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 1elr_1_A DATA FIRST_RESID 222 DATA SEQUENCE GKQALKEKEL GNDAYKKKDF DTALKHYDKA KELDPTNMTY ITNQAAVYFE DATA SEQUENCE KGDYNKCREL CEKAIEVGRE NREDYRQIAK AYARIGNSYF KEEKYKDAIH DATA SEQUENCE FYNKSLAEHR TPDVLKKCQQ AEKILKEQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 222 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 222 G C 0.000 174.931 174.900 0.051 0.000 0.946 222 G CA 0.000 45.130 45.100 0.050 0.000 0.502 223 K N 0.379 120.800 120.400 0.036 0.000 2.015 223 K HA -0.260 4.069 4.320 0.015 0.000 0.216 223 K C 2.273 178.891 176.600 0.030 0.000 1.052 223 K CA 2.367 58.673 56.287 0.031 0.000 0.937 223 K CB -0.090 32.423 32.500 0.022 0.000 0.719 223 K HN 0.227 nan 8.250 nan 0.000 0.446 224 Q N 0.465 120.279 119.800 0.023 0.000 2.096 224 Q HA -0.126 4.223 4.340 0.015 0.000 0.204 224 Q C 1.839 177.845 176.000 0.009 0.000 0.982 224 Q CA 2.210 58.022 55.803 0.015 0.000 0.850 224 Q CB -0.599 28.145 28.738 0.011 0.000 0.901 224 Q HN 0.470 nan 8.270 nan 0.000 0.422 225 A N -0.026 122.800 122.820 0.009 0.000 1.908 225 A HA -0.177 4.152 4.320 0.015 0.000 0.218 225 A C 2.142 179.715 177.584 -0.017 0.000 1.181 225 A CA 1.619 53.634 52.037 -0.037 0.000 0.627 225 A CB -0.811 18.201 19.000 0.020 0.000 0.818 225 A HN 0.461 nan 8.150 nan 0.000 0.445 226 L N -0.863 120.401 121.223 0.068 0.000 2.141 226 L HA -0.157 4.192 4.340 0.015 0.000 0.209 226 L C 2.540 179.441 176.870 0.052 0.000 1.094 226 L CA 1.175 56.074 54.840 0.098 0.000 0.763 226 L CB -0.358 41.757 42.059 0.093 0.000 0.908 226 L HN 0.287 nan 8.230 nan 0.000 0.437 227 K N -0.046 120.369 120.400 0.025 0.000 2.057 227 K HA -0.135 4.194 4.320 0.015 0.000 0.206 227 K C 1.972 178.564 176.600 -0.013 0.000 1.050 227 K CA 1.018 57.307 56.287 0.005 0.000 0.935 227 K CB -0.123 32.379 32.500 0.004 0.000 0.715 227 K HN 0.324 nan 8.250 nan 0.000 0.439 228 E N 1.055 121.256 120.200 0.002 0.000 2.077 228 E HA -0.177 4.182 4.350 0.015 0.000 0.193 228 E C 2.015 178.623 176.600 0.013 0.000 0.989 228 E CA 0.869 57.293 56.400 0.040 0.000 0.800 228 E CB -0.097 29.629 29.700 0.044 0.000 0.746 228 E HN 0.280 nan 8.360 nan 0.000 0.452 229 K N 0.831 121.244 120.400 0.022 0.000 2.063 229 K HA -0.182 4.148 4.320 0.015 0.000 0.208 229 K C 1.881 178.580 176.600 0.165 0.000 1.048 229 K CA 1.168 57.557 56.287 0.170 0.000 0.928 229 K CB 0.161 32.803 32.500 0.238 0.000 0.713 229 K HN -0.089 nan 8.250 nan 0.000 0.442 230 E N 0.920 121.162 120.200 0.071 0.000 2.106 230 E HA -0.137 4.222 4.350 0.015 0.000 0.192 230 E C 2.079 178.655 176.600 -0.040 0.000 0.984 230 E CA 0.778 57.200 56.400 0.037 0.000 0.806 230 E CB -0.144 29.567 29.700 0.018 0.000 0.750 230 E HN 0.379 nan 8.360 nan 0.000 0.458 231 L N -0.119 121.015 121.223 -0.149 0.000 2.141 231 L HA -0.074 4.275 4.340 0.015 0.000 0.209 231 L C 2.374 179.061 176.870 -0.304 0.000 1.094 231 L CA 1.139 55.796 54.840 -0.306 0.000 0.763 231 L CB -0.565 41.110 42.059 -0.639 0.000 0.908 231 L HN 0.175 nan 8.230 nan 0.000 0.437 232 G N -0.201 108.439 108.800 -0.266 0.000 2.402 232 G HA2 -0.237 3.732 3.960 0.015 0.000 0.216 232 G HA3 -0.237 3.732 3.960 0.015 0.000 0.216 232 G C 1.366 176.161 174.900 -0.175 0.000 1.162 232 G CA 0.474 45.324 45.100 -0.416 0.000 0.777 232 G HN 0.296 nan 8.290 nan 0.000 0.539 233 N N 1.473 120.227 118.700 0.090 0.000 2.104 233 N HA -0.087 4.662 4.740 0.015 0.000 0.190 233 N C 1.754 177.368 175.510 0.172 0.000 1.024 233 N CA 1.325 54.513 53.050 0.230 0.000 0.853 233 N CB -0.370 38.235 38.487 0.196 0.000 1.008 233 N HN 0.220 nan 8.380 nan 0.000 0.424 234 D N 0.800 121.234 120.400 0.058 0.000 2.123 234 D HA -0.088 4.561 4.640 0.015 0.000 0.196 234 D C 1.801 178.103 176.300 0.004 0.000 0.992 234 D CA 1.226 55.238 54.000 0.020 0.000 0.833 234 D CB -0.296 40.485 40.800 -0.032 0.000 0.954 234 D HN 0.256 nan 8.370 nan 0.000 0.455 235 A N 0.289 123.096 122.820 -0.022 0.000 1.873 235 A HA -0.202 4.127 4.320 0.015 0.000 0.215 235 A C 2.199 179.776 177.584 -0.011 0.000 1.186 235 A CA 1.281 53.291 52.037 -0.045 0.000 0.616 235 A CB -1.113 17.846 19.000 -0.068 0.000 0.823 235 A HN 0.324 nan 8.150 nan 0.000 0.442 236 Y N 1.084 121.375 120.300 -0.015 0.000 2.114 236 Y HA -0.268 4.293 4.550 0.017 0.000 0.282 236 Y C 2.113 178.059 175.900 0.075 0.000 1.165 236 Y CA 2.430 60.603 58.100 0.121 0.000 1.148 236 Y CB -0.313 38.291 38.460 0.240 0.000 0.972 236 Y HN 0.279 nan 8.280 nan 0.000 0.504 237 K N -0.221 120.182 120.400 0.004 0.000 2.209 237 K HA -0.123 4.206 4.320 0.015 0.000 0.204 237 K C 