 -0.021 0.000 0.867 84 D CB 0.170 40.958 40.800 -0.021 0.000 0.929 84 D HN 0.483 nan 8.370 nan 0.000 0.492 85 A N -0.230 122.584 122.820 -0.011 0.000 2.218 85 A HA 0.031 4.337 4.320 -0.024 0.000 0.209 85 A C 1.196 178.776 177.584 -0.005 0.000 1.168 85 A CA 0.025 52.058 52.037 -0.007 0.000 0.804 85 A CB 0.016 19.014 19.000 -0.003 0.000 0.834 85 A HN -0.035 nan 8.150 nan 0.000 0.482 86 K N 1.176 121.572 120.400 -0.007 0.000 2.263 86 K HA 0.528 4.833 4.320 -0.024 0.000 0.282 86 K C -0.999 175.596 176.600 -0.008 0.000 1.089 86 K CA -0.060 56.224 56.287 -0.004 0.000 0.907 86 K CB -0.088 32.411 32.500 -0.002 0.000 1.148 86 K HN 0.308 nan 8.250 nan 0.000 0.470 87 L N 5.514 126.733 121.223 -0.007 0.000 2.309 87 L HA 0.436 4.761 4.340 -0.024 0.000 0.282 87 L C 0.027 176.892 176.870 -0.008 0.000 1.036 87 L CA -1.105 53.730 54.840 -0.009 0.000 0.806 87 L CB 1.049 43.105 42.059 -0.006 0.000 1.220 87 L HN 0.415 nan 8.230 nan 0.000 0.429 88 L N 3.374 124.589 121.223 -0.012 0.000 2.452 88 L HA 0.361 4.686 4.340 -0.024 0.000 0.267 88 L C 0.131 176.997 176.870 -0.006 0.000 1.188 88 L CA -0.120 54.713 54.840 -0.011 0.000 0.821 88 L CB 0.688 42.735 42.059 -0.020 0.000 1.102 88 L HN 0.702 nan 8.230 nan 0.000 0.470 89 K N -0.297 120.102 120.400 -0.001 0.000 2.509 89 K HA 0.400 4.705 4.320 -0.024 0.000 0.266 89 K C -1.423 175.180 176.600 0.005 0.000 0.987 89 K CA -1.047 55.241 56.287 0.001 0.000 0.868 89 K CB 1.461 33.962 32.500 0.001 0.000 1.421 89 K HN 0.224 nan 8.250 nan 0.000 0.444 90 D N 0.289 120.692 120.400 0.005 0.000 2.533 90 D HA 0.193 4.819 4.640 -0.024 0.000 0.236 90 D C 1.154 177.461 176.300 0.010 0.000 1.137 90 D CA 2.762 56.767 54.000 0.009 0.000 0.867 90 D CB 0.465 41.269 40.800 0.008 0.000 1.170 90 D HN 0.834 nan 8.370 nan 0.000 0.474 91 G N 2.414 111.223 108.800 0.014 0.000 2.217 91 G HA2 -0.263 3.683 3.960 -0.024 0.000 0.246 91 G HA3 -0.263 3.683 3.960 -0.024 0.000 0.246 91 G C 0.087 174.995 174.900 0.014 0.000 0.990 91 G CA -0.112 44.997 45.100 0.014 0.000 0.627 91 G HN 0.566 nan 8.290 nan 0.000 0.522 92 D N 1.049 121.457 120.400 0.014 0.000 2.443 92 D HA 0.436 5.062 4.640 -0.024 0.000 0.239 92 D C 1.231 177.543 176.300 0.021 0.000 1.136 92 D CA 0.482 54.489 54.000 0.013 0.000 0.879 92 D CB 0.789 41.595 40.800 0.011 0.000 1.195 92 D HN 0.808 nan 8.370 nan 0.000 0.443 93 I N -1.307 119.270 120.570 0.011 0.000 2.377 93 I HA 0.572 4.728 4.170 -0.024 0.000 0.293 93 I C -0.916 175.210 176.117 0.014 0.000 0.987 93 I CA -0.813 60.495 61.300 0.012 0.000 1.185 93 I CB 1.623 39.615 38.000 -0.014 0.000 1.341 93 I HN -0.111 nan 8.210 nan 0.000 0.455 94 V N 5.749 125.690 119.914 0.046 0.000 2.569 94 V HA 0.357 4.463 4.120 -0.024 0.000 0.301 94 V C -0.336 175.812 176.094 0.091 0.000 1.044 94 V CA -0.594 61.745 62.300 0.063 0.000 0.874 94 V CB 1.464 33.333 31.823 0.077 0.000 1.002 94 V HN 0.879 nan 8.190 nan 0.000 0.424 95 N N 4.864 123.577 118.700 0.023 0.000 2.455 95 N HA 0.517 5.243 4.740 -0.024 0.000 0.280 95 N C -1.147 174.406 175.510 0.072 0.000 1.055 95 N CA -0.337 52.710 53.050 -0.004 0.000 0.961 95 N CB 1.402 39.845 38.487 -0.074 0.000 1.121 95 N HN 0.657 nan 8.380 nan 0.000 0.476 96 I N 2.104 122.761 120.570 0.144 0.000 2.362 96 I HA 0.170 4.325 4.170 -0.024 0.000 0.289 96 I C -0.478 175.691 176.117 0.087 0.000 0.994 96 I CA -0.798 60.579 61.300 0.128 0.000 1.158 96 I CB 1.611 39.717 38.000 0.178 0.000 1.315 96 I HN 0.366 nan 8.210 nan 0.000 0.451 97 D N 6.423 126.859 120.400 0.060 0.000 2.344 97 D HA 0.473 5.099 4.640 -0.024 0.000 0.239 97 D C -1.060 175.278 176.300 0.064 0.000 1.064 97 D CA -0.249 53.787 54.000 0.059 0.000 0.829 97 D CB 2.077 42.913 40.800 0.060 0.000 1.129 97 D HN 0.100 nan 8.370 nan 0.000 0.506 98 V N 3.184 123.141 119.914 0.073 0.000 2.555 98 V HA 0.605 4.711 4.120 -0.024 0.000 0.302 98 V C 0.023 176.150 176.094 0.055 0.000 1.038 98 V CA -0.537 61.799 62.300 0.060 0.000 0.887 98 V CB 2.098 33.962 31.823 0.067 0.000 0.991 98 V HN 0.647 nan 8.190 nan 0.000 0.434 99 T N 3.674 118.230 114.554 0.003 0.000 2.937 99 T HA 0.560 4.896 4.350 -0.024 0.000 0.297 99 T C -0.561 174.052 174.700 -0.144 0.000 0.991 99 T CA -0.480 61.568 62.100 -0.086 0.000 0.990 99 T CB 1.613 70.331 68.868 -0.250 0.000 0.991 99 T HN 0.744 nan 8.240 nan 0.000 0.440 100 V N 1.527 121.368 119.914 -0.121 0.000 2.769 100 V HA 0.803 4.909 4.120 -0.024 0.000 0.312 100 V C -0.676 175.279 176.094 -0.233 0.000 1.058 100 V CA -1.109 61.107 62.300 -0.139 0.000 0.952 100 V CB 1.421 33.206 31.823 -0.064 0.000 1.019 100 V HN 0.856 nan 8.190 nan 0.000 0.445 101 I N 2.774 123.178 120.570 -0.277 0.000 2.378 101 I HA 0.709 4.865 4.170 -0.024 0.000 0.291 101 I C -0.424 175.591 176.117 -0.169 0.000 0.992 101 I CA -0.619 60.466 61.300 -0.359 0.000 1.154 101 I CB 1.821 39.517 38.000 -0.507 0.000 1.315 101 I HN 0.678 nan 8.210 nan 0.000 0.448 102 K N 4.755 125.098 120.400 -0.095 0.000 2.565 102 K HA 0.291 4.596 4.320 -0.024 0.000 0.249 102 K C -0.435 176.187 176.600 0.038 0.000 0.958 102 K CA -0.274 55.998 56.287 -0.024 0.000 0.806 102 K CB 0.940 33.437 32.500 -0.006 0.000 1.194 102 K HN 0.521 nan 8.250 nan 0.000 0.434 103 D N 3.627 124.047 120.400 0.034 0.000 2.772 103 D HA -0.175 4.451 4.640 -0.024 0.000 0.233 103 D C 0.622 177.010 176.300 0.148 0.000 1.143 103 D CA 2.475 56.524 54.000 0.082 0.000 0.700 103 D CB -1.108 39.750 40.800 0.097 0.000 1.076 103 D HN 1.056 nan 8.370 nan 0.000 0.430 104 G N -1.928 106.883 108.800 0.018 0.000 2.176 104 G HA2 -0.290 3.656 3.960 -0.024 0.000 0.253 104 G HA3 -0.290 3.656 3.960 -0.024 0.000 0.253 104 G C 0.264 174.978 174.900 -0.311 0.000 0.979 104 G CA 0.249 45.273 45.100 -0.125 0.000 0.641 104 G HN 0.450 nan 8.290 nan 0.000 0.530 105 F N 0.333 120.249 119.950 -0.057 0.000 2.522 105 F HA 0.732 5.244 4.527 -0.025 0.000 0.324 105 F C 0.615 176.360 175.800 -0.091 0.000 1.077 105 F CA -0.981 57.020 58.000 0.001 0.000 0.944 105 F CB 1.515 40.528 39.000 0.021 0.000 1.175 105 F HN 0.039 nan 8.300 nan 0.000 0.468 106 H N 0.063 119.191 119.070 0.097 0.000 2.472 106 H HA 0.618 5.159 4.556 -0.025 0.000 0.335 106 H C 0.145 175.490 175.328 0.028 0.000 1.136 106 H CA -0.781 55.251 56.048 -0.026 0.000 1.264 106 H CB 1.409 31.094 29.762 -0.128 0.000 1.486 106 H HN 0.732 nan 8.280 nan 0.000 0.517 107 G N 1.182 110.034 108.800 0.087 0.000 2.609 