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 2pk9_1_B DATA FIRST_RESID 17 DATA SEQUENCE GIPKVILPAD FNKCSRTDLV VLISRMLVSL IAINENSXXX XXXXXITLTR DATA SEQUENCE YHSKIPPNIS IFNYFIRLTK FSSLEHCVLM TSLYYIDLLQ TVYPDFTLNS DATA SEQUENCE LTAHRFLLTA TTVATKGLCD SFSTNAHYAK VGGVRCHELN ILENDFLKRV DATA SEQUENCE NYRIIPRDHN ITLCSIEQKQ KKFVIDKNXX XXXXXXXXSY VNRPKSGYNV DATA SEQUENCE LDKYYRRIVQ LVGSFNASPD KSRKVDYVLP PN 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 17 G C 0.000 174.847 174.900 -0.088 0.000 0.946 17 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 18 I N -0.242 120.259 120.570 -0.114 0.000 2.722 18 I HA 0.663 4.834 4.170 0.001 0.000 0.295 18 I C -2.567 173.450 176.117 -0.168 0.000 1.161 18 I CA -2.646 58.542 61.300 -0.185 0.000 1.032 18 I CB 2.076 39.895 38.000 -0.302 0.000 1.244 18 I HN 0.245 nan 8.210 nan 0.000 0.421 19 P HA 0.110 nan 4.420 nan 0.000 0.267 19 P C -0.987 176.205 177.300 -0.180 0.000 1.201 19 P CA -0.263 62.740 63.100 -0.160 0.000 0.775 19 P CB 0.449 32.048 31.700 -0.169 0.000 0.854 20 K N 1.709 122.025 120.400 -0.141 0.000 2.753 20 K HA 0.311 4.631 4.320 0.001 0.000 0.185 20 K C -1.036 175.500 176.600 -0.107 0.000 1.071 20 K CA -0.623 55.586 56.287 -0.129 0.000 0.999 20 K CB 0.762 33.218 32.500 -0.075 0.000 1.244 20 K HN 0.268 nan 8.250 nan 0.000 0.594 21 V N 5.396 125.210 119.914 -0.167 0.000 2.508 21 V HA 0.323 4.443 4.120 0.001 0.000 0.281 21 V C -0.184 175.932 176.094 0.036 0.000 1.041 21 V CA -0.296 61.962 62.300 -0.070 0.000 1.016 21 V CB 0.391 32.170 31.823 -0.073 0.000 0.984 21 V HN 0.501 nan 8.190 nan 0.000 0.478 22 I N 7.866 128.475 120.570 0.065 0.000 2.352 22 I HA 0.289 4.459 4.170 0.001 0.000 0.290 22 I C 0.184 176.387 176.117 0.143 0.000 1.036 22 I CA -0.095 61.264 61.300 0.098 0.000 1.336 22 I CB 0.947 38.984 38.000 0.062 0.000 1.407 22 I HN 0.500 nan 8.210 nan 0.000 0.497 23 L N 8.309 129.645 121.223 0.189 0.000 2.439 23 L HA 0.446 4.786 4.340 0.001 0.000 0.261 23 L C -1.918 175.064 176.870 0.187 0.000 1.153 23 L CA -1.696 53.276 54.840 0.220 0.000 0.808 23 L CB 0.149 42.376 42.059 0.280 0.000 1.126 23 L HN 0.393 nan 8.230 nan 0.000 0.460 24 P HA 0.118 nan 4.420 nan 0.000 0.276 24 P C -0.107 177.340 177.300 0.246 0.000 1.261 24 P CA -0.453 62.742 63.100 0.158 0.000 0.800 24 P CB 1.014 32.767 31.700 0.090 0.000 1.066 25 A N 0.391 123.318 122.820 0.179 0.000 1.930 25 A HA -0.105 4.215 4.320 0.001 0.000 0.217 25 A C 1.014 178.753 177.584 0.259 0.000 1.175 25 A CA 1.420 53.590 52.037 0.222 0.000 0.627 25 A CB -1.007 18.069 19.000 0.127 0.000 0.815 25 A HN 0.585 nan 8.150 nan 0.000 0.443 26 D N -0.526 119.925 120.400 0.085 0.000 2.313 26 D HA 0.326 4.967 4.640 0.001 0.000 0.239 26 D C 0.849 176.990 176.300 -0.265 0.000 1.142 26 D CA -0.769 53.172 54.000 -0.097 0.000 0.847 26 D CB 0.294 40.986 40.800 -0.179 0.000 1.082 26 D HN 0.296 nan 8.370 nan 0.000 0.480 27 F N 2.934 122.577 119.950 -0.511 0.000 2.333 27 F HA -0.033 4.494 4.527 0.001 0.000 0.300 27 F C 1.476 177.002 175.800 -0.458 0.000 1.083 27 F CA 0.397 57.892 58.000 -0.843 0.000 1.395 27 F CB -0.679 37.580 39.000 -1.235 0.000 1.056 27 F HN 0.246 nan 8.300 nan 0.000 0.529 28 N N 1.304 119.466 118.700 -0.897 0.000 2.244 28 N HA -0.114 4.627 4.740 0.001 0.000 0.183 28 N C 1.015 176.117 175.510 -0.680 0.000 1.016 28 N CA 0.980 53.494 53.050 -0.893 0.000 0.866 28 N CB -0.260 37.764 38.487 -0.773 0.000 0.980 28 N HN 0.454 nan 8.380 nan 0.000 0.430 29 K N 0.605 120.764 120.400 -0.401 0.000 2.627 29 K HA 0.091 4.411 4.320 0.001 0.000 0.212 29 K C -0.176 176.355 176.600 -0.115 0.000 1.041 29 K CA -0.175 55.978 56.287 -0.223 0.000 1.205 29 K CB -0.021 32.389 32.500 -0.149 0.000 0.936 29 K HN 0.128 nan 8.250 nan 0.000 0.489 30 C N -0.094 119.137 119.300 -0.115 0.000 2.547 30 C HA 0.353 4.814 4.460 0.001 0.000 0.313 30 C C 0.398 175.483 174.990 0.159 0.000 1.191 30 C CA -0.984 58.061 59.018 0.044 0.000 1.474 30 C CB 1.197 28.980 27.740 0.072 0.000 2.081 30 C HN 0.442 nan 8.230 nan 0.000 0.476 31 S N 3.824 119.616 115.700 0.153 0.000 2.596 31 S HA 0.041 4.511 4.470 0.001 0.000 0.298 31 S C 1.288 175.970 174.600 0.136 0.000 1.255 31 S CA 0.238 58.528 58.200 0.150 0.000 1.083 31 S CB 0.208 63.481 63.200 0.122 0.000 0.837 31 S HN 0.958 nan 8.310 nan 0.000 0.499 32 R N 3.269 123.803 120.500 0.056 0.000 2.328 32 R HA 0.108 4.448 4.340 0.001 0.000 0.200 32 R C 1.398 177.643 176.300 -0.093 0.000 0.983 32 R CA 0.772 56.799 56.100 -0.122 0.000 1.062 32 R CB -0.856 29.142 30.300 -0.503 0.000 0.956 32 R HN 0.548 nan 8.270 nan 0.000 0.479 33 T N 0.788 115.343 114.554 0.001 0.000 2.937 33 T HA -0.044 4.306 4.350 0.001 0.000 0.260 33 T C 0.937 175.722 174.700 0.141 0.000 1.051 33 T CA 1.083 63.222 62.100 0.065 0.000 1.141 33 T CB -0.106 68.825 68.868 0.105 0.000 0.879 33 T HN 0.288 nan 8.240 nan 0.000 0.459 34 D N 1.681 122.163 120.400 0.136 0.000 2.104 34 D HA -0.047 4.593 4.640 0.001 0.000 0.194 34 D C 2.146 178.452 176.300 0.009 0.000 0.994 34 D CA 0.883 54.946 54.000 0.105 0.000 0.830 34 D CB -0.386 40.483 40.800 0.115 0.000 0.959 34 D HN 0.320 nan 8.370 nan 0.000 0.452 35 L N 0.571 121.820 121.223 0.044 0.000 2.046 35 L HA -0.143 4.197 4.340 0.001 0.000 0.208 35 L C 2.597 179.504 176.870 0.061 0.000 1.077 35 L CA 0.647 55.522 54.840 0.058 0.000 0.747 35 L CB -0.469 41.628 42.059 0.063 0.000 0.896 35 L HN -0.066 nan 8.230 nan 0.000 0.432 36 V N -0.139 119.765 119.914 -0.016 0.000 2.594 36 V HA -0.211 3.909 4.120 0.001 0.000 0.253 36 V C 2.438 178.772 176.094 0.401 0.000 1.069 36 V CA 1.633 63.914 62.300 -0.032 0.000 1.082 36 V CB -0.211 31.406 31.823 -0.344 0.000 0.680 36 V HN 0.491 nan 8.190 nan 0.000 0.469 37 V N -1.658 118.502 119.914 0.410 0.000 2.535 37 V HA -0.079 4.041 4.120 0.001 0.000 0.246 37 V C 2.090 178.320 176.094 0.226 0.000 1.045 37 V CA 1.464 63.976 62.300 0.354 0.000 1.058 37 V CB -0.328 31.612 31.823 0.195 0.000 0.689 37 V HN 0.413 nan 8.190 nan 0.000 0.461 38 L N -0.300 120.994 121.223 0.119 0.000 2.017 38 L HA -0.091 4.249 4.340 0.001 0.000 0.208 38 L C 2.636 179.602 176.870 0.160 0.000 1.073 38 L CA 2.245 57.125 54.840 0.067 0.000 0.745 38 L CB -0.388 41.646 42.059 -0.041 0.000 0.894 38 L HN 0.299 nan 8.230 nan 0.000 0.432 39 I N -1.147 119.568 120.570 0.242 0.000 2.163 39 I HA -0.260 3.910 4.170 0.001 0.000 0.240 39 I C 2.634 178.929 176.117 0.297 0.000 1.081 39 I CA 1.066 62.546 61.300 0.300 0.000 1.353 39 I CB -0.352 37.921 38.000 0.456 0.000 1.054 39 I HN 0.118 nan 8.210 nan 0.000 0.407 40 S N 0.569 116.512 115.700 0.406 0.000 2.380 40 S HA -0.242 4.228 4.470 0.001 0.000 0.229 40 S C 2.063 176.799 174.600 0.228 0.000 1.043 40 S CA 1.488 59.906 58.200 0.363 0.000 1.038 40 S CB -0.395 63.134 63.200 0.548 0.000 0.872 40 S HN 0.345 nan 8.310 nan 0.000 0.456 41 R N 0.194 120.811 120.500 0.195 0.000 2.080 41 R HA -0.109 4.232 4.340 0.001 0.000 0.236 41 R C 2.460 178.817 176.300 0.095 0.000 1.137 41 R CA 1.804 57.977 56.100 0.121 0.000 0.943 41 R CB -0.451 29.918 30.300 0.114 0.000 0.846 41 R HN 0.314 nan 8.270 nan 0.000 0.431 42 M N 0.638 120.303 119.600 0.107 0.000 2.149 42 M HA -0.135 4.345 4.480 0.001 0.000 0.261 42 M C 1.784 178.128 176.300 0.074 0.000 1.064 42 M CA 1.565 56.916 55.300 0.085 0.000 1.102 42 M CB -0.313 32.350 32.600 0.105 0.000 1.369 42 M HN 0.042 nan 8.290 nan 