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 3dcu_1_A DATA FIRST_RESID 244 DATA SEQUENCE ELTPDQQTLL HFIMDSYNKQ RMPQEITNKI LKEEFSAEEN FLILTEMATN DATA SEQUENCE HVQVLVEFTK KLPGFQTLDH EDQIALLKGS AVEAMFLRSA EIFNKKLPSG DATA SEQUENCE HSDLLEERIR NSGISDEYIT PMFSFYKSIG ELKMTQEEYA LLTAIVILSP DATA SEQUENCE DRQYIKDREA VEKLQEPLLD VLQKLCKIHQ PENPQHFACL LGRLTELRTF DATA SEQUENCE NHHHAEMLMS WRVNDHKFTP LLCEIWDVQ 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 E HA 0.000 nan 4.350 nan 0.000 0.291 244 E C 0.000 176.582 176.600 -0.030 0.000 1.382 244 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 244 E CB 0.000 29.680 29.700 -0.032 0.000 0.812 245 L N 2.157 123.370 121.223 -0.017 0.000 2.312 245 L HA 0.736 5.077 4.340 0.003 0.000 0.281 245 L C 1.163 178.033 176.870 0.000 0.000 1.070 245 L CA 0.523 55.362 54.840 -0.002 0.000 0.805 245 L CB 1.686 43.758 42.059 0.022 0.000 1.174 245 L HN 0.972 nan 8.230 nan 0.000 0.434 246 T N 2.979 117.533 114.554 -0.000 0.000 2.766 246 T HA 0.313 4.665 4.350 0.003 0.000 0.295 246 T C -1.744 172.958 174.700 0.004 0.000 1.024 246 T CA -0.862 61.237 62.100 -0.001 0.000 1.018 246 T CB 0.819 69.686 68.868 -0.002 0.000 1.002 246 T HN 0.625 nan 8.240 nan 0.000 0.532 247 P HA 0.008 nan 4.420 nan 0.000 0.216 247 P C 1.061 178.362 177.300 0.003 0.000 1.153 247 P CA 1.079 64.177 63.100 -0.003 0.000 0.844 247 P CB -0.061 31.635 31.700 -0.007 0.000 0.787 248 D N -1.039 119.364 120.400 0.005 0.000 2.312 248 D HA -0.116 4.525 4.640 0.003 0.000 0.211 248 D C 2.016 178.326 176.300 0.016 0.000 0.964 248 D CA 1.002 55.007 54.000 0.009 0.000 0.877 248 D CB -0.102 40.702 40.800 0.007 0.000 0.924 248 D HN 0.193 nan 8.370 nan 0.000 0.515 249 Q N -1.286 118.525 119.800 0.018 0.000 2.287 249 Q HA 0.019 4.361 4.340 0.003 0.000 0.201 249 Q C 2.432 178.458 176.000 0.042 0.000 0.946 249 Q CA 0.998 56.818 55.803 0.027 0.000 0.868 249 Q CB -0.216 28.535 28.738 0.022 0.000 0.967 249 Q HN 0.357 nan 8.270 nan 0.000 0.516 250 Q N 0.602 120.425 119.800 0.038 0.000 2.368 250 Q HA -0.155 4.187 4.340 0.003 0.000 0.210 250 Q C 1.757 177.796 176.000 0.065 0.000 0.982 250 Q CA 1.940 57.775 55.803 0.053 0.000 0.884 250 Q CB -1.067 27.685 28.738 0.023 0.000 0.933 250 Q HN 0.303 nan 8.270 nan 0.000 0.460 251 T N -0.688 113.894 114.554 0.047 0.000 3.009 251 T HA 0.065 4.416 4.350 0.003 0.000 0.258 251 T C 1.803 176.556 174.700 0.087 0.000 1.063 251 T CA 0.900 63.033 62.100 0.056 0.000 1.139 251 T CB -0.174 68.709 68.868 0.026 0.000 0.890 251 T HN 0.478 nan 8.240 nan 0.000 0.471 252 L N 1.624 122.888 121.223 0.069 0.000 1.973 252 L HA 0.134 4.475 4.340 0.003 0.000 0.208 252 L C 2.220 179.139 176.870 0.082 0.000 1.073 252 L CA 1.751 56.628 54.840 0.061 0.000 0.746 252 L CB -1.111 40.976 42.059 0.046 0.000 0.891 252 L HN 0.302 nan 8.230 nan 0.000 0.433 253 L N -0.969 120.309 121.223 0.091 0.000 2.197 253 L HA -0.281 4.061 4.340 0.003 0.000 0.215 253 L C 2.314 179.250 176.870 0.110 0.000 1.095 253 L CA 2.096 56.993 54.840 0.096 0.000 0.764 253 L CB -0.831 41.289 42.059 0.101 0.000 0.897 253 L HN 0.513 nan 8.230 nan 0.000 0.436 254 H N -1.718 117.378 119.070 0.044 0.000 2.343 254 H HA -0.016 4.542 4.556 0.003 0.000 0.303 254 H C 2.208 177.568 175.328 0.053 0.000 1.068 254 H CA 2.155 58.231 56.048 0.048 0.000 1.359 254 H CB -0.450 29.335 29.762 0.038 0.000 1.402 254 H HN 0.350 nan 8.280 nan 0.000 0.515 255 F N 0.759 120.793 119.950 0.141 0.000 2.126 255 F HA -0.099 4.430 4.527 0.003 0.000 0.299 255 F C 2.593 178.423 175.800 0.050 0.000 1.096 255 F CA 1.776 59.822 58.000 0.077 0.000 1.255 255 F CB -1.211 37.822 39.000 0.055 0.000 0.997 255 F HN 0.201 nan 8.300 nan 0.000 0.479 256 I N -0.497 120.106 120.570 0.055 0.000 2.163 256 I HA -0.293 3.879 4.170 0.003 0.000 0.240 256 I C 2.651 178.879 176.117 0.185 0.000 1.081 256 I CA 1.478 62.830 61.300 0.087 0.000 1.353 256 I CB -0.524 37.525 38.000 0.082 0.000 1.054 256 I HN 0.276 nan 8.210 nan 0.000 0.407 257 M N 0.051 119.706 119.600 0.090 0.000 2.267 257 M HA -0.244 4.238 4.480 0.003 0.000 0.263 257 M C 1.713 178.058 176.300 0.076 0.000 1.063 257 M CA 1.595 56.935 55.300 0.066 0.000 1.090 257 M CB -1.415 31.142 32.600 -0.072 0.000 1.392 257 M HN 0.217 nan 8.290 nan 0.000 0.422 258 D N -0.151 120.268 120.400 0.032 0.000 2.084 258 D HA -0.078 4.564 4.640 0.003 0.000 0.196 258 D C 1.860 178.230 176.300 0.116 0.000 0.985 258 D CA 1.545 55.568 54.000 0.038 0.000 0.826 258 D CB 0.184 41.002 40.800 0.031 0.000 0.978 258 D HN 0.194 nan 8.370 nan 0.000 0.456 259 S N -0.994 114.815 115.700 0.183 0.000 2.383 259 S HA -0.192 4.280 4.470 0.003 0.000 0.229 259 S C 1.688 176.517 174.600 0.382 0.000 1.030 259 S CA 0.630 58.994 58.200 0.273 0.000 1.002 259 S CB -0.541 62.795 63.200 0.227 0.000 0.829 259 S HN 0.412 nan 8.310 nan 0.000 0.467 260 Y N 2.124 122.597 120.300 0.288 0.000 2.574 260 Y HA 0.046 4.598 4.550 0.003 0.000 0.294 260 Y C 1.533 177.404 175.900 -0.048 0.000 1.142 260 Y CA 0.754 58.857 58.100 0.006 0.000 1.314 260 Y CB -0.030 38.428 38.460 -0.003 0.000 0.991 260 Y HN 0.217 nan 8.280 nan 0.000 0.555 261 N N -1.247 117.463 118.700 0.016 0.000 2.166 261 N HA 0.038 4.780 4.740 0.003 0.000 0.213 261 N C 1.797 177.276 175.510 -0.051 0.000 1.222 261 N CA 0.741 53.758 53.050 -0.054 0.000 0.900 261 N CB 0.321 38.818 38.487 0.017 0.000 1.055 261 N HN 0.325 nan 8.380 nan 0.000 0.515 262 K N 1.453 121.846 120.400 -0.013 0.000 1.964 262 K HA -0.017 4.304 4.320 0.003 0.000 0.218 262 K C 1.477 178.052 176.600 -0.042 0.000 1.043 262 K CA 1.850 58.132 56.287 -0.009 0.000 0.966 262 K CB -1.573 30.942 32.500 0.026 0.000 0.739 262 K HN 0.379 nan 8.250 nan 0.000 0.443 263 Q N -0.814 118.956 119.800 -0.049 0.000 2.535 263 Q HA 0.546 4.888 4.340 0.003 0.000 0.228 263 Q C 0.461 176.391 176.000 -0.117 0.000 1.062 263 Q CA 0.501 56.259 55.803 -0.074 0.000 0.967 263 Q CB -0.265 28.428 28.738 -0.075 0.000 1.273 263 Q HN 1.617 nan 8.270 nan 0.000 0.554 264 R N 0.079 120.516 120.500 -0.104 0.000 2.687 264 R HA 0.645 4.987 4.340 0.003 0.000 0.265 264 R C -0.674 175.577 176.300 -0.082 0.000 1.048 264 R CA -0.348 55.685 56.100 -0.110 0.000 0.884 264 R CB 0.553 30.794 30.300 -0.099 0.000 1.258 264 R HN 0.872 nan 8.270 nan 0.000 0.469 265 M N 2.956 122.512 119.600 -0.073 0.000 2.228 265 M HA 0.263 4.745 4.480 0.003 0.000 0.351 265 M C -1.864 174.408 176.300 -0.047 0.000 1.233 265 M CA -1.406 53.864 55.300 -0.051 0.000 1.129 265 M CB 0.854 33.429 32.600 -0.042 0.000 1.604 265 M HN 0.523 nan 8.290 nan 0.000 0.457 266 P HA 0.092 nan 4.420 nan 0.000 0.265 266 P C 0.542 177.827 177.300 -0.026 0.000 1.193 266 P CA 0.282 63.362 63.100 -0.033 0.000 0.765 266 P CB 0.314 31.995 31.700 -0.032 0.000 0.823 267 Q N 2.157 121.946 119.800 -0.019 0.000 2.167 267 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 267 Q C 2.198 178.194 176.000 -0.006 0.000 0.970 267 Q CA 2.267 58.067 55.803 -0.005 0.000 0.855 267 Q CB -1.716 27.019 28.738 -0.004 0.000 0.911 267 Q HN 0.661 nan 8.270 nan 0.000 0.438 268 E N 0.668 120.858 120.200 -0.017 0.000 2.153 268 E HA -0.058 4.294 4.350 0.003 0.000 0.194 268 E C 1.954 178.535 176.600 -0.032 0.000 0.988 268 E CA 1.382 57.769 56.400 -0.023 0.000 0.811 268 E CB -0.581 29.105 29.700 -0.024 0.000 0.746 268 E HN 0.847 nan 8.360 nan 0.000 0.466 269 I N 0.966 121.517 120.570 -0.032 0.000 2.270 269 I HA -0.120 4.052 4.170 0.003 0.000 0.239 269 I C 3.099 179.192 176.117 -0.040 0.000 1.080 269 I CA 1.690 62.965 61.300 -0.042 0.000 1.383 269 I CB -0.571 37.404 38.000 -0.042 0.000 1.097 269 I HN 0.430 nan 8.210 nan 0.000 0.420 270 T N -0.969 113.575 114.554 -0.016 0.000 2.869 270 T HA -0.166 4.186 4.350 0.003 0.000 0.270 270 T C 1.601 176.327 174.700 0.044 0.000 1.082 270 T CA 1.431 63.547 62.100 0.027 0.000 1.123 270 T CB -0.565 68.332 68.868 0.048 0.000 0.856 270 T HN 0.213 nan 8.240 nan 0.000 0.499 271 N N 1.382 120.076 118.700 -0.010 0.000 2.396 271 N HA 0.036 4.777 4.740 0.003 0.000 0.180 271 N C 1.725 177.121 175.510 -0.190 0.000 1.028 271 N CA 0.741 53.738 53.050 -0.088 0.000 0.893 271 N CB -0.129 38.331 38.487 -0.044 0.000 0.967 271 N HN 0.622 nan 8.380 nan 0.000 0.440 272 K N 0.623 120.937 120.400 -0.145 0.000 2.283 272 K HA 0.059 4.381 4.320 0.003 0.000 0.202 272 K C 1.825 178.287 176.600 -0.230 0.000 1.048 272 K CA 0.439 56.627 56.287 -0.164 0.000 0.948 272 K CB 0.074 32.498 32.500 -0.128 0.000 0.742 272 K HN 0.214 nan 8.250 nan 0.000 0.458 273 I N 0.890 121.322 120.570 -0.231 0.000 2.335 273 I HA -0.277 3.895 4.170 0.003 0.000 0.251 273 I C 2.204 178.172 176.117 -0.247 0.000 1.129 273 I CA 0.847 62.017 61.300 -0.217 0.000 1.402 273 I CB -0.181 37.772 38.000 -0.078 0.000 1.069 273 I HN 0.143 nan 8.210 nan 0.000 0.424 274 L N 1.100 122.095 121.223 -0.380 0.000 2.187 274 L HA -0.009 4.333 4.340 0.003 0.000 0.197 274 L C 2.759 179.592 176.870 -0.062 0.000 1.090 274 L CA 2.340 57.051 54.840 -0.216 0.000 0.781 274 L CB -1.125 40.694 42.059 -0.399 0.000 0.956 274 L HN 0.046 nan 8.230 nan 0.000 0.463 275 K N -0.016 120.315 120.400 -0.115 0.000 1.978 275 K HA -0.077 4.245 4.320 0.003 0.000 0.214 275 K C 1.083 177.651 176.600 -0.054 0.000 1.049 275 K CA 1.457 57.712 56.287 -0.053 0.000 0.939 275 K CB -1.342 31.120 32.500 -0.065 0.000 0.721 275 K HN 0.501 nan 8.250 nan 0.000 0.441 276 E N 0.716 120.831 120.200 -0.141 0.000 2.521 276 E HA 0.212 4.563 4.350 0.003 0.000 0.270 276 E C 0.788 177.281 176.600 -0.179 0.000 1.082 276 E CA 0.706 57.010 56.400 -0.161 0.000 0.997 276 E CB -0.197 29.373 29.700 -0.216 0.000 0.990 276 E HN 0.666 nan 8.360 nan 0.000 0.458 277 E N 1.254 121.404 120.200 -0.084 0.000 2.425 277 E HA 0.085 4.436 4.350 0.003 0.000 0.258 277 E C -0.348 176.186 176.600 -0.110 0.000 1.151 277 E CA 0.149 56.564 56.400 0.025 0.000 0.958 277 E CB 0.060 29.782 29.700 0.038 0.000 0.968 277 E HN 0.354 nan 8.360 nan 0.000 0.451 278 F N 1.414 121.373 119.950 0.015 0.000 2.334 278 F HA 0.363 4.891 4.527 0.003 0.000 0.343 278 F C 0.494 176.315 175.800 0.035 0.000 1.136 278 F CA -0.174 57.842 58.000 0.026 0.000 1.237 278 F CB 0.902 39.915 39.000 0.022 0.000 1.525 278 F HN 0.452 nan 8.300 nan 0.000 0.528 279 S N -0.215 115.554 115.700 0.115 0.000 2.600 279 S HA 0.753 5.224 4.470 0.003 0.000 0.300 279 S C 0.918 175.582 174.600 0.107 0.000 1.087 279 S CA -0.434 57.830 58.200 0.106 0.000 0.965 279 S CB 1.851 65.095 63.200 0.073 0.000 1.089 279 S HN 0.405 nan 8.310 nan 0.000 0.496 280 A N 0.681 123.571 122.820 0.117 0.000 2.024 280 A HA 0.077 4.398 4.320 0.003 0.000 0.220 280 A C 2.124 179.810 177.584 0.170 0.000 1.164 280 A CA 2.091 54.216 52.037 0.148 0.000 0.643 280 A CB -1.669 17.414 19.000 0.137 0.000 0.806 280 A HN 1.155 nan 8.150 nan 0.000 0.451 281 E N -0.183 120.091 120.200 0.123 0.000 2.042 281 E HA -0.102 4.250 4.350 0.003 0.000 0.189 281 E C 1.831 178.506 176.600 0.124 0.000 0.974 281 E CA 1.366 57.840 56.400 0.124 0.000 0.806 281 E CB -0.706 29.029 29.700 0.057 0.000 0.769 281 E HN 0.635 nan 8.360 nan 0.000 0.451 282 E N 1.360 121.596 120.200 0.060 0.000 2.110 282 E HA -0.178 4.174 4.350 0.003 0.000 0.193 282 E C 1.965 178.558 176.600 -0.011 0.000 0.988 282 E CA 1.575 57.978 56.400 0.004 0.000 0.804 282 E CB -0.197 29.476 29.700 -0.045 0.000 0.745 282 E HN 0.476 nan 8.360 nan 0.000 0.458 283 N N -0.242 118.473 118.700 0.024 0.000 2.058 283 N HA -0.175 4.567 4.740 0.003 0.000 0.191 283 N C 1.716 177.256 175.510 0.050 0.000 1.037 283 N CA 1.318 54.381 53.050 0.022 0.000 0.848 283 N CB -0.725 37.822 38.487 0.100 0.000 1.021 283 N HN 0.246 nan 8.380 nan 0.000 0.422 284 F N 1.951 121.888 119.950 -0.022 0.000 2.095 284 F HA -0.115 4.414 4.527 0.003 0.000 0.298 284 F C 2.182 177.915 175.800 -0.112 0.000 1.104 284 F CA 1.163 59.109 58.000 -0.089 0.000 1.232 284 F CB -0.328 38.606 39.000 -0.109 0.000 0.987 284 F HN -0.057 nan 8.300 nan 0.000 0.475 285 L N 0.066 121.302 121.223 0.022 0.000 2.013 285 L HA -0.286 4.055 4.340 0.003 0.000 0.212 285 L C 2.488 179.262 176.870 -0.161 0.000 1.073 285 L CA 1.676 56.476 54.840 -0.068 0.000 0.753 285 L CB -0.810 41.258 42.059 0.016 0.000 0.890 285 L HN 0.232 nan 8.230 nan 0.000 0.432 286 I N -0.440 120.050 120.570 -0.132 0.000 2.226 286 I HA -0.306 3.865 4.170 0.003 0.000 0.245 286 I C 2.465 178.487 176.117 -0.160 0.000 1.100 286 I CA 1.266 62.486 61.300 -0.133 0.000 1.374 286 I CB -0.228 37.694 38.000 -0.130 0.000 1.057 286 I HN 0.231 nan 8.210 nan 0.000 0.413 287 L N 0.001 121.104 121.223 -0.200 0.000 2.083 287 L HA -0.214 4.128 4.340 0.003 0.000 0.209 287 L C 2.630 179.347 176.870 -0.257 0.000 1.083 287 L CA 1.534 56.252 54.840 -0.205 0.000 0.752 287 L CB -0.997 40.939 42.059 -0.205 0.000 0.899 287 L HN 0.280 nan 8.230 nan 0.000 0.433 288 T N -0.925 113.385 114.554 -0.407 0.000 2.674 288 T HA -0.258 4.094 4.350 0.003 0.000 0.265 288 T C 1.773 176.380 174.700 -0.156 0.000 1.039 288 T CA 1.607 63.518 62.100 -0.315 0.000 1.150 288 T CB -0.158 68.484 68.868 -0.377 0.000 0.864 288 T HN 0.360 nan 8.240 nan 0.000 0.427 289 E N 0.318 120.433 120.200 -0.141 0.000 2.097 289 E HA -0.189 4.163 4.350 0.003 0.000 0.196 289 E C 2.171 178.724 176.600 -0.078 0.000 1.000 289 E CA 1.201 57.545 56.400 -0.093 0.000 0.804 289 E CB -0.065 29.584 29.700 -0.085 0.000 0.740 289 E HN 0.304 nan 8.360 nan 0.000 0.454 290 M N 0.332 119.880 119.600 -0.086 0.000 2.067 290 M HA -0.133 4.349 4.480 0.003 0.000 0.260 290 M C 2.528 178.806 176.300 -0.036 0.000 1.069 290 M CA 1.633 56.893 55.300 -0.067 0.000 1.117 290 M CB -1.422 31.125 32.600 -0.089 0.000 1.334 290 M HN 0.227 nan 8.290 nan 0.000 0.407 291 A N 0.299 123.094 122.820 -0.043 0.000 1.873 291 A HA -0.180 4.141 4.320 0.003 0.000 0.218 291 A C 2.385 179.938 177.584 -0.052 0.000 1.193 291 A CA 2.665 54.696 52.037 -0.010 0.000 0.629 291 A CB -1.381 17.632 19.000 0.022 0.000 0.826 291 A HN 0.524 nan 8.150 nan 0.000 0.447 292 T N 0.507 115.008 114.554 -0.087 0.000 2.759 292 T HA -0.143 4.208 4.350 0.003 0.000 0.269 292 T C 1.809 176.462 174.700 -0.079 0.000 1.042 292 T CA 1.487 63.523 62.100 -0.107 0.000 1.140 292 T CB -0.453 68.364 68.868 -0.085 0.000 0.864 292 T HN 0.560 nan 8.240 nan 0.000 0.455 293 N N 0.072 118.742 118.700 -0.050 0.000 2.216 293 N HA -0.106 4.636 4.740 0.003 0.000 0.183 293 N C 1.833 177.316 175.510 -0.045 0.000 1.017 293 N CA 0.984 54.006 53.050 -0.046 0.000 0.861 293 N CB -0.268 38.198 38.487 -0.036 0.000 0.986 293 N HN 0.444 nan 8.380 nan 0.000 0.428 294 H N 1.458 120.469 119.070 -0.098 0.000 2.353 294 H HA 0.004 4.561 4.556 0.003 0.000 0.300 294 H C 2.027 177.300 175.328 -0.092 0.000 1.090 294 H CA 1.102 57.092 56.048 -0.097 0.000 1.327 294 H CB -0.174 29.535 29.762 -0.088 0.000 1.383 294 H HN -0.123 nan 8.280 nan 0.000 0.508 295 V N 0.541 120.396 119.914 -0.098 0.000 2.380 295 V HA -0.330 3.792 4.120 0.003 0.000 0.251 295 V C 2.284 178.283 176.094 -0.158 0.000 1.063 295 V CA 2.305 64.514 62.300 -0.151 0.000 1.055 295 V CB -0.539 31.170 31.823 -0.190 0.000 0.657 295 V HN 0.543 nan 8.190 nan 0.000 0.455 296 Q N -0.807 118.910 119.800 -0.138 0.000 2.119 296 Q HA -0.129 4.213 4.340 0.003 0.000 0.201 296 Q C 2.316 178.239 176.000 -0.128 0.000 0.972 296 Q CA 1.610 57.347 55.803 -0.110 0.000 0.847 296 Q CB -0.203 28.484 28.738 -0.085 0.000 0.903 296 Q HN 0.569 nan 8.270 nan 0.000 0.433 297 V N 0.976 120.772 119.914 -0.197 0.000 2.427 297 V HA -0.245 3.876 4.120 0.003 0.000 0.248 297 V C 2.150 178.117 176.094 -0.212 0.000 1.051 297 V CA 1.370 63.537 62.300 -0.222 0.000 1.048 297 V CB -0.495 31.129 31.823 -0.331 0.000 0.666 297 V HN 0.352 nan 8.190 nan 0.000 0.456 298 L N -0.379 120.666 121.223 -0.297 0.000 1.989 298 L HA -0.176 4.165 4.340 0.003 0.000 0.211 298 L C 2.533 179.377 176.870 -0.044 0.000 1.071 298 L CA 1.452 56.197 54.840 -0.159 0.000 0.749 298 L CB -0.647 41.318 42.059 -0.157 0.000 0.890 298 L HN 0.202 nan 8.230 nan 0.000 0.431 299 V N -0.173 119.699 119.914 -0.070 0.000 2.252 299 V HA -0.335 3.787 4.120 0.003 0.000 0.249 299 V C 2.376 178.449 176.094 -0.035 0.000 1.056 299 V CA 2.043 64.315 62.300 -0.046 0.000 1.022 299 V CB -0.579 31.228 31.823 -0.026 0.000 0.641 299 V HN 0.456 nan 8.190 nan 0.000 