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 2ref_1_A DATA FIRST_RESID 222 DATA SEQUENCE CFENNYYNLR HPKIEDLRDL IALETLCWSE NLQVDNEEIY RRIFKIPQGQ DATA SEQUENCE FILELEDKIV GAIYSQRIDN PQLLDNKTCT QVPLLHTESG VVVQLLAVNI DATA SEQUENCE LPELQNQGLG DRLLEFMLQY CAQISGVEKV VAVTLCRNYP DYSPMPMAEY DATA SEQUENCE IHQKNESGLL VDPLLRFHQI HGAKIEKLLP GYRPKDWENQ TCGVLVSYDI DATA SEQUENCE QHR 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 222 C HA 0.000 nan 4.460 nan 0.000 0.325 222 C C 0.000 175.040 174.990 0.083 0.000 1.270 222 C CA 0.000 59.074 59.018 0.093 0.000 1.963 222 C CB 0.000 27.791 27.740 0.086 0.000 2.134 223 F N 2.821 122.780 119.950 0.015 0.000 2.490 223 F HA 0.160 4.688 4.527 0.002 0.000 0.357 223 F C 1.817 177.634 175.800 0.028 0.000 1.166 223 F CA 0.741 58.754 58.000 0.021 0.000 1.116 223 F CB 0.271 39.282 39.000 0.018 0.000 1.171 223 F HN 0.836 nan 8.300 nan 0.000 0.576 224 E N 2.174 122.428 120.200 0.090 0.000 2.485 224 E HA -0.504 3.848 4.350 0.002 0.000 0.251 224 E C 0.275 176.941 176.600 0.111 0.000 1.042 224 E CA 1.941 58.396 56.400 0.092 0.000 1.158 224 E CB -0.570 29.195 29.700 0.109 0.000 1.065 224 E HN 0.559 nan 8.360 nan 0.000 0.502 225 N N 1.494 120.281 118.700 0.145 0.000 2.771 225 N HA -0.108 4.633 4.740 0.002 0.000 0.249 225 N C -1.662 173.879 175.510 0.053 0.000 1.069 225 N CA 1.078 54.192 53.050 0.107 0.000 0.688 225 N CB -1.454 37.087 38.487 0.090 0.000 0.928 225 N HN 0.327 nan 8.380 nan 0.000 0.551 226 N N 0.269 118.982 118.700 0.022 0.000 2.399 226 N HA 0.200 4.941 4.740 0.002 0.000 0.295 226 N C -0.524 174.848 175.510 -0.231 0.000 1.048 226 N CA -0.356 52.601 53.050 -0.156 0.000 0.886 226 N CB 0.508 38.781 38.487 -0.357 0.000 1.185 226 N HN 0.194 nan 8.380 nan 0.000 0.487 227 Y N 2.659 122.778 120.300 -0.302 0.000 2.640 227 Y HA 0.139 4.690 4.550 0.002 0.000 0.355 227 Y C -0.792 174.932 175.900 -0.293 0.000 1.088 227 Y CA -0.036 57.940 58.100 -0.208 0.000 1.443 227 Y CB -0.369 38.015 38.460 -0.127 0.000 1.224 227 Y HN 0.409 nan 8.280 nan 0.000 0.516 228 Y N 3.793 123.956 120.300 -0.228 0.000 2.323 228 Y HA 0.265 4.816 4.550 0.001 0.000 0.331 228 Y C 0.167 175.900 175.900 -0.279 0.000 1.092 228 Y CA -0.629 57.361 58.100 -0.183 0.000 1.150 228 Y CB 1.066 39.431 38.460 -0.159 0.000 1.200 228 Y HN 0.539 nan 8.280 nan 0.000 0.472 229 N N 2.309 121.015 118.700 0.010 0.000 2.284 229 N HA 0.496 5.237 4.740 0.002 0.000 0.300 229 N C -2.265 173.203 175.510 -0.070 0.000 1.047 229 N CA -0.602 52.417 53.050 -0.052 0.000 0.821 229 N CB 1.284 39.787 38.487 0.025 0.000 1.337 229 N HN 0.520 nan 8.380 nan 0.000 0.482 230 L N 3.591 124.722 121.223 -0.154 0.000 2.343 230 L HA 0.646 4.987 4.340 0.002 0.000 0.278 230 L C -0.726 176.059 176.870 -0.140 0.000 0.996 230 L CA -0.346 54.363 54.840 -0.218 0.000 0.831 230 L CB 0.643 42.400 42.059 -0.504 0.000 1.232 230 L HN 0.787 nan 8.230 nan 0.000 0.413 231 R N 1.904 122.378 120.500 -0.042 0.000 2.781 231 R HA 0.572 4.914 4.340 0.002 0.000 0.269 231 R C -1.062 175.186 176.300 -0.088 0.000 1.025 231 R CA -1.002 55.076 56.100 -0.037 0.000 0.914 231 R CB 0.923 31.221 30.300 -0.003 0.000 1.236 231 R HN 0.414 nan 8.270 nan 0.000 0.465 232 H N 1.256 120.290 119.070 -0.060 0.000 2.707 232 H HA 0.183 4.740 4.556 0.002 0.000 0.359 232 H C -1.840 173.423 175.328 -0.108 0.000 1.113 232 H CA -1.177 54.740 56.048 -0.218 0.000 1.422 232 H CB 0.742 30.363 29.762 -0.235 0.000 1.443 232 H HN 0.416 nan 8.280 nan 0.000 0.591 233 P HA 0.134 nan 4.420 nan 0.000 0.272 233 P C -0.455 176.867 177.300 0.036 0.000 1.230 233 P CA -0.192 62.926 63.100 0.030 0.000 0.788 233 P CB 1.540 33.262 31.700 0.036 0.000 0.949 234 K N 0.682 121.112 120.400 0.050 0.000 2.395 234 K HA 0.350 4.672 4.320 0.002 0.000 0.245 234 K C 1.176 177.824 176.600 0.081 0.000 1.017 234 K CA -0.938 55.381 56.287 0.054 0.000 0.852 234 K CB 1.032 33.563 32.500 0.053 0.000 1.311 234 K HN 0.047 nan 8.250 nan 0.000 0.452 235 I N 2.181 122.812 120.570 0.103 0.000 2.264 235 I HA -0.286 3.885 4.170 0.002 0.000 0.248 235 I C 2.056 178.252 176.117 0.131 0.000 1.111 235 I CA 1.708 63.098 61.300 0.151 0.000 1.382 235 I CB -0.462 37.656 38.000 0.197 0.000 1.060 235 I HN 0.712 nan 8.210 nan 0.000 0.418 236 E N -0.358 119.900 120.200 0.097 0.000 2.267 236 E HA -0.239 4.112 4.350 0.002 0.000 0.197 236 E C 1.070 177.716 176.600 0.077 0.000 0.998 236 E CA 1.483 57.929 56.400 0.077 0.000 0.830 236 E CB -0.462 29.274 29.700 0.060 0.000 0.751 236 E HN 0.472 nan 8.360 nan 0.000 0.491 237 D N 0.465 120.916 120.400 0.085 0.000 2.349 237 D HA -0.029 4.612 4.640 0.002 0.000 0.224 237 D C 1.668 178.029 176.300 0.103 0.000 1.029 237 D CA 0.109 54.160 54.000 0.085 0.000 0.879 237 D CB 0.092 40.941 40.800 0.082 0.000 0.906 237 D HN 0.172 nan 8.370 nan 0.000 0.528 238 L N 1.155 122.449 121.223 0.118 0.000 1.990 238 L HA -0.180 4.161 4.340 0.002 0.000 0.213 238 L C 2.223 179.155 176.870 0.105 0.000 1.072 238 L CA 1.791 56.713 54.840 0.136 0.000 0.755 238 L CB -0.227 41.931 42.059 0.166 0.000 0.889 238 L HN -0.148 nan 8.230 nan 0.000 0.432 239 R N -0.765 119.783 120.500 0.079 0.000 2.075 239 R HA -0.150 4.191 4.340 0.002 0.000 0.232 239 R C 1.857 178.196 176.300 0.066 0.000 1.126 239 R CA 1.680 57.816 56.100 0.061 0.000 0.963 239 R CB -0.308 30.018 30.300 0.045 0.000 0.858 239 R HN 0.468 nan 8.270 nan 0.000 0.435 240 D N 0.435 120.877 120.400 0.070 0.000 2.178 240 D HA -0.115 4.527 4.640 0.002 0.000 0.202 240 D C 1.894 178.248 176.300 0.090 0.000 0.974 240 D CA 0.834 54.875 54.000 0.070 0.000 0.841 240 D CB -0.039 40.799 40.800 0.062 0.000 0.953 240 D HN 0.231 nan 8.370 nan 0.000 0.478 241 L N 0.107 121.399 121.223 0.115 0.000 2.156 241 L HA -0.031 4.310 4.340 0.002 0.000 0.208 241 L C 2.318 179.280 176.870 0.152 0.000 1.095 241 L CA 0.461 55.398 54.840 0.161 0.000 0.770 241 L CB -0.128 42.060 42.059 0.216 0.000 0.914 241 L HN 0.011 nan 8.230 nan 0.000 0.439 242 I N -0.136 120.503 120.570 0.115 0.000 2.252 242 I HA -0.257 3.914 4.170 0.002 0.000 0.245 242 I C 2.806 178.977 176.117 0.089 0.000 1.102 242 I CA 1.092 62.447 61.300 0.093 0.000 1.385 242 I CB -0.424 37.617 38.000 0.069 0.000 1.064 242 I HN 0.178 nan 8.210 nan 0.000 0.414 243 A N 0.763 123.630 122.820 0.078 0.000 1.908 243 A HA -0.245 4.076 4.320 0.002 0.000 0.218 243 A C 2.270 179.900 177.584 0.077 0.000 1.181 243 A CA 1.741 53.818 52.037 0.067 0.000 0.627 243 A CB -0.876 18.157 19.000 0.054 0.000 0.818 243 A HN 0.403 nan 8.150 nan 0.000 0.445 244 L N -0.291 120.988 121.223 0.094 0.000 2.083 244 L HA -0.124 4.217 4.340 0.002 0.000 0.209 244 L C 2.196 179.145 176.870 0.132 0.000 1.083 244 L CA 2.655 57.554 54.840 0.099 0.000 0.752 244 L CB -0.532 41.597 42.059 0.116 0.000 0.899 244 L HN 0.490 nan 8.230 nan 0.000 0.433 245 E N -0.940 119.363 120.200 0.171 0.000 2.077 245 E HA -0.183 4.168 4.350 0.002 0.000 0.193 245 E C 1.997 178.722 176.600 0.209 0.000 0.989 245 E CA 1.953 58.493 56.400 0.233 0.000 0.800 245 E CB -0.299 29.510 29.700 0.182 0.000 0.746 245 E HN 0.539 nan 8.360 nan 0.000 0.452 246 T N 0.708 115.342 114.554 0.134 0.000 2.746 246 T HA -0.128 4.223 