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 2evu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSLTKRCIA EFIGTFILVF FGAGSAAVTL MIASGGTSPN PFNIGIGLLG DATA SEQUENCE GLGDWVAIGL AFGFAIAASI YALGNISGCH INPAVTIGLW SVKKFPGREV DATA SEQUENCE VPYIIAQLLG AAFGSFIFLQ CAGIGAATVG GLGATAPFPG ISYWQAMLAE DATA SEQUENCE VVGTFLLMIT IMGIAVDERA PKGFAGIIIG LTVAGIITTL GNISGSSLNP DATA SEQUENCE ARTFGPYLND MIFAGTDLWN YYSIYVIGPI VGAVLAALTY QYLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 V N 2.981 122.926 119.914 0.052 0.000 2.607 2 V HA 0.554 4.711 4.120 0.062 0.000 0.289 2 V C 0.505 176.632 176.094 0.055 0.000 1.053 2 V CA -0.135 62.195 62.300 0.050 0.000 0.996 2 V CB 1.271 33.127 31.823 0.055 0.000 0.995 2 V HN 0.593 nan 8.190 nan 0.000 0.476 3 S N 4.799 120.525 115.700 0.043 0.000 2.558 3 S HA 0.084 4.591 4.470 0.062 0.000 0.288 3 S C 1.168 175.808 174.600 0.065 0.000 1.318 3 S CA -0.296 57.930 58.200 0.043 0.000 1.056 3 S CB 0.325 63.542 63.200 0.028 0.000 0.853 3 S HN 0.703 nan 8.310 nan 0.000 0.505 4 L N 2.043 123.310 121.223 0.073 0.000 2.127 4 L HA -0.135 4.243 4.340 0.062 0.000 0.211 4 L C 2.820 179.751 176.870 0.103 0.000 1.089 4 L CA 2.103 57.013 54.840 0.118 0.000 0.757 4 L CB -0.898 41.217 42.059 0.093 0.000 0.899 4 L HN 1.070 nan 8.230 nan 0.000 0.434 5 T N -0.804 113.784 114.554 0.056 0.000 2.777 5 T HA -0.211 4.177 4.350 0.062 0.000 0.266 5 T C 1.858 176.568 174.700 0.017 0.000 1.040 5 T CA 1.466 63.584 62.100 0.030 0.000 1.141 5 T CB 0.053 68.927 68.868 0.010 0.000 0.868 5 T HN 0.335 nan 8.240 nan 0.000 0.444 6 K N -0.117 120.296 120.400 0.022 0.000 2.167 6 K HA 0.104 4.461 4.320 0.062 0.000 0.203 6 K C 2.571 179.180 176.600 0.014 0.000 1.052 6 K CA 0.688 56.983 56.287 0.012 0.000 0.956 6 K CB 0.002 32.511 32.500 0.015 0.000 0.735 6 K HN 0.239 nan 8.250 nan 0.000 0.451 7 R N -0.107 120.418 120.500 0.041 0.000 2.148 7 R HA -0.028 4.349 4.340 0.062 0.000 0.223 7 R C 2.196 178.433 176.300 -0.106 0.000 1.088 7 R CA 0.829 56.944 56.100 0.024 0.000 0.985 7 R CB -0.205 30.196 30.300 0.168 0.000 0.880 7 R HN 0.184 nan 8.270 nan 0.000 0.451 8 C N 0.114 119.392 119.300 -0.036 0.000 2.475 8 C HA 0.086 4.583 4.460 0.062 0.000 0.279 8 C C 2.404 177.381 174.990 -0.023 0.000 1.322 8 C CA 0.203 59.180 59.018 -0.070 0.000 1.734 8 C CB -0.484 27.276 27.740 0.035 0.000 2.005 8 C HN 0.437 nan 8.230 nan 0.000 0.495 9 I N 1.425 121.988 120.570 -0.012 0.000 2.226 9 I HA -0.200 4.007 4.170 0.062 0.000 0.245 9 I C 2.780 178.945 176.117 0.081 0.000 1.100 9 I CA 1.580 62.886 61.300 0.009 0.000 1.374 9 I CB -0.604 37.374 38.000 -0.036 0.000 1.057 9 I HN 0.271 nan 8.210 nan 0.000 0.413 10 A N 0.574 123.403 122.820 0.016 0.000 1.883 10 A HA -0.219 4.138 4.320 0.062 0.000 0.217 10 A C 2.228 179.814 177.584 0.002 0.000 1.186 10 A CA 1.605 53.649 52.037 0.012 0.000 0.624 10 A CB -0.505 18.480 19.000 -0.024 0.000 0.822 10 A HN 0.340 nan 8.150 nan 0.000 0.444 11 E N -0.995 119.141 120.200 -0.108 0.000 2.118 11 E HA -0.194 4.194 4.350 0.062 0.000 0.195 11 E C 1.713 178.333 176.600 0.033 0.000 0.992 11 E CA 1.153 57.467 56.400 -0.143 0.000 0.804 11 E CB -0.480 28.977 29.700 -0.404 0.000 0.741 11 E HN 0.725 nan 8.360 nan 0.000 0.458 12 F N 1.309 121.242 119.950 -0.028 0.000 2.075 12 F HA -0.169 4.397 4.527 0.064 0.000 0.297 12 F C 2.239 178.127 175.800 0.147 0.000 1.113 12 F CA 1.319 59.359 58.000 0.067 0.000 1.218 12 F CB -0.266 38.756 39.000 0.036 0.000 0.984 12 F HN -0.109 nan 8.300 nan 0.000 0.472 13 I N 0.315 121.050 120.570 0.274 0.000 2.163 13 I HA -0.262 3.945 4.170 0.062 0.000 0.243 13 I C 2.762 178.975 176.117 0.160 0.000 1.085 13 I CA 1.513 62.920 61.300 0.178 0.000 1.347 13 I CB -1.368 36.720 38.000 0.146 0.000 1.044 13 I HN 0.349 nan 8.210 nan 0.000 0.408 14 G N 0.240 109.109 108.800 0.115 0.000 2.440 14 G HA2 -0.226 3.771 3.960 0.062 0.000 0.218 14 G HA3 -0.226 3.771 3.960 0.062 0.000 0.218 14 G C 1.630 176.606 174.900 0.128 0.000 1.154 14 G CA 1.482 46.649 45.100 0.112 0.000 0.767 14 G HN 0.339 nan 8.290 nan 0.000 0.552 15 T N 0.576 115.183 114.554 0.090 0.000 2.904 15 T HA -0.027 4.360 4.350 0.062 0.000 0.267 15 T C 1.893 176.650 174.700 0.095 0.000 1.059 15 T CA 0.786 62.937 62.100 0.085 0.000 1.137 15 T CB -0.197 68.704 68.868 0.055 0.000 0.879 15 T HN 0.255 nan 8.240 nan 0.000 0.467 16 F N 2.115 122.011 119.950 -0.089 0.000 2.075 16 F HA -0.021 4.544 4.527 0.062 0.000 0.297 16 F C 1.896 177.732 175.800 0.060 0.000 1.113 16 F CA 0.929 58.887 58.000 -0.070 0.000 1.218 16 F CB -0.529 38.388 39.000 -0.139 0.000 0.984 16 F HN 0.045 nan 8.300 nan 0.000 0.472 17 I N 0.135 120.979 120.570 0.457 0.000 2.163 17 I HA -0.313 3.894 4.170 0.062 0.000 0.243 17 I C 2.575 178.900 176.117 0.347 0.000 1.085 17 I CA 1.568 63.157 61.300 0.481 0.000 1.347 17 I CB -0.642 37.605 38.000 0.412 0.000 1.044 17 I HN 0.305 nan 8.210 nan 0.000 0.408 18 L N 0.354 121.702 121.223 0.209 0.000 1.989 18 L HA -0.240 4.138 4.340 0.062 0.000 0.211 18 L C 2.495 179.381 176.870 0.027 0.000 1.071 18 L CA 1.652 56.583 54.840 0.152 0.000 0.749 18 L CB -0.132 42.030 42.059 0.172 0.000 0.890 18 L HN -0.003 nan 8.230 nan 0.000 0.431 19 V N -0.712 119.192 119.914 -0.017 0.000 2.379 19 V HA -0.268 3.889 4.120 0.062 0.000 0.245 19 V C 2.163 178.052 176.094 -0.343 0.000 1.044 19 V CA 1.803 64.025 62.300 -0.131 0.000 1.036 19 V CB -0.715 31.049 31.823 -0.098 0.000 0.664 19 V HN 0.493 nan 8.190 nan 0.000 0.453 20 F N 0.719 120.345 119.950 -0.541 0.000 2.069 20 F HA -0.212 4.351 4.527 0.060 0.000 0.298 20 F C 2.029 177.315 175.800 -0.856 0.000 1.113 20 F CA 1.984 59.528 58.000 -0.760 0.000 1.214 20 F CB -0.379 38.061 39.000 -0.933 0.000 0.978 20 F HN 0.129 nan 8.300 nan 0.000 0.474 21 F N 0.146 120.030 119.950 -0.111 0.000 2.149 21 F HA 0.120 4.683 4.527 0.061 0.000 0.294 21 F C 2.625 178.076 175.800 -0.582 0.000 1.095 21 F CA 1.218 59.083 58.000 -0.224 0.000 1.276 21 F CB -1.417 37.571 39.000 -0.020 0.000 1.023 21 F HN 0.026 nan 8.300 nan 0.000 0.480 22 G N -0.266 108.108 108.800 -0.711 0.000 2.505 22 G HA2 -0.157 3.840 3.960 0.062 0.000 0.214 22 G HA3 -0.157 3.840 3.960 0.062 0.000 0.214 22 G C 1.898 176.005 174.900 -1.322 0.000 1.237 22 G CA 0.900 44.875 45.100 -1.875 0.000 0.802 22 G HN 0.410 nan 8.290 nan 0.000 0.549 23 A N 0.741 123.089 122.820 -0.787 0.000 1.978 23 A HA 0.122 4.479 4.320 0.062 0.000 0.220 23 A C 2.645 179.868 177.584 -0.602 0.000 1.170 23 A CA 2.137 53.964 52.037 -0.351 0.000 0.636 23 A CB -1.012 17.854 19.000 -0.223 0.000 0.810 23 A HN 0.596 nan 8.150 nan 0.000 0.448 24 G N 0.120 108.297 108.800 -1.038 0.000 2.418 24 G HA2 -0.218 3.780 3.960 0.062 0.000 0.217 24 G HA3 -0.218 3.780 3.960 0.062 0.000 0.217 24 G C 1.971 176.410 174.900 -0.769 0.000 1.158 24 G CA 1.740 45.819 45.100 -1.701 0.000 0.771 24 G HN 0.867 nan 8.290 nan 0.000 0.545 25 S N 1.177 116.580 115.700 -0.495 0.000 2.383 25 S HA 0.158 4.665 4.470 0.062 0.000 0.227 25 S C 2.586 177.073 174.600 -0.189 0.000 1.026 25 S CA 1.456 59.511 58.200 -0.242 0.000 0.981 25 S CB -0.416 62.678 63.200 -0.176 0.000 0.818 25 S HN 0.575 nan 8.310 nan 0.000 0.472 26 A N 2.363 125.069 122.820 -0.191 0.000 1.873 26 A HA 0.308 4.666 4.320 0.062 0.000 0.215 26 A C 2.594 180.097 177.584 -0.136 0.000 1.186 26 A CA 1.801 53.756 52.037 -0.136 0.000 0.616 26 A CB -1.587 17.393 19.000 -0.033 0.000 0.823 26 A HN 0.869 nan 8.150 nan 0.000 0.442 27 A N -0.529 122.206 122.820 -0.141 0.000 1.883 27 A HA -0.062 4.295 4.320 0.062 0.000 0.217 27 A C 2.235 179.795 177.584 -0.039 0.000 1.186 27 A CA 1.941 53.937 52.037 -0.069 0.000 0.624 27 A CB -1.118 17.880 19.000 -0.004 0.000 0.822 27 A HN 0.438 nan 8.150 nan 0.000 0.444 28 V N -0.084 119.818 119.914 -0.021 0.000 2.392 28 V HA -0.253 3.904 4.120 0.062 0.000 0.249 28 V C 2.748 178.809 176.094 -0.055 0.000 1.059 28 V CA 2.493 64.788 62.300 -0.008 0.000 1.051 28 V CB -1.256 30.579 31.823 0.020 0.000 0.658 28 V HN 0.647 nan 8.190 nan 0.000 0.455 29 T N 0.311 114.810 114.554 -0.092 0.000 2.684 29 T HA -0.159 4.228 4.350 0.062 0.000 0.267 29 T C 1.862 176.497 174.700 -0.109 0.000 1.036 29 T CA 1.583 63.611 62.100 -0.119 0.000 1.148 29 T CB -0.296 68.458 68.868 -0.191 0.000 0.863 29 T HN 0.320 nan 8.240 nan 0.000 0.436 30 L N 0.052 121.213 121.223 -0.104 0.000 2.141 30 L HA -0.023 4.354 4.340 0.062 0.000 0.209 30 L C 2.632 179.463 176.870 -0.065 0.000 1.094 30 L CA 1.116 55.904 54.840 -0.086 0.000 0.763 30 L CB -0.480 41.532 42.059 -0.079 0.000 0.908 30 L HN 0.314 nan 8.230 nan 0.000 0.437 31 M