0.445 300 E N -0.741 119.447 120.200 -0.020 0.000 2.038 300 E HA -0.260 4.091 4.350 0.003 0.000 0.195 300 E C 2.017 178.627 176.600 0.015 0.000 1.000 300 E CA 1.845 58.244 56.400 -0.002 0.000 0.803 300 E CB -0.273 29.425 29.700 -0.004 0.000 0.750 300 E HN 0.590 nan 8.360 nan 0.000 0.448 301 F N 1.632 121.511 119.950 -0.118 0.000 2.046 301 F HA -0.250 4.279 4.527 0.003 0.000 0.297 301 F C 2.401 178.117 175.800 -0.139 0.000 1.123 301 F CA 2.006 59.945 58.000 -0.102 0.000 1.199 301 F CB -0.803 38.139 39.000 -0.097 0.000 0.972 301 F HN -0.083 nan 8.300 nan 0.000 0.474 302 T N 0.562 114.993 114.554 -0.204 0.000 2.665 302 T HA -0.292 4.059 4.350 0.003 0.000 0.268 302 T C 2.192 176.487 174.700 -0.674 0.000 1.035 302 T CA 2.719 64.486 62.100 -0.556 0.000 1.151 302 T CB -0.916 67.586 68.868 -0.611 0.000 0.862 302 T HN 0.446 nan 8.240 nan 0.000 0.438 303 K N 1.856 122.063 120.400 -0.321 0.000 2.044 303 K HA -0.130 4.192 4.320 0.003 0.000 0.210 303 K C 2.022 178.616 176.600 -0.011 0.000 1.049 303 K CA 1.889 58.191 56.287 0.026 0.000 0.927 303 K CB -0.915 31.628 32.500 0.072 0.000 0.713 303 K HN 0.487 nan 8.250 nan 0.000 0.443 304 K N -0.033 120.285 120.400 -0.137 0.000 2.574 304 K HA 0.146 4.467 4.320 0.003 0.000 0.193 304 K C 0.120 176.602 176.600 -0.197 0.000 1.035 304 K CA -0.115 56.089 56.287 -0.138 0.000 0.982 304 K CB -0.424 31.990 32.500 -0.144 0.000 0.795 304 K HN 0.336 nan 8.250 nan 0.000 0.491 305 L N 2.526 123.584 121.223 -0.275 0.000 2.410 305 L HA 0.119 4.461 4.340 0.003 0.000 0.273 305 L C -2.176 174.666 176.870 -0.046 0.000 1.152 305 L CA -2.125 52.573 54.840 -0.237 0.000 0.855 305 L CB 0.189 42.059 42.059 -0.315 0.000 1.129 305 L HN -0.246 nan 8.230 nan 0.000 0.463 306 P HA -0.008 nan 4.420 nan 0.000 0.257 306 P C 0.778 178.101 177.300 0.038 0.000 1.189 306 P CA 0.889 63.993 63.100 0.007 0.000 0.780 306 P CB 0.499 32.200 31.700 0.002 0.000 0.772 307 G N 3.226 112.053 108.800 0.045 0.000 2.217 307 G HA2 -0.381 3.581 3.960 0.003 0.000 0.246 307 G HA3 -0.381 3.581 3.960 0.003 0.000 0.246 307 G C 0.837 175.768 174.900 0.052 0.000 0.990 307 G CA 0.115 45.237 45.100 0.036 0.000 0.627 307 G HN 0.464 nan 8.290 nan 0.000 0.522 308 F N 1.667 121.580 119.950 -0.062 0.000 2.091 308 F HA -0.086 4.443 4.527 0.003 0.000 0.299 308 F C 2.622 178.367 175.800 -0.090 0.000 1.103 308 F CA 2.845 60.802 58.000 -0.072 0.000 1.228 308 F CB -0.305 38.644 39.000 -0.084 0.000 0.984 308 F HN 0.362 nan 8.300 nan 0.000 0.477 309 Q N -0.901 118.796 119.800 -0.172 0.000 2.437 309 Q HA -0.076 4.266 4.340 0.003 0.000 0.210 309 Q C 2.008 177.849 176.000 -0.265 0.000 0.972 309 Q CA 1.445 57.075 55.803 -0.289 0.000 0.903 309 Q CB -0.511 28.172 28.738 -0.092 0.000 0.967 309 Q HN 0.687 nan 8.270 nan 0.000 0.486 310 T N -0.329 114.118 114.554 -0.178 0.000 3.088 310 T HA 0.151 4.503 4.350 0.003 0.000 0.259 310 T C 0.749 175.355 174.700 -0.157 0.000 1.122 310 T CA 0.156 62.183 62.100 -0.121 0.000 1.095 310 T CB -0.093 68.738 68.868 -0.062 0.000 0.930 310 T HN 0.012 nan 8.240 nan 0.000 0.508 311 L N 1.689 122.757 121.223 -0.259 0.000 2.464 311 L HA 0.249 4.591 4.340 0.003 0.000 0.264 311 L C 0.360 177.068 176.870 -0.270 0.000 1.199 311 L CA -0.918 53.774 54.840 -0.247 0.000 0.818 311 L CB 0.630 42.509 42.059 -0.299 0.000 1.102 311 L HN 0.242 nan 8.230 nan 0.000 0.473 312 D N 0.036 120.354 120.400 -0.137 0.000 2.450 312 D HA -0.069 4.572 4.640 0.003 0.000 0.247 312 D C 1.399 177.639 176.300 -0.101 0.000 1.162 312 D CA 0.340 54.313 54.000 -0.046 0.000 0.879 312 D CB 0.558 41.358 40.800 -0.001 0.000 1.163 312 D HN 0.375 nan 8.370 nan 0.000 0.472 313 H N 2.842 121.854 119.070 -0.097 0.000 2.460 313 H HA -0.173 4.385 4.556 0.003 0.000 0.297 313 H C 1.760 177.056 175.328 -0.053 0.000 1.103 313 H CA 1.586 57.579 56.048 -0.092 0.000 1.292 313 H CB 0.088 29.811 29.762 -0.066 0.000 1.376 313 H HN 0.723 nan 8.280 nan 0.000 0.531 314 E N 1.578 121.825 120.200 0.079 0.000 2.208 314 E HA -0.115 4.237 4.350 0.003 0.000 0.193 314 E C 1.593 178.217 176.600 0.040 0.000 0.988 314 E CA 1.134 57.565 56.400 0.051 0.000 0.828 314 E CB -0.130 29.594 29.700 0.040 0.000 0.763 314 E HN 0.445 nan 8.360 nan 0.000 0.478 315 D N -0.260 120.146 120.400 0.010 0.000 2.289 315 D HA -0.013 4.628 4.640 0.003 0.000 0.207 315 D C 2.077 178.390 176.300 0.022 0.000 0.966 315 D CA 0.729 54.739 54.000 0.016 0.000 0.868 315 D CB 0.058 40.853 40.800 -0.008 0.000 0.943 315 D HN 0.557 nan 8.370 nan 0.000 0.514 316 Q N -0.148 119.618 119.800 -0.056 0.000 2.083 316 Q HA -0.050 4.291 4.340 0.003 0.000 0.198 316 Q C 1.901 177.995 176.000 0.155 0.000 0.969 316 Q CA 0.621 56.418 55.803 -0.010 0.000 0.838 316 Q CB 0.139 28.691 28.738 -0.310 0.000 0.900 316 Q HN 0.182 nan 8.270 nan 0.000 0.436 317 I N 0.970 121.596 120.570 0.093 0.000 2.226 317 I HA -0.254 3.918 4.170 0.003 0.000 0.245 317 I C 2.203 178.391 176.117 0.118 0.000 1.100 317 I CA 1.376 62.737 61.300 0.102 0.000 1.374 317 I CB -0.658 37.386 38.000 0.073 0.000 1.057 317 I HN 0.141 nan 8.210 nan 0.000 0.413 318 A N -0.177 122.714 122.820 0.119 0.000 1.933 318 A HA -0.150 4.171 4.320 0.003 0.000 0.218 318 A C 2.325 179.991 177.584 0.136 0.000 1.175 318 A CA 1.463 53.584 52.037 0.141 0.000 0.628 318 A CB -0.828 18.259 19.000 0.145 0.000 0.814 318 A HN 0.411 nan 8.150 nan 0.000 0.444 319 L N -0.807 120.505 121.223 0.148 0.000 2.044 319 L HA -0.137 4.205 4.340 0.003 0.000 0.205 319 L C 2.600 179.550 176.870 0.132 0.000 1.075 319 L CA 0.947 55.877 54.840 0.151 0.000 0.747 319 L CB -0.554 41.638 42.059 0.221 0.000 0.903 319 L HN 0.368 nan 8.230 nan 0.000 0.435 320 L N -0.223 121.087 121.223 0.146 0.000 1.989 320 L HA -0.244 4.098 4.340 0.003 0.000 0.211 320 L C 2.650 179.580 176.870 0.101 0.000 1.071 320 L CA 1.501 56.402 54.840 0.102 0.000 0.749 320 L CB -0.538 41.582 42.059 0.101 0.000 0.890 320 L HN 0.231 nan 8.230 nan 0.000 0.431 321 K N -0.223 120.247 120.400 0.116 0.000 2.283 321 K HA -0.090 4.232 4.320 0.003 0.000 0.202 321 K C 1.943 178.649 176.600 0.177 0.000 1.048 321 K CA 1.140 57.515 56.287 0.148 0.000 0.948 321 K CB -0.209 32.381 32.500 0.151 0.000 0.742 321 K HN 0.434 nan 8.250 nan 0.000 0.458 322 G N 0.722 109.604 108.800 0.136 0.000 2.492 322 G HA2 -0.144 3.818 3.960 0.003 0.000 0.214 322 G HA3 -0.144 3.818 3.960 0.003 0.000 0.214 322 G C 1.465 176.420 174.900 0.092 0.000 1.147 322 G CA 0.527 45.689 45.100 0.103 0.000 0.809 322 G HN 0.359 nan 8.290 nan 0.000 0.533 323 S N 0.277 116.039 115.700 0.103 0.000 2.517 323 S HA 0.483 4.955 4.470 0.003 0.000 0.214 323 S C 2.409 177.090 174.600 0.135 0.000 0.991 323 S CA 0.974 59.233 58.200 0.098 0.000 0.906 323 S CB 0.315 63.567 63.200 0.086 0.000 0.789 323 S HN 0.449 nan 8.310 nan 0.000 0.513 324 A N 2.502 125.426 122.820 0.173 0.000 1.882 324 A HA -0.127 4.195 4.320 0.003 0.000 0.220 324 A C 2.322 180.077 177.584 0.285 0.000 1.253 324 A CA 2.415 54.589 52.037 0.227 0.000 0.664 324 A CB -1.517 17.643 19.000 0.267 0.000 0.838 324 A HN 0.462 nan 8.150 nan 0.000 0.460 325 V N -0.219 119.866 119.914 0.286 0.000 2.332 325 V HA -0.288 3.834 4.120 0.003 0.000 0.248 325 V C 2.459 178.656 176.094 0.171 0.000 1.055 325 V CA 2.487 64.853 62.300 0.110 0.000 1.038 325 V CB -0.899 30.752 31.823 -0.286 0.000 0.651 325 V HN 0.675 nan 8.190 nan 0.000 0.450 326 E N -0.032 120.242 120.200 0.122 0.000 2.110 326 E HA -0.173 4.178 4.350 0.003 0.000 0.193 326 E C 2.312 179.015 176.600 0.172 0.000 0.988 326 E CA 1.241 57.707 56.400 0.109 0.000 0.804 326 E CB -0.331 29.394 29.700 0.043 0.000 0.745 326 E HN 0.613 nan 8.360 nan 0.000 0.458 327 A N 0.959 123.885 122.820 0.176 0.000 1.902 327 A HA -0.196 4.125 4.320 0.003 0.000 0.217 327 A C 2.152 179.858 177.584 0.202 0.000 1.181 327 A CA 1.330 53.488 52.037 0.202 0.000 0.623 327 A CB -0.436 18.688 19.000 0.205 0.000 0.818 327 A HN 0.143 nan 8.150 nan 0.000 0.443 328 M N -2.087 117.615 119.600 0.169 0.000 2.108 328 M HA -0.134 4.348 4.480 0.003 0.000 0.261 328 M C 2.066 178.351 176.300 -0.024 0.000 1.066 328 M CA 1.638 56.935 55.300 -0.005 0.000 1.107 328 