4.350 0.002 0.000 0.267 246 T C 1.801 176.551 174.700 0.083 0.000 1.039 246 T CA 1.369 63.533 62.100 0.107 0.000 1.142 246 T CB -0.240 68.673 68.868 0.075 0.000 0.866 246 T HN 0.136 nan 8.240 nan 0.000 0.444 247 L N 0.109 121.364 121.223 0.053 0.000 2.217 247 L HA -0.004 4.337 4.340 0.002 0.000 0.211 247 L C 2.417 179.255 176.870 -0.052 0.000 1.107 247 L CA 0.606 55.450 54.840 0.007 0.000 0.783 247 L CB -0.397 41.663 42.059 0.001 0.000 0.919 247 L HN 0.382 nan 8.230 nan 0.000 0.442 248 C N -1.950 117.302 119.300 -0.081 0.000 2.590 248 C HA 0.069 4.530 4.460 0.002 0.000 0.272 248 C C 0.566 175.201 174.990 -0.591 0.000 1.338 248 C CA -0.529 58.280 59.018 -0.349 0.000 1.746 248 C CB -0.780 26.727 27.740 -0.389 0.000 2.020 248 C HN 0.432 nan 8.230 nan 0.000 0.531 249 W N 0.550 121.869 121.300 0.031 0.000 3.022 249 W HA 0.456 5.117 4.660 0.001 0.000 0.335 249 W C 0.276 176.813 176.519 0.030 0.000 1.133 249 W CA -0.440 56.923 57.345 0.030 0.000 1.219 249 W CB 0.750 30.232 29.460 0.037 0.000 1.409 249 W HN -0.057 nan 8.180 nan 0.000 0.507 250 S N -0.078 115.813 115.700 0.318 0.000 2.580 250 S HA -0.034 4.438 4.470 0.002 0.000 0.266 250 S C 1.016 175.726 174.600 0.183 0.000 1.354 250 S CA 0.155 58.475 58.200 0.200 0.000 1.008 250 S CB 1.207 64.511 63.200 0.173 0.000 0.898 250 S HN 0.724 nan 8.310 nan 0.000 0.555 251 E N 1.043 121.322 120.200 0.133 0.000 2.171 251 E HA -0.226 4.125 4.350 0.002 0.000 0.197 251 E C 1.277 177.930 176.600 0.088 0.000 0.997 251 E CA 1.445 57.907 56.400 0.103 0.000 0.810 251 E CB -0.184 29.567 29.700 0.085 0.000 0.738 251 E HN 0.683 nan 8.360 nan 0.000 0.467 252 N N -0.437 118.324 118.700 0.102 0.000 2.512 252 N HA -0.063 4.678 4.740 0.002 0.000 0.183 252 N C 0.981 176.509 175.510 0.030 0.000 1.073 252 N CA 0.727 53.826 53.050 0.081 0.000 0.911 252 N CB 0.223 38.785 38.487 0.124 0.000 0.964 252 N HN 0.234 nan 8.380 nan 0.000 0.447 253 L N -0.384 120.857 121.223 0.030 0.000 2.817 253 L HA 0.218 4.559 4.340 0.002 0.000 0.248 253 L C 0.074 176.832 176.870 -0.187 0.000 1.133 253 L CA -0.056 54.725 54.840 -0.098 0.000 0.935 253 L CB 0.397 42.409 42.059 -0.078 0.000 1.266 253 L HN -0.082 nan 8.230 nan 0.000 0.535 254 Q N 1.212 120.998 119.800 -0.024 0.000 2.352 254 Q HA 0.240 4.581 4.340 0.002 0.000 0.260 254 Q C -0.138 175.820 176.000 -0.069 0.000 0.976 254 Q CA -0.267 55.530 55.803 -0.009 0.000 0.881 254 Q CB 1.703 30.489 28.738 0.080 0.000 1.235 254 Q HN 0.135 nan 8.270 nan 0.000 0.419 255 V N -0.905 118.956 119.914 -0.089 0.000 2.904 255 V HA 0.279 4.400 4.120 0.002 0.000 0.305 255 V C -0.089 175.977 176.094 -0.047 0.000 1.067 255 V CA -1.038 61.208 62.300 -0.090 0.000 1.044 255 V CB 1.183 32.927 31.823 -0.130 0.000 1.050 255 V HN 0.814 nan 8.190 nan 0.000 0.475 256 D N 2.313 122.688 120.400 -0.041 0.000 2.383 256 D HA 0.172 4.813 4.640 0.002 0.000 0.248 256 D C 0.722 177.016 176.300 -0.009 0.000 1.170 256 D CA -0.501 53.488 54.000 -0.018 0.000 0.977 256 D CB 0.257 41.046 40.800 -0.017 0.000 1.120 256 D HN 0.435 nan 8.370 nan 0.000 0.481 257 N N 0.355 119.057 118.700 0.004 0.000 2.094 257 N HA -0.184 4.557 4.740 0.002 0.000 0.191 257 N C 1.253 176.787 175.510 0.039 0.000 1.023 257 N CA 1.287 54.348 53.050 0.018 0.000 0.857 257 N CB -0.265 38.224 38.487 0.004 0.000 1.013 257 N HN 0.533 nan 8.380 nan 0.000 0.426 258 E N 0.275 120.491 120.200 0.026 0.000 2.150 258 E HA -0.135 4.216 4.350 0.002 0.000 0.193 258 E C 1.777 178.426 176.600 0.082 0.000 0.985 258 E CA 0.707 57.144 56.400 0.061 0.000 0.814 258 E CB -0.122 29.593 29.700 0.025 0.000 0.752 258 E HN 0.352 nan 8.360 nan 0.000 0.466 259 E N 0.457 120.668 120.200 0.018 0.000 2.107 259 E HA -0.101 4.250 4.350 0.002 0.000 0.191 259 E C 1.707 178.277 176.600 -0.049 0.000 0.982 259 E CA 0.765 57.151 56.400 -0.024 0.000 0.809 259 E CB -0.122 29.538 29.700 -0.067 0.000 0.756 259 E HN 0.155 nan 8.360 nan 0.000 0.459 260 I N 0.391 120.938 120.570 -0.039 0.000 2.179 260 I HA -0.253 3.918 4.170 0.002 0.000 0.242 260 I C 2.177 178.334 176.117 0.065 0.000 1.088 260 I CA 1.264 62.539 61.300 -0.043 0.000 1.357 260 I CB -1.196 36.813 38.000 0.015 0.000 1.051 260 I HN 0.222 nan 8.210 nan 0.000 0.409 261 Y N 2.130 122.432 120.300 0.002 0.000 2.128 261 Y HA -0.272 4.279 4.550 0.002 0.000 0.284 261 Y C 2.962 178.909 175.900 0.077 0.000 1.154 261 Y CA 2.101 60.221 58.100 0.034 0.000 1.149 261 Y CB -0.461 37.996 38.460 -0.006 0.000 0.976 261 Y HN 0.035 nan 8.280 nan 0.000 0.505 262 R N 0.302 120.817 120.500 0.024 0.000 2.083 262 R HA -0.215 4.126 4.340 0.002 0.000 0.237 262 R C 2.379 178.633 176.300 -0.075 0.000 1.137 262 R CA 1.991 58.078 56.100 -0.022 0.000 0.951 262 R CB -0.276 30.034 30.300 0.017 0.000 0.851 262 R HN 0.341 nan 8.270 nan 0.000 0.434 263 R N 0.501 120.963 120.500 -0.064 0.000 2.083 263 R HA -0.139 4.203 4.340 0.002 0.000 0.237 263 R C 2.441 178.720 176.300 -0.035 0.000 1.137 263 R CA 2.161 58.233 56.100 -0.047 0.000 0.951 263 R CB -0.555 29.738 30.300 -0.010 0.000 0.851 263 R HN 0.490 nan 8.270 nan 0.000 0.434 264 I N -2.808 117.749 120.570 -0.021 0.000 3.059 264 I HA -0.008 4.163 4.170 0.002 0.000 0.270 264 I C 1.829 177.887 176.117 -0.098 0.000 1.238 264 I CA 0.944 62.228 61.300 -0.026 0.000 1.478 264 I CB -0.148 37.880 38.000 0.047 0.000 1.097 264 I HN -0.024 nan 8.210 nan 0.000 0.455 265 F N 2.077 121.804 119.950 -0.373 0.000 2.188 265 F HA 0.135 4.663 4.527 0.002 0.000 0.289 265 F C 2.371 178.027 175.800 -0.239 0.000 1.082 265 F CA 1.270 59.026 58.000 -0.408 0.000 1.282 265 F CB -0.095 38.427 39.000 -0.796 0.000 1.060 265 F HN -0.189 nan 8.300 nan 0.000 0.493 266 K N 0.196 120.440 120.400 -0.260 0.000 2.076 266 K HA 0.090 4.411 4.320 0.002 0.000 0.204 266 K C 0.207 176.649 176.600 -0.265 0.000 1.051 266 K CA 1.374 57.492 56.287 -0.282 0.000 0.949 266 K CB -0.026 32.413 32.500 -0.101 0.000 0.726 266 K HN 0.346 nan 8.250 nan 0.000 0.443 267 I N 1.040 121.474 120.570 -0.226 0.000 2.956 267 I HA 0.179 4.350 4.170 0.002 0.000 0.311 267 I C -2.147 173.870 176.117 -0.166 0.000 1.436 267 I CA -1.514 59.672 61.300 -0.190 0.000 0.872 267 I CB 1.557 39.430 38.000 -0.211 0.000 2.099 267 I HN -0.092 nan 8.210 nan 0.000 0.624 268 P HA -0.208 nan 4.420 nan 0.000 0.217 268 P C 1.091 178.203 177.300 -0.314 0.000 1.148 268 P CA 1.563 64.540 63.100 -0.204 0.000 0.828 268 P CB 0.198 31.771 31.700 -0.211 0.000 0.783 269 Q N -0.081 119.506 119.800 -0.354 0.000 2.234 269 Q HA -0.028 4.313 4.340 0.002 0.000 0.206 269 Q C 2.181 178.096 176.000 -0.141 0.000 0.980 269 Q CA 1.747 57.298 55.803 -0.420 0.000 0.869 269 Q CB -1.429 27.207 28.738 -0.171 0.000 0.912 269 Q HN 0.310 nan 8.270 nan 0.000 0.436 270 G N -0.388 108.369 108.800 -0.073 0.000 3.434 270 G HA2 0.110 4.071 3.960 0.002 0.000 0.258 270 G HA3 0.110 4.071 3.960 0.002 0.000 0.258 270 G C -0.276 174.621 174.900 -0.005 0.000 1.128 270 G CA -0.378 44.750 45.100 0.046 0.000 0.792 270 G HN -0.007 nan 8.290 nan 0.000 0.539 271 Q N -0.012 119.685 119.800 -0.171 0.000 2.413 271 Q HA 0.639 4.981 4.340 0.002 0.000 0.276 271 Q C -1.709 173.984 176.000 -0.512 0.000 1.099 271 Q CA -0.781 54.919 