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 1wws_1_F DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.801 176.870 -0.115 0.000 1.165 2 L CA 0.000 54.859 54.840 0.032 0.000 0.813 2 L CB 0.000 42.090 42.059 0.053 0.000 0.961 5 V N 1.024 121.054 119.914 0.193 0.000 2.282 5 V HA -0.328 3.783 4.120 -0.015 0.000 0.249 5 V C 2.182 178.406 176.094 0.216 0.000 1.057 5 V CA 2.790 65.233 62.300 0.239 0.000 1.032 5 V CB -0.691 31.206 31.823 0.124 0.000 0.645 5 V HN 0.964 nan 8.190 nan 0.000 0.447 6 A N -0.654 122.245 122.820 0.132 0.000 1.972 6 A HA -0.246 4.065 4.320 -0.015 0.000 0.219 6 A C 2.150 179.804 177.584 0.118 0.000 1.169 6 A CA 1.912 54.014 52.037 0.109 0.000 0.635 6 A CB -0.427 18.614 19.000 0.069 0.000 0.810 6 A HN 0.677 nan 8.150 nan 0.000 0.446 7 E N -1.392 118.858 120.200 0.083 0.000 2.107 7 E HA -0.096 4.246 4.350 -0.015 0.000 0.191 7 E C 1.608 178.260 176.600 0.087 0.000 0.982 7 E CA 0.872 57.293 56.400 0.035 0.000 0.809 7 E CB -0.241 29.419 29.700 -0.067 0.000 0.756 7 E HN 0.637 nan 8.360 nan 0.000 0.459 8 F N 1.973 122.008 119.950 0.142 0.000 2.075 8 F HA -0.165 4.353 4.527 -0.016 0.000 0.297 8 F C 2.224 178.246 175.800 0.370 0.000 1.113 8 F CA 1.441 59.588 58.000 0.245 0.000 1.218 8 F CB -0.377 38.758 39.000 0.225 0.000 0.984 8 F HN -0.022 nan 8.300 nan 0.000 0.472 9 E N -0.356 120.110 120.200 0.443 0.000 2.085 9 E HA -0.283 4.058 4.350 -0.015 0.000 0.194 9 E C 2.311 179.085 176.600 0.289 0.000 0.994 9 E CA 1.339 57.926 56.400 0.312 0.000 0.801 9 E CB -0.328 29.474 29.700 0.170 0.000 0.743 9 E HN 0.319 nan 8.360 nan 0.000 0.453 10 R N 0.967 121.599 120.500 0.220 0.000 2.091 10 R HA -0.150 4.182 4.340 -0.015 0.000 0.238 10 R C 2.337 178.739 176.300 0.170 0.000 1.136 10 R CA 1.134 57.329 56.100 0.159 0.000 0.959 10 R CB -0.167 30.200 30.300 0.111 0.000 0.856 10 R HN 0.167 nan 8.270 nan 0.000 0.437 11 L N -0.387 120.951 121.223 0.190 0.000 2.056 11 L HA -0.131 4.200 4.340 -0.015 0.000 0.207 11 L C 2.261 179.194 176.870 0.105 0.000 1.078 11 L CA 1.115 56.033 54.840 0.130 0.000 0.749 11 L CB -0.434 41.669 42.059 0.073 0.000 0.901 11 L HN 0.170 nan 8.230 nan 0.000 0.433 12 F N 0.295 120.344 119.950 0.166 0.000 2.161 12 F HA -0.205 4.314 4.527 -0.014 0.000 0.300 12 F C 2.740 178.600 175.800 0.100 0.000 1.089 12 F CA 1.338 59.426 58.000 0.147 0.000 1.282 12 F CB -0.298 38.793 39.000 0.153 0.000 1.010 12 F HN -0.047 nan 8.300 nan 0.000 0.485 13 R N -0.081 120.576 120.500 0.262 0.000 2.061 13 R HA -0.147 4.185 4.340 -0.015 0.000 0.230 13 R C 2.147 178.513 176.300 0.111 0.000 1.140 13 R CA 1.632 57.828 56.100 0.159 0.000 0.940 13 R CB -0.733 29.643 30.300 0.126 0.000 0.839 13 R HN 0.362 nan 8.270 nan 0.000 0.429 14 Q N 0.138 119.997 119.800 0.098 0.000 2.167 14 Q HA -0.061 4.270 4.340 -0.015 0.000 0.202 14 Q C 2.125 178.163 176.000 0.063 0.000 0.970 14 Q CA 1.365 57.209 55.803 0.067 0.000 0.855 14 Q CB -0.068 28.704 28.738 0.056 0.000 0.911 14 Q HN 0.343 nan 8.270 nan 0.000 0.438 15 A N 0.817 123.679 122.820 0.070 0.000 1.872 15 A HA 0.104 4.415 4.320 -0.015 0.000 0.214 15 A C 1.779 179.397 177.584 0.056 0.000 1.187 15 A CA 1.582 53.653 52.037 0.055 0.000 0.614 15 A CB -0.055 18.957 19.000 0.021 0.000 0.826 15 A HN 0.331 nan 8.150 nan 0.000 0.442 16 A N -2.669 120.195 122.820 0.074 0.000 2.538 16 A HA 0.484 4.796 4.320 -0.015 0.000 0.276 16 A C 1.184 178.810 177.584 0.070 0.000 0.908 16 A CA 0.821 52.897 52.037 0.066 0.000 1.042 16 A CB -0.708 18.331 19.000 0.065 0.000 1.218 16 A HN 1.959 nan 8.150 nan 0.000 0.517 17 G N 0.387 109.235 108.800 0.080 0.000 2.366 17 G HA2 -0.214 3.737 3.960 -0.015 0.000 0.299 17 G HA3 -0.214 3.737 3.960 -0.015 0.000 0.299 17 G C -0.113 174.831 174.900 0.073 0.000 1.020 17 G CA 0.888 46.029 45.100 0.069 0.000 1.026 17 G HN 0.684 nan 8.290 nan 0.000 0.512 18 L N -0.527 120.770 121.223 0.124 0.000 2.334 18 L HA 0.547 4.878 4.340 -0.015 0.000 0.276 18 L C -0.213 176.719 176.870 0.104 0.000 1.014 18 L CA -1.017 53.889 54.840 0.111 0.000 0.815 18 L CB 1.982 44.149 42.059 0.180 0.000 1.268 18 L HN 0.178 nan 8.230 nan 0.000 0.428 19 D N 2.086 122.500 120.400 0.022 0.000 2.473 19 D HA 0.255 4.887 4.640 -0.015 0.000 0.226 19 D C -0.721 175.529 176.300 -0.082 0.000 1.089 19 D CA -0.236 53.761 54.000 -0.005 0.000 0.883 19 D CB 1.446 42.243 40.800 -0.005 0.000 1.029 19 D HN 0.137 nan 8.370 nan 0.000 0.517 20 V N 3.828 123.633 119.914 -0.181 0.000 2.614 20 V HA 0.175 4.286 4.120 -0.015 0.000 0.291 20 V C -0.093 175.891 176.094 -0.184 0.000 1.049 20 V CA -0.472 61.630 62.300 -0.331 0.000 1.038 20 V CB 1.473 32.764 31.823 -0.886 0.000 0.980 20 V HN 0.574 nan 8.190 nan 0.000 0.481 21 D N 5.143 125.468 120.400 -0.125 0.000 2.317 21 D HA 0.130 4.762 4.640 -0.015 0.000 0.252 21 D C 1.077 177.305 176.300 -0.119 0.000 1.174 21 D CA -0.101 53.848 54.000 -0.085 0.000 0.866 21 D CB 1.264 42.039 40.800 -0.042 0.000 1.127 