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 3ebe_1_B DATA FIRST_RESID 235 DATA SEQUENCE QYHVEKFSGL RIRKPRVSSS EMERKMNGRK LIRLAQLQNK IATEKLEEED DATA SEQUENCE WVTFGVIVKK ITXXXXXXXX TFSIWRLNDL KDLDKYISLF LFGDVHKEHW DATA SEQUENCE KTDQGTVIGL LNANPMKPKE GTDEVCLSVD NPQKVLLMGD AVDLGTCKAR DATA SEQUENCE KKNGDPCTQM VNLNDCEYCQ YHVQ 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 235 Q HA 0.000 nan 4.340 nan 0.000 0.214 235 Q C 0.000 175.628 176.000 -0.621 0.000 1.003 235 Q CA 0.000 55.511 55.803 -0.487 0.000 1.022 235 Q CB 0.000 28.477 28.738 -0.435 0.000 1.108 236 Y N 2.064 122.268 120.300 -0.161 0.000 2.387 236 Y HA 0.587 5.138 4.550 0.001 0.000 0.336 236 Y C -0.144 175.641 175.900 -0.192 0.000 1.067 236 Y CA -0.712 57.332 58.100 -0.093 0.000 1.114 236 Y CB 1.388 39.832 38.460 -0.026 0.000 1.208 236 Y HN 0.250 nan 8.280 nan 0.000 0.458 237 H N 1.387 120.535 119.070 0.131 0.000 2.463 237 H HA 0.369 4.926 4.556 0.001 0.000 0.332 237 H C -0.484 174.867 175.328 0.038 0.000 1.127 237 H CA -0.990 55.090 56.048 0.053 0.000 1.238 237 H CB 2.541 32.318 29.762 0.025 0.000 1.478 237 H HN 0.548 nan 8.280 nan 0.000 0.499 238 V N 2.566 122.544 119.914 0.107 0.000 2.470 238 V HA 0.020 4.140 4.120 0.001 0.000 0.276 238 V C 0.508 176.608 176.094 0.011 0.000 1.040 238 V CA -0.377 61.944 62.300 0.035 0.000 1.008 238 V CB 0.840 32.660 31.823 -0.005 0.000 0.990 238 V HN 0.724 nan 8.190 nan 0.000 0.477 239 E N 5.034 125.223 120.200 -0.018 0.000 2.373 239 E HA 0.076 4.427 4.350 0.001 0.000 0.267 239 E C 0.755 177.281 176.600 -0.122 0.000 1.032 239 E CA 0.054 56.425 56.400 -0.048 0.000 0.889 239 E CB 1.441 31.118 29.700 -0.039 0.000 0.984 239 E HN 0.943 nan 8.360 nan 0.000 0.425 240 K N 3.515 123.811 120.400 -0.173 0.000 2.002 240 K HA -0.155 4.166 4.320 0.001 0.000 0.209 240 K C 1.615 177.963 176.600 -0.419 0.000 1.048 240 K CA 1.449 57.533 56.287 -0.338 0.000 0.930 240 K CB -0.156 32.038 32.500 -0.510 0.000 0.714 240 K HN 0.432 nan 8.250 nan 0.000 0.438 241 F N 0.957 120.770 119.950 -0.229 0.000 2.187 241 F HA -0.068 4.460 4.527 0.000 0.000 0.295 241 F C 2.759 178.200 175.800 -0.598 0.000 1.091 241 F CA 1.220 59.035 58.000 -0.309 0.000 1.308 241 F CB -0.387 38.481 39.000 -0.219 0.000 1.030 241 F HN 0.174 nan 8.300 nan 0.000 0.487 242 S N -0.511 114.763 115.700 -0.710 0.000 2.470 242 S HA 0.201 4.672 4.470 0.001 0.000 0.225 242 S C 1.899 176.353 174.600 -0.244 0.000 1.006 242 S CA 0.527 58.319 58.200 -0.680 0.000 0.934 242 S CB -0.503 62.311 63.200 -0.644 0.000 0.778 242 S HN 0.578 nan 8.310 nan 0.000 0.517 243 G N 0.967 109.652 108.800 -0.192 0.000 2.179 243 G HA2 -0.218 3.742 3.960 0.001 0.000 0.257 243 G HA3 -0.218 3.742 3.960 0.001 0.000 0.257 243 G C -0.179 174.673 174.900 -0.079 0.000 1.010 243 G CA 0.593 45.628 45.100 -0.110 0.000 0.736 243 G HN 0.566 nan 8.290 nan 0.000 0.513 244 L N -0.526 120.644 121.223 -0.089 0.000 2.342 244 L HA 0.589 4.929 4.340 0.001 0.000 0.271 244 L C 0.897 177.745 176.870 -0.037 0.000 1.008 244 L CA -1.185 53.621 54.840 -0.057 0.000 0.818 244 L CB 1.533 43.559 42.059 -0.055 0.000 1.296 244 L HN 0.040 nan 8.230 nan 0.000 0.427 245 R N 2.805 123.289 120.500 -0.028 0.000 2.298 245 R HA 0.480 4.820 4.340 0.001 0.000 0.310 245 R C -0.859 175.406 176.300 -0.060 0.000 1.068 245 R CA -0.238 55.858 56.100 -0.007 0.000 0.957 245 R CB 0.740 31.051 30.300 0.017 0.000 1.003 245 R HN 0.459 nan 8.270 nan 0.000 0.454 246 I N 3.156 123.710 120.570 -0.027 0.000 2.362 246 I HA 0.278 4.448 4.170 0.001 0.000 0.289 246 I C 0.527 176.585 176.117 -0.098 0.000 0.994 246 I CA -0.622 60.640 61.300 -0.063 0.000 1.158 246 I CB 1.534 39.526 38.000 -0.014 0.000 1.315 246 I HN 0.318 nan 8.210 nan 0.000 0.451 247 R N 6.426 126.783 120.500 -0.239 0.000 2.347 247 R HA 0.179 4.520 4.340 0.001 0.000 0.304 247 R C -0.359 175.911 176.300 -0.050 0.000 1.072 247 R CA -0.246 55.708 56.100 -0.244 0.000 0.980 247 R CB 0.337 30.424 30.300 -0.356 0.000 0.986 247 R HN 0.518 nan 8.270 nan 0.000 0.448 248 K N 2.697 123.127 120.400 0.050 0.000 3.939 248 K HA -0.110 4.211 4.320 0.001 0.000 0.281 248 K C -2.400 174.216 176.600 0.027 0.000 0.981 248 K CA 0.134 56.449 56.287 0.046 0.000 0.833 248 K CB -0.816 31.697 32.500 0.023 0.000 1.501 248 K HN 0.534 nan 8.250 nan 0.000 0.445 249 P HA -0.029 nan 4.420 nan 0.000 0.265 249 P C -0.021 177.292 177.300 0.023 0.000 1.193 249 P CA 0.076 63.192 63.100 0.028 0.000 0.765 249 P CB 1.076 32.796 31.700 0.033 0.000 0.823 250 R N 2.075 122.587 120.500 0.021 0.000 2.300 250 R HA 0.218 4.558 4.340 0.001 0.000 0.199 250 R C 0.169 176.486 176.300 0.027 0.000 0.920 250 R CA 0.100 56.212 56.100 0.021 0.000 1.046 250 R CB -0.169 30.142 30.300 0.017 0.000 0.984 250 R HN 0.430 nan 8.270 nan 0.000 0.493 251 V N -0.545 119.388 119.914 0.032 0.000 2.851 251 V HA 0.530 4.651 4.120 0.001 0.000 0.307 251 V C -0.776 175.340 176.094 0.036 0.000 1.129 251 V CA -0.654 61.667 62.300 0.036 0.000 0.932 251 V CB 1.974 33.824 31.823 0.045 0.000 1.024 251 V HN 0.217 nan 8.190 nan 0.000 0.426 252 S N 3.984 119.703 115.700 0.031 0.000 2.585 252 S HA 0.279 4.750 4.470 0.001 0.000 0.273 252 S C 1.421 176.048 174.600 0.044 0.000 1.339 252 S CA 0.322 58.538 58.200 0.027 0.000 1.028 252 S CB 1.377 64.589 63.200 0.020 0.000 0.906 252 S HN 2.057 nan 8.310 nan 0.000 0.528 253 S N 2.036 117.761 115.700 0.042 0.000 2.402 253 S HA -0.132 4.338 4.470 0.001 0.000 0.229 253 S C 2.077 176.731 174.600 0.090 0.000 1.021 253 S CA 1.044 59.289 58.200 0.074 0.000 0.974 253 S CB -1.177 62.048 63.200 0.042 0.000 0.800 253 S HN 1.099 nan 8.310 nan 0.000 0.484 254 S N 2.793 118.527 115.700 0.056 0.000 2.368 254 S HA -0.192 4.279 4.470 0.001 0.000 0.224 254 S C 1.979 176.608 174.600 0.048 0.000 1.029 254 S CA 1.136 59.367 58.200 0.052 0.000 0.988 