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 3o0g_1_D DATA FIRST_RESID 145 DATA SEQUENCE QASTSELLRC LGEFLCRRCY RLKHLSPTDP VLWLRSVDRS LLLQGWQDQG DATA SEQUENCE FITPANVVFL YMLCRDVISS EVGSDHELQA VLLTCLYLSY SYMGNEISYP DATA SEQUENCE LKPFLVESCK EAFWDRCLSV INLMSSKMLQ INADPHYFTQ VFSDLKNES 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 145 Q HA 0.000 nan 4.340 nan 0.000 0.214 145 Q C 0.000 176.046 176.000 0.077 0.000 1.003 145 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 145 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 146 A N -0.056 122.832 122.820 0.113 0.000 2.226 146 A HA 0.558 4.877 4.320 -0.000 0.000 0.207 146 A C 1.503 179.148 177.584 0.101 0.000 1.293 146 A CA 1.072 53.225 52.037 0.193 0.000 0.968 146 A CB 0.094 19.189 19.000 0.158 0.000 1.044 146 A HN 1.351 nan 8.150 nan 0.000 0.493 147 S N -0.067 115.668 115.700 0.059 0.000 2.579 147 S HA 0.195 4.665 4.470 -0.000 0.000 0.275 147 S C 1.081 175.697 174.600 0.027 0.000 1.345 147 S CA 0.711 58.929 58.200 0.031 0.000 1.031 147 S CB 0.700 63.912 63.200 0.020 0.000 0.892 147 S HN 0.262 nan 8.310 nan 0.000 0.529 148 T N 3.373 117.933 114.554 0.011 0.000 2.684 148 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 148 T C 2.083 176.791 174.700 0.013 0.000 1.036 148 T CA 1.983 64.087 62.100 0.006 0.000 1.148 148 T CB -0.722 68.143 68.868 -0.005 0.000 0.863 148 T HN 0.705 nan 8.240 nan 0.000 0.436 149 S N 0.932 116.639 115.700 0.011 0.000 2.383 149 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 149 S C 2.126 176.729 174.600 0.005 0.000 1.030 149 S CA 1.508 59.714 58.200 0.009 0.000 1.002 149 S CB -0.278 62.927 63.200 0.007 0.000 0.829 149 S HN 0.624 nan 8.310 nan 0.000 0.467 150 E N 1.546 121.750 120.200 0.006 0.000 2.072 150 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 150 E C 1.866 178.461 176.600 -0.008 0.000 0.982 150 E CA 0.943 57.342 56.400 -0.002 0.000 0.803 150 E CB -0.416 29.285 29.700 0.001 0.000 0.755 150 E HN 0.451 nan 8.360 nan 0.000 0.453 151 L N 0.189 121.416 121.223 0.007 0.000 2.093 151 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 151 L C 2.532 179.394 176.870 -0.013 0.000 1.085 151 L CA 0.787 55.624 54.840 -0.004 0.000 0.755 151 L CB -0.390 41.691 42.059 0.037 0.000 0.904 151 L HN 0.241 nan 8.230 nan 0.000 0.435 152 L N -0.485 120.743 121.223 0.008 0.000 2.056 152 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 152 L C 2.863 179.740 176.870 0.011 0.000 1.078 152 L CA 1.150 56.003 54.840 0.022 0.000 0.749 152 L CB -0.460 41.615 42.059 0.027 0.000 0.901 152 L HN 0.261 nan 8.230 nan 0.000 0.433 153 R N -0.426 120.072 120.500 -0.003 0.000 2.081 153 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 153 R C 2.427 178.723 176.300 -0.006 0.000 1.131 153 R CA 1.926 58.020 56.100 -0.009 0.000 0.960 153 R CB -0.443 29.849 30.300 -0.014 0.000 0.856 153 R HN 0.392 nan 8.270 nan 0.000 0.436 154 C N 0.691 119.976 119.300 -0.025 0.000 2.413 154 C HA -0.126 4.333 4.460 -0.000 0.000 0.276 154 C C 2.573 177.561 174.990 -0.002 0.000 1.248 154 C CA 0.511 59.501 59.018 -0.047 0.000 1.742 154 C CB -1.033 26.631 27.740 -0.126 0.000 2.017 154 C HN 0.578 nan 8.230 nan 0.000 0.481 155 L N 1.878 123.106 121.223 0.009 0.000 2.046 155 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 155 L C 2.403 179.396 176.870 0.205 0.000 1.077 155 L CA 2.431 57.349 54.840 0.131 0.000 0.747 155 L CB -1.323 40.815 42.059 0.132 0.000 0.896 155 L HN 0.313 nan 8.230 nan 0.000 0.432 156 G N -1.240 107.617 108.800 0.096 0.000 2.418 156 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 156 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 156 G C 1.480 176.408 174.900 0.047 0.000 1.158 156 G CA 0.750 45.877 45.100 0.045 0.000 0.771 156 G HN 0.521 nan 8.290 nan 0.000 0.545 157 E N -0.544 119.691 120.200 0.059 0.000 2.106 157 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 157 E C 2.020 178.676 176.600 0.093 0.000 0.984 157 E CA 0.561 56.992 56.400 0.051 0.000 0.806 157 E CB -0.194 29.529 29.700 0.039 0.000 0.750 157 E HN 0.468 nan 8.360 nan 0.000 0.458 158 F N 1.507 121.472 119.950 0.026 0.000 2.102 158 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 158 F C 1.816 177.666 175.800 0.083 0.000 1.105 158 F CA 1.366 59.410 58.000 0.073 0.000 1.239 158 F CB -0.257 38.828 39.000 0.141 0.000 0.991 158 F HN -0.092 nan 8.300 nan 0.000 0.474 159 L N -0.659 120.485 121.223 -0.132 0.000 2.083 159 L HA -0.274 4.066 4.340 -0.000 0.000 0.209 159 L C 2.669 179.430 176.870 -0.181 0.000 1.083 159 L CA 1.262 55.967 54.840 -0.224 0.000 0.752 159 L CB -1.148 40.929 42.059 0.029 0.000 0.899 159 L HN 0.293 nan 8.230 nan 0.000 0.433 160 C N -0.589 118.653 119.300 -0.097 0.000 2.429 160 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 160 C C 3.034 177.979 174.990 -0.074 0.000 1.262 160 C CA 0.843 59.820 59.018 -0.067 0.000 1.733 160 C CB -0.909 26.809 27.740 -0.037 0.000 2.010 160 C HN 0.458 nan 8.230 nan 0.000 0.483 161 R N 0.606 121.046 120.500 -0.101 0.000 2.073 161 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 161 R C 2.433 178.668 176.300 -0.108 0.000 1.120 161 R CA 1.276 57.332 56.100 -0.074 0.000 0.967 161 R CB -0.242 30.032 30.300 -0.043 0.000 0.862 161 R HN 0.349 nan 8.270 nan 0.000 0.436 162 R N 0.550 120.874 120.500 -0.294 0.000 2.070 162 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 162 R C 0.355 176.612 