N -0.242 119.323 119.600 -0.058 0.000 2.175 31 M HA -0.155 4.362 4.480 0.062 0.000 0.264 31 M C 2.149 178.420 176.300 -0.049 0.000 1.063 31 M CA 1.656 56.925 55.300 -0.051 0.000 1.119 31 M CB -0.252 32.319 32.600 -0.050 0.000 1.377 31 M HN 0.318 nan 8.290 nan 0.000 0.415 32 I N -2.977 117.563 120.570 -0.050 0.000 3.578 32 I HA 0.196 4.403 4.170 0.062 0.000 0.295 32 I C 1.767 177.858 176.117 -0.045 0.000 1.280 32 I CA 0.516 61.789 61.300 -0.045 0.000 1.347 32 I CB -0.220 37.754 38.000 -0.042 0.000 1.051 32 I HN 0.046 nan 8.210 nan 0.000 0.460 33 A N 0.498 123.287 122.820 -0.051 0.000 2.229 33 A HA 0.222 4.579 4.320 0.062 0.000 0.211 33 A C 1.326 178.887 177.584 -0.039 0.000 1.193 33 A CA 0.048 52.056 52.037 -0.048 0.000 0.879 33 A CB -0.143 18.820 19.000 -0.062 0.000 0.911 33 A HN 0.382 nan 8.150 nan 0.000 0.492 34 S N -0.052 115.624 115.700 -0.040 0.000 2.575 34 S HA 0.365 4.872 4.470 0.062 0.000 0.295 34 S C 1.376 175.960 174.600 -0.027 0.000 1.267 34 S CA 1.272 59.452 58.200 -0.034 0.000 1.074 34 S CB -0.011 63.168 63.200 -0.036 0.000 0.829 34 S HN 1.826 nan 8.310 nan 0.000 0.497 35 G N 3.085 111.872 108.800 -0.021 0.000 2.195 35 G HA2 -0.142 3.855 3.960 0.062 0.000 0.224 35 G HA3 -0.142 3.855 3.960 0.062 0.000 0.224 35 G C 0.440 175.333 174.900 -0.013 0.000 0.990 35 G CA 0.003 45.093 45.100 -0.016 0.000 0.639 35 G HN 1.220 nan 8.290 nan 0.000 0.514 36 G N -0.540 108.251 108.800 -0.014 0.000 2.504 36 G HA2 0.565 4.563 3.960 0.062 0.000 0.288 36 G HA3 0.565 4.563 3.960 0.062 0.000 0.288 36 G C -0.151 174.746 174.900 -0.004 0.000 1.182 36 G CA 0.543 45.637 45.100 -0.010 0.000 0.894 36 G HN 0.535 nan 8.290 nan 0.000 0.521 37 T N 0.280 114.834 114.554 0.001 0.000 2.767 37 T HA 0.456 4.843 4.350 0.062 0.000 0.284 37 T C 0.314 175.022 174.700 0.014 0.000 0.973 37 T CA -0.177 61.928 62.100 0.008 0.000 0.996 37 T CB 1.336 70.209 68.868 0.009 0.000 0.927 37 T HN 0.524 nan 8.240 nan 0.000 0.456 38 S N 2.871 118.583 115.700 0.021 0.000 2.554 38 S HA 0.360 4.867 4.470 0.062 0.000 0.278 38 S C -1.300 173.325 174.600 0.042 0.000 1.242 38 S CA -1.647 56.573 58.200 0.033 0.000 1.051 38 S CB 0.753 63.978 63.200 0.042 0.000 0.986 38 S HN 0.415 nan 8.310 nan 0.000 0.502 39 P HA 0.026 nan 4.420 nan 0.000 0.218 39 P C -0.172 177.167 177.300 0.065 0.000 1.149 39 P CA 0.896 64.028 63.100 0.053 0.000 0.817 39 P CB 0.034 31.769 31.700 0.058 0.000 0.785 40 N N -4.521 114.232 118.700 0.087 0.000 2.927 40 N HA 0.137 4.915 4.740 0.062 0.000 0.248 40 N C -2.882 172.707 175.510 0.131 0.000 1.443 40 N CA -1.552 51.560 53.050 0.103 0.000 0.870 40 N CB 1.065 39.623 38.487 0.118 0.000 1.444 40 N HN -0.344 nan 8.380 nan 0.000 0.519 41 P HA 0.022 nan 4.420 nan 0.000 0.218 41 P C 1.212 178.667 177.300 0.258 0.000 1.149 41 P CA 0.971 64.164 63.100 0.156 0.000 0.817 41 P CB -0.015 31.761 31.700 0.127 0.000 0.785 42 F N 0.139 120.152 119.950 0.104 0.000 2.161 42 F HA -0.165 4.402 4.527 0.066 0.000 0.300 42 F C 0.988 176.918 175.800 0.217 0.000 1.089 42 F CA 0.480 58.572 58.000 0.154 0.000 1.282 42 F CB -0.203 38.862 39.000 0.109 0.000 1.010 42 F HN -0.149 nan 8.300 nan 0.000 0.485 43 N N 1.578 120.395 118.700 0.196 0.000 2.421 43 N HA 0.029 4.807 4.740 0.062 0.000 0.260 43 N C 0.881 176.456 175.510 0.109 0.000 1.173 43 N CA -0.252 52.858 53.050 0.100 0.000 0.960 43 N CB 0.176 38.718 38.487 0.093 0.000 1.273 43 N HN 0.386 nan 8.380 nan 0.000 0.497 44 I N 2.740 123.395 120.570 0.142 0.000 3.334 44 I HA 0.034 4.241 4.170 0.062 0.000 0.282 44 I C 1.199 177.333 176.117 0.029 0.000 1.313 44 I CA 0.944 62.292 61.300 0.079 0.000 1.396 44 I CB -0.138 37.887 38.000 0.042 0.000 1.054 44 I HN 0.883 nan 8.210 nan 0.000 0.495 45 G N 0.240 109.053 108.800 0.021 0.000 2.296 45 G HA2 -0.226 3.771 3.960 0.062 0.000 0.188 45 G HA3 -0.226 3.771 3.960 0.062 0.000 0.188 45 G C 0.808 175.656 174.900 -0.086 0.000 1.000 45 G CA 0.137 45.220 45.100 -0.027 0.000 0.672 45 G HN 0.326 nan 8.290 nan 0.000 0.483 46 I N 1.255 121.751 120.570 -0.124 0.000 2.333 46 I HA 0.094 4.302 4.170 0.062 0.000 0.246 46 I C 2.508 178.416 176.117 -0.350 0.000 1.106 46 I CA 1.673 62.771 61.300 -0.335 0.000 1.411 46 I CB -0.092 37.517 38.000 -0.651 0.000 1.082 46 I HN 0.260 nan 8.210 nan 0.000 0.420 47 G N 0.103 108.774 108.800 -0.214 0.000 3.314 47 G HA2 0.069 4.066 3.960 0.062 0.000 0.238 47 G HA3 0.069 4.066 3.960 0.062 0.000 0.238 47 G C 1.386 176.256 174.900 -0.050 0.000 1.184 47 G CA -0.270 44.760 45.100 -0.118 0.000 0.806 47 G HN 0.220 nan 8.290 nan 0.000 0.536 48 L N -0.444 120.744 121.223 -0.058 0.000 1.994 48 L HA 0.076 4.453 4.340 0.062 0.000 0.208 48 L C 2.499 179.353 176.870 -0.026 0.000 1.071 48 L CA 1.349 56.173 54.840 -0.028 0.000 0.745 48 L CB 0.048 42.090 42.059 -0.029 0.000 0.892 48 L HN 0.233 nan 8.230 nan 0.000 0.431 49 L N -1.739 119.458 121.223 -0.043 0.000 2.354 49 L HA 0.138 4.515 4.340 0.062 0.000 0.212 49 L C 1.804 178.656 176.870 -0.029 0.000 1.091 49 L CA 0.711 55.531 54.840 -0.033 0.000 0.828 49 L CB -0.253 41.783 42.059 -0.038 0.000 0.973 49 L HN 0.328 nan 8.230 nan 0.000 0.461 50 G N -1.031 107.743 108.800 -0.043 0.000 3.596 50 G HA2 0.431 4.428 3.960 0.062 0.000 0.274 50 G HA3 0.431 4.428 3.960 0.062 0.000 0.274 50 G C 0.865 175.757 174.900 -0.014 0.000 1.007 50 G CA 0.344 45.426 45.100 -0.030 0.000 0.825 50 G HN 0.375 nan 8.290 nan 0.000 0.508 51 G N 0.728 109.524 108.800 -0.007 0.000 2.594 51 G HA2 -0.310 3.687 3.960 0.062 0.000 0.297 51 G HA3 -0.310 3.687 3.960 0.062 0.000 0.297 51 G C 1.018 175.957 174.900 0.065 0.000 1.273 51 G CA 0.413 45.532 45.100 0.030 0.000 0.974 51 G HN 0.777 nan 8.290 nan 0.000 0.552 52 L N 2.270 123.555 121.223 0.103 0.000 2.275 52 L HA 0.233 4.610 4.340 0.062 0.000 0.215 52 L C 2.995 179.941 176.870 0.127 0.000 1.119 52 L CA 2.854 57.794 54.840 0.168 0.000 0.790 52 L CB -0.939 41.187 42.059 0.111 0.000 0.919 52 L HN 0.949 nan 8.230 nan 0.000 0.443 53 G N -1.056 107.781 108.800 0.061 0.000 2.469 53 G HA2 -0.298 3.699 3.960 0.062 0.000 0.220 53 G HA3 -0.298 3.699 3.960 0.062 0.000 0.220 53 G C 1.320 176.228 174.900 0.013 0.000 1.136 53 G CA 0.913 46.035 45.100 0.037 0.000 0.759 53 G HN 0.380 nan 8.290 nan 0.000 0.562 54 D N -0.162 120.213 120.400 -0.041 0.000 2.144 54 D HA -0.073 4.604 4.640 0.062 0.000 0.200 54 D C 2.066 178.268 176.300 -0.164 0.000 0.978 54 D CA 0.575 54.486 54.000 -0.148 0.000 0.833 54 D CB -0.250 40.386 40.800 -0.273 0.000 0.961 54 D HN 0.609 nan 8.370 nan 0.000 0.470 55 W N 0.585 121.860 121.300 -0.041 0.000 2.418 55 W HA -0.063 4.623 4.660 0.043 0.000 0.292 55 W C 2.388 178.881 176.519 -0.043 0.000 1.213 55 W CA 0.153 57.466 57.345 -0.054 0.000 1.283 55 W CB -0.292 29.113 29.460 -0.091 0.000 1.119 55 W HN -0.193 nan 8.180 nan 0.000 0.542 56 V N 0.563 120.587 119.914 0.184 0.000 2.548 56 V HA -0.176 3.982 4.120 0.062 0.000 0.249 56 V C 2.092 178.215 176.094 0.047 0.000 1.055 56 V CA 2.069 64.425 62.300 0.093 0.000 1.065 56 V CB -0.650 31.207 31.823 0.058 0.000 0.681 56 V HN 0.118 nan 8.190 nan 0.000 0.462 57 A N -0.021 122.821 122.820 0.037 0.000 1.898 57 A HA -0.133 4.224 4.320 0.062 0.000 0.216 57 A C 2.101 179.695 177.584 0.016 0.000 1.181 57 A CA 2.062 54.107 52.037 0.014 0.000 0.620 57 A CB -0.535 18.462 19.000 -0.005 0.000 0.819 57 A HN 0.567 nan 8.150 nan 0.000 0.442 58 I N -0.408 120.186 120.570 0.041 0.000 2.252 58 I HA -0.167 4.040 4.170 0.062 0.000 0.245 58 I C 2.703 178.963 176.117 0.239 0.000 1.102 58 I CA 1.047 62.409 61.300 0.104 0.000 1.385 58 I CB -0.600 37.466 38.000 0.111 0.000 1.064 58 I HN 0.396 nan 8.210 nan 0.000 0.414 59 G N 1.079 109.997 108.800 0.197 0.000 2.440 59 G HA2 -0.208 3.789 3.960 0.062 0.000 0.218 59 G HA3 -0.208 3.789 3.960 0.062 0.000 0.218 59 G C 1.544 176.460 174.900 0.027 0.000 1.154 59 G CA 0.428 45.614 45.100 0.143 0.000 0.767 59 G HN 0.139 nan 8.290 nan 0.000 0.552 60 L N 1.191 122.341 121.223 -0.121 0.000 2.141 60 L HA 0.170 4.547 4.340 0.062 0.000 0.209 60 L C 3.200 179.847 176.870 -0.372 0.000 1.094 60 L CA 1.338 55.892 54.840 -0.478 0.000 0.763 60 L CB -1.196 40.545 42.059 -0.530 0.000 0.908 60 L HN 0.311 nan 8.230 nan 0.000 0.437 61 A N -1.365 121.404 122.820 -0.086 0.000 1.933 61 A HA -0.204 4.153 4.320 0.062 0.000 0.218 61 A C 2.175 179.728 177.584 -0.052 0.000 1.175 61 A CA 1.332 53.354 52.037 -0.025 0.000 0.628 61 A CB -0.687 18.275 19.000 -0.064 0.000 0.814 61 A HN 0.302 nan 8.150 nan 0.000 0.444 62 F N 0.169 120.098 119.950 -0.035 0.000 2.098 62 F HA 0.048 4.606 4.527 0.051 0.000 