M CB -0.492 32.127 32.600 0.032 0.000 1.356 328 M HN 0.461 nan 8.290 nan 0.000 0.406 329 F N 0.621 120.556 119.950 -0.025 0.000 2.126 329 F HA -0.234 4.295 4.527 0.003 0.000 0.299 329 F C 2.150 178.061 175.800 0.185 0.000 1.096 329 F CA 1.442 59.423 58.000 -0.032 0.000 1.255 329 F CB -0.265 38.538 39.000 -0.328 0.000 0.997 329 F HN 0.039 nan 8.300 nan 0.000 0.479 330 L N -0.834 120.614 121.223 0.375 0.000 2.027 330 L HA -0.219 4.123 4.340 0.003 0.000 0.206 330 L C 2.599 179.641 176.870 0.286 0.000 1.074 330 L CA 1.156 56.237 54.840 0.402 0.000 0.745 330 L CB -0.419 41.844 42.059 0.341 0.000 0.898 330 L HN -0.007 nan 8.230 nan 0.000 0.433 331 R N 0.523 121.097 120.500 0.124 0.000 2.091 331 R HA -0.166 4.176 4.340 0.003 0.000 0.238 331 R C 2.522 178.743 176.300 -0.131 0.000 1.136 331 R CA 2.051 58.127 56.100 -0.040 0.000 0.959 331 R CB -0.601 29.561 30.300 -0.229 0.000 0.856 331 R HN 0.496 nan 8.270 nan 0.000 0.437 332 S N -0.466 115.163 115.700 -0.117 0.000 2.383 332 S HA -0.024 4.448 4.470 0.003 0.000 0.227 332 S C 2.166 176.697 174.600 -0.116 0.000 1.026 332 S CA 0.782 58.842 58.200 -0.234 0.000 0.981 332 S CB -0.506 62.601 63.200 -0.156 0.000 0.818 332 S HN 0.398 nan 8.310 nan 0.000 0.472 333 A N 2.068 125.099 122.820 0.352 0.000 1.845 333 A HA -0.126 4.195 4.320 0.003 0.000 0.215 333 A C 2.193 179.904 177.584 0.213 0.000 1.195 333 A CA 1.708 54.066 52.037 0.534 0.000 0.616 333 A CB -1.160 18.248 19.000 0.680 0.000 0.832 333 A HN 0.645 nan 8.150 nan 0.000 0.443 334 E N -0.596 119.636 120.200 0.053 0.000 2.086 334 E HA -0.235 4.117 4.350 0.003 0.000 0.200 334 E C 1.877 178.322 176.600 -0.258 0.000 1.012 334 E CA 1.642 57.805 56.400 -0.395 0.000 0.812 334 E CB -0.185 29.101 29.700 -0.689 0.000 0.743 334 E HN 0.469 nan 8.360 nan 0.000 0.453 335 I N 0.356 120.756 120.570 -0.285 0.000 2.127 335 I HA -0.267 3.905 4.170 0.003 0.000 0.241 335 I C 2.188 178.142 176.117 -0.271 0.000 1.075 335 I CA 1.420 62.507 61.300 -0.355 0.000 1.334 335 I CB -1.363 36.298 38.000 -0.565 0.000 1.040 335 I HN 0.173 nan 8.210 nan 0.000 0.405 336 F N 1.213 121.060 119.950 -0.172 0.000 2.171 336 F HA -0.167 4.361 4.527 0.003 0.000 0.300 336 F C 2.374 178.136 175.800 -0.064 0.000 1.090 336 F CA 1.344 59.256 58.000 -0.147 0.000 1.293 336 F CB -1.270 37.559 39.000 -0.285 0.000 1.013 336 F HN 0.267 nan 8.300 nan 0.000 0.486 337 N N -0.123 118.668 118.700 0.151 0.000 2.135 337 N HA -0.122 4.620 4.740 0.003 0.000 0.186 337 N C 1.968 177.516 175.510 0.063 0.000 1.027 337 N CA 1.279 54.408 53.050 0.131 0.000 0.849 337 N CB -0.284 38.325 38.487 0.203 0.000 1.002 337 N HN 0.271 nan 8.380 nan 0.000 0.425 338 K N 1.288 121.680 120.400 -0.014 0.000 2.525 338 K HA 0.152 4.474 4.320 0.003 0.000 0.192 338 K C 0.991 177.570 176.600 -0.035 0.000 1.029 338 K CA 1.104 57.369 56.287 -0.036 0.000 1.029 338 K CB -1.277 31.160 32.500 -0.105 0.000 0.814 338 K HN 0.373 nan 8.250 nan 0.000 0.503 339 K N -1.694 118.694 120.400 -0.021 0.000 3.071 339 K HA 0.046 4.368 4.320 0.003 0.000 0.262 339 K C 0.696 177.251 176.600 -0.076 0.000 0.977 339 K CA 1.338 57.611 56.287 -0.023 0.000 0.721 339 K CB -3.217 29.285 32.500 0.004 0.000 1.293 339 K HN 1.930 nan 8.250 nan 0.000 0.475 340 L N -0.445 120.706 121.223 -0.121 0.000 2.578 340 L HA 0.367 4.709 4.340 0.003 0.000 0.279 340 L C 0.727 177.486 176.870 -0.186 0.000 1.227 340 L CA -0.194 54.558 54.840 -0.147 0.000 0.900 340 L CB -0.532 41.421 42.059 -0.178 0.000 1.144 340 L HN 0.503 nan 8.230 nan 0.000 0.496 341 P HA -0.141 nan 4.420 nan 0.000 0.215 341 P C 1.355 178.416 177.300 -0.399 0.000 1.153 341 P CA 2.044 65.014 63.100 -0.216 0.000 0.853 341 P CB 0.223 31.846 31.700 -0.130 0.000 0.788 342 S N -0.738 114.775 115.700 -0.312 0.000 2.786 342 S HA 0.271 4.742 4.470 0.003 0.000 0.223 342 S C 1.796 176.184 174.600 -0.354 0.000 0.956 342 S CA 0.629 58.644 58.200 -0.309 0.000 0.961 342 S CB -1.112 62.003 63.200 -0.142 0.000 0.784 342 S HN 0.285 nan 8.310 nan 0.000 0.519 343 G N -0.608 107.917 108.800 -0.458 0.000 2.748 343 G HA2 0.317 4.279 3.960 0.003 0.000 0.204 343 G HA3 0.317 4.279 3.960 0.003 0.000 0.204 343 G C 0.364 175.160 174.900 -0.172 0.000 1.095 343 G CA 0.083 45.010 45.100 -0.288 0.000 0.775 343 G HN 0.654 nan 8.290 nan 0.000 0.531 344 H N 0.745 119.793 119.070 -0.036 0.000 2.655 344 H HA -0.194 4.364 4.556 0.003 0.000 0.313 344 H C 1.985 177.343 175.328 0.051 0.000 1.141 344 H CA 0.157 56.216 56.048 0.018 0.000 1.138 344 H CB -1.984 27.797 29.762 0.031 0.000 1.446 344 H HN 0.319 nan 8.280 nan 0.000 0.415 345 S N 0.083 115.831 115.700 0.081 0.000 2.412 345 S HA -0.336 4.135 4.470 0.003 0.000 0.246 345 S C 1.933 176.719 174.600 0.310 0.000 1.073 345 S CA 1.798 60.117 58.200 0.199 0.000 1.186 345 S CB -0.122 63.209 63.200 0.220 0.000 1.084 345 S HN 0.620 nan 8.310 nan 0.000 0.434 346 D N 1.364 121.886 120.400 0.204 0.000 2.106 346 D HA -0.089 4.553 4.640 0.003 0.000 0.191 346 D C 2.015 178.426 176.300 0.185 0.000 0.997 346 D CA 1.038 55.133 54.000 0.157 0.000 0.834 346 D CB -0.510 40.346 40.800 0.093 0.000 0.956 346 D HN 0.324 nan 8.370 nan 0.000 0.448 347 L N 0.118 121.472 121.223 0.219 0.000 2.056 347 L HA -0.152 4.190 4.340 0.003 0.000 0.207 347 L C 2.494 179.558 176.870 0.323 0.000 1.078 347 L CA 0.435 55.459 54.840 0.306 0.000 0.749 347 L CB -0.354 41.913 42.059 0.346 0.000 0.901 347 L HN 0.078 nan 8.230 nan 0.000 0.433 348 L N 0.188 121.574 121.223 0.271 0.000 2.131 348 L HA -0.216 4.126 4.340 0.003 0.000 0.210 348 L C 2.376 179.459 176.870 0.356 0.000 1.092 348 L CA 1.767 56.749 54.840 0.236 0.000 0.759 348 L CB -0.602 41.527 42.059 0.116 0.000 0.903 348 L HN 0.275 nan 8.230 nan 0.000 0.435 349 E N -1.052 119.408 120.200 0.434 0.000 2.204 349 E HA -0.201 4.151 4.350 0.003 0.000 0.194 349 E C 1.817 178.546 176.600 0.215 0.000 0.989 349 E CA 0.620 57.239 56.400 0.366 0.000 0.824 349 E CB 0.101 29.880 29.700 0.131 0.000 0.756 349 E HN 0.494 nan 8.360 nan 0.000 0.477 350 E N 0.891 121.219 120.200 0.213 0.000 2.031 350 E HA -0.179 4.173 4.350 0.003 0.000 0.193 350 E C 2.150 178.896 176.600 0.244 0.000 0.994 350 E CA 1.086 57.607 56.400 0.202 0.000 0.800 350 E CB -0.174 29.690 29.700 0.274 0.000 0.752 350 E HN 0.307 nan 8.360 nan 0.000 0.447 351 R N 0.183 120.844 120.500 0.268 0.000 2.120 351 R HA -0.021 4.321 4.340 0.003 0.000 0.234 351 R C 2.556 178.984 176.300 0.214 0.000 1.123 351 R CA 0.951 57.169 56.100 0.198 0.000 0.975 351 R CB -0.272 30.083 30.300 0.091 0.000 0.866 351 R HN 0.227 nan 8.270 nan 0.000 0.446 352 I N 0.542 121.270 120.570 0.264 0.000 2.233 352 I HA -0.203 3.969 4.170 0.003 0.000 0.243 352 I C 2.205 178.511 176.117 0.315 0.000 1.093 352 I CA 1.009 62.503 61.300 0.324 0.000 1.380 352 I CB -0.311 37.963 38.000 0.457 0.000 1.067 352 I HN 0.098 nan 8.210 nan 0.000 0.413 353 R N 0.879 121.525 120.500 0.244 0.000 2.200 353 R HA -0.099 4.242 4.340 0.003 0.000 0.234 353 R C 0.752 177.142 176.300 0.150 0.000 1.127 353 R CA 0.733 56.919 56.100 0.143 0.000 0.989 353 R CB -0.903 29.404 30.300 0.011 0.000 0.869 353 R HN 0.498 nan 8.270 nan 0.000 0.459 354 N N 0.361 119.171 118.700 0.182 0.000 2.791 354 N HA 0.031 4.773 4.740 0.003 0.000 0.265 354 N C -0.474 175.168 175.510 0.220 0.000 1.580 354 N CA -0.030 53.125 53.050 0.175 0.000 0.809 354 N CB 0.675 39.253 38.487 0.152 0.000 1.178 354 N HN -0.019 nan 8.380 nan 0.000 0.499 355 S N -0.225 115.644 115.700 0.282 0.000 2.960 355 S HA 0.315 4.787 4.470 0.003 0.000 0.256 355 S C 1.004 175.902 174.600 0.497 0.000 1.017 355 S CA 0.175 58.607 58.200 0.385 0.000 1.144 355 S CB 0.740 64.200 63.200 0.432 0.000 1.109 355 S HN 0.515 nan 8.310 nan 0.000 0.638 356 G N 1.788 110.786 108.800 0.330 0.000 2.134 356 G HA2 -0.174 3.788 3.960 0.003 0.000 0.209 356 G HA3 -0.174 3.788 3.960 0.003 0.000 0.209 356 G C -0.119 174.818 174.900 0.061 0.000 0.993 356 G CA -0.126 45.115 45.100 0.235 0.000 0.669 356 G HN 0.597 nan 8.290 nan 0.000 0.519 357 I N 1.802 122.457 120.570 0.142 0.000 2.416 357 I HA 0.340 4.512 4.170 0.003 0.000 0.288 357 I C 1.248 177.367 176.117 