107 G HA2 0.412 4.358 3.960 -0.024 0.000 0.308 107 G HA3 0.412 4.358 3.960 -0.024 0.000 0.308 107 G C -1.364 173.580 174.900 0.073 0.000 1.369 107 G CA -0.477 44.672 45.100 0.082 0.000 0.958 107 G HN 0.592 nan 8.290 nan 0.000 0.499 108 D N 0.399 120.868 120.400 0.115 0.000 2.788 108 D HA 0.663 5.288 4.640 -0.024 0.000 0.247 108 D C -0.732 175.655 176.300 0.145 0.000 1.236 108 D CA -0.239 53.851 54.000 0.150 0.000 0.898 108 D CB 2.242 43.202 40.800 0.267 0.000 1.401 108 D HN 0.380 nan 8.370 nan 0.000 0.549 109 T N 1.039 115.665 114.554 0.121 0.000 2.885 109 T HA 0.661 4.996 4.350 -0.024 0.000 0.322 109 T C -1.659 173.072 174.700 0.052 0.000 1.387 109 T CA -0.393 61.760 62.100 0.088 0.000 1.041 109 T CB 0.939 69.876 68.868 0.115 0.000 1.287 109 T HN 0.432 nan 8.240 nan 0.000 0.491 110 S N 2.475 118.170 115.700 -0.008 0.000 2.579 110 S HA 0.904 5.360 4.470 -0.024 0.000 0.272 110 S C -1.370 173.141 174.600 -0.148 0.000 1.141 110 S CA -0.878 57.298 58.200 -0.040 0.000 0.843 110 S CB 2.058 65.239 63.200 -0.031 0.000 1.122 110 S HN 1.106 nan 8.310 nan 0.000 0.468 111 K N 0.387 120.641 120.400 -0.244 0.000 2.522 111 K HA 0.635 4.940 4.320 -0.024 0.000 0.275 111 K C -1.155 175.026 176.600 -0.697 0.000 1.006 111 K CA -1.141 54.808 56.287 -0.563 0.000 0.890 111 K CB 1.185 33.440 32.500 -0.409 0.000 1.475 111 K HN 0.468 nan 8.250 nan 0.000 0.441 112 M N 1.664 120.637 119.600 -1.046 0.000 2.277 112 M HA 0.402 4.867 4.480 -0.024 0.000 0.350 112 M C -1.088 174.909 176.300 -0.505 0.000 1.180 112 M CA -0.330 54.620 55.300 -0.583 0.000 1.103 112 M CB -0.009 32.283 32.600 -0.512 0.000 1.577 112 M HN 0.572 nan 8.290 nan 0.000 0.459 113 F N 2.650 122.537 119.950 -0.104 0.000 2.495 113 F HA 0.579 5.154 4.527 0.080 0.000 0.327 113 F C 0.137 175.918 175.800 -0.031 0.000 1.103 113 F CA -0.612 57.363 58.000 -0.041 0.000 0.949 113 F CB 1.276 40.257 39.000 -0.032 0.000 1.142 113 F HN 0.365 nan 8.300 nan 0.000 0.457 114 I N 3.703 124.364 120.570 0.151 0.000 2.359 114 I HA 0.374 4.530 4.170 -0.024 0.000 0.294 114 I C -0.695 175.478 176.117 0.094 0.000 0.987 114 I CA -1.003 60.353 61.300 0.093 0.000 1.225 114 I CB 1.560 39.594 38.000 0.057 0.000 1.366 114 I HN 0.196 nan 8.210 nan 0.000 0.466 115 V N 6.048 126.000 119.914 0.064 0.000 2.407 115 V HA 0.579 4.685 4.120 -0.024 0.000 0.278 115 V C 0.944 177.056 176.094 0.030 0.000 1.037 115 V CA 0.274 62.600 62.300 0.043 0.000 0.900 115 V CB 0.524 32.361 31.823 0.023 0.000 0.983 115 V HN 1.131 nan 8.190 nan 0.000 0.459 116 G N 4.725 113.541 108.800 0.026 0.000 2.566 116 G HA2 -0.317 3.628 3.960 -0.024 0.000 0.280 116 G HA3 -0.317 3.628 3.960 -0.024 0.000 0.280 116 G C 0.163 175.076 174.900 0.021 0.000 1.225 116 G CA 0.538 45.649 45.100 0.018 0.000 0.966 116 G HN 0.918 nan 8.290 nan 0.000 0.560 117 K N 2.093 122.503 120.400 0.017 0.000 2.349 117 K HA 0.441 4.747 4.320 -0.024 0.000 0.289 117 K C -2.140 174.472 176.600 0.020 0.000 1.064 117 K CA -1.159 55.138 56.287 0.017 0.000 0.947 117 K CB 0.561 33.069 32.500 0.014 0.000 1.007 117 K HN 0.217 nan 8.250 nan 0.000 0.478 118 P HA -0.026 nan 4.420 nan 0.000 0.269 118 P C -0.755 176.557 177.300 0.021 0.000 1.209 118 P CA -0.260 62.855 63.100 0.024 0.000 0.776 118 P CB 0.727 32.443 31.700 0.027 0.000 0.876 119 T N -0.357 114.209 114.554 0.020 0.000 2.910 119 T HA 0.194 4.529 4.350 -0.024 0.000 0.293 119 T C 1.273 175.988 174.700 0.025 0.000 1.015 119 T CA -0.428 61.684 62.100 0.020 0.000 1.094 119 T CB 0.187 69.065 68.868 0.016 0.000 0.968 119 T HN 0.017 nan 8.240 nan 0.000 0.521 120 I N 1.966 122.553 120.570 0.027 0.000 2.208 120 I HA -0.069 4.087 4.170 -0.024 0.000 0.245 120 I C 2.421 178.566 176.117 0.048 0.000 1.097 120 I CA 1.353 62.674 61.300 0.035 0.000 1.363 120 I CB -0.926 37.093 38.000 0.031 0.000 1.051 120 I HN 0.743 nan 8.210 nan 0.000 0.413 121 M N 0.407 120.036 119.600 0.049 0.000 2.175 121 M HA -0.023 4.442 4.480 -0.024 0.000 0.264 121 M C 2.182 178.503 176.300 0.036 0.000 1.063 121 M CA 1.933 57.273 55.300 0.067 0.000 1.119 121 M CB -1.199 31.438 32.600 0.062 0.000 1.377 121 M HN 0.199 nan 8.290 nan 0.000 0.415 122 G N -0.814 107.994 108.800 0.014 0.000 2.418 122 G HA2 -0.256 3.689 3.960 -0.024 0.000 0.217 122 G HA3 -0.256 3.689 3.960 -0.024 0.000 0.217 122 G C 1.469 176.374 174.900 0.008 0.000 1.158 122 G CA 0.982 46.078 45.100 -0.007 0.000 0.771 122 G HN 0.613 nan 8.290 nan 0.000 0.545 123 E N 0.117 120.334 120.200 0.029 0.000 2.077 123 E HA -0.156 4.179 4.350 -0.024 0.000 0.193 123 E C 2.474 179.108 176.600 0.057 0.000 0.989 123 E CA 0.865 57.289 56.400 0.040 0.000 0.800 123 E CB -0.144 29.579 29.700 0.039 0.000 0.746 123 E HN 0.429 nan 8.360 nan 0.000 0.452 124 R N 0.191 120.739 120.500 0.080 0.000 2.075 124 R HA -0.158 4.168 4.340 -0.024 0.000 0.232 124 R C 2.560 178.964 176.300 0.174 0.000 1.126 124 R CA 1.243 57.426 56.100 0.139 0.000 0.963 124 R CB -0.307 30.105 30.300 0.186 0.000 0.858 124 R HN 0.251 nan 8.270 nan 0.000 0.435 125 L N 0.660 121.912 121.223 0.049 0.000 2.012 125 L HA -0.209 4.116 4.340 -0.024 0.000 0.210 125 L C 2.174 179.017 176.870 -0.044 0.000 1.073 125 L CA 1.773 56.492 54.840 -0.203 0.000 0.748 125 L CB -0.669 41.151 42.059 -0.398 0.000 0.891 125 L HN 0.296 nan 8.230 nan 0.000 0.431 126 C N -0.577 118.735 119.300 0.021 0.000 2.429 126 C HA -0.133 4.313 4.460 -0.024 0.000 0.277 126 C C 2.894 177.963 174.990 0.131 0.000 1.262 126 C CA 1.082 60.176 59.018 0.127 0.000 1.733 126 C CB -1.046 26.767 27.740 0.122 0.000 2.010 126 C HN 0.598 nan 8.230 nan 0.000 0.483 127 R N 0.828 121.368 120.500 0.068 0.000 2.073 127 R HA -0.112 4.213 4.340 -0.024 0.000 0.234 127 R C 2.010 178.332 176.300 0.037 0.000 1.134 127 R CA 1.677 57.782 56.100 0.008 0.000 0.952 127 R CB -0.254 30.070 30.300 0.039 0.000 0.850 127 R HN 0.334 nan 8.270 nan 0.000 0.433 128 I N 0.961 121.623 120.570 0.154 0.000 2.286 128 I HA -0.213 3.943 4.170 -0.024 0.000 0.248 128 I C 2.061 178.328 176.117 0.250 0.000 1.115 128 I CA 1.526 62.991 61.300 0.274 0.000 1.392 128 I CB -1.378 36.831 38.000 0.349 0.000 1.065 128 I HN 0.279 nan 8.210 nan 0.000 0.418 129 T N 0.169 114.807 114.554 0.139 0.000 2.737 129 T HA -0.238 4.098 4.350 -0.024 0.000 0.265 129 T C 1.871 176.536 174.700 -0.059 0.000 1.038 129 T CA 1.407 63.572 62.100 0.109 0.000 1.144 129 T CB -0.236 68.731 68.868 0.165 