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 1oed_1_B DATA FIRST_RESID 217 DATA SEQUENCE PLFYIVYTII PCILISILAI LVFYLPPDAG EKMSLSISAL LAVTVFLLLL DATA SEQUENCE ADKVPETSLS VPIIIRYLMF IMILVAFSVI LSVVVLNLHH RSXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXAMVAD RLFLYVFFVI CSIGTFSIFL DASHNVPPDN 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 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P C 0.000 176.978 177.300 -0.536 0.000 1.155 217 P CA 0.000 62.817 63.100 -0.472 0.000 0.800 217 P CB 0.000 31.479 31.700 -0.369 0.000 0.726 218 L N -0.679 120.367 121.223 -0.295 0.000 2.922 218 L HA -0.060 4.280 4.340 -0.000 0.000 0.255 218 L C 1.755 178.601 176.870 -0.040 0.000 1.165 218 L CA 0.705 55.475 54.840 -0.117 0.000 0.875 218 L CB -1.179 40.862 42.059 -0.030 0.000 1.075 218 L HN 0.134 nan 8.230 nan 0.000 0.453 219 F N -0.133 119.628 119.950 -0.315 0.000 2.010 219 F HA -0.292 4.235 4.527 -0.000 0.000 0.296 219 F C 2.439 177.951 175.800 -0.481 0.000 1.146 219 F CA 1.270 59.010 58.000 -0.433 0.000 1.181 219 F CB -0.623 38.071 39.000 -0.510 0.000 0.965 219 F HN 0.013 nan 8.300 nan 0.000 0.480 220 Y N 0.959 121.257 120.300 -0.003 0.000 2.293 220 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 220 Y C 2.513 178.397 175.900 -0.026 0.000 1.137 220 Y CA 0.665 58.764 58.100 -0.002 0.000 1.202 220 Y CB -0.528 37.996 38.460 0.106 0.000 0.990 220 Y HN 0.182 nan 8.280 nan 0.000 0.537 221 I N -1.967 118.678 120.570 0.126 0.000 2.264 221 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 221 I C 1.821 177.966 176.117 0.046 0.000 1.111 221 I CA 1.304 62.665 61.300 0.101 0.000 1.382 221 I CB -0.823 37.230 38.000 0.089 0.000 1.060 221 I HN -0.035 nan 8.210 nan 0.000 0.418 222 V N 0.752 120.637 119.914 -0.048 0.000 2.548 222 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 222 V C 2.298 178.458 176.094 0.110 0.000 1.055 222 V CA 1.823 64.105 62.300 -0.031 0.000 1.065 222 V CB -0.944 30.808 31.823 -0.118 0.000 0.681 222 V HN 0.495 nan 8.190 nan 0.000 0.462 223 Y N -0.035 120.348 120.300 0.138 0.000 2.286 223 Y HA -0.141 4.409 4.550 -0.000 0.000 0.293 223 Y C 2.820 178.776 175.900 0.093 0.000 1.124 223 Y CA 0.946 59.113 58.100 0.111 0.000 1.178 223 Y CB -0.434 38.103 38.460 0.129 0.000 1.010 223 Y HN 0.175 nan 8.280 nan 0.000 0.536 224 T N 0.967 115.670 114.554 0.248 0.000 2.746 224 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 224 T C 1.805 176.579 174.700 0.124 0.000 1.039 224 T CA 1.389 63.589 62.100 0.166 0.000 1.142 224 T CB -0.391 68.567 68.868 0.149 0.000 0.866 224 T HN 0.254 nan 8.240 nan 0.000 0.444 225 I N 0.573 121.208 120.570 0.107 0.000 2.286 225 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 225 I C 2.138 178.307 176.117 0.088 0.000 1.115 225 I CA 1.270 62.615 61.300 0.074 0.000 1.392 225 I CB -0.392 37.638 38.000 0.051 0.000 1.065 225 I HN 0.220 nan 8.210 nan 0.000 0.418 226 I N 0.712 121.354 120.570 0.119 0.000 2.493 226 I HA -0.132 4.038 4.170 -0.000 0.000 0.254 226 I C -0.470 175.709 176.117 0.103 0.000 1.160 226 I CA 0.918 62.286 61.300 0.114 0.000 1.445 226 I CB -1.488 36.600 38.000 0.147 0.000 1.086 226 I HN 0.201 nan 8.210 nan 0.000 0.433 227 P HA -0.069 nan 4.420 nan 0.000 0.216 227 P C 1.675 179.032 177.300 0.094 0.000 1.153 227 P CA 1.464 64.627 63.100 0.106 0.000 0.844 227 P CB -0.143 31.624 31.700 0.111 0.000 0.787 228 C N -1.250 118.101 119.300 0.085 0.000 2.457 228 C HA 0.009 4.469 4.460 -0.000 0.000 0.278 228 C C 2.704 177.731 174.990 0.063 0.000 1.309 228 C CA 0.181 59.242 59.018 0.071 0.000 1.735 228 C CB -1.773 26.006 27.740 0.065 0.000 1.992 228 C HN 0.099 nan 8.230 nan 0.000 0.493 229 I N 1.309 121.916 120.570 0.063 0.000 2.202 229 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 229 I C 2.391 178.539 176.117 0.052 0.000 1.091 229 I CA 1.494 62.827 61.300 0.056 0.000 1.368 229 I CB -0.929 37.105 38.000 0.056 0.000 1.058 229 I HN 0.266 nan 8.210 nan 0.000 0.410 230 L N -0.620 120.636 121.223 0.056 0.000 2.141 230 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 230 L C 2.416 179.304 176.870 0.030 0.000 1.094 230 L CA 1.137 56.005 54.840 0.047 0.000 0.763 230 L CB -0.450 41.644 42.059 0.057 0.000 0.908 230 L HN 0.177 nan 8.230 nan 0.000 0.437 231 I N -0.838 119.755 120.570 0.039 0.000 2.546 231 I HA -0.208 3.962 4.170 -0.000 0.000 0.255 231 I C 2.436 178.546 176.117 -0.012 0.000 1.163 231 I CA 0.750 62.056 61.300 0.011 0.000 1.457 231 I CB -0.042 37.980 38.000 0.036 0.000 1.092 231 I HN 0.144 nan 8.210 