0.294 62 F C 2.677 178.463 175.800 -0.023 0.000 1.107 62 F CA 1.308 59.302 58.000 -0.010 0.000 1.234 62 F CB -0.908 38.077 39.000 -0.024 0.000 1.002 62 F HN 0.270 nan 8.300 nan 0.000 0.472 63 G N -0.300 108.556 108.800 0.094 0.000 2.459 63 G HA2 -0.271 3.727 3.960 0.062 0.000 0.217 63 G HA3 -0.271 3.727 3.960 0.062 0.000 0.217 63 G C 1.561 176.512 174.900 0.084 0.000 1.183 63 G CA 0.884 45.982 45.100 -0.002 0.000 0.776 63 G HN 0.212 nan 8.290 nan 0.000 0.552 64 F N 1.829 121.818 119.950 0.065 0.000 2.171 64 F HA 0.096 4.639 4.527 0.027 0.000 0.300 64 F C 2.990 178.789 175.800 -0.002 0.000 1.090 64 F CA 0.237 58.253 58.000 0.026 0.000 1.293 64 F CB -0.935 38.060 39.000 -0.009 0.000 1.013 64 F HN 0.269 nan 8.300 nan 0.000 0.486 65 A N 0.134 123.051 122.820 0.162 0.000 1.930 65 A HA -0.087 4.271 4.320 0.062 0.000 0.217 65 A C 2.331 179.979 177.584 0.107 0.000 1.175 65 A CA 1.281 53.350 52.037 0.054 0.000 0.627 65 A CB -0.961 18.071 19.000 0.054 0.000 0.815 65 A HN 0.345 nan 8.150 nan 0.000 0.443 66 I N -0.387 120.266 120.570 0.139 0.000 2.252 66 I HA -0.240 3.967 4.170 0.062 0.000 0.245 66 I C 2.984 179.165 176.117 0.106 0.000 1.102 66 I CA 0.953 62.327 61.300 0.124 0.000 1.385 66 I CB -0.319 37.756 38.000 0.125 0.000 1.064 66 I HN 0.359 nan 8.210 nan 0.000 0.414 67 A N 0.857 123.768 122.820 0.153 0.000 1.877 67 A HA -0.198 4.159 4.320 0.062 0.000 0.216 67 A C 2.562 180.297 177.584 0.252 0.000 1.186 67 A CA 1.944 54.095 52.037 0.191 0.000 0.620 67 A CB -0.964 18.224 19.000 0.313 0.000 0.822 67 A HN 0.423 nan 8.150 nan 0.000 0.443 68 A N -0.499 122.450 122.820 0.215 0.000 1.917 68 A HA -0.137 4.220 4.320 0.062 0.000 0.219 68 A C 2.459 180.128 177.584 0.142 0.000 1.182 68 A CA 2.325 54.465 52.037 0.173 0.000 0.633 68 A CB -0.972 18.058 19.000 0.050 0.000 0.819 68 A HN 0.476 nan 8.150 nan 0.000 0.448 69 S N -0.299 115.460 115.700 0.098 0.000 2.368 69 S HA -0.088 4.419 4.470 0.062 0.000 0.225 69 S C 1.790 176.416 174.600 0.043 0.000 1.030 69 S CA 1.421 59.667 58.200 0.076 0.000 0.999 69 S CB -0.475 62.776 63.200 0.084 0.000 0.844 69 S HN 0.547 nan 8.310 nan 0.000 0.459 70 I N -0.009 120.555 120.570 -0.009 0.000 2.286 70 I HA -0.195 4.013 4.170 0.062 0.000 0.248 70 I C 1.866 177.882 176.117 -0.168 0.000 1.115 70 I CA 1.335 62.565 61.300 -0.116 0.000 1.392 70 I CB -0.325 37.540 38.000 -0.225 0.000 1.065 70 I HN 0.281 nan 8.210 nan 0.000 0.418 71 Y N 0.442 120.757 120.300 0.024 0.000 2.395 71 Y HA -0.026 4.559 4.550 0.059 0.000 0.293 71 Y C 2.524 178.430 175.900 0.010 0.000 1.123 71 Y CA 0.981 59.087 58.100 0.010 0.000 1.227 71 Y CB -0.461 37.995 38.460 -0.007 0.000 1.012 71 Y HN 0.082 nan 8.280 nan 0.000 0.552 72 A N -0.730 122.175 122.820 0.142 0.000 1.935 72 A HA 0.087 4.444 4.320 0.062 0.000 0.214 72 A C 1.724 179.344 177.584 0.060 0.000 1.178 72 A CA 1.077 53.168 52.037 0.090 0.000 0.640 72 A CB -0.494 18.550 19.000 0.073 0.000 0.825 72 A HN 0.411 nan 8.150 nan 0.000 0.447 73 L N -1.521 119.730 121.223 0.047 0.000 2.858 73 L HA 0.250 4.628 4.340 0.062 0.000 0.251 73 L C 2.305 179.191 176.870 0.026 0.000 1.149 73 L CA 0.355 55.215 54.840 0.033 0.000 0.955 73 L CB -0.048 42.028 42.059 0.029 0.000 1.289 73 L HN 0.365 nan 8.230 nan 0.000 0.542 74 G N 0.934 109.744 108.800 0.016 0.000 2.476 74 G HA2 -0.274 3.724 3.960 0.062 0.000 0.218 74 G HA3 -0.274 3.724 3.960 0.062 0.000 0.218 74 G C 1.297 176.220 174.900 0.039 0.000 1.164 74 G CA 0.800 45.908 45.100 0.013 0.000 0.768 74 G HN 0.311 nan 8.290 nan 0.000 0.560 75 N N 0.397 119.122 118.700 0.041 0.000 2.453 75 N HA 0.004 4.781 4.740 0.062 0.000 0.183 75 N C 2.110 177.653 175.510 0.055 0.000 1.041 75 N CA 0.571 53.652 53.050 0.050 0.000 0.900 75 N CB 0.044 38.560 38.487 0.048 0.000 0.961 75 N HN 0.407 nan 8.380 nan 0.000 0.443 76 I N 0.028 120.627 120.570 0.049 0.000 2.260 76 I HA -0.138 4.069 4.170 0.062 0.000 0.237 76 I C 1.930 178.087 176.117 0.067 0.000 1.075 76 I CA 1.114 62.443 61.300 0.049 0.000 1.376 76 I CB -0.113 37.907 38.000 0.034 0.000 1.107 76 I HN 0.092 nan 8.210 nan 0.000 0.420 77 S N -0.804 114.927 115.700 0.052 0.000 2.578 77 S HA 0.375 4.883 4.470 0.062 0.000 0.228 77 S C 1.360 176.021 174.600 0.101 0.000 1.022 77 S CA 0.334 58.583 58.200 0.082 0.000 0.967 77 S CB 1.179 64.336 63.200 -0.072 0.000 0.914 77 S HN 0.637 nan 8.310 nan 0.000 0.515 78 G N 0.500 109.352 108.800 0.087 0.000 2.213 78 G HA2 -0.308 3.689 3.960 0.062 0.000 0.236 78 G HA3 -0.308 3.689 3.960 0.062 0.000 0.236 78 G C 0.514 175.501 174.900 0.146 0.000 0.991 78 G CA -0.291 44.892 45.100 0.138 0.000 0.629 78 G HN 1.531 nan 8.290 nan 0.000 0.517 79 C N 0.936 120.268 119.300 0.052 0.000 3.268 79 C HA -0.209 4.289 4.460 0.062 0.000 0.277 79 C C 1.779 176.860 174.990 0.151 0.000 1.259 79 C CA 1.370 60.417 59.018 0.049 0.000 2.353 79 C CB -2.505 25.253 27.740 0.031 0.000 1.482 79 C HN 0.772 nan 8.230 nan 0.000 0.513 80 H N 2.672 121.738 119.070 -0.006 0.000 2.343 80 H HA -0.016 4.577 4.556 0.061 0.000 0.303 80 H C 2.066 177.391 175.328 -0.004 0.000 1.068 80 H CA 1.085 57.124 56.048 -0.015 0.000 1.359 80 H CB -0.084 29.674 29.762 -0.006 0.000 1.402 80 H HN 0.924 nan 8.280 nan 0.000 0.515 81 I N 0.149 120.798 120.570 0.131 0.000 6.111 81 I HA -0.327 3.881 4.170 0.062 0.000 0.126 81 I C -0.761 175.414 176.117 0.096 0.000 1.680 81 I CA 0.708 62.059 61.300 0.086 0.000 2.435 81 I CB -1.470 36.577 38.000 0.079 0.000 3.160 81 I HN 0.340 nan 8.210 nan 0.000 0.275 82 N N 0.723 119.487 118.700 0.107 0.000 2.697 82 N HA 0.360 5.138 4.740 0.062 0.000 0.271 82 N C -2.062 173.496 175.510 0.079 0.000 1.149 82 N CA -1.607 51.491 53.050 0.080 0.000 0.939 82 N CB 1.802 40.317 38.487 0.047 0.000 1.534 82 N HN -0.246 nan 8.380 nan 0.000 0.556 83 P HA -0.146 nan 4.420 nan 0.000 0.216 83 P C 1.000 178.331 177.300 0.053 0.000 1.154 83 P CA 2.109 65.255 63.100 0.078 0.000 0.865 83 P CB 0.303 32.044 31.700 0.068 0.000 0.789 84 A N -1.032 121.810 122.820 0.037 0.000 1.972 84 A HA -0.153 4.205 4.320 0.062 0.000 0.219 84 A C 2.302 179.888 177.584 0.003 0.000 1.169 84 A CA 1.737 53.790 52.037 0.026 0.000 0.635 84 A CB -1.603 17.408 19.000 0.018 0.000 0.810 84 A HN 0.059 nan 8.150 nan 0.000 0.446 85 V N -0.704 119.191 119.914 -0.032 0.000 2.323 85 V HA -0.177 3.980 4.120 0.062 0.000 0.244 85 V C 2.718 178.692 176.094 -0.199 0.000 1.041 85 V CA 2.338 64.567 62.300 -0.118 0.000 1.025 85 V CB -1.167 30.568 31.823 -0.146 0.000 0.656 85 V HN 0.576 nan 8.190 nan 0.000 0.451 86 T N 0.541 115.004 114.554 -0.150 0.000 2.684 86 T HA -0.170 4.217 4.350 0.062 0.000 0.267 86 T C 1.826 176.555 174.700 0.048 0.000 1.036 86 T CA 1.935 63.945 62.100 -0.150 0.000 1.148 86 T CB -0.290 68.644 68.868 0.110 0.000 0.863 86 T HN 0.323 nan 8.240 nan 0.000 0.436 87 I N 0.981 121.616 120.570 0.107 0.000 2.179 87 I HA -0.106 4.102 4.170 0.062 0.000 0.242 87 I C 2.921 179.209 176.117 0.284 0.000 1.088 87 I CA 1.286 62.727 61.300 0.235 0.000 1.357 87 I CB -0.843 37.248 38.000 0.151 0.000 1.051 87 I HN 0.321 nan 8.210 nan 0.000 0.409 88 G N 1.245 110.116 108.800 0.118 0.000 2.446 88 G HA2 -0.224 3.773 3.960 0.062 0.000 0.217 88 G HA3 -0.224 3.773 3.960 0.062 0.000 0.217 88 G C 1.718 176.646 174.900 0.048 0.000 1.168 88 G CA 0.616 45.755 45.100 0.065 0.000 0.771 88 G HN 0.259 nan 8.290 nan 0.000 0.551 89 L N -1.210 120.014 121.223 0.002 0.000 2.042 89 L HA -0.087 4.290 4.340 0.062 0.000 0.210 89 L C 2.630 179.589 176.870 0.149 0.000 1.076 89 L CA 1.534 56.380 54.840 0.011 0.000 0.749 89 L CB -0.434 41.557 42.059 -0.113 0.000 0.893 89 L HN 0.499 nan 8.230 nan 0.000 0.432 90 W N 1.307 122.666 121.300 0.098 0.000 2.335 90 W HA -0.292 4.405 4.660 0.061 0.000 0.311 90 W C 2.896 179.460 176.519 0.075 0.000 1.213 90 W CA 1.923 59.351 57.345 0.139 0.000 1.274 90 W CB -0.471 29.082 29.460 0.156 0.000 1.148 90 W HN 0.245 nan 8.180 nan 0.000 0.498 91 S N 0.118 115.729 115.700 -0.149 0.000 2.493 91 S HA -0.181 4.326 4.470 0.062 0.000 0.243 91 S C 1.142 175.553 174.600 -0.315 0.000 0.991 91 S CA 1.363 59.323 58.200 -0.401 0.000 0.957 91 S CB -1.058 62.107 63.200 -0.060 0.000 0.756 91 S HN 0.585 nan 8.310 nan 0.000 0.521 92 V N -3.327 116.469 119.914 -0.198 0.000 2.909 92 V HA 0.510 4.667 4.120 0.062 0.000 0.362 92 V C -0.089 175.942 176.094 -0.106 0.000 1.356 92 V CA -0.824 61.401 62.300 -0.124 0.000 1.195 92 V CB -0.494 31.304 31.823 -0.040 0.000 1.256 92 V HN 0.204 nan 8.190 nan 0.000 0.567 93 K N 0.594 120.890 120.400 -0.174 0.000 3.071 93 K HA -0.183 4.174 4.320 0.062 0.000 0.265 