0.000 0.408 43 L N -0.597 120.683 121.223 0.095 0.000 1.994 43 L HA -0.133 4.207 4.340 0.001 0.000 0.208 43 L C 2.597 179.489 176.870 0.036 0.000 1.071 43 L CA 1.991 56.872 54.840 0.068 0.000 0.745 43 L CB -1.370 40.739 42.059 0.084 0.000 0.892 43 L HN 0.431 nan 8.230 nan 0.000 0.431 44 V N -4.710 115.234 119.914 0.051 0.000 2.809 44 V HA -0.126 3.994 4.120 0.001 0.000 0.256 44 V C 2.371 178.464 176.094 -0.000 0.000 1.080 44 V CA 1.682 63.996 62.300 0.023 0.000 1.102 44 V CB -0.401 31.445 31.823 0.039 0.000 0.705 44 V HN 0.368 nan 8.190 nan 0.000 0.475 45 S N 0.113 115.817 115.700 0.007 0.000 2.371 45 S HA 0.058 4.528 4.470 0.001 0.000 0.224 45 S C 1.815 176.403 174.600 -0.021 0.000 1.029 45 S CA 1.677 59.872 58.200 -0.008 0.000 0.978 45 S CB -0.388 62.813 63.200 0.002 0.000 0.833 45 S HN 0.656 nan 8.310 nan 0.000 0.466 46 L N 0.870 122.081 121.223 -0.020 0.000 2.017 46 L HA -0.111 4.230 4.340 0.001 0.000 0.208 46 L C 2.269 179.098 176.870 -0.068 0.000 1.073 46 L CA 1.313 56.127 54.840 -0.044 0.000 0.745 46 L CB -0.701 41.332 42.059 -0.044 0.000 0.894 46 L HN 0.346 nan 8.230 nan 0.000 0.432 47 I N 0.098 120.629 120.570 -0.065 0.000 2.208 47 I HA -0.315 3.856 4.170 0.001 0.000 0.245 47 I C 2.812 178.885 176.117 -0.073 0.000 1.097 47 I CA 1.281 62.531 61.300 -0.084 0.000 1.363 47 I CB -0.375 37.581 38.000 -0.072 0.000 1.051 47 I HN 0.219 nan 8.210 nan 0.000 0.413 48 A N 0.972 123.760 122.820 -0.053 0.000 1.858 48 A HA -0.168 4.153 4.320 0.001 0.000 0.216 48 A C 2.272 179.825 177.584 -0.051 0.000 1.190 48 A CA 1.561 53.570 52.037 -0.047 0.000 0.617 48 A CB -0.814 18.164 19.000 -0.038 0.000 0.827 48 A HN 0.349 nan 8.150 nan 0.000 0.443 49 I N -0.031 120.508 120.570 -0.050 0.000 2.113 49 I HA -0.262 3.908 4.170 0.001 0.000 0.238 49 I C 2.083 178.162 176.117 -0.062 0.000 1.070 49 I CA 1.322 62.592 61.300 -0.050 0.000 1.332 49 I CB -0.557 37.416 38.000 -0.045 0.000 1.044 49 I HN 0.269 nan 8.210 nan 0.000 0.402 50 N N 0.618 119.271 118.700 -0.079 0.000 2.258 50 N HA -0.190 4.550 4.740 0.001 0.000 0.187 50 N C 1.658 177.111 175.510 -0.095 0.000 1.012 50 N CA 1.318 54.308 53.050 -0.100 0.000 0.870 50 N CB -0.128 38.273 38.487 -0.143 0.000 0.977 50 N HN 0.536 nan 8.380 nan 0.000 0.434 51 E N -0.010 120.140 120.200 -0.083 0.000 2.057 51 E HA 0.017 4.367 4.350 0.001 0.000 0.191 51 E C 0.429 176.995 176.600 -0.056 0.000 0.959 51 E CA 0.030 56.387 56.400 -0.072 0.000 0.828 51 E CB -0.172 29.485 29.700 -0.071 0.000 0.800 51 E HN 0.095 nan 8.360 nan 0.000 0.460 52 N N 1.524 120.195 118.700 -0.049 0.000 3.059 52 N HA -0.026 4.714 4.740 0.001 0.000 0.321 52 N C -1.226 174.260 175.510 -0.039 0.000 1.224 52 N CA 0.096 53.123 53.050 -0.040 0.000 1.197 52 N CB -0.101 38.365 38.487 -0.036 0.000 1.453 52 N HN 0.046 nan 8.380 nan 0.000 0.544 63 T N 6.186 120.686 114.554 -0.089 0.000 2.793 63 T HA 0.431 4.781 4.350 0.001 0.000 0.289 63 T C 0.183 174.778 174.700 -0.175 0.000 0.956 63 T CA 0.284 62.322 62.100 -0.102 0.000 1.177 63 T CB -0.020 68.812 68.868 -0.060 0.000 0.897 63 T HN 0.478 nan 8.240 nan 0.000 0.533 64 L N 5.075 126.152 121.223 -0.243 0.000 2.472 64 L HA 0.454 4.794 4.340 0.001 0.000 0.260 64 L C 1.411 178.151 176.870 -0.218 0.000 1.209 64 L CA -0.614 53.937 54.840 -0.482 0.000 0.817 64 L CB 0.672 42.503 42.059 -0.381 0.000 1.106 64 L HN 0.814 nan 8.230 nan 0.000 0.479 65 T N -2.826 111.668 114.554 -0.101 0.000 2.883 65 T HA 0.402 4.752 4.350 0.001 0.000 0.284 65 T C 0.910 175.748 174.700 0.231 0.000 1.041 65 T CA -0.968 61.304 62.100 0.287 0.000 1.007 65 T CB 1.442 70.693 68.868 0.639 0.000 1.220 65 T HN 0.387 nan 8.240 nan 0.000 0.552 66 R N -0.406 120.138 120.500 0.074 0.000 2.189 66 R HA -0.005 4.336 4.340 0.001 0.000 0.223 66 R C 1.216 177.404 176.300 -0.187 0.000 1.092 66 R CA 1.080 57.077 56.100 -0.172 0.000 0.989 66 R CB -0.710 29.339 30.300 -0.418 0.000 0.876 66 R HN 0.741 nan 8.270 nan 0.000 0.457 67 Y N -0.762 119.715 120.300 0.295 0.000 2.490 67 Y HA 0.080 4.630 4.550 0.001 0.000 0.281 67 Y C 0.338 176.346 175.900 0.180 0.000 1.174 67 Y CA -0.143 58.116 58.100 0.265 0.000 1.295 67 Y CB -0.346 38.344 38.460 0.384 0.000 1.062 67 Y HN 0.006 nan 8.280 nan 0.000 0.522 68 H N -0.227 118.962 119.070 0.198 0.000 2.580 68 H HA 0.334 4.890 4.556 0.001 0.000 0.322 68 H C -0.003 175.361 175.328 0.061 0.000 1.082 68 H CA -0.361 55.755 56.048 0.115 0.000 1.383 68 H CB 0.886 30.695 29.762 0.078 0.000 1.450 68 H HN -0.037 nan 8.280 nan 0.000 0.505 69 S N 2.579 118.341 115.700 0.103 0.000 2.578 69 S HA 0.143 4.614 4.470 0.001 0.000 0.283 69 S C 1.238 175.878 174.600 0.067 0.000 1.195 69 S CA -1.088 57.151 58.200 0.064 0.000 1.050 69 S CB 1.618 64.828 63.200 0.017 0.000 1.012 69 S HN 0.638 nan 8.310 nan 0.000 0.511 70 K N 0.459 120.887 120.400 0.048 0.000 2.152 70 K HA -0.076 4.244 4.320 0.001 0.000 0.206 70 K C 0.469 177.084 176.600 0.026 0.000 1.048 70 K CA 1.288 57.597 56.287 0.037 0.000 0.933 70 K CB -0.316 32.198 32.500 0.024 0.000 0.721 70 K HN 0.668 nan 8.250 nan 0.000 0.447 71 I N -2.994 117.585 120.570 0.015 0.000 3.004 71 I HA 0.299 4.469 4.170 0.001 0.000 0.305 71 I C -2.966 173.143 176.117 -0.014 0.000 1.312 71 I CA -3.043 58.258 61.300 0.002 0.000 0.992 71 I CB 1.791 39.794 38.000 0.004 0.000 1.282 71 I HN -0.302 nan 8.210 nan 0.000 0.449 72 P HA 0.281 nan 4.420 nan 0.000 0.267 72 P C -2.475 174.814 177.300 -0.019 0.000 1.209 72 P CA -0.562 62.504 63.100 -0.057 0.000 0.763 72 P CB -0.345 31.321 31.700 -0.055 0.000 0.816 73 P HA 0.093 nan 4.420 nan 0.000 0.271 73 P C 0.603 177.953 177.300 0.084 0.000 1.218 73 P CA -0.117 63.023 63.100 0.068 0.000 0.780 73 P CB 0.434 32.246 31.700 0.188 0.000 0.901 74 N N 1.551 120.288 118.700 0.061 0.000 2.485 74 N HA 0.013 4.753 4.740 0.001 0.000 0.199 74 N C -0.326 175.229 175.510 0.076 0.000 1.236 74 N CA 0.117 53.202 53.050 0.060 0.000 0.852 74 N CB -0.258 38.254 38.487 0.041 0.000 1.018 74 N HN 0.418 nan 8.380 nan 0.000 0.457 75 I N 0.991 121.620 120.570 0.099 0.000 2.389 75 I HA 0.174 4.344 4.170 0.001 0.000 0.288 75 I C 0.184 176.402 176.117 0.168 0.000 0.999 75 I CA -0.593 60.764 61.300 0.095 0.000 1.129 75 I CB 1.230 39.249 38.000 0.031 0.000 1.288 75 I HN -0.024 nan 8.210 nan 0.000 0.444 76 S N 5.803 121.612 115.700 0.181 0.000 2.569 76 S HA -0.016 4.454 4.470 0.001 0.000 0.274 76 S C 1.152 175.928 174.600 0.294 0.000 1.353 76 S CA -0.247 58.093 58.200 0.233 0.000 1.023 76 S CB 0.994 64.325 63.200 0.219 0.000 0.876 76 S HN 0.772 nan 8.310 nan 0.000 0.540 77 I N 1.578 122.364 120.570 0.361 0.000 2.163 77 I HA -0.065 4.105 4.170 0.001 0.000 0.243 77 I C 1.913 178.261 176.117 0.384 0.000 1.085 77 I CA 1.517 63.057 61.300 0.399 0.000 1.347 77 I CB -0.599 37.590 38.000 0.314 0.000 1.044 77 I HN 0.821 nan 8.210 nan 0.000 0.408 78 F N 1.649 121.754 119.950 0.258 0.000 2.046 78 F HA -0.294 4.233 4.527 0.000 0.000 0.297 78 F C 2.253 178.200 175.800 0.244 0.000 1.123 78 F CA 2.517 60.681 58.000 0.272 0.000 1.199 78 F CB -0.957 38.167 39.000 0.207 0.000 0.972 78 F HN 0.169 nan 8.300 nan 0.000 0.474 79 N N -1.617 117.217 118.700 0.222 0.000 2.258 79 N HA -0.282 4.458 4.740 0.001 0.000 0.187 79 N C 1.662 177.201 175.510 0.049 0.000 1.012 79 N CA 1.376 54.477 53.050 0.084 0.000 0.870 79 N CB -0.395 38.209 38.487 0.195 0.000 0.977 79 N HN 0.445 nan 8.380 