176.300 -0.071 0.000 1.137 162 R CA 1.786 57.719 56.100 -0.278 0.000 0.945 162 R CB -0.776 29.142 30.300 -0.636 0.000 0.845 162 R HN 0.246 nan 8.270 nan 0.000 0.430 163 C N 2.195 121.433 119.300 -0.104 0.000 2.615 163 C HA 0.198 4.657 4.460 -0.000 0.000 0.503 163 C C 1.065 175.990 174.990 -0.108 0.000 1.039 163 C CA -0.936 58.030 59.018 -0.086 0.000 1.226 163 C CB -2.294 25.395 27.740 -0.086 0.000 1.447 163 C HN 0.630 nan 8.230 nan 0.000 0.572 164 Y N 0.529 120.790 120.300 -0.065 0.000 2.483 164 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 164 Y C 2.131 178.002 175.900 -0.048 0.000 1.143 164 Y CA 0.970 59.036 58.100 -0.055 0.000 1.289 164 Y CB -0.586 37.846 38.460 -0.048 0.000 0.983 164 Y HN 0.353 nan 8.280 nan 0.000 0.556 165 R N 0.922 120.882 120.500 -0.899 0.000 2.236 165 R HA 0.167 4.507 4.340 -0.000 0.000 0.208 165 R C 0.082 176.217 176.300 -0.276 0.000 1.036 165 R CA 0.353 56.087 56.100 -0.610 0.000 1.001 165 R CB -0.108 29.827 30.300 -0.609 0.000 0.896 165 R HN 0.336 nan 8.270 nan 0.000 0.464 166 L N 2.268 123.366 121.223 -0.208 0.000 2.358 166 L HA 0.186 4.526 4.340 -0.000 0.000 0.274 166 L C 0.776 177.574 176.870 -0.120 0.000 1.136 166 L CA -0.424 54.348 54.840 -0.114 0.000 0.970 166 L CB 0.667 42.697 42.059 -0.049 0.000 1.314 166 L HN -0.132 nan 8.230 nan 0.000 0.427 167 K N 0.436 120.711 120.400 -0.208 0.000 2.211 167 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 167 K C 1.151 177.541 176.600 -0.349 0.000 1.050 167 K CA 1.159 57.250 56.287 -0.326 0.000 0.945 167 K CB 0.072 32.267 32.500 -0.509 0.000 0.732 167 K HN 0.565 nan 8.250 nan 0.000 0.451 168 H N -0.395 118.678 119.070 0.005 0.000 2.592 168 H HA 0.133 4.689 4.556 -0.000 0.000 0.279 168 H C -0.034 175.302 175.328 0.013 0.000 1.089 168 H CA -0.800 55.255 56.048 0.010 0.000 1.150 168 H CB -0.025 29.747 29.762 0.017 0.000 1.575 168 H HN -0.027 nan 8.280 nan 0.000 0.547 169 L N 1.957 123.227 121.223 0.078 0.000 2.455 169 L HA 0.128 4.467 4.340 -0.000 0.000 0.272 169 L C 0.601 177.472 176.870 0.002 0.000 1.174 169 L CA 0.189 55.056 54.840 0.045 0.000 0.869 169 L CB 0.937 43.012 42.059 0.027 0.000 1.130 169 L HN -0.020 nan 8.230 nan 0.000 0.474 170 S N 6.116 121.793 115.700 -0.039 0.000 2.541 170 S HA 0.535 5.004 4.470 -0.000 0.000 0.283 170 S C -1.543 172.990 174.600 -0.112 0.000 1.196 170 S CA -1.381 56.780 58.200 -0.064 0.000 1.062 170 S CB 1.114 64.272 63.200 -0.069 0.000 1.009 170 S HN 0.662 nan 8.310 nan 0.000 0.502 171 P HA -0.102 nan 4.420 nan 0.000 0.219 171 P C 1.315 178.543 177.300 -0.120 0.000 1.146 171 P CA 1.374 64.425 63.100 -0.082 0.000 0.808 171 P CB -0.542 31.132 31.700 -0.042 0.000 0.779 172 T N -4.545 109.931 114.554 -0.130 0.000 3.085 172 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 172 T C 1.435 175.963 174.700 -0.286 0.000 1.127 172 T CA 0.610 62.617 62.100 -0.154 0.000 1.103 172 T CB -0.689 68.115 68.868 -0.106 0.000 0.921 172 T HN -0.051 nan 8.240 nan 0.000 0.510 173 D N 2.754 122.905 120.400 -0.414 0.000 2.084 173 D HA -0.016 4.624 4.640 -0.000 0.000 0.194 173 D C -0.538 174.950 176.300 -1.354 0.000 0.990 173 D CA 1.043 54.534 54.000 -0.848 0.000 0.826 173 D CB -1.381 38.913 40.800 -0.844 0.000 0.971 173 D HN 0.358 nan 8.370 nan 0.000 0.453 174 P HA -0.084 nan 4.420 nan 0.000 0.217 174 P C 1.796 178.991 177.300 -0.175 0.000 1.150 174 P CA 0.674 63.513 63.100 -0.435 0.000 0.832 174 P CB 0.109 31.742 31.700 -0.111 0.000 0.787 175 V N -0.257 119.551 119.914 -0.177 0.000 2.295 175 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 175 V C 2.404 178.466 176.094 -0.053 0.000 1.049 175 V CA 1.682 63.942 62.300 -0.067 0.000 1.024 175 V CB -1.390 30.396 31.823 -0.062 0.000 0.648 175 V HN 0.056 nan 8.190 nan 0.000 0.447 176 L N -0.292 120.842 121.223 -0.149 0.000 2.013 176 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 176 L C 2.273 179.194 176.870 0.085 0.000 1.073 176 L CA 2.191 56.990 54.840 -0.070 0.000 0.753 176 L CB -0.805 41.174 42.059 -0.133 0.000 0.890 176 L HN 0.395 nan 8.230 nan 0.000 0.432 177 W N -0.243 121.077 121.300 0.033 0.000 2.338 177 W HA -0.148 4.512 4.660 -0.000 0.000 0.304 177 W C 2.514 179.054 176.519 0.036 0.000 1.212 177 W CA 1.050 58.410 57.345 0.024 0.000 1.264 177 W CB -1.288 28.190 29.460 0.029 0.000 1.142 177 W HN 0.218 nan 8.180 nan 0.000 0.512 178 L N -0.150 121.240 121.223 0.279 0.000 2.044 178 L HA -0.134 4.205 4.340 -0.000 0.000 0.205 178 L C 2.783 179.765 176.870 0.186 0.000 1.075 178 L CA 1.086 56.068 54.840 0.237 0.000 0.747 178 L CB -0.906 41.288 42.059 0.226 0.000 0.903 178 L HN -0.179 nan 8.230 nan 0.000 0.435 179 R N -0.211 120.372 120.500 0.140 0.000 2.105 179 R HA -0.140 4.199 4.340 -0.000 0.000 0.239 179 R C 2.525 178.886 176.300 0.102 0.000 1.135 179 R CA 1.514 57.682 56.100 0.113 0.000 0.967 179 R CB -0.956 29.390 30.300 0.077 0.000 0.861 179 R HN 0.283 nan 8.270 nan 0.000 0.442 180 S N 0.322 116.081 115.700 0.097 0.000 2.356 180 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 180 S C 2.095 176.705 174.600 0.016 0.000 1.032 180 S CA 1.412 59.652 58.200 0.066 0.000 1.005 180 S CB -0.132 63.121 63.200 0.088 0.000 0.867 180 S HN 0.085 nan 8.310 nan 0.000 0.449 181 V N 1.699 121.603 119.914 -0.016 0.000 2.287 181 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 181 V C 2.379 178.434 176.094 -0.065 0.000 1.053 181 V CA 2.342 64.541 62.300 -0.169 0.000 