93 K C 0.571 177.163 176.600 -0.014 0.000 1.060 93 K CA 0.858 57.080 56.287 -0.109 0.000 0.767 93 K CB -1.505 30.942 32.500 -0.087 0.000 1.241 93 K HN 0.598 nan 8.250 nan 0.000 0.486 94 K N -0.531 119.892 120.400 0.038 0.000 2.374 94 K HA 0.243 4.600 4.320 0.062 0.000 0.202 94 K C -0.127 176.622 176.600 0.248 0.000 1.040 94 K CA -0.015 56.333 56.287 0.102 0.000 1.085 94 K CB 0.395 32.934 32.500 0.066 0.000 0.873 94 K HN 0.179 nan 8.250 nan 0.000 0.539 95 F N 1.321 121.307 119.950 0.060 0.000 2.615 95 F HA 0.338 4.903 4.527 0.064 0.000 0.312 95 F C -2.746 173.146 175.800 0.154 0.000 1.119 95 F CA -2.632 55.431 58.000 0.105 0.000 0.979 95 F CB 1.847 40.939 39.000 0.152 0.000 1.266 95 F HN -0.230 nan 8.300 nan 0.000 0.444 96 P HA 0.212 nan 4.420 nan 0.000 0.265 96 P C 0.646 177.841 177.300 -0.175 0.000 1.222 96 P CA 0.357 63.263 63.100 -0.324 0.000 0.767 96 P CB 0.926 32.358 31.700 -0.447 0.000 0.801 97 G N 4.425 113.335 108.800 0.183 0.000 2.485 97 G HA2 -0.291 3.707 3.960 0.062 0.000 0.221 97 G HA3 -0.291 3.707 3.960 0.062 0.000 0.221 97 G C 1.390 176.243 174.900 -0.078 0.000 1.115 97 G CA 0.407 45.581 45.100 0.123 0.000 0.751 97 G HN 0.576 nan 8.290 nan 0.000 0.567 98 R N 0.518 120.971 120.500 -0.079 0.000 2.189 98 R HA 0.046 4.423 4.340 0.062 0.000 0.223 98 R C 1.606 177.836 176.300 -0.116 0.000 1.092 98 R CA 1.597 57.644 56.100 -0.088 0.000 0.989 98 R CB -0.244 30.012 30.300 -0.075 0.000 0.876 98 R HN 0.407 nan 8.270 nan 0.000 0.457 99 E N 0.496 120.567 120.200 -0.215 0.000 2.476 99 E HA 0.038 4.425 4.350 0.062 0.000 0.199 99 E C 1.749 178.363 176.600 0.023 0.000 1.021 99 E CA 0.046 56.337 56.400 -0.182 0.000 0.907 99 E CB 0.609 30.030 29.700 -0.464 0.000 0.974 99 E HN 0.070 nan 8.360 nan 0.000 0.489 100 V N 1.196 121.141 119.914 0.051 0.000 2.231 100 V HA -0.305 3.852 4.120 0.062 0.000 0.248 100 V C 2.313 178.474 176.094 0.112 0.000 1.054 100 V CA 1.753 64.143 62.300 0.149 0.000 1.015 100 V CB -0.502 31.259 31.823 -0.103 0.000 0.638 100 V HN 0.152 nan 8.190 nan 0.000 0.444 101 V N 0.148 120.076 119.914 0.024 0.000 2.287 101 V HA -0.168 3.990 4.120 0.062 0.000 0.248 101 V C 0.172 176.325 176.094 0.099 0.000 1.053 101 V CA 2.597 64.918 62.300 0.034 0.000 1.027 101 V CB -1.852 29.966 31.823 -0.008 0.000 0.646 101 V HN 0.510 nan 8.190 nan 0.000 0.447 102 P HA -0.183 nan 4.420 nan 0.000 0.214 102 P C 1.561 179.027 177.300 0.278 0.000 1.163 102 P CA 1.716 64.922 63.100 0.177 0.000 0.889 102 P CB -0.122 31.688 31.700 0.184 0.000 0.790 103 Y N -0.755 119.618 120.300 0.121 0.000 2.097 103 Y HA -0.197 4.390 4.550 0.062 0.000 0.282 103 Y C 2.382 178.335 175.900 0.088 0.000 1.152 103 Y CA 0.623 58.790 58.100 0.110 0.000 1.136 103 Y CB -0.629 37.908 38.460 0.128 0.000 0.975 103 Y HN -0.170 nan 8.280 nan 0.000 0.498 104 I N -0.058 120.664 120.570 0.253 0.000 2.248 104 I HA -0.366 3.841 4.170 0.062 0.000 0.248 104 I C 2.056 178.227 176.117 0.089 0.000 1.107 104 I CA 1.531 62.913 61.300 0.138 0.000 1.373 104 I CB -0.444 37.608 38.000 0.087 0.000 1.055 104 I HN 0.314 nan 8.210 nan 0.000 0.418 105 I N 0.631 121.257 120.570 0.092 0.000 2.252 105 I HA -0.236 3.972 4.170 0.062 0.000 0.245 105 I C 2.788 178.976 176.117 0.118 0.000 1.102 105 I CA 1.191 62.534 61.300 0.070 0.000 1.385 105 I CB -0.397 37.641 38.000 0.064 0.000 1.064 105 I HN 0.159 nan 8.210 nan 0.000 0.414 106 A N 0.258 123.162 122.820 0.139 0.000 1.933 106 A HA -0.239 4.118 4.320 0.062 0.000 0.218 106 A C 2.233 179.934 177.584 0.195 0.000 1.175 106 A CA 1.458 53.613 52.037 0.196 0.000 0.628 106 A CB -0.515 18.558 19.000 0.121 0.000 0.814 106 A HN 0.462 nan 8.150 nan 0.000 0.444 107 Q N -0.347 119.523 119.800 0.117 0.000 2.046 107 Q HA -0.063 4.314 4.340 0.062 0.000 0.200 107 Q C 2.077 178.152 176.000 0.125 0.000 0.975 107 Q CA 1.443 57.304 55.803 0.096 0.000 0.836 107 Q CB -0.344 28.449 28.738 0.092 0.000 0.896 107 Q HN 0.659 nan 8.270 nan 0.000 0.428 108 L N 0.306 121.596 121.223 0.112 0.000 2.046 108 L HA -0.216 4.161 4.340 0.062 0.000 0.208 108 L C 2.339 179.393 176.870 0.305 0.000 1.077 108 L CA 1.002 55.914 54.840 0.120 0.000 0.747 108 L CB -0.423 41.522 42.059 -0.190 0.000 0.896 108 L HN 0.261 nan 8.230 nan 0.000 0.432 109 L N -0.612 120.777 121.223 0.278 0.000 1.994 109 L HA -0.138 4.239 4.340 0.062 0.000 0.208 109 L C 2.714 179.763 176.870 0.299 0.000 1.071 109 L CA 1.483 56.554 54.840 0.384 0.000 0.745 109 L CB -1.206 41.125 42.059 0.453 0.000 0.892 109 L HN 0.319 nan 8.230 nan 0.000 0.431 110 G N -0.424 108.363 108.800 -0.021 0.000 2.469 110 G HA2 -0.309 3.688 3.960 0.062 0.000 0.219 110 G HA3 -0.309 3.688 3.960 0.062 0.000 0.219 110 G C 1.740 176.600 174.900 -0.066 0.000 1.150 110 G CA 0.960 45.701 45.100 -0.599 0.000 0.763 110 G HN 0.491 nan 8.290 nan 0.000 0.561 111 A N 1.134 124.002 122.820 0.081 0.000 1.877 111 A HA 0.254 4.612 4.320 0.062 0.000 0.216 111 A C 2.850 180.521 177.584 0.146 0.000 1.186 111 A CA 2.386 54.494 52.037 0.118 0.000 0.620 111 A CB -0.865 18.260 19.000 0.208 0.000 0.822 111 A HN 0.851 nan 8.150 nan 0.000 0.443 112 A N -1.381 121.600 122.820 0.268 0.000 1.877 112 A HA -0.081 4.276 4.320 0.062 0.000 0.216 112 A C 2.144 179.922 177.584 0.323 0.000 1.186 112 A CA 1.545 53.730 52.037 0.247 0.000 0.620 112 A CB -0.733 18.458 19.000 0.318 0.000 0.822 112 A HN 0.645 nan 8.150 nan 0.000 0.443 113 F N 0.670 120.752 119.950 0.221 0.000 2.146 113 F HA -0.002 4.563 4.527 0.063 0.000 0.298 113 F C 2.378 178.339 175.800 0.268 0.000 1.096 113 F CA 1.143 59.357 58.000 0.356 0.000 1.275 113 F CB -0.262 39.035 39.000 0.494 0.000 1.008 113 F HN 0.280 nan 8.300 nan 0.000 0.480 114 G N -1.098 107.649 108.800 -0.088 0.000 2.418 114 G HA2 -0.325 3.673 3.960 0.062 0.000 0.217 114 G HA3 -0.325 3.673 3.960 0.062 0.000 0.217 114 G C 1.735 176.370 174.900 -0.441 0.000 1.158 114 G CA 0.954 45.497 45.100 -0.929 0.000 0.771 114 G HN 0.427 nan 8.290 nan 0.000 0.545 115 S N -0.518 115.077 115.700 -0.175 0.000 2.383 115 S HA -0.075 4.433 4.470 0.062 0.000 0.227 115 S C 2.022 176.601 174.600 -0.035 0.000 1.026 115 S CA 1.201 59.339 58.200 -0.104 0.000 0.981 115 S CB -0.369 62.816 63.200 -0.025 0.000 0.818 115 S HN 0.347 nan 8.310 nan 0.000 0.472 116 F N 1.715 121.600 119.950 -0.108 0.000 2.113 116 F HA 0.044 4.608 4.527 0.063 0.000 0.297 116 F C 1.616 177.300 175.800 -0.193 0.000 1.103 116 F CA 1.117 59.049 58.000 -0.114 0.000 1.248 116 F CB -0.464 38.556 39.000 0.034 0.000 0.999 116 F HN 0.201 nan 8.300 nan 0.000 0.475 117 I N -0.407 119.960 120.570 -0.338 0.000 2.394 117 I HA -0.209 3.998 4.170 0.062 0.000 0.251 117 I C 2.170 178.188 176.117 -0.166 0.000 1.136 117 I CA 1.034 62.149 61.300 -0.309 0.000 1.425 117 I CB -1.102 36.859 38.000 -0.065 0.000 1.079 117 I HN 0.205 nan 8.210 nan 0.000 0.425 118 F N 0.481 120.226 119.950 -0.342 0.000 2.163 118 F HA -0.171 4.394 4.527 0.063 0.000 0.297 118 F C 2.221 177.727 175.800 -0.490 0.000 1.094 118 F CA 1.121 58.737 58.000 -0.639 0.000 1.290 118 F CB -0.300 38.065 39.000 -1.058 0.000 1.017 118 F HN 0.045 nan 8.300 nan 0.000 0.483 119 L N 0.560 121.513 121.223 -0.450 0.000 2.187 119 L HA -0.204 4.174 4.340 0.062 0.000 0.213 119 L C 2.108 178.630 176.870 -0.580 0.000 1.100 119 L CA 1.725 56.265 54.840 -0.500 0.000 0.765 119 L CB -0.843 40.933 42.059 -0.472 0.000 0.904 119 L HN 0.190 nan 8.230 nan 0.000 0.437 120 Q N -1.492 117.940 119.800 -0.613 0.000 2.187 120 Q HA -0.079 4.298 4.340 0.062 0.000 0.199 120 Q C 2.441 178.203 176.000 -0.396 0.000 0.957 120 Q CA 1.612 57.112 55.803 -0.505 0.000 0.857 120 Q CB -0.786 27.642 28.738 -0.516 0.000 0.929 120 Q HN 0.581 nan 8.270 nan 0.000 0.453 121 C N 0.500 119.534 119.300 -0.443 0.000 2.466 121 C HA 0.058 4.555 4.460 0.062 0.000 0.278 121 C C 2.523 177.244 174.990 -0.449 0.000 1.288 121 C CA 0.832 59.619 59.018 -0.385 0.000 1.722 121 C CB -0.899 26.625 27.740 -0.359 0.000 2.017 121 C HN 0.533 nan 8.230 nan 0.000 0.488 122 A N -0.493 121.920 122.820 -0.678 0.000 2.275 122 A HA 0.512 4.869 4.320 0.062 0.000 0.212 122 A C 1.148 178.512 177.584 -0.367 0.000 1.201 122 A CA 1.114 52.818 52.037 -0.555 0.000 0.843 122 A CB -0.716 17.809 19.000 -0.792 0.000 0.873 122 A HN 1.190 nan 8.150 nan 0.000 0.492 123 G N -0.805 107.787 108.800 -0.346 0.000 2.796 123 G HA2 -0.189 3.808 3.960 0.062 0.000 0.571 123 G HA3 -0.189 3.808 3.960 0.062 0.000 0.571 123 G C 0.566 175.324 174.900 -0.236 0.000 1.370 123 G CA -0.184 44.768 45.100 -0.248 0.000 0.856 123 G HN 0.690 nan 8.290 nan 0.000 0.538 124 I N 1.256 121.725 