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 2fxt_1_A DATA FIRST_RESID 234 DATA SEQUENCE SIQSLKNKLW DESENPLIVV MRKITNKVGG FFAETESSRV YSQFKLMDPT DATA SEQUENCE FSNESFTRHL REYIVPEILE AYVKGDVKVL KKWFSEAPFN VYAAQQKIFK DATA SEQUENCE EQDVYADGRI LDIRGVEIVS AKLLAPQDIP VLVVGCRAQE INLYRKKKTG DATA SEQUENCE EIAAGDEANI LMSSYAMVFT RDPEQIDDDE TEGWKILEFV RG 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 234 S HA 0.000 nan 4.470 nan 0.000 0.327 234 S C 0.000 174.608 174.600 0.013 0.000 1.055 234 S CA 0.000 58.205 58.200 0.009 0.000 1.107 234 S CB 0.000 63.205 63.200 0.008 0.000 0.593 235 I N 2.271 122.850 120.570 0.015 0.000 3.102 235 I HA 0.026 4.196 4.170 -0.000 0.000 0.278 235 I C 2.028 178.160 176.117 0.026 0.000 1.316 235 I CA 1.676 62.989 61.300 0.021 0.000 1.425 235 I CB -0.577 37.435 38.000 0.021 0.000 1.073 235 I HN 0.482 nan 8.210 nan 0.000 0.503 236 Q N 2.066 121.876 119.800 0.018 0.000 2.245 236 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 236 Q C 2.212 178.222 176.000 0.017 0.000 0.955 236 Q CA 1.571 57.382 55.803 0.013 0.000 0.870 236 Q CB 0.124 28.863 28.738 0.002 0.000 0.945 236 Q HN 0.696 nan 8.270 nan 0.000 0.461 237 S N -0.849 114.864 115.700 0.021 0.000 2.492 237 S HA 0.081 4.551 4.470 -0.000 0.000 0.218 237 S C 1.822 176.446 174.600 0.041 0.000 1.016 237 S CA -0.170 58.044 58.200 0.025 0.000 0.916 237 S CB -0.156 63.054 63.200 0.016 0.000 0.791 237 S HN 0.418 nan 8.310 nan 0.000 0.513 238 L N 1.154 122.401 121.223 0.040 0.000 2.131 238 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 238 L C 2.561 179.476 176.870 0.075 0.000 1.092 238 L CA 1.379 56.245 54.840 0.044 0.000 0.759 238 L CB -0.412 41.667 42.059 0.033 0.000 0.903 238 L HN 0.348 nan 8.230 nan 0.000 0.435 239 K N -0.453 120.010 120.400 0.104 0.000 2.103 239 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 239 K C 1.864 178.632 176.600 0.281 0.000 1.052 239 K CA 0.874 57.289 56.287 0.214 0.000 0.945 239 K CB -0.206 32.409 32.500 0.192 0.000 0.722 239 K HN 0.300 nan 8.250 nan 0.000 0.443 240 N N 1.648 120.432 118.700 0.139 0.000 2.025 240 N HA -0.170 4.570 4.740 -0.000 0.000 0.194 240 N C 1.601 177.198 175.510 0.146 0.000 1.044 240 N CA 1.466 54.584 53.050 0.113 0.000 0.851 240 N CB -0.096 38.419 38.487 0.047 0.000 1.036 240 N HN 0.232 nan 8.380 nan 0.000 0.422 241 K N 1.170 121.628 120.400 0.096 0.000 1.991 241 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 241 K C 2.276 178.918 176.600 0.070 0.000 1.049 241 K CA 0.856 57.184 56.287 0.068 0.000 0.932 241 K CB -0.534 31.989 32.500 0.038 0.000 0.717 241 K HN 0.107 nan 8.250 nan 0.000 0.441 242 L N -0.340 120.918 121.223 0.059 0.000 2.051 242 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 242 L C 2.161 179.002 176.870 -0.048 0.000 1.076 242 L CA 1.591 56.415 54.840 -0.026 0.000 0.758 242 L CB -0.209 41.805 42.059 -0.074 0.000 0.890 242 L HN 0.371 nan 8.230 nan 0.000 0.433 243 W N -0.933 120.349 121.300 -0.029 0.000 2.518 243 W HA -0.119 4.541 4.660 -0.000 0.000 0.273 243 W C 1.862 178.367 176.519 -0.024 0.000 1.247 243 W CA 0.379 57.708 57.345 -0.028 0.000 1.288 243 W CB 0.039 29.485 29.460 -0.024 0.000 1.107 243 W HN 0.055 nan 8.180 nan 0.000 0.586 244 D N -0.320 120.192 120.400 0.186 0.000 2.358 244 D HA -0.034 4.605 4.640 -0.000 0.000 0.224 244 D C 1.611 177.940 176.300 0.048 0.000 1.123 244 D CA 0.367 54.428 54.000 0.103 0.000 0.833 244 D CB 0.206 41.055 40.800 0.081 0.000 0.946 244 D HN 0.072 nan 8.370 nan 0.000 0.505 245 E N 0.320 120.535 120.200 0.024 0.000 2.013 245 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 245 E C 1.553 178.143 176.600 -0.017 0.000 0.964 245 E CA 1.451 57.846 56.400 -0.008 0.000 0.854 245 E CB -0.194 29.486 29.700 -0.034 0.000 0.816 245 E HN 0.190 nan 8.360 nan 0.000 0.489 246 S N 0.026 115.705 115.700 -0.034 0.000 1.797 246 S HA -0.405 4.065 4.470 -0.000 0.000 0.222 246 S C 1.572 176.143 174.600 -0.048 0.000 0.922 246 S CA 2.403 60.580 58.200 -0.038 0.000 1.575 246 S CB -1.672 61.517 63.200 -0.019 0.000 2.104 246 S HN 0.427 nan 8.310 nan 0.000 0.544 247 E N 1.718 121.894 120.200 -0.040 0.000 2.049 247 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 247 E C 0.766 177.329 176.600 -0.061 0.000 1.007 247 E CA 1.415 57.787 56.400 -0.047 0.000 0.809 247 E CB -0.369 29.310 29.700 -0.035 0.000 0.749 247 E HN 0.729 nan 8.360 nan 0.000 0.450 248 N N 0.916 119.583 118.700 -0.054 0.000 2.508 248 N HA 0.023 4.763 4.740 -0.000 0.000 0.253 248 N C -2.098 173.369 175.510 -0.072 0.000 1.145 248 N CA -1.255 51.760 53.050 -0.058 0.000 0.973 248 N CB 0.958 39.419 38.487 -0.043 0.000 1.305 248 N HN -0.105 nan 8.380 nan 0.000 0.506 249 P HA -0.243 nan 4.420 nan 0.000 0.218 249 P C 1.537 178.783 177.300 -0.090 0.000 1.150 249 P CA 0.857 63.889 63.100 -0.113 0.000 0.841 249 P CB 0.345 31.947 31.700 -0.163 0.000 0.784 250 L N -0.098 121.084 121.223 -0.068 0.000 1.933 250 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 250 L C 2.075 178.921 176.870 -0.040 0.000 1.078 250 L CA 1.926 56.741 54.840 -0.042 0.000 0.773 250 L CB -0.944 41.102 42.059 -0.023 0.000 0.890 250 L HN -0.033 nan 8.230 nan 0.000 0.434 251 I N -0.365 120.177 120.570 -0.046 0.000 2.850 251 I HA -0.140 4.030 4.170 -0.000 0.000 0.266 251 I C 2.025 178.089 176.117 -0.089 0.000 1.257 251 I CA 1.294 62.557 61.300 -0.062 0.000 1.465 251 I CB -1.047 36.916 38.000 -0.062 0.000 1.091 251 I HN 0.183 nan 8.210 nan 0.000 0.467 252 V N 0.879 120.742 119.914 -0.084 0.000 2.407 252 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 252 V C 2.759 178.798 176.094 -0.091 0.000 1.041 252 V CA 1.559 63.802 62.300 -0.096 0.000 1.040 252 V CB -0.507 31.263 31.823 -0.088 0.000 0.671 252 V HN 0.332 nan 8.190 nan 0.000 0.455 253 V N -0.850 119.022 119.914 -0.070 0.000 2.244 253 V HA -0.263 3.857 4.120 -0.000 0.000 0.244 253 V C 2.550 178.634 176.094 -0.015 0.000 1.042 253 V CA 1.740 64.014 62.300 -0.044 0.000 1.006 253 V CB -0.760 31.044 31.823 -0.033 0.000 0.641 253 V HN 0.354 nan 8.190 nan 0.000 0.446 254 M N -0.197 119.404 119.600 0.002 0.000 2.164 254 M HA -0.313 4.167 4.480 -0.000 0.000 0.251 254 M C 2.276 178.531 176.300 -0.074 0.000 1.087 254 M CA 2.374 57.690 55.300 0.027 0.000 1.071 254 M CB -1.107 31.478 32.600 -0.024 0.000 1.347 254 M HN 0.430 nan 8.290 nan 0.000 0.399 255 R N 0.352 120.768 120.500 -0.140 0.000 2.048 255 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 255 R C 2.298 178.495 176.300 -0.171 0.000 1.163 255 R CA 1.285 57.246 56.100 -0.233 0.000 0.956 255 R CB -0.414 29.711 30.300 -0.292 0.000 0.849 255 R HN 0.158 nan 8.270 nan 0.000 0.435 256 K N 1.520 121.847 120.400 -0.122 0.000 2.184 256 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 256 K C 1.772 178.338 176.600 -0.056 0.000 1.048 256 K CA 2.464 58.700 56.287 -0.084 0.000 0.931 256 K CB -0.393 32.070 32.500 -0.061 0.000 0.718 256 K HN 0.567 nan 8.250 