nan 0.000 0.434 80 Y N -0.095 120.184 120.300 -0.035 0.000 2.314 80 Y HA -0.037 4.513 4.550 0.001 0.000 0.294 80 Y C 1.924 177.845 175.900 0.036 0.000 1.119 80 Y CA 0.852 58.908 58.100 -0.073 0.000 1.179 80 Y CB -0.255 38.050 38.460 -0.257 0.000 1.025 80 Y HN -0.009 nan 8.280 nan 0.000 0.541 81 F N 1.317 121.190 119.950 -0.128 0.000 2.113 81 F HA -0.181 4.346 4.527 0.001 0.000 0.297 81 F C 2.263 177.898 175.800 -0.275 0.000 1.103 81 F CA 1.498 59.386 58.000 -0.187 0.000 1.248 81 F CB -1.089 37.878 39.000 -0.055 0.000 0.999 81 F HN 0.202 nan 8.300 nan 0.000 0.475 82 I N -1.025 119.331 120.570 -0.356 0.000 2.208 82 I HA -0.266 3.904 4.170 0.001 0.000 0.245 82 I C 2.582 178.595 176.117 -0.173 0.000 1.097 82 I CA 1.720 62.789 61.300 -0.386 0.000 1.363 82 I CB -0.926 36.794 38.000 -0.466 0.000 1.051 82 I HN 0.037 nan 8.210 nan 0.000 0.413 83 R N 1.422 121.862 120.500 -0.099 0.000 2.094 83 R HA -0.153 4.187 4.340 0.001 0.000 0.239 83 R C 2.425 178.773 176.300 0.080 0.000 1.137 83 R CA 2.210 58.342 56.100 0.054 0.000 0.943 83 R CB -0.378 29.885 30.300 -0.063 0.000 0.850 83 R HN 0.462 nan 8.270 nan 0.000 0.433 84 L N -0.100 121.065 121.223 -0.096 0.000 2.042 84 L HA -0.215 4.126 4.340 0.001 0.000 0.210 84 L C 2.430 179.311 176.870 0.017 0.000 1.076 84 L CA 2.013 56.826 54.840 -0.045 0.000 0.749 84 L CB -0.969 41.035 42.059 -0.091 0.000 0.893 84 L HN 0.399 nan 8.230 nan 0.000 0.432 85 T N -0.476 114.026 114.554 -0.087 0.000 2.652 85 T HA -0.162 4.189 4.350 0.001 0.000 0.267 85 T C 1.948 176.575 174.700 -0.122 0.000 1.039 85 T CA 1.052 63.061 62.100 -0.152 0.000 1.153 85 T CB -0.115 68.572 68.868 -0.302 0.000 0.863 85 T HN 0.216 nan 8.240 nan 0.000 0.428 86 K N 0.767 121.079 120.400 -0.146 0.000 2.032 86 K HA -0.017 4.303 4.320 0.001 0.000 0.209 86 K C 1.725 178.077 176.600 -0.414 0.000 1.048 86 K CA 1.335 57.419 56.287 -0.339 0.000 0.927 86 K CB -0.518 31.666 32.500 -0.527 0.000 0.712 86 K HN 0.431 nan 8.250 nan 0.000 0.441 87 F N 0.026 119.964 119.950 -0.020 0.000 2.664 87 F HA 0.137 4.665 4.527 0.001 0.000 0.303 87 F C 1.278 177.166 175.800 0.146 0.000 1.092 87 F CA 0.003 58.020 58.000 0.028 0.000 1.305 87 F CB 0.606 39.594 39.000 -0.020 0.000 1.054 87 F HN -0.186 nan 8.300 nan 0.000 0.565 88 S N -1.303 114.543 115.700 0.243 0.000 2.847 88 S HA 0.050 4.521 4.470 0.001 0.000 0.254 88 S C 0.745 175.427 174.600 0.136 0.000 1.039 88 S CA 0.047 58.414 58.200 0.279 0.000 1.113 88 S CB 0.036 63.499 63.200 0.438 0.000 1.092 88 S HN 0.161 nan 8.310 nan 0.000 0.620 89 S N 1.557 117.277 115.700 0.034 0.000 3.682 89 S HA -0.162 4.308 4.470 0.001 0.000 0.354 89 S C 0.042 174.638 174.600 -0.007 0.000 1.034 89 S CA 0.124 58.310 58.200 -0.024 0.000 1.084 89 S CB -2.237 60.942 63.200 -0.035 0.000 0.903 89 S HN 0.598 nan 8.310 nan 0.000 0.470 90 L N 1.430 122.642 121.223 -0.019 0.000 2.597 90 L HA 0.113 4.454 4.340 0.001 0.000 0.271 90 L C 1.255 178.070 176.870 -0.091 0.000 1.157 90 L CA 0.435 55.257 54.840 -0.031 0.000 0.928 90 L CB 0.047 42.071 42.059 -0.059 0.000 1.216 90 L HN 0.394 nan 8.230 nan 0.000 0.481 91 E N 2.634 122.812 120.200 -0.037 0.000 2.418 91 E HA -0.039 4.311 4.350 0.001 0.000 0.261 91 E C 0.883 177.465 176.600 -0.029 0.000 1.070 91 E CA -0.357 56.030 56.400 -0.021 0.000 0.931 91 E CB 0.777 30.506 29.700 0.047 0.000 0.954 91 E HN 0.514 nan 8.360 nan 0.000 0.439 92 H N 1.334 120.402 119.070 -0.003 0.000 2.252 92 H HA -0.208 4.349 4.556 0.001 0.000 0.292 92 H C 2.069 177.473 175.328 0.127 0.000 1.082 92 H CA 1.767 57.843 56.048 0.048 0.000 1.229 92 H CB -0.455 29.326 29.762 0.033 0.000 1.353 92 H HN 0.579 nan 8.280 nan 0.000 0.488 93 C N 0.684 120.168 119.300 0.306 0.000 2.403 93 C HA -0.099 4.361 4.460 0.001 0.000 0.279 93 C C 3.073 178.113 174.990 0.083 0.000 1.269 93 C CA 0.624 59.800 59.018 0.264 0.000 1.774 93 C CB -1.039 26.813 27.740 0.187 0.000 1.993 93 C HN 0.321 nan 8.230 nan 0.000 0.496 94 V N 1.040 120.981 119.914 0.045 0.000 2.427 94 V HA -0.185 3.935 4.120 0.001 0.000 0.248 94 V C 2.302 178.381 176.094 -0.025 0.000 1.051 94 V CA 1.748 64.033 62.300 -0.025 0.000 1.048 94 V CB -0.552 31.261 31.823 -0.016 0.000 0.666 94 V HN 0.565 nan 8.190 nan 0.000 0.456 95 L N -1.297 119.934 121.223 0.013 0.000 2.046 95 L HA -0.186 4.154 4.340 0.001 0.000 0.208 95 L C 2.628 179.542 176.870 0.073 0.000 1.077 95 L CA 1.222 56.100 54.840 0.063 0.000 0.747 95 L CB -0.690 41.351 42.059 -0.030 0.000 0.896 95 L HN 0.284 nan 8.230 nan 0.000 0.432 96 M N -0.303 119.295 119.600 -0.004 0.000 2.077 96 M HA -0.117 4.363 4.480 0.001 0.000 0.261 96 M C 2.469 178.685 176.300 -0.139 0.000 1.070 96 M CA 1.820 57.060 55.300 -0.101 0.000 1.125 96 M CB -1.555 30.850 32.600 -0.325 0.000 1.339 96 M HN 0.193 nan 8.290 nan 0.000 0.409 97 T N 0.692 115.136 114.554 -0.183 0.000 2.653 97 T HA -0.163 4.187 4.350 0.001 0.000 0.268 97 T C 2.147 176.598 174.700 -0.415 0.000 1.035 97 T CA 2.026 63.933 62.100 -0.323 0.000 1.154 97 T CB -0.363 68.269 68.868 -0.394 0.000 0.862 97 T HN 0.338 nan 8.240 nan 0.000 0.441 98 S N 0.970 116.516 115.700 -0.256 0.000 2.365 98 S HA -0.106 4.364 4.470 0.001 0.000 0.225 98 S C 1.932 176.583 174.600 0.085 0.000 1.039 98 S CA 1.173 59.293 58.200 -0.133 0.000 1.033 98 S CB -0.570 62.636 63.200 0.009 0.000 0.887 98 S HN 0.336 nan 8.310 nan 0.000 0.447 99 L N 0.828 122.121 121.223 0.116 0.000 1.970 99 L HA -0.142 4.199 4.340 0.001 0.000 0.212 99 L C 2.077 179.067 176.870 0.200 0.000 1.071 99 L CA 2.026 56.986 54.840 0.200 0.000 0.751 99 L CB -1.080 41.112 42.059 0.222 0.000 0.889 99 L HN 0.423 nan 8.230 nan 0.000 0.432 100 Y N -0.605 119.585 120.300 -0.183 0.000 2.139 100 Y HA -0.374 4.176 4.550 0.001 0.000 0.282 100 Y C 2.326 178.325 175.900 0.164 0.000 1.179 100 Y CA 2.121 60.015 58.100 -0.344 0.000 1.161 100 Y CB -0.955 37.109 38.460 -0.659 0.000 0.970 100 Y HN 0.362 nan 8.280 nan 0.000 0.511 101 Y N -0.560 119.709 120.300 -0.051 0.000 2.384 101 Y HA -0.284 4.266 4.550 0.001 0.000 0.289 101 Y C 2.397 178.450 175.900 0.254 0.000 1.152 101 Y CA 0.639 58.792 58.100 0.089 0.000 1.258 101 Y CB -0.220 38.391 38.460 0.251 0.000 0.979 101 Y HN 0.227 nan 8.280 nan 0.000 0.549 102 I N 0.276 121.060 120.570 0.356 0.000 2.113 102 I HA -0.339 3.831 4.170 0.001 0.000 0.238 102 I C 1.821 177.961 176.117 0.038 0.000 1.070 102 I CA 1.607 62.911 61.300 0.006 0.000 1.332 102 I CB -0.346 37.650 38.000 -0.007 0.000 1.044 102 I HN 0.083 nan 8.210 nan 0.000 0.402 103 D N 0.323 120.763 120.400 0.067 0.000 2.182 103 D HA -0.191 4.449 4.640 0.001 0.000 0.201 103 D C 1.885 178.170 176.300 -0.024 0.000 0.986 103 D CA 1.047 55.084 54.000 0.062 0.000 0.847 103 D CB -0.198 40.718 40.800 0.194 0.000 0.942 103 D HN 0.132 nan 8.370 nan 0.000 0.467 104 L N -0.104 121.026 121.223 -0.155 0.000 1.961 104 L HA -0.103 4.237 4.340 0.001 0.000 0.209 104 L C 2.098 178.898 176.870 -0.116 0.000 1.075 104 L CA 1.275 56.003 54.840 -0.187 0.000 0.749 104 L CB -0.753 41.119 42.059 -0.311 0.000 0.890 104 L HN 0.030 nan 8.230 nan 0.000 0.433 105 L N -0.378 120.775 121.223 -0.117 0.000 2.043 105 L HA -0.279 4.061 4.340 0.001 0.000 0.212 105 L C 2.532 179.460 176.870 0.097 0.000 1.075 105 L CA 1.815 56.568 54.840 -0.145 0.000 0.752 105 L CB -0.786 41.051 42.059 -0.371 0.000 0.891 105 L HN 0.456 nan 8.230 nan 0.000 0.432 106 Q N -1.833 