120.570 -0.168 0.000 3.001 124 I HA 0.093 4.300 4.170 0.062 0.000 0.268 124 I C 2.382 178.440 176.117 -0.098 0.000 1.267 124 I CA 1.815 63.038 61.300 -0.129 0.000 1.472 124 I CB -0.496 37.461 38.000 -0.072 0.000 1.089 124 I HN 0.760 nan 8.210 nan 0.000 0.468 125 G N 0.371 109.108 108.800 -0.104 0.000 2.448 125 G HA2 -0.245 3.752 3.960 0.062 0.000 0.219 125 G HA3 -0.245 3.752 3.960 0.062 0.000 0.219 125 G C 1.706 176.560 174.900 -0.077 0.000 1.127 125 G CA 0.614 45.666 45.100 -0.080 0.000 0.766 125 G HN 0.523 nan 8.290 nan 0.000 0.552 126 A N 0.659 123.416 122.820 -0.104 0.000 2.019 126 A HA 0.333 4.690 4.320 0.062 0.000 0.219 126 A C 2.600 180.164 177.584 -0.034 0.000 1.164 126 A CA 2.180 54.181 52.037 -0.060 0.000 0.644 126 A CB -0.329 18.612 19.000 -0.099 0.000 0.805 126 A HN 0.669 nan 8.150 nan 0.000 0.449 127 A N -0.990 121.800 122.820 -0.050 0.000 1.942 127 A HA 0.121 4.479 4.320 0.062 0.000 0.209 127 A C 2.262 179.834 177.584 -0.019 0.000 1.214 127 A CA 1.670 53.694 52.037 -0.022 0.000 0.686 127 A CB -0.800 18.200 19.000 -0.000 0.000 0.871 127 A HN 0.645 nan 8.150 nan 0.000 0.460 128 T N -3.400 111.139 114.554 -0.024 0.000 3.067 128 T HA 0.098 4.485 4.350 0.062 0.000 0.261 128 T C 1.327 176.008 174.700 -0.032 0.000 1.110 128 T CA 1.402 63.489 62.100 -0.022 0.000 1.113 128 T CB 0.256 69.113 68.868 -0.017 0.000 0.917 128 T HN 0.048 nan 8.240 nan 0.000 0.499 129 V N 0.326 120.217 119.914 -0.038 0.000 2.996 129 V HA 0.413 4.570 4.120 0.062 0.000 0.235 129 V C 2.704 178.770 176.094 -0.047 0.000 1.205 129 V CA 0.715 62.990 62.300 -0.042 0.000 1.225 129 V CB -0.326 31.471 31.823 -0.044 0.000 0.995 129 V HN 0.508 nan 8.190 nan 0.000 0.484 130 G N -0.276 108.498 108.800 -0.044 0.000 2.777 130 G HA2 0.297 4.294 3.960 0.062 0.000 0.211 130 G HA3 0.297 4.294 3.960 0.062 0.000 0.211 130 G C 1.383 176.256 174.900 -0.046 0.000 1.149 130 G CA 0.771 45.843 45.100 -0.046 0.000 0.785 130 G HN 0.975 nan 8.290 nan 0.000 0.536 131 G N 0.319 109.094 108.800 -0.042 0.000 2.187 131 G HA2 -0.318 3.679 3.960 0.062 0.000 0.261 131 G HA3 -0.318 3.679 3.960 0.062 0.000 0.261 131 G C 0.878 175.758 174.900 -0.033 0.000 1.000 131 G CA 0.389 45.463 45.100 -0.043 0.000 0.718 131 G HN 1.141 nan 8.290 nan 0.000 0.519 132 L N -2.851 118.354 121.223 -0.029 0.000 4.429 132 L HA -0.244 4.133 4.340 0.062 0.000 0.422 132 L C 1.901 178.722 176.870 -0.082 0.000 1.149 132 L CA 1.029 55.846 54.840 -0.039 0.000 0.972 132 L CB -1.344 40.703 42.059 -0.019 0.000 2.059 132 L HN 2.084 nan 8.230 nan 0.000 0.870 133 G N -1.032 107.730 108.800 -0.063 0.000 2.176 133 G HA2 -0.113 3.884 3.960 0.062 0.000 0.252 133 G HA3 -0.113 3.884 3.960 0.062 0.000 0.252 133 G C 0.419 175.321 174.900 0.003 0.000 1.024 133 G CA 0.428 45.507 45.100 -0.036 0.000 0.755 133 G HN 1.319 nan 8.290 nan 0.000 0.507 134 A N 0.442 123.265 122.820 0.006 0.000 2.477 134 A HA 0.637 4.995 4.320 0.062 0.000 0.246 134 A C 1.063 178.664 177.584 0.028 0.000 1.078 134 A CA 1.063 53.134 52.037 0.058 0.000 0.770 134 A CB 0.204 19.269 19.000 0.107 0.000 1.011 134 A HN 1.790 nan 8.150 nan 0.000 0.494 135 T N 0.089 114.600 114.554 -0.072 0.000 2.743 135 T HA 0.655 5.043 4.350 0.062 0.000 0.293 135 T C -0.167 174.426 174.700 -0.178 0.000 0.945 135 T CA 0.123 62.078 62.100 -0.243 0.000 1.030 135 T CB 1.005 69.459 68.868 -0.689 0.000 0.912 135 T HN 1.623 nan 8.240 nan 0.000 0.483 136 A N 4.395 127.193 122.820 -0.038 0.000 2.539 136 A HA 0.835 5.193 4.320 0.062 0.000 0.296 136 A C -3.054 174.493 177.584 -0.061 0.000 1.073 136 A CA -2.172 49.821 52.037 -0.073 0.000 0.700 136 A CB 1.018 19.872 19.000 -0.244 0.000 1.296 136 A HN 0.603 nan 8.150 nan 0.000 0.405 137 P HA 0.256 nan 4.420 nan 0.000 0.266 137 P C -0.786 176.531 177.300 0.028 0.000 1.195 137 P CA 0.503 63.592 63.100 -0.019 0.000 0.768 137 P CB 0.100 31.719 31.700 -0.135 0.000 0.838 138 F N 3.461 123.429 119.950 0.030 0.000 2.370 138 F HA 0.324 4.889 4.527 0.065 0.000 0.319 138 F C -1.488 174.412 175.800 0.168 0.000 1.129 138 F CA -2.150 55.907 58.000 0.096 0.000 1.109 138 F CB -0.447 38.620 39.000 0.112 0.000 1.262 138 F HN 0.224 nan 8.300 nan 0.000 0.534 139 P HA 0.081 nan 4.420 nan 0.000 0.253 139 P C 0.403 177.856 177.300 0.255 0.000 1.159 139 P CA 1.608 64.865 63.100 0.261 0.000 0.779 139 P CB -0.129 31.734 31.700 0.272 0.000 0.745 140 G N 3.128 112.013 108.800 0.142 0.000 2.176 140 G HA2 -0.186 3.812 3.960 0.062 0.000 0.232 140 G HA3 -0.186 3.812 3.960 0.062 0.000 0.232 140 G C 0.040 174.982 174.900 0.069 0.000 0.986 140 G CA -0.592 44.549 45.100 0.068 0.000 0.643 140 G HN 0.457 nan 8.290 nan 0.000 0.522 141 I N 2.793 123.440 120.570 0.128 0.000 2.312 141 I HA 0.434 4.642 4.170 0.062 0.000 0.290 141 I C 1.275 177.455 176.117 0.105 0.000 1.008 141 I CA -0.609 60.761 61.300 0.116 0.000 1.226 141 I CB 0.685 38.785 38.000 0.168 0.000 1.371 141 I HN 0.385 nan 8.210 nan 0.000 0.468 142 S N 5.890 121.653 115.700 0.106 0.000 2.617 142 S HA 0.066 4.573 4.470 0.062 0.000 0.259 142 S C 1.189 175.864 174.600 0.125 0.000 1.301 142 S CA -0.092 58.193 58.200 0.142 0.000 0.984 142 S CB 0.695 63.999 63.200 0.174 0.000 0.954 142 S HN 0.588 nan 8.310 nan 0.000 0.572 143 Y N 0.360 120.657 120.300 -0.005 0.000 2.181 143 Y HA -0.086 4.502 4.550 0.064 0.000 0.288 143 Y C 1.695 177.430 175.900 -0.275 0.000 1.146 143 Y CA 1.506 59.508 58.100 -0.163 0.000 1.164 143 Y CB -0.432 37.863 38.460 -0.275 0.000 0.982 143 Y HN 0.748 nan 8.280 nan 0.000 0.515 144 W N 0.646 122.051 121.300 0.174 0.000 2.584 144 W HA -0.061 4.636 4.660 0.062 0.000 0.264 144 W C 2.356 178.854 176.519 -0.034 0.000 1.264 144 W CA 0.955 58.334 57.345 0.056 0.000 1.306 144 W CB -0.139 29.393 29.460 0.121 0.000 1.110 144 W HN 0.127 nan 8.180 nan 0.000 0.606 145 Q N 0.033 119.922 119.800 0.147 0.000 2.083 145 Q HA -0.119 4.258 4.340 0.062 0.000 0.198 145 Q C 2.491 178.490 176.000 -0.002 0.000 0.969 145 Q CA 1.556 57.405 55.803 0.077 0.000 0.838 145 Q CB -0.565 28.216 28.738 0.071 0.000 0.900 145 Q HN 0.280 nan 8.270 nan 0.000 0.436 146 A N 0.791 123.567 122.820 -0.074 0.000 1.930 146 A HA -0.207 4.151 4.320 0.062 0.000 0.217 146 A C 2.051 179.510 177.584 -0.209 0.000 1.175 146 A CA 1.452 53.411 52.037 -0.129 0.000 0.627 146 A CB -0.451 18.436 19.000 -0.189 0.000 0.815 146 A HN 0.348 nan 8.150 nan 0.000 0.443 147 M N -0.667 118.756 119.600 -0.296 0.000 2.065 147 M HA -0.118 4.400 4.480 0.062 0.000 0.259 147 M C 1.875 178.129 176.300 -0.075 0.000 1.069 147 M CA 1.870 57.011 55.300 -0.265 0.000 1.110 147 M CB -0.552 31.904 32.600 -0.240 0.000 1.328 147 M HN 0.324 nan 8.290 nan 0.000 0.405 148 L N 0.409 121.636 121.223 0.006 0.000 2.046 148 L HA -0.040 4.337 4.340 0.062 0.000 0.208 148 L C 2.355 179.216 176.870 -0.014 0.000 1.077 148 L CA 2.283 57.135 54.840 0.020 0.000 0.747 148 L CB -1.333 40.750 42.059 0.039 0.000 0.896 148 L HN 0.384 nan 8.230 nan 0.000 0.432 149 A N -0.946 121.857 122.820 -0.028 0.000 1.908 149 A HA -0.187 4.171 4.320 0.062 0.000 0.218 149 A C 2.148 179.714 177.584 -0.029 0.000 1.181 149 A CA 1.716 53.733 52.037 -0.035 0.000 0.627 149 A CB -0.568 18.406 19.000 -0.042 0.000 0.818 149 A HN 0.538 nan 8.150 nan 0.000 0.445 150 E N -0.222 119.957 120.200 -0.035 0.000 2.150 150 E HA -0.126 4.261 4.350 0.062 0.000 0.193 150 E C 2.292 178.894 176.600 0.003 0.000 0.985 150 E CA 1.548 57.939 56.400 -0.016 0.000 0.814 150 E CB -0.566 29.107 29.700 -0.046 0.000 0.752 150 E HN 0.658 nan 8.360 nan 0.000 0.466 151 V N -1.211 118.706 119.914 0.004 0.000 2.488 151 V HA -0.107 4.051 4.120 0.062 0.000 0.246 151 V C 2.284 178.424 176.094 0.076 0.000 1.046 151 V CA 1.037 63.362 62.300 0.042 0.000 1.053 151 V CB -0.536 31.308 31.823 0.035 0.000 0.679 151 V HN -0.006 nan 8.190 nan 0.000 0.458 152 V N 1.944 121.875 119.914 0.029 0.000 2.358 152 V HA -0.050 4.107 4.120 0.062 0.000 0.246 152 V C 2.951 179.105 176.094 0.100 0.000 1.047 152 V CA 2.250 64.570 62.300 0.033 0.000 1.035 152 V CB -1.532 30.276 31.823 -0.024 0.000 0.658 152 V HN 0.656 nan 8.190 nan 0.000 0.452 153 G N -0.146 108.681 108.800 0.045 0.000 2.433 153 G HA2 -0.230 3.767 3.960 0.062 0.000 0.216 153 G HA3 -0.230 3.767 3.960 0.062 0.000 0.216 153 G C 1.666 176.593 174.900 0.045 0.000 1.186 153 G CA 1.504 46.619 45.100 0.025 0.000 0.779 153 G HN 0.474 nan 8.290 nan 0.000 0.543 154 T N 0.717 115.301 114.554 0.051 0.000 2.962 154 T HA -0.068 4.319 4.350 0.062 0.000 0.270 154 T C 1.862 176.600 174.700 0.063 0.000 1.088 154 T CA 0.833 62.956 62.100 0.037 0.000 1.127 