1.027 181 V CB -0.853 30.785 31.823 -0.309 0.000 0.646 181 V HN 0.510 nan 8.190 nan 0.000 0.447 182 D N -0.365 120.101 120.400 0.110 0.000 2.117 182 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 182 D C 2.364 178.760 176.300 0.159 0.000 0.982 182 D CA 1.304 55.441 54.000 0.228 0.000 0.828 182 D CB -0.147 40.824 40.800 0.284 0.000 0.967 182 D HN 0.263 nan 8.370 nan 0.000 0.464 183 R N -0.113 120.453 120.500 0.110 0.000 2.073 183 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 183 R C 2.319 178.669 176.300 0.084 0.000 1.134 183 R CA 1.589 57.745 56.100 0.092 0.000 0.952 183 R CB -0.470 29.872 30.300 0.070 0.000 0.850 183 R HN 0.079 nan 8.270 nan 0.000 0.433 184 S N 0.293 116.024 115.700 0.052 0.000 2.356 184 S HA -0.110 4.359 4.470 -0.000 0.000 0.223 184 S C 1.969 176.635 174.600 0.109 0.000 1.032 184 S CA 1.250 59.478 58.200 0.047 0.000 1.005 184 S CB -0.223 62.963 63.200 -0.023 0.000 0.867 184 S HN 0.380 nan 8.310 nan 0.000 0.449 185 L N 1.135 122.420 121.223 0.104 0.000 2.083 185 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 185 L C 2.624 179.671 176.870 0.295 0.000 1.083 185 L CA 0.819 55.798 54.840 0.232 0.000 0.752 185 L CB -0.504 41.664 42.059 0.182 0.000 0.899 185 L HN 0.379 nan 8.230 nan 0.000 0.433 186 L N 0.073 121.425 121.223 0.215 0.000 1.988 186 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 186 L C 2.439 179.391 176.870 0.136 0.000 1.071 186 L CA 1.943 56.891 54.840 0.179 0.000 0.744 186 L CB -0.622 41.527 42.059 0.150 0.000 0.893 186 L HN 0.243 nan 8.230 nan 0.000 0.433 187 L N -0.458 120.835 121.223 0.116 0.000 2.131 187 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 187 L C 2.522 179.441 176.870 0.082 0.000 1.092 187 L CA 1.186 56.076 54.840 0.084 0.000 0.759 187 L CB -0.244 41.857 42.059 0.070 0.000 0.903 187 L HN 0.430 nan 8.230 nan 0.000 0.435 188 Q N -0.753 119.128 119.800 0.135 0.000 2.451 188 Q HA 0.064 4.404 4.340 -0.000 0.000 0.206 188 Q C 1.252 177.244 176.000 -0.014 0.000 0.947 188 Q CA 0.570 56.449 55.803 0.126 0.000 0.937 188 Q CB 0.487 29.396 28.738 0.286 0.000 1.025 188 Q HN 0.593 nan 8.270 nan 0.000 0.511 189 G N -0.443 108.366 108.800 0.014 0.000 2.131 189 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 189 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 189 G C 0.069 174.881 174.900 -0.147 0.000 0.990 189 G CA -0.040 45.005 45.100 -0.091 0.000 0.671 189 G HN 0.453 nan 8.290 nan 0.000 0.521 190 W N 0.937 122.275 121.300 0.064 0.000 2.770 190 W HA 0.349 5.009 4.660 -0.000 0.000 0.256 190 W C 1.566 178.140 176.519 0.092 0.000 1.291 190 W CA 1.032 58.418 57.345 0.067 0.000 1.396 190 W CB 0.439 29.966 29.460 0.111 0.000 1.114 190 W HN 0.664 nan 8.180 nan 0.000 0.637 191 Q N -1.252 118.733 119.800 0.308 0.000 2.435 191 Q HA 0.203 4.543 4.340 -0.000 0.000 0.282 191 Q C -0.609 175.501 176.000 0.184 0.000 1.020 191 Q CA -0.698 55.268 55.803 0.272 0.000 0.820 191 Q CB 1.660 30.646 28.738 0.414 0.000 1.436 191 Q HN -0.171 nan 8.270 nan 0.000 0.395 192 D N 0.386 120.873 120.400 0.145 0.000 2.327 192 D HA 0.067 4.707 4.640 -0.000 0.000 0.205 192 D C -0.279 176.085 176.300 0.106 0.000 0.989 192 D CA 0.931 54.991 54.000 0.101 0.000 0.873 192 D CB 0.713 41.555 40.800 0.070 0.000 0.955 192 D HN 0.468 nan 8.370 nan 0.000 0.515 193 Q N -0.641 119.241 119.800 0.136 0.000 2.484 193 Q HA 0.586 4.926 4.340 -0.000 0.000 0.285 193 Q C 0.013 176.117 176.000 0.173 0.000 1.097 193 Q CA -0.924 54.953 55.803 0.123 0.000 0.802 193 Q CB 2.193 30.986 28.738 0.092 0.000 1.444 193 Q HN -0.038 nan 8.270 nan 0.000 0.429 194 G N -0.036 108.852 108.800 0.146 0.000 2.491 194 G HA2 0.129 4.089 3.960 -0.000 0.000 0.242 194 G HA3 0.129 4.089 3.960 -0.000 0.000 0.242 194 G C -0.419 174.589 174.900 0.179 0.000 1.266 194 G CA -0.073 45.136 45.100 0.181 0.000 0.844 194 G HN 0.650 nan 8.290 nan 0.000 0.571 195 F N 1.972 121.953 119.950 0.052 0.000 2.416 195 F HA 0.286 4.813 4.527 -0.000 0.000 0.296 195 F C 1.444 177.165 175.800 -0.133 0.000 1.099 195 F CA -0.209 57.720 58.000 -0.120 0.000 1.427 195 F CB 0.188 38.895 39.000 -0.488 0.000 1.079 195 F HN 0.226 nan 8.300 nan 0.000 0.536 196 I N 3.025 123.567 120.570 -0.045 0.000 2.389 196 I HA 0.113 4.283 4.170 -0.000 0.000 0.295 196 I C 0.122 176.154 176.117 -0.143 0.000 1.117 196 I CA 0.057 61.292 61.300 -0.108 0.000 1.317 196 I CB -0.437 37.600 38.000 0.061 0.000 1.431 196 I HN 0.152 nan 8.210 nan 0.000 0.521 197 T N 2.739 117.148 114.554 -0.243 0.000 2.887 197 T HA 0.437 4.786 4.350 -0.000 0.000 0.292 197 T C -2.234 172.381 174.700 -0.142 0.000 1.087 197 T CA -1.914 60.081 62.100 -0.174 0.000 1.009 197 T CB 2.054 70.794 68.868 -0.214 0.000 1.203 197 T HN 0.054 nan 8.240 nan 0.000 0.518 198 P HA -0.064 nan 4.420 nan 0.000 0.215 198 P C 1.696 178.942 177.300 -0.091 0.000 1.157 198 P CA 1.899 64.944 63.100 -0.091 0.000 0.874 198 P CB -0.318 31.314 31.700 -0.113 0.000 0.790 199 A N -0.506 122.266 122.820 -0.080 0.000 1.902 199 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 199 A C 2.116 179.734 177.584 0.056 0.000 1.181 199 A CA 1.861 53.932 52.037 0.058 0.000 0.623 199 A CB -1.401 17.553 19.000 -0.077 0.000 0.818 199 A HN 0.132 nan 8.150 nan 0.000 0.443 200 N N 0.033 118.643 118.700 -0.149 0.000 2.270 200 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 200 N C 1.640 177.152 175.510 0.004 0.000 1.016 200 N CA 1.384 54.297 