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 3cuq_1_B DATA FIRST_RESID 172 DATA SEQUENCE KNISEAFEDL SKLMIKAKEM VELSKSIANK XXXXXXXXXX DETIRFKSYL DATA SEQUENCE LSMGIANPVT RETYGSGTQY HMQLAKQLAG ILQVPLEERG GIMSLTEVYC DATA SEQUENCE LVNRARGMEL LSPEDLVNAC KMLEALKLPL RLRVFDSGVM VIELQSHKEE DATA SEQUENCE EMVASALETV SEKGSLTSEE FAKLVGMSVL LAKERLLLAE KMGHLCRDDS DATA SEQUENCE VEGLRFYPNL FMTQ 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 172 K HA 0.000 nan 4.320 nan 0.000 0.191 172 K C 0.000 176.617 176.600 0.028 0.000 0.988 172 K CA 0.000 56.300 56.287 0.022 0.000 0.838 172 K CB 0.000 32.511 32.500 0.019 0.000 1.064 173 N N 0.394 119.118 118.700 0.039 0.000 1.986 173 N HA 0.081 4.821 4.740 0.001 0.000 0.227 173 N C 0.705 176.253 175.510 0.064 0.000 1.387 173 N CA 0.455 53.530 53.050 0.041 0.000 0.810 173 N CB 1.023 39.527 38.487 0.028 0.000 1.140 173 N HN 0.236 nan 8.380 nan 0.000 0.504 174 I N -1.177 119.451 120.570 0.096 0.000 2.617 174 I HA 0.090 4.260 4.170 0.001 0.000 0.256 174 I C 1.030 177.307 176.117 0.265 0.000 1.167 174 I CA 1.206 62.614 61.300 0.180 0.000 1.469 174 I CB -0.882 37.257 38.000 0.233 0.000 1.098 174 I HN -0.155 nan 8.210 nan 0.000 0.436 175 S N 1.112 116.910 115.700 0.162 0.000 2.496 175 S HA -0.072 4.398 4.470 0.001 0.000 0.224 175 S C 1.675 176.343 174.600 0.115 0.000 0.996 175 S CA 0.853 59.138 58.200 0.142 0.000 0.927 175 S CB -0.089 63.147 63.200 0.059 0.000 0.774 175 S HN 0.508 nan 8.310 nan 0.000 0.524 176 E N 1.974 122.225 120.200 0.084 0.000 2.150 176 E HA -0.007 4.344 4.350 0.001 0.000 0.193 176 E C 1.810 178.441 176.600 0.051 0.000 0.985 176 E CA 1.068 57.501 56.400 0.055 0.000 0.814 176 E CB -0.214 29.508 29.700 0.036 0.000 0.752 176 E HN 0.469 nan 8.360 nan 0.000 0.466 177 A N -0.253 122.606 122.820 0.064 0.000 1.849 177 A HA -0.002 4.319 4.320 0.001 0.000 0.214 177 A C 1.904 179.492 177.584 0.007 0.000 1.269 177 A CA 0.848 52.883 52.037 -0.004 0.000 0.605 177 A CB -1.124 17.832 19.000 -0.074 0.000 0.937 177 A HN 0.321 nan 8.150 nan 0.000 0.461 178 F N 0.283 120.232 119.950 -0.002 0.000 2.167 178 F HA -0.274 4.253 4.527 0.000 0.000 0.301 178 F C 2.452 178.251 175.800 -0.002 0.000 1.066 178 F CA 2.084 60.083 58.000 -0.002 0.000 1.285 178 F CB -0.089 38.910 39.000 -0.001 0.000 1.032 178 F HN 0.312 nan 8.300 nan 0.000 0.495 179 E N 0.040 120.340 120.200 0.167 0.000 2.038 179 E HA -0.091 4.259 4.350 0.001 0.000 0.190 179 E C 1.788 178.417 176.600 0.048 0.000 0.967 179 E CA 1.114 57.570 56.400 0.094 0.000 0.816 179 E CB -0.366 29.378 29.700 0.075 0.000 0.784 179 E HN 0.108 nan 8.360 nan 0.000 0.456 180 D N 0.372 120.792 120.400 0.033 0.000 2.351 180 D HA -0.125 4.515 4.640 0.001 0.000 0.216 180 D C 1.921 178.218 176.300 -0.006 0.000 0.968 180 D CA 0.339 54.346 54.000 0.011 0.000 0.899 180 D CB 0.057 40.861 40.800 0.008 0.000 0.907 180 D HN 0.195 nan 8.370 nan 0.000 0.514 181 L N -0.082 121.131 121.223 -0.018 0.000 2.095 181 L HA -0.093 4.248 4.340 0.001 0.000 0.204 181 L C 2.272 179.128 176.870 -0.024 0.000 1.080 181 L CA 0.934 55.748 54.840 -0.044 0.000 0.759 181 L CB -0.144 41.853 42.059 -0.104 0.000 0.914 181 L HN -0.157 nan 8.230 nan 0.000 0.439 182 S N -0.489 115.212 115.700 0.001 0.000 2.419 182 S HA -0.176 4.294 4.470 0.001 0.000 0.233 182 S C 1.919 176.524 174.600 0.008 0.000 1.016 182 S CA 1.359 59.567 58.200 0.013 0.000 0.974 182 S CB -0.096 63.127 63.200 0.038 0.000 0.786 182 S HN 0.429 nan 8.310 nan 0.000 0.492 183 K N 0.472 120.876 120.400 0.007 0.000 2.076 183 K HA 0.104 4.424 4.320 0.001 0.000 0.204 183 K C 1.972 178.571 176.600 -0.002 0.000 1.051 183 K CA 0.507 56.797 56.287 0.005 0.000 0.949 183 K CB -0.307 32.198 32.500 0.007 0.000 0.726 183 K HN 0.220 nan 8.250 nan 0.000 0.443 184 L N 1.391 122.609 121.223 -0.009 0.000 2.051 184 L HA -0.241 4.099 4.340 0.001 0.000 0.214 184 L C 2.140 179.000 176.870 -0.016 0.000 1.076 184 L CA 1.828 56.658 54.840 -0.016 0.000 0.758 184 L CB -0.636 41.407 42.059 -0.026 0.000 0.890 184 L HN 0.321 nan 8.230 nan 0.000 0.433 185 M N -0.882 118.708 119.600 -0.015 0.000 2.117 185 M HA -0.208 4.273 4.480 0.001 0.000 0.262 185 M C 2.360 178.655 176.300 -0.008 0.000 1.065 185 M CA 1.504 56.795 55.300 -0.014 0.000 1.114 185 M CB -1.088 31.505 32.600 -0.011 0.000 1.361 185 M HN 0.219 nan 8.290 nan 0.000 0.408 186 I N 0.134 120.703 120.570 -0.003 0.000 2.151 186 I HA -0.343 3.828 4.170 0.001 0.000 0.243 186 I C 2.457 178.575 176.117 0.002 0.000 1.080 186 I CA 1.257 62.558 61.300 0.002 0.000 1.339 186 I CB -0.650 37.353 38.000 0.005 0.000 1.039 186 I HN 0.229 nan 8.210 nan 0.000 0.409 187 K N 1.091 121.490 120.400 -0.001 0.000 2.044 187 K HA -0.192 4.128 4.320 0.001 0.000 0.210 187 K C 2.248 178.846 176.600 -0.004 0.000 1.049 187 K CA 1.855 58.142 56.287 -0.001 0.000 0.927 187 K CB -0.685 31.812 32.500 -0.004 0.000 0.713 187 K HN 0.416 nan 8.250 nan 0.000 0.443 188 A N 1.539 124.350 122.820 -0.014 0.000 1.873 188 A HA -0.164 4.156 4.320 0.001 0.000 0.215 188 A C 2.193 179.767 177.584 -0.016 0.000 1.186 188 A CA 1.639 53.660 52.037 -0.025 0.000 0.616 188 A CB -0.411 18.567 19.000 -0.036 0.000 0.823 188 A HN 0.274 nan 8.150 nan 0.000 0.442 189 K N -0.330 120.065 120.400 -0.008 0.000 2.160 189 K HA -0.204 4.117 4.320 0.001 0.000 0.206 189 K C 1.825 178.433 176.600 0.013 0.000 1.047 189 K CA 1.601 57.889 56.287 0.001 0.000 0.930 189 K CB -0.035 32.468 32.500 0.004 0.000 0.720 189 K HN 0.539 nan 8.250 nan 0.000 0.450 190 E N 0.216 120.427 120.200 0.018 0.000 2.047 190 E HA -0.201 4.150 4.350 0.001 0.000 0.191 190 E C 1.949 178.580 176.600 0.052 0.000 0.987 190 E CA 1.256 57.675 56.400 0.033 0.000 0.799 190 E CB -0.310 29.409 29.700 0.031 0.000 0.752 190 E HN 0.378 nan 8.360 nan 0.000 0.449 191 M N 0.703 120.331 119.600 0.045 0.000 2.267 191 M HA -0.137 4.343 4.480 0.001 0.000 0.263 191 M C 2.161 178.490 176.300 0.049 0.000 1.063 191 M CA 0.865 56.205 55.300 0.067 0.000 1.090 191 M CB -0.035 32.561 32.600 -0.007 0.000 1.392 191 M HN -0.069 nan 8.290 nan 0.000 0.422 192 V N -0.385 119.541 119.914 0.019 0.000 2.251 192 V HA -0.197 3.924 4.120 0.001 0.000 0.237 192 V C 1.935 178.062 176.094 0.054 0.000 1.040 192 V CA 1.730 64.042 62.300 0.019 0.000 1.005 192 V CB -0.829 30.994 31.823 -0.001 0.000 0.645 192 V HN 0.377 nan 8.190 nan 0.000 0.458 193 E N 0.249 120.477 120.200 0.046 0.000 2.068 193 E HA -0.249 4.102 4.350 0.001 0.000 0.207 193 E C 0.855 177.496 176.600 0.069 0.000 1.032 193 E CA 1.454 57.883 56.400 0.050 0.000 0.839 193 E CB -0.264 29.459 29.700 0.038 0.000 0.758 193 E HN 0.289 nan 8.360 nan 0.000 0.457 194 L N 0.719 121.990 121.223 0.079 0.000 2.583 194 L HA 0.072 4.412 4.340 0.001 0.000 0.239 194 L C 0.421 177.383 176.870 0.153 0.000 1.347 194 L CA 0.327 55.224 54.840 0.094 0.000 1.246 194 L CB 0.308 42.411 42.059 0.075 0.000 1.496 194 L HN 0.086 nan 8.230 nan 0.000 0.413 195 S N -3.020 112.788 115.700 0.180 0.000 2.290 195 S HA 0.078 4.549 4.470 0.001 0.000 0.266 195 S C 1.293 176.064 174.600 0.285 0.000 0.995 195 S CA -0.573 57.810 58.200 0.305 0.000 1.482 195 S CB -0.056 63.365 63.200 0.368 0.000 1.176 195 S HN 0.313 nan 8.310 