154 T CB -0.209 68.679 68.868 0.034 0.000 0.883 154 T HN 0.260 nan 8.240 nan 0.000 0.493 155 F N 1.740 121.680 119.950 -0.017 0.000 2.102 155 F HA -0.029 4.534 4.527 0.060 0.000 0.298 155 F C 1.914 177.708 175.800 -0.010 0.000 1.105 155 F CA 0.782 58.777 58.000 -0.007 0.000 1.239 155 F CB -0.408 38.591 39.000 -0.001 0.000 0.991 155 F HN 0.040 nan 8.300 nan 0.000 0.474 156 L N 0.192 121.490 121.223 0.126 0.000 2.017 156 L HA -0.130 4.247 4.340 0.062 0.000 0.208 156 L C 2.250 179.071 176.870 -0.081 0.000 1.073 156 L CA 1.704 56.557 54.840 0.022 0.000 0.745 156 L CB -1.301 40.803 42.059 0.076 0.000 0.894 156 L HN 0.340 nan 8.230 nan 0.000 0.432 157 L N -0.798 120.389 121.223 -0.060 0.000 1.990 157 L HA -0.249 4.128 4.340 0.062 0.000 0.213 157 L C 2.441 179.237 176.870 -0.123 0.000 1.072 157 L CA 2.548 57.342 54.840 -0.076 0.000 0.755 157 L CB -0.759 41.266 42.059 -0.057 0.000 0.889 157 L HN 0.444 nan 8.230 nan 0.000 0.432 158 M N -0.788 118.718 119.600 -0.158 0.000 2.132 158 M HA -0.131 4.386 4.480 0.062 0.000 0.263 158 M C 2.180 178.314 176.300 -0.277 0.000 1.065 158 M CA 1.732 56.913 55.300 -0.198 0.000 1.122 158 M CB -0.536 31.957 32.600 -0.179 0.000 1.365 158 M HN 0.388 nan 8.290 nan 0.000 0.411 159 I N -0.768 119.578 120.570 -0.374 0.000 2.454 159 I HA -0.280 3.927 4.170 0.062 0.000 0.254 159 I C 1.376 177.326 176.117 -0.279 0.000 1.156 159 I CA 1.358 62.435 61.300 -0.371 0.000 1.433 159 I CB -0.156 37.559 38.000 -0.474 0.000 1.082 159 I HN 0.318 nan 8.210 nan 0.000 0.432 160 T N 1.192 115.625 114.554 -0.202 0.000 2.812 160 T HA -0.072 4.315 4.350 0.062 0.000 0.264 160 T C 1.870 176.469 174.700 -0.168 0.000 1.042 160 T CA 1.433 63.449 62.100 -0.139 0.000 1.140 160 T CB -0.163 68.656 68.868 -0.082 0.000 0.870 160 T HN 0.294 nan 8.240 nan 0.000 0.445 161 I N 0.901 121.363 120.570 -0.179 0.000 2.226 161 I HA -0.187 4.020 4.170 0.062 0.000 0.245 161 I C 2.516 178.487 176.117 -0.244 0.000 1.100 161 I CA 1.009 62.206 61.300 -0.172 0.000 1.374 161 I CB -0.310 37.595 38.000 -0.157 0.000 1.057 161 I HN 0.227 nan 8.210 nan 0.000 0.413 162 M N 0.201 119.576 119.600 -0.375 0.000 2.086 162 M HA -0.120 4.398 4.480 0.062 0.000 0.261 162 M C 2.424 178.282 176.300 -0.736 0.000 1.067 162 M CA 2.000 56.937 55.300 -0.605 0.000 1.116 162 M CB -1.787 30.272 32.600 -0.901 0.000 1.348 162 M HN 0.309 nan 8.290 nan 0.000 0.407 163 G N -0.762 107.643 108.800 -0.659 0.000 2.403 163 G HA2 -0.132 3.865 3.960 0.062 0.000 0.216 163 G HA3 -0.132 3.865 3.960 0.062 0.000 0.216 163 G C 1.597 176.424 174.900 -0.123 0.000 1.154 163 G CA 0.282 45.192 45.100 -0.317 0.000 0.784 163 G HN 0.454 nan 8.290 nan 0.000 0.538 164 I N -0.329 120.172 120.570 -0.115 0.000 3.941 164 I HA 0.372 4.579 4.170 0.062 0.000 0.321 164 I C 2.236 178.336 176.117 -0.028 0.000 1.284 164 I CA 0.649 61.924 61.300 -0.042 0.000 1.226 164 I CB 0.515 38.509 38.000 -0.010 0.000 1.045 164 I HN 0.204 nan 8.210 nan 0.000 0.420 165 A N -0.818 121.962 122.820 -0.067 0.000 2.141 165 A HA 0.204 4.561 4.320 0.062 0.000 0.201 165 A C 1.739 179.299 177.584 -0.040 0.000 1.344 165 A CA 0.227 52.238 52.037 -0.043 0.000 0.971 165 A CB 0.124 19.092 19.000 -0.054 0.000 1.035 165 A HN 0.150 nan 8.150 nan 0.000 0.480 166 V N 0.309 120.174 119.914 -0.081 0.000 2.581 166 V HA 0.007 4.165 4.120 0.062 0.000 0.240 166 V C 0.752 176.836 176.094 -0.017 0.000 1.054 166 V CA 0.636 62.903 62.300 -0.056 0.000 1.076 166 V CB -0.320 31.442 31.823 -0.102 0.000 0.748 166 V HN 0.511 nan 8.190 nan 0.000 0.474 167 D N 0.929 121.314 120.400 -0.025 0.000 2.458 167 D HA -0.044 4.633 4.640 0.062 0.000 0.243 167 D C 0.807 177.134 176.300 0.047 0.000 1.146 167 D CA 0.101 54.137 54.000 0.060 0.000 0.877 167 D CB 1.648 42.526 40.800 0.130 0.000 1.176 167 D HN 0.301 nan 8.370 nan 0.000 0.461 168 E N 2.757 122.988 120.200 0.052 0.000 2.333 168 E HA -0.133 4.254 4.350 0.062 0.000 0.198 168 E C 1.448 178.073 176.600 0.041 0.000 1.007 168 E CA 0.879 57.304 56.400 0.042 0.000 0.845 168 E CB 0.027 29.750 29.700 0.038 0.000 0.766 168 E HN 0.439 nan 8.360 nan 0.000 0.507 169 R N 0.343 120.869 120.500 0.044 0.000 2.317 169 R HA 0.326 4.704 4.340 0.062 0.000 0.208 169 R C 0.420 176.739 176.300 0.033 0.000 0.914 169 R CA 0.208 56.330 56.100 0.036 0.000 1.060 169 R CB 0.319 30.639 30.300 0.032 0.000 1.015 169 R HN 0.025 nan 8.270 nan 0.000 0.498 170 A N 2.757 125.599 122.820 0.037 0.000 2.520 170 A HA 0.180 4.538 4.320 0.062 0.000 0.235 170 A C -2.038 175.577 177.584 0.053 0.000 1.065 170 A CA -0.894 51.163 52.037 0.033 0.000 0.764 170 A CB -0.185 18.834 19.000 0.032 0.000 1.002 170 A HN -0.031 nan 8.150 nan 0.000 0.502 171 P HA 0.187 nan 4.420 nan 0.000 0.271 171 P C -0.598 176.870 177.300 0.279 0.000 1.233 171 P CA -0.028 63.141 63.100 0.115 0.000 0.764 171 P CB 0.425 32.071 31.700 -0.090 0.000 0.825 172 K N 2.287 122.823 120.400 0.226 0.000 2.451 172 K HA 0.281 4.638 4.320 0.062 0.000 0.280 172 K C 1.370 178.096 176.600 0.211 0.000 1.020 172 K CA 0.910 57.312 56.287 0.190 0.000 1.008 172 K CB -0.128 32.444 32.500 0.121 0.000 0.917 172 K HN 0.779 nan 8.250 nan 0.000 0.478 173 G N 2.470 111.361 108.800 0.152 0.000 2.213 173 G HA2 -0.279 3.719 3.960 0.062 0.000 0.236 173 G HA3 -0.279 3.719 3.960 0.062 0.000 0.236 173 G C 0.561 175.492 174.900 0.051 0.000 0.991 173 G CA -0.148 45.007 45.100 0.092 0.000 0.629 173 G HN 0.582 nan 8.290 nan 0.000 0.517 174 F N 1.385 121.409 119.950 0.124 0.000 2.569 174 F HA 0.457 5.019 4.527 0.058 0.000 0.295 174 F C 2.811 178.654 175.800 0.072 0.000 1.115 174 F CA 1.304 59.374 58.000 0.118 0.000 1.450 174 F CB -0.141 38.902 39.000 0.072 0.000 1.107 174 F HN 0.302 nan 8.300 nan 0.000 0.563 175 A N 0.788 123.705 122.820 0.161 0.000 1.884 175 A HA -0.190 4.167 4.320 0.062 0.000 0.219 175 A C 2.587 180.139 177.584 -0.054 0.000 1.197 175 A CA 2.178 54.234 52.037 0.032 0.000 0.637 175 A CB -1.581 17.404 19.000 -0.025 0.000 0.827 175 A HN 0.401 nan 8.150 nan 0.000 0.450 176 G N -0.248 108.386 108.800 -0.277 0.000 2.514 176 G HA2 -0.253 3.744 3.960 0.062 0.000 0.217 176 G HA3 -0.253 3.744 3.960 0.062 0.000 0.217 176 G C 1.510 176.415 174.900 0.008 0.000 1.198 176 G CA 1.418 46.245 45.100 -0.454 0.000 0.780 176 G HN 0.530 nan 8.290 nan 0.000 0.565 177 I N 0.831 121.559 120.570 0.264 0.000 2.315 177 I HA -0.058 4.149 4.170 0.062 0.000 0.248 177 I C 2.376 178.608 176.117 0.190 0.000 1.117 177 I CA 0.534 62.003 61.300 0.283 0.000 1.404 177 I CB -0.128 38.038 38.000 0.277 0.000 1.071 177 I HN 0.076 nan 8.210 nan 0.000 0.419 178 I N 0.445 121.119 120.570 0.174 0.000 2.202 178 I HA -0.255 3.952 4.170 0.062 0.000 0.242 178 I C 2.599 178.758 176.117 0.070 0.000 1.091 178 I CA 1.593 62.970 61.300 0.128 0.000 1.368 178 I CB -1.172 36.907 38.000 0.131 0.000 1.058 178 I HN 0.210 nan 8.210 nan 0.000 0.410 179 I N 0.858 121.454 120.570 0.043 0.000 2.179 179 I HA -0.221 3.986 4.170 0.062 0.000 0.242 179 I C 2.705 178.838 176.117 0.027 0.000 1.088 179 I CA 1.613 62.920 61.300 0.012 0.000 1.357 179 I CB -0.869 37.122 38.000 -0.014 0.000 1.051 179 I HN 0.231 nan 8.210 nan 0.000 0.409 180 G N 1.066 109.900 108.800 0.057 0.000 2.433 180 G HA2 -0.196 3.801 3.960 0.062 0.000 0.216 180 G HA3 -0.196 3.801 3.960 0.062 0.000 0.216 180 G C 1.693 176.615 174.900 0.036 0.000 1.186 180 G CA 0.527 45.669 45.100 0.070 0.000 0.779 180 G HN 0.270 nan 8.290 nan 0.000 0.543 181 L N 0.488 121.743 121.223 0.055 0.000 2.131 181 L HA -0.084 4.294 4.340 0.062 0.000 0.210 181 L C 3.159 180.031 176.870 0.003 0.000 1.092 181 L CA 1.409 56.262 54.840 0.023 0.000 0.759 181 L CB -0.741 41.361 42.059 0.073 0.000 0.903 181 L HN 0.190 nan 8.230 nan 0.000 0.435 182 T N -0.498 114.062 114.554 0.011 0.000 2.708 182 T HA -0.150 4.237 4.350 0.062 0.000 0.266 182 T C 2.033 176.717 174.700 -0.026 0.000 1.037 182 T CA 1.291 63.388 62.100 -0.006 0.000 1.146 182 T CB -0.186 68.677 68.868 -0.008 0.000 0.865 182 T HN 0.059 nan 8.240 nan 0.000 0.435 183 V N 1.767 121.664 119.914 -0.028 0.000 2.343 183 V HA -0.184 3.973 4.120 0.062 0.000 0.247 183 V C 2.888 178.944 176.094 -0.065 0.000 1.051 183 V CA 1.681 63.949 62.300 -0.053 0.000 1.036 183 V CB -1.217 30.584 31.823 -0.036 0.000 0.654 183 V HN 0.533 nan 8.190 nan 0.000 0.451 184 A N 0.436 123.228 122.820 -0.048 0.000 1.940 184 A HA -0.137 4.220 4.320 0.062 0.000 0.219 184 A C 2.390 179.945 177.584 -0.049 0.000 1.176 184 A CA 2.079 54.083 52.037 -0.056 0.000 0.631 184 A CB -1.117 17.812 19.000 -0.117 0.000 0.814 184 A HN 0.546 nan 8.150 nan 