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_B 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 0.000 174.962 174.990 -0.046 0.000 1.270 222 C CA 0.000 59.020 59.018 0.004 0.000 1.963 222 C CB 0.000 27.790 27.740 0.084 0.000 2.134 223 F N 3.640 123.599 119.950 0.015 0.000 2.605 223 F HA 0.412 4.938 4.527 -0.000 0.000 0.352 223 F C 0.861 176.673 175.800 0.020 0.000 1.236 223 F CA 0.191 58.202 58.000 0.019 0.000 1.267 223 F CB -0.111 38.898 39.000 0.015 0.000 1.632 223 F HN 0.527 nan 8.300 nan 0.000 0.639 224 E N 0.460 120.711 120.200 0.086 0.000 2.829 224 E HA -0.181 4.169 4.350 -0.000 0.000 0.264 224 E C -0.485 176.191 176.600 0.127 0.000 0.922 224 E CA 0.447 56.897 56.400 0.083 0.000 0.960 224 E CB 0.067 29.802 29.700 0.059 0.000 0.918 224 E HN 0.232 nan 8.360 nan 0.000 0.497 225 N N 3.402 122.149 118.700 0.079 0.000 3.114 225 N HA 0.163 4.903 4.740 -0.000 0.000 0.289 225 N C -1.279 174.230 175.510 -0.001 0.000 1.519 225 N CA -0.466 52.620 53.050 0.060 0.000 1.026 225 N CB 0.127 38.649 38.487 0.057 0.000 1.306 225 N HN 0.370 nan 8.380 nan 0.000 0.495 226 N N 0.419 119.080 118.700 -0.064 0.000 2.430 226 N HA 0.127 4.867 4.740 -0.000 0.000 0.292 226 N C -0.790 174.513 175.510 -0.345 0.000 1.051 226 N CA -0.314 52.576 53.050 -0.266 0.000 0.917 226 N CB 1.200 39.380 38.487 -0.511 0.000 1.164 226 N HN 0.276 nan 8.380 nan 0.000 0.484 227 Y N 2.414 122.488 120.300 -0.378 0.000 2.452 227 Y HA 0.203 4.752 4.550 -0.000 0.000 0.348 227 Y C -0.862 174.824 175.900 -0.357 0.000 0.985 227 Y CA -0.125 57.819 58.100 -0.259 0.000 1.214 227 Y CB 0.057 38.430 38.460 -0.144 0.000 1.136 227 Y HN 0.412 nan 8.280 nan 0.000 0.523 228 Y N 3.882 124.083 120.300 -0.166 0.000 2.377 228 Y HA 0.314 4.864 4.550 -0.000 0.000 0.339 228 Y C -0.082 175.723 175.900 -0.158 0.000 1.011 228 Y CA -1.056 56.980 58.100 -0.108 0.000 1.093 228 Y CB 1.446 39.827 38.460 -0.132 0.000 1.201 228 Y HN 0.565 nan 8.280 nan 0.000 0.455 229 N N 1.893 120.660 118.700 0.113 0.000 2.314 229 N HA 0.607 5.347 4.740 -0.000 0.000 0.304 229 N C -2.162 173.326 175.510 -0.036 0.000 1.073 229 N CA -0.579 52.490 53.050 0.032 0.000 0.822 229 N CB 1.244 39.790 38.487 0.098 0.000 1.280 229 N HN 0.540 nan 8.380 nan 0.000 0.489 230 L N 3.100 124.253 121.223 -0.117 0.000 2.372 230 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 230 L C -0.967 175.833 176.870 -0.118 0.000 0.988 230 L CA -0.373 54.355 54.840 -0.187 0.000 0.833 230 L CB 0.725 42.512 42.059 -0.454 0.000 1.236 230 L HN 0.755 nan 8.230 nan 0.000 0.410 231 R N 1.947 122.410 120.500 -0.061 0.000 2.764 231 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 231 R C -1.067 175.130 176.300 -0.171 0.000 1.014 231 R CA -0.986 55.059 56.100 -0.090 0.000 0.904 231 R CB 0.950 31.231 30.300 -0.033 0.000 1.236 231 R HN 0.434 nan 8.270 nan 0.000 0.466 232 H N 1.277 120.259 119.070 -0.146 0.000 2.790 232 H HA 0.166 4.722 4.556 -0.000 0.000 0.358 232 H C -1.860 173.387 175.328 -0.136 0.000 1.103 232 H CA -1.118 54.769 56.048 -0.268 0.000 1.426 232 H CB 0.622 30.221 29.762 -0.271 0.000 1.424 232 H HN 0.429 nan 8.280 nan 0.000 0.599 233 P HA 0.111 nan 4.420 nan 0.000 0.275 233 P C -0.151 177.165 177.300 0.026 0.000 1.228 233 P CA -0.424 62.688 63.100 0.020 0.000 0.786 233 P CB 1.384 33.104 31.700 0.034 0.000 0.927 234 K N 1.907 122.331 120.400 0.040 0.000 2.185 234 K HA 0.364 4.684 4.320 -0.000 0.000 0.240 234 K C 1.626 178.268 176.600 0.069 0.000 0.983 234 K CA -1.048 55.266 56.287 0.045 0.000 0.873 234 K CB 1.086 33.614 32.500 0.047 0.000 1.118 234 K HN 0.334 nan 8.250 nan 0.000 0.441 235 I N 1.093 121.717 120.570 0.091 0.000 2.335 235 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 235 I C 1.247 177.443 176.117 0.131 0.000 1.129 235 I CA 1.406 62.790 61.300 0.141 0.000 1.402 235 I CB -0.166 37.951 38.000 0.194 0.000 1.069 235 I HN 0.566 nan 8.210 nan 0.000 0.424 236 E N 0.690 120.948 120.200 0.095 0.000 2.463 236 E HA -0.173 4.177 4.350 -0.000 0.000 0.201 236 E C 1.202 177.846 176.600 0.074 0.000 1.045 236 E CA 0.730 57.176 56.400 0.076 0.000 0.872 236 E CB -0.244 29.491 29.700 0.058 0.000 0.797 236 E HN 0.451 nan 8.360 nan 0.000 0.538 237 D N -0.374 120.076 120.400 0.083 0.000 2.349 237 D HA -0.024 4.615 4.640 -0.000 0.000 0.215 237 D C 1.645 178.004 176.300 0.099 0.000 1.016 237 D CA -0.009 54.040 54.000 0.081 0.000 0.870 237 D CB 0.078 40.924 40.800 0.076 0.000 0.917 237 D HN 0.126 nan 8.370 nan 0.000 0.524 238 L N 1.264 122.558 121.223 0.117 0.000 2.021 238 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 238 L C 2.273 179.202 176.870 0.100 0.000 1.074 238 L CA 1.784 56.703 54.840 0.132 0.000 0.760 238 L CB -0.225 41.932 42.059 0.163 0.000 0.889 238 L HN -0.166 nan 8.230 nan 0.000 0.433 239 R N -0.209 120.337 120.500 0.076 0.000 2.075 239 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 239 R C 1.938 178.275 176.300 0.063 0.000 1.126 239 R CA 1.698 57.833 56.100 0.059 0.000 0.963 239 R CB -0.689 29.637 30.300 0.043 0.000 0.858 239 R HN 0.449 nan 8.270 nan 0.000 0.435 240 D N -0.128 120.312 120.400 0.066 0.000 2.117 240 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 240 D C 1.813 178.163 176.300 0.084 0.000 0.987 240 D CA 1.150 55.189 54.000 0.065 0.000 0.829 240 D CB -0.079 40.756 40.800 0.058 0.000 0.961 240 D HN 0.243 nan 8.370 nan 0.000 0.460 241 L N 0.197 121.485 121.223 0.108 0.000 2.141 241 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 241 L C 2.376 179.332 176.870 0.143 0.000 1.094 241 L CA 0.443 55.375 54.840 0.153 0.000 0.763 241 L CB -0.175 42.009 42.059 0.208 0.000 0.908 241 L HN 0.011 nan 8.230 nan 0.000 0.437 242 I N -0.115 120.519 120.570 0.107 0.000 2.252 242 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 242 I C 2.793 178.960 176.117 0.083 0.000 1.102 242 I CA 1.133 62.485 61.300 0.087 0.000 1.385 242 I CB -0.398 37.641 38.000 0.064 0.000 1.064 242 I HN 0.183 nan 8.210 nan 0.000 0.414 243 A N 0.688 123.552 122.820 0.073 0.000 1.877 243 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 243 A C 2.267 179.893 177.584 0.070 0.000 1.186 243 A CA 1.593 53.667 52.037 0.062 0.000 0.620 243 A CB -0.870 18.160 19.000 0.049 0.000 0.822 243 A HN 0.396 nan 8.150 nan 0.000 0.443 244 L N -0.190 121.083 121.223 0.084 0.000 2.079 244 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 244 L C 2.212 179.152 176.870 0.117 0.000 1.081 244 L CA 2.723 57.616 54.840 0.088 0.000 0.752 244 L CB -0.498 41.622 42.059 0.102 0.000 0.896 244 L HN 0.485 nan 8.230 nan 0.000 0.433 245 E N -0.902 119.391 120.200 0.155 0.000 2.077 245 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 245 E C 2.007 178.715 176.600 0.180 0.000 0.989 245 E CA 1.967 58.491 56.400 0.207 0.000 0.800 245 E CB -0.326 29.476 29.700 0.171 0.000 0.746 245 E HN 0.548 nan 8.360 nan 0.000 0.452 246 T N 0.514 115.139 114.554 0.117 0.000 2.788 246 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 246 T C 1.786 176.528 174.700 0.070 0.000 1.044 246 T CA 1.285 63.441 62.100 0.094 0.000 1.139 246 T CB -0.207 68.700 68.868 0.066 0.000 0.867 246 T HN 0.116 nan 8.240 nan 0.000 0.454 247 L N 0.002 121.252 121.223 0.044 0.000 2.240 247 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 