nan 0.000 0.465 257 I N -2.519 118.041 120.570 -0.015 0.000 2.364 257 I HA -0.032 4.138 4.170 -0.000 0.000 0.241 257 I C 2.458 178.576 176.117 0.001 0.000 1.082 257 I CA 1.159 62.476 61.300 0.028 0.000 1.401 257 I CB -1.164 36.905 38.000 0.115 0.000 1.126 257 I HN -0.077 nan 8.210 nan 0.000 0.429 258 T N 0.886 115.449 114.554 0.015 0.000 2.977 258 T HA -0.067 4.283 4.350 -0.000 0.000 0.271 258 T C 1.511 176.025 174.700 -0.309 0.000 1.105 258 T CA 1.909 63.917 62.100 -0.154 0.000 1.116 258 T CB -0.367 68.245 68.868 -0.427 0.000 0.878 258 T HN 0.416 nan 8.240 nan 0.000 0.509 259 N N -0.420 118.130 118.700 -0.250 0.000 2.594 259 N HA 0.164 4.904 4.740 -0.000 0.000 0.237 259 N C 1.543 176.965 175.510 -0.147 0.000 1.057 259 N CA 0.273 53.178 53.050 -0.241 0.000 0.883 259 N CB -0.392 37.900 38.487 -0.325 0.000 1.538 259 N HN 0.159 nan 8.380 nan 0.000 0.451 260 K N 1.431 121.762 120.400 -0.115 0.000 2.030 260 K HA -0.128 4.192 4.320 -0.000 0.000 0.222 260 K C 1.522 178.102 176.600 -0.033 0.000 1.056 260 K CA 2.076 58.329 56.287 -0.056 0.000 0.957 260 K CB -0.359 32.114 32.500 -0.045 0.000 0.727 260 K HN 0.010 nan 8.250 nan 0.000 0.452 261 V N -3.017 116.872 119.914 -0.041 0.000 3.204 261 V HA 0.315 4.435 4.120 -0.000 0.000 0.218 261 V C 1.008 177.089 176.094 -0.021 0.000 1.159 261 V CA 0.512 62.806 62.300 -0.011 0.000 1.282 261 V CB 0.443 32.272 31.823 0.010 0.000 1.225 261 V HN 0.366 nan 8.190 nan 0.000 0.509 262 G N 0.468 109.244 108.800 -0.039 0.000 3.712 262 G HA2 0.579 4.539 3.960 -0.000 0.000 0.327 262 G HA3 0.579 4.539 3.960 -0.000 0.000 0.327 262 G C -0.334 174.413 174.900 -0.255 0.000 1.566 262 G CA 0.247 45.327 45.100 -0.033 0.000 0.953 262 G HN 0.614 nan 8.290 nan 0.000 0.488 263 G N 0.536 108.890 108.800 -0.744 0.000 2.487 263 G HA2 0.699 4.659 3.960 -0.000 0.000 0.314 263 G HA3 0.699 4.659 3.960 -0.000 0.000 0.314 263 G C -1.171 173.102 174.900 -1.044 0.000 1.267 263 G CA -0.719 44.028 45.100 -0.588 0.000 0.937 263 G HN 0.326 nan 8.290 nan 0.000 0.481 264 F N 0.910 121.015 119.950 0.259 0.000 2.615 264 F HA 0.464 4.991 4.527 -0.000 0.000 0.312 264 F C -0.475 175.636 175.800 0.518 0.000 1.119 264 F CA -1.131 57.020 58.000 0.252 0.000 0.979 264 F CB 1.884 40.964 39.000 0.133 0.000 1.266 264 F HN 0.364 nan 8.300 nan 0.000 0.444 265 F N 0.933 120.981 119.950 0.163 0.000 2.443 265 F HA 0.562 5.089 4.527 -0.000 0.000 0.335 265 F C 0.867 176.727 175.800 0.100 0.000 1.104 265 F CA -1.094 56.969 58.000 0.105 0.000 1.013 265 F CB 2.085 41.125 39.000 0.066 0.000 1.136 265 F HN 0.701 nan 8.300 nan 0.000 0.470 266 A N 1.821 124.780 122.820 0.231 0.000 2.251 266 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 266 A C 0.841 178.493 177.584 0.113 0.000 1.187 266 A CA 0.354 52.475 52.037 0.139 0.000 0.823 266 A CB -0.603 18.445 19.000 0.079 0.000 0.846 266 A HN 0.848 nan 8.150 nan 0.000 0.486 267 E N -1.216 119.070 120.200 0.143 0.000 2.389 267 E HA -0.207 4.142 4.350 -0.000 0.000 0.243 267 E C 0.640 177.282 176.600 0.069 0.000 1.154 267 E CA 1.196 57.660 56.400 0.106 0.000 0.723 267 E CB -2.557 27.194 29.700 0.084 0.000 1.261 267 E HN 0.553 nan 8.360 nan 0.000 0.390 268 T N 0.170 114.761 114.554 0.061 0.000 2.685 268 T HA -0.299 4.051 4.350 -0.000 0.000 0.268 268 T C 1.071 175.789 174.700 0.030 0.000 1.034 268 T CA 2.391 64.512 62.100 0.034 0.000 1.149 268 T CB -0.299 68.582 68.868 0.022 0.000 0.860 268 T HN 0.693 nan 8.240 nan 0.000 0.449 269 E N -1.271 118.952 120.200 0.039 0.000 3.293 269 E HA -0.224 4.126 4.350 -0.000 0.000 0.316 269 E C 0.628 177.231 176.600 0.004 0.000 0.881 269 E CA 0.563 56.977 56.400 0.023 0.000 1.096 269 E CB -1.535 28.173 29.700 0.013 0.000 1.543 269 E HN 0.582 nan 8.360 nan 0.000 0.406 270 S N -1.965 113.752 115.700 0.029 0.000 3.844 270 S HA -0.404 4.066 4.470 -0.000 0.000 0.256 270 S C 1.316 175.928 174.600 0.021 0.000 1.740 270 S CA 1.913 60.124 58.200 0.019 0.000 3.913 270 S CB -1.606 61.517 63.200 -0.128 0.000 0.658 270 S HN 0.440 nan 8.310 nan 0.000 0.463 271 S N 1.352 117.011 115.700 -0.068 0.000 2.414 271 S HA -0.294 4.175 4.470 -0.000 0.000 0.241 271 S C 1.805 176.435 174.600 0.050 0.000 1.079 271 S CA 1.948 60.136 58.200 -0.020 0.000 1.087 271 S CB -0.408 62.777 63.200 -0.024 0.000 0.927 271 S HN 0.375 nan 8.310 nan 0.000 0.456 272 R N 0.407 120.922 120.500 0.026 0.000 2.115 272 R HA 0.058 4.398 4.340 -0.000 0.000 0.230 272 R C 2.211 178.491 176.300 -0.033 0.000 1.111 272 R CA 0.780 56.878 56.100 -0.003 0.000 0.976 272 R CB -1.082 29.208 30.300 -0.017 0.000 0.870 272 R HN 0.396 nan 8.270 nan 0.000 0.445 273 V N 0.074 119.997 119.914 0.015 0.000 2.453 273 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 273 V C 1.887 177.911 176.094 -0.117 0.000 1.048 273 V CA 1.389 63.633 62.300 -0.093 0.000 1.049 273 V CB -0.556 31.297 31.823 0.050 0.000 0.672 273 V HN 0.140 nan 8.190 nan 0.000 0.457 274 Y N 1.419 121.677 120.300 -0.070 0.000 2.184 274 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 274 Y C 2.970 178.834 175.900 -0.060 0.000 1.129 274 Y CA 1.267 59.386 58.100 0.031 0.000 1.144 274 Y CB -1.133 37.425 38.460 0.163 0.000 0.995 274 Y HN 0.393 nan 8.280 nan 0.000 0.513 275 S N -0.298 115.479 115.700 0.129 0.000 2.400 275 S HA -0.310 4.160 4.470 -0.000 0.000 0.232 275 S C 1.968 176.533 174.600 -0.060 0.000 1.025 275 S CA 1.510 59.736 58.200 0.043 0.000 0.993 275 S CB -0.642 62.577 63.200 0.031 0.000 0.808 275 S HN 0.565 nan 8.310 nan 0.000 0.478 276 Q N 0.480 120.186 119.800 -0.156 0.000 2.050 276 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 276 Q C 1.780 177.603 176.000 -0.296 0.000 0.980 276 Q CA 1.733 57.384 55.803 -0.254 0.000 0.840 276 Q CB -0.347 28.169 28.738 -0.370 0.000 0.898 276 Q HN 0.702 nan 8.270 nan 0.000 0.424 277 F N 0.579 120.317 119.950 -0.354 0.000 2.134 277 F HA -0.240 4.286 4.527 -0.000 0.000 0.299 277 F C 2.340 177.867 175.800 -0.456 0.000 1.097 277 F CA 0.644 58.282 58.000 -0.602 0.000 1.264 277 F CB -0.036 38.178 39.000 -1.311 0.000 1.001 277 F HN 0.018 nan 8.300 nan 0.000 0.479 278 K N 0.454 120.767 120.400 -0.145 0.000 2.015 278 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 278 K C 2.071 178.668 176.600 -0.006 0.000 1.052 278 K CA 1.279 57.570 56.287 0.006 0.000 0.937 278 K CB -1.071 31.466 32.500 0.061 0.000 0.719 278 K HN 0.274 nan 8.250 nan 0.000 0.446 279 L N 0.488 121.688 121.223 -0.039 0.000 1.990 279 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 279 L C 2.702 179.543 176.870 -0.048 0.000 1.072 279 L CA 1.612 56.428 54.840 -0.040 0.000 0.755 279 L CB -0.710 41.314 42.059 -0.058 0.000 0.889 279 L HN 0.303 nan 8.230 nan 0.000 0.432 280 M N -0.536 119.020 119.600 -0.072 0.000 2.082 280 M HA -0.208 4.272 4.480 -0.000 0.000 0.258 280 M C 0.177 176.433 176.300 -0.074 0.000 1.069 280 M CA 1.782 57.031 55.300 -0.085 0.000 1.102 280 M CB 0.069 32.606 32.600 -0.105 0.000 1.336 