1.363 177.857 176.600 -0.177 0.000 1.048 237 K CA 1.216 57.435 56.287 -0.113 0.000 0.940 237 K CB -0.023 32.501 32.500 0.039 0.000 0.729 237 K HN 0.174 nan 8.250 nan 0.000 0.451 238 K N 0.698 120.989 120.400 -0.181 0.000 2.417 238 K HA 0.084 4.413 4.320 0.015 0.000 0.196 238 K C -0.134 176.270 176.600 -0.327 0.000 1.023 238 K CA 0.181 56.350 56.287 -0.196 0.000 1.122 238 K CB 0.496 32.909 32.500 -0.145 0.000 0.850 238 K HN 0.090 nan 8.250 nan 0.000 0.521 239 K N 0.884 120.969 120.400 -0.525 0.000 3.281 239 K HA -0.160 4.170 4.320 0.015 0.000 0.295 239 K C -0.289 175.629 176.600 -1.136 0.000 1.233 239 K CA 0.892 56.553 56.287 -1.044 0.000 0.866 239 K CB -1.076 31.050 32.500 -0.622 0.000 1.265 239 K HN 0.111 nan 8.250 nan 0.000 0.482 240 D N 0.448 120.460 120.400 -0.646 0.000 2.522 240 D HA 0.173 4.822 4.640 0.015 0.000 0.218 240 D C 0.584 176.734 176.300 -0.250 0.000 1.149 240 D CA -0.409 53.364 54.000 -0.378 0.000 0.981 240 D CB -0.307 40.378 40.800 -0.193 0.000 1.041 240 D HN 0.169 nan 8.370 nan 0.000 0.518 241 F N 0.532 120.462 119.950 -0.034 0.000 2.234 241 F HA -0.074 4.463 4.527 0.017 0.000 0.299 241 F C 2.090 177.858 175.800 -0.054 0.000 1.087 241 F CA 0.303 58.287 58.000 -0.026 0.000 1.340 241 F CB 0.113 39.084 39.000 -0.049 0.000 1.031 241 F HN 0.265 nan 8.300 nan 0.000 0.500 242 D N 0.051 120.512 120.400 0.103 0.000 2.097 242 D HA -0.150 4.499 4.640 0.015 0.000 0.197 242 D C 2.064 178.373 176.300 0.015 0.000 0.984 242 D CA 1.827 55.852 54.000 0.043 0.000 0.826 242 D CB -0.165 40.647 40.800 0.020 0.000 0.973 242 D HN 0.008 nan 8.370 nan 0.000 0.460 243 T N -0.328 114.229 114.554 0.005 0.000 2.708 243 T HA -0.136 4.224 4.350 0.015 0.000 0.266 243 T C 1.948 176.644 174.700 -0.008 0.000 1.037 243 T CA 1.589 63.697 62.100 0.014 0.000 1.146 243 T CB -0.633 68.241 68.868 0.010 0.000 0.865 243 T HN 0.294 nan 8.240 nan 0.000 0.435 244 A N 1.306 124.093 122.820 -0.054 0.000 1.883 244 A HA -0.066 4.263 4.320 0.015 0.000 0.217 244 A C 2.321 179.689 177.584 -0.361 0.000 1.186 244 A CA 1.448 53.326 52.037 -0.265 0.000 0.624 244 A CB -0.973 18.011 19.000 -0.027 0.000 0.822 244 A HN 0.487 nan 8.150 nan 0.000 0.444 245 L N -0.924 120.263 121.223 -0.060 0.000 2.046 245 L HA -0.223 4.126 4.340 0.015 0.000 0.208 245 L C 2.623 179.502 176.870 0.016 0.000 1.077 245 L CA 1.860 56.730 54.840 0.050 0.000 0.747 245 L CB -0.454 41.637 42.059 0.054 0.000 0.896 245 L HN 0.370 nan 8.230 nan 0.000 0.432 246 K N -1.137 119.237 120.400 -0.044 0.000 2.057 246 K HA -0.163 4.166 4.320 0.015 0.000 0.207 246 K C 2.149 178.643 176.600 -0.177 0.000 1.049 246 K CA 1.069 57.295 56.287 -0.102 0.000 0.931 246 K CB -0.183 32.233 32.500 -0.141 0.000 0.714 246 K HN 0.377 nan 8.250 nan 0.000 0.440 247 H N -0.765 118.219 119.070 -0.143 0.000 2.428 247 H HA -0.046 4.519 4.556 0.015 0.000 0.296 247 H C 1.833 177.106 175.328 -0.091 0.000 1.062 247 H CA 1.251 57.210 56.048 -0.149 0.000 1.350 247 H CB 0.026 29.665 29.762 -0.204 0.000 1.403 247 H HN 0.350 nan 8.280 nan 0.000 0.533 248 Y N 0.710 121.038 120.300 0.046 0.000 2.293 248 Y HA -0.169 4.392 4.550 0.018 0.000 0.291 248 Y C 2.303 178.170 175.900 -0.056 0.000 1.137 248 Y CA 0.083 58.170 58.100 -0.022 0.000 1.202 248 Y CB 0.230 38.716 38.460 0.044 0.000 0.990 248 Y HN 0.103 nan 8.280 nan 0.000 0.537 249 D N 0.378 120.851 120.400 0.122 0.000 2.117 249 D HA -0.162 4.488 4.640 0.015 0.000 0.197 249 D C 2.022 178.317 176.300 -0.007 0.000 0.987 249 D CA 1.243 55.276 54.000 0.055 0.000 0.829 249 D CB -0.137 40.681 40.800 0.029 0.000 0.961 249 D HN 0.078 nan 8.370 nan 0.000 0.460 250 K N 1.036 121.407 120.400 -0.049 0.000 2.097 250 K HA 0.031 4.360 4.320 0.015 0.000 0.205 250 K C 1.735 178.274 176.600 -0.102 0.000 1.050 250 K CA 1.246 57.491 56.287 -0.070 0.000 0.938 250 K CB -0.483 31.963 32.500 -0.089 0.000 0.718 250 K HN 0.013 nan 8.250 nan 0.000 0.442 251 A N 0.906 123.613 122.820 -0.189 0.000 1.898 251 A HA -0.140 4.190 4.320 0.015 0.000 0.216 251 A C 1.957 179.310 177.584 -0.384 0.000 1.181 251 A CA 1.632 53.383 52.037 -0.477 0.000 0.620 251 A CB -0.387 18.010 19.000 -1.004 0.000 0.819 251 A HN 0.325 nan 8.150 nan 0.000 0.442 252 K N -0.571 119.740 120.400 -0.149 0.000 2.097 252 K HA -0.160 4.169 4.320 0.015 0.000 0.205 252 K C 2.089 178.730 176.600 0.069 0.000 1.050 252 K CA 1.328 57.680 56.287 0.108 0.000 0.938 252 K CB -0.127 32.449 32.500 0.126 0.000 0.718 252 K HN 0.702 nan 8.250 nan 0.000 0.442 253 E N 1.147 121.357 120.200 0.016 0.000 2.077 253 E HA -0.184 4.176 4.350 0.015 0.000 0.193 253 E C 