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 3ihq_1_B DATA FIRST_RESID 245 DATA SEQUENCE KEKVLEMTIE ELDLSVRSYN CLKRAGINTV QELANKTEED MMKVRNLGRK DATA SEQUENCE SLEEVKAKLE ELGLGLR 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 245 K HA 0.000 nan 4.320 nan 0.000 0.191 245 K C 0.000 176.602 176.600 0.003 0.000 0.988 245 K CA 0.000 56.289 56.287 0.003 0.000 0.838 245 K CB 0.000 32.502 32.500 0.002 0.000 1.064 246 E N 2.901 123.102 120.200 0.003 0.000 2.058 246 E HA -0.246 4.142 4.350 0.064 0.000 0.194 246 E C 1.646 178.248 176.600 0.004 0.000 0.997 246 E CA 2.240 58.642 56.400 0.003 0.000 0.801 246 E CB -0.889 28.813 29.700 0.003 0.000 0.746 246 E HN 0.589 nan 8.360 nan 0.000 0.450 247 K N -0.033 120.369 120.400 0.003 0.000 2.103 247 K HA -0.060 4.298 4.320 0.064 0.000 0.207 247 K C 2.175 178.777 176.600 0.004 0.000 1.048 247 K CA 1.638 57.927 56.287 0.003 0.000 0.930 247 K CB -0.341 32.160 32.500 0.002 0.000 0.716 247 K HN 0.249 nan 8.250 nan 0.000 0.444 248 V N 1.834 121.750 119.914 0.004 0.000 2.407 248 V HA -0.109 4.050 4.120 0.064 0.000 0.245 248 V C 2.214 178.313 176.094 0.007 0.000 1.041 248 V CA 1.162 63.465 62.300 0.006 0.000 1.040 248 V CB -0.363 31.463 31.823 0.005 0.000 0.671 248 V HN 0.287 nan 8.190 nan 0.000 0.455 249 L N 0.834 122.061 121.223 0.006 0.000 2.551 249 L HA -0.064 4.314 4.340 0.064 0.000 0.228 249 L C 2.261 179.136 176.870 0.008 0.000 1.153 249 L CA 1.063 55.907 54.840 0.007 0.000 0.851 249 L CB -0.396 41.666 42.059 0.006 0.000 0.959 249 L HN 0.594 nan 8.230 nan 0.000 0.451 250 E N 0.318 120.523 120.200 0.008 0.000 2.489 250 E HA 0.051 4.439 4.350 0.064 0.000 0.204 250 E C 0.756 177.362 176.600 0.010 0.000 1.006 250 E CA -0.234 56.171 56.400 0.008 0.000 0.936 250 E CB 0.127 29.831 29.700 0.006 0.000 1.002 250 E HN 0.424 nan 8.360 nan 0.000 0.488 251 M N 1.868 121.475 119.600 0.011 0.000 2.242 251 M HA 0.298 4.816 4.480 0.064 0.000 0.344 251 M C 0.228 176.541 176.300 0.021 0.000 1.140 251 M CA -0.399 54.909 55.300 0.013 0.000 1.160 251 M CB 0.680 33.287 32.600 0.011 0.000 1.491 251 M HN -0.124 nan 8.290 nan 0.000 0.459 252 T N -0.670 113.900 114.554 0.026 0.000 2.902 252 T HA 0.339 4.727 4.350 0.064 0.000 0.280 252 T C 0.831 175.567 174.700 0.059 0.000 0.992 252 T CA -0.845 61.281 62.100 0.042 0.000 1.015 252 T CB 1.310 70.207 68.868 0.048 0.000 1.044 252 T HN 0.683 nan 8.240 nan 0.000 0.520 253 I N 0.811 121.437 120.570 0.093 0.000 2.530 253 I HA -0.085 4.124 4.170 0.064 0.000 0.257 253 I C 2.130 178.343 176.117 0.160 0.000 1.179 253 I CA 1.320 62.703 61.300 0.138 0.000 1.440 253 I CB -0.636 37.464 38.000 0.167 0.000 1.087 253 I HN 0.737 nan 8.210 nan 0.000 0.440 254 E N 0.315 120.590 120.200 0.124 0.000 