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 3edp_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKPLFEVIAS KIKDSINRDE YKTGXXXPNE TALQEIYSSS RTTIRRAVDL DATA SEQUENCE LVEEGLVVRK NGVGLYVQPK LTAQNILEXT GVXKXXXXXN LKKDIKDFYI DATA SEQUENCE RKAGKFYAEI FGXKENELVY SIKFVQKSEH GATLDRLILP LGLYPDLQAK DATA SEQUENCE DFQIINIIEL VNSGKYKLFE LEQELQLILA GNEQIKNXHL NENDPVFKLS DATA SEQUENCE SVFYAENDXP IAIQYHYEDA ESTKYVVDFN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.573 176.600 -0.046 0.000 0.988 4 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 4 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 5 K N 3.391 123.751 120.400 -0.066 0.000 2.379 5 K HA 0.184 4.504 4.320 -0.000 0.000 0.284 5 K C -2.194 174.324 176.600 -0.136 0.000 1.044 5 K CA -1.378 54.843 56.287 -0.110 0.000 0.974 5 K CB 0.447 32.876 32.500 -0.118 0.000 0.962 5 K HN 0.182 nan 8.250 nan 0.000 0.474 6 P HA -0.098 nan 4.420 nan 0.000 0.269 6 P C 0.544 177.699 177.300 -0.242 0.000 1.215 6 P CA -0.281 62.717 63.100 -0.170 0.000 0.780 6 P CB 0.674 32.277 31.700 -0.161 0.000 0.898 7 L N 2.818 123.993 121.223 -0.080 0.000 2.046 7 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 7 L C 2.384 179.214 176.870 -0.066 0.000 1.077 7 L CA 1.792 56.601 54.840 -0.050 0.000 0.747 7 L CB -1.547 40.529 42.059 0.029 0.000 0.896 7 L HN 0.451 nan 8.230 nan 0.000 0.432 8 F N -0.777 119.150 119.950 -0.040 0.000 2.161 8 F HA -0.128 4.398 4.527 -0.000 0.000 0.300 8 F C 2.034 177.797 175.800 -0.062 0.000 1.089 8 F CA 1.477 59.446 58.000 -0.052 0.000 1.282 8 F CB -1.077 37.902 39.000 -0.035 0.000 1.010 8 F HN 0.160 nan 8.300 nan 0.000 0.485 9 E N 0.979 120.647 120.200 -0.887 0.000 2.107 9 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 9 E C 2.432 178.860 176.600 -0.286 0.000 0.982 9 E CA 1.220 57.271 56.400 -0.582 0.000 0.809 9 E CB -0.238 29.064 29.700 -0.662 0.000 0.756 9 E HN 0.364 nan 8.360 nan 0.000 0.459 10 V N 1.568 121.332 119.914 -0.250 0.000 2.295 10 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 10 V C 2.234 178.226 176.094 -0.172 0.000 1.049 10 V CA 1.560 63.763 62.300 -0.163 0.000 1.024 10 V CB -0.372 31.379 31.823 -0.120 0.000 0.648 10 V HN 0.280 nan 8.190 nan 0.000 0.447 11 I N 0.300 120.747 120.570 -0.205 0.000 2.252 11 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 11 I C 2.681 178.632 176.117 -0.277 0.000 1.102 11 I CA 1.323 62.415 61.300 -0.347 0.000 1.385 11 I CB -0.604 37.185 38.000 -0.352 0.000 1.064 11 I HN 0.292 nan 8.210 nan 0.000 0.414 12 A N 0.311 123.048 122.820 -0.138 0.000 1.908 12 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 12 A C 2.484 180.030 177.584 -0.063 0.000 1.181 12 A CA 2.309 54.306 52.037 -0.065 0.000 0.627 12 A CB -0.759 18.237 19.000 -0.006 0.000 0.818 12 A HN 0.396 nan 8.150 nan 0.000 0.445 13 S N -0.272 115.378 115.700 -0.084 0.000 2.382 13 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 13 S C 1.931 176.506 174.600 -0.041 0.000 1.027 13 S CA 1.619 59.784 58.200 -0.058 0.000 0.991 13 S CB -0.218 62.942 63.200 -0.067 0.000 0.823 13 S HN 0.639 nan 8.310 nan 0.000 0.469 14 K N 0.679 121.037 120.400 -0.069 0.000 2.097 14 K HA 0.068 4.388 4.320 -0.000 0.000 0.205 14 K C 1.969 178.604 176.600 0.058 0.000 1.050 14 K CA 1.007 57.289 56.287 -0.009 0.000 0.938 14 K CB -0.313 32.177 32.500 -0.017 0.000 0.718 14 K HN 0.337 nan 8.250 nan 0.000 0.442 15 I N 1.343 121.933 120.570 0.034 0.000 2.226 15 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 15 I C 2.509 178.698 176.117 0.119 0.000 1.100 15 I CA 1.174 62.574 61.300 0.165 0.000 1.374 15 I CB -0.151 37.939 38.000 0.151 0.000 1.057 15 I HN 0.111 nan 8.210 nan 0.000 0.413 16 K N 0.808 121.241 120.400 0.055 0.000 2.063 16 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 16 K C 1.684 178.295 176.600 0.018 0.000 1.048 16 K CA 1.843 58.154 56.287 0.039 0.000 0.928 16 K CB -0.034 32.476 32.500 0.016 0.000 0.713 16 K HN 0.241 nan 8.250 nan 0.000 0.442 17 D N -0.051 120.353 120.400 0.006 0.000 2.104 17 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 17 D C 1.966 178.237 176.300 -0.049 0.000 0.994 17 D CA 1.251 55.244 54.000 -0.013 0.000 0.830 17 D CB -0.342 40.455 40.800 -0.006 0.000 0.959 17 D HN 0.090 nan 8.370 nan 0.000 0.452 18 S N 0.295 115.945 115.700 -0.084 0.000 2.370 18 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 18 S C 2.200 176.649 174.600 -0.252 0.000 1.033 18 S CA 0.512 58.548 58.200 -0.273 0.000 1.011 18 S CB -0.173 62.695 63.200 -0.553 0.000 0.852 18 S HN 0.279 nan 8.310 nan 0.000 0.457 19 I N 2.033 122.558 120.570 -0.076 0.000 2.226 19 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 19 I C 1.911 178.028 176.117 0.000 0.000 1.100 19 I CA 0.906 62.218 61.300 0.021 0.000 1.374 19 I CB -0.467 37.590 38.000 0.095 0.000 1.057 19 I HN 0.232 nan 8.210 nan 0.000 0.413 20 N N 1.172 119.866 118.700 -0.010 0.000 2.289 20 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 20 N C 1.422 176.922 175.510 -0.016 0.000 1.016 20 N CA 1.057 54.103 53.050 -0.005 0.000 0.872 20 N CB -0.205 38.279 38.487 -0.005 0.000 0.973 20 N HN 0.394 nan 8.380 nan 0.000 0.433 21 R N 0.520 120.995 120.500 -0.042 0.000 2.388 21 R HA 0.106 4.446 4.340 -0.000 0.000 0.247 21 R C -0.405 175.867 176.300 -0.046 0.000 0.931 21 R CA -0.111 55.963 56.100 -0.044 0.000 1.082 21 R CB 0.333 30.598 30.300 -0.059 0.000 1.135 21 R HN 0.006 nan 8.270 nan 0.000 0.525 22 D N 0.904 121.283 120.400 -0.035 0.000 3.012 22 D HA -0.199 4.441 4.640 -0.000 0.000 0.222 22 D C 0.430 176.713 176.300 -0.028 0.000 1.167 22 D CA 1.221 55.217 54.000 -0.007 0.000 0.854 22 D CB -0.547 40.262 40.800 0.016 0.000 1.107 22 D HN 0.510 nan 8.370 nan 0.000 0.421 23 E N -0.954 119.167 120.200 -0.132 0.000 2.110 23 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 23 E C 0.256 176.830 176.600 -0.044 0.000 0.988 23 E CA 0.962 57.250 56.400 -0.187 0.000 0.804 23 E CB 0.079 29.523 29.700 -0.426 0.000 0.745 23 E HN 0.396 nan 8.360 nan 0.000 0.458 24 Y N 0.575 120.895 120.300 0.034 0.000 2.429 24 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 24 Y C 0.109 176.036 175.900 0.046 0.000 1.004 24 Y CA -1.524 56.598 58.100 0.037 0.000 1.075 24 Y CB 1.352 39.833 38.460 0.035 0.000 1.214 24 Y HN -0.132 nan 8.280 nan 0.000 0.455 25 K N -1.546 118.984 120.400 0.216 0.000 2.615 25 K HA 0.515 4.835 4.320 -0.000 0.000 0.291 25 K C -1.312 175.386 176.600 0.164 0.000 1.017 25 K CA -1.056 55.326 56.287 0.159 0.000 0.882 25 K CB 0.927 33.502 32.500 0.124 0.000 1.522 25 K HN 0.371 nan 8.250 nan 0.000 0.412 26 T N 1.560 116.210 114.554 0.160 0.000 2.905 26 T HA 0.367 4.717 4.350 -0.000 0.000 0.299 26 T C 0.672 175.520 174.700 0.246 0.000 1.024 26 T CA 1.516 63.740 62.100 0.207 0.000 1.151 26 T CB -0.234 68.735 68.868 0.168 0.000 0.987 26 T HN 1.039 nan 8.240 nan 0.000 0.535 32 N N 0.537 119.149 118.700 -0.146 0.000 2.322 32 N HA 0.044 4.784 4.740 -0.000 0.000 0.270 32 N C 0.605 176.072 175.510 -0.072 0.000 1.286 32 N CA 0.064 53.043 53.050 -0.118 0.000 0.948 32 N CB 0.722 39.151 38.487 -0.096 0.000 1.164 32 N HN 0.485 nan 8.380 nan 0.000 0.551 33 E N -0.860 119.311 120.200 -0.048 0.000 2.153 33 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 33 E C 1.363 177.963 176.600 -0.001 0.000 0.988 33 E CA 1.594 57.984 56.400 -0.016 0.000 0.811 33 E CB -0.213 29.480 