254 S CB -0.689 62.531 63.200 0.032 0.000 0.838 254 S HN 0.846 nan 8.310 nan 0.000 0.462 255 E N -0.342 119.882 120.200 0.039 0.000 2.371 255 E HA -0.021 4.329 4.350 0.001 0.000 0.194 255 E C 1.972 178.583 176.600 0.018 0.000 1.012 255 E CA 0.393 56.807 56.400 0.024 0.000 0.860 255 E CB -0.201 29.511 29.700 0.020 0.000 0.811 255 E HN 0.370 nan 8.360 nan 0.000 0.502 256 M N 1.110 120.738 119.600 0.047 0.000 2.099 256 M HA -0.081 4.399 4.480 0.001 0.000 0.262 256 M C 2.051 178.310 176.300 -0.067 0.000 1.067 256 M CA 1.544 56.859 55.300 0.025 0.000 1.124 256 M CB -0.662 32.036 32.600 0.163 0.000 1.353 256 M HN 0.132 nan 8.290 nan 0.000 0.410 257 E N 0.034 120.277 120.200 0.072 0.000 2.118 257 E HA -0.165 4.185 4.350 0.001 0.000 0.195 257 E C 2.064 178.662 176.600 -0.004 0.000 0.992 257 E CA 1.439 57.894 56.400 0.092 0.000 0.804 257 E CB 0.052 29.845 29.700 0.154 0.000 0.741 257 E HN 0.365 nan 8.360 nan 0.000 0.458 258 R N -0.558 119.936 120.500 -0.009 0.000 2.119 258 R HA -0.023 4.317 4.340 0.001 0.000 0.222 258 R C 2.106 178.375 176.300 -0.052 0.000 1.088 258 R CA 1.121 57.209 56.100 -0.019 0.000 0.984 258 R CB -0.057 30.240 30.300 -0.006 0.000 0.884 258 R HN -0.086 nan 8.270 nan 0.000 0.447 259 K N 0.332 120.684 120.400 -0.080 0.000 2.097 259 K HA -0.022 4.299 4.320 0.001 0.000 0.205 259 K C 1.754 178.266 176.600 -0.147 0.000 1.050 259 K CA 1.321 57.546 56.287 -0.103 0.000 0.938 259 K CB 0.187 32.630 32.500 -0.096 0.000 0.718 259 K HN -0.005 nan 8.250 nan 0.000 0.442 260 M N 0.137 119.601 119.600 -0.227 0.000 2.476 260 M HA 0.040 4.521 4.480 0.001 0.000 0.262 260 M C 0.314 176.549 176.300 -0.109 0.000 1.111 260 M CA 0.209 55.350 55.300 -0.265 0.000 1.127 260 M CB -1.326 30.868 32.600 -0.676 0.000 1.376 260 M HN 0.051 nan 8.290 nan 0.000 0.465 261 N N 1.298 119.960 118.700 -0.064 0.000 2.357 261 N HA 0.139 4.879 4.740 0.001 0.000 0.257 261 N C 1.148 176.656 175.510 -0.004 0.000 1.250 261 N CA 1.595 54.641 53.050 -0.008 0.000 0.862 261 N CB 0.306 38.795 38.487 0.003 0.000 1.066 261 N HN 0.485 nan 8.380 nan 0.000 0.468 262 G N 2.286 111.097 108.800 0.018 0.000 2.196 262 G HA2 -0.332 3.629 3.960 0.001 0.000 0.268 262 G HA3 -0.332 3.629 3.960 0.001 0.000 0.268 262 G C 0.107 175.021 174.900 0.023 0.000 0.975 262 G CA 0.381 45.493 45.100 0.021 0.000 0.648 262 G HN 0.658 nan 8.290 nan 0.000 0.538 263 R N 0.073 120.585 120.500 0.019 0.000 2.474 263 R HA 0.453 4.793 4.340 0.001 0.000 0.295 263 R C 0.337 176.681 176.300 0.073 0.000 0.980 263 R CA -0.783 55.336 56.100 0.031 0.000 0.934 263 R CB 1.233 31.525 30.300 -0.014 0.000 1.101 263 R HN 0.203 nan 8.270 nan 0.000 0.469 264 K N 3.531 123.998 120.400 0.111 0.000 2.383 264 K HA 0.100 4.421 4.320 0.001 0.000 0.286 264 K C -0.455 176.245 176.600 0.167 0.000 1.051 264 K CA -0.136 56.231 56.287 0.134 0.000 0.974 264 K CB 0.501 33.084 32.500 0.138 0.000 0.968 264 K HN 0.476 nan 8.250 nan 0.000 0.475 265 L N 7.142 128.462 121.223 0.162 0.000 2.281 265 L HA 0.328 4.668 4.340 0.001 0.000 0.285 265 L C -0.818 176.151 176.870 0.165 0.000 1.074 265 L CA -0.438 54.521 54.840 0.199 0.000 0.817 265 L CB 0.444 42.665 42.059 0.270 0.000 1.168 265 L HN 0.662 nan 8.230 nan 0.000 0.434 266 I N 5.451 126.119 120.570 0.162 0.000 2.389 266 I HA 0.392 4.563 4.170 0.001 0.000 0.288 266 I C -0.175 175.995 176.117 0.088 0.000 0.999 266 I CA -0.952 60.389 61.300 0.069 0.000 1.129 266 I CB 1.407 39.361 38.000 -0.076 0.000 1.288 266 I HN 0.532 nan 8.210 nan 0.000 0.444 267 R N 4.162 124.707 120.500 0.075 0.000 2.641 267 R HA 0.100 4.440 4.340 0.001 0.000 0.269 267 R C 1.036 177.362 176.300 0.043 0.000 1.074 267 R CA -0.542 55.612 56.100 0.090 0.000 1.133 267 R CB 0.597 30.939 30.300 0.070 0.000 1.029 267 R HN 0.638 nan 8.270 nan 0.000 0.488 268 L N 1.215 122.473 121.223 0.059 0.000 2.191 268 L HA -0.050 4.290 4.340 0.001 0.000 0.212 268 L C 1.778 178.651 176.870 0.004 0.000 1.103 268 L CA 2.081 56.941 54.840 0.033 0.000 0.769 268 L CB -0.975 41.120 42.059 0.059 0.000 0.908 268 L HN 0.661 nan 8.230 nan 0.000 0.438 269 A N -0.734 122.087 122.820 0.001 0.000 2.015 269 A HA -0.147 4.173 4.320 0.001 0.000 0.219 269 A C 2.120 179.692 177.584 -0.020 0.000 1.163 269 A CA 1.405 53.438 52.037 -0.006 0.000 0.646 269 A CB -0.516 18.481 19.000 -0.006 0.000 0.806 269 A HN 0.563 nan 8.150 nan 0.000 0.448 270 Q N -0.438 119.342 119.800 -0.033 0.000 2.482 270 Q HA 0.223 4.563 4.340 0.001 0.000 0.209 270 Q C 1.651 177.590 176.000 -0.101 0.000 0.961 270 Q CA 0.322 56.092 55.803 -0.056 0.000 0.945 270 Q CB -0.338 28.368 28.738 -0.052 0.000 1.012 270 Q HN 0.711 nan 8.270 nan 0.000 0.515 271 L N -0.469 120.688 121.223 -0.109 0.000 2.072 271 L HA -0.194 4.146 4.340 0.001 0.000 0.205 271 L C 2.409 179.208 176.870 -0.119 0.000 1.079 271 L CA 1.267 56.005 54.840 -0.169 0.000 0.752 271 L CB -0.327 41.642 42.059 -0.151 0.000 0.906 271 L HN 0.324 nan 8.230 nan 0.000 0.436 272 Q N 0.543 120.307 119.800 -0.061 0.000 2.077 272 Q HA -0.307 4.033 4.340 0.001 0.000 0.206 272 Q C 1.912 177.883 176.000 -0.049 0.000 0.989 272 Q CA 2.492 58.272 55.803 -0.038 0.000 0.853 272 Q CB -0.084 28.648 28.738 -0.010 0.000 0.907 272 Q HN 0.444 nan 8.270 nan 0.000 0.418 273 N N -0.489 118.179 118.700 -0.054 0.000 2.188 273 N HA -0.136 4.604 4.740 0.001 0.000 0.184 273 N C 1.455 176.923 175.510 -0.070 0.000 1.018 273 N CA 1.137 54.156 53.050 -0.051 0.000 0.858 273 N CB 0.171 38.632 38.487 -0.043 0.000 0.989 273 N HN 0.087 nan 8.380 nan 0.000 0.426 274 K N 0.321 120.656 120.400 -0.107 0.000 2.097 274 K HA -0.021 4.300 4.320 0.001 0.000 0.205 274 K C 1.980 178.510 176.600 -0.116 0.000 1.050 274 K CA 0.723 56.930 56.287 -0.134 0.000 0.938 274 K CB -0.249 32.115 32.500 -0.227 0.000 0.718 274 K HN 0.369 nan 8.250 nan 0.000 0.442 275 I N 1.133 121.636 