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 3hvw_1_A DATA FIRST_RESID 175 DATA SEQUENCE YNRLRLQEDV SLRLQRDGAL TVIAADLLPL ALLNTIIRTL GYPFSNDLXL DATA SEQUENCE EARDRIRAEL PDFTLYKISP TRFGLLLPRQ QQEETESVCL RLLRAFESPV DATA SEQUENCE VCRGIPIKAN VGLGVLPLAD DTLDGDQDWL RLVVSAADDA RDRGVGWARY DATA SEQUENCE NPPLDQAQQ 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 175 Y HA 0.000 nan 4.550 nan 0.000 0.201 175 Y C 0.000 175.984 175.900 0.140 0.000 1.272 175 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 175 Y CB 0.000 38.349 38.460 -0.184 0.000 1.050 176 N N 1.931 120.823 118.700 0.319 0.000 2.566 176 N HA 0.319 5.060 4.740 0.001 0.000 0.299 176 N C 0.896 176.537 175.510 0.218 0.000 1.277 176 N CA -0.675 52.509 53.050 0.223 0.000 0.965 176 N CB 0.556 39.122 38.487 0.131 0.000 1.142 176 N HN 0.813 nan 8.380 nan 0.000 0.596 177 R N -1.031 119.536 120.500 0.113 0.000 2.096 177 R HA -0.144 4.196 4.340 0.001 0.000 0.240 177 R C 1.868 178.173 176.300 0.008 0.000 1.139 177 R CA 1.466 57.591 56.100 0.041 0.000 0.952 177 R CB -0.573 29.715 30.300 -0.020 0.000 0.854 177 R HN 0.549 nan 8.270 nan 0.000 0.436 178 L N 1.280 122.509 121.223 0.011 0.000 2.046 178 L HA -0.145 4.195 4.340 0.001 0.000 0.208 178 L C 2.556 179.435 176.870 0.014 0.000 1.077 178 L CA 2.042 56.876 54.840 -0.009 0.000 0.747 178 L CB -0.619 41.436 42.059 -0.006 0.000 0.896 178 L HN 0.167 nan 8.230 nan 0.000 0.432 179 R N -0.741 119.793 120.500 0.057 0.000 2.096 179 R HA -0.195 4.146 4.340 0.001 0.000 0.235 179 R C 2.180 178.540 176.300 0.100 0.000 1.127 179 R CA 1.919 58.049 56.100 0.050 0.000 0.968 179 R CB -0.742 29.572 30.300 0.022 0.000 0.861 179 R HN 0.434 nan 8.270 nan 0.000 0.440 180 L N 0.901 122.178 121.223 0.089 0.000 2.017 180 L HA -0.156 4.184 4.340 0.001 0.000 0.208 180 L C 1.988 178.865 176.870 0.011 0.000 1.073 180 L CA 1.863 56.569 54.840 -0.223 0.000 0.745 180 L CB -0.577 41.307 42.059 -0.290 0.000 0.894 180 L HN 0.326 nan 8.230 nan 0.000 0.432 181 Q N -0.582 119.249 119.800 0.052 0.000 2.096 181 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 181 Q C 2.093 178.166 176.000 0.122 0.000 0.982 181 Q CA 2.068 57.943 55.803 0.119 0.000 0.850 181 Q CB -0.247 28.441 28.738 -0.083 0.000 0.901 181 Q HN 0.655 nan 8.270 nan 0.000 0.422 182 E N 0.666 120.896 120.200 0.050 0.000 2.047 182 E HA -0.174 4.177 4.350 0.001 0.000 0.191 182 E C 1.621 178.245 176.600 0.040 0.000 0.987 182 E CA 1.130 57.551 56.400 0.035 0.000 0.799 182 E CB 0.035 29.737 29.700 0.004 0.000 0.752 182 E HN 0.322 nan 8.360 nan 0.000 0.449 183 D N 0.341 120.764 120.400 0.038 0.000 2.144 183 D HA -0.115 4.525 4.640 0.001 0.000 0.199 183 D C 2.049 178.367 176.300 0.030 0.000 0.984 183 D CA 0.626 54.654 54.000 0.045 0.000 0.834 183 D CB -0.198 40.668 40.800 0.110 0.000 0.955 183 D HN -0.001 nan 8.370 nan 0.000 0.465 184 V N 0.526 120.460 119.914 0.032 0.000 2.343 184 V HA -0.217 3.904 4.120 0.001 0.000 0.247 184 V C 2.585 178.686 176.094 0.012 0.000 1.051 184 V CA 1.819 64.112 62.300 -0.011 0.000 1.036 184 V CB -0.475 31.346 31.823 -0.003 0.000 0.654 184 V HN 0.206 nan 8.190 nan 0.000 0.451 185 S N -0.678 115.067 115.700 0.074 0.000 2.368 185 S HA -0.146 4.325 4.470 0.001 0.000 0.225 185 S C 1.967 176.582 174.600 0.025 0.000 1.030 185 S CA 1.539 59.774 58.200 0.059 0.000 0.999 185 S CB -0.255 62.988 63.200 0.072 0.000 0.844 185 S HN 0.480 nan 8.310 nan 0.000 0.459 186 L N 0.766 122.002 121.223 0.022 0.000 2.056 186 L HA -0.028 4.313 4.340 0.001 0.000 0.207 186 L C 2.885 179.758 176.870 0.006 0.000 1.078 186 L CA 1.108 55.956 54.840 0.014 0.000 0.749 186 L CB -0.483 41.585 42.059 0.015 0.000 0.901 186 L HN 0.281 nan 8.230 nan 0.000 0.433 187 R N -0.001 120.499 120.500 0.001 0.000 2.092 187 R HA -0.057 4.283 4.340 0.001 0.000 0.231 187 R C 2.153 178.440 176.300 -0.021 0.000 1.119 187 R CA 0.922 57.017 56.100 -0.008 0.000 0.970 187 R CB -0.768 29.525 30.300 -0.012 0.000 0.864 187 R HN 0.372 nan 8.270 nan 0.000 0.440 188 L N 0.854 122.059 121.223 -0.030 0.000 2.056 188 L HA -0.186 4.154 4.340 0.001 0.000 0.207 188 L C 2.502 179.362 176.870 -0.017 0.000 1.078 188 L CA 1.395 56.214 54.840 -0.035 0.000 0.749 188 L CB -0.404 41.627 42.059 -0.047 0.000 0.901 188 L HN 0.209 nan 8.230 nan 0.000 0.433 189 Q N -0.629 119.167 119.800 -0.007 0.000 2.170 189 Q HA -0.245 4.095 4.340 0.001 0.000 0.203 189 Q C 2.245 178.243 176.000 -0.003 0.000 0.976 189 Q CA 1.502 57.304 55.803 -0.001 0.000 0.858 189 Q CB -0.077 28.663 28.738 0.004 0.000 0.907 189 Q HN 0.355 nan 8.270 nan 0.000 0.433 190 R N 0.136 120.633 120.500 -0.004 0.000 2.090 190 R HA -0.069 4.271 4.340 0.001 0.000 0.219 190 R C 0.890 177.186 176.300 -0.006 0.000 1.100 190 R CA 1.340 57.438 56.100 -0.003 0.000 0.991 190 R CB 0.448 30.748 30.300 -0.001 0.000 0.893 190 R HN 0.135 nan 8.270 nan 0.000 0.443 191 D N -1.775 118.619 120.400 -0.010 0.000 2.388 191 D HA 0.193 4.834 4.640 0.001 0.000 0.208 191 D C 1.040 177.331 176.300 -0.015 0.000 1.035 191 D CA 1.005 54.997 54.000 -0.013 0.000 0.875 191 D CB 1.006 41.797 40.800 -0.015 0.000 0.984 191 D HN 0.437 nan 8.370 nan 0.000 0.508 192 G N 0.547 109.337 108.800 -0.017 0.000 2.225 192 G HA2 -0.078 3.883 3.960 0.001 0.000 0.254 192 G HA3 -0.078 3.883 3.960 0.001 0.000 0.254 192 G C 0.448 175.332 174.900 -0.027 0.000 0.988 192 G CA 0.378 45.467 45.100 -0.018 0.000 0.625 192 G HN 0.820 nan 8.290 nan 0.000 0.527 193 A N -1.263 121.536 122.820 -0.035 