nan 0.000 0.434 232 S N 0.475 116.188 115.700 0.021 0.000 2.423 232 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 232 S C 2.009 176.615 174.600 0.010 0.000 1.014 232 S CA 0.845 59.067 58.200 0.036 0.000 0.965 232 S CB -0.111 63.132 63.200 0.071 0.000 0.785 232 S HN 0.399 nan 8.310 nan 0.000 0.495 233 I N 1.317 121.892 120.570 0.007 0.000 2.546 233 I HA -0.089 4.081 4.170 -0.000 0.000 0.255 233 I C 1.485 177.568 176.117 -0.057 0.000 1.163 233 I CA 0.838 62.143 61.300 0.009 0.000 1.457 233 I CB -0.024 37.990 38.000 0.023 0.000 1.092 233 I HN 0.289 nan 8.210 nan 0.000 0.434 234 L N 0.358 121.522 121.223 -0.098 0.000 2.072 234 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 234 L C 2.731 179.416 176.870 -0.308 0.000 1.079 234 L CA 1.358 56.099 54.840 -0.165 0.000 0.752 234 L CB -0.872 41.090 42.059 -0.162 0.000 0.906 234 L HN 0.176 nan 8.230 nan 0.000 0.436 235 A N -0.306 122.260 122.820 -0.423 0.000 1.935 235 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 235 A C 2.196 178.958 177.584 -1.370 0.000 1.178 235 A CA 0.706 52.102 52.037 -1.068 0.000 0.640 235 A CB -0.381 18.148 19.000 -0.784 0.000 0.825 235 A HN 0.206 nan 8.150 nan 0.000 0.447 236 I N 0.322 120.670 120.570 -0.370 0.000 2.179 236 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 236 I C 2.229 178.358 176.117 0.020 0.000 1.088 236 I CA 1.024 62.360 61.300 0.060 0.000 1.357 236 I CB -0.587 37.535 38.000 0.203 0.000 1.051 236 I HN 0.218 nan 8.210 nan 0.000 0.409 237 L N -1.002 120.192 121.223 -0.048 0.000 2.156 237 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 237 L C 2.592 179.379 176.870 -0.139 0.000 1.095 237 L CA 0.992 55.806 54.840 -0.044 0.000 0.770 237 L CB -0.737 41.280 42.059 -0.070 0.000 0.914 237 L HN 0.078 nan 8.230 nan 0.000 0.439 238 V N -0.113 119.634 119.914 -0.277 0.000 2.307 238 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 238 V C 2.305 178.359 176.094 -0.066 0.000 1.045 238 V CA 1.833 63.980 62.300 -0.256 0.000 1.024 238 V CB -0.410 31.171 31.823 -0.402 0.000 0.651 238 V HN 0.225 nan 8.190 nan 0.000 0.449 239 F N -1.454 118.488 119.950 -0.013 0.000 2.060 239 F HA -0.217 4.310 4.527 -0.000 0.000 0.295 239 F C 2.414 178.031 175.800 -0.303 0.000 1.120 239 F CA 2.034 59.970 58.000 -0.107 0.000 1.205 239 F CB -0.719 38.189 39.000 -0.153 0.000 0.986 239 F HN 0.084 nan 8.300 nan 0.000 0.470 240 Y N 0.625 120.642 120.300 -0.472 0.000 2.333 240 Y HA -0.245 4.305 4.550 -0.000 0.000 0.290 240 Y C 2.269 178.021 175.900 -0.247 0.000 1.144 240 Y CA 0.122 57.843 58.100 -0.632 0.000 1.228 240 Y CB 0.020 38.282 38.460 -0.329 0.000 0.985 240 Y HN 0.073 nan 8.280 nan 0.000 0.542 241 L N 1.085 122.260 121.223 -0.081 0.000 2.376 241 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 241 L C -1.354 175.466 176.870 -0.083 0.000 1.133 241 L CA 0.929 55.694 54.840 -0.126 0.000 0.816 241 L CB -1.037 40.949 42.059 -0.122 0.000 0.933 241 L HN 0.033 nan 8.230 nan 0.000 0.449 242 P HA 0.041 nan 4.420 nan 0.000 0.217 242 P C -1.447 175.874 177.300 0.035 0.000 1.154 242 P CA 1.026 64.130 63.100 0.006 0.000 0.841 242 P CB -1.068 30.722 31.700 0.150 0.000 0.790 243 P HA -0.109 nan 4.420 nan 0.000 0.216 243 P C 1.350 178.697 177.300 0.077 0.000 1.153 243 P CA 1.485 64.661 63.100 0.126 0.000 0.844 243 P CB -0.265 31.596 31.700 0.268 0.000 0.787 244 D N -0.800 119.605 120.400 0.008 0.000 2.249 244 D HA 0.149 4.789 4.640 -0.000 0.000 0.205 244 D C 0.470 176.735 176.300 -0.059 0.000 0.962 244 D CA 0.724 54.687 54.000 -0.062 0.000 0.860 244 D CB 0.287 40.951 40.800 -0.226 0.000 0.955 244 D HN 0.066 nan 8.370 nan 0.000 0.505 245 A N -0.550 122.235 122.820 -0.058 0.000 2.686 245 A HA 0.508 4.828 4.320 -0.000 0.000 0.299 245 A C 0.987 178.537 177.584 -0.056 0.000 1.151 245 A CA -0.062 51.942 52.037 -0.055 0.000 0.851 245 A CB 0.821 19.778 19.000 -0.072 0.000 1.448 245 A HN 0.039 nan 8.150 nan 0.000 0.404 246 G N 0.459 109.237 108.800 -0.037 0.000 2.422 246 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 246 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 246 G C 1.061 175.924 174.900 -0.063 0.000 1.146 246 G CA 1.225 46.300 45.100 -0.041 0.000 0.769 246 G HN 0.767 nan 8.290 nan 0.000 0.547 247 E N 1.037 121.207 120.200 -0.050 0.000 2.265 247 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 247 E C 2.319 178.880 176.600 -0.065 0.000 0.996 247 E CA 1.221 57.592 56.400 -0.048 0.000 0.832 247 E CB -0.039 29.640 29.700 -0.036 0.000 0.756 247 E HN 0.620 nan 8.360 nan 0.000 0.491 