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 3gd2_1_A DATA FIRST_RESID 244 DATA SEQUENCE GSTPDQQTLL HFIMDSYNKQ RMPQEITNKI LKEEXSAEEN FLILTEMATN DATA SEQUENCE HVQVLVEFTK KLPGFQTLDH EDQIALLKGS AVEAMFLRSA EIFNKXLPSG DATA SEQUENCE HSDLLEERIR NSGISDEYIT PMFSFYKSIG ELKMTQEEYA LLTAIVILSP DATA SEQUENCE DRQYIKDREA VEKLQEPLLD VLQKLCKIHQ PENPQHFAEL LGRLTELRTF DATA SEQUENCE NHHHAEMLMS WRVNDHKFTP LLEEIWDVQ 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 244 G HA2 0.000 nan 3.960 nan 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 244 G C 0.000 174.880 174.900 -0.033 0.000 0.946 244 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 245 S N 0.324 116.009 115.700 -0.025 0.000 2.562 245 S HA 0.811 5.281 4.470 0.000 0.000 0.275 245 S C 0.899 175.498 174.600 -0.001 0.000 1.281 245 S CA 0.240 58.434 58.200 -0.010 0.000 1.045 245 S CB 0.568 63.770 63.200 0.003 0.000 0.962 245 S HN 1.890 nan 8.310 nan 0.000 0.503 246 T N 0.470 115.025 114.554 0.002 0.000 2.828 246 T HA 0.508 4.858 4.350 0.000 0.000 0.290 246 T C -1.773 172.935 174.700 0.015 0.000 1.019 246 T CA -1.198 60.906 62.100 0.006 0.000 1.031 246 T CB 0.880 69.751 68.868 0.006 0.000 1.001 246 T HN 0.365 nan 8.240 nan 0.000 0.531 247 P HA 0.011 nan 4.420 nan 0.000 0.221 247 P C 0.831 178.146 177.300 0.026 0.000 1.150 247 P CA 0.852 63.964 63.100 0.020 0.000 0.800 247 P CB 0.091 31.800 31.700 0.015 0.000 0.787 248 D N -0.544 119.871 120.400 0.025 0.000 2.234 248 D HA -0.077 4.563 4.640 0.000 0.000 0.205 248 D C 2.156 178.480 176.300 0.040 0.000 0.962 248 D CA 0.863 54.881 54.000 0.031 0.000 0.855 248 D CB -0.121 40.694 40.800 0.025 0.000 0.951 248 D HN 0.133 nan 8.370 nan 0.000 0.500 249 Q N -0.832 118.989 119.800 0.034 0.000 2.137 249 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 249 Q C 2.459 178.490 176.000 0.052 0.000 0.960 249 Q CA 1.458 57.285 55.803 0.039 0.000 0.847 249 Q CB -0.161 28.593 28.738 0.027 0.000 0.915 249 Q HN 0.374 nan 8.270 nan 0.000 0.448 250 Q N 0.480 120.308 119.800 0.047 0.000 2.135 250 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 250 Q C 2.133 178.175 176.000 0.069 0.000 0.981 250 Q CA 2.197 58.032 55.803 0.054 0.000 0.856 250 Q CB -1.900 26.863 28.738 0.041 0.000 0.902 250 Q HN 0.687 nan 8.270 nan 0.000 0.425 251 T N 0.159 114.754 114.554 0.068 0.000 2.788 251 T HA 0.075 4.425 4.350 0.000 0.000 0.268 251 T C 1.992 176.784 174.700 0.153 0.000 1.044 251 T CA 1.706 63.858 62.100 0.086 0.000 1.139 251 T CB -0.278 68.631 68.868 0.069 0.000 0.867 251 T HN 0.373 nan 8.240 nan 0.000 0.454 252 L N 0.123 121.430 121.223 0.139 0.000 1.994 252 L HA 0.064 4.404 4.340 0.000 0.000 0.208 252 L C 2.415 179.376 176.870 0.152 0.000 1.071 252 L CA 1.391 56.321 54.840 0.151 0.000 0.745 252 L CB -0.542 41.569 42.059 0.086 0.000 0.892 252 L HN 0.401 nan 8.230 nan 0.000 0.431 253 L N -0.614 120.680 121.223 0.119 0.000 2.017 253 L HA -0.187 4.153 4.340 0.000 0.000 0.208 253 L C 2.863 179.819 176.870 0.144 0.000 1.073 253 L CA 2.668 57.577 54.840 0.114 0.000 0.745 253 L CB -1.402 40.714 42.059 0.094 0.000 0.894 253 L HN 0.537 nan 8.230 nan 0.000 0.432 254 H N -1.969 117.187 119.070 0.143 0.000 2.319 254 H HA -0.268 4.288 4.556 0.000 0.000 0.299 254 H C 1.987 177.448 175.328 0.221 0.000 1.092 254 H CA 2.068 58.202 56.048 0.143 0.000 1.302 254 H CB -1.315 28.505 29.762 0.096 0.000 1.373 254 H HN 0.438 nan 8.280 nan 0.000 0.497 255 F N 1.029 121.013 119.950 0.056 0.000 2.091 255 F HA -0.145 4.382 4.527 0.000 0.000 0.299 255 F C 2.435 178.285 175.800 0.085 0.000 1.103 255 F CA 1.770 59.803 58.000 0.055 0.000 1.228 255 F CB -0.911 38.109 39.000 0.034 0.000 0.984 255 F HN 0.377 nan 8.300 nan 0.000 0.477 256 I N -0.759 119.967 120.570 0.260 0.000 2.202 256 I HA -0.345 3.825 4.170 0.000 0.000 0.242 256 I C 2.417 178.721 176.117 0.311 0.000 1.091 256 I CA 0.953 62.364 61.300 0.186 0.000 1.368 256 I CB -0.355 37.711 38.000 0.109 0.000 1.058 256 I HN 0.063 nan 8.210 nan 0.000 0.410 257 M N -0.203 119.539 119.600 0.236 0.000 2.159 257 M HA -0.240 4.240 4.480 0.000 0.000 0.263 257 M C 1.907 178.360 176.300 0.254 0.000 1.063 257 M CA 1.740 57.175 55.300 0.226 0.000 1.110 257 M CB -1.400 31.291 32.600 0.151 0.000 1.374 257 M HN 0.236 nan 8.290 nan 0.000 0.411 258 D N 0.118 120.664 120.400 0.243 0.000 2.097 258 D HA -0.103 4.537 4.640 0.000 0.000 0.195 258 D C 1.847 178.299 176.300 0.252 0.000 0.989 258 D CA 1.674 55.803 54.000 0.215 0.000 0.827 258 D CB 0.283 41.201 40.800 0.196 0.000 0.966 258 D HN 0.203 nan 8.370 nan 0.000 0.456 259 S N -1.046 114.860 115.700 0.343 0.000 2.368 259 S HA -0.173 4.297 4.470 0.000 0.000 0.225 259 S C 1.692 176.538 174.600 0.411 0.000 1.030 259 S CA 0.766 59.185 58.200 0.365 0.000 0.999 259 S CB -0.588 62.807 63.200 0.325 0.000 0.844 259 S HN 0.387 nan 8.310 nan 0.000 0.459 260 Y N 3.080 123.554 120.300 0.289 0.000 2.145 260 Y HA -0.117 4.433 4.550 0.000 0.000 0.286 260 Y C 1.978 177.865 175.900 -0.022 0.000 1.145 260 Y CA 1.402 59.504 58.100 0.003 0.000 1.148 260 Y CB -0.385 38.061 38.460 -0.024 0.000 0.981 260 Y HN 0.217 nan 8.280 nan 0.000 0.507 261 N N 0.020 118.793 118.700 0.123 0.000 2.494 261 N HA -0.073 4.667 4.740 0.000 0.000 0.182 261 N C 1.511 177.019 175.510 -0.004 0.000 1.076 261 N CA 1.278 54.345 53.050 0.028 0.000 0.908 261 N CB -0.315 38.221 38.487 0.081 0.000 0.967 261 N HN 0.419 nan 8.380 nan 0.000 0.449 262 K N 0.598 121.016 120.400 0.031 0.000 2.591 262 K HA 0.302 4.622 4.320 0.000 0.000 0.197 262 K C 0.670 177.260 176.600 -0.018 0.000 1.026 262 K CA 0.728 57.031 56.287 0.026 0.000 1.127 262 K CB -0.888 31.657 32.500 0.075 0.000 0.871 262 K HN 0.459 nan 8.250 nan 0.000 0.507 263 Q N -0.907 118.847 119.800 -0.077 0.000 2.331 263 Q HA 0.645 4.985 4.340 0.000 0.000 0.249 263 Q C -0.385 175.528 176.000 -0.145 0.000 0.913 263 Q CA -0.258 55.482 55.803 -0.105 0.000 0.874 263 Q CB 0.378 29.044 28.738 -0.119 0.000 1.384 263 Q HN 1.143 nan 8.270 nan 0.000 0.427 264 R N 0.961 121.397 120.500 -0.106 0.000 2.873 264 R HA 0.984 5.324 4.340 0.000 0.000 0.264 264 R C 0.096 176.345 176.300 -0.084 0.000 1.026 264 R CA -0.206 55.831 56.100 -0.104 0.000 1.002 264 R CB 1.340 31.592 30.300 -0.079 0.000 1.174 264 R HN 1.405 nan 8.270 nan 0.000 0.488 265 M N 2.591 122.145 119.600 -0.077 0.000 2.162 265 M HA 0.365 4.845 4.480 0.000 0.000 0.356 265 M C -1.970 174.302 176.300 -0.046 0.000 1.303 265 M CA -1.230 54.035 55.300 -0.059 0.000 1.116 265 M CB 1.155 33.721 32.600 -0.057 0.000 1.632 265 M HN 0.451 nan 8.290 nan 0.000 0.469 266 P HA -0.009 nan 4.420 nan 0.000 0.263 266 P C 0.185 177.468 177.300 -0.027 0.000 1.168 266 P CA 0.469 63.550 63.100 -0.032 0.000 0.759 266 P CB 0.494 32.176 31.700 -0.031 0.000 0.782 267 Q N 3.849 123.637 119.800 -0.019 0.000 2.050 267 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 267 Q C 1.806 177.795 176.000 -0.019 0.000 0.980 267 Q CA 2.006 57.804 55.803 -0.009 0.000 0.840 267 Q CB -1.350 27.388 28.738 -0.001 0.000 0.898 267 Q HN 0.736 nan 8.270 nan 0.000 0.424 268 E N 0.411 120.599 120.200 -0.021 0.000 2.169 268 E HA -0.222 4.128 4.350 0.000 0.000 0.202 268 E C 1.982 178.562 176.600 -0.035 0.000 1.016 268 E CA 1.804 58.189 56.400 -0.025 0.000 0.817 268 E CB -0.602 29.086 29.700 -0.021 0.000 0.736 268 E HN 0.758 nan 8.360 nan 0.000 0.462 269 I N 1.665 122.212 120.570 -0.038 0.000 2.296 269 I HA -0.163 4.007 4.170 0.000 0.000 0.242 269 I C 2.582 178.657 176.117 -0.070 0.000 1.087 269 I CA 1.606 62.877 61.300 -0.048 0.000 1.393 269 I CB -0.636 37.338 38.000 -0.044 0.000 1.093 269 I HN 0.115 nan 8.210 nan 0.000 0.421 270 T N -0.878 113.634 114.554 -0.070 0.000 2.962 270 T HA -0.064 4.286 4.350 0.000 0.000 0.270 270 T C 1.596 176.183 174.700 -0.189 0.000 1.088 270 T CA 0.880 62.916 62.100 -0.106 0.000 1.127 270 T CB -0.480 68.367 68.868 -0.034 0.000 0.883 270 T HN 0.211 nan 8.240 nan 