0.000 0.866 129 T HN 0.371 nan 8.240 nan 0.000 0.434 130 Q N 0.720 120.298 119.800 -0.370 0.000 2.084 130 Q HA -0.167 4.158 4.340 -0.024 0.000 0.202 130 Q C 2.151 177.776 176.000 -0.625 0.000 0.978 130 Q CA 1.464 56.735 55.803 -0.886 0.000 0.844 130 Q CB -0.057 27.829 28.738 -1.420 0.000 0.898 130 Q HN 0.609 nan 8.270 nan 0.000 0.426 131 E N -0.104 119.886 120.200 -0.350 0.000 2.153 131 E HA -0.170 4.165 4.350 -0.024 0.000 0.194 131 E C 2.105 178.519 176.600 -0.309 0.000 0.988 131 E CA 1.256 57.507 56.400 -0.248 0.000 0.811 131 E CB -0.017 29.684 29.700 0.001 0.000 0.746 131 E HN 0.430 nan 8.360 nan 0.000 0.466 132 S N 1.047 116.664 115.700 -0.138 0.000 2.383 132 S HA -0.147 4.308 4.470 -0.024 0.000 0.227 132 S C 2.086 176.654 174.600 -0.054 0.000 1.026 132 S CA 0.697 58.828 58.200 -0.115 0.000 0.981 132 S CB -0.266 63.044 63.200 0.183 0.000 0.818 132 S HN 0.197 nan 8.310 nan 0.000 0.472 133 L N 0.616 121.824 121.223 -0.025 0.000 2.017 133 L HA 0.014 4.340 4.340 -0.024 0.000 0.208 133 L C 2.303 179.283 176.870 0.183 0.000 1.073 133 L CA 1.821 56.706 54.840 0.076 0.000 0.745 133 L CB -1.239 40.862 42.059 0.070 0.000 0.894 133 L HN 0.253 nan 8.230 nan 0.000 0.432 134 Y N 0.106 120.354 120.300 -0.088 0.000 2.181 134 Y HA -0.178 4.366 4.550 -0.010 0.000 0.288 134 Y C 2.443 178.286 175.900 -0.095 0.000 1.146 134 Y CA 1.422 59.474 58.100 -0.080 0.000 1.164 134 Y CB -1.283 37.113 38.460 -0.107 0.000 0.982 134 Y HN 0.413 nan 8.280 nan 0.000 0.515 135 L N -0.690 120.526 121.223 -0.012 0.000 2.093 135 L HA 0.039 4.365 4.340 -0.024 0.000 0.208 135 L C 2.295 179.157 176.870 -0.014 0.000 1.085 135 L CA 2.019 56.808 54.840 -0.086 0.000 0.755 135 L CB -1.383 40.506 42.059 -0.284 0.000 0.904 135 L HN -0.034 nan 8.230 nan 0.000 0.435 136 A N 0.524 123.358 122.820 0.023 0.000 1.902 136 A HA -0.062 4.244 4.320 -0.024 0.000 0.217 136 A C 2.309 179.946 177.584 0.088 0.000 1.181 136 A CA 1.986 54.067 52.037 0.072 0.000 0.623 136 A CB -1.030 18.041 19.000 0.118 0.000 0.818 136 A HN 0.525 nan 8.150 nan 0.000 0.443 137 L N -0.826 120.449 121.223 0.086 0.000 2.079 137 L HA -0.198 4.127 4.340 -0.024 0.000 0.210 137 L C 2.641 179.540 176.870 0.048 0.000 1.081 137 L CA 1.395 56.269 54.840 0.056 0.000 0.752 137 L CB -0.455 41.610 42.059 0.010 0.000 0.896 137 L HN 0.355 nan 8.230 nan 0.000 0.433 138 R N -0.497 120.028 120.500 0.042 0.000 2.316 138 R HA -0.032 4.293 4.340 -0.024 0.000 0.202 138 R C 1.900 178.287 176.300 0.145 0.000 1.029 138 R CA 0.779 56.932 56.100 0.088 0.000 1.018 138 R CB -0.152 30.172 30.300 0.040 0.000 0.888 138 R HN 0.451 nan 8.270 nan 0.000 0.471 139 M N 0.098 119.741 119.600 0.071 0.000 2.510 139 M HA 0.057 4.523 4.480 -0.024 0.000 0.256 139 M C 0.275 176.564 176.300 -0.017 0.000 1.132 139 M CA 0.283 55.587 55.300 0.006 0.000 1.105 139 M CB 0.739 33.348 32.600 0.014 0.000 1.375 139 M HN -0.205 nan 8.290 nan 0.000 0.477 140 V N 4.142 124.091 119.914 0.059 0.000 2.446 140 V HA 0.068 4.174 4.120 -0.024 0.000 0.276 140 V C 0.088 176.204 176.094 0.036 0.000 1.030 140 V CA 0.381 62.729 62.300 0.080 0.000 1.033 140 V CB -0.728 31.163 31.823 0.114 0.000 0.993 140 V HN 0.385 nan 8.190 nan 0.000 0.477 141 K N 4.742 125.141 120.400 -0.001 0.000 2.607 141 K HA 0.586 4.892 4.320 -0.024 0.000 0.287 141 K C -3.386 173.217 176.600 0.004 0.000 0.996 141 K CA -2.121 54.161 56.287 -0.007 0.000 0.876 141 K CB 1.641 34.076 32.500 -0.108 0.000 1.496 141 K HN 0.161 nan 8.250 nan 0.000 0.415 142 P HA 0.037 nan 4.420 nan 0.000 0.266 142 P C 0.593 177.892 177.300 -0.003 0.000 1.195 142 P CA 1.615 64.725 63.100 0.017 0.000 0.768 142 P CB 0.570 32.280 31.700 0.017 0.000 0.838 143 G N 2.291 111.091 108.800 0.001 0.000 2.241 143 G HA2 -0.252 3.693 3.960 -0.024 0.000 0.244 143 G HA3 -0.252 3.693 3.960 -0.024 0.000 0.244 143 G C 0.254 175.143 174.900 -0.018 0.000 0.998 143 G CA -0.281 44.813 45.100 -0.010 0.000 0.621 143 G HN 0.587 nan 8.290 nan 0.000 0.519 144 I N 1.462 122.019 120.570 -0.021 0.000 2.638 144 I HA 0.265 4.421 4.170 -0.024 0.000 0.286 144 I C 0.043 176.147 176.117 -0.022 0.000 1.088 144 I CA -0.677 60.606 61.300 -0.027 0.000 1.397 144 I CB 0.723 38.702 38.000 -0.035 0.000 1.414 144 I HN 0.192 nan 8.210 nan 0.000 0.566 145 N N 6.114 124.796 118.700 -0.030 0.000 2.455 145 N HA 0.155 4.880 4.740 -0.024 0.000 0.280 145 N C 0.824 176.301 175.510 -0.055 0.000 1.055 145 N CA -0.242 52.782 53.050 -0.042 0.000 0.961 145 N CB 1.610 40.072 38.487 -0.041 0.000 1.121 145 N HN 0.654 nan 8.380 nan 0.000 0.476 146 L N 2.757 123.926 121.223 -0.089 0.000 2.263 146 L HA -0.160 4.165 4.340 -0.024 0.000 0.216 146 L C 2.495 179.303 176.870 -0.103 0.000 1.111 146 L CA 0.984 55.750 54.840 -0.122 0.000 0.773 146 L CB -0.179 41.756 42.059 -0.207 0.000 0.906 146 L HN 0.593 nan 8.230 nan 0.000 0.439 147 R N 0.468 120.913 120.500 -0.091 0.000 2.096 147 R HA -0.190 4.136 4.340 -0.024 0.000 0.235 147 R C 2.027 178.295 176.300 -0.054 0.000 1.127 147 R CA 1.537 57.585 56.100 -0.087 0.000 0.968 147 R CB -0.012 30.246 30.300 -0.071 0.000 0.861 147 R HN 0.435 nan 8.270 nan 0.000 0.440 148 E N 0.104 120.282 120.200 -0.037 0.000 2.110 148 E HA -0.177 4.159 4.350 -0.024 0.000 0.193 148 E C 1.978 178.577 176.600 -0.001 0.000 0.988 148 E CA 1.384 57.775 56.400 -0.015 0.000 0.804 148 E CB -0.034 29.657 29.700 -0.015 0.000 0.745 148 E HN 0.427 nan 8.360 nan 0.000 0.458 149 I N 0.562 121.130 120.570 -0.004 0.000 2.286 149 I HA -0.127 4.029 4.170 -0.024 0.000 0.245 149 I C 2.562 178.702 176.117 0.040 0.000 1.104 149 I CA 1.028 62.344 61.300 0.025 0.000 1.397 149 I CB -0.564 37.459 38.000 0.038 0.000 1.072 149 I HN 0.151 nan 8.210 nan 0.000 0.417 150 G N 0.778 109.578 108.800 -0.001 0.000 2.418 150 G HA2 -0.241 3.705 3.960 -0.024 0.000 0.217 150 G HA3 -0.241 3.705 3.960 -0.024 0.000 0.217 150 G C 1.886 176.816 174.900 0.051 0.000 1.158 150 G CA 0.853 45.956 45.100 0.005 0.000 0.771 150 G HN 0.475 nan 8.290 nan 0.000 0.545 151 A N 1.105 123.940 122.820 0.025 0.000 1.940 151 A HA 0.228 4.534 4.320 -0.024 0.000 0.219 151 A C 2.787 180.422 177.584 0.085 0.000 1.176 151 A CA 2.338 54.408 52.037 0.055 0.000 0.631 151 A CB -0.701 18.318 19.000 0.031 0.000 0.814 151 A HN 0.782 nan 8.150 nan 0.000 0.446 152 A N -0.254 122.612 122.820 0.077 0.000 1.929 152 A HA 0.012 4.317 4.320 -0.024 0.000 0.216 152 