nan 0.000 0.599 196 K N 2.005 122.509 120.400 0.173 0.000 2.243 196 K HA 0.292 4.613 4.320 0.001 0.000 0.201 196 K C 1.709 178.363 176.600 0.091 0.000 1.051 196 K CA 1.190 57.557 56.287 0.134 0.000 0.970 196 K CB -0.090 32.465 32.500 0.092 0.000 0.755 196 K HN 0.322 nan 8.250 nan 0.000 0.465 197 S N 1.128 116.874 115.700 0.077 0.000 2.428 197 S HA 0.009 4.479 4.470 0.001 0.000 0.230 197 S C 1.517 176.127 174.600 0.018 0.000 1.014 197 S CA 0.659 58.884 58.200 0.041 0.000 0.957 197 S CB -0.052 63.169 63.200 0.035 0.000 0.784 197 S HN 0.183 nan 8.310 nan 0.000 0.499 198 I N 1.855 122.445 120.570 0.033 0.000 3.334 198 I HA 0.026 4.196 4.170 0.001 0.000 0.282 198 I C 2.128 178.153 176.117 -0.154 0.000 1.313 198 I CA 0.304 61.571 61.300 -0.055 0.000 1.396 198 I CB -1.870 36.123 38.000 -0.011 0.000 1.054 198 I HN 0.187 nan 8.210 nan 0.000 0.495 199 A N 0.724 123.510 122.820 -0.057 0.000 2.021 199 A HA 0.004 4.325 4.320 0.001 0.000 0.216 199 A C 1.136 178.685 177.584 -0.059 0.000 1.163 199 A CA 0.453 52.458 52.037 -0.053 0.000 0.676 199 A CB -0.250 18.772 19.000 0.037 0.000 0.818 199 A HN 0.400 nan 8.150 nan 0.000 0.453 200 N N 0.600 119.270 118.700 -0.051 0.000 2.457 200 N HA 0.410 5.151 4.740 0.001 0.000 0.250 200 N C -0.651 174.819 175.510 -0.068 0.000 0.982 200 N CA 0.016 53.040 53.050 -0.043 0.000 0.941 200 N CB 1.421 39.896 38.487 -0.019 0.000 1.120 200 N HN 0.377 nan 8.380 nan 0.000 0.505 213 E N 0.652 120.869 120.200 0.029 0.000 2.067 213 E HA 0.089 4.439 4.350 0.001 0.000 0.194 213 E C 1.066 177.674 176.600 0.014 0.000 0.950 213 E CA 1.390 57.795 56.400 0.008 0.000 0.872 213 E CB 0.059 29.757 29.700 -0.003 0.000 0.877 213 E HN 0.627 nan 8.360 nan 0.000 0.470 214 T N -1.272 113.309 114.554 0.044 0.000 3.228 214 T HA 0.362 4.712 4.350 0.001 0.000 0.278 214 T C 1.675 176.489 174.700 0.190 0.000 1.014 214 T CA -0.178 61.979 62.100 0.095 0.000 0.904 214 T CB -0.231 68.652 68.868 0.026 0.000 1.110 214 T HN -0.070 nan 8.240 nan 0.000 0.541 215 I N 1.460 122.111 120.570 0.134 0.000 2.179 215 I HA -0.146 4.024 4.170 0.001 0.000 0.242 215 I C 2.674 178.877 176.117 0.143 0.000 1.088 215 I CA 0.964 62.342 61.300 0.130 0.000 1.357 215 I CB -0.069 37.984 38.000 0.089 0.000 1.051 215 I HN 0.161 nan 8.210 nan 0.000 0.409 216 R N 0.106 120.684 120.500 0.129 0.000 2.159 216 R HA -0.188 4.152 4.340 0.001 0.000 0.237 216 R C 2.187 178.603 176.300 0.194 0.000 1.131 216 R CA 1.380 57.554 56.100 0.123 0.000 0.982 216 R CB -1.247 29.101 30.300 0.080 0.000 0.868 216 R HN 0.373 nan 8.270 nan 0.000 0.453 217 F N 2.387 122.384 119.950 0.078 0.000 2.293 217 F HA -0.093 4.434 4.527 0.001 0.000 0.300 217 F C 1.943 177.868 175.800 0.209 0.000 1.086 217 F CA 1.242 59.330 58.000 0.146 0.000 1.375 217 F CB 0.229 39.280 39.000 0.085 0.000 1.045 217 F HN -0.177 nan 8.300 nan 0.000 0.516 218 K N -0.471 120.033 120.400 0.174 0.000 2.076 218 K HA -0.082 4.238 4.320 0.001 0.000 0.204 218 K C 2.359 178.966 176.600 0.011 0.000 1.051 218 K CA 1.169 57.500 56.287 0.072 0.000 0.949 218 K CB -0.941 31.643 32.500 0.141 0.000 0.726 218 K HN 0.241 nan 8.250 nan 0.000 0.443 219 S N 0.684 116.411 115.700 0.045 0.000 2.402 219 S HA -0.176 4.294 4.470 0.001 0.000 0.229 219 S C 2.008 176.608 174.600 -0.001 0.000 1.021 219 S CA 0.775 58.981 58.200 0.010 0.000 0.974 219 S CB -0.291 62.930 63.200 0.035 0.000 0.800 219 S HN 0.377 nan 8.310 nan 0.000 0.484 220 Y N 1.536 121.766 120.300 -0.116 0.000 2.200 220 Y HA 0.065 4.615 4.550 0.001 0.000 0.290 220 Y C 1.873 177.633 175.900 -0.234 0.000 1.137 220 Y CA 1.534 59.538 58.100 -0.160 0.000 1.163 220 Y CB -0.350 38.018 38.460 -0.154 0.000 0.988 220 Y HN 0.245 nan 8.280 nan 0.000 0.518 221 L N -0.899 120.106 121.223 -0.362 0.000 2.072 221 L HA -0.153 4.187 4.340 0.001 0.000 0.205 221 L C 2.322 179.043 176.870 -0.248 0.000 1.079 221 L CA 0.893 55.486 54.840 -0.412 0.000 0.752 221 L CB -0.543 41.296 42.059 -0.368 0.000 0.906 221 L HN 0.302 nan 8.230 nan 0.000 0.436 222 L N -0.580 120.551 121.223 -0.152 0.000 2.083 222 L HA -0.171 4.169 4.340 0.001 0.000 0.209 222 L C 2.563 179.355 176.870 -0.131 0.000 1.083 222 L CA 1.645 56.428 54.840 -0.095 0.000 0.752 222 L CB -0.371 41.651 42.059 -0.061 0.000 0.899 222 L HN 0.095 nan 8.230 nan 0.000 0.433 223 S N -1.143 114.456 115.700 -0.167 0.000 2.402 223 S HA -0.136 4.335 4.470 0.001 0.000 0.229 223 S C 1.898 176.396 174.600 -0.169 0.000 1.021 223 S CA 1.366 59.468 58.200 -0.164 0.000 0.974 223 S CB -0.210 62.898 63.200 -0.154 0.000 0.800 223 S HN 0.356 nan 8.310 nan 0.000 0.484 224 M N -0.102 119.364 119.600 -0.223 0.000 2.134 224 M HA 0.094 4.574 4.480 0.001 0.000 0.262 224 M C 1.981 178.196 176.300 -0.141 0.000 1.076 224 M CA 1.586 56.762 55.300 -0.207 0.000 1.143 224 M CB -1.373 31.051 32.600 -0.294 0.000 1.346 224 M HN 0.533 nan 8.290 nan 0.000 0.421 225 G N 0.889 109.610 108.800 -0.132 0.000 2.148 225 G HA2 -0.171 3.789 3.960 0.001 0.000 0.203 225 G HA3 -0.171 3.789 3.960 0.001 0.000 0.203 225 G C 0.048 174.903 174.900 -0.075 0.000 0.993 225 G CA -0.267 44.784 45.100 -0.081 0.000 0.661 225 G HN 0.437 nan 8.290 nan 0.000 0.518 226 I N 1.972 122.477 120.570 -0.108 0.000 2.294 226 I HA 0.545 4.716 4.170 0.001 0.000 0.295 226 I C 1.094 177.174 176.117 -0.061 0.000 1.098 226 I CA -0.123 61.128 61.300 -0.083 0.000 1.277 226 I CB 0.865 38.802 38.000 -0.104 0.000 1.434 226 I HN 0.302 nan 8.210 nan 0.000 0.498 227 A N 5.230 128.036 122.820 -0.024 0.000 2.407 227 A HA 0.342 4.662 4.320 0.001 0.000 0.248 227 A C 0.205 177.802 177.584 0.022 0.000 1.082 227 A CA -0.212 51.826 52.037 0.002 0.000 0.785 227 A CB 0.124 19.129 19.000 0.008 0.000 1.020 227 A HN 0.828 nan 8.150 nan 0.000 0.489 228 N N 1.673 120.402 118.700 0.048 0.000 2.697 228 N HA 0.304 5.044 4.740 0.001 0.000 0.253 228 N C -2.464 173.096 175.510 0.083 0.000 1.604 228 N CA -1.040 52.057 53.050 0.078 0.000 0.772 228 N CB 1.277 39.841 38.487 0.128 0.000 1.267 228 N HN 0.276 nan 8.380 nan 0.000 0.510 229 P HA -0.160 nan 4.420 nan 0.000 0.215 229 P C 1.195 178.520 177.300 0.043 0.000 1.157 229 P CA 1.037 64.162 63.100 0.043 0.000 0.868 229 P CB 0.164 31.878 31.700 0.023 0.000 0.788 230 V N -3.458 116.482 119.914 0.043 0.000 3.623 230 V HA 0.034 4.155 4.120 0.001 0.000 0.274 230 V C 1.368 177.498 176.094 0.060 0.000 1.244 230 V CA 1.692 64.015 62.300 0.038 0.000 1.182 230 V CB -1.897 29.945 31.823 0.031 0.000 0.925 230 V HN 0.248 nan 8.190 nan 0.000 0.462 231 T N -3.458 111.150 114.554 0.090 0.000 3.250 231 T HA 0.182 4.532 4.350 0.001 0.000 0.265 231 T C 1.796 176.593 174.700 0.163 0.000 0.973 231 T CA 0.248 62.427 62.100 0.131 0.000 1.040 231 T CB -0.031 68.927 68.868 0.149 0.000 1.167 231 T HN 0.296 nan 8.240 nan 0.000 0.471 232 R N 1.689 122.292 120.500 0.170 0.000 2.082 232 R HA 0.016 4.357 4.340 0.001 0.000 0.234 232 R C 2.093 178.465 176.300 0.120 0.000 1.136 232 R CA 2.034 58.242 56.100 0.181 0.000 0.935 232 R CB -0.248 30.143 30.300 0.151 0.000 0.842 232 R HN 0.548 nan 8.270 nan 0.000 0.430 233 E N -0.266 119.974 120.200 0.066 0.000 2.494 233 E HA -0.008 4.342 4.350 0.001 0.000 0.193 233 E C 1.115 177.687 176.600 -0.047 0.000 