55.803 -0.172 0.000 0.814 271 Q CB 2.247 30.964 28.738 -0.035 0.000 1.379 271 Q HN 0.104 nan 8.270 nan 0.000 0.436 272 F N 0.526 120.395 119.950 -0.135 0.000 2.569 272 F HA 0.461 4.989 4.527 0.001 0.000 0.312 272 F C -0.485 175.187 175.800 -0.212 0.000 1.109 272 F CA -0.881 57.007 58.000 -0.187 0.000 0.919 272 F CB 1.517 40.401 39.000 -0.192 0.000 1.211 272 F HN 0.319 nan 8.300 nan 0.000 0.446 273 I N 3.568 124.143 120.570 0.009 0.000 2.392 273 I HA 0.394 4.565 4.170 0.002 0.000 0.295 273 I C -0.959 175.145 176.117 -0.022 0.000 0.985 273 I CA -0.726 60.559 61.300 -0.025 0.000 1.221 273 I CB 1.512 39.508 38.000 -0.007 0.000 1.366 273 I HN 0.360 nan 8.210 nan 0.000 0.467 274 L N 7.234 128.440 121.223 -0.028 0.000 2.287 274 L HA 0.500 4.841 4.340 0.002 0.000 0.287 274 L C -0.469 176.428 176.870 0.044 0.000 1.022 274 L CA 0.074 54.904 54.840 -0.017 0.000 0.814 274 L CB 0.684 42.714 42.059 -0.050 0.000 1.217 274 L HN 0.575 nan 8.230 nan 0.000 0.420 275 E N 4.533 124.775 120.200 0.071 0.000 2.183 275 E HA 0.451 4.802 4.350 0.002 0.000 0.271 275 E C -1.512 175.154 176.600 0.111 0.000 0.919 275 E CA -0.923 55.526 56.400 0.082 0.000 0.781 275 E CB 2.618 32.354 29.700 0.061 0.000 1.140 275 E HN 0.400 nan 8.360 nan 0.000 0.402 276 L N 4.101 125.360 121.223 0.059 0.000 2.319 276 L HA 0.273 4.614 4.340 0.002 0.000 0.281 276 L C -0.001 176.851 176.870 -0.030 0.000 1.005 276 L CA 0.211 55.015 54.840 -0.061 0.000 0.828 276 L CB 0.077 42.066 42.059 -0.116 0.000 1.227 276 L HN 0.567 nan 8.230 nan 0.000 0.415 277 E N 2.267 122.462 120.200 -0.008 0.000 3.180 277 E HA -0.337 4.015 4.350 0.002 0.000 0.321 277 E C 0.474 177.083 176.600 0.014 0.000 1.452 277 E CA 1.710 58.107 56.400 -0.006 0.000 1.710 277 E CB -0.718 28.961 29.700 -0.034 0.000 1.867 277 E HN 0.813 nan 8.360 nan 0.000 0.513 278 D N 1.238 121.638 120.400 0.000 0.000 2.224 278 D HA -0.012 4.629 4.640 0.002 0.000 0.205 278 D C 0.886 177.198 176.300 0.021 0.000 0.965 278 D CA 1.000 55.006 54.000 0.011 0.000 0.852 278 D CB 0.090 40.892 40.800 0.003 0.000 0.947 278 D HN -0.018 nan 8.370 nan 0.000 0.494 279 K N 1.072 121.483 120.400 0.018 0.000 2.270 279 K HA 0.226 4.547 4.320 0.002 0.000 0.276 279 K C -0.203 176.419 176.600 0.036 0.000 1.023 279 K CA -0.310 55.992 56.287 0.024 0.000 0.955 279 K CB 0.738 33.248 32.500 0.016 0.000 0.975 279 K HN 0.074 nan 8.250 nan 0.000 0.471 280 I N 4.663 125.257 120.570 0.040 0.000 2.352 280 I HA -0.028 4.143 4.170 0.002 0.000 0.290 280 I C 1.308 177.452 176.117 0.046 0.000 1.036 280 I CA -0.174 61.153 61.300 0.045 0.000 1.336 280 I CB 0.951 38.980 38.000 0.048 0.000 1.407 280 I HN 0.410 nan 8.210 nan 0.000 0.497 281 V N 2.451 122.395 119.914 0.051 0.000 3.548 281 V HA 0.605 4.726 4.120 0.002 0.000 0.279 281 V C 0.514 176.623 176.094 0.026 0.000 1.446 281 V CA 0.151 62.480 62.300 0.048 0.000 1.023 281 V CB 0.277 32.152 31.823 0.086 0.000 0.820 281 V HN 0.741 nan 8.190 nan 0.000 0.438 282 G N -0.650 108.159 108.800 0.016 0.000 2.703 282 G HA2 0.841 4.802 3.960 0.002 0.000 0.294 282 G HA3 0.841 4.802 3.960 0.002 0.000 0.294 282 G C -1.425 173.454 174.900 -0.035 0.000 1.451 282 G CA -0.116 44.976 45.100 -0.014 0.000 0.869 282 G HN 1.119 nan 8.290 nan 0.000 0.516 283 A N 0.296 123.080 122.820 -0.059 0.000 2.547 283 A HA 0.802 5.123 4.320 0.002 0.000 0.297 283 A C -1.629 175.819 177.584 -0.228 0.000 1.056 283 A CA -0.502 51.417 52.037 -0.196 0.000 0.688 283 A CB 1.629 20.448 19.000 -0.301 0.000 1.282 283 A HN 1.498 nan 8.150 nan 0.000 0.400 284 I N 1.306 121.708 120.570 -0.280 0.000 2.498 284 I HA 0.718 4.890 4.170 0.002 0.000 0.290 284 I C -1.815 174.191 176.117 -0.186 0.000 1.032 284 I CA -0.668 60.562 61.300 -0.118 0.000 1.073 284 I CB 1.321 39.355 38.000 0.056 0.000 1.251 284 I HN 0.674 nan 8.210 nan 0.000 0.426 285 Y N 5.037 125.424 120.300 0.145 0.000 2.468 285 Y HA 0.731 5.282 4.550 0.002 0.000 0.342 285 Y C 0.167 176.132 175.900 0.109 0.000 1.021 285 Y CA -0.510 57.655 58.100 0.108 0.000 1.079 285 Y CB 2.208 40.719 38.460 0.086 0.000 1.226 285 Y HN 0.567 nan 8.280 nan 0.000 0.460 286 S N 1.448 117.299 115.700 0.252 0.000 2.596 286 S HA 0.810 5.281 4.470 0.002 0.000 0.270 286 S C -1.477 173.193 174.600 0.116 0.000 1.155 286 S CA -1.004 57.302 58.200 0.176 0.000 0.827 286 S CB 2.526 65.831 63.200 0.175 0.000 1.130 286 S HN 0.731 nan 8.310 nan 0.000 0.467 287 Q N 0.213 120.080 119.800 0.110 0.000 2.626 287 Q HA 0.672 5.013 4.340 0.002 0.000 0.300 287 Q C -1.568 174.540 176.000 0.180 0.000 0.988 287 Q CA -1.259 54.609 55.803 0.108 0.000 0.761 287 Q CB 1.460 30.238 28.738 0.067 0.000 1.494 287 Q HN 0.707 nan 8.270 nan 0.000 0.439 288 R N 0.878 121.560 120.500 0.305 0.000 2.445 288 R HA 0.658 4.999 4.340 0.002 0.000 0.308 288 R C -0.423 175.945 176.300 0.113 0.000 0.961 288 R CA -0.457 55.749 56.100 0.177 0.000 0.862 288 R CB 1.381 31.756 30.300 0.125 0.000 1.144 288 R HN 0.711 nan 8.270 nan 0.000 0.447 289 I N -2.284 118.322 120.570 0.060 0.000 3.206 289 I HA 0.455 4.627 4.170 0.002 0.000 0.313 289 I C -0.090 176.029 176.117 0.004 0.000 1.103 289 I CA -0.946 60.370 61.300 0.027 0.000 0.985 289 I CB 2.142 40.171 38.000 0.049 0.000 1.240 289 I HN 0.333 nan 8.210 nan 0.000 0.464 290 D N 1.113 121.510 120.400 -0.005 0.000 2.162 290 D HA 0.021 4.662 4.640 0.002 0.000 0.203 290 D C -0.244 176.054 176.300 -0.002 0.000 0.967 290 D CA 1.451 55.445 54.000 -0.010 0.000 0.840 290 D CB 0.011 40.802 40.800 -0.016 0.000 0.972 290 D HN 0.781 nan 8.370 nan 0.000 0.482 291 N N -2.474 116.229 118.700 0.004 0.000 3.043 291 N HA 0.151 4.892 4.740 0.002 0.000 0.243 291 N C -2.826 172.690 175.510 0.009 0.000 1.347 291 N CA -0.979 52.074 53.050 0.005 0.000 0.896 291 N CB 1.203 39.690 38.487 -0.000 0.000 1.501 291 N HN -0.383 nan 8.380 nan 0.000 0.504 292 P HA -0.009 nan 4.420 nan 0.000 0.233 292 P C 0.631 177.933 177.300 0.004 0.000 1.167 292 P CA 0.944 64.046 63.100 0.003 0.000 0.770 292 P CB 0.275 31.970 31.700 -0.009 0.000 0.837 293 Q N -0.328 119.474 119.800 0.004 0.000 2.170 293 Q HA -0.054 4.288 4.340 0.002 0.000 0.203 293 Q C 1.946 177.954 176.000 0.014 0.000 0.976 293 Q CA 1.059 56.865 55.803 0.005 0.000 0.858 293 Q CB -1.029 27.711 28.738 0.002 0.000 0.907 293 Q HN 0.266 nan 8.270 nan 0.000 0.433 294 L N -0.139 121.095 121.223 0.018 0.000 2.450 294 L HA -0.150 4.191 4.340 0.002 0.000 0.224 294 L C 1.519 178.415 176.870 0.043 0.000 1.149 294 L CA 0.618 55.473 54.840 0.026 0.000 0.816 294 L CB -0.293 41.780 42.059 0.024 0.000 0.932 294 L HN 0.279 nan 8.230 nan 0.000 0.449 295 L N -1.455 119.798 121.223 0.049 0.000 2.446 295 L HA 0.025 4.367 4.340 0.002 0.000 0.219 295 L C 0.278 177.198 176.870 0.085 0.000 1.116 295 L CA -0.104 54.788 54.840 0.086 0.000 0.844 295 L CB -0.287 41.814 42.059 0.070 0.000 0.970 295 L HN 0.108 nan 8.230 nan 0.000 0.457 296 D N 1.951 122.380 120.400 0.047 0.000 2.487 296 D HA -0.026 4.615 4.640 0.002 0.000 0.243 296 D C 0.518 176.846 176.300 0.046 0.000 1.154 296 D CA 0.499 54.523 54.000 0.039 0.000 0.876 296 D CB 0.257 41.070 40.800 0.021 0.000 1.161 296 D HN 0.134 nan 8.370 nan 0.000 0.478 297 N N 