1.898 178.510 176.600 0.021 0.000 0.989 253 E CA 0.930 57.339 56.400 0.016 0.000 0.800 253 E CB 0.071 29.769 29.700 -0.003 0.000 0.746 253 E HN 0.237 nan 8.360 nan 0.000 0.452 254 L N -0.091 121.138 121.223 0.009 0.000 2.270 254 L HA -0.005 4.344 4.340 0.015 0.000 0.210 254 L C 0.914 177.823 176.870 0.065 0.000 1.104 254 L CA 0.527 55.381 54.840 0.023 0.000 0.804 254 L CB 0.315 42.374 42.059 0.001 0.000 0.937 254 L HN 0.019 nan 8.230 nan 0.000 0.450 255 D N -0.651 119.824 120.400 0.124 0.000 2.656 255 D HA 0.134 4.783 4.640 0.015 0.000 0.303 255 D C -1.773 174.646 176.300 0.198 0.000 1.199 255 D CA -1.734 52.379 54.000 0.189 0.000 0.797 255 D CB 0.814 41.819 40.800 0.341 0.000 1.170 255 D HN -0.095 nan 8.370 nan 0.000 0.509 256 P HA -0.093 nan 4.420 nan 0.000 0.228 256 P C 0.939 178.266 177.300 0.046 0.000 1.151 256 P CA 0.906 64.056 63.100 0.085 0.000 0.770 256 P CB -0.025 31.707 31.700 0.054 0.000 0.786 257 T N -5.444 109.126 114.554 0.027 0.000 3.086 257 T HA 0.087 4.447 4.350 0.015 0.000 0.250 257 T C 0.760 175.424 174.700 -0.061 0.000 1.074 257 T CA -0.401 61.692 62.100 -0.012 0.000 0.988 257 T CB -0.682 68.180 68.868 -0.010 0.000 0.988 257 T HN -0.098 nan 8.240 nan 0.000 0.530 258 N N 2.402 121.045 118.700 -0.096 0.000 2.437 258 N HA 0.215 4.964 4.740 0.015 0.000 0.243 258 N C 1.119 176.436 175.510 -0.322 0.000 1.041 258 N CA -0.452 52.431 53.050 -0.278 0.000 0.940 258 N CB 1.282 39.448 38.487 -0.535 0.000 1.133 258 N HN 0.560 nan 8.380 nan 0.000 0.506 259 M N 1.707 121.159 119.600 -0.246 0.000 2.476 259 M HA -0.003 4.486 4.480 0.015 0.000 0.262 259 M C 0.755 176.903 176.300 -0.253 0.000 1.079 259 M CA 0.993 56.172 55.300 -0.201 0.000 1.104 259 M CB -0.309 32.199 32.600 -0.153 0.000 1.409 259 M HN 0.104 nan 8.290 nan 0.000 0.467 260 T N 0.958 115.287 114.554 -0.374 0.000 2.788 260 T HA -0.122 4.237 4.350 0.015 0.000 0.268 260 T C 1.368 175.884 174.700 -0.308 0.000 1.044 260 T CA 1.778 63.668 62.100 -0.350 0.000 1.139 260 T CB -0.595 68.051 68.868 -0.370 0.000 0.867 260 T HN 0.625 nan 8.240 nan 0.000 0.454 261 Y N 0.707 120.904 120.300 -0.171 0.000 2.293 261 Y HA 0.017 4.577 4.550 0.016 0.000 0.291 261 Y C 2.280 178.025 175.900 -0.258 0.000 1.137 261 Y CA 0.203 58.159 58.100 -0.241 0.000 1.202 261 Y CB -0.523 37.886 38.460 -0.084 0.000 0.990 261 Y HN 0.189 nan 8.280 nan 0.000 0.537 262 I N -0.004 120.542 120.570 -0.039 0.000 2.233 262 I HA -0.238 3.941 4.170 0.015 0.000 0.243 262 I C 2.597 178.656 176.117 -0.097 0.000 1.093 262 I CA 1.727 63.001 61.300 -0.044 0.000 1.380 262 I CB -0.738 37.237 38.000 -0.041 0.000 1.067 262 I HN 0.281 nan 8.210 nan 0.000 0.413 263 T N -1.342 113.127 114.554 -0.141 0.000 2.833 263 T HA -0.112 4.248 4.350 0.015 0.000 0.269 263 T C 1.679 176.260 174.700 -0.198 0.000 1.054 263 T CA 1.318 63.331 62.100 -0.145 0.000 1.135 263 T CB -0.463 68.316 68.868 -0.149 0.000 0.869 263 T HN 0.184 nan 8.240 nan 0.000 0.466 264 N N 1.648 120.156 118.700 -0.321 0.000 2.142 264 N HA -0.024 4.725 4.740 0.015 0.000 0.186 264 N C 2.133 177.398 175.510 -0.409 0.000 1.023 264 N CA 1.148 53.882 53.050 -0.527 0.000 0.852 264 N CB -0.399 37.484 38.487 -1.007 0.000 0.998 264 N HN 0.608 nan 8.380 nan 0.000 0.424 265 Q N 0.005 119.650 119.800 -0.258 0.000 2.170 265 Q HA 0.037 4.386 4.340 0.015 0.000 0.203 265 Q C 1.935 178.027 176.000 0.154 0.000 0.976 265 Q CA 1.216 57.060 55.803 0.070 0.000 0.858 265 Q CB -0.106 28.737 28.738 0.175 0.000 0.907 265 Q HN 0.387 nan 8.270 nan 0.000 0.433 266 A N 1.154 124.015 122.820 0.067 0.000 1.933 266 A HA -0.111 4.218 4.320 0.015 0.000 0.218 266 A C 2.288 179.946 177.584 0.125 0.000 1.175 266 A CA 1.519 53.625 52.037 0.114 0.000 0.628 266 A CB -0.592 18.422 19.000 0.024 0.000 0.814 266 A HN 0.391 nan 8.150 nan 0.000 0.444 267 A N -0.556 122.261 122.820 -0.006 0.000 1.930 267 A HA 0.036 4.365 4.320 0.015 0.000 0.217 267 A C 2.215 179.876 177.584 0.129 0.000 1.175 267 A CA 1.667 53.695 52.037 -0.015 0.000 0.627 267 A CB -0.846 17.987 19.000 -0.278 0.000 0.815 267 A HN 0.357 nan 8.150 nan 0.000 0.443 268 V N -1.401 118.544 119.914 0.051 0.000 2.295 268 V HA -0.302 3.828 4.120 0.015 0.000 0.246 268 V C 2.362 178.274 176.094 -0.304 0.000 1.049 268 V CA 2.089 64.363 62.300 -0.043 0.000 1.024 268 V CB -1.104 30.698 31.823 -0.035 0.000 0.648 268 V HN 0.677 nan 8.190 nan 0.000 0.447 269 Y N -1.079 119.189 120.300 -0.054 0.000 2.224 269 Y HA -0.225 4.335 4.550 0.017 0.000 0.289 269 Y C 2.246 178.075 175.900 -0.119 0.000 1.146 269 Y CA 2.059 60.094 58.100 -0.109 0.000 1.182 269 