29.700 -0.011 0.000 0.746 33 E HN 0.665 nan 8.360 nan 0.000 0.466 34 T N 0.909 115.456 114.554 -0.012 0.000 2.777 34 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 34 T C 2.036 176.734 174.700 -0.003 0.000 1.040 34 T CA 1.194 63.291 62.100 -0.005 0.000 1.141 34 T CB -0.186 68.676 68.868 -0.011 0.000 0.868 34 T HN 0.246 nan 8.240 nan 0.000 0.444 35 A N 1.171 123.980 122.820 -0.018 0.000 1.933 35 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 35 A C 2.287 179.868 177.584 -0.005 0.000 1.175 35 A CA 1.093 53.116 52.037 -0.023 0.000 0.628 35 A CB -0.830 18.143 19.000 -0.046 0.000 0.814 35 A HN 0.472 nan 8.150 nan 0.000 0.444 36 L N -0.918 120.321 121.223 0.026 0.000 2.083 36 L HA -0.268 4.072 4.340 -0.000 0.000 0.209 36 L C 2.872 179.835 176.870 0.155 0.000 1.083 36 L CA 1.576 56.490 54.840 0.123 0.000 0.752 36 L CB -0.596 41.551 42.059 0.148 0.000 0.899 36 L HN 0.493 nan 8.230 nan 0.000 0.433 37 Q N -0.329 119.525 119.800 0.090 0.000 2.096 37 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 37 Q C 2.092 178.129 176.000 0.063 0.000 0.982 37 Q CA 2.053 57.905 55.803 0.082 0.000 0.850 37 Q CB -0.075 28.691 28.738 0.046 0.000 0.901 37 Q HN 0.447 nan 8.270 nan 0.000 0.422 38 E N 0.877 121.093 120.200 0.026 0.000 2.046 38 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 38 E C 1.773 178.350 176.600 -0.037 0.000 0.982 38 E CA 0.891 57.290 56.400 -0.002 0.000 0.800 38 E CB -0.139 29.552 29.700 -0.015 0.000 0.756 38 E HN 0.299 nan 8.360 nan 0.000 0.449 39 I N -0.250 120.266 120.570 -0.090 0.000 2.208 39 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 39 I C 1.269 177.171 176.117 -0.358 0.000 1.097 39 I CA 1.231 62.374 61.300 -0.262 0.000 1.363 39 I CB -0.121 37.642 38.000 -0.395 0.000 1.051 39 I HN 0.230 nan 8.210 nan 0.000 0.413 40 Y N 0.303 120.620 120.300 0.028 0.000 2.485 40 Y HA 0.189 4.739 4.550 -0.000 0.000 0.260 40 Y C 1.251 177.165 175.900 0.023 0.000 1.173 40 Y CA -0.496 57.621 58.100 0.028 0.000 1.252 40 Y CB -0.141 38.340 38.460 0.035 0.000 1.123 40 Y HN -0.008 nan 8.280 nan 0.000 0.524 41 S N 0.396 116.160 115.700 0.106 0.000 3.559 41 S HA -0.183 4.287 4.470 -0.000 0.000 0.369 41 S C 0.146 174.799 174.600 0.088 0.000 0.987 41 S CA 0.850 59.094 58.200 0.074 0.000 1.187 41 S CB -1.598 61.635 63.200 0.054 0.000 0.914 41 S HN 0.358 nan 8.310 nan 0.000 0.480 42 S N 0.400 116.162 115.700 0.103 0.000 2.667 42 S HA 0.768 5.238 4.470 -0.000 0.000 0.292 42 S C 0.286 174.925 174.600 0.065 0.000 1.126 42 S CA -0.360 57.892 58.200 0.087 0.000 0.881 42 S CB 1.891 65.154 63.200 0.105 0.000 1.132 42 S HN 0.695 nan 8.310 nan 0.000 0.492 43 S N 0.520 116.251 115.700 0.051 0.000 2.608 43 S HA 0.296 4.766 4.470 -0.000 0.000 0.261 43 S C 1.116 175.735 174.600 0.032 0.000 1.314 43 S CA -0.462 57.760 58.200 0.036 0.000 0.992 43 S CB 0.479 63.695 63.200 0.027 0.000 0.935 43 S HN 0.779 nan 8.310 nan 0.000 0.564 44 R N 0.212 120.725 120.500 0.020 0.000 2.091 44 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 44 R C 1.968 178.270 176.300 0.004 0.000 1.136 44 R CA 2.080 58.187 56.100 0.012 0.000 0.959 44 R CB -1.128 29.175 30.300 0.005 0.000 0.856 44 R HN 0.843 nan 8.270 nan 0.000 0.437 45 T N -0.176 114.377 114.554 -0.002 0.000 2.777 45 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 45 T C 1.676 176.362 174.700 -0.023 0.000 1.040 45 T CA 1.799 63.886 62.100 -0.021 0.000 1.141 45 T CB -0.247 68.608 68.868 -0.022 0.000 0.868 45 T HN 0.373 nan 8.240 nan 0.000 0.444 46 T N 2.467 117.030 114.554 0.014 0.000 2.708 46 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 46 T C 1.913 176.646 174.700 0.054 0.000 1.037 46 T CA 0.790 62.922 62.100 0.053 0.000 1.146 46 T CB -0.258 68.654 68.868 0.075 0.000 0.865 46 T HN 0.171 nan 8.240 nan 0.000 0.435 47 I N 1.256 121.851 120.570 0.041 0.000 2.226 47 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 47 I C 2.552 178.681 176.117 0.019 0.000 1.100 47 I CA 1.247 62.571 61.300 0.039 0.000 1.374 47 I CB -1.051 36.977 38.000 0.048 0.000 1.057 47 I HN 0.231 nan 8.210 nan 0.000 0.413 48 R N 1.049 121.547 120.500 -0.004 0.000 2.096 48 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 48 R C 2.400 178.671 176.300 -0.047 0.000 1.127 48 R CA 1.296 57.382 56.100 -0.023 0.000 0.968 48 R CB -0.032 30.247 30.300 -0.034 0.000 0.861 48 R HN 0.266 nan 8.270 nan 0.000 0.440 49 R N -0.198 120.250 120.500 -0.087 0.000 2.090 49 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 49 R C 2.367 178.672 176.300 0.007 0.000 1.110 49 R CA 1.215 57.196 56.100 -0.198 0.000 0.973 49 R CB -0.265 29.715 30.300 -0.534 0.000 0.869 49 R HN 0.245 nan 8.270 nan 0.000 0.440 50 A N 0.704 123.599 122.820 0.125 0.000 1.877 50 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 50 A C 2.330 179.965 177.584 0.086 0.000 1.186 50 A CA 1.501 53.636 52.037 0.163 0.000 0.620 50 A CB -0.615 18.428 19.000 0.072 0.000 0.822 50 A HN 0.111 nan 8.150 nan 0.000 0.443 51 V N 0.642 120.583 119.914 0.044 0.000 2.343 51 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 51 V C 2.192 178.302 176.094 0.028 0.000 1.051 51 V CA 2.269 64.587 62.300 0.030 0.000 1.036 51 V CB -0.941 30.890 31.823 0.014 0.000 0.654 51 V HN 0.484 nan 8.190 nan 0.000 0.451 52 D N -0.007 120.400 120.400 0.012 0.000 2.133 52 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 52 D C 2.057 178.373 176.300 0.028 0.000 0.997 52 D CA 1.350 55.352 54.000 0.003 0.000 0.840 52 D CB -0.328 40.450 40.800 -0.036 0.000 0.947 52 D HN 0.366 nan 8.370 nan 0.000 0.452 53 L N 0.140 121.401 121.223 0.064 0.000 2.046 53 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 53 L C 2.279 179.184 176.870 0.058 0.000 1.077 53 L CA 0.905 55.799 54.840 0.091 0.000 0.747 53 L CB -0.093 42.067 42.059 0.169 0.000 0.896 53 L HN 0.062 nan 8.230 nan 0.000 0.432 54 L N -1.502 119.752 121.223 0.052 0.000 2.093 54 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 54 L C 2.450 179.340 176.870 0.034 0.000 1.085 54 L CA 0.695 55.560 54.840 0.042 0.000 0.755 54 L CB -0.565 41.522 42.059 0.046 0.000 0.904 54 L HN 0.086 nan 8.230 nan 0.000 0.435 55 V N 0.130 120.063 119.914 0.032 0.000 2.343 55 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 55 V C 2.532 178.637 176.094 0.018 0.000 1.051 55 V CA 2.096 64.412 62.300 0.026 0.000 1.036 55 V CB -0.469 31.368 31.823 0.024 0.000 0.654 55 V HN 0.536 nan 8.190 nan 0.000 0.451 56 E N 0.210 120.421 120.200 0.018 0.000 2.110 56 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 56 E C 1.984 178.589 176.600 0.008 0.000 0.988 56 E CA 1.506 57.914 56.400 0.012 0.000 0.804 56 E CB -0.081 29.630 29.700 0.019 0.000 0.745 56 E HN 0.700 nan 8.360 nan 0.000 0.458 57 E N -0.910 119.298 120.200 0.014 0.000 2.511 57 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 57 E C 0.783 177.384 176.600 0.002 0.000 1.066 57 E CA 0.314 56.719 56.400 0.009 0.000 0.871 57 E CB 0.187 29.896 29.700 0.015 0.000 0.863 57 E HN 0.490 nan 8.360 nan 0.000 0.520 58 G N 1.138 109.939 108.800 0.002 0.000 2.176 58 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 58 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 58 G C 0.630 175.536 174.900 0.009 0.000 1.024 58 G CA 0.347 45.445 45.100 -0.004 0.000 0.755 58 G HN 0.281 nan 8.290 nan 0.000 0.507 59 L N -1.124 120.113 121.223 0.023 0.000 2.463 59 L HA 0.436 