21 D HN 0.636 nan 8.370 nan 0.000 0.467 22 K N 2.703 123.048 120.400 -0.092 0.000 2.228 22 K HA -0.177 4.135 4.320 -0.015 0.000 0.205 22 K C 1.143 177.678 176.600 -0.109 0.000 1.045 22 K CA 0.918 57.150 56.287 -0.092 0.000 0.931 22 K CB 0.100 32.573 32.500 -0.044 0.000 0.727 22 K HN 0.430 nan 8.250 nan 0.000 0.458 23 N N 1.014 119.657 118.700 -0.094 0.000 2.515 23 N HA -0.081 4.651 4.740 -0.015 0.000 0.185 23 N C 0.491 175.920 175.510 -0.134 0.000 1.109 23 N CA 0.877 53.872 53.050 -0.092 0.000 0.903 23 N CB 0.209 38.659 38.487 -0.061 0.000 0.969 23 N HN 0.250 nan 8.380 nan 0.000 0.450 24 D N 0.010 120.294 120.400 -0.194 0.000 2.417 24 D HA 0.144 4.776 4.640 -0.015 0.000 0.207 24 D C 1.936 177.987 176.300 -0.415 0.000 1.075 24 D CA -0.112 53.702 54.000 -0.310 0.000 0.851 24 D CB 0.670 41.234 40.800 -0.393 0.000 0.976 24 D HN 0.191 nan 8.370 nan 0.000 0.505 25 L N 0.756 121.754 121.223 -0.375 0.000 2.131 25 L HA -0.174 4.157 4.340 -0.015 0.000 0.210 25 L C 2.406 179.022 176.870 -0.424 0.000 1.092 25 L CA 0.889 55.425 54.840 -0.507 0.000 0.759 25 L CB -0.238 41.548 42.059 -0.455 0.000 0.903 25 L HN -0.083 nan 8.230 nan 0.000 0.435 26 K N 1.031 121.278 120.400 -0.256 0.000 2.032 26 K HA -0.236 4.075 4.320 -0.015 0.000 0.209 26 K C 2.202 178.703 176.600 -0.166 0.000 1.048 26 K CA 1.602 57.788 56.287 -0.168 0.000 0.927 26 K CB -0.216 32.218 32.500 -0.110 0.000 0.712 26 K HN -0.049 nan 8.250 nan 0.000 0.441 27 R N 0.190 120.576 120.500 -0.190 0.000 2.075 27 R HA 0.018 4.349 4.340 -0.015 0.000 0.232 27 R C 2.030 178.229 176.300 -0.168 0.000 1.126 27 R CA 1.600 57.609 56.100 -0.152 0.000 0.963 27 R CB -0.869 29.332 30.300 -0.164 0.000 0.858 27 R HN 0.118 nan 8.270 nan 0.000 0.435 28 V N 0.245 119.966 119.914 -0.321 0.000 2.287 28 V HA -0.246 3.865 4.120 -0.015 0.000 0.248 28 V C 2.368 178.322 176.094 -0.232 0.000 1.053 28 V CA 2.194 64.267 62.300 -0.378 0.000 1.027 28 V CB -0.833 30.678 31.823 -0.521 0.000 0.646 28 V HN 0.534 nan 8.190 nan 0.000 0.447 29 S N -0.228 115.322 115.700 -0.251 0.000 2.356 29 S HA -0.247 4.214 4.470 -0.015 0.000 0.223 29 S C 1.762 176.368 174.600 0.010 0.000 1.032 29 S CA 2.032 60.218 58.200 -0.023 0.000 1.005 29 S CB -0.467 62.747 63.200 0.024 0.000 0.867 29 S HN 0.657 nan 8.310 nan 0.000 0.449 30 D N 0.208 120.599 120.400 -0.016 0.000 2.144 30 D HA -0.048 4.583 4.640 -0.015 0.000 0.199 30 D C 1.526 177.841 176.300 0.025 0.000 0.984 30 D CA 0.866 54.866 54.000 0.001 0.000 0.834 30 D CB -0.528 40.269 40.800 -0.005 0.000 0.955 30 D HN 0.483 nan 8.370 nan 0.000 0.465 31 F N 1.189 121.078 119.950 -0.102 0.000 2.075 31 F HA -0.107 4.411 4.527 -0.016 0.000 0.297 31 F C 2.024 177.793 175.800 -0.051 0.000 1.113 31 F CA 1.251 59.202 58.000 -0.083 0.000 1.218 31 F CB -0.322 38.594 39.000 -0.140 0.000 0.984 31 F HN -0.104 nan 8.300 nan 0.000 0.472 32 L N 0.161 121.298 121.223 -0.143 0.000 2.217 32 L HA -0.112 4.219 4.340 -0.015 0.000 0.211 32 L C 2.692 179.504 176.870 -0.097 0.000 1.107 32 L CA 0.949 55.690 54.840 -0.165 0.000 0.783 32 L CB -0.789 41.241 42.059 -0.048 0.000 0.919 32 L HN 0.138 nan 8.230 nan 0.000 0.442 33 R N 1.007 121.477 120.500 -0.050 0.000 2.075 33 R HA -0.154 4.177 4.340 -0.015 0.000 0.232 33 R C 1.707 177.997 176.300 -0.017 0.000 1.126 33 R CA 1.667 57.759 56.100 -0.013 0.000 0.963 33 R CB -0.385 29.916 30.300 0.001 0.000 0.858 33 R HN 0.371 nan 8.270 nan 0.000 0.435 34 N N 1.087 119.739 118.700 -0.080 0.000 2.120 34 N HA -0.120 4.611 4.740 -0.015 0.000 0.188 34 N C 1.600 177.092 175.510 -0.031 0.000 1.024 34 N CA 1.105 54.116 53.050 -0.066 0.000 0.852 34 N CB -0.152 38.264 38.487 -0.118 0.000 1.003 34 N HN 0.193 nan 8.380 nan 0.000 0.424 35 K N 0.688 120.994 120.400 -0.157 0.000 2.097 35 K HA -0.042 4.270 4.320 -0.015 0.000 0.205 35 K C 1.916 178.505 176.600 -0.018 0.000 1.050 35 K CA 0.345 56.569 56.287 -0.106 0.000 0.938 35 K CB -0.611 31.806 32.500 -0.138 0.000 0.718 35 K HN 0.139 nan 8.250 nan 0.000 0.442 36 L N 0.455 121.675 121.223 -0.005 0.000 2.056 36 L HA -0.160 4.171 4.340 -0.015 0.000 0.207 36 L C 2.295 179.184 176.870 0.033 0.000 1.078 36 L CA 1.555 56.400 54.840 0.008 0.000 0.749 36 L CB -0.823 41.240 42.059 0.007 0.000 0.901 36 L HN 0.161 nan 8.230 nan 0.000 0.433 37 Y N 0.317 120.585 120.300 -0.054 0.000 2.181 37 Y HA -0.264 4.278 4.550 -0.014 0.000 0.288 37 Y C 2.173 178.050 175.900 -0.039 0.000 1.146 37 Y CA 2.124 60.199 58.100 -0.042 0.000 1.164 37 Y CB -0.237 38.199 38.460 -0.041 0.000 0.982 37 Y HN 0.309 nan 8.280 nan 0.000 0.515 38 D N 0.174 120.612 120.400 0.064 0.000 2.178 38 D HA -0.157 4.474 4.640 -0.015 0.000 0.202 38 D C 2.265 178.511 176.300 -0.091 0.000 0.974 38 D CA 1.289 55.276 54.000 -0.022 0.000 0.841 38 D CB -0.291 40.531 40.800 0.036 0.000 0.953 38 D HN 0.423 nan 8.370 nan 0.000 0.478 39 L N 0.150 121.330 121.223 -0.072 0.000 2.027 39 L HA -0.125 4.206 4.340 -0.015 0.000 