0.000 0.493 271 N N 1.675 120.306 118.700 -0.114 0.000 2.364 271 N HA -0.017 4.723 4.740 0.000 0.000 0.183 271 N C 1.645 177.075 175.510 -0.133 0.000 1.022 271 N CA 0.791 53.773 53.050 -0.113 0.000 0.883 271 N CB -0.138 38.322 38.487 -0.046 0.000 0.965 271 N HN 0.571 nan 8.380 nan 0.000 0.438 272 K N 0.468 120.798 120.400 -0.117 0.000 2.288 272 K HA 0.064 4.384 4.320 0.000 0.000 0.201 272 K C 1.813 178.345 176.600 -0.114 0.000 1.048 272 K CA 0.427 56.659 56.287 -0.092 0.000 0.956 272 K CB 0.057 32.517 32.500 -0.066 0.000 0.746 272 K HN 0.210 nan 8.250 nan 0.000 0.461 273 I N 0.699 121.156 120.570 -0.188 0.000 2.361 273 I HA -0.261 3.909 4.170 0.000 0.000 0.251 273 I C 2.147 178.158 176.117 -0.175 0.000 1.133 273 I CA 0.774 61.955 61.300 -0.197 0.000 1.413 273 I CB -0.082 37.730 38.000 -0.313 0.000 1.073 273 I HN 0.093 nan 8.210 nan 0.000 0.424 274 L N 0.949 122.043 121.223 -0.215 0.000 2.121 274 L HA -0.003 4.337 4.340 0.000 0.000 0.200 274 L C 2.713 179.554 176.870 -0.047 0.000 1.077 274 L CA 2.254 57.032 54.840 -0.102 0.000 0.766 274 L CB -1.000 41.013 42.059 -0.078 0.000 0.931 274 L HN 0.064 nan 8.230 nan 0.000 0.452 275 K N -0.197 120.172 120.400 -0.051 0.000 1.984 275 K HA -0.011 4.309 4.320 0.000 0.000 0.209 275 K C 1.134 177.720 176.600 -0.023 0.000 1.046 275 K CA 1.204 57.474 56.287 -0.028 0.000 0.934 275 K CB -1.069 31.415 32.500 -0.027 0.000 0.717 275 K HN 0.449 nan 8.250 nan 0.000 0.438 276 E N 0.512 120.694 120.200 -0.029 0.000 2.447 276 E HA 0.278 4.628 4.350 0.000 0.000 0.259 276 E C 0.871 177.464 176.600 -0.012 0.000 1.196 276 E CA 0.584 56.972 56.400 -0.019 0.000 0.995 276 E CB -0.001 29.686 29.700 -0.022 0.000 0.974 276 E HN 0.649 nan 8.360 nan 0.000 0.465 280 A N 0.869 123.713 122.820 0.039 0.000 2.015 280 A HA 0.244 4.564 4.320 0.000 0.000 0.219 280 A C 2.141 179.777 177.584 0.087 0.000 1.163 280 A CA 2.170 54.246 52.037 0.065 0.000 0.646 280 A CB -1.640 17.396 19.000 0.060 0.000 0.806 280 A HN 1.392 nan 8.150 nan 0.000 0.448 281 E N 0.149 120.378 120.200 0.048 0.000 2.072 281 E HA -0.207 4.143 4.350 0.000 0.000 0.191 281 E C 1.820 178.470 176.600 0.084 0.000 0.985 281 E CA 1.739 58.166 56.400 0.045 0.000 0.801 281 E CB -0.628 29.064 29.700 -0.013 0.000 0.750 281 E HN 0.740 nan 8.360 nan 0.000 0.452 282 E N 1.276 121.509 120.200 0.055 0.000 2.047 282 E HA -0.167 4.183 4.350 0.000 0.000 0.191 282 E C 2.025 178.659 176.600 0.056 0.000 0.987 282 E CA 1.598 58.025 56.400 0.045 0.000 0.799 282 E CB -0.222 29.491 29.700 0.021 0.000 0.752 282 E HN 0.478 nan 8.360 nan 0.000 0.449 283 N N -0.046 118.691 118.700 0.062 0.000 2.061 283 N HA -0.191 4.549 4.740 0.000 0.000 0.193 283 N C 1.659 177.198 175.510 0.047 0.000 1.030 283 N CA 1.331 54.411 53.050 0.050 0.000 0.856 283 N CB -0.730 37.793 38.487 0.061 0.000 1.023 283 N HN 0.221 nan 8.380 nan 0.000 0.424 284 F N 1.606 121.522 119.950 -0.058 0.000 2.095 284 F HA -0.168 4.359 4.527 0.000 0.000 0.298 284 F C 2.614 178.350 175.800 -0.107 0.000 1.104 284 F CA 1.519 59.443 58.000 -0.127 0.000 1.232 284 F CB -0.723 38.184 39.000 -0.155 0.000 0.987 284 F HN 0.034 nan 8.300 nan 0.000 0.475 285 L N -0.055 121.290 121.223 0.203 0.000 2.079 285 L HA -0.151 4.189 4.340 0.000 0.000 0.210 285 L C 2.475 179.346 176.870 0.001 0.000 1.081 285 L CA 2.488 57.395 54.840 0.111 0.000 0.752 285 L CB -1.677 40.432 42.059 0.085 0.000 0.896 285 L HN 0.412 nan 8.230 nan 0.000 0.433 286 I N -0.940 119.617 120.570 -0.022 0.000 2.202 286 I HA -0.275 3.895 4.170 0.000 0.000 0.242 286 I C 2.608 178.673 176.117 -0.087 0.000 1.091 286 I CA 1.372 62.643 61.300 -0.049 0.000 1.368 286 I CB -0.178 37.795 38.000 -0.045 0.000 1.058 286 I HN 0.448 nan 8.210 nan 0.000 0.410 287 L N -0.083 121.053 121.223 -0.145 0.000 2.042 287 L HA -0.253 4.087 4.340 0.000 0.000 0.210 287 L C 2.565 179.329 176.870 -0.177 0.000 1.076 287 L CA 1.699 56.422 54.840 -0.195 0.000 0.749 287 L CB -1.140 40.730 42.059 -0.316 0.000 0.893 287 L HN 0.280 nan 8.230 nan 0.000 0.432 288 T N -1.172 113.261 114.554 -0.202 0.000 2.759 288 T HA -0.261 4.089 4.350 0.000 0.000 0.269 288 T C 1.773 176.469 174.700 -0.006 0.000 1.042 288 T CA 1.591 63.658 62.100 -0.054 0.000 1.140 288 T CB -0.176 68.706 68.868 0.024 0.000 0.864 288 T HN 0.390 nan 8.240 nan 0.000 0.455 289 E N 0.296 120.480 120.200 -0.026 0.000 2.208 289 E HA -0.027 4.323 4.350 0.000 0.000 0.193 289 E C 2.068 178.652 176.600 -0.026 0.000 0.988 289 E CA 0.703 57.092 56.400 -0.019 0.000 0.828 289 E CB -0.069 29.617 29.700 -0.024 0.000 0.763 289 E HN 0.509 nan 8.360 nan 0.000 0.478 290 M N -0.403 119.173 119.600 -0.040 0.000 2.287 290 M HA 0.059 4.539 4.480 0.000 0.000 0.266 290 M C 2.428 178.722 176.300 -0.010 0.000 1.079 290 M CA 0.865 56.142 55.300 -0.039 0.000 1.146 290 M CB 0.061 32.617 32.600 -0.073 0.000 1.374 290 M HN 0.134 nan 8.290 nan 0.000 0.435 291 A N 0.717 123.532 122.820 -0.007 0.000 1.883 291 A HA -0.173 4.147 4.320 0.000 0.000 0.217 291 A C 2.220 179.807 177.584 0.004 0.000 1.186 291 A CA 2.491 54.549 52.037 0.035 0.000 0.624 291 A CB -1.291 17.771 19.000 0.102 0.000 0.822 291 A HN 0.453 nan 8.150 nan 0.000 0.444 292 T N 0.257 114.800 114.554 -0.018 0.000 2.708 292 T HA -0.178 4.172 4.350 0.000 0.000 0.266 292 T C 1.958 176.636 174.700 -0.037 0.000 1.037 292 T CA 1.325 63.397 62.100 -0.047 0.000 1.146 292 T CB -0.505 68.347 68.868 -0.027 0.000 0.865 292 T HN 0.670 nan 8.240 nan 0.000 0.435 293 N N 0.517 119.206 118.700 -0.018 0.000 2.120 293 N HA -0.201 4.539 4.740 0.000 0.000 0.188 293 N C 1.921 177.415 175.510 -0.027 0.000 1.024 293 N CA 1.400 54.435 53.050 -0.025 0.000 0.852 293 N CB -0.203 38.271 38.487 -0.022 0.000 1.003 293 N HN 0.479 nan 8.380 nan 0.000 0.424 294 H N 0.063 119.086 119.070 -0.078 0.000 2.457 294 H HA 0.060 4.616 4.556 0.000 0.000 0.294 294 H C 2.004 177.290 175.328 -0.070 0.000 1.064 294 H CA 0.984 56.985 56.048 -0.079 0.000 1.330 294 H CB 0.122 29.840 29.762 -0.075 0.000 1.395 294 H HN -0.005 nan 8.280 nan 0.000 0.541 295 V N 0.490 120.378 119.914 -0.043 0.000 2.343 295 V HA -0.291 3.829 4.120 0.000 0.000 0.247 295 V C 2.148 178.166 176.094 -0.127 0.000 1.051 295 V CA 2.145 64.390 62.300 -0.092 0.000 1.036 295 V CB -0.418 31.331 31.823 -0.124 0.000 0.654 295 V HN 0.580 nan 8.190 nan 0.000 0.451 296 Q N -0.576 119.152 119.800 -0.121 0.000 2.079 296 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 296 Q C 2.377 178.296 176.000 -0.135 0.000 0.974 296 Q CA 1.631 57.370 55.803 -0.107 0.000 0.840 296 Q CB -0.392 28.297 28.738 -0.082 0.000 0.898 296 Q HN 0.549 nan 8.270 nan 0.000 0.430 297 V N 1.736 121.526 119.914 -0.206 0.000 2.252 297 V HA -0.305 3.815 4.120 0.000 0.000 0.249 297 V C 2.270 178.228 176.094 -0.227 0.000 1.056 297 V CA 1.875 64.020 62.300 -0.260 0.000 1.022 297 V CB -0.669 30.884 31.823 -0.450 0.000 0.641 297 V HN 0.330 nan 8.190 nan 0.000 0.445 298 L N -0.475 120.565 121.223 -0.304 0.000 2.012 298 L HA -0.170 4.170 4.340 0.000 0.000 0.210 298 L C 2.432 179.269 176.870 -0.055 0.000 1.073 298 L CA 1.547 56.302 54.840 -0.141 0.000 0.748 298 L CB -0.222 41.764 42.059 -0.121 0.000 0.891 298 L HN 0.149 nan 8.230 nan 0.000 0.431 299 V N -0.080 119.777 119.914 -0.094 0.000 2.287 299 V HA -0.344 3.776 4.120 0.000 0.000 0.248 299 V C 2.412 178.451 176.094 -0.093 0.000 1.053 299 V CA 2.279 64.519 62.300 -0.100 0.000 1.027 299 V CB -0.555 31.223 31.823 -0.076 0.000 0.646 299 V HN 0.509 nan 8.190 nan 0.000 0.447 300 E N -1.037 119.131 120.200 -0.052 0.000 2.106 300 E HA -0.216 4.134 4.350 0.000 0.000 0.192 300 E C 2.025 178.634 176.600 0.016 0.000 0.984 300 E CA 1.348 57.735 56.400 -0.022 0.000 0.806 300 E CB -0.176 29.516 29.700 -0.013 0.000 0.750 300 E HN 0.615 nan 8.360 nan 0.000 0.458 301 F N 1.673 121.543 119.950 -0.133 0.000 2.084 301 F HA -0.185 4.342 4.527 0.000 0.000 0.296 301 F C 2.329 178.024 175.800 -0.174 