120.570 -0.112 0.000 2.179 275 I HA -0.262 3.908 4.170 0.001 0.000 0.242 275 I C 2.492 178.580 176.117 -0.047 0.000 1.088 275 I CA 1.199 62.455 61.300 -0.074 0.000 1.357 275 I CB -0.397 37.566 38.000 -0.061 0.000 1.051 275 I HN 0.050 nan 8.210 nan 0.000 0.409 276 A N 0.574 123.368 122.820 -0.043 0.000 1.933 276 A HA -0.211 4.109 4.320 0.001 0.000 0.218 276 A C 2.299 179.866 177.584 -0.028 0.000 1.175 276 A CA 2.334 54.353 52.037 -0.029 0.000 0.628 276 A CB -1.118 17.868 19.000 -0.025 0.000 0.814 276 A HN 0.536 nan 8.150 nan 0.000 0.444 277 T N -3.381 111.152 114.554 -0.035 0.000 3.129 277 T HA 0.218 4.568 4.350 0.001 0.000 0.251 277 T C 0.367 175.050 174.700 -0.028 0.000 1.117 277 T CA 0.669 62.751 62.100 -0.030 0.000 1.034 277 T CB -0.297 68.550 68.868 -0.033 0.000 0.968 277 T HN 0.596 nan 8.240 nan 0.000 0.526 278 E N -0.244 119.936 120.200 -0.032 0.000 2.637 278 E HA -0.181 4.169 4.350 0.001 0.000 0.265 278 E C 0.233 176.819 176.600 -0.023 0.000 1.073 278 E CA 0.415 56.801 56.400 -0.024 0.000 0.778 278 E CB -1.156 28.536 29.700 -0.013 0.000 1.362 278 E HN 0.392 nan 8.360 nan 0.000 0.413 279 K N 0.116 120.491 120.400 -0.042 0.000 2.498 279 K HA 0.204 4.524 4.320 0.001 0.000 0.207 279 K C 0.972 177.531 176.600 -0.067 0.000 1.033 279 K CA -0.108 56.154 56.287 -0.042 0.000 1.138 279 K CB 0.427 32.899 32.500 -0.048 0.000 0.860 279 K HN 0.107 nan 8.250 nan 0.000 0.490 280 L N 0.213 121.392 121.223 -0.073 0.000 2.269 280 L HA 0.162 4.503 4.340 0.001 0.000 0.200 280 L C 1.383 178.298 176.870 0.075 0.000 1.069 280 L CA 1.483 56.244 54.840 -0.131 0.000 0.804 280 L CB 0.198 42.123 42.059 -0.224 0.000 0.987 280 L HN 0.114 nan 8.230 nan 0.000 0.468 281 E N 0.269 120.534 120.200 0.108 0.000 2.347 281 E HA -0.195 4.156 4.350 0.001 0.000 0.196 281 E C 1.613 178.290 176.600 0.129 0.000 1.008 281 E CA 0.986 57.481 56.400 0.160 0.000 0.852 281 E CB 0.105 29.865 29.700 0.100 0.000 0.783 281 E HN 0.739 nan 8.360 nan 0.000 0.505 282 E N 1.125 121.380 120.200 0.093 0.000 2.358 282 E HA -0.042 4.308 4.350 0.001 0.000 0.195 282 E C 0.224 176.883 176.600 0.099 0.000 1.010 282 E CA 0.380 56.825 56.400 0.074 0.000 0.856 282 E CB 0.118 29.845 29.700 0.044 0.000 0.795 282 E HN 0.038 nan 8.360 nan 0.000 0.504 283 E N 1.778 122.073 120.200 0.159 0.000 2.266 283 E HA 0.125 4.475 4.350 0.001 0.000 0.277 283 E C -0.849 175.919 176.600 0.280 0.000 1.018 283 E CA -0.485 56.041 56.400 0.209 0.000 0.840 283 E CB 1.187 31.021 29.700 0.224 0.000 1.082 283 E HN 0.040 nan 8.360 nan 0.000 0.395 284 D N 3.999 124.493 120.400 0.158 0.000 2.441 284 D HA 0.106 4.746 4.640 0.001 0.000 0.221 284 D C -0.792 175.566 176.300 0.097 0.000 1.156 284 D CA -0.432 53.600 54.000 0.052 0.000 0.896 284 D CB 0.158 40.962 40.800 0.007 0.000 1.028 284 D HN 0.362 nan 8.370 nan 0.000 0.509 285 W N 2.725 124.003 121.300 -0.036 0.000 2.882 285 W HA 0.690 5.351 4.660 0.001 0.000 0.345 285 W C -1.679 174.789 176.519 -0.085 0.000 1.125 285 W CA -1.087 56.230 57.345 -0.046 0.000 1.167 285 W CB 0.300 29.741 29.460 -0.033 0.000 1.431 285 W HN -0.062 nan 8.180 nan 0.000 0.543 286 V N 1.196 121.218 119.914 0.179 0.000 2.876 286 V HA 0.671 4.791 4.120 0.001 0.000 0.312 286 V C -0.283 175.864 176.094 0.088 0.000 1.085 286 V CA -0.593 61.662 62.300 -0.074 0.000 0.945 286 V CB 1.237 32.915 31.823 -0.241 0.000 1.017 286 V HN 0.726 nan 8.190 nan 0.000 0.428 287 T N 2.065 116.573 114.554 -0.077 0.000 2.888 287 T HA 0.825 5.176 4.350 0.001 0.000 0.288 287 T C -1.721 172.672 174.700 -0.512 0.000 1.063 287 T CA -0.304 61.745 62.100 -0.086 0.000 1.010 287 T CB 1.381 70.359 68.868 0.183 0.000 1.214 287 T HN 0.335 nan 8.240 nan 0.000 0.533 288 F N 0.179 120.201 119.950 0.120 0.000 2.532 288 F HA 0.762 5.289 4.527 0.000 0.000 0.321 288 F C 0.783 176.627 175.800 0.073 0.000 1.089 288 F CA -0.449 57.603 58.000 0.087 0.000 0.926 288 F CB 2.624 41.671 39.000 0.078 0.000 1.168 288 F HN 0.791 nan 8.300 nan 0.000 0.459 289 G N 0.882 109.814 108.800 0.221 0.000 2.720 289 G HA2 0.573 4.533 3.960 0.001 0.000 0.295 289 G HA3 0.573 4.533 3.960 0.001 0.000 0.295 289 G C -2.277 172.683 174.900 0.101 0.000 1.437 289 G CA -0.728 44.457 45.100 0.141 0.000 0.886 289 G HN 0.481 nan 8.290 nan 0.000 0.509 290 V N 1.780 121.726 119.914 0.054 0.000 2.472 290 V HA 0.369 4.490 4.120 0.001 0.000 0.290 290 V C 0.434 176.516 176.094 -0.021 0.000 1.037 290 V CA -0.646 61.654 62.300 0.001 0.000 0.908 290 V CB 1.621 33.436 31.823 -0.013 0.000 0.985 290 V HN 0.630 nan 8.190 nan 0.000 0.454 291 I N 5.274 125.774 120.570 -0.117 0.000 2.483 291 I HA 0.021 4.192 4.170 0.001 0.000 0.291 291 I C 1.137 177.192 176.117 -0.103 0.000 1.112 291 I CA 0.272 61.462 61.300 -0.184 0.000 1.350 291 I CB 0.769 38.456 38.000 -0.520 0.000 1.419 291 I HN 0.647 nan 8.210 nan 0.000 0.523 292 V N 2.422 122.334 119.914 -0.003 0.000 3.644 292 V HA 0.309 4.429 4.120 0.001 0.000 0.267 292 V C 0.618 176.732 176.094 0.033 0.000 1.277 292 V CA 0.453 62.774 62.300 0.036 0.000 1.096 292 V CB -0.205 31.692 31.823 0.123 0.000 0.828 292 V HN 0.742 nan 8.190 nan 0.000 0.446 293 K N 0.511 120.930 120.400 0.031 0.000 2.578 293 K HA 0.489 4.809 4.320 0.001 0.000 0.269 293 K C -1.728 174.909 176.600 0.061 0.000 0.941 293 K CA -0.618 55.688 56.287 0.033 0.000 0.847 293 K CB 2.546 35.071 32.500 0.042 0.000 1.397 293 K HN 0.175 nan 8.250 nan 0.000 0.422 294 K N 2.943 123.385 120.400 0.071 0.000 2.427 294 K HA 0.524 4.844 4.320 0.001 0.000 0.252 294 K C -1.020 175.655 176.600 0.126 0.000 0.931 294 K CA -0.841 55.542 56.287 0.160 0.000 0.793 294 K CB 1.676 34.253 32.500 0.129 0.000 1.211 294 K HN 0.393 nan 8.250 nan 0.000 0.426 295 I N 0.768 121.416 120.570 0.130 0.000 2.730 295 I HA 0.244 4.414 4.170 0.001 0.000 0.298 295 I C 0.364 176.487 176.117 0.010 0.000 