118.074 119.800 0.178 0.000 2.364 106 Q HA -0.140 4.200 4.340 0.001 0.000 0.209 106 Q C 1.500 177.543 176.000 0.071 0.000 0.977 106 Q CA 1.629 57.531 55.803 0.165 0.000 0.885 106 Q CB 0.014 28.788 28.738 0.059 0.000 0.941 106 Q HN 0.526 nan 8.270 nan 0.000 0.464 107 T N -0.862 113.719 114.554 0.045 0.000 3.014 107 T HA 0.017 4.368 4.350 0.001 0.000 0.250 107 T C 1.484 176.203 174.700 0.031 0.000 1.060 107 T CA 0.738 62.855 62.100 0.030 0.000 1.040 107 T CB 0.625 69.507 68.868 0.024 0.000 0.971 107 T HN 0.267 nan 8.240 nan 0.000 0.497 108 V N -2.926 117.007 119.914 0.032 0.000 3.451 108 V HA 0.471 4.591 4.120 0.001 0.000 0.288 108 V C -0.207 175.945 176.094 0.097 0.000 1.502 108 V CA -0.487 61.828 62.300 0.024 0.000 1.026 108 V CB -0.188 31.606 31.823 -0.048 0.000 0.840 108 V HN 0.236 nan 8.190 nan 0.000 0.437 109 Y N 2.989 123.270 120.300 -0.031 0.000 2.842 109 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 109 Y C -2.083 173.859 175.900 0.071 0.000 1.019 109 Y CA -3.496 54.613 58.100 0.015 0.000 1.258 109 Y CB 1.630 40.095 38.460 0.009 0.000 1.106 109 Y HN 0.085 nan 8.280 nan 0.000 0.545 110 P HA -0.219 nan 4.420 nan 0.000 0.217 110 P C 1.273 178.494 177.300 -0.132 0.000 1.162 110 P CA 2.026 65.126 63.100 -0.001 0.000 0.901 110 P CB 0.556 32.271 31.700 0.024 0.000 0.793 111 D N -1.710 118.510 120.400 -0.300 0.000 2.190 111 D HA -0.133 4.507 4.640 0.001 0.000 0.200 111 D C 0.590 176.682 176.300 -0.347 0.000 0.992 111 D CA 0.684 54.455 54.000 -0.382 0.000 0.854 111 D CB -0.656 39.855 40.800 -0.483 0.000 0.936 111 D HN 0.173 nan 8.370 nan 0.000 0.462 112 F N 1.381 120.967 119.950 -0.607 0.000 2.472 112 F HA 0.216 4.743 4.527 0.000 0.000 0.364 112 F C -0.078 175.604 175.800 -0.197 0.000 1.090 112 F CA 0.028 57.839 58.000 -0.315 0.000 1.188 112 F CB 0.666 39.550 39.000 -0.195 0.000 1.105 112 F HN -0.376 nan 8.300 nan 0.000 0.536 113 T N 7.616 121.622 114.554 -0.914 0.000 2.876 113 T HA 0.355 4.706 4.350 0.001 0.000 0.289 113 T C -1.024 172.966 174.700 -1.183 0.000 1.014 113 T CA -0.627 60.944 62.100 -0.882 0.000 0.986 113 T CB 1.589 70.204 68.868 -0.422 0.000 1.021 113 T HN 0.581 nan 8.240 nan 0.000 0.458 114 L N 4.525 125.175 121.223 -0.955 0.000 2.410 114 L HA 0.515 4.856 4.340 0.001 0.000 0.273 114 L C 0.067 176.706 176.870 -0.383 0.000 1.144 114 L CA 0.503 54.962 54.840 -0.635 0.000 0.863 114 L CB -0.483 41.342 42.059 -0.391 0.000 1.140 114 L HN 0.961 nan 8.230 nan 0.000 0.463 115 N N -0.148 118.362 118.700 -0.317 0.000 3.127 115 N HA 0.206 4.946 4.740 0.001 0.000 0.239 115 N C 0.021 175.406 175.510 -0.208 0.000 1.407 115 N CA -0.274 52.638 53.050 -0.229 0.000 0.891 115 N CB 0.726 39.078 38.487 -0.225 0.000 1.447 115 N HN 0.292 nan 8.380 nan 0.000 0.507 116 S N -0.287 115.312 115.700 -0.168 0.000 2.559 116 S HA -0.112 4.358 4.470 0.001 0.000 0.250 116 S C 0.996 175.469 174.600 -0.211 0.000 0.977 116 S CA 0.781 58.871 58.200 -0.182 0.000 0.958 116 S CB -0.564 62.559 63.200 -0.129 0.000 0.751 116 S HN 0.513 nan 8.310 nan 0.000 0.534 117 L N 1.129 122.226 121.223 -0.210 0.000 2.590 117 L HA 0.206 4.546 4.340 0.001 0.000 0.227 117 L C 2.337 179.059 176.870 -0.247 0.000 1.099 117 L CA 1.053 55.769 54.840 -0.206 0.000 0.872 117 L CB 0.015 41.978 42.059 -0.160 0.000 1.088 117 L HN 0.563 nan 8.230 nan 0.000 0.479 118 T N -5.231 109.178 114.554 -0.242 0.000 2.969 118 T HA 0.286 4.637 4.350 0.001 0.000 0.250 118 T C 1.864 176.621 174.700 0.095 0.000 1.021 118 T CA 0.449 62.506 62.100 -0.072 0.000 1.003 118 T CB 0.022 68.822 68.868 -0.114 0.000 1.040 118 T HN 0.040 nan 8.240 nan 0.000 0.492 119 A N 3.033 125.833 122.820 -0.034 0.000 1.859 119 A HA -0.258 4.062 4.320 0.001 0.000 0.218 119 A C 2.163 179.878 177.584 0.217 0.000 1.242 119 A CA 2.331 54.407 52.037 0.066 0.000 0.661 119 A CB -1.515 17.442 19.000 -0.071 0.000 0.842 119 A HN 0.613 nan 8.150 nan 0.000 0.455 120 H N -0.639 118.441 119.070 0.016 0.000 2.261 120 H HA -0.178 4.379 4.556 0.001 0.000 0.290 120 H C 2.192 177.563 175.328 0.072 0.000 1.081 120 H CA 2.075 58.069 56.048 -0.089 0.000 1.196 120 H CB -0.838 28.685 29.762 -0.398 0.000 1.350 120 H HN 0.513 nan 8.280 nan 0.000 0.498 121 R N -0.356 120.282 120.500 0.229 0.000 2.117 121 R HA -0.167 4.174 4.340 0.001 0.000 0.243 121 R C 2.408 178.906 176.300 0.329 0.000 1.143 121 R CA 1.560 57.807 56.100 0.245 0.000 0.968 121 R CB -0.510 29.926 30.300 0.227 0.000 0.863 121 R HN 0.261 nan 8.270 nan 0.000 0.444 122 F N 0.831 120.936 119.950 0.258 0.000 2.102 122 F HA -0.194 4.333 4.527 0.000 0.000 0.298 122 F C 1.878 177.698 175.800 0.034 0.000 1.105 122 F CA 1.261 59.336 58.000 0.124 0.000 1.239 122 F CB -0.439 38.593 39.000 0.053 0.000 0.991 122 F HN -0.041 nan 8.300 nan 0.000 0.474 123 L N 0.374 121.592 121.223 -0.009 0.000 1.970 123 L HA -0.164 4.176 4.340 0.001 0.000 0.212 123 L C 2.375 179.136 176.870 -0.181 0.000 1.071 123 L CA 1.952 56.694 54.840 -0.165 0.000 0.751 123 L CB -1.393 40.682 42.059 0.027 0.000 0.889 123 L HN 0.362 nan 8.230 nan 0.000 0.432 124 L N -0.762 120.489 121.223 0.046 0.000 2.010 124 L HA -0.297 4.043 4.340 0.001 0.000 0.219 124 L C 2.349 179.134 176.870 -0.142 0.000 1.077 124 L CA 2.802 57.657 54.840 0.025 0.000 0.773 124 L CB -1.424 40.736 42.059 0.168 0.000 0.892 124 L HN 0.444 nan 8.230 nan 0.000 0.436 125 T N 0.115 114.563 114.554 -0.176 0.000 2.652 125 T HA -0.217 4.133 4.350 0.001 0.000 0.267 125 T C 1.845 176.234 174.700 -0.518 0.000 1.039 125 T CA 1.850 63.780 62.100 -0.285 0.000 1.153 125 T CB -0.797 67.971 68.868 -0.166 0.000 0.863 125 T HN 0.610 nan 8.240 nan 0.000 0.428 126 A N 1.191 123.549 122.820 -0.770 0.000 1.834 126 A HA -0.180 4.141 4.320 0.001 0.000 0.216 126 A C 2.484 179.848 177.584 -0.367 0.000 1.203 126 A CA 2.522 54.120 52.037 -0.732 0.000 0.621 126 A CB -1.623 16.819 19.000 -0.929 0.000 0.841 126 A HN 0.439 nan 8.150 nan 0.000 0.446 127 T N -0.402 113.969 114.554 -0.305 0.000 2.654 127 T HA -0.308 4.042 4.350 0.001 0.000 0.251 127 T C 1.950 176.478 174.700 -0.286 0.000 1.163 127 T CA 3.371 65.350 62.100 -0.202 0.000 1.136 127 T CB -0.829 67.967 68.868 -0.120 0.000 0.839 127 T HN 0.899 nan 8.240 nan 0.000 0.466 128 T N -0.697 113.613 114.554 -0.407 0.000 3.100 128 T HA 0.156 4.506 4.350 0.001 0.000 0.253 128 T C 1.741 176.234 174.700 -0.345 0.000 1.118 128 T CA 0.646 62.380 62.100 -0.609 0.000 1.058 128 T CB -0.037 68.307 68.868 -0.872 0.000 0.953 128 T HN 0.267 nan 8.240 nan 0.000 0.515 129 V N 1.146 120.911 119.914 -0.247 0.000 2.685 129 V HA 0.273 4.393 4.120 0.001 0.000 0.244 129 V C 3.183 179.287 176.094 0.016 0.000 1.054 129 V CA 0.968 63.195 62.300 -0.121 0.000 1.076 129 V CB -0.995 30.712 31.823 -0.194 0.000 0.725 129 V HN 0.603 nan 8.190 nan 0.000 0.467 130 A N 0.604 123.443 122.820 0.031 0.000 1.902 130 A HA -0.211 4.109 4.320 0.001 0.000 0.217 130 A C 2.387 179.970 177.584 -0.001 0.000 1.181 130 A CA 2.663 54.713 52.037 0.020 0.000 0.623 130 A CB -0.935 17.965 19.000 -0.166 0.000 0.818 130 A HN 0.496 nan 8.150 nan 0.000 0.443 131 T N 0.062 114.592 114.554 -0.039 0.000 2.668 131 T HA -0.117 4.233 4.350 0.001 0.000 0.262 131 T C 1.905 176.619 174.700 0.023 0.000 1.045 131 T CA 1.626 63.741 62.100 0.026 0.000 1.152 131 T CB -0.253 68.655 68.868 0.067 0.000 0.864 131 T HN 0.507 nan 8.240 nan 0.000 0.419 132 K N 0.590 