280 M HN 0.217 nan 8.290 nan 0.000 0.404 281 D N -2.366 118.007 120.400 -0.044 0.000 2.613 281 D HA 0.247 4.887 4.640 -0.000 0.000 0.230 281 D C -2.372 173.966 176.300 0.064 0.000 1.365 281 D CA -1.667 52.329 54.000 -0.007 0.000 0.976 281 D CB 1.373 42.158 40.800 -0.026 0.000 1.415 281 D HN -0.171 nan 8.370 nan 0.000 0.589 282 P HA -0.144 nan 4.420 nan 0.000 0.215 282 P C 1.350 178.716 177.300 0.110 0.000 1.157 282 P CA 1.285 64.428 63.100 0.072 0.000 0.874 282 P CB 0.175 31.899 31.700 0.039 0.000 0.790 283 T N -1.791 112.811 114.554 0.081 0.000 3.093 283 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 283 T C 0.329 175.088 174.700 0.099 0.000 1.170 283 T CA 0.089 62.229 62.100 0.066 0.000 1.072 283 T CB -1.189 67.691 68.868 0.020 0.000 0.863 283 T HN -0.128 nan 8.240 nan 0.000 0.562 284 F N 2.871 122.832 119.950 0.018 0.000 2.495 284 F HA 0.438 4.965 4.527 -0.000 0.000 0.365 284 F C 0.369 176.217 175.800 0.080 0.000 1.090 284 F CA -0.529 57.494 58.000 0.039 0.000 1.235 284 F CB 0.508 39.524 39.000 0.027 0.000 1.119 284 F HN 0.089 nan 8.300 nan 0.000 0.562 285 S N 3.639 119.101 115.700 -0.398 0.000 2.537 285 S HA 0.236 4.706 4.470 -0.000 0.000 0.271 285 S C 0.159 174.584 174.600 -0.292 0.000 1.148 285 S CA -0.933 57.217 58.200 -0.084 0.000 0.868 285 S CB 1.313 64.520 63.200 0.013 0.000 1.115 285 S HN 0.681 nan 8.310 nan 0.000 0.461 286 N N 1.390 120.131 118.700 0.068 0.000 2.037 286 N HA -0.194 4.546 4.740 -0.000 0.000 0.196 286 N C 1.546 177.053 175.510 -0.004 0.000 1.034 286 N CA 2.372 55.494 53.050 0.120 0.000 0.861 286 N CB -0.194 38.484 38.487 0.317 0.000 1.039 286 N HN 0.676 nan 8.380 nan 0.000 0.427 287 E N 0.229 120.432 120.200 0.005 0.000 2.019 287 E HA -0.271 4.079 4.350 -0.000 0.000 0.208 287 E C 1.970 178.531 176.600 -0.064 0.000 1.030 287 E CA 1.372 57.761 56.400 -0.019 0.000 0.856 287 E CB -1.175 28.522 29.700 -0.004 0.000 0.781 287 E HN 0.391 nan 8.360 nan 0.000 0.471 288 S N 0.254 115.900 115.700 -0.090 0.000 2.426 288 S HA -0.287 4.183 4.470 -0.000 0.000 0.259 288 S C 1.954 176.515 174.600 -0.064 0.000 1.096 288 S CA 2.251 60.389 58.200 -0.105 0.000 1.219 288 S CB -0.798 62.296 63.200 -0.176 0.000 1.124 288 S HN 0.403 nan 8.310 nan 0.000 0.436 289 F N 1.010 120.718 119.950 -0.403 0.000 2.075 289 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 289 F C 2.772 178.438 175.800 -0.223 0.000 1.113 289 F CA 1.791 59.580 58.000 -0.352 0.000 1.218 289 F CB -0.747 37.918 39.000 -0.558 0.000 0.984 289 F HN 0.253 nan 8.300 nan 0.000 0.472 290 T N 0.540 114.918 114.554 -0.294 0.000 2.721 290 T HA -0.312 4.038 4.350 -0.000 0.000 0.268 290 T C 1.919 176.459 174.700 -0.267 0.000 1.038 290 T CA 1.862 63.757 62.100 -0.342 0.000 1.145 290 T CB -0.394 68.381 68.868 -0.154 0.000 0.858 290 T HN 0.300 nan 8.240 nan 0.000 0.459 291 R N -0.208 120.207 120.500 -0.142 0.000 2.070 291 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 291 R C 2.373 178.641 176.300 -0.053 0.000 1.138 291 R CA 1.776 57.830 56.100 -0.076 0.000 0.936 291 R CB -0.587 29.698 30.300 -0.024 0.000 0.839 291 R HN 0.580 nan 8.270 nan 0.000 0.429 292 H N 0.219 119.210 119.070 -0.132 0.000 2.400 292 H HA -0.196 4.360 4.556 -0.000 0.000 0.295 292 H C 2.073 177.285 175.328 -0.193 0.000 1.118 292 H CA 1.865 57.876 56.048 -0.061 0.000 1.256 292 H CB 0.039 29.844 29.762 0.071 0.000 1.365 292 H HN 0.251 nan 8.280 nan 0.000 0.502 293 L N 0.219 121.154 121.223 -0.480 0.000 1.961 293 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 293 L C 2.962 179.626 176.870 -0.344 0.000 1.072 293 L CA 1.611 56.096 54.840 -0.592 0.000 0.749 293 L CB -0.415 41.215 42.059 -0.715 0.000 0.889 293 L HN 0.254 nan 8.230 nan 0.000 0.432 294 R N 0.208 120.562 120.500 -0.242 0.000 2.189 294 R HA -0.142 4.198 4.340 -0.000 0.000 0.218 294 R C 1.806 178.039 176.300 -0.112 0.000 1.074 294 R CA 1.332 57.335 56.100 -0.161 0.000 0.991 294 R CB 0.066 30.294 30.300 -0.121 0.000 0.883 294 R HN 0.437 nan 8.270 nan 0.000 0.457 295 E N -1.533 118.624 120.200 -0.072 0.000 2.276 295 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 295 E C 0.686 177.330 176.600 0.072 0.000 0.983 295 E CA 0.632 57.035 56.400 0.004 0.000 0.861 295 E CB 0.267 29.994 29.700 0.044 0.000 0.817 295 E HN 0.378 nan 8.360 nan 0.000 0.485 296 Y N -1.518 118.700 120.300 -0.137 0.000 2.856 296 Y HA 0.233 4.783 4.550 -0.000 0.000 0.252 296 Y C 1.347 177.096 175.900 -0.252 0.000 1.145 296 Y CA -0.075 57.945 58.100 -0.133 0.000 1.204 296 Y CB 0.094 38.545 38.460 -0.015 0.000 1.403 296 Y HN -0.143 nan 8.280 nan 0.000 0.462 297 I N 0.144 120.347 120.570 -0.612 0.000 2.141 297 I HA -0.204 3.966 4.170 -0.000 0.000 0.236 297 I C 2.066 177.727 176.117 -0.760 0.000 1.071 297 I CA 1.476 62.231 61.300 -0.910 0.000 1.345 297 I CB -0.645 36.851 38.000 -0.840 0.000 1.066 297 I HN 0.094 nan 8.210 nan 0.000 0.406 298 V N 2.139 121.752 119.914 -0.501 0.000 2.220 298 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 298 V C -0.262 175.596 176.094 -0.395 0.000 1.056 298 V CA 2.467 64.536 62.300 -0.384 0.000 1.016 298 V CB -2.508 29.161 31.823 -0.258 0.000 0.639 298 V HN 0.374 nan 8.190 nan 0.000 0.446 299 P HA -0.198 nan 4.420 nan 0.000 0.221 299 P C 1.492 178.598 177.300 -0.322 0.000 1.145 299 P CA 1.571 64.508 63.100 -0.271 0.000 0.795 299 P CB 0.042 31.628 31.700 -0.189 0.000 0.775 300 E N 0.084 120.003 120.200 -0.468 0.000 2.122 300 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 300 E C 2.112 178.428 176.600 -0.473 0.000 0.977 300 E CA 0.582 56.699 56.400 -0.472 0.000 0.820 300 E CB -0.193 29.086 29.700 -0.702 0.000 0.770 300 E HN 0.317 nan 8.360 nan 0.000 0.462 301 I N -1.262 118.915 120.570 -0.656 0.000 2.406 301 I HA -0.147 4.023 4.170 -0.000 0.000 0.249 301 I C 2.103 177.892 176.117 -0.547 0.000 1.122 301 I CA 0.626 61.494 61.300 -0.720 0.000 1.431 301 I CB -0.221 37.168 38.000 -1.019 0.000 1.087 301 I HN 0.001 nan 8.210 nan 0.000 0.424 302 L N 1.176 122.144 121.223 -0.425 0.000 2.017 302 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 302 L C 2.693 179.472 176.870 -0.152 0.000 1.073 302 L CA 1.742 56.419 54.840 -0.272 0.000 0.745 302 L CB -0.804 41.054 42.059 -0.335 0.000 0.894 302 L HN 0.294 nan 8.230 nan 0.000 0.432 303 E N 0.249 120.345 120.200 -0.173 0.000 2.085 303 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 303 E C 2.272 178.824 176.600 -0.081 0.000 0.994 303 E CA 1.214 57.551 56.400 -0.106 0.000 0.801 303 E CB -0.189 29.448 29.700 -0.105 0.000 0.743 303 E HN 0.502 nan 8.360 nan 0.000 0.453 304 A N 0.646 123.379 122.820 -0.145 0.000 1.978 304 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 304 A C 1.862 179.392 177.584 -0.089 0.000 1.170 304 A CA 1.096 53.047 52.037 -0.143 0.000 0.636 304 A CB -0.662 18.183 19.000 -0.258 0.000 0.810 304 A HN 0.418 nan 8.150 nan 0.000 0.448 305 Y N -0.065 120.076 120.300 -0.265 0.000 2.117 305 Y HA -0.156 4.393 4.550 -0.000 0.000 0.277 305 Y C 2.312 178.214 175.900 0.003 0.000 1.104 305 Y CA 1.140 59.130 58.100 -0.184 0.000 1.089 305 Y CB -0.133 38.254 38.460 -0.122 0.000 0.999 305 Y HN 0.064 nan 8.280 nan 0.000 0.480 306 V N 1.448 121.417 119.914 0.091 0.000 3.025 306 V HA -0.283 3.837 4.120 -0.000 0.000 0.269 306 V C -0.032 176.069 176.094 0.012 0.000 1.159 306 V CA 1.842 64.133 62.300 -0.015 0.000 1.171 306 V CB -1.406 30.394 31.823 -0.038 0.000 0.762 306 V HN 0.332 nan 8.190 nan 0.000 0.530 307 K N -1.033 119.418 120.400 0.085 0.000 2.466 307 K HA 0.627 4.947 4.320 -0.000 0.000 0.260 307 K C 0.319 177.038 176.600 0.199 0.000 1.011 307 K CA -0.466 55.890 56.287 0.115 0.000 0.871 307 K CB 1.289 33.840 32.500 0.085 0.000 1.404 307 K HN -0.085 nan 8.250 nan 0.000 0.450 308 G N 0.938 109.874 108.800 0.227 0.000 3.102 308 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.264 308 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.264 308 G C -0.574 174.431 174.900 0.175 0.000 0.788 308 G CA 0.083 45.329 45.100 0.243 0.000 2.029 308 G HN 0.516 nan 8.290 nan 0.000 0.608 309 D N 1.883 122.370 120.400 0.145 0.000 3.139 309 D HA 0.130 4.770 4.640 -0.000 0.000 0.268 309 D C 1.920 178.253 176.300 0.055 0.000 1.322 309 D CA -0.383 53.661 54.000 0.074 0.000 0.940 309 D CB 0.788 41.600 40.800 0.021 0.000 1.050 309 D HN 0.084 nan 8.370 nan 0.000 0.503 310 V N 1.236 121.223 119.914 0.123 0.000 2.313 310 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 310 V C 2.564 178.756 176.094 0.163 0.000 1.070 310 V CA 1.970 64.358 62.300 0.147 0.000 1.057 310 V CB -0.418 31.553 31.823 0.247 0.000 0.653 310 V HN 0.407 nan 8.190 nan 0.000 0.450 311 K N -0.292 120.187 120.400 0.131 0.000 2.211 311 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 311 K C 1.848 178.497 176.600 0.080 0.000 1.047 311 K CA 1.672 58.028 56.287 0.115 0.000 0.935 311 K CB -0.063 32.483 32.500 0.077 0.000 0.728 311 K HN 0.426 nan 8.250 nan 0.000 0.452 312 V N 1.379 121.314 119.914 0.035 0.000 2.273 312 V HA -0.196 3.924 4.120 -0.000 0.000 0.242 312 V C 2.332 178.428 176.094 0.003 0.000 1.035 312 V CA 1.332 63.647 62.300 0.024 0.000 1.013 312 V CB -0.468 31.337 31.823 -0.030 0.000 0.652 312 V HN 0.276 nan 8.190 nan 0.000 0.452 313 L N 0.101 121.206 121.223 -0.197 0.000 2.079 313 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 313 L C 2.660 179.501 176.870 -0.047 0.000 1.081 313 L CA 1.487 56.031 54.840 -0.494 0.000 0.752 313 L CB -0.718 40.793 42.059 -0.914 0.000 0.896 313 L HN 0.289 nan 8.230 nan 0.000 0.433 314 K N 1.083 121.660 120.400 0.294 0.000 2.360 314 K HA -0.173 4.146 4.320 -0.000 0.000 0.201 314 K C 1.723 178.443 176.600 0.200 0.000 1.046 314 K CA 1.361 57.966 56.287 0.530 0.000 0.940 314 K CB 0.085 32.867 32.500 0.470 0.000 0.748 314 K HN 0.389 nan 8.250 nan 0.000 0.465 315 K N -1.909 118.537 120.400 0.076 0.000 2.323 315 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 315 K C 1.433 177.936 176.600 -0.162 0.000 1.043 315 K CA 0.582 56.812 56.287 -0.095 0.000 0.997 315 K CB 0.158 32.519 32.500 -0.232 0.000 0.807 315 K HN 0.135 nan 8.250 nan 0.000 0.497 316 W N -0.408 120.881 121.300 -0.018 0.000 2.915 316 W HA 0.238 4.898 4.660 -0.000 0.000 0.276 316 W C 0.174 176.798 176.519 0.175 0.000 1.215 316 W CA -0.679 56.678 57.345 0.019 0.000 1.514 316 W CB 0.373 29.738 29.460 -0.160 0.000 1.017 316 W HN -0.220 nan 8.180 nan 0.000 0.598 317 F N 1.787 121.886 119.950 0.249 0.000 2.412 317 F HA 0.281 4.808 4.527 -0.000 0.000 0.348 317 F C 1.189 177.100 175.800 0.185 0.000 1.102 317 F CA -1.499 56.610 58.000 0.182 0.000 1.196 317 F CB 0.297 39.397 39.000 0.166 0.000 1.144 317 F HN -0.380 nan 8.300 nan 0.000 0.541 318 S N 2.633 118.524 115.700 0.319 0.000 2.606 318 S HA 0.042 4.512 4.470 -0.000 0.000 0.257 318 S C 1.251 175.946 174.600 0.159 0.000 1.327 318 S CA -0.711 57.600 58.200 0.185 0.000 0.984 318 S CB 0.596 63.868 63.200 0.120 0.000 0.941 318 S HN 0.494 nan 8.310 nan 0.000 0.576 319 E N 0.835 121.091 120.200 0.092 0.000 2.204 319 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 319 E C 2.052 178.698 176.600 0.078 0.000 0.990 319 E CA 1.162 57.597 56.400 0.060 0.000 0.821 319 E CB -0.731 28.983 29.700 0.022 0.000 0.750 319 E HN 0.616 nan 8.360 nan 0.000 0.477 320 A N 2.360 125.213 122.820 0.055 0.000 1.821 320 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 320 A C -0.121 177.461 177.584 -0.003 0.000 1.214 320 A CA 1.620 53.673 52.037 0.027 0.000 0.608 320 A CB -1.666 17.339 19.000 0.009 0.000 0.862 320 A HN 0.206 nan 8.150 nan 0.000 0.448 321 P HA -0.168 nan 4.420 nan 0.000 0.218 321 P C 1.545 178.668 177.300 -0.295 0.000 1.149 321 P CA 1.236 64.132 63.100 -0.341 0.000 0.817 321 P CB -0.192 31.075 31.700 -0.721 0.000 0.785 322 F N 2.465 122.306 119.950 -0.183 0.000 2.039 322 F HA -0.147 4.380 4.527 -0.000 0.000 0.294 322 F C 2.177 178.074 175.800 0.162 0.000 1.130 322 F CA 1.758 59.853 58.000 0.159 0.000 1.189 322 F CB -1.599 37.561 39.000 0.265 0.000 0.983 322 F HN -0.156 nan 8.300 nan 0.000 0.471 323 N N 0.378 119.437 118.700 0.599 0.000 2.133 323 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 323 N C 1.625 177.286 175.510 0.250 0.000 1.012 323 N CA 2.005 55.290 53.050 0.392 0.000 0.871 323 N CB -0.477 38.115 38.487 0.176 0.000 1.011 323 N HN 0.237 nan 8.380 nan 0.000 0.435 324 V N -0.252 119.762 119.914 0.167 0.000 2.667 324 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 324 V C 1.790 177.948 176.094 0.107 0.000 1.065 324 V CA 1.462 63.819 62.300 0.095 0.000 1.083 324 V CB -0.904 30.947 31.823 0.046 0.000 0.692 324 V HN 0.363 nan 8.190 nan 0.000 0.468 325 Y N 1.879 122.177 120.300 -0.003 0.000 2.090 325 Y HA -0.133 4.417 4.550 -0.000 0.000 0.274 325 Y C 2.479 178.364 175.900 -0.025 0.000 1.110 325 Y CA 1.447 59.519 58.100 -0.047 0.000 1.092 325 Y CB -0.971 37.389 38.460 -0.168 0.000 0.992 325 Y HN 0.126 nan 8.280 nan 0.000 0.479 326 A N 0.592 123.440 122.820 0.046 0.000 2.214 326 A HA -0.236 4.083 4.320 -0.000 0.000 0.221 326 A C 2.273 179.862 177.584 0.008 0.000 1.167 326 A CA 1.963 54.046 52.037 0.077 0.000 0.670 326 A CB -1.500 17.785 19.000 0.475 0.000 0.797 326 A HN 0.671 nan 8.150 nan 0.000 0.477 327 A N -0.964 121.853 122.820 -0.005 0.000 1.872 327 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 327 A C 2.029 179.559 177.584 -0.090 0.000 1.187 327 A CA 1.484 53.511 52.037 -0.015 0.000 0.614 327 A CB -0.375 18.629 19.000 0.008 0.000 0.826 327 A HN 0.593 nan 8.150 nan 0.000 0.442 328 Q N -0.810 118.868 119.800 -0.204 0.000 2.432 328 Q HA -0.023 4.317 4.340 -0.000 0.000 0.205 328 Q C 2.060 177.809 176.000 -0.418 0.000 0.945 328 Q CA 0.539 56.140 55.803 -0.337 0.000 0.924 328 Q CB 0.105 28.557 28.738 -0.477 0.000 1.016 328 Q HN 0.534 nan 8.270 nan 0.000 0.503 329 Q N 0.903 120.485 119.800 -0.363 0.000 2.020 329 Q HA -0.076 4.263 4.340 -0.000 