0.000 2.586 193 A HA 1.040 5.361 4.320 0.001 0.000 0.291 193 A C -0.905 176.645 177.584 -0.057 0.000 1.062 193 A CA 0.293 52.301 52.037 -0.047 0.000 0.666 193 A CB 1.003 19.983 19.000 -0.032 0.000 1.281 193 A HN 2.108 nan 8.150 nan 0.000 0.421 194 L N -3.139 118.036 121.223 -0.080 0.000 3.075 194 L HA 0.882 5.223 4.340 0.001 0.000 0.274 194 L C -0.808 175.995 176.870 -0.112 0.000 1.006 194 L CA -0.423 54.367 54.840 -0.084 0.000 0.972 194 L CB 1.285 43.284 42.059 -0.100 0.000 1.515 194 L HN 0.632 nan 8.230 nan 0.000 0.402 195 T N 0.593 115.091 114.554 -0.093 0.000 2.861 195 T HA 0.782 5.132 4.350 0.001 0.000 0.287 195 T C -0.893 173.737 174.700 -0.116 0.000 1.003 195 T CA -0.543 61.495 62.100 -0.102 0.000 0.977 195 T CB 2.006 70.842 68.868 -0.055 0.000 0.996 195 T HN 0.580 nan 8.240 nan 0.000 0.448 196 V N 4.392 124.206 119.914 -0.168 0.000 2.483 196 V HA 0.566 4.687 4.120 0.001 0.000 0.295 196 V C -0.265 175.802 176.094 -0.043 0.000 1.035 196 V CA -0.773 61.442 62.300 -0.141 0.000 0.896 196 V CB 1.556 33.205 31.823 -0.290 0.000 0.986 196 V HN 0.766 nan 8.190 nan 0.000 0.447 197 I N 3.517 124.090 120.570 0.005 0.000 2.406 197 I HA 0.699 4.870 4.170 0.001 0.000 0.290 197 I C 0.109 176.271 176.117 0.075 0.000 0.999 197 I CA -0.589 60.725 61.300 0.023 0.000 1.124 197 I CB 1.919 39.906 38.000 -0.022 0.000 1.289 197 I HN 0.677 nan 8.210 nan 0.000 0.441 198 A N 5.170 128.044 122.820 0.089 0.000 2.288 198 A HA 0.853 5.173 4.320 0.001 0.000 0.320 198 A C -0.350 177.292 177.584 0.098 0.000 1.217 198 A CA -0.520 51.582 52.037 0.108 0.000 0.840 198 A CB 1.123 20.184 19.000 0.103 0.000 1.179 198 A HN 0.775 nan 8.150 nan 0.000 0.504 199 A N 2.760 125.652 122.820 0.120 0.000 2.277 199 A HA 0.559 4.879 4.320 0.001 0.000 0.318 199 A C -0.617 177.009 177.584 0.070 0.000 1.339 199 A CA -0.423 51.675 52.037 0.102 0.000 0.875 199 A CB 0.302 19.387 19.000 0.141 0.000 1.158 199 A HN 0.744 nan 8.150 nan 0.000 0.514 200 D N 3.771 124.181 120.400 0.016 0.000 2.396 200 D HA 0.176 4.817 4.640 0.001 0.000 0.225 200 D C 0.739 176.998 176.300 -0.067 0.000 1.121 200 D CA -0.430 53.555 54.000 -0.025 0.000 0.853 200 D CB 0.873 41.667 40.800 -0.010 0.000 1.043 200 D HN 0.343 nan 8.370 nan 0.000 0.500 201 L N 3.886 125.052 121.223 -0.095 0.000 2.093 201 L HA 0.037 4.377 4.340 0.001 0.000 0.208 201 L C 0.996 177.807 176.870 -0.100 0.000 1.085 201 L CA 1.350 56.096 54.840 -0.157 0.000 0.755 201 L CB -0.844 41.143 42.059 -0.120 0.000 0.904 201 L HN 0.583 nan 8.230 nan 0.000 0.435 202 L N -5.449 115.739 121.223 -0.059 0.000 2.866 202 L HA 0.483 4.823 4.340 0.001 0.000 0.262 202 L C -2.996 173.861 176.870 -0.022 0.000 0.986 202 L CA -1.634 53.188 54.840 -0.030 0.000 0.925 202 L CB 1.446 43.497 42.059 -0.013 0.000 1.484 202 L HN -0.330 nan 8.230 nan 0.000 0.414 203 P HA 0.120 nan 4.420 nan 0.000 0.269 203 P C 0.558 177.854 177.300 -0.006 0.000 1.209 203 P CA -0.330 62.765 63.100 -0.007 0.000 0.776 203 P CB 0.726 32.425 31.700 -0.001 0.000 0.876 204 L N 4.133 125.351 121.223 -0.008 0.000 2.042 204 L HA -0.229 4.111 4.340 0.001 0.000 0.210 204 L C 2.104 178.978 176.870 0.006 0.000 1.076 204 L CA 2.397 57.235 54.840 -0.003 0.000 0.749 204 L CB -1.466 40.590 42.059 -0.006 0.000 0.893 204 L HN 0.441 nan 8.230 nan 0.000 0.432 205 A N -0.911 121.912 122.820 0.005 0.000 1.940 205 A HA -0.214 4.106 4.320 0.001 0.000 0.219 205 A C 2.226 179.816 177.584 0.011 0.000 1.176 205 A CA 1.950 53.991 52.037 0.008 0.000 0.631 205 A CB -0.936 18.067 19.000 0.005 0.000 0.814 205 A HN 0.471 nan 8.150 nan 0.000 0.446 206 L N -0.915 120.315 121.223 0.011 0.000 2.109 206 L HA -0.029 4.311 4.340 0.001 0.000 0.207 206 L C 2.180 179.065 176.870 0.024 0.000 1.086 206 L CA 1.725 56.574 54.840 0.015 0.000 0.760 206 L CB -0.582 41.486 42.059 0.014 0.000 0.910 206 L HN 0.370 nan 8.230 nan 0.000 0.437 207 L N -0.172 121.066 121.223 0.024 0.000 2.046 207 L HA -0.178 4.162 4.340 0.001 0.000 0.208 207 L C 2.166 179.065 176.870 0.047 0.000 1.077 207 L CA 1.702 56.565 54.840 0.037 0.000 0.747 207 L CB -0.938 41.138 42.059 0.027 0.000 0.896 207 L HN 0.327 nan 8.230 nan 0.000 0.432 208 N N -0.902 117.821 118.700 0.038 0.000 2.223 208 N HA -0.141 4.600 4.740 0.001 0.000 0.185 208 N C 1.697 177.226 175.510 0.033 0.000 1.016 208 N CA 1.757 54.832 53.050 0.041 0.000 0.863 208 N CB -0.516 37.989 38.487 0.030 0.000 0.983 208 N HN 0.426 nan 8.380 nan 0.000 0.429 209 T N 1.610 116.177 114.554 0.021 0.000 2.746 209 T HA 0.036 4.387 4.350 0.001 0.000 0.267 209 T C 2.089 176.791 174.700 0.003 0.000 1.039 209 T CA 0.572 62.677 62.100 0.009 0.000 1.142 209 T CB -0.077 68.793 68.868 0.004 0.000 0.866 209 T HN 0.189 nan 8.240 nan 0.000 0.444 210 I N 0.527 121.107 120.570 0.017 0.000 2.226 210 I HA -0.120 4.051 4.170 0.001 0.000 0.245 210 I C 2.200 178.326 176.117 0.015 0.000 1.100 210 I CA 1.237 62.542 61.300 0.008 0.000 1.374 210 I CB -0.368 37.678 38.000 0.076 0.000 1.057 210 I HN 0.224 nan 8.210 nan 0.000 0.413 211 I N 0.333 120.939 120.570 0.059 0.000 2.226 211 I HA -0.303 3.867 4.170 0.001 0.000 0.245 211 I C 2.775 178.926 176.117 0.057 0.000 1.100 211 I CA 1.350 62.705 61.300 0.091 0.000 1.374 211 I CB -0.390 37.694 38.000 0.139 0.000 1.057 211 I HN 0.184 nan 8.210 nan 0.000 0.413 212 R N 0.279 120.798 120.500 0.032 0.000 2.115 212 R HA -0.115 4.225 4.340 0.001 0.000 0.226 212 R C 2.111 178.405 176.300 -0.011 0.000 1.100 212 R CA 1.744 57.853 56.100 0.015 