0.000 1.111 301 F CA 1.680 59.612 58.000 -0.113 0.000 1.224 301 F CB -0.667 38.281 39.000 -0.088 0.000 0.991 301 F HN -0.129 nan 8.300 nan 0.000 0.471 302 T N 0.499 114.869 114.554 -0.308 0.000 2.759 302 T HA -0.210 4.140 4.350 0.000 0.000 0.269 302 T C 2.218 176.506 174.700 -0.688 0.000 1.042 302 T CA 2.358 64.069 62.100 -0.647 0.000 1.140 302 T CB -0.763 67.660 68.868 -0.742 0.000 0.864 302 T HN 0.404 nan 8.240 nan 0.000 0.455 303 K N 1.839 122.008 120.400 -0.385 0.000 2.063 303 K HA -0.102 4.218 4.320 0.000 0.000 0.208 303 K C 2.056 178.576 176.600 -0.133 0.000 1.048 303 K CA 1.730 57.926 56.287 -0.152 0.000 0.928 303 K CB -0.753 31.716 32.500 -0.052 0.000 0.713 303 K HN 0.469 nan 8.250 nan 0.000 0.442 304 K N -0.192 120.082 120.400 -0.209 0.000 2.432 304 K HA 0.218 4.538 4.320 0.000 0.000 0.196 304 K C 0.260 176.549 176.600 -0.519 0.000 1.038 304 K CA -0.191 55.956 56.287 -0.232 0.000 0.986 304 K CB -0.198 32.239 32.500 -0.104 0.000 0.782 304 K HN 0.300 nan 8.250 nan 0.000 0.485 305 L N 3.365 124.253 121.223 -0.558 0.000 2.559 305 L HA 0.029 4.369 4.340 0.000 0.000 0.274 305 L C -2.200 174.481 176.870 -0.316 0.000 1.205 305 L CA -1.713 52.812 54.840 -0.526 0.000 0.907 305 L CB -0.159 41.616 42.059 -0.475 0.000 1.153 305 L HN -0.155 nan 8.230 nan 0.000 0.490 306 P HA 0.084 nan 4.420 nan 0.000 0.266 306 P C 0.775 178.050 177.300 -0.041 0.000 1.215 306 P CA 0.461 63.456 63.100 -0.175 0.000 0.763 306 P CB 0.966 32.576 31.700 -0.149 0.000 0.806 307 G N 2.739 111.545 108.800 0.011 0.000 2.175 307 G HA2 -0.365 3.595 3.960 0.000 0.000 0.244 307 G HA3 -0.365 3.595 3.960 0.000 0.000 0.244 307 G C 0.682 175.603 174.900 0.035 0.000 0.982 307 G CA 0.132 45.246 45.100 0.024 0.000 0.641 307 G HN 0.496 nan 8.290 nan 0.000 0.527 308 F N 1.329 121.232 119.950 -0.078 0.000 2.146 308 F HA 0.053 4.580 4.527 0.000 0.000 0.298 308 F C 2.649 178.415 175.800 -0.056 0.000 1.096 308 F CA 2.516 60.472 58.000 -0.074 0.000 1.275 308 F CB -0.043 38.891 39.000 -0.110 0.000 1.008 308 F HN 0.331 nan 8.300 nan 0.000 0.480 309 Q N -0.584 119.227 119.800 0.017 0.000 2.297 309 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 309 Q C 2.170 178.111 176.000 -0.099 0.000 0.962 309 Q CA 1.681 57.459 55.803 -0.043 0.000 0.879 309 Q CB -0.425 28.354 28.738 0.068 0.000 0.947 309 Q HN 0.582 nan 8.270 nan 0.000 0.462 310 T N -1.242 113.264 114.554 -0.080 0.000 2.951 310 T HA -0.005 4.345 4.350 0.000 0.000 0.268 310 T C 1.002 175.650 174.700 -0.087 0.000 1.073 310 T CA 0.041 62.110 62.100 -0.050 0.000 1.134 310 T CB -0.256 68.594 68.868 -0.029 0.000 0.884 310 T HN 0.030 nan 8.240 nan 0.000 0.479 311 L N 2.337 123.438 121.223 -0.203 0.000 2.499 311 L HA 0.159 4.499 4.340 0.000 0.000 0.281 311 L C 0.641 177.430 176.870 -0.135 0.000 1.234 311 L CA -0.364 54.347 54.840 -0.215 0.000 0.839 311 L CB -0.057 41.770 42.059 -0.386 0.000 1.104 311 L HN 0.264 nan 8.230 nan 0.000 0.500 312 D N 0.703 121.064 120.400 -0.066 0.000 2.581 312 D HA -0.125 4.515 4.640 0.000 0.000 0.238 312 D C 1.165 177.487 176.300 0.037 0.000 1.145 312 D CA 0.385 54.392 54.000 0.012 0.000 0.866 312 D CB 0.582 41.381 40.800 -0.001 0.000 1.151 312 D HN 0.363 nan 8.370 nan 0.000 0.500 313 H N 2.911 121.930 119.070 -0.086 0.000 2.357 313 H HA -0.158 4.398 4.556 0.000 0.000 0.296 313 H C 2.029 177.333 175.328 -0.040 0.000 1.108 313 H CA 2.459 58.467 56.048 -0.066 0.000 1.273 313 H CB -0.340 29.399 29.762 -0.037 0.000 1.367 313 H HN 0.707 nan 8.280 nan 0.000 0.498 314 E N 0.797 121.054 120.200 0.094 0.000 2.208 314 E HA -0.114 4.236 4.350 0.000 0.000 0.193 314 E C 1.760 178.383 176.600 0.039 0.000 0.988 314 E CA 1.243 57.675 56.400 0.053 0.000 0.828 314 E CB -0.295 29.430 29.700 0.042 0.000 0.763 314 E HN 0.498 nan 8.360 nan 0.000 0.478 315 D N 0.012 120.421 120.400 0.015 0.000 2.149 315 D HA -0.075 4.565 4.640 0.000 0.000 0.201 315 D C 2.165 178.467 176.300 0.003 0.000 0.972 315 D CA 0.990 54.996 54.000 0.009 0.000 0.835 315 D CB -0.158 40.627 40.800 -0.025 0.000 0.966 315 D HN 0.541 nan 8.370 nan 0.000 0.476 316 Q N -0.228 119.525 119.800 -0.078 0.000 2.096 316 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 316 Q C 1.976 178.083 176.000 0.179 0.000 0.982 316 Q CA 0.832 56.612 55.803 -0.038 0.000 0.850 316 Q CB 0.005 28.593 28.738 -0.250 0.000 0.901 316 Q HN 0.256 nan 8.270 nan 0.000 0.422 317 I N 0.699 121.325 120.570 0.093 0.000 2.202 317 I HA -0.221 3.949 4.170 0.000 0.000 0.242 317 I C 2.273 178.456 176.117 0.109 0.000 1.091 317 I CA 1.339 62.694 61.300 0.092 0.000 1.368 317 I CB -0.956 37.076 38.000 0.053 0.000 1.058 317 I HN 0.106 nan 8.210 nan 0.000 0.410 318 A N 0.000 122.887 122.820 0.111 0.000 1.940 318 A HA -0.184 4.136 4.320 0.000 0.000 0.219 318 A C 2.352 180.024 177.584 0.147 0.000 1.176 318 A CA 1.579 53.701 52.037 0.141 0.000 0.631 318 A CB -0.933 18.158 19.000 0.151 0.000 0.814 318 A HN 0.426 nan 8.150 nan 0.000 0.446 319 L N -1.028 120.290 121.223 0.159 0.000 2.156 319 L HA -0.102 4.238 4.340 0.000 0.000 0.208 319 L C 2.466 179.428 176.870 0.152 0.000 1.095 319 L CA 0.722 55.666 54.840 0.173 0.000 0.770 319 L CB -0.348 41.867 42.059 0.259 0.000 0.914 319 L HN 0.392 nan 8.230 nan 0.000 0.439 320 L N -0.746 120.564 121.223 0.146 0.000 2.095 320 L HA -0.140 4.200 4.340 0.000 0.000 0.204 320 L C 2.634 179.566 176.870 0.103 0.000 1.080 320 L CA 1.047 55.945 54.840 0.096 0.000 0.759 320 L CB -0.386 41.715 42.059 0.069 0.000 0.914 320 L HN 0.149 nan 8.230 nan 0.000 0.439 321 K N 0.184 120.653 120.400 0.115 0.000 2.026 321 K HA -0.102 4.218 4.320 0.000 0.000 0.208 321 K C 2.044 178.753 176.600 0.182 0.000 1.048 321 K CA 1.492 57.865 56.287 0.144 0.000 0.929 321 K CB -0.497 32.087 32.500 0.141 0.000 0.713 321 K HN 0.373 nan 8.250 nan 0.000 0.439 322 G N 0.861 109.755 108.800 0.158 0.000 2.534 322 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 322 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 322 G C 1.492 176.467 174.900 0.125 0.000 1.128 322 G CA 1.089 46.271 45.100 0.138 0.000 0.784 322 G HN 0.420 nan 8.290 nan 0.000 0.542 323 S N -0.512 115.269 115.700 0.135 0.000 2.505 323 S HA 0.505 4.975 4.470 0.000 0.000 0.216 323 S C 2.416 177.114 174.600 0.162 0.000 1.018 323 S CA 1.081 59.362 58.200 0.134 0.000 0.911 323 S CB 0.139 63.414 63.200 0.125 0.000 0.818 323 S HN 0.431 nan 8.310 nan 0.000 0.497 324 A N 2.523 125.451 122.820 0.180 0.000 1.863 324 A HA -0.092 4.228 4.320 0.000 0.000 0.218 324 A C 2.311 180.036 177.584 0.236 0.000 1.233 324 A CA 2.388 54.551 52.037 0.211 0.000 0.655 324 A CB -1.604 17.528 19.000 0.220 0.000 0.839 324 A HN 0.537 nan 8.150 nan 0.000 0.454 325 V N 0.121 120.178 119.914 0.239 0.000 2.317 325 V HA -0.341 3.779 4.120 0.000 0.000 0.251 325 V C 2.481 178.709 176.094 0.224 0.000 1.065 325 V CA 2.578 64.946 62.300 0.114 0.000 1.049 325 V CB -0.967 30.766 31.823 -0.150 0.000 0.651 325 V HN 0.667 nan 8.190 nan 0.000 0.450 326 E N 0.001 120.338 120.200 0.229 0.000 2.047 326 E HA -0.176 4.174 4.350 0.000 0.000 0.191 326 E C 2.355 179.105 176.600 0.250 0.000 0.987 326 E CA 1.242 57.793 56.400 0.251 0.000 0.799 326 E CB -0.365 29.428 29.700 0.154 0.000 0.752 326 E HN 0.608 nan 8.360 nan 0.000 0.449 327 A N 1.074 124.024 122.820 0.216 0.000 1.978 327 A HA -0.199 4.121 4.320 0.000 0.000 0.220 327 A C 2.138 179.801 177.584 0.133 0.000 1.170 327 A CA 1.426 53.600 52.037 0.228 0.000 0.636 327 A CB -0.469 18.695 19.000 0.274 0.000 0.810 327 A HN 0.155 nan 8.150 nan 0.000 0.448 328 M N -2.246 117.373 119.600 0.031 0.000 2.175 328 M HA -0.032 4.448 4.480 0.000 0.000 0.264 328 M C 1.922 178.123 176.300 -0.164 0.000 1.063 328 M CA 1.311 56.460 55.300 -0.252 0.000 1.119 328 M CB -0.367 32.122 32.600 -0.185 0.000 1.377 328 M HN 0.465 nan 8.290 nan 0.000 0.415 329 F N 0.497 120.427 119.950 -0.032 0.000 2.171 329 F HA -0.192 4.335 4.527 0.000 0.000 0.300 