0.000 0.446 185 G N -0.262 108.512 108.800 -0.045 0.000 2.394 185 G HA2 -0.093 3.904 3.960 0.062 0.000 0.215 185 G HA3 -0.093 3.904 3.960 0.062 0.000 0.215 185 G C 1.512 176.375 174.900 -0.062 0.000 1.165 185 G CA 0.969 46.045 45.100 -0.040 0.000 0.784 185 G HN 0.473 nan 8.290 nan 0.000 0.535 186 I N 0.624 121.151 120.570 -0.071 0.000 2.226 186 I HA -0.120 4.087 4.170 0.062 0.000 0.245 186 I C 2.583 178.612 176.117 -0.146 0.000 1.100 186 I CA 0.833 62.077 61.300 -0.094 0.000 1.374 186 I CB -0.149 37.800 38.000 -0.085 0.000 1.057 186 I HN 0.124 nan 8.210 nan 0.000 0.413 187 I N 0.243 120.724 120.570 -0.148 0.000 2.361 187 I HA -0.249 3.958 4.170 0.062 0.000 0.251 187 I C 2.439 178.441 176.117 -0.193 0.000 1.133 187 I CA 1.327 62.520 61.300 -0.179 0.000 1.413 187 I CB -0.559 37.374 38.000 -0.112 0.000 1.073 187 I HN 0.254 nan 8.210 nan 0.000 0.424 188 T N -0.574 113.915 114.554 -0.108 0.000 2.746 188 T HA -0.200 4.188 4.350 0.062 0.000 0.267 188 T C 1.981 176.534 174.700 -0.245 0.000 1.039 188 T CA 2.178 64.227 62.100 -0.085 0.000 1.142 188 T CB -0.317 68.538 68.868 -0.021 0.000 0.866 188 T HN 0.509 nan 8.240 nan 0.000 0.444 189 T N 0.045 114.459 114.554 -0.233 0.000 3.010 189 T HA 0.111 4.498 4.350 0.062 0.000 0.252 189 T C 1.599 176.087 174.700 -0.354 0.000 1.047 189 T CA 0.166 62.114 62.100 -0.254 0.000 1.140 189 T CB -0.180 68.601 68.868 -0.145 0.000 0.885 189 T HN 0.072 nan 8.240 nan 0.000 0.464 190 L N 1.573 122.592 121.223 -0.341 0.000 2.591 190 L HA 0.485 4.863 4.340 0.062 0.000 0.228 190 L C 2.496 179.045 176.870 -0.535 0.000 1.133 190 L CA 0.601 55.235 54.840 -0.344 0.000 0.880 190 L CB -0.850 41.084 42.059 -0.209 0.000 1.033 190 L HN 0.479 nan 8.230 nan 0.000 0.450 191 G N -0.322 107.966 108.800 -0.853 0.000 2.421 191 G HA2 -0.336 3.661 3.960 0.062 0.000 0.216 191 G HA3 -0.336 3.661 3.960 0.062 0.000 0.216 191 G C 1.351 175.250 174.900 -1.667 0.000 1.171 191 G CA 0.574 44.892 45.100 -1.302 0.000 0.775 191 G HN 0.432 nan 8.290 nan 0.000 0.543 192 N N -0.228 117.318 118.700 -1.923 0.000 2.485 192 N HA 0.228 5.005 4.740 0.062 0.000 0.199 192 N C 1.459 176.222 175.510 -1.244 0.000 1.236 192 N CA -0.001 51.957 53.050 -1.819 0.000 0.852 192 N CB -0.018 37.727 38.487 -1.236 0.000 1.018 192 N HN 0.397 nan 8.380 nan 0.000 0.457 193 I N -2.342 117.791 120.570 -0.728 0.000 3.570 193 I HA 0.023 4.230 4.170 0.062 0.000 0.270 193 I C 1.180 177.324 176.117 0.044 0.000 1.162 193 I CA 0.338 61.543 61.300 -0.159 0.000 1.413 193 I CB 0.275 38.214 38.000 -0.101 0.000 1.437 193 I HN 0.159 nan 8.210 nan 0.000 0.457 194 S N -0.767 114.931 115.700 -0.003 0.000 2.733 194 S HA 0.378 4.885 4.470 0.062 0.000 0.247 194 S C 1.288 176.017 174.600 0.215 0.000 1.043 194 S CA 0.433 58.745 58.200 0.186 0.000 1.066 194 S CB 1.341 64.631 63.200 0.150 0.000 1.045 194 S HN 0.560 nan 8.310 nan 0.000 0.586 195 G N 1.332 110.176 108.800 0.075 0.000 2.217 195 G HA2 -0.268 3.729 3.960 0.062 0.000 0.246 195 G HA3 -0.268 3.729 3.960 0.062 0.000 0.246 195 G C 0.304 175.156 174.900 -0.080 0.000 0.990 195 G CA 0.123 45.294 45.100 0.117 0.000 0.627 195 G HN 1.704 nan 8.290 nan 0.000 0.522 196 S N -0.860 114.770 115.700 -0.117 0.000 3.572 196 S HA -0.189 4.318 4.470 0.062 0.000 0.394 196 S C 1.605 176.085 174.600 -0.200 0.000 0.923 196 S CA 1.580 59.685 58.200 -0.158 0.000 1.291 196 S CB -1.315 61.741 63.200 -0.240 0.000 0.914 196 S HN 2.206 nan 8.310 nan 0.000 0.545 197 S N 2.334 117.951 115.700 -0.140 0.000 2.335 197 S HA 0.087 4.594 4.470 0.062 0.000 0.217 197 S C 1.556 176.084 174.600 -0.121 0.000 1.032 197 S CA 1.445 59.536 58.200 -0.181 0.000 0.985 197 S CB -0.497 62.581 63.200 -0.203 0.000 0.896 197 S HN 1.442 nan 8.310 nan 0.000 0.445 198 L N -0.130 121.075 121.223 -0.030 0.000 4.988 198 L HA -0.191 4.186 4.340 0.062 0.000 0.439 198 L C -0.099 176.764 176.870 -0.012 0.000 1.080 198 L CA 0.688 55.513 54.840 -0.026 0.000 1.018 198 L CB -2.238 39.780 42.059 -0.069 0.000 1.945 198 L HN 0.480 nan 8.230 nan 0.000 0.782 199 N N -0.882 117.817 118.700 -0.001 0.000 2.599 199 N HA 0.305 5.082 4.740 0.062 0.000 0.283 199 N C -2.101 173.443 175.510 0.057 0.000 1.160 199 N CA -1.420 51.645 53.050 0.025 0.000 0.869 199 N CB 2.018 40.519 38.487 0.024 0.000 1.448 199 N HN -0.342 nan 8.380 nan 0.000 0.535 200 P HA -0.089 nan 4.420 nan 0.000 0.216 200 P C 0.923 178.383 177.300 0.266 0.000 1.150 200 P CA 1.507 64.678 63.100 0.118 0.000 0.843 200 P CB 0.411 32.147 31.700 0.061 0.000 0.787 201 A N -0.192 122.748 122.820 0.200 0.000 1.929 201 A HA -0.164 4.193 4.320 0.062 0.000 0.216 201 A C 2.376 180.095 177.584 0.225 0.000 1.176 201 A CA 1.064 53.249 52.037 0.246 0.000 0.628 201 A CB -1.053 18.049 19.000 0.170 0.000 0.816 201 A HN -0.017 nan 8.150 nan 0.000 0.444 202 R N -0.048 120.535 120.500 0.137 0.000 2.127 202 R HA -0.123 4.254 4.340 0.062 0.000 0.238 202 R C 1.577 177.895 176.300 0.030 0.000 1.134 202 R CA 2.182 58.340 56.100 0.097 0.000 0.975 202 R CB -0.773 29.575 30.300 0.079 0.000 0.865 202 R HN 0.479 nan 8.270 nan 0.000 0.447 203 T N 0.550 115.104 114.554 -0.000 0.000 2.894 203 T HA -0.047 4.340 4.350 0.062 0.000 0.258 203 T C 1.338 175.912 174.700 -0.211 0.000 1.043 203 T CA 0.878 62.847 62.100 -0.218 0.000 1.141 203 T CB -0.381 68.308 68.868 -0.299 0.000 0.873 203 T HN 0.232 nan 8.240 nan 0.000 0.449 204 F N 2.622 122.554 119.950 -0.031 0.000 2.065 204 F HA -0.080 4.484 4.527 0.061 0.000 0.298 204 F C 2.340 178.169 175.800 0.048 0.000 1.112 204 F CA 1.536 59.530 58.000 -0.010 0.000 1.212 204 F CB -1.042 38.052 39.000 0.156 0.000 0.975 204 F HN 0.170 nan 8.300 nan 0.000 0.476 205 G N 0.420 109.245 108.800 0.042 0.000 2.628 205 G HA2 -0.289 3.709 3.960 0.062 0.000 0.217 205 G HA3 -0.289 3.709 3.960 0.062 0.000 0.217 205 G C -0.613 174.231 174.900 -0.093 0.000 1.240 205 G CA 1.258 46.333 45.100 -0.041 0.000 0.792 205 G HN 0.319 nan 8.290 nan 0.000 0.593 206 P HA -0.129 nan 4.420 nan 0.000 0.215 206 P C 1.444 178.745 177.300 0.002 0.000 1.157 206 P CA 1.102 64.193 63.100 -0.015 0.000 0.868 206 P CB -0.123 31.575 31.700 -0.003 0.000 0.788 207 Y N -0.681 119.401 120.300 -0.362 0.000 2.081 207 Y HA -0.187 4.400 4.550 0.061 0.000 0.280 207 Y C 2.319 177.918 175.900 -0.503 0.000 1.163 207 Y CA 0.702 58.411 58.100 -0.652 0.000 1.135 207 Y CB -1.586 36.124 38.460 -1.249 0.000 0.970 207 Y HN -0.139 nan 8.280 nan 0.000 0.498 208 L N 0.750 121.862 121.223 -0.184 0.000 1.956 208 L HA -0.279 4.098 4.340 0.062 0.000 0.216 208 L C 1.795 178.704 176.870 0.065 0.000 1.073 208 L CA 2.262 57.122 54.840 0.033 0.000 0.762 208 L CB -1.194 40.721 42.059 -0.239 0.000 0.889 208 L HN 0.127 nan 8.230 nan 0.000 0.433 209 N N -0.366 118.394 118.700 0.100 0.000 2.205 209 N HA -0.188 4.590 4.740 0.062 0.000 0.186 209 N C 1.470 177.146 175.510 0.278 0.000 1.015 209 N CA 1.405 54.642 53.050 0.311 0.000 0.862 209 N CB -0.299 38.382 38.487 0.323 0.000 0.986 209 N HN 0.475 nan 8.380 nan 0.000 0.429 210 D N -0.382 120.074 120.400 0.093 0.000 2.178 210 D HA -0.072 4.605 4.640 0.062 0.000 0.202 210 D C 1.802 178.108 176.300 0.010 0.000 0.974 210 D CA 0.616 54.636 54.000 0.033 0.000 0.841 210 D CB 0.049 40.802 40.800 -0.078 0.000 0.953 210 D HN 0.239 nan 8.370 nan 0.000 0.478 211 M N -0.420 119.177 119.600 -0.004 0.000 2.193 211 M HA -0.048 4.470 4.480 0.062 0.000 0.265 211 M C 1.693 177.978 176.300 -0.025 0.000 1.071 211 M CA 1.234 56.544 55.300 0.017 0.000 1.140 211 M CB 0.086 32.777 32.600 0.152 0.000 1.369 211 M HN -0.011 nan 8.290 nan 0.000 0.423 212 I N -0.286 120.228 120.570 -0.094 0.000 2.315 212 I HA -0.228 3.979 4.170 0.062 0.000 0.248 212 I C 0.992 176.807 176.117 -0.503 0.000 1.117 212 I CA 1.217 62.304 61.300 -0.356 0.000 1.404 212 I CB -0.153 37.489 38.000 -0.596 0.000 1.071 212 I HN 0.230 nan 8.210 nan 0.000 0.419 213 F N 0.559 120.535 119.950 0.043 0.000 2.653 213 F HA 0.502 5.066 4.527 0.063 0.000 0.304 213 F C 0.585 176.389 175.800 0.008 0.000 1.092 213 F CA -0.235 57.785 58.000 0.034 0.000 1.279 213 F CB 0.136 39.164 39.000 0.047 0.000 1.044 213 F HN -0.129 nan 8.300 nan 0.000 0.564 214 A N -0.571 122.310 122.820 0.101 0.000 2.574 214 A HA 0.602 4.959 4.320 0.062 0.000 0.297 214 A C 0.698 178.288 177.584 0.010 0.000 1.062 214 A CA -0.295 51.773 52.037 0.051 0.000 0.686 214 A CB 0.349 19.375 19.000 0.042 0.000 1.285 214 A HN 0.124 nan 8.150 nan 0.000 0.403 215 G N 1.071 109.872 108.800 0.001 0.000 3.302 215 G HA2 0.355 4.353 3.960 0.062 0.000 0.220 215 G HA3 0.355 4.353 3.960 0.062 0.000 0.220 