1.074 233 E CA 0.503 56.913 56.400 0.017 0.000 0.867 233 E CB 0.455 30.159 29.700 0.007 0.000 0.924 233 E HN 0.390 nan 8.360 nan 0.000 0.502 234 T N -0.057 114.466 114.554 -0.052 0.000 2.852 234 T HA -0.051 4.299 4.350 0.001 0.000 0.256 234 T C 0.070 174.461 174.700 -0.516 0.000 1.038 234 T CA 0.986 62.948 62.100 -0.230 0.000 1.141 234 T CB -0.000 68.817 68.868 -0.083 0.000 0.869 234 T HN 0.097 nan 8.240 nan 0.000 0.439 235 Y N -0.219 120.102 120.300 0.034 0.000 2.322 235 Y HA 0.566 5.117 4.550 0.001 0.000 0.324 235 Y C 0.774 176.706 175.900 0.054 0.000 1.027 235 Y CA -0.740 57.379 58.100 0.031 0.000 1.179 235 Y CB 1.950 40.417 38.460 0.011 0.000 1.136 235 Y HN 0.242 nan 8.280 nan 0.000 0.449 236 G N 1.255 110.152 108.800 0.162 0.000 2.154 236 G HA2 -0.251 3.709 3.960 0.001 0.000 0.186 236 G HA3 -0.251 3.709 3.960 0.001 0.000 0.186 236 G C 0.735 175.701 174.900 0.111 0.000 1.000 236 G CA 0.549 45.734 45.100 0.142 0.000 0.664 236 G HN 1.116 nan 8.290 nan 0.000 0.513 237 S N -2.051 113.693 115.700 0.074 0.000 4.158 237 S HA -0.125 4.345 4.470 0.001 0.000 0.538 237 S C 1.964 176.609 174.600 0.075 0.000 1.794 237 S CA 3.287 61.520 58.200 0.054 0.000 4.172 237 S CB -1.085 62.140 63.200 0.043 0.000 0.768 237 S HN 2.508 nan 8.310 nan 0.000 0.455 238 G N -0.545 108.314 108.800 0.099 0.000 3.259 238 G HA2 0.631 4.591 3.960 0.001 0.000 0.178 238 G HA3 0.631 4.591 3.960 0.001 0.000 0.178 238 G C -0.807 174.222 174.900 0.215 0.000 1.129 238 G CA 0.566 45.761 45.100 0.160 0.000 0.816 238 G HN 0.918 nan 8.290 nan 0.000 0.634 239 T N -0.097 114.667 114.554 0.350 0.000 2.932 239 T HA 0.400 4.751 4.350 0.001 0.000 0.289 239 T C 0.711 175.481 174.700 0.116 0.000 1.039 239 T CA -0.354 61.853 62.100 0.179 0.000 1.024 239 T CB 2.029 70.892 68.868 -0.008 0.000 1.090 239 T HN 0.258 nan 8.240 nan 0.000 0.496 240 Q N 0.013 119.856 119.800 0.071 0.000 2.311 240 Q HA 0.041 4.381 4.340 0.001 0.000 0.203 240 Q C 1.588 177.618 176.000 0.050 0.000 0.954 240 Q CA 0.863 56.701 55.803 0.059 0.000 0.885 240 Q CB -0.366 28.405 28.738 0.056 0.000 0.963 240 Q HN 0.733 nan 8.270 nan 0.000 0.471 241 Y N 0.713 120.945 120.300 -0.113 0.000 2.097 241 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 241 Y C 1.938 177.780 175.900 -0.095 0.000 1.152 241 Y CA 1.999 60.010 58.100 -0.148 0.000 1.136 241 Y CB -0.460 37.844 38.460 -0.260 0.000 0.975 241 Y HN 0.243 nan 8.280 nan 0.000 0.498 242 H N -0.178 118.758 119.070 -0.222 0.000 2.357 242 H HA -0.278 4.279 4.556 0.000 0.000 0.296 242 H C 2.476 177.687 175.328 -0.194 0.000 1.108 242 H CA 1.986 57.871 56.048 -0.271 0.000 1.273 242 H CB -0.830 28.890 29.762 -0.071 0.000 1.367 242 H HN 0.459 nan 8.280 nan 0.000 0.498 243 M N 0.481 120.090 119.600 0.016 0.000 2.067 243 M HA -0.196 4.284 4.480 0.001 0.000 0.260 243 M C 2.078 178.353 176.300 -0.043 0.000 1.069 243 M CA 1.581 56.880 55.300 -0.002 0.000 1.117 243 M CB 0.034 32.648 32.600 0.022 0.000 1.334 243 M HN 0.131 nan 8.290 nan 0.000 0.407 244 Q N 0.048 119.812 119.800 -0.061 0.000 2.234 244 Q HA -0.186 4.154 4.340 0.001 0.000 0.206 244 Q C 1.921 177.865 176.000 -0.093 0.000 0.980 244 Q CA 1.268 57.038 55.803 -0.054 0.000 0.869 244 Q CB -0.636 28.091 28.738 -0.018 0.000 0.912 244 Q HN 0.458 nan 8.270 nan 0.000 0.436 245 L N 0.086 121.198 121.223 -0.184 0.000 2.209 245 L HA 0.110 4.450 4.340 0.001 0.000 0.207 245 L C 2.003 178.813 176.870 -0.100 0.000 1.094 245 L CA 1.477 56.204 54.840 -0.190 0.000 0.790 245 L CB -0.784 41.056 42.059 -0.365 0.000 0.932 245 L HN 0.067 nan 8.230 nan 0.000 0.447 246 A N -0.122 122.653 122.820 -0.076 0.000 1.933 246 A HA -0.217 4.104 4.320 0.001 0.000 0.218 246 A C 2.203 179.768 177.584 -0.033 0.000 1.175 246 A CA 1.889 53.899 52.037 -0.044 0.000 0.628 246 A CB -0.419 18.563 19.000 -0.030 0.000 0.814 246 A HN 0.547 nan 8.150 nan 0.000 0.444 247 K N -0.589 119.793 120.400 -0.031 0.000 2.167 247 K HA -0.057 4.263 4.320 0.001 0.000 0.203 247 K C 2.125 178.713 176.600 -0.021 0.000 1.052 247 K CA 0.888 57.162 56.287 -0.021 0.000 0.956 247 K CB -0.177 32.314 32.500 -0.015 0.000 0.735 247 K HN 0.426 nan 8.250 nan 0.000 0.451 248 Q N 1.198 120.981 119.800 -0.029 0.000 2.045 248 Q HA -0.166 4.174 4.340 0.001 0.000 0.206 248 Q C 2.277 178.264 176.000 -0.021 0.000 0.991 248 Q CA 1.645 57.433 55.803 -0.024 0.000 0.851 248 Q CB -0.335 28.383 28.738 -0.033 0.000 0.911 248 Q HN 0.389 nan 8.270 nan 0.000 0.418 249 L N -0.090 121.118 121.223 -0.025 0.000 2.141 249 L HA -0.120 4.220 4.340 0.001 0.000 0.209 249 L C 2.553 179.414 176.870 -0.015 0.000 1.094 249 L CA 0.745 55.573 54.840 -0.020 0.000 0.763 249 L CB -0.698 41.349 42.059 -0.020 0.000 0.908 249 L HN 0.124 nan 8.230 nan 0.000 0.437 250 A N 0.853 123.665 122.820 -0.014 0.000 1.883 250 A HA -0.173 4.147 4.320 0.001 0.000 0.217 250 A C 2.441 180.019 177.584 -0.009 0.000 1.186 250 A CA 2.024 54.055 52.037 -0.011 0.000 0.624 250 A CB -1.335 17.659 19.000 -0.009 0.000 0.822 250 A HN 0.431 nan 8.150 nan 0.000 0.444 251 G N -0.242 108.552 108.800 -0.009 0.000 2.404 251 G HA2 -0.137 3.823 3.960 0.001 0.000 0.215 251 G HA3 -0.137 3.823 3.960 0.001 0.000 0.215 251 G C 1.451 176.345 174.900 -0.009 0.000 1.174 251 G CA 0.995 46.090 45.100 -0.008 0.000 0.780 251 G HN 0.365 nan 8.290 nan 0.000 0.537 252 I N 0.642 121.205 120.570 -0.011 0.000 2.208 252 I HA -0.101 4.070 4.170 0.001 0.000 0.245 252 I C 2.584 178.694 176.117 -0.012 0.000 1.097 252 I CA 1.293 62.586 61.300 -0.012 0.000 1.363 252 I CB -0.605 37.386 38.000 -0.016 0.000 1.051 252 I HN 0.175 nan 8.210 nan 0.000 0.413 253 L N -0.638 120.579 121.223 -0.011 0.000 2.554 253 L HA -0.034 4.306 4.340 0.001 0.000 0.225 253 L C 2.332 179.196 176.870 -0.010 0.000 1.104 253 L CA -0.024 54.809 54.840 -0.010 0.000 0.866 253 L CB -0.307 41.746 42.059 -0.010 0.000 1.047 253 L HN 0.166 nan 8.230 nan 0.000 0.468 254 Q N 0.938 120.733 119.800 -0.008 0.000 2.014 254 Q HA -0.200 4.140 4.340 0.001 0.000 0.207 254 Q C 2.091 178.088 176.000 -0.006 0.000 0.993 254 Q CA 2.489 58.289 55.803 -0.005 0.000 0.850 254 Q CB -0.518 28.218 28.738 -0.004 0.000 0.916 254 Q HN 0.265 nan 8.270 nan 0.000 0.417 255 V N 0.874 120.784 119.914 -0.006 0.000 2.307 255 V HA -0.145 3.976 4.120 0.001 0.000 0.245 255 V C -0.848 175.240 176.094 -0.009 0.000 1.045 255 V CA 1.999 64.296 62.300 -0.006 0.000 1.024 255 V CB -1.536 30.284 31.823 -0.005 0.000 0.651 255 V HN 0.330 nan 8.190 nan 0.000 0.449 256 P HA -0.180 nan 4.420 nan 0.000 0.217 256 P C 1.908 179.199 177.300 -0.015 0.000 1.151 256 P CA 1.547 64.640 63.100 -0.011 0.000 0.849 256 P CB -0.046 31.647 31.700 -0.011 0.000 0.787 257 L N -0.629 120.584 121.223 -0.017 0.000 2.017 257 L HA -0.202 4.139 4.340 0.001 0.000 0.208 257 L C 2.440 179.294 176.870 -0.026 0.000 1.073 257 L CA 1.667 56.491 54.840 -0.027 0.000 0.745 257 L CB -0.902 41.141 42.059 -0.027 0.000 0.894 257 L HN -0.006 nan 8.230 nan 0.000 0.432 258 E N -0.115 120.077 120.200 -0.014 0.000 2.097 258 E HA -0.280 4.070 4.350 0.001 0.000 0.196 258 E C 2.018 178.613 176.600 -0.009 0.000 1.000 258 E CA 1.509 57.905 56.400 -0.006 0.000 0.804 258 E CB -0.083 29.617 29.700 -0.001 