4.776 4.340 -0.000 0.000 0.219 59 L C 1.356 178.255 176.870 0.048 0.000 1.088 59 L CA 0.910 55.770 54.840 0.034 0.000 0.849 59 L CB 0.333 42.415 42.059 0.039 0.000 1.012 59 L HN 0.548 nan 8.230 nan 0.000 0.468 60 V N -3.293 116.650 119.914 0.048 0.000 3.181 60 V HA 0.760 4.880 4.120 -0.000 0.000 0.308 60 V C -1.281 174.849 176.094 0.060 0.000 1.214 60 V CA -0.821 61.515 62.300 0.060 0.000 1.053 60 V CB 2.666 34.521 31.823 0.053 0.000 1.069 60 V HN -0.271 nan 8.190 nan 0.000 0.441 61 V N 1.870 121.836 119.914 0.085 0.000 2.888 61 V HA 0.683 4.803 4.120 -0.000 0.000 0.309 61 V C -0.400 175.769 176.094 0.124 0.000 1.114 61 V CA -0.733 61.619 62.300 0.086 0.000 0.940 61 V CB 2.316 34.179 31.823 0.067 0.000 1.021 61 V HN 1.116 nan 8.190 nan 0.000 0.426 62 R N 3.615 124.169 120.500 0.090 0.000 2.410 62 R HA 0.467 4.807 4.340 -0.000 0.000 0.288 62 R C -0.681 175.702 176.300 0.138 0.000 1.051 62 R CA -0.825 55.330 56.100 0.092 0.000 1.021 62 R CB 0.931 31.259 30.300 0.047 0.000 1.032 62 R HN 0.429 nan 8.270 nan 0.000 0.481 63 K N 2.950 123.461 120.400 0.184 0.000 2.281 63 K HA 0.036 4.356 4.320 -0.000 0.000 0.272 63 K C -0.519 176.135 176.600 0.090 0.000 1.048 63 K CA -0.679 55.717 56.287 0.182 0.000 0.898 63 K CB 0.400 33.123 32.500 0.370 0.000 1.128 63 K HN 0.436 nan 8.250 nan 0.000 0.460 64 N N 3.358 122.094 118.700 0.059 0.000 1.754 64 N HA -0.232 4.508 4.740 -0.000 0.000 0.295 64 N C 0.997 176.526 175.510 0.033 0.000 1.315 64 N CA 1.874 54.947 53.050 0.038 0.000 0.950 64 N CB -0.509 37.998 38.487 0.032 0.000 1.311 64 N HN 0.880 nan 8.380 nan 0.000 0.479 65 G N 1.967 110.781 108.800 0.023 0.000 3.548 65 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.224 65 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.224 65 G C 1.277 176.182 174.900 0.009 0.000 1.351 65 G CA 0.610 45.717 45.100 0.013 0.000 0.905 65 G HN 0.539 nan 8.290 nan 0.000 0.561 66 V N 0.898 120.826 119.914 0.024 0.000 2.232 66 V HA 0.156 4.276 4.120 -0.000 0.000 0.254 66 V C 2.234 178.311 176.094 -0.029 0.000 1.058 66 V CA 3.574 65.885 62.300 0.019 0.000 1.048 66 V CB -1.213 30.654 31.823 0.072 0.000 0.668 66 V HN 2.137 nan 8.190 nan 0.000 0.462 67 G N -2.354 106.416 108.800 -0.050 0.000 2.512 67 G HA2 0.499 4.459 3.960 -0.000 0.000 0.186 67 G HA3 0.499 4.459 3.960 -0.000 0.000 0.186 67 G C -2.281 172.509 174.900 -0.183 0.000 1.189 67 G CA -0.403 44.606 45.100 -0.153 0.000 0.994 67 G HN 0.160 nan 8.290 nan 0.000 0.506 68 L N 0.343 121.355 121.223 -0.351 0.000 2.436 68 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 68 L C -1.620 174.990 176.870 -0.434 0.000 0.974 68 L CA -1.042 53.646 54.840 -0.253 0.000 0.826 68 L CB 1.679 43.637 42.059 -0.169 0.000 1.291 68 L HN 0.560 nan 8.230 nan 0.000 0.406 69 Y N 2.117 122.397 120.300 -0.033 0.000 2.429 69 Y HA 0.642 5.192 4.550 0.000 0.000 0.342 69 Y C 0.152 176.049 175.900 -0.005 0.000 1.004 69 Y CA -1.154 56.933 58.100 -0.021 0.000 1.075 69 Y CB 1.850 40.288 38.460 -0.037 0.000 1.214 69 Y HN 0.204 nan 8.280 nan 0.000 0.455 70 V N 3.520 123.528 119.914 0.156 0.000 2.583 70 V HA 0.104 4.224 4.120 -0.000 0.000 0.287 70 V C 0.046 176.196 176.094 0.094 0.000 1.051 70 V CA -0.972 61.400 62.300 0.120 0.000 1.010 70 V CB 0.839 32.743 31.823 0.136 0.000 0.988 70 V HN 0.654 nan 8.190 nan 0.000 0.478 71 Q N 5.435 125.265 119.800 0.051 0.000 2.313 71 Q HA 0.247 4.587 4.340 -0.000 0.000 0.266 71 Q C -2.183 173.784 176.000 -0.055 0.000 0.989 71 Q CA -1.525 54.272 55.803 -0.010 0.000 0.890 71 Q CB 1.012 29.750 28.738 0.001 0.000 1.200 71 Q HN 0.499 nan 8.270 nan 0.000 0.396 72 P HA 0.045 nan 4.420 nan 0.000 0.268 72 P C -0.449 176.781 177.300 -0.118 0.000 1.208 72 P CA 0.122 63.077 63.100 -0.242 0.000 0.777 72 P CB 0.820 32.023 31.700 -0.828 0.000 0.875 73 K N 2.280 122.677 120.400 -0.006 0.000 2.323 73 K HA 0.359 4.679 4.320 -0.000 0.000 0.259 73 K C -0.059 176.598 176.600 0.094 0.000 0.947 73 K CA -0.820 55.491 56.287 0.040 0.000 0.819 73 K CB 1.523 34.049 32.500 0.042 0.000 1.109 73 K HN 0.459 nan 8.250 nan 0.000 0.429 74 L N 4.095 125.380 121.223 0.104 0.000 2.583 74 L HA 0.051 4.391 4.340 -0.000 0.000 0.239 74 L C 1.046 177.964 176.870 0.080 0.000 1.347 74 L CA -0.276 54.636 54.840 0.120 0.000 1.246 74 L CB -0.627 41.510 42.059 0.131 0.000 1.496 74 L HN 0.651 nan 8.230 nan 0.000 0.413 75 T N -3.084 111.513 114.554 0.072 0.000 2.726 75 T HA 0.288 4.638 4.350 -0.000 0.000 0.294 75 T C 1.481 176.210 174.700 0.049 0.000 1.013 75 T CA -0.044 62.088 62.100 0.053 0.000 0.996 75 T CB 1.614 70.510 68.868 0.047 0.000 1.016 75 T HN 0.318 nan 8.240 nan 0.000 0.529 76 A N 0.114 122.956 122.820 0.038 0.000 1.933 76 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 76 A C 2.406 180.009 177.584 0.031 0.000 1.175 76 A CA 1.905 53.961 52.037 0.032 0.000 0.628 76 A CB -1.193 17.822 19.000 0.025 0.000 0.814 76 A HN 0.846 nan 8.150 nan 0.000 0.444 77 Q N 0.455 120.274 119.800 0.033 0.000 2.046 77 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 77 Q C 1.776 177.799 176.000 0.039 0.000 0.975 77 Q CA 2.109 57.931 55.803 0.032 0.000 0.836 77 Q CB -0.395 28.362 28.738 0.032 0.000 0.896 77 Q HN 0.629 nan 8.270 nan 0.000 0.428 78 N N -0.151 118.582 118.700 0.054 0.000 2.166 78 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 78 N C 1.737 177.279 175.510 0.053 0.000 1.019 78 N CA 1.277 54.370 53.050 0.071 0.000 0.856 78 N CB -0.211 38.341 38.487 0.108 0.000 0.993 78 N HN 0.333 nan 8.380 nan 0.000 0.426 79 I N 0.339 120.937 120.570 0.047 0.000 2.179 79 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 79 I C 2.145 178.268 176.117 0.009 0.000 1.088 79 I CA 0.607 61.924 61.300 0.028 0.000 1.357 79 I CB -0.188 37.832 38.000 0.034 0.000 1.051 79 I HN 0.077 nan 8.210 nan 0.000 0.409 80 L N 0.707 121.938 121.223 0.013 0.000 2.042 80 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 80 L C 1.600 178.469 176.870 -0.003 0.000 1.076 80 L CA 1.776 56.619 54.840 0.004 0.000 0.749 80 L CB -0.663 41.402 42.059 0.009 0.000 0.893 80 L HN 0.161 nan 8.230 nan 0.000 0.432 84 G N 0.874 109.651 108.800 -0.038 0.000 2.143 84 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.249 84 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.249 84 G C 0.095 174.986 174.900 -0.016 0.000 0.981 84 G CA 0.232 45.316 45.100 -0.026 0.000 0.665 84 G HN 1.044 nan 8.290 nan 0.000 0.528 94 L N 0.370 121.621 121.223 0.045 0.000 4.232 94 L HA -0.222 4.117 4.340 -0.000 0.000 0.415 94 L C -0.608 176.287 176.870 0.043 0.000 1.168 94 L CA 0.905 55.774 54.840 0.049 0.000 0.966 94 L CB -1.085 40.998 42.059 0.039 0.000 2.052 94 L HN 0.377 nan 8.230 nan 0.000 0.887 95 K N 0.097 120.522 120.400 0.043 0.000 2.279 95 K HA 0.651 4.971 4.320 -0.000 0.000 0.238 95 K C -0.122 176.503 176.600 0.042 0.000 1.084 95 K CA -0.771 55.532 56.287 0.027 0.000 0.885 95 K CB 1.146 33.654 32.500 0.013 0.000 1.319 95 K HN -0.052 nan 8.250 nan 0.000 0.494 96 K N 1.328 121.728 120.400 0.001 0.000 2.185 96 K HA 0.226 4.546 4.320 -0.000 0.000 0.269 96 K C -0.963 175.651 176.600 0.023 0.000 0.987 96 K CA -0.569 55.719 56.287 0.002 0.000 0.865 96 K CB 1.043 33.419 32.500 -0.208 0.000 1.090 96 K HN 0.372 nan 8.250 nan 0.000 0.450 97 D N 3.795 124.262 120.400 0.112 0.000 2.453 97 D HA 0.223 4.863 4.640 -0.000 0.000 0.238 97 D C -0.462 175.931 176.300 