0.002 0.000 1.051 357 I CA -0.285 61.027 61.300 0.019 0.000 1.375 357 I CB 1.459 39.579 38.000 0.200 0.000 1.407 357 I HN 0.189 nan 8.210 nan 0.000 0.516 358 S N 4.201 119.857 115.700 -0.073 0.000 2.568 358 S HA -0.047 4.425 4.470 0.003 0.000 0.282 358 S C 1.170 175.694 174.600 -0.126 0.000 1.338 358 S CA -0.306 57.792 58.200 -0.169 0.000 1.045 358 S CB 0.507 63.454 63.200 -0.421 0.000 0.873 358 S HN 0.619 nan 8.310 nan 0.000 0.516 359 D N 2.195 122.526 120.400 -0.115 0.000 2.149 359 D HA -0.106 4.536 4.640 0.003 0.000 0.198 359 D C 1.570 177.826 176.300 -0.072 0.000 0.990 359 D CA 1.058 55.029 54.000 -0.049 0.000 0.839 359 D CB 0.079 40.852 40.800 -0.045 0.000 0.948 359 D HN 0.654 nan 8.370 nan 0.000 0.460 360 E N -0.055 119.997 120.200 -0.246 0.000 2.219 360 E HA -0.186 4.165 4.350 0.003 0.000 0.198 360 E C 1.876 178.439 176.600 -0.060 0.000 0.998 360 E CA 0.897 57.135 56.400 -0.269 0.000 0.818 360 E CB -0.385 28.987 29.700 -0.546 0.000 0.741 360 E HN 0.655 nan 8.360 nan 0.000 0.477 361 Y N -0.803 119.536 120.300 0.064 0.000 2.479 361 Y HA 0.064 4.615 4.550 0.003 0.000 0.283 361 Y C 2.344 178.363 175.900 0.199 0.000 1.109 361 Y CA -0.557 57.614 58.100 0.118 0.000 1.239 361 Y CB 0.254 38.748 38.460 0.058 0.000 1.108 361 Y HN -0.059 nan 8.280 nan 0.000 0.548 362 I N 0.442 121.215 120.570 0.338 0.000 2.226 362 I HA -0.239 3.933 4.170 0.003 0.000 0.245 362 I C 2.107 178.507 176.117 0.471 0.000 1.100 362 I CA 1.592 63.139 61.300 0.411 0.000 1.374 362 I CB -1.263 36.923 38.000 0.310 0.000 1.057 362 I HN 0.236 nan 8.210 nan 0.000 0.413 363 T N 1.969 116.707 114.554 0.307 0.000 2.595 363 T HA -0.111 4.241 4.350 0.003 0.000 0.264 363 T C -0.226 174.658 174.700 0.307 0.000 1.058 363 T CA 1.760 64.022 62.100 0.270 0.000 1.166 363 T CB -1.523 67.439 68.868 0.155 0.000 0.863 363 T HN 0.219 nan 8.240 nan 0.000 0.415 364 P HA -0.050 nan 4.420 nan 0.000 0.216 364 P C 1.743 179.309 177.300 0.443 0.000 1.150 364 P CA 0.991 64.286 63.100 0.325 0.000 0.837 364 P CB -0.154 31.715 31.700 0.282 0.000 0.786 365 M N -1.944 117.884 119.600 0.380 0.000 2.073 365 M HA -0.211 4.271 4.480 0.003 0.000 0.258 365 M C 1.622 177.780 176.300 -0.237 0.000 1.070 365 M CA 2.155 57.471 55.300 0.027 0.000 1.103 365 M CB -0.458 32.160 32.600 0.030 0.000 1.321 365 M HN -0.157 nan 8.290 nan 0.000 0.405 366 F N -0.942 119.137 119.950 0.215 0.000 2.367 366 F HA -0.088 4.440 4.527 0.002 0.000 0.298 366 F C 2.882 178.813 175.800 0.219 0.000 1.094 366 F CA 1.300 59.473 58.000 0.289 0.000 1.409 366 F CB -0.770 38.342 39.000 0.187 0.000 1.064 366 F HN 0.229 nan 8.300 nan 0.000 0.528 367 S N 0.022 115.910 115.700 0.314 0.000 2.368 367 S HA -0.254 4.218 4.470 0.003 0.000 0.225 367 S C 2.114 176.837 174.600 0.205 0.000 1.030 367 S CA 1.236 59.574 58.200 0.230 0.000 0.999 367 S CB -0.663 62.660 63.200 0.204 0.000 0.844 367 S HN 0.373 nan 8.310 nan 0.000 0.459 368 F N 1.244 121.239 119.950 0.075 0.000 2.102 368 F HA -0.081 4.449 4.527 0.005 0.000 0.298 368 F C 1.777 177.592 175.800 0.026 0.000 1.105 368 F CA 1.608 59.624 58.000 0.026 0.000 1.239 368 F CB -0.766 38.196 39.000 -0.063 0.000 0.991 368 F HN 0.248 nan 8.300 nan 0.000 0.474 369 Y N 1.056 121.414 120.300 0.097 0.000 2.207 369 Y HA -0.159 4.392 4.550 0.002 0.000 0.287 369 Y C 2.740 178.624 175.900 -0.027 0.000 1.156 369 Y CA 2.066 60.164 58.100 -0.005 0.000 1.182 369 Y CB -1.518 36.919 38.460 -0.037 0.000 0.979 369 Y HN 0.161 nan 8.280 nan 0.000 0.521 370 K N 0.192 120.698 120.400 0.177 0.000 2.031 370 K HA -0.109 4.213 4.320 0.003 0.000 0.205 370 K C 2.412 179.036 176.600 0.040 0.000 1.049 370 K CA 1.562 57.916 56.287 0.110 0.000 0.939 370 K CB -1.449 31.122 32.500 0.118 0.000 0.717 370 K HN 0.448 nan 8.250 nan 0.000 0.438 371 S N 0.455 116.155 115.700 -0.001 0.000 2.356 371 S HA -0.127 4.345 4.470 0.003 0.000 0.223 371 S C 2.148 176.691 174.600 -0.096 0.000 1.032 371 S CA 1.402 59.578 58.200 -0.039 0.000 1.005 371 S CB -0.390 62.785 63.200 -0.041 0.000 0.867 371 S HN 0.525 nan 8.310 nan 0.000 0.449 372 I N 1.867 122.308 120.570 -0.216 0.000 2.315 372 I HA 0.035 4.207 4.170 0.003 0.000 0.248 372 I C 2.433 178.502 176.117 -0.080 0.000 1.117 372 I CA 1.251 62.404 61.300 -0.245 0.000 1.404 372 I CB -0.848 36.849 38.000 -0.505 0.000 1.071 372 I HN 0.464 nan 8.210 nan 0.000 0.419 373 G N 0.413 109.214 108.800 0.001 0.000 2.440 373 G HA2 -0.265 3.697 3.960 0.003 0.000 0.218 373 G HA3 -0.265 3.697 3.960 0.003 0.000 0.218 373 G C 1.215 176.149 174.900 0.056 0.000 1.154 373 G CA 0.649 45.797 45.100 0.080 0.000 0.767 373 G HN 0.569 nan 8.290 nan 0.000 0.552 374 E N 0.000 120.217 120.200 0.029 0.000 2.428 374 E HA 0.165 4.516 4.350 0.003 0.000 0.199 374 E C 1.463 178.079 176.600 0.027 0.000 1.172 374 E CA -0.258 56.160 56.400 0.029 0.000 0.941 374 E CB -0.024 29.689 29.700 0.021 0.000 1.001 374 E HN 0.390 nan 8.360 nan 0.000 0.501 375 L N -0.195 121.042 121.223 0.023 0.000 2.701 375 L HA 0.082 4.424 4.340 0.003 0.000 0.238 375 L C 0.897 177.818 176.870 0.085 0.000 1.106 375 L CA 0.093 54.957 54.840 0.041 0.000 0.898 375 L CB 0.208 42.243 42.059 -0.039 0.000 1.188 375 L HN 0.111 nan 8.230 nan 0.000 0.508 376 K N 0.977 121.420 120.400 0.073 0.000 3.451 376 K HA -0.250 4.072 4.320 0.003 0.000 0.273 376 K C 0.001 176.659 176.600 0.097 0.000 0.944 376 K CA 1.384 57.723 56.287 0.086 0.000 0.734 376 K CB -2.834 29.703 32.500 0.062 0.000 1.437 376 K HN 0.363 nan 8.250 nan 0.000 0.454 377 M N 1.545 121.198 119.600 0.089 0.000 2.243 377 M HA 0.209 4.691 4.480 0.003 0.000 0.341 377 M C 1.403 177.801 176.300 0.163 0.000 1.130 377 M CA 0.600 55.918 55.300 0.031 0.000 1.162 377 M CB 1.279 33.642 32.600 -0.396 0.000 1.497 377 M HN 0.737 nan 8.290 nan 0.000 0.456 378 T N -0.948 113.669 114.554 0.104 0.000 2.909 378 T HA 0.155 4.506 4.350 0.003 0.000 0.286 378 T C 0.701 175.501 174.700 0.166 0.000 1.002 378 T CA -0.809 61.350 62.100 0.099 0.000 1.074 378 T CB 1.436 70.306 68.868 0.003 0.000 0.984 378 T HN 0.815 nan 8.240 nan 0.000 0.495 379 Q N 0.646 120.525 119.800 0.132 0.000 2.268 379 Q HA -0.236 4.106 4.340 0.003 0.000 0.210 379 Q C 1.761 177.743 176.000 -0.030 0.000 0.988 379 Q CA 2.143 58.003 55.803 0.095 0.000 0.883 379 Q CB -0.103 28.667 28.738 0.054 0.000 0.911 379 Q HN 0.896 nan 8.270 nan 0.000 0.430 380 E N -0.084 120.102 120.200 -0.024 0.000 2.152 380 E HA -0.167 4.184 4.350 0.003 0.000 0.192 380 E C 1.822 178.392 176.600 -0.050 0.000 0.983 380 E CA 1.041 57.407 56.400 -0.058 0.000 0.818 380 E CB 0.008 29.692 29.700 -0.026 0.000 0.758 380 E HN 0.517 nan 8.360 nan 0.000 0.467 381 E N 0.423 120.612 120.200 -0.019 0.000 2.047 381 E HA -0.164 4.188 4.350 0.003 0.000 0.191 381 E C 1.848 178.381 176.600 -0.112 0.000 0.987 381 E CA 0.936 57.303 56.400 -0.054 0.000 0.799 381 E CB -0.204 29.451 29.700 -0.074 0.000 0.752 381 E HN 0.312 nan 8.360 nan 0.000 0.449 382 Y N 1.172 121.399 120.300 -0.122 0.000 2.128 382 Y HA -0.257 4.295 4.550 0.003 0.000 0.284 382 Y C 2.590 178.320 175.900 -0.284 0.000 1.154 382 Y CA 1.250 59.263 58.100 -0.145 0.000 1.149 382 Y CB -0.523 37.864 38.460 -0.122 0.000 0.976 382 Y HN 0.054 nan 8.280 nan 0.000 0.505 383 A N 0.175 122.746 122.820 -0.415 0.000 1.892 383 A HA -0.205 4.117 4.320 0.003 0.000 0.218 383 A C 2.257 179.781 177.584 -0.101 0.000 1.188 383 A CA 1.940 53.619 52.037 -0.598 0.000 0.631 383 A CB -1.158 17.444 19.000 -0.663 0.000 0.822 383 A HN 0.487 nan 8.150 nan 0.000 0.447 384 L N -0.945 120.250 121.223 -0.046 0.000 2.056 384 L HA -0.130 4.211 4.340 0.003 0.000 0.207 384 L C 2.596 179.494 176.870 0.047 0.000 1.078 384 L CA 0.910 55.772 54.840 0.036 0.000 0.749 384 L CB -0.490 41.596 42.059 0.044 0.000 0.901 384 L HN 0.382 nan 8.230 nan 0.000 0.433 385 L N -0.675 120.555 121.223 0.012 0.000 2.131 385 L HA -0.205 4.137 4.340 0.003 0.000 0.210 385 L C 2.567 179.478 176.870 0.068 0.000 1.092 385 L CA 1.297 56.147 54.840 0.016 0.000 0.759 385 L CB -0.488 41.555 42.059 -0.026 0.000 0.903 385 L HN 0.331 nan 8.230 nan 0.000 0.435 386 T N -0.308 114.304 114.554 0.097 0.000 2.639 386 