0.000 0.740 258 E HN 0.519 nan 8.360 nan 0.000 0.454 259 E N 0.006 120.200 120.200 -0.011 0.000 2.268 259 E HA -0.089 4.261 4.350 0.001 0.000 0.195 259 E C 1.359 177.950 176.600 -0.015 0.000 0.995 259 E CA 0.453 56.847 56.400 -0.011 0.000 0.836 259 E CB 0.144 29.838 29.700 -0.011 0.000 0.763 259 E HN 0.061 nan 8.360 nan 0.000 0.491 260 R N -0.773 119.714 120.500 -0.022 0.000 2.546 260 R HA 0.139 4.480 4.340 0.001 0.000 0.320 260 R C 0.365 176.640 176.300 -0.040 0.000 1.021 260 R CA 0.366 56.449 56.100 -0.027 0.000 1.088 260 R CB 1.126 31.410 30.300 -0.027 0.000 1.278 260 R HN 0.181 nan 8.270 nan 0.000 0.557 261 G N 0.156 108.937 108.800 -0.033 0.000 2.137 261 G HA2 -0.249 3.711 3.960 0.001 0.000 0.237 261 G HA3 -0.249 3.711 3.960 0.001 0.000 0.237 261 G C 0.626 175.462 174.900 -0.106 0.000 1.002 261 G CA 0.086 45.170 45.100 -0.026 0.000 0.702 261 G HN 0.566 nan 8.290 nan 0.000 0.515 262 G N -1.345 107.383 108.800 -0.121 0.000 2.147 262 G HA2 -0.006 3.954 3.960 0.001 0.000 0.244 262 G HA3 -0.006 3.954 3.960 0.001 0.000 0.244 262 G C 0.208 174.894 174.900 -0.356 0.000 1.005 262 G CA 0.731 45.728 45.100 -0.171 0.000 0.713 262 G HN 2.053 nan 8.290 nan 0.000 0.515 263 I N -0.663 119.737 120.570 -0.282 0.000 2.743 263 I HA 0.699 4.869 4.170 0.001 0.000 0.292 263 I C -0.822 175.244 176.117 -0.085 0.000 1.343 263 I CA -1.183 59.986 61.300 -0.219 0.000 1.038 263 I CB 1.414 39.218 38.000 -0.326 0.000 1.311 263 I HN 0.068 nan 8.210 nan 0.000 0.426 264 M N 5.536 125.120 119.600 -0.027 0.000 2.433 264 M HA 0.376 4.856 4.480 0.001 0.000 0.290 264 M C -0.213 176.113 176.300 0.042 0.000 1.173 264 M CA -0.787 54.517 55.300 0.007 0.000 0.905 264 M CB 2.397 34.999 32.600 0.004 0.000 1.692 264 M HN 0.657 nan 8.290 nan 0.000 0.462 265 S N 1.869 117.603 115.700 0.057 0.000 2.579 265 S HA 0.262 4.732 4.470 0.001 0.000 0.275 265 S C 1.005 175.640 174.600 0.059 0.000 1.345 265 S CA -0.662 57.583 58.200 0.074 0.000 1.031 265 S CB 0.677 63.917 63.200 0.067 0.000 0.892 265 S HN 0.817 nan 8.310 nan 0.000 0.529 266 L N 1.461 122.718 121.223 0.057 0.000 2.127 266 L HA -0.120 4.220 4.340 0.001 0.000 0.211 266 L C 3.110 180.028 176.870 0.080 0.000 1.089 266 L CA 1.990 56.864 54.840 0.055 0.000 0.757 266 L CB -1.203 40.877 42.059 0.034 0.000 0.899 266 L HN 1.073 nan 8.230 nan 0.000 0.434 267 T N -2.045 112.548 114.554 0.063 0.000 2.857 267 T HA -0.176 4.174 4.350 0.001 0.000 0.266 267 T C 1.570 176.340 174.700 0.117 0.000 1.048 267 T CA 1.257 63.406 62.100 0.083 0.000 1.139 267 T CB -0.055 68.833 68.868 0.034 0.000 0.874 267 T HN 0.369 nan 8.240 nan 0.000 0.455 268 E N 0.240 120.487 120.200 0.078 0.000 2.153 268 E HA -0.064 4.286 4.350 0.001 0.000 0.194 268 E C 2.320 178.959 176.600 0.065 0.000 0.988 268 E CA 1.182 57.619 56.400 0.063 0.000 0.811 268 E CB -0.146 29.577 29.700 0.039 0.000 0.746 268 E HN 0.370 nan 8.360 nan 0.000 0.466 269 V N 0.477 120.436 119.914 0.075 0.000 2.379 269 V HA -0.250 3.870 4.120 0.001 0.000 0.245 269 V C 1.984 178.127 176.094 0.082 0.000 1.044 269 V CA 1.760 64.097 62.300 0.061 0.000 1.036 269 V CB -0.512 31.343 31.823 0.054 0.000 0.664 269 V HN 0.334 nan 8.190 nan 0.000 0.453 270 Y N 0.299 120.601 120.300 0.003 0.000 2.165 270 Y HA -0.326 4.224 4.550 0.000 0.000 0.286 270 Y C 2.532 178.435 175.900 0.006 0.000 1.155 270 Y CA 2.056 60.159 58.100 0.005 0.000 1.164 270 Y CB -0.559 37.905 38.460 0.006 0.000 0.978 270 Y HN 0.258 nan 8.280 nan 0.000 0.513 271 C N 0.137 119.468 119.300 0.052 0.000 2.453 271 C HA -0.167 4.294 4.460 0.001 0.000 0.277 271 C C 2.767 177.716 174.990 -0.069 0.000 1.262 271 C CA 0.938 59.935 59.018 -0.034 0.000 1.718 271 C CB -1.491 26.275 27.740 0.043 0.000 2.031 271 C HN 0.684 nan 8.230 nan 0.000 0.480 272 L N 0.874 122.078 121.223 -0.032 0.000 2.081 272 L HA -0.130 4.210 4.340 0.001 0.000 0.212 272 L C 2.281 179.115 176.870 -0.060 0.000 1.080 272 L CA 2.060 56.880 54.840 -0.033 0.000 0.754 272 L CB -0.592 41.458 42.059 -0.015 0.000 0.893 272 L HN 0.249 nan 8.230 nan 0.000 0.433 273 V N -0.321 119.538 119.914 -0.091 0.000 2.426 273 V HA -0.157 3.963 4.120 0.001 0.000 0.242 273 V C 2.002 178.014 176.094 -0.136 0.000 1.036 273 V CA 1.758 63.998 62.300 -0.099 0.000 1.044 273 V CB -0.602 31.170 31.823 -0.086 0.000 0.688 273 V HN 0.463 nan 8.190 nan 0.000 0.462 274 N N -0.007 118.551 118.700 -0.236 0.000 2.354 274 N HA -0.110 4.630 4.740 0.001 0.000 0.179 274 N C 1.945 177.372 175.510 -0.139 0.000 1.021 274 N CA 0.561 53.475 53.050 -0.225 0.000 0.887 274 N CB -0.091 38.161 38.487 -0.391 0.000 0.974 274 N HN 0.331 nan 8.380 nan 0.000 0.437 275 R N 1.178 121.606 120.500 -0.120 0.000 2.115 275 R HA 0.086 4.426 4.340 0.001 0.000 0.230 275 R C 0.926 177.195 176.300 -0.050 0.000 1.111 275 R CA 0.946 57.004 56.100 -0.070 0.000 0.976 275 R CB 0.011 30.279 30.300 -0.053 0.000 0.870 275 R HN 0.082 nan 8.270 nan 0.000 0.445 276 A N 1.014 123.803 122.820 -0.052 0.000 2.648 276 A HA 0.234 4.554 4.320 0.001 0.000 0.269 276 A C -0.409 177.154 177.584 -0.034 0.000 1.392 276 A CA -0.177 51.838 52.037 -0.037 0.000 1.019 276 A CB -0.155 18.826 19.000 -0.032 0.000 1.009 276 A HN 0.217 nan 8.150 nan 0.000 0.565 277 R N -1.894 118.584 120.500 -0.037 0.000 2.584 277 R HA 0.416 4.756 4.340 0.001 0.000 0.276 277 R C 1.170 177.455 176.300 -0.024 0.000 1.046 277 R CA -0.080 56.002 56.100 -0.029 0.000 0.906 277 R CB 1.656 31.935 30.300 -0.036 0.000 1.215 277 R HN 0.296 nan 8.270 nan 0.000 0.449 278 G N 2.779 111.569 108.800 -0.016 0.000 2.752 278 G HA2 -0.061 3.899 3.960 0.001 0.000 0.209 278 G HA3 -0.061 3.899 3.960 0.001 0.000 0.209 278 G C 0.398 175.291 174.900 -0.013 0.000 1.392 278 G CA 0.746 45.839 45.100 -0.013 0.000 0.873 278 G HN 0.299 nan 8.290 nan 0.000 0.586 279 M N -0.676 118.919 119.600 -0.009 0.000 2.653 279 M HA 0.286 4.766 4.480 0.001 0.000 0.262 279 M C -0.202 176.097 176.300 -0.003 0.000 1.002 279 M CA -0.327 54.969 55.300 -0.007 0.000 1.084 279 M CB 0.865 33.462 32.600 -0.005 0.000 1.511 279 M HN 0.537 nan 8.290 nan 0.000 0.612 280 E N 0.988 121.189 120.200 0.002 0.000 2.222 280 E HA -0.192 4.158 4.350 0.001 0.000 0.189 280 E C -1.238 175.374 176.600 0.019 0.000 1.415 280 E CA 0.450 56.858 56.400 0.012 0.000 0.689 280 E CB -2.469 27.241 29.700 0.016 0.000 1.107 280 E HN 0.514 nan 8.360 nan 0.000 0.350 281 L N -0.116 121.115 121.223 0.013 0.000 2.600 281 L HA 0.476 4.816 4.340 0.001 0.000 0.221 281 L C 0.845 177.739 176.870 0.039 0.000 1.197 281 L CA -1.014 53.827 54.840 0.001 0.000 0.838 281 L CB 0.011 42.055 42.059 -0.025 0.000 1.474 281 L HN 0.214 nan 8.230 nan 0.000 0.514 282 L N -0.019 121.221 121.223 0.028 0.000 2.341 282 L HA 0.297 4.637 4.340 0.001 0.000 0.278 282 L C 0.144 177.136 176.870 0.203 0.000 1.005 282 L CA 0.008 54.911 54.840 0.105 0.000 0.818 282 L CB 1.664 43.764 42.059 0.068 0.000 1.259 282 L HN 0.665 nan 8.230 nan 0.000 0.418 283 S N 4.128 119.951 115.700 0.206 0.000 2.592 283 S HA 0.385 4.855 4.470 0.001 0.000 0.271 283 S C -1.875 172.860 174.600 0.226 0.000 1.326 283 S CA -0.807 57.520 58.200 0.211 0.000 1.024 283 S CB 0.857 64.136 63.200 0.131 0.000 0.921 283 S HN 0.550 nan 8.310 