215 G C 0.303 175.192 174.900 -0.018 0.000 1.297 215 G CA 0.882 45.977 45.100 -0.008 0.000 1.213 215 G HN 0.697 nan 8.290 nan 0.000 0.508 216 T N 0.391 114.925 114.554 -0.032 0.000 2.909 216 T HA 0.360 4.747 4.350 0.062 0.000 0.289 216 T C -0.582 174.067 174.700 -0.086 0.000 1.005 216 T CA -0.165 61.892 62.100 -0.072 0.000 1.084 216 T CB 1.850 70.652 68.868 -0.109 0.000 0.975 216 T HN 0.162 nan 8.240 nan 0.000 0.509 217 D N 2.729 123.059 120.400 -0.116 0.000 2.381 217 D HA 0.178 4.855 4.640 0.062 0.000 0.245 217 D C 0.244 176.412 176.300 -0.220 0.000 1.297 217 D CA -0.330 53.619 54.000 -0.085 0.000 0.931 217 D CB 0.440 41.264 40.800 0.039 0.000 1.334 217 D HN 0.367 nan 8.370 nan 0.000 0.535 218 L N 1.833 122.717 121.223 -0.566 0.000 2.592 218 L HA 0.226 4.603 4.340 0.062 0.000 0.227 218 L C 1.402 178.012 176.870 -0.435 0.000 1.127 218 L CA -0.248 54.222 54.840 -0.615 0.000 0.884 218 L CB 0.012 41.332 42.059 -1.233 0.000 1.065 218 L HN 0.347 nan 8.230 nan 0.000 0.457 219 W N 1.065 122.302 121.300 -0.106 0.000 2.480 219 W HA -0.194 4.505 4.660 0.064 0.000 0.257 219 W C 1.984 178.603 176.519 0.166 0.000 1.235 219 W CA 0.932 58.371 57.345 0.158 0.000 1.218 219 W CB -0.771 28.743 29.460 0.090 0.000 1.131 219 W HN 0.460 nan 8.180 nan 0.000 0.606 220 N N -1.721 117.053 118.700 0.122 0.000 2.461 220 N HA -0.133 4.644 4.740 0.062 0.000 0.188 220 N C 0.807 176.306 175.510 -0.019 0.000 1.134 220 N CA 0.878 53.912 53.050 -0.028 0.000 0.878 220 N CB -0.496 37.842 38.487 -0.248 0.000 0.972 220 N HN 0.107 nan 8.380 nan 0.000 0.456 221 Y N -2.045 118.466 120.300 0.351 0.000 2.526 221 Y HA 0.205 4.794 4.550 0.064 0.000 0.265 221 Y C 1.363 177.531 175.900 0.447 0.000 1.092 221 Y CA -0.890 57.431 58.100 0.369 0.000 1.277 221 Y CB -0.582 38.121 38.460 0.405 0.000 1.228 221 Y HN -0.031 nan 8.280 nan 0.000 0.507 222 Y N 1.955 122.661 120.300 0.677 0.000 2.132 222 Y HA -0.382 4.204 4.550 0.061 0.000 0.280 222 Y C 2.688 178.769 175.900 0.301 0.000 1.193 222 Y CA 1.784 60.219 58.100 0.559 0.000 1.157 222 Y CB -0.634 38.242 38.460 0.694 0.000 0.966 222 Y HN 0.197 nan 8.280 nan 0.000 0.511 223 S N -0.501 115.328 115.700 0.214 0.000 2.402 223 S HA -0.258 4.249 4.470 0.062 0.000 0.233 223 S C 2.064 176.563 174.600 -0.167 0.000 1.030 223 S CA 1.686 59.904 58.200 0.030 0.000 1.003 223 S CB -1.155 62.141 63.200 0.160 0.000 0.813 223 S HN 0.562 nan 8.310 nan 0.000 0.477 224 I N -0.065 120.311 120.570 -0.323 0.000 2.226 224 I HA -0.155 4.052 4.170 0.062 0.000 0.245 224 I C 1.593 177.291 176.117 -0.698 0.000 1.100 224 I CA 1.401 62.271 61.300 -0.717 0.000 1.374 224 I CB -0.436 36.886 38.000 -1.130 0.000 1.057 224 I HN 0.291 nan 8.210 nan 0.000 0.413 225 Y N -0.394 119.789 120.300 -0.194 0.000 2.462 225 Y HA 0.099 4.686 4.550 0.063 0.000 0.293 225 Y C 1.597 177.306 175.900 -0.318 0.000 1.195 225 Y CA 0.019 57.985 58.100 -0.224 0.000 1.276 225 Y CB -0.442 37.906 38.460 -0.187 0.000 1.082 225 Y HN -0.061 nan 8.280 nan 0.000 0.514 226 V N -1.535 118.205 119.914 -0.291 0.000 2.950 226 V HA -0.053 4.104 4.120 0.062 0.000 0.231 226 V C 1.911 177.934 176.094 -0.119 0.000 1.205 226 V CA 0.419 62.565 62.300 -0.255 0.000 1.239 226 V CB -0.173 31.443 31.823 -0.346 0.000 1.050 226 V HN 0.154 nan 8.190 nan 0.000 0.498 227 I N 1.376 121.880 120.570 -0.110 0.000 2.202 227 I HA -0.106 4.101 4.170 0.062 0.000 0.242 227 I C 2.635 178.732 176.117 -0.034 0.000 1.091 227 I CA 1.897 63.174 61.300 -0.040 0.000 1.368 227 I CB -0.895 37.099 38.000 -0.010 0.000 1.058 227 I HN 0.432 nan 8.210 nan 0.000 0.410 228 G N 1.689 110.434 108.800 -0.092 0.000 2.514 228 G HA2 -0.209 3.789 3.960 0.062 0.000 0.217 228 G HA3 -0.209 3.789 3.960 0.062 0.000 0.217 228 G C -0.637 174.254 174.900 -0.015 0.000 1.198 228 G CA 0.999 46.058 45.100 -0.068 0.000 0.780 228 G HN 0.299 nan 8.290 nan 0.000 0.565 229 P HA -0.011 nan 4.420 nan 0.000 0.215 229 P C 2.007 179.322 177.300 0.026 0.000 1.157 229 P CA 0.727 63.834 63.100 0.012 0.000 0.863 229 P CB -0.060 31.646 31.700 0.011 0.000 0.787 230 I N -1.170 119.413 120.570 0.022 0.000 2.163 230 I HA -0.220 3.988 4.170 0.062 0.000 0.243 230 I C 2.184 178.341 176.117 0.066 0.000 1.085 230 I CA 1.427 62.754 61.300 0.045 0.000 1.347 230 I CB -0.757 37.269 38.000 0.043 0.000 1.044 230 I HN -0.176 nan 8.210 nan 0.000 0.408 231 V N 1.018 120.969 119.914 0.062 0.000 2.343 231 V HA -0.235 3.923 4.120 0.062 0.000 0.247 231 V C 2.586 178.741 176.094 0.103 0.000 1.051 231 V CA 2.239 64.586 62.300 0.080 0.000 1.036 231 V CB -1.404 30.462 31.823 0.072 0.000 0.654 231 V HN 0.587 nan 8.190 nan 0.000 0.451 232 G N -0.531 108.330 108.800 0.102 0.000 2.418 232 G HA2 -0.217 3.781 3.960 0.062 0.000 0.217 232 G HA3 -0.217 3.781 3.960 0.062 0.000 0.217 232 G C 1.775 176.767 174.900 0.153 0.000 1.158 232 G CA 1.113 46.312 45.100 0.164 0.000 0.771 232 G HN 0.611 nan 8.290 nan 0.000 0.545 233 A N 0.118 122.982 122.820 0.074 0.000 1.858 233 A HA 0.063 4.420 4.320 0.062 0.000 0.216 233 A C 2.618 180.223 177.584 0.034 0.000 1.190 233 A CA 1.931 53.982 52.037 0.022 0.000 0.617 233 A CB -0.762 18.246 19.000 0.013 0.000 0.827 233 A HN 0.267 nan 8.150 nan 0.000 0.443 234 V N 0.156 120.114 119.914 0.074 0.000 2.343 234 V HA -0.211 3.947 4.120 0.062 0.000 0.247 234 V C 2.517 178.666 176.094 0.091 0.000 1.051 234 V CA 1.564 63.912 62.300 0.079 0.000 1.036 234 V CB -0.690 31.194 31.823 0.102 0.000 0.654 234 V HN 0.512 nan 8.190 nan 0.000 0.451 235 L N 0.110 121.417 121.223 0.140 0.000 2.042 235 L HA -0.179 4.198 4.340 0.062 0.000 0.210 235 L C 2.648 179.677 176.870 0.263 0.000 1.076 235 L CA 2.567 57.533 54.840 0.210 0.000 0.749 235 L CB -1.411 40.810 42.059 0.270 0.000 0.893 235 L HN 0.400 nan 8.230 nan 0.000 0.432 236 A N -0.581 122.319 122.820 0.133 0.000 1.873 236 A HA -0.121 4.236 4.320 0.062 0.000 0.215 236 A C 2.501 180.030 177.584 -0.092 0.000 1.186 236 A CA 1.714 53.585 52.037 -0.278 0.000 0.616 236 A CB -0.636 17.985 19.000 -0.632 0.000 0.823 236 A HN 0.442 nan 8.150 nan 0.000 0.442 237 A N -0.545 122.253 122.820 -0.037 0.000 1.883 237 A HA -0.045 4.312 4.320 0.062 0.000 0.217 237 A C 2.025 179.657 177.584 0.080 0.000 1.186 237 A CA 1.824 53.863 52.037 0.003 0.000 0.624 237 A CB -0.597 18.397 19.000 -0.010 0.000 0.822 237 A HN 0.390 nan 8.150 nan 0.000 0.444 238 L N -0.202 121.068 121.223 0.078 0.000 2.056 238 L HA -0.111 4.266 4.340 0.062 0.000 0.207 238 L C 2.746 179.702 176.870 0.144 0.000 1.078 238 L CA 2.395 57.290 54.840 0.092 0.000 0.749 238 L CB -1.471 40.626 42.059 0.065 0.000 0.901 238 L HN 0.383 nan 8.230 nan 0.000 0.433 239 T N -1.742 112.915 114.554 0.172 0.000 2.720 239 T HA -0.291 4.096 4.350 0.062 0.000 0.268 239 T C 1.808 176.643 174.700 0.225 0.000 1.037 239 T CA 1.774 64.009 62.100 0.225 0.000 1.144 239 T CB -0.507 68.550 68.868 0.316 0.000 0.864 239 T HN 0.308 nan 8.240 nan 0.000 0.444 240 Y N 1.363 121.698 120.300 0.058 0.000 2.293 240 Y HA -0.094 4.493 4.550 0.063 0.000 0.291 240 Y C 2.710 178.628 175.900 0.030 0.000 1.137 240 Y CA 1.381 59.493 58.100 0.020 0.000 1.202 240 Y CB -0.188 38.245 38.460 -0.044 0.000 0.990 240 Y HN 0.200 nan 8.280 nan 0.000 0.537 241 Q N -1.188 118.707 119.800 0.158 0.000 2.119 241 Q HA -0.260 4.117 4.340 0.062 0.000 0.201 241 Q C 2.036 178.056 176.000 0.032 0.000 0.972 241 Q CA 1.810 57.664 55.803 0.086 0.000 0.847 241 Q CB -0.481 28.316 28.738 0.099 0.000 0.903 241 Q HN 0.686 nan 8.270 nan 0.000 0.433 242 Y N 0.590 120.866 120.300 -0.039 0.000 2.184 242 Y HA -0.134 4.453 4.550 0.061 0.000 0.290 242 Y C 1.678 177.528 175.900 -0.083 0.000 1.129 242 Y CA 1.452 59.525 58.100 -0.045 0.000 1.144 242 Y CB -0.217 38.235 38.460 -0.013 0.000 0.995 242 Y HN 0.083 nan 8.280 nan 0.000 0.513 243 L N -0.118 120.985 121.223 -0.199 0.000 2.191 243 L HA -0.160 4.217 4.340 0.062 0.000 0.212 243 L C 2.055 178.706 176.870 -0.365 0.000 1.103 243 L CA 1.854 56.502 54.840 -0.321 0.000 0.769 243 L CB -0.759 41.198 42.059 -0.169 0.000 0.908 243 L HN 0.424 nan 8.230 nan 0.000 0.438 244 T N -4.527 109.796 114.554 -0.386 0.000 3.105 244 T HA 0.117 4.504 4.350 0.062 0.000 0.253 244 T C 0.856 175.425 174.700 -0.218 0.000 1.047 244 T CA 0.073 61.975 62.100 -0.331 0.000 0.944 244 T CB -0.055 68.556 68.868 -0.427 0.000 1.016 244 T HN 0.272 nan 8.240 nan 0.000 0.544 245 S N 0.000 115.564 115.700 -0.227 0.000 2.498 245 S HA 0.000 4.507 4.470 0.062 0.000 0.327 245 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 245 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517