2.265 254 E HA -0.201 4.187 4.350 0.064 0.000 0.196 254 E C 1.809 178.361 176.600 -0.079 0.000 0.996 254 E CA 0.990 57.360 56.400 -0.049 0.000 0.832 254 E CB -0.169 29.508 29.700 -0.037 0.000 0.756 254 E HN 0.571 nan 8.360 nan 0.000 0.491 255 E N -0.216 119.973 120.200 -0.018 0.000 2.489 255 E HA 0.061 4.449 4.350 0.064 0.000 0.193 255 E C 0.039 176.629 176.600 -0.016 0.000 1.057 255 E CA -0.154 56.232 56.400 -0.023 0.000 0.866 255 E CB 0.232 29.928 29.700 -0.007 0.000 0.916 255 E HN 0.218 nan 8.360 nan 0.000 0.500 256 L N 1.317 122.539 121.223 -0.002 0.000 2.436 256 L HA 0.096 4.474 4.340 0.064 0.000 0.265 256 L C 0.619 177.485 176.870 -0.007 0.000 1.168 256 L CA -0.317 54.529 54.840 0.009 0.000 0.815 256 L CB 0.428 42.510 42.059 0.038 0.000 1.109 256 L HN -0.078 nan 8.230 nan 0.000 0.462 257 D N 2.640 123.040 120.400 -0.001 0.000 2.896 257 D HA 0.319 4.997 4.640 0.064 0.000 0.240 257 D C -0.323 175.980 176.300 0.005 0.000 1.193 257 D CA 0.021 54.018 54.000 -0.006 0.000 0.983 257 D CB -0.273 40.525 40.800 -0.004 0.000 1.074 257 D HN 0.231 nan 8.370 nan 0.000 0.496 258 L N -0.004 121.227 121.223 0.012 0.000 2.335 258 L HA 0.460 4.838 4.340 0.064 0.000 0.268 258 L C 0.978 177.866 176.870 0.029 0.000 1.016 258 L CA -1.100 53.761 54.840 0.034 0.000 0.805 258 L CB 1.349 43.453 42.059 0.075 0.000 1.311 258 L HN 0.047 nan 8.230 nan 0.000 0.456 259 S N -1.004 114.722 115.700 0.044 0.000 2.610 259 S HA 0.251 4.760 4.470 0.064 0.000 0.273 259 S C 0.966 175.610 174.600 0.073 0.000 1.274 259 S CA -0.886 57.338 58.200 0.040 0.000 1.023 259 S CB 1.628 64.849 63.200 0.035 0.000 0.962 259 S HN 0.322 nan 8.310 nan 0.000 0.523 260 V N 2.217 122.168 119.914 0.062 0.000 2.282 260 V HA -0.233 3.926 4.120 0.064 0.000 0.249 260 V C 2.908 179.090 176.094 0.146 0.000 1.057 260 V CA 2.478 64.844 62.300 0.110 0.000 1.032 260 V CB -1.136 30.729 31.823 0.070 0.000 0.645 260 V HN 1.000 nan 8.190 nan 0.000 0.447 261 R N -0.007 120.543 120.500 0.084 0.000 2.094 261 R HA -0.194 4.184 4.340 0.064 0.000 0.239 261 R C 2.508 178.842 176.300 0.056 0.000 1.137 261 R CA 2.202 58.337 56.100 0.059 0.000 0.943 261 R CB -0.421 29.900 30.300 0.036 0.000 0.850 261 R HN 0.518 nan 8.270 nan 0.000 0.433 262 S N -0.115 115.624 115.700 0.065 0.000 2.368 262 S HA -0.201 4.307 4.470 0.064 0.000 0.225 262 S C 1.506 176.146 174.600 0.067 0.000 1.030 262 S CA 1.415 59.648 58.200 0.054 0.000 0.999 262 S CB -0.551 62.682 63.200 0.056 0.000 0.844 262 S HN 0.508 nan 8.310 nan 0.000 0.459 263 Y N 3.358 123.658 120.300 -0.000 0.000 2.128 263 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 263 Y C 1.980 177.880 175.900 -0.000 0.000 1.154 263 Y CA 1.705 59.805 58.100 -0.000 0.000 1.149 263 Y CB -0.706 37.754 38.460 -0.000 0.000 0.976 263 Y HN 0.180 nan 8.280 nan 0.000 0.505 264 N N -0.253 118.345 118.700 -0.170 0.000 2.166 264 N HA -0.200 4.579 4.740 0.064 0.000 0.186 264 N C 1.947 177.336 175.510 -0.202 0.000 1.019 264 N CA 1.670 54.563 53.050 -0.260 0.000 0.856 264 N CB -0.941 37.516 38.487 -0.051 0.000 0.993 264 N HN 0.443 nan 8.380 nan 0.000 0.426 265 C N 0.797 120.029 119.300 -0.113 0.000 2.425 265 C HA 0.026 4.525 4.460 0.064 0.000 0.277 265 C C 2.818 177.746 174.990 -0.103 0.000 1.280 265 C CA 0.150 59.119 59.018 -0.081 0.000 1.744 265 C CB -1.177 26.539 27.740 -0.040 0.000 1.989 265 C HN 0.403 nan 8.230 nan 0.000 0.491 266 L N 0.548 121.693 121.223 -0.129 0.000 2.027 266 L HA -0.132 4.247 4.340 0.064 0.000 0.206 266 L C 2.640 179.413 176.870 -0.162 0.000 1.074 266 L CA 1.364 56.134 54.840 -0.117 0.000 0.745 266 L CB -0.650 41.358 42.059 -0.086 0.000 0.898 266 L HN 0.200 nan 8.230 nan 0.000 0.433 267 K N 0.726 120.947 120.400 -0.299 0.000 2.032 267 K HA -0.173 4.185 4.320 0.064 0.000 0.209 267 K C 2.111 178.613 176.600 -0.164 0.000 1.048 267 K CA 1.570 57.683 56.287 -0.290 0.000 0.927 267 K CB -0.107 32.096 32.500 -0.495 0.000 0.712 267 K HN 0.100 nan 8.250 nan 0.000 0.441 268 R N -0.795 119.616 120.500 -0.148 0.000 2.285 268 R HA 0.032 4.411 4.340 0.064 0.000 0.213 268 R C 1.581 177.842 176.300 -0.066 0.000 1.068 268 R CA 0.828 56.874 56.100 -0.090 0.000 1.004 268 R CB -0.012 30.242 30.300 -0.076 0.000 0.873 268 R HN 0.172 nan 8.270 nan 0.000 0.467 269 A N -0.092 122.687 122.820 -0.070 0.000 2.308 269 A HA 0.284 4.643 4.320 0.064 0.000 0.217 269 A C 1.335 178.894 177.584 -0.042 0.000 1.216 269 A CA 0.547 52.556 52.037 -0.048 0.000 0.864 269 A CB 0.233 19.207 19.000 -0.044 0.000 0.902 269 A HN 0.360 nan 8.150 nan 0.000 0.499 270 G N -0.497 108.273 108.800 -0.051 0.000 2.136 270 G HA2 -0.211 3.788 3.960 0.064 0.000 0.242 270 G HA3 -0.211 3.788 3.960 0.064 0.000 0.242 270 G C 0.049 174.929 174.900 -0.033 0.000 0.989 270 G CA 0.238 45.315 45.100 -0.038 0.000 0.682 270 G HN 0.500 nan 8.290 nan 0.000 0.522 271 I N 1.251 121.796 120.570 -0.042 0.000 2.269 271 I HA 0.246 4.455 4.170 0.064 0.000 0.293 271 I C 0.794 176.897 176.117 -0.024 0.000 1.106 271 I CA -0.676 60.608 61.300 -0.027 0.000 1.248 271 I CB 0.701 38.686 38.000 -0.026 0.000 1.444 271 I HN -0.017 nan 8.210 nan 0.000 0.497 272 N N 3.048 121.745 118.700 -0.005 0.000 2.368 272 N HA 0.039 4.817 4.740 0.064 0.000 0.178 272 N C 0.656 176.187 175.510 0.035 0.000 1.076 272 N CA 0.424 53.484 53.050 0.016 0.000 0.889 272 N CB 0.688 39.184 38.487 0.015 0.000 1.040 272 N HN 0.617 nan 8.380 nan 0.000 0.463 273 T N -3.015 111.553 114.554 0.024 0.000 2.924 273 T HA 0.424 4.813 4.350 