120.951 120.400 -0.065 0.000 2.280 132 K HA -0.023 4.298 4.320 0.001 0.000 0.202 132 K C 2.407 178.890 176.600 -0.194 0.000 1.047 132 K CA 1.019 57.154 56.287 -0.254 0.000 0.942 132 K CB -0.245 32.121 32.500 -0.223 0.000 0.739 132 K HN 0.411 nan 8.250 nan 0.000 0.457 133 G N 0.085 108.858 108.800 -0.044 0.000 2.459 133 G HA2 -0.038 3.922 3.960 0.001 0.000 0.213 133 G HA3 -0.038 3.922 3.960 0.001 0.000 0.213 133 G C 1.247 176.175 174.900 0.046 0.000 1.155 133 G CA 0.093 45.207 45.100 0.024 0.000 0.811 133 G HN 0.095 nan 8.290 nan 0.000 0.534 134 L N -0.430 120.827 121.223 0.055 0.000 2.840 134 L HA 0.361 4.701 4.340 0.001 0.000 0.249 134 L C 0.280 177.191 176.870 0.070 0.000 1.119 134 L CA -0.369 54.514 54.840 0.070 0.000 0.930 134 L CB 0.753 42.859 42.059 0.077 0.000 1.295 134 L HN 0.060 nan 8.230 nan 0.000 0.534 135 C N -0.126 119.228 119.300 0.090 0.000 2.401 135 C HA 0.282 4.743 4.460 0.001 0.000 0.356 135 C C 1.429 176.543 174.990 0.207 0.000 1.192 135 C CA -0.636 58.460 59.018 0.129 0.000 2.028 135 C CB 1.988 29.814 27.740 0.145 0.000 2.344 135 C HN 0.300 nan 8.230 nan 0.000 0.525 136 D N 0.180 120.677 120.400 0.161 0.000 2.240 136 D HA -0.011 4.629 4.640 0.001 0.000 0.206 136 D C 0.684 177.051 176.300 0.112 0.000 0.963 136 D CA 1.104 55.194 54.000 0.150 0.000 0.863 136 D CB 0.212 41.047 40.800 0.059 0.000 0.973 136 D HN 0.507 nan 8.370 nan 0.000 0.501 137 S N 0.077 115.825 115.700 0.081 0.000 2.429 137 S HA 0.517 4.987 4.470 0.001 0.000 0.302 137 S C -0.808 173.846 174.600 0.090 0.000 1.115 137 S CA -0.763 57.409 58.200 -0.047 0.000 1.095 137 S CB -0.097 63.075 63.200 -0.047 0.000 0.987 137 S HN 0.095 nan 8.310 nan 0.000 0.474 138 F N 1.135 121.092 119.950 0.012 0.000 2.668 138 F HA 0.756 5.283 4.527 0.000 0.000 0.309 138 F C -0.255 175.527 175.800 -0.030 0.000 1.117 138 F CA -1.029 57.006 58.000 0.059 0.000 0.951 138 F CB 0.736 39.806 39.000 0.117 0.000 1.323 138 F HN 0.356 nan 8.300 nan 0.000 0.451 139 S N -0.306 115.489 115.700 0.157 0.000 2.690 139 S HA 0.693 5.164 4.470 0.001 0.000 0.285 139 S C -0.333 174.302 174.600 0.057 0.000 1.135 139 S CA -0.126 57.932 58.200 -0.237 0.000 1.020 139 S CB 1.185 63.810 63.200 -0.959 0.000 1.159 139 S HN 0.940 nan 8.310 nan 0.000 0.534 140 T N -0.807 113.698 114.554 -0.081 0.000 2.922 140 T HA 0.351 4.702 4.350 0.001 0.000 0.285 140 T C 0.847 175.634 174.700 0.145 0.000 1.005 140 T CA -0.692 61.465 62.100 0.094 0.000 1.061 140 T CB 0.377 69.286 68.868 0.068 0.000 1.007 140 T HN 0.548 nan 8.240 nan 0.000 0.502 141 N N 0.833 119.692 118.700 0.265 0.000 2.149 141 N HA -0.172 4.568 4.740 0.001 0.000 0.188 141 N C 2.205 177.842 175.510 0.211 0.000 1.019 141 N CA 1.030 54.267 53.050 0.311 0.000 0.857 141 N CB -0.294 38.314 38.487 0.200 0.000 0.997 141 N HN 0.811 nan 8.380 nan 0.000 0.426 142 A N 0.913 123.814 122.820 0.135 0.000 1.978 142 A HA -0.226 4.095 4.320 0.001 0.000 0.220 142 A C 1.919 179.544 177.584 0.069 0.000 1.170 142 A CA 1.554 53.646 52.037 0.091 0.000 0.636 142 A CB -0.834 18.207 19.000 0.069 0.000 0.810 142 A HN 0.464 nan 8.150 nan 0.000 0.448 143 H N -2.410 116.629 119.070 -0.051 0.000 2.357 143 H HA -0.128 4.428 4.556 0.001 0.000 0.301 143 H C 1.733 177.013 175.328 -0.080 0.000 1.082 143 H CA 2.038 58.013 56.048 -0.123 0.000 1.342 143 H CB -0.194 29.411 29.762 -0.262 0.000 1.389 143 H HN 0.498 nan 8.280 nan 0.000 0.511 144 Y N -0.000 120.398 120.300 0.164 0.000 2.263 144 Y HA 0.010 4.561 4.550 0.001 0.000 0.292 144 Y C 2.722 178.633 175.900 0.018 0.000 1.130 144 Y CA 0.938 59.099 58.100 0.102 0.000 1.179 144 Y CB -0.770 37.759 38.460 0.114 0.000 0.998 144 Y HN 0.411 nan 8.280 nan 0.000 0.532 145 A N 0.123 123.049 122.820 0.177 0.000 1.898 145 A HA -0.215 4.105 4.320 0.001 0.000 0.216 145 A C 2.284 179.892 177.584 0.041 0.000 1.181 145 A CA 1.825 53.923 52.037 0.103 0.000 0.620 145 A CB -0.609 18.446 19.000 0.092 0.000 0.819 145 A HN 0.415 nan 8.150 nan 0.000 0.442 146 K N -0.149 120.240 120.400 -0.018 0.000 2.002 146 K HA -0.121 4.199 4.320 0.001 0.000 0.209 146 K C 1.791 178.331 176.600 -0.099 0.000 1.048 146 K CA 1.892 58.134 56.287 -0.074 0.000 0.930 146 K CB -0.335 32.083 32.500 -0.136 0.000 0.714 146 K HN 0.215 nan 8.250 nan 0.000 0.438 147 V N 0.736 120.566 119.914 -0.141 0.000 2.343 147 V HA -0.162 3.958 4.120 0.001 0.000 0.247 147 V C 2.421 178.474 176.094 -0.068 0.000 1.051 147 V CA 2.101 64.318 62.300 -0.139 0.000 1.036 147 V CB -0.893 30.871 31.823 -0.098 0.000 0.654 147 V HN 0.632 nan 8.190 nan 0.000 0.451 148 G N -1.008 107.798 108.800 0.011 0.000 2.534 148 G HA2 0.253 4.214 3.960 0.001 0.000 0.217 148 G HA3 0.253 4.214 3.960 0.001 0.000 0.217 148 G C 1.318 176.333 174.900 0.191 0.000 1.128 148 G CA 0.908 46.072 45.100 0.107 0.000 0.784 148 G HN 1.035 nan 8.290 nan 0.000 0.542 149 G N -1.474 107.378 108.800 0.087 0.000 2.176 149 G HA2 -0.119 3.842 3.960 0.001 0.000 0.232 149 G HA3 -0.119 3.842 3.960 0.001 0.000 0.232 149 G C 0.471 175.404 174.900 0.054 0.000 0.986 149 G CA 0.669 45.810 45.100 0.068 0.000 0.643 149 G HN 1.483 nan 8.290 nan 0.000 0.522 150 V N -1.936 118.016 119.914 0.063 0.000 2.966 150 V HA 0.856 4.976 4.120 0.001 0.000 0.317 150 V C 0.850 176.970 176.094 0.043 0.000 1.070 150 V CA -1.357 60.973 62.300 0.049 0.000 1.008 150 V CB 1.216 33.071 31.823 0.054 0.000 1.070 150 V HN 0.366 nan 8.190 nan 0.000 0.457 151 R N 0.889 121.412 120.500 0.038 0.000 2.694 151 R HA 0.183 4.524 4.340 0.001 0.000 0.268 151 R C 1.395 177.737 176.300 0.069 0.000 1.061 151 R CA 0.472 56.602 56.100 0.050 0.000 1.133 151 R CB 0.397 30.730 30.300 0.055 0.000 1.020 151 R HN 1.024 nan 8.270 nan 0.000 0.475 152 C N 2.199 121.550 119.300 0.084 0.000 2.413 152 C HA -0.175 4.285 4.460 0.001 0.000 0.277 152 C C 2.431 177.505 174.990 0.140 0.000 1.228 152 C CA 1.302 60.381 59.018 0.101 0.000 1.731 152 C CB -1.073 26.720 27.740 0.089 0.000 2.042 152 C HN 0.905 nan 8.230 nan 0.000 0.468 153 H N 0.025 119.112 119.070 0.029 0.000 2.319 153 H HA -0.172 4.384 4.556 0.001 0.000 0.297 153 H C 2.249 177.587 175.328 0.017 0.000 1.097 153 H CA 2.121 58.182 56.048 0.022 0.000 1.285 153 H CB -0.269 29.503 29.762 0.016 0.000 1.368 153 H HN 0.638 nan 8.280 nan 0.000 0.495 154 E N 0.078 120.251 120.200 -0.046 0.000 2.065 154 E HA -0.233 4.117 4.350 0.001 0.000 0.201 154 E C 2.336 178.906 176.600 -0.050 0.000 1.016 154 E CA 1.416 57.753 56.400 -0.105 0.000 0.818 154 E CB -0.146 29.530 29.700 -0.040 0.000 0.749 154 E HN 0.344 nan 8.360 nan 0.000 0.453 155 L N 1.512 122.746 121.223 0.018 0.000 2.093 155 L HA -0.154 4.186 4.340 0.001 0.000 0.208 155 L C 1.456 178.347 176.870 0.036 0.000 1.085 155 L CA 1.756 56.616 54.840 0.033 0.000 0.755 155 L CB -0.403 41.699 42.059 0.071 0.000 0.904 155 L HN 0.067 nan 8.230 nan 0.000 0.435 156 N N 0.044 118.788 118.700 0.074 0.000 2.043 156 N HA -0.216 4.524 4.740 0.001 0.000 0.193 156 N C 1.916 177.461 175.510 0.059 0.000 1.037 156 N CA 2.080 55.185 53.050 0.093 0.000 0.851 156 N CB -0.431 38.153 38.487 0.161 0.000 1.027 156 N HN 0.601 nan 8.380 nan 0.000 0.422 157 I N -1.537 119.051 120.570 0.030 0.000 2.546 157 I HA -0.036 4.134 4.170 0.001 0.000 0.255 157 I C 1.828 177.906 176.117 -0.064 0.000 1.163 157 I CA 0.956 62.244 61.300 -0.019 0.000 1.457 157 I CB -0.213 37.743 38.000 -0.073 0.000 1.092 157 I HN 