0.837 119.568 118.700 0.052 0.000 2.782 297 N HA -0.179 4.562 4.740 0.002 0.000 0.251 297 N C -0.588 174.945 175.510 0.037 0.000 1.101 297 N CA 0.788 53.862 53.050 0.041 0.000 0.764 297 N CB -0.575 37.926 38.487 0.024 0.000 1.122 297 N HN 0.448 nan 8.380 nan 0.000 0.561 298 K N 1.092 121.529 120.400 0.062 0.000 2.156 298 K HA 0.443 4.764 4.320 0.002 0.000 0.254 298 K C 0.901 177.472 176.600 -0.047 0.000 0.950 298 K CA -0.336 55.962 56.287 0.020 0.000 0.849 298 K CB 1.805 34.330 32.500 0.041 0.000 1.100 298 K HN 0.232 nan 8.250 nan 0.000 0.434 299 T N -2.624 111.845 114.554 -0.141 0.000 2.902 299 T HA 0.110 4.461 4.350 0.002 0.000 0.280 299 T C 1.708 176.112 174.700 -0.494 0.000 0.992 299 T CA -0.784 61.144 62.100 -0.288 0.000 1.015 299 T CB 0.628 69.391 68.868 -0.175 0.000 1.044 299 T HN 0.780 nan 8.240 nan 0.000 0.520 300 C N 0.122 118.980 119.300 -0.738 0.000 2.419 300 C HA -0.002 4.459 4.460 0.002 0.000 0.281 300 C C 2.712 177.513 174.990 -0.315 0.000 1.336 300 C CA 0.744 59.331 59.018 -0.719 0.000 1.770 300 C CB -2.305 25.068 27.740 -0.613 0.000 1.929 300 C HN 1.030 nan 8.230 nan 0.000 0.509 301 T N -1.883 112.535 114.554 -0.227 0.000 3.085 301 T HA -0.055 4.296 4.350 0.002 0.000 0.263 301 T C 1.644 176.284 174.700 -0.101 0.000 1.127 301 T CA 1.161 63.181 62.100 -0.133 0.000 1.103 301 T CB -0.499 68.310 68.868 -0.098 0.000 0.921 301 T HN 0.747 nan 8.240 nan 0.000 0.510 302 Q N 0.787 120.517 119.800 -0.118 0.000 2.302 302 Q HA 0.074 4.415 4.340 0.002 0.000 0.202 302 Q C 2.677 178.651 176.000 -0.043 0.000 0.936 302 Q CA 1.000 56.762 55.803 -0.068 0.000 0.886 302 Q CB -0.195 28.506 28.738 -0.062 0.000 0.986 302 Q HN 0.652 nan 8.270 nan 0.000 0.487 303 V N -1.105 118.772 119.914 -0.062 0.000 2.392 303 V HA -0.152 3.969 4.120 0.002 0.000 0.249 303 V C -0.888 175.223 176.094 0.029 0.000 1.059 303 V CA 1.226 63.529 62.300 0.005 0.000 1.051 303 V CB -2.213 29.640 31.823 0.050 0.000 0.658 303 V HN 0.136 nan 8.190 nan 0.000 0.455 304 P HA -0.106 nan 4.420 nan 0.000 0.218 304 P C 1.726 179.061 177.300 0.059 0.000 1.146 304 P CA 1.167 64.283 63.100 0.027 0.000 0.813 304 P CB -0.193 31.507 31.700 0.001 0.000 0.778 305 L N -1.923 119.324 121.223 0.040 0.000 2.465 305 L HA -0.035 4.306 4.340 0.002 0.000 0.224 305 L C 2.030 178.932 176.870 0.054 0.000 1.145 305 L CA 1.344 56.211 54.840 0.045 0.000 0.834 305 L CB -1.363 40.709 42.059 0.022 0.000 0.944 305 L HN 0.024 nan 8.230 nan 0.000 0.451 306 L N -1.806 119.456 121.223 0.064 0.000 2.509 306 L HA -0.011 4.330 4.340 0.002 0.000 0.222 306 L C 0.665 177.575 176.870 0.068 0.000 1.123 306 L CA -0.198 54.675 54.840 0.056 0.000 0.856 306 L CB -0.432 41.662 42.059 0.058 0.000 0.985 306 L HN 0.211 nan 8.230 nan 0.000 0.456 307 H N 0.574 119.653 119.070 0.016 0.000 3.004 307 H HA 0.084 4.642 4.556 0.002 0.000 0.316 307 H C -0.087 175.247 175.328 0.009 0.000 1.014 307 H CA 0.414 56.471 56.048 0.015 0.000 1.454 307 H CB 0.616 30.387 29.762 0.015 0.000 1.472 307 H HN -0.099 nan 8.280 nan 0.000 0.571 308 T N 2.835 116.990 114.554 -0.666 0.000 2.876 308 T HA 0.145 4.496 4.350 0.002 0.000 0.289 308 T C 0.987 175.293 174.700 -0.658 0.000 1.014 308 T CA -0.651 61.101 62.100 -0.579 0.000 0.986 308 T CB 1.436 70.167 68.868 -0.230 0.000 1.021 308 T HN 0.894 nan 8.240 nan 0.000 0.458 309 E N 1.859 121.807 120.200 -0.419 0.000 2.204 309 E HA -0.076 4.275 4.350 0.002 0.000 0.195 309 E C 1.412 177.959 176.600 -0.088 0.000 0.990 309 E CA 1.378 57.679 56.400 -0.164 0.000 0.821 309 E CB 0.107 29.775 29.700 -0.054 0.000 0.750 309 E HN 0.676 nan 8.360 nan 0.000 0.477 310 S N -0.844 114.796 115.700 -0.099 0.000 2.572 310 S HA 0.240 4.711 4.470 0.002 0.000 0.228 310 S C 0.787 175.355 174.600 -0.054 0.000 0.963 310 S CA -0.197 57.967 58.200 -0.060 0.000 0.939 310 S CB 0.698 63.867 63.200 -0.051 0.000 0.804 310 S HN 0.224 nan 8.310 nan 0.000 0.480 311 G N 1.527 110.286 108.800 -0.067 0.000 2.305 311 G HA2 0.308 4.269 3.960 0.002 0.000 0.243 311 G HA3 0.308 4.269 3.960 0.002 0.000 0.243 311 G C 0.896 175.786 174.900 -0.017 0.000 1.288 311 G CA 0.029 45.104 45.100 -0.041 0.000 0.901 311 G HN 0.804 nan 8.290 nan 0.000 0.516 312 V N 1.007 120.912 119.914 -0.015 0.000 3.217 312 V HA 0.121 4.242 4.120 0.002 0.000 0.264 312 V C 0.817 176.909 176.094 -0.003 0.000 1.135 312 V CA 0.384 62.676 62.300 -0.012 0.000 1.142 312 V CB -0.604 31.210 31.823 -0.015 0.000 0.754 312 V HN 0.316 nan 8.190 nan 0.000 0.484 313 V N 0.963 120.882 119.914 0.008 0.000 2.417 313 V HA 0.440 4.561 4.120 0.002 0.000 0.291 313 V C -0.057 176.062 176.094 0.041 0.000 1.024 313 V CA -0.534 61.779 62.300 0.021 0.000 0.861 313 V CB 1.701 33.537 31.823 0.022 0.000 0.985 313 V HN 0.163 nan 8.190 nan 0.000 0.436 314 V N 5.176 125.119 119.914 0.048 0.000 2.406 314 V HA 0.278 4.399 4.120 0.002 0.000 0.272 314 V C 0.240 176.384 176.094 0.083 0.000 1.043 314 V CA -0.211 62.132 62.300 0.071 0.000 0.915 314 V CB 1.302 33.166 31.823 0.068 0.000 0.988 314 V HN 0.955 nan 8.190 nan 0.000 0.466 315 Q N 5.442 125.300 119.800 0.096 0.000 2.368 315 Q HA 0.453 4.794 4.340 0.002 0.000 0.256 315 Q C -0.982 175.090 176.000 0.120 0.000 0.980 315 Q CA -0.621 55.242 55.803 0.099 0.000 0.887 315 Q CB 0.938 29.734 28.738 0.096 0.000 1.221 315 Q HN 0.715 nan 8.270 nan 0.000 0.458 316 L N 5.569 126.869 121.223 0.129 0.000 2.410 316 L HA 0.073 4.414 4.340 0.002 0.000 0.273 316 L C 0.823 177.791 176.870 0.164 0.000 1.144 316 L CA -0.060 54.875 54.840 0.159 0.000 0.863 316 L CB 0.457 42.617 42.059 0.169 0.000 1.140 316 L HN 0.774 nan 8.230 nan 0.000 0.463 317 L N 3.377 124.713 121.223 0.188 0.000 2.316 317 L HA 0.369 4.710 4.340 0.002 0.000 0.207 317 L C 0.728 177.709 176.870 0.184 0.000 1.070 317 L CA 0.366 55.304 54.840 0.163 0.000 0.820 317 L CB 0.133 42.269 42.059 0.129 0.000 0.992 317 L HN 0.792 nan 8.230 nan 0.000 0.466 318 A N -0.785 122.205 122.820 0.284 0.000 2.599 318 A HA 0.645 4.966 4.320 0.002 0.000 0.294 318 A C -1.599 176.218 177.584 0.388 0.000 1.055 318 A CA -0.443 51.798 52.037 0.341 0.000 0.683 318 A CB 1.380 20.577 19.000 0.329 0.000 1.278 318 A HN -0.229 nan 8.150 nan 0.000 0.412 319 V N 2.100 122.244 119.914 0.383 0.000 2.483 319 V HA 0.533 4.654 4.120 0.002 0.000 0.297 319 V C -0.995 175.261 176.094 0.269 0.000 1.027 319 V CA -0.882 61.583 62.300 0.275 0.000 0.855 319 V CB 1.807 33.768 31.823 0.230 0.000 0.995 319 V HN 0.757 nan 8.190 nan 0.000 0.424 320 N N 4.912 123.722 118.700 0.183 0.000 2.442 320 N HA 0.624 5.365 4.740 0.002 0.000 0.274 320 N C -1.185 174.328 175.510 0.004 0.000 1.002 320 N CA -0.450 52.676 53.050 0.126 0.000 0.910 320 N CB 2.143 40.769 38.487 0.231 0.000 1.244 320 N HN 0.455 nan 8.380 nan 0.000 0.492 321 I N 2.213 122.737 120.570 -0.077 0.000 2.436 321 I HA 0.265 4.437 4.170 0.002 0.000 0.289 321 I C 0.087 176.142 176.117 -0.102 0.000 1.010 321 I CA -0.870 60.375 61.300 -0.091 0.000 1.098 321 I CB 1.718 39.641 38.000 -0.129 0.000 1.266 321 I HN 0.294 nan 8.210 nan 0.000 0.434 322 L N 9.993 131.181 121.223 -0.059 0.000 2.628 322 L HA 0.062 4.403 4.340 0.002 0.000 0.274 322 L C -1.375 175.450 176.870 -0.075 0.000 1.209 322 L CA -0.189 54.619 54.840 -0.052 0.000 0.930 322 L CB 0.151 42.200 42.059 -0.015 0.000 1.183 322 L HN 0.377 nan 8.230 nan 0.000 0.492 323 P HA -0.267 nan 4.420 nan 0.000 0.218 323 P C 1.061 178.319 177.300 -0.070 0.000 1.154 323 P CA 1.958 64.997 63.100 -0.101 0.000 0.872 323 P CB 0.016 31.658 31.700 -0.096 0.000 0.790 324 E N -0.454 119.718 120.200 -0.046 0.000 2.265 324 E HA -0.128 4.223 4.350 0.002 0.000 0.196 324 E C 1.331 177.915 176.600 -0.027 0.000 0.996 324 E CA 0.914 57.295 56.400 -0.031 0.000 0.832 324 E CB -0.850 28.839 29.700 -0.018 0.000 0.756 324 E HN 0.276 nan 8.360 nan 0.000 0.491 325 L N 0.932 122.138 121.223 -0.029 0.000 2.769 325 L HA 0.214 4.555 4.340 0.002 0.000 0.240 325 L C 0.754 177.595 176.870 -0.048 0.000 1.163 325 L CA -0.330 54.501 54.840 -0.016 0.000 0.962 325 L CB 0.171 42.242 42.059 0.019 0.000 1.258 325 L HN 0.094 nan 8.230 nan 0.000 0.513 326 Q N 0.498 120.254 119.800 -0.073 0.000 2.396 326 Q HA 0.128 4.469 4.340 0.002 0.000 0.221 326 Q C 0.154 176.102 176.000 -0.086 0.000 1.025 326 Q CA -0.380 55.362 55.803 -0.102 0.000 0.946 326 Q CB 0.457 29.117 28.738 -0.129 0.000 1.224 326 Q HN 0.202 nan 8.270 nan 0.000 0.539 327 N N 0.860 119.502 118.700 -0.097 0.000 2.740 327 N HA -0.211 4.530 4.740 0.002 0.000 0.248 327 N C -0.480 174.991 175.510 -0.066 0.000 1.062 327 N CA 0.928 53.933 53.050 -0.075 0.000 0.704 327 N CB -0.780 37.670 38.487 -0.061 0.000 0.968 327 N HN 0.643 nan 8.380 nan 0.000 0.547 328 Q N -1.334 118.422 119.800 -0.073 0.000 2.113 328 Q HA 0.284 4.625 4.340 0.002 0.000 0.225 328 Q C 1.183 177.129 176.000 -0.090 0.000 0.786 328 Q CA 0.487 56.245 55.803 -0.076 0.000 0.989 328 Q CB 1.072 29.777 28.738 -0.056 0.000 1.174 328 Q HN 0.479 nan 8.270 nan 0.000 0.470 329 G N 0.976 109.731 108.800 -0.076 0.000 2.159 329 G HA2 -0.262 3.699 3.960 0.002 0.000 0.227 329 G HA3 -0.262 3.699 3.960 0.002 0.000 0.227 329 G C 0.636 175.489 174.900 -0.079 0.000 0.986 329 G CA 0.189 45.255 45.100 -0.055 0.000 0.651 329 G HN 0.280 nan 8.290 nan 0.000 0.523 330 L N 0.418 121.566 121.223 -0.124 0.000 2.044 330 L HA 0.131 4.472 4.340 0.002 0.000 0.205 330 L C 3.142 179.950 176.870 -0.103 0.000 1.075 330 L CA 1.724 56.459 54.840 -0.176 0.000 0.747 330 L CB -0.885 41.045 42.059 -0.214 0.000 0.903 330 L HN 0.334 nan 8.230 nan 0.000 0.435 331 G N 0.188 108.937 108.800 -0.086 0.000 2.553 331 G HA2 -0.417 3.544 3.960 0.002 0.000 0.218 331 G HA3 -0.417 3.544 3.960 0.002 0.000 0.218 331 G C 1.163 176.200 174.900 0.227 0.000 1.195 331 G CA 1.350 46.435 45.100 -0.025 0.000 0.779 331 G HN 0.392 nan 8.290 nan 0.000 0.577 332 D N 0.542 121.128 120.400 0.309 0.000 2.137 332 D HA -0.164 4.477 4.640 0.002 0.000 0.189 332 D C 2.649 179.020 176.300 0.118 0.000 0.998 332 D CA 1.396 55.593 54.000 0.328 0.000 0.839 332 D CB -0.305 40.684 40.800 0.315 0.000 0.962 332 D HN 0.300 nan 8.370 nan 0.000 0.446 333 R N -0.898 119.624 120.500 0.037 0.000 2.081 333 R HA -0.065 4.276 4.340 0.002 0.000 0.235 333 R C 2.369 178.642 176.300 -0.044 0.000 1.131 333 R CA 0.920 57.005 56.100 -0.023 0.000 0.960 333 R CB -0.511 29.728 30.300 -0.103 0.000 0.856 333 R HN 0.223 nan 8.270 nan 0.000 0.436 334 L N 0.296 121.479 121.223 -0.067 0.000 2.017 334 L HA -0.129 4.212 4.340 0.002 0.000 0.208 334 L C 1.991 178.844 176.870 -0.029 0.000 1.073 334 L CA 1.425 56.224 54.840 -0.069 0.000 0.745 334 L CB -0.529 41.489 42.059 -0.069 0.000 0.894 334 L HN 0.154 nan 8.230 nan 0.000 0.432 335 L N -0.847 120.334 121.223 -0.069 0.000 2.017 335 L HA -0.173 4.169 4.340 0.002 0.000 0.208 335 L C 2.472 179.217 176.870 -0.209 0.000 1.073 335 L CA 1.704 56.430 54.840 -0.191 0.000 0.745 335 L CB -0.765 41.020 42.059 -0.456 0.000 0.894 335 L HN 0.262 nan 8.230 nan 0.000 0.432 336 E N -0.803 119.307 120.200 -0.150 0.000 2.085 336 E HA -0.279 4.072 4.350 0.002 0.000 0.194 336 E C 2.129 178.706 176.600 -0.038 0.000 0.994 336 E CA 1.571 57.939 56.400 -0.053 0.000 0.801 336 E CB -0.478 29.251 29.700 0.048 0.000 0.743 336 E HN 0.563 nan 8.360 nan 0.000 0.453 337 F N 0.955 120.809 119.950 -0.161 0.000 2.102 337 F HA -0.238 4.290 4.527 0.002 0.000 0.298 337 F C 2.472 178.156 175.800 -0.193 0.000 1.105 337 F CA 1.726 59.605 58.000 -0.203 0.000 1.239 337 F CB -0.298 38.512 39.000 -0.316 0.000 0.991 337 F HN 0.003 nan 8.300 nan 0.000 0.474 338 M N 0.234 119.748 119.600 -0.144 0.000 2.080 338 M HA -0.189 4.292 4.480 0.002 0.000 0.260 338 M C 1.840 178.065 176.300 -0.125 0.000 1.068 338 M CA 1.768 56.998 55.300 -0.116 0.000 1.109 338 M CB -0.900 31.707 32.600 0.011 0.000 1.342 338 M HN 0.205 nan 8.290 nan 0.000 0.405 339 L N 0.199 121.314 121.223 -0.180 0.000 2.012 339 L HA -0.220 4.121 4.340 0.002 0.000 0.210 339 L C 2.583 179.358 176.870 -0.158 0.000 1.073 339 L CA 1.865 56.586 54.840 -0.199 0.000 0.748 339 L CB -1.621 40.282 42.059 -0.260 0.000 0.891 339 L HN 0.440 nan 8.230 nan 0.000 0.431 340 Q N -1.982 117.711 119.800 -0.177 0.000 2.167 340 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 340 Q C 2.184 178.054 176.000 -0.216 0.000 0.970 340 Q CA 1.184 56.884 55.803 -0.172 0.000 0.855 340 Q CB -0.260 28.385 28.738 -0.154 0.000 0.911 340 Q HN 0.558 nan 8.270 nan 0.000 0.438 341 Y N 0.109 120.132 120.300 -0.462 0.000 2.181 341 Y HA -0.246 4.305 4.550 0.002 0.000 0.288 341 Y C 2.372 178.176 175.900 -0.160 0.000 1.146 341 Y CA 1.431 59.294 58.100 -0.395 0.000 1.164 341 Y CB -0.344 37.778 38.460 -0.563 0.000 0.982 341 Y HN 0.117 nan 8.280 nan 0.000 0.515 342 C N 0.222 119.447 119.300 -0.125 0.000 2.440 342 C HA -0.031 4.430 4.460 0.002 0.000 0.278 342 C C 3.028 177.919 174.990 -0.165 0.000 1.295 342 C CA 0.830 59.770 59.018 -0.130 0.000 1.738 342 C CB -1.767 25.956 27.740 -0.029 0.000 1.987 342 C HN 0.718 nan 8.230 nan 0.000 0.492 343 A N -0.231 122.496 122.820 -0.155 0.000 1.940 343 A HA -0.271 4.050 4.320 0.002 0.000 0.219 343 A C 2.158 179.653 177.584 -0.148 0.000 1.176 343 A CA 1.654 53.609 52.037 -0.137 0.000 0.631 343 A CB -0.620 18.307 19.000 -0.122 0.000 0.814 343 A HN 0.720 nan 8.150 nan 0.000 0.446 344 Q N -0.810 118.870 119.800 -0.199 0.000 2.425 344 Q HA 0.179 4.521 4.340 0.002 0.000 0.204 344 Q C -0.307 175.565 176.000 -0.213 0.000 0.933 344 Q CA -0.186 55.504 55.803 -0.189 0.000 0.939 344 Q CB -0.006 28.620 28.738 -0.185 0.000 1.044 344 Q HN 0.678 nan 8.270 nan 0.000 0.513 345 I N 1.224 121.639 120.570 -0.257 0.000 2.471 345 I HA -0.021 4.150 4.170 0.002 0.000 0.286 345 I C 0.485 176.530 176.117 -0.121 0.000 1.079 345 I CA -0.094 61.081 61.300 -0.209 0.000 1.398 345 I CB 1.117 38.992 38.000 -0.209 0.000 1.403 345 I HN -0.084 nan 8.210 nan 0.000 0.530 346 S N 4.378 120.023 115.700 -0.092 0.000 2.533 346 S HA 0.357 4.828 4.470 0.002 0.000 0.282 346 S C 0.986 175.555 174.600 -0.052 0.000 1.304 346 S CA 0.794 58.956 58.200 -0.064 0.000 1.063 346 S CB 0.452 63.622 63.200 -0.050 0.000 0.881 346 S HN 1.036 nan 8.310 nan 0.000 0.493 347 G N 3.060 111.832 108.800 -0.045 0.000 2.279 347 G HA2 -0.233 3.728 3.960 0.002 0.000 0.223 347 G HA3 -0.233 3.728 3.960 0.002 0.000 0.223 347 G C 0.094 174.973 174.900 -0.035 