0.155 0.000 1.088 97 D CA -0.551 53.513 54.000 0.106 0.000 0.854 97 D CB 0.635 41.499 40.800 0.106 0.000 1.076 97 D HN 0.368 nan 8.370 nan 0.000 0.533 98 I N 4.343 124.982 120.570 0.116 0.000 2.533 98 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 98 I C 1.523 177.724 176.117 0.140 0.000 1.109 98 I CA -0.167 61.221 61.300 0.148 0.000 1.412 98 I CB 0.951 39.004 38.000 0.088 0.000 1.396 98 I HN 0.285 nan 8.210 nan 0.000 0.543 99 K N 3.494 123.989 120.400 0.159 0.000 2.313 99 K HA 0.230 4.550 4.320 -0.000 0.000 0.197 99 K C -0.178 176.506 176.600 0.141 0.000 1.061 99 K CA 0.519 56.881 56.287 0.124 0.000 0.980 99 K CB 0.447 33.008 32.500 0.101 0.000 0.888 99 K HN 0.564 nan 8.250 nan 0.000 0.502 100 D N -0.681 119.836 120.400 0.196 0.000 2.927 100 D HA 0.265 4.905 4.640 -0.000 0.000 0.219 100 D C -1.829 174.700 176.300 0.381 0.000 1.248 100 D CA -0.454 53.706 54.000 0.267 0.000 0.861 100 D CB 1.905 42.879 40.800 0.289 0.000 1.677 100 D HN -0.181 nan 8.370 nan 0.000 0.511 101 F N 4.574 124.648 119.950 0.205 0.000 2.915 101 F HA 0.419 4.946 4.527 -0.000 0.000 0.350 101 F C -1.966 173.963 175.800 0.216 0.000 1.248 101 F CA -0.698 57.371 58.000 0.115 0.000 1.084 101 F CB 0.487 39.486 39.000 -0.002 0.000 1.391 101 F HN 0.358 nan 8.300 nan 0.000 0.548 102 Y N 4.178 124.473 120.300 -0.009 0.000 2.689 102 Y HA 0.791 5.341 4.550 -0.000 0.000 0.333 102 Y C -1.702 174.137 175.900 -0.101 0.000 1.208 102 Y CA -1.762 56.241 58.100 -0.162 0.000 1.055 102 Y CB 1.206 39.629 38.460 -0.063 0.000 1.304 102 Y HN 0.283 nan 8.280 nan 0.000 0.455 103 I N 2.858 123.365 120.570 -0.105 0.000 2.437 103 I HA 0.664 4.834 4.170 -0.000 0.000 0.298 103 I C -0.472 175.607 176.117 -0.064 0.000 0.984 103 I CA -0.875 60.279 61.300 -0.244 0.000 1.214 103 I CB 1.796 39.615 38.000 -0.302 0.000 1.365 103 I HN 0.835 nan 8.210 nan 0.000 0.469 104 R N 3.331 123.749 120.500 -0.136 0.000 2.752 104 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 104 R C -1.415 174.866 176.300 -0.032 0.000 1.026 104 R CA -1.248 54.860 56.100 0.013 0.000 0.901 104 R CB 1.218 31.590 30.300 0.120 0.000 1.243 104 R HN 0.284 nan 8.270 nan 0.000 0.463 105 K N 0.109 120.527 120.400 0.029 0.000 2.319 105 K HA 0.189 4.509 4.320 -0.000 0.000 0.265 105 K C 1.011 177.663 176.600 0.086 0.000 1.000 105 K CA 0.572 56.878 56.287 0.033 0.000 0.943 105 K CB 1.005 33.537 32.500 0.053 0.000 0.950 105 K HN 0.700 nan 8.250 nan 0.000 0.485 106 A N 2.700 125.576 122.820 0.092 0.000 1.902 106 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 106 A C 1.001 178.757 177.584 0.287 0.000 1.181 106 A CA 1.532 53.693 52.037 0.207 0.000 0.623 106 A CB -1.113 17.990 19.000 0.172 0.000 0.818 106 A HN 0.998 nan 8.150 nan 0.000 0.443 107 G N -1.875 107.031 108.800 0.177 0.000 2.860 107 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.553 107 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.553 107 G C 0.251 175.236 174.900 0.141 0.000 1.439 107 G CA 0.261 45.448 45.100 0.145 0.000 0.879 107 G HN 0.333 nan 8.290 nan 0.000 0.545 108 K N -0.439 120.025 120.400 0.107 0.000 2.032 108 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 108 K C 2.235 178.901 176.600 0.110 0.000 1.048 108 K CA 2.534 58.880 56.287 0.098 0.000 0.927 108 K CB -0.514 32.035 32.500 0.082 0.000 0.712 108 K HN 0.511 nan 8.250 nan 0.000 0.441 109 F N -0.298 119.614 119.950 -0.064 0.000 2.102 109 F HA -0.226 4.301 4.527 0.000 0.000 0.298 109 F C 1.687 177.448 175.800 -0.064 0.000 1.105 109 F CA 1.540 59.459 58.000 -0.135 0.000 1.239 109 F CB -0.308 38.509 39.000 -0.305 0.000 0.991 109 F HN 0.049 nan 8.300 nan 0.000 0.474 110 Y N 0.131 120.478 120.300 0.078 0.000 2.286 110 Y HA 0.102 4.651 4.550 -0.000 0.000 0.293 110 Y C 2.583 178.559 175.900 0.127 0.000 1.124 110 Y CA 0.587 58.721 58.100 0.058 0.000 1.178 110 Y CB -1.531 37.108 38.460 0.299 0.000 1.010 110 Y HN 0.139 nan 8.280 nan 0.000 0.536 111 A N 0.210 123.188 122.820 0.263 0.000 1.940 111 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 111 A C 2.287 179.940 177.584 0.114 0.000 1.176 111 A CA 1.978 54.130 52.037 0.192 0.000 0.631 111 A CB -0.559 18.519 19.000 0.130 0.000 0.814 111 A HN 0.436 nan 8.150 nan 0.000 0.446 112 E N 0.293 120.509 120.200 0.028 0.000 2.107 112 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 112 E C 1.918 178.471 176.600 -0.078 0.000 0.982 112 E CA 1.259 57.644 56.400 -0.026 0.000 0.809 112 E CB -0.269 29.399 29.700 -0.054 0.000 0.756 112 E HN 0.661 nan 8.360 nan 0.000 0.459 113 I N -0.071 120.389 120.570 -0.184 0.000 2.202 113 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 113 I C 2.001 177.961 176.117 -0.262 0.000 1.091 113 I CA 0.999 62.124 61.300 -0.293 0.000 1.368 113 I CB -0.279 37.424 38.000 -0.495 0.000 1.058 113 I HN 0.009 nan 8.210 nan 0.000 0.410 114 F N 1.094 121.028 119.950 -0.027 0.000 2.710 114 F HA 0.229 4.756 4.527 -0.000 0.000 0.298 114 F C 1.661 177.457 175.800 -0.006 0.000 1.137 114 F CA 0.557 58.545 58.000 -0.020 0.000 1.444 114 F CB -0.883 38.116 39.000 -0.001 0.000 1.111 114 F HN 0.142 nan 8.300 nan 0.000 0.580 118 E N 1.541 121.778 120.200 0.063 0.000 2.219 118 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 118 E C 0.536 177.173 176.600 0.063 0.000 0.998 118 E CA 1.616 58.061 56.400 0.074 0.000 0.818 118 E CB -0.083 29.658 29.700 0.068 0.000 0.741 118 E HN 0.644 nan 8.360 nan 0.000 0.477 119 N N 1.012 119.738 118.700 0.044 0.000 2.280 119 N HA -0.025 4.714 4.740 -0.000 0.000 0.192 119 N C 0.098 175.617 175.510 0.015 0.000 1.109 119 N CA -0.061 53.008 53.050 0.033 0.000 0.855 119 N CB 0.125 38.630 38.487 0.031 0.000 0.974 119 N HN 0.190 nan 8.380 nan 0.000 0.482 120 E N 0.775 120.979 120.200 0.007 0.000 2.374 120 E HA 0.300 4.650 4.350 -0.000 0.000 0.260 120 E C -0.226 176.328 176.600 -0.076 0.000 1.101 120 E CA -0.412 55.971 56.400 -0.030 0.000 0.907 120 E CB 1.418 31.102 29.700 -0.026 0.000 1.014 120 E HN 0.151 nan 8.360 nan 0.000 0.427 121 L N 1.587 122.714 121.223 -0.161 0.000 2.360 121 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 121 L C -0.190 176.495 176.870 -0.309 0.000 1.057 121 L CA -0.895 53.795 54.840 -0.251 0.000 0.803 121 L CB 1.095 42.910 42.059 -0.407 0.000 1.207 121 L HN 0.325 nan 8.230 nan 0.000 0.445 122 V N -1.164 118.558 119.914 -0.320 0.000 3.007 122 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 122 V C -1.099 174.759 176.094 -0.394 0.000 1.120 122 V CA -0.929 61.167 62.300 -0.339 0.000 0.980 122 V CB 1.673 33.339 31.823 -0.261 0.000 1.033 122 V HN 0.458 nan 8.190 nan 0.000 0.429 123 Y N 1.596 121.777 120.300 -0.198 0.000 2.309 123 Y HA 0.636 5.186 4.550 -0.000 0.000 0.327 123 Y C 0.984 176.752 175.900 -0.221 0.000 1.172 123 Y CA 0.383 58.365 58.100 -0.198 0.000 1.280 123 Y CB 1.609 40.014 38.460 -0.093 0.000 1.234 123 Y HN 0.865 nan 8.280 nan 0.000 0.512 124 S N 4.333 119.947 115.700 -0.142 0.000 2.552 124 S HA 0.690 5.160 4.470 -0.000 0.000 0.314 124 S C -1.026 173.582 174.600 0.014 0.000 1.099 124 S CA -0.551 57.537 58.200 -0.187 0.000 1.070 124 S CB -0.067 62.820 63.200 -0.521 0.000 0.998 124 S HN 0.551 nan 8.310 nan 0.000 0.474 125 I N 4.295 124.910 120.570 0.074 0.000 2.465 125 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 125 I C -0.236 175.967 176.117 0.144 0.000 1.014 125 I CA -0.669 60.699 61.300 0.114 