329 F C 2.081 178.020 175.800 0.233 0.000 1.090 329 F CA 1.192 59.208 58.000 0.025 0.000 1.293 329 F CB -0.192 38.704 39.000 -0.174 0.000 1.013 329 F HN 0.027 nan 8.300 nan 0.000 0.486 330 L N -0.813 120.642 121.223 0.387 0.000 2.072 330 L HA -0.172 4.168 4.340 0.000 0.000 0.205 330 L C 2.569 179.546 176.870 0.179 0.000 1.079 330 L CA 0.860 55.924 54.840 0.375 0.000 0.752 330 L CB -0.395 41.868 42.059 0.340 0.000 0.906 330 L HN -0.030 nan 8.230 nan 0.000 0.436 331 R N 0.679 121.196 120.500 0.029 0.000 2.073 331 R HA -0.153 4.187 4.340 0.000 0.000 0.234 331 R C 2.507 178.674 176.300 -0.222 0.000 1.134 331 R CA 2.109 58.134 56.100 -0.125 0.000 0.952 331 R CB -0.834 29.308 30.300 -0.263 0.000 0.850 331 R HN 0.486 nan 8.270 nan 0.000 0.433 332 S N 0.279 115.845 115.700 -0.222 0.000 2.359 332 S HA -0.186 4.284 4.470 0.000 0.000 0.223 332 S C 2.227 176.591 174.600 -0.394 0.000 1.039 332 S CA 1.317 59.297 58.200 -0.367 0.000 1.042 332 S CB -1.091 61.962 63.200 -0.245 0.000 0.915 332 S HN 0.439 nan 8.310 nan 0.000 0.439 333 A N 2.116 124.904 122.820 -0.052 0.000 1.884 333 A HA -0.261 4.059 4.320 0.000 0.000 0.219 333 A C 2.243 179.773 177.584 -0.090 0.000 1.197 333 A CA 2.169 54.245 52.037 0.064 0.000 0.637 333 A CB -1.232 18.062 19.000 0.490 0.000 0.827 333 A HN 0.755 nan 8.150 nan 0.000 0.450 334 E N -0.617 119.394 120.200 -0.315 0.000 2.070 334 E HA -0.209 4.141 4.350 0.000 0.000 0.197 334 E C 1.882 178.245 176.600 -0.396 0.000 1.004 334 E CA 1.564 57.508 56.400 -0.760 0.000 0.805 334 E CB -0.166 28.925 29.700 -1.015 0.000 0.744 334 E HN 0.514 nan 8.360 nan 0.000 0.451 335 I N 0.423 120.775 120.570 -0.362 0.000 2.113 335 I HA -0.228 3.942 4.170 0.000 0.000 0.238 335 I C 2.217 178.184 176.117 -0.250 0.000 1.070 335 I CA 1.266 62.362 61.300 -0.339 0.000 1.332 335 I CB -1.419 36.306 38.000 -0.457 0.000 1.044 335 I HN 0.169 nan 8.210 nan 0.000 0.402 336 F N 1.497 121.319 119.950 -0.214 0.000 2.250 336 F HA -0.169 4.358 4.527 0.000 0.000 0.301 336 F C 2.268 178.016 175.800 -0.088 0.000 1.077 336 F CA 1.217 59.118 58.000 -0.165 0.000 1.348 336 F CB -1.240 37.596 39.000 -0.273 0.000 1.040 336 F HN 0.303 nan 8.300 nan 0.000 0.509 337 N N -0.891 117.866 118.700 0.094 0.000 2.402 337 N HA 0.040 4.780 4.740 0.000 0.000 0.174 337 N C 1.145 176.699 175.510 0.074 0.000 1.027 337 N CA 0.544 53.659 53.050 0.108 0.000 0.891 337 N CB 0.046 38.637 38.487 0.173 0.000 1.016 337 N HN 0.220 nan 8.380 nan 0.000 0.439 341 P HA 0.052 nan 4.420 nan 0.000 0.216 341 P C 1.352 178.499 177.300 -0.255 0.000 1.153 341 P CA 2.179 65.180 63.100 -0.166 0.000 0.844 341 P CB 0.231 31.867 31.700 -0.106 0.000 0.787 342 S N -0.608 115.010 115.700 -0.135 0.000 2.631 342 S HA 0.305 4.775 4.470 0.000 0.000 0.217 342 S C 1.896 176.554 174.600 0.096 0.000 0.958 342 S CA 0.551 58.745 58.200 -0.009 0.000 0.920 342 S CB -0.851 62.354 63.200 0.008 0.000 0.776 342 S HN 0.229 nan 8.310 nan 0.000 0.517 343 G N 0.159 108.940 108.800 -0.031 0.000 2.417 343 G HA2 0.216 4.176 3.960 0.000 0.000 0.212 343 G HA3 0.216 4.176 3.960 0.000 0.000 0.212 343 G C 0.516 175.547 174.900 0.217 0.000 1.187 343 G CA 0.550 45.645 45.100 -0.009 0.000 0.804 343 G HN 0.650 nan 8.290 nan 0.000 0.534 344 H N -0.743 118.315 119.070 -0.020 0.000 2.886 344 H HA -0.157 4.399 4.556 0.000 0.000 0.294 344 H C 2.012 177.401 175.328 0.101 0.000 1.246 344 H CA 0.962 57.026 56.048 0.027 0.000 1.142 344 H CB -1.906 27.865 29.762 0.014 0.000 1.358 344 H HN 0.532 nan 8.280 nan 0.000 0.406 345 S N 0.325 116.159 115.700 0.224 0.000 2.451 345 S HA -0.408 4.062 4.470 0.000 0.000 0.272 345 S C 2.018 176.781 174.600 0.272 0.000 1.136 345 S CA 2.408 60.840 58.200 0.387 0.000 1.209 345 S CB -0.241 63.121 63.200 0.270 0.000 1.130 345 S HN 0.716 nan 8.310 nan 0.000 0.440 346 D N 0.727 121.211 120.400 0.140 0.000 2.084 346 D HA -0.064 4.576 4.640 0.000 0.000 0.194 346 D C 2.106 178.454 176.300 0.080 0.000 0.990 346 D CA 1.532 55.572 54.000 0.068 0.000 0.826 346 D CB -0.214 40.612 40.800 0.043 0.000 0.971 346 D HN 0.544 nan 8.370 nan 0.000 0.453 347 L N 0.458 121.749 121.223 0.114 0.000 1.989 347 L HA -0.202 4.138 4.340 0.000 0.000 0.211 347 L C 2.615 179.552 176.870 0.111 0.000 1.071 347 L CA 0.625 55.522 54.840 0.094 0.000 0.749 347 L CB -0.447 41.668 42.059 0.095 0.000 0.890 347 L HN 0.059 nan 8.230 nan 0.000 0.431 348 L N 0.161 121.493 121.223 0.181 0.000 2.042 348 L HA -0.260 4.080 4.340 0.000 0.000 0.210 348 L C 2.522 179.570 176.870 0.298 0.000 1.076 348 L CA 1.968 56.944 54.840 0.227 0.000 0.749 348 L CB -0.572 41.654 42.059 0.280 0.000 0.893 348 L HN 0.330 nan 8.230 nan 0.000 0.432 349 E N -1.013 119.353 120.200 0.277 0.000 2.085 349 E HA -0.246 4.104 4.350 0.000 0.000 0.194 349 E C 1.968 178.586 176.600 0.031 0.000 0.994 349 E CA 1.286 57.743 56.400 0.096 0.000 0.801 349 E CB -0.056 29.515 29.700 -0.214 0.000 0.743 349 E HN 0.487 nan 8.360 nan 0.000 0.453 350 E N 0.384 120.597 120.200 0.021 0.000 2.106 350 E HA -0.148 4.202 4.350 0.000 0.000 0.192 350 E C 2.178 178.803 176.600 0.042 0.000 0.984 350 E CA 0.791 57.194 56.400 0.006 0.000 0.806 350 E CB -0.058 29.646 29.700 0.006 0.000 0.750 350 E HN 0.301 nan 8.360 nan 0.000 0.458 351 R N 0.123 120.665 120.500 0.069 0.000 2.075 351 R HA 0.005 4.345 4.340 0.000 0.000 0.232 351 R C 2.582 178.938 176.300 0.093 0.000 1.126 351 R CA 0.886 57.026 56.100 0.068 0.000 0.963 351 R CB -0.287 30.045 30.300 0.054 0.000 0.858 351 R HN 0.145 nan 8.270 nan 0.000 0.435 352 I N 0.717 121.374 120.570 0.145 0.000 2.163 352 I HA -0.313 3.857 4.170 0.000 0.000 0.243 352 I C 2.448 178.679 176.117 0.191 0.000 1.085 352 I CA 1.314 62.730 61.300 0.193 0.000 1.347 352 I CB -0.232 37.983 38.000 0.359 0.000 1.044 352 I HN 0.124 nan 8.210 nan 0.000 0.408 353 R N 0.964 121.554 120.500 0.151 0.000 2.105 353 R HA -0.076 4.264 4.340 0.000 0.000 0.239 353 R C 0.367 176.726 176.300 0.098 0.000 1.135 353 R CA 0.982 57.143 56.100 0.102 0.000 0.967 353 R CB -0.678 29.620 30.300 -0.003 0.000 0.861 353 R HN 0.457 nan 8.270 nan 0.000 0.442 354 N N 0.767 119.517 118.700 0.084 0.000 3.114 354 N HA 0.110 4.850 4.740 0.000 0.000 0.289 354 N C -0.545 175.022 175.510 0.096 0.000 1.519 354 N CA 0.053 53.150 53.050 0.079 0.000 1.026 354 N CB 1.563 40.082 38.487 0.053 0.000 1.306 354 N HN -0.069 nan 8.380 nan 0.000 0.495 355 S N -0.667 115.110 115.700 0.128 0.000 2.819 355 S HA 0.237 4.707 4.470 0.000 0.000 0.249 355 S C 1.247 175.968 174.600 0.200 0.000 1.030 355 S CA -0.028 58.273 58.200 0.169 0.000 1.052 355 S CB 0.634 63.926 63.200 0.152 0.000 1.017 355 S HN 0.698 nan 8.310 nan 0.000 0.576 356 G N 2.132 111.026 108.800 0.157 0.000 2.179 356 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 356 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 356 G C -0.029 175.002 174.900 0.218 0.000 1.010 356 G CA 0.170 45.364 45.100 0.157 0.000 0.736 356 G HN 0.537 nan 8.290 nan 0.000 0.513 357 I N 0.749 121.470 120.570 0.251 0.000 2.428 357 I HA 0.395 4.565 4.170 0.000 0.000 0.296 357 I C 1.151 177.452 176.117 0.306 0.000 0.985 357 I CA -0.635 60.881 61.300 0.361 0.000 1.260 357 I CB 1.722 39.955 38.000 0.389 0.000 1.389 357 I HN 0.144 nan 8.210 nan 0.000 0.484 358 S N 3.414 119.303 115.700 0.315 0.000 2.558 358 S HA -0.038 4.432 4.470 0.000 0.000 0.288 358 S C 1.008 175.759 174.600 0.252 0.000 1.318 358 S CA -0.271 58.070 58.200 0.236 0.000 1.056 358 S CB 0.309 63.622 63.200 0.190 0.000 0.853 358 S HN 0.606 nan 8.310 nan 0.000 0.505 359 D N 3.042 123.554 120.400 0.188 0.000 2.183 359 D HA -0.083 4.557 4.640 0.000 0.000 0.203 359 D C 1.563 177.970 176.300 0.179 0.000 0.969 359 D CA 0.615 54.718 54.000 0.173 0.000 0.842 359 D CB -0.017 40.857 40.800 0.123 0.000 0.957 359 D HN 0.663 nan 8.370 nan 0.000 0.484 360 E N 0.356 120.656 120.200 0.167 0.000 2.169 360 E HA -0.232 4.118 4.350 0.000 0.000 0.202 360 E C 