0.064 0.000 0.291 273 T C 1.386 176.101 174.700 0.024 0.000 1.045 273 T CA -0.718 61.398 62.100 0.027 0.000 1.015 273 T CB 1.964 70.844 68.868 0.019 0.000 1.103 273 T HN -0.269 nan 8.240 nan 0.000 0.496 274 V N 1.337 121.266 119.914 0.024 0.000 2.407 274 V HA -0.178 3.981 4.120 0.064 0.000 0.248 274 V C 2.996 179.098 176.094 0.014 0.000 1.055 274 V CA 2.306 64.618 62.300 0.020 0.000 1.049 274 V CB -0.936 30.898 31.823 0.018 0.000 0.662 274 V HN 1.038 nan 8.190 nan 0.000 0.455 275 Q N -0.036 119.771 119.800 0.012 0.000 2.096 275 Q HA -0.260 4.118 4.340 0.064 0.000 0.204 275 Q C 2.214 178.218 176.000 0.007 0.000 0.982 275 Q CA 2.121 57.929 55.803 0.009 0.000 0.850 275 Q CB -0.084 28.658 28.738 0.008 0.000 0.901 275 Q HN 0.735 nan 8.270 nan 0.000 0.422 276 E N 0.129 120.334 120.200 0.008 0.000 2.072 276 E HA -0.193 4.196 4.350 0.064 0.000 0.191 276 E C 2.063 178.665 176.600 0.004 0.000 0.985 276 E CA 0.935 57.337 56.400 0.005 0.000 0.801 276 E CB -0.112 29.590 29.700 0.003 0.000 0.750 276 E HN 0.277 nan 8.360 nan 0.000 0.452 277 L N 1.306 122.533 121.223 0.007 0.000 1.989 277 L HA -0.136 4.243 4.340 0.064 0.000 0.211 277 L C 2.247 179.120 176.870 0.006 0.000 1.071 277 L CA 2.190 57.034 54.840 0.007 0.000 0.749 277 L CB -0.712 41.355 42.059 0.013 0.000 0.890 277 L HN 0.036 nan 8.230 nan 0.000 0.431 278 A N -1.192 121.633 122.820 0.007 0.000 2.178 278 A HA -0.237 4.122 4.320 0.064 0.000 0.218 278 A C 2.078 179.665 177.584 0.004 0.000 1.157 278 A CA 1.766 53.807 52.037 0.006 0.000 0.689 278 A CB -1.099 17.904 19.000 0.006 0.000 0.787 278 A HN 0.715 nan 8.150 nan 0.000 0.465 279 N N -1.110 117.592 118.700 0.003 0.000 2.412 279 N HA 0.113 4.891 4.740 0.064 0.000 0.184 279 N C 0.603 176.114 175.510 0.001 0.000 1.101 279 N CA 0.666 53.717 53.050 0.002 0.000 0.881 279 N CB -0.171 38.317 38.487 0.002 0.000 0.969 279 N HN 0.474 nan 8.380 nan 0.000 0.459 280 K N 0.505 120.906 120.400 0.001 0.000 2.118 280 K HA 0.320 4.678 4.320 0.064 0.000 0.267 280 K C 0.275 176.875 176.600 0.000 0.000 0.991 280 K CA -0.510 55.776 56.287 -0.001 0.000 0.916 280 K CB 0.347 32.846 32.500 -0.002 0.000 1.041 280 K HN 0.242 nan 8.250 nan 0.000 0.455 281 T N -2.268 112.285 114.554 -0.001 0.000 2.847 281 T HA 0.195 4.583 4.350 0.064 0.000 0.279 281 T C 1.022 175.722 174.700 -0.000 0.000 0.984 281 T CA 0.044 62.144 62.100 -0.000 0.000 0.988 281 T CB 1.212 70.079 68.868 -0.001 0.000 1.040 281 T HN 0.716 nan 8.240 nan 0.000 0.528 282 E N 0.010 120.210 120.200 0.000 0.000 2.110 282 E HA -0.218 4.170 4.350 0.064 0.000 0.193 282 E C 1.926 178.526 176.600 -0.001 0.000 0.988 282 E CA 1.340 57.740 56.400 0.000 0.000 0.804 282 E CB -0.052 29.648 29.700 0.001 0.000 0.745 282 E HN 0.886 nan 