A C 2.100 179.766 177.584 0.138 0.000 1.176 152 A CA 1.300 53.393 52.037 0.093 0.000 0.628 152 A CB -0.539 18.497 19.000 0.059 0.000 0.816 152 A HN 0.480 nan 8.150 nan 0.000 0.444 153 I N -0.484 120.171 120.570 0.141 0.000 2.163 153 I HA -0.337 3.819 4.170 -0.024 0.000 0.243 153 I C 2.833 179.092 176.117 0.237 0.000 1.085 153 I CA 1.969 63.382 61.300 0.187 0.000 1.347 153 I CB -0.333 37.786 38.000 0.198 0.000 1.044 153 I HN 0.540 nan 8.210 nan 0.000 0.408 154 Q N 1.421 121.345 119.800 0.207 0.000 2.084 154 Q HA -0.286 4.040 4.340 -0.024 0.000 0.202 154 Q C 2.288 178.386 176.000 0.164 0.000 0.978 154 Q CA 1.861 57.781 55.803 0.194 0.000 0.844 154 Q CB -0.071 28.785 28.738 0.197 0.000 0.898 154 Q HN 0.358 nan 8.270 nan 0.000 0.426 155 K N -0.428 120.065 120.400 0.155 0.000 2.057 155 K HA -0.198 4.108 4.320 -0.024 0.000 0.207 155 K C 1.935 178.621 176.600 0.143 0.000 1.049 155 K CA 1.460 57.822 56.287 0.125 0.000 0.931 155 K CB -0.336 32.233 32.500 0.114 0.000 0.714 155 K HN 0.259 nan 8.250 nan 0.000 0.440 156 F N 1.099 121.079 119.950 0.049 0.000 2.113 156 F HA -0.178 4.329 4.527 -0.032 0.000 0.297 156 F C 1.837 177.663 175.800 0.043 0.000 1.103 156 F CA 1.234 59.259 58.000 0.041 0.000 1.248 156 F CB -0.272 38.758 39.000 0.050 0.000 0.999 156 F HN -0.199 nan 8.300 nan 0.000 0.475 157 V N 0.558 120.567 119.914 0.159 0.000 2.343 157 V HA -0.278 3.827 4.120 -0.024 0.000 0.247 157 V C 2.216 178.307 176.094 -0.006 0.000 1.051 157 V CA 2.323 64.678 62.300 0.092 0.000 1.036 157 V CB -0.680 31.276 31.823 0.222 0.000 0.654 157 V HN 0.351 nan 8.190 nan 0.000 0.451 158 E N 0.194 120.405 120.200 0.017 0.000 2.150 158 E HA -0.136 4.200 4.350 -0.024 0.000 0.193 158 E C 2.251 178.793 176.600 -0.096 0.000 0.985 158 E CA 1.091 57.484 56.400 -0.012 0.000 0.814 158 E CB -0.283 29.430 29.700 0.023 0.000 0.752 158 E HN 0.598 nan 8.360 nan 0.000 0.466 159 A N 1.449 124.189 122.820 -0.134 0.000 2.070 159 A HA -0.160 4.145 4.320 -0.024 0.000 0.220 159 A C 1.709 179.129 177.584 -0.274 0.000 1.159 159 A CA 0.991 52.923 52.037 -0.174 0.000 0.656 159 A CB -0.098 18.804 19.000 -0.163 0.000 0.800 159 A HN 0.058 nan 8.150 nan 0.000 0.453 160 E N -1.068 118.895 120.200 -0.396 0.000 2.502 160 E HA 0.149 4.485 4.350 -0.024 0.000 0.194 160 E C 1.206 177.363 176.600 -0.739 0.000 1.062 160 E CA 0.637 56.680 56.400 -0.596 0.000 0.867 160 E CB -0.214 29.029 29.700 -0.761 0.000 0.888 160 E HN 0.784 nan 8.360 nan 0.000 0.510 161 G N 1.114 109.659 108.800 -0.425 0.000 2.143 161 G HA2 -0.255 3.690 3.960 -0.024 0.000 0.249 161 G HA3 -0.255 3.690 3.960 -0.024 0.000 0.249 161 G C -0.013 174.827 174.900 -0.099 0.000 0.981 161 G CA 0.082 45.017 45.100 -0.274 0.000 0.665 161 G HN 0.124 nan 8.290 nan 0.000 0.528 162 F N 1.054 120.981 119.950 -0.039 0.000 2.518 162 F HA 0.851 5.365 4.527 -0.022 0.000 0.338 162 F C 0.885 176.680 175.800 -0.008 0.000 1.065 162 F CA -1.447 56.541 58.000 -0.020 0.000 1.012 162 F CB 1.599 40.588 39.000 -0.018 0.000 1.297 162 F HN 0.380 nan 8.300 nan 0.000 0.489 163 S N -0.534 115.293 115.700 0.212 0.000 2.599 163 S HA 0.831 5.286 4.470 -0.024 0.000 0.294 163 S C -1.429 173.227 174.600 0.093 0.000 1.094 163 S CA -0.793 57.473 58.200 0.110 0.000 0.931 163 S CB 1.676 64.913 63.200 0.062 0.000 1.093 163 S HN 0.309 nan 8.310 nan 0.000 0.488 164 V N 2.198 122.157 119.914 0.076 0.000 2.398 164 V HA 0.364 4.470 4.120 -0.024 0.000 0.286 164 V C -0.055 176.060 176.094 0.035 0.000 1.026 164 V CA -0.799 61.553 62.300 0.087 0.000 0.868 164 V CB 1.519 33.432 31.823 0.151 0.000 0.982 164 V HN 0.837 nan 8.190 nan 0.000 0.443 165 V N 7.077 127.023 119.914 0.053 0.000 2.599 165 V HA 0.105 4.211 4.120 -0.024 0.000 0.300 165 V C 1.514 177.621 176.094 0.022 0.000 1.034 165 V CA -0.039 62.280 62.300 0.032 0.000 1.115 165 V CB 0.666 32.536 31.823 0.078 0.000 0.934 165 V HN 0.817 nan 8.190 nan 0.000 0.485 166 R N 2.305 122.738 120.500 -0.113 0.000 2.127 166 R HA 0.096 4.422 4.340 -0.024 0.000 0.217 166 R C 0.661 176.932 176.300 -0.049 0.000 1.074 166 R CA 0.295 56.263 56.100 -0.220 0.000 0.991 166 R CB -0.037 30.000 30.300 -0.438 0.000 0.895 166 R HN 0.729 nan 8.270 nan 0.000 0.450 167 E N 0.174 120.282 120.200 -0.154 0.000 2.371 167 E HA 0.089 4.424 4.350 -0.024 0.000 0.257 167 E C -0.670 175.794 176.600 -0.226 0.000 1.134 167 E CA -0.272 55.888 56.400 -0.400 0.000 0.919 167 E CB 0.094 29.295 29.700 -0.832 0.000 1.025 167 E HN 0.046 nan 8.360 nan 0.000 0.438 168 Y N -2.340 117.998 120.300 0.063 0.000 3.178 168 Y HA -0.264 4.271 4.550 -0.024 0.000 0.200 168 Y C -0.196 175.800 175.900 0.160 0.000 1.427 168 Y CA -0.604 57.544 58.100 0.079 0.000 1.250 168 Y CB -2.710 35.776 38.460 0.044 0.000 1.421 168 Y HN 0.327 nan 8.280 nan 0.000 0.506 169 C N 0.287 119.709 119.300 0.204 0.000 2.633 169 C HA 0.610 5.056 4.460 -0.024 0.000 0.345 169 C C 1.878 177.017 174.990 0.249 0.000 1.384 169 C CA -0.058 59.035 59.018 0.125 0.000 2.418 169 C CB 0.189 27.894 27.740 -0.058 0.000 2.425 169 C HN 0.956 nan 8.230 nan 0.000 0.705 170 G N -0.401 108.481 108.800 0.137 0.000 2.684 170 G HA2 0.482 4.428 3.960 -0.024 0.000 0.255 170 G HA3 0.482 4.428 3.960 -0.024 0.000 0.255 170 G C -0.755 174.269 174.900 0.205 0.000 1.219 170 G CA -0.019 45.218 45.100 0.230 0.000 0.901 170 G HN 1.088 nan 8.290 nan 0.000 0.548 171 H N -3.510 115.673 119.070 0.187 0.000 3.094 171 H HA 0.547 5.088 4.556 -0.025 0.000 0.346 171 H C 0.206 175.664 175.328 0.217 0.000 1.238 171 H CA -0.670 55.480 56.048 0.169 0.000 1.209 171 H CB 0.373 30.280 29.762 0.241 0.000 1.911 171 H HN 0.826 nan 8.280 nan 0.000 0.540 172 G N 1.100 110.053 108.800 0.254 0.000 2.647 172 G HA2 0.348 4.293 3.960 -0.024 0.000 0.234 172 G HA3 0.348 4.293 3.960 -0.024 0.000 0.234 172 G C -0.497 174.586 174.900 0.304 0.000 1.252 172 G CA 0.094 45.350 45.100 0.261 0.000 0.846 172 G HN 0.901 nan 8.290 nan 0.000 0.589 173 I N 0.281 120.988 120.570 0.229 0.000 2.785 173 I HA 0.618 4.773 4.170 -0.024 0.000 0.293 173 I C 0.310 176.535 176.117 0.179 0.000 1.446 173 I CA 0.128 61.544 61.300 0.194 0.000 1.028 173 I CB 1.749 39.873 38.000 0.206 0.000 1.349 173 I HN 0.981 nan 8.210 nan 0.000 0.438 174 G N 5.226 114.122 108.800 0.160 0.000 2.649 174 G HA2 0.132 4.078 3.960 -0.024 0.000 0.078 174 G HA3 0.132 4.078 3.960 -0.024 0.000 0.078 174 G C 0.201 175.173 174.900 