248 K N -0.135 120.216 120.400 -0.083 0.000 2.209 248 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 248 K C 1.817 178.343 176.600 -0.123 0.000 1.048 248 K CA 1.244 57.474 56.287 -0.095 0.000 0.940 248 K CB -0.295 32.144 32.500 -0.102 0.000 0.729 248 K HN -0.010 nan 8.250 nan 0.000 0.451 249 M N 2.234 121.733 119.600 -0.168 0.000 3.036 249 M HA -0.411 4.069 4.480 -0.000 0.000 0.265 249 M C 2.117 178.330 176.300 -0.144 0.000 1.007 249 M CA 2.843 57.999 55.300 -0.239 0.000 1.031 249 M CB -1.163 31.335 32.600 -0.169 0.000 1.317 249 M HN 0.517 nan 8.290 nan 0.000 0.511 250 S N -0.634 115.020 115.700 -0.077 0.000 2.399 250 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 250 S C 2.034 176.605 174.600 -0.048 0.000 1.022 250 S CA 1.431 59.606 58.200 -0.042 0.000 0.983 250 S CB -1.193 61.992 63.200 -0.025 0.000 0.803 250 S HN 0.707 nan 8.310 nan 0.000 0.480 251 L N 1.157 122.342 121.223 -0.063 0.000 2.131 251 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 251 L C 2.572 179.398 176.870 -0.074 0.000 1.092 251 L CA 1.703 56.505 54.840 -0.063 0.000 0.759 251 L CB -0.679 41.340 42.059 -0.068 0.000 0.903 251 L HN 0.504 nan 8.230 nan 0.000 0.435 252 S N -0.081 115.563 115.700 -0.093 0.000 2.382 252 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 252 S C 2.015 176.587 174.600 -0.046 0.000 1.027 252 S CA 0.959 59.106 58.200 -0.088 0.000 0.991 252 S CB -0.262 62.856 63.200 -0.136 0.000 0.823 252 S HN 0.439 nan 8.310 nan 0.000 0.469 253 I N 2.319 122.870 120.570 -0.031 0.000 2.163 253 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 253 I C 2.760 178.859 176.117 -0.031 0.000 1.085 253 I CA 1.949 63.243 61.300 -0.009 0.000 1.347 253 I CB -1.583 36.416 38.000 -0.002 0.000 1.044 253 I HN 0.557 nan 8.210 nan 0.000 0.408 254 S N 1.218 116.893 115.700 -0.042 0.000 2.407 254 S HA -0.219 4.251 4.470 -0.000 0.000 0.235 254 S C 2.189 176.739 174.600 -0.083 0.000 1.036 254 S CA 1.525 59.695 58.200 -0.050 0.000 1.013 254 S CB -0.495 62.678 63.200 -0.045 0.000 0.820 254 S HN 0.443 nan 8.310 nan 0.000 0.476 255 A N 1.686 124.447 122.820 -0.098 0.000 1.929 255 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 255 A C 2.350 179.839 177.584 -0.159 0.000 1.176 255 A CA 1.203 53.150 52.037 -0.151 0.000 0.628 255 A CB -0.727 18.187 19.000 -0.143 0.000 0.816 255 A HN 0.573 nan 8.150 nan 0.000 0.444 256 L N -0.500 120.670 121.223 -0.089 0.000 2.046 256 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 256 L C 2.562 179.393 176.870 -0.065 0.000 1.077 256 L CA 1.106 55.912 54.840 -0.056 0.000 0.747 256 L CB -0.702 41.358 42.059 0.001 0.000 0.896 256 L HN 0.380 nan 8.230 nan 0.000 0.432 257 L N -0.321 120.865 121.223 -0.061 0.000 1.976 257 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 257 L C 2.974 179.803 176.870 -0.069 0.000 1.071 257 L CA 1.286 56.103 54.840 -0.039 0.000 0.746 257 L CB -0.908 41.139 42.059 -0.020 0.000 0.890 257 L HN 0.223 nan 8.230 nan 0.000 0.432 258 A N 0.032 122.760 122.820 -0.154 0.000 1.859 258 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 258 A C 2.281 179.412 177.584 -0.757 0.000 1.198 258 A CA 2.275 54.079 52.037 -0.388 0.000 0.629 258 A CB -1.136 17.596 19.000 -0.447 0.000 0.830 258 A HN 0.215 nan 8.150 nan 0.000 0.446 259 V N -0.303 119.285 119.914 -0.543 0.000 2.720 259 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 259 V C 2.475 178.479 176.094 -0.151 0.000 1.082 259 V CA 2.293 64.344 62.300 -0.414 0.000 1.101 259 V CB -1.018 30.665 31.823 -0.234 0.000 0.693 259 V HN 0.644 nan 8.190 nan 0.000 0.479 260 T N -0.685 113.819 114.554 -0.082 0.000 3.031 260 T HA 0.003 4.353 4.350 -0.000 0.000 0.254 260 T C 1.854 176.609 174.700 0.091 0.000 1.060 260 T CA 0.985 63.096 62.100 0.019 0.000 1.135 260 T CB 0.354 69.231 68.868 0.014 0.000 0.896 260 T HN 0.323 nan 8.240 nan 0.000 0.472 261 V N 0.950 120.955 119.914 0.152 0.000 2.453 261 V HA -0.028 4.092 4.120 -0.000 0.000 0.247 261 V C 1.976 178.267 176.094 0.328 0.000 1.048 261 V CA 1.416 63.857 62.300 0.235 0.000 1.049 261 V CB -0.930 31.053 31.823 0.267 0.000 0.672 261 V HN 0.495 nan 8.190 nan 0.000 0.457 262 F N 0.047 119.999 119.950 0.005 0.000 2.102 262 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 262 F C 2.258 178.064 175.800 0.010 0.000 1.105 262 F CA 1.237 59.240 58.000 0.005 0.000 1.239 262 F CB -0.342 38.660 39.000 0.004 0.000 0.991 262 F HN 0.090 nan 8.300 nan 0.000 0.474 263 L N -0.096 121.262 121.223 0.224 0.000 2.093 263 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 