0.044 nan 8.210 nan 0.000 0.434 158 L N 1.508 122.685 121.223 -0.077 0.000 2.217 158 L HA -0.082 4.258 4.340 0.001 0.000 0.211 158 L C 2.532 179.388 176.870 -0.023 0.000 1.107 158 L CA 1.716 56.492 54.840 -0.107 0.000 0.783 158 L CB -0.803 41.204 42.059 -0.086 0.000 0.919 158 L HN 0.364 nan 8.230 nan 0.000 0.442 159 E N -1.106 119.091 120.200 -0.006 0.000 2.076 159 E HA -0.212 4.139 4.350 0.001 0.000 0.190 159 E C 1.820 178.435 176.600 0.024 0.000 0.979 159 E CA 0.738 57.140 56.400 0.004 0.000 0.807 159 E CB 0.006 29.706 29.700 0.001 0.000 0.761 159 E HN 0.470 nan 8.360 nan 0.000 0.454 160 N N 1.438 120.144 118.700 0.009 0.000 2.142 160 N HA -0.189 4.551 4.740 0.001 0.000 0.186 160 N C 1.451 176.932 175.510 -0.049 0.000 1.023 160 N CA 1.814 54.859 53.050 -0.009 0.000 0.852 160 N CB -0.371 38.123 38.487 0.013 0.000 0.998 160 N HN 0.186 nan 8.380 nan 0.000 0.424 161 D N -0.883 119.491 120.400 -0.043 0.000 2.120 161 D HA -0.216 4.424 4.640 0.001 0.000 0.191 161 D C 1.807 178.073 176.300 -0.058 0.000 0.994 161 D CA 1.568 55.523 54.000 -0.075 0.000 0.838 161 D CB -0.464 40.268 40.800 -0.115 0.000 0.976 161 D HN 0.253 nan 8.370 nan 0.000 0.447 162 F N 0.627 120.537 119.950 -0.067 0.000 2.085 162 F HA -0.240 4.287 4.527 0.000 0.000 0.299 162 F C 2.028 177.656 175.800 -0.287 0.000 1.096 162 F CA 1.554 59.483 58.000 -0.119 0.000 1.227 162 F CB -0.296 38.654 39.000 -0.083 0.000 0.983 162 F HN 0.070 nan 8.300 nan 0.000 0.482 163 L N -0.248 120.887 121.223 -0.147 0.000 2.131 163 L HA -0.233 4.107 4.340 0.001 0.000 0.210 163 L C 2.400 178.829 176.870 -0.736 0.000 1.092 163 L CA 1.436 55.952 54.840 -0.541 0.000 0.759 163 L CB -0.596 41.079 42.059 -0.641 0.000 0.903 163 L HN 0.146 nan 8.230 nan 0.000 0.435 164 K N -0.186 119.948 120.400 -0.442 0.000 2.062 164 K HA -0.076 4.245 4.320 0.001 0.000 0.205 164 K C 2.112 178.524 176.600 -0.313 0.000 1.051 164 K CA 0.896 56.998 56.287 -0.309 0.000 0.941 164 K CB -0.017 32.373 32.500 -0.183 0.000 0.719 164 K HN 0.301 nan 8.250 nan 0.000 0.440 165 R N 0.242 120.501 120.500 -0.401 0.000 2.236 165 R HA 0.005 4.345 4.340 0.001 0.000 0.208 165 R C 1.651 177.696 176.300 -0.424 0.000 1.036 165 R CA 0.611 56.452 56.100 -0.432 0.000 1.001 165 R CB 0.175 30.113 30.300 -0.603 0.000 0.896 165 R HN -0.002 nan 8.270 nan 0.000 0.464 166 V N 0.567 120.167 119.914 -0.523 0.000 3.605 166 V HA 0.023 4.143 4.120 0.001 0.000 0.284 166 V C 0.614 176.530 176.094 -0.295 0.000 1.386 166 V CA 0.005 61.994 62.300 -0.518 0.000 1.053 166 V CB -0.372 30.894 31.823 -0.927 0.000 0.857 166 V HN 0.464 nan 8.190 nan 0.000 0.436 167 N N 0.478 119.020 118.700 -0.264 0.000 2.735 167 N HA -0.297 4.443 4.740 0.001 0.000 0.248 167 N C 0.072 175.640 175.510 0.097 0.000 1.083 167 N CA 0.791 53.800 53.050 -0.068 0.000 0.703 167 N CB -0.692 37.788 38.487 -0.012 0.000 1.005 167 N HN 0.611 nan 8.380 nan 0.000 0.550 168 Y N -2.973 117.278 120.300 -0.082 0.000 4.851 168 Y HA -0.300 4.251 4.550 0.000 0.000 0.235 168 Y C 0.757 176.654 175.900 -0.005 0.000 0.998 168 Y CA 1.232 59.314 58.100 -0.030 0.000 1.980 168 Y CB -1.491 36.965 38.460 -0.007 0.000 1.561 168 Y HN 0.305 nan 8.280 nan 0.000 0.585 169 R N 2.055 122.598 120.500 0.072 0.000 3.247 169 R HA 0.231 4.571 4.340 0.001 0.000 0.212 169 R C 1.358 177.718 176.300 0.101 0.000 1.604 169 R CA 0.706 56.858 56.100 0.087 0.000 1.279 169 R CB -0.514 29.823 30.300 0.060 0.000 1.277 169 R HN 0.676 nan 8.270 nan 0.000 0.669 170 I N -2.085 118.587 120.570 0.170 0.000 3.941 170 I HA 0.194 4.364 4.170 0.001 0.000 0.321 170 I C 0.311 176.679 176.117 0.417 0.000 1.284 170 I CA -0.082 61.385 61.300 0.279 0.000 1.226 170 I CB 0.441 38.609 38.000 0.280 0.000 1.045 170 I HN 0.115 nan 8.210 nan 0.000 0.420 171 I N 5.580 126.314 120.570 0.273 0.000 2.436 171 I HA 0.205 4.375 4.170 0.001 0.000 0.289 171 I C -2.091 174.125 176.117 0.165 0.000 1.083 171 I CA -1.658 59.769 61.300 0.210 0.000 1.372 171 I CB 0.354 38.445 38.000 0.152 0.000 1.408 171 I HN -0.019 nan 8.210 nan 0.000 0.516 172 P HA 0.229 nan 4.420 nan 0.000 0.274 172 P C -0.630 176.529 177.300 -0.236 0.000 1.291 172 P CA -0.076 62.887 63.100 -0.228 0.000 0.815 172 P CB 0.529 31.902 31.700 -0.545 0.000 0.897 173 R N 2.237 122.623 120.500 -0.190 0.000 2.774 173 R HA 0.198 4.538 4.340 0.001 0.000 0.272 173 R C 0.785 177.062 176.300 -0.038 0.000 1.000 173 R CA -0.750 55.179 56.100 -0.284 0.000 0.906 173 R CB 1.555 31.575 30.300 -0.467 0.000 1.227 173 R HN 0.179 nan 8.270 nan 0.000 0.468 174 D N 0.792 121.189 120.400 -0.006 0.000 2.154 174 D HA -0.196 4.444 4.640 0.001 0.000 0.190 174 D C 0.873 177.288 176.300 0.192 0.000 1.003 174 D CA 1.921 55.963 54.000 0.071 0.000 0.849 174 D CB 0.059 40.839 40.800 -0.035 0.000 0.942 174 D HN 0.566 nan 8.370 nan 0.000 0.446 175 H N -1.005 118.200 119.070 0.226 0.000 2.526 175 H HA 0.097 4.653 4.556 0.001 0.000 0.274 175 H C 1.459 176.872 175.328 0.143 0.000 0.999 175 H CA -0.397 55.707 56.048 0.093 0.000 1.157 175 H CB 0.376 30.058 29.762 -0.132 0.000 1.407 175 H HN 0.007 nan 8.280 nan 0.000 0.568 176 N N 1.640 120.520 118.700 0.300 0.000 2.018 176 N HA -0.175 4.566 4.740 0.001 0.000 0.196 176 N C 1.662 177.297 175.510 0.208 0.000 1.043 176 N CA 1.594 54.793 53.050 0.247 0.000 0.856 176 N CB -0.146 38.494 38.487 0.255 0.000 1.042 176 N HN 0.271 nan 8.380 nan 0.000 0.423 177 I N -0.288 120.424 120.570 0.237 0.000 2.113 177 I HA -0.364 3.806 4.170 0.001 0.000 0.242 177 I C 2.100 178.276 176.117 0.098 0.000 1.064 177 I CA 1.611 63.004 61.300 0.156 0.000 1.320 177 I CB -1.036 37.070 38.000 0.177 0.000 1.028 177 I HN 0.268 nan 8.210 nan 0.000 0.406 178 T N 1.443 116.057 114.554 0.101 0.000 2.652 178 T HA -0.164 4.186 4.350 0.001 0.000 0.267 178 T C 1.973 176.691 174.700 0.031 0.000 1.039 178 T CA 1.468 63.594 62.100 0.043 0.000 1.153 178 T CB -0.372 68.495 68.868 -0.002 0.000 0.863 178 T HN 0.237 nan 8.240 nan 0.000 0.428 179 L N 0.228 121.484 121.223 0.055 0.000 2.083 179 L HA -0.108 4.232 4.340 0.001 0.000 0.209 179 L C 2.924 179.821 176.870 0.044 0.000 1.083 179 L CA 0.800 55.670 54.840 0.049 0.000 0.752 179 L CB -0.526 41.584 42.059 0.084 0.000 0.899 179 L HN 0.442 nan 8.230 nan 0.000 0.433 180 C N -1.136 118.193 119.300 0.049 0.000 2.453 180 C HA -0.162 4.298 4.460 0.001 0.000 0.277 180 C C 3.251 178.244 174.990 0.006 0.000 1.262 180 C CA 1.402 60.432 59.018 0.019 0.000 1.718 180 C CB -0.412 27.329 27.740 0.002 0.000 2.031 180 C HN 0.511 nan 8.230 nan 0.000 0.480 181 S N 0.176 115.883 115.700 0.013 0.000 2.374 181 S HA -0.140 4.330 4.470 0.001 0.000 0.227 181 S C 1.557 176.166 174.600 0.014 0.000 1.037 181 S CA 1.963 60.170 58.200 0.012 0.000 1.024 181 S CB -0.384 62.825 63.200 0.016 0.000 0.861 181 S HN 0.662 nan 8.310 nan 0.000 0.456 182 I N 0.912 121.489 120.570 0.012 0.000 2.252 182 I HA -0.137 4.033 4.170 0.001 0.000 0.245 182 I C 2.113 178.239 176.117 0.016 0.000 1.102 182 I CA 1.192 62.498 61.300 0.011 0.000 1.385 182 I CB -0.293 37.707 38.000 0.001 0.000 1.064 182 I HN 0.290 nan 8.210 nan 0.000 0.414 183 E N 0.273 120.483 120.200 0.016 0.000 2.516 183 E HA -0.124 4.226 4.350 0.001 0.000 0.199 183 E C 0.792 177.400 176.600 0.012 0.000 1.069 183 E CA -0.053 56.357 56.400 0.017 0.000 0.876 183 E CB 0.080 29.794 29.700 0.022 0.000 0.843 183 E HN 0.337 nan 8.360 nan 0.000 