0.206 39 L C 2.521 179.328 176.870 -0.106 0.000 1.074 39 L CA 0.714 55.511 54.840 -0.072 0.000 0.745 39 L CB -0.341 41.688 42.059 -0.050 0.000 0.898 39 L HN 0.024 nan 8.230 nan 0.000 0.433 40 L N -0.528 120.608 121.223 -0.146 0.000 2.141 40 L HA -0.164 4.167 4.340 -0.015 0.000 0.209 40 L C 2.820 179.552 176.870 -0.230 0.000 1.094 40 L CA 0.967 55.702 54.840 -0.175 0.000 0.763 40 L CB -0.646 41.301 42.059 -0.188 0.000 0.908 40 L HN 0.235 nan 8.230 nan 0.000 0.437 41 A N -0.465 122.154 122.820 -0.336 0.000 1.930 41 A HA -0.119 4.192 4.320 -0.015 0.000 0.217 41 A C 2.317 179.808 177.584 -0.155 0.000 1.175 41 A CA 1.515 53.369 52.037 -0.305 0.000 0.627 41 A CB -0.652 18.128 19.000 -0.367 0.000 0.815 41 A HN 0.184 nan 8.150 nan 0.000 0.443 42 V N -0.166 119.675 119.914 -0.122 0.000 2.358 42 V HA -0.208 3.903 4.120 -0.015 0.000 0.246 42 V C 3.054 179.109 176.094 -0.064 0.000 1.047 42 V CA 1.767 64.019 62.300 -0.079 0.000 1.035 42 V CB -1.191 30.592 31.823 -0.067 0.000 0.658 42 V HN 0.602 nan 8.190 nan 0.000 0.452 43 A N -0.030 122.749 122.820 -0.069 0.000 1.908 43 A HA -0.316 3.995 4.320 -0.015 0.000 0.218 43 A C 2.274 179.838 177.584 -0.032 0.000 1.181 43 A CA 2.240 54.251 52.037 -0.043 0.000 0.627 43 A CB -0.563 18.407 19.000 -0.051 0.000 0.818 43 A HN 0.663 nan 8.150 nan 0.000 0.445 44 E N -0.446 119.718 120.200 -0.060 0.000 2.077 44 E HA -0.242 4.099 4.350 -0.015 0.000 0.193 44 E C 2.260 178.854 176.600 -0.010 0.000 0.989 44 E CA 1.275 57.649 56.400 -0.043 0.000 0.800 44 E CB -0.172 29.486 29.700 -0.070 0.000 0.746 44 E HN 0.592 nan 8.360 nan 0.000 0.452 45 R N 0.141 120.631 120.500 -0.017 0.000 2.073 45 R HA -0.141 4.191 4.340 -0.015 0.000 0.234 45 R C 2.028 178.357 176.300 0.048 0.000 1.134 45 R CA 1.767 57.872 56.100 0.008 0.000 0.952 45 R CB -0.125 30.164 30.300 -0.018 0.000 0.850 45 R HN 0.226 nan 8.270 nan 0.000 0.433 46 N N 0.525 119.242 118.700 0.028 0.000 2.120 46 N HA -0.142 4.589 4.740 -0.015 0.000 0.188 46 N C 1.602 177.197 175.510 0.141 0.000 1.024 46 N CA 1.474 54.566 53.050 0.071 0.000 0.852 46 N CB -0.380 38.124 38.487 0.028 0.000 1.003 46 N HN 0.300 nan 8.380 nan 0.000 0.424 47 A N 1.552 124.430 122.820 0.097 0.000 1.902 47 A HA -0.137 4.175 4.320 -0.015 0.000 0.217 47 A C 2.148 179.792 177.584 0.101 0.000 1.181 47 A CA 1.358 53.460 52.037 0.109 0.000 0.623 47 A CB -0.317 18.727 19.000 0.073 0.000 0.818 47 A HN 0.254 nan 8.150 nan 0.000 0.443 48 K N -1.841 118.611 120.400 0.088 0.000 2.097 48 K HA -0.119 4.192 4.320 -0.015 0.000 0.205 48 K C 1.950 178.607 176.600 0.096 0.000 1.050 48 K CA 1.485 57.816 56.287 0.073 0.000 0.938 48 K CB -0.352 32.183 32.500 0.058 0.000 0.718 48 K HN 0.639 nan 8.250 nan 0.000 0.442 49 Y N 2.151 122.456 120.300 0.008 0.000 2.207 49 Y HA -0.160 4.389 4.550 -0.001 0.000 0.287 49 Y C 1.381 177.287 175.900 0.009 0.000 1.156 49 Y CA 1.363 59.467 58.100 0.006 0.000 1.182 49 Y CB 0.029 38.492 38.460 0.004 0.000 0.979 49 Y HN 0.048 nan 8.280 nan 0.000 0.521 50 N N 0.286 119.032 118.700 0.077 0.000 2.383 50 N HA 0.074 4.805 4.740 -0.015 0.000 0.192 50 N C 0.880 176.368 175.510 -0.035 0.000 1.141 50 N CA 0.954 53.996 53.050 -0.015 0.000 0.851 50 N CB 0.082 38.627 38.487 0.097 0.000 0.976 50 N HN 0.517 nan 8.380 nan 0.000 0.465 51 G N 1.453 110.233 108.800 -0.033 0.000 2.246 51 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.273 51 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.273 51 G C -0.014 174.897 174.900 0.018 0.000 1.055 51 G CA 0.080 45.167 45.100 -0.020 0.000 0.851 51 G HN 0.321 nan 8.290 nan 0.000 0.500 52 R N -0.801 119.730 120.500 0.052 0.000 2.778 52 R HA 0.446 4.777 4.340 -0.015 0.000 0.277 52 R C -0.130 176.215 176.300 0.075 0.000 0.977 52 R CA -0.883 55.272 56.100 0.091 0.000 0.950 52 R CB 1.021 31.425 30.300 0.174 0.000 1.165 52 R HN 0.065 nan 8.270 nan 0.000 0.474 53 D N 1.393 121.836 120.400 0.073 0.000 2.349 53 D HA 0.129 4.760 4.640 -0.015 0.000 0.214 53 D C -0.251 176.052 176.300 0.005 0.000 1.063 53 D CA 0.534 54.555 54.000 0.034 0.000 0.847 53 D CB 0.460 41.276 40.800 0.027 0.000 0.933 53 D HN 0.063 nan 8.370 nan 0.000 0.513 54 L N 0.293 121.523 121.223 0.012 0.000 2.393 54 L HA 0.420 4.751 4.340 -0.015 0.000 0.260 54 L C -0.430 176.312 176.870 -0.214 0.000 1.002 54 L CA -0.663 54.081 54.840 -0.160 0.000 0.818 54 L CB 2.738 44.599 42.059 -0.330 0.000 1.369 54 L HN -0.240 nan 8.230 nan 0.000 0.412 55 I N 1.639 122.018 120.570 -0.319 0.000 2.353 55 I HA 0.393 4.555 4.170 -0.015 0.000 0.293 55 I C -0.805 175.050 176.117 -0.436 0.000 0.992 55 I CA -0.110 61.060 61.300 -0.216 0.000 1.268 55 I CB 0.778 38.694 38.000 -0.139 0.000 1.387 55 I HN 0.315 nan 8.210 nan 0.000 0.478 56 F N 2.832 122.779 119.950 -0.005 0.000 2.594 56 F HA 0.274 4.791 4.527 -0.017 0.000 0.335 56 F C 1.500 177.296 175.800 -0.006 0.000 1.058 56 F CA -0.635 57.363 58.000 -0.004 0.000 0.981 56 F CB 0.983 