8.360 nan 0.000 0.458 283 E N 0.113 120.313 120.200 -0.001 0.000 2.153 283 E HA -0.212 4.177 4.350 0.064 0.000 0.194 283 E C 1.425 178.024 176.600 -0.003 0.000 0.988 283 E CA 1.433 57.832 56.400 -0.002 0.000 0.811 283 E CB 0.124 29.823 29.700 -0.002 0.000 0.746 283 E HN 0.280 nan 8.360 nan 0.000 0.466 284 D N 0.172 120.570 120.400 -0.003 0.000 2.091 284 D HA -0.144 4.535 4.640 0.064 0.000 0.199 284 D C 1.934 178.231 176.300 -0.005 0.000 0.980 284 D CA 0.902 54.900 54.000 -0.004 0.000 0.831 284 D CB -0.168 40.630 40.800 -0.004 0.000 0.987 284 D HN 0.247 nan 8.370 nan 0.000 0.460 285 M N 0.542 120.140 119.600 -0.004 0.000 2.195 285 M HA -0.141 4.377 4.480 0.064 0.000 0.260 285 M C 2.537 178.835 176.300 -0.004 0.000 1.066 285 M CA 0.958 56.255 55.300 -0.004 0.000 1.089 285 M CB -1.474 31.125 32.600 -0.002 0.000 1.377 285 M HN 0.151 nan 8.290 nan 0.000 0.411 286 M N -0.682 118.916 119.600 -0.003 0.000 2.394 286 M HA -0.078 4.441 4.480 0.064 0.000 0.264 286 M C 1.938 178.235 176.300 -0.005 0.000 1.073 286 M CA 1.735 57.033 55.300 -0.003 0.000 1.111 286 M CB -1.432 31.166 32.600 -0.002 0.000 1.401 286 M HN 0.303 nan 8.290 nan 0.000 0.448 287 K N 0.320 120.716 120.400 -0.006 0.000 2.417 287 K HA 0.328 4.686 4.320 0.064 0.000 0.196 287 K C -0.154 176.440 176.600 -0.009 0.000 1.023 287 K CA -0.055 56.228 56.287 -0.007 0.000 1.122 287 K CB 0.111 32.607 32.500 -0.006 0.000 0.850 287 K HN 0.462 nan 8.250 nan 0.000 0.521 288 V N 3.386 123.294 119.914 -0.010 0.000 2.387 288 V HA 0.072 4.231 4.120 0.064 0.000 0.260 288 V C 0.546 176.632 176.094 -0.014 0.000 1.054 288 V CA -0.359 61.932 62.300 -0.014 0.000 0.967 288 V CB 0.123 31.936 31.823 -0.016 0.000 1.036 288 V HN 0.257 nan 8.190 nan 0.000 0.481 289 R N 5.077 125.568 120.500 -0.016 0.000 2.583 289 R HA 0.006 4.384 4.340 0.064 0.000 0.274 289 R C 0.960 177.251 176.300 -0.015 0.000 0.998 289 R CA 0.243 56.334 56.100 -0.014 0.000 1.081 289 R CB -0.022 30.269 30.300 -0.015 0.000 0.940 289 R HN 0.829 nan 8.270 nan 0.000 0.413 290 N N -0.521 118.172 118.700 -0.011 0.000 2.936 290 N HA -0.219 4.559 4.740 0.064 0.000 0.236 290 N C -0.432 175.073 175.510 -0.008 0.000 0.930 290 N CA 1.019 54.063 53.050 -0.010 0.000 0.966 290 N CB -0.748 37.731 38.487 -0.013 0.000 1.090 290 N HN 0.361 nan 8.380 nan 0.000 0.592 291 L N 2.201 123.419 121.223 -0.009 0.000 2.295 291 L HA 0.538 4.917 4.340 0.064 0.000 0.288 291 L C 1.140 178.008 176.870 -0.002 0.000 1.079 291 L CA -0.192 54.645 54.840 -0.006 0.000 0.830 291 L CB 0.518 42.572 42.059 -0.008 0.000 1.200 291 L HN 0.180 nan 8.230 nan 0.000 0.438 292 G N 3.358 112.158 108.800 0.000 0.000 2.634 292 G HA2 0.180 4.179 3.960 0.064 0.000 0.255 292 G HA3 0.180 4.179 3.960 0.064 