0.120 0.000 1.110 174 G CA -0.369 44.894 45.100 0.272 0.000 1.269 174 G HN 0.521 nan 8.290 nan 0.000 0.581 175 R N 0.531 120.923 120.500 -0.180 0.000 2.152 175 R HA 0.106 4.431 4.340 -0.024 0.000 0.232 175 R C 1.382 177.690 176.300 0.013 0.000 1.117 175 R CA 0.907 56.845 56.100 -0.271 0.000 0.981 175 R CB -0.253 29.843 30.300 -0.340 0.000 0.870 175 R HN 0.393 nan 8.270 nan 0.000 0.451 176 G N -0.691 108.089 108.800 -0.033 0.000 2.367 176 G HA2 0.170 4.116 3.960 -0.024 0.000 0.314 176 G HA3 0.170 4.116 3.960 -0.024 0.000 0.314 176 G C -0.099 174.571 174.900 -0.384 0.000 1.130 176 G CA -0.657 44.395 45.100 -0.080 0.000 0.864 176 G HN -0.036 nan 8.290 nan 0.000 0.486 177 F N 1.123 120.617 119.950 -0.760 0.000 2.102 177 F HA 0.042 4.553 4.527 -0.027 0.000 0.298 177 F C 0.840 176.143 175.800 -0.827 0.000 1.105 177 F CA 0.740 58.132 58.000 -1.014 0.000 1.239 177 F CB -0.332 38.276 39.000 -0.653 0.000 0.991 177 F HN 0.442 nan 8.300 nan 0.000 0.474 178 H N -0.100 118.971 119.070 0.002 0.000 2.646 178 H HA 0.488 5.029 4.556 -0.025 0.000 0.328 178 H C -0.689 174.674 175.328 0.059 0.000 0.998 178 H CA -0.705 55.314 56.048 -0.049 0.000 1.225 178 H CB 1.049 30.670 29.762 -0.235 0.000 1.457 178 H HN 0.119 nan 8.280 nan 0.000 0.505 179 E N 1.600 121.923 120.200 0.206 0.000 2.359 179 E HA 0.248 4.584 4.350 -0.024 0.000 0.266 179 E C -0.523 176.167 176.600 0.149 0.000 0.920 179 E CA -1.111 55.381 56.400 0.152 0.000 0.788 179 E CB 2.208 31.988 29.700 0.134 0.000 1.279 179 E HN 0.531 nan 8.360 nan 0.000 0.438 180 E N 2.123 122.383 120.200 0.100 0.000 2.415 180 E HA 0.051 4.387 4.350 -0.024 0.000 0.262 180 E C -2.035 174.607 176.600 0.070 0.000 1.038 180 E CA -1.126 55.314 56.400 0.067 0.000 0.921 180 E CB 0.229 29.955 29.700 0.043 0.000 0.950 180 E HN 0.187 nan 8.360 nan 0.000 0.438 181 P HA 0.056 nan 4.420 nan 0.000 0.280 181 P C -1.047 176.239 177.300 -0.023 0.000 1.272 181 P CA -0.473 62.604 63.100 -0.038 0.000 0.819 181 P CB 0.648 32.269 31.700 -0.133 0.000 1.122 182 Q N -0.268 119.506 119.800 -0.043 0.000 2.313 182 Q HA 0.282 4.608 4.340 -0.024 0.000 0.266 182 Q C -0.519 175.393 176.000 -0.148 0.000 0.989 182 Q CA -0.302 55.469 55.803 -0.054 0.000 0.890 182 Q CB 0.593 29.296 28.738 -0.059 0.000 1.200 182 Q HN 0.176 nan 8.270 nan 0.000 0.396 183 V N 5.273 125.091 119.914 -0.159 0.000 2.257 183 V HA 0.211 4.317 4.120 -0.024 0.000 0.269 183 V C 0.082 175.948 176.094 -0.379 0.000 1.040 183 V CA -0.389 61.757 62.300 -0.256 0.000 0.813 183 V CB 0.128 31.832 31.823 -0.198 0.000 1.065 183 V HN 0.643 nan 8.190 nan 0.000 0.457 184 L N 3.667 124.673 121.223 -0.363 0.000 2.439 184 L HA 0.316 4.642 4.340 -0.024 0.000 0.269 184 L C 0.860 177.493 176.870 -0.395 0.000 1.179 184 L CA -0.135 54.442 54.840 -0.439 0.000 0.828 184 L CB 0.405 42.107 42.059 -0.594 0.000 1.106 184 L HN 0.689 nan 8.230 nan 0.000 0.467 185 H N 1.350 120.467 119.070 0.078 0.000 2.507 185 H HA 0.194 4.739 4.556 -0.018 0.000 0.294 185 H C -0.954 174.507 175.328 0.221 0.000 1.064 185 H CA -0.262 55.873 56.048 0.145 0.000 1.138 185 H CB -0.040 29.834 29.762 0.187 0.000 1.515 185 H HN 0.509 nan 8.280 nan 0.000 0.547 186 Y N -2.975 117.379 120.300 0.090 0.000 2.655 186 Y HA 0.395 4.930 4.550 -0.026 0.000 0.336 186 Y C -1.282 174.638 175.900 0.032 0.000 1.154 186 Y CA -1.964 56.178 58.100 0.070 0.000 1.055 186 Y CB 0.989 39.486 38.460 0.063 0.000 1.295 186 Y HN -0.166 nan 8.280 nan 0.000 0.465 187 D N 1.259 121.720 120.400 0.103 0.000 2.351 187 D HA 0.415 5.040 4.640 -0.024 0.000 0.251 187 D C -0.909 175.365 176.300 -0.043 0.000 1.137 187 D CA 0.473 54.467 54.000 -0.011 0.000 0.879 187 D CB 1.114 41.945 40.800 0.051 0.000 1.181 187 D HN 0.752 nan 8.370 nan 0.000 0.448 188 S N 2.828 118.442 115.700 -0.143 0.000 2.619 188 S HA 0.302 4.757 4.470 -0.024 0.000 0.280 188 S C 0.671 175.229 174.600 -0.070 0.000 1.150 188 S CA -0.783 57.356 58.200 -0.102 0.000 0.978 188 S CB 1.010 64.083 63.200 -0.212 0.000 1.041 188 S HN 0.532 nan 8.310 nan 0.000 0.485 189 R N 2.301 122.783 120.500 -0.029 0.000 2.241 189 R HA -0.043 4.282 4.340 -0.024 0.000 0.224 189 R C 1.376 177.654 176.300 -0.037 0.000 1.101 189 R CA 1.469 57.553 56.100 -0.026 0.000 0.995 189 R CB -0.029 30.265 30.300 -0.010 0.000 0.870 189 R HN 0.707 nan 8.270 nan 0.000 0.463 190 E N -0.057 120.116 120.200 -0.045 0.000 2.347 190 E HA -0.042 4.293 4.350 -0.024 0.000 0.196 190 E C -0.056 176.504 176.600 -0.067 0.000 1.008 190 E CA 0.610 56.981 56.400 -0.049 0.000 0.852 190 E CB 0.226 29.898 29.700 -0.047 0.000 0.783 190 E HN 0.157 nan 8.360 nan 0.000 0.505 191 T N 1.830 116.330 114.554 -0.090 0.000 2.737 191 T HA 0.175 4.511 4.350 -0.024 0.000 0.296 191 T C -0.043 174.609 174.700 -0.079 0.000 0.922 191 T CA -0.244 61.793 62.100 -0.105 0.000 1.079 191 T CB 0.397 69.179 68.868 -0.144 0.000 0.892 191 T HN -0.042 nan 8.240 nan 0.000 0.514 192 N N 3.440 122.097 118.700 -0.071 0.000 2.722 192 N HA 0.230 4.956 4.740 -0.024 0.000 0.242 192 N C -1.652 173.824 175.510 -0.057 0.000 1.398 192 N CA -0.308 52.709 53.050 -0.056 0.000 0.755 192 N CB 0.682 39.145 38.487 -0.040 0.000 1.268 192 N HN 0.291 nan 8.380 nan 0.000 0.522 193 V N 1.925 121.796 119.914 -0.072 0.000 2.376 193 V HA 0.420 4.526 4.120 -0.024 0.000 0.287 193 V C 0.057 176.115 176.094 -0.059 0.000 1.015 193 V CA -0.845 61.412 62.300 -0.072 0.000 0.834 193 V CB 1.646 33.402 31.823 -0.112 0.000 1.001 193 V HN 0.151 nan 8.190 nan 0.000 0.428 194 V N 6.472 126.365 119.914 -0.035 0.000 2.432 194 V HA 0.310 4.415 4.120 -0.024 0.000 0.271 194 V C 0.422 176.514 176.094 -0.005 0.000 1.046 194 V CA -0.349 61.938 62.300 -0.020 0.000 0.945 194 V CB 1.213 33.029 31.823 -0.013 0.000 0.992 194 V HN 0.629 nan 8.190 nan 0.000 0.471 195 L N 5.695 126.923 121.223 0.009 0.000 2.461 195 L HA 0.352 4.678 4.340 -0.024 0.000 0.272 195 L C 0.279 177.178 176.870 0.049 0.000 1.197 195 L CA 0.046 54.918 54.840 0.052 0.000 0.836 195 L CB 0.255 42.374 42.059 0.100 0.000 1.105 195 L HN 0.500 nan 8.230 nan 0.000 0.477 196 K N 2.205 122.645 120.400 0.067 0.000 2.426 196 K HA 0.486 4.791 4.320 -0.024 0.000 0.251 196 K C -2.530 174.105 176.600 0.058 0.000 0.941 196 K CA -2.413 53.905 56.287 0.051 0.000 0.808 196 K CB 1.738 34.265 32.500 0.044 0.000 1.265 196 K HN 0.102 nan 8.250 nan 0.000 0.432 197 P HA 0.046 nan 4.420 nan 0.000 