39.983 39.000 0.000 0.000 1.289 56 F HN 0.478 nan 8.300 nan 0.000 0.490 57 E N 0.978 121.297 120.200 0.197 0.000 2.097 57 E HA -0.184 4.157 4.350 -0.015 0.000 0.196 57 E C -1.004 175.645 176.600 0.081 0.000 1.000 57 E CA 1.780 58.240 56.400 0.100 0.000 0.804 57 E CB -0.818 28.932 29.700 0.083 0.000 0.740 57 E HN 0.360 nan 8.360 nan 0.000 0.454 58 P HA -0.122 nan 4.420 nan 0.000 0.221 58 P C 0.360 177.693 177.300 0.055 0.000 1.145 58 P CA 1.193 64.329 63.100 0.060 0.000 0.795 58 P CB 0.025 31.755 31.700 0.051 0.000 0.775 59 D N -0.814 119.633 120.400 0.078 0.000 2.183 59 D HA -0.031 4.600 4.640 -0.015 0.000 0.203 59 D C 0.860 177.168 176.300 0.013 0.000 0.969 59 D CA 0.584 54.615 54.000 0.052 0.000 0.842 59 D CB -0.293 40.547 40.800 0.068 0.000 0.957 59 D HN 0.222 nan 8.370 nan 0.000 0.484 60 L N 2.984 124.213 121.223 0.009 0.000 2.410 60 L HA 0.112 4.443 4.340 -0.015 0.000 0.273 60 L C -1.822 175.039 176.870 -0.015 0.000 1.152 60 L CA -1.264 53.568 54.840 -0.014 0.000 0.855 60 L CB 0.444 42.495 42.059 -0.012 0.000 1.129 60 L HN -0.159 nan 8.230 nan 0.000 0.463 61 P HA 0.153 nan 4.420 nan 0.000 0.237 61 P C -0.474 176.808 177.300 -0.030 0.000 1.788 61 P CA 0.145 63.227 63.100 -0.030 0.000 1.061 61 P CB -0.239 31.437 31.700 -0.039 0.000 1.967 62 I N 1.824 122.382 120.570 -0.021 0.000 2.306 62 I HA 0.347 4.509 4.170 -0.015 0.000 0.288 62 I C 0.998 177.103 176.117 -0.019 0.000 1.036 62 I CA -0.873 60.415 61.300 -0.021 0.000 1.221 62 I CB 1.425 39.419 38.000 -0.011 0.000 1.385 62 I HN 0.157 nan 8.210 nan 0.000 0.472 63 A N 6.144 128.948 122.820 -0.027 0.000 2.313 63 A HA 0.206 4.517 4.320 -0.015 0.000 0.261 63 A C 1.487 179.060 177.584 -0.017 0.000 1.090 63 A CA -0.320 51.703 52.037 -0.023 0.000 0.807 63 A CB 0.469 19.451 19.000 -0.031 0.000 1.055 63 A HN 0.856 nan 8.150 nan 0.000 0.492 64 K N 0.538 120.930 120.400 -0.013 0.000 2.074 64 K HA -0.192 4.120 4.320 -0.015 0.000 0.209 64 K C 1.835 178.432 176.600 -0.006 0.000 1.048 64 K CA 2.031 58.314 56.287 -0.007 0.000 0.926 64 K CB -0.576 31.921 32.500 -0.005 0.000 0.713 64 K HN 0.828 nan 8.250 nan 0.000 0.444 65 G N 1.408 110.200 108.800 -0.013 0.000 2.446 65 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.217 65 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.217 65 G C 1.364 176.258 174.900 -0.010 0.000 1.168 65 G CA 0.840 45.933 45.100 -0.013 0.000 0.771 65 G HN 0.314 nan 8.290 nan 0.000 0.551 66 L N 0.442 121.652 121.223 -0.021 0.000 2.131 66 L HA 0.000 4.331 4.340 -0.015 0.000 0.210 66 L C 2.736 179.609 176.870 0.004 0.000 1.092 66 L CA 2.250 57.080 54.840 -0.017 0.000 0.759 66 L CB -0.692 41.346 42.059 -0.036 0.000 0.903 66 L HN 0.316 nan 8.230 nan 0.000 0.435 67 Q N 0.145 119.948 119.800 0.004 0.000 2.061 67 Q HA -0.233 4.098 4.340 -0.015 0.000 0.204 67 Q C 2.101 178.117 176.000 0.026 0.000 0.984 67 Q CA 2.216 58.029 55.803 0.016 0.000 0.846 67 Q CB -0.203 28.541 28.738 0.011 0.000 0.902 67 Q HN 0.651 nan 8.270 nan 0.000 0.421 68 E N -1.182 119.031 120.200 0.021 0.000 2.106 68 E HA -0.131 4.210 4.350 -0.015 0.000 0.192 68 E C 1.868 178.493 176.600 0.042 0.000 0.984 68 E CA 1.486 57.902 56.400 0.027 0.000 0.806 68 E CB -0.016 29.695 29.700 0.018 0.000 0.750 68 E HN 0.376 nan 8.360 nan 0.000 0.458 69 T N 1.502 116.082 114.554 0.043 0.000 2.867 69 T HA -0.125 4.216 4.350 -0.015 0.000 0.268 69 T C 1.784 176.545 174.700 0.102 0.000 1.057 69 T CA 0.629 62.768 62.100 0.065 0.000 1.136 69 T CB -0.133 68.768 68.868 0.056 0.000 0.874 69 T HN 0.045 nan 8.240 nan 0.000 0.466 70 L N 1.247 122.523 121.223 0.089 0.000 2.017 70 L HA -0.059 4.272 4.340 -0.015 0.000 0.208 70 L C 2.381 179.349 176.870 0.163 0.000 1.073 70 L CA 1.743 56.660 54.840 0.130 0.000 0.745 70 L CB -0.662 41.445 42.059 0.080 0.000 0.894 70 L HN 0.055 nan 8.230 nan 0.000 0.432 71 Q N -0.150 119.707 119.800 0.095 0.000 2.124 71 Q HA -0.188 4.144 4.340 -0.015 0.000 0.202 71 Q C 2.182 178.216 176.000 0.057 0.000 0.977 71 Q CA 1.379 57.222 55.803 0.065 0.000 0.850 71 Q CB -0.361 28.400 28.738 0.039 0.000 0.901 71 Q HN 0.604 nan 8.270 nan 0.000 0.429 72 E N -0.084 120.161 120.200 0.074 0.000 2.085 72 E HA -0.162 4.180 4.350 -0.015 0.000 0.194 72 E C 1.791 178.434 176.600 0.073 0.000 0.994 72 E CA 0.733 57.171 56.400 0.063 0.000 0.801 72 E CB -0.296 29.449 29.700 0.075 0.000 0.743 72 E HN 0.323 nan 8.360 nan 0.000 0.453 73 F N 1.805 121.757 119.950 0.003 0.000 2.146 73 F HA -0.106 4.413 4.527 -0.014 0.000 0.298 73 F C 2.282 178.079 175.800 -0.004 0.000 1.096 73 F CA 1.330 59.329 58.000 -0.002 0.000 1.275 73 F CB -0.132 38.867 39.000 -0.003 0.000 1.008 73 F HN -0.172 nan 8.300 nan 0.000 0.480 74 R N 0.167 120.555 120.500 -0.188 0.000 2.200 74 R HA -0.064 4.267 4.340 -0.015 0.000 0.234 74 R C 0.967 177.117 176.300 -0.251 0.000 1.127 74 R CA 0.708 56.649 56.100 -0.265 0.000 0.989 74 R CB -0.181 30.099 30.300 -0.034 0.000 0.869 