0.000 0.980 212 R CB -0.053 30.252 30.300 0.010 0.000 0.875 212 R HN 0.271 nan 8.270 nan 0.000 0.445 213 T N 0.159 114.692 114.554 -0.036 0.000 2.976 213 T HA 0.081 4.431 4.350 0.001 0.000 0.257 213 T C 1.435 176.061 174.700 -0.122 0.000 1.051 213 T CA 0.735 62.792 62.100 -0.072 0.000 1.141 213 T CB 0.212 69.030 68.868 -0.084 0.000 0.881 213 T HN 0.165 nan 8.240 nan 0.000 0.461 214 L N -0.161 120.958 121.223 -0.173 0.000 2.817 214 L HA 0.456 4.797 4.340 0.001 0.000 0.248 214 L C 0.959 177.774 176.870 -0.092 0.000 1.133 214 L CA -0.309 54.363 54.840 -0.280 0.000 0.935 214 L CB 0.455 42.029 42.059 -0.809 0.000 1.266 214 L HN 0.412 nan 8.230 nan 0.000 0.535 215 G N -0.686 108.118 108.800 0.006 0.000 2.650 215 G HA2 -0.308 3.652 3.960 0.001 0.000 0.686 215 G HA3 -0.308 3.652 3.960 0.001 0.000 0.686 215 G C -0.377 174.620 174.900 0.161 0.000 1.205 215 G CA -0.097 45.062 45.100 0.097 0.000 0.781 215 G HN 0.020 nan 8.290 nan 0.000 0.648 216 Y N 2.384 122.730 120.300 0.078 0.000 2.181 216 Y HA 0.028 4.578 4.550 0.001 0.000 0.288 216 Y C 0.297 176.256 175.900 0.098 0.000 1.146 216 Y CA 2.812 60.960 58.100 0.079 0.000 1.164 216 Y CB -0.780 37.709 38.460 0.048 0.000 0.982 216 Y HN 0.455 nan 8.280 nan 0.000 0.515 217 P HA -0.225 nan 4.420 nan 0.000 0.215 217 P C 1.532 178.784 177.300 -0.080 0.000 1.153 217 P CA 1.893 64.958 63.100 -0.059 0.000 0.853 217 P CB -0.401 31.347 31.700 0.081 0.000 0.788 218 F N 0.990 120.879 119.950 -0.102 0.000 2.095 218 F HA -0.241 4.286 4.527 0.000 0.000 0.298 218 F C 2.340 178.069 175.800 -0.117 0.000 1.104 218 F CA 2.049 60.002 58.000 -0.078 0.000 1.232 218 F CB -0.658 38.320 39.000 -0.038 0.000 0.987 218 F HN -0.057 nan 8.300 nan 0.000 0.475 219 S N -0.276 115.475 115.700 0.084 0.000 2.399 219 S HA -0.263 4.207 4.470 0.001 0.000 0.231 219 S C 2.064 176.535 174.600 -0.216 0.000 1.022 219 S CA 1.350 59.532 58.200 -0.029 0.000 0.983 219 S CB -1.150 62.033 63.200 -0.028 0.000 0.803 219 S HN 0.680 nan 8.310 nan 0.000 0.480 220 N N 1.417 119.884 118.700 -0.388 0.000 2.142 220 N HA -0.154 4.587 4.740 0.001 0.000 0.186 220 N C 1.063 176.458 175.510 -0.191 0.000 1.023 220 N CA 1.589 54.450 53.050 -0.316 0.000 0.852 220 N CB -0.356 37.898 38.487 -0.387 0.000 0.998 220 N HN 0.314 nan 8.380 nan 0.000 0.424 221 D N 0.892 121.154 120.400 -0.229 0.000 2.144 221 D HA -0.092 4.549 4.640 0.001 0.000 0.199 221 D C 1.095 177.260 176.300 -0.225 0.000 0.984 221 D CA 0.240 54.110 54.000 -0.217 0.000 0.834 221 D CB -0.330 40.301 40.800 -0.280 0.000 0.955 221 D HN 0.232 nan 8.370 nan 0.000 0.465 225 E N 1.306 121.505 120.200 -0.002 0.000 2.106 225 E HA -0.043 4.307 4.350 0.001 0.000 0.192 225 E C 1.983 178.609 176.600 0.043 0.000 0.984 225 E CA 1.411 57.808 56.400 -0.006 0.000 0.806 225 E CB 0.163 29.845 29.700 -0.030 0.000 0.750 225 E HN 0.494 nan 8.360 nan 0.000 0.458 226 A N 1.502 124.394 122.820 0.119 0.000 1.898 226 A HA -0.185 4.136 4.320 0.001 0.000 0.216 226 A C 2.215 179.825 177.584 0.043 0.000 1.181 226 A CA 1.552 53.735 52.037 0.243 0.000 0.620 226 A CB -0.473 18.707 19.000 0.301 0.000 0.819 226 A HN 0.122 nan 8.150 nan 0.000 0.442 227 R N -0.221 120.216 120.500 -0.105 0.000 2.073 227 R HA -0.187 4.153 4.340 0.001 0.000 0.234 227 R C 1.269 177.442 176.300 -0.212 0.000 1.134 227 R CA 2.015 57.886 56.100 -0.382 0.000 0.952 227 R CB -0.469 29.738 30.300 -0.155 0.000 0.850 227 R HN 0.420 nan 8.270 nan 0.000 0.433 228 D N -0.035 120.303 120.400 -0.104 0.000 2.144 228 D HA -0.168 4.472 4.640 0.001 0.000 0.199 228 D C 1.947 178.185 176.300 -0.103 0.000 0.984 228 D CA 1.000 54.946 54.000 -0.090 0.000 0.834 228 D CB -0.243 40.520 40.800 -0.063 0.000 0.955 228 D HN 0.297 nan 8.370 nan 0.000 0.465 229 R N 0.355 120.791 120.500 -0.106 0.000 2.092 229 R HA -0.013 4.327 4.340 0.001 0.000 0.231 229 R C 2.313 178.506 176.300 -0.178 0.000 1.119 229 R CA 0.679 56.677 56.100 -0.169 0.000 0.970 229 R CB -0.150 29.985 30.300 -0.275 0.000 0.864 229 R HN 0.147 nan 8.270 nan 0.000 0.440 230 I N 0.484 120.974 120.570 -0.133 0.000 2.252 230 I HA -0.230 3.940 4.170 0.001 0.000 0.245 230 I C 2.328 178.377 176.117 -0.115 0.000 1.102 230 I CA 0.858 62.089 61.300 -0.115 0.000 1.385 230 I CB -0.227 37.682 38.000 -0.151 0.000 1.064 230 I HN 0.110 nan 8.210 nan 0.000 0.414 231 R N 0.934 121.359 120.500 -0.125 0.000 2.120 231 R HA -0.086 4.254 4.340 0.001 0.000 0.234 231 R C 2.261 178.524 176.300 -0.062 0.000 1.123 231 R CA 1.524 57.572 56.100 -0.086 0.000 0.975 231 R CB -0.780 29.463 30.300 -0.094 0.000 0.866 231 R HN 0.386 nan 8.270 nan 0.000 0.446 232 A N 0.961 123.734 122.820 -0.079 0.000 1.968 232 A HA -0.077 4.244 4.320 0.001 0.000 0.217 232 A C 1.884 179.432 177.584 -0.061 0.000 1.169 232 A CA 0.909 52.905 52.037 -0.068 0.000 0.638 232 A CB -0.039 18.912 19.000 -0.082 0.000 0.812 232 A HN 0.114 nan 8.150 nan 0.000 0.446 233 E N -0.393 119.758 120.200 -0.081 0.000 2.158 233 E HA 0.057 4.407 4.350 0.001 0.000 0.191 233 E C 0.183 176.763 176.600 -0.035 0.000 0.982 233 E CA 0.659 57.014 56.400 -0.074 0.000 0.823 233 E CB -0.010 29.622 29.700 -0.114 0.000 0.766 233 E HN 0.573 nan 8.360 nan 0.000 0.468 234 L N 2.334 123.547 121.223 -0.016 0.000 2.637 234 L HA 0.210 4.550 4.340 0.001 0.000 0.241 234 L C -1.711 175.255 176.870 0.159 0.000 1.398 234 L CA -1.110 53.781 54.840 0.085 0.000 0.895 234 L CB 1.389 43.407 42.059 -0.068 0.000 1.183 234 L HN -0.113 nan 8.230 nan 0.000 0.497 235 P HA -0.149 nan 