Y CB -0.532 37.887 38.460 -0.067 0.000 0.983 269 Y HN 0.239 nan 8.280 nan 0.000 0.524 270 F N 1.284 121.238 119.950 0.006 0.000 2.095 270 F HA -0.255 4.281 4.527 0.014 0.000 0.298 270 F C 2.152 177.915 175.800 -0.063 0.000 1.104 270 F CA 1.659 59.678 58.000 0.032 0.000 1.232 270 F CB -0.024 39.055 39.000 0.132 0.000 0.987 270 F HN -0.044 nan 8.300 nan 0.000 0.475 271 E N 0.441 120.764 120.200 0.206 0.000 2.347 271 E HA -0.144 4.215 4.350 0.015 0.000 0.196 271 E C 1.830 178.263 176.600 -0.278 0.000 1.008 271 E CA 0.872 57.279 56.400 0.013 0.000 0.852 271 E CB -0.273 29.403 29.700 -0.040 0.000 0.783 271 E HN 0.541 nan 8.360 nan 0.000 0.505 272 K N -0.588 119.555 120.400 -0.429 0.000 2.459 272 K HA 0.069 4.398 4.320 0.015 0.000 0.193 272 K C 1.057 177.489 176.600 -0.280 0.000 1.030 272 K CA 0.537 56.629 56.287 -0.326 0.000 1.026 272 K CB 0.471 32.778 32.500 -0.321 0.000 0.809 272 K HN 0.190 nan 8.250 nan 0.000 0.504 273 G N 2.053 110.577 108.800 -0.459 0.000 2.175 273 G HA2 -0.224 3.745 3.960 0.015 0.000 0.244 273 G HA3 -0.224 3.745 3.960 0.015 0.000 0.244 273 G C -0.171 174.164 174.900 -0.942 0.000 0.982 273 G CA 0.153 44.784 45.100 -0.782 0.000 0.641 273 G HN 0.355 nan 8.290 nan 0.000 0.527 274 D N 0.222 120.283 120.400 -0.566 0.000 2.631 274 D HA 0.380 5.029 4.640 0.015 0.000 0.227 274 D C 1.422 177.523 176.300 -0.332 0.000 1.146 274 D CA -0.705 53.098 54.000 -0.327 0.000 1.009 274 D CB -0.530 40.258 40.800 -0.021 0.000 1.057 274 D HN 0.488 nan 8.370 nan 0.000 0.509 275 Y N 0.946 121.157 120.300 -0.148 0.000 2.207 275 Y HA -0.251 4.308 4.550 0.014 0.000 0.287 275 Y C 2.344 178.137 175.900 -0.178 0.000 1.156 275 Y CA 1.025 59.008 58.100 -0.194 0.000 1.182 275 Y CB -0.215 38.089 38.460 -0.261 0.000 0.979 275 Y HN 0.287 nan 8.280 nan 0.000 0.521 276 N N 0.863 119.538 118.700 -0.041 0.000 2.084 276 N HA -0.215 4.535 4.740 0.015 0.000 0.190 276 N C 1.731 177.170 175.510 -0.118 0.000 1.030 276 N CA 1.493 54.493 53.050 -0.083 0.000 0.849 276 N CB -0.152 38.294 38.487 -0.069 0.000 1.012 276 N HN 0.025 nan 8.380 nan 0.000 0.423 277 K N 0.365 120.667 120.400 -0.164 0.000 2.097 277 K HA -0.046 4.283 4.320 0.015 0.000 0.205 277 K C 2.244 178.716 176.600 -0.213 0.000 1.050 277 K CA 1.134 57.248 56.287 -0.288 0.000 0.938 277 K CB -1.204 30.944 32.500 -0.586 0.000 0.718 277 K HN 0.419 nan 8.250 nan 0.000 0.442 278 C N 0.847 120.105 119.300 -0.070 0.000 2.413 278 C HA -0.076 4.393 4.460 0.015 0.000 0.277 278 C C 2.415 177.391 174.990 -0.023 0.000 1.228 278 C CA 1.316 60.362 59.018 0.046 0.000 1.731 278 C CB -0.792 27.061 27.740 0.190 0.000 2.042 278 C HN 0.534 nan 8.230 nan 0.000 0.468 279 R N 0.421 120.876 120.500 -0.075 0.000 2.096 279 R HA -0.135 4.215 4.340 0.015 0.000 0.235 279 R C 2.444 178.686 176.300 -0.095 0.000 1.127 279 R CA 1.699 57.722 56.100 -0.128 0.000 0.968 279 R CB -0.593 29.576 30.300 -0.220 0.000 0.861 279 R HN 0.748 nan 8.270 nan 0.000 0.440 280 E N 1.272 121.415 120.200 -0.095 0.000 2.077 280 E HA -0.195 4.164 4.350 0.015 0.000 0.193 280 E C 1.959 178.516 176.600 -0.072 0.000 0.989 280 E CA 1.033 57.385 56.400 -0.080 0.000 0.800 280 E CB 0.012 29.648 29.700 -0.106 0.000 0.746 280 E HN 0.298 nan 8.360 nan 0.000 0.452 281 L N 0.267 121.441 121.223 -0.082 0.000 2.056 281 L HA -0.208 4.141 4.340 0.015 0.000 0.207 281 L C 2.816 179.655 176.870 -0.052 0.000 1.078 281 L CA 0.867 55.673 54.840 -0.057 0.000 0.749 281 L CB -0.337 41.702 42.059 -0.033 0.000 0.901 281 L HN 0.369 nan 8.230 nan 0.000 0.433 282 C N 0.082 119.349 119.300 -0.056 0.000 2.429 282 C HA -0.154 4.315 4.460 0.015 0.000 0.277 282 C C 2.636 177.583 174.990 -0.072 0.000 1.262 282 C CA 0.764 59.740 59.018 -0.069 0.000 1.733 282 C CB -0.759 26.939 27.740 -0.069 0.000 2.010 282 C HN 0.526 nan 8.230 nan 0.000 0.483 283 E N 0.790 120.962 120.200 -0.047 0.000 2.085 283 E HA -0.221 4.138 4.350 0.015 0.000 0.194 283 E C 2.172 178.753 176.600 -0.030 0.000 0.994 283 E CA 1.209 57.598 56.400 -0.017 0.000 0.801 283 E CB -0.163 29.544 29.700 0.011 0.000 0.743 283 E HN 0.631 nan 8.360 nan 0.000 0.453 284 K N 0.619 120.998 120.400 -0.035 0.000 2.032 284 K HA -0.141 4.188 4.320 0.015 0.000 0.209 284 K C 2.278 178.851 176.600 -0.045 0.000 1.048 284 K CA 1.181 57.449 56.287 -0.032 0.000 0.927 284 K CB -0.216 32.267 32.500 -0.029 0.000 0.712 284 K HN 0.066 nan 8.250 nan 0.000 0.441 285 A N 1.528 124.310 122.820 -0.063 0.000 1.908 285 A HA -0.164 4.165 4.320 0.015 0.000 0.218 285 A C 2.150 179.674 177.584 -0.100 0.000 1.181 285 A CA 1.388 53.375 52.037 -0.084 