74 R HN 0.285 nan 8.270 nan 0.000 0.459 78 T N 0.584 114.999 114.554 -0.232 0.000 3.077 78 T HA 0.555 4.897 4.350 -0.015 0.000 0.359 78 T C 0.077 174.742 174.700 -0.058 0.000 1.108 78 T CA -0.377 61.654 62.100 -0.116 0.000 1.170 78 T CB 1.349 70.186 68.868 -0.052 0.000 1.045 78 T HN 0.248 nan 8.240 nan 0.000 0.505 79 A N 4.043 126.855 122.820 -0.013 0.000 2.363 79 A HA 0.787 5.098 4.320 -0.015 0.000 0.270 79 A C -0.216 177.412 177.584 0.074 0.000 1.121 79 A CA -0.363 51.698 52.037 0.040 0.000 0.800 79 A CB 0.220 19.227 19.000 0.011 0.000 1.052 79 A HN 0.816 nan 8.150 nan 0.000 0.493 80 L N 1.931 123.217 121.223 0.105 0.000 2.342 80 L HA 0.422 4.754 4.340 -0.015 0.000 0.271 80 L C 0.189 177.071 176.870 0.020 0.000 1.008 80 L CA -0.594 54.275 54.840 0.048 0.000 0.818 80 L CB 1.895 43.972 42.059 0.032 0.000 1.296 80 L HN 0.770 nan 8.230 nan 0.000 0.427 81 E N 0.924 121.122 120.200 -0.003 0.000 2.349 81 E HA 0.060 4.401 4.350 -0.015 0.000 0.265 81 E C 0.363 176.956 176.600 -0.011 0.000 1.064 81 E CA -0.462 55.936 56.400 -0.004 0.000 0.886 81 E CB 1.767 31.464 29.700 -0.006 0.000 1.036 81 E HN 0.386 nan 8.360 nan 0.000 0.413 82 L N 3.724 124.944 121.223 -0.006 0.000 2.068 82 L HA -0.112 4.219 4.340 -0.015 0.000 0.204 82 L C 2.208 179.072 176.870 -0.010 0.000 1.076 82 L CA 1.869 56.703 54.840 -0.009 0.000 0.753 82 L CB -0.426 41.629 42.059 -0.006 0.000 0.910 82 L HN 0.548 nan 8.230 nan 0.000 0.439 83 K N -0.266 120.130 120.400 -0.006 0.000 2.052 83 K HA -0.228 4.083 4.320 -0.015 0.000 0.215 83 K C -0.453 176.145 176.600 -0.003 0.000 1.053 83 K CA 2.528 58.812 56.287 -0.004 0.000 0.934 83 K CB -1.283 31.216 32.500 -0.002 0.000 0.717 83 K HN 0.294 nan 8.250 nan 0.000 0.450 84 P HA -0.150 nan 4.420 nan 0.000 0.216 84 P C 1.354 178.653 177.300 -0.002 0.000 1.150 84 P CA 1.119 64.217 63.100 -0.003 0.000 0.837 84 P CB 0.080 31.773 31.700 -0.012 0.000 0.786 85 V N -0.720 119.187 119.914 -0.012 0.000 2.358 85 V HA -0.197 3.914 4.120 -0.015 0.000 0.246 85 V C 2.413 178.508 176.094 0.002 0.000 1.047 85 V CA 1.572 63.865 62.300 -0.010 0.000 1.035 85 V CB -1.204 30.604 31.823 -0.025 0.000 0.658 85 V HN 0.070 nan 8.190 nan 0.000 0.452 86 L N -0.302 120.921 121.223 0.000 0.000 2.093 86 L HA -0.133 4.198 4.340 -0.015 0.000 0.208 86 L C 2.393 179.270 176.870 0.011 0.000 1.085 86 L CA 1.368 56.211 54.840 0.006 0.000 0.755 86 L CB -0.747 41.312 42.059 0.000 0.000 0.904 86 L HN 0.330 nan 8.230 nan 0.000 0.435 87 D N 0.482 120.886 120.400 0.008 0.000 2.117 87 D HA -0.160 4.471 4.640 -0.015 0.000 0.197 87 D C 2.246 178.552 176.300 0.010 0.000 0.987 87 D CA 1.541 55.546 54.000 0.008 0.000 0.829 87 D CB -0.020 40.785 40.800 0.007 0.000 0.961 87 D HN 0.296 nan 8.370 nan 0.000 0.460 88 A N 0.868 123.696 122.820 0.013 0.000 1.883 88 A HA -0.140 4.172 4.320 -0.015 0.000 0.217 88 A C 2.402 179.993 177.584 0.011 0.000 1.186 88 A CA 1.017 53.062 52.037 0.014 0.000 0.624 88 A CB -0.845 18.170 19.000 0.024 0.000 0.822 88 A HN 0.218 nan 8.150 nan 0.000 0.444 89 L N -0.830 120.409 121.223 0.026 0.000 2.201 89 L HA -0.124 4.208 4.340 -0.015 0.000 0.212 89 L C 2.869 179.767 176.870 0.046 0.000 1.105 89 L CA 0.696 55.570 54.840 0.055 0.000 0.775 89 L CB -0.415 41.695 42.059 0.086 0.000 0.913 89 L HN 0.433 nan 8.230 nan 0.000 0.440 90 A N 0.062 122.897 122.820 0.026 0.000 2.178 90 A HA -0.051 4.261 4.320 -0.015 0.000 0.218 90 A C 2.429 180.013 177.584 0.000 0.000 1.157 90 A CA 1.320 53.369 52.037 0.019 0.000 0.689 90 A CB -0.436 18.572 19.000 0.012 0.000 0.787 90 A HN 0.388 nan 8.150 nan 0.000 0.465 91 A N -0.790 122.020 122.820 -0.018 0.000 2.066 91 A HA 0.354 4.666 4.320 -0.015 0.000 0.218 91 A C 1.001 178.544 177.584 -0.070 0.000 1.157 91 A CA 0.383 52.397 52.037 -0.038 0.000 0.670 91 A CB -0.218 18.756 19.000 -0.044 0.000 0.804 91 A HN 0.451 nan 8.150 nan 0.000 0.453 92 L N -0.747 120.420 121.223 -0.094 0.000 2.365 92 L HA 0.379 4.710 4.340 -0.015 0.000 0.267 92 L C -2.394 174.459 176.870 -0.027 0.000 1.033 92 L CA -2.578 52.153 54.840 -0.181 0.000 0.802 92 L CB 0.669 42.403 42.059 -0.543 0.000 1.267 92 L HN -0.093 nan 8.230 nan 0.000 0.457 93 P HA 0.020 nan 4.420 nan 0.000 0.264 93 P C -2.397 175.010 177.300 0.179 0.000 1.183 93 P CA -0.478 62.683 63.100 0.101 0.000 0.763 93 P CB -0.277 31.497 31.700 0.124 0.000 0.807 94 P HA 0.132 nan 4.420 nan 0.000 0.274 94 P C -0.430 176.902 177.300 0.053 0.000 1.231 94 P CA -0.122 63.025 63.100 0.078 0.000 0.790 94 P CB 0.808 32.533 31.700 0.041 0.000 0.951 95 L N 2.026 123.259 121.223 0.017 0.000 2.452 95 L HA 0.080 4.411 4.340 -0.015 0.000 0.267 95 L C 1.684 178.545 176.870 -0.015 0.000 1.188 95 L CA -0.145 54.681 54.840 -0.024 0.000 0.821 95 L CB 0.049 42.073 42.059 -0.058 0.000 1.102 95 L HN 0.327 nan 8.230 nan 0.000 0.470 96 D N 1.277 121.666 120.400 -0.018 0.000 2.149 96 D HA 0.057 4.688 4.640 -0.015 0.000 0.201 96 D C 0.495 176.783 