0.000 0.255 292 G C 0.663 175.564 174.900 0.002 0.000 1.205 292 G CA -0.488 44.612 45.100 0.001 0.000 0.884 292 G HN 0.672 nan 8.290 nan 0.000 0.549 293 R N -0.125 120.376 120.500 0.002 0.000 2.081 293 R HA -0.008 4.370 4.340 0.064 0.000 0.235 293 R C 2.528 178.830 176.300 0.003 0.000 1.131 293 R CA 0.969 57.070 56.100 0.002 0.000 0.960 293 R CB -0.285 30.016 30.300 0.002 0.000 0.856 293 R HN 0.501 nan 8.270 nan 0.000 0.436 294 K N 0.127 120.529 120.400 0.004 0.000 2.147 294 K HA -0.044 4.315 4.320 0.064 0.000 0.205 294 K C 1.936 178.540 176.600 0.007 0.000 1.049 294 K CA 1.543 57.833 56.287 0.005 0.000 0.936 294 K CB -0.129 32.373 32.500 0.005 0.000 0.722 294 K HN 0.162 nan 8.250 nan 0.000 0.446 295 S N 0.582 116.286 115.700 0.007 0.000 2.406 295 S HA 0.015 4.523 4.470 0.064 0.000 0.224 295 S C 1.986 176.592 174.600 0.010 0.000 1.030 295 S CA 0.327 58.533 58.200 0.010 0.000 0.958 295 S CB -0.063 63.143 63.200 0.010 0.000 0.811 295 S HN 0.407 nan 8.310 nan 0.000 0.489 296 L N 1.683 122.910 121.223 0.007 0.000 2.083 296 L HA -0.063 4.316 4.340 0.064 0.000 0.209 296 L C 2.841 179.715 176.870 0.007 0.000 1.083 296 L CA 2.175 57.019 54.840 0.006 0.000 0.752 296 L CB -0.924 41.137 42.059 0.003 0.000 0.899 296 L HN 0.570 nan 8.230 nan 0.000 0.433 297 E N 0.112 120.316 120.200 0.006 0.000 2.110 297 E HA -0.295 4.093 4.350 0.064 0.000 0.193 297 E C 1.825 178.430 176.600 0.008 0.000 0.988 297 E CA 1.569 57.973 56.400 0.006 0.000 0.804 297 E CB -0.727 28.977 29.700 0.005 0.000 0.745 297 E HN 0.735 nan 8.360 nan 0.000 0.458 298 E N -0.072 120.134 120.200 0.010 0.000 2.051 298 E HA -0.114 4.274 4.350 0.064 0.000 0.192 298 E C 2.351 178.960 176.600 0.015 0.000 0.991 298 E CA 1.359 57.766 56.400 0.012 0.000 0.799 298 E CB -0.150 29.558 29.700 0.015 0.000 0.748 298 E HN 0.404 nan 8.360 nan 0.000 0.449 299 V N 1.495 121.419 119.914 0.017 0.000 2.295 299 V HA -0.278 3.881 4.120 0.064 0.000 0.246 299 V C 2.353 178.456 176.094 0.015 0.000 1.049 299 V CA 1.863 64.175 62.300 0.019 0.000 1.024 299 V CB -0.454 31.380 31.823 0.019 0.000 0.648 299 V HN 0.191 nan 8.190 nan 0.000 0.447 300 K N 0.125 120.532 120.400 0.011 0.000 2.074 300 K HA -0.219 4.139 4.320 0.064 0.000 0.209 300 K C 2.184 178.789 176.600 0.008 0.000 1.048 300 K CA 1.668 57.960 56.287 0.009 0.000 0.926 300 K CB -0.347 32.157 32.500 0.007 0.000 0.713 300 K HN 0.461 nan 8.250 nan 0.000 0.444 301 A N 1.178 124.003 122.820 0.008 0.000 1.930 301 A HA -0.130 4.228 4.320 0.064 0.000 0.217 301 A C 1.844 179.433 177.584 0.008 0.000 1.175 301 A CA 1.302 53.343 52.037 0.007 0.000 0.627 301 A CB -0.242 18.762 19.000 0.007 0.000 0.815 301 A HN 0.141 nan 8.150 nan 0.000 0.443 302 K N -0.279 120.127 120.400 0.011 