0.000 0.627 285 A CB -0.624 18.314 19.000 -0.102 0.000 0.818 285 A HN 0.195 nan 8.150 nan 0.000 0.445 286 I N -0.803 119.696 120.570 -0.119 0.000 2.315 286 I HA -0.242 3.937 4.170 0.015 0.000 0.248 286 I C 2.541 178.610 176.117 -0.079 0.000 1.117 286 I CA 1.443 62.656 61.300 -0.146 0.000 1.404 286 I CB -0.359 37.507 38.000 -0.224 0.000 1.071 286 I HN 0.447 nan 8.210 nan 0.000 0.419 287 E N 0.382 120.553 120.200 -0.048 0.000 2.038 287 E HA -0.221 4.138 4.350 0.015 0.000 0.195 287 E C 2.333 178.917 176.600 -0.027 0.000 1.000 287 E CA 1.772 58.159 56.400 -0.023 0.000 0.803 287 E CB -0.022 29.671 29.700 -0.012 0.000 0.750 287 E HN 0.252 nan 8.360 nan 0.000 0.448 288 V N 0.478 120.370 119.914 -0.036 0.000 2.332 288 V HA -0.238 3.891 4.120 0.015 0.000 0.248 288 V C 2.303 178.371 176.094 -0.044 0.000 1.055 288 V CA 2.008 64.287 62.300 -0.036 0.000 1.038 288 V CB -0.941 30.857 31.823 -0.043 0.000 0.651 288 V HN 0.450 nan 8.190 nan 0.000 0.450 289 G N -0.274 108.489 108.800 -0.061 0.000 2.408 289 G HA2 -0.200 3.769 3.960 0.015 0.000 0.217 289 G HA3 -0.200 3.769 3.960 0.015 0.000 0.217 289 G C 1.660 176.539 174.900 -0.035 0.000 1.150 289 G CA 0.264 45.327 45.100 -0.063 0.000 0.776 289 G HN 0.326 nan 8.290 nan 0.000 0.542 290 R N 0.623 121.108 120.500 -0.026 0.000 2.152 290 R HA 0.005 4.354 4.340 0.015 0.000 0.232 290 R C 2.708 179.008 176.300 -0.000 0.000 1.117 290 R CA 1.428 57.526 56.100 -0.003 0.000 0.981 290 R CB -0.933 29.371 30.300 0.006 0.000 0.870 290 R HN 0.567 nan 8.270 nan 0.000 0.451 291 E N 1.077 121.272 120.200 -0.008 0.000 2.051 291 E HA -0.151 4.209 4.350 0.015 0.000 0.192 291 E C 1.088 177.685 176.600 -0.005 0.000 0.991 291 E CA 1.430 57.827 56.400 -0.005 0.000 0.799 291 E CB -1.183 28.512 29.700 -0.008 0.000 0.748 291 E HN 0.656 nan 8.360 nan 0.000 0.449 292 N N 0.125 118.819 118.700 -0.011 0.000 2.558 292 N HA 0.501 5.250 4.740 0.015 0.000 0.233 292 N C 0.867 176.377 175.510 -0.000 0.000 1.038 292 N CA 0.419 53.463 53.050 -0.010 0.000 0.934 292 N CB 0.060 38.532 38.487 -0.024 0.000 1.175 292 N HN 0.740 nan 8.380 nan 0.000 0.512 293 R N -0.098 120.409 120.500 0.011 0.000 2.808 293 R HA 0.355 4.704 4.340 0.015 0.000 0.215 293 R C 1.162 177.493 176.300 0.051 0.000 1.569 293 R CA 1.215 57.331 56.100 0.028 0.000 1.396 293 R CB -1.573 28.740 30.300 0.022 0.000 1.048 293 R HN 0.983 nan 8.270 nan 0.000 0.501 294 E N -0.253 119.975 120.200 0.046 0.000 2.601 294 E HA 0.090 4.449 4.350 0.015 0.000 0.219 294 E C 0.390 177.018 176.600 0.046 0.000 0.964 294 E CA 0.027 56.474 56.400 0.077 0.000 1.050 294 E CB 0.286 30.007 29.700 0.035 0.000 1.068 294 E HN 0.533 nan 8.360 nan 0.000 0.496 295 D N 0.276 120.677 120.400 0.001 0.000 2.538 295 D HA 0.063 4.712 4.640 0.015 0.000 0.234 295 D C 1.312 177.555 176.300 -0.095 0.000 1.191 295 D CA -0.090 53.855 54.000 -0.093 0.000 0.828 295 D CB -0.548 40.196 40.800 -0.094 0.000 0.981 295 D HN 0.727 nan 8.370 nan 0.000 0.490 296 Y N 0.476 120.741 120.300 -0.058 0.000 2.193 296 Y HA -0.183 4.373 4.550 0.011 0.000 0.285 296 Y C 2.070 177.944 175.900 -0.044 0.000 1.166 296 Y CA 1.074 59.152 58.100 -0.036 0.000 1.181 296 Y CB -0.466 37.977 38.460 -0.028 0.000 0.976 296 Y HN -0.153 nan 8.280 nan 0.000 0.520 297 R N -0.124 119.914 120.500 -0.769 0.000 2.092 297 R HA -0.146 4.203 4.340 0.015 0.000 0.231 297 R C 2.305 178.490 176.300 -0.191 0.000 1.119 297 R CA 1.465 57.256 56.100 -0.515 0.000 0.970 297 R CB -0.279 29.586 30.300 -0.724 0.000 0.864 297 R HN 0.349 nan 8.270 nan 0.000 0.440 298 Q N 0.756 120.433 119.800 -0.206 0.000 2.245 298 Q HA 0.022 4.371 4.340 0.015 0.000 0.201 298 Q C 1.736 177.672 176.000 -0.107 0.000 0.955 298 Q CA 1.142 56.861 55.803 -0.140 0.000 0.870 298 Q CB 0.095 28.736 28.738 -0.163 0.000 0.945 298 Q HN 0.325 nan 8.270 nan 0.000 0.461 299 I N -0.262 120.251 120.570 -0.095 0.000 2.315 299 I HA -0.235 3.944 4.170 0.015 0.000 0.248 299 I C 2.077 178.163 176.117 -0.050 0.000 1.117 299 I CA 0.899 62.121 61.300 -0.130 0.000 1.404 299 I CB -0.421 37.532 38.000 -0.078 0.000 1.071 299 I HN 0.231 nan 8.210 nan 0.000 0.419 300 A N 0.930 123.814 122.820 0.107 0.000 1.902 300 A HA -0.233 4.097 4.320 0.015 0.000 0.217 300 A C 2.306 179.998 177.584 0.181 0.000 1.181 300 A CA 1.653 53.835 52.037 0.242 0.000 0.623 300 A CB -0.434 18.725 19.000 0.265 0.000 0.818 300 A HN 0.316 nan 8.150 nan 0.000 0.443 301 K N -0.396 120.051 120.400 0.078 0.000 2.057 301 K HA -0.053 4.276 4.320 0.015 0.000 0.207 301 K C 2.321 178.939 176.600 0.030 0.000 1.049 301 K CA 1.078 57.391 56.287 0.042 