263 L C 2.302 179.226 176.870 0.090 0.000 1.085 263 L CA 0.891 55.807 54.840 0.128 0.000 0.755 263 L CB -0.663 41.454 42.059 0.097 0.000 0.904 263 L HN 0.228 nan 8.230 nan 0.000 0.435 264 L N -0.434 120.843 121.223 0.089 0.000 2.141 264 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 264 L C 2.427 179.323 176.870 0.044 0.000 1.094 264 L CA 1.033 55.909 54.840 0.060 0.000 0.763 264 L CB -0.401 41.693 42.059 0.058 0.000 0.908 264 L HN 0.295 nan 8.230 nan 0.000 0.437 265 L N -0.669 120.581 121.223 0.046 0.000 2.179 265 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 265 L C 2.423 179.296 176.870 0.006 0.000 1.096 265 L CA 0.714 55.562 54.840 0.013 0.000 0.779 265 L CB -0.336 41.714 42.059 -0.014 0.000 0.922 265 L HN 0.271 nan 8.230 nan 0.000 0.443 266 L N -0.115 121.122 121.223 0.024 0.000 2.141 266 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 266 L C 2.857 179.739 176.870 0.019 0.000 1.094 266 L CA 1.006 55.859 54.840 0.022 0.000 0.763 266 L CB -0.732 41.356 42.059 0.049 0.000 0.908 266 L HN 0.230 nan 8.230 nan 0.000 0.437 267 A N -0.161 122.675 122.820 0.026 0.000 2.015 267 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 267 A C 1.844 179.434 177.584 0.009 0.000 1.163 267 A CA 1.708 53.758 52.037 0.021 0.000 0.646 267 A CB -0.318 18.696 19.000 0.024 0.000 0.806 267 A HN 0.347 nan 8.150 nan 0.000 0.448 268 D N 0.237 120.640 120.400 0.005 0.000 2.120 268 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 268 D C 2.051 178.344 176.300 -0.012 0.000 0.972 268 D CA 1.692 55.691 54.000 -0.002 0.000 0.837 268 D CB -0.372 40.426 40.800 -0.003 0.000 0.989 268 D HN 0.750 nan 8.370 nan 0.000 0.469 269 K N 0.967 121.356 120.400 -0.019 0.000 2.009 269 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 269 K C 1.911 178.488 176.600 -0.038 0.000 1.049 269 K CA 1.319 57.584 56.287 -0.036 0.000 0.929 269 K CB -0.719 31.752 32.500 -0.049 0.000 0.714 269 K HN -0.055 nan 8.250 nan 0.000 0.440 270 V N 2.073 121.973 119.914 -0.024 0.000 2.913 270 V HA -0.070 4.050 4.120 -0.000 0.000 0.260 270 V C -1.003 175.088 176.094 -0.004 0.000 1.098 270 V CA 1.150 63.443 62.300 -0.012 0.000 1.121 270 V CB -0.698 31.131 31.823 0.011 0.000 0.714 270 V HN 0.367 nan 8.190 nan 0.000 0.487 271 P HA -0.086 nan 4.420 nan 0.000 0.218 271 P C 1.448 178.746 177.300 -0.004 0.000 1.152 271 P CA 1.208 64.307 63.100 -0.002 0.000 0.826 271 P CB 0.167 31.866 31.700 -0.002 0.000 0.790 272 E N -0.810 119.385 120.200 -0.008 0.000 2.086 272 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 272 E C 1.926 178.526 176.600 -0.001 0.000 0.975 272 E CA 1.112 57.508 56.400 -0.005 0.000 0.813 272 E CB -0.779 28.915 29.700 -0.010 0.000 0.768 272 E HN 0.145 nan 8.360 nan 0.000 0.457 273 T N 1.236 115.785 114.554 -0.008 0.000 2.720 273 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 273 T C 2.217 176.932 174.700 0.025 0.000 1.037 273 T CA 1.685 63.789 62.100 0.006 0.000 1.144 273 T CB -0.323 68.533 68.868 -0.021 0.000 0.864 273 T HN 0.259 nan 8.240 nan 0.000 0.444 274 S N 2.203 117.913 115.700 0.016 0.000 2.383 274 S HA -0.054 4.416 4.470 -0.000 0.000 0.229 274 S C 2.079 176.686 174.600 0.011 0.000 1.030 274 S CA 0.924 59.132 58.200 0.014 0.000 1.002 274 S CB -0.956 62.247 63.200 0.005 0.000 0.829 274 S HN 0.463 nan 8.310 nan 0.000 0.467 275 L N 1.403 122.632 121.223 0.009 0.000 2.129 275 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 275 L C 2.761 179.639 176.870 0.013 0.000 1.087 275 L CA 1.430 56.275 54.840 0.008 0.000 0.757 275 L CB -0.833 41.230 42.059 0.006 0.000 0.896 275 L HN 0.367 nan 8.230 nan 0.000 0.434 276 S N -1.491 114.223 115.700 0.022 0.000 2.414 276 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 276 S C 0.534 175.149 174.600 0.026 0.000 1.022 276 S CA 0.407 58.624 58.200 0.028 0.000 0.958 276 S CB 0.417 63.644 63.200 0.045 0.000 0.797 276 S HN 0.138 nan 8.310 nan 0.000 0.493 277 V N 2.896 122.825 119.914 0.025 0.000 2.716 277 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 277 V C -2.884 173.215 176.094 0.009 0.000 1.129 277 V CA -1.615 60.694 62.300 0.016 0.000 0.926 277 V CB 1.789 33.624 31.823 0.021 0.000 1.051 277 V HN 0.059 nan 8.190 nan 0.000 0.458 278 P HA 0.694 nan 4.420 nan 0.000 0.276 278 P C -0.411 176.878 177.300 -0.018 0.000 1.230 278 P CA 0.010 63.104 63.100 -0.010 0.000 0.776 278 P CB 1.753 33.445 31.700 -0.013 0.000 0.888 279 I N 1.246 121.798 120.570 -0.030 0.000 2.959 279 I HA 0.156 4.326 4.170 -0.000 0.000 0.309 279 I C -0.997 175.076 176.117 -0.073 0.000 1.604 279 I CA -1.430 59.845 61.300 -0.043 0.000 0.932 279 I CB 1.478 39.459 38.000 -0.032 0.000 1.334 279 I HN 0.259 nan 8.210 nan 0.000 0.590 280 I N 3.387 123.898 120.570 -0.098 0.000 3.153 280 I HA -0.133 4.037 4.170 -0.000 0.000 0.330 280 I C 0.570 176.559 176.117 -0.213 0.000 1.198 280 I CA 0.562 61.756 61.300 -0.176 0.000 1.475 280 I CB -0.500 37.356 38.000 -0.241 0.000 1.295 280 I HN 0.424 nan 8.210 nan 0.000 0.540 281 I N 4.360 124.792 120.570 -0.229 0.000 3.228 281 I HA 0.008 4.177 4.170 -0.000 0.000 0.279 281 I C 2.283 178.219 176.117 -0.301 0.000 1.221 281 I CA 0.329 61.505 61.300 -0.206 0.000 1.458 281 I CB -1.212 36.690 38.000 -0.164 0.000 1.105 281 I HN 0.755 nan 8.210 nan 0.000 0.445 282 R N 1.057 121.264 120.500 -0.489 0.000 2.320 282 R HA -0.318 4.022 4.340 -0.000 0.000 0.194 282 R C 2.270 178.262 176.300 -0.512 0.000 1.075 282 R CA 2.972 58.620 56.100 -0.753 0.000 0.442 282 R CB -1.402 28.324 30.300 -0.956 0.000 0.754 282 R HN 0.388 nan 8.270 nan 0.000 0.265 283 Y N -0.129 120.045 120.300 -0.211 0.000 2.128 283 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 283 Y C 2.614 178.574 175.900 0.100 0.000 1.154 283 Y CA 0.376 58.551 58.100 0.126 0.000 1.149 283 Y CB -0.245 38.278 38.460 0.106 0.000 0.976 283 Y HN 0.288 nan 8.280 nan 0.000 0.505 284 L N 1.048 122.359 121.223 0.147 0.000 1.976 284 L HA -0.278 4.062 4.340 -0.000 0.000 0.209 284 L C 2.322 179.216 176.870 0.041 0.000 1.071 284 L CA 1.996 56.882 54.840 0.077 0.000 0.746 284 L CB -1.148 40.920 42.059 0.015 0.000 0.890 284 L HN 0.378 nan 8.230 nan 0.000 0.432 285 M N -1.935 117.625 119.600 -0.065 0.000 2.530 285 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 285 M C 1.710 178.025 176.300 0.025 0.000 1.067 285 M CA 1.645 56.883 55.300 -0.104 0.000 1.071 285 M CB -0.161 32.290 32.600 -0.248 0.000 1.405 285 M HN 0.232 nan 8.290 nan 0.000 0.478 286 F N -0.011 119.950 119.950 0.018 0.000 2.343 286 F HA 0.030 4.557 4.527 -0.000 0.000 0.286 286 F C 2.185 177.999 175.800 0.023 0.000 1.057 286 F CA 0.373 58.392 58.000 0.033 0.000 1.365 286 F CB 0.036 39.089 39.000 0.089 0.000 1.114 286 F HN 0.161 nan 8.300 nan 0.000 0.545 287 I N -0.259 120.460 120.570 0.249 0.000 2.493 287 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 287 I C 2.280 178.448 176.117 0.086 0.000 1.160 287 I CA 1.226 62.611 61.300 0.142 0.000 1.445 287 I CB -0.589 37.492 38.000 0.135 0.000 1.086 287 I HN 0.176 nan 8.210 nan 0.000 0.433 288 M N 0.703 120.344 119.600 0.068 0.000 2.099 288 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 288 M C 2.221 178.504 176.300 -0.028 0.000 1.067 288 M CA 1.814 57.124 55.300 0.018 0.000 1.124 288 M CB -0.674 31.925 32.600 -0.001 0.000 1.353 288 M HN 0.146 nan 8.290 nan 0.000 0.410 289 I N 1.707 122.253 120.570 -0.041 0.000 2.163 289 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 289 I C 2.604 178.614 176.117 -0.179 0.000 1.081 289 I CA 1.495 62.680 61.300 -0.192 0.000 1.353 289 I CB -1.002 36.914 38.000 -0.141 0.000 1.054 289 I HN 0.442 nan 8.210 nan 0.000 0.407 290 L N -0.418 120.794 121.223 -0.017 0.000 2.043 290 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 290 L C 2.641 179.558 176.870 0.079 0.000 1.075 290 L CA 0.897 55.772 54.840 0.058 0.000 0.752 290 L CB -1.101 40.995 42.059 0.063 0.000 0.891 290 L HN 0.012 nan 8.230 nan 0.000 0.432 291 V N 0.177 120.121 119.914 0.051 0.000 2.295 291 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 291 V C 2.802 178.937 176.094 0.068 0.000 1.049 291 V CA 1.922 64.259 62.300 0.063 0.000 1.024 291 V CB -0.606 31.247 31.823 0.050 0.000 0.648 291 V HN 0.496 nan 8.190 nan 0.000 0.447 292 A N -1.209 121.618 122.820 0.013 0.000 1.902 292 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 292 A C 2.172 179.853 177.584 0.161 0.000 1.181 292 A CA 1.917 53.959 52.037 0.008 0.000 0.623 292 A CB -0.680 18.234 19.000 -0.142 0.000 0.818 292 A HN 0.555 nan 8.150 nan 0.000 0.443 293 F N -0.731 119.248 119.950 0.048 0.000 2.234 293 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 293 F C 2.873 178.713 175.800 0.066 0.000 1.089 293 F CA 0.618 58.644 58.000 0.043 0.000 1.343 293 F CB 0.040 39.049 39.000 0.014 0.000 1.040 293 F HN 0.191 nan 8.300 nan 0.000 0.498 294 S N 0.088 115.955 115.700 0.278 0.000 2.368 294 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 294 S C 2.103 176.823 174.600 0.199 0.000 1.030 294 S CA 0.863 59.194 58.200 0.218 0.000 0.999 294 S CB -0.369 62.925 63.200 0.156 