0.000 1.015 347 G CA -0.057 45.021 45.100 -0.036 0.000 0.621 347 G HN 0.872 nan 8.290 nan 0.000 0.506 348 V N 1.687 121.576 119.914 -0.042 0.000 2.521 348 V HA 0.336 4.458 4.120 0.002 0.000 0.286 348 V C 1.213 177.283 176.094 -0.039 0.000 1.034 348 V CA 1.274 63.552 62.300 -0.037 0.000 1.045 348 V CB 1.273 33.068 31.823 -0.046 0.000 0.974 348 V HN 0.546 nan 8.190 nan 0.000 0.480 349 E N 3.161 123.344 120.200 -0.028 0.000 2.413 349 E HA 0.244 4.595 4.350 0.002 0.000 0.203 349 E C 0.386 176.970 176.600 -0.026 0.000 0.957 349 E CA 0.063 56.446 56.400 -0.030 0.000 0.950 349 E CB 0.880 30.566 29.700 -0.023 0.000 0.957 349 E HN 0.563 nan 8.360 nan 0.000 0.497 350 K N 0.728 121.121 120.400 -0.012 0.000 2.562 350 K HA 0.385 4.706 4.320 0.002 0.000 0.267 350 K C -1.875 174.743 176.600 0.029 0.000 0.938 350 K CA -0.477 55.814 56.287 0.007 0.000 0.840 350 K CB 2.721 35.225 32.500 0.007 0.000 1.390 350 K HN -0.188 nan 8.250 nan 0.000 0.428 351 V N 3.684 123.639 119.914 0.068 0.000 2.487 351 V HA 0.494 4.616 4.120 0.002 0.000 0.298 351 V C -0.463 175.730 176.094 0.163 0.000 1.028 351 V CA -0.766 61.597 62.300 0.105 0.000 0.860 351 V CB 1.536 33.413 31.823 0.090 0.000 0.991 351 V HN 0.553 nan 8.190 nan 0.000 0.427 352 V N 2.051 122.037 119.914 0.119 0.000 2.914 352 V HA 1.083 5.204 4.120 0.002 0.000 0.314 352 V C -0.261 175.882 176.094 0.082 0.000 1.084 352 V CA -0.769 61.580 62.300 0.083 0.000 0.963 352 V CB 1.882 33.716 31.823 0.018 0.000 1.025 352 V HN 1.183 nan 8.190 nan 0.000 0.432 353 A N 2.472 125.302 122.820 0.017 0.000 2.449 353 A HA 0.841 5.162 4.320 0.002 0.000 0.302 353 A C -0.997 176.503 177.584 -0.141 0.000 1.048 353 A CA -0.662 51.366 52.037 -0.015 0.000 0.708 353 A CB 2.119 21.137 19.000 0.031 0.000 1.274 353 A HN 1.415 nan 8.150 nan 0.000 0.410 354 V N 2.222 122.042 119.914 -0.157 0.000 2.318 354 V HA 0.487 4.608 4.120 0.002 0.000 0.271 354 V C 0.746 176.713 176.094 -0.212 0.000 1.030 354 V CA 0.133 62.245 62.300 -0.312 0.000 0.844 354 V CB 0.667 32.087 31.823 -0.672 0.000 1.015 354 V HN 1.064 nan 8.190 nan 0.000 0.460 355 T N 5.553 119.991 114.554 -0.193 0.000 2.906 355 T HA 0.862 5.213 4.350 0.002 0.000 0.283 355 T C -0.563 174.111 174.700 -0.042 0.000 1.098 355 T CA -0.372 61.694 62.100 -0.056 0.000 0.960 355 T CB 1.108 69.968 68.868 -0.012 0.000 1.776 355 T HN 0.645 nan 8.240 nan 0.000 0.594 356 L N -1.606 119.644 121.223 0.045 0.000 2.671 356 L HA 0.748 5.089 4.340 0.002 0.000 0.259 356 L C -1.192 175.736 176.870 0.097 0.000 1.021 356 L CA -1.306 53.559 54.840 0.042 0.000 0.871 356 L CB 1.128 43.213 42.059 0.044 0.000 1.472 356 L HN 0.562 nan 8.230 nan 0.000 0.410 357 C N 0.351 119.706 119.300 0.092 0.000 2.382 357 C HA 0.492 4.953 4.460 0.002 0.000 0.363 357 C C 1.551 176.632 174.990 0.151 0.000 1.213 357 C CA -0.382 58.730 59.018 0.157 0.000 2.363 357 C CB 1.351 29.243 27.740 0.252 0.000 2.397 357 C HN 0.978 nan 8.230 nan 0.000 0.573 358 R N 0.404 121.003 120.500 0.165 0.000 2.250 358 R HA 0.115 4.456 4.340 0.002 0.000 0.194 358 R C 0.449 176.820 176.300 0.118 0.000 0.927 358 R CA 0.541 56.716 56.100 0.125 0.000 1.052 358 R CB 0.101 30.463 30.300 0.103 0.000 1.055 358 R HN 0.689 nan 8.270 nan 0.000 0.537 359 N N -0.219 118.590 118.700 0.182 0.000 2.200 359 N HA -0.029 4.712 4.740 0.002 0.000 0.224 359 N C 0.398 175.987 175.510 0.133 0.000 1.179 359 N CA -0.049 53.113 53.050 0.186 0.000 0.877 359 N CB 0.275 38.930 38.487 0.280 0.000 1.072 359 N HN 0.171 nan 8.380 nan 0.000 0.519 360 Y N 2.778 123.006 120.300 -0.120 0.000 2.207 360 Y HA -0.046 4.505 4.550 0.002 0.000 0.287 360 Y C -0.943 174.853 175.900 -0.174 0.000 1.156 360 Y CA 1.417 59.272 58.100 -0.408 0.000 1.182 360 Y CB -0.923 37.307 38.460 -0.384 0.000 0.979 360 Y HN 0.045 nan 8.280 nan 0.000 0.521 361 P HA -0.140 nan 4.420 nan 0.000 0.220 361 P C 0.857 178.026 177.300 -0.217 0.000 1.144 361 P CA 2.031 65.001 63.100 -0.216 0.000 0.800 361 P CB -0.020 31.634 31.700 -0.078 0.000 0.772 362 D N -2.583 117.729 120.400 -0.147 0.000 2.323 362 D HA -0.053 4.588 4.640 0.002 0.000 0.209 362 D C 1.233 177.320 176.300 -0.355 0.000 0.973 362 D CA 1.021 54.913 54.000 -0.181 0.000 0.874 362 D CB -0.237 40.501 40.800 -0.103 0.000 0.930 362 D HN 0.359 nan 8.370 nan 0.000 0.521 363 Y N -0.147 119.888 120.300 -0.441 0.000 2.430 363 Y HA 0.187 4.738 4.550 0.002 0.000 0.248 363 Y C 1.216 176.819 175.900 -0.494 0.000 1.108 363 Y CA -0.344 57.517 58.100 -0.397 0.000 1.264 363 Y CB 0.533 38.765 38.460 -0.379 0.000 1.172 363 Y HN -0.276 nan 8.280 nan 0.000 0.520 364 S N 2.498 117.816 115.700 -0.637 0.000 2.552 364 S HA 0.021 4.492 4.470 0.002 0.000 0.289 364 S C -1.676 172.822 174.600 -0.171 0.000 1.304 364 S CA -0.883 57.034 58.200 -0.472 0.000 1.063 364 S CB 0.381 63.323 63.200 -0.431 0.000 0.848 364 S HN 0.170 nan 8.310 nan 0.000 0.499 365 P HA 0.177 nan 4.420 nan 0.000 0.248 365 P C -0.080 177.275 177.300 0.091 0.000 1.708 365 P CA -0.259 62.855 63.100 0.023 0.000 1.062 365 P CB -0.148 31.578 31.700 0.043 0.000 1.562 366 M N 1.921 121.571 119.600 0.083 0.000 2.260 366 M HA 0.158 4.639 4.480 0.002 0.000 0.348 366 M C -2.237 174.236 176.300 0.288 0.000 1.342 366 M CA -1.338 54.069 55.300 0.177 0.000 1.040 366 M CB 0.339 33.072 32.600 0.222 0.000 1.810 366 M HN -0.178 nan 8.290 nan 0.000 0.453 367 P HA -0.023 nan 4.420 nan 0.000 0.262 367 P C 0.262 177.671 177.300 0.181 0.000 1.182 367 P CA 0.445 63.649 63.100 0.174 0.000 0.761 367 P CB 0.425 32.195 31.700 0.117 0.000 0.795 368 M N 2.743 122.365 119.600 0.036 0.000 2.159 368 M HA -0.199 4.282 4.480 0.002 0.000 0.263 368 M C 1.955 178.262 176.300 0.012 0.000 1.063 368 M CA 2.133 57.383 55.300 -0.083 0.000 1.110 368 M CB -0.690 31.703 32.600 -0.345 0.000 1.374 368 M HN 0.426 nan 8.290 nan 0.000 0.411 369 A N 0.349 123.180 122.820 0.018 0.000 1.978 369 A HA -0.188 4.133 4.320 0.002 0.000 0.220 369 A C 1.913 179.555 177.584 0.096 0.000 1.170 369 A CA 1.783 53.841 52.037 0.036 0.000 0.636 369 A CB -0.555 18.475 19.000 0.050 0.000 0.810 369 A HN 0.577 nan 8.150 nan 0.000 0.448 370 E N -2.155 118.119 120.200 0.123 0.000 2.140 370 E HA -0.077 4.274 4.350 0.002 0.000 0.191 370 E C 1.820 178.501 176.600 0.136 0.000 0.973 370 E CA 0.840 57.329 56.400 0.149 0.000 0.829 370 E CB -0.273 29.515 29.700 0.146 0.000 0.781 370 E HN 0.801 nan 8.360 nan 0.000 0.466 371 Y N 2.306 122.623 120.300 0.028 0.000 2.165 371 Y HA -0.194 4.357 4.550 0.002 0.000 0.286 371 Y C 2.160 177.988 175.900 -0.119 0.000 1.155 371 Y CA 1.653 59.739 58.100 -0.022 0.000 1.164 371 Y CB -0.100 38.403 38.460 0.072 0.000 0.978 371 Y HN 0.040 nan 8.280 nan 0.000 0.513 372 I N -2.334 118.064 120.570 -0.287 0.000 3.241 372 I HA -0.146 4.026 4.170 0.002 0.000 0.280 372 I C 0.775 176.535 176.117 -0.596 0.000 1.320 372 I CA 1.244 62.250 61.300 -0.490 0.000 1.413 372 I CB -0.421 37.332 38.000 -0.411 0.000 1.060 372 I HN 0.258 nan 8.210 nan 0.000 0.500 373 H N 0.418 119.387 119.070 -0.169 0.000 2.893 373 H HA 0.251 4.808 4.556 0.002 0.000 0.270 373 H C 0.165 175.420 175.328 -0.121 0.000 1.095 373 H CA -0.268 55.708 56.048 -0.121 0.000 1.186 373 