53.050 -0.227 0.000 0.870 200 N CB -0.390 37.557 38.487 -0.901 0.000 0.979 200 N HN 0.278 nan 8.380 nan 0.000 0.431 201 V N 0.676 120.586 119.914 -0.006 0.000 2.358 201 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 201 V C 2.415 178.585 176.094 0.127 0.000 1.047 201 V CA 0.995 63.339 62.300 0.074 0.000 1.035 201 V CB -0.457 31.386 31.823 0.033 0.000 0.658 201 V HN 0.034 nan 8.190 nan 0.000 0.452 202 V N -0.390 119.582 119.914 0.096 0.000 2.287 202 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 202 V C 2.173 178.366 176.094 0.165 0.000 1.053 202 V CA 2.601 64.954 62.300 0.088 0.000 1.027 202 V CB -0.792 30.969 31.823 -0.103 0.000 0.646 202 V HN 0.569 nan 8.190 nan 0.000 0.447 203 F N 0.248 120.249 119.950 0.084 0.000 2.095 203 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 203 F C 2.123 177.967 175.800 0.074 0.000 1.104 203 F CA 2.010 60.060 58.000 0.084 0.000 1.232 203 F CB -0.222 38.844 39.000 0.110 0.000 0.987 203 F HN 0.137 nan 8.300 nan 0.000 0.475 204 L N -0.211 121.217 121.223 0.342 0.000 2.046 204 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 204 L C 2.204 179.150 176.870 0.126 0.000 1.077 204 L CA 1.990 56.984 54.840 0.258 0.000 0.747 204 L CB -1.506 40.733 42.059 0.300 0.000 0.896 204 L HN 0.400 nan 8.230 nan 0.000 0.432 205 Y N -0.634 119.658 120.300 -0.013 0.000 2.181 205 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 205 Y C 2.563 178.355 175.900 -0.180 0.000 1.146 205 Y CA 2.260 60.296 58.100 -0.107 0.000 1.164 205 Y CB -0.379 37.986 38.460 -0.158 0.000 0.982 205 Y HN 0.296 nan 8.280 nan 0.000 0.515 206 M N 0.080 119.475 119.600 -0.342 0.000 2.108 206 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 206 M C 1.900 177.974 176.300 -0.377 0.000 1.066 206 M CA 1.885 56.914 55.300 -0.452 0.000 1.107 206 M CB -0.843 31.520 32.600 -0.395 0.000 1.356 206 M HN 0.526 nan 8.290 nan 0.000 0.406 207 L N -0.408 120.625 121.223 -0.316 0.000 1.994 207 L HA -0.292 4.048 4.340 -0.000 0.000 0.208 207 L C 2.691 179.488 176.870 -0.121 0.000 1.071 207 L CA 1.531 56.246 54.840 -0.209 0.000 0.745 207 L CB -1.109 40.865 42.059 -0.142 0.000 0.892 207 L HN 0.401 nan 8.230 nan 0.000 0.431 208 C N 0.310 119.569 119.300 -0.068 0.000 2.413 208 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 208 C C 2.910 177.944 174.990 0.072 0.000 1.248 208 C CA 1.305 60.361 59.018 0.063 0.000 1.742 208 C CB -1.157 26.711 27.740 0.213 0.000 2.017 208 C HN 0.567 nan 8.230 nan 0.000 0.481 209 R N 1.067 121.458 120.500 -0.182 0.000 2.120 209 R HA -0.087 4.252 4.340 -0.000 0.000 0.234 209 R C 1.165 177.456 176.300 -0.015 0.000 1.123 209 R CA 2.149 58.169 56.100 -0.133 0.000 0.975 209 R CB -0.490 29.453 30.300 -0.594 0.000 0.866 209 R HN 0.389 nan 8.270 nan 0.000 0.446 210 D N -0.148 120.208 120.400 -0.073 0.000 2.301 210 D HA 0.052 4.692 4.640 -0.000 0.000 0.206 210 D C 1.761 178.053 176.300 -0.013 0.000 0.979 210 D CA 0.557 54.533 54.000 -0.040 0.000 0.874 210 D CB 0.478 41.237 40.800 -0.068 0.000 0.968 210 D HN 0.103 nan 8.370 nan 0.000 0.510 211 V N 0.580 120.489 119.914 -0.008 0.000 2.795 211 V HA 0.063 4.183 4.120 -0.000 0.000 0.243 211 V C 0.509 176.615 176.094 0.020 0.000 1.069 211 V CA 0.282 62.581 62.300 -0.003 0.000 1.089 211 V CB 0.439 32.253 31.823 -0.016 0.000 0.756 211 V HN 0.004 nan 8.190 nan 0.000 0.471 212 I N 1.173 121.774 120.570 0.052 0.000 2.337 212 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 212 I C 0.693 176.833 176.117 0.039 0.000 1.046 212 I CA 0.472 61.803 61.300 0.052 0.000 1.324 212 I CB 0.852 38.904 38.000 0.087 0.000 1.409 212 I HN 0.029 nan 8.210 nan 0.000 0.494 213 S N 3.815 119.529 115.700 0.023 0.000 2.564 213 S HA 0.088 4.558 4.470 -0.000 0.000 0.278 213 S C 1.530 176.146 174.600 0.026 0.000 1.333 213 S CA 0.005 58.221 58.200 0.026 0.000 1.048 213 S CB 0.564 63.776 63.200 0.020 0.000 0.900 213 S HN 0.760 nan 8.310 nan 0.000 0.505 214 S N 3.090 118.825 115.700 0.058 0.000 2.465 214 S HA -0.046 4.423 4.470 -0.000 0.000 0.241 214 S C 0.876 175.546 174.600 0.118 0.000 1.000 214 S CA 0.723 58.994 58.200 0.119 0.000 0.964 214 S CB -0.288 63.023 63.200 0.185 0.000 0.763 214 S HN 0.791 nan 8.310 nan 0.000 0.512 215 E N 1.259 121.501 120.200 0.069 0.000 2.479 215 E HA 0.268 4.618 4.350 -0.000 0.000 0.193 215 E C 0.083 176.652 176.600 -0.051 0.000 1.049 215 E CA -0.200 56.211 56.400 0.018 0.000 0.870 215 E CB -0.118 29.616 29.700 0.056 0.000 0.944 215 E HN 0.366 nan 8.360 nan 0.000 0.492 216 V N 1.576 121.459 119.914 -0.051 0.000 2.678 216 V HA -0.100 4.020 4.120 -0.000 0.000 0.304 216 V C 1.672 177.716 176.094 -0.084 0.000 1.086 216 V CA 1.462 63.732 62.300 -0.050 0.000 1.246 216 V CB 0.760 32.563 31.823 -0.034 0.000 0.861 216 V HN 0.343 nan 8.190 nan 0.000 0.491 217 G N 3.380 112.149 108.800 -0.051 0.000 2.887 217 G HA2 0.290 4.250 3.960 -0.000 0.000 0.211 217 G HA3 0.290 4.250 3.960 -0.000 0.000 0.211 217 G C 0.430 175.310 174.900 -0.034 0.000 1.152 217 G CA 0.703 45.770 45.100 -0.056 0.000 0.769 217 G HN 0.904 nan 8.290 nan 0.000 0.541 218 S N -1.161 114.537 115.700 -0.004 0.000 2.596 218 S HA 0.375 4.845 4.470 -0.000 0.000 0.270 218 S C -0.305 174.329 174.600 0.058 0.000 1.155 218 S CA -0.539 57.679 58.200 0.031 0.000 0.827 218 S CB 1.799 65.034 63.200 0.058 0.000 1.130 218 S HN -0.147 nan 8.310 nan 0.000 0.467 219 D N 0.536 120.996 120.400 0.100 0.000 2.178 219 