1.762 178.507 176.600 0.242 0.000 1.016 360 E CA 1.128 57.626 56.400 0.164 0.000 0.817 360 E CB -0.266 29.514 29.700 0.133 0.000 0.736 360 E HN 0.489 nan 8.360 nan 0.000 0.462 361 Y N -0.073 120.308 120.300 0.134 0.000 2.464 361 Y HA 0.060 4.610 4.550 0.000 0.000 0.288 361 Y C 2.145 178.154 175.900 0.182 0.000 1.133 361 Y CA 0.143 58.344 58.100 0.168 0.000 1.223 361 Y CB 0.029 38.582 38.460 0.156 0.000 1.187 361 Y HN -0.143 nan 8.280 nan 0.000 0.539 362 I N -0.093 120.614 120.570 0.228 0.000 2.226 362 I HA -0.273 3.897 4.170 0.000 0.000 0.245 362 I C 2.063 178.324 176.117 0.240 0.000 1.100 362 I CA 1.753 63.175 61.300 0.204 0.000 1.374 362 I CB -1.545 36.633 38.000 0.297 0.000 1.057 362 I HN 0.226 nan 8.210 nan 0.000 0.413 363 T N 2.156 116.832 114.554 0.204 0.000 2.580 363 T HA -0.122 4.228 4.350 0.000 0.000 0.265 363 T C -0.220 174.584 174.700 0.173 0.000 1.063 363 T CA 2.038 64.249 62.100 0.185 0.000 1.170 363 T CB -1.392 67.555 68.868 0.132 0.000 0.863 363 T HN 0.213 nan 8.240 nan 0.000 0.418 364 P HA -0.068 nan 4.420 nan 0.000 0.217 364 P C 1.659 179.058 177.300 0.165 0.000 1.148 364 P CA 0.998 64.203 63.100 0.175 0.000 0.828 364 P CB -0.206 31.621 31.700 0.212 0.000 0.783 365 M N -2.101 117.438 119.600 -0.102 0.000 2.108 365 M HA -0.184 4.296 4.480 0.000 0.000 0.261 365 M C 1.507 177.446 176.300 -0.602 0.000 1.066 365 M CA 2.076 57.026 55.300 -0.583 0.000 1.107 365 M CB -0.407 31.759 32.600 -0.724 0.000 1.356 365 M HN -0.150 nan 8.290 nan 0.000 0.406 366 F N -0.699 119.190 119.950 -0.102 0.000 2.335 366 F HA -0.045 4.482 4.527 0.000 0.000 0.296 366 F C 2.869 178.722 175.800 0.089 0.000 1.091 366 F CA 1.180 59.215 58.000 0.059 0.000 1.399 366 F CB -0.629 38.415 39.000 0.074 0.000 1.067 366 F HN 0.229 nan 8.300 nan 0.000 0.520 367 S N 0.232 116.069 115.700 0.229 0.000 2.387 367 S HA -0.289 4.181 4.470 0.000 0.000 0.230 367 S C 2.067 176.769 174.600 0.170 0.000 1.035 367 S CA 1.591 59.894 58.200 0.172 0.000 1.014 367 S CB -0.654 62.633 63.200 0.145 0.000 0.836 367 S HN 0.414 nan 8.310 nan 0.000 0.466 368 F N 0.841 120.800 119.950 0.014 0.000 2.113 368 F HA 0.000 4.527 4.527 0.000 0.000 0.297 368 F C 1.811 177.656 175.800 0.074 0.000 1.103 368 F CA 1.386 59.392 58.000 0.010 0.000 1.248 368 F CB -0.647 38.344 39.000 -0.014 0.000 0.999 368 F HN 0.214 nan 8.300 nan 0.000 0.475 369 Y N 1.388 121.740 120.300 0.087 0.000 2.165 369 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 369 Y C 2.768 178.658 175.900 -0.018 0.000 1.155 369 Y CA 1.786 59.894 58.100 0.012 0.000 1.164 369 Y CB -1.600 36.936 38.460 0.127 0.000 0.978 369 Y HN 0.158 nan 8.280 nan 0.000 0.513 370 K N -0.089 120.429 120.400 0.197 0.000 1.978 370 K HA -0.182 4.138 4.320 0.000 0.000 0.214 370 K C 2.539 179.159 176.600 0.034 0.000 1.049 370 K CA 1.841 58.196 56.287 0.113 0.000 0.939 370 K CB -1.541 31.022 32.500 0.106 0.000 0.721 370 K HN 0.289 nan 8.250 nan 0.000 0.441 371 S N 0.099 115.792 115.700 -0.012 0.000 2.374 371 S HA -0.120 4.350 4.470 0.000 0.000 0.227 371 S C 1.967 176.501 174.600 -0.110 0.000 1.037 371 S CA 1.498 59.665 58.200 -0.054 0.000 1.024 371 S CB -0.357 62.810 63.200 -0.056 0.000 0.861 371 S HN 0.490 nan 8.310 nan 0.000 0.456 372 I N 0.522 120.954 120.570 -0.229 0.000 2.676 372 I HA -0.015 4.155 4.170 0.000 0.000 0.259 372 I C 2.056 178.142 176.117 -0.051 0.000 1.194 372 I CA 1.048 62.215 61.300 -0.223 0.000 1.473 372 I CB -0.453 37.285 38.000 -0.436 0.000 1.096 372 I HN 0.418 nan 8.210 nan 0.000 0.443 373 G N -0.064 108.747 108.800 0.018 0.000 2.394 373 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 373 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 373 G C 1.411 176.339 174.900 0.047 0.000 1.165 373 G CA 0.409 45.557 45.100 0.080 0.000 0.784 373 G HN 0.412 nan 8.290 nan 0.000 0.535 374 E N 0.256 120.470 120.200 0.024 0.000 2.118 374 E HA -0.058 4.292 4.350 0.000 0.000 0.195 374 E C 2.296 178.907 176.600 0.019 0.000 0.992 374 E CA 0.414 56.826 56.400 0.020 0.000 0.804 374 E CB -0.236 29.472 29.700 0.013 0.000 0.741 374 E HN 0.355 nan 8.360 nan 0.000 0.458 375 L N 0.334 121.561 121.223 0.006 0.000 2.551 375 L HA -0.139 4.201 4.340 0.000 0.000 0.230 375 L C 1.193 178.092 176.870 0.047 0.000 1.163 375 L CA 0.923 55.780 54.840 0.030 0.000 0.826 375 L CB -1.199 40.849 42.059 -0.018 0.000 0.943 375 L HN 0.198 nan 8.230 nan 0.000 0.452 376 K N 0.492 120.909 120.400 0.028 0.000 3.451 376 K HA -0.253 4.067 4.320 0.000 0.000 0.273 376 K C -0.009 176.600 176.600 0.014 0.000 0.944 376 K CA 1.638 57.942 56.287 0.028 0.000 0.734 376 K CB -2.571 29.939 32.500 0.015 0.000 1.437 376 K HN 0.469 nan 8.250 nan 0.000 0.454 377 M N 1.803 121.381 119.600 -0.036 0.000 2.211 377 M HA 0.256 4.736 4.480 0.000 0.000 0.356 377 M C 0.601 176.837 176.300 -0.107 0.000 1.216 377 M CA -0.028 55.163 55.300 -0.182 0.000 1.134 377 M CB 1.066 33.302 32.600 -0.606 0.000 1.564 377 M HN 0.544 nan 8.290 nan 0.000 0.463 378 T N 2.928 117.438 114.554 -0.074 0.000 2.904 378 T HA 0.040 4.390 4.350 0.000 0.000 0.290 378 T C 0.878 175.639 174.700 0.102 0.000 1.018 378 T CA -0.584 61.525 62.100 0.014 0.000 1.075 378 T CB 1.277 70.130 68.868 -0.025 0.000 0.986 378 T HN 0.744 nan 8.240 nan 0.000 0.523 379 Q N 0.485 120.387 119.800 0.168 0.000 2.297 379 Q HA -0.168 4.172 4.340 0.000 0.000 0.208 379 Q C 1.653 177.701 176.000 0.080 0.000 0.981 379 Q CA 1.452 57.380 55.803 0.209 0.000 0.876 379 Q CB 0.088 28.918 28.738 0.154 0.000 0.921 379 Q HN 0.706 nan 8.270 nan 0.000 0.446 380 E N 0.059 120.277 120.200 0.031 0.000 2.072 380 E HA -0.164 4.186 4.350 0.000 0.000 0.190 380 E C 1.735 178.321 176.600 -0.024 0.000 0.982 380 E CA 0.930 57.330 56.400 0.001 0.000 0.803 380 E CB 0.040 29.754 29.700 0.024 0.000 0.755 380 E HN 0.438 nan 8.360 nan 0.000 0.453 381 E N 0.077 120.260 120.200 -0.027 0.000 2.150 381 E HA -0.151 4.199 4.350 0.000 0.000 0.193 381 E C 1.683 178.203 176.600 -0.134 0.000 0.985 381 E CA 0.788 57.143 56.400 -0.076 0.000 0.814 381 E CB -0.054 29.586 29.700 -0.100 0.000 0.752 381 E HN 0.350 nan 8.360 nan 0.000 0.466 382 Y N 0.398 120.654 120.300 -0.072 0.000 2.220 382 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 382 Y C 2.461 178.177 175.900 -0.306 0.000 1.129 382 Y CA 0.852 58.891 58.100 -0.101 0.000 1.161 382 Y CB -0.028 38.414 38.460 -0.029 0.000 0.997 382 Y HN 0.065 nan 8.280 nan 0.000 0.522 383 A N -0.003 122.576 122.820 -0.401 0.000 1.929 383 A HA -0.056 4.264 4.320 0.000 0.000 0.216 383 A C 2.356 179.778 177.584 -0.269 0.000 1.176 383 A CA 1.612 53.106 52.037 -0.905 0.000 0.628 383 A CB -1.362 17.089 19.000 -0.914 0.000 0.816 383 A HN 0.316 nan 8.150 nan 0.000 0.444 384 L N -0.966 120.196 121.223 -0.101 0.000 2.095 384 L HA 0.247 4.587 4.340 0.000 0.000 0.204 384 L C 2.564 179.457 176.870 0.038 0.000 1.080 384 L CA 1.848 56.695 54.840 0.012 0.000 0.759 384 L CB -1.584 40.494 42.059 0.032 0.000 0.914 384 L HN 0.483 nan 8.230 nan 0.000 0.439 385 L N -0.431 120.801 121.223 0.016 0.000 2.079 385 L HA -0.231 4.109 4.340 0.000 0.000 0.210 385 L C 2.877 179.801 176.870 0.091 0.000 1.081 385 L CA 2.052 56.915 54.840 0.039 0.000 0.752 385 L CB -0.455 41.615 42.059 0.019 0.000 0.896 385 L HN 0.573 nan 8.230 nan 0.000 0.433 386 T N -0.421 114.198 114.554 0.109 0.000 2.674 386 T HA -0.182 4.168 4.350 0.000 0.000 0.265 386 T C 1.913 176.762 174.700 0.249 0.000 1.039 386 T CA 1.331 63.543 62.100 0.187 0.000 1.150 386 T CB -0.260 68.717 68.868 0.181 0.000 0.864 386 T HN 0.498 nan 8.240 nan 0.000 0.427 387 A N 1.112 124.107 122.820 0.291 0.000 1.883 387 A HA -0.066 4.254 4.320 0.000 0.000 0.217 387 A C 2.297 179.950 177.584 0.115 0.000 1.186 387 A CA 1.414 53.584 52.037 0.222 0.000 0.624 387 A CB -0.918 18.164 19.000 0.136 0.000 0.822 387 A HN 0.514 nan 8.150 nan 0.000 0.444 388 I N -0.630 119.999 120.570 0.097 0.000 2.118 388 I HA -0.273 3.897 4.170 