247 L C 2.518 179.353 176.870 -0.059 0.000 1.106 247 L CA 0.628 55.468 54.840 -0.000 0.000 0.793 247 L CB -0.334 41.722 42.059 -0.005 0.000 0.927 247 L HN 0.356 nan 8.230 nan 0.000 0.446 248 C N -1.928 117.324 119.300 -0.079 0.000 2.504 248 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 248 C C 0.672 175.317 174.990 -0.575 0.000 1.358 248 C CA -0.423 58.391 59.018 -0.340 0.000 1.747 248 C CB -0.653 26.877 27.740 -0.350 0.000 2.037 248 C HN 0.433 nan 8.230 nan 0.000 0.503 249 W N 0.287 121.602 121.300 0.026 0.000 2.950 249 W HA 0.483 5.143 4.660 -0.000 0.000 0.340 249 W C 0.304 176.838 176.519 0.025 0.000 1.139 249 W CA -0.460 56.900 57.345 0.024 0.000 1.188 249 W CB 0.602 30.081 29.460 0.032 0.000 1.426 249 W HN -0.069 nan 8.180 nan 0.000 0.531 250 S N -0.227 115.649 115.700 0.294 0.000 2.608 250 S HA 0.047 4.517 4.470 -0.000 0.000 0.261 250 S C 1.067 175.768 174.600 0.169 0.000 1.314 250 S CA 0.055 58.364 58.200 0.181 0.000 0.992 250 S CB 1.367 64.659 63.200 0.153 0.000 0.935 250 S HN 0.656 nan 8.310 nan 0.000 0.564 251 E N 1.394 121.669 120.200 0.124 0.000 2.086 251 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 251 E C 1.516 178.170 176.600 0.090 0.000 1.012 251 E CA 2.044 58.504 56.400 0.099 0.000 0.812 251 E CB -0.352 29.398 29.700 0.084 0.000 0.743 251 E HN 0.703 nan 8.360 nan 0.000 0.453 252 N N -0.504 118.256 118.700 0.101 0.000 2.348 252 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 252 N C 0.988 176.521 175.510 0.039 0.000 1.019 252 N CA 0.912 54.013 53.050 0.085 0.000 0.880 252 N CB 0.064 38.623 38.487 0.120 0.000 0.965 252 N HN 0.282 nan 8.380 nan 0.000 0.437 253 L N -0.264 120.983 121.223 0.040 0.000 2.858 253 L HA 0.215 4.554 4.340 -0.000 0.000 0.251 253 L C -0.067 176.726 176.870 -0.127 0.000 1.149 253 L CA -0.069 54.732 54.840 -0.066 0.000 0.955 253 L CB 0.378 42.396 42.059 -0.069 0.000 1.289 253 L HN -0.079 nan 8.230 nan 0.000 0.542 254 Q N 1.600 121.401 119.800 0.001 0.000 2.288 254 Q HA 0.264 4.604 4.340 -0.000 0.000 0.258 254 Q C -0.146 175.832 176.000 -0.037 0.000 0.957 254 Q CA -0.441 55.372 55.803 0.016 0.000 0.919 254 Q CB 1.962 30.751 28.738 0.085 0.000 1.185 254 Q HN 0.125 nan 8.270 nan 0.000 0.408 255 V N -0.389 119.484 119.914 -0.067 0.000 2.963 255 V HA 0.104 4.224 4.120 -0.000 0.000 0.306 255 V C 0.094 176.166 176.094 -0.036 0.000 1.077 255 V CA -0.873 61.383 62.300 -0.073 0.000 1.124 255 V CB 0.548 32.301 31.823 -0.117 0.000 0.987 255 V HN 0.766 nan 8.190 nan 0.000 0.487 256 D N 2.545 122.925 120.400 -0.034 0.000 2.387 256 D HA 0.187 4.827 4.640 -0.000 0.000 0.251 256 D C 0.704 176.998 176.300 -0.010 0.000 1.141 256 D CA -0.646 53.345 54.000 -0.015 0.000 0.987 256 D CB 0.284 41.075 40.800 -0.014 0.000 1.116 256 D HN 0.401 nan 8.370 nan 0.000 0.491 257 N N 0.315 119.016 118.700 0.002 0.000 2.137 257 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 257 N C 1.210 176.740 175.510 0.033 0.000 1.017 257 N CA 1.159 54.219 53.050 0.016 0.000 0.859 257 N CB -0.267 38.222 38.487 0.004 0.000 1.002 257 N HN 0.532 nan 8.380 nan 0.000 0.428 258 E N 0.323 120.533 120.200 0.016 0.000 2.150 258 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 258 E C 1.777 178.422 176.600 0.074 0.000 0.985 258 E CA 0.723 57.148 56.400 0.043 0.000 0.814 258 E CB -0.085 29.620 29.700 0.008 0.000 0.752 258 E HN 0.370 nan 8.360 nan 0.000 0.466 259 E N 0.454 120.664 120.200 0.016 0.000 2.112 259 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 259 E C 1.718 178.286 176.600 -0.053 0.000 0.979 259 E CA 0.730 57.117 56.400 -0.022 0.000 0.814 259 E CB -0.097 29.565 29.700 -0.063 0.000 0.762 259 E HN 0.138 nan 8.360 nan 0.000 0.460 260 I N 0.553 121.091 120.570 -0.053 0.000 2.163 260 I HA -0.267 3.902 4.170 -0.000 0.000 0.243 260 I C 2.241 178.382 176.117 0.041 0.000 1.085 260 I CA 1.390 62.645 61.300 -0.075 0.000 1.347 260 I CB -1.330 36.667 38.000 -0.004 0.000 1.044 260 I HN 0.226 nan 8.210 nan 0.000 0.408 261 Y N 2.097 122.391 120.300 -0.010 0.000 2.145 261 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 261 Y C 2.992 178.934 175.900 0.071 0.000 1.145 261 Y CA 2.073 60.190 58.100 0.028 0.000 1.148 261 Y CB -0.417 38.039 38.460 -0.008 0.000 0.981 261 Y HN 0.017 nan 8.280 nan 0.000 0.507 262 R N 0.335 120.876 120.500 0.068 0.000 2.096 262 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 262 R C 2.351 178.613 176.300 -0.062 0.000 1.139 262 R CA 2.064 58.175 56.100 0.017 0.000 0.952 262 R CB -0.260 30.067 30.300 0.046 0.000 0.854 262 R HN 0.344 nan 8.270 nan 0.000 0.436 263 R N 0.409 120.868 120.500 -0.067 0.000 2.091 263 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 263 R C 2.422 178.694 176.300 -0.047 0.000 1.136 263 R CA 2.136 58.200 56.100 -0.059 0.000 0.959 263 R CB -0.493 29.788 30.300 -0.032 0.000 0.856 263 R HN 0.492 nan 8.270 nan 0.000 0.437 264 I N -3.182 117.361 120.570 -0.045 0.000 3.030 264 I HA 0.015 4.185 4.170 -0.000 0.000 0.270 264 I C 1.874 177.919 176.117 -0.120 0.000 1.211 264 I CA 0.916 62.187 61.300 -0.048 0.000 1.479 264 I CB -0.166 37.848 38.000 0.023 0.000 1.105 264 I HN -0.034 nan 8.210 nan 0.000 0.447 265 F N 2.196 121.902 119.950 -0.405 0.000 2.262 265 F HA 0.136 4.663 4.527 0.000 0.000 0.292 265 F C 2.214 177.874 175.800 -0.234 0.000 1.081 265 F CA 1.219 58.969 58.000 -0.415 0.000 1.355 265 F CB 0.086 38.602 39.000 -0.806 0.000 1.069 265 F HN -0.149 nan 8.300 nan 0.000 0.506 266 K N 0.383 120.640 120.400 -0.238 0.000 2.242 266 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 266 K C 0.318 176.792 176.600 -0.211 0.000 1.050 266 K CA 1.042 57.184 56.287 -0.242 0.000 0.981 266 K CB 0.059 32.533 32.500 -0.043 0.000 0.795 266 K HN 0.333 nan 8.250 nan 0.000 0.477 267 I N 1.015 121.467 120.570 -0.196 0.000 2.998 267 I HA 0.228 4.398 4.170 -0.000 0.000 0.338 267 I C -2.098 173.926 176.117 -0.156 0.000 1.413 267 I CA -1.309 59.889 61.300 -0.170 0.000 0.880 267 I CB 1.478 39.335 38.000 -0.239 0.000 2.051 267 I HN -0.113 nan 8.210 nan 0.000 0.561 268 P HA -0.139 nan 4.420 nan 0.000 0.223 268 P C 1.240 178.313 177.300 -0.378 0.000 1.151 268 P CA 1.178 64.143 63.100 -0.224 0.000 0.787 268 P CB 0.238 31.800 31.700 -0.230 0.000 0.788 269 Q N -0.391 119.188 119.800 -0.368 0.000 2.364 269 Q HA -0.016 4.323 4.340 -0.000 0.000 0.209 269 Q C 1.951 177.884 176.000 -0.111 0.000 0.977 269 Q CA 1.556 57.120 55.803 -0.397 0.000 0.885 269 Q CB -0.870 27.781 28.738 -0.145 0.000 0.941 269 Q HN 0.332 nan 8.270 nan 0.000 0.464 270 G N 0.035 108.801 108.800 -0.056 0.000 3.453 270 G HA2 0.088 4.048 3.960 -0.000 0.000 0.263 270 G HA3 0.088 4.048 3.960 -0.000 0.000 0.263 270 G C 0.102 175.039 174.900 0.063 0.000 1.060 270 G CA -0.209 44.946 45.100 0.092 0.000 0.793 270 G HN 0.014 nan 8.290 nan 0.000 0.532 271 Q N 0.111 119.851 119.800 -0.100 0.000 2.394 271 Q HA 0.648 4.988 4.340 -0.000 0.000 0.273 271 Q C -1.673 174.097 176.000 -0.383 0.000 1.089 271 Q CA -0.755 54.995 55.803 -0.089 0.000 0.812 271 Q CB 2.256 31.007 28.738 0.021 0.000 1.353 271 Q HN 0.127 nan 8.270 nan 0.000 0.438 272 F N 0.616 120.490 119.950 -0.127 0.000 2.565 272 F HA 0.509 5.036 4.527 -0.000 0.000 0.313 272 F C -0.480 175.185 175.800 -0.225 0.000 1.091 272 F CA -0.932 56.955 58.000 -0.188 0.000 0.915 272 F CB 1.608 40.482 39.000 -0.210 0.000 1.208 272 F HN 0.316 nan 8.300 nan 0.000 0.453 273 I N 3.446 124.009 120.570 -0.010 0.000 2.404 273 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 273 I C -1.108 174.981 176.117 -0.046 0.000 0.992 273 I CA -0.659 60.612 61.300 -0.048 0.000 1.149 273 I CB 1.632 39.615 38.000 -0.028 0.000 1.315 273 I HN 0.354 nan 8.210 nan 0.000 0.446 274 L N 7.442 128.632 121.223 -0.055 0.000 2.272 274 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 274 L C -0.350 176.534 176.870 0.024 0.000 1.032 274 L CA 0.193 55.002 54.840 -0.052 0.000 0.810 274 L CB 0.562 42.556 42.059 -0.108 0.000 1.205 274 L HN 0.579 nan 8.230 nan 0.000 0.422 275 E N 4.150 124.392 120.200 0.071 0.000 2.207 275 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 275 E C -1.555 175.150 176.600 0.176 0.000 0.927 275 E CA -0.928 55.532 56.400 0.101 0.000 0.799 275 E CB 2.524 32.268 29.700 0.074 0.000 1.172 275 E HN 0.453 nan 8.360 nan 0.000 0.404 276 L N 2.956 124.248 121.223 0.115 0.000 2.415 276 L HA 0.282 4.622 4.340 -0.000 0.000 0.268 276 L C -0.096 176.777 176.870 0.005 0.000 0.984 276 L CA 0.365 55.225 54.840 0.033 0.000 0.853 276 L CB 0.066 42.144 42.059 0.032 0.000 1.215 276 L HN 0.742 nan 8.230 nan 0.000 0.419 277 E N 1.716 121.918 120.200 0.002 0.000 3.180 277 E HA -0.289 4.061 4.350 -0.000 0.000 0.321 277 E C -0.347 176.255 176.600 0.005 0.000 1.452 277 E CA 1.679 58.070 56.400 -0.015 0.000 1.710 277 E CB -0.501 29.179 29.700 -0.033 0.000 1.867 277 E HN 0.766 nan 8.360 nan 0.000 0.513 278 D N 1.258 121.656 120.400 -0.003 0.000 2.347 278 D HA 0.037 4.677 4.640 -0.000 0.000 0.213 278 D C 0.605 176.917 176.300 0.019 0.000 0.985 278 D CA 0.769 54.773 54.000 0.006 0.000 0.879 278 D CB -0.010 40.789 40.800 -0.001 0.000 0.919 278 D HN 0.069 nan 8.370 nan 0.000 0.526 279 K N 1.296 121.709 120.400 0.022 0.000 2.201 279 K HA 0.279 4.599 4.320 -0.000 0.000 0.278 279 K C -0.310 176.314 176.600 0.040 0.000 1.027 279 K CA -0.470 55.833 56.287 0.027 0.000 0.909 279 K CB 0.840 33.352 32.500 0.021 0.000 1.062 279 K HN -0.130 nan 8.250 nan 0.000 0.465 280 I N 5.724 126.317 120.570 0.039 0.000 2.452 280 I HA -0.035 4.135 4.170 -0.000 0.000 0.287 280 I C 1.126 177.266 176.117 0.039 0.000 1.079 280 I CA -0.228 61.096 61.300 0.040 0.000 1.387 280 I CB 1.103 39.127 38.000 0.040 0.000 1.404 280 I HN 0.563 nan 8.210 nan 0.000 0.522 281 V N 2.530 122.469 119.914 0.041 0.000 3.604 281 V HA 0.609 4.729 4.120 -0.000 0.000 0.277 281 V C 0.543 176.638 176.094 0.002 0.000 1.399 281 V CA 0.295 62.616 62.300 0.035 0.000 1.034 281 V CB 0.208 32.078 31.823 0.078 0.000 0.824 281 V HN 0.773 nan 8.190 nan 0.000 0.439 282 G N -0.826 107.967 108.800 -0.011 0.000 2.623 282 G HA2 0.863 4.822 3.960 -0.000 0.000 0.290 282 G HA3 0.863 4.822 3.960 -0.000 0.000 0.290 282 G C -1.490 173.376 174.900 -0.056 0.000 1.437 282 G CA -0.174 44.903 45.100 -0.039 0.000 0.798 282 G HN 1.215 nan 8.290 nan 0.000 0.488 283 A N -0.463 122.308 122.820 -0.083 0.000 2.594 283 A HA 0.761 5.081 4.320 -0.000 0.000 0.296 283 A C -1.774 175.663 177.584 -0.246 0.000 1.061 283 A CA -0.423 51.484 52.037 -0.216 0.000 0.689 283 A CB 1.468 20.269 19.000 -0.332 0.000 1.280 283 A HN 1.591 nan 8.150 nan 0.000 0.406 284 I N 1.120 121.512 120.570 -0.297 0.000 2.498 284 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 284 I C -1.821 174.180 176.117 -0.193 0.000 1.032 284 I CA -0.662 60.562 61.300 -0.127 0.000 1.073 284 I CB 1.399 39.416 38.000 0.030 0.000 1.251 284 I HN 0.670 nan 8.210 nan 0.000 0.426 285 Y N 4.987 125.374 120.300 0.145 0.000 2.524 285 Y HA 0.746 5.296 4.550 -0.000 0.000 0.344 285 Y C 0.127 176.094 175.900 0.112 0.000 1.012 285 Y CA -0.507 57.661 58.100 0.113 0.000 1.068 285 Y CB 2.239 40.749 38.460 0.084 0.000 1.249 285 Y HN 0.568 nan 8.280 nan 0.000 0.468 286 S N 1.498 117.356 115.700 0.264 0.000 2.615 286 S HA 0.776 5.246 4.470 -0.000 0.000 0.269 286 S C -1.550 173.114 174.600 0.106 0.000 1.161 286 S CA -0.937 57.371 58.200 0.179 0.000 0.817 286 S CB 2.425 65.735 63.200 0.184 0.000 1.131 286 S HN 0.762 nan 8.310 nan 0.000 0.467 287 Q N 0.296 120.155 119.800 0.099 0.000 2.687 287 Q HA 0.682 5.022 4.340 -0.000 0.000 0.305 287 Q C -1.510 174.608 176.000 0.195 0.000 1.006 287 Q CA -1.287 54.566 55.803 0.085 0.000 0.763 287 Q CB 1.424 30.177 28.738 0.024 0.000 1.506 287 Q HN 0.727 nan 8.270 nan 0.000 0.459 288 R N 0.683 121.396 120.500 0.354 0.000 2.494 288 R HA 0.671 5.011 4.340 -0.000 0.000 0.305 288 R C -0.509 175.873 176.300 0.138 0.000 0.959 288 R CA -0.502 55.719 56.100 0.202 0.000 0.864 288 R CB 1.712 32.097 30.300 0.142 0.000 1.159 288 R HN 0.715 nan 8.270 nan 0.000 0.446 289 I N -2.165 118.451 120.570 0.078 0.000 3.108 289 I HA 0.453 4.622 4.170 -0.000 0.000 0.312 289 I C -0.113 176.014 176.117 0.018 0.000 1.095 289 I CA -0.948 60.378 61.300 0.043 0.000 1.000 289 I CB 2.356 40.393 38.000 0.062 0.000 1.229 289 I HN 0.390 nan 8.210 nan 0.000 0.454 290 D N 1.030 121.434 120.400 0.007 0.000 2.137 290 D HA 0.012 4.652 4.640 -0.000 0.000 0.202 290 D C 0.103 176.408 176.300 0.008 0.000 0.970 290 D CA 1.503 55.503 54.000 0.000 0.000 0.837 290 D CB 0.213 41.010 40.800 -0.005 0.000 0.981 290 D HN 0.551 nan 8.370 nan 0.000 0.475 291 N N -1.170 117.539 118.700 0.014 0.000 2.446 291 N HA 0.097 4.837 4.740 -0.000 0.000 0.272 291 N C -2.460 173.062 175.510 0.020 0.000 1.127 291 N CA -1.179 51.880 53.050 0.014 0.000 0.896 291 N CB 2.602 41.094 38.487 0.010 0.000 1.658 291 N HN -0.355 nan 8.380 nan 0.000 0.483 292 P HA 0.000 nan 4.420 nan 0.000 0.223 292 P C 0.848 178.158 177.300 0.015 0.000 1.151 292 P CA 1.105 64.214 63.100 0.016 0.000 0.787 292 P CB 0.590 32.294 31.700 0.007 0.000 0.788 293 Q N -0.369 119.438 119.800 0.013 0.000 2.135 293 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 293 Q C 1.994 178.007 176.000 0.021 0.000 0.981 293 Q CA 1.227 57.038 55.803 0.013 0.000 0.856 293 Q CB -1.166 27.578 28.738 0.009 0.000 0.902 293 Q HN 0.254 nan 8.270 nan 0.000 0.425 294 L N -0.268 120.970 121.223 0.025 0.000 2.349 294 L HA -0.198 4.142 4.340 -0.000 0.000 0.220 294 L C 1.716 178.614 176.870 0.047 0.000 1.130 294 L CA 0.649 55.508 54.840 0.031 0.000 0.791 294 L CB -0.380 41.697 42.059 0.030 0.000 0.918 294 L HN 0.281 nan 8.230 nan 0.000 0.444 295 L N -1.179 120.077 121.223 0.056 0.000 2.313 295 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 295 L C 0.324 177.248 176.870 0.090 0.000 1.119 295 L CA 0.113 55.008 54.840 0.091 0.000 0.809 295 L CB -0.418 41.689 42.059 0.080 0.000 0.933 295 L HN 0.141 nan 8.230 nan 0.000 0.449 296 D N 1.756 122.188 120.400 0.053 0.000 2.487 296 D HA -0.031 4.609 4.640 -0.000 0.000 0.243 296 D C 0.492 176.822 176.300 0.051 0.000 1.154 296 D CA 0.510 54.537 54.000 0.045 0.000 0.876 296 D CB 0.143 40.959 40.800 0.027 0.000 1.161 296 D HN 0.110 nan 8.370 nan 0.000 0.478 297 N N 0.848 119.583 118.700 0.058 0.000 2.776 297 N HA -0.181 4.558 4.740 -0.000 0.000 0.250 297 N C -0.634 174.901 175.510 0.040 0.000 1.112 297 N CA 0.768 53.846 53.050 0.046 0.000 0.733 297 N CB -0.609 37.895 38.487 0.029 0.000 1.097 297 N HN 0.428 