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 219 D C 1.580 177.924 176.300 0.074 0.000 0.980 219 D CA 1.572 55.670 54.000 0.163 0.000 0.842 219 D CB -0.438 40.511 40.800 0.248 0.000 0.948 219 D HN 0.751 nan 8.370 nan 0.000 0.472 220 H N 0.986 120.033 119.070 -0.038 0.000 2.319 220 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 220 H C 1.923 177.175 175.328 -0.127 0.000 1.092 220 H CA 1.719 57.692 56.048 -0.125 0.000 1.302 220 H CB 0.205 29.914 29.762 -0.088 0.000 1.373 220 H HN 0.243 nan 8.280 nan 0.000 0.497 221 E N 0.123 120.291 120.200 -0.054 0.000 2.077 221 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 221 E C 2.490 179.020 176.600 -0.117 0.000 0.989 221 E CA 0.958 57.305 56.400 -0.089 0.000 0.800 221 E CB -0.061 29.642 29.700 0.005 0.000 0.746 221 E HN 0.353 nan 8.360 nan 0.000 0.452 222 L N 1.537 122.728 121.223 -0.054 0.000 2.012 222 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 222 L C 2.514 179.360 176.870 -0.041 0.000 1.073 222 L CA 2.151 57.001 54.840 0.016 0.000 0.748 222 L CB -0.752 41.392 42.059 0.142 0.000 0.891 222 L HN 0.221 nan 8.230 nan 0.000 0.431 223 Q N -0.833 118.791 119.800 -0.295 0.000 2.061 223 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 223 Q C 2.118 177.913 176.000 -0.341 0.000 0.984 223 Q CA 2.043 57.488 55.803 -0.597 0.000 0.846 223 Q CB -0.243 27.704 28.738 -1.318 0.000 0.902 223 Q HN 0.682 nan 8.270 nan 0.000 0.421 224 A N -0.175 122.422 122.820 -0.373 0.000 1.902 224 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 224 A C 2.182 179.716 177.584 -0.083 0.000 1.181 224 A CA 1.626 53.522 52.037 -0.235 0.000 0.623 224 A CB -0.667 18.159 19.000 -0.290 0.000 0.818 224 A HN 0.313 nan 8.150 nan 0.000 0.443 225 V N -0.285 119.584 119.914 -0.075 0.000 2.307 225 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 225 V C 2.461 178.574 176.094 0.032 0.000 1.045 225 V CA 1.745 64.028 62.300 -0.029 0.000 1.024 225 V CB -0.876 30.937 31.823 -0.016 0.000 0.651 225 V HN 0.568 nan 8.190 nan 0.000 0.449 226 L N -0.309 120.959 121.223 0.076 0.000 2.042 226 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 226 L C 2.147 179.133 176.870 0.193 0.000 1.076 226 L CA 2.033 56.969 54.840 0.161 0.000 0.749 226 L CB -0.642 41.565 42.059 0.248 0.000 0.893 226 L HN 0.173 nan 8.230 nan 0.000 0.432 227 L N -0.966 120.359 121.223 0.170 0.000 2.156 227 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 227 L C 2.421 179.493 176.870 0.336 0.000 1.095 227 L CA 1.790 56.800 54.840 0.282 0.000 0.770 227 L CB -1.374 40.800 42.059 0.191 0.000 0.914 227 L HN 0.290 nan 8.230 nan 0.000 0.439 228 T N -1.688 112.972 114.554 0.176 0.000 2.708 228 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 228 T C 2.070 176.808 174.700 0.063 0.000 1.037 228 T CA 1.748 63.840 62.100 -0.015 0.000 1.146 228 T CB -0.576 68.125 68.868 -0.279 0.000 0.865 228 T HN 0.364 nan 8.240 nan 0.000 0.435 229 C N 0.917 120.270 119.300 0.088 0.000 2.413 229 C HA 0.014 4.474 4.460 -0.000 0.000 0.277 229 C C 2.637 177.750 174.990 0.205 0.000 1.265 229 C CA 0.212 59.301 59.018 0.118 0.000 1.752 229 C CB -1.368 26.441 27.740 0.114 0.000 1.998 229 C HN 0.464 nan 8.230 nan 0.000 0.489 230 L N -0.099 121.294 121.223 0.284 0.000 2.056 230 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 230 L C 2.325 179.387 176.870 0.321 0.000 1.078 230 L CA 1.868 56.945 54.840 0.396 0.000 0.749 230 L CB -1.089 41.298 42.059 0.547 0.000 0.901 230 L HN 0.470 nan 8.230 nan 0.000 0.433 231 Y N -0.261 119.995 120.300 -0.073 0.000 2.181 231 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 231 Y C 2.184 177.939 175.900 -0.241 0.000 1.146 231 Y CA 1.955 59.667 58.100 -0.647 0.000 1.164 231 Y CB -0.338 37.729 38.460 -0.656 0.000 0.982 231 Y HN 0.183 nan 8.280 nan 0.000 0.515 232 L N -0.982 120.203 121.223 -0.063 0.000 2.131 232 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 232 L C 2.452 179.355 176.870 0.055 0.000 1.092 232 L CA 1.375 56.190 54.840 -0.042 0.000 0.759 232 L CB -0.651 41.440 42.059 0.053 0.000 0.903 232 L HN 0.147 nan 8.230 nan 0.000 0.435 233 S N -1.179 114.599 115.700 0.129 0.000 2.355 233 S HA -0.158 4.311 4.470 -0.000 0.000 0.222 233 S C 1.895 176.375 174.600 -0.200 0.000 1.031 233 S CA 1.038 59.347 58.200 0.182 0.000 0.993 233 S CB -0.372 63.072 63.200 0.406 0.000 0.859 233 S HN 0.294 nan 8.310 nan 0.000 0.453 234 Y N 2.282 122.149 120.300 -0.722 0.000 2.128 234 Y HA -0.167 4.382 4.550 -0.000 0.000 0.284 234 Y C 2.997 178.581 175.900 -0.527 0.000 1.154 234 Y CA 1.452 58.827 58.100 -1.209 0.000 1.149 234 Y CB -0.665 36.917 38.460 -1.464 0.000 0.976 234 Y HN 0.173 nan 8.280 nan 0.000 0.505 235 S N -1.257 114.309 115.700 -0.223 0.000 2.370 235 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 235 S C 1.764 176.397 174.600 0.055 0.000 1.033 235 S CA 1.607 59.766 58.200 -0.068 0.000 1.011 235 S CB -0.578 62.477 63.200 -0.242 0.000 0.852 235 S HN 0.549 nan 8.310 nan 0.000 0.457 236 Y N 0.283 120.533 120.300 -0.084 0.000 2.301 236 Y HA 0.160 4.710 4.550 -0.000 0.000 0.295 236 Y C 2.002 177.838 175.900 -0.107 0.000 1.119 236 Y CA 0.974 59.039 58.100 -0.057 0.000 1.162 236 Y CB 0.158 38.620 38.460 0.005 0.000 1.046 236 Y HN 0.129 nan 8.280 nan 0.000 0.538 237 M N -0.447 119.128 119.600 -0.042 0.000 2.367 237 M HA 0.261 4.741 4.480 -0.000 0.000 0.256 237 M C 0.961 177.342 176.300 0.135 0.000 1.091 237 M