1.089 295 I CA -0.503 60.824 61.300 0.046 0.000 1.041 295 I CB 2.158 40.156 38.000 -0.004 0.000 1.235 295 I HN 0.529 nan 8.210 nan 0.000 0.423 306 F N -1.090 118.360 119.950 -0.832 0.000 2.713 306 F HA 0.884 5.411 4.527 0.001 0.000 0.311 306 F C -1.047 174.454 175.800 -0.498 0.000 1.141 306 F CA -1.015 56.615 58.000 -0.616 0.000 0.939 306 F CB 1.078 40.133 39.000 0.092 0.000 1.325 306 F HN 0.750 nan 8.300 nan 0.000 0.453 307 S N 0.841 116.470 115.700 -0.119 0.000 2.709 307 S HA 0.870 5.341 4.470 0.001 0.000 0.302 307 S C -1.098 173.401 174.600 -0.168 0.000 1.127 307 S CA -0.921 57.212 58.200 -0.112 0.000 0.905 307 S CB 2.199 65.491 63.200 0.152 0.000 1.151 307 S HN 0.654 nan 8.310 nan 0.000 0.510 308 I N 0.842 121.295 120.570 -0.196 0.000 2.533 308 I HA 0.424 4.595 4.170 0.001 0.000 0.290 308 I C -1.546 174.612 176.117 0.069 0.000 1.056 308 I CA -0.487 60.627 61.300 -0.311 0.000 1.057 308 I CB 1.564 39.269 38.000 -0.492 0.000 1.240 308 I HN 0.482 nan 8.210 nan 0.000 0.423 309 W N 4.424 125.680 121.300 -0.072 0.000 2.529 309 W HA 0.546 5.206 4.660 0.000 0.000 0.321 309 W C 0.139 176.666 176.519 0.013 0.000 1.047 309 W CA -1.193 56.147 57.345 -0.008 0.000 1.216 309 W CB 1.181 30.653 29.460 0.021 0.000 1.357 309 W HN 0.388 nan 8.180 nan 0.000 0.489 310 R N 2.783 123.435 120.500 0.254 0.000 2.265 310 R HA 0.572 4.913 4.340 0.001 0.000 0.314 310 R C -0.783 175.660 176.300 0.237 0.000 1.053 310 R CA -0.012 56.216 56.100 0.214 0.000 0.931 310 R CB 0.309 30.699 30.300 0.150 0.000 1.024 310 R HN 0.515 nan 8.270 nan 0.000 0.457 311 L N 3.531 124.906 121.223 0.252 0.000 2.334 311 L HA 0.553 4.893 4.340 0.001 0.000 0.276 311 L C -0.429 176.526 176.870 0.142 0.000 1.014 311 L CA -0.968 53.987 54.840 0.192 0.000 0.815 311 L CB 2.151 44.319 42.059 0.182 0.000 1.268 311 L HN 0.699 nan 8.230 nan 0.000 0.428 312 N N -0.396 118.329 118.700 0.043 0.000 2.287 312 N HA 0.214 4.955 4.740 0.001 0.000 0.289 312 N C -0.427 175.054 175.510 -0.048 0.000 1.066 312 N CA -0.525 52.454 53.050 -0.117 0.000 0.841 312 N CB 1.755 40.090 38.487 -0.254 0.000 1.599 312 N HN 0.677 nan 8.380 nan 0.000 0.476 313 D N 3.951 124.320 120.400 -0.052 0.000 2.339 313 D HA 0.059 4.700 4.640 0.001 0.000 0.217 313 D C 0.628 176.922 176.300 -0.010 0.000 1.050 313 D CA 0.156 54.163 54.000 0.012 0.000 0.856 313 D CB -0.238 40.599 40.800 0.062 0.000 0.922 313 D HN 0.650 nan 8.370 nan 0.000 0.518 314 L N -1.589 119.605 121.223 -0.048 0.000 4.429 314 L HA -0.287 4.054 4.340 0.001 0.000 0.422 314 L C 1.167 178.018 176.870 -0.032 0.000 1.149 314 L CA 0.801 55.616 54.840 -0.042 0.000 0.972 314 L CB -1.165 40.877 42.059 -0.028 0.000 2.059 314 L HN 0.166 nan 8.230 nan 0.000 0.870 315 K N -0.490 119.891 120.400 -0.032 0.000 2.353 315 K HA 0.218 4.538 4.320 0.001 0.000 0.206 315 K C 0.431 177.012 176.600 -0.031 0.000 1.191 315 K CA 0.444 56.718 56.287 -0.022 0.000 0.897 315 K CB 0.389 32.885 32.500 -0.007 0.000 1.283 315 K HN 0.170 nan 8.250 nan 0.000 0.477 316 D N 3.141 123.516 120.400 -0.042 0.000 2.524 316 D HA 0.065 4.705 4.640 0.001 0.000 0.222 316 D C 1.041 177.278 176.300 -0.104 0.000 1.142 316 D CA -0.084 53.883 54.000 -0.055 0.000 0.973 316 D CB 0.952 41.726 40.800 -0.042 0.000 1.025 316 D HN -0.149 nan 8.370 nan 0.000 0.519 317 L N 1.665 122.836 121.223 -0.086 0.000 2.265 317 L HA -0.149 4.192 4.340 0.001 0.000 0.215 317 L C 1.329 178.104 176.870 -0.158 0.000 1.117 317 L CA 1.705 56.479 54.840 -0.110 0.000 0.782 317 L CB -0.669 41.369 42.059 -0.035 0.000 0.914 317 L HN 0.329 nan 8.230 nan 0.000 0.441 318 D N -2.622 117.724 120.400 -0.089 0.000 2.424 318 D HA 0.039 4.680 4.640 0.001 0.000 0.220 318 D C 0.332 176.625 176.300 -0.011 0.000 1.150 318 D CA -0.158 53.844 54.000 0.004 0.000 0.831 318 D CB 0.179 41.056 40.800 0.129 0.000 0.981 318 D HN -0.192 nan 8.370 nan 0.000 0.500 319 K N 0.787 121.079 120.400 -0.179 0.000 2.253 319 K HA 0.381 4.701 4.320 0.001 0.000 0.277 319 K C -1.277 175.183 176.600 -0.233 0.000 1.053 319 K CA -0.703 55.529 56.287 -0.091 0.000 0.892 319 K CB 0.360 32.832 32.500 -0.047 0.000 1.102 319 K HN 0.133 nan 8.250 nan 0.000 0.469 320 Y N 2.708 123.039 120.300 0.052 0.000 2.499 320 Y HA 0.551 5.102 4.550 0.001 0.000 0.347 320 Y C 0.483 176.426 175.900 0.070 0.000 0.987 320 Y CA -1.307 56.831 58.100 0.063 0.000 1.044 320 Y CB 1.553 40.051 38.460 0.064 0.000 1.245 320 Y HN 0.425 nan 8.280 nan 0.000 0.461 321 I N -1.627 119.088 120.570 0.243 0.000 2.892 321 I HA 0.787 4.958 4.170 0.001 0.000 0.306 321 I C -0.845 175.400 176.117 0.214 0.000 1.078 321 I CA -0.837 60.581 61.300 0.197 0.000 1.032 321 I CB 2.435 40.526 38.000 0.152 0.000 1.229 321 I HN 0.349 nan 8.210 nan 0.000 0.435 322 S N 3.843 119.668 115.700 0.207 0.000 2.442 322 S HA 0.593 5.063 4.470 0.001 0.000 0.297 322 S C -0.666 174.078 174.600 0.240 0.000 1.131 322 S CA -0.477 57.850 58.200 0.212 0.000 1.092 322 S CB 1.178 64.529 63.200 0.253 0.000 0.998 322 S HN 0.529 nan 8.310 nan 0.000 0.478 323 L N 4.704 126.028 121.223 0.168 0.000 2.287 323 L HA 0.622 4.963 4.340 0.001 0.000 0.287 323 L C -1.523 175.316 176.870 -0.051 0.000 1.022 323 L CA -0.263 54.645 54.840 0.112 0.000 0.814 323 L CB 0.157 42.268 42.059 0.088 0.000 1.217 323 L HN 0.440 nan 8.230 nan 0.000 0.420 324 F N 5.839 125.647 119.950 -0.236 0.000 2.411 324 F HA 0.443 4.970 4.527 0.001 0.000 0.355 324 F C -0.270 175.127 175.800 -0.672 0.000 1.117 324 F CA -0.272 57.489 58.000 -0.399 0.000 1.139 324 F CB 1.014 39.715 39.000 -0.498 0.000 1.120 324 F HN 0.262 nan 8.300 nan 0.000 0.493 325 L N 5.520 126.506 121.223 -0.395 0.000 2.265 325 L HA 0.428 4.769 4.340 0.001 0.000 0.289 325 L C -0.514 176.322 176.870 -0.056 0.000 1.033 325 L CA 0.078 54.727 54.840 -0.318 0.000 0.814 325 L CB 0.114 41.967 42.059 -0.342 0.000 1.203 