4.420 nan 0.000 0.218 235 P C 0.268 177.600 177.300 0.053 0.000 1.149 235 P CA 1.180 64.310 63.100 0.050 0.000 0.817 235 P CB 0.324 32.033 31.700 0.015 0.000 0.785 236 D N -1.280 119.165 120.400 0.075 0.000 2.325 236 D HA 0.143 4.783 4.640 0.001 0.000 0.234 236 D C -0.229 175.932 176.300 -0.231 0.000 1.122 236 D CA 0.392 54.345 54.000 -0.078 0.000 0.850 236 D CB -0.647 40.064 40.800 -0.148 0.000 0.921 236 D HN 0.175 nan 8.370 nan 0.000 0.513 237 F N -0.002 119.935 119.950 -0.022 0.000 2.520 237 F HA 0.323 4.851 4.527 0.000 0.000 0.322 237 F C 0.633 176.420 175.800 -0.022 0.000 1.103 237 F CA -1.058 56.941 58.000 -0.002 0.000 0.926 237 F CB 1.748 40.754 39.000 0.010 0.000 1.154 237 F HN -0.393 nan 8.300 nan 0.000 0.453 238 T N 4.605 119.252 114.554 0.155 0.000 2.779 238 T HA 0.282 4.632 4.350 0.001 0.000 0.296 238 T C -0.591 174.129 174.700 0.034 0.000 0.938 238 T CA -0.123 61.975 62.100 -0.004 0.000 1.119 238 T CB 0.323 69.179 68.868 -0.020 0.000 0.891 238 T HN 0.299 nan 8.240 nan 0.000 0.526 239 L N 5.729 126.905 121.223 -0.079 0.000 2.264 239 L HA 0.471 4.811 4.340 0.001 0.000 0.289 239 L C -1.238 175.644 176.870 0.019 0.000 1.044 239 L CA -0.492 54.371 54.840 0.039 0.000 0.807 239 L CB 0.059 42.105 42.059 -0.022 0.000 1.192 239 L HN 0.526 nan 8.230 nan 0.000 0.425 240 Y N 3.325 123.761 120.300 0.226 0.000 2.419 240 Y HA 0.528 5.079 4.550 0.000 0.000 0.328 240 Y C 0.070 176.141 175.900 0.284 0.000 1.162 240 Y CA -0.669 57.586 58.100 0.258 0.000 1.174 240 Y CB 1.147 39.756 38.460 0.250 0.000 1.228 240 Y HN 0.439 nan 8.280 nan 0.000 0.473 241 K N 2.737 123.360 120.400 0.370 0.000 2.334 241 K HA 0.358 4.679 4.320 0.001 0.000 0.265 241 K C -0.097 176.568 176.600 0.109 0.000 1.039 241 K CA -0.050 56.356 56.287 0.199 0.000 0.920 241 K CB 0.012 32.600 32.500 0.147 0.000 1.160 241 K HN 0.607 nan 8.250 nan 0.000 0.451 242 I N 1.001 121.590 120.570 0.032 0.000 2.296 242 I HA -0.033 4.137 4.170 0.001 0.000 0.242 242 I C 0.865 176.951 176.117 -0.053 0.000 1.087 242 I CA 0.944 62.245 61.300 0.002 0.000 1.393 242 I CB -0.788 37.212 38.000 0.001 0.000 1.093 242 I HN 0.738 nan 8.210 nan 0.000 0.421 243 S N 0.312 115.944 115.700 -0.115 0.000 2.720 243 S HA 0.455 4.926 4.470 0.001 0.000 0.287 243 S C -2.250 172.254 174.600 -0.161 0.000 1.168 243 S CA -0.888 57.247 58.200 -0.107 0.000 0.832 243 S CB 1.607 64.753 63.200 -0.088 0.000 1.166 243 S HN -0.090 nan 8.310 nan 0.000 0.493 244 P HA -0.010 nan 4.420 nan 0.000 0.228 244 P C 0.942 178.143 177.300 -0.164 0.000 1.151 244 P CA 1.575 64.614 63.100 -0.102 0.000 0.770 244 P CB -0.360 31.327 31.700 -0.021 0.000 0.786 245 T N -5.157 109.281 114.554 -0.193 0.000 3.058 245 T HA 0.294 4.644 4.350 0.001 0.000 0.278 245 T C 0.610 175.143 174.700 -0.279 0.000 0.974 245 T CA -0.464 61.517 62.100 -0.199 0.000 0.893 245 T CB 0.206 69.015 68.868 -0.100 0.000 1.138 245 T HN -0.001 nan 8.240 nan 0.000 0.529 246 R N 0.204 120.489 120.500 -0.358 0.000 2.599 246 R HA 0.718 5.058 4.340 0.001 0.000 0.295 246 R C -1.639 174.397 176.300 -0.440 0.000 0.963 246 R CA -0.659 55.267 56.100 -0.291 0.000 0.883 246 R CB 1.554 31.782 30.300 -0.118 0.000 1.171 246 R HN 0.126 nan 8.270 nan 0.000 0.450 247 F N -0.219 119.757 119.950 0.042 0.000 2.538 247 F HA 0.686 5.214 4.527 0.001 0.000 0.325 247 F C 0.839 176.704 175.800 0.109 0.000 1.066 247 F CA -0.719 57.331 58.000 0.084 0.000 0.946 247 F CB 2.334 41.377 39.000 0.072 0.000 1.199 247 F HN 0.553 nan 8.300 nan 0.000 0.473 248 G N 1.593 110.621 108.800 0.380 0.000 2.524 248 G HA2 0.748 4.708 3.960 0.001 0.000 0.310 248 G HA3 0.748 4.708 3.960 0.001 0.000 0.310 248 G C -1.902 173.206 174.900 0.348 0.000 1.279 248 G CA -0.710 44.564 45.100 0.290 0.000 0.974 248 G HN 0.544 nan 8.290 nan 0.000 0.484 249 L N 1.022 122.383 121.223 0.231 0.000 2.381 249 L HA 0.567 4.907 4.340 0.001 0.000 0.268 249 L C -0.742 176.236 176.870 0.179 0.000 0.997 249 L CA -0.830 54.160 54.840 0.250 0.000 0.818 249 L CB 2.632 44.753 42.059 0.103 0.000 1.310 249 L HN 0.347 nan 8.230 nan 0.000 0.416 250 L N 3.783 125.161 121.223 0.257 0.000 2.294 250 L HA 0.509 4.849 4.340 0.001 0.000 0.283 250 L C -1.431 175.549 176.870 0.184 0.000 1.015 250 L CA -0.709 54.211 54.840 0.133 0.000 0.831 250 L CB 1.274 43.398 42.059 0.109 0.000 1.217 250 L HN 0.466 nan 8.230 nan 0.000 0.420 251 L N 7.811 129.103 121.223 0.115 0.000 2.262 251 L HA 0.526 4.866 4.340 0.001 0.000 0.288 251 L C -2.096 174.802 176.870 0.048 0.000 1.035 251 L CA -1.493 53.430 54.840 0.139 0.000 0.820 251 L CB 1.045 43.180 42.059 0.127 0.000 1.204 251 L HN 0.419 nan 8.230 nan 0.000 0.424 252 P HA 0.097 nan 4.420 nan 0.000 0.269 252 P C 0.669 177.966 177.300 -0.005 0.000 1.217 252 P CA -0.299 62.802 63.100 0.001 0.000 0.783 252 P CB 0.628 32.323 31.700 -0.007 0.000 0.898 253 R N 1.289 121.780 120.500 -0.015 0.000 2.119 253 R HA -0.291 4.049 4.340 0.001 0.000 0.246 253 R C 1.755 178.050 176.300 -0.008 0.000 1.146 253 R CA 2.055 58.147 56.100 -0.015 0.000 0.962 253 R CB -0.404 29.886 30.300 -0.017 0.000 0.863 253 R HN 0.456 nan 8.270 nan 0.000 0.442 254 Q N 0.235 120.030 119.800 -0.009 0.000 2.181 254 Q HA -0.197 4.143 4.340 0.001 0.000 0.205 254 Q C 1.179 177.177 176.000 -0.003 0.000 0.980 254 Q CA 1.871 57.669 55.803 -0.009 0.000 0.862 254 Q CB -0.013 28.716 28.738 -0.015 0.000 0.905 254 Q HN 0.644 nan 8.270 nan 0.000 0.429 255 Q N -0.658 119.145 119.800 0.005 0.000 2.175 255 Q HA 0.178 4.519 