0.000 1.093 125 I CB 2.071 40.059 38.000 -0.019 0.000 1.267 125 I HN 0.450 nan 8.210 nan 0.000 0.431 126 K N 7.165 127.674 120.400 0.181 0.000 2.376 126 K HA 0.638 4.958 4.320 -0.000 0.000 0.257 126 K C -1.600 175.117 176.600 0.196 0.000 0.939 126 K CA -0.480 55.883 56.287 0.127 0.000 0.809 126 K CB 1.589 34.168 32.500 0.132 0.000 1.121 126 K HN 0.500 nan 8.250 nan 0.000 0.425 127 F N 0.753 120.755 119.950 0.088 0.000 2.629 127 F HA 0.726 5.253 4.527 -0.000 0.000 0.316 127 F C -1.597 174.258 175.800 0.091 0.000 1.081 127 F CA -1.107 56.937 58.000 0.073 0.000 0.954 127 F CB 1.104 40.133 39.000 0.047 0.000 1.337 127 F HN 0.073 nan 8.300 nan 0.000 0.474 128 V N 1.326 121.440 119.914 0.335 0.000 2.914 128 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 128 V C -1.246 175.016 176.094 0.280 0.000 1.084 128 V CA -0.563 61.866 62.300 0.215 0.000 0.963 128 V CB 1.969 33.872 31.823 0.132 0.000 1.025 128 V HN 0.921 nan 8.190 nan 0.000 0.432 129 Q N 2.050 121.989 119.800 0.231 0.000 2.268 129 Q HA 0.481 4.821 4.340 -0.000 0.000 0.266 129 Q C -1.499 174.596 176.000 0.158 0.000 1.006 129 Q CA -0.939 54.992 55.803 0.212 0.000 0.824 129 Q CB 2.049 30.953 28.738 0.277 0.000 1.306 129 Q HN 0.579 nan 8.270 nan 0.000 0.424 130 K N 1.498 121.971 120.400 0.123 0.000 2.298 130 K HA 0.357 4.677 4.320 -0.000 0.000 0.280 130 K C -0.244 176.418 176.600 0.103 0.000 1.032 130 K CA 0.106 56.452 56.287 0.099 0.000 0.958 130 K CB 1.280 33.823 32.500 0.072 0.000 0.978 130 K HN 0.669 nan 8.250 nan 0.000 0.472 131 S N 0.392 116.154 115.700 0.104 0.000 2.998 131 S HA 0.268 4.738 4.470 -0.000 0.000 0.323 131 S C 0.874 175.537 174.600 0.106 0.000 1.141 131 S CA -0.454 57.814 58.200 0.113 0.000 0.873 131 S CB 0.626 63.915 63.200 0.148 0.000 1.315 131 S HN 0.604 nan 8.310 nan 0.000 0.637 132 E N 0.825 121.098 120.200 0.122 0.000 2.015 132 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 132 E C 0.917 177.622 176.600 0.176 0.000 0.991 132 E CA 1.422 57.898 56.400 0.126 0.000 0.802 132 E CB -0.567 29.203 29.700 0.117 0.000 0.759 132 E HN 0.747 nan 8.360 nan 0.000 0.447 133 H N 1.097 120.214 119.070 0.079 0.000 2.655 133 H HA 0.359 4.914 4.556 -0.001 0.000 0.309 133 H C 0.050 175.426 175.328 0.079 0.000 1.180 133 H CA 0.579 56.673 56.048 0.076 0.000 1.087 133 H CB -0.158 29.660 29.762 0.093 0.000 1.494 133 H HN 0.506 nan 8.280 nan 0.000 0.515 134 G N -0.208 108.601 108.800 0.016 0.000 2.610 134 G HA2 0.032 3.992 3.960 -0.000 0.000 0.304 134 G HA3 0.032 3.992 3.960 -0.000 0.000 0.304 134 G C -0.460 174.468 174.900 0.046 0.000 1.309 134 G CA -0.542 44.546 45.100 -0.020 0.000 0.906 134 G HN 0.700 nan 8.290 nan 0.000 0.521 135 A N -0.013 122.842 122.820 0.059 0.000 2.440 135 A HA 0.783 5.103 4.320 -0.000 0.000 0.251 135 A C 1.065 178.697 177.584 0.080 0.000 1.089 135 A CA 1.369 53.462 52.037 0.093 0.000 0.779 135 A CB 0.086 19.164 19.000 0.131 0.000 1.022 135 A HN 2.365 nan 8.150 nan 0.000 0.492 136 T N -0.186 114.430 114.554 0.103 0.000 2.952 136 T HA 0.644 4.994 4.350 -0.000 0.000 0.286 136 T C -0.580 174.148 174.700 0.046 0.000 1.024 136 T CA -0.684 61.454 62.100 0.064 0.000 1.029 136 T CB 1.208 70.160 68.868 0.140 0.000 1.094 136 T HN 0.993 nan 8.240 nan 0.000 0.515 137 L N 1.002 122.217 121.223 -0.014 0.000 2.410 137 L HA 0.742 5.082 4.340 -0.000 0.000 0.270 137 L C -1.773 175.090 176.870 -0.012 0.000 0.983 137 L CA -0.269 54.562 54.840 -0.015 0.000 0.822 137 L CB 1.960 44.001 42.059 -0.031 0.000 1.285 137 L HN 0.796 nan 8.230 nan 0.000 0.409 138 D N 2.769 123.005 120.400 -0.273 0.000 2.362 138 D HA 0.654 5.294 4.640 -0.000 0.000 0.247 138 D C -1.106 175.025 176.300 -0.281 0.000 1.050 138 D CA -0.300 53.476 54.000 -0.374 0.000 0.839 138 D CB 1.687 41.869 40.800 -1.030 0.000 1.283 138 D HN 0.528 nan 8.370 nan 0.000 0.477 139 R N 2.399 122.911 120.500 0.021 0.000 2.513 139 R HA 0.648 4.988 4.340 -0.000 0.000 0.301 139 R C -1.940 174.438 176.300 0.130 0.000 0.968 139 R CA -0.632 55.542 56.100 0.123 0.000 0.872 139 R CB 0.588 31.068 30.300 0.300 0.000 1.177 139 R HN 0.278 nan 8.270 nan 0.000 0.444 140 L N 5.100 126.379 121.223 0.093 0.000 2.346 140 L HA 0.552 4.891 4.340 -0.000 0.000 0.276 140 L C -0.863 176.023 176.870 0.026 0.000 1.006 140 L CA -0.655 54.223 54.840 0.063 0.000 0.817 140 L CB 2.064 44.167 42.059 0.072 0.000 1.272 140 L HN 0.590 nan 8.230 nan 0.000 0.421 141 I N 4.935 125.501 120.570 -0.006 0.000 2.418 141 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 141 I C -0.764 175.349 176.117 -0.008 0.000 1.008 141 I CA -0.377 60.886 61.300 -0.060 0.000 1.104 141 I CB 1.578 39.447 38.000 -0.220 0.000 1.264 141 I HN 0.399 nan 8.210 nan 0.000 0.438 142 L N 7.630 128.812 121.223 -0.068 0.000 2.372 142 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 142 L C -2.527 174.299 176.870 -0.072 0.000 0.989 142 L CA -1.759 53.010 54.840 -0.118 0.000 0.841 142 L CB 2.294 44.154 42.059 -0.332 0.000 1.225 142 L HN 0.221 nan 8.230 nan 0.000 0.414 143 P HA 0.021 nan 4.420 nan 0.000 0.267 143 P C 0.862 178.170 177.300 0.014 0.000 1.205 143 P CA -0.326 62.616 63.100 -0.263 0.000 0.765 143 P CB 0.805 32.227 31.700 -0.465 0.000 0.828 144 L N 3.349 124.482 121.223 -0.151 0.000 2.013 144 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 144 L C 2.338 179.235 176.870 0.045 0.000 1.073 144 L CA 2.724 57.492 54.840 -0.119 0.000 0.753 144 L CB -1.918 39.877 42.059 -0.440 0.000 0.890 144 L HN 0.567 nan 8.230 nan 0.000 0.432 145 G N -1.378 107.414 108.800 -0.014 0.000 2.535 145 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 145 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 145 G C 1.422 176.351 174.900 0.050 0.000 1.122 145 G CA 0.192 45.307 45.100 0.025 0.000 0.769 145 G HN 0.253 nan 8.290 nan 0.000 0.549 146 L N -1.505 119.764 121.223 0.077 0.000 2.556 146 L HA 0.392 4.732 4.340 -0.000 0.000 0.226 146 L C 0.321 177.025 176.870 -0.278 0.000 1.089 146 L CA 0.038 54.869 54.840 -0.015 0.000 0.864 146 L CB -0.089 41.994 42.059 0.041 0.000 1.067 146 L HN 0.288 nan 8.230 nan 0.000 0.477 147 Y N -0.383 119.976 120.300 0.099 0.000 2.578 147 Y HA 0.283 4.834 4.550 0.000 0.000 0.317 147 Y C -1.341 174.655 175.900 0.160 0.000 0.940 147 Y CA -1.434 56.729 58.100 0.105 0.000 1.174 147 Y CB 0.082 38.627 38.460 0.142 0.000 1.198 147 Y HN 0.042 nan 8.280 nan 0.000 0.597 148 P HA -0.157 nan 4.420 nan 0.000 0.218 148 P C 0.383 177.788 177.300 0.175 0.000 1.148 148 P CA 1.637 64.841 63.100 0.174 0.000 0.822 148 P CB 0.538 32.290 31.700 0.087 0.000 0.784 149 D N -0.939 119.525 120.400 0.107 0.000 2.349 149 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 149 D C 0.523 176.866 176.300 0.071 0.000 1.063 149 D CA 0.051 54.096 54.000 0.076 0.000 0.847 149 D CB 0.040 40.851 40.800 0.019 0.000 0.933 149 D HN 0.145 nan 8.370 nan 0.000 0.513 150 L N 1.956 123.222 121.223 0.073 0.000 2.410 150 L HA 0.092 4.432 4.340 -0.000 0.000 0.273 150 L C 0.876 177.852 176.870 0.177 0.000 1.144 150 L CA 0.403 55.221 54.840 -0.037 0.000 0.863 150 L CB 0.595 42.374 42.059 -0.467 0.000 1.140 150 L HN -0.197 nan 8.230 nan 0.000 0.463 151 Q N 1.624 121.513 119.800 0.147 0.000 2.237 151 Q HA 0.451 4.791 4.340 -0.000 0.000 0.219 151 Q C 1.204 177.433 176.000 0.381 0.000 0.999 151 Q CA -0.154 55.794 55.803 0.241 0.000 0.959 151 Q CB 0.746 29.574 28.738 