CA 0.316 55.569 55.300 -0.080 0.000 1.049 237 M CB -0.339 32.103 32.600 -0.264 0.000 1.406 237 M HN 0.154 nan 8.290 nan 0.000 0.498 238 G N 0.854 109.781 108.800 0.213 0.000 2.569 238 G HA2 0.124 4.084 3.960 -0.000 0.000 0.249 238 G HA3 0.124 4.084 3.960 -0.000 0.000 0.249 238 G C 0.565 175.641 174.900 0.293 0.000 1.216 238 G CA -0.323 44.993 45.100 0.360 0.000 0.845 238 G HN 0.262 nan 8.290 nan 0.000 0.568 239 N N -0.119 118.763 118.700 0.303 0.000 2.412 239 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 239 N C 0.393 175.980 175.510 0.127 0.000 1.101 239 N CA 0.379 53.530 53.050 0.168 0.000 0.881 239 N CB 0.406 38.971 38.487 0.129 0.000 0.969 239 N HN 0.496 nan 8.380 nan 0.000 0.459 240 E N 0.845 121.133 120.200 0.147 0.000 2.283 240 E HA 0.071 4.421 4.350 -0.000 0.000 0.267 240 E C 1.722 178.231 176.600 -0.151 0.000 1.045 240 E CA -0.513 55.835 56.400 -0.086 0.000 0.884 240 E CB 1.135 30.637 29.700 -0.330 0.000 1.106 240 E HN -0.043 nan 8.360 nan 0.000 0.408 241 I N -1.142 119.352 120.570 -0.127 0.000 2.286 241 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 241 I C 0.699 176.750 176.117 -0.110 0.000 1.115 241 I CA 1.009 62.261 61.300 -0.080 0.000 1.392 241 I CB -1.191 36.785 38.000 -0.040 0.000 1.065 241 I HN 0.263 nan 8.210 nan 0.000 0.418 242 S N -1.415 114.145 115.700 -0.234 0.000 2.596 242 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 242 S C -1.387 172.939 174.600 -0.457 0.000 1.155 242 S CA -0.795 57.291 58.200 -0.191 0.000 0.827 242 S CB 1.677 64.869 63.200 -0.013 0.000 1.130 242 S HN 0.247 nan 8.310 nan 0.000 0.467 243 Y N 0.530 120.829 120.300 -0.002 0.000 2.492 243 Y HA 0.668 5.218 4.550 -0.000 0.000 0.346 243 Y C -2.431 173.357 175.900 -0.187 0.000 0.997 243 Y CA -1.808 56.224 58.100 -0.113 0.000 1.025 243 Y CB 1.810 40.197 38.460 -0.123 0.000 1.263 243 Y HN 0.575 nan 8.280 nan 0.000 0.454 244 P HA 0.082 nan 4.420 nan 0.000 0.274 244 P C 0.371 177.650 177.300 -0.033 0.000 1.231 244 P CA -0.376 62.474 63.100 -0.416 0.000 0.790 244 P CB 1.624 32.729 31.700 -0.990 0.000 0.951 245 L N 2.374 123.565 121.223 -0.054 0.000 2.109 245 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 245 L C 2.503 179.258 176.870 -0.192 0.000 1.086 245 L CA 1.803 56.524 54.840 -0.198 0.000 0.760 245 L CB -1.006 40.888 42.059 -0.275 0.000 0.910 245 L HN 0.369 nan 8.230 nan 0.000 0.437 246 K N -0.168 120.125 120.400 -0.179 0.000 2.071 246 K HA -0.216 4.104 4.320 -0.000 0.000 0.217 246 K C -0.559 175.901 176.600 -0.234 0.000 1.054 246 K CA 2.483 58.655 56.287 -0.190 0.000 0.937 246 K CB -1.166 31.257 32.500 -0.129 0.000 0.719 246 K HN 0.334 nan 8.250 nan 0.000 0.454 247 P HA -0.095 nan 4.420 nan 0.000 0.226 247 P C 0.381 177.347 177.300 -0.558 0.000 1.153 247 P CA 1.111 63.931 63.100 -0.466 0.000 0.777 247 P CB 0.078 31.364 31.700 -0.689 0.000 0.794 248 F N -2.100 117.669 119.950 -0.303 0.000 2.749 248 F HA 0.207 4.734 4.527 -0.000 0.000 0.300 248 F C 0.970 176.527 175.800 -0.405 0.000 1.103 248 F CA -0.292 57.535 58.000 -0.290 0.000 1.342 248 F CB -0.083 38.750 39.000 -0.278 0.000 1.098 248 F HN -0.187 nan 8.300 nan 0.000 0.586 249 L N 1.148 122.166 121.223 -0.342 0.000 2.255 249 L HA 0.380 4.720 4.340 -0.000 0.000 0.289 249 L C 0.586 177.301 176.870 -0.258 0.000 1.046 249 L CA -0.315 54.265 54.840 -0.434 0.000 0.816 249 L CB 1.038 42.776 42.059 -0.535 0.000 1.197 249 L HN 0.057 nan 8.230 nan 0.000 0.427 250 V N 0.410 120.199 119.914 -0.208 0.000 3.432 250 V HA 0.456 4.575 4.120 -0.000 0.000 0.298 250 V C 0.407 176.515 176.094 0.024 0.000 1.464 250 V CA -0.225 61.995 62.300 -0.133 0.000 1.046 250 V CB -0.452 31.232 31.823 -0.231 0.000 0.887 250 V HN 0.716 nan 8.190 nan 0.000 0.441 251 E N 1.116 121.300 120.200 -0.026 0.000 2.212 251 E HA 0.486 4.836 4.350 -0.000 0.000 0.270 251 E C 0.831 177.423 176.600 -0.013 0.000 0.956 251 E CA 0.268 56.703 56.400 0.059 0.000 0.825 251 E CB 1.978 31.697 29.700 0.031 0.000 1.167 251 E HN 0.342 nan 8.360 nan 0.000 0.400 252 S N 0.034 115.733 115.700 -0.001 0.000 2.395 252 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 252 S C 1.175 175.764 174.600 -0.019 0.000 1.027 252 S CA -0.155 58.031 58.200 -0.023 0.000 0.965 252 S CB 0.073 63.258 63.200 -0.025 0.000 0.812 252 S HN 0.551 nan 8.310 nan 0.000 0.482 253 C N 3.945 123.243 119.300 -0.003 0.000 2.252 253 C HA 0.440 4.900 4.460 -0.000 0.000 0.342 253 C C 1.650 176.641 174.990 0.002 0.000 1.110 253 C CA -0.848 58.176 59.018 0.010 0.000 1.581 253 C CB -1.281 26.472 27.740 0.022 0.000 2.087 253 C HN 0.523 nan 8.230 nan 0.000 0.500 254 K N 2.299 122.699 120.400 -0.001 0.000 2.147 254 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 254 K C 2.034 178.671 176.600 0.062 0.000 1.049 254 K CA 1.950 58.216 56.287 -0.035 0.000 0.936 254 K CB 0.062 32.580 32.500 0.030 0.000 0.722 254 K HN 0.917 nan 8.250 nan 0.000 0.446 255 E N 1.059 121.350 120.200 0.153 0.000 2.153 255 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 255 E C 1.873 178.563 176.600 0.151 0.000 0.988 255 E CA 1.146 57.677 56.400 0.218 0.000 0.811 255 E CB -0.120 29.673 29.700 0.154 0.000 0.746 255 E HN 0.225 nan 8.360 nan 0.000 0.466 256 A N 0.719 123.586 122.820 0.078 0.000 1.930 256 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 256 A C 1.993 179.578 177.584 0.002 0.000 1.175 256 A CA 1.103 53.164 52.037 0.039 0.000 0.627 256 A CB -0.873 18.143 