4.340 0.001 0.000 0.225 255 Q C 0.863 176.884 176.000 0.035 0.000 0.837 255 Q CA -0.178 55.640 55.803 0.025 0.000 1.032 255 Q CB 0.281 29.042 28.738 0.039 0.000 1.137 255 Q HN 0.364 nan 8.270 nan 0.000 0.483 256 Q N 1.538 121.346 119.800 0.014 0.000 2.291 256 Q HA -0.178 4.163 4.340 0.001 0.000 0.205 256 Q C 1.531 177.528 176.000 -0.006 0.000 0.970 256 Q CA 1.588 57.392 55.803 0.002 0.000 0.876 256 Q CB 0.079 28.813 28.738 -0.008 0.000 0.935 256 Q HN 0.678 nan 8.270 nan 0.000 0.455 257 E N 0.611 120.812 120.200 0.001 0.000 2.472 257 E HA -0.168 4.182 4.350 0.001 0.000 0.200 257 E C 0.730 177.324 176.600 -0.011 0.000 1.046 257 E CA 0.739 57.137 56.400 -0.003 0.000 0.871 257 E CB 0.066 29.767 29.700 0.003 0.000 0.806 257 E HN 0.408 nan 8.360 nan 0.000 0.533 258 E N 0.587 120.786 120.200 -0.002 0.000 2.474 258 E HA 0.033 4.384 4.350 0.001 0.000 0.195 258 E C 1.183 177.738 176.600 -0.076 0.000 1.039 258 E CA 0.242 56.638 56.400 -0.007 0.000 0.881 258 E CB 0.388 30.131 29.700 0.072 0.000 0.970 258 E HN 0.217 nan 8.360 nan 0.000 0.486 259 T N 1.793 116.288 114.554 -0.098 0.000 2.570 259 T HA -0.240 4.111 4.350 0.001 0.000 0.266 259 T C 1.540 176.020 174.700 -0.365 0.000 1.071 259 T CA 1.809 63.795 62.100 -0.190 0.000 1.172 259 T CB -0.214 68.558 68.868 -0.161 0.000 0.864 259 T HN 0.172 nan 8.240 nan 0.000 0.421 260 E N 0.897 120.859 120.200 -0.398 0.000 2.153 260 E HA -0.046 4.305 4.350 0.001 0.000 0.194 260 E C 2.551 178.863 176.600 -0.479 0.000 0.988 260 E CA 1.024 57.026 56.400 -0.663 0.000 0.811 260 E CB -0.284 29.216 29.700 -0.333 0.000 0.746 260 E HN 0.314 nan 8.360 nan 0.000 0.466 261 S N -0.226 115.326 115.700 -0.247 0.000 2.383 261 S HA -0.102 4.368 4.470 0.001 0.000 0.227 261 S C 2.082 176.575 174.600 -0.178 0.000 1.026 261 S CA 0.855 58.964 58.200 -0.152 0.000 0.981 261 S CB -0.132 63.023 63.200 -0.076 0.000 0.818 261 S HN 0.064 nan 8.310 nan 0.000 0.472 262 V N 0.994 120.770 119.914 -0.229 0.000 2.358 262 V HA -0.213 3.907 4.120 0.001 0.000 0.246 262 V C 2.461 178.409 176.094 -0.242 0.000 1.047 262 V CA 1.413 63.552 62.300 -0.268 0.000 1.035 262 V CB -0.854 30.753 31.823 -0.359 0.000 0.658 262 V HN 0.574 nan 8.190 nan 0.000 0.452 263 C N -0.287 118.811 119.300 -0.335 0.000 2.432 263 C HA -0.120 4.340 4.460 0.001 0.000 0.277 263 C C 2.650 177.584 174.990 -0.094 0.000 1.249 263 C CA 0.868 59.719 59.018 -0.279 0.000 1.725 263 C CB -1.102 26.241 27.740 -0.662 0.000 2.028 263 C HN 0.520 nan 8.230 nan 0.000 0.477 264 L N 0.074 121.218 121.223 -0.130 0.000 2.083 264 L HA -0.161 4.179 4.340 0.001 0.000 0.209 264 L C 2.796 179.683 176.870 0.028 0.000 1.083 264 L CA 1.425 56.296 54.840 0.052 0.000 0.752 264 L CB -0.528 41.563 42.059 0.053 0.000 0.899 264 L HN 0.237 nan 8.230 nan 0.000 0.433 265 R N -0.143 120.338 120.500 -0.033 0.000 2.096 265 R HA -0.093 4.247 4.340 0.001 0.000 0.235 265 R C 2.209 178.497 176.300 -0.019 0.000 1.127 265 R CA 1.236 57.314 56.100 -0.037 0.000 0.968 265 R CB -0.389 29.867 30.300 -0.074 0.000 0.861 265 R HN 0.251 nan 8.270 nan 0.000 0.440 266 L N -0.225 121.003 121.223 0.008 0.000 2.056 266 L HA -0.143 4.197 4.340 0.001 0.000 0.207 266 L C 2.086 179.081 176.870 0.209 0.000 1.078 266 L CA 1.061 55.968 54.840 0.112 0.000 0.749 266 L CB -0.407 41.730 42.059 0.130 0.000 0.901 266 L HN 0.190 nan 8.230 nan 0.000 0.433 267 L N -0.475 120.850 121.223 0.169 0.000 2.046 267 L HA -0.220 4.120 4.340 0.001 0.000 0.208 267 L C 2.836 179.787 176.870 0.136 0.000 1.077 267 L CA 1.005 55.958 54.840 0.188 0.000 0.747 267 L CB -0.493 41.679 42.059 0.189 0.000 0.896 267 L HN 0.241 nan 8.230 nan 0.000 0.432 268 R N 0.968 121.514 120.500 0.076 0.000 2.081 268 R HA -0.118 4.223 4.340 0.001 0.000 0.235 268 R C 2.150 178.432 176.300 -0.029 0.000 1.131 268 R CA 1.774 57.890 56.100 0.028 0.000 0.960 268 R CB -0.811 29.494 30.300 0.009 0.000 0.856 268 R HN 0.293 nan 8.270 nan 0.000 0.436 269 A N -0.761 122.003 122.820 -0.093 0.000 1.972 269 A HA -0.069 4.251 4.320 0.001 0.000 0.219 269 A C 1.429 178.744 177.584 -0.447 0.000 1.169 269 A CA 1.266 53.122 52.037 -0.300 0.000 0.635 269 A CB -0.533 18.204 19.000 -0.437 0.000 0.810 269 A HN 0.373 nan 8.150 nan 0.000 0.446 270 F N 0.151 120.107 119.950 0.010 0.000 2.639 270 F HA 0.210 4.737 4.527 0.001 0.000 0.300 270 F C 1.690 177.504 175.800 0.023 0.000 1.109 270 F CA -0.106 57.905 58.000 0.018 0.000 1.335 270 F CB 0.078 39.096 39.000 0.029 0.000 1.014 270 F HN 0.311 nan 8.300 nan 0.000 0.537 271 E N -0.032 120.231 120.200 0.105 0.000 2.152 271 E HA -0.068 4.282 4.350 0.001 0.000 0.192 271 E C 1.000 177.639 176.600 0.064 0.000 0.983 271 E CA 0.777 57.227 56.400 0.083 0.000 0.818 271 E CB 0.033 29.762 29.700 0.049 0.000 0.758 271 E HN 0.281 nan 8.360 nan 0.000 0.467 272 S N 1.591 117.311 115.700 0.033 0.000 2.562 272 S HA 0.322 4.793 4.470 0.001 0.000 0.275 272 S C -2.519 172.115 174.600 0.057 0.000 1.281 272 S CA -1.767 56.448 58.200 0.026 0.000 1.045 272 S CB 1.309 64.502 63.200 -0.011 0.000 0.962 272 S HN -0.238 nan 8.310 nan 0.000 0.503 273 P HA 0.142 nan 4.420 nan 0.000 0.268 273 P C -0.916 176.434 177.300 0.083 0.000 1.208 273 P CA -0.419 62.732 63.100 0.085 0.000 0.777 273 P CB 0.343 32.084 31.700 0.068 0.000 0.875 274 V N 3.688 123.672 119.914 0.118 0.000 2.406 274 V HA 0.125 4.245 4.120 0.001 0.000 0.272 274 V C 0.298 176.430 176.094 0.062 0.000 1.043 274 V CA -0.282 62.078 62.300 0.101 0.000 0.915 274 V CB 1.231 33.151 