0.151 0.000 1.173 151 Q HN 0.753 nan 8.270 nan 0.000 0.527 152 A N 1.326 124.360 122.820 0.356 0.000 1.892 152 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 152 A C 1.770 179.574 177.584 0.368 0.000 1.188 152 A CA 2.280 54.580 52.037 0.438 0.000 0.631 152 A CB -0.704 18.469 19.000 0.288 0.000 0.822 152 A HN 0.777 nan 8.150 nan 0.000 0.447 153 K N -0.956 119.567 120.400 0.205 0.000 2.442 153 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 153 K C 0.322 176.957 176.600 0.058 0.000 1.042 153 K CA 1.337 57.691 56.287 0.112 0.000 0.958 153 K CB -0.203 32.340 32.500 0.070 0.000 0.766 153 K HN 0.344 nan 8.250 nan 0.000 0.474 154 D N 0.803 121.230 120.400 0.045 0.000 2.323 154 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 154 D C 0.015 176.159 176.300 -0.260 0.000 0.973 154 D CA 0.493 54.416 54.000 -0.128 0.000 0.874 154 D CB -0.017 40.655 40.800 -0.214 0.000 0.930 154 D HN 0.212 nan 8.370 nan 0.000 0.521 155 F N 2.284 122.142 119.950 -0.154 0.000 2.705 155 F HA 0.118 4.645 4.527 -0.000 0.000 0.355 155 F C 0.870 176.511 175.800 -0.264 0.000 1.172 155 F CA -0.193 57.642 58.000 -0.276 0.000 1.332 155 F CB -0.510 38.190 39.000 -0.501 0.000 1.621 155 F HN -0.365 nan 8.300 nan 0.000 0.605 156 Q N 1.823 121.555 119.800 -0.113 0.000 2.311 156 Q HA 0.153 4.493 4.340 -0.000 0.000 0.272 156 Q C 1.167 177.072 176.000 -0.158 0.000 1.012 156 Q CA 0.077 55.807 55.803 -0.121 0.000 0.891 156 Q CB 1.094 29.769 28.738 -0.105 0.000 1.201 156 Q HN 0.698 nan 8.270 nan 0.000 0.391 157 I N -0.909 119.535 120.570 -0.209 0.000 3.927 157 I HA 0.072 4.242 4.170 -0.000 0.000 0.332 157 I C 0.597 176.539 176.117 -0.292 0.000 1.485 157 I CA -0.340 60.783 61.300 -0.295 0.000 1.131 157 I CB 0.224 37.915 38.000 -0.515 0.000 1.092 157 I HN 0.516 nan 8.210 nan 0.000 0.410 158 I N 1.942 122.398 120.570 -0.190 0.000 2.226 158 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 158 I C 0.929 176.983 176.117 -0.105 0.000 1.100 158 I CA 1.319 62.535 61.300 -0.139 0.000 1.374 158 I CB -1.184 36.759 38.000 -0.095 0.000 1.057 158 I HN 0.545 nan 8.210 nan 0.000 0.413 159 N N 1.106 119.749 118.700 -0.095 0.000 2.531 159 N HA 0.191 4.931 4.740 -0.000 0.000 0.268 159 N C 0.882 176.348 175.510 -0.073 0.000 1.023 159 N CA -0.347 52.665 53.050 -0.064 0.000 0.896 159 N CB 1.481 39.938 38.487 -0.050 0.000 1.233 159 N HN -0.182 nan 8.380 nan 0.000 0.512 160 I N 3.563 124.103 120.570 -0.050 0.000 2.315 160 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 160 I C 1.971 177.996 176.117 -0.153 0.000 1.117 160 I CA 1.036 62.293 61.300 -0.073 0.000 1.404 160 I CB -0.620 37.392 38.000 0.019 0.000 1.071 160 I HN 0.717 nan 8.210 nan 0.000 0.419 161 I N 0.708 121.226 120.570 -0.087 0.000 2.252 161 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 161 I C 2.606 178.670 176.117 -0.088 0.000 1.102 161 I CA 1.325 62.572 61.300 -0.089 0.000 1.385 161 I CB -0.336 37.674 38.000 0.016 0.000 1.064 161 I HN 0.278 nan 8.210 nan 0.000 0.414 162 E N 1.242 121.402 120.200 -0.066 0.000 2.058 162 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 162 E C 2.225 178.777 176.600 -0.079 0.000 0.997 162 E CA 1.437 57.801 56.400 -0.060 0.000 0.801 162 E CB -0.071 29.595 29.700 -0.057 0.000 0.746 162 E HN 0.309 nan 8.360 nan 0.000 0.450 163 L N 0.350 121.506 121.223 -0.112 0.000 2.017 163 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 163 L C 2.265 179.082 176.870 -0.088 0.000 1.073 163 L CA 1.435 56.195 54.840 -0.133 0.000 0.745 163 L CB -0.481 41.480 42.059 -0.164 0.000 0.894 163 L HN 0.084 nan 8.230 nan 0.000 0.432 164 V N 0.091 119.912 119.914 -0.156 0.000 2.594 164 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 164 V C 2.278 178.418 176.094 0.077 0.000 1.069 164 V CA 1.942 64.177 62.300 -0.108 0.000 1.082 164 V CB -0.984 30.511 31.823 -0.546 0.000 0.680 164 V HN 0.624 nan 8.190 nan 0.000 0.469 165 N N 0.144 118.848 118.700 0.006 0.000 2.461 165 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 165 N C 1.731 177.247 175.510 0.010 0.000 1.134 165 N CA 0.878 53.942 53.050 0.024 0.000 0.878 165 N CB 0.187 38.679 38.487 0.008 0.000 0.972 165 N HN 0.584 nan 8.380 nan 0.000 0.456 166 S N -1.307 114.414 115.700 0.036 0.000 2.575 166 S HA 0.194 4.664 4.470 -0.000 0.000 0.215 166 S C 0.996 175.566 174.600 -0.049 0.000 0.966 166 S CA -0.331 57.860 58.200 -0.015 0.000 0.911 166 S CB 0.488 63.657 63.200 -0.051 0.000 0.780 166 S HN 0.226 nan 8.310 nan 0.000 0.514 167 G N 1.485 110.193 108.800 -0.153 0.000 2.630 167 G HA2 0.313 4.273 3.960 -0.000 0.000 0.223 167 G HA3 0.313 4.273 3.960 -0.000 0.000 0.223 167 G C 0.529 175.212 174.900 -0.363 0.000 1.434 167 G CA -0.487 44.342 45.100 -0.451 0.000 1.057 167 G HN 0.273 nan 8.290 nan 0.000 0.570 168 K N -1.577 118.558 120.400 -0.441 0.000 2.057 168 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 168 K C -0.118 176.165 176.600 -0.528 0.000 1.049 168 K CA 1.002 57.013 56.287 -0.461 0.000 0.931 168 K CB -0.213 31.962 32.500 -0.541 0.000 0.714 168 K HN 0.402 nan 8.250 nan 0.000 0.440 169 Y N 0.132 120.321 120.300 -0.185 0.000 2.528 169 Y HA 0.277 4.826 4.550 -0.000 0.000 0.335 169 Y C -0.210 175.656 175.900 -0.057 0.000 1.093 169 Y CA -1.202 56.843 58.100 -0.092 0.000 1.134 169 Y CB 1.197 39.624 38.460 -0.055 0.000 1.253 169 Y HN -0.210 nan 8.280 nan 0.000 0.478 170 K N 1.546 122.051 120.400 0.174 0.000 2.174 170 K HA 0.404 4.724 4.320 -0.000 0.000 0.275 170 K C -1.236 175.478 176.600 0.189 0.000 1.015 170 K CA -0.575 55.791 56.287 0.132 0.000 0.933 170 K CB 0.714 33.281 32.500 0.111 0.000 1.025 170 K HN 0.603 nan 8.250 nan 0.000 0.463 171 L N 5.236 126.562 121.223 0.172 0.000 2.455 171 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 171 L C -0.125 176.914 176.870 0.282 0.000 1.174 171 L CA 0.757 55.730 54.840 0.223 0.000 0.869 171 L CB 0.044 42.211 42.059 0.179 0.000 1.130 171 L HN 0.906 nan 8.230 nan 0.000 0.474 172 F N 2.944 122.981 119.950 0.145 0.000 2.658 172 F HA 0.345 4.872 4.527 0.000 0.000 0.293 172 F C 0.085 175.948 175.800 0.106 0.000 0.986 172 F CA 0.479 58.544 58.000 0.108 0.000 1.182 172 F CB 0.413 39.467 39.000 0.091 0.000 0.965 172 F HN 0.631 nan 8.300 nan 0.000 0.659 173 E N 0.912 121.136 120.200 0.040 0.000 2.390 173 E HA 0.520 4.870 4.350 -0.000 0.000 0.277 173 E C -2.070 174.593 176.600 0.105 0.000 0.939 173 E CA -1.166 55.179 56.400 -0.092 0.000 0.769 173 E CB 2.423 32.021 29.700 -0.170 0.000 1.251 173 E HN 0.093 nan 8.360 nan 0.000 0.450 174 L N 0.924 122.141 121.223 -0.010 0.000 2.381 174 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 174 L C -1.245 175.578 176.870 -0.079 0.000 0.988 174 L CA -0.241 54.546 54.840 -0.089 0.000 0.824 174 L CB 1.698 43.656 42.059 -0.168 0.000 1.263 174 L HN 0.686 nan 8.230 nan 0.000 0.410 175 E N 4.241 124.416 120.200 -0.041 0.000 2.145 175 E HA 0.455 4.805 4.350 -0.000 0.000 0.270 175 E C -1.222 175.320 176.600 -0.096 0.000 0.906 175 E CA -0.554 55.832 56.400 -0.023 0.000 0.761 175 E CB 1.652 31.428 29.700 0.126 0.000 1.116 175 E HN 0.605 nan 8.360 nan 0.000 0.408 176 Q N 1.817 121.565 119.800 -0.087 0.000 2.387 176 Q HA 0.403 4.743 4.340 -0.000 0.000 0.273 176 Q C -0.917 175.059 176.000 -0.039 0.000 1.089 176 Q CA -0.693 55.056 55.803 -0.089 0.000 0.824 176 Q CB 2.918 31.594 28.738 -0.104 0.000 1.367 176 Q HN 