0.000 0.844 294 S HN 0.084 nan 8.310 nan 0.000 0.459 295 V N 1.623 121.640 119.914 0.171 0.000 2.255 295 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 295 V C 2.000 178.186 176.094 0.153 0.000 1.051 295 V CA 1.503 63.885 62.300 0.136 0.000 1.018 295 V CB -0.434 31.454 31.823 0.109 0.000 0.641 295 V HN 0.396 nan 8.190 nan 0.000 0.445 296 I N -0.774 119.918 120.570 0.202 0.000 2.928 296 I HA -0.067 4.103 4.170 -0.000 0.000 0.266 296 I C 1.986 178.184 176.117 0.135 0.000 1.234 296 I CA 1.019 62.428 61.300 0.182 0.000 1.483 296 I CB -0.735 37.426 38.000 0.269 0.000 1.097 296 I HN 0.206 nan 8.210 nan 0.000 0.455 297 L N -0.200 121.118 121.223 0.159 0.000 2.095 297 L HA -0.122 4.218 4.340 -0.000 0.000 0.204 297 L C 2.655 179.641 176.870 0.193 0.000 1.080 297 L CA 1.263 56.184 54.840 0.135 0.000 0.759 297 L CB -0.679 41.486 42.059 0.176 0.000 0.914 297 L HN 0.293 nan 8.230 nan 0.000 0.439 298 S N 0.466 116.315 115.700 0.248 0.000 2.374 298 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 298 S C 2.008 176.700 174.600 0.152 0.000 1.037 298 S CA 1.547 59.884 58.200 0.228 0.000 1.024 298 S CB -1.315 61.969 63.200 0.141 0.000 0.861 298 S HN 0.345 nan 8.310 nan 0.000 0.456 299 V N 0.144 120.127 119.914 0.114 0.000 2.407 299 V HA -0.042 4.078 4.120 -0.000 0.000 0.248 299 V C 2.245 178.375 176.094 0.061 0.000 1.055 299 V CA 1.632 63.980 62.300 0.081 0.000 1.049 299 V CB -1.148 30.719 31.823 0.072 0.000 0.662 299 V HN 0.420 nan 8.190 nan 0.000 0.455 300 V N 1.141 121.078 119.914 0.039 0.000 2.407 300 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 300 V C 2.871 178.917 176.094 -0.080 0.000 1.041 300 V CA 1.815 64.098 62.300 -0.028 0.000 1.040 300 V CB 0.024 31.802 31.823 -0.075 0.000 0.671 300 V HN 0.625 nan 8.190 nan 0.000 0.455 301 V N -0.285 119.595 119.914 -0.057 0.000 2.392 301 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 301 V C 2.352 178.355 176.094 -0.151 0.000 1.059 301 V CA 2.413 64.592 62.300 -0.202 0.000 1.051 301 V CB -0.767 31.136 31.823 0.133 0.000 0.658 301 V HN 0.477 nan 8.190 nan 0.000 0.455 302 L N 1.504 122.783 121.223 0.092 0.000 2.056 302 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 302 L C 2.296 179.267 176.870 0.169 0.000 1.078 302 L CA 2.573 57.516 54.840 0.172 0.000 0.749 302 L CB -1.375 40.758 42.059 0.124 0.000 0.901 302 L HN 0.459 nan 8.230 nan 0.000 0.433 303 N N -0.212 118.548 118.700 0.100 0.000 2.207 303 N HA -0.164 4.576 4.740 -0.000 0.000 0.182 303 N C 1.949 177.481 175.510 0.036 0.000 1.020 303 N CA 1.614 54.737 53.050 0.121 0.000 0.858 303 N CB -0.329 38.199 38.487 0.068 0.000 0.991 303 N HN 0.495 nan 8.380 nan 0.000 0.427 304 L N -0.124 121.061 121.223 -0.063 0.000 2.127 304 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 304 L C 1.807 178.639 176.870 -0.062 0.000 1.089 304 L CA 1.560 56.318 54.840 -0.136 0.000 0.757 304 L CB -0.210 41.685 42.059 -0.273 0.000 0.899 304 L HN 0.358 nan 8.230 nan 0.000 0.434 305 H N -2.899 116.194 119.070 0.038 0.000 2.431 305 H HA -0.129 4.427 4.556 -0.000 0.000 0.295 305 H C 2.011 177.379 175.328 0.067 0.000 1.038 305 H CA 0.975 57.052 56.048 0.049 0.000 1.360 305 H CB 0.139 29.942 29.762 0.068 0.000 1.433 305 H HN 0.457 nan 8.280 nan 0.000 0.536 306 H N 1.205 120.350 119.070 0.125 0.000 2.276 306 H HA -0.158 4.398 4.556 -0.000 0.000 0.301 306 H C 2.500 177.853 175.328 0.043 0.000 1.073 306 H CA 1.466 57.554 56.048 0.067 0.000 1.311 306 H CB 0.193 29.981 29.762 0.043 0.000 1.379 306 H HN 0.100 nan 8.280 nan 0.000 0.494 307 R N 1.682 121.978 120.500 -0.340 0.000 2.140 307 R HA -0.142 4.198 4.340 -0.000 0.000 0.250 307 R C 1.565 177.717 176.300 -0.246 0.000 1.150 307 R CA 1.469 57.338 56.100 -0.385 0.000 0.966 307 R CB -0.908 29.293 30.300 -0.165 0.000 0.869 307 R HN 0.208 nan 8.270 nan 0.000 0.445 433 M N 0.062 119.693 119.600 0.052 0.000 2.175 433 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 433 M C 1.874 178.200 176.300 0.043 0.000 1.063 433 M CA 1.736 57.063 55.300 0.045 0.000 1.119 433 M CB -0.180 32.436 32.600 0.026 0.000 1.377 433 M HN 0.252 nan 8.290 nan 0.000 0.415 434 V N 0.219 120.151 119.914 0.030 0.000 2.379 434 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 434 V C 2.617 178.730 176.094 0.031 0.000 1.044 434 V CA 1.854 64.158 62.300 0.006 0.000 1.036 434 V CB -1.077 30.732 31.823 -0.022 0.000 0.664 434 V HN 0.478 nan 8.190 nan 0.000 0.453 435 A N 0.182 123.043 122.820 0.068 0.000 1.877 435 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 435 