0.264 197 P C 0.668 177.989 177.300 0.035 0.000 1.183 197 P CA 0.891 64.010 63.100 0.031 0.000 0.763 197 P CB 0.400 32.112 31.700 0.019 0.000 0.807 198 G N 1.698 110.515 108.800 0.028 0.000 2.194 198 G HA2 -0.262 3.684 3.960 -0.024 0.000 0.236 198 G HA3 -0.262 3.684 3.960 -0.024 0.000 0.236 198 G C 0.209 175.143 174.900 0.056 0.000 0.987 198 G CA -0.313 44.804 45.100 0.029 0.000 0.635 198 G HN 0.458 nan 8.290 nan 0.000 0.520 199 M N 2.307 121.960 119.600 0.088 0.000 2.239 199 M HA 0.395 4.860 4.480 -0.024 0.000 0.348 199 M C 0.813 177.177 176.300 0.107 0.000 1.239 199 M CA 1.174 56.566 55.300 0.153 0.000 1.114 199 M CB 0.605 33.356 32.600 0.252 0.000 1.641 199 M HN 0.433 nan 8.290 nan 0.000 0.453 200 T N 1.527 116.159 114.554 0.130 0.000 2.824 200 T HA 0.824 5.160 4.350 -0.024 0.000 0.282 200 T C -0.758 174.037 174.700 0.157 0.000 0.993 200 T CA -0.785 61.331 62.100 0.026 0.000 0.967 200 T CB 1.052 69.945 68.868 0.041 0.000 0.960 200 T HN 0.614 nan 8.240 nan 0.000 0.441 201 F N -1.173 118.788 119.950 0.018 0.000 2.773 201 F HA 0.780 5.292 4.527 -0.025 0.000 0.314 201 F C -0.477 175.288 175.800 -0.057 0.000 1.160 201 F CA -1.194 56.792 58.000 -0.023 0.000 0.920 201 F CB 0.967 39.961 39.000 -0.011 0.000 1.323 201 F HN 0.741 nan 8.300 nan 0.000 0.457 202 T N -0.183 114.436 114.554 0.108 0.000 2.943 202 T HA 0.824 5.159 4.350 -0.024 0.000 0.284 202 T C -0.743 174.116 174.700 0.264 0.000 1.015 202 T CA -0.652 61.475 62.100 0.045 0.000 1.042 202 T CB 1.594 70.343 68.868 -0.198 0.000 1.055 202 T HN 0.714 nan 8.240 nan 0.000 0.500 203 I N 1.951 122.677 120.570 0.259 0.000 2.498 203 I HA 0.416 4.572 4.170 -0.024 0.000 0.290 203 I C -0.112 176.168 176.117 0.272 0.000 1.032 203 I CA -0.757 60.752 61.300 0.349 0.000 1.073 203 I CB 2.044 40.237 38.000 0.322 0.000 1.251 203 I HN 0.977 nan 8.210 nan 0.000 0.426 204 E N 5.829 126.218 120.200 0.316 0.000 3.990 204 E HA 0.275 4.611 4.350 -0.024 0.000 0.246 204 E C -2.911 173.510 176.600 -0.297 0.000 1.179 204 E CA -1.500 54.951 56.400 0.085 0.000 1.287 204 E CB 0.734 30.561 29.700 0.210 0.000 1.241 204 E HN 0.207 nan 8.360 nan 0.000 0.406 205 P HA 0.033 nan 4.420 nan 0.000 0.268 205 P C -0.425 176.753 177.300 -0.203 0.000 1.204 205 P CA 0.137 62.806 63.100 -0.719 0.000 0.768 205 P CB 0.804 32.299 31.700 -0.342 0.000 0.842 206 M N 2.785 122.332 119.600 -0.089 0.000 2.180 206 M HA 0.365 4.830 4.480 -0.024 0.000 0.350 206 M C -0.467 175.839 176.300 0.011 0.000 1.125 206 M CA -0.674 54.621 55.300 -0.008 0.000 1.031 206 M CB 1.771 34.392 32.600 0.036 0.000 1.623 206 M HN 0.031 nan 8.290 nan 0.000 0.451 207 V N 3.584 123.492 119.914 -0.010 0.000 2.531 207 V HA 0.457 4.562 4.120 -0.024 0.000 0.301 207 V C -0.667 175.373 176.094 -0.090 0.000 1.034 207 V CA -1.007 61.284 62.300 -0.014 0.000 0.865 207 V CB 1.882 33.709 31.823 0.008 0.000 0.995 207 V HN 0.769 nan 8.190 nan 0.000 0.424 208 N N 2.655 121.315 118.700 -0.066 0.000 2.443 208 N HA 0.550 5.276 4.740 -0.024 0.000 0.295 208 N C 0.901 176.319 175.510 -0.154 0.000 1.076 208 N CA -0.108 52.883 53.050 -0.097 0.000 0.919 208 N CB 2.110 40.580 38.487 -0.029 0.000 1.176 208 N HN 0.712 nan 8.380 nan 0.000 0.487 209 A N 1.288 123.971 122.820 -0.227 0.000 1.969 209 A HA 0.121 4.426 4.320 -0.024 0.000 0.218 209 A C 1.289 178.936 177.584 0.107 0.000 1.169 209 A CA 1.649 53.581 52.037 -0.174 0.000 0.635 209 A CB -0.557 18.348 19.000 -0.158 0.000 0.810 209 A HN 0.644 nan 8.150 nan 0.000 0.445 210 G N -0.566 108.259 108.800 0.042 0.000 3.227 210 G HA2 0.429 4.375 3.960 -0.024 0.000 0.171 210 G HA3 0.429 4.375 3.960 -0.024 0.000 0.171 210 G C -0.073 174.856 174.900 0.050 0.000 1.463 210 G CA -0.542 44.591 45.100 0.055 0.000 1.016 210 G HN 0.354 nan 8.290 nan 0.000 0.594 211 K N 0.259 120.675 120.400 0.027 0.000 2.090 211 K HA 0.229 4.534 4.320 -0.024 0.000 0.250 211 K C 1.292 177.897 176.600 0.009 0.000 1.004 211 K CA -0.276 56.022 56.287 0.018 0.000 0.919 211 K CB 1.609 34.115 32.500 0.009 0.000 1.045 211 K HN 0.527 nan 8.250 nan 0.000 0.471 212 K N 0.222 120.622 120.400 -0.001 0.000 2.296 212 K HA -0.022 4.284 4.320 -0.024 0.000 0.200 212 K C -0.253 176.335 176.600 -0.020 0.000 1.048 212 K CA 0.868 57.148 56.287 -0.013 0.000 0.966 212 K CB 0.133 32.611 32.500 -0.037 0.000 0.754 212 K HN 0.346 nan 8.250 nan 0.000 0.466 213 E N 1.764 121.953 120.200 -0.018 0.000 2.398 213 E HA 0.197 4.532 4.350 -0.024 0.000 0.263 213 E C 0.102 176.701 176.600 -0.003 0.000 1.046 213 E CA -0.093 56.296 56.400 -0.018 0.000 0.908 213 E CB 0.745 30.435 29.700 -0.016 0.000 0.963 213 E HN 0.432 nan 8.360 nan 0.000 0.431 214 I N -1.470 119.102 120.570 0.004 0.000 3.206 214 I HA 0.713 4.869 4.170 -0.024 0.000 0.313 214 I C -0.636 175.499 176.117 0.030 0.000 1.103 214 I CA -1.343 59.973 61.300 0.027 0.000 0.985 214 I CB 2.259 40.297 38.000 0.063 0.000 1.240 214 I HN 0.286 nan 8.210 nan 0.000 0.464 215 R N 0.963 121.488 120.500 0.041 0.000 2.584 215 R HA 0.497 4.822 4.340 -0.024 0.000 0.276 215 R C -1.545 174.786 176.300 0.052 0.000 1.046 215 R CA -0.365 55.757 56.100 0.037 0.000 0.906 215 R CB 2.416 32.730 30.300 0.024 0.000 1.215 215 R HN 0.878 nan 8.270 nan 0.000 0.449 216 T N 5.144 119.731 114.554 0.055 0.000 2.806 216 T HA 0.321 4.657 4.350 -0.024 0.000 0.290 216 T C 0.485 175.209 174.700 0.040 0.000 0.966 216 T CA -0.592 61.544 62.100 0.059 0.000 1.060 216 T CB 0.803 69.709 68.868 0.065 0.000 0.927 216 T HN 0.316 nan 8.240 nan 0.000 0.485 217 M N 2.522 122.153 119.600 0.050 0.000 2.157 217 M HA 0.248 4.713 4.480 -0.024 0.000 0.304 217 M C 1.568 177.885 176.300 0.028 0.000 1.171 217 M CA -0.364 54.961 55.300 0.043 0.000 1.157 217 M CB 0.248 32.883 32.600 0.060 0.000 1.403 217 M HN 0.449 nan 8.290 nan 0.000 0.473 218 K N 1.157 121.570 120.400 0.022 0.000 2.362 218 K HA -0.133 4.172 4.320 -0.024 0.000 0.200 218 K C 1.006 177.610 176.600 0.006 0.000 1.046 218 K CA 1.077 57.368 56.287 0.007 0.000 0.952 218 K CB -0.494 32.011 32.500 0.008 0.000 0.753 218 K HN 0.661 nan 8.250 nan 0.000 0.466 219 D N -0.542 119.880 120.400 0.037 0.000 2.371 219 D HA -0.058 4.567 4.640 -0.024 0.000 0.221 219 D C 1.149 177.451 176.300 0.004 0.000 0.986 219 D CA 1.000 55.039 54.000 0.064 0.000 0.899 219 D CB -0.151 40.729 40.800 0.133 0.000 0.902 219 D HN 0.212 nan 8.370 nan 0.000 0.530 220 G N -1.153 107.602 108.800 -0.075 0.000 2.179 220 G HA2 -0.313 3.633 3.960 -0.024 0.000 0.260 220 G HA3 -0.313 3.633 3.960 -0.024 0.000 0.260 220 G C 0.547 175.185 174.900 -0.438 0.000 0.977 220 G CA 0.364 45.287 45.100 -0.296 0.000 0.641 220 G HN 0.439 nan 8.290 nan 0.000 0.533 221 W N -0.663 120.694 121.300 0.096 0.000 4.545 221 W HA 0.309 4.956 4.660 -0.023 0.000 0.198 221 W C 1.084 177.684 176.519 0.136 0.000 1.012 221 W CA 0.436 57.867 57.345 0.142 0.000 1.903 221 W CB 0.131 29.709 29.460 0.197 0.000 0.746 221 W HN 0.144 nan 8.180 nan 0.000 0.948 222 T N 2.907 117.668 114.554 0.346 0.000 2.834 222 T HA 0.306 4.642 4.350 -0.024 0.000 0.298 222 T C -0.151 174.618 174.700 0.114 0.000 0.966 222 T CA 0.255 62.481 62.100 0.210 0.000 1.141 222 T CB 0.987 69.948 68.868 0.154 0.000 0.905 222 T HN -0.344 nan 8.240 nan 0.000 0.535 223 V N 5.163 125.101 119.914 0.040 0.000 2.459 223 V HA 0.460 4.566 4.120 -0.024 0.000 0.295 223 V C 0.169 176.263 176.094 -0.000 0.000 1.029 223 V CA -0.756 61.544 62.300 -0.001 0.000 0.874 223 V CB 1.602 33.357 31.823 -0.114 0.000 0.985 223 V HN 0.754 nan 8.190 nan 0.000 0.438 224 K N 1.625 122.036 120.400 0.020 0.000 2.340 224 K HA 0.591 4.896 4.320 -0.024 0.000 0.244 224 K C -0.099 176.509 176.600 0.014 0.000 0.973 224 K CA -0.768 55.526 56.287 0.013 0.000 0.828 224 K CB 2.162 34.672 32.500 0.017 0.000 1.226 224 K HN 0.795 nan 8.250 nan 0.000 0.437 225 T N -1.181 113.376 114.554 0.004 0.000 2.928 225 T HA 0.028 4.364 4.350 -0.024 0.000 0.305 225 T C 1.083 175.787 174.700 0.007 0.000 1.035 225 T CA -0.211 61.891 62.100 0.004 0.000 1.145 225 T CB 1.014 69.879 68.868 -0.005 0.000 0.963 225 T HN 0.673 nan 8.240 nan 0.000 0.545 226 K N 1.311 121.716 120.400 0.007 0.000 2.147 226 K HA -0.162 4.143 4.320 -0.024 0.000 0.205 226 K C 1.372 177.975 176.600 0.005 0.000 1.049 226 K CA 1.784 58.074 56.287 0.006 0.000 0.936 226 K CB -0.146 32.356 32.500 0.003 0.000 0.722 226 K HN 0.864 nan 8.250 nan 0.000 0.446 227 D N -0.555 119.847 120.400 0.004 0.000 2.339 227 D HA -0.041 4.585 4.640 -0.024 0.000 0.217 227 D C -0.092 176.210 176.300 0.004 0.000 1.050 227 D CA -0.022 53.981 54.000 0.004 0.000 0.856 227 D CB -0.019 40.784 40.800 0.006 0.000 0.922 227 D HN 0.158 nan 8.370 nan 0.000 0.518 228 R N -0.369 120.133 120.500 0.002 0.000 3.953 228 R HA -0.166 4.160 4.340 -0.024 0.000 0.340 228 R C 0.022 176.320 176.300 -0.004 0.000 1.195 228 R CA 0.877 56.978 56.100 0.000 0.000 0.929 228 R CB -2.710 27.591 30.300 0.003 0.000 1.402 228 R HN 0.508 nan 8.270 nan 0.000 0.540 229 S N 0.256 115.953 115.700 -0.006 0.000 2.589 229 S HA 0.378 4.833 4.470 -0.024 0.000 0.265 229 S C 0.834 175.415 174.600 -0.032 0.000 1.342 229 S CA -0.813 57.379 58.200 -0.014 0.000 1.005 229 S CB 1.040 64.234 63.200 -0.009 0.000 0.909 229 S HN 0.269 nan 8.310 nan 0.000 0.555 230 L N 1.763 122.956 121.223 -0.050 0.000 2.483 230 L HA 0.348 4.673 4.340 -0.024 0.000 0.276 230 L C 0.741 177.551 176.870 -0.101 0.000 1.213 230 L CA -0.074 54.723 54.840 -0.071 0.000 0.843 230 L CB 0.773 42.780 42.059 -0.086 0.000 1.107 230 L HN 0.805 nan 8.230 nan 0.000 0.487 231 S N 1.066 116.712 115.700 -0.089 0.000 2.541 231 S HA 0.850 5.305 4.470 -0.024 0.000 0.280 231 S C -0.992 173.552 174.600 -0.092 0.000 1.112 231 S CA -0.388 57.756 58.200 -0.093 0.000 0.925 231 S CB 1.747 64.912 63.200 -0.058 0.000 1.067 231 S HN 0.731 nan 8.310 nan 0.000 0.479 232 A N 2.921 125.683 122.820 -0.097 0.000 2.498 232 A HA 0.866 5.172 4.320 -0.024 0.000 0.298 232 A C -1.027 176.522 177.584 -0.059 0.000 1.075 232 A CA -0.624 51.361 52.037 -0.087 0.000 0.714 232 A CB 1.925 20.884 19.000 -0.070 0.000 1.299 232 A HN 0.779 nan 8.150 nan 0.000 0.407 233 Q N 0.225 119.964 119.800 -0.102 0.000 2.377 233 Q HA 0.684 5.009 4.340 -0.024 0.000 0.279 233 Q C -2.279 173.623 176.000 -0.163 0.000 1.049 233 Q CA -0.475 55.289 55.803 -0.065 0.000 0.825 233 Q CB 2.012 30.713 28.738 -0.062 0.000 1.401 233 Q HN 0.747 nan 8.270 nan 0.000 0.404 234 Y N 0.206 120.449 120.300 -0.095 0.000 2.553 234 Y HA 0.489 4.970 4.550 -0.115 0.000 0.347 234 Y C -0.817 175.021 175.900 -0.104 0.000 1.019 234 Y CA -0.741 57.285 58.100 -0.124 0.000 1.032 234 Y CB 2.622 40.986 38.460 -0.161 0.000 1.284 234 Y HN 0.652 nan 8.280 nan 0.000 0.466 235 E N 1.470 121.683 120.200 0.020 0.000 2.308 235 E HA 0.404 4.740 4.350 -0.024 0.000 0.275 235 E C -1.981 174.563 176.600 -0.094 0.000 0.890 235 E CA -0.686 55.727 56.400 0.021 0.000 0.754 235 E CB 1.383 31.128 29.700 0.075 0.000 1.207 235 E HN 0.662 nan 8.360 nan 0.000 0.426 236 H N 1.310 120.450 119.070 0.118 0.000 2.821 236 H HA 0.380 4.923 4.556 -0.021 0.000 0.373 236 H C -0.892 174.456 175.328 0.033 0.000 1.165 236 H CA -0.539 55.555 56.048 0.076 0.000 1.154 236 H CB 2.345 32.145 29.762 0.063 0.000 1.765 236 H HN 0.411 nan 8.280 nan 0.000 0.549 237 T N 3.671 118.325 114.554 0.166 0.000 2.799 237 T HA 0.467 4.802 4.350 -0.024 0.000 0.286 237 T C 0.461 175.128 174.700 -0.054 0.000 0.973 237 T CA -0.489 61.632 62.100 0.036 0.000 1.035 237 T CB 0.112 69.012 68.868 0.054 0.000 0.932 237 T HN 0.450 nan 8.240 nan 0.000 0.469 238 I N 0.840 121.297 120.570 -0.188 0.000 3.042 238 I HA 0.890 5.045 4.170 -0.024 0.000 0.310 238 I C -0.911 175.025 176.117 -0.303 0.000 1.117 238 I CA -1.327 59.816 61.300 -0.261 0.000 1.003 238 I CB 1.825 39.624 38.000 -0.335 0.000 1.228 238 I HN 0.382 nan 8.210 nan 0.000 0.443 239 V N 4.452 124.231 119.914 -0.225 0.000 2.555 239 V HA 0.618 4.723 4.120 -0.024 0.000 0.302 239 V C -0.530 175.470 176.094 -0.156 0.000 1.038 239 V CA -0.715 61.477 62.300 -0.180 0.000 0.887 239 V CB 2.014 33.776 31.823 -0.101 0.000 0.991 239 V HN 0.709 nan 8.190 nan 0.000 0.434 240 V N 6.602 126.451 119.914 -0.108 0.000 2.555 240 V HA 0.389 4.495 4.120 -0.024 0.000 0.286 240 V C 0.839 176.924 176.094 -0.015 0.000 1.044 240 V CA 0.488 62.768 62.300 -0.032 0.000 1.026 240 V CB 1.159 33.014 31.823 0.053 0.000 0.981 240 V HN 1.105 nan 8.190 nan 0.000 0.480 241 T N 0.208 114.757 114.554 -0.008 0.000 2.889 241 T HA 0.315 4.651 4.350 -0.024 0.000 0.278 241 T C 0.667 175.374 174.700 0.011 0.000 0.995 241 T CA -0.664 61.432 62.100 -0.005 0.000 0.966 241 T CB 1.153 70.012 68.868 -0.015 0.000 1.237 241 T HN 0.470 nan 8.240 nan 0.000 0.591 242 D N 1.050 121.455 120.400 0.008 0.000 2.263 242 D HA -0.056 4.569 4.640 -0.024 0.000 