31.823 0.161 0.000 0.988 274 V HN 0.214 nan 8.190 nan 0.000 0.466 275 V N 5.293 125.224 119.914 0.028 0.000 2.394 275 V HA 0.492 4.612 4.120 0.001 0.000 0.282 275 V C 0.062 176.141 176.094 -0.026 0.000 1.031 275 V CA -0.382 61.931 62.300 0.021 0.000 0.881 275 V CB 1.233 33.068 31.823 0.019 0.000 0.982 275 V HN 1.114 nan 8.190 nan 0.000 0.451 276 C N 3.469 122.735 119.300 -0.057 0.000 2.686 276 C HA 0.729 5.190 4.460 0.001 0.000 0.318 276 C C 0.277 175.199 174.990 -0.113 0.000 1.160 276 C CA -1.130 57.786 59.018 -0.171 0.000 1.396 276 C CB 1.418 28.929 27.740 -0.381 0.000 1.924 276 C HN 0.975 nan 8.230 nan 0.000 0.471 277 R N 1.988 122.452 120.500 -0.061 0.000 3.525 277 R HA -0.163 4.177 4.340 0.001 0.000 0.276 277 R C 1.281 177.649 176.300 0.113 0.000 1.116 277 R CA 1.119 57.246 56.100 0.045 0.000 0.745 277 R CB -1.989 28.381 30.300 0.118 0.000 1.185 277 R HN 2.444 nan 8.270 nan 0.000 0.454 278 G N -0.708 108.135 108.800 0.072 0.000 2.184 278 G HA2 -0.329 3.631 3.960 0.001 0.000 0.264 278 G HA3 -0.329 3.631 3.960 0.001 0.000 0.264 278 G C 0.120 175.081 174.900 0.102 0.000 0.975 278 G CA 0.507 45.652 45.100 0.075 0.000 0.642 278 G HN 0.307 nan 8.290 nan 0.000 0.536 279 I N 2.873 123.546 120.570 0.171 0.000 2.362 279 I HA 0.449 4.619 4.170 0.001 0.000 0.289 279 I C -1.889 174.335 176.117 0.178 0.000 0.994 279 I CA -2.799 58.614 61.300 0.188 0.000 1.158 279 I CB 2.036 40.201 38.000 0.274 0.000 1.315 279 I HN -0.112 nan 8.210 nan 0.000 0.451 280 P HA 0.398 nan 4.420 nan 0.000 0.285 280 P C -0.928 176.443 177.300 0.119 0.000 1.259 280 P CA -0.291 62.870 63.100 0.100 0.000 0.794 280 P CB 1.236 32.977 31.700 0.067 0.000 0.940 281 I N 2.495 123.141 120.570 0.126 0.000 2.439 281 I HA 0.312 4.482 4.170 0.001 0.000 0.285 281 I C 0.314 176.497 176.117 0.110 0.000 1.021 281 I CA -0.833 60.544 61.300 0.128 0.000 1.091 281 I CB 1.738 39.840 38.000 0.169 0.000 1.242 281 I HN 0.108 nan 8.210 nan 0.000 0.439 282 K N 5.401 125.855 120.400 0.090 0.000 2.310 282 K HA 0.701 5.021 4.320 0.001 0.000 0.290 282 K C -0.451 176.200 176.600 0.085 0.000 1.077 282 K CA -0.037 56.305 56.287 0.091 0.000 0.922 282 K CB 0.630 33.171 32.500 0.069 0.000 1.057 282 K HN 0.703 nan 8.250 nan 0.000 0.479 283 A N 5.041 127.925 122.820 0.107 0.000 2.276 283 A HA 0.389 4.710 4.320 0.001 0.000 0.316 283 A C -0.816 176.793 177.584 0.042 0.000 1.229 283 A CA -0.851 51.214 52.037 0.046 0.000 0.851 283 A CB 0.335 19.324 19.000 -0.017 0.000 1.165 283 A HN 0.803 nan 8.150 nan 0.000 0.513 284 N N 2.548 121.256 118.700 0.014 0.000 2.801 284 N HA 0.253 4.993 4.740 0.001 0.000 0.235 284 N C 0.002 175.505 175.510 -0.013 0.000 1.069 284 N CA -0.203 52.861 53.050 0.024 0.000 0.946 284 N CB 1.370 39.872 38.487 0.025 0.000 1.212 284 N HN 0.578 nan 8.380 nan 0.000 0.509 285 V N -0.428 119.461 119.914 -0.042 0.000 2.540 285 V HA 0.447 4.567 4.120 0.001 0.000 0.297 285 V C 0.962 177.058 176.094 0.003 0.000 1.024 285 V CA -0.684 61.566 62.300 -0.085 0.000 1.105 285 V CB 0.222 31.941 31.823 -0.173 0.000 0.938 285 V HN 0.432 nan 8.190 nan 0.000 0.482 286 G N 5.378 114.181 108.800 0.004 0.000 2.322 286 G HA2 0.608 4.569 3.960 0.001 0.000 0.309 286 G HA3 0.608 4.569 3.960 0.001 0.000 0.309 286 G C -0.763 174.177 174.900 0.067 0.000 1.121 286 G CA -0.910 44.215 45.100 0.041 0.000 0.886 286 G HN 0.852 nan 8.290 nan 0.000 0.447 287 L N 2.626 123.919 121.223 0.117 0.000 2.305 287 L HA 0.586 4.927 4.340 0.001 0.000 0.284 287 L C 0.728 177.699 176.870 0.168 0.000 1.013 287 L CA -0.825 54.102 54.840 0.145 0.000 0.819 287 L CB 2.035 44.213 42.059 0.198 0.000 1.227 287 L HN 0.589 nan 8.230 nan 0.000 0.417 288 G N 2.654 111.532 108.800 0.130 0.000 2.356 288 G HA2 0.596 4.556 3.960 0.001 0.000 0.322 288 G HA3 0.596 4.556 3.960 0.001 0.000 0.322 288 G C -0.947 174.027 174.900 0.125 0.000 1.125 288 G CA -0.344 44.838 45.100 0.137 0.000 0.885 288 G HN 0.284 nan 8.290 nan 0.000 0.467 289 V N 2.837 122.838 119.914 0.146 0.000 2.444 289 V HA 0.482 4.602 4.120 0.001 0.000 0.294 289 V C -0.759 175.400 176.094 0.108 0.000 1.022 289 V CA -0.724 61.636 62.300 0.099 0.000 0.850 289 V CB 1.508 33.395 31.823 0.107 0.000 0.992 289 V HN 0.634 nan 8.190 nan 0.000 0.426 290 L N 8.847 130.097 121.223 0.046 0.000 2.427 290 L HA 0.693 5.033 4.340 0.001 0.000 0.264 290 L C -2.801 174.042 176.870 -0.044 0.000 0.989 290 L CA -1.679 53.179 54.840 0.030 0.000 0.865 290 L CB 2.018 44.064 42.059 -0.022 0.000 1.209 290 L HN 0.368 nan 8.230 nan 0.000 0.430 291 P HA 0.386 nan 4.420 nan 0.000 0.280 291 P C -1.095 176.170 177.300 -0.059 0.000 1.244 291 P CA -0.024 63.059 63.100 -0.029 0.000 0.784 291 P CB 0.960 32.670 31.700 0.017 0.000 0.913 292 L N 2.050 123.197 121.223 -0.126 0.000 2.354 292 L HA 0.834 5.174 4.340 0.001 0.000 0.269 292 L C -0.092 176.722 176.870 -0.093 0.000 1.005 292 L CA -0.955 53.793 54.840 -0.152 0.000 0.819 292 L CB 2.153 44.015 42.059 -0.328 0.000 1.311 292 L HN 0.310 nan 8.230 nan 0.000 0.423 293 A N 0.507 123.292 122.820 -0.058 0.000 2.371 293 A HA 0.371 4.691 4.320 0.001 0.000 0.311 293 A C -0.061 177.508 177.584 -0.025 0.000 1.068 293 A CA -0.454 51.564 52.037 -0.032 0.000 0.744 293 A CB 1.494 20.490 19.000 -0.007 0.000 1.239 293 A HN 0.824 nan 8.150 nan 0.000 0.435 294 D N 1.372 121.759 120.400 -0.022 0.000 2.183 294 D HA -0.165 4.476 4.640 0.001 0.000 0.203 294 D C 1.498 177.798 176.300 0.000 0.000 0.969 294 D CA 1.763 55.756 54.000 -0.012 0.000 