176.300 -0.020 0.000 0.972 96 D CA 1.128 55.121 54.000 -0.012 0.000 0.835 96 D CB 0.182 40.977 40.800 -0.008 0.000 0.966 96 D HN 0.255 nan 8.370 nan 0.000 0.476 97 L N 1.226 122.430 121.223 -0.032 0.000 2.343 97 L HA 0.303 4.634 4.340 -0.015 0.000 0.275 97 L C 0.601 177.435 176.870 -0.060 0.000 1.056 97 L CA -0.702 54.112 54.840 -0.042 0.000 0.804 97 L CB 1.383 43.415 42.059 -0.045 0.000 1.203 97 L HN -0.234 nan 8.230 nan 0.000 0.440 98 E N 0.949 121.107 120.200 -0.069 0.000 2.366 98 E HA 0.272 4.614 4.350 -0.015 0.000 0.266 98 E C -0.647 175.872 176.600 -0.136 0.000 1.051 98 E CA -0.533 55.816 56.400 -0.084 0.000 0.884 98 E CB 1.781 31.436 29.700 -0.074 0.000 1.006 98 E HN 0.407 nan 8.360 nan 0.000 0.417 99 V N -0.450 119.381 119.914 -0.137 0.000 2.567 99 V HA 0.651 4.762 4.120 -0.015 0.000 0.289 99 V C 0.286 176.240 176.094 -0.234 0.000 1.049 99 V CA -0.893 61.293 62.300 -0.190 0.000 0.969 99 V CB 1.158 32.903 31.823 -0.130 0.000 0.995 99 V HN 0.749 nan 8.190 nan 0.000 0.471 100 A N 2.405 124.990 122.820 -0.391 0.000 2.386 100 A HA 0.342 4.653 4.320 -0.015 0.000 0.246 100 A C 1.223 178.713 177.584 -0.156 0.000 1.089 100 A CA 0.507 52.319 52.037 -0.375 0.000 0.790 100 A CB -0.017 18.544 19.000 -0.731 0.000 1.042 100 A HN 1.136 nan 8.150 nan 0.000 0.497 101 E N 0.373 120.531 120.200 -0.071 0.000 2.118 101 E HA -0.245 4.097 4.350 -0.015 0.000 0.195 101 E C 1.402 178.001 176.600 -0.002 0.000 0.992 101 E CA 2.257 58.644 56.400 -0.021 0.000 0.804 101 E CB -0.171 29.535 29.700 0.010 0.000 0.741 101 E HN 0.783 nan 8.360 nan 0.000 0.458 102 D N -0.352 120.064 120.400 0.026 0.000 2.123 102 D HA -0.162 4.469 4.640 -0.015 0.000 0.196 102 D C 1.970 178.281 176.300 0.019 0.000 0.992 102 D CA 1.472 55.499 54.000 0.046 0.000 0.833 102 D CB -0.741 40.122 40.800 0.104 0.000 0.954 102 D HN 0.252 nan 8.370 nan 0.000 0.455 103 V N 0.503 120.410 119.914 -0.012 0.000 2.453 103 V HA -0.156 3.955 4.120 -0.015 0.000 0.247 103 V C 2.844 178.921 176.094 -0.028 0.000 1.048 103 V CA 1.574 63.859 62.300 -0.026 0.000 1.049 103 V CB -0.715 31.070 31.823 -0.064 0.000 0.672 103 V HN 0.172 nan 8.190 nan 0.000 0.457 104 R N 0.581 121.059 120.500 -0.036 0.000 2.083 104 R HA -0.192 4.140 4.340 -0.015 0.000 0.237 104 R C 2.182 178.475 176.300 -0.012 0.000 1.137 104 R CA 2.046 58.129 56.100 -0.028 0.000 0.951 104 R CB -0.238 30.044 30.300 -0.030 0.000 0.851 104 R HN 0.548 nan 8.270 nan 0.000 0.434 105 N N 0.678 119.378 118.700 -0.001 0.000 2.270 105 N HA -0.158 4.573 4.740 -0.015 0.000 0.181 105 N C 1.685 177.206 175.510 0.018 0.000 1.016 105 N CA 0.745 53.802 53.050 0.011 0.000 0.870 105 N CB -0.233 38.265 38.487 0.019 0.000 0.979 105 N HN 0.199 nan 8.380 nan 0.000 0.431 106 L N 1.426 122.657 121.223 0.013 0.000 2.141 106 L HA 0.021 4.352 4.340 -0.015 0.000 0.209 106 L C 1.993 178.860 176.870 -0.004 0.000 1.094 106 L CA 1.020 55.870 54.840 0.015 0.000 0.763 106 L CB -0.532 41.535 42.059 0.013 0.000 0.908 106 L HN 0.052 nan 8.230 nan 0.000 0.437 107 L N 0.502 121.716 121.223 -0.016 0.000 2.021 107 L HA -0.191 4.140 4.340 -0.015 0.000 0.215 107 L C -0.148 176.692 176.870 -0.049 0.000 1.074 107 L CA 1.950 56.771 54.840 -0.032 0.000 0.760 107 L CB -2.236 39.806 42.059 -0.028 0.000 0.889 107 L HN 0.326 nan 8.230 nan 0.000 0.433 108 P HA -0.145 nan 4.420 nan 0.000 0.221 108 P C 1.114 178.349 177.300 -0.109 0.000 1.150 108 P CA 1.334 64.399 63.100 -0.059 0.000 0.800 108 P CB 0.048 31.739 31.700 -0.014 0.000 0.787 109 E N 0.015 120.191 120.200 -0.041 0.000 2.072 109 E HA -0.073 4.269 4.350 -0.015 0.000 0.191 109 E C 2.295 178.731 176.600 -0.274 0.000 0.985 109 E CA 0.687 57.060 56.400 -0.044 0.000 0.801 109 E CB -0.494 29.292 29.700 0.144 0.000 0.750 109 E HN 0.245 nan 8.360 nan 0.000 0.452 110 L N 0.650 121.784 121.223 -0.149 0.000 2.046 110 L HA -0.189 4.143 4.340 -0.015 0.000 0.208 110 L C 2.582 179.333 176.870 -0.198 0.000 1.077 110 L CA 0.940 55.698 54.840 -0.136 0.000 0.747 110 L CB -0.425 41.592 42.059 -0.069 0.000 0.896 110 L HN 0.155 nan 8.230 nan 0.000 0.432 111 A N 0.108 122.801 122.820 -0.213 0.000 1.908 111 A HA -0.160 4.152 4.320 -0.015 0.000 0.218 111 A C 2.361 179.734 177.584 -0.351 0.000 1.181 111 A CA 1.809 53.721 52.037 -0.208 0.000 0.627 111 A CB -1.234 17.658 19.000 -0.180 0.000 0.818 111 A HN 0.460 nan 8.150 nan 0.000 0.445 112 G N -0.569 107.822 108.800 -0.682 0.000 2.421 112 G HA2 -0.001 3.950 3.960 -0.015 0.000 0.216 112 G HA3 -0.001 3.950 3.960 -0.015 0.000 0.216 112 G C 1.776 176.178 174.900 -0.832 0.000 1.171 112 G CA 1.527 45.924 45.100 -1.172 0.000 0.775 112 G HN 0.822 nan 8.290 nan 0.000 0.543 113 A N 0.617 123.030 122.820 -0.678 0.000 1.908 113 A HA 0.044 4.355 4.320 -0.015 0.000 0.218 113 A C 2.452 180.005 177.584 -0.052 0.000 1.181 113 A CA 1.387 53.302 52.037 -0.204 0.000 0.627 113 A CB -0.458 18.487 19.000 -0.093 0.000 0.818 113 A HN 0.360 nan 