T HA -0.169 4.183 4.350 0.003 0.000 0.261 386 T C 1.968 176.788 174.700 0.201 0.000 1.053 386 T CA 1.355 63.549 62.100 0.157 0.000 1.158 386 T CB -0.301 68.663 68.868 0.161 0.000 0.863 386 T HN 0.457 nan 8.240 nan 0.000 0.413 387 A N 1.125 124.107 122.820 0.270 0.000 1.917 387 A HA -0.121 4.201 4.320 0.003 0.000 0.219 387 A C 2.309 179.960 177.584 0.112 0.000 1.182 387 A CA 1.626 53.797 52.037 0.222 0.000 0.633 387 A CB -1.004 18.102 19.000 0.177 0.000 0.819 387 A HN 0.561 nan 8.150 nan 0.000 0.448 388 I N -0.785 119.842 120.570 0.095 0.000 2.286 388 I HA -0.204 3.968 4.170 0.003 0.000 0.248 388 I C 2.323 178.474 176.117 0.058 0.000 1.115 388 I CA 0.976 62.315 61.300 0.065 0.000 1.392 388 I CB -0.259 37.771 38.000 0.050 0.000 1.065 388 I HN 0.171 nan 8.210 nan 0.000 0.418 389 V N 1.223 121.179 119.914 0.070 0.000 2.358 389 V HA -0.262 3.860 4.120 0.003 0.000 0.246 389 V C 2.289 178.423 176.094 0.067 0.000 1.047 389 V CA 1.842 64.180 62.300 0.063 0.000 1.035 389 V CB -0.309 31.563 31.823 0.082 0.000 0.658 389 V HN 0.318 nan 8.190 nan 0.000 0.452 390 I N -0.338 120.281 120.570 0.081 0.000 2.179 390 I HA -0.218 3.953 4.170 0.003 0.000 0.242 390 I C 1.509 177.658 176.117 0.054 0.000 1.088 390 I CA 1.573 62.909 61.300 0.060 0.000 1.357 390 I CB -0.256 37.766 38.000 0.036 0.000 1.051 390 I HN 0.215 nan 8.210 nan 0.000 0.409 391 L N 1.057 122.313 121.223 0.054 0.000 2.862 391 L HA 0.117 4.458 4.340 0.003 0.000 0.240 391 L C 0.331 177.238 176.870 0.061 0.000 1.283 391 L CA -0.185 54.696 54.840 0.068 0.000 1.117 391 L CB -0.567 41.530 42.059 0.063 0.000 1.444 391 L HN 0.036 nan 8.230 nan 0.000 0.456 392 S N 0.994 116.726 115.700 0.053 0.000 2.448 392 S HA 0.160 4.631 4.470 0.003 0.000 0.279 392 S C -1.442 173.182 174.600 0.039 0.000 1.195 392 S CA -0.982 57.240 58.200 0.038 0.000 1.051 392 S CB 1.193 64.408 63.200 0.026 0.000 0.948 392 S HN 0.082 nan 8.310 nan 0.000 0.493 393 P HA -0.103 nan 4.420 nan 0.000 0.216 393 P C 0.725 178.037 177.300 0.019 0.000 1.153 393 P CA 0.824 63.942 63.100 0.030 0.000 0.848 393 P CB -0.013 31.702 31.700 0.025 0.000 0.787 394 D N -0.409 119.996 120.400 0.008 0.000 2.652 394 D HA -0.041 4.601 4.640 0.003 0.000 0.247 394 D C 0.118 176.409 176.300 -0.016 0.000 1.232 394 D CA 0.221 54.217 54.000 -0.006 0.000 0.863 394 D CB -0.280 40.512 40.800 -0.014 0.000 1.023 394 D HN 0.038 nan 8.370 nan 0.000 0.474 395 R N 0.772 121.271 120.500 -0.002 0.000 2.459 395 R HA 0.225 4.566 4.340 0.003 0.000 0.281 395 R C 0.535 176.812 176.300 -0.037 0.000 1.050 395 R CA -0.570 55.525 56.100 -0.009 0.000 1.055 395 R CB 1.006 31.324 30.300 0.029 0.000 1.045 395 R HN 0.353 nan 8.270 nan 0.000 0.495 396 Q N 0.903 120.640 119.800 -0.105 0.000 2.474 396 Q HA -0.085 4.257 4.340 0.003 0.000 0.256 396 Q C -0.591 175.333 176.000 -0.126 0.000 1.048 396 Q CA 0.118 55.770 55.803 -0.251 0.000 0.922 396 Q CB 0.292 28.728 28.738 -0.503 0.000 1.288 396 Q HN 0.469 nan 8.270 nan 0.000 0.484 397 Y N -0.215 120.099 120.300 0.023 0.000 3.491 397 Y HA -0.230 4.322 4.550 0.003 0.000 0.215 397 Y C -0.628 175.287 175.900 0.026 0.000 1.219 397 Y CA 0.121 58.236 58.100 0.025 0.000 1.485 397 Y CB -1.732 36.746 38.460 0.030 0.000 1.450 397 Y HN 0.352 nan 8.280 nan 0.000 0.603 398 I N 0.171 120.823 120.570 0.137 0.000 2.377 398 I HA 0.141 4.313 4.170 0.003 0.000 0.293 398 I C 1.248 177.409 176.117 0.073 0.000 0.987 398 I CA -0.789 60.567 61.300 0.094 0.000 1.185 398 I CB 1.908 39.945 38.000 0.063 0.000 1.341 398 I HN 0.180 nan 8.210 nan 0.000 0.455 399 K N 3.317 123.753 120.400 0.061 0.000 2.019 399 K HA -0.022 4.300 4.320 0.003 0.000 0.209 399 K C 0.737 177.357 176.600 0.032 0.000 1.032 399 K CA 1.253 57.567 56.287 0.045 0.000 0.947 399 K CB -0.155 32.367 32.500 0.037 0.000 0.757 399 K HN 0.776 nan 8.250 nan 0.000 0.444 400 D N 1.896 122.311 120.400 0.025 0.000 2.619 400 D HA 0.123 4.764 4.640 0.003 0.000 0.224 400 D C 0.785 177.097 176.300 0.021 0.000 1.133 400 D CA -0.288 53.723 54.000 0.018 0.000 1.017 400 D CB -0.329 40.477 40.800 0.010 0.000 1.077 400 D HN 0.183 nan 8.370 nan 0.000 0.503 401 R N -0.287 120.227 120.500 0.023 0.000 2.193 401 R HA 0.010 4.352 4.340 0.003 0.000 0.229 401 R C 2.814 179.127 176.300 0.021 0.000 1.110 401 R CA 1.552 57.666 56.100 0.024 0.000 0.988 401 R CB 0.044 30.356 30.300 0.020 0.000 0.871 401 R HN 0.585 nan 8.270 nan 0.000 0.458 402 E N 0.988 121.198 120.200 0.018 0.000 2.072 402 E HA -0.061 4.290 4.350 0.003 0.000 0.191 402 E C 1.968 178.578 176.600 0.017 0.000 0.985 402 E CA 1.106 57.516 56.400 0.016 0.000 0.801 402 E CB -0.550 29.157 29.700 0.013 0.000 0.750 402 E HN 0.486 nan 8.360 nan 0.000 0.452 403 A N 0.427 123.256 122.820 0.015 0.000 1.978 403 A HA 0.013 4.335 4.320 0.003 0.000 0.220 403 A C 2.689 180.286 177.584 0.022 0.000 1.170 403 A CA 1.807 53.851 52.037 0.012 0.000 0.636 403 A CB -0.461 18.541 19.000 0.003 0.000 0.810 403 A HN 0.448 nan 8.150 nan 0.000 0.448 404 V N -0.142 119.789 119.914 0.029 0.000 2.323 404 V HA -0.148 3.974 4.120 0.003 0.000 0.244 404 V C 3.059 179.178 176.094 0.042 0.000 1.041 404 V CA 2.375 64.702 62.300 0.045 0.000 1.025 404 V CB -1.428 30.425 31.823 0.051 0.000 0.656 404 V HN 0.761 nan 8.190 nan 0.000 0.451 405 E N 0.911 121.131 120.200 0.033 0.000 2.070 405 E HA -0.357 3.995 4.350 0.003 0.000 0.197 405 E C 2.329 178.948 176.600 0.032 0.000 1.004 405 E CA 2.630 59.049 56.400 0.031 0.000 0.805 405 E CB -1.064 28.651 29.700 0.025 0.000 0.744 405 E HN 0.717 nan 8.360 nan 0.000 0.451 406 K N 0.259 120.676 120.400 0.028 0.000 2.211 406 K HA 0.121 4.443 4.320 0.003 0.000 0.204 406 K C 2.286 178.904 176.600 0.030 0.000 1.047 406 K CA 1.535 57.837 56.287 0.025 0.000 0.935 406 K CB -0.685 31.826 32.500 0.019 0.000 0.728 406 K HN 0.512 nan 8.250 nan 0.000 0.452 407 L N -0.719 120.526 121.223 0.037 0.000 2.298 407 L HA 0.040 4.382 4.340 0.003 0.000 0.209 407 L C 2.992 179.889 176.870 0.045 0.000 1.084 407 L CA 0.850 55.716 54.840 0.043 0.000 0.816 407 L CB 0.068 42.163 42.059 0.059 0.000 0.967 407 L HN 0.490 nan 8.230 nan 0.000 0.460 408 Q N 0.668 120.496 119.800 0.047 0.000 2.163 408 Q HA -0.170 4.172 4.340 0.003 0.000 0.198 408 Q C 2.335 178.368 176.000 0.054 0.000 0.954 408 Q CA 1.587 57.420 55.803 0.050 0.000 0.851 408 Q CB 0.144 28.910 28.738 0.048 0.000 0.928 408 Q HN 0.499 nan 8.270 nan 0.000 0.459 409 E N 1.325 121.554 120.200 0.048 0.000 2.065 409 E HA -0.221 4.131 4.350 0.003 0.000 0.201 409 E C -0.375 176.256 176.600 0.051 0.000 1.016 409 E CA 1.772 58.203 56.400 0.051 0.000 0.818 409 E CB -2.289 27.435 29.700 0.039 0.000 0.749 409 E HN 0.488 nan 8.360 nan 0.000 0.453 410 P HA -0.146 nan 4.420 nan 0.000 0.216 410 P C 1.577 178.904 177.300 0.045 0.000 1.150 410 P CA 1.306 64.428 63.100 0.036 0.000 0.843 410 P CB -0.165 31.553 31.700 0.031 0.000 0.787 411 L N -1.926 119.330 121.223 0.056 0.000 2.044 411 L HA -0.097 4.245 4.340 0.003 0.000 0.205 411 L C 2.603 179.532 176.870 0.098 0.000 1.075 411 L CA 1.010 55.892 54.840 0.069 0.000 0.747 411 L CB -1.105 40.994 42.059 0.067 0.000 0.903 411 L HN -0.081 nan 8.230 nan 0.000 0.435 412 L N 0.069 121.364 121.223 0.120 0.000 1.997 412 L HA -0.301 4.041 4.340 0.003 0.000 0.216 412 L C 2.431 179.407 176.870 0.176 0.000 1.074 412 L CA 1.481 56.447 54.840 0.211 0.000 0.763 412 L CB -0.714 41.469 42.059 0.207 0.000 0.890 412 L HN 0.361 nan 8.230 nan 0.000 0.434 413 D N -0.491 119.949 120.400 0.066 0.000 2.117 413 D HA -0.157 4.485 4.640 0.003 0.000 0.197 413 D C 2.303 178.578 176.300 -0.042 0.000 0.987 413 D CA 1.280 55.262 54.000 -0.031 0.000 0.829 413 D CB -0.421 40.369 40.800 -0.016 0.000 0.961 413 D HN 0.169 nan 8.370 nan 0.000 0.460 414 V N 1.382 121.306 119.914 0.016 0.000 2.332 414 V HA -0.235 3.887 4.120 0.003 0.000 0.248 414 V C 2.517 178.634 176.094 0.038 0.000 1.055 414 V CA 1.222 63.538 62.300 0.027 0.000 1.038 414 V CB -0.552 31.301 31.823 0.049 0.000 0.651 414 V HN 0.122 nan 8.190 nan 0.000 0.450 415 L N -0.044 121.230 121.223 0.084 0.000 2.017 415 L HA -0.206 4.136 4.340 0.003 0.000 0.208 415 L C 2.483 