nan 8.380 nan 0.000 0.558 298 K N 1.053 121.491 120.400 0.063 0.000 2.138 298 K HA 0.411 4.731 4.320 -0.000 0.000 0.263 298 K C 0.985 177.553 176.600 -0.053 0.000 0.965 298 K CA -0.301 55.996 56.287 0.017 0.000 0.868 298 K CB 1.448 33.971 32.500 0.038 0.000 1.083 298 K HN 0.266 nan 8.250 nan 0.000 0.443 299 T N -2.440 112.031 114.554 -0.138 0.000 2.874 299 T HA 0.071 4.421 4.350 -0.000 0.000 0.281 299 T C 1.747 176.147 174.700 -0.499 0.000 0.994 299 T CA -0.734 61.198 62.100 -0.281 0.000 1.015 299 T CB 0.523 69.288 68.868 -0.171 0.000 1.028 299 T HN 0.773 nan 8.240 nan 0.000 0.523 300 C N 0.199 119.035 119.300 -0.773 0.000 2.419 300 C HA -0.022 4.438 4.460 -0.000 0.000 0.283 300 C C 2.605 177.401 174.990 -0.322 0.000 1.373 300 C CA 0.710 59.269 59.018 -0.766 0.000 1.781 300 C CB -2.344 25.015 27.740 -0.634 0.000 1.886 300 C HN 1.021 nan 8.230 nan 0.000 0.520 301 T N -2.155 112.262 114.554 -0.228 0.000 3.088 301 T HA 0.001 4.351 4.350 -0.000 0.000 0.259 301 T C 1.539 176.182 174.700 -0.095 0.000 1.122 301 T CA 0.922 62.945 62.100 -0.129 0.000 1.095 301 T CB -0.498 68.313 68.868 -0.094 0.000 0.930 301 T HN 0.715 nan 8.240 nan 0.000 0.508 302 Q N 0.133 119.867 119.800 -0.110 0.000 2.425 302 Q HA 0.255 4.595 4.340 -0.000 0.000 0.204 302 Q C 1.994 177.971 176.000 -0.038 0.000 0.933 302 Q CA -0.023 55.743 55.803 -0.062 0.000 0.939 302 Q CB 0.175 28.879 28.738 -0.056 0.000 1.044 302 Q HN 0.370 nan 8.270 nan 0.000 0.513 303 V N 1.125 121.006 119.914 -0.054 0.000 2.488 303 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 303 V C -1.013 175.100 176.094 0.032 0.000 1.046 303 V CA 1.266 63.568 62.300 0.003 0.000 1.053 303 V CB -0.736 31.098 31.823 0.018 0.000 0.679 303 V HN 0.215 nan 8.190 nan 0.000 0.458 304 P HA -0.188 nan 4.420 nan 0.000 0.217 304 P C 1.748 179.088 177.300 0.067 0.000 1.151 304 P CA 1.393 64.515 63.100 0.036 0.000 0.849 304 P CB -0.067 31.640 31.700 0.013 0.000 0.787 305 L N -1.692 119.559 121.223 0.046 0.000 2.187 305 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 305 L C 2.213 179.118 176.870 0.057 0.000 1.100 305 L CA 1.374 56.243 54.840 0.048 0.000 0.765 305 L CB -0.925 41.150 42.059 0.027 0.000 0.904 305 L HN -0.024 nan 8.230 nan 0.000 0.437 306 L N -1.716 119.547 121.223 0.067 0.000 2.478 306 L HA -0.084 4.256 4.340 -0.000 0.000 0.223 306 L C 0.712 177.630 176.870 0.080 0.000 1.140 306 L CA -0.205 54.673 54.840 0.062 0.000 0.842 306 L CB -0.702 41.397 42.059 0.066 0.000 0.953 306 L HN 0.240 nan 8.230 nan 0.000 0.452 307 H N 0.648 119.730 119.070 0.021 0.000 3.004 307 H HA 0.084 4.640 4.556 -0.000 0.000 0.316 307 H C -0.207 175.129 175.328 0.014 0.000 1.014 307 H CA 0.405 56.465 56.048 0.020 0.000 1.454 307 H CB 0.607 30.381 29.762 0.020 0.000 1.472 307 H HN -0.139 nan 8.280 nan 0.000 0.571 308 T N 3.437 117.631 114.554 -0.599 0.000 2.879 308 T HA 0.135 4.485 4.350 -0.000 0.000 0.290 308 T C 1.072 175.397 174.700 -0.626 0.000 0.993 308 T CA -0.239 61.542 62.100 -0.531 0.000 0.975 308 T CB 0.683 69.426 68.868 -0.207 0.000 0.981 308 T HN 0.899 nan 8.240 nan 0.000 0.439 309 E N 2.732 122.640 120.200 -0.487 0.000 2.233 309 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 309 E C 1.139 177.679 176.600 -0.100 0.000 1.004 309 E CA 1.832 58.107 56.400 -0.207 0.000 0.819 309 E CB -0.067 29.582 29.700 -0.084 0.000 0.738 309 E HN 0.517 nan 8.360 nan 0.000 0.478 310 S N -0.299 115.337 115.700 -0.107 0.000 2.650 310 S HA 0.315 4.785 4.470 -0.000 0.000 0.240 310 S C 0.846 175.417 174.600 -0.049 0.000 1.007 310 S CA -0.310 57.855 58.200 -0.058 0.000 0.984 310 S CB 0.659 63.830 63.200 -0.048 0.000 0.910 310 S HN 0.367 nan 8.310 nan 0.000 0.509 311 G N 1.466 110.230 108.800 -0.060 0.000 2.414 311 G HA2 0.316 4.276 3.960 -0.000 0.000 0.236 311 G HA3 0.316 4.276 3.960 -0.000 0.000 0.236 311 G C 0.899 175.793 174.900 -0.009 0.000 1.293 311 G CA 0.045 45.126 45.100 -0.032 0.000 0.869 311 G HN 0.920 nan 8.290 nan 0.000 0.556 312 V N 0.444 120.354 119.914 -0.006 0.000 3.510 312 V HA 0.177 4.297 4.120 -0.000 0.000 0.270 312 V C 0.645 176.744 176.094 0.009 0.000 1.201 312 V CA 0.269 62.568 62.300 -0.002 0.000 1.166 312 V CB -0.656 31.165 31.823 -0.005 0.000 0.825 312 V HN 0.307 nan 8.190 nan 0.000 0.484 313 V N 0.705 120.632 119.914 0.021 0.000 2.487 313 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 313 V C -0.114 176.012 176.094 0.054 0.000 1.028 313 V CA -0.557 61.764 62.300 0.035 0.000 0.860 313 V CB 1.790 33.635 31.823 0.035 0.000 0.991 313 V HN 0.139 nan 8.190 nan 0.000 0.427 314 V N 5.006 124.956 119.914 0.059 0.000 2.385 314 V HA 0.278 4.398 4.120 -0.000 0.000 0.269 314 V C 0.260 176.408 176.094 0.089 0.000 1.043 314 V CA -0.215 62.134 62.300 0.081 0.000 0.906 314 V CB 1.239 33.108 31.823 0.076 0.000 0.995 314 V HN 0.945 nan 8.190 nan 0.000 0.467 315 Q N 4.352 124.214 119.800 0.102 0.000 2.322 315 Q HA 0.361 4.701 4.340 -0.000 0.000 0.256 315 Q C -1.093 174.977 176.000 0.117 0.000 0.960 315 Q CA -0.926 54.938 55.803 0.101 0.000 0.934 315 Q CB 1.111 29.910 28.738 0.101 0.000 1.200 315 Q HN 0.554 nan 8.270 nan 0.000 0.435 316 L N 5.257 126.551 121.223 0.119 0.000 2.410 316 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 316 L C 0.712 177.672 176.870 0.150 0.000 1.144 316 L CA 0.840 55.767 54.840 0.144 0.000 0.863 316 L CB 0.774 42.922 42.059 0.148 0.000 1.140 316 L HN 0.858 nan 8.230 nan 0.000 0.463 317 L N 3.033 124.362 121.223 0.176 0.000 2.316 317 L HA 0.413 4.753 4.340 -0.000 0.000 0.207 317 L C 0.628 177.597 176.870 0.165 0.000 1.070 317 L CA 0.471 55.403 54.840 0.153 0.000 0.820 317 L CB 0.072 42.207 42.059 0.126 0.000 0.992 317 L HN 0.759 nan 8.230 nan 0.000 0.466 318 A N -0.942 122.034 122.820 0.259 0.000 2.597 318 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 318 A C -1.610 176.182 177.584 0.346 0.000 1.057 318 A CA -0.450 51.766 52.037 0.299 0.000 0.674 318 A CB 1.353 20.525 19.000 0.287 0.000 1.278 318 A HN -0.227 nan 8.150 nan 0.000 0.416 319 V N 1.792 121.916 119.914 0.350 0.000 2.588 319 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 319 V C -0.933 175.342 176.094 0.303 0.000 1.042 319 V CA -0.915 61.540 62.300 0.258 0.000 0.877 319 V CB 1.944 33.880 31.823 0.188 0.000 0.996 319 V HN 0.785 nan 8.190 nan 0.000 0.425 320 N N 4.394 123.211 118.700 0.195 0.000 2.354 320 N HA 0.670 5.410 4.740 -0.000 0.000 0.287 320 N C -1.250 174.257 175.510 -0.005 0.000 1.016 320 N CA -0.487 52.645 53.050 0.135 0.000 0.871 320 N CB 2.208 40.825 38.487 0.217 0.000 1.299 320 N HN 0.453 nan 8.380 nan 0.000 0.482 321 I N 2.228 122.744 120.570 -0.091 0.000 2.478 321 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 321 I C 0.178 176.221 176.117 -0.124 0.000 1.042 321 I CA -0.562 60.673 61.300 -0.108 0.000 1.067 321 I CB 1.666 39.580 38.000 -0.144 0.000 1.233 321 I HN 0.342 nan 8.210 nan 0.000 0.431 322 L N 8.071 129.247 121.223 -0.078 0.000 2.640 322 L HA -0.073 4.267 4.340 -0.000 0.000 0.280 322 L C -1.030 175.784 176.870 -0.093 0.000 1.229 322 L CA -0.534 54.263 54.840 -0.071 0.000 0.919 322 L CB 0.268 42.308 42.059 -0.030 0.000 1.168 322 L HN 0.366 nan 8.230 nan 0.000 0.496 323 P HA -0.240 nan 4.420 nan 0.000 0.216 323 P C 1.199 