0.000 0.000 0.241 388 I C 2.418 178.581 176.117 0.076 0.000 1.070 388 I CA 1.469 62.812 61.300 0.073 0.000 1.327 388 I CB -0.416 37.619 38.000 0.058 0.000 1.034 388 I HN 0.179 nan 8.210 nan 0.000 0.405 389 V N 1.059 121.028 119.914 0.092 0.000 2.255 389 V HA -0.314 3.806 4.120 0.000 0.000 0.247 389 V C 2.314 178.470 176.094 0.103 0.000 1.051 389 V CA 2.191 64.548 62.300 0.096 0.000 1.018 389 V CB -0.426 31.468 31.823 0.119 0.000 0.641 389 V HN 0.320 nan 8.190 nan 0.000 0.445 390 I N -0.475 120.169 120.570 0.123 0.000 2.118 390 I HA -0.254 3.916 4.170 0.000 0.000 0.241 390 I C 1.362 177.537 176.117 0.097 0.000 1.070 390 I CA 1.646 63.010 61.300 0.107 0.000 1.327 390 I CB -0.221 37.833 38.000 0.090 0.000 1.034 390 I HN 0.220 nan 8.210 nan 0.000 0.405 391 L N 0.953 122.228 121.223 0.087 0.000 2.934 391 L HA 0.142 4.482 4.340 0.000 0.000 0.233 391 L C 0.257 177.173 176.870 0.076 0.000 1.358 391 L CA -0.146 54.750 54.840 0.094 0.000 1.233 391 L CB -0.420 41.687 42.059 0.079 0.000 1.594 391 L HN 0.006 nan 8.230 nan 0.000 0.439 392 S N 1.235 116.980 115.700 0.074 0.000 2.416 392 S HA 0.205 4.675 4.470 0.000 0.000 0.287 392 S C -1.379 173.252 174.600 0.052 0.000 1.139 392 S CA -1.057 57.177 58.200 0.055 0.000 1.058 392 S CB 1.196 64.425 63.200 0.049 0.000 0.967 392 S HN 0.144 nan 8.310 nan 0.000 0.495 393 P HA -0.096 nan 4.420 nan 0.000 0.218 393 P C 0.458 177.772 177.300 0.023 0.000 1.149 393 P CA 0.884 64.004 63.100 0.033 0.000 0.817 393 P CB -0.055 31.660 31.700 0.025 0.000 0.785 394 D N -0.503 119.906 120.400 0.015 0.000 2.870 394 D HA 0.010 4.650 4.640 0.000 0.000 0.241 394 D C 0.259 176.556 176.300 -0.004 0.000 1.234 394 D CA -0.045 53.955 54.000 -0.000 0.000 0.844 394 D CB -0.287 40.509 40.800 -0.007 0.000 1.051 394 D HN -0.008 nan 8.370 nan 0.000 0.469 395 R N 0.327 120.833 120.500 0.011 0.000 2.528 395 R HA 0.264 4.604 4.340 0.000 0.000 0.271 395 R C 0.477 176.758 176.300 -0.030 0.000 1.056 395 R CA -0.587 55.521 56.100 0.012 0.000 1.117 395 R CB 0.683 31.017 30.300 0.058 0.000 1.085 395 R HN 0.340 nan 8.270 nan 0.000 0.530 396 Q N 0.766 120.518 119.800 -0.080 0.000 2.352 396 Q HA -0.004 4.336 4.340 0.000 0.000 0.260 396 Q C -0.614 175.280 176.000 -0.178 0.000 0.976 396 Q CA 0.169 55.797 55.803 -0.292 0.000 0.881 396 Q CB 0.268 28.712 28.738 -0.490 0.000 1.235 396 Q HN 0.507 nan 8.270 nan 0.000 0.419 397 Y N 0.251 120.565 120.300 0.023 0.000 4.490 397 Y HA -0.241 4.309 4.550 0.000 0.000 0.233 397 Y C -0.383 175.531 175.900 0.023 0.000 1.101 397 Y CA -0.055 58.059 58.100 0.023 0.000 2.010 397 Y CB -1.831 36.646 38.460 0.028 0.000 1.622 397 Y HN 0.454 nan 8.280 nan 0.000 0.675 398 I N 0.859 121.490 120.570 0.102 0.000 2.396 398 I HA 0.157 4.327 4.170 0.000 0.000 0.289 398 I C 1.394 177.545 176.117 0.056 0.000 1.056 398 I CA 0.665 62.010 61.300 0.075 0.000 1.365 398 I CB 1.035 39.063 38.000 0.047 0.000 1.407 398 I HN 0.359 nan 8.210 nan 0.000 0.509 399 K N 4.919 125.350 120.400 0.052 0.000 2.021 399 K HA -0.083 4.237 4.320 0.000 0.000 0.205 399 K C 0.820 177.433 176.600 0.022 0.000 1.047 399 K CA 1.227 57.537 56.287 0.038 0.000 0.943 399 K CB -0.064 32.456 32.500 0.033 0.000 0.725 399 K HN 0.641 nan 8.250 nan 0.000 0.439 400 D N -0.169 120.240 120.400 0.016 0.000 2.483 400 D HA 0.228 4.868 4.640 0.000 0.000 0.281 400 D C 0.551 176.856 176.300 0.008 0.000 1.174 400 D CA -0.388 53.617 54.000 0.008 0.000 0.938 400 D CB 0.285 41.085 40.800 -0.000 0.000 1.002 400 D HN 0.266 nan 8.370 nan 0.000 0.501 401 R N 0.773 121.280 120.500 0.011 0.000 2.120 401 R HA -0.141 4.199 4.340 0.000 0.000 0.234 401 R C 2.079 178.386 176.300 0.011 0.000 1.123 401 R CA 1.566 57.674 56.100 0.012 0.000 0.975 401 R CB 0.054 30.360 30.300 0.010 0.000 0.866 401 R HN 0.466 nan 8.270 nan 0.000 0.446 402 E N 1.131 121.336 120.200 0.008 0.000 2.058 402 E HA -0.153 4.197 4.350 0.000 0.000 0.194 402 E C 1.944 178.549 176.600 0.007 0.000 0.997 402 E CA 1.398 57.802 56.400 0.007 0.000 0.801 402 E CB -0.632 29.071 29.700 0.005 0.000 0.746 402 E HN 0.502 nan 8.360 nan 0.000 0.450 403 A N 0.214 123.035 122.820 0.003 0.000 2.019 403 A HA 0.064 4.384 4.320 0.000 0.000 0.219 403 A C 2.666 180.252 177.584 0.003 0.000 1.164 403 A CA 1.715 53.751 52.037 -0.002 0.000 0.644 403 A CB -0.343 18.650 19.000 -0.012 0.000 0.805 403 A HN 0.453 nan 8.150 nan 0.000 0.449 404 V N -0.300 119.620 119.914 0.011 0.000 2.407 404 V HA -0.206 3.914 4.120 0.000 0.000 0.245 404 V C 2.291 178.402 176.094 0.029 0.000 1.041 404 V CA 2.000 64.315 62.300 0.025 0.000 1.040 404 V CB -0.807 31.038 31.823 0.036 0.000 0.671 404 V HN 0.621 nan 8.190 nan 0.000 0.455 405 E N 0.783 120.997 120.200 0.024 0.000 2.118 405 E HA -0.238 4.112 4.350 0.000 0.000 0.195 405 E C 2.464 179.078 176.600 0.024 0.000 0.992 405 E CA 1.827 58.242 56.400 0.025 0.000 0.804 405 E CB -0.306 29.406 29.700 0.020 0.000 0.741 405 E HN 0.674 nan 8.360 nan 0.000 0.458 406 K N 1.008 121.419 120.400 0.019 0.000 2.147 406 K HA -0.097 4.223 4.320 0.000 0.000 0.205 406 K C 1.862 178.473 176.600 0.019 0.000 1.049 406 K CA 1.345 57.642 56.287 0.017 0.000 0.936 406 K CB -0.810 31.697 32.500 0.012 0.000 0.722 406 K HN 0.097 nan 8.250 nan 0.000 0.446 407 L N -0.456 120.780 121.223 0.022 0.000 2.162 407 L HA -0.020 4.320 4.340 0.000 0.000 0.205 407 L C 3.069 179.956 176.870 0.027 0.000 1.086 407 L CA 1.021 55.875 54.840 0.023 0.000 0.778 407 L CB -0.073 42.004 42.059 0.031 0.000 0.928 407 L HN 0.515 nan 8.230 nan 0.000 0.446 408 Q N 0.643 120.464 119.800 0.035 0.000 2.049 408 Q HA -0.212 4.128 4.340 0.000 0.000 0.198 408 Q C 2.362 178.389 176.000 0.045 0.000 0.971 408 Q CA 2.036 57.864 55.803 0.041 0.000 0.833 408 Q CB 0.064 28.829 28.738 0.045 0.000 0.896 408 Q HN 0.510 nan 8.270 nan 0.000 0.434 409 E N 0.934 121.159 120.200 0.042 0.000 2.070 409 E HA -0.191 4.159 4.350 0.000 0.000 0.197 409 E C -0.369 176.259 176.600 0.046 0.000 1.004 409 E CA 1.542 57.970 56.400 0.048 0.000 0.805 409 E CB -2.126 27.597 29.700 0.038 0.000 0.744 409 E HN 0.493 nan 8.360 nan 0.000 0.451 410 P HA -0.152 nan 4.420 nan 0.000 0.216 410 P C 1.473 178.796 177.300 0.039 0.000 1.150 410 P CA 1.199 64.317 63.100 0.030 0.000 0.843 410 P CB -0.148 31.567 31.700 0.025 0.000 0.787 411 L N -2.118 119.133 121.223 0.046 0.000 2.156 411 L HA -0.104 4.236 4.340 0.000 0.000 0.208 411 L C 2.414 179.339 176.870 0.092 0.000 1.095 411 L CA 0.952 55.827 54.840 0.058 0.000 0.770 411 L CB -0.792 41.297 42.059 0.049 0.000 0.914 411 L HN -0.032 nan 8.230 nan 0.000 0.439 412 L N -0.558 120.732 121.223 0.112 0.000 2.072 412 L HA -0.167 4.173 4.340 0.000 0.000 0.205 412 L C 2.196 179.154 176.870 0.147 0.000 1.079 412 L CA 0.930 55.891 54.840 0.202 0.000 0.752 412 L CB -0.531 41.658 42.059 0.217 0.000 0.906 412 L HN 0.223 nan 8.230 nan 0.000 0.436 413 D N -0.253 120.179 120.400 0.053 0.000 2.149 413 D HA -0.156 4.484 4.640 0.000 0.000 0.198 413 D C 2.315 178.590 176.300 -0.041 0.000 0.990 413 D CA 1.088 55.071 54.000 -0.028 0.000 0.839 413 D CB -0.184 40.608 40.800 -0.014 0.000 0.948 413 D HN 0.093 nan 8.370 nan 0.000 0.460 414 V N 0.854 120.775 119.914 0.011 0.000 2.307 414 V HA -0.199 3.921 4.120 0.000 0.000 0.245 414 V C 2.462 178.576 176.094 0.033 0.000 1.045 414 V CA 0.980 63.292 62.300 0.020 0.000 1.024 414 V CB -0.410 31.441 31.823 0.045 0.000 0.651 414 V HN 0.131 nan 8.190 nan 0.000 0.449 415 L N -0.020 121.258 121.223 0.091 0.000 2.046 415 L HA -0.217 4.123 4.340 0.000 0.000 0.208 415 L C 2.521 179.459 176.870 0.114 0.000 1.077 415 L CA 2.239 57.184 54.840 0.176 0.000 0.747 415 L CB -0.680 41.562 42.059 0.306 0.000 0.896 415 L HN 0.390 nan 8.230 nan 0.000 0.432 416 Q N -0.576 119.082 119.800 -0.236 0.000 2.170 416 Q HA -0.231 4.109 4.340 0.000 0.000 0.203 416 Q C 2.275 178.093 176.000 -0.303 0.000 0.976 416 Q CA 2.470 57.805 55.803 -0.780 0.000 0.858 416 Q CB -0.076 