nan 0.000 0.527 284 P HA -0.153 nan 4.420 nan 0.000 0.216 284 P C 1.122 178.425 177.300 0.004 0.000 1.157 284 P CA 1.564 64.636 63.100 -0.047 0.000 0.880 284 P CB -0.030 31.543 31.700 -0.211 0.000 0.791 285 E N -0.758 119.449 120.200 0.012 0.000 2.085 285 E HA -0.193 4.157 4.350 0.001 0.000 0.194 285 E C 1.746 178.346 176.600 -0.001 0.000 0.994 285 E CA 1.435 57.834 56.400 -0.001 0.000 0.801 285 E CB -0.735 28.973 29.700 0.013 0.000 0.743 285 E HN 0.279 nan 8.360 nan 0.000 0.453 286 D N 0.102 120.557 120.400 0.090 0.000 2.108 286 D HA -0.184 4.456 4.640 0.001 0.000 0.190 286 D C 1.900 178.229 176.300 0.048 0.000 0.995 286 D CA 0.918 55.007 54.000 0.148 0.000 0.834 286 D CB -0.441 40.502 40.800 0.238 0.000 0.967 286 D HN 0.079 nan 8.370 nan 0.000 0.446 287 L N 0.217 121.489 121.223 0.082 0.000 2.043 287 L HA -0.174 4.167 4.340 0.001 0.000 0.212 287 L C 2.178 179.051 176.870 0.006 0.000 1.075 287 L CA 1.320 56.197 54.840 0.062 0.000 0.752 287 L CB -0.269 41.877 42.059 0.145 0.000 0.891 287 L HN -0.064 nan 8.230 nan 0.000 0.432 288 V N 0.310 120.217 119.914 -0.012 0.000 2.295 288 V HA -0.321 3.800 4.120 0.001 0.000 0.246 288 V C 2.215 178.252 176.094 -0.095 0.000 1.049 288 V CA 2.459 64.731 62.300 -0.046 0.000 1.024 288 V CB -0.801 30.993 31.823 -0.049 0.000 0.648 288 V HN 0.596 nan 8.190 nan 0.000 0.447 289 N N -0.030 118.565 118.700 -0.176 0.000 2.106 289 N HA -0.129 4.611 4.740 0.001 0.000 0.188 289 N C 1.981 177.359 175.510 -0.221 0.000 1.029 289 N CA 1.151 54.022 53.050 -0.299 0.000 0.848 289 N CB -0.320 37.744 38.487 -0.706 0.000 1.007 289 N HN 0.468 nan 8.380 nan 0.000 0.423 290 A N 0.973 123.697 122.820 -0.159 0.000 1.873 290 A HA -0.233 4.087 4.320 0.001 0.000 0.218 290 A C 2.479 180.032 177.584 -0.052 0.000 1.193 290 A CA 1.402 53.402 52.037 -0.062 0.000 0.629 290 A CB -1.226 17.744 19.000 -0.051 0.000 0.826 290 A HN 0.500 nan 8.150 nan 0.000 0.447 291 C N -0.681 118.588 119.300 -0.050 0.000 2.413 291 C HA -0.110 4.350 4.460 0.001 0.000 0.277 291 C C 2.634 177.599 174.990 -0.042 0.000 1.265 291 C CA 1.309 60.304 59.018 -0.038 0.000 1.752 291 C CB -1.135 26.587 27.740 -0.030 0.000 1.998 291 C HN 0.590 nan 8.230 nan 0.000 0.489 292 K N 0.735 121.102 120.400 -0.055 0.000 2.281 292 K HA -0.154 4.166 4.320 0.001 0.000 0.203 292 K C 1.621 178.199 176.600 -0.036 0.000 1.046 292 K CA 1.427 57.684 56.287 -0.050 0.000 0.938 292 K CB -0.165 32.296 32.500 -0.064 0.000 0.737 292 K HN 0.715 nan 8.250 nan 0.000 0.458 293 M N -1.876 117.707 119.600 -0.029 0.000 2.346 293 M HA 0.140 4.620 4.480 0.001 0.000 0.280 293 M C 0.985 177.277 176.300 -0.013 0.000 1.075 293 M CA 0.044 55.334 55.300 -0.015 0.000 0.989 293 M CB 0.240 32.839 32.600 -0.002 0.000 1.447 293 M HN -0.170 nan 8.290 nan 0.000 0.511 294 L N 2.083 123.295 121.223 -0.019 0.000 2.129 294 L HA -0.161 4.179 4.340 0.001 0.000 0.212 294 L C 2.425 179.287 176.870 -0.013 0.000 1.087 294 L CA 2.075 56.905 54.840 -0.016 0.000 0.757 294 L CB -0.795 41.252 42.059 -0.019 0.000 0.896 294 L HN 0.462 nan 8.230 nan 0.000 0.434 295 E N -0.847 119.344 120.200 -0.015 0.000 2.016 295 E HA -0.078 4.272 4.350 0.001 0.000 0.190 295 E C 2.198 178.793 176.600 -0.009 0.000 0.985 295 E CA 1.292 57.684 56.400 -0.013 0.000 0.802 295 E CB -0.363 29.326 29.700 -0.018 0.000 0.762 295 E HN 0.378 nan 8.360 nan 0.000 0.448 296 A N 0.373 123.188 122.820 -0.008 0.000 2.076 296 A HA -0.137 4.183 4.320 0.001 0.000 0.220 296 A C 2.076 179.660 177.584 -0.000 0.000 1.160 296 A CA 1.159 53.194 52.037 -0.003 0.000 0.653 296 A CB -0.645 18.355 19.000 -0.001 0.000 0.801 296 A HN 0.346 nan 8.150 nan 0.000 0.455 297 L N -1.009 120.213 121.223 -0.001 0.000 2.599 297 L HA -0.041 4.299 4.340 0.001 0.000 0.230 297 L C 1.457 178.326 176.870 -0.001 0.000 1.141 297 L CA 0.849 55.688 54.840 -0.000 0.000 0.877 297 L CB -0.148 41.910 42.059 -0.002 0.000 1.009 297 L HN 0.724 nan 8.230 nan 0.000 0.447 298 K N -0.905 119.493 120.400 -0.002 0.000 3.274 298 K HA -0.251 4.069 4.320 0.001 0.000 0.305 298 K C -0.211 176.388 176.600 -0.002 0.000 1.225 298 K CA 0.834 57.120 56.287 -0.002 0.000 0.904 298 K CB -2.374 30.125 32.500 -0.000 0.000 1.227 298 K HN 0.284 nan 8.250 nan 0.000 0.453 299 L N 0.256 121.477 121.223 -0.003 0.000 2.467 299 L HA 0.120 4.460 4.340 0.001 0.000 0.270 299 L C -0.922 175.947 176.870 -0.003 0.000 1.205 299 L CA -1.669 53.169 54.840 -0.004 0.000 0.828 299 L CB 0.268 42.323 42.059 -0.006 0.000 1.101 299 L HN -0.021 nan 8.230 nan 0.000 0.479 300 P HA -0.064 nan 4.420 nan 0.000 0.220 300 P C 0.000 177.302 177.300 0.003 0.000 1.148 300 P CA 1.027 64.128 63.100 0.003 0.000 0.803 300 P CB 0.124 31.827 31.700 0.004 0.000 0.782 301 L N -1.094 120.128 121.223 -0.001 0.000 2.479 301 L HA 0.461 4.801 4.340 0.001 0.000 0.249 301 L C 0.797 177.663 176.870 -0.007 0.000 1.178 301 L CA -0.743 54.095 54.840 -0.003 0.000 0.811 301 L CB 0.306 42.360 42.059 -0.007 0.000 1.187 301 L HN -0.189 nan 8.230 nan 0.000 0.480 302 R N 1.201 121.694 120.500 -0.012 0.000 2.647 302 R HA 0.313 4.653 4.340 0.001 0.000 0.260 302 R C -2.002 174.279 176.300 -0.032 0.000 1.154 302 R CA -0.774 55.314 56.100 -0.020 0.000 1.029 302 R CB 1.664 31.956 30.300 -0.014 0.000 1.262 302 R HN 0.502 nan 8.270 nan 0.000 0.437 303 L N 4.419 125.618 121.223 -0.041 0.000 2.313 303 L HA 0.497 4.837 4.340 0.001 0.000 0.282 303 L C -0.581 176.236 176.870 -0.088 0.000 1.092 303 L CA 0.408 55.215 54.840 -0.055 0.000 0.831 303 L CB 0.664 42.695 42.059 -0.047 0.000 1.159 303 L HN 0.568 nan 8.230 nan 0.000 0.442 304 R N 3.325 123.743 120.500 -0.136 0.000 2.832 304 R HA 0.792 5.133 4.340 0.001 0.000 0.271 304 R C -1.474 174.666 176.300 -0.266 0.000 0.996 304 R CA -1.042 54.922 56.100 -0.228 0.000 0.977 304 R CB 2.278 32.367 30.300 -0.352 0.000 1.168 304 R HN 0.511 nan 8.270 nan 0.000 0.482 305 V N 3.108 122.857 119.914 -0.275 0.000 2.444 305 V HA 0.385 4.505 4.120 0.001 0.000 0.294 305 V C -0.529 175.426 176.094 -0.232 0.000 1.022 305 V CA -0.707 61.481 62.300 -0.186 0.000 0.850 305 V CB 1.280 33.055 31.823 -0.081 0.000 0.992 305 V HN 0.546 nan 8.190 nan 0.000 0.426 306 F N 1.744 121.696 119.950 0.003 0.000 2.378 306 F HA 0.305 4.832 4.527 0.001 0.000 0.319 306 F C 1.571 177.372 175.800 0.001 0.000 1.155 306 F CA -0.291 57.711 58.000 0.004 0.000 1.157 306 F CB 0.693 39.697 39.000 0.006 0.000 1.252 306 F HN 0.492 nan 8.300 nan 0.000 0.550 307 D N -0.314 120.214 120.400 0.214 0.000 2.263 307 D HA -0.141 4.499 4.640 0.001 0.000 0.208 307 D C 2.213 178.571 176.300 0.097 0.000 0.971 307 D CA 1.447 55.515 54.000 0.114 0.000 0.867 307 D CB -0.401 40.450 40.800 0.085 0.000 0.929 307 D HN 0.462 nan 8.370 nan 0.000 0.492 308 S N -0.602 115.169 115.700 0.118 0.000 2.442 308 S HA 0.021 4.491 4.470 0.001 0.000 0.236 308 S C 1.872 176.517 174.600 0.074 0.000 1.007 308 S CA 1.189 59.433 58.200 0.073 0.000 0.965 308 S CB -0.094 63.131 63.200 0.042 0.000 0.773 308 S HN 0.345 nan 8.310 nan 0.000 0.504 309 G N -0.246 108.615 108.800 0.102 0.000 2.176 309 G HA2 -0.206 3.754 3.960 0.001 0.000 0.232 309 G HA3 -0.206 3.754 3.960 0.001 0.000 0.232 309 G C -0.006 174.946 174.900 0.086 