325 L HN 0.437 nan 8.230 nan 0.000 0.423 326 F N 0.513 120.511 119.950 0.080 0.000 2.557 326 F HA 0.703 5.230 4.527 0.001 0.000 0.336 326 F C 1.475 177.325 175.800 0.084 0.000 1.058 326 F CA -0.560 57.487 58.000 0.078 0.000 0.988 326 F CB 1.388 40.397 39.000 0.016 0.000 1.275 326 F HN 0.657 nan 8.300 nan 0.000 0.488 327 G N 1.218 110.199 108.800 0.301 0.000 2.698 327 G HA2 -0.379 3.581 3.960 0.001 0.000 0.337 327 G HA3 -0.379 3.581 3.960 0.001 0.000 0.337 327 G C 0.625 175.618 174.900 0.156 0.000 1.286 327 G CA 0.907 46.112 45.100 0.175 0.000 1.000 327 G HN 0.676 nan 8.290 nan 0.000 0.547 328 D N 0.437 120.898 120.400 0.101 0.000 2.310 328 D HA 0.026 4.666 4.640 0.001 0.000 0.212 328 D C 2.635 178.962 176.300 0.044 0.000 0.965 328 D CA 1.329 55.365 54.000 0.059 0.000 0.879 328 D CB -0.197 40.620 40.800 0.028 0.000 0.921 328 D HN 0.302 nan 8.370 nan 0.000 0.510 329 V N 0.389 120.353 119.914 0.083 0.000 2.407 329 V HA -0.167 3.953 4.120 0.001 0.000 0.245 329 V C 2.396 178.565 176.094 0.125 0.000 1.041 329 V CA 1.101 63.451 62.300 0.084 0.000 1.040 329 V CB -0.666 31.200 31.823 0.073 0.000 0.671 329 V HN 0.324 nan 8.190 nan 0.000 0.455 330 H N 1.459 120.573 119.070 0.073 0.000 2.290 330 H HA -0.164 4.392 4.556 0.001 0.000 0.298 330 H C 2.359 177.814 175.328 0.212 0.000 1.087 330 H CA 2.184 58.302 56.048 0.117 0.000 1.291 330 H CB 0.105 29.915 29.762 0.080 0.000 1.369 330 H HN 0.358 nan 8.280 nan 0.000 0.492 331 K N 0.229 120.671 120.400 0.070 0.000 2.044 331 K HA -0.194 4.126 4.320 0.001 0.000 0.210 331 K C 2.334 178.977 176.600 0.070 0.000 1.049 331 K CA 1.721 58.044 56.287 0.059 0.000 0.927 331 K CB -0.120 32.422 32.500 0.071 0.000 0.713 331 K HN 0.476 nan 8.250 nan 0.000 0.443 332 E N -0.291 119.884 120.200 -0.042 0.000 2.076 332 E HA -0.134 4.216 4.350 0.001 0.000 0.190 332 E C 1.375 177.869 176.600 -0.177 0.000 0.979 332 E CA 0.834 57.114 56.400 -0.200 0.000 0.807 332 E CB 0.284 29.721 29.700 -0.439 0.000 0.761 332 E HN 0.377 nan 8.360 nan 0.000 0.454 333 H N -1.093 118.056 119.070 0.131 0.000 2.755 333 H HA -0.006 4.550 4.556 0.001 0.000 0.273 333 H C 1.497 176.997 175.328 0.286 0.000 1.055 333 H CA 0.269 56.433 56.048 0.192 0.000 1.191 333 H CB -0.211 29.707 29.762 0.260 0.000 1.536 333 H HN 0.454 nan 8.280 nan 0.000 0.529 334 W N 2.382 123.737 121.300 0.092 0.000 2.364 334 W HA -0.103 4.557 4.660 0.000 0.000 0.281 334 W C 0.431 177.064 176.519 0.190 0.000 1.219 334 W CA 0.539 57.950 57.345 0.111 0.000 1.220 334 W CB -0.499 28.790 29.460 -0.285 0.000 1.127 334 W HN 0.036 nan 8.180 nan 0.000 0.556 335 K N 0.957 121.090 120.400 -0.446 0.000 2.404 335 K HA -0.002 4.318 4.320 0.001 0.000 0.194 335 K C 1.161 177.638 176.600 -0.205 0.000 1.023 335 K CA 0.587 56.556 56.287 -0.531 0.000 1.094 335 K CB 0.069 32.121 32.500 -0.746 0.000 0.841 335 K HN -0.020 nan 8.250 nan 0.000 0.523 336 T N 0.887 115.411 114.554 -0.050 0.000 2.940 336 T HA -0.035 4.315 4.350 0.001 0.000 0.309 336 T C 0.023 174.611 174.700 -0.187 0.000 1.056 336 T CA -0.623 61.423 62.100 -0.091 0.000 1.137 336 T CB 0.409 69.251 68.868 -0.044 0.000 0.976 336 T HN -0.023 nan 8.240 nan 0.000 0.547 337 D N 3.045 123.339 120.400 -0.177 0.000 2.472 337 D HA 0.049 4.689 4.640 0.001 0.000 0.237 337 D C 0.562 176.717 176.300 -0.241 0.000 1.141 337 D CA 0.128 54.023 54.000 -0.175 0.000 0.875 337 D CB 0.456 41.175 40.800 -0.134 0.000 1.192 337 D HN 0.581 nan 8.370 nan 0.000 0.450 338 Q N 0.753 120.432 119.800 -0.201 0.000 2.349 338 Q HA 0.172 4.513 4.340 0.001 0.000 0.287 338 Q C 0.900 176.804 176.000 -0.160 0.000 1.044 338 Q CA 0.958 56.643 55.803 -0.197 0.000 0.918 338 Q CB 0.662 29.325 28.738 -0.124 0.000 1.242 338 Q HN 0.777 nan 8.270 nan 0.000 0.405 339 G N 2.538 111.246 108.800 -0.153 0.000 2.176 339 G HA2 -0.281 3.679 3.960 0.001 0.000 0.253 339 G HA3 -0.281 3.679 3.960 0.001 0.000 0.253 339 G C 0.238 175.059 174.900 -0.132 0.000 0.979 339 G CA 0.588 45.616 45.100 -0.119 0.000 0.641 339 G HN 0.893 nan 8.290 nan 0.000 0.530 340 T N -0.837 113.607 114.554 -0.183 0.000 2.869 340 T HA 0.571 4.921 4.350 0.001 0.000 0.295 340 T C 0.629 175.255 174.700 -0.124 0.000 0.987 340 T CA 0.255 62.259 62.100 -0.161 0.000 1.109 340 T CB 1.695 70.453 68.868 -0.183 0.000 0.932 340 T HN 1.653 nan 8.240 nan 0.000 0.518 341 V N 6.885 126.761 119.914 -0.062 0.000 2.498 341 V HA 0.670 4.791 4.120 0.001 0.000 0.279 341 V C -0.143 175.975 176.094 0.041 0.000 1.048 341 V CA -0.699 61.603 62.300 0.004 0.000 0.967 341 V CB -0.116 31.724 31.823 0.028 0.000 0.988 341 V HN 0.952 nan 8.190 nan 0.000 0.473 342 I N 4.165 124.791 120.570 0.094 0.000 2.689 342 I HA 0.940 5.110 4.170 0.001 0.000 0.299 342 I C 0.215 176.420 176.117 0.147 0.000 1.059 342 I CA -0.794 60.568 61.300 0.103 0.000 1.055 342 I CB 2.115 40.171 38.000 0.093 0.000 1.243 342 I HN 0.729 nan 8.210 nan 0.000 0.425 343 G N 4.871 113.704 108.800 0.055 0.000 2.348 343 G HA2 0.587 4.547 3.960 0.001 0.000 0.312 343 G HA3 0.587 4.547 3.960 0.001 0.000 0.312 343 G C -1.403 173.379 174.900 -0.197 0.000 1.126 343 G CA -0.494 44.465 45.100 -0.235 0.000 0.865 343 G HN 0.635 nan 8.290 nan 0.000 0.474 344 L N 2.446 123.508 121.223 -0.268 0.000 2.381 344 L HA 0.732 5.073 4.340 0.001 0.000 0.274 344 L C -1.302 175.360 176.870 -0.347 0.000 0.988 344 L CA -0.759 53.970 54.840 -0.185 0.000 0.824 344 L CB 1.778 43.815 42.059 -0.037 0.000 1.263 344 L HN 0.344 nan 8.230 nan 0.000 0.410 345 L N 5.678 126.635 121.223 -0.442 0.000 2.356 345 L HA 0.594 4.935 4.340 0.001 0.000 0.277 345 L C 0.334 176.666 176.870 -0.897 0.000 0.996 345 L CA -0.413 54.017 54.840 -0.684 0.000 0.822 345 L CB 1.564 43.366 42.059 -0.428 0.000 1.256 345 L HN 0.663 nan 8.230 nan 0.000 0.413 346 N N 0.895 118.538 118.700 -1.762 0.000 2.735 346 N HA -0.188 4.553 4.740 