0.000 0.198 329 Q C 1.616 177.599 176.000 -0.027 0.000 0.974 329 Q CA 1.309 56.969 55.803 -0.238 0.000 0.829 329 Q CB -0.006 28.578 28.738 -0.257 0.000 0.894 329 Q HN 0.292 nan 8.270 nan 0.000 0.433 330 K N 0.755 121.147 120.400 -0.014 0.000 2.360 330 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 330 K C 2.122 178.758 176.600 0.061 0.000 1.046 330 K CA 1.022 57.332 56.287 0.039 0.000 0.945 330 K CB -0.210 32.313 32.500 0.039 0.000 0.750 330 K HN 0.356 nan 8.250 nan 0.000 0.464 331 I N -3.154 117.451 120.570 0.059 0.000 2.585 331 I HA -0.046 4.124 4.170 -0.000 0.000 0.254 331 I C 1.812 178.076 176.117 0.244 0.000 1.129 331 I CA 0.864 62.231 61.300 0.113 0.000 1.455 331 I CB -0.221 37.832 38.000 0.089 0.000 1.111 331 I HN -0.054 nan 8.210 nan 0.000 0.433 332 F N 1.660 121.594 119.950 -0.027 0.000 2.293 332 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 332 F C 2.332 178.138 175.800 0.011 0.000 1.086 332 F CA 0.170 58.155 58.000 -0.025 0.000 1.375 332 F CB 0.033 39.025 39.000 -0.013 0.000 1.045 332 F HN -0.009 nan 8.300 nan 0.000 0.516 333 K N 0.796 121.319 120.400 0.206 0.000 2.097 333 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 333 K C 1.613 178.265 176.600 0.087 0.000 1.050 333 K CA 1.120 57.487 56.287 0.133 0.000 0.938 333 K CB -0.562 32.001 32.500 0.104 0.000 0.718 333 K HN 0.383 nan 8.250 nan 0.000 0.442 334 E N 0.894 121.140 120.200 0.078 0.000 2.160 334 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 334 E C 1.466 178.083 176.600 0.027 0.000 0.991 334 E CA 1.014 57.443 56.400 0.049 0.000 0.810 334 E CB -0.076 29.653 29.700 0.048 0.000 0.742 334 E HN 0.400 nan 8.360 nan 0.000 0.466 335 Q N 0.468 120.276 119.800 0.013 0.000 2.322 335 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 335 Q C -0.519 175.466 176.000 -0.025 0.000 0.923 335 Q CA 0.011 55.793 55.803 -0.034 0.000 0.949 335 Q CB 0.345 29.016 28.738 -0.113 0.000 1.039 335 Q HN 0.140 nan 8.270 nan 0.000 0.496 336 D N -0.074 120.337 120.400 0.019 0.000 2.772 336 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 336 D C -0.947 175.391 176.300 0.062 0.000 1.143 336 D CA 0.608 54.635 54.000 0.045 0.000 0.700 336 D CB -1.174 39.644 40.800 0.029 0.000 1.076 336 D HN 0.083 nan 8.370 nan 0.000 0.430 337 V N 0.452 120.402 119.914 0.061 0.000 2.876 337 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 337 V C -0.188 176.029 176.094 0.205 0.000 1.085 337 V CA -1.087 61.246 62.300 0.055 0.000 0.945 337 V CB 2.206 33.948 31.823 -0.135 0.000 1.017 337 V HN 0.175 nan 8.190 nan 0.000 0.428 338 Y N 1.222 121.592 120.300 0.118 0.000 2.570 338 Y HA 0.933 5.483 4.550 -0.000 0.000 0.345 338 Y C -0.197 175.850 175.900 0.246 0.000 1.014 338 Y CA -1.567 56.641 58.100 0.181 0.000 1.063 338 Y CB 1.799 40.332 38.460 0.122 0.000 1.272 338 Y HN 0.744 nan 8.280 nan 0.000 0.477 339 A N 2.550 125.587 122.820 0.361 0.000 2.253 339 A HA 0.592 4.912 4.320 -0.000 0.000 0.316 339 A C -1.367 176.240 177.584 0.037 0.000 1.327 339 A CA -0.437 51.692 52.037 0.153 0.000 0.917 339 A CB -0.182 18.985 19.000 0.278 0.000 1.162 339 A HN 0.760 nan 8.150 nan 0.000 0.535 340 D N 0.849 121.163 120.400 -0.144 0.000 2.350 340 D HA 0.754 5.394 4.640 -0.000 0.000 0.245 340 D C 0.393 176.588 176.300 -0.176 0.000 1.036 340 D CA 0.440 54.393 54.000 -0.078 0.000 0.848 340 D CB 1.988 42.754 40.800 -0.057 0.000 1.307 340 D HN 0.786 nan 8.370 nan 0.000 0.469 341 G N 0.527 109.258 108.800 -0.116 0.000 2.619 341 G HA2 0.709 4.668 3.960 -0.000 0.000 0.305 341 G HA3 0.709 4.668 3.960 -0.000 0.000 0.305 341 G C -1.532 173.324 174.900 -0.072 0.000 1.330 341 G CA -0.762 44.257 45.100 -0.135 0.000 0.789 341 G HN 0.223 nan 8.290 nan 0.000 0.487 342 R N -0.395 120.069 120.500 -0.061 0.000 2.536 342 R HA 0.361 4.701 4.340 -0.000 0.000 0.269 342 R C -0.816 175.462 176.300 -0.037 0.000 1.113 342 R CA -0.595 55.481 56.100 -0.041 0.000 0.948 342 R CB 1.212 31.492 30.300 -0.033 0.000 1.237 342 R HN 0.954 nan 8.270 nan 0.000 0.441 343 I N 1.673 122.221 120.570 -0.036 0.000 2.566 343 I HA 0.674 4.843 4.170 -0.000 0.000 0.303 343 I C -0.874 175.225 176.117 -0.030 0.000 0.983 343 I CA -0.828 60.453 61.300 -0.030 0.000 1.235 343 I CB 1.254 39.230 38.000 -0.040 0.000 1.386 343 I HN 0.507 nan 8.210 nan 0.000 0.494 344 L N 3.638 124.848 121.223 -0.021 0.000 2.431 344 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 344 L C -0.155 176.704 176.870 -0.017 0.000 0.978 344 L CA -0.642 54.186 54.840 -0.020 0.000 0.822 344 L CB 1.540 43.589 42.059 -0.016 0.000 1.310 344 L HN 0.882 nan 8.230 nan 0.000 0.409 345 D N 2.243 122.629 120.400 -0.022 0.000 3.429 345 D HA -0.296 4.343 4.640 -0.000 0.000 0.200 345 D C 0.573 176.857 176.300 -0.027 0.000 1.351 345 D CA 2.346 56.334 54.000 -0.021 0.000 2.227 345 D CB -0.804 39.989 40.800 -0.013 0.000 1.277 345 D HN 1.071 nan 8.370 nan 0.000 0.455 346 I N -1.461 119.095 120.570 -0.024 0.000 3.672 346 I HA -0.288 3.882 4.170 -0.000 0.000 0.126 346 I C -0.066 176.032 176.117 -0.032 0.000 1.009 346 I CA 1.246 62.528 61.300 -0.030 0.000 2.742 346 I CB -0.904 37.054 38.000 -0.071 0.000 1.271 346 I HN 0.359 nan 8.210 nan 0.000 0.342 347 R N 4.586 125.077 120.500 -0.015 0.000 2.596 347 R HA 0.907 5.247 4.340 -0.000 0.000 0.267 347 R C 0.903 177.195 176.300 -0.014 0.000 1.026 347 R CA 0.450 56.539 56.100 -0.018 0.000 1.087 347 R CB 1.386 31.679 30.300 -0.012 0.000 1.132 347 R HN 1.306 nan 8.270 nan 0.000 0.531 348 G N 0.312 109.100 108.800 -0.020 0.000 2.955 348 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.230 348 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.230 348 G C -0.828 174.053 174.900 -0.032 0.000 1.587 348 G CA -0.412 44.678 45.100 -0.017 0.000 1.216 348 G HN 1.429 nan 8.290 nan 0.000 0.527 349 V N 0.912 120.803 119.914 -0.039 0.000 5.384 349 V HA -0.011 4.109 4.120 -0.000 0.000 0.326 349 V C -0.102 175.953 176.094 -0.065 0.000 0.689 349 V CA 2.273 64.533 62.300 -0.067 0.000 1.241 349 V CB -1.476 30.286 31.823 -0.102 0.000 1.471 349 V HN 1.049 nan 8.190 nan 0.000 0.451 350 E N 3.249 123.423 120.200 -0.042 0.000 2.321 350 E HA 0.662 5.012 4.350 -0.000 0.000 0.278 350 E C -0.294 176.309 176.600 0.005 0.000 0.902 350 E CA -1.064 55.323 56.400 -0.022 0.000 0.758 350 E CB 2.377 32.078 29.700 0.001 0.000 1.213 350 E HN 0.666 nan 8.360 nan 0.000 0.426 351 I N 0.184 120.772 120.570 0.029 0.000 2.352 351 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 351 I C 0.339 176.532 176.117 0.128 0.000 1.036 351 I CA -0.604 60.752 61.300 0.094 0.000 1.336 351 I CB 0.646 38.735 38.000 0.147 0.000 1.407 351 I HN 0.315 nan 8.210 nan 0.000 0.497 352 V N 3.661 123.647 119.914 0.121 0.000 3.661 352 V HA 0.104 4.224 4.120 -0.000 0.000 0.271 352 V C 0.708 176.888 176.094 0.144 0.000 1.315 352 V CA 0.482 62.851 62.300 0.115 0.000 1.072 352 V CB -0.236 31.633 31.823 0.078 0.000 0.830 352 V HN 0.943 nan 8.190 nan 0.000 