0.000 0.986 309 G CA -0.089 45.053 45.100 0.071 0.000 0.643 309 G HN 0.666 nan 8.290 nan 0.000 0.522 310 V N 3.000 123.004 119.914 0.150 0.000 2.455 310 V HA 0.492 4.612 4.120 0.001 0.000 0.273 310 V C 1.031 177.250 176.094 0.208 0.000 1.045 310 V CA 0.162 62.565 62.300 0.171 0.000 0.976 310 V CB 1.171 33.101 31.823 0.178 0.000 0.993 310 V HN 0.379 nan 8.190 nan 0.000 0.475 311 M N 5.289 124.953 119.600 0.108 0.000 2.314 311 M HA 0.607 5.087 4.480 0.001 0.000 0.342 311 M C -0.550 175.793 176.300 0.073 0.000 1.171 311 M CA -0.303 55.028 55.300 0.052 0.000 1.098 311 M CB 1.757 34.365 32.600 0.013 0.000 1.559 311 M HN 0.439 nan 8.290 nan 0.000 0.459 312 V N 3.061 122.987 119.914 0.019 0.000 3.188 312 V HA 0.596 4.716 4.120 0.001 0.000 0.305 312 V C -1.390 174.699 176.094 -0.008 0.000 1.232 312 V CA -0.723 61.606 62.300 0.049 0.000 1.043 312 V CB 3.272 35.186 31.823 0.152 0.000 1.068 312 V HN 0.713 nan 8.190 nan 0.000 0.439 313 I N 2.597 123.169 120.570 0.004 0.000 2.545 313 I HA 0.596 4.766 4.170 0.001 0.000 0.292 313 I C -0.747 175.357 176.117 -0.020 0.000 1.040 313 I CA -0.469 60.823 61.300 -0.014 0.000 1.068 313 I CB 2.187 40.183 38.000 -0.007 0.000 1.251 313 I HN 0.800 nan 8.210 nan 0.000 0.424 314 E N 5.725 125.915 120.200 -0.017 0.000 2.393 314 E HA 0.615 4.965 4.350 0.001 0.000 0.273 314 E C -1.375 175.232 176.600 0.011 0.000 0.918 314 E CA -0.991 55.401 56.400 -0.014 0.000 0.773 314 E CB 2.473 32.199 29.700 0.044 0.000 1.275 314 E HN 0.338 nan 8.360 nan 0.000 0.451 315 L N 1.550 122.788 121.223 0.026 0.000 2.453 315 L HA 0.068 4.408 4.340 0.001 0.000 0.261 315 L C 1.700 178.605 176.870 0.059 0.000 1.179 315 L CA -0.246 54.617 54.840 0.037 0.000 0.813 315 L CB 0.566 42.650 42.059 0.042 0.000 1.110 315 L HN 0.731 nan 8.230 nan 0.000 0.466 316 Q N 1.258 121.080 119.800 0.037 0.000 2.133 316 Q HA -0.213 4.127 4.340 0.001 0.000 0.208 316 Q C 1.710 177.734 176.000 0.040 0.000 0.991 316 Q CA 2.453 58.274 55.803 0.030 0.000 0.867 316 Q CB -0.137 28.612 28.738 0.018 0.000 0.911 316 Q HN 0.762 nan 8.270 nan 0.000 0.417 317 S N -1.345 114.386 115.700 0.051 0.000 2.660 317 S HA 0.015 4.486 4.470 0.001 0.000 0.223 317 S C 0.037 174.684 174.600 0.078 0.000 0.963 317 S CA 0.168 58.398 58.200 0.050 0.000 0.932 317 S CB -0.370 62.857 63.200 0.044 0.000 0.775 317 S HN 0.548 nan 8.310 nan 0.000 0.531 318 H N 1.897 120.972 119.070 0.008 0.000 2.466 318 H HA 0.539 5.096 4.556 0.001 0.000 0.338 318 H C -0.724 174.614 175.328 0.017 0.000 1.091 318 H CA -0.519 55.538 56.048 0.016 0.000 1.207 318 H CB 0.575 30.350 29.762 0.022 0.000 1.466 318 H HN -0.034 nan 8.280 nan 0.000 0.493 319 K N 4.634 124.758 120.400 -0.461 0.000 2.578 319 K HA 0.101 4.421 4.320 0.001 0.000 0.250 319 K C 0.214 176.593 176.600 -0.368 0.000 0.955 319 K CA -0.875 55.258 56.287 -0.258 0.000 0.825 319 K CB 2.063 34.492 32.500 -0.119 0.000 1.151 319 K HN 0.694 nan 8.250 nan 0.000 0.432 320 E N 2.026 122.145 120.200 -0.134 0.000 2.187 320 E HA -0.221 4.130 4.350 0.001 0.000 0.199 320 E C 0.997 177.588 176.600 -0.015 0.000 1.004 320 E CA 1.683 58.090 56.400 0.011 0.000 0.813 320 E CB 0.279 30.098 29.700 0.199 0.000 0.736 320 E HN 0.603 nan 8.360 nan 0.000 0.468 321 E N 0.478 120.668 120.200 -0.017 0.000 2.118 321 E HA -0.180 4.171 4.350 0.001 0.000 0.195 321 E C 1.807 178.397 176.600 -0.017 0.000 0.992 321 E CA 0.956 57.355 56.400 -0.001 0.000 0.804 321 E CB -0.129 29.572 29.700 0.002 0.000 0.741 321 E HN 0.329 nan 8.360 nan 0.000 0.458 322 E N -0.308 119.857 120.200 -0.059 0.000 2.482 322 E HA -0.021 4.329 4.350 0.001 0.000 0.196 322 E C 1.403 177.969 176.600 -0.058 0.000 1.047 322 E CA 0.290 56.654 56.400 -0.060 0.000 0.869 322 E CB 0.249 29.900 29.700 -0.082 0.000 0.836 322 E HN 0.220 nan 8.360 nan 0.000 0.520 323 M N -0.350 119.216 119.600 -0.056 0.000 2.509 323 M HA 0.019 4.500 4.480 0.001 0.000 0.250 323 M C 1.876 178.181 176.300 0.008 0.000 1.132 323 M CA 0.437 55.729 55.300 -0.013 0.000 1.080 323 M CB 0.282 32.894 32.600 0.021 0.000 1.408 323 M HN 0.021 nan 8.290 nan 0.000 0.484 324 V N 0.963 120.873 119.914 -0.006 0.000 2.515 324 V HA -0.210 3.910 4.120 0.001 0.000 0.250 324 V C 2.676 178.735 176.094 -0.060 0.000 1.058 324 V CA 1.802 64.095 62.300 -0.012 0.000 1.064 324 V CB -0.998 30.847 31.823 0.038 0.000 0.675 324 V HN 0.457 nan 8.190 nan 0.000 0.461 325 A N 0.923 123.694 122.820 -0.083 0.000 1.851 325 A HA -0.249 4.071 4.320 0.001 0.000 0.216 325 A C 2.587 180.134 177.584 -0.062 0.000 1.195 325 A CA 2.592 54.554 52.037 -0.125 0.000 0.622 325 A CB -1.022 17.918 19.000 -0.099 0.000 0.831 325 A HN 0.686 nan 8.150 nan 0.000 0.444 326 S N 0.218 115.909 115.700 -0.014 0.000 2.399 326 S HA 0.001 4.471 4.470 0.001 0.000 0.231 326 S C 2.061 176.710 174.600 0.082 0.000 1.022 326 S CA 1.462 59.677 58.200 0.026 0.000 0.983 326 S CB -0.742 62.480 63.200 0.036 0.000 0.803 326 S HN 0.989 nan 8.310 nan 0.000 0.480 327 A N 1.903 124.778 122.820 0.092 0.000 1.933 327 A HA 0.063 4.383 4.320 0.001 0.000 0.218 327 A C 2.243 179.866 177.584 0.065 0.000 1.175 327 A CA 1.619 53.744 52.037 0.146 0.000 0.628 327 A CB -0.818 18.155 19.000 -0.045 0.000 0.814 327 A HN 0.609 nan 8.150 nan 0.000 0.444 328 L N -0.208 121.012 121.223 -0.005 0.000 2.072 328 L HA -0.065 4.276 4.340 0.001 0.000 0.205 328 L C 2.129 179.010 176.870 0.018 0.000 1.079 328 L CA 2.761 57.595 54.840 -0.010 0.000 0.752 328 L CB -0.739 41.281 42.059 -0.065 0.000 0.906 328 L HN 0.381 nan 8.230 nan 0.000 0.436 329 E N -0.352 119.854 120.200 0.011 0.000 2.147 329 E HA -0.213 4.137 4.350 0.001 0.000 0.199 329 E C 1.958 178.588 176.600 0.049 0.000 1.005 329 E CA 2.184 58.597 56.400 0.021 0.000 0.810 329 E CB -0.544 29.162 29.700 0.011 0.000 0.736 329 E HN 0.597 nan 8.360 nan 0.000 0.460 330 T N -0.557 114.057 114.554 0.099 0.000 2.809 330 T HA -0.050 4.301 4.350 0.001 0.000 0.260 330 T C 1.908 176.680 174.700 0.120 0.000 1.039 330 T CA 1.173 63.347 62.100 0.123 0.000 1.141 330 T CB -0.349 68.647 68.868 0.212 0.000 0.869 330 T HN 0.014 nan 8.240 nan 0.000 0.437 331 V N 2.021 122.015 119.914 0.133 0.000 2.282 331 V HA -0.214 3.906 4.120 0.001 0.000 0.249 331 V C 2.671 178.786 176.094 0.035 0.000 1.057 331 V CA 2.132 64.477 62.300 0.076 0.000 1.032 331 V CB -0.842 31.011 31.823 0.050 0.000 0.645 331 V HN 0.467 nan 8.190 nan 0.000 0.447 332 S N -0.632 115.091 115.700 0.039 0.000 2.383 332 S HA -0.188 4.282 4.470 0.001 0.000 0.227 332 S C 1.826 176.438 174.600 0.020 0.000 1.026 332 S CA 1.305 59.523 58.200 0.029 0.000 0.981 332 S CB -0.311 62.907 63.200 0.030 0.000 0.818 332 S HN 0.710 nan 8.310 nan 0.000 0.472 333 E N 0.785 120.997 120.200 0.021 0.000 2.204 333 E HA -0.070 4.281 4.350 0.001 0.000 0.195 333 E C 1.089 177.694 176.600 0.008 0.000 0.990 333 E CA 0.674 57.082 56.400 0.014 0.000 0.821 333 E CB 0.073 29.780 29.700 0.012 0.000 0.750 333 E HN 0.170 nan 8.360 nan 0.000 0.477 334 K N -0.656 119.748 120.400 0.007 0.000 2.372 334 K HA 0.170 4.490 4.320 0.001 0.000 0.200 334 K C 1.012 177.592 176.600 -0.033 0.000 1.022 334 K CA 0.587 56.870 56.287 -0.006 0.000 1.125 334 K CB 1.017 33.519 32.500 0.003 0.000 0.855 334 