179.391 176.870 0.064 0.000 1.073 415 L CA 2.282 57.216 54.840 0.156 0.000 0.745 415 L CB -0.853 41.389 42.059 0.305 0.000 0.894 415 L HN 0.386 nan 8.230 nan 0.000 0.432 416 Q N -0.393 119.255 119.800 -0.253 0.000 2.050 416 Q HA -0.271 4.071 4.340 0.003 0.000 0.202 416 Q C 2.329 178.137 176.000 -0.320 0.000 0.980 416 Q CA 2.714 58.034 55.803 -0.805 0.000 0.840 416 Q CB -0.139 27.848 28.738 -1.252 0.000 0.898 416 Q HN 0.583 nan 8.270 nan 0.000 0.424 417 K N 0.976 121.263 120.400 -0.188 0.000 2.059 417 K HA -0.193 4.129 4.320 0.003 0.000 0.212 417 K C 1.914 178.490 176.600 -0.041 0.000 1.050 417 K CA 1.934 58.162 56.287 -0.098 0.000 0.927 417 K CB -1.421 31.047 32.500 -0.053 0.000 0.714 417 K HN 0.386 nan 8.250 nan 0.000 0.447 418 L N -0.092 121.148 121.223 0.027 0.000 2.046 418 L HA -0.202 4.139 4.340 0.003 0.000 0.208 418 L C 2.928 179.889 176.870 0.152 0.000 1.077 418 L CA 1.311 56.239 54.840 0.146 0.000 0.747 418 L CB -0.822 41.353 42.059 0.195 0.000 0.896 418 L HN 0.506 nan 8.230 nan 0.000 0.432 419 C N 0.362 119.733 119.300 0.118 0.000 2.413 419 C HA -0.165 4.297 4.460 0.003 0.000 0.276 419 C C 2.851 177.878 174.990 0.062 0.000 1.236 419 C CA 0.875 59.993 59.018 0.166 0.000 1.735 419 C CB -0.706 27.173 27.740 0.231 0.000 2.031 419 C HN 0.438 nan 8.230 nan 0.000 0.474 420 K N 0.246 120.637 120.400 -0.014 0.000 2.148 420 K HA -0.053 4.269 4.320 0.003 0.000 0.204 420 K C 1.685 178.247 176.600 -0.063 0.000 1.050 420 K CA 1.150 57.412 56.287 -0.041 0.000 0.942 420 K CB -0.156 32.301 32.500 -0.071 0.000 0.724 420 K HN 0.553 nan 8.250 nan 0.000 0.446 421 I N 0.316 120.827 120.570 -0.098 0.000 2.185 421 I HA -0.215 3.956 4.170 0.003 0.000 0.235 421 I C 1.929 177.885 176.117 -0.269 0.000 1.069 421 I CA 1.045 62.208 61.300 -0.228 0.000 1.354 421 I CB -0.347 37.420 38.000 -0.387 0.000 1.093 421 I HN 0.229 nan 8.210 nan 0.000 0.411 422 H N 1.060 120.119 119.070 -0.019 0.000 2.556 422 H HA 0.128 4.685 4.556 0.002 0.000 0.268 422 H C 0.255 175.541 175.328 -0.070 0.000 0.996 422 H CA 0.618 56.646 56.048 -0.033 0.000 1.157 422 H CB 0.242 29.991 29.762 -0.023 0.000 1.355 422 H HN 0.421 nan 8.280 nan 0.000 0.597 423 Q N 0.054 119.855 119.800 0.002 0.000 2.706 423 Q HA 0.145 4.487 4.340 0.003 0.000 0.335 423 Q C -2.001 173.982 176.000 -0.027 0.000 0.796 423 Q CA -1.187 54.583 55.803 -0.055 0.000 1.046 423 Q CB 1.590 30.235 28.738 -0.155 0.000 1.448 423 Q HN 0.335 nan 8.270 nan 0.000 0.385 424 P HA -0.152 nan 4.420 nan 0.000 0.218 424 P C 1.261 178.555 177.300 -0.011 0.000 1.149 424 P CA 1.878 64.965 63.100 -0.022 0.000 0.817 424 P CB 0.299 31.980 31.700 -0.031 0.000 0.785 425 E N 0.822 121.014 120.200 -0.014 0.000 2.017 425 E HA -0.192 4.160 4.350 0.003 0.000 0.193 425 E C 1.254 177.856 176.600 0.003 0.000 0.997 425 E CA 1.491 57.887 56.400 -0.007 0.000 0.804 425 E CB -1.478 28.216 29.700 -0.010 0.000 0.757 425 E HN 0.361 nan 8.360 nan 0.000 0.448 426 N N 0.626 119.328 118.700 0.004 0.000 2.462 426 N HA 0.229 4.971 4.740 0.003 0.000 0.242 426 N C -2.211 173.336 175.510 0.061 0.000 1.010 426 N CA -2.046 51.022 53.050 0.030 0.000 0.939 426 N CB 1.908 40.416 38.487 0.035 0.000 1.127 426 N HN -0.110 nan 8.380 nan 0.000 0.509 427 P HA -0.069 nan 4.420 nan 0.000 0.220 427 P C 0.576 177.945 177.300 0.115 0.000 1.152 427 P CA 0.957 64.101 63.100 0.074 0.000 0.812 427 P CB 0.328 32.057 31.700 0.049 0.000 0.792 428 Q N -1.576 118.288 119.800 0.108 0.000 2.482 428 Q HA -0.106 4.236 4.340 0.003 0.000 0.209 428 Q C 1.670 177.752 176.000 0.136 0.000 0.961 428 Q CA 0.565 56.431 55.803 0.106 0.000 0.945 428 Q CB -0.835 27.943 28.738 0.066 0.000 1.012 428 Q HN 0.471 nan 8.270 nan 0.000 0.515 429 H N 0.714 119.829 119.070 0.074 0.000 2.265 429 H HA -0.195 4.363 4.556 0.004 0.000 0.295 429 H C 1.586 176.973 175.328 0.099 0.000 1.084 429 H CA 1.996 58.087 56.048 0.071 0.000 1.261 429 H CB -0.344 29.465 29.762 0.079 0.000 1.360 429 H HN 0.224 nan 8.280 nan 0.000 0.487 430 F N 0.893 120.855 119.950 0.020 0.000 2.091 430 F HA -0.253 4.276 4.527 0.002 0.000 0.299 430 F C 2.553 178.307 175.800 -0.078 0.000 1.103 430 F CA 1.898 59.869 58.000 -0.049 0.000 1.228 430 F CB -1.090 37.920 39.000 0.018 0.000 0.984 430 F HN 0.286 nan 8.300 nan 0.000 0.477 431 A N -1.144 121.643 122.820 -0.056 0.000 2.019 431 A HA -0.197 4.124 4.320 0.003 0.000 0.219 431 A C 2.384 179.859 177.584 -0.182 0.000 1.164 431 A CA 1.626 53.570 52.037 -0.156 0.000 0.644 431 A CB -1.661 17.327 19.000 -0.020 0.000 0.805 431 A HN 0.579 nan 8.150 nan 0.000 0.449 432 C N -0.894 118.314 119.300 -0.154 0.000 2.457 432 C HA 0.029 4.490 4.460 0.003 0.000 0.278 432 C C 2.638 177.490 174.990 -0.229 0.000 1.309 432 C CA 0.823 59.747 59.018 -0.158 0.000 1.735 432 C CB -1.300 26.362 27.740 -0.130 0.000 1.992 432 C HN 0.638 nan 8.230 nan 0.000 0.493 433 L N 0.305 121.327 121.223 -0.334 0.000 1.994 433 L HA -0.166 4.176 4.340 0.003 0.000 0.208 433 L C 2.472 179.172 176.870 -0.284 0.000 1.071 433 L CA 1.542 56.181 54.840 -0.335 0.000 0.745 433 L CB -0.779 41.059 42.059 -0.368 0.000 0.892 433 L HN 0.379 nan 8.230 nan 0.000 0.431 434 L N -0.370 120.627 121.223 -0.376 0.000 2.187 434 L HA -0.143 4.199 4.340 0.003 0.000 0.213 434 L C 2.665 179.429 176.870 -0.177 0.000 1.100 434 L CA 1.114 55.770 54.840 -0.308 0.000 0.765 434 L CB -1.316 40.504 42.059 -0.399 0.000 0.904 434 L HN 0.345 nan 8.230 nan 0.000 0.437 435 G N 0.081 108.788 108.800 -0.155 0.000 2.440 435 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 435 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 435 G C 1.681 176.555 174.900 -0.044 0.000 1.154 435 G CA 0.333 45.378 45.100 -0.091 0.000 0.767 435 G HN 0.178 nan 8.290 nan 0.000 0.552 436 R N 0.223 120.706 120.500 -0.029 0.000 2.103 436 R HA 0.022 4.364 4.340 0.003 0.000 0.242 436 R C 2.621 178.964 176.300 0.072 0.000 1.142 436 R CA 0.558 56.711 56.100 0.087 0.000 0.960 436 R CB -1.357 28.984 30.300 0.067 0.000 0.858 436 R HN 0.434 nan 8.270 nan 0.000 0.439 437 L N 0.272 121.490 121.223 -0.008 0.000 2.051 437 L HA -0.261 4.081 4.340 0.003 0.000 0.214 437 L C 2.113 178.959 176.870 -0.041 0.000 1.076 437 L CA 1.885 56.710 54.840 -0.024 0.000 0.758 437 L CB -0.511 41.516 42.059 -0.054 0.000 0.890 437 L HN 0.254 nan 8.230 nan 0.000 0.433 438 T N -1.348 113.176 114.554 -0.051 0.000 2.770 438 T HA -0.143 4.209 4.350 0.003 0.000 0.263 438 T C 1.650 176.289 174.700 -0.101 0.000 1.039 438 T CA 1.130 63.185 62.100 -0.075 0.000 1.142 438 T CB -0.148 68.677 68.868 -0.072 0.000 0.868 438 T HN 0.395 nan 8.240 nan 0.000 0.435 439 E N 1.164 121.332 120.200 -0.053 0.000 2.097 439 E HA -0.130 4.222 4.350 0.003 0.000 0.196 439 E C 2.233 178.705 176.600 -0.212 0.000 1.000 439 E CA 0.992 57.344 56.400 -0.080 0.000 0.804 439 E CB -0.449 29.377 29.700 0.210 0.000 0.740 439 E HN 0.405 nan 8.360 nan 0.000 0.454 440 L N 0.697 121.841 121.223 -0.133 0.000 1.989 440 L HA -0.226 4.116 4.340 0.003 0.000 0.211 440 L C 2.679 179.429 176.870 -0.199 0.000 1.071 440 L CA 1.104 55.813 54.840 -0.219 0.000 0.749 440 L CB -0.500 41.476 42.059 -0.137 0.000 0.890 440 L HN 0.110 nan 8.230 nan 0.000 0.431 441 R N -0.249 120.153 120.500 -0.162 0.000 2.133 441 R HA -0.196 4.146 4.340 0.003 0.000 0.245 441 R C 2.180 178.346 176.300 -0.224 0.000 1.137 441 R CA 2.179 58.186 56.100 -0.156 0.000 0.947 441 R CB -1.522 28.701 30.300 -0.127 0.000 0.865 441 R HN 0.396 nan 8.270 nan 0.000 0.437 442 T N 1.250 115.609 114.554 -0.326 0.000 2.680 442 T HA -0.189 4.162 4.350 0.003 0.000 0.268 442 T C 1.705 176.109 174.700 -0.492 0.000 1.033 442 T CA 1.843 63.679 62.100 -0.440 0.000 1.152 442 T CB -0.415 68.080 68.868 -0.623 0.000 0.859 442 T HN 0.229 nan 8.240 nan 0.000 0.452 443 F N 1.812 121.514 119.950 -0.414 0.000 2.333 443 F HA -0.053 4.475 4.527 0.002 0.000 0.300 443 F C 2.423 178.054 175.800 -0.281 0.000 1.083 443 F CA 0.423 58.156 58.000 -0.446 0.000 1.395 443 F CB -0.511 37.938 39.000 -0.917 0.000 1.056 443 F HN 0.207 nan 8.300 nan 0.000 0.529 444 N N -0.266 118.370 118.700 -0.107 0.000 2.120 444 N HA -0.226 4.516 4.740 