0.530 184 Q N 1.422 121.228 119.800 0.010 0.000 2.584 184 Q HA -0.005 4.335 4.340 0.001 0.000 0.235 184 Q C -0.626 175.383 176.000 0.015 0.000 1.079 184 Q CA 0.499 56.307 55.803 0.007 0.000 0.977 184 Q CB 0.561 29.308 28.738 0.014 0.000 1.293 184 Q HN -0.084 nan 8.270 nan 0.000 0.553 185 K N 2.366 122.773 120.400 0.012 0.000 2.349 185 K HA 0.165 4.485 4.320 0.001 0.000 0.288 185 K C -0.609 176.004 176.600 0.022 0.000 1.058 185 K CA -0.338 55.957 56.287 0.013 0.000 0.953 185 K CB 0.561 33.064 32.500 0.005 0.000 0.997 185 K HN 0.292 nan 8.250 nan 0.000 0.477 186 Q N 2.869 122.685 119.800 0.027 0.000 2.271 186 Q HA 0.190 4.530 4.340 0.001 0.000 0.258 186 Q C -0.565 175.445 176.000 0.016 0.000 0.936 186 Q CA -0.578 55.255 55.803 0.050 0.000 0.909 186 Q CB 1.620 30.402 28.738 0.074 0.000 1.253 186 Q HN 0.418 nan 8.270 nan 0.000 0.440 187 K N 1.477 121.871 120.400 -0.010 0.000 2.401 187 K HA 0.051 4.371 4.320 0.001 0.000 0.278 187 K C 0.098 176.580 176.600 -0.196 0.000 1.018 187 K CA -0.118 56.062 56.287 -0.178 0.000 0.981 187 K CB 0.419 32.692 32.500 -0.378 0.000 0.933 187 K HN 0.164 nan 8.250 nan 0.000 0.477 188 K N 3.458 123.738 120.400 -0.200 0.000 2.312 188 K HA 0.170 4.490 4.320 0.001 0.000 0.287 188 K C -1.214 175.251 176.600 -0.224 0.000 1.062 188 K CA 0.124 56.351 56.287 -0.100 0.000 0.934 188 K CB 0.156 32.623 32.500 -0.056 0.000 1.027 188 K HN 0.255 nan 8.250 nan 0.000 0.478 189 F N 2.838 122.786 119.950 -0.002 0.000 2.450 189 F HA 0.240 4.768 4.527 0.001 0.000 0.328 189 F C 1.518 177.317 175.800 -0.003 0.000 1.068 189 F CA -0.821 57.178 58.000 -0.003 0.000 1.007 189 F CB 0.977 39.975 39.000 -0.003 0.000 1.251 189 F HN 0.205 nan 8.300 nan 0.000 0.492 190 V N 1.437 121.469 119.914 0.195 0.000 2.323 190 V HA -0.136 3.984 4.120 0.001 0.000 0.244 190 V C 0.665 176.817 176.094 0.097 0.000 1.041 190 V CA 1.174 63.538 62.300 0.106 0.000 1.025 190 V CB -0.337 31.532 31.823 0.077 0.000 0.656 190 V HN 0.326 nan 8.190 nan 0.000 0.451 191 I N 1.200 121.835 120.570 0.108 0.000 2.312 191 I HA 0.331 4.501 4.170 0.001 0.000 0.290 191 I C -0.531 175.609 176.117 0.039 0.000 1.008 191 I CA -0.832 60.499 61.300 0.051 0.000 1.226 191 I CB 0.779 38.789 38.000 0.017 0.000 1.371 191 I HN 0.197 nan 8.210 nan 0.000 0.468 192 D N 6.973 127.390 120.400 0.029 0.000 2.425 192 D HA 0.060 4.700 4.640 0.001 0.000 0.247 192 D C 0.322 176.585 176.300 -0.062 0.000 1.147 192 D CA 0.153 54.160 54.000 0.011 0.000 0.879 192 D CB 1.108 41.919 40.800 0.019 0.000 1.179 192 D HN 0.313 nan 8.370 nan 0.000 0.456 193 K N 2.755 123.077 120.400 -0.130 0.000 2.316 193 K HA 0.275 4.595 4.320 0.001 0.000 0.289 193 K C -0.143 176.396 176.600 -0.102 0.000 1.070 193 K CA -0.088 56.093 56.287 -0.176 0.000 0.928 193 K CB 0.575 32.892 32.500 -0.306 0.000 1.039 193 K HN 0.376 nan 8.250 nan 0.000 0.480 206 Y N 2.718 123.045 120.300 0.044 0.000 2.625 206 Y HA 0.305 4.855 4.550 0.000 0.000 0.285 206 Y C 0.792 176.701 175.900 0.015 0.000 1.168 206 Y CA -0.142 57.962 58.100 0.006 0.000 1.250 206 Y CB 0.608 39.050 38.460 -0.031 0.000 1.130 206 Y HN 0.463 nan 8.280 nan 0.000 0.526 207 V N 1.318 121.316 119.914 0.140 0.000 2.872 207 V HA -0.098 4.022 4.120 0.001 0.000 0.307 207 V C 0.869 177.011 176.094 0.080 0.000 1.072 207 V CA 0.168 62.527 62.300 0.099 0.000 1.148 207 V CB 0.480 32.345 31.823 0.070 0.000 0.954 207 V HN 0.638 nan 8.190 nan 0.000 0.490 208 N N 0.100 118.842 118.700 0.070 0.000 2.946 208 N HA -0.213 4.527 4.740 0.001 0.000 0.223 208 N C 0.582 176.128 175.510 0.060 0.000 0.850 208 N CA 1.645 54.729 53.050 0.056 0.000 1.057 208 N CB -0.890 37.624 38.487 0.045 0.000 1.020 208 N HN 0.783 nan 8.380 nan 0.000 0.616 209 R N 3.008 123.554 120.500 0.076 0.000 2.484 209 R HA 0.159 4.499 4.340 0.001 0.000 0.293 209 R C -2.062 174.285 176.300 0.078 0.000 1.023 209 R CA -0.854 55.293 56.100 0.077 0.000 1.037 209 R CB 0.380 30.744 30.300 0.107 0.000 0.951 209 R HN 0.117 nan 8.270 nan 0.000 0.418 210 P HA -0.056 nan 4.420 nan 0.000 0.266 210 P C -0.859 176.485 177.300 0.074 0.000 1.195 210 P CA 0.237 63.374 63.100 0.061 0.000 0.768 210 P CB 0.411 32.143 31.700 0.054 0.000 0.838 211 K N 1.061 121.504 120.400 0.073 0.000 2.960 211 K HA -0.233 4.087 4.320 0.001 0.000 0.259 211 K C 0.497 177.189 176.600 0.154 0.000 1.025 211 K CA 0.889 57.231 56.287 0.092 0.000 0.756 211 K CB -2.137 30.419 32.500 0.093 0.000 1.221 211 K HN 0.596 nan 8.250 nan 0.000 0.483 212 S N -1.529 114.247 115.700 0.126 0.000 3.473 212 S HA -0.239 4.232 4.470 0.001 0.000 0.339 212 S C 0.970 175.545 174.600 -0.042 0.000 1.148 212 S CA 1.879 60.153 58.200 0.124 0.000 0.969 212 S CB -1.496 61.811 63.200 0.179 0.000 0.936 212 S HN 1.513 nan 8.310 nan 0.000 0.530 213 G N -0.772 108.018 108.800 -0.017 0.000 2.143 213 G HA2 -0.319 3.641 3.960 0.001 0.000 0.249 213 G HA3 -0.319 3.641 3.960 0.001 0.000 0.249 213 G C -0.168 174.527 174.900 -0.342 0.000 0.981 213 G CA 0.384 45.389 45.100 -0.160 0.000 0.665 213 G HN 0.864 nan 8.290 nan 0.000 0.528 214 Y N 1.280 121.515 120.300 -0.108 0.000 2.832 214 Y HA 0.388 4.938 4.550 0.000 0.000 0.372 214 Y C 1.331 177.219 175.900 -0.019 0.000 1.238 214 Y CA -0.561 57.491 58.100 -0.079 0.000 1.713 214 Y CB 0.068 38.482 38.460 -0.077 0.000 1.809 214 Y HN 0.220 nan 8.280 nan 0.000 0.472 215 N N -0.643 118.096 118.700 0.065 0.000 2.171 215 N HA 0.046 4.786 4.740 0.001 0.000 0.212 215 N C 1.341 176.896 175.510 0.076 0.000 1.184 215 N CA 0.272 53.373 53.050 0.085 0.000 0.888 215 N CB 0.882 39.413 38.487 0.072 0.000 1.038 215 N HN 0.300 nan 8.380 nan 0.000 0.517 216 V N 1.508 121.434 119.914 0.019 0.000 2.270 216 V HA -0.147 3.974 4.120 0.001 0.000 0.245 216 V C 2.387 178.501 176.094 0.034 0.000 1.043 216 V CA 1.331 63.628 62.300 -0.004 0.000 1.014 216 V CB -0.438 31.230 31.823 -0.259 0.000 0.645 216 V HN 0.206 nan 8.190 nan 0.000 0.447 217 L N 0.177 121.351 121.223 -0.083 0.000 2.141 217 L HA -0.171 4.169 4.340 0.001 0.000 0.209 217 L C 2.260 178.994 176.870 -0.225 0.000 1.094 217 L CA 1.583 56.291 54.840 -0.221 0.000 0.763 217 L CB -0.910 40.972 42.059 -0.295 0.000 0.908 217 L HN 0.375 nan 8.230 nan 0.000 0.437 218 D N 0.116 120.534 120.400 0.030 0.000 2.097 218 D HA -0.187 4.453 4.640 0.001 0.000 0.197 218 D C 2.105 178.509 176.300 0.173 0.000 0.984 218 D CA 0.918 55.029 54.000 0.185 0.000 0.826 218 D CB -0.133 40.828 40.800 0.268 0.000 0.973 218 D HN 0.138 nan 8.370 nan 0.000 0.460 219 K N -0.294 120.195 120.400 0.149 0.000 2.074 219 K HA -0.200 4.120 4.320 0.001 0.000 0.209 219 K C 1.971 178.617 176.600 0.076 0.000 1.048 219 K CA 1.229 57.582 56.287 0.111 0.000 0.926 219 K CB -0.228 32.344 32.500 0.119 0.000 0.713 219 K HN 0.269 nan 8.250 nan 0.000 0.444 220 Y N -0.981 119.322 120.300 0.004 0.000 2.200 220 Y HA -0.258 4.292 4.550 0.000 0.000 0.290 220 Y C 2.328 178.242 175.900 0.022 0.000 1.137 220 Y CA 1.464 59.573 58.100 0.015 0.000 1.163 220 Y CB -0.353 38.114 38.460 0.011 0.000 0.988 220 Y HN 0.181 nan 8.280 nan 0.000 0.518 221 Y N 1.349 121.647 120.300 -0.004 0.000 2.097 221 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 221 Y C 2.315 178.220 175.900 0.007 0.000 1.152 221 Y CA 1.570 59.640 58.100 -0.050 0.000 1.136 221 Y CB -0.526 37.858 38.460 -0.128 0.000 0.975 221 Y HN -0.053 nan 8.280 nan 0.000 0.498 222 R N -0.476 119.963 120.500 -0.101 0.000 2.096 222 R HA -0.197 4.144 4.340 0.001 0.000 0.235 222 R C 2.345 178.565 176.300 -0.133 0.000 1.127 222 R CA 1.475 57.471 56.100 -0.173 0.000 0.968 222 R CB -0.350 29.925 30.300 -0.043 0.000 0.861 222 R HN 0.183 nan 8.270 nan 0.000 0.440 223 R N 2.009 122.455 120.500 -0.090 0.000 2.073 223 R HA -0.098 4.243 4.340 0.001 0.000 0.234 223 R C 2.167 178.425 176.300 -0.070 0.000 1.134 223 R CA 1.611 57.656 56.100 -0.092 0.000 0.952 223 R CB -0.591 29.619 30.300 -0.149 0.000 0.850 223 R HN 0.430 nan 8.270 nan 0.000 0.433 224 I N -2.137 118.403 120.570 -0.051 0.000 2.546 224 I HA -0.051 4.119 4.170 0.001 0.000 0.255 224 I C 1.350 177.441 176.117 -0.043 0.000 1.163 224 I CA 0.905 62.195 61.300 -0.017 0.000 1.457 224 I CB -0.178 37.846 38.000 0.042 0.000 1.092 224 I HN -0.122 nan 8.210 nan 0.000 0.434 225 V N 1.305 121.150 119.914 -0.115 0.000 2.719 225 V HA -0.186 3.934 4.120 0.001 0.000 0.252 225 V C 2.660 178.729 176.094 -0.042 0.000 1.065 225 V CA 1.970 64.208 62.300 -0.102 0.000 1.086 225 V CB -0.784 30.905 31.823 -0.223 0.000 0.700 225 V HN 0.594 nan 8.190 nan 0.000 0.467 226 Q N -0.103 119.665 119.800 -0.054 0.000 2.096 226 Q HA -0.072 4.268 4.340 0.001 0.000 0.197 226 Q C 2.107 178.101 176.000 -0.011 0.000 0.964 226 Q CA 1.358 57.143 55.803 -0.029 0.000 0.838 226 Q CB 0.107 28.820 28.738 -0.041 0.000 0.906 226 Q HN 0.600 nan 8.270 nan 0.000 0.444 227 L N 0.361 121.576 121.223 -0.013 0.000 2.046 227 L HA -0.017 4.323 4.340 0.001 0.000 0.203 227 L C 2.274 179.155 176.870 0.019 0.000 1.111 227 L CA 0.936 55.775 54.840 -0.001 0.000 0.769 227 L CB -0.578 41.476 42.059 -0.008 0.000 0.914 227 L HN 0.167 nan 8.230 nan 0.000 0.448 228 V N -2.298 117.634 119.914 0.029 0.000 3.620 228 V HA 0.231 4.351 4.120 0.001 0.000 0.286 228 V C 1.844 177.997 176.094 0.098 0.000 1.288 228 V CA 0.607 62.939 62.300 0.055 0.000 1.178 228 V CB -0.847 31.011 31.823 0.057 0.000 0.986 228 V HN 0.433 nan 8.190 nan 0.000 0.431 229 G N 0.773 109.628 108.800 0.092 0.000 2.418 229 G HA2 -0.135 3.825 3.960 0.001 0.000 0.217 229 G HA3 -0.135 3.825 3.960 0.001 0.000 0.217 229 G C 1.021 176.054 174.900 0.220 0.000 1.158 229 G CA 0.914 46.110 45.100 0.160 0.000 0.771 229 G HN 0.560 nan 8.290 nan 0.000 0.545 230 S N -1.266 114.523 115.700 0.148 0.000 2.633 230 S HA 0.264 4.735 4.470 0.001 0.000 0.257 230 S C 0.706 175.442 174.600 0.227 0.000 1.265 230 S CA -0.577 57.716 58.200 0.154 0.000 0.980 230 S CB 0.541 63.803 63.200 0.105 0.000 1.017 230 S HN 0.247 nan 8.310 nan 0.000 0.577 231 F N 0.918 120.883 119.950 0.025 0.000 2.789 231 F HA 0.162 4.689 4.527 0.001 0.000 0.300 231 F C 0.242 176.052 175.800 0.016 0.000 1.132 231 F CA -0.231 57.779 58.000 0.017 0.000 1.404 231 F CB 0.264 39.261 39.000 -0.005 0.000 1.114 231 F HN 0.350 nan 8.300 nan 0.000 0.584 232 N N 1.470 120.166 118.700 -0.006 0.000 2.767 232 N HA 0.316 5.056 4.740 0.001 0.000 0.238 232 N C 0.221 175.689 175.510 -0.070 0.000 1.083 232 N CA 0.396 53.393 53.050 -0.088 0.000 0.964 232 N CB 1.328 39.800 38.487 -0.024 0.000 1.252 232 N HN 0.287 nan 8.380 nan 0.000 0.512 233 A N -0.054 122.696 122.820 -0.117 0.000 1.786 233 A HA 0.455 4.776 4.320 0.001 0.000 0.208 233 A C 1.124 178.659 177.584 -0.081 0.000 1.787 233 A CA 0.337 52.333 52.037 -0.067 0.000 1.125 233 A CB 0.513 19.497 19.000 -0.026 0.000 1.082 233 A HN 0.363 nan 8.150 nan 0.000 0.534 234 S N -2.113 113.515 115.700 -0.121 0.000 2.835 234 S HA 0.017 4.487 4.470 0.001 0.000 0.085 234 S C -2.490 172.051 174.600 -0.099 0.000 0.622 234 S CA 0.397 58.538 58.200 -0.099 0.000 1.515 234 S CB -0.416 62.754 63.200 -0.051 0.000 0.919 234 S HN 0.393 nan 8.310 nan 0.000 0.278 235 P HA 0.499 nan 4.420 nan 0.000 0.209 235 P C -0.648 176.601 177.300 -0.084 0.000 1.843 235 P CA 0.045 63.120 63.100 -0.042 0.000 0.985 235 P CB -0.121 31.592 31.700 0.020 0.000 1.904 236 D N 1.145 121.426 120.400 -0.199 0.000 2.104 236 D HA -0.231 4.409 4.640 0.001 0.000 0.194 236 D C 1.867 178.217 176.300 0.083 0.000 0.994 236 D CA 1.460 55.270 54.000 -0.316 0.000 0.830 236 D CB -0.082 40.406 40.800 -0.519 0.000 0.959 236 D HN 0.131 nan 8.370 nan 0.000 0.452 237 K N 0.964 121.386 120.400 0.036 0.000 2.144 237 K HA -0.205 4.115 4.320 0.001 0.000 0.209 237 K C 1.733 178.356 176.600 0.039 0.000 1.047 237 K CA 1.652 57.976 56.287 0.063 0.000 0.927 237 K CB -0.492 32.034 32.500 0.044 0.000 0.716 237 K HN 0.025 nan 8.250 nan 0.000 0.454 238 S N -0.478 115.201 115.700 -0.034 0.000 2.349 238 S HA -0.075 4.396 4.470 0.001 0.000 0.216 238 S C 0.591 175.065 174.600 -0.210 0.000 1.033 238 S CA 1.334 59.393 58.200 -0.235 0.000 1.021 238 S CB -0.186 62.695 63.200 -0.532 0.000 0.968 238 S HN 0.332 nan 8.310 nan 0.000 0.426 239 R N 0.793 121.230 120.500 -0.105 0.000 2.510 239 R HA 0.292 4.632 4.340 0.001 0.000 0.294 239 R C -1.432 174.884 176.300 0.026 0.000 1.056 239 R CA -0.175 55.897 56.100 -0.046 0.000 0.918 239 R CB 0.942 31.198 30.300 -0.074 0.000 1.187 239 R HN -0.020 nan 8.270 nan 0.000 0.437 240 K N 3.982 124.316 120.400 -0.110 0.000 2.083 240 K HA 0.214 4.534 4.320 0.001 0.000 0.246 240 K C -0.974 175.349 176.600 -0.461 0.000 1.160 240 K CA -0.071 55.932 56.287 -0.473 0.000 1.060 240 K CB 0.010 32.252 32.500 -0.430 0.000 1.417 240 K HN 0.403 nan 8.250 nan 0.000 0.329 241 V N -0.398 119.276 119.914 -0.400 0.000 2.969 241 V HA 0.350 4.470 4.120 0.001 0.000 0.304 241 V C -1.001 174.915 176.094 -0.298 0.000 1.192 241 V CA -1.361 60.710 62.300 -0.382 0.000 0.962 241 V CB 2.019 33.545 31.823 -0.494 0.000 1.045 241 V HN 0.277 nan 8.190 nan 0.000 0.428 242 D N 2.040 122.265 120.400 -0.291 0.000 2.198 242 D HA 0.529 5.170 4.640 0.001 0.000 0.245 242 D C -1.191 174.967 176.300 -0.236 0.000 1.079 242 D CA 0.212 54.130 54.000 -0.137 0.000 0.854 242 D CB 1.797 42.556 40.800 -0.069 0.000 1.148 242 D HN 0.652 nan 8.370 nan 0.000 0.456 243 Y N 0.569 120.890 120.300 0.035 0.000 2.335 243 Y HA 0.376 4.926 4.550 0.000 0.000 0.338 243 Y C 0.273 176.181 175.900 0.014 0.000 0.977 243 Y CA -0.776 57.342 58.100 0.030 0.000 1.114 243 Y CB 1.567 40.052 38.460 0.043 0.000 1.182 243 Y HN 0.029 nan 8.280 nan 0.000 0.463 244 V N 4.456 124.470 119.914 0.168 0.000 2.881 244 V HA 0.511 4.632 4.120 0.001 0.000 0.316 244 V C -0.975 175.167 176.094 0.081 0.000 1.070 244 V CA -1.031 61.324 62.300 0.091 0.000 0.976 244 V CB 2.213 34.069 31.823 0.055 0.000 1.038 244 V HN 0.526 nan 8.190 nan 0.000 0.446 245 L N 3.918 125.163 121.223 0.037 0.000 2.491 245 L HA 0.619 4.959 4.340 0.001 0.000 0.267 245 L C -2.532 174.353 176.870 0.025 0.000 0.971 245 L CA -1.204 53.648 54.840 0.020 0.000 0.857 245 L CB 1.886 43.913 42.059 -0.053 0.000 1.226 245 L HN 0.481 nan 8.230 nan 0.000 0.408 246 P HA 0.045 nan 4.420 nan 0.000 0.261 246 P C -2.410 174.906 177.300 0.027 0.000 1.158 246 P CA -0.447 62.673 63.100 0.034 0.000 0.758 246 P CB -0.243 31.483 31.700 0.042 0.000 0.763 247 P HA 0.201 nan 4.420 nan 0.000 0.237 247 P C -1.484 175.828 177.300 0.020 0.000 1.788 247 P CA 0.387 63.498 63.100 0.017 0.000 1.061 247 P CB 0.174 31.883 31.700 0.014 0.000 1.967 248 N N 0.000 118.715 118.700 0.025 0.000 1.763 248 N HA 0.000 4.740 4.740 0.001 0.000 0.220 248 N CA 0.000 53.067 53.050 0.029 0.000 0.885 248 N CB 0.000 38.506 38.487 0.031 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667