178.451 177.300 -0.081 0.000 1.153 323 P CA 1.491 64.521 63.100 -0.118 0.000 0.858 323 P CB 0.083 31.716 31.700 -0.113 0.000 0.789 324 E N -0.806 119.361 120.200 -0.055 0.000 2.209 324 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 324 E C 0.974 177.554 176.600 -0.032 0.000 0.993 324 E CA 1.052 57.430 56.400 -0.037 0.000 0.819 324 E CB -0.895 28.791 29.700 -0.023 0.000 0.745 324 E HN 0.160 nan 8.360 nan 0.000 0.477 325 L N 1.444 122.646 121.223 -0.035 0.000 2.741 325 L HA 0.192 4.532 4.340 -0.000 0.000 0.237 325 L C 0.379 177.217 176.870 -0.054 0.000 1.178 325 L CA 0.409 55.234 54.840 -0.024 0.000 0.973 325 L CB -0.093 41.969 42.059 0.004 0.000 1.255 325 L HN 0.078 nan 8.230 nan 0.000 0.498 326 Q N 0.152 119.907 119.800 -0.076 0.000 2.317 326 Q HA 0.190 4.530 4.340 -0.000 0.000 0.229 326 Q C 0.191 176.144 176.000 -0.079 0.000 0.984 326 Q CA -0.448 55.294 55.803 -0.100 0.000 0.911 326 Q CB 0.482 29.142 28.738 -0.129 0.000 1.217 326 Q HN 0.213 nan 8.270 nan 0.000 0.501 327 N N 0.829 119.477 118.700 -0.086 0.000 2.747 327 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 327 N C -0.397 175.081 175.510 -0.053 0.000 1.107 327 N CA 0.842 53.855 53.050 -0.062 0.000 0.707 327 N CB -0.734 37.723 38.487 -0.051 0.000 1.054 327 N HN 0.654 nan 8.380 nan 0.000 0.555 328 Q N -0.954 118.810 119.800 -0.059 0.000 2.149 328 Q HA 0.291 4.630 4.340 -0.000 0.000 0.221 328 Q C 1.210 177.167 176.000 -0.071 0.000 0.807 328 Q CA 0.507 56.274 55.803 -0.061 0.000 1.000 328 Q CB 0.929 29.641 28.738 -0.043 0.000 1.157 328 Q HN 0.494 nan 8.270 nan 0.000 0.487 329 G N 0.876 109.644 108.800 -0.055 0.000 2.157 329 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.239 329 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.239 329 G C 0.647 175.514 174.900 -0.055 0.000 0.982 329 G CA 0.241 45.321 45.100 -0.033 0.000 0.650 329 G HN 0.315 nan 8.290 nan 0.000 0.527 330 L N 0.396 121.559 121.223 -0.101 0.000 2.023 330 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 330 L C 3.172 179.977 176.870 -0.110 0.000 1.073 330 L CA 1.850 56.588 54.840 -0.170 0.000 0.745 330 L CB -0.936 40.997 42.059 -0.210 0.000 0.900 330 L HN 0.342 nan 8.230 nan 0.000 0.435 331 G N 0.040 108.793 108.800 -0.077 0.000 2.513 331 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.219 331 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.219 331 G C 1.176 176.207 174.900 0.219 0.000 1.160 331 G CA 1.365 46.463 45.100 -0.005 0.000 0.767 331 G HN 0.420 nan 8.290 nan 0.000 0.571 332 D N 0.547 121.110 120.400 0.273 0.000 2.103 332 D HA -0.134 4.505 4.640 -0.000 0.000 0.190 332 D C 2.649 178.991 176.300 0.070 0.000 0.997 332 D CA 1.229 55.392 54.000 0.273 0.000 0.833 332 D CB -0.297 40.687 40.800 0.307 0.000 0.961 332 D HN 0.302 nan 8.370 nan 0.000 0.447 333 R N -0.804 119.705 120.500 0.015 0.000 2.091 333 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 333 R C 2.325 178.587 176.300 -0.063 0.000 1.136 333 R CA 0.933 57.010 56.100 -0.038 0.000 0.959 333 R CB -0.485 29.754 30.300 -0.102 0.000 0.856 333 R HN 0.226 nan 8.270 nan 0.000 0.437 334 L N 0.360 121.531 121.223 -0.087 0.000 2.027 334 L HA -0.114 4.225 4.340 -0.000 0.000 0.206 334 L C 1.967 178.804 176.870 -0.054 0.000 1.074 334 L CA 1.442 56.225 54.840 -0.095 0.000 0.745 334 L CB -0.540 41.460 42.059 -0.099 0.000 0.898 334 L HN 0.153 nan 8.230 nan 0.000 0.433 335 L N -0.852 120.320 121.223 -0.084 0.000 2.093 335 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 335 L C 2.418 179.149 176.870 -0.232 0.000 1.085 335 L CA 1.652 56.373 54.840 -0.200 0.000 0.755 335 L CB -0.861 40.942 42.059 -0.427 0.000 0.904 335 L HN 0.266 nan 8.230 nan 0.000 0.435 336 E N -0.817 119.275 120.200 -0.179 0.000 2.110 336 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 336 E C 2.116 178.674 176.600 -0.071 0.000 0.988 336 E CA 1.445 57.788 56.400 -0.094 0.000 0.804 336 E CB -0.425 29.276 29.700 0.002 0.000 0.745 336 E HN 0.582 nan 8.360 nan 0.000 0.458 337 F N 0.652 120.487 119.950 -0.191 0.000 2.113 337 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 337 F C 2.377 178.036 175.800 -0.235 0.000 1.103 337 F CA 1.396 59.261 58.000 -0.225 0.000 1.248 337 F CB -0.210 38.605 39.000 -0.310 0.000 0.999 337 F HN -0.003 nan 8.300 nan 0.000 0.475 338 M N 0.400 119.913 119.600 -0.146 0.000 2.065 338 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 338 M C 1.862 178.059 176.300 -0.171 0.000 1.069 338 M CA 1.753 56.958 55.300 -0.159 0.000 1.110 338 M CB -0.972 31.604 32.600 -0.040 0.000 1.328 338 M HN 0.202 nan 8.290 nan 0.000 0.405 339 L N 0.202 121.295 121.223 -0.217 0.000 2.012 339 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 339 L C 2.539 179.278 176.870 -0.218 0.000 1.073 339 L CA 1.818 56.519 54.840 -0.231 0.000 0.748 339 L CB -1.690 40.200 42.059 -0.283 0.000 0.891 339 L HN 0.418 nan 8.230 nan 0.000 0.431 340 Q N -1.755 117.892 119.800 -0.254 0.000 2.084 340 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 340 Q C 2.249 178.080 176.000 -0.282 0.000 0.978 340 Q CA 1.747 57.393 55.803 -0.261 0.000 0.844 340 Q CB -0.538 28.046 28.738 -0.257 0.000 0.898 340 Q HN 0.559 nan 8.270 nan 0.000 0.426 341 Y N 0.668 120.639 120.300 -0.549 0.000 2.145 341 Y HA -0.270 4.279 4.550 -0.000 0.000 0.286 341 Y C 2.516 178.295 175.900 -0.201 0.000 1.145 341 Y CA 1.398 59.224 58.100 -0.456 0.000 1.148 341 Y CB -0.601 37.462 38.460 -0.663 0.000 0.981 341 Y HN 0.111 nan 8.280 nan 0.000 0.507 342 C N 0.694 119.886 119.300 -0.181 0.000 2.398 342 C HA -0.242 4.218 4.460 -0.000 0.000 0.276 342 C C 3.070 177.936 174.990 -0.207 0.000 1.222 342 C CA 1.487 60.397 59.018 -0.181 0.000 1.746 342 C CB -1.872 25.830 27.740 -0.063 0.000 2.039 342 C HN 0.757 nan 8.230 nan 0.000 0.470 343 A N -0.318 122.391 122.820 -0.186 0.000 2.042 343 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 343 A C 2.024 179.506 177.584 -0.170 0.000 1.167 343 A CA 1.821 53.761 52.037 -0.163 0.000 0.649 343 A CB -0.379 18.518 19.000 -0.171 0.000 0.809 343 A HN 0.724 nan 8.150 nan 0.000 0.457 344 Q N -0.661 119.002 119.800 -0.229 0.000 2.392 344 Q HA 0.254 4.594 4.340 -0.000 0.000 0.203 344 Q C 0.163 176.027 176.000 -0.227 0.000 0.917 344 Q CA 0.144 55.822 55.803 -0.209 0.000 0.939 344 Q CB -0.087 28.530 28.738 -0.202 0.000 1.063 344 Q HN 0.720 nan 8.270 nan 0.000 0.516 345 I N 1.559 121.965 120.570 -0.273 0.000 2.452 345 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 345 I C 0.400 176.442 176.117 -0.125 0.000 1.079 345 I CA -0.241 60.927 61.300 -0.220 0.000 1.387 345 I CB 0.766 38.628 38.000 -0.229 0.000 1.404 345 I HN -0.194 nan 8.210 nan 0.000 0.522 346 S N 4.875 120.520 115.700 -0.093 0.000 2.575 346 S HA 0.162 4.632 4.470 -0.000 0.000 0.295 346 S C 1.113 175.682 174.600 -0.050 0.000 1.267 346 S CA 0.796 58.959 58.200 -0.061 0.000 1.074 346 S CB 0.359 63.531 63.200 -0.047 0.000 0.829 346 S HN 1.111 nan 8.310 nan 0.000 0.497 347 G N 2.315 111.090 108.800 -0.042 0.000 2.147 347 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 347 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 347 G C -0.044 174.838 174.900 -0.030 0.000 1.005 347 G CA 0.020 45.101 45.100 -0.032 0.000 0.713 347 G HN 0.710 