8.150 nan 0.000 0.445 114 L N -0.655 120.542 121.223 -0.043 0.000 2.083 114 L HA -0.167 4.164 4.340 -0.015 0.000 0.209 114 L C 2.527 179.488 176.870 0.150 0.000 1.083 114 L CA 1.055 55.976 54.840 0.135 0.000 0.752 114 L CB -0.529 41.595 42.059 0.108 0.000 0.899 114 L HN 0.261 nan 8.230 nan 0.000 0.433 115 V N -0.826 119.082 119.914 -0.010 0.000 2.358 115 V HA -0.230 3.881 4.120 -0.015 0.000 0.246 115 V C 2.421 178.465 176.094 -0.083 0.000 1.047 115 V CA 1.381 63.640 62.300 -0.069 0.000 1.035 115 V CB -0.098 31.654 31.823 -0.118 0.000 0.658 115 V HN 0.177 nan 8.190 nan 0.000 0.452 116 V N 0.386 120.281 119.914 -0.031 0.000 2.287 116 V HA -0.291 3.820 4.120 -0.015 0.000 0.248 116 V C 2.705 178.854 176.094 0.092 0.000 1.053 116 V CA 2.203 64.517 62.300 0.024 0.000 1.027 116 V CB -1.135 30.746 31.823 0.096 0.000 0.646 116 V HN 0.569 nan 8.190 nan 0.000 0.447 117 A N -1.234 121.695 122.820 0.181 0.000 1.902 117 A HA -0.262 4.049 4.320 -0.015 0.000 0.217 117 A C 2.156 179.988 177.584 0.414 0.000 1.181 117 A CA 2.024 54.225 52.037 0.274 0.000 0.623 117 A CB -0.770 18.410 19.000 0.299 0.000 0.818 117 A HN 0.650 nan 8.150 nan 0.000 0.443 118 Y N 0.561 121.027 120.300 0.277 0.000 2.145 118 Y HA -0.106 4.434 4.550 -0.016 0.000 0.286 118 Y C 2.653 178.579 175.900 0.044 0.000 1.145 118 Y CA 1.441 59.558 58.100 0.029 0.000 1.148 118 Y CB -0.396 37.923 38.460 -0.236 0.000 0.981 118 Y HN 0.316 nan 8.280 nan 0.000 0.507 119 A N 0.565 123.429 122.820 0.074 0.000 1.902 119 A HA -0.199 4.113 4.320 -0.015 0.000 0.217 119 A C 2.258 179.864 177.584 0.036 0.000 1.181 119 A CA 1.895 53.953 52.037 0.034 0.000 0.623 119 A CB -0.616 18.301 19.000 -0.139 0.000 0.818 119 A HN 0.541 nan 8.150 nan 0.000 0.443 120 R N -0.839 119.690 120.500 0.048 0.000 2.115 120 R HA -0.027 4.304 4.340 -0.015 0.000 0.230 120 R C 1.959 178.279 176.300 0.035 0.000 1.111 120 R CA 1.167 57.295 56.100 0.047 0.000 0.976 120 R CB -0.421 29.916 30.300 0.061 0.000 0.870 120 R HN 0.387 nan 8.270 nan 0.000 0.445 121 V N 1.069 121.014 119.914 0.051 0.000 2.358 121 V HA -0.219 3.892 4.120 -0.015 0.000 0.246 121 V C 2.111 178.175 176.094 -0.050 0.000 1.047 121 V CA 1.330 63.654 62.300 0.040 0.000 1.035 121 V CB -0.359 31.545 31.823 0.135 0.000 0.658 121 V HN 0.201 nan 8.190 nan 0.000 0.452 122 L N 0.108 121.251 121.223 -0.133 0.000 2.042 122 L HA -0.175 4.156 4.340 -0.015 0.000 0.210 122 L C 2.384 179.198 176.870 -0.093 0.000 1.076 122 L CA 1.984 56.727 54.840 -0.162 0.000 0.749 122 L CB -0.964 40.989 42.059 -0.175 0.000 0.893 122 L HN 0.273 nan 8.230 nan 0.000 0.432 123 K N -0.497 119.875 120.400 -0.048 0.000 2.097 123 K HA -0.120 4.191 4.320 -0.015 0.000 0.205 123 K C 1.929 178.517 176.600 -0.020 0.000 1.050 123 K CA 1.094 57.363 56.287 -0.030 0.000 0.938 123 K CB -0.013 32.486 32.500 -0.001 0.000 0.718 123 K HN 0.233 nan 8.250 nan 0.000 0.442 124 E N 0.124 120.319 120.200 -0.009 0.000 2.208 124 E HA -0.074 4.267 4.350 -0.015 0.000 0.193 124 E C 1.927 178.525 176.600 -0.003 0.000 0.988 124 E CA 0.688 57.087 56.400 -0.000 0.000 0.828 124 E CB -0.030 29.675 29.700 0.010 0.000 0.763 124 E HN 0.332 nan 8.360 nan 0.000 0.478 125 L N 0.614 121.831 121.223 -0.011 0.000 2.217 125 L HA -0.063 4.268 4.340 -0.015 0.000 0.211 125 L C 0.218 177.092 176.870 0.006 0.000 1.107 125 L CA 0.910 55.749 54.840 -0.002 0.000 0.783 125 L CB 0.171 42.225 42.059 -0.008 0.000 0.919 125 L HN -0.128 nan 8.230 nan 0.000 0.442 126 D N -1.854 118.538 120.400 -0.013 0.000 2.381 126 D HA 0.164 4.796 4.640 -0.015 0.000 0.245 126 D C -1.990 174.292 176.300 -0.030 0.000 1.297 126 D CA -1.049 52.943 54.000 -0.012 0.000 0.931 126 D CB 1.536 42.328 40.800 -0.013 0.000 1.334 126 D HN -0.204 nan 8.370 nan 0.000 0.535 127 P HA -0.164 nan 4.420 nan 0.000 0.217 127 P C 1.046 178.336 177.300 -0.015 0.000 1.148 127 P CA 1.114 64.207 63.100 -0.012 0.000 0.834 127 P CB 0.449 32.147 31.700 -0.004 0.000 0.783 128 A N -1.778 121.032 122.820 -0.018 0.000 2.308 128 A HA 0.131 4.442 4.320 -0.015 0.000 0.217 128 A C 0.778 178.340 177.584 -0.036 0.000 1.216 128 A CA -0.305 51.721 52.037 -0.018 0.000 0.864 128 A CB -0.827 18.168 19.000 -0.009 0.000 0.902 128 A HN 0.131 nan 8.150 nan 0.000 0.499 129 L N 0.357 121.540 121.223 -0.065 0.000 2.525 129 L HA 0.041 4.373 4.340 -0.015 0.000 0.278 129 L C 0.814 177.628 176.870 -0.094 0.000 1.218 129 L CA 0.487 55.251 54.840 -0.126 0.000 0.878 129 L CB 0.750 42.671 42.059 -0.230 0.000 1.127 129 L HN 0.377 nan 8.230 nan 0.000 0.492 130 K N 2.522 122.866 120.400 -0.093 0.000 2.493 130 K HA 0.225 4.537 4.320 -0.015 0.000 0.201 130 K C -0.263 176.298 176.600 -0.066 0.000 1.355 130 K CA -0.078 56.177 56.287 -0.054 0.000 0.953 130 K CB 0.665 33.147 32.500 -0.029 0.000 1.316 130 K HN 0.539 nan 8.250 nan 0.000 0.522 131 N N 2.998 121.642 118.700 -0.093 0.000 2.682 131 N HA 0.218 4.949 4.740 -0.015 0.000 0.252 131 N C -2.853 