K HN 0.229 nan 8.250 nan 0.000 0.524 335 G N 1.667 110.447 108.800 -0.033 0.000 5.155 335 G HA2 -0.346 3.614 3.960 0.001 0.000 0.239 335 G HA3 -0.346 3.614 3.960 0.001 0.000 0.239 335 G C 0.184 174.957 174.900 -0.211 0.000 1.409 335 G CA 0.677 45.740 45.100 -0.061 0.000 0.927 335 G HN 0.618 nan 8.290 nan 0.000 0.710 336 S N -0.629 114.887 115.700 -0.306 0.000 2.588 336 S HA 0.872 5.342 4.470 0.001 0.000 0.269 336 S C -1.197 173.265 174.600 -0.230 0.000 1.157 336 S CA 0.141 58.036 58.200 -0.508 0.000 0.824 336 S CB 2.175 64.520 63.200 -1.426 0.000 1.126 336 S HN 2.226 nan 8.310 nan 0.000 0.464 337 L N -1.687 119.467 121.223 -0.115 0.000 2.653 337 L HA 0.849 5.189 4.340 0.001 0.000 0.257 337 L C -0.109 176.825 176.870 0.107 0.000 0.969 337 L CA -0.592 54.255 54.840 0.013 0.000 0.869 337 L CB 0.807 42.914 42.059 0.081 0.000 1.439 337 L HN 0.978 nan 8.230 nan 0.000 0.414 338 T N -1.873 112.739 114.554 0.097 0.000 2.754 338 T HA 0.406 4.756 4.350 0.001 0.000 0.286 338 T C 1.014 175.838 174.700 0.207 0.000 0.997 338 T CA 0.209 62.387 62.100 0.131 0.000 0.982 338 T CB 0.817 69.728 68.868 0.072 0.000 1.027 338 T HN 0.689 nan 8.240 nan 0.000 0.529 339 S N 0.289 116.116 115.700 0.212 0.000 2.356 339 S HA -0.121 4.349 4.470 0.001 0.000 0.223 339 S C 2.036 176.743 174.600 0.179 0.000 1.032 339 S CA 1.004 59.315 58.200 0.185 0.000 1.005 339 S CB -0.474 62.811 63.200 0.142 0.000 0.867 339 S HN 0.733 nan 8.310 nan 0.000 0.449 340 E N 1.203 121.477 120.200 0.124 0.000 2.038 340 E HA -0.202 4.148 4.350 0.001 0.000 0.195 340 E C 2.160 178.817 176.600 0.094 0.000 1.000 340 E CA 1.268 57.723 56.400 0.090 0.000 0.803 340 E CB -0.302 29.433 29.700 0.060 0.000 0.750 340 E HN 0.614 nan 8.360 nan 0.000 0.448 341 E N -0.036 120.224 120.200 0.101 0.000 2.070 341 E HA -0.207 4.143 4.350 0.001 0.000 0.197 341 E C 1.935 178.597 176.600 0.103 0.000 1.004 341 E CA 1.230 57.681 56.400 0.083 0.000 0.805 341 E CB -0.324 29.421 29.700 0.076 0.000 0.744 341 E HN 0.198 nan 8.360 nan 0.000 0.451 342 F N 1.296 121.254 119.950 0.013 0.000 2.134 342 F HA -0.157 4.370 4.527 0.000 0.000 0.299 342 F C 2.176 177.973 175.800 -0.005 0.000 1.097 342 F CA 1.315 59.316 58.000 0.002 0.000 1.264 342 F CB -0.220 38.782 39.000 0.003 0.000 1.001 342 F HN -0.043 nan 8.300 nan 0.000 0.479 343 A N 0.801 123.674 122.820 0.088 0.000 1.858 343 A HA -0.197 4.123 4.320 0.001 0.000 0.216 343 A C 2.326 179.860 177.584 -0.083 0.000 1.190 343 A CA 1.802 53.836 52.037 -0.006 0.000 0.617 343 A CB -0.760 18.279 19.000 0.066 0.000 0.827 343 A HN 0.382 nan 8.150 nan 0.000 0.443 344 K N -0.551 119.823 120.400 -0.044 0.000 2.020 344 K HA -0.150 4.170 4.320 0.001 0.000 0.212 344 K C 1.991 178.534 176.600 -0.095 0.000 1.050 344 K CA 1.638 57.894 56.287 -0.052 0.000 0.929 344 K CB -0.561 31.925 32.500 -0.023 0.000 0.714 344 K HN 0.499 nan 8.250 nan 0.000 0.443 345 L N 0.661 121.806 121.223 -0.129 0.000 2.046 345 L HA -0.173 4.167 4.340 0.001 0.000 0.208 345 L C 2.156 178.902 176.870 -0.208 0.000 1.077 345 L CA 0.921 55.669 54.840 -0.154 0.000 0.747 345 L CB -0.143 41.815 42.059 -0.168 0.000 0.896 345 L HN -0.027 nan 8.230 nan 0.000 0.432 346 V N -0.821 118.894 119.914 -0.332 0.000 3.608 346 V HA 0.203 4.324 4.120 0.001 0.000 0.269 346 V C 1.200 177.180 176.094 -0.190 0.000 1.245 346 V CA 0.662 62.765 62.300 -0.329 0.000 1.138 346 V CB -0.392 31.069 31.823 -0.603 0.000 0.841 346 V HN 0.613 nan 8.190 nan 0.000 0.451 347 G N 2.133 110.844 108.800 -0.147 0.000 2.353 347 G HA2 -0.254 3.707 3.960 0.001 0.000 0.294 347 G HA3 -0.254 3.707 3.960 0.001 0.000 0.294 347 G C -0.262 174.598 174.900 -0.067 0.000 1.077 347 G CA 0.789 45.837 45.100 -0.086 0.000 1.098 347 G HN 0.695 nan 8.290 nan 0.000 0.511 348 M N -1.113 118.450 119.600 -0.062 0.000 2.664 348 M HA 0.811 5.292 4.480 0.001 0.000 0.279 348 M C 0.328 176.626 176.300 -0.002 0.000 1.275 348 M CA -0.456 54.830 55.300 -0.024 0.000 0.829 348 M CB 1.681 34.276 32.600 -0.007 0.000 1.727 348 M HN 0.925 nan 8.290 nan 0.000 0.459 349 S N 0.638 116.344 115.700 0.010 0.000 2.585 349 S HA 0.286 4.757 4.470 0.001 0.000 0.273 349 S C 0.851 175.469 174.600 0.029 0.000 1.339 349 S CA -0.594 57.615 58.200 0.015 0.000 1.028 349 S CB 1.161 64.368 63.200 0.013 0.000 0.906 349 S HN 0.601 nan 8.310 nan 0.000 0.528 350 V N 2.582 122.513 119.914 0.028 0.000 2.332 350 V HA -0.172 3.948 4.120 0.001 0.000 0.248 350 V C 2.401 178.508 176.094 0.021 0.000 1.055 350 V CA 2.055 64.378 62.300 0.039 0.000 1.038 350 V CB -1.152 30.691 31.823 0.035 0.000 0.651 350 V HN 0.869 nan 8.190 nan 0.000 0.450 351 L N -0.659 120.566 121.223 0.003 0.000 1.997 351 L HA -0.208 4.132 4.340 0.001 0.000 0.216 351 L C 2.218 179.047 176.870 -0.068 0.000 1.074 351 L CA 2.072 56.895 54.840 -0.028 0.000 0.763 351 L CB -0.501 41.548 42.059 -0.016 0.000 0.890 351 L HN 0.177 nan 8.230 nan 0.000 0.434 352 L N -1.164 120.036 121.223 -0.037 0.000 2.313 352 L HA -0.040 4.300 4.340 0.001 0.000 0.214 352 L C 2.525 179.370 176.870 -0.041 0.000 1.119 352 L CA 1.394 56.198 54.840 -0.060 0.000 0.809 352 L CB -1.414 40.647 42.059 0.004 0.000 0.933 352 L HN 0.430 nan 8.230 nan 0.000 0.449 353 A N -0.545 122.293 122.820 0.029 0.000 1.929 353 A HA -0.167 4.153 4.320 0.001 0.000 0.216 353 A C 2.387 179.926 177.584 -0.076 0.000 1.176 353 A CA 0.990 53.090 52.037 0.105 0.000 0.628 353 A CB -0.254 18.916 19.000 0.284 0.000 0.816 353 A HN 0.179 nan 8.150 nan 0.000 0.444 354 K N -0.294 120.061 120.400 -0.075 0.000 2.009 354 K HA -0.191 4.129 4.320 0.001 0.000 0.210 354 K C 1.921 178.391 176.600 -0.217 0.000 1.049 354 K CA 1.672 57.891 56.287 -0.114 0.000 0.929 354 K CB -0.163 32.303 32.500 -0.056 0.000 0.714 354 K HN 0.394 nan 8.250 nan 0.000 0.440 355 E N 0.341 120.375 120.200 -0.278 0.000 2.058 355 E HA -0.228 4.123 4.350 0.001 0.000 0.194 355 E C 2.061 178.490 176.600 -0.284 0.000 0.997 355 E CA 1.192 57.355 56.400 -0.394 0.000 0.801 355 E CB -0.311 28.880 29.700 -0.849 0.000 0.746 355 E HN 0.226 nan 8.360 nan 0.000 0.450 356 R N 0.540 120.901 120.500 -0.231 0.000 2.105 356 R HA -0.060 4.281 4.340 0.001 0.000 0.239 356 R C 2.440 178.550 176.300 -0.316 0.000 1.135 356 R CA 0.961 56.954 56.100 -0.179 0.000 0.967 356 R CB -0.277 29.975 30.300 -0.080 0.000 0.861 356 R HN 0.153 nan 8.270 nan 0.000 0.442 357 L N -0.364 120.554 121.223 -0.508 0.000 2.162 357 L HA -0.033 4.307 4.340 0.001 0.000 0.205 357 L C 2.160 178.622 176.870 -0.680 0.000 1.086 357 L CA 0.609 54.974 54.840 -0.792 0.000 0.778 357 L CB -0.255 41.034 42.059 -1.283 0.000 0.928 357 L HN 0.228 nan 8.230 nan 0.000 0.446 358 L N -0.347 120.607 121.223 -0.449 0.000 2.131 358 L HA -0.231 4.109 4.340 0.001 0.000 0.210 358 L C 2.490 179.286 176.870 -0.123 0.000 1.092 358 L CA 0.829 55.547 54.840 -0.203 0.000 0.759 358 L CB -0.280 41.717 42.059 -0.104 0.000 0.903 358 L HN 0.304 nan 8.230 nan 0.000 0.435 359 L N -0.261 120.883 121.223 -0.133 0.000 2.131 359 L HA 0.010 4.350 4.340 0.001 0.000 0.206 359 L C 2.531 179.373 176.870 -0.047 0.000 1.087 359 L CA 1.778 56.587 54.840 -0.051 0.000 0.767 359 L CB -0.534 41.518 42.059 -0.012 0.000 0.917 359 L HN 0.067 nan 8.230 