0.842 294 D CB 0.198 40.991 40.800 -0.012 0.000 0.957 294 D HN 0.679 nan 8.370 nan 0.000 0.484 295 D N -0.412 119.989 120.400 0.001 0.000 2.190 295 D HA -0.176 4.464 4.640 0.001 0.000 0.200 295 D C 1.237 177.545 176.300 0.013 0.000 0.992 295 D CA 1.738 55.742 54.000 0.007 0.000 0.854 295 D CB -0.722 40.081 40.800 0.007 0.000 0.936 295 D HN 0.345 nan 8.370 nan 0.000 0.462 296 T N -1.856 112.708 114.554 0.017 0.000 3.214 296 T HA 0.376 4.727 4.350 0.001 0.000 0.264 296 T C 1.226 175.943 174.700 0.029 0.000 1.012 296 T CA -0.510 61.605 62.100 0.025 0.000 0.901 296 T CB -0.525 68.363 68.868 0.034 0.000 1.070 296 T HN 0.228 nan 8.240 nan 0.000 0.561 297 L N 0.912 122.149 121.223 0.024 0.000 3.737 297 L HA -0.228 4.112 4.340 0.001 0.000 0.418 297 L C 0.533 177.431 176.870 0.047 0.000 1.216 297 L CA 0.136 54.994 54.840 0.030 0.000 0.915 297 L CB -1.705 40.373 42.059 0.031 0.000 1.834 297 L HN 0.272 nan 8.230 nan 0.000 0.943 298 D N 0.503 120.926 120.400 0.037 0.000 2.182 298 D HA -0.128 4.513 4.640 0.001 0.000 0.201 298 D C 1.943 178.319 176.300 0.127 0.000 0.986 298 D CA 1.581 55.615 54.000 0.056 0.000 0.847 298 D CB -0.026 40.761 40.800 -0.021 0.000 0.942 298 D HN 0.634 nan 8.370 nan 0.000 0.467 299 G N 0.197 109.045 108.800 0.080 0.000 2.471 299 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 299 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 299 G C 1.112 176.123 174.900 0.185 0.000 1.125 299 G CA 0.485 45.675 45.100 0.150 0.000 0.775 299 G HN 0.143 nan 8.290 nan 0.000 0.548 300 D N -0.231 120.241 120.400 0.120 0.000 2.348 300 D HA 0.106 4.747 4.640 0.001 0.000 0.211 300 D C 1.356 177.699 176.300 0.072 0.000 0.998 300 D CA 0.239 54.286 54.000 0.079 0.000 0.873 300 D CB 0.290 41.119 40.800 0.048 0.000 0.925 300 D HN 0.371 nan 8.370 nan 0.000 0.524 301 Q N 0.224 120.097 119.800 0.121 0.000 2.221 301 Q HA 0.178 4.518 4.340 0.001 0.000 0.242 301 Q C -0.361 175.652 176.000 0.023 0.000 0.940 301 Q CA -0.565 55.288 55.803 0.083 0.000 0.896 301 Q CB 1.202 30.004 28.738 0.107 0.000 1.226 301 Q HN -0.132 nan 8.270 nan 0.000 0.463 302 D N 1.974 122.331 120.400 -0.072 0.000 2.551 302 D HA -0.006 4.634 4.640 0.001 0.000 0.223 302 D C 0.379 176.549 176.300 -0.217 0.000 1.144 302 D CA -0.144 53.718 54.000 -0.229 0.000 1.025 302 D CB 0.010 40.708 40.800 -0.170 0.000 1.085 302 D HN 0.640 nan 8.370 nan 0.000 0.506 303 W N 2.386 123.631 121.300 -0.091 0.000 2.678 303 W HA -0.073 4.588 4.660 0.001 0.000 0.256 303 W C 1.098 177.536 176.519 -0.136 0.000 1.280 303 W CA -0.401 56.862 57.345 -0.137 0.000 1.345 303 W CB -0.694 28.686 29.460 -0.133 0.000 1.118 303 W HN 0.180 nan 8.180 nan 0.000 0.629 304 L N 2.570 123.425 121.223 -0.613 0.000 2.013 304 L HA -0.230 4.110 4.340 0.001 0.000 0.212 304 L C 3.050 179.845 176.870 -0.125 0.000 1.073 304 L CA 2.554 57.133 54.840 -0.434 0.000 0.753 304 L CB -1.019 40.678 42.059 -0.604 0.000 0.890 304 L HN 0.010 nan 8.230 nan 0.000 0.432 305 R N -0.773 119.643 120.500 -0.140 0.000 2.139 305 R HA -0.185 4.156 4.340 0.001 0.000 0.243 305 R C 2.208 178.485 176.300 -0.039 0.000 1.145 305 R CA 1.875 57.929 56.100 -0.075 0.000 0.976 305 R CB -0.355 29.901 30.300 -0.073 0.000 0.866 305 R HN 0.503 nan 8.270 nan 0.000 0.449 306 L N -0.373 120.812 121.223 -0.063 0.000 2.056 306 L HA -0.114 4.226 4.340 0.001 0.000 0.207 306 L C 2.493 179.344 176.870 -0.032 0.000 1.078 306 L CA 0.837 55.596 54.840 -0.134 0.000 0.749 306 L CB -0.505 41.273 42.059 -0.467 0.000 0.901 306 L HN 0.111 nan 8.230 nan 0.000 0.433 307 V N -0.623 119.320 119.914 0.048 0.000 2.667 307 V HA -0.143 3.977 4.120 0.001 0.000 0.252 307 V C 2.288 178.434 176.094 0.086 0.000 1.065 307 V CA 1.082 63.442 62.300 0.100 0.000 1.083 307 V CB 0.472 32.401 31.823 0.177 0.000 0.692 307 V HN 0.184 nan 8.190 nan 0.000 0.468 308 V N -0.295 119.653 119.914 0.057 0.000 2.379 308 V HA -0.163 3.958 4.120 0.001 0.000 0.245 308 V C 2.624 178.742 176.094 0.040 0.000 1.044 308 V CA 2.255 64.577 62.300 0.036 0.000 1.036 308 V CB -0.489 31.335 31.823 0.002 0.000 0.664 308 V HN 0.583 nan 8.190 nan 0.000 0.453 309 S N 0.262 115.988 115.700 0.043 0.000 2.402 309 S HA -0.116 4.354 4.470 0.001 0.000 0.229 309 S C 2.201 176.849 174.600 0.079 0.000 1.021 309 S CA 1.295 59.528 58.200 0.056 0.000 0.974 309 S CB -0.373 62.867 63.200 0.066 0.000 0.800 309 S HN 0.640 nan 8.310 nan 0.000 0.484 310 A N 1.553 124.435 122.820 0.103 0.000 1.898 310 A HA 0.154 4.474 4.320 0.001 0.000 0.216 310 A C 2.343 179.987 177.584 0.100 0.000 1.181 310 A CA 1.576 53.687 52.037 0.124 0.000 0.620 310 A CB -1.006 18.091 19.000 0.162 0.000 0.819 310 A HN 0.503 nan 8.150 nan 0.000 0.442 311 A N -0.008 122.863 122.820 0.086 0.000 1.933 311 A HA -0.180 4.141 4.320 0.001 0.000 0.218 311 A C 1.762 179.378 177.584 0.054 0.000 1.175 311 A CA 1.820 53.902 52.037 0.074 0.000 0.628 311 A CB -0.505 18.531 19.000 0.060 0.000 0.814 311 A HN 0.468 nan 8.150 nan 0.000 0.444 312 D N -0.426 120.001 120.400 0.044 0.000 2.144 312 D HA -0.120 4.520 4.640 0.001 0.000 0.200 312 D C 1.520 177.840 176.300 0.033 0.000 0.978 312 D CA 1.519 55.538 54.000 0.031 0.000 0.833 312 D CB -0.353 40.462 40.800 0.025 0.000 0.961 312 D HN 0.507 nan 8.370 nan 0.000 0.470 313 D N 0.518 120.945 120.400 0.044 0.000 2.144 313 D HA -0.077 4.564 4.640 0.001 0.000 0.199 313 D C 1.966 178.284 176.300 0.029 0.000 0.984 313 D CA 1.340 55.363 54.000 0.038 0.000 0.834 313 D CB 0.007 40.839 40.800 0.053 