0.000 0.931 301 K CB -0.313 32.176 32.500 -0.019 0.000 0.714 301 K HN 0.451 nan 8.250 nan 0.000 0.440 302 A N 0.683 123.486 122.820 -0.029 0.000 1.877 302 A HA -0.166 4.164 4.320 0.015 0.000 0.216 302 A C 1.948 179.551 177.584 0.031 0.000 1.186 302 A CA 1.203 53.199 52.037 -0.067 0.000 0.620 302 A CB -0.870 18.022 19.000 -0.180 0.000 0.822 302 A HN 0.320 nan 8.150 nan 0.000 0.443 303 Y N -0.270 120.095 120.300 0.107 0.000 2.181 303 Y HA -0.185 4.372 4.550 0.012 0.000 0.288 303 Y C 2.948 178.969 175.900 0.203 0.000 1.146 303 Y CA 0.650 58.870 58.100 0.201 0.000 1.164 303 Y CB -0.165 38.428 38.460 0.221 0.000 0.982 303 Y HN 0.384 nan 8.280 nan 0.000 0.515 304 A N 0.270 123.301 122.820 0.351 0.000 1.933 304 A HA -0.234 4.095 4.320 0.015 0.000 0.218 304 A C 2.110 179.847 177.584 0.256 0.000 1.175 304 A CA 1.778 54.025 52.037 0.351 0.000 0.628 304 A CB -0.667 18.476 19.000 0.239 0.000 0.814 304 A HN 0.436 nan 8.150 nan 0.000 0.444 305 R N -0.194 120.380 120.500 0.123 0.000 2.092 305 R HA -0.036 4.314 4.340 0.015 0.000 0.231 305 R C 1.852 178.189 176.300 0.062 0.000 1.119 305 R CA 1.585 57.709 56.100 0.040 0.000 0.970 305 R CB -0.415 29.872 30.300 -0.022 0.000 0.864 305 R HN 0.549 nan 8.270 nan 0.000 0.440 306 I N 0.015 120.589 120.570 0.007 0.000 2.179 306 I HA -0.185 3.994 4.170 0.015 0.000 0.242 306 I C 2.427 178.478 176.117 -0.110 0.000 1.088 306 I CA 1.478 62.670 61.300 -0.180 0.000 1.357 306 I CB -0.701 37.016 38.000 -0.471 0.000 1.051 306 I HN 0.436 nan 8.210 nan 0.000 0.409 307 G N 0.960 109.769 108.800 0.014 0.000 2.446 307 G HA2 -0.287 3.683 3.960 0.015 0.000 0.217 307 G HA3 -0.287 3.683 3.960 0.015 0.000 0.217 307 G C 1.426 176.347 174.900 0.035 0.000 1.168 307 G CA 0.961 45.981 45.100 -0.133 0.000 0.771 307 G HN 0.299 nan 8.290 nan 0.000 0.551 308 N N 0.970 119.824 118.700 0.256 0.000 2.166 308 N HA -0.130 4.619 4.740 0.015 0.000 0.186 308 N C 2.662 178.422 175.510 0.416 0.000 1.019 308 N CA 1.629 54.904 53.050 0.375 0.000 0.856 308 N CB -0.435 38.185 38.487 0.222 0.000 0.993 308 N HN 0.458 nan 8.380 nan 0.000 0.426 309 S N -0.524 115.361 115.700 0.309 0.000 2.382 309 S HA -0.114 4.365 4.470 0.015 0.000 0.228 309 S C 2.020 176.425 174.600 -0.325 0.000 1.027 309 S CA 0.665 58.848 58.200 -0.028 0.000 0.991 309 S CB -0.777 62.411 63.200 -0.020 0.000 0.823 309 S HN 0.405 nan 8.310 nan 0.000 0.469 310 Y N 0.154 120.399 120.300 -0.092 0.000 2.263 310 Y HA 0.074 4.631 4.550 0.012 0.000 0.292 310 Y C 2.180 177.987 175.900 -0.155 0.000 1.130 310 Y CA 1.057 59.072 58.100 -0.142 0.000 1.179 310 Y CB -0.382 38.022 38.460 -0.093 0.000 0.998 310 Y HN 0.334 nan 8.280 nan 0.000 0.532 311 F N 1.101 121.059 119.950 0.014 0.000 2.102 311 F HA -0.264 4.272 4.527 0.014 0.000 0.298 311 F C 2.161 177.898 175.800 -0.106 0.000 1.105 311 F CA 1.381 59.399 58.000 0.030 0.000 1.239 311 F CB -0.041 39.123 39.000 0.273 0.000 0.991 311 F HN -0.201 nan 8.300 nan 0.000 0.474 312 K N 0.684 121.160 120.400 0.127 0.000 2.103 312 K HA -0.192 4.137 4.320 0.015 0.000 0.207 312 K C 1.554 177.980 176.600 -0.291 0.000 1.048 312 K CA 1.700 57.914 56.287 -0.123 0.000 0.930 312 K CB -0.624 31.502 32.500 -0.622 0.000 0.716 312 K HN 0.503 nan 8.250 nan 0.000 0.444 313 E N 0.573 120.535 120.200 -0.397 0.000 2.476 313 E HA -0.017 4.342 4.350 0.015 0.000 0.191 313 E C -0.499 175.911 176.600 -0.318 0.000 1.064 313 E CA -0.114 56.109 56.400 -0.296 0.000 0.866 313 E CB 0.119 29.677 29.700 -0.238 0.000 0.952 313 E HN 0.241 nan 8.360 nan 0.000 0.492 314 E N 0.230 120.103 120.200 -0.544 0.000 3.070 314 E HA -0.225 4.135 4.350 0.015 0.000 0.285 314 E C -0.528 175.529 176.600 -0.904 0.000 0.972 314 E CA 0.516 56.335 56.400 -0.969 0.000 0.915 314 E CB -1.029 28.409 29.700 -0.436 0.000 1.466 314 E HN 0.157 nan 8.360 nan 0.000 0.432 315 K N 0.396 120.441 120.400 -0.591 0.000 2.559 315 K HA 0.187 4.517 4.320 0.015 0.000 0.236 315 K C 0.283 176.723 176.600 -0.266 0.000 1.185 315 K CA -0.233 55.880 56.287 -0.290 0.000 1.157 315 K CB 0.078 32.550 32.500 -0.045 0.000 1.782 315 K HN 0.214 nan 8.250 nan 0.000 0.419 316 Y N 0.830 121.077 120.300 -0.089 0.000 2.207 316 Y HA -0.279 4.280 4.550 0.015 0.000 0.287 316 Y C 1.998 177.879 175.900 -0.031 0.000 1.156 316 Y CA 1.060 59.117 58.100 -0.071 0.000 1.182 316 Y CB -0.036 38.363 38.460 -0.101 0.000 0.979 316 Y HN 0.269 nan 8.280 nan 0.000 0.521 317 K N 0.053 120.499 120.400 0.076 0.000 2.057 317 K HA -0.184 4.145 4.320 0.015 0.000 0.207 317 K C 1.540 178.131 176.600 -0.014 0.000 1.049 317 K CA 1.689 57.989 56.287 0.021 