27.890 28.738 -1.285 0.000 0.907 416 Q HN 0.539 nan 8.270 nan 0.000 0.433 417 K N 0.614 120.913 120.400 -0.169 0.000 2.026 417 K HA -0.114 4.206 4.320 0.000 0.000 0.208 417 K C 1.811 178.373 176.600 -0.064 0.000 1.048 417 K CA 1.633 57.858 56.287 -0.102 0.000 0.929 417 K CB -1.237 31.222 32.500 -0.068 0.000 0.713 417 K HN 0.369 nan 8.250 nan 0.000 0.439 418 L N 0.256 121.480 121.223 0.002 0.000 2.141 418 L HA -0.152 4.188 4.340 0.000 0.000 0.209 418 L C 2.741 179.676 176.870 0.108 0.000 1.094 418 L CA 0.910 55.787 54.840 0.062 0.000 0.763 418 L CB -0.598 41.582 42.059 0.201 0.000 0.908 418 L HN 0.457 nan 8.230 nan 0.000 0.437 419 C N -0.105 119.286 119.300 0.151 0.000 2.448 419 C HA -0.078 4.382 4.460 0.000 0.000 0.280 419 C C 2.690 177.749 174.990 0.115 0.000 1.398 419 C CA 0.513 59.683 59.018 0.254 0.000 1.774 419 C CB -0.706 27.252 27.740 0.363 0.000 1.888 419 C HN 0.437 nan 8.230 nan 0.000 0.519 420 K N 0.412 120.822 120.400 0.018 0.000 2.166 420 K HA 0.156 4.476 4.320 0.000 0.000 0.201 420 K C 1.721 178.287 176.600 -0.056 0.000 1.052 420 K CA 0.816 57.090 56.287 -0.022 0.000 0.969 420 K CB -0.015 32.454 32.500 -0.052 0.000 0.761 420 K HN 0.437 nan 8.250 nan 0.000 0.459 421 I N 0.725 121.228 120.570 -0.111 0.000 2.141 421 I HA -0.226 3.944 4.170 0.000 0.000 0.236 421 I C 1.931 177.919 176.117 -0.216 0.000 1.071 421 I CA 1.144 62.312 61.300 -0.220 0.000 1.345 421 I CB -0.201 37.564 38.000 -0.392 0.000 1.066 421 I HN 0.226 nan 8.210 nan 0.000 0.406 422 H N 0.392 119.458 119.070 -0.007 0.000 2.547 422 H HA 0.180 4.736 4.556 0.000 0.000 0.266 422 H C 0.336 175.621 175.328 -0.072 0.000 0.988 422 H CA 0.603 56.635 56.048 -0.026 0.000 1.147 422 H CB 0.271 30.026 29.762 -0.012 0.000 1.365 422 H HN 0.365 nan 8.280 nan 0.000 0.589 423 Q N 0.329 120.132 119.800 0.005 0.000 2.903 423 Q HA 0.145 4.485 4.340 0.000 0.000 0.342 423 Q C -2.025 173.956 176.000 -0.033 0.000 0.808 423 Q CA -1.273 54.480 55.803 -0.083 0.000 1.004 423 Q CB 2.021 30.587 28.738 -0.287 0.000 1.470 423 Q HN 0.296 nan 8.270 nan 0.000 0.387 424 P HA -0.141 nan 4.420 nan 0.000 0.216 424 P C 1.248 178.544 177.300 -0.007 0.000 1.153 424 P CA 1.783 64.874 63.100 -0.015 0.000 0.844 424 P CB 0.343 32.031 31.700 -0.020 0.000 0.787 425 E N 0.895 121.088 120.200 -0.012 0.000 2.035 425 E HA -0.222 4.128 4.350 0.000 0.000 0.204 425 E C 1.317 177.921 176.600 0.006 0.000 1.025 425 E CA 1.718 58.115 56.400 -0.005 0.000 0.835 425 E CB -1.522 28.172 29.700 -0.011 0.000 0.764 425 E HN 0.295 nan 8.360 nan 0.000 0.457 426 N N 0.577 119.283 118.700 0.010 0.000 2.439 426 N HA 0.210 4.950 4.740 0.000 0.000 0.249 426 N C -2.202 173.352 175.510 0.074 0.000 1.003 426 N CA -2.401 50.673 53.050 0.040 0.000 0.942 426 N CB 1.940 40.457 38.487 0.049 0.000 1.115 426 N HN -0.057 nan 8.380 nan 0.000 0.505 427 P HA -0.021 nan 4.420 nan 0.000 0.227 427 P C 0.756 178.136 177.300 0.133 0.000 1.161 427 P CA 0.757 63.910 63.100 0.089 0.000 0.788 427 P CB 0.449 32.181 31.700 0.054 0.000 0.822 428 Q N -0.869 118.999 119.800 0.113 0.000 2.364 428 Q HA -0.189 4.151 4.340 0.000 0.000 0.207 428 Q C 1.909 177.983 176.000 0.123 0.000 0.970 428 Q CA 1.015 56.881 55.803 0.105 0.000 0.888 428 Q CB -1.084 27.692 28.738 0.064 0.000 0.951 428 Q HN 0.472 nan 8.270 nan 0.000 0.469 429 H N 0.511 119.618 119.070 0.063 0.000 2.325 429 H HA -0.220 4.336 4.556 0.000 0.000 0.293 429 H C 1.599 176.975 175.328 0.080 0.000 1.106 429 H CA 2.031 58.112 56.048 0.055 0.000 1.247 429 H CB -0.430 29.367 29.762 0.058 0.000 1.359 429 H HN 0.259 nan 8.280 nan 0.000 0.488 430 F N 0.464 120.388 119.950 -0.043 0.000 2.202 430 F HA -0.106 4.421 4.527 0.000 0.000 0.301 430 F C 2.339 178.079 175.800 -0.101 0.000 1.082 430 F CA 1.446 59.390 58.000 -0.093 0.000 1.313 430 F CB -0.624 38.368 39.000 -0.012 0.000 1.024 430 F HN 0.274 nan 8.300 nan 0.000 0.495 431 A N -0.649 122.094 122.820 -0.128 0.000 2.132 431 A HA 0.043 4.363 4.320 0.000 0.000 0.213 431 A C 2.009 179.479 177.584 -0.190 0.000 1.154 431 A CA 0.710 52.625 52.037 -0.202 0.000 0.753 431 A CB -0.550 18.427 19.000 -0.038 0.000 0.826 431 A HN 0.488 nan 8.150 nan 0.000 0.469 432 E N 0.130 120.228 120.200 -0.172 0.000 2.107 432 E HA -0.070 4.280 4.350 0.000 0.000 0.191 432 E C 1.706 178.175 176.600 -0.218 0.000 0.982 432 E CA 0.794 57.100 56.400 -0.158 0.000 0.809 432 E CB -0.202 29.430 29.700 -0.114 0.000 0.756 432 E HN 0.597 nan 8.360 nan 0.000 0.459 433 L N 0.637 121.661 121.223 -0.332 0.000 2.046 433 L HA -0.176 4.164 4.340 0.000 0.000 0.208 433 L C 2.321 179.038 176.870 -0.255 0.000 1.077 433 L CA 1.020 55.672 54.840 -0.313 0.000 0.747 433 L CB -0.432 41.403 42.059 -0.373 0.000 0.896 433 L HN 0.205 nan 8.230 nan 0.000 0.432 434 L N -0.626 120.398 121.223 -0.332 0.000 2.395 434 L HA 0.008 4.348 4.340 0.000 0.000 0.218 434 L C 2.594 179.371 176.870 -0.155 0.000 1.130 434 L CA 0.620 55.300 54.840 -0.266 0.000 0.826 434 L CB -0.990 40.849 42.059 -0.368 0.000 0.941 434 L HN 0.266 nan 8.230 nan 0.000 0.451 435 G N 0.247 108.966 108.800 -0.136 0.000 2.432 435 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 435 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 435 G C 1.749 176.626 174.900 -0.038 0.000 1.135 435 G CA 0.206 45.257 45.100 -0.081 0.000 0.767 435 G HN 0.160 nan 8.290 nan 0.000 0.550 436 R N 0.063 120.553 120.500 -0.016 0.000 2.073 436 R HA 0.070 4.410 4.340 0.000 0.000 0.234 436 R C 2.560 178.902 176.300 0.070 0.000 1.134 436 R CA 0.527 56.684 56.100 0.095 0.000 0.952 436 R CB -1.406 28.963 30.300 0.116 0.000 0.850 436 R HN 0.418 nan 8.270 nan 0.000 0.433 437 L N 0.800 122.029 121.223 0.011 0.000 2.103 437 L HA -0.271 4.069 4.340 0.000 0.000 0.215 437 L C 1.859 178.714 176.870 -0.025 0.000 1.080 437 L CA 1.847 56.686 54.840 -0.002 0.000 0.764 437 L CB -0.290 41.750 42.059 -0.031 0.000 0.890 437 L HN 0.261 nan 8.230 nan 0.000 0.435 438 T N -1.914 112.613 114.554 -0.045 0.000 2.976 438 T HA -0.092 4.258 4.350 0.000 0.000 0.257 438 T C 1.604 176.235 174.700 -0.115 0.000 1.051 438 T CA 0.880 62.937 62.100 -0.071 0.000 1.141 438 T CB -0.027 68.799 68.868 -0.070 0.000 0.881 438 T HN 0.386 nan 8.240 nan 0.000 0.461 439 E N 1.177 121.316 120.200 -0.101 0.000 2.072 439 E HA 0.005 4.355 4.350 0.000 0.000 0.191 439 E C 2.094 178.485 176.600 -0.349 0.000 0.985 439 E CA 0.706 56.987 56.400 -0.198 0.000 0.801 439 E CB -0.310 29.379 29.700 -0.018 0.000 0.750 439 E HN 0.358 nan 8.360 nan 0.000 0.452 440 L N 0.693 121.801 121.223 -0.192 0.000 2.127 440 L HA -0.192 4.148 4.340 0.000 0.000 0.211 440 L C 2.576 179.344 176.870 -0.170 0.000 1.089 440 L CA 0.883 55.588 54.840 -0.224 0.000 0.757 440 L CB -0.247 41.774 42.059 -0.064 0.000 0.899 440 L HN 0.087 nan 8.230 nan 0.000 0.434 441 R N -0.691 119.724 120.500 -0.141 0.000 2.115 441 R HA -0.082 4.258 4.340 0.000 0.000 0.226 441 R C 2.163 178.371 176.300 -0.153 0.000 1.100 441 R CA 1.512 57.548 56.100 -0.107 0.000 0.980 441 R CB -0.530 29.722 30.300 -0.081 0.000 0.875 441 R HN 0.346 nan 8.270 nan 0.000 0.445 442 T N 0.657 115.044 114.554 -0.278 0.000 2.833 442 T HA -0.083 4.267 4.350 0.000 0.000 0.269 442 T C 1.554 176.069 174.700 -0.308 0.000 1.054 442 T CA 1.170 63.069 62.100 -0.336 0.000 1.135 442 T CB -0.234 68.343 68.868 -0.486 0.000 0.869 442 T HN 0.197 nan 8.240 nan 0.000 0.466 443 F N 1.559 121.354 119.950 -0.257 0.000 2.234 443 F HA -0.043 4.484 4.527 0.000 0.000 0.299 443 F C 2.524 178.342 175.800 0.029 0.000 1.087 443 F CA 0.140 58.018 58.000 -0.202 0.000 1.340 443 F CB -0.308 38.221 39.000 -0.785 0.000 1.031 443 F HN 0.067 nan 8.300 nan 0.000 0.500 444 N N 0.281 119.059 118.700 0.129 0.000 2.018 444 N HA -0.264 4.476 4.740 0.000 0.000 0.196 444 N C 2.112 177.654 175.510 0.054 0.000 1.043 444 N CA 1.988 55.087 53.050 0.081 0.000 0.856 444 N CB -1.232 37.270 38.487 0.025 0.000 1.042 444 N HN 0.532 nan 8.380 nan 