0.000 0.955 313 D HN 0.069 nan 8.370 nan 0.000 0.465 314 A N 0.335 123.180 122.820 0.042 0.000 1.902 314 A HA -0.170 4.150 4.320 0.001 0.000 0.217 314 A C 2.270 179.865 177.584 0.018 0.000 1.181 314 A CA 1.672 53.727 52.037 0.031 0.000 0.623 314 A CB -0.623 18.419 19.000 0.071 0.000 0.818 314 A HN 0.254 nan 8.150 nan 0.000 0.443 315 R N -0.361 120.153 120.500 0.023 0.000 2.075 315 R HA -0.177 4.164 4.340 0.001 0.000 0.232 315 R C 1.913 178.217 176.300 0.008 0.000 1.126 315 R CA 1.885 57.994 56.100 0.015 0.000 0.963 315 R CB -0.404 29.905 30.300 0.015 0.000 0.858 315 R HN 0.507 nan 8.270 nan 0.000 0.435 316 D N -0.021 120.384 120.400 0.008 0.000 2.117 316 D HA -0.151 4.489 4.640 0.001 0.000 0.197 316 D C 1.700 177.998 176.300 -0.003 0.000 0.987 316 D CA 1.394 55.397 54.000 0.004 0.000 0.829 316 D CB 0.132 40.936 40.800 0.008 0.000 0.961 316 D HN 0.200 nan 8.370 nan 0.000 0.460 317 R N -1.135 119.361 120.500 -0.007 0.000 2.240 317 R HA 0.230 4.570 4.340 0.001 0.000 0.203 317 R C 1.452 177.736 176.300 -0.027 0.000 1.011 317 R CA 0.642 56.730 56.100 -0.019 0.000 1.007 317 R CB 0.188 30.471 30.300 -0.028 0.000 0.911 317 R HN 0.237 nan 8.270 nan 0.000 0.468 318 G N 1.245 110.032 108.800 -0.021 0.000 2.198 318 G HA2 -0.253 3.707 3.960 0.001 0.000 0.257 318 G HA3 -0.253 3.707 3.960 0.001 0.000 0.257 318 G C 0.180 175.053 174.900 -0.046 0.000 1.042 318 G CA 0.333 45.419 45.100 -0.023 0.000 0.791 318 G HN 0.265 nan 8.290 nan 0.000 0.502 319 V N -2.856 117.018 119.914 -0.066 0.000 2.966 319 V HA 0.931 5.052 4.120 0.001 0.000 0.317 319 V C 1.668 177.686 176.094 -0.127 0.000 1.070 319 V CA 0.346 62.565 62.300 -0.135 0.000 1.008 319 V CB 1.256 32.963 31.823 -0.192 0.000 1.070 319 V HN 0.863 nan 8.190 nan 0.000 0.457 320 G N 1.234 109.886 108.800 -0.247 0.000 2.440 320 G HA2 -0.016 3.944 3.960 0.001 0.000 0.218 320 G HA3 -0.016 3.944 3.960 0.001 0.000 0.218 320 G C 0.283 175.290 174.900 0.180 0.000 1.154 320 G CA 1.267 46.314 45.100 -0.089 0.000 0.767 320 G HN 1.293 nan 8.290 nan 0.000 0.552 321 W N -3.169 118.145 121.300 0.023 0.000 3.248 321 W HA 0.760 5.420 4.660 0.000 0.000 0.311 321 W C -0.898 175.637 176.519 0.027 0.000 1.258 321 W CA -1.545 55.815 57.345 0.025 0.000 1.191 321 W CB 0.860 30.335 29.460 0.024 0.000 1.389 321 W HN 0.213 nan 8.180 nan 0.000 0.561 322 A N 2.679 125.647 122.820 0.246 0.000 2.330 322 A HA 0.847 5.167 4.320 0.001 0.000 0.313 322 A C -0.761 176.955 177.584 0.219 0.000 1.124 322 A CA -1.152 50.976 52.037 0.152 0.000 0.774 322 A CB 0.990 20.046 19.000 0.093 0.000 1.198 322 A HN 0.684 nan 8.150 nan 0.000 0.465 323 R N 0.871 121.493 120.500 0.204 0.000 2.404 323 R HA 0.251 4.591 4.340 0.001 0.000 0.291 323 R C -0.901 175.506 176.300 0.178 0.000 1.025 323 R CA -0.546 55.674 56.100 0.200 0.000 0.991 323 R CB 1.008 31.414 30.300 0.178 0.000 1.053 323 R HN 0.738 nan 8.270 nan 0.000 0.479 324 Y N 2.889 123.231 120.300 0.070 0.000 2.677 324 Y HA -0.081 4.469 4.550 0.001 0.000 0.335 324 Y C -0.257 175.670 175.900 0.045 0.000 1.162 324 Y CA 0.203 58.337 58.100 0.056 0.000 1.483 324 Y CB 0.073 38.566 38.460 0.054 0.000 1.209 324 Y HN 0.547 nan 8.280 nan 0.000 0.528 325 N N 8.712 127.210 118.700 -0.338 0.000 2.752 325 N HA 0.256 4.997 4.740 0.001 0.000 0.260 325 N C -2.899 172.391 175.510 -0.366 0.000 1.562 325 N CA -1.367 51.497 53.050 -0.310 0.000 0.788 325 N CB 0.704 39.120 38.487 -0.117 0.000 1.192 325 N HN 0.471 nan 8.380 nan 0.000 0.503 326 P HA 0.451 nan 4.420 nan 0.000 0.279 326 P C -2.896 174.298 177.300 -0.177 0.000 1.252 326 P CA -1.152 61.741 63.100 -0.345 0.000 0.811 326 P CB 0.659 32.116 31.700 -0.406 0.000 1.035 327 P HA 0.101 nan 4.420 nan 0.000 0.269 327 P C 0.458 177.730 177.300 -0.046 0.000 1.209 327 P CA -0.057 63.008 63.100 -0.058 0.000 0.776 327 P CB 0.326 32.006 31.700 -0.033 0.000 0.876 328 L N 1.473 122.675 121.223 -0.034 0.000 2.477 328 L HA 0.177 4.517 4.340 0.001 0.000 0.220 328 L C 0.571 177.436 176.870 -0.009 0.000 1.106 328 L CA 1.283 56.111 54.840 -0.020 0.000 0.851 328 L CB -0.775 41.273 42.059 -0.019 0.000 0.994 328 L HN 0.499 nan 8.230 nan 0.000 0.462 329 D N -5.608 114.786 120.400 -0.009 0.000 2.692 329 D HA 0.139 4.779 4.640 0.001 0.000 0.303 329 D C 0.495 176.793 176.300 -0.003 0.000 1.278 329 D CA -0.638 53.360 54.000 -0.003 0.000 0.852 329 D CB 0.506 41.304 40.800 -0.003 0.000 1.375 329 D HN -0.291 nan 8.370 nan 0.000 0.453 330 Q N 0.090 119.890 119.800 -0.000 0.000 2.096 330 Q HA -0.043 4.297 4.340 0.001 0.000 0.204 330 Q C 1.995 177.994 176.000 -0.002 0.000 0.982 330 Q CA 2.714 58.517 55.803 -0.000 0.000 0.850 330 Q CB -0.751 27.988 28.738 0.001 0.000 0.901 330 Q HN 0.618 nan 8.270 nan 0.000 0.422 331 A N -0.137 122.681 122.820 -0.003 0.000 2.019 331 A HA -0.220 4.100 4.320 0.001 0.000 0.219 331 A C 1.976 179.556 177.584 -0.006 0.000 1.164 331 A CA 1.683 53.718 52.037 -0.004 0.000 0.644 331 A CB -0.477 18.521 19.000 -0.004 0.000 0.805 331 A HN 0.532 nan 8.150 nan 0.000 0.449 332 Q N -1.253 118.542 119.800 -0.009 0.000 2.376 332 Q HA 0.011 4.351 4.340 0.001 0.000 0.206 332 Q C 1.110 177.102 176.000 -0.013 0.000 0.921 332 Q CA 0.062 55.857 55.803 -0.013 0.000 0.911 332 Q CB 0.098 28.825 28.738 -0.018 0.000 1.032 332 Q HN 0.692 nan 8.270 nan 0.000 0.510 333 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 333 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 333 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481