nan 0.000 0.441 360 A N -0.970 121.793 122.820 -0.094 0.000 2.015 360 A HA -0.177 4.143 4.320 0.001 0.000 0.219 360 A C 2.285 179.863 177.584 -0.010 0.000 1.163 360 A CA 1.490 53.513 52.037 -0.024 0.000 0.646 360 A CB -0.576 18.378 19.000 -0.076 0.000 0.806 360 A HN 0.603 nan 8.150 nan 0.000 0.448 361 E N 0.073 120.243 120.200 -0.049 0.000 2.028 361 E HA -0.198 4.152 4.350 0.001 0.000 0.191 361 E C 1.896 178.498 176.600 0.004 0.000 0.988 361 E CA 1.274 57.688 56.400 0.023 0.000 0.799 361 E CB -0.112 29.638 29.700 0.083 0.000 0.755 361 E HN 0.560 nan 8.360 nan 0.000 0.447 362 K N -0.141 120.254 120.400 -0.008 0.000 2.127 362 K HA -0.148 4.173 4.320 0.001 0.000 0.208 362 K C 1.867 178.445 176.600 -0.038 0.000 1.047 362 K CA 1.808 58.088 56.287 -0.012 0.000 0.927 362 K CB -0.062 32.436 32.500 -0.003 0.000 0.716 362 K HN 0.216 nan 8.250 nan 0.000 0.450 363 M N -0.788 118.776 119.600 -0.059 0.000 2.494 363 M HA 0.131 4.611 4.480 0.001 0.000 0.232 363 M C 0.748 176.877 176.300 -0.285 0.000 1.137 363 M CA 0.461 55.683 55.300 -0.130 0.000 1.012 363 M CB 0.856 33.412 32.600 -0.074 0.000 1.567 363 M HN 0.362 nan 8.290 nan 0.000 0.486 364 G N 0.318 109.014 108.800 -0.174 0.000 2.168 364 G HA2 -0.295 3.665 3.960 0.001 0.000 0.257 364 G HA3 -0.295 3.665 3.960 0.001 0.000 0.257 364 G C 0.316 175.103 174.900 -0.188 0.000 0.997 364 G CA 0.780 45.786 45.100 -0.156 0.000 0.708 364 G HN 0.630 nan 8.290 nan 0.000 0.520 365 H N -1.031 118.059 119.070 0.032 0.000 2.482 365 H HA 0.452 5.008 4.556 0.000 0.000 0.286 365 H C 1.282 176.647 175.328 0.060 0.000 1.017 365 H CA 0.785 56.855 56.048 0.035 0.000 1.322 365 H CB 0.341 30.109 29.762 0.009 0.000 1.426 365 H HN 0.409 nan 8.280 nan 0.000 0.546 366 L N 0.663 121.987 121.223 0.168 0.000 2.370 366 L HA 0.389 4.730 4.340 0.001 0.000 0.266 366 L C -0.426 176.589 176.870 0.242 0.000 1.002 366 L CA -1.165 53.797 54.840 0.203 0.000 0.818 366 L CB 2.232 44.392 42.059 0.168 0.000 1.325 366 L HN 0.234 nan 8.230 nan 0.000 0.418 367 C N 0.210 119.684 119.300 0.289 0.000 2.451 367 C HA 0.911 5.371 4.460 0.001 0.000 0.391 367 C C -0.072 175.076 174.990 0.263 0.000 1.286 367 C CA -1.070 58.108 59.018 0.266 0.000 1.935 367 C CB 1.439 29.362 27.740 0.305 0.000 2.188 367 C HN 0.983 nan 8.230 nan 0.000 0.523 368 R N 0.114 120.691 120.500 0.127 0.000 2.778 368 R HA 0.739 5.080 4.340 0.001 0.000 0.277 368 R C -1.772 174.511 176.300 -0.028 0.000 0.977 368 R CA -0.216 55.855 56.100 -0.049 0.000 0.950 368 R CB 1.318 31.520 30.300 -0.163 0.000 1.165 368 R HN 0.805 nan 8.270 nan 0.000 0.474 369 D N 0.932 121.290 120.400 -0.070 0.000 2.389 369 D HA 0.125 4.765 4.640 0.001 0.000 0.256 369 D C -1.508 174.756 176.300 -0.061 0.000 1.239 369 D CA -0.487 53.503 54.000 -0.018 0.000 0.925 369 D CB 1.188 42.055 40.800 0.112 0.000 1.145 369 D HN 0.514 nan 8.370 nan 0.000 0.542 370 D N 2.491 122.850 120.400 -0.067 0.000 2.280 370 D HA 0.429 5.070 4.640 0.001 0.000 0.236 370 D C -0.685 175.591 176.300 -0.039 0.000 1.082 370 D CA -0.149 53.808 54.000 -0.071 0.000 0.834 370 D CB 1.221 41.976 40.800 -0.076 0.000 1.100 370 D HN 0.377 nan 8.370 nan 0.000 0.486 371 S N 1.213 116.895 115.700 -0.031 0.000 2.840 371 S HA 0.322 4.793 4.470 0.001 0.000 0.307 371 S C 1.219 175.811 174.600 -0.014 0.000 1.180 371 S CA -0.108 58.083 58.200 -0.016 0.000 0.846 371 S CB 0.630 63.827 63.200 -0.005 0.000 1.233 371 S HN 0.211 nan 8.310 nan 0.000 0.548 372 V N -0.983 118.927 119.914 -0.007 0.000 2.548 372 V HA 0.021 4.142 4.120 0.001 0.000 0.249 372 V C 1.832 177.925 176.094 -0.003 0.000 1.055 372 V CA 1.813 64.110 62.300 -0.005 0.000 1.065 372 V CB -1.496 30.326 31.823 -0.002 0.000 0.681 372 V HN 0.852 nan 8.190 nan 0.000 0.462 373 E N 1.468 121.668 120.200 0.000 0.000 2.333 373 E HA 0.321 4.671 4.350 0.001 0.000 0.198 373 E C 1.198 177.797 176.600 -0.002 0.000 1.007 373 E CA 0.710 57.112 56.400 0.003 0.000 0.845 373 E CB -0.237 29.470 29.700 0.011 0.000 0.766 373 E HN 0.908 nan 8.360 nan 0.000 0.507 374 G N 0.794 109.587 108.800 -0.012 0.000 2.371 374 G HA2 -0.065 3.896 3.960 0.001 0.000 0.663 374 G HA3 -0.065 3.896 3.960 0.001 0.000 0.663 374 G C -1.702 173.167 174.900 -0.052 0.000 1.311 374 G CA -0.675 44.411 45.100 -0.022 0.000 0.985 374 G HN 0.073 nan 8.290 nan 0.000 0.566 375 L N 1.126 122.300 121.223 -0.082 0.000 2.288 375 L HA 0.733 5.073 4.340 0.001 0.000 0.283 375 L C 0.686 177.380 176.870 -0.293 0.000 1.072 375 L CA -0.749 53.978 54.840 -0.189 0.000 0.862 375 L CB 0.017 41.974 42.059 -0.170 0.000 1.245 375 L HN 0.592 nan 8.230 nan 0.000 0.432 376 R N 3.909 124.241 120.500 -0.280 0.000 2.536 376 R HA 0.531 4.872 4.340 0.001 0.000 0.279 376 R C -1.208 174.842 176.300 -0.417 0.000 1.001 376 R CA -0.541 55.421 56.100 -0.230 0.000 1.027 376 R CB 1.371 31.651 30.300 -0.034 0.000 1.096 376 R HN 0.456 nan 8.270 nan 0.000 0.502 377 F N 1.510 121.463 119.950 0.005 0.000 2.458 377 F HA 0.393 4.920 4.527 0.000 0.000 0.336 377 F C -0.381 175.418 175.800 -0.002 0.000 1.114 377 F CA -0.525 57.495 58.000 0.033 0.000 0.987 377 F CB 1.164 40.137 39.000 -0.045 0.000 1.130 377 F HN 0.337 nan 8.300 nan 0.000 0.458 378 Y N 2.272 122.680 120.300 0.179 0.000 2.570 378 Y HA 0.467 5.017 4.550 0.000 0.000 0.345 378 Y C -2.295 173.678 175.900 0.122 0.000 1.014 378 Y CA -2.576 55.592 58.100 0.114 0.000 1.063 378 Y CB 1.936 40.437 38.460 0.068 0.000 1.272 378 Y HN 0.355 nan 8.280 nan 0.000 0.477 379 P HA -0.071 nan 4.420 nan 0.000 0.267 379 P C -0.607 176.800 177.300 0.179 0.000 1.200 379 P CA 0.091 63.299 63.100 0.180 0.000 0.772 379 P CB 0.492 32.268 31.700 0.127 0.000 0.855 380 N N 2.517 121.319 118.700 0.169 0.000 2.895 380 N HA 0.050 4.791 4.740 0.001 0.000 0.277 380 N C 0.888 176.465 175.510 0.112 0.000 1.185 380 N CA 0.219 53.380 53.050 0.185 0.000 1.106 380 N CB -0.786 37.810 38.487 0.181 0.000 1.422 380 N HN 0.341 nan 8.380 nan 0.000 0.521 381 L N 1.167 122.381 121.223 -0.016 0.000 2.201 381 L HA -0.125 4.215 4.340 0.001 0.000 0.212 381 L C 1.349 178.122 176.870 -0.161 0.000 1.105 381 L CA 0.855 55.614 54.840 -0.134 0.000 0.775 381 L CB -0.363 41.551 42.059 -0.242 0.000 0.913 381 L HN 0.388 nan 8.230 nan 0.000 0.440 382 F N -0.708 119.247 119.950 0.010 0.000 2.091 382 F HA -0.264 4.263 4.527 0.000 0.000 0.299 382 F C 2.311 178.116 175.800 0.007 0.000 1.103 382 F CA 0.996 58.997 58.000 0.002 0.000 1.228 382 F CB -0.448 38.549 39.000 -0.004 0.000 0.984 382 F HN 0.064 nan 8.300 nan 0.000 0.477 383 M N 0.293 120.010 119.600 0.196 0.000 2.628 383 M HA 0.105 4.585 4.480 0.001 0.000 0.232 383 M C 0.172 176.516 176.300 0.074 0.000 1.128 383 M CA 0.630 55.997 55.300 0.111 0.000 1.040 383 M CB -1.635 31.017 32.600 0.086 0.000 1.608 383 M HN 0.016 nan 8.290 nan 0.000 0.507 384 T N -1.293 113.293 114.554 0.055 0.000 2.724 384 T HA 0.607 4.957 4.350 0.001 0.000 0.274 384 T C -0.019 174.686 174.700 0.009 0.000 0.984 384 T CA -0.806 61.312 62.100 0.029 0.000 1.024 384 T CB 2.117 70.998 68.868 0.023 0.000 1.320 384 T HN 0.294 nan 8.240 nan 0.000 0.555 385 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 385 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481