A C 1.970 179.683 177.584 0.215 0.000 1.186 435 A CA 2.096 54.205 52.037 0.120 0.000 0.620 435 A CB -0.700 18.386 19.000 0.143 0.000 0.822 435 A HN 0.534 nan 8.150 nan 0.000 0.443 436 D N -0.969 119.549 120.400 0.197 0.000 2.182 436 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 436 D C 2.069 178.472 176.300 0.171 0.000 0.986 436 D CA 1.540 55.669 54.000 0.215 0.000 0.847 436 D CB -0.208 40.674 40.800 0.137 0.000 0.942 436 D HN 0.450 nan 8.370 nan 0.000 0.467 437 R N 0.276 120.848 120.500 0.121 0.000 2.080 437 R HA 0.042 4.382 4.340 -0.000 0.000 0.222 437 R C 1.966 178.339 176.300 0.121 0.000 1.107 437 R CA 0.507 56.661 56.100 0.091 0.000 0.980 437 R CB -0.545 29.775 30.300 0.034 0.000 0.879 437 R HN 0.137 nan 8.270 nan 0.000 0.439 438 L N 0.015 121.288 121.223 0.084 0.000 2.492 438 L HA 0.182 4.522 4.340 -0.000 0.000 0.223 438 L C 1.508 178.472 176.870 0.157 0.000 1.132 438 L CA 1.236 56.094 54.840 0.030 0.000 0.850 438 L CB -0.238 41.760 42.059 -0.102 0.000 0.966 438 L HN 0.281 nan 8.230 nan 0.000 0.454 439 F N -1.628 118.352 119.950 0.050 0.000 2.262 439 F HA -0.059 4.468 4.527 -0.000 0.000 0.292 439 F C 1.981 177.866 175.800 0.141 0.000 1.081 439 F CA 0.374 58.427 58.000 0.089 0.000 1.355 439 F CB 0.319 39.377 39.000 0.097 0.000 1.069 439 F HN -0.023 nan 8.300 nan 0.000 0.506 440 L N -0.079 121.301 121.223 0.261 0.000 2.027 440 L HA -0.271 4.069 4.340 -0.000 0.000 0.206 440 L C 2.452 179.429 176.870 0.178 0.000 1.074 440 L CA 1.826 56.763 54.840 0.160 0.000 0.745 440 L CB -0.875 41.243 42.059 0.098 0.000 0.898 440 L HN 0.327 nan 8.230 nan 0.000 0.433 441 Y N -0.216 120.126 120.300 0.070 0.000 2.224 441 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 441 Y C 2.274 178.097 175.900 -0.129 0.000 1.146 441 Y CA 1.572 59.688 58.100 0.026 0.000 1.182 441 Y CB -0.368 38.066 38.460 -0.043 0.000 0.983 441 Y HN -0.151 nan 8.280 nan 0.000 0.524 442 V N 1.279 121.183 119.914 -0.017 0.000 2.223 442 V HA -0.309 3.811 4.120 -0.000 0.000 0.244 442 V C 2.304 178.343 176.094 -0.092 0.000 1.045 442 V CA 2.244 64.418 62.300 -0.211 0.000 1.000 442 V CB -1.155 30.517 31.823 -0.251 0.000 0.635 442 V HN 0.686 nan 8.190 nan 0.000 0.445 443 F N 0.812 120.770 119.950 0.013 0.000 2.043 443 F HA -0.372 4.155 4.527 -0.000 0.000 0.297 443 F C 2.310 178.078 175.800 -0.053 0.000 1.118 443 F CA 2.598 60.601 58.000 0.005 0.000 1.202 443 F CB -0.507 38.457 39.000 -0.059 0.000 0.965 443 F HN 0.242 nan 8.300 nan 0.000 0.482 444 F N 0.933 120.387 119.950 -0.826 0.000 2.126 444 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 444 F C 1.916 177.363 175.800 -0.589 0.000 1.096 444 F CA 1.726 59.179 58.000 -0.912 0.000 1.255 444 F CB -0.680 37.928 39.000 -0.653 0.000 0.997 444 F HN -0.084 nan 8.300 nan 0.000 0.479 445 V N 0.820 120.053 119.914 -1.135 0.000 2.295 445 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 445 V C 2.339 178.060 176.094 -0.621 0.000 1.049 445 V CA 1.687 63.297 62.300 -1.150 0.000 1.024 445 V CB -0.584 30.489 31.823 -1.249 0.000 0.648 445 V HN 0.487 nan 8.190 nan 0.000 0.447 446 I N 0.661 121.019 120.570 -0.354 0.000 2.500 446 I HA -0.149 4.021 4.170 -0.000 0.000 0.252 446 I C 2.654 178.711 176.117 -0.100 0.000 1.142 446 I CA 1.947 63.163 61.300 -0.139 0.000 1.451 446 I CB -0.946 37.076 38.000 0.038 0.000 1.093 446 I HN 0.630 nan 8.210 nan 0.000 0.430 447 C N -0.734 118.533 119.300 -0.056 0.000 2.425 447 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 447 C C 3.019 177.904 174.990 -0.176 0.000 1.280 447 C CA 1.263 60.278 59.018 -0.005 0.000 1.744 447 C CB -1.307 26.514 27.740 0.134 0.000 1.989 447 C HN 0.535 nan 8.230 nan 0.000 0.491 448 S N 1.262 116.729 115.700 -0.387 0.000 2.371 448 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 448 S C 1.919 175.820 174.600 -1.164 0.000 1.036 448 S CA 1.237 58.957 58.200 -0.800 0.000 0.965 448 S CB -0.523 62.184 63.200 -0.823 0.000 0.845 448 S HN 0.786 nan 8.310 nan 0.000 0.475 449 I N -0.176 119.961 120.570 -0.723 0.000 2.226 449 I HA 0.015 4.185 4.170 -0.000 0.000 0.245 449 I C 2.308 178.331 176.117 -0.157 0.000 1.100 449 I CA 1.877 62.967 61.300 -0.350 0.000 1.374 449 I CB -1.344 36.570 38.000 -0.144 0.000 1.057 449 I HN 0.351 nan 8.210 nan 0.000 0.413 450 G N 0.255 108.969 108.800 -0.142 0.000 2.403 450 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 450 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 450 G C 1.616 176.502 174.900 -0.023 0.000 1.154 450 G CA 1.160 46.229 45.100 -0.052 0.000 0.784 