H CB 0.240 29.962 29.762 -0.068 0.000 1.562 373 H HN 0.412 nan 8.280 nan 0.000 0.536 374 Q N 2.305 122.043 119.800 -0.105 0.000 2.263 374 Q HA 0.118 4.459 4.340 0.002 0.000 0.270 374 Q C -0.662 175.281 176.000 -0.095 0.000 1.104 374 Q CA 0.280 56.030 55.803 -0.088 0.000 0.909 374 Q CB 0.317 28.961 28.738 -0.157 0.000 1.214 374 Q HN 0.055 nan 8.270 nan 0.000 0.400 375 K N 2.726 123.110 120.400 -0.026 0.000 2.118 375 K HA 0.310 4.631 4.320 0.002 0.000 0.254 375 K C 0.033 176.638 176.600 0.008 0.000 0.961 375 K CA -0.643 55.634 56.287 -0.017 0.000 0.876 375 K CB 1.058 33.556 32.500 -0.004 0.000 1.077 375 K HN 0.777 nan 8.250 nan 0.000 0.440 376 N N -0.043 118.664 118.700 0.011 0.000 2.525 376 N HA 0.046 4.787 4.740 0.002 0.000 0.270 376 N C 0.698 176.221 175.510 0.021 0.000 1.324 376 N CA 0.083 53.149 53.050 0.028 0.000 0.849 376 N CB -0.215 38.294 38.487 0.037 0.000 1.130 376 N HN 0.368 nan 8.380 nan 0.000 0.417 377 E N -0.700 119.512 120.200 0.019 0.000 2.004 377 E HA -0.143 4.208 4.350 0.002 0.000 0.192 377 E C 0.650 177.256 176.600 0.010 0.000 0.987 377 E CA 1.471 57.881 56.400 0.016 0.000 0.822 377 E CB -0.493 29.217 29.700 0.016 0.000 0.779 377 E HN 0.594 nan 8.360 nan 0.000 0.458 378 S N -2.244 113.459 115.700 0.006 0.000 1.540 378 S HA -0.247 4.224 4.470 0.002 0.000 0.243 378 S C 1.157 175.757 174.600 0.000 0.000 0.778 378 S CA 2.093 60.295 58.200 0.004 0.000 1.286 378 S CB -1.589 61.615 63.200 0.007 0.000 1.546 378 S HN 0.841 nan 8.310 nan 0.000 0.513 379 G N 0.565 109.366 108.800 0.002 0.000 2.168 379 G HA2 -0.264 3.698 3.960 0.002 0.000 0.257 379 G HA3 -0.264 3.698 3.960 0.002 0.000 0.257 379 G C -0.223 174.674 174.900 -0.006 0.000 0.997 379 G CA 0.761 45.860 45.100 -0.002 0.000 0.708 379 G HN 0.974 nan 8.290 nan 0.000 0.520 380 L N 0.055 121.275 121.223 -0.004 0.000 2.343 380 L HA 0.635 4.976 4.340 0.002 0.000 0.275 380 L C 1.093 177.954 176.870 -0.016 0.000 1.056 380 L CA -0.918 53.918 54.840 -0.007 0.000 0.804 380 L CB 1.341 43.399 42.059 -0.001 0.000 1.203 380 L HN 0.149 nan 8.230 nan 0.000 0.440 381 L N 2.553 123.759 121.223 -0.029 0.000 2.453 381 L HA 0.048 4.389 4.340 0.002 0.000 0.272 381 L C 1.442 178.266 176.870 -0.076 0.000 1.182 381 L CA -0.205 54.590 54.840 -0.074 0.000 0.858 381 L CB 0.617 42.619 42.059 -0.095 0.000 1.120 381 L HN 0.642 nan 8.230 nan 0.000 0.474 382 V N -1.137 118.698 119.914 -0.131 0.000 2.515 382 V HA -0.114 4.007 4.120 0.002 0.000 0.250 382 V C 0.963 177.022 176.094 -0.059 0.000 1.058 382 V CA 1.024 63.280 62.300 -0.074 0.000 1.064 382 V CB -0.383 31.410 31.823 -0.051 0.000 0.675 382 V HN 0.868 nan 8.190 nan 0.000 0.461 383 D N 2.328 122.626 120.400 -0.171 0.000 2.343 383 D HA 0.146 4.787 4.640 0.002 0.000 0.255 383 D C -1.423 174.896 176.300 0.032 0.000 1.187 383 D CA -1.526 52.456 54.000 -0.030 0.000 0.875 383 D CB 2.026 42.787 40.800 -0.065 0.000 1.136 383 D HN 0.235 nan 8.370 nan 0.000 0.469 384 P HA -0.103 nan 4.420 nan 0.000 0.220 384 P C 1.752 179.121 177.300 0.116 0.000 1.148 384 P CA 0.634 63.782 63.100 0.080 0.000 0.803 384 P CB 0.418 32.154 31.700 0.060 0.000 0.782 385 L N -1.293 120.009 121.223 0.131 0.000 2.109 385 L HA -0.064 4.277 4.340 0.002 0.000 0.207 385 L C 2.730 179.773 176.870 0.290 0.000 1.086 385 L CA 0.969 55.929 54.840 0.201 0.000 0.760 385 L CB -0.792 41.391 42.059 0.205 0.000 0.910 385 L HN -0.092 nan 8.230 nan 0.000 0.437 386 L N -0.657 120.674 121.223 0.180 0.000 2.072 386 L HA -0.152 4.189 4.340 0.002 0.000 0.205 386 L C 2.789 179.747 176.870 0.148 0.000 1.079 386 L CA 0.962 55.889 54.840 0.145 0.000 0.752 386 L CB -0.589 41.461 42.059 -0.016 0.000 0.906 386 L HN 0.236 nan 8.230 nan 0.000 0.436 387 R N 0.109 120.674 120.500 0.108 0.000 2.103 387 R HA -0.263 4.078 4.340 0.002 0.000 0.242 387 R C 2.402 178.800 176.300 0.164 0.000 1.142 387 R CA 2.002 58.162 56.100 0.099 0.000 0.960 387 R CB -0.427 29.922 30.300 0.081 0.000 0.858 387 R HN 0.217 nan 8.270 nan 0.000 0.439 388 F N 1.042 121.025 119.950 0.055 0.000 2.126 388 F HA -0.264 4.265 4.527 0.003 0.000 0.299 388 F C 2.140 177.999 175.800 0.098 0.000 1.096 388 F CA 1.786 59.813 58.000 0.045 0.000 1.255 388 F CB -0.368 38.599 39.000 -0.054 0.000 0.997 388 F HN 0.144 nan 8.300 nan 0.000 0.479 389 H N -0.432 118.666 119.070 0.046 0.000 2.333 389 H HA -0.131 4.426 4.556 0.002 0.000 0.302 389 H C 2.279 177.611 175.328 0.007 0.000 1.075 389 H CA 1.544 57.587 56.048 -0.009 0.000 1.348 389 H CB -0.753 29.019 29.762 0.016 0.000 1.393 389 H HN 0.421 nan 8.280 nan 0.000 0.509 390 Q N 1.241 121.102 119.800 0.101 0.000 2.096 390 Q HA -0.163 4.179 4.340 0.002 0.000 0.208 390 Q C 2.261 178.266 176.000 0.009 0.000 0.993 390 Q CA 2.256 58.075 55.803 0.027 0.000 0.862 390 Q CB -0.236 28.510 28.738 0.013 0.000 0.915 390 Q HN 0.619 nan 8.270 nan 0.000 0.416 391 I N -2.899 117.657 120.570 -0.023 0.000 3.444 391 I HA -0.047 4.124 4.170 0.002 0.000 0.287 391 I C 0.467 176.416 176.117 -0.280 0.000 1.302 391 I CA 0.770 61.990 61.300 -0.133 0.000 1.368 391 I CB -0.201 37.705 38.000 -0.157 0.000 1.048 391 I HN 0.117 nan 8.210 nan 0.000 0.487 392 H N 1.392 120.446 119.070 -0.026 0.000 2.542 392 H HA 0.419 4.976 4.556 0.002 0.000 0.283 392 H C 1.387 176.831 175.328 0.194 0.000 1.059 392 H CA 0.473 56.541 56.048 0.035 0.000 1.162 392 H CB 0.811 30.541 29.762 -0.053 0.000 1.539 392 H HN 0.506 nan 8.280 nan 0.000 0.543 393 G N 0.160 109.071 108.800 0.185 0.000 2.131 393 G HA2 -0.205 3.756 3.960 0.002 0.000 0.223 393 G HA3 -0.205 3.756 3.960 0.002 0.000 0.223 393 G C 0.348 175.257 174.900 0.015 0.000 0.990 393 G CA -0.061 45.126 45.100 0.144 0.000 0.671 393 G HN 0.625 nan 8.290 nan 0.000 0.521 394 A N -0.009 122.711 122.820 -0.166 0.000 2.388 394 A HA 0.656 4.978 4.320 0.002 0.000 0.257 394 A C 0.519 177.939 177.584 -0.273 0.000 1.095 394 A CA 0.542 52.229 52.037 -0.582 0.000 0.791 394 A CB 0.572 19.164 19.000 -0.680 0.000 1.029 394 A HN 0.633 nan 8.150 nan 0.000 0.489 395 K N 2.977 123.214 120.400 -0.272 0.000 2.211 395 K HA 0.388 4.709 4.320 0.002 0.000 0.275 395 K C -0.688 175.826 176.600 -0.144 0.000 1.024 395 K CA -0.680 55.520 56.287 -0.144 0.000 0.887 395 K CB 0.455 32.894 32.500 -0.103 0.000 1.084 395 K HN 0.556 nan 8.250 nan 0.000 0.463 396 I N 5.193 125.716 120.570 -0.078 0.000 2.505 396 I HA -0.021 4.150 4.170 0.002 0.000 0.287 396 I C 1.277 177.384 176.117 -0.017 0.000 1.104 396 I CA 0.420 61.673 61.300 -0.077 0.000 1.387 396 I CB 0.689 38.636 38.000 -0.089 0.000 1.404 396 I HN 0.807 nan 8.210 nan 0.000 0.528 397 E N 6.172 126.333 120.200 -0.064 0.000 2.045 397 E HA 0.011 4.362 4.350 0.002 0.000 0.190 397 E C 0.366 176.960 176.600 -0.010 0.000 0.968 397 E CA 0.941 57.319 56.400 -0.037 0.000 0.813 397 E CB 0.400 30.062 29.700 -0.064 0.000 0.780 397 E HN 0.732 nan 8.360 nan 0.000 0.455 398 K N -1.252 119.120 120.400 -0.046 0.000 2.809 398 K HA 0.363 4.684 4.320 0.002 0.000 0.293 398 K C -1.105 175.448 176.600 -0.078 0.000 1.061 398 K CA -0.643 55.622 56.287 -0.036 0.000 0.837 398 K CB 0.390 32.876 32.500 -0.023 0.000 1.524 398 K HN -0.134 nan 8.250 nan 0.000 0.370 399 L N 1.176 