0.003 0.000 0.188 444 N C 2.114 177.563 175.510 -0.101 0.000 1.024 444 N CA 1.528 54.517 53.050 -0.102 0.000 0.852 444 N CB -0.918 37.505 38.487 -0.108 0.000 1.003 444 N HN 0.568 nan 8.380 nan 0.000 0.424 445 H N -0.369 118.624 119.070 -0.129 0.000 2.267 445 H HA -0.179 4.379 4.556 0.003 0.000 0.297 445 H C 2.402 177.629 175.328 -0.168 0.000 1.080 445 H CA 2.808 58.781 56.048 -0.125 0.000 1.278 445 H CB -1.788 27.898 29.762 -0.127 0.000 1.365 445 H HN 0.688 nan 8.280 nan 0.000 0.489 446 H N -0.594 118.331 119.070 -0.242 0.000 2.319 446 H HA -0.192 4.366 4.556 0.003 0.000 0.297 446 H C 2.347 177.351 175.328 -0.539 0.000 1.097 446 H CA 2.018 57.745 56.048 -0.536 0.000 1.285 446 H CB -1.192 28.281 29.762 -0.482 0.000 1.368 446 H HN 0.923 nan 8.280 nan 0.000 0.495 447 H N 0.913 119.780 119.070 -0.338 0.000 2.353 447 H HA 0.001 4.559 4.556 0.003 0.000 0.300 447 H C 2.805 177.968 175.328 -0.276 0.000 1.090 447 H CA 1.684 57.554 56.048 -0.296 0.000 1.327 447 H CB -0.697 28.895 29.762 -0.282 0.000 1.383 447 H HN 0.625 nan 8.280 nan 0.000 0.508 448 A N 1.400 124.169 122.820 -0.085 0.000 1.978 448 A HA -0.169 4.153 4.320 0.003 0.000 0.220 448 A C 2.348 179.875 177.584 -0.095 0.000 1.170 448 A CA 1.563 53.560 52.037 -0.067 0.000 0.636 448 A CB -0.268 18.710 19.000 -0.037 0.000 0.810 448 A HN 0.455 nan 8.150 nan 0.000 0.448 449 E N -0.906 119.205 120.200 -0.148 0.000 2.023 449 E HA -0.204 4.148 4.350 0.003 0.000 0.196 449 E C 1.971 178.508 176.600 -0.106 0.000 1.003 449 E CA 1.320 57.668 56.400 -0.086 0.000 0.809 449 E CB -0.498 29.169 29.700 -0.055 0.000 0.755 449 E HN 0.483 nan 8.360 nan 0.000 0.449 450 M N 0.784 120.220 119.600 -0.273 0.000 2.202 450 M HA -0.091 4.391 4.480 0.003 0.000 0.262 450 M C 2.194 178.365 176.300 -0.214 0.000 1.063 450 M CA 1.042 56.081 55.300 -0.436 0.000 1.097 450 M CB -0.778 31.387 32.600 -0.726 0.000 1.382 450 M HN 0.056 nan 8.290 nan 0.000 0.413 451 L N -1.373 119.833 121.223 -0.029 0.000 2.046 451 L HA -0.271 4.070 4.340 0.003 0.000 0.208 451 L C 2.383 179.456 176.870 0.338 0.000 1.077 451 L CA 1.077 56.098 54.840 0.302 0.000 0.747 451 L CB -0.717 41.384 42.059 0.070 0.000 0.896 451 L HN 0.285 nan 8.230 nan 0.000 0.432 452 M N -0.598 119.094 119.600 0.154 0.000 2.086 452 M HA -0.189 4.293 4.480 0.003 0.000 0.261 452 M C 2.632 179.023 176.300 0.151 0.000 1.067 452 M CA 1.860 57.249 55.300 0.149 0.000 1.116 452 M CB -1.277 31.371 32.600 0.080 0.000 1.348 452 M HN 0.289 nan 8.290 nan 0.000 0.407 453 S N 0.065 115.807 115.700 0.069 0.000 2.354 453 S HA -0.191 4.281 4.470 0.003 0.000 0.219 453 S C 1.868 176.552 174.600 0.141 0.000 1.035 453 S CA 1.316 59.528 58.200 0.020 0.000 1.037 453 S CB -0.399 62.710 63.200 -0.151 0.000 0.956 453 S HN 0.520 nan 8.310 nan 0.000 0.428 454 W N 1.827 123.190 121.300 0.104 0.000 2.321 454 W HA -0.026 4.636 4.660 0.003 0.000 0.306 454 W C 2.821 179.437 176.519 0.161 0.000 1.217 454 W CA 0.964 58.345 57.345 0.059 0.000 1.257 454 W CB -1.107 28.364 29.460 0.017 0.000 1.145 454 W HN 0.352 nan 8.180 nan 0.000 0.509 455 R N 0.692 121.483 120.500 0.485 0.000 2.080 455 R HA -0.156 4.186 4.340 0.003 0.000 0.236 455 R C 2.112 178.538 176.300 0.211 0.000 1.137 455 R CA 2.121 58.439 56.100 0.364 0.000 0.943 455 R CB -1.593 28.930 30.300 0.371 0.000 0.846 455 R HN 0.276 nan 8.270 nan 0.000 0.431 456 V N -0.624 119.396 119.914 0.178 0.000 2.867 456 V HA -0.063 4.059 4.120 0.003 0.000 0.260 456 V C 1.082 177.227 176.094 0.085 0.000 1.099 456 V CA 1.511 63.877 62.300 0.111 0.000 1.122 456 V CB -0.550 31.326 31.823 0.089 0.000 0.708 456 V HN 0.166 nan 8.190 nan 0.000 0.490 457 N N 1.145 119.919 118.700 0.124 0.000 2.378 457 N HA 0.070 4.812 4.740 0.003 0.000 0.243 457 N C 0.311 175.774 175.510 -0.078 0.000 1.137 457 N CA 0.657 53.745 53.050 0.064 0.000 0.862 457 N CB -0.137 38.460 38.487 0.184 0.000 1.116 457 N HN 0.631 nan 8.380 nan 0.000 0.499 458 D N 0.934 121.311 120.400 -0.037 0.000 2.692 458 D HA -0.233 4.408 4.640 0.003 0.000 0.233 458 D C -0.600 175.545 176.300 -0.259 0.000 1.172 458 D CA 1.019 54.959 54.000 -0.100 0.000 0.636 458 D CB -1.602 39.132 40.800 -0.109 0.000 1.028 458 D HN 0.461 nan 8.370 nan 0.000 0.419 459 H N -0.132 118.816 119.070 -0.204 0.000 2.548 459 H HA 0.555 5.113 4.556 0.003 0.000 0.331 459 H C 0.752 175.799 175.328 -0.469 0.000 1.093 459 H CA 0.380 56.148 56.048 -0.466 0.000 1.367 459 H CB 0.876 30.189 29.762 -0.750 0.000 1.455 459 H HN 0.221 nan 8.280 nan 0.000 0.519 460 K N 4.526 124.809 120.400 -0.195 0.000 2.316 460 K HA 0.295 4.617 4.320 0.003 0.000 0.289 460 K C -0.932 175.610 176.600 -0.097 0.000 1.070 460 K CA -0.139 56.098 56.287 -0.084 0.000 0.928 460 K CB -0.397 32.105 32.500 0.002 0.000 1.039 460 K HN 0.491 nan 8.250 nan 0.000 0.480 461 F N 0.174 120.224 119.950 0.167 0.000 2.544 461 F HA 0.610 5.139 4.527 0.003 0.000 0.378 461 F C 1.485 177.313 175.800 0.046 0.000 1.112 461 F CA -0.533 57.531 58.000 0.107 0.000 1.115 461 F CB 2.301 41.388 39.000 0.145 0.000 1.436 461 F HN 0.579 nan 8.300 nan 0.000 0.496 462 T N -2.307 112.401 114.554 0.257 0.000 2.932 462 T HA 0.345 4.697 4.350 0.003 0.000 0.289 462 T C -2.257 172.480 174.700 0.061 0.000 1.039 462 T CA -2.143 60.018 62.100 0.102 0.000 1.024 462 T CB 1.883 70.769 68.868 0.030 0.000 1.090 462 T HN 0.161 nan 8.240 nan 0.000 0.496 463 P HA -0.082 nan 4.420 nan 0.000 0.218 463 P C 1.574 178.861 177.300 -0.023 0.000 1.148 463 P CA 0.430 63.540 63.100 0.017 0.000 0.822 463 P CB 0.033 31.739 31.700 0.011 0.000 0.784 464 L N -0.523 120.668 121.223 -0.054 0.000 2.007 464 L HA -0.067 4.274 4.340 0.003 0.000 0.205 464 L C 2.572 179.326 176.870 -0.194 0.000 1.073 464 L CA 1.634 56.409 54.840 -0.109 0.000 0.744 464 L CB -1.534 40.455 42.059 -0.118 0.000 0.898 464 L HN -0.186 nan 8.230 nan 0.000 0.435 465 L N -1.297 119.784 121.223 -0.238 0.000 2.079 465 L HA -0.324 4.018 4.340 0.003 0.000 0.210 465 L C 2.633 179.337 176.870 -0.278 0.000 1.081 465 L CA 1.504 56.081 54.840 -0.437 0.000 0.752 465 L CB -0.811 41.046 42.059 -0.336 0.000 0.896 465 L HN 0.422 nan 8.230 nan 0.000 0.433 466 C N -0.459 118.784 119.300 -0.095 0.000 2.425 466 C HA -0.169 4.293 4.460 0.003 0.000 0.277 466 C C 2.725 177.722 174.990 0.010 0.000 1.280 466 C CA 0.907 59.926 59.018 0.001 0.000 1.744 466 C CB -0.642 27.138 27.740 0.066 0.000 1.989 466 C HN 0.544 nan 8.230 nan 0.000 0.491 467 E N 0.595 120.774 120.200 -0.036 0.000 2.006 467 E HA -0.207 4.145 4.350 0.003 0.000 0.192 467 E C 1.961 178.545 176.600 -0.026 0.000 0.993 467 E CA 1.183 57.570 56.400 -0.022 0.000 0.808 467 E CB -0.247 29.431 29.700 -0.037 0.000 0.764 467 E HN 0.464 nan 8.360 nan 0.000 0.449 468 I N 0.158 120.648 120.570 -0.133 0.000 2.315 468 I HA -0.239 3.933 4.170 0.003 0.000 0.251 468 I C 0.942 177.081 176.117 0.037 0.000 1.125 468 I CA 1.196 62.403 61.300 -0.155 0.000 1.392 468 I CB 0.006 37.747 38.000 -0.431 0.000 1.065 468 I HN 0.350 nan 8.210 nan 0.000 0.424 469 W N 1.546 122.845 121.300 -0.001 0.000 3.102 469 W HA 0.281 4.942 4.660 0.003 0.000 0.401 469 W C -0.090 176.444 176.519 0.025 0.000 1.070 469 W CA -0.705 56.647 57.345 0.011 0.000 1.921 469 W CB -1.061 28.401 29.460 0.003 0.000 1.118 469 W HN 0.079 nan 8.180 nan 0.000 0.647 470 D N 1.059 121.586 120.400 0.212 0.000 3.038 470 D HA -0.148 4.493 4.640 0.003 0.000 0.229 470 D C -0.202 176.184 176.300 0.144 0.000 1.182 470 D CA 1.000 55.090 54.000 0.150 0.000 0.852 470 D CB -1.345 39.544 40.800 0.147 0.000 0.932 470 D HN 0.130 nan 8.370 nan 0.000 0.406 471 V N -2.594 117.398 119.914 0.130 0.000 2.407 471 V HA 0.742 4.864 4.120 0.003 0.000 0.291 471 V C 0.708 176.877 176.094 0.124 0.000 1.018 471 V CA -0.334 62.047 62.300 0.135 0.000 0.842 471 V CB 1.399 33.307 31.823 0.142 0.000 0.996 471 V HN 0.434 nan 8.190 nan 0.000 0.426 472 Q N 0.000 119.869 119.800 0.114 0.000 2.315 472 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 472 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 472 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 472 Q HN 0.000 nan 8.270 nan 0.000 0.481