172.574 175.510 -0.138 0.000 1.081 131 N CA -1.063 51.935 53.050 -0.086 0.000 0.844 131 N CB 1.626 40.089 38.487 -0.040 0.000 1.167 131 N HN 0.054 nan 8.380 nan 0.000 0.523 132 P HA 0.049 nan 4.420 nan 0.000 0.268 132 P C -0.483 176.813 177.300 -0.007 0.000 1.205 132 P CA 0.174 63.088 63.100 -0.310 0.000 0.771 132 P CB 1.411 32.846 31.700 -0.441 0.000 0.858 133 Q N 0.531 120.514 119.800 0.306 0.000 2.333 133 Q HA 0.257 4.588 4.340 -0.015 0.000 0.266 133 Q C 1.514 177.613 176.000 0.164 0.000 1.053 133 Q CA -0.772 55.140 55.803 0.183 0.000 0.890 133 Q CB 0.757 29.566 28.738 0.117 0.000 1.337 133 Q HN 0.334 nan 8.270 nan 0.000 0.474 134 T N 0.609 115.243 114.554 0.133 0.000 2.649 134 T HA -0.278 4.064 4.350 -0.015 0.000 0.268 134 T C 1.517 176.253 174.700 0.059 0.000 1.036 134 T CA 2.194 64.369 62.100 0.125 0.000 1.157 134 T CB -0.124 68.765 68.868 0.035 0.000 0.861 134 T HN 0.587 nan 8.240 nan 0.000 0.445 135 E N 0.217 120.384 120.200 -0.055 0.000 2.110 135 E HA -0.136 4.205 4.350 -0.015 0.000 0.193 135 E C 1.861 178.370 176.600 -0.152 0.000 0.988 135 E CA 1.428 57.749 56.400 -0.131 0.000 0.804 135 E CB -0.257 29.313 29.700 -0.217 0.000 0.745 135 E HN 0.740 nan 8.360 nan 0.000 0.458 136 H N -1.346 117.656 119.070 -0.113 0.000 2.353 136 H HA -0.072 4.474 4.556 -0.015 0.000 0.300 136 H C 1.971 177.168 175.328 -0.218 0.000 1.090 136 H CA 1.661 57.594 56.048 -0.192 0.000 1.327 136 H CB -0.056 29.534 29.762 -0.286 0.000 1.383 136 H HN 0.279 nan 8.280 nan 0.000 0.508 137 H N 0.842 119.943 119.070 0.052 0.000 2.387 137 H HA -0.089 4.458 4.556 -0.015 0.000 0.299 137 H C 1.890 177.170 175.328 -0.079 0.000 1.090 137 H CA 1.395 57.449 56.048 0.011 0.000 1.332 137 H CB 0.046 29.829 29.762 0.036 0.000 1.386 137 H HN 0.606 nan 8.280 nan 0.000 0.516 138 E N 0.532 120.753 120.200 0.036 0.000 2.110 138 E HA -0.160 4.182 4.350 -0.015 0.000 0.193 138 E C 2.371 178.938 176.600 -0.056 0.000 0.988 138 E CA 0.461 56.838 56.400 -0.037 0.000 0.804 138 E CB -0.007 29.675 29.700 -0.030 0.000 0.745 138 E HN 0.308 nan 8.360 nan 0.000 0.458 139 R N 0.784 121.255 120.500 -0.049 0.000 2.090 139 R HA -0.054 4.277 4.340 -0.015 0.000 0.228 139 R C 2.305 178.576 176.300 -0.048 0.000 1.110 139 R CA 1.096 57.172 56.100 -0.041 0.000 0.973 139 R CB -0.136 30.142 30.300 -0.037 0.000 0.869 139 R HN 0.126 nan 8.270 nan 0.000 0.440 140 A N 1.013 123.769 122.820 -0.108 0.000 1.902 140 A HA -0.197 4.115 4.320 -0.015 0.000 0.217 140 A C 1.890 179.414 177.584 -0.100 0.000 1.181 140 A CA 1.645 53.570 52.037 -0.187 0.000 0.623 140 A CB -0.457 18.227 19.000 -0.528 0.000 0.818 140 A HN 0.488 nan 8.150 nan 0.000 0.443 141 E N -0.611 119.470 120.200 -0.199 0.000 2.077 141 E HA -0.191 4.151 4.350 -0.015 0.000 0.193 141 E C 2.349 178.988 176.600 0.066 0.000 0.989 141 E CA 1.037 57.219 56.400 -0.364 0.000 0.800 141 E CB -0.166 29.112 29.700 -0.703 0.000 0.746 141 E HN 0.516 nan 8.360 nan 0.000 0.452 142 R N 0.299 120.825 120.500 0.043 0.000 2.096 142 R HA -0.118 4.213 4.340 -0.015 0.000 0.235 142 R C 2.420 178.809 176.300 0.148 0.000 1.127 142 R CA 1.058 57.216 56.100 0.097 0.000 0.968 142 R CB -0.333 29.996 30.300 0.048 0.000 0.861 142 R HN 0.087 nan 8.270 nan 0.000 0.440 143 V N 0.470 120.476 119.914 0.153 0.000 2.307 143 V HA -0.234 3.877 4.120 -0.015 0.000 0.245 143 V C 1.986 178.242 176.094 0.271 0.000 1.045 143 V CA 1.729 64.133 62.300 0.173 0.000 1.024 143 V CB -0.543 31.371 31.823 0.151 0.000 0.651 143 V HN 0.199 nan 8.190 nan 0.000 0.449 144 F N 0.940 120.996 119.950 0.177 0.000 2.126 144 F HA -0.231 4.292 4.527 -0.006 0.000 0.299 144 F C 2.312 178.247 175.800 0.226 0.000 1.096 144 F CA 2.087 60.245 58.000 0.263 0.000 1.255 144 F CB -0.383 38.940 39.000 0.538 0.000 0.997 144 F HN 0.251 nan 8.300 nan 0.000 0.479 145 N N 0.226 119.189 118.700 0.439 0.000 2.348 145 N HA -0.175 4.556 4.740 -0.015 0.000 0.185 145 N C 1.651 177.250 175.510 0.148 0.000 1.019 145 N CA 0.616 53.834 53.050 0.279 0.000 0.880 145 N CB -0.141 38.504 38.487 0.264 0.000 0.965 145 N HN 0.312 nan 8.380 nan 0.000 0.437 146 L N 0.009 121.304 121.223 0.120 0.000 2.156 146 L HA -0.042 4.289 4.340 -0.015 0.000 0.208 146 L C 1.601 178.486 176.870 0.025 0.000 1.095 146 L CA 0.874 55.751 54.840 0.063 0.000 0.770 146 L CB 0.016 42.106 42.059 0.053 0.000 0.914 146 L HN 0.215 nan 8.230 nan 0.000 0.439 147 L N -2.002 119.220 121.223 -0.001 0.000 2.803 147 L HA 0.277 4.608 4.340 -0.015 0.000 0.246 147 L C 0.492 177.318 176.870 -0.072 0.000 1.100 147 L CA -0.070 54.741 54.840 -0.049 0.000 0.919 147 L CB 0.735 42.740 42.059 -0.089 0.000 1.285 147 L HN 0.064 nan 8.230 nan 0.000 0.522 148 L N 0.000 121.183 121.223 -0.067 0.000 2.949 148 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 148 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 148 L CB 0.000 41.967 42.059 -0.153 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502