450 G HN 0.405 nan 8.290 nan 0.000 0.538 451 T N 0.078 114.597 114.554 -0.058 0.000 2.777 451 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 451 T C 2.042 176.908 174.700 0.276 0.000 1.040 451 T CA 0.758 62.895 62.100 0.061 0.000 1.141 451 T CB -0.317 68.570 68.868 0.030 0.000 0.868 451 T HN 0.371 nan 8.240 nan 0.000 0.444 452 F N 1.396 121.360 119.950 0.024 0.000 2.113 452 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 452 F C 3.048 178.751 175.800 -0.162 0.000 1.103 452 F CA 0.847 58.849 58.000 0.003 0.000 1.248 452 F CB -0.427 38.548 39.000 -0.042 0.000 0.999 452 F HN 0.279 nan 8.300 nan 0.000 0.475 453 S N 0.773 116.463 115.700 -0.018 0.000 2.382 453 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 453 S C 1.742 176.234 174.600 -0.180 0.000 1.027 453 S CA 0.997 59.039 58.200 -0.264 0.000 0.991 453 S CB -1.031 62.083 63.200 -0.142 0.000 0.823 453 S HN 0.365 nan 8.310 nan 0.000 0.469 454 I N 0.644 121.198 120.570 -0.027 0.000 2.315 454 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 454 I C 2.299 178.491 176.117 0.125 0.000 1.117 454 I CA 1.313 62.622 61.300 0.015 0.000 1.404 454 I CB -0.297 37.725 38.000 0.038 0.000 1.071 454 I HN 0.357 nan 8.210 nan 0.000 0.419 455 F N 1.331 121.265 119.950 -0.026 0.000 2.102 455 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 455 F C 2.272 178.083 175.800 0.019 0.000 1.105 455 F CA 1.212 59.218 58.000 0.010 0.000 1.239 455 F CB 0.068 39.085 39.000 0.028 0.000 0.991 455 F HN -0.072 nan 8.300 nan 0.000 0.474 456 L N 0.384 121.566 121.223 -0.070 0.000 2.013 456 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 456 L C 2.053 179.143 176.870 0.367 0.000 1.073 456 L CA 1.605 56.390 54.840 -0.091 0.000 0.753 456 L CB -1.014 40.275 42.059 -1.285 0.000 0.890 456 L HN 0.143 nan 8.230 nan 0.000 0.432 457 D N 0.295 120.788 120.400 0.156 0.000 2.117 457 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 457 D C 2.264 178.750 176.300 0.311 0.000 0.987 457 D CA 1.578 55.619 54.000 0.069 0.000 0.829 457 D CB -0.130 40.465 40.800 -0.343 0.000 0.961 457 D HN 0.365 nan 8.370 nan 0.000 0.460 458 A N 0.514 123.493 122.820 0.266 0.000 1.873 458 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 458 A C 2.343 180.124 177.584 0.329 0.000 1.186 458 A CA 1.967 54.170 52.037 0.277 0.000 0.616 458 A CB -0.710 18.456 19.000 0.276 0.000 0.823 458 A HN 0.226 nan 8.150 nan 0.000 0.442 459 S N -1.492 114.450 115.700 0.405 0.000 2.383 459 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 459 S C 2.037 176.798 174.600 0.268 0.000 1.026 459 S CA 1.677 60.057 58.200 0.301 0.000 0.981 459 S CB -0.503 62.712 63.200 0.025 0.000 0.818 459 S HN 0.766 nan 8.310 nan 0.000 0.472 460 H N 2.134 121.355 119.070 0.251 0.000 2.326 460 H HA 0.071 4.627 4.556 -0.000 0.000 0.301 460 H C 2.050 177.452 175.328 0.124 0.000 1.081 460 H CA 2.151 58.309 56.048 0.183 0.000 1.334 460 H CB -0.784 29.129 29.762 0.250 0.000 1.385 460 H HN 0.537 nan 8.280 nan 0.000 0.504 461 N N -0.375 118.387 118.700 0.103 0.000 2.381 461 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 461 N C 1.467 176.955 175.510 -0.036 0.000 1.025 461 N CA 0.965 53.996 53.050 -0.031 0.000 0.888 461 N CB 0.231 38.776 38.487 0.097 0.000 0.965 461 N HN 0.214 nan 8.380 nan 0.000 0.438 462 V N 1.911 121.842 119.914 0.028 0.000 2.426 462 V HA -0.002 4.118 4.120 -0.000 0.000 0.242 462 V C -0.850 175.243 176.094 -0.001 0.000 1.036 462 V CA 1.082 63.399 62.300 0.028 0.000 1.044 462 V CB -0.685 31.184 31.823 0.075 0.000 0.688 462 V HN 0.303 nan 8.190 nan 0.000 0.462 463 P HA -0.066 nan 4.420 nan 0.000 0.213 463 P C -1.427 175.841 177.300 -0.054 0.000 1.170 463 P CA 2.134 65.236 63.100 0.003 0.000 0.893 463 P CB -1.446 30.287 31.700 0.055 0.000 0.784 464 P HA -0.130 nan 4.420 nan 0.000 0.220 464 P C 1.543 178.754 177.300 -0.148 0.000 1.148 464 P CA 1.396 64.375 63.100 -0.201 0.000 0.803 464 P CB -0.520 30.854 31.700 -0.543 0.000 0.782 465 D N -1.079 119.240 120.400 -0.135 0.000 2.144 465 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 465 D C 0.687 176.956 176.300 -0.053 0.000 0.984 465 D CA 0.857 54.806 54.000 -0.085 0.000 0.834 465 D CB -0.401 40.363 40.800 -0.061 0.000 0.955 465 D HN 0.065 nan 8.370 nan 0.000 0.465 466 N N 0.000 118.676 118.700 -0.041 0.000 1.763 466 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 466 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 466 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 466 N HN 0.000 nan 8.380 nan 0.000 0.667