0.443 353 S N 0.305 116.113 115.700 0.180 0.000 2.548 353 S HA 0.842 5.311 4.470 -0.000 0.000 0.276 353 S C -0.725 174.027 174.600 0.253 0.000 1.129 353 S CA -0.048 58.270 58.200 0.196 0.000 0.931 353 S CB 2.274 65.577 63.200 0.173 0.000 1.068 353 S HN 0.497 nan 8.310 nan 0.000 0.480 354 A N 2.822 125.808 122.820 0.277 0.000 2.815 354 A HA 0.731 5.051 4.320 -0.000 0.000 0.318 354 A C -0.544 177.156 177.584 0.194 0.000 1.186 354 A CA -0.726 51.514 52.037 0.338 0.000 0.754 354 A CB 0.295 19.718 19.000 0.704 0.000 1.151 354 A HN 0.747 nan 8.150 nan 0.000 0.452 355 K N 0.599 121.041 120.400 0.070 0.000 2.433 355 K HA 0.817 5.137 4.320 -0.000 0.000 0.252 355 K C -0.899 175.586 176.600 -0.191 0.000 1.015 355 K CA -0.777 55.472 56.287 -0.063 0.000 0.860 355 K CB 2.430 34.859 32.500 -0.120 0.000 1.359 355 K HN 0.614 nan 8.250 nan 0.000 0.452 356 L N -1.279 119.809 121.223 -0.226 0.000 2.362 356 L HA 0.587 4.926 4.340 -0.000 0.000 0.271 356 L C -0.762 175.955 176.870 -0.255 0.000 1.002 356 L CA -1.139 53.576 54.840 -0.209 0.000 0.818 356 L CB 0.898 42.884 42.059 -0.121 0.000 1.298 356 L HN 0.387 nan 8.230 nan 0.000 0.420 357 L N 2.553 123.657 121.223 -0.198 0.000 2.456 357 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 357 L C 1.675 178.579 176.870 0.057 0.000 1.189 357 L CA 0.249 55.041 54.840 -0.081 0.000 0.846 357 L CB 1.316 43.362 42.059 -0.022 0.000 1.111 357 L HN 1.053 nan 8.230 nan 0.000 0.475 358 A N 4.974 127.917 122.820 0.205 0.000 1.858 358 A HA -0.020 4.299 4.320 -0.000 0.000 0.216 358 A C -1.166 176.517 177.584 0.166 0.000 1.190 358 A CA 0.911 53.094 52.037 0.243 0.000 0.617 358 A CB -1.716 17.581 19.000 0.495 0.000 0.827 358 A HN 0.684 nan 8.150 nan 0.000 0.443 359 P HA 0.105 nan 4.420 nan 0.000 0.263 359 P C -0.771 176.571 177.300 0.071 0.000 1.345 359 P CA 0.735 63.911 63.100 0.127 0.000 1.119 359 P CB -0.106 31.678 31.700 0.140 0.000 1.363 360 Q N 0.911 120.740 119.800 0.048 0.000 2.405 360 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 360 Q C -0.304 175.698 176.000 0.005 0.000 0.625 360 Q CA 0.456 56.273 55.803 0.022 0.000 1.332 360 Q CB -1.831 26.920 28.738 0.021 0.000 1.199 360 Q HN 0.559 nan 8.270 nan 0.000 0.915 361 D N -0.226 120.179 120.400 0.008 0.000 2.697 361 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 361 D C -0.236 176.038 176.300 -0.044 0.000 1.167 361 D CA 0.993 54.981 54.000 -0.019 0.000 0.656 361 D CB -0.981 39.802 40.800 -0.028 0.000 1.025 361 D HN 0.349 nan 8.370 nan 0.000 0.419 362 I N 1.461 122.012 120.570 -0.031 0.000 2.347 362 I HA 0.108 4.278 4.170 -0.000 0.000 0.294 362 I C -1.574 174.509 176.117 -0.056 0.000 1.090 362 I CA -2.002 59.281 61.300 -0.029 0.000 1.314 362 I CB -0.140 37.867 38.000 0.012 0.000 1.423 362 I HN -0.161 nan 8.210 nan 0.000 0.503 363 P HA 0.079 nan 4.420 nan 0.000 0.261 363 P C -0.350 176.973 177.300 0.038 0.000 1.203 363 P CA 0.231 63.206 63.100 -0.209 0.000 0.767 363 P CB 1.068 32.406 31.700 -0.604 0.000 0.785 364 V N 5.597 125.562 119.914 0.086 0.000 2.715 364 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 364 V C 0.251 176.530 176.094 0.308 0.000 1.054 364 V CA -0.893 61.546 62.300 0.232 0.000 0.928 364 V CB 2.438 34.305 31.823 0.073 0.000 1.007 364 V HN 0.425 nan 8.190 nan 0.000 0.437 365 L N 4.537 126.005 121.223 0.409 0.000 2.356 365 L HA 0.587 4.927 4.340 -0.000 0.000 0.277 365 L C -0.919 176.131 176.870 0.300 0.000 0.996 365 L CA -0.577 54.491 54.840 0.381 0.000 0.822 365 L CB 2.107 44.419 42.059 0.423 0.000 1.256 365 L HN 0.395 nan 8.230 nan 0.000 0.413 366 V N 4.782 124.827 119.914 0.219 0.000 2.328 366 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 366 V C 0.184 176.351 176.094 0.122 0.000 1.021 366 V CA -0.673 61.714 62.300 0.145 0.000 0.838 366 V CB 1.709 33.602 31.823 0.115 0.000 0.999 366 V HN 0.437 nan 8.190 nan 0.000 0.447 367 V N 3.195 123.163 119.914 0.089 0.000 2.630 367 V HA 0.950 5.070 4.120 -0.000 0.000 0.305 367 V C 0.671 176.769 176.094 0.005 0.000 1.046 367 V CA -0.324 62.006 62.300 0.051 0.000 0.934 367 V CB 1.759 33.620 31.823 0.063 0.000 1.003 367 V HN 0.963 nan 8.190 nan 0.000 0.451 368 G N 1.167 109.968 108.800 0.002 0.000 2.701 368 G HA2 0.683 4.643 3.960 -0.000 0.000 0.300 368 G HA3 0.683 4.643 3.960 -0.000 0.000 0.300 368 G C -0.922 173.980 174.900 0.002 0.000 1.410 368 G CA -0.390 44.709 45.100 -0.001 0.000 1.014 368 G HN 1.269 nan 8.290 nan 0.000 0.509 369 C N 0.365 119.682 119.300 0.027 0.000 3.239 369 C HA 0.853 5.313 4.460 -0.000 0.000 0.329 369 C C -0.501 174.543 174.990 0.089 0.000 1.252 369 C CA -1.486 57.550 59.018 0.030 0.000 1.323 369 C CB 1.258 28.994 27.740 -0.007 0.000 1.663 369 C HN 0.912 nan 8.230 nan 0.000 0.487 370 R N 1.135 121.672 120.500 0.062 0.000 2.532 370 R HA 0.798 5.138 4.340 -0.000 0.000 0.295 370 R C -0.564 175.790 176.300 0.090 0.000 0.968 370 R CA -0.336 55.813 56.100 0.082 0.000 0.916 370 R CB 1.958 32.276 30.300 0.030 0.000 1.124 370 R HN 1.082 nan 8.270 nan 0.000 0.463 371 A N 2.412 125.316 122.820 0.140 0.000 2.522 371 A HA 0.127 4.447 4.320 -0.000 0.000 0.285 371 A C -0.640 176.991 177.584 0.079 0.000 1.198 371 A CA -0.637 51.463 52.037 0.104 0.000 0.742 371 A CB 1.142 20.219 19.000 0.128 0.000 1.176 371 A HN 0.769 nan 8.150 nan 0.000 0.444 372 Q N 2.913 122.733 119.800 0.033 0.000 2.337 372 Q HA 0.127 4.467 4.340 -0.000 0.000 0.255 372 Q C -0.053 175.954 176.000 0.012 0.000 1.205 372 Q CA 0.486 56.299 55.803 0.017 0.000 0.902 372 Q CB 0.126 28.866 28.738 0.003 0.000 1.433 372 Q HN 0.761 nan 8.270 nan 0.000 0.471 373 E N 3.898 124.108 120.200 0.017 0.000 2.281 373 E HA 0.514 4.864 4.350 -0.000 0.000 0.262 373 E C -0.466 176.125 176.600 -0.016 0.000 0.933 373 E CA -1.162 55.239 56.400 0.002 0.000 0.809 373 E CB 1.352 31.064 29.700 0.020 0.000 1.242 373 E HN 0.600 nan 8.360 nan 0.000 0.418 374 I N -0.266 120.284 120.570 -0.033 0.000 2.354 374 I HA 0.469 4.639 4.170 -0.000 0.000 0.286 374 I C -1.332 174.739 176.117 -0.077 0.000 1.007 374 I CA -0.860 60.413 61.300 -0.044 0.000 1.167 374 I CB 0.893 38.869 38.000 -0.040 0.000 1.320 374 I HN 0.263 nan 8.210 nan 0.000 0.458 375 N N 6.184 124.831 118.700 -0.088 0.000 2.499 375 N HA 0.730 5.470 4.740 -0.000 0.000 0.281 375 N C -0.988 174.390 175.510 -0.221 0.000 1.098 375 N CA -0.114 52.832 53.050 -0.174 0.000 0.979 375 N CB 1.460 39.857 38.487 -0.150 0.000 1.121 375 N HN 0.508 nan 8.380 nan 0.000 0.466 376 L N 1.635 122.626 121.223 -0.387 0.000 2.403 376 L HA 0.582 4.922 4.340 -0.000 0.000 0.253 376 L C -1.373 175.123 176.870 -0.624 0.000 1.045 376 L CA -0.786 53.855 54.840 -0.332 0.000 0.845 376 L CB 1.074 43.019 42.059 -0.190 0.000 1.447 376 L HN 0.482 nan 8.230 nan 0.000 0.411 377 Y N -0.573 119.644 120.300 -0.138 0.000 2.479 377 Y HA 0.707 5.257 4.550 -0.000 0.000 0.338 377 Y C -0.324 175.395 175.900 -0.302 0.000 1.055 377 Y CA -0.741 57.231 58.100 -0.213 0.000 