122.360 121.223 -0.065 0.000 2.395 399 L HA 0.414 4.755 4.340 0.002 0.000 0.269 399 L C -0.462 176.367 176.870 -0.067 0.000 1.133 399 L CA -0.908 53.885 54.840 -0.079 0.000 0.812 399 L CB 0.703 42.723 42.059 -0.065 0.000 1.125 399 L HN 0.427 nan 8.230 nan 0.000 0.452 400 L N 4.382 125.557 121.223 -0.079 0.000 2.408 400 L HA 0.352 4.694 4.340 0.002 0.000 0.257 400 L C -2.281 174.601 176.870 0.020 0.000 1.053 400 L CA -1.818 52.999 54.840 -0.038 0.000 0.922 400 L CB 1.160 43.160 42.059 -0.099 0.000 1.261 400 L HN 0.290 nan 8.230 nan 0.000 0.458 401 P HA 0.073 nan 4.420 nan 0.000 0.266 401 P C 0.981 178.317 177.300 0.061 0.000 1.195 401 P CA 0.611 63.729 63.100 0.029 0.000 0.768 401 P CB 0.896 32.606 31.700 0.017 0.000 0.838 402 G N 1.616 110.452 108.800 0.060 0.000 2.189 402 G HA2 -0.389 3.572 3.960 0.002 0.000 0.267 402 G HA3 -0.389 3.572 3.960 0.002 0.000 0.267 402 G C 0.880 175.820 174.900 0.067 0.000 0.975 402 G CA 0.469 45.600 45.100 0.053 0.000 0.644 402 G HN 0.539 nan 8.290 nan 0.000 0.537 403 Y N 0.830 121.115 120.300 -0.024 0.000 2.181 403 Y HA 0.079 4.630 4.550 0.002 0.000 0.288 403 Y C 1.966 177.845 175.900 -0.035 0.000 1.146 403 Y CA 2.046 60.128 58.100 -0.031 0.000 1.164 403 Y CB 0.189 38.626 38.460 -0.038 0.000 0.982 403 Y HN 0.272 nan 8.280 nan 0.000 0.515 404 R N 0.275 120.830 120.500 0.091 0.000 2.505 404 R HA 0.176 4.517 4.340 0.002 0.000 0.284 404 R C -2.211 174.094 176.300 0.009 0.000 1.324 404 R CA -1.667 54.436 56.100 0.005 0.000 1.432 404 R CB 0.697 31.023 30.300 0.043 0.000 1.107 404 R HN 0.147 nan 8.270 nan 0.000 0.587 405 P HA -0.239 nan 4.420 nan 0.000 0.218 405 P C 0.333 177.663 177.300 0.051 0.000 1.154 405 P CA 1.490 64.600 63.100 0.016 0.000 0.872 405 P CB 0.276 31.973 31.700 -0.005 0.000 0.790 406 K N -1.357 119.070 120.400 0.046 0.000 2.444 406 K HA 0.001 4.323 4.320 0.002 0.000 0.193 406 K C 0.332 177.015 176.600 0.139 0.000 1.024 406 K CA 0.254 56.598 56.287 0.095 0.000 1.077 406 K CB -0.212 32.329 32.500 0.069 0.000 0.833 406 K HN 0.090 nan 8.250 nan 0.000 0.517 407 D N 1.592 122.040 120.400 0.079 0.000 2.639 407 D HA -0.025 4.616 4.640 0.002 0.000 0.233 407 D C 1.085 177.382 176.300 -0.005 0.000 1.161 407 D CA -0.645 53.356 54.000 0.002 0.000 1.003 407 D CB -0.010 40.772 40.800 -0.029 0.000 1.034 407 D HN 0.253 nan 8.370 nan 0.000 0.514 408 W N 2.087 123.415 121.300 0.046 0.000 2.425 408 W HA -0.049 4.612 4.660 0.001 0.000 0.277 408 W C 0.834 177.396 176.519 0.072 0.000 1.231 408 W CA 0.241 57.616 57.345 0.050 0.000 1.248 408 W CB -0.520 28.965 29.460 0.042 0.000 1.117 408 W HN 0.242 nan 8.180 nan 0.000 0.568 409 E N 0.753 120.466 120.200 -0.812 0.000 2.204 409 E HA -0.160 4.191 4.350 0.002 0.000 0.195 409 E C 1.200 177.726 176.600 -0.124 0.000 0.990 409 E CA 0.971 56.999 56.400 -0.620 0.000 0.821 409 E CB -0.187 29.039 29.700 -0.790 0.000 0.750 409 E HN 0.227 nan 8.360 nan 0.000 0.477 410 N N 0.691 119.324 118.700 -0.111 0.000 2.251 410 N HA 0.027 4.768 4.740 0.002 0.000 0.217 410 N C -0.655 174.818 175.510 -0.063 0.000 1.124 410 N CA 0.120 53.126 53.050 -0.074 0.000 0.843 410 N CB 0.802 39.243 38.487 -0.075 0.000 1.024 410 N HN 0.109 nan 8.380 nan 0.000 0.501 411 Q N -0.096 119.720 119.800 0.028 0.000 2.434 411 Q HA -0.263 4.078 4.340 0.002 0.000 0.299 411 Q C 0.240 176.262 176.000 0.036 0.000 1.286 411 Q CA 0.875 56.716 55.803 0.062 0.000 0.872 411 Q CB -2.218 26.547 28.738 0.045 0.000 1.193 411 Q HN 0.614 nan 8.270 nan 0.000 0.466 412 T N -6.510 108.069 114.554 0.041 0.000 7.578 412 T HA -0.349 4.002 4.350 0.002 0.000 0.299 412 T C 0.412 175.133 174.700 0.035 0.000 2.097 412 T CA 1.103 63.228 62.100 0.041 0.000 3.248 412 T CB -2.222 66.677 68.868 0.052 0.000 2.014 412 T HN 0.655 nan 8.240 nan 0.000 1.198 413 C N 2.965 122.262 119.300 -0.003 0.000 2.585 413 C HA 0.706 5.167 4.460 0.002 0.000 0.406 413 C C 1.554 176.531 174.990 -0.022 0.000 1.312 413 C CA 0.298 59.306 59.018 -0.017 0.000 1.924 413 C CB -0.397 27.300 27.740 -0.072 0.000 2.578 413 C HN 0.904 nan 8.230 nan 0.000 0.580 414 G N 3.689 112.475 108.800 -0.023 0.000 2.488 414 G HA2 0.616 4.577 3.960 0.002 0.000 0.318 414 G HA3 0.616 4.577 3.960 0.002 0.000 0.318 414 G C -1.237 173.559 174.900 -0.172 0.000 1.188 414 G CA -0.307 44.716 45.100 -0.127 0.000 0.944 414 G HN 0.761 nan 8.290 nan 0.000 0.495 415 V N 0.882 120.676 119.914 -0.200 0.000 2.444 415 V HA 0.319 4.440 4.120 0.002 0.000 0.294 415 V C -0.434 175.524 176.094 -0.227 0.000 1.022 415 V CA -0.698 61.490 62.300 -0.186 0.000 0.850 415 V CB 1.323 33.055 31.823 -0.151 0.000 0.992 415 V HN 0.664 nan 8.190 nan 0.000 0.426 416 L N 7.770 128.869 121.223 -0.206 0.000 2.281 416 L HA 0.709 5.051 4.340 0.002 0.000 0.285 416 L C -0.120 176.637 176.870 -0.187 0.000 1.074 416 L CA 0.319 55.039 54.840 -0.200 0.000 0.817 416 L CB 1.309 43.275 42.059 -0.156 0.000 1.168 416 L HN 0.618 nan 8.230 nan 0.000 0.434 417 V N 2.356 122.136 119.914 -0.222 0.000 2.864 417 V HA 0.984 5.105 4.120 0.002 0.000 0.314 417 V C -0.337 175.618 176.094 -0.231 0.000 1.073 417 V CA -0.004 62.140 62.300 -0.260 0.000 0.956 417 V CB 1.650 33.243 31.823 -0.384 0.000 1.023 417 V HN 0.952 nan 8.190 nan 0.000 0.435 418 S N 2.545 118.086 115.700 -0.264 0.000 2.599 418 S HA 0.840 5.311 4.470 0.002 0.000 0.287 418 S C -1.478 172.940 174.600 -0.303 0.000 1.105 418 S CA -0.693 57.403 58.200 -0.174 0.000 0.899 418 S CB 1.739 64.892 63.200 -0.079 0.000 1.100 418 S HN 0.804 nan 8.310 nan 0.000 0.482 419 Y N 0.427 120.720 120.300 -0.011 0.000 2.350 419 Y HA 0.410 4.961 4.550 0.002 0.000 0.338 419 Y C -0.052 175.836 175.900 -0.021 0.000 0.961 419 Y CA -0.755 57.346 58.100 0.002 0.000 1.100 419 Y CB 1.514 39.978 38.460 0.008 0.000 1.179 419 Y HN 0.729 nan 8.280 nan 0.000 0.454 420 D N 4.550 125.024 120.400 0.123 0.000 2.339 420 D HA 0.123 4.764 4.640 0.002 0.000 0.256 420 D C 0.521 176.746 176.300 -0.126 0.000 1.214 420 D CA 0.203 54.217 54.000 0.023 0.000 0.877 420 D CB 0.902 41.739 40.800 0.061 0.000 1.111 420 D HN 0.745 nan 8.370 nan 0.000 0.478 421 I N 0.652 121.107 120.570 -0.192 0.000 4.025 421 I HA 0.129 4.300 4.170 0.002 0.000 0.336 421 I C 1.395 177.284 176.117 -0.380 0.000 1.390 421 I CA -0.410 60.697 61.300 -0.320 0.000 1.099 421 I CB 0.251 38.160 38.000 -0.152 0.000 1.049 421 I HN 0.144 nan 8.210 nan 0.000 0.394 422 Q N 1.419 121.027 119.800 -0.320 0.000 2.291 422 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 422 Q C 1.704 177.622 176.000 -0.138 0.000 0.976 422 Q CA 2.317 58.016 55.803 -0.174 0.000 0.875 422 Q CB -0.385 28.306 28.738 -0.078 0.000 0.927 422 Q HN 0.881 nan 8.270 nan 0.000 0.450 423 H N -1.656 117.413 119.070 -0.002 0.000 2.465 423 H HA 0.213 4.770 4.556 0.002 0.000 0.289 423 H C 0.558 175.880 175.328 -0.010 0.000 1.022 423 H CA -0.182 55.863 56.048 -0.004 0.000 1.340 423 H CB -0.021 29.741 29.762 0.001 0.000 1.437 423 H HN -0.087 nan 8.280 nan 0.000 0.539 424 R N 0.000 120.517 120.500 0.028 0.000 2.786 424 R HA 0.000 4.341 4.340 0.002 0.000 0.208 424 R CA 0.000 56.142 56.100 0.071 0.000 0.921 424 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535