0.001 0.000 0.248 346 N C 0.014 175.251 175.510 -0.454 0.000 1.083 346 N CA 0.988 53.327 53.050 -1.185 0.000 0.703 346 N CB -0.608 37.507 38.487 -0.619 0.000 1.005 346 N HN 0.820 nan 8.380 nan 0.000 0.550 347 A N 0.299 122.924 122.820 -0.325 0.000 2.366 347 A HA 0.422 4.742 4.320 0.001 0.000 0.249 347 A C 0.523 178.216 177.584 0.181 0.000 1.084 347 A CA -0.086 51.958 52.037 0.013 0.000 0.794 347 A CB 0.299 19.357 19.000 0.095 0.000 1.034 347 A HN 0.405 nan 8.150 nan 0.000 0.491 348 N N 1.410 120.169 118.700 0.097 0.000 2.422 348 N HA 0.454 5.194 4.740 0.001 0.000 0.266 348 N C -2.885 172.670 175.510 0.076 0.000 1.007 348 N CA -1.149 51.957 53.050 0.094 0.000 0.941 348 N CB 1.196 39.717 38.487 0.056 0.000 1.115 348 N HN 0.369 nan 8.380 nan 0.000 0.492 349 P HA 0.047 nan 4.420 nan 0.000 0.269 349 P C -0.665 176.630 177.300 -0.007 0.000 1.209 349 P CA 0.240 63.359 63.100 0.033 0.000 0.776 349 P CB 0.655 32.368 31.700 0.021 0.000 0.876 350 M N 1.934 121.508 119.600 -0.044 0.000 2.537 350 M HA 0.313 4.793 4.480 0.001 0.000 0.324 350 M C 0.794 177.049 176.300 -0.074 0.000 1.187 350 M CA -1.013 54.231 55.300 -0.093 0.000 0.993 350 M CB 1.249 33.721 32.600 -0.213 0.000 1.666 350 M HN 0.245 nan 8.290 nan 0.000 0.461 351 K N 1.724 122.078 120.400 -0.076 0.000 2.469 351 K HA 0.300 4.620 4.320 0.001 0.000 0.274 351 K C -2.668 173.896 176.600 -0.060 0.000 0.983 351 K CA -0.797 55.455 56.287 -0.058 0.000 0.974 351 K CB -0.238 32.229 32.500 -0.055 0.000 0.913 351 K HN 0.361 nan 8.250 nan 0.000 0.493 352 P HA 0.337 nan 4.420 nan 0.000 0.284 352 P C -0.973 176.318 177.300 -0.017 0.000 1.287 352 P CA -0.738 62.349 63.100 -0.023 0.000 0.824 352 P CB 0.846 32.541 31.700 -0.009 0.000 1.180 353 K N 0.002 120.402 120.400 -0.000 0.000 2.179 353 K HA 0.123 4.443 4.320 0.001 0.000 0.238 353 K C 1.437 178.042 176.600 0.008 0.000 1.033 353 K CA -0.122 56.170 56.287 0.008 0.000 0.926 353 K CB 0.274 32.788 32.500 0.025 0.000 1.151 353 K HN 0.397 nan 8.250 nan 0.000 0.492 354 E N -0.470 119.735 120.200 0.009 0.000 2.478 354 E HA 0.076 4.427 4.350 0.001 0.000 0.194 354 E C 0.023 176.632 176.600 0.014 0.000 1.045 354 E CA 0.175 56.581 56.400 0.009 0.000 0.868 354 E CB 0.153 29.857 29.700 0.007 0.000 0.885 354 E HN 0.505 nan 8.360 nan 0.000 0.505 355 G N 1.596 110.408 108.800 0.019 0.000 2.655 355 G HA2 0.452 4.413 3.960 0.001 0.000 0.334 355 G HA3 0.452 4.413 3.960 0.001 0.000 0.334 355 G C -0.235 174.682 174.900 0.029 0.000 1.099 355 G CA -0.005 45.109 45.100 0.023 0.000 1.075 355 G HN 0.173 nan 8.290 nan 0.000 0.463 356 T N -1.361 113.208 114.554 0.026 0.000 2.564 356 T HA 0.374 4.725 4.350 0.001 0.000 0.265 356 T C -0.794 173.924 174.700 0.030 0.000 0.908 356 T CA -0.640 61.479 62.100 0.032 0.000 1.166 356 T CB 1.380 70.265 68.868 0.028 0.000 1.497 356 T HN 0.012 nan 8.240 nan 0.000 0.484 357 D N 2.038 122.458 120.400 0.033 0.000 2.896 357 D HA 0.171 4.811 4.640 0.001 0.000 0.240 357 D C -0.056 176.273 176.300 0.048 0.000 1.193 357 D CA -0.019 54.002 54.000 0.035 0.000 0.983 357 D CB -0.029 40.788 40.800 0.028 0.000 1.074 357 D HN 0.530 nan 8.370 nan 0.000 0.496 358 E N 1.108 121.342 120.200 0.056 0.000 2.383 358 E HA 0.023 4.374 4.350 0.001 0.000 0.257 358 E C -0.394 176.255 176.600 0.082 0.000 1.079 358 E CA -0.254 56.193 56.400 0.078 0.000 0.934 358 E CB 0.659 30.410 29.700 0.085 0.000 0.978 358 E HN -0.078 nan 8.360 nan 0.000 0.462 359 V N 5.727 125.693 119.914 0.088 0.000 2.470 359 V HA 0.035 4.155 4.120 0.001 0.000 0.276 359 V C 0.162 176.323 176.094 0.110 0.000 1.040 359 V CA -0.445 61.901 62.300 0.077 0.000 1.008 359 V CB 0.348 32.210 31.823 0.065 0.000 0.990 359 V HN 0.749 nan 8.190 nan 0.000 0.477 360 C N 6.643 125.998 119.300 0.091 0.000 2.455 360 C HA 0.846 5.306 4.460 0.001 0.000 0.320 360 C C -0.189 174.845 174.990 0.074 0.000 1.226 360 C CA -0.792 58.302 59.018 0.127 0.000 1.569 360 C CB 0.826 28.609 27.740 0.072 0.000 2.200 360 C HN 0.733 nan 8.230 nan 0.000 0.491 361 L N 2.604 123.901 121.223 0.124 0.000 2.350 361 L HA 0.792 5.132 4.340 0.001 0.000 0.260 361 L C 0.199 177.093 176.870 0.040 0.000 1.015 361 L CA 0.031 54.918 54.840 0.079 0.000 0.821 361 L CB 2.136 44.278 42.059 0.137 0.000 1.370 361 L HN 0.792 nan 8.230 nan 0.000 0.416 362 S N 0.286 115.958 115.700 -0.048 0.000 2.600 362 S HA 0.980 5.450 4.470 0.001 0.000 0.300 362 S C -0.834 173.670 174.600 -0.160 0.000 1.087 362 S CA -0.666 57.404 58.200 -0.216 0.000 0.965 362 S CB 2.077 65.041 63.200 -0.392 0.000 1.089 362 S HN 0.748 nan 8.310 nan 0.000 0.496 363 V N -0.540 119.224 119.914 -0.250 0.000 2.808 363 V HA 0.699 4.819 4.120 0.001 0.000 0.308 363 V C -0.827 175.222 176.094 -0.076 0.000 1.099 363 V CA -0.731 61.495 62.300 -0.122 0.000 0.920 363 V CB 1.636 33.394 31.823 -0.109 0.000 1.014 363 V HN 1.029 nan 8.190 nan 0.000 0.425 364 D N 1.279 121.699 120.400 0.034 0.000 2.474 364 D HA 0.115 4.755 4.640 0.001 0.000 0.213 364 D C 0.454 176.789 176.300 0.058 0.000 1.120 364 D CA 0.225 54.286 54.000 0.102 0.000 0.836 364 D CB 0.147 41.047 40.800 0.166 0.000 1.019 364 D HN 0.677 nan 8.370 nan 0.000 0.507 365 N N 0.724 119.437 118.700 0.023 0.000 2.444 365 N HA 0.176 4.917 4.740 0.001 0.000 0.262 365 N C -1.967 173.554 175.510 0.019 0.000 0.974 365 N CA -1.932 51.126 53.050 0.013 0.000 0.933 365 N CB 1.940 40.423 38.487 -0.007 0.000 1.137 365 N HN -0.290 nan 8.380 nan 0.000 0.498 366 P HA -0.106 nan 4.420 nan 0.000 0.225 366 P C 0.789 178.145 177.300 0.092 0.000 1.148 366 P CA 0.885 64.035 63.100 0.085 0.000 0.779 366 P CB 0.264 31.980 31.700 0.027 0.000 0.780 367 Q N -0.339 119.480 119.800 0.031 0.000 2.488 367 Q HA -0.024 4.316 4.340 0.001 0.000 0.211 367 Q C 1.437 177.417 176.000 -0.034 0.000 0.967 367 Q CA 0.904 56.710 55.803 0.006 0.000 0.926 367 Q CB -0.240 28.489 28.738 -0.014 0.000 0.992 367 Q HN 0.434 nan 8.270 nan 0.000 0.506 368 K N 0.059 120.432 120.400 -0.045 0.000 2.426 368 K HA 0.118 4.438 4.320 0.001 0.000 0.193 368 K C 0.021 176.564 176.600 -0.095 0.000 1.028 368 K CA 0.123 56.345 56.287 -0.108 0.000 1.047 368 K CB 0.870 33.292 32.500 -0.130 0.000 0.821 368 K HN -0.105 nan 8.250 nan 0.000 0.513 369 V N 2.528 122.426 119.914 -0.027 0.000 2.378 369 V HA 0.222 4.342 4.120 0.001 0.000 0.288 369 V C -0.670 175.404 176.094 -0.033 0.000 1.016 369 V CA -0.736 61.548 62.300 -0.028 0.000 0.840 369 V CB 1.976 33.791 31.823 -0.015 0.000 0.994 369 V HN 0.157 nan 8.190 nan 0.000 0.431 370 L N 6.646 127.845 121.223 -0.040 0.000 2.295 370 L HA 0.533 4.873 4.340 0.001 0.000 0.281 370 L C -0.658 176.209 176.870 -0.005 0.000 1.018 370 L CA -0.414 54.416 54.840 -0.016 0.000 0.841 370 L CB 1.299 43.354 42.059 -0.008 0.000 1.218 370 L HN 0.549 nan 8.230 nan 0.000 0.424 371 L N 5.892 127.098 121.223 -0.030 0.000 2.313 371 L HA 0.211 4.552 4.340 0.001 0.000 0.282 371 L C 0.930 177.806 176.870 0.010 0.000 1.092 371 L CA 0.079 54.899 54.840 -0.032 0.000 0.831 371 L CB 1.471 43.492 42.059 -0.063 0.000 1.159 371 L HN 0.781 nan 8.230 nan 0.000 0.442 372 M N 2.065 121.678 119.600 0.023 0.000 2.514 372 M HA 0.275 4.756 4.480 0.001 0.000 0.258 372 M C 0.812 177.121 176.300 0.015 0.000 1.159 372 M CA 0.276 55.601 55.300 0.042 0.000 1.116 372 M CB 0.761 33.412 32.600 0.086 0.000 1.333 372 M HN 0.852 nan 8.290 nan 0.000 0.487 373 G N -0.257 108.537 108.800 -0.011 0.000 2.325 373 G HA2 0.193 4.154 3.960 0.001 0.000 0.285 373 G HA3 0.193 4.154 3.960 0.001 0.000 0.285 373 G C -2.087 172.779 174.900 -0.057 0.000 1.303 373 G CA -0.589 44.493 45.100 -0.029 0.000 0.970 373 G HN 0.211 nan 8.290 nan 0.000 0.490 374 D N -0.548 119.806 120.400 -0.077 0.000 2.193 374 D HA 0.870 5.510 4.640 0.001 0.000 0.244 374 D C 0.551 176.777 176.300 -0.123 0.000 1.064 374 D CA 0.508 54.447 54.000 -0.102 0.000 0.845 374 D CB 1.546 42.281 40.800 -0.109 0.000 1.148 374 D HN 1.889 nan 8.370 nan 0.000 0.464 375 A N 1.866 124.622 122.820 -0.108 0.000 2.545 375 A HA 0.430 4.751 4.320 0.001 0.000 0.297 375 A C 1.904 179.405 177.584 -0.139 0.000 1.340 375 A CA 0.306 52.279 52.037 -0.107 0.000 1.016 375 A CB -0.648 18.308 19.000 -0.074 0.000 1.122 375 A HN 1.570 nan 8.150 nan 0.000 0.537 376 V N -0.074 119.717 119.914 -0.204 0.000 2.490 376 V HA -0.134 3.986 4.120 0.001 0.000 0.250 376 V C 0.921 176.931 176.094 -0.139 0.000 1.061 376 V CA 2.217 64.369 62.300 -0.247 0.000 1.064 376 V CB -0.470 31.073 31.823 -0.468 0.000 0.670 376 V HN 0.659 nan 8.190 nan 0.000 0.461 377 D N 0.458 120.798 120.400 -0.101 0.000 2.342 377 D HA 0.236 4.876 4.640 0.001 0.000 0.221 377 D C 0.563 176.833 176.300 -0.049 0.000 1.101 377 D CA -0.157 53.806 54.000 -0.061 0.000 0.837 377 D CB 0.535 41.308 40.800 -0.044 0.000 0.938 377 D HN 0.465 nan 8.370 nan 0.000 0.508 378 L N 1.365 122.555 121.223 -0.055 0.000 2.500 378 L HA 0.409 4.749 4.340 0.001 0.000 0.272 378 L C 0.504 177.354 176.870 -0.034 0.000 1.149 378 L CA 0.592 55.408 54.840 -0.039 0.000 0.897 378 L CB 0.432 42.465 42.059 -0.044 0.000 1.178 378 L HN 0.015 nan 8.230 nan 0.000 0.473 379 G N 2.866 111.653 108.800 -0.021 0.000 2.815 379 G HA2 0.615 4.575 3.960 0.001 0.000 0.305 379 G HA3 0.615 4.575 3.960 0.001 0.000 0.305 379 G C -1.329 173.568 174.900 -0.004 0.000 1.277 379 G CA -0.413 44.675 45.100 -0.020 0.000 0.795 379 G HN 0.483 nan 8.290 nan 0.000 0.528 380 T N -0.526 114.023 114.554 -0.009 0.000 2.876 380 T HA 0.406 4.757 4.350 0.001 0.000 0.289 380 T C -0.136 174.561 174.700 -0.005 0.000 1.014 380 T CA -0.229 61.876 62.100 0.009 0.000 0.986 380 T CB 1.529 70.404 68.868 0.011 0.000 1.021 380 T HN 0.870 nan 8.240 nan 0.000 0.458 381 C N 3.815 123.136 119.300 0.034 0.000 2.563 381 C HA 0.100 4.560 4.460 0.001 0.000 0.411 381 C C 1.781 176.757 174.990 -0.024 0.000 1.386 381 C CA 0.098 59.138 59.018 0.036 0.000 1.703 381 C CB -0.827 27.026 27.740 0.188 0.000 2.596 381 C HN 1.047 nan 8.230 nan 0.000 0.605 382 K N 4.509 124.816 120.400 -0.155 0.000 2.374 382 K HA 0.325 4.646 4.320 0.001 0.000 0.196 382 K C 0.578 177.162 176.600 -0.028 0.000 1.023 382 K CA 0.328 56.533 56.287 -0.136 0.000 1.103 382 K CB 0.032 32.396 32.500 -0.225 0.000 0.848 382 K HN 0.693 nan 8.250 nan 0.000 0.528 383 A N 2.391 125.261 122.820 0.083 0.000 2.540 383 A HA 0.052 4.372 4.320 0.001 0.000 0.239 383 A C -0.328 177.198 177.584 -0.095 0.000 1.061 383 A CA -0.177 51.883 52.037 0.039 0.000 0.758 383 A CB 0.029 18.853 19.000 -0.292 0.000 0.991 383 A HN 0.496 nan 8.150 nan 0.000 0.502 384 R N 2.152 122.604 120.500 -0.080 0.000 2.265 384 R HA 0.265 4.605 4.340 0.001 0.000 0.314 384 R C 0.045 176.277 176.300 -0.114 0.000 1.053 384 R CA -0.350 55.708 56.100 -0.071 0.000 0.931 384 R CB 0.538 30.820 30.300 -0.030 0.000 1.024 384 R HN 0.802 nan 8.270 nan 0.000 0.457 385 K N 2.824 123.181 120.400 -0.072 0.000 2.136 385 K HA 0.019 4.340 4.320 0.001 0.000 0.237 385 K C 1.007 177.611 176.600 0.007 0.000 1.048 385 K CA -0.464 55.814 56.287 -0.014 0.000 0.880 385 K CB 0.398 32.935 32.500 0.061 0.000 1.105 385 K HN 0.460 nan 8.250 nan 0.000 0.507 386 K N 0.258 120.681 120.400 0.037 0.000 2.218 386 K HA -0.192 4.128 4.320 0.001 0.000 0.205 386 K C 0.937 177.545 176.600 0.012 0.000 1.046 386 K CA 1.289 57.591 56.287 0.024 0.000 0.933 386 K CB -0.454 32.064 32.500 0.030 0.000 0.728 386 K HN 0.365 nan 8.250 nan 0.000 0.454 387 N N 0.043 118.750 118.700 0.012 0.000 2.418 387 N HA 0.171 4.911 4.740 0.001 0.000 0.283 387 N C 1.135 176.646 175.510 0.002 0.000 1.267 387 N CA 0.156 53.210 53.050 0.006 0.000 0.975 387 N CB 0.708 39.199 38.487 0.006 0.000 1.167 387 N HN 0.101 nan 8.380 nan 0.000 0.581 388 G N -0.800 108.001 108.800 