1.023 377 Y CB 2.272 40.619 38.460 -0.189 0.000 1.287 377 Y HN 0.330 nan 8.280 nan 0.000 0.447 378 R N 1.602 121.852 120.500 -0.418 0.000 2.873 378 R HA 0.582 4.922 4.340 -0.000 0.000 0.264 378 R C -0.678 175.443 176.300 -0.299 0.000 1.026 378 R CA -1.240 54.594 56.100 -0.444 0.000 1.002 378 R CB 2.038 31.934 30.300 -0.674 0.000 1.174 378 R HN 0.537 nan 8.270 nan 0.000 0.488 379 K N 0.993 121.360 120.400 -0.056 0.000 2.148 379 K HA 0.087 4.407 4.320 -0.000 0.000 0.239 379 K C 0.974 177.709 176.600 0.225 0.000 1.018 379 K CA -0.409 55.921 56.287 0.072 0.000 0.923 379 K CB 0.920 33.438 32.500 0.031 0.000 1.117 379 K HN 0.449 nan 8.250 nan 0.000 0.477 380 K N 0.746 121.243 120.400 0.163 0.000 2.052 380 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 380 K C 0.043 176.706 176.600 0.105 0.000 1.053 380 K CA 1.753 58.121 56.287 0.135 0.000 0.934 380 K CB -0.166 32.380 32.500 0.076 0.000 0.717 380 K HN 0.251 nan 8.250 nan 0.000 0.450 381 K N 0.972 121.423 120.400 0.085 0.000 2.464 381 K HA 0.129 4.449 4.320 -0.000 0.000 0.252 381 K C -0.733 175.910 176.600 0.072 0.000 1.000 381 K CA -0.064 56.261 56.287 0.063 0.000 0.951 381 K CB 1.595 34.119 32.500 0.040 0.000 1.183 381 K HN 0.223 nan 8.250 nan 0.000 0.445 382 T N 1.629 116.236 114.554 0.088 0.000 3.490 382 T HA -0.216 4.134 4.350 -0.000 0.000 0.380 382 T C 0.363 175.109 174.700 0.076 0.000 0.766 382 T CA 0.869 63.022 62.100 0.089 0.000 1.878 382 T CB -1.147 67.754 68.868 0.055 0.000 1.775 382 T HN 0.788 nan 8.240 nan 0.000 0.663 383 G N 1.752 110.605 108.800 0.088 0.000 2.393 383 G HA2 0.473 4.433 3.960 -0.000 0.000 0.311 383 G HA3 0.473 4.433 3.960 -0.000 0.000 0.311 383 G C 0.605 175.522 174.900 0.028 0.000 1.067 383 G CA -0.234 44.897 45.100 0.051 0.000 1.000 383 G HN 0.528 nan 8.290 nan 0.000 0.422 384 E N 0.710 120.921 120.200 0.017 0.000 3.715 384 E HA -0.326 4.024 4.350 -0.000 0.000 0.433 384 E C 1.349 177.937 176.600 -0.020 0.000 1.656 384 E CA 2.064 58.464 56.400 0.001 0.000 1.739 384 E CB -0.328 29.369 29.700 -0.004 0.000 1.507 384 E HN 0.727 nan 8.360 nan 0.000 0.385 385 I N -1.699 118.853 120.570 -0.030 0.000 3.137 385 I HA 0.517 4.686 4.170 -0.000 0.000 0.343 385 I C 0.934 177.024 176.117 -0.044 0.000 1.394 385 I CA 0.095 61.365 61.300 -0.049 0.000 0.952 385 I CB 0.132 38.110 38.000 -0.038 0.000 1.921 385 I HN 0.493 nan 8.210 nan 0.000 0.530 386 A N 2.756 125.545 122.820 -0.051 0.000 5.324 386 A HA -0.419 3.901 4.320 -0.000 0.000 0.337 386 A C 2.057 179.614 177.584 -0.044 0.000 1.730 386 A CA 2.614 54.621 52.037 -0.049 0.000 0.711 386 A CB -1.842 17.119 19.000 -0.064 0.000 1.434 386 A HN 0.920 nan 8.150 nan 0.000 0.400 387 A N -0.921 121.863 122.820 -0.060 0.000 1.845 387 A HA 0.405 4.725 4.320 -0.000 0.000 0.215 387 A C 1.861 179.421 177.584 -0.040 0.000 1.195 387 A CA 2.539 54.536 52.037 -0.066 0.000 0.616 387 A CB -1.070 17.862 19.000 -0.114 0.000 0.832 387 A HN 2.574 nan 8.150 nan 0.000 0.443 388 G N -2.017 106.770 108.800 -0.022 0.000 2.513 388 G HA2 0.442 4.402 3.960 -0.000 0.000 0.317 388 G HA3 0.442 4.402 3.960 -0.000 0.000 0.317 388 G C -0.345 174.551 174.900 -0.007 0.000 1.277 388 G CA 0.169 45.262 45.100 -0.013 0.000 0.955 388 G HN 0.111 nan 8.290 nan 0.000 0.484 389 D N 0.200 120.594 120.400 -0.010 0.000 2.137 389 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 389 D C 1.190 177.485 176.300 -0.009 0.000 0.970 389 D CA 0.759 54.752 54.000 -0.011 0.000 0.837 389 D CB 0.380 41.173 40.800 -0.011 0.000 0.981 389 D HN 0.542 nan 8.370 nan 0.000 0.475 390 E N 0.394 120.590 120.200 -0.007 0.000 1.814 390 E HA 0.320 4.670 4.350 -0.000 0.000 0.264 390 E C -1.268 175.331 176.600 -0.002 0.000 1.179 390 E CA -0.490 55.907 56.400 -0.006 0.000 0.972 390 E CB 0.217 29.913 29.700 -0.006 0.000 1.077 390 E HN 0.118 nan 8.360 nan 0.000 0.417 391 A N 5.444 128.261 122.820 -0.005 0.000 2.294 391 A HA 0.254 4.574 4.320 -0.000 0.000 0.316 391 A C -0.290 177.288 177.584 -0.010 0.000 1.359 391 A CA -0.898 51.137 52.037 -0.003 0.000 0.956 391 A CB 0.294 19.284 19.000 -0.017 0.000 1.155 391 A HN 0.647 nan 8.150 nan 0.000 0.544 392 N N 1.661 120.358 118.700 -0.005 0.000 2.453 392 N HA 0.150 4.890 4.740 -0.000 0.000 0.253 392 N C 0.155 175.657 175.510 -0.013 0.000 1.252 392 N CA -0.018 53.027 53.050 -0.008 0.000 0.917 392 N CB 1.091 39.575 38.487 -0.005 0.000 1.117 392 N HN 0.760 nan 8.380 nan 0.000 0.442 393 I N -0.217 120.344 120.570 -0.014 0.000 2.256 393 I HA 0.206 4.375 4.170 -0.000 0.000 0.294 393 I C -0.414 175.696 176.117 -0.013 0.000 1.127 393 I CA -0.713 60.577 61.300 -0.016 0.000 1.247 393 I CB -0.133 37.858 38.000 -0.015 0.000 1.460 393 I HN 0.103 nan 8.210 nan 0.000 0.511 394 L N 5.982 127.196 121.223 -0.014 0.000 2.456 394 L HA 0.229 4.569 4.340 -0.000 0.000 0.266 394 L C 0.546 177.410 176.870 -0.010 0.000 1.258 394 L CA 0.508 55.339 54.840 -0.015 0.000 0.823 394 L CB 0.099 42.146 42.059 -0.021 0.000 1.100 394 L HN 0.715 nan 8.230 nan 0.000 0.531 395 M N 1.031 120.622 119.600 -0.014 0.000 2.151 395 M HA 0.271 4.751 4.480 -0.000 0.000 0.229 395 M C -1.155 175.133 176.300 -0.020 0.000 1.029 395 M CA -0.052 55.245 55.300 -0.005 0.000 0.765 395 M CB 0.609 33.204 32.600 -0.008 0.000 1.969 395 M HN 0.677 nan 8.290 nan 0.000 0.352 396 S N 0.711 116.397 115.700 -0.023 0.000 2.632 396 S HA 0.570 5.040 4.470 -0.000 0.000 0.267 396 S C 0.160 174.701 174.600 -0.099 0.000 1.276 396 S CA -0.458 57.675 58.200 -0.111 0.000 0.998 396 S CB 1.263 64.318 63.200 -0.241 0.000 0.953 396 S HN 0.626 nan 8.310 nan 0.000 0.547 397 S N 1.031 116.601 115.700 -0.217 0.000 2.552 397 S HA 0.536 5.006 4.470 -0.000 0.000 0.314 397 S C -1.397 173.040 174.600 -0.272 0.000 1.099 397 S CA -0.512 57.607 58.200 -0.135 0.000 1.070 397 S CB 0.293 63.435 63.200 -0.096 0.000 0.998 397 S HN 0.517 nan 8.310 nan 0.000 0.474 398 Y N 1.189 121.417 120.300 -0.121 0.000 2.496 398 Y HA 0.746 5.295 4.550 -0.000 0.000 0.331 398 Y C 0.337 176.102 175.900 -0.224 0.000 1.140 398 Y CA -0.859 57.105 58.100 -0.226 0.000 1.166 398 Y CB 1.443 39.762 38.460 -0.235 0.000 1.249 398 Y HN 0.704 nan 8.280 nan 0.000 0.479 399 A N 3.936 126.657 122.820 -0.165 0.000 2.437 399 A HA 0.836 5.155 4.320 -0.000 0.000 0.293 399 A C -1.045 176.402 177.584 -0.227 0.000 1.038 399 A CA -0.822 51.130 52.037 -0.141 0.000 0.708 399 A CB 0.896 19.828 19.000 -0.113 0.000 1.251 399 A HN 0.707 nan 8.150 nan 0.000 0.409 400 M N 1.257 120.771 119.600 -0.143 0.000 2.593 400 M HA 0.785 5.265 4.480 -0.000 0.000 0.290 400 M C -1.582 174.652 176.300 -0.110 0.000 1.244 400 M CA -1.023 54.205 55.300 -0.120 0.000 0.857 400 M CB 2.052 34.629 32.600 -0.038 0.000 1.738 400 M HN 0.228 nan 8.290 nan 0.000 0.461 401 V N 2.379 122.240 119.914 -0.089 0.000 2.378 401 V HA 0.515 4.635 4.120 -0.000 0.000 0.288 401 V C -1.039 175.072 176.094 0.029 0.000 1.016 401 V CA -0.203 62.099 62.300 0.003 0.000 0.840 