nan 8.290 nan 0.000 0.515 348 V N -0.220 119.672 119.914 -0.038 0.000 2.435 348 V HA 0.511 4.631 4.120 -0.000 0.000 0.290 348 V C 0.905 176.984 176.094 -0.025 0.000 1.030 348 V CA 0.022 62.304 62.300 -0.030 0.000 0.881 348 V CB 1.625 33.422 31.823 -0.042 0.000 0.983 348 V HN 0.434 nan 8.190 nan 0.000 0.445 349 E N 2.682 122.876 120.200 -0.010 0.000 2.399 349 E HA 0.256 4.605 4.350 -0.000 0.000 0.205 349 E C 0.213 176.819 176.600 0.011 0.000 0.906 349 E CA 0.065 56.463 56.400 -0.003 0.000 0.998 349 E CB 1.051 30.751 29.700 -0.000 0.000 1.002 349 E HN 0.538 nan 8.360 nan 0.000 0.501 350 K N 0.563 120.974 120.400 0.020 0.000 2.532 350 K HA 0.429 4.749 4.320 -0.000 0.000 0.265 350 K C -1.939 174.693 176.600 0.053 0.000 0.948 350 K CA -0.705 55.607 56.287 0.042 0.000 0.842 350 K CB 2.859 35.382 32.500 0.038 0.000 1.392 350 K HN -0.073 nan 8.250 nan 0.000 0.436 351 V N 3.604 123.572 119.914 0.090 0.000 2.656 351 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 351 V C -1.220 174.971 176.094 0.162 0.000 1.051 351 V CA -0.343 62.019 62.300 0.104 0.000 0.893 351 V CB 1.630 33.489 31.823 0.060 0.000 0.999 351 V HN 0.600 nan 8.190 nan 0.000 0.426 352 V N 2.946 122.934 119.914 0.123 0.000 3.074 352 V HA 1.107 5.227 4.120 -0.000 0.000 0.314 352 V C -0.165 175.985 176.094 0.092 0.000 1.117 352 V CA -0.332 62.029 62.300 0.101 0.000 1.014 352 V CB 1.513 33.359 31.823 0.038 0.000 1.057 352 V HN 2.147 nan 8.190 nan 0.000 0.438 353 A N 1.389 124.227 122.820 0.030 0.000 2.517 353 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 353 A C -1.122 176.382 177.584 -0.132 0.000 1.050 353 A CA -0.515 51.516 52.037 -0.009 0.000 0.694 353 A CB 1.944 20.967 19.000 0.039 0.000 1.277 353 A HN 1.446 nan 8.150 nan 0.000 0.400 354 V N 2.653 122.469 119.914 -0.162 0.000 2.320 354 V HA 0.449 4.569 4.120 -0.000 0.000 0.265 354 V C 0.845 176.800 176.094 -0.232 0.000 1.048 354 V CA 0.296 62.398 62.300 -0.331 0.000 0.865 354 V CB 0.495 31.880 31.823 -0.731 0.000 1.043 354 V HN 1.046 nan 8.190 nan 0.000 0.474 355 T N 5.553 119.987 114.554 -0.200 0.000 2.946 355 T HA 0.858 5.208 4.350 -0.000 0.000 0.295 355 T C -0.501 174.160 174.700 -0.064 0.000 1.143 355 T CA -0.310 61.748 62.100 -0.071 0.000 0.944 355 T CB 1.019 69.864 68.868 -0.038 0.000 1.800 355 T HN 0.652 nan 8.240 nan 0.000 0.590 356 L N -1.734 119.503 121.223 0.024 0.000 2.775 356 L HA 0.704 5.044 4.340 -0.000 0.000 0.263 356 L C -1.079 175.844 176.870 0.088 0.000 1.017 356 L CA -1.320 53.531 54.840 0.020 0.000 0.891 356 L CB 0.931 42.993 42.059 0.005 0.000 1.482 356 L HN 0.572 nan 8.230 nan 0.000 0.410 357 C N 0.175 119.525 119.300 0.083 0.000 2.403 357 C HA 0.556 5.016 4.460 -0.000 0.000 0.361 357 C C 1.452 176.531 174.990 0.148 0.000 1.274 357 C CA -0.267 58.847 59.018 0.159 0.000 2.433 357 C CB 1.440 29.312 27.740 0.220 0.000 2.323 357 C HN 1.016 nan 8.230 nan 0.000 0.614 358 R N -0.168 120.439 120.500 0.179 0.000 2.470 358 R HA 0.153 4.493 4.340 -0.000 0.000 0.210 358 R C 0.469 176.843 176.300 0.123 0.000 0.873 358 R CA 0.217 56.397 56.100 0.133 0.000 1.015 358 R CB 0.073 30.448 30.300 0.125 0.000 1.348 358 R HN 0.683 nan 8.270 nan 0.000 0.650 359 N N 0.138 118.955 118.700 0.194 0.000 2.214 359 N HA -0.029 4.711 4.740 -0.000 0.000 0.214 359 N C 0.434 175.996 175.510 0.087 0.000 1.132 359 N CA -0.021 53.142 53.050 0.187 0.000 0.856 359 N CB 0.268 38.941 38.487 0.309 0.000 1.020 359 N HN 0.188 nan 8.380 nan 0.000 0.509 360 Y N 2.923 123.070 120.300 -0.255 0.000 2.151 360 Y HA -0.069 4.481 4.550 -0.000 0.000 0.284 360 Y C -0.928 174.811 175.900 -0.269 0.000 1.166 360 Y CA 1.490 59.214 58.100 -0.627 0.000 1.163 360 Y CB -1.090 37.059 38.460 -0.518 0.000 0.974 360 Y HN 0.043 nan 8.280 nan 0.000 0.511 361 P HA -0.129 nan 4.420 nan 0.000 0.219 361 P C 0.972 178.121 177.300 -0.252 0.000 1.146 361 P CA 2.050 64.954 63.100 -0.327 0.000 0.808 361 P CB -0.048 31.568 31.700 -0.139 0.000 0.779 362 D N -2.332 117.975 120.400 -0.155 0.000 2.350 362 D HA -0.112 4.528 4.640 -0.000 0.000 0.216 362 D C 0.904 176.995 176.300 -0.348 0.000 0.968 362 D CA 1.106 54.990 54.000 -0.192 0.000 0.894 362 D CB -0.334 40.381 40.800 -0.141 0.000 0.909 362 D HN 0.361 nan 8.370 nan 0.000 0.520 363 Y N 0.024 120.170 120.300 -0.258 0.000 2.481 363 Y HA 0.100 4.650 4.550 -0.000 0.000 0.247 363 Y C 1.084 176.857 175.900 -0.212 0.000 1.151 363 Y CA -0.475 57.524 58.100 -0.168 0.000 1.238 363 Y CB 0.344 38.769 38.460 -0.057 0.000 1.179 363 Y HN -0.197 nan 8.280 nan 0.000 0.524 364 S N 2.059 117.622 115.700 -0.227 0.000 2.573 364 S HA 0.069 4.539 4.470 -0.000 0.000 0.277 364 S C -1.360 173.198 174.600 -0.070 0.000 1.346 364 S CA -0.975 57.108 58.200 -0.195 0.000 1.034 364 S CB 0.719 63.779 63.200 -0.234 0.000 0.879 364 S HN 0.218 nan 8.310 nan 0.000 0.528 365 P HA 0.181 nan 4.420 nan 0.000 0.253 365 P C 0.085 177.420 177.300 0.060 0.000 1.459 365 P CA -0.287 62.814 63.100 0.003 0.000 0.908 365 P CB -0.229 31.484 31.700 0.022 0.000 1.470 366 M N 1.963 121.613 119.600 0.084 0.000 2.284 366 M HA 0.135 4.614 4.480 -0.000 0.000 0.351 366 M C -2.171 174.283 176.300 0.257 0.000 1.443 366 M CA -1.275 54.128 55.300 0.172 0.000 1.031 366 M CB 0.151 32.894 32.600 0.239 0.000 1.893 366 M HN -0.173 nan 8.290 nan 0.000 0.456 367 P HA -0.035 nan 4.420 nan 0.000 0.267 367 P C 0.058 177.500 177.300 0.237 0.000 1.200 367 P CA -0.046 63.178 63.100 0.207 0.000 0.772 367 P CB 0.504 32.282 31.700 0.130 0.000 0.855 368 M N 4.049 123.713 119.600 0.106 0.000 2.213 368 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 368 M C 1.673 177.970 176.300 -0.005 0.000 1.062 368 M CA 2.105 57.331 55.300 -0.123 0.000 1.105 368 M CB -1.162 31.176 32.600 -0.437 0.000 1.385 368 M HN 0.362 nan 8.290 nan 0.000 0.417 369 A N -0.636 122.201 122.820 0.028 0.000 1.972 369 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 369 A C 1.961 179.608 177.584 0.106 0.000 1.169 369 A CA 2.047 54.111 52.037 0.045 0.000 0.635 369 A CB -0.650 18.384 19.000 0.057 0.000 0.810 369 A HN 0.589 nan 8.150 nan 0.000 0.446 370 E N -1.999 118.281 120.200 0.133 0.000 2.140 370 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 370 E C 1.641 178.314 176.600 0.122 0.000 0.973 370 E CA 0.666 57.160 56.400 0.157 0.000 0.829 370 E CB -0.408 29.378 29.700 0.143 0.000 0.781 370 E HN 0.739 nan 8.360 nan 0.000 0.466 371 Y N 1.428 121.739 120.300 0.018 0.000 2.207 371 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 371 Y C 1.809 177.630 175.900 -0.133 0.000 1.156 371 Y CA 1.659 59.737 58.100 -0.037 0.000 1.182 371 Y CB -0.129 38.382 38.460 0.085 0.000 0.979 371 Y HN 0.140 nan 8.280 nan 0.000 0.521 372 I N -2.573 117.841 120.570 -0.260 0.000 3.083 372 I HA -0.170 4.000 4.170 -0.000 0.000 0.273 372 I C 0.906 176.652 176.117 -0.618 0.000 1.297 372 I CA 1.338 62.358 61.300 -0.467 0.000 1.452 372 I CB -0.442 37.304 38.000 -0.424 0.000 1.078 372 I HN 0.236 nan 8.210 nan 0.000 0.484 373 H N 0.390 119.348 119.070 -0.187 0.000 2.893 373 H HA 0.250 4.806 4.556 -0.000 0.000 0.270 373 H C 0.226 175.455 175.328 -0.166 0.000 1.095 373 H CA -0.279 55.681 56.048 -0.146 0.000 1.186 373 H CB 0.190 29.900 29.762 -0.086 0.000 1.562 373 H HN 0.395 nan 8.280 