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 1z3e_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 0.004 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 0.003 0.000 1.064 246 E N 1.761 121.963 120.200 0.003 0.000 2.085 246 E HA -0.186 4.164 4.350 0.001 0.000 0.194 246 E C 2.144 178.746 176.600 0.004 0.000 0.994 246 E CA 2.168 58.570 56.400 0.004 0.000 0.801 246 E CB -0.308 29.394 29.700 0.003 0.000 0.743 246 E HN 0.509 nan 8.360 nan 0.000 0.453 247 K N 1.337 121.739 120.400 0.004 0.000 2.032 247 K HA -0.119 4.201 4.320 0.001 0.000 0.209 247 K C 2.474 179.077 176.600 0.006 0.000 1.048 247 K CA 1.669 57.959 56.287 0.005 0.000 0.927 247 K CB -1.342 31.161 32.500 0.004 0.000 0.712 247 K HN 0.069 nan 8.250 nan 0.000 0.441 248 V N 1.258 121.175 119.914 0.006 0.000 2.295 248 V HA -0.214 3.907 4.120 0.001 0.000 0.246 248 V C 2.582 178.681 176.094 0.008 0.000 1.049 248 V CA 1.830 64.135 62.300 0.007 0.000 1.024 248 V CB -0.433 31.394 31.823 0.006 0.000 0.648 248 V HN 0.518 nan 8.190 nan 0.000 0.447 249 L N -0.281 120.947 121.223 0.007 0.000 2.131 249 L HA -0.177 4.164 4.340 0.001 0.000 0.210 249 L C 2.325 179.201 176.870 0.009 0.000 1.092 249 L CA 1.531 56.375 54.840 0.008 0.000 0.759 249 L CB -0.494 41.569 42.059 0.006 0.000 0.903 249 L HN 0.425 nan 8.230 nan 0.000 0.435 250 E N -0.691 119.514 120.200 0.008 0.000 2.489 250 E HA 0.057 4.408 4.350 0.001 0.000 0.193 250 E C 0.524 177.131 176.600 0.012 0.000 1.057 250 E CA -0.197 56.208 56.400 0.009 0.000 0.866 250 E CB 0.176 29.880 29.700 0.007 0.000 0.916 250 E HN 0.436 nan 8.360 nan 0.000 0.500 251 M N 1.697 121.305 119.600 0.013 0.000 2.248 251 M HA 0.036 4.516 4.480 0.001 0.000 0.337 251 M C 0.674 176.989 176.300 0.024 0.000 1.121 251 M CA 0.227 55.537 55.300 0.017 0.000 1.155 251 M CB 0.535 33.145 32.600 0.016 0.000 1.514 251 M HN -0.030 nan 8.290 nan 0.000 0.452 252 T N -0.868 113.704 114.554 0.030 0.000 2.899 252 T HA 0.382 4.732 4.350 0.001 0.000 0.284 252 T C 1.168 175.907 174.700 0.065 0.000 1.004 252 T CA -0.945 61.183 62.100 0.046 0.000 1.043 252 T CB 0.620 69.519 68.868 0.052 0.000 1.013 252 T HN 0.709 nan 8.240 nan 0.000 0.518 253 I N -1.808 118.820 120.570 0.097 0.000 2.850 253 I HA -0.008 4.163 4.170 0.001 0.000 0.266 253 I C 1.658 177.876 176.117 0.169 0.000 1.257 253 I CA 0.959 62.342 61.300 0.137 0.000 1.465 253 I CB -0.691 37.404 38.000 0.158 0.000 1.091 253 I HN 0.506 nan 8.210 nan 0.000 0.467 254 E N 1.508 121.791 120.200 0.139 0.000 2.409 254 E HA -0.119 4.231 4.350 0.001 0.000 0.198 254 E C 1.781 178.361 176.600 -0.034 0.000 1.024 254 E CA 0.663 57.062 56.400 -0.001 0.000 0.861 254 E CB -0.112 29.583 29.700 -0.008 0.000 0.788 254 E HN 0.555 nan 8.360 nan 0.000 0.521 255 E N -0.237 119.967 120.200 0.007 0.000 2.442 255 E HA 0.046 4.397 4.350 0.001 0.000 0.195 255 E C 0.249 176.848 176.600 -0.001 0.000 1.030 255 E CA 0.140 56.538 56.400 -0.004 0.000 0.869 255 E CB 0.221 29.925 29.700 0.007 0.000 0.857 255 E HN 0.308 nan 8.360 nan 0.000 0.505 256 L N 1.203 122.434 121.223 0.014 0.000 2.350 256 L HA 0.185 4.526 4.340 0.001 0.000 0.275 256 L C 0.527 177.399 176.870 0.004 0.000 1.099 256 L CA -0.456 54.395 54.840 0.019 0.000 0.808 256 L CB 0.613 42.699 42.059 0.045 0.000 1.149 256 L HN -0.211 nan 8.230 nan 0.000 0.442 257 D N 2.681 123.083 120.400 0.003 0.000 2.845 257 D HA 0.310 4.951 4.640 0.001 0.000 0.235 257 D C -0.305 176.001 176.300 0.010 0.000 1.158 257 D CA -0.061 53.937 54.000 -0.004 0.000 0.990 257 D CB -0.080 40.717 40.800 -0.005 0.000 1.094 257 D HN 0.257 nan 8.370 nan 0.000 0.486 258 L N 0.587 121.825 121.223 0.025 0.000 2.399 258 L HA 0.376 4.717 4.340 0.001 0.000 0.265 258 L C 0.995 177.891 176.870 0.044 0.000 1.089 258 L