0.000 2.097 302 K HA 0.034 4.392 4.320 0.064 0.000 0.205 302 K C 1.894 178.500 176.600 0.011 0.000 1.050 302 K CA 0.757 57.051 56.287 0.011 0.000 0.938 302 K CB -0.607 31.902 32.500 0.015 0.000 0.718 302 K HN 0.533 nan 8.250 nan 0.000 0.442 303 L N 1.107 122.337 121.223 0.012 0.000 2.056 303 L HA -0.181 4.198 4.340 0.064 0.000 0.207 303 L C 2.169 179.044 176.870 0.008 0.000 1.078 303 L CA 1.337 56.183 54.840 0.011 0.000 0.749 303 L CB -0.152 41.914 42.059 0.011 0.000 0.901 303 L HN 0.244 nan 8.230 nan 0.000 0.433 304 E N -0.324 119.880 120.200 0.007 0.000 2.153 304 E HA -0.253 4.136 4.350 0.064 0.000 0.194 304 E C 1.847 178.450 176.600 0.005 0.000 0.988 304 E CA 1.067 57.470 56.400 0.005 0.000 0.811 304 E CB -0.007 29.696 29.700 0.005 0.000 0.746 304 E HN 0.531 nan 8.360 nan 0.000 0.466 305 E N 0.311 120.514 120.200 0.005 0.000 2.409 305 E HA -0.090 4.298 4.350 0.064 0.000 0.198 305 E C 1.493 178.096 176.600 0.004 0.000 1.024 305 E CA 0.390 56.793 56.400 0.004 0.000 0.861 305 E CB 0.128 29.831 29.700 0.004 0.000 0.788 305 E HN 0.267 nan 8.360 nan 0.000 0.521 306 L N -0.616 120.611 121.223 0.005 0.000 2.592 306 L HA 0.183 4.562 4.340 0.064 0.000 0.227 306 L C 1.181 178.053 176.870 0.004 0.000 1.127 306 L CA 0.229 55.072 54.840 0.005 0.000 0.884 306 L CB 0.255 42.318 42.059 0.007 0.000 1.065 306 L HN 0.242 nan 8.230 nan 0.000 0.457 307 G N 0.441 109.244 108.800 0.004 0.000 2.136 307 G HA2 -0.242 3.756 3.960 0.064 0.000 0.242 307 G HA3 -0.242 3.756 3.960 0.064 0.000 0.242 307 G C 0.017 174.920 174.900 0.004 0.000 0.989 307 G CA 0.089 45.191 45.100 0.004 0.000 0.682 307 G HN 0.237 nan 8.290 nan 0.000 0.522 308 L N -1.042 120.184 121.223 0.005 0.000 2.267 308 L HA 0.952 5.330 4.340 0.064 0.000 0.264 308 L C 0.858 177.730 176.870 0.005 0.000 1.021 308 L CA -0.678 54.165 54.840 0.005 0.000 0.861 308 L CB 2.000 44.063 42.059 0.006 0.000 1.443 308 L HN 0.323 nan 8.230 nan 0.000 0.475 309 G N -0.423 108.379 108.800 0.005 0.000 2.682 309 G HA2 0.579 4.578 3.960 0.064 0.000 0.290 309 G HA3 0.579 4.578 3.960 0.064 0.000 0.290 309 G C -1.437 173.465 174.900 0.004 0.000 1.425 309 G CA -0.731 44.372 45.100 0.004 0.000 0.807 309 G HN 0.311 nan 8.290 nan 0.000 0.482 310 L N -0.016 121.209 121.223 0.004 0.000 2.479 310 L HA 0.614 4.993 4.340 0.064 0.000 0.249 310 L C 1.139 178.010 176.870 0.002 0.000 1.178 310 L CA -0.668 54.173 54.840 0.003 0.000 0.811 310 L CB 0.551 42.611 42.059 0.003 0.000 1.187 310 L HN 0.834 nan 8.230 nan 0.000 0.480 311 R N 0.000 120.501 120.500 0.002 0.000 2.786 311 R HA 0.000 4.379 4.340 0.064 0.000 0.208 311 R CA 0.000 56.101 56.100 0.001 0.000 0.921 311 R CB 0.000 30.301 30.300 0.001 0.000 0.687 311 R HN 0.000 nan 8.270 nan 0.000 0.535