19.000 0.026 0.000 0.815 256 A HN 0.492 nan 8.150 nan 0.000 0.443 257 F N -0.705 119.124 119.950 -0.202 0.000 2.075 257 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 257 F C 2.041 177.667 175.800 -0.290 0.000 1.113 257 F CA 1.934 59.718 58.000 -0.360 0.000 1.218 257 F CB -0.428 38.178 39.000 -0.657 0.000 0.984 257 F HN 0.413 nan 8.300 nan 0.000 0.472 258 W N 0.683 122.053 121.300 0.116 0.000 2.381 258 W HA -0.173 4.486 4.660 -0.000 0.000 0.301 258 W C 2.353 178.844 176.519 -0.046 0.000 1.205 258 W CA 0.641 58.010 57.345 0.041 0.000 1.285 258 W CB -0.533 28.989 29.460 0.103 0.000 1.133 258 W HN -0.055 nan 8.180 nan 0.000 0.521 259 D N -0.071 120.432 120.400 0.172 0.000 2.123 259 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 259 D C 2.011 178.309 176.300 -0.005 0.000 0.992 259 D CA 1.283 55.329 54.000 0.076 0.000 0.833 259 D CB -0.480 40.355 40.800 0.058 0.000 0.954 259 D HN 0.131 nan 8.370 nan 0.000 0.455 260 R N 0.125 120.572 120.500 -0.089 0.000 2.081 260 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 260 R C 2.393 178.593 176.300 -0.166 0.000 1.131 260 R CA 1.298 57.307 56.100 -0.151 0.000 0.960 260 R CB -0.369 29.788 30.300 -0.238 0.000 0.856 260 R HN 0.178 nan 8.270 nan 0.000 0.436 261 C N 0.498 119.662 119.300 -0.227 0.000 2.413 261 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 261 C C 2.577 177.563 174.990 -0.006 0.000 1.236 261 C CA 0.725 59.674 59.018 -0.115 0.000 1.735 261 C CB -0.941 26.812 27.740 0.021 0.000 2.031 261 C HN 0.507 nan 8.230 nan 0.000 0.474 262 L N 0.390 121.633 121.223 0.033 0.000 2.093 262 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 262 L C 2.761 179.637 176.870 0.011 0.000 1.085 262 L CA 1.701 56.564 54.840 0.040 0.000 0.755 262 L CB -0.802 41.291 42.059 0.057 0.000 0.904 262 L HN 0.391 nan 8.230 nan 0.000 0.435 263 S N -0.191 115.506 115.700 -0.005 0.000 2.368 263 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 263 S C 1.980 176.566 174.600 -0.024 0.000 1.030 263 S CA 1.350 59.541 58.200 -0.014 0.000 0.999 263 S CB -0.145 63.043 63.200 -0.020 0.000 0.844 263 S HN 0.174 nan 8.310 nan 0.000 0.459 264 V N 1.970 121.862 119.914 -0.037 0.000 2.295 264 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 264 V C 2.329 178.400 176.094 -0.039 0.000 1.049 264 V CA 1.937 64.211 62.300 -0.043 0.000 1.024 264 V CB -0.656 31.135 31.823 -0.054 0.000 0.648 264 V HN 0.512 nan 8.190 nan 0.000 0.447 265 I N 0.598 121.155 120.570 -0.023 0.000 2.226 265 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 265 I C 2.425 178.533 176.117 -0.014 0.000 1.100 265 I CA 1.960 63.250 61.300 -0.016 0.000 1.374 265 I CB -0.494 37.516 38.000 0.016 0.000 1.057 265 I HN 0.383 nan 8.210 nan 0.000 0.413 266 N N 0.933 119.629 118.700 -0.007 0.000 2.166 266 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 266 N C 1.684 177.185 175.510 -0.015 0.000 1.019 266 N CA 1.171 54.218 53.050 -0.006 0.000 0.856 266 N CB -0.080 38.407 38.487 -0.001 0.000 0.993 266 N HN 0.196 nan 8.380 nan 0.000 0.426 267 L N -0.500 120.709 121.223 -0.024 0.000 2.095 267 L HA 0.157 4.497 4.340 -0.000 0.000 0.204 267 L C 1.410 178.255 176.870 -0.042 0.000 1.080 267 L CA 1.400 56.222 54.840 -0.030 0.000 0.759 267 L CB -0.148 41.891 42.059 -0.033 0.000 0.914 267 L HN 0.177 nan 8.230 nan 0.000 0.439 268 M N -1.535 118.030 119.600 -0.057 0.000 2.313 268 M HA 0.192 4.672 4.480 -0.000 0.000 0.273 268 M C 2.183 178.428 176.300 -0.093 0.000 1.049 268 M CA 0.783 56.031 55.300 -0.086 0.000 1.004 268 M CB -0.741 31.784 32.600 -0.126 0.000 1.461 268 M HN 0.423 nan 8.290 nan 0.000 0.514 269 S N -0.206 115.456 115.700 -0.063 0.000 2.383 269 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 269 S C 2.150 176.739 174.600 -0.018 0.000 1.030 269 S CA 2.029 60.197 58.200 -0.052 0.000 1.002 269 S CB -0.546 62.654 63.200 -0.000 0.000 0.829 269 S HN 0.433 nan 8.310 nan 0.000 0.467 270 S N 1.608 117.305 115.700 -0.005 0.000 2.355 270 S HA -0.040 4.429 4.470 -0.000 0.000 0.222 270 S C 1.914 176.534 174.600 0.033 0.000 1.031 270 S CA 1.314 59.524 58.200 0.018 0.000 0.993 270 S CB -0.379 62.821 63.200 -0.000 0.000 0.859 270 S HN 0.660 nan 8.310 nan 0.000 0.453 271 K N 0.265 120.671 120.400 0.011 0.000 2.155 271 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 271 K C 2.171 178.817 176.600 0.076 0.000 1.052 271 K CA 1.212 57.548 56.287 0.082 0.000 0.948 271 K CB -0.195 32.343 32.500 0.064 0.000 0.728 271 K HN 0.416 nan 8.250 nan 0.000 0.448 272 M N 0.289 119.851 119.600 -0.065 0.000 2.117 272 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 272 M C 2.137 178.575 176.300 0.231 0.000 1.065 272 M CA 1.308 56.546 55.300 -0.103 0.000 1.114 272 M CB -0.227 32.086 32.600 -0.478 0.000 1.361 272 M HN 0.115 nan 8.290 nan 0.000 0.408 273 L N 0.117 121.476 121.223 0.227 0.000 2.095 273 L HA -0.121 4.218 4.340 -0.000 0.000 0.204 273 L C 2.439 179.460 176.870 0.252 0.000 1.080 273 L CA 1.762 56.789 54.840 0.310 0.000 0.759 273 L CB -0.739 41.466 42.059 0.243 0.000 0.914 273 L HN 0.312 nan 8.230 nan 0.000 0.439 274 Q N -0.399 119.534 119.800 0.222 0.000 2.124 274 Q HA -0.253 4.086 4.340 -0.000 0.000 0.202 274 Q C 2.369 178.607 176.000 0.397 0.000 0.977 274 Q CA 2.171 58.123 55.803 0.249 0.000 0.850 274 Q CB -0.285 28.550 28.738 0.160 0.000 0.901 274 Q HN 0.662 nan 8.270 nan 0.000 0.429 275 I N 0.799 121.624 120.570 0.424 0.000 