0.000 0.931 317 K CB -0.154 32.327 32.500 -0.031 0.000 0.714 317 K HN 0.344 nan 8.250 nan 0.000 0.440 318 D N 0.269 120.595 120.400 -0.124 0.000 2.183 318 D HA -0.089 4.561 4.640 0.015 0.000 0.203 318 D C 1.829 178.116 176.300 -0.022 0.000 0.969 318 D CA 0.961 54.828 54.000 -0.222 0.000 0.842 318 D CB 0.085 40.337 40.800 -0.914 0.000 0.957 318 D HN 0.191 nan 8.370 nan 0.000 0.484 319 A N 1.300 124.120 122.820 0.001 0.000 1.858 319 A HA -0.152 4.177 4.320 0.015 0.000 0.216 319 A C 2.344 179.776 177.584 -0.253 0.000 1.190 319 A CA 0.907 52.908 52.037 -0.059 0.000 0.617 319 A CB -0.783 18.322 19.000 0.175 0.000 0.827 319 A HN 0.142 nan 8.150 nan 0.000 0.443 320 I N -1.258 119.356 120.570 0.074 0.000 2.208 320 I HA -0.305 3.875 4.170 0.015 0.000 0.245 320 I C 2.558 178.752 176.117 0.128 0.000 1.097 320 I CA 1.898 63.320 61.300 0.203 0.000 1.363 320 I CB -0.482 37.636 38.000 0.196 0.000 1.051 320 I HN 0.545 nan 8.210 nan 0.000 0.413 321 H N 0.826 119.868 119.070 -0.047 0.000 2.319 321 H HA -0.200 4.364 4.556 0.014 0.000 0.299 321 H C 1.916 177.087 175.328 -0.261 0.000 1.092 321 H CA 1.901 57.849 56.048 -0.166 0.000 1.302 321 H CB -0.388 29.227 29.762 -0.246 0.000 1.373 321 H HN 0.235 nan 8.280 nan 0.000 0.497 322 F N -0.991 118.813 119.950 -0.243 0.000 2.325 322 F HA -0.087 4.445 4.527 0.009 0.000 0.299 322 F C 1.941 177.674 175.800 -0.112 0.000 1.090 322 F CA 0.771 58.616 58.000 -0.258 0.000 1.392 322 F CB -0.426 38.525 39.000 -0.082 0.000 1.053 322 F HN 0.243 nan 8.300 nan 0.000 0.521 323 Y N -0.307 120.076 120.300 0.139 0.000 2.242 323 Y HA -0.217 4.343 4.550 0.016 0.000 0.291 323 Y C 2.240 178.140 175.900 0.001 0.000 1.137 323 Y CA 0.350 58.508 58.100 0.098 0.000 1.181 323 Y CB -0.356 38.173 38.460 0.114 0.000 0.989 323 Y HN -0.011 nan 8.280 nan 0.000 0.527 324 N N 0.566 119.316 118.700 0.083 0.000 2.142 324 N HA -0.139 4.610 4.740 0.015 0.000 0.186 324 N C 1.535 176.964 175.510 -0.136 0.000 1.023 324 N CA 1.211 54.249 53.050 -0.019 0.000 0.852 324 N CB -0.244 38.224 38.487 -0.031 0.000 0.998 324 N HN 0.384 nan 8.380 nan 0.000 0.424 325 K N 0.487 120.678 120.400 -0.348 0.000 2.057 325 K HA -0.067 4.262 4.320 0.015 0.000 0.207 325 K C 2.200 178.636 176.600 -0.272 0.000 1.049 325 K CA 1.072 57.024 56.287 -0.558 0.000 0.931 325 K CB -0.213 31.542 32.500 -1.242 0.000 0.714 325 K HN 0.044 nan 8.250 nan 0.000 0.440 326 S N 1.247 116.927 115.700 -0.034 0.000 2.348 326 S HA -0.113 4.367 4.470 0.015 0.000 0.221 326 S C 1.983 176.680 174.600 0.162 0.000 1.033 326 S CA 1.041 59.377 58.200 0.226 0.000 1.010 326 S CB -0.281 63.096 63.200 0.294 0.000 0.891 326 S HN 0.205 nan 8.310 nan 0.000 0.442 327 L N 1.239 122.521 121.223 0.098 0.000 2.079 327 L HA -0.116 4.233 4.340 0.015 0.000 0.210 327 L C 2.963 179.874 176.870 0.069 0.000 1.081 327 L CA 1.267 56.146 54.840 0.065 0.000 0.752 327 L CB -0.731 41.350 42.059 0.037 0.000 0.896 327 L HN 0.452 nan 8.230 nan 0.000 0.433 328 A N -0.413 122.434 122.820 0.045 0.000 1.933 328 A HA -0.181 4.148 4.320 0.015 0.000 0.218 328 A C 2.238 179.878 177.584 0.093 0.000 1.175 328 A CA 1.475 53.536 52.037 0.041 0.000 0.628 328 A CB -0.267 18.730 19.000 -0.006 0.000 0.814 328 A HN 0.380 nan 8.150 nan 0.000 0.444 329 E N -1.006 119.290 120.200 0.159 0.000 2.046 329 E HA -0.058 4.301 4.350 0.015 0.000 0.190 329 E C 0.490 177.297 176.600 0.346 0.000 0.982 329 E CA 0.895 57.440 56.400 0.242 0.000 0.800 329 E CB -0.133 29.758 29.700 0.318 0.000 0.756 329 E HN 0.828 nan 8.360 nan 0.000 0.449 330 H N -0.392 118.789 119.070 0.184 0.000 3.128 330 H HA 0.285 4.850 4.556 0.015 0.000 0.336 330 H C -0.786 174.606 175.328 0.108 0.000 1.026 330 H CA -0.487 55.671 56.048 0.182 0.000 1.376 330 H CB 1.084 30.970 29.762 0.206 0.000 1.882 330 H HN -0.128 nan 8.280 nan 0.000 0.479 331 R N 2.674 123.116 120.500 -0.098 0.000 2.340 331 R HA 0.221 4.570 4.340 0.015 0.000 0.300 331 R C -0.316 175.771 176.300 -0.355 0.000 1.069 331 R CA 0.028 56.030 56.100 -0.163 0.000 0.984 331 R CB 1.138 31.394 30.300 -0.072 0.000 1.003 331 R HN 0.619 nan 8.270 nan 0.000 0.459 332 T N -0.613 113.800 114.554 -0.235 0.000 2.912 332 T HA 0.313 4.672 4.350 0.015 0.000 0.299 332 T C -1.902 172.721 174.700 -0.128 0.000 1.052 332 T CA -1.831 60.141 62.100 -0.213 0.000 0.996 332 T CB 2.262 71.023 68.868 -0.178 0.000 1.070 332 T HN 0.286 nan 8.240 nan 0.000 0.465 333 P HA -0.056 nan 4.420 nan 0.000 0.217 333 P C 0.667 177.912 177.300 -0.091 0.000 1.150 333 P CA 1.071 64.123 63.100 -0.081 0.000 0.832 333 P CB 0.188 31.851 31.700 -0.061 0.000 