0.000 0.423 445 H N -1.485 117.590 119.070 0.007 0.000 2.321 445 H HA -0.182 4.374 4.556 0.000 0.000 0.295 445 H C 2.299 177.612 175.328 -0.025 0.000 1.102 445 H CA 3.107 59.141 56.048 -0.023 0.000 1.266 445 H CB -1.796 27.936 29.762 -0.050 0.000 1.363 445 H HN 0.744 nan 8.280 nan 0.000 0.492 446 H N -0.942 118.146 119.070 0.029 0.000 2.357 446 H HA -0.129 4.427 4.556 0.000 0.000 0.301 446 H C 2.324 177.550 175.328 -0.169 0.000 1.082 446 H CA 1.606 57.659 56.048 0.009 0.000 1.342 446 H CB -1.034 28.878 29.762 0.249 0.000 1.389 446 H HN 0.921 nan 8.280 nan 0.000 0.511 447 H N 0.987 119.952 119.070 -0.173 0.000 2.352 447 H HA -0.055 4.501 4.556 0.000 0.000 0.299 447 H C 2.730 177.738 175.328 -0.533 0.000 1.097 447 H CA 1.800 57.600 56.048 -0.413 0.000 1.311 447 H CB -0.648 28.967 29.762 -0.246 0.000 1.377 447 H HN 0.622 nan 8.280 nan 0.000 0.504 448 A N 1.300 123.979 122.820 -0.235 0.000 1.902 448 A HA -0.148 4.172 4.320 0.000 0.000 0.217 448 A C 2.406 179.788 177.584 -0.337 0.000 1.181 448 A CA 1.481 53.368 52.037 -0.251 0.000 0.623 448 A CB -0.339 18.593 19.000 -0.113 0.000 0.818 448 A HN 0.438 nan 8.150 nan 0.000 0.443 449 E N -0.603 119.413 120.200 -0.307 0.000 2.058 449 E HA -0.185 4.165 4.350 0.000 0.000 0.194 449 E C 2.163 178.483 176.600 -0.466 0.000 0.997 449 E CA 1.280 57.500 56.400 -0.299 0.000 0.801 449 E CB -0.344 29.225 29.700 -0.217 0.000 0.746 449 E HN 0.531 nan 8.360 nan 0.000 0.450 450 M N 0.381 119.549 119.600 -0.720 0.000 2.067 450 M HA -0.150 4.330 4.480 0.000 0.000 0.260 450 M C 2.623 178.051 176.300 -1.455 0.000 1.069 450 M CA 1.005 55.638 55.300 -1.111 0.000 1.117 450 M CB -1.139 30.570 32.600 -1.485 0.000 1.334 450 M HN 0.146 nan 8.290 nan 0.000 0.407 451 L N 0.211 120.566 121.223 -1.446 0.000 2.064 451 L HA -0.325 4.015 4.340 0.000 0.000 0.216 451 L C 2.637 179.268 176.870 -0.398 0.000 1.077 451 L CA 1.412 55.664 54.840 -0.980 0.000 0.766 451 L CB -0.259 41.394 42.059 -0.677 0.000 0.890 451 L HN 0.344 nan 8.230 nan 0.000 0.435 452 M N -1.673 117.724 119.600 -0.338 0.000 2.065 452 M HA -0.245 4.235 4.480 0.000 0.000 0.259 452 M C 2.529 178.780 176.300 -0.081 0.000 1.069 452 M CA 1.982 57.200 55.300 -0.136 0.000 1.110 452 M CB -1.260 31.262 32.600 -0.131 0.000 1.328 452 M HN 0.293 nan 8.290 nan 0.000 0.405 453 S N 0.048 115.629 115.700 -0.198 0.000 2.381 453 S HA -0.192 4.278 4.470 0.000 0.000 0.230 453 S C 1.641 176.329 174.600 0.146 0.000 1.052 453 S CA 1.707 59.855 58.200 -0.086 0.000 1.068 453 S CB -0.256 62.825 63.200 -0.198 0.000 0.918 453 S HN 0.498 nan 8.310 nan 0.000 0.448 454 W N 1.342 122.710 121.300 0.113 0.000 2.407 454 W HA 0.173 4.833 4.660 0.000 0.000 0.305 454 W C 2.722 179.412 176.519 0.285 0.000 1.196 454 W CA 0.194 57.690 57.345 0.252 0.000 1.311 454 W CB -1.445 28.210 29.460 0.324 0.000 1.135 454 W HN 0.356 nan 8.180 nan 0.000 0.514 455 R N 0.629 121.433 120.500 0.508 0.000 2.094 455 R HA -0.180 4.160 4.340 0.000 0.000 0.239 455 R C 2.139 178.560 176.300 0.202 0.000 1.137 455 R CA 2.672 58.997 56.100 0.375 0.000 0.943 455 R CB -1.165 29.310 30.300 0.292 0.000 0.850 455 R HN 0.192 nan 8.270 nan 0.000 0.433 456 V N -0.443 119.557 119.914 0.144 0.000 2.720 456 V HA -0.112 4.008 4.120 0.000 0.000 0.256 456 V C 0.974 177.101 176.094 0.056 0.000 1.082 456 V CA 1.645 63.992 62.300 0.079 0.000 1.101 456 V CB -0.482 31.372 31.823 0.051 0.000 0.693 456 V HN 0.245 nan 8.190 nan 0.000 0.479 457 N N 1.401 120.151 118.700 0.084 0.000 2.441 457 N HA 0.016 4.756 4.740 0.000 0.000 0.225 457 N C 0.501 175.911 175.510 -0.166 0.000 1.208 457 N CA 0.909 53.948 53.050 -0.018 0.000 0.847 457 N CB -0.457 38.048 38.487 0.030 0.000 1.121 457 N HN 0.673 nan 8.380 nan 0.000 0.479 458 D N 0.794 121.145 120.400 -0.083 0.000 2.702 458 D HA -0.232 4.408 4.640 0.000 0.000 0.233 458 D C -0.604 175.551 176.300 -0.242 0.000 1.164 458 D CA 0.949 54.877 54.000 -0.120 0.000 0.638 458 D CB -1.734 38.987 40.800 -0.132 0.000 1.041 458 D HN 0.486 nan 8.370 nan 0.000 0.422 459 H N -0.192 118.777 119.070 -0.169 0.000 2.646 459 H HA 0.545 5.101 4.556 0.000 0.000 0.325 459 H C 0.918 175.926 175.328 -0.532 0.000 1.075 459 H CA 0.651 56.438 56.048 -0.435 0.000 1.421 459 H CB 0.797 30.214 29.762 -0.574 0.000 1.461 459 H HN 0.250 nan 8.280 nan 0.000 0.525 460 K N 3.775 123.932 120.400 -0.406 0.000 2.156 460 K HA 0.506 4.826 4.320 0.000 0.000 0.271 460 K C -1.211 175.107 176.600 -0.470 0.000 0.995 460 K CA -0.394 55.715 56.287 -0.298 0.000 0.890 460 K CB 0.482 32.912 32.500 -0.117 0.000 1.073 460 K HN 0.490 nan 8.250 nan 0.000 0.454 461 F N -0.340 119.726 119.950 0.192 0.000 2.654 461 F HA 0.593 5.120 4.527 0.000 0.000 0.334 461 F C 1.274 177.136 175.800 0.103 0.000 1.078 461 F CA -0.739 57.372 58.000 0.184 0.000 0.986 461 F CB 2.418 41.570 39.000 0.254 0.000 1.362 461 F HN 0.604 nan 8.300 nan 0.000 0.498 462 T N -1.619 113.097 114.554 0.270 0.000 2.899 462 T HA 0.281 4.631 4.350 0.000 0.000 0.284 462 T C -1.972 172.780 174.700 0.087 0.000 1.004 462 T CA -1.876 60.298 62.100 0.123 0.000 1.043 462 T CB 1.520 70.426 68.868 0.062 0.000 1.013 462 T HN 0.331 nan 8.240 nan 0.000 0.518 463 P HA -0.072 nan 4.420 nan 0.000 0.221 463 P C 1.467 178.758 177.300 -0.015 0.000 1.145 463 P CA 0.401 63.517 63.100 0.027 0.000 0.795 463 P CB 0.061 31.772 31.700 0.018 0.000 0.775 464 L N -0.934 120.262 121.223 -0.046 0.000 2.162 464 L HA 0.044 4.384 4.340 0.000 0.000 0.205 464 L C 2.427 179.171 176.870 -0.209 0.000 1.086 464 L CA 1.380 56.158 54.840 -0.103 0.000 0.778 464 L CB -1.217 40.783 42.059 -0.098 0.000 0.928 464 L HN -0.188 nan 8.230 nan 0.000 0.446 465 L N -0.967 120.111 121.223 -0.241 0.000 2.179 465 L HA -0.109 4.231 4.340 0.000 0.000 0.208 465 L C 2.320 178.988 176.870 -0.337 0.000 1.096 465 L CA 0.848 55.374 54.840 -0.523 0.000 0.779 465 L CB -0.374 41.429 42.059 -0.426 0.000 0.922 465 L HN 0.296 nan 8.230 nan 0.000 0.443 466 E N -0.033 120.125 120.200 -0.070 0.000 2.150 466 E HA -0.258 4.092 4.350 0.000 0.000 0.193 466 E C 1.976 178.578 176.600 0.003 0.000 0.985 466 E CA 1.095 57.517 56.400 0.037 0.000 0.814 466 E CB 0.093 29.854 29.700 0.101 0.000 0.752 466 E HN 0.437 nan 8.360 nan 0.000 0.466 467 E N 0.693 120.861 120.200 -0.053 0.000 2.046 467 E HA -0.159 4.191 4.350 0.000 0.000 0.190 467 E C 2.047 178.606 176.600 -0.069 0.000 0.982 467 E CA 0.531 56.904 56.400 -0.045 0.000 0.800 467 E CB 0.023 29.694 29.700 -0.049 0.000 0.756 467 E HN 0.130 nan 8.360 nan 0.000 0.449 468 I N -0.005 120.446 120.570 -0.199 0.000 2.454 468 I HA -0.206 3.964 4.170 0.000 0.000 0.254 468 I C 0.901 176.974 176.117 -0.074 0.000 1.156 468 I CA 1.001 62.157 61.300 -0.240 0.000 1.433 468 I CB 0.120 37.821 38.000 -0.498 0.000 1.082 468 I HN 0.317 nan 8.210 nan 0.000 0.432 469 W N 0.551 121.858 121.300 0.012 0.000 3.008 469 W HA 0.273 4.933 4.660 -0.000 0.000 0.355 469 W C 0.068 176.593 176.519 0.011 0.000 1.095 469 W CA -0.291 57.062 57.345 0.013 0.000 1.738 469 W CB -0.633 28.833 29.460 0.010 0.000 1.091 469 W HN 0.110 nan 8.180 nan 0.000 0.574 470 D N -0.282 120.224 120.400 0.175 0.000 2.775 470 D HA -0.177 4.463 4.640 0.000 0.000 0.235 470 D C 0.293 176.660 176.300 0.111 0.000 1.120 470 D CA 0.916 54.981 54.000 0.109 0.000 0.708 470 D CB -1.801 39.053 40.800 0.089 0.000 1.084 470 D HN 0.167 nan 8.370 nan 0.000 0.434 471 V N -0.436 119.555 119.914 0.129 0.000 2.521 471 V HA 0.442 4.562 4.120 0.000 0.000 0.286 471 V C 1.170 177.327 176.094 0.105 0.000 1.034 471 V CA 1.149 63.526 62.300 0.128 0.000 1.045 471 V CB 0.381 32.303 31.823 0.164 0.000 0.974 471 V HN 0.382 nan 8.190 nan 0.000 0.480 472 Q N 0.000 119.855 119.800 0.092 0.000 2.315 472 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 472 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 472 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 472 Q HN 0.000 nan 8.270 nan 0.000 0.481