2.454 275 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 275 I C 1.622 177.898 176.117 0.266 0.000 1.156 275 I CA 0.939 62.412 61.300 0.290 0.000 1.433 275 I CB -0.071 37.968 38.000 0.066 0.000 1.082 275 I HN 0.315 nan 8.210 nan 0.000 0.432 276 N N 0.746 119.600 118.700 0.257 0.000 2.207 276 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 276 N C 1.826 177.401 175.510 0.108 0.000 1.020 276 N CA 1.368 54.508 53.050 0.150 0.000 0.858 276 N CB -0.042 38.546 38.487 0.169 0.000 0.991 276 N HN 0.376 nan 8.380 nan 0.000 0.427 277 A N 0.132 123.040 122.820 0.147 0.000 2.016 277 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 277 A C 0.604 178.263 177.584 0.126 0.000 1.162 277 A CA 0.814 52.920 52.037 0.115 0.000 0.662 277 A CB 0.082 19.151 19.000 0.115 0.000 0.812 277 A HN 0.109 nan 8.150 nan 0.000 0.450 278 D N -1.429 119.082 120.400 0.186 0.000 2.461 278 D HA 0.392 5.032 4.640 -0.000 0.000 0.240 278 D C -2.205 174.238 176.300 0.237 0.000 1.094 278 D CA -2.218 51.913 54.000 0.219 0.000 0.868 278 D CB 1.552 42.511 40.800 0.266 0.000 1.062 278 D HN -0.055 nan 8.370 nan 0.000 0.530 279 P HA -0.113 nan 4.420 nan 0.000 0.218 279 P C 1.206 178.582 177.300 0.126 0.000 1.149 279 P CA 0.892 64.044 63.100 0.086 0.000 0.817 279 P CB 0.226 31.895 31.700 -0.052 0.000 0.785 280 H N -2.114 117.069 119.070 0.188 0.000 2.353 280 H HA -0.152 4.404 4.556 0.000 0.000 0.300 280 H C 1.930 177.398 175.328 0.234 0.000 1.090 280 H CA 1.378 57.533 56.048 0.178 0.000 1.327 280 H CB -0.812 29.031 29.762 0.134 0.000 1.383 280 H HN 0.153 nan 8.280 nan 0.000 0.508 281 Y N 0.986 121.426 120.300 0.234 0.000 2.163 281 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 281 Y C 2.499 178.499 175.900 0.168 0.000 1.136 281 Y CA 0.960 59.157 58.100 0.162 0.000 1.147 281 Y CB -1.064 37.476 38.460 0.133 0.000 0.987 281 Y HN 0.024 nan 8.280 nan 0.000 0.509 282 F N 0.685 120.616 119.950 -0.032 0.000 2.091 282 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 282 F C 2.262 178.068 175.800 0.010 0.000 1.103 282 F CA 2.576 60.514 58.000 -0.103 0.000 1.228 282 F CB -0.838 38.136 39.000 -0.043 0.000 0.984 282 F HN -0.002 nan 8.300 nan 0.000 0.477 283 T N 0.067 114.701 114.554 0.134 0.000 2.684 283 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 283 T C 1.917 176.635 174.700 0.030 0.000 1.036 283 T CA 1.716 63.880 62.100 0.107 0.000 1.148 283 T CB -0.443 68.524 68.868 0.166 0.000 0.863 283 T HN 0.445 nan 8.240 nan 0.000 0.436 284 Q N 0.319 120.157 119.800 0.064 0.000 2.061 284 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 284 Q C 2.365 178.355 176.000 -0.016 0.000 0.984 284 Q CA 1.509 57.346 55.803 0.057 0.000 0.846 284 Q CB -0.205 28.631 28.738 0.163 0.000 0.902 284 Q HN 0.383 nan 8.270 nan 0.000 0.421 285 V N 0.593 120.438 119.914 -0.115 0.000 2.343 285 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 285 V C 1.983 178.035 176.094 -0.069 0.000 1.051 285 V CA 1.991 64.222 62.300 -0.116 0.000 1.036 285 V CB -0.803 30.835 31.823 -0.308 0.000 0.654 285 V HN 0.446 nan 8.190 nan 0.000 0.451 286 F N 0.626 120.322 119.950 -0.425 0.000 2.102 286 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 286 F C 2.797 178.446 175.800 -0.253 0.000 1.105 286 F CA 1.645 59.395 58.000 -0.417 0.000 1.239 286 F CB -0.084 38.585 39.000 -0.551 0.000 0.991 286 F HN 0.163 nan 8.300 nan 0.000 0.474 287 S N 0.246 115.769 115.700 -0.295 0.000 2.370 287 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 287 S C 1.580 176.040 174.600 -0.232 0.000 1.033 287 S CA 1.991 59.997 58.200 -0.323 0.000 1.011 287 S CB -0.580 62.519 63.200 -0.169 0.000 0.852 287 S HN 0.469 nan 8.310 nan 0.000 0.457 288 D N 0.880 121.203 120.400 -0.128 0.000 2.117 288 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 288 D C 1.862 178.027 176.300 -0.225 0.000 0.987 288 D CA 0.818 54.777 54.000 -0.068 0.000 0.829 288 D CB -0.549 40.307 40.800 0.093 0.000 0.961 288 D HN 0.334 nan 8.370 nan 0.000 0.460 289 L N 1.299 122.263 121.223 -0.432 0.000 2.017 289 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 289 L C 1.860 178.464 176.870 -0.444 0.000 1.073 289 L CA 1.812 56.164 54.840 -0.813 0.000 0.745 289 L CB -0.409 41.169 42.059 -0.802 0.000 0.894 289 L HN -0.121 nan 8.230 nan 0.000 0.432 290 K N -0.448 119.730 120.400 -0.370 0.000 2.074 290 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 290 K C 1.597 178.069 176.600 -0.212 0.000 1.048 290 K CA 1.567 57.671 56.287 -0.306 0.000 0.926 290 K CB -0.344 31.905 32.500 -0.419 0.000 0.713 290 K HN 0.423 nan 8.250 nan 0.000 0.444 291 N N 1.046 119.630 118.700 -0.192 0.000 2.521 291 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 291 N C 1.024 176.490 175.510 -0.074 0.000 1.146 291 N CA 0.544 53.525 53.050 -0.115 0.000 0.893 291 N CB 0.231 38.665 38.487 -0.088 0.000 0.975 291 N HN 0.200 nan 8.380 nan 0.000 0.451 292 E N 0.333 120.471 120.200 -0.103 0.000 2.347 292 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 292 E C 0.987 177.587 176.600 -0.001 0.000 1.008 292 E CA 0.147 56.532 56.400 -0.024 0.000 0.852 292 E CB 0.078 29.741 29.700 -0.061 0.000 0.783 292 E HN 0.361 nan 8.360 nan 0.000 0.505 293 S N 0.000 115.676 115.700 -0.040 0.000 2.498 293 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 293 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 293 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517