nan 0.000 0.536 374 Q N 2.433 122.120 119.800 -0.189 0.000 2.262 374 Q HA 0.114 4.454 4.340 -0.000 0.000 0.272 374 Q C -0.619 175.274 176.000 -0.178 0.000 1.076 374 Q CA 0.420 56.106 55.803 -0.195 0.000 0.905 374 Q CB 0.347 28.873 28.738 -0.352 0.000 1.182 374 Q HN 0.168 nan 8.270 nan 0.000 0.390 375 K N 2.982 123.334 120.400 -0.080 0.000 2.221 375 K HA 0.403 4.723 4.320 -0.000 0.000 0.243 375 K C -0.345 176.244 176.600 -0.018 0.000 0.968 375 K CA -1.025 55.231 56.287 -0.052 0.000 0.846 375 K CB 1.083 33.565 32.500 -0.029 0.000 1.141 375 K HN 0.776 nan 8.250 nan 0.000 0.434 376 N N -0.345 118.351 118.700 -0.006 0.000 2.593 376 N HA 0.008 4.748 4.740 -0.000 0.000 0.304 376 N C 0.611 176.128 175.510 0.012 0.000 1.296 376 N CA -0.322 52.738 53.050 0.017 0.000 0.950 376 N CB 0.065 38.569 38.487 0.029 0.000 1.127 376 N HN 0.664 nan 8.380 nan 0.000 0.587 377 E N -0.807 119.403 120.200 0.017 0.000 2.085 377 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 377 E C 1.257 177.859 176.600 0.004 0.000 0.994 377 E CA 1.687 58.094 56.400 0.012 0.000 0.801 377 E CB -0.500 29.209 29.700 0.014 0.000 0.743 377 E HN 0.492 nan 8.360 nan 0.000 0.453 378 S N 0.080 115.782 115.700 0.003 0.000 2.537 378 S HA 0.042 4.512 4.470 -0.000 0.000 0.240 378 S C 1.529 176.124 174.600 -0.008 0.000 0.981 378 S CA 0.722 58.921 58.200 -0.002 0.000 0.948 378 S CB -0.234 62.964 63.200 -0.002 0.000 0.759 378 S HN 0.687 nan 8.310 nan 0.000 0.531 379 G N 0.433 109.229 108.800 -0.008 0.000 2.148 379 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 379 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 379 G C -0.175 174.714 174.900 -0.019 0.000 0.981 379 G CA -0.105 44.987 45.100 -0.013 0.000 0.670 379 G HN 0.362 nan 8.290 nan 0.000 0.528 380 L N 0.463 121.676 121.223 -0.017 0.000 2.334 380 L HA 0.604 4.944 4.340 -0.000 0.000 0.277 380 L C 1.098 177.950 176.870 -0.031 0.000 1.075 380 L CA -0.823 54.005 54.840 -0.021 0.000 0.804 380 L CB 1.314 43.366 42.059 -0.012 0.000 1.174 380 L HN 0.168 nan 8.230 nan 0.000 0.438 381 L N 3.458 124.654 121.223 -0.044 0.000 2.490 381 L HA 0.037 4.377 4.340 -0.000 0.000 0.274 381 L C 1.410 178.230 176.870 -0.083 0.000 1.201 381 L CA -0.189 54.599 54.840 -0.087 0.000 0.869 381 L CB 0.762 42.761 42.059 -0.101 0.000 1.123 381 L HN 0.650 nan 8.230 nan 0.000 0.484 382 V N -0.770 119.058 119.914 -0.143 0.000 2.667 382 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 382 V C 0.791 176.867 176.094 -0.030 0.000 1.065 382 V CA 0.848 63.102 62.300 -0.076 0.000 1.083 382 V CB -0.425 31.349 31.823 -0.081 0.000 0.692 382 V HN 0.835 nan 8.190 nan 0.000 0.468 383 D N 2.057 122.385 120.400 -0.120 0.000 2.343 383 D HA 0.229 4.869 4.640 -0.000 0.000 0.255 383 D C -1.074 175.268 176.300 0.069 0.000 1.187 383 D CA -1.680 52.343 54.000 0.037 0.000 0.875 383 D CB 1.531 42.344 40.800 0.021 0.000 1.136 383 D HN 0.183 nan 8.370 nan 0.000 0.469 384 P HA -0.167 nan 4.420 nan 0.000 0.218 384 P C 1.417 178.798 177.300 0.135 0.000 1.148 384 P CA 1.005 64.165 63.100 0.100 0.000 0.822 384 P CB 0.248 31.994 31.700 0.078 0.000 0.784 385 L N -1.462 119.854 121.223 0.155 0.000 2.156 385 L HA -0.053 4.286 4.340 -0.000 0.000 0.208 385 L C 2.726 179.783 176.870 0.311 0.000 1.095 385 L CA 0.948 55.920 54.840 0.219 0.000 0.770 385 L CB -0.752 41.441 42.059 0.223 0.000 0.914 385 L HN -0.089 nan 8.230 nan 0.000 0.439 386 L N -0.677 120.669 121.223 0.205 0.000 2.131 386 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 386 L C 2.768 179.733 176.870 0.157 0.000 1.087 386 L CA 0.806 55.746 54.840 0.167 0.000 0.767 386 L CB -0.536 41.526 42.059 0.005 0.000 0.917 386 L HN 0.226 nan 8.230 nan 0.000 0.441 387 R N 0.208 120.778 120.500 0.117 0.000 2.091 387 R HA -0.249 4.091 4.340 -0.000 0.000 0.238 387 R C 2.402 178.796 176.300 0.156 0.000 1.136 387 R CA 1.804 57.962 56.100 0.096 0.000 0.959 387 R CB -0.399 29.947 30.300 0.076 0.000 0.856 387 R HN 0.202 nan 8.270 nan 0.000 0.437 388 F N 1.193 121.176 119.950 0.055 0.000 2.120 388 F HA -0.288 4.239 4.527 0.000 0.000 0.300 388 F C 2.153 178.032 175.800 0.131 0.000 1.095 388 F CA 1.881 59.912 58.000 0.051 0.000 1.249 388 F CB -0.388 38.581 39.000 -0.052 0.000 0.995 388 F HN 0.150 nan 8.300 nan 0.000 0.480 389 H N -0.539 118.598 119.070 0.112 0.000 2.333 389 H HA -0.122 4.434 4.556 -0.000 0.000 0.302 389 H C 2.305 177.637 175.328 0.007 0.000 1.075 389 H CA 1.514 57.590 56.048 0.047 0.000 1.348 389 H CB -0.757 29.049 29.762 0.073 0.000 1.393 389 H HN 0.410 nan 8.280 nan 0.000 0.509 390 Q N 1.112 120.968 119.800 0.093 0.000 2.062 390 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 390 Q C 2.369 178.348 176.000 -0.035 0.000 0.996 390 Q CA 2.290 58.093 55.803 -0.001 0.000 0.859 390 Q CB -0.247 28.487 28.738 -0.007 0.000 0.920 390 Q HN 0.602 nan 8.270 nan 0.000 0.415 391 I N -2.772 117.750 120.570 -0.080 0.000 3.083 391 I HA -0.131 4.039 4.170 -0.000 0.000 0.273 391 I C 0.664 176.577 176.117 -0.340 0.000 1.297 391 I CA 1.151 62.331 61.300 -0.199 0.000 1.452 391 I CB -0.255 37.606 38.000 -0.231 0.000 1.078 391 I HN 0.132 nan 8.210 nan 0.000 0.484 392 H N 1.160 120.205 119.070 -0.041 0.000 2.549 392 H HA 0.416 4.971 4.556 -0.000 0.000 0.279 392 H C 1.499 176.938 175.328 0.184 0.000 1.018 392 H CA 0.534 56.603 56.048 0.036 0.000 1.175 392 H CB 0.848 30.586 29.762 -0.040 0.000 1.485 392 H HN 0.520 nan 8.280 nan 0.000 0.543 393 G N 0.020 108.901 108.800 0.137 0.000 2.179 393 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 393 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 393 G C 0.538 175.361 174.900 -0.129 0.000 0.990 393 G CA -0.143 44.998 45.100 0.068 0.000 0.646 393 G HN 0.621 nan 8.290 nan 0.000 0.517 394 A N 0.245 122.855 122.820 -0.349 0.000 2.483 394 A HA 0.546 4.865 4.320 -0.000 0.000 0.238 394 A C 0.608 177.987 177.584 -0.342 0.000 1.070 394 A CA 0.953 52.546 52.037 -0.740 0.000 0.770 394 A CB 0.458 19.044 19.000 -0.691 0.000 1.008 394 A HN 0.595 nan 8.150 nan 0.000 0.497 395 K N 2.892 123.102 120.400 -0.317 0.000 2.265 395 K HA 0.375 4.694 4.320 -0.000 0.000 0.267 395 K C -0.818 175.692 176.600 -0.149 0.000 0.994 395 K CA -0.670 55.515 56.287 -0.169 0.000 0.860 395 K CB 0.546 32.973 32.500 -0.123 0.000 1.099 395 K HN 0.583 nan 8.250 nan 0.000 0.448 396 I N 5.240 125.753 120.570 -0.094 0.000 2.494 396 I HA -0.017 4.153 4.170 -0.000 0.000 0.289 396 I C 1.339 177.437 176.117 -0.032 0.000 1.106 396 I CA 0.404 61.651 61.300 -0.088 0.000 1.369 396 I CB 0.516 38.456 38.000 -0.100 0.000 1.410 396 I HN 0.736 nan 8.210 nan 0.000 0.523 397 E N 6.238 126.399 120.200 -0.065 0.000 2.045 397 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 397 E C 0.404 176.995 176.600 -0.015 0.000 0.968 397 E CA 0.864 57.242 56.400 -0.037 0.000 0.813 397 E CB 0.459 30.126 29.700 -0.055 0.000 0.780 397 E HN 0.715 nan 8.360 nan 0.000 0.455 398 K N -0.850 119.521 120.400 -0.047 0.000 2.658 398 K HA 0.349 4.669 4.320 -0.000 0.000 0.293 398 K C -1.034 175.522 176.600 -0.074 0.000 1.026 398 K CA -0.661 55.604 56.287 -0.036 0.000 0.871 398 K CB 0.503 32.991 32.500 -0.019 0.000 1.524 398 K HN -0.140 nan 8.250 nan 0.000 0.400 399 L N 1.506 122.693 121.223 -0.060 0.000 2.426 