0.208 242 D C 1.292 177.606 176.300 0.024 0.000 0.971 242 D CA 1.191 55.199 54.000 0.013 0.000 0.867 242 D CB -0.103 40.702 40.800 0.007 0.000 0.929 242 D HN 0.745 nan 8.370 nan 0.000 0.492 243 N N -1.006 117.715 118.700 0.034 0.000 2.184 243 N HA 0.191 4.916 4.740 -0.024 0.000 0.234 243 N C 0.658 176.251 175.510 0.138 0.000 1.282 243 N CA 0.253 53.342 53.050 0.065 0.000 0.877 243 N CB 1.023 39.539 38.487 0.048 0.000 1.184 243 N HN 0.139 nan 8.380 nan 0.000 0.510 244 G N -0.123 108.747 108.800 0.117 0.000 2.600 244 G HA2 0.309 4.255 3.960 -0.024 0.000 0.103 244 G HA3 0.309 4.255 3.960 -0.024 0.000 0.103 244 G C -1.572 173.371 174.900 0.071 0.000 1.090 244 G CA -0.029 45.188 45.100 0.196 0.000 1.090 244 G HN 0.819 nan 8.290 nan 0.000 0.500 245 C N -1.129 118.186 119.300 0.025 0.000 3.291 245 C HA 0.916 5.361 4.460 -0.024 0.000 0.316 245 C C -0.905 174.040 174.990 -0.076 0.000 1.391 245 C CA -0.589 58.404 59.018 -0.041 0.000 1.394 245 C CB 1.357 29.058 27.740 -0.066 0.000 1.744 245 C HN 1.125 nan 8.230 nan 0.000 0.461 246 E N 0.718 120.856 120.200 -0.104 0.000 2.246 246 E HA 0.627 4.963 4.350 -0.024 0.000 0.266 246 E C -1.320 175.193 176.600 -0.144 0.000 0.880 246 E CA -0.586 55.745 56.400 -0.115 0.000 0.762 246 E CB 1.371 31.014 29.700 -0.095 0.000 1.180 246 E HN 0.696 nan 8.360 nan 0.000 0.416 247 I N 6.121 126.588 120.570 -0.172 0.000 2.396 247 I HA 0.049 4.204 4.170 -0.024 0.000 0.289 247 I C 1.035 177.048 176.117 -0.172 0.000 1.056 247 I CA -0.036 61.132 61.300 -0.220 0.000 1.365 247 I CB 0.795 38.584 38.000 -0.352 0.000 1.407 247 I HN 0.653 nan 8.210 nan 0.000 0.509 248 L N 4.534 125.683 121.223 -0.123 0.000 2.477 248 L HA 0.015 4.341 4.340 -0.024 0.000 0.220 248 L C 1.554 178.407 176.870 -0.027 0.000 1.106 248 L CA 0.569 55.367 54.840 -0.068 0.000 0.851 248 L CB -0.352 41.679 42.059 -0.046 0.000 0.994 248 L HN 0.741 nan 8.230 nan 0.000 0.462 249 T N -2.504 112.046 114.554 -0.006 0.000 3.248 249 T HA 0.277 4.612 4.350 -0.024 0.000 0.271 249 T C 0.084 174.852 174.700 0.112 0.000 1.005 249 T CA -0.351 61.817 62.100 0.113 0.000 0.902 249 T CB -0.117 68.909 68.868 0.264 0.000 1.102 249 T HN -0.083 nan 8.240 nan 0.000 0.548 250 L N 2.515 123.696 121.223 -0.071 0.000 2.456 250 L HA 0.402 4.728 4.340 -0.024 0.000 0.272 250 L C 0.325 177.234 176.870 0.065 0.000 1.189 250 L CA 0.207 55.007 54.840 -0.068 0.000 0.846 250 L CB 0.441 42.413 42.059 -0.145 0.000 1.111 250 L HN 0.246 nan 8.230 nan 0.000 0.475 251 R N 2.924 123.496 120.500 0.120 0.000 2.828 251 R HA 0.298 4.623 4.340 -0.024 0.000 0.264 251 R C 0.674 177.014 176.300 0.067 0.000 1.022 251 R CA -0.916 55.243 56.100 0.099 0.000 1.021 251 R CB 1.002 31.374 30.300 0.120 0.000 1.163 251 R HN 0.541 nan 8.270 nan 0.000 0.494 252 K N 1.006 121.438 120.400 0.055 0.000 2.152 252 K HA -0.186 4.120 4.320 -0.024 0.000 0.206 252 K C 0.807 177.435 176.600 0.047 0.000 1.048 252 K CA 2.170 58.481 56.287 0.041 0.000 0.933 252 K CB 0.044 32.565 32.500 0.036 0.000 0.721 252 K HN 0.600 nan 8.250 nan 0.000 0.447 253 D N -0.160 120.277 120.400 0.061 0.000 2.349 253 D HA -0.058 4.568 4.640 -0.024 0.000 0.215 253 D C 0.008 176.363 176.300 0.091 0.000 1.016 253 D CA 0.088 54.125 54.000 0.062 0.000 0.870 253 D CB -0.249 40.580 40.800 0.048 0.000 0.917 253 D HN 0.017 nan 8.370 nan 0.000 0.524 254 D N 0.494 120.967 120.400 0.122 0.000 2.400 254 D HA 0.040 4.666 4.640 -0.024 0.000 0.238 254 D C 0.815 177.187 176.300 0.121 0.000 1.157 254 D CA 0.839 54.954 54.000 0.190 0.000 0.889 254 D CB 1.269 42.174 40.800 0.176 0.000 1.199 254 D HN 0.234 nan 8.370 nan 0.000 0.436 255 T N -0.910 113.753 114.554 0.181 0.000 3.296 255 T HA 0.375 4.711 4.350 -0.024 0.000 0.285 255 T C 0.393 175.076 174.700 -0.029 0.000 1.014 255 T CA -0.460 61.699 62.100 0.097 0.000 0.920 255 T CB -0.142 68.814 68.868 0.147 0.000 1.143 255 T HN 0.277 nan 8.240 nan 0.000 0.522 256 I N 2.021 122.448 120.570 -0.239 0.000 2.569 256 I HA 0.562 4.717 4.170 -0.024 0.000 0.296 256 I C -2.532 173.428 176.117 -0.263 0.000 1.028 256 I CA -2.899 58.162 61.300 -0.398 0.000 1.082 256 I CB 2.367 39.822 38.000 -0.907 0.000 1.264 256 I HN -0.058 nan 8.210 nan 0.000 0.429 257 P HA 0.169 nan 4.420 nan 0.000 0.269 257 P C -0.037 177.155 177.300 -0.181 0.000 1.215 257 P CA -0.214 62.789 63.100 -0.161 0.000 0.780 257 P CB 0.914 32.532 31.700 -0.137 0.000 0.898 258 A N 3.048 125.779 122.820 -0.148 0.000 1.930 258 A HA -0.034 4.272 4.320 -0.024 0.000 0.217 258 A C 1.035 178.533 177.584 -0.144 0.000 1.175 258 A CA 1.136 53.079 52.037 -0.156 0.000 0.627 258 A CB -0.676 18.253 19.000 -0.120 0.000 0.815 258 A HN 0.544 nan 8.150 nan 0.000 0.443 259 I N 0.672 121.168 120.570 -0.122 0.000 2.362 259 I HA 0.339 4.495 4.170 -0.024 0.000 0.289 259 I C -1.106 174.936 176.117 -0.125 0.000 0.994 259 I CA -0.276 60.959 61.300 -0.110 0.000 1.158 259 I CB 1.544 39.491 38.000 -0.087 0.000 1.315 259 I HN 0.094 nan 8.210 nan 0.000 0.451 260 I N 5.344 125.837 120.570 -0.128 0.000 2.355 260 I HA 0.222 4.378 4.170 -0.024 0.000 0.288 260 I C 0.116 176.116 176.117 -0.196 0.000 0.999 260 I CA -0.160 61.036 61.300 -0.174 0.000 1.163 260 I CB 1.725 39.635 38.000 -0.150 0.000 1.316 260 I HN 0.467 nan 8.210 nan 0.000 0.454 261 S N 5.300 120.844 115.700 -0.260 0.000 2.449 261 S HA 0.390 4.846 4.470 -0.024 0.000 0.310 261 S C 0.227 174.625 174.600 -0.337 0.000 1.096 261 S CA -0.583 57.498 58.200 -0.199 0.000 1.095 261 S CB 0.517 63.648 63.200 -0.116 0.000 1.007 261 S HN 0.582 nan 8.310 nan 0.000 0.474 262 H N 2.921 121.976 119.070 -0.024 0.000 2.507 262 H HA 0.296 4.837 4.556 -0.025 0.000 0.294 262 H C -0.733 174.586 175.328 -0.015 0.000 1.064 262 H CA -0.284 55.753 56.048 -0.018 0.000 1.138 262 H CB 0.188 29.942 29.762 -0.014 0.000 1.515 262 H HN 0.515 nan 8.280 nan 0.000 0.547 263 D N 1.108 121.531 120.400 0.039 0.000 2.181 263 D HA 0.142 4.768 4.640 -0.024 0.000 0.248 263 D C 0.694 176.997 176.300 0.005 0.000 1.020 263 D CA -0.377 53.639 54.000 0.026 0.000 0.891 263 D CB 1.746 42.553 40.800 0.012 0.000 1.187 263 D HN 0.070 nan 8.370 nan 0.000 0.443 264 E N 0.000 120.205 120.200 0.008 0.000 2.725 264 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 264 E CA 0.000 56.401 56.400 0.001 0.000 0.976 264 E CB 0.000 29.703 29.700 0.005 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440