0.428 nan 8.270 nan 0.000 0.443 177 E N 1.806 121.996 120.200 -0.016 0.000 2.266 177 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 177 E C -1.656 174.961 176.600 0.029 0.000 0.879 177 E CA -0.790 55.620 56.400 0.017 0.000 0.762 177 E CB 1.226 30.955 29.700 0.048 0.000 1.199 177 E HN 0.267 nan 8.360 nan 0.000 0.422 178 L N 3.434 124.678 121.223 0.035 0.000 2.349 178 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 178 L C -0.353 176.572 176.870 0.091 0.000 0.996 178 L CA -0.383 54.488 54.840 0.051 0.000 0.825 178 L CB 1.325 43.395 42.059 0.019 0.000 1.243 178 L HN 0.570 nan 8.230 nan 0.000 0.412 179 Q N 2.400 122.282 119.800 0.136 0.000 2.451 179 Q HA 0.697 5.037 4.340 -0.000 0.000 0.281 179 Q C -1.309 174.828 176.000 0.228 0.000 1.099 179 Q CA -0.854 55.041 55.803 0.154 0.000 0.806 179 Q CB 3.346 32.157 28.738 0.122 0.000 1.419 179 Q HN 0.432 nan 8.270 nan 0.000 0.427 180 L N 3.170 124.510 121.223 0.196 0.000 2.296 180 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 180 L C -0.494 176.524 176.870 0.246 0.000 1.023 180 L CA -0.531 54.425 54.840 0.194 0.000 0.812 180 L CB 0.969 43.103 42.059 0.125 0.000 1.223 180 L HN 0.576 nan 8.230 nan 0.000 0.421 181 I N 0.536 121.227 120.570 0.201 0.000 3.145 181 I HA 0.524 4.694 4.170 -0.000 0.000 0.313 181 I C -1.049 174.976 176.117 -0.152 0.000 1.122 181 I CA -1.151 60.186 61.300 0.062 0.000 0.987 181 I CB 2.020 40.044 38.000 0.040 0.000 1.236 181 I HN 0.321 nan 8.210 nan 0.000 0.453 182 L N 2.780 123.723 121.223 -0.468 0.000 2.371 182 L HA 0.552 4.891 4.340 -0.000 0.000 0.272 182 L C 0.707 177.424 176.870 -0.256 0.000 1.124 182 L CA -0.476 54.031 54.840 -0.555 0.000 0.816 182 L CB 1.320 42.991 42.059 -0.647 0.000 1.129 182 L HN 0.811 nan 8.230 nan 0.000 0.448 183 A N 2.536 125.242 122.820 -0.189 0.000 2.524 183 A HA 0.474 4.794 4.320 -0.000 0.000 0.250 183 A C 0.565 178.052 177.584 -0.162 0.000 1.078 183 A CA 0.372 52.322 52.037 -0.147 0.000 0.761 183 A CB -0.157 18.777 19.000 -0.109 0.000 1.012 183 A HN 0.821 nan 8.150 nan 0.000 0.500 184 G N 1.484 110.178 108.800 -0.177 0.000 2.642 184 G HA2 0.383 4.343 3.960 -0.000 0.000 0.291 184 G HA3 0.383 4.343 3.960 -0.000 0.000 0.291 184 G C 0.516 175.319 174.900 -0.160 0.000 1.345 184 G CA -0.282 44.719 45.100 -0.165 0.000 1.043 184 G HN 0.667 nan 8.290 nan 0.000 0.528 185 N N 0.034 118.649 118.700 -0.141 0.000 2.104 185 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 185 N C 1.962 177.383 175.510 -0.149 0.000 1.024 185 N CA 1.429 54.403 53.050 -0.127 0.000 0.853 185 N CB 0.067 38.492 38.487 -0.102 0.000 1.008 185 N HN 0.510 nan 8.380 nan 0.000 0.424 186 E N 0.656 120.750 120.200 -0.178 0.000 2.049 186 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 186 E C 1.925 178.383 176.600 -0.236 0.000 1.007 186 E CA 1.411 57.688 56.400 -0.205 0.000 0.809 186 E CB -0.226 29.314 29.700 -0.267 0.000 0.749 186 E HN 0.466 nan 8.360 nan 0.000 0.450 187 Q N 0.178 119.814 119.800 -0.275 0.000 2.079 187 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 187 Q C 2.245 178.136 176.000 -0.182 0.000 0.974 187 Q CA 0.715 56.373 55.803 -0.241 0.000 0.840 187 Q CB -0.175 28.422 28.738 -0.236 0.000 0.898 187 Q HN 0.244 nan 8.270 nan 0.000 0.430 188 I N 1.637 122.109 120.570 -0.163 0.000 2.069 188 I HA -0.344 3.826 4.170 -0.000 0.000 0.237 188 I C 2.134 178.137 176.117 -0.191 0.000 1.053 188 I CA 2.034 63.251 61.300 -0.140 0.000 1.311 188 I CB -1.467 36.465 38.000 -0.113 0.000 1.030 188 I HN 0.396 nan 8.210 nan 0.000 0.398 189 K N 0.748 121.031 120.400 -0.195 0.000 2.057 189 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 189 K C 0.954 177.333 176.600 -0.368 0.000 1.050 189 K CA 0.890 57.038 56.287 -0.232 0.000 0.935 189 K CB -0.375 32.035 32.500 -0.150 0.000 0.715 189 K HN 0.337 nan 8.250 nan 0.000 0.439 193 L N 0.284 121.502 121.223 -0.008 0.000 2.304 193 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 193 L C 0.116 176.969 176.870 -0.028 0.000 1.010 193 L CA -1.262 53.566 54.840 -0.020 0.000 0.813 193 L CB 1.268 43.301 42.059 -0.043 0.000 1.315 193 L HN 0.290 nan 8.230 nan 0.000 0.445 194 N N 0.254 118.940 118.700 -0.023 0.000 2.489 194 N HA 0.190 4.930 4.740 -0.000 0.000 0.284 194 N C -0.551 174.933 175.510 -0.044 0.000 1.158 194 N CA -0.570 52.464 53.050 -0.027 0.000 0.965 194 N CB 0.921 39.400 38.487 -0.013 0.000 1.195 194 N HN 0.469 nan 8.380 nan 0.000 0.506 195 E N 0.573 120.743 120.200 -0.050 0.000 2.502 195 E HA -0.120 4.229 4.350 -0.000 0.000 0.261 195 E C -0.071 176.488 176.600 -0.069 0.000 0.974 195 E CA 0.741 57.101 56.400 -0.068 0.000 0.936 195 E CB -0.032 29.630 29.700 -0.063 0.000 0.926 195 E HN 0.582 nan 8.360 nan 0.000 0.459 196 N N 1.301 119.935 118.700 -0.109 0.000 2.909 196 N HA -0.173 4.567 4.740 -0.000 0.000 0.242 196 N C -0.924 174.545 175.510 -0.067 0.000 0.975 196 N CA 0.424 53.390 53.050 -0.140 0.000 0.921 196 N CB -0.456 37.974 38.487 -0.095 0.000 1.112 196 N HN 0.468 nan 8.380 nan 0.000 0.581 197 D N 1.401 121.780 120.400 -0.036 0.000 2.443 197 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 197 D C -2.035 174.291 176.300 0.043 0.000 1.136 197 D CA -0.773 53.239 54.000 0.021 0.000 0.879 197 D CB 0.464 41.265 40.800 0.001 0.000 1.195 197 D HN 0.132 nan 8.370 nan 0.000 0.443 198 P HA 0.119 nan 4.420 nan 0.000 0.276 198 P C -0.736 176.596 177.300 0.053 0.000 1.230 198 P CA -0.314 62.929 63.100 0.239 0.000 0.776 198 P CB 0.944 32.797 31.700 0.255 0.000 0.888 199 V N 4.286 124.222 119.914 0.038 0.000 2.709 199 V HA 0.314 4.434 4.120 -0.000 0.000 0.308 199 V C -0.184 175.929 176.094 0.033 0.000 1.062 199 V CA -0.591 61.723 62.300 0.022 0.000 0.901 199 V CB 1.554 33.430 31.823 0.088 0.000 1.003 199 V HN 0.300 nan 8.190 nan 0.000 0.425 200 F N 3.415 123.462 119.950 0.161 0.000 2.456 200 F HA 0.413 4.941 4.527 0.001 0.000 0.358 200 F C 0.556 176.403 175.800 0.078 0.000 1.095 200 F CA -0.161 57.913 58.000 0.122 0.000 1.216 200 F CB 0.663 39.734 39.000 0.119 0.000 1.125 200 F HN 0.315 nan 8.300 nan 0.000 0.549 201 K N 4.894 125.435 120.400 0.235 0.000 2.425 201 K HA 0.468 4.788 4.320 -0.000 0.000 0.259 201 K C -1.707 174.909 176.600 0.026 0.000 0.978 201 K CA -0.873 55.409 56.287 -0.009 0.000 0.883 201 K CB 0.994 33.478 32.500 -0.026 0.000 1.110 201 K HN 0.588 nan 8.250 nan 0.000 0.436 202 L N 3.791 125.013 121.223 -0.001 0.000 2.264 202 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 202 L C -1.108 175.778 176.870 0.027 0.000 1.039 202 L CA 0.204 55.068 54.840 0.041 0.000 0.829 202 L CB 1.282 43.394 42.059 0.089 0.000 1.211 202 L HN 0.482 nan 8.230 nan 0.000 0.427 203 S N 2.686 118.413 115.700 0.044 0.000 2.480 203 S HA 0.670 5.140 4.470 -0.000 0.000 0.286 203 S C -0.313 174.228 174.600 -0.098 0.000 1.180 203 S CA -0.596 57.626 58.200 0.036 0.000 1.075 203 S CB 1.172 64.488 63.200 0.194 0.000 0.996 203 S HN 0.691 nan 8.310 nan 0.000 0.487 204 S N 2.003 117.572 115.700 -0.218 0.000 2.502 204 S HA 0.534 5.004 4.470 -0.000 0.000 0.304 204 S C -0.712 173.651 174.600 -0.394 0.000 1.097 204 S CA -0.710 57.282 58.200 -0.345 0.000 1.045 204 S CB 1.430 64.356 63.200 -0.457 0.000 1.019 204 S HN 0.461 nan 8.310 nan 0.000 0.481 205 V N 3.951 123.634 119.914 -0.385 0.000 2.384 205 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 205 V C -1.047 174.804 176.094 -0.404 0.000 1.020 205 V CA -0.591 61.491 62.300 -0.364 0.000 0.850 205 V CB 0.589 32.218 31.823 -0.325 0.000 0.987 205 V HN 0.799 nan 8.190 nan 0.000 0.436 206 F N 4.388 124.219 119.950 -0.199 0.000 2.408 206 F HA 0.595 5.122 4.527 -0.000 0.000 0.344 206 F C -0.144 175.563 175.800 -0.154 0.000 1.112 206 F CA -0.376 57.588 58.000 -0.060 0.000 1.096 206 F CB 0.969 39.982 39.000 0.021 0.000 1.129 206 F HN 0.357 nan 8.300 nan 0.000 0.486 207 Y N 1.502 121.932 120.300 0.217 0.000 2.409 207 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 207 Y C 0.364 176.396 175.900 0.221 0.000 1.033 207 Y CA -1.184 57.022 58.100 0.176 0.000 1.094 207 Y CB 1.515 40.057 38.460 0.137 0.000 1.210 207 Y HN 0.708 nan 8.280 nan 0.000 0.456 208 A N 2.097 125.090 122.820 0.287 0.000 2.272 208 A HA 0.293 4.612 4.320 -0.000 0.000 0.275 208 A C 0.027 177.719 177.584 0.180 0.000 1.096 208 A CA -0.672 51.490 52.037 0.210 0.000 0.822 208 A CB 0.210 19.216 19.000 0.009 0.000 1.088 208 A HN 0.836 nan 8.150 nan 0.000 0.495 209 E N -0.141 120.046 120.200 -0.021 0.000 2.459 209 E HA -0.043 4.307 4.350 -0.000 0.000 0.264 209 E C -0.003 176.496 176.600 -0.168 0.000 1.055 209 E CA 0.936 57.117 56.400 -0.365 0.000 0.957 209 E CB 0.081 29.448 29.700 -0.555 0.000 0.952 209 E HN 0.712 nan 8.360 nan 0.000 0.448 210 N N 2.233 120.828 118.700 -0.176 0.000 2.780 210 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 210 N C -1.077 174.419 175.510 -0.024 0.000 1.102 210 N CA 1.401 54.397 53.050 -0.090 0.000 0.697 210 N CB -1.029 37.404 38.487 -0.090 0.000 1.028 210 N HN 0.768 nan 8.380 nan 0.000 0.554 214 I N -1.669 119.010 120.570 0.182 0.000 4.323 214 I HA 0.801 4.971 4.170 -0.000 0.000 0.328 214 I C 0.377 176.789 176.117 0.491 0.000 1.310 214 I CA -0.169 61.320 61.300 0.316 0.000 1.186 214 I CB 0.707 38.841 38.000 0.224 0.000 1.130 214 I HN 0.363 nan 8.210 nan 0.000 0.411 215 A N 1.406 124.506 122.820 0.466 0.000 2.604 215 A HA 0.819 5.139 4.320 -0.000 0.000 0.295 215 A C -1.423 176.348 177.584 0.311 0.000 1.067 215 A CA -0.421 51.864 52.037 0.413 0.000 0.683 215 A CB 1.446 20.558 19.000 0.187 0.000 1.281 215 A HN 0.215 nan 8.150 nan 0.000 0.407 216 I N 0.747 121.442 120.570 0.208 0.000 2.545 216 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 216 I C -0.335 175.740 176.117 -0.069 0.000 1.040 216 I CA -0.400 60.873 61.300 -0.045 0.000 1.068 216 I CB 2.320 40.181 38.000 -0.231 0.000 1.251 216 I HN 0.795 nan 8.210 nan 0.000 0.424 217 Q N 4.660 124.365 119.800 -0.158 0.000 2.347 217 Q HA 0.503 4.842 4.340 -0.000 0.000 0.271 217 Q C -2.101 173.691 176.000 -0.346 0.000 1.064 217 Q CA -0.689 55.045 55.803 -0.115 0.000 0.800 217 Q CB 2.296 31.139 28.738 0.174 0.000 1.304 217 Q HN 0.524 nan 8.270 nan 0.000 0.438 218 Y N 1.660 122.002 120.300 0.070 0.000 2.341 218 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 218 Y C -0.657 175.181 175.900 -0.104 0.000 0.965 218 Y CA -0.750 57.314 58.100 -0.059 0.000 1.108 218 Y CB 1.578 40.025 38.460 -0.022 0.000 1.180 218 Y HN 0.663 nan 8.280 nan 0.000 0.458 219 H N 2.551 121.519 119.070 -0.170 0.000 2.529 219 H HA 0.580 5.137 4.556 0.000 0.000 0.348 219 H C -1.993 173.192 175.328 -0.238 0.000 1.079 219 H CA -1.067 54.912 56.048 -0.115 0.000 1.198 219 H CB 0.831 30.580 29.762 -0.021 0.000 1.521 219 H HN 0.587 nan 8.280 nan 0.000 0.514 220 Y N 2.446 122.465 120.300 -0.468 0.000 2.409 220 Y HA 0.412 4.962 4.550 0.000 0.000 0.343 220 Y C -0.199 175.502 175.900 -0.331 0.000 0.973 220 Y CA -0.764 57.183 58.100 -0.254 0.000 1.064 220 Y CB 1.986 40.372 38.460 -0.123 0.000 1.207 220 Y HN 0.600 nan 8.280 nan 0.000 0.452 221 E N 1.050 121.303 120.200 0.088 0.000 2.314 221 E HA 0.137 4.487 4.350 -0.000 0.000 0.272 221 E C -1.750 174.986 176.600 0.227 0.000 0.884 221 E CA -1.217 55.282 56.400 0.164 0.000 0.753 221 E CB 2.157 32.034 29.700 0.294 0.000 1.213 221 E HN 0.508 nan 8.360 nan 0.000 0.432 222 D N 1.328 121.828 120.400 0.168 0.000 2.487 222 D HA -0.000 4.640 4.640 -0.000 0.000 0.243 222 D C 0.062 176.506 176.300 0.240 0.000 1.154 222 D CA 0.379 54.456 54.000 0.128 0.000 0.876 222 D CB 1.175 41.953 40.800 -0.037 0.000 1.161 222 D HN 0.543 nan 8.370 nan 0.000 0.478 223 A N 4.139 126.971 122.820 0.019 0.000 2.308 223 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 223 A C 0.965 178.577 177.584 0.046 0.000 1.216 223 A CA -0.197 51.704 52.037 -0.227 0.000 0.864 223 A CB -0.281 18.190 19.000 -0.883 0.000 0.902 223 A HN 0.678 nan 8.150 nan 0.000 0.499 224 E N 0.736 121.030 120.200 0.156 0.000 2.442 224 E HA 0.271 4.621 4.350 -0.000 0.000 0.262 224 E C -0.265 176.278 176.600 -0.096 0.000 1.004 224 E CA 0.312 56.770 56.400 0.097 0.000 0.928 224 E CB 0.307 30.129 29.700 0.203 0.000 0.937 224 E HN 0.270 nan 8.360 nan 0.000 0.446 225 S N 1.435 116.906 115.700 -0.382 0.000 2.579 225 S HA 0.223 4.693 4.470 -0.000 0.000 0.272 225 S C 0.325 174.679 174.600 -0.410 0.000 1.141 225 S CA -0.082 57.793 58.200 -0.543 0.000 0.843 225 S CB 1.556 64.110 63.200 -1.076 0.000 1.122 225 S HN 0.624 nan 8.310 nan 0.000 0.468 226 T N 0.576 114.963 114.554 -0.278 0.000 3.129 226 T HA 0.272 4.622 4.350 -0.000 0.000 0.251 226 T C 0.864 175.469 174.700 -0.159 0.000 1.117 226 T CA 0.365 62.362 62.100 -0.171 0.000 1.034 226 T CB -0.141 68.666 68.868 -0.101 0.000 0.968 226 T HN 0.383 nan 8.240 nan 0.000 0.526 227 K N 0.623 120.882 120.400 -0.235 0.000 2.354 227 K HA 0.305 4.625 4.320 -0.000 0.000 0.194 227 K C -0.263 176.348 176.600 0.019 0.000 1.045 227 K CA 0.029 56.267 56.287 -0.081 0.000 1.026 227 K CB 0.308 32.817 32.500 0.016 0.000 0.866 227 K HN 0.775 nan 8.250 nan 0.000 0.530 228 Y N -4.289 116.009 120.300 -0.004 0.000 2.689 228 Y HA 0.683 5.234 4.550 0.002 0.000 0.333 228 Y C -0.935 174.953 175.900 -0.020 0.000 1.208 228 Y CA -1.865 56.228 58.100 -0.012 0.000 1.055 228 Y CB 0.873 39.327 38.460 -0.010 0.000 1.304 228 Y HN -0.357 nan 8.280 nan 0.000 0.455 229 V N 1.540 121.592 119.914 0.230 0.000 2.735 229 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 229 V C -0.931 175.239 176.094 0.127 0.000 1.061 229 V CA -1.025 61.362 62.300 0.146 0.000 0.913 229 V CB 2.031 33.883 31.823 0.049 0.000 1.005 229 V HN 0.714 nan 8.190 nan 0.000 0.428 230 V N 3.003 122.949 119.914 0.053 0.000 2.333 230 V HA 0.359 4.479 4.120 -0.000 0.000 0.274 230 V C -0.279 175.673 176.094 -0.237 0.000 1.028 230 V CA -0.541 61.656 62.300 -0.172 0.000 0.851 230 V CB 1.209 32.848 31.823 -0.308 0.000 1.000 230 V HN 0.815 nan 8.190 nan 0.000 0.456 231 D N 5.303 125.563 120.400 -0.233 0.000 2.396 231 D HA 0.321 4.961 4.640 -0.000 0.000 0.225 231 D C -0.334 175.841 176.300 -0.209 0.000 1.121 231 D CA -0.011 53.905 54.000 -0.140 0.000 0.853 231 D CB 1.199 41.961 40.800 -0.064 0.000 1.043 231 D HN 0.293 nan 8.370 nan 0.000 0.500 232 F N 1.891 121.840 119.950 -0.002 0.000 2.429 232 F HA 0.088 4.614 4.527 -0.002 0.000 0.348 232 F C 1.613 177.410 175.800 -0.006 0.000 1.109 232 F CA -0.417 57.579 58.000 -0.006 0.000 1.232 232 F CB 0.706 39.700 39.000 -0.010 0.000 1.157 232 F HN 0.116 nan 8.300 nan 0.000 0.564 233 N N 0.000 118.810 118.700 0.183 0.000 1.763 233 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 233 N CA 0.000 53.110 53.050 0.099 0.000 0.885 233 N CB 0.000 38.527 38.487 0.066 0.000 1.341 233 N HN 0.000 nan 8.380 nan 0.000 0.667