399 L HA 0.292 4.631 4.340 -0.000 0.000 0.271 399 L C -0.286 176.548 176.870 -0.059 0.000 1.169 399 L CA -0.652 54.144 54.840 -0.074 0.000 0.836 399 L CB 0.367 42.392 42.059 -0.057 0.000 1.112 399 L HN 0.426 nan 8.230 nan 0.000 0.465 400 L N 4.993 126.172 121.223 -0.073 0.000 2.387 400 L HA 0.344 4.684 4.340 -0.000 0.000 0.259 400 L C -2.253 174.633 176.870 0.027 0.000 1.050 400 L CA -1.817 53.006 54.840 -0.028 0.000 0.922 400 L CB 1.131 43.141 42.059 -0.081 0.000 1.280 400 L HN 0.313 nan 8.230 nan 0.000 0.449 401 P HA 0.139 nan 4.420 nan 0.000 0.268 401 P C 0.920 178.260 177.300 0.066 0.000 1.204 401 P CA 0.520 63.641 63.100 0.035 0.000 0.768 401 P CB 1.055 32.768 31.700 0.022 0.000 0.842 402 G N 1.799 110.641 108.800 0.069 0.000 2.176 402 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.253 402 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.253 402 G C 0.866 175.808 174.900 0.069 0.000 0.979 402 G CA 0.257 45.392 45.100 0.059 0.000 0.641 402 G HN 0.519 nan 8.290 nan 0.000 0.530 403 Y N 0.997 121.285 120.300 -0.020 0.000 2.224 403 Y HA 0.125 4.675 4.550 -0.000 0.000 0.289 403 Y C 1.839 177.721 175.900 -0.030 0.000 1.146 403 Y CA 2.011 60.095 58.100 -0.026 0.000 1.182 403 Y CB 0.212 38.651 38.460 -0.035 0.000 0.983 403 Y HN 0.266 nan 8.280 nan 0.000 0.524 404 R N 0.007 120.557 120.500 0.084 0.000 2.443 404 R HA 0.188 4.528 4.340 -0.000 0.000 0.287 404 R C -2.296 174.016 176.300 0.020 0.000 1.425 404 R CA -1.668 54.441 56.100 0.015 0.000 1.300 404 R CB 0.855 31.187 30.300 0.053 0.000 1.129 404 R HN 0.055 nan 8.270 nan 0.000 0.577 405 P HA -0.189 nan 4.420 nan 0.000 0.220 405 P C 0.279 177.617 177.300 0.064 0.000 1.144 405 P CA 1.288 64.405 63.100 0.028 0.000 0.800 405 P CB 0.308 32.011 31.700 0.005 0.000 0.772 406 K N -1.577 118.859 120.400 0.060 0.000 2.367 406 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 406 K C 0.317 177.008 176.600 0.152 0.000 1.027 406 K CA 0.117 56.468 56.287 0.107 0.000 1.075 406 K CB 0.075 32.619 32.500 0.074 0.000 0.845 406 K HN 0.034 nan 8.250 nan 0.000 0.529 407 D N 1.703 122.151 120.400 0.080 0.000 2.522 407 D HA -0.020 4.620 4.640 -0.000 0.000 0.218 407 D C 0.969 177.276 176.300 0.013 0.000 1.149 407 D CA -0.606 53.390 54.000 -0.007 0.000 0.981 407 D CB 0.089 40.870 40.800 -0.032 0.000 1.041 407 D HN 0.249 nan 8.370 nan 0.000 0.518 408 W N 2.435 123.763 121.300 0.047 0.000 2.584 408 W HA 0.052 4.712 4.660 0.000 0.000 0.264 408 W C 0.820 177.383 176.519 0.074 0.000 1.264 408 W CA 0.019 57.395 57.345 0.051 0.000 1.306 408 W CB -0.382 29.103 29.460 0.042 0.000 1.110 408 W HN 0.274 nan 8.180 nan 0.000 0.606 409 E N 0.941 120.744 120.200 -0.661 0.000 2.150 409 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 409 E C 1.207 177.770 176.600 -0.061 0.000 0.985 409 E CA 0.851 56.934 56.400 -0.528 0.000 0.814 409 E CB -0.139 29.109 29.700 -0.754 0.000 0.752 409 E HN 0.157 nan 8.360 nan 0.000 0.466 410 N N 0.864 119.517 118.700 -0.079 0.000 2.276 410 N HA 0.015 4.755 4.740 -0.000 0.000 0.212 410 N C -0.600 174.883 175.510 -0.045 0.000 1.127 410 N CA 0.158 53.171 53.050 -0.061 0.000 0.834 410 N CB 0.676 39.111 38.487 -0.088 0.000 1.014 410 N HN 0.111 nan 8.380 nan 0.000 0.491 411 Q N -0.314 119.524 119.800 0.063 0.000 2.434 411 Q HA -0.253 4.087 4.340 -0.000 0.000 0.299 411 Q C 0.013 176.046 176.000 0.054 0.000 1.286 411 Q CA 0.878 56.737 55.803 0.093 0.000 0.872 411 Q CB -2.253 26.537 28.738 0.088 0.000 1.193 411 Q HN 0.596 nan 8.270 nan 0.000 0.466 412 T N -6.603 107.982 114.554 0.052 0.000 6.387 412 T HA -0.304 4.046 4.350 -0.000 0.000 0.290 412 T C 0.191 174.918 174.700 0.044 0.000 1.901 412 T CA 1.003 63.133 62.100 0.051 0.000 3.035 412 T CB -2.485 66.421 68.868 0.064 0.000 1.917 412 T HN 0.532 nan 8.240 nan 0.000 1.121 413 C N 2.159 121.459 119.300 0.001 0.000 2.452 413 C HA 0.771 5.231 4.460 -0.000 0.000 0.379 413 C C 1.635 176.609 174.990 -0.027 0.000 1.275 413 C CA -0.088 58.921 59.018 -0.015 0.000 2.056 413 C CB 0.371 28.063 27.740 -0.080 0.000 2.506 413 C HN 0.887 nan 8.230 nan 0.000 0.560 414 G N 1.791 110.569 108.800 -0.036 0.000 2.502 414 G HA2 0.596 4.556 3.960 -0.000 0.000 0.305 414 G HA3 0.596 4.556 3.960 -0.000 0.000 0.305 414 G C -1.070 173.718 174.900 -0.187 0.000 1.190 414 G CA -0.251 44.745 45.100 -0.174 0.000 0.933 414 G HN 0.649 nan 8.290 nan 0.000 0.503 415 V N 0.922 120.709 119.914 -0.212 0.000 2.443 415 V HA 0.281 4.400 4.120 -0.000 0.000 0.293 415 V C -0.370 175.592 176.094 -0.220 0.000 1.021 415 V CA -0.705 61.484 62.300 -0.186 0.000 0.848 415 V CB 1.277 33.009 31.823 -0.151 0.000 0.998 415 V HN 0.668 nan 8.190 nan 0.000 0.424 416 L N 7.590 128.695 121.223 -0.196 0.000 2.360 416 L HA 0.660 5.000 4.340 -0.000 0.000 0.276 416 L C -0.036 176.733 176.870 -0.170 0.000 1.121 416 L CA 0.486 55.217 54.840 -0.182 0.000 0.845 416 L CB 1.283 43.261 42.059 -0.136 0.000 1.143 416 L HN 0.629 nan 8.230 nan 0.000 0.452 417 V N 2.179 121.978 119.914 -0.191 0.000 2.960 417 V HA 0.999 5.119 4.120 -0.000 0.000 0.315 417 V C -0.424 175.574 176.094 -0.160 0.000 1.087 417 V CA -0.042 62.130 62.300 -0.215 0.000 0.982 417 V CB 1.748 33.371 31.823 -0.332 0.000 1.039 417 V HN 0.971 nan 8.190 nan 0.000 0.437 418 S N 1.866 117.443 115.700 -0.205 0.000 2.569 418 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 418 S C -1.549 172.903 174.600 -0.247 0.000 1.111 418 S CA -0.674 57.462 58.200 -0.107 0.000 0.887 418 S CB 1.678 64.847 63.200 -0.052 0.000 1.095 418 S HN 0.816 nan 8.310 nan 0.000 0.476 419 Y N 0.750 121.058 120.300 0.013 0.000 2.331 419 Y HA 0.384 4.934 4.550 -0.000 0.000 0.334 419 Y C -0.001 175.923 175.900 0.040 0.000 0.960 419 Y CA -0.756 57.366 58.100 0.035 0.000 1.130 419 Y CB 1.443 39.927 38.460 0.040 0.000 1.164 419 Y HN 0.747 nan 8.280 nan 0.000 0.458 420 D N 4.911 125.412 120.400 0.169 0.000 2.338 420 D HA 0.079 4.719 4.640 -0.000 0.000 0.255 420 D C 0.508 176.940 176.300 0.220 0.000 1.237 420 D CA 0.125 54.213 54.000 0.147 0.000 0.883 420 D CB 0.825 41.684 40.800 0.098 0.000 1.087 420 D HN 0.736 nan 8.370 nan 0.000 0.485 421 I N 0.819 121.468 120.570 0.131 0.000 3.891 421 I HA 0.116 4.286 4.170 -0.000 0.000 0.331 421 I C 1.537 177.649 176.117 -0.008 0.000 1.406 421 I CA -0.395 60.926 61.300 0.035 0.000 1.139 421 I CB 0.179 38.169 38.000 -0.016 0.000 1.056 421 I HN 0.180 nan 8.210 nan 0.000 0.399 422 Q N 1.233 121.085 119.800 0.086 0.000 2.230 422 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 422 Q C 1.793 177.834 176.000 0.067 0.000 0.963 422 Q CA 2.011 57.850 55.803 0.060 0.000 0.866 422 Q CB -0.360 28.421 28.738 0.071 0.000 0.931 422 Q HN 0.897 nan 8.270 nan 0.000 0.452 423 H N -1.247 117.822 119.070 -0.001 0.000 2.502 423 H HA 0.150 4.706 4.556 -0.001 0.000 0.283 423 H C 0.616 175.938 175.328 -0.010 0.000 1.015 423 H CA -0.092 55.954 56.048 -0.003 0.000 1.298 423 H CB 0.173 29.936 29.762 0.002 0.000 1.411 423 H HN -0.074 nan 8.280 nan 0.000 0.556 424 R N 0.000 120.223 120.500 -0.462 0.000 2.786 424 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 424 R CA 0.000 55.905 56.100 -0.326 0.000 0.921 424 R CB 0.000 30.074 30.300 -0.376 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535