0.787 334 D N -0.166 120.177 120.400 -0.095 0.000 2.117 334 D HA -0.087 4.562 4.640 0.015 0.000 0.198 334 D C 2.151 178.350 176.300 -0.167 0.000 0.982 334 D CA 0.886 54.819 54.000 -0.112 0.000 0.828 334 D CB -0.711 40.033 40.800 -0.093 0.000 0.967 334 D HN 0.016 nan 8.370 nan 0.000 0.464 335 V N 1.183 120.997 119.914 -0.165 0.000 2.427 335 V HA -0.182 3.947 4.120 0.015 0.000 0.248 335 V C 2.442 178.372 176.094 -0.274 0.000 1.051 335 V CA 0.862 63.012 62.300 -0.251 0.000 1.048 335 V CB -0.381 31.369 31.823 -0.122 0.000 0.666 335 V HN 0.120 nan 8.190 nan 0.000 0.456 336 L N 0.426 121.554 121.223 -0.157 0.000 2.046 336 L HA -0.161 4.189 4.340 0.015 0.000 0.208 336 L C 2.397 179.194 176.870 -0.123 0.000 1.077 336 L CA 2.090 56.863 54.840 -0.113 0.000 0.747 336 L CB -0.744 41.271 42.059 -0.072 0.000 0.896 336 L HN 0.215 nan 8.230 nan 0.000 0.432 337 K N -0.520 119.802 120.400 -0.131 0.000 2.026 337 K HA -0.261 4.069 4.320 0.015 0.000 0.208 337 K C 2.287 178.802 176.600 -0.142 0.000 1.048 337 K CA 1.626 57.848 56.287 -0.109 0.000 0.929 337 K CB -0.052 32.391 32.500 -0.096 0.000 0.713 337 K HN 0.133 nan 8.250 nan 0.000 0.439 338 K N 0.902 121.146 120.400 -0.261 0.000 2.057 338 K HA -0.138 4.191 4.320 0.015 0.000 0.207 338 K C 2.075 178.531 176.600 -0.240 0.000 1.049 338 K CA 1.515 57.589 56.287 -0.354 0.000 0.931 338 K CB -0.836 31.281 32.500 -0.638 0.000 0.714 338 K HN 0.258 nan 8.250 nan 0.000 0.440 339 C N 0.873 119.978 119.300 -0.326 0.000 2.429 339 C HA -0.095 4.374 4.460 0.015 0.000 0.277 339 C C 2.465 177.512 174.990 0.094 0.000 1.262 339 C CA 1.160 60.191 59.018 0.020 0.000 1.733 339 C CB -0.799 26.964 27.740 0.038 0.000 2.010 339 C HN 0.578 nan 8.230 nan 0.000 0.483 340 Q N -0.315 119.496 119.800 0.018 0.000 2.124 340 Q HA -0.270 4.079 4.340 0.015 0.000 0.202 340 Q C 2.288 178.318 176.000 0.051 0.000 0.977 340 Q CA 1.949 57.770 55.803 0.030 0.000 0.850 340 Q CB -0.324 28.415 28.738 0.001 0.000 0.901 340 Q HN 0.776 nan 8.270 nan 0.000 0.429 341 Q N 0.276 120.116 119.800 0.067 0.000 2.050 341 Q HA -0.198 4.152 4.340 0.015 0.000 0.202 341 Q C 2.017 178.108 176.000 0.151 0.000 0.980 341 Q CA 1.489 57.359 55.803 0.111 0.000 0.840 341 Q CB -0.168 28.656 28.738 0.143 0.000 0.898 341 Q HN 0.392 nan 8.270 nan 0.000 0.424 342 A N 0.603 123.601 122.820 0.297 0.000 1.933 342 A HA -0.213 4.116 4.320 0.015 0.000 0.218 342 A C 1.768 179.368 177.584 0.026 0.000 1.175 342 A CA 1.613 53.782 52.037 0.221 0.000 0.628 342 A CB -0.480 18.864 19.000 0.572 0.000 0.814 342 A HN 0.542 nan 8.150 nan 0.000 0.444 343 E N -0.570 119.679 120.200 0.081 0.000 2.072 343 E HA -0.187 4.172 4.350 0.015 0.000 0.191 343 E C 2.073 178.662 176.600 -0.019 0.000 0.985 343 E CA 1.322 57.744 56.400 0.037 0.000 0.801 343 E CB -0.100 29.631 29.700 0.052 0.000 0.750 343 E HN 0.624 nan 8.360 nan 0.000 0.452 344 K N 0.781 121.167 120.400 -0.023 0.000 2.057 344 K HA -0.122 4.208 4.320 0.015 0.000 0.207 344 K C 2.032 178.577 176.600 -0.093 0.000 1.049 344 K CA 0.991 57.253 56.287 -0.041 0.000 0.931 344 K CB 0.003 32.490 32.500 -0.022 0.000 0.714 344 K HN 0.058 nan 8.250 nan 0.000 0.440 345 I N 0.664 121.126 120.570 -0.179 0.000 2.226 345 I HA -0.269 3.911 4.170 0.015 0.000 0.245 345 I C 2.244 178.202 176.117 -0.265 0.000 1.100 345 I CA 0.639 61.756 61.300 -0.304 0.000 1.374 345 I CB -0.201 37.394 38.000 -0.675 0.000 1.057 345 I HN 0.208 nan 8.210 nan 0.000 0.413 346 L N 1.190 122.271 121.223 -0.237 0.000 2.027 346 L HA -0.200 4.150 4.340 0.015 0.000 0.206 346 L C 2.499 179.338 176.870 -0.052 0.000 1.074 346 L CA 1.887 56.667 54.840 -0.101 0.000 0.745 346 L CB -0.662 41.379 42.059 -0.029 0.000 0.898 346 L HN 0.069 nan 8.230 nan 0.000 0.433 347 K N -0.442 119.930 120.400 -0.046 0.000 2.074 347 K HA -0.246 4.083 4.320 0.015 0.000 0.209 347 K C 2.060 178.643 176.600 -0.028 0.000 1.048 347 K CA 2.028 58.298 56.287 -0.027 0.000 0.926 347 K CB -0.176 32.311 32.500 -0.021 0.000 0.713 347 K HN 0.531 nan 8.250 nan 0.000 0.444 348 E N 1.344 121.520 120.200 -0.040 0.000 2.110 348 E HA -0.151 4.208 4.350 0.015 0.000 0.193 348 E C 0.944 177.529 176.600 -0.026 0.000 0.988 348 E CA 1.213 57.594 56.400 -0.033 0.000 0.804 348 E CB -0.425 29.251 29.700 -0.040 0.000 0.745 348 E HN 0.613 nan 8.360 nan 0.000 0.458 349 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 349 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 349 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 349 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 349 Q HN 0.000 nan 8.270 nan 0.000 0.481