0.001 0.000 2.679 388 G HA2 -0.080 3.880 3.960 0.001 0.000 0.212 388 G HA3 -0.080 3.880 3.960 0.001 0.000 0.212 388 G C -0.276 174.623 174.900 -0.002 0.000 1.137 388 G CA 0.191 45.290 45.100 -0.001 0.000 0.787 388 G HN 0.567 nan 8.290 nan 0.000 0.534 389 D N 1.404 121.805 120.400 0.001 0.000 2.390 389 D HA 0.291 4.932 4.640 0.001 0.000 0.249 389 D C -2.245 174.056 176.300 0.002 0.000 1.144 389 D CA -1.453 52.550 54.000 0.003 0.000 0.880 389 D CB 1.219 42.023 40.800 0.007 0.000 1.182 389 D HN 0.060 nan 8.370 nan 0.000 0.451 390 P HA -0.022 nan 4.420 nan 0.000 0.269 390 P C 0.078 177.391 177.300 0.022 0.000 1.215 390 P CA -0.501 62.601 63.100 0.003 0.000 0.780 390 P CB 0.559 32.261 31.700 0.003 0.000 0.898 391 C N 2.469 121.790 119.300 0.035 0.000 2.652 391 C HA 0.224 4.684 4.460 0.001 0.000 0.412 391 C C 1.880 176.916 174.990 0.077 0.000 1.294 391 C CA 0.886 59.964 59.018 0.099 0.000 2.127 391 C CB -0.730 27.121 27.740 0.185 0.000 2.691 391 C HN 0.783 nan 8.230 nan 0.000 0.615 392 T N 1.084 115.686 114.554 0.080 0.000 3.003 392 T HA 0.142 4.493 4.350 0.001 0.000 0.261 392 T C 0.398 175.145 174.700 0.078 0.000 1.003 392 T CA -0.098 62.038 62.100 0.060 0.000 0.917 392 T CB -0.083 68.809 68.868 0.040 0.000 1.084 392 T HN 0.769 nan 8.240 nan 0.000 0.522 393 Q N 1.724 121.590 119.800 0.110 0.000 2.304 393 Q HA 0.081 4.422 4.340 0.001 0.000 0.315 393 Q C -0.009 176.060 176.000 0.115 0.000 1.075 393 Q CA 0.312 56.195 55.803 0.135 0.000 0.988 393 Q CB 0.402 29.253 28.738 0.188 0.000 1.146 393 Q HN 0.579 nan 8.270 nan 0.000 0.383 394 M N 3.328 122.997 119.600 0.116 0.000 2.238 394 M HA 0.197 4.677 4.480 0.001 0.000 0.347 394 M C -0.426 175.915 176.300 0.069 0.000 1.173 394 M CA -0.267 55.085 55.300 0.087 0.000 1.147 394 M CB 0.518 33.183 32.600 0.107 0.000 1.547 394 M HN 0.445 nan 8.290 nan 0.000 0.455 395 V N 2.347 122.285 119.914 0.039 0.000 3.001 395 V HA 0.571 4.691 4.120 0.001 0.000 0.314 395 V C -0.754 175.341 176.094 0.002 0.000 1.099 395 V CA -1.156 61.159 62.300 0.024 0.000 0.989 395 V CB 1.844 33.676 31.823 0.017 0.000 1.040 395 V HN 0.905 nan 8.190 nan 0.000 0.434 396 N N 1.885 120.582 118.700 -0.003 0.000 2.437 396 N HA 0.357 5.097 4.740 0.001 0.000 0.243 396 N C 0.671 176.171 175.510 -0.016 0.000 1.041 396 N CA -0.290 52.752 53.050 -0.014 0.000 0.940 396 N CB 0.936 39.414 38.487 -0.015 0.000 1.133 396 N HN 0.845 nan 8.380 nan 0.000 0.506 397 L N 2.787 123.995 121.223 -0.025 0.000 2.187 397 L HA -0.142 4.199 4.340 0.001 0.000 0.213 397 L C 1.673 178.530 176.870 -0.021 0.000 1.100 397 L CA 0.841 55.663 54.840 -0.031 0.000 0.765 397 L CB -0.254 41.783 42.059 -0.036 0.000 0.904 397 L HN 0.504 nan 8.230 nan 0.000 0.437 398 N N -0.818 117.873 118.700 -0.015 0.000 2.463 398 N HA -0.118 4.622 4.740 0.001 0.000 0.181 398 N C 1.189 176.696 175.510 -0.005 0.000 1.078 398 N CA 0.686 53.731 53.050 -0.008 0.000 0.902 398 N CB 0.235 38.718 38.487 -0.006 0.000 0.970 398 N HN 0.214 nan 8.380 nan 0.000 0.451 399 D N -1.457 118.941 120.400 -0.004 0.000 2.463 399 D HA 0.182 4.823 4.640 0.001 0.000 0.237 399 D C -0.369 175.940 176.300 0.015 0.000 1.013 399 D CA 0.381 54.382 54.000 0.002 0.000 0.910 399 D CB 0.481 41.280 40.800 -0.001 0.000 1.080 399 D HN 0.070 nan 8.370 nan 0.000 0.498 400 C N 0.669 119.979 119.300 0.016 0.000 3.094 400 C HA 0.144 4.605 4.460 0.001 0.000 0.414 400 C C 0.444 175.440 174.990 0.010 0.000 0.993 400 C CA -0.563 58.480 59.018 0.040 0.000 1.217 400 C CB 0.803 28.585 27.740 0.071 0.000 1.603 400 C HN 0.146 nan 8.230 nan 0.000 0.564 401 E N 1.848 122.023 120.200 -0.040 0.000 2.482 401 E HA 0.021 4.372 4.350 0.001 0.000 0.196 401 E C -0.775 175.639 176.600 -0.310 0.000 1.047 401 E CA 0.875 57.160 56.400 -0.192 0.000 0.869 401 E CB 0.290 29.807 29.700 -0.304 0.000 0.836 401 E HN 0.640 nan 8.360 nan 0.000 0.520 402 Y N 0.026 120.358 120.300 0.052 0.000 2.429 402 Y HA 0.186 4.737 4.550 0.001 0.000 0.342 402 Y C 0.740 176.698 175.900 0.096 0.000 1.004 402 Y CA -1.840 56.314 58.100 0.090 0.000 1.075 402 Y CB 0.754 39.273 38.460 0.099 0.000 1.214 402 Y HN 0.040 nan 8.280 nan 0.000 0.455 403 C N 0.687 120.176 119.300 0.316 0.000 2.713 403 C HA 0.124 4.584 4.460 0.001 0.000 0.330 403 C C 1.575 176.652 174.990 0.145 0.000 1.416 403 C CA -0.379 58.765 59.018 0.210 0.000 2.351 403 C CB 0.183 28.072 27.740 0.248 0.000 2.388 403 C HN 0.992 nan 8.230 nan 0.000 0.729 404 Q N -0.954 118.856 119.800 0.017 0.000 2.297 404 Q HA -0.068 4.272 4.340 0.001 0.000 0.204 404 Q C 1.617 177.487 176.000 -0.217 0.000 0.962 404 Q CA 1.662 57.394 55.803 -0.118 0.000 0.879 404 Q CB -0.189 28.427 28.738 -0.203 0.000 0.947 404 Q HN 0.905 nan 8.270 nan 0.000 0.462 405 Y N -1.003 119.238 120.300 -0.099 0.000 2.293 405 Y HA -0.146 4.404 4.550 0.001 0.000 0.291 405 Y C 1.394 177.149 175.900 -0.241 0.000 1.137 405 Y CA 1.264 59.221 58.100 -0.238 0.000 1.202 405 Y CB 0.038 38.233 38.460 -0.441 0.000 0.990 405 Y HN 0.253 nan 8.280 nan 0.000 0.537 406 H N -2.251 116.923 119.070 0.174 0.000 2.827 406 H HA 0.215 4.771 4.556 0.001 0.000 0.269 406 H C 0.330 175.601 175.328 -0.094 0.000 1.031 406 H CA -0.290 55.798 56.048 0.068 0.000 1.202 406 H CB 0.590 30.447 29.762 0.159 0.000 1.511 406 H HN -0.052 nan 8.280 nan 0.000 0.517 407 V N 2.358 122.320 119.914 0.080 0.000 2.872 407 V HA -0.048 4.072 4.120 0.001 0.000 0.307 407 V C 0.090 176.133 176.094 -0.084 0.000 1.072 407 V CA -0.034 62.268 62.300 0.003 0.000 1.148 407 V CB 0.974 32.840 31.823 0.071 0.000 0.954 407 V HN 0.336 nan 8.190 nan 0.000 0.490 408 Q N 0.000 119.725 119.800 -0.124 0.000 2.315 408 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 408 Q CA 0.000 55.729 55.803 -0.124 0.000 1.022 408 Q CB 0.000 28.643 28.738 -0.158 0.000 1.108 408 Q HN 0.000 nan 8.270 nan 0.000 0.481