401 V CB 1.476 33.329 31.823 0.051 0.000 0.994 401 V HN 0.717 nan 8.190 nan 0.000 0.431 402 F N 3.128 123.194 119.950 0.193 0.000 2.378 402 F HA 0.705 5.232 4.527 -0.000 0.000 0.325 402 F C 0.645 176.663 175.800 0.363 0.000 1.097 402 F CA 0.009 58.167 58.000 0.263 0.000 1.079 402 F CB 2.144 41.242 39.000 0.163 0.000 1.240 402 F HN 0.443 nan 8.300 nan 0.000 0.519 403 T N 1.791 116.811 114.554 0.777 0.000 2.886 403 T HA 0.479 4.829 4.350 -0.000 0.000 0.330 403 T C -1.620 173.424 174.700 0.573 0.000 1.488 403 T CA -0.741 61.731 62.100 0.619 0.000 1.054 403 T CB 1.526 70.619 68.868 0.375 0.000 1.348 403 T HN 0.754 nan 8.240 nan 0.000 0.489 404 R N 1.659 122.342 120.500 0.305 0.000 2.854 404 R HA 0.737 5.077 4.340 -0.000 0.000 0.271 404 R C -1.760 174.502 176.300 -0.064 0.000 0.994 404 R CA -0.576 55.436 56.100 -0.147 0.000 0.945 404 R CB 1.721 31.493 30.300 -0.881 0.000 1.194 404 R HN 0.551 nan 8.270 nan 0.000 0.476 405 D N 2.232 122.549 120.400 -0.139 0.000 2.492 405 D HA 0.359 4.999 4.640 -0.000 0.000 0.248 405 D C -2.035 174.187 176.300 -0.130 0.000 1.101 405 D CA -2.400 51.548 54.000 -0.087 0.000 0.840 405 D CB 2.316 43.085 40.800 -0.050 0.000 1.209 405 D HN 0.287 nan 8.370 nan 0.000 0.524 406 P HA -0.037 nan 4.420 nan 0.000 0.223 406 P C -0.098 177.149 177.300 -0.089 0.000 1.151 406 P CA 0.543 63.580 63.100 -0.107 0.000 0.787 406 P CB 0.316 31.966 31.700 -0.084 0.000 0.788 407 E N 1.187 121.343 120.200 -0.074 0.000 2.167 407 E HA 0.066 4.416 4.350 -0.000 0.000 0.284 407 E C -0.241 176.319 176.600 -0.067 0.000 1.016 407 E CA -0.474 55.890 56.400 -0.060 0.000 0.817 407 E CB -0.032 29.641 29.700 -0.044 0.000 1.080 407 E HN -0.082 nan 8.360 nan 0.000 0.397 408 Q N 4.583 124.343 119.800 -0.066 0.000 2.388 408 Q HA -0.152 4.188 4.340 -0.000 0.000 0.306 408 Q C -0.949 174.995 176.000 -0.094 0.000 1.400 408 Q CA 0.359 56.120 55.803 -0.070 0.000 0.731 408 Q CB -1.200 27.503 28.738 -0.059 0.000 1.060 408 Q HN 0.914 nan 8.270 nan 0.000 0.354 409 I N 0.097 120.607 120.570 -0.100 0.000 3.939 409 I HA 0.029 4.199 4.170 -0.000 0.000 0.313 409 I C 0.381 176.439 176.117 -0.098 0.000 1.274 409 I CA 0.147 61.372 61.300 -0.126 0.000 1.301 409 I CB 0.357 38.276 38.000 -0.135 0.000 1.105 409 I HN 0.163 nan 8.210 nan 0.000 0.427 410 D N 0.924 121.278 120.400 -0.077 0.000 2.706 410 D HA -0.065 4.575 4.640 -0.000 0.000 0.236 410 D C 1.289 177.553 176.300 -0.059 0.000 1.231 410 D CA 0.145 54.107 54.000 -0.063 0.000 0.828 410 D CB 0.004 40.773 40.800 -0.052 0.000 1.015 410 D HN 0.177 nan 8.370 nan 0.000 0.484 411 D N 0.575 120.934 120.400 -0.068 0.000 2.323 411 D HA -0.130 4.510 4.640 -0.000 0.000 0.209 411 D C 0.395 176.658 176.300 -0.062 0.000 0.973 411 D CA 0.731 54.690 54.000 -0.068 0.000 0.874 411 D CB 0.415 41.163 40.800 -0.087 0.000 0.930 411 D HN 0.017 nan 8.370 nan 0.000 0.521 412 D N 0.089 120.456 120.400 -0.054 0.000 3.587 412 D HA -0.245 4.395 4.640 -0.000 0.000 0.199 412 D C 1.413 177.696 176.300 -0.028 0.000 1.393 412 D CA 1.710 55.685 54.000 -0.041 0.000 2.278 412 D CB -1.034 39.744 40.800 -0.038 0.000 1.271 412 D HN 0.306 nan 8.370 nan 0.000 0.427 413 E N 0.056 120.229 120.200 -0.046 0.000 2.007 413 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 413 E C 2.053 178.607 176.600 -0.076 0.000 0.999 413 E CA 2.319 58.697 56.400 -0.036 0.000 0.811 413 E CB -0.304 29.345 29.700 -0.085 0.000 0.762 413 E HN 0.524 nan 8.360 nan 0.000 0.450 414 T N -0.575 113.818 114.554 -0.268 0.000 3.021 414 T HA -0.067 4.283 4.350 -0.000 0.000 0.245 414 T C -0.169 174.483 174.700 -0.081 0.000 1.028 414 T CA 1.062 62.861 62.100 -0.502 0.000 1.139 414 T CB -0.057 68.348 68.868 -0.771 0.000 0.884 414 T HN 0.434 nan 8.240 nan 0.000 0.457 415 E N 0.540 120.687 120.200 -0.089 0.000 2.393 415 E HA -0.151 4.199 4.350 -0.000 0.000 0.169 415 E C 0.880 177.385 176.600 -0.160 0.000 1.591 415 E CA 0.424 56.778 56.400 -0.077 0.000 0.661 415 E CB -2.106 27.576 29.700 -0.031 0.000 1.097 415 E HN 0.866 nan 8.360 nan 0.000 0.356 416 G N 1.423 110.122 108.800 -0.168 0.000 3.329 416 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.220 416 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.220 416 G C 0.171 174.990 174.900 -0.136 0.000 1.358 416 G CA 0.007 44.955 45.100 -0.253 0.000 0.856 416 G HN 0.525 nan 8.290 nan 0.000 0.551 417 W N 2.464 123.804 121.300 0.067 0.000 2.257 417 W HA 0.563 5.223 4.660 -0.000 0.000 0.337 417 W C 0.825 177.554 176.519 0.349 0.000 1.321 417 W CA -0.068 57.400 57.345 0.205 0.000 1.267 417 W CB 0.506 30.135 29.460 0.282 0.000 1.187 417 W HN 0.097 nan 8.180 nan 0.000 0.565 418 K N 2.337 123.207 120.400 0.784 0.000 2.469 418 K HA 0.534 4.854 4.320 -0.000 0.000 0.268 418 K C -1.206 175.791 176.600 0.662 0.000 1.027 418 K CA -1.102 55.560 56.287 0.624 0.000 0.893 418 K CB 2.036 34.760 32.500 0.373 0.000 1.460 418 K HN 0.187 nan 8.250 nan 0.000 0.449 419 I N 2.942 123.801 120.570 0.482 0.000 2.439 419 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 419 I C -0.377 175.848 176.117 0.181 0.000 1.021 419 I CA -0.611 60.865 61.300 0.293 0.000 1.091 419 I CB 1.240 39.460 38.000 0.367 0.000 1.242 419 I HN 0.348 nan 8.210 nan 0.000 0.439 420 L N 5.919 127.206 121.223 0.107 0.000 2.265 420 L HA 0.328 4.668 4.340 -0.000 0.000 0.288 420 L C 0.218 177.076 176.870 -0.020 0.000 1.058 420 L CA -0.697 54.173 54.840 0.049 0.000 0.809 420 L CB 0.227 42.332 42.059 0.076 0.000 1.179 420 L HN 0.551 nan 8.230 nan 0.000 0.429 421 E N 2.129 122.272 120.200 -0.096 0.000 1.055 421 E HA -0.276 4.073 4.350 -0.000 0.000 0.364 421 E C -0.926 175.636 176.600 -0.062 0.000 1.205 421 E CA 0.743 57.068 56.400 -0.124 0.000 1.369 421 E CB -0.286 29.374 29.700 -0.067 0.000 0.324 421 E HN 0.375 nan 8.360 nan 0.000 0.364 422 F N 3.417 123.174 119.950 -0.320 0.000 2.397 422 F HA 0.578 5.105 4.527 -0.000 0.000 0.331 422 F C -0.409 175.344 175.800 -0.078 0.000 1.090 422 F CA -0.842 57.050 58.000 -0.180 0.000 1.065 422 F CB 1.130 40.017 39.000 -0.189 0.000 1.184 422 F HN 0.203 nan 8.300 nan 0.000 0.499 423 V N 7.323 126.973 119.914 -0.439 0.000 2.569 423 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 423 V C -0.905 174.968 176.094 -0.368 0.000 1.044 423 V CA -0.671 61.466 62.300 -0.272 0.000 0.874 423 V CB 1.564 33.280 31.823 -0.178 0.000 1.002 423 V HN 0.933 nan 8.190 nan 0.000 0.424 424 R N 4.188 124.565 120.500 -0.206 0.000 2.500 424 R HA 0.725 5.065 4.340 -0.000 0.000 0.277 424 R C 0.309 176.386 176.300 -0.372 0.000 1.026 424 R CA 0.280 56.133 56.100 -0.412 0.000 1.058 424 R CB 1.604 31.773 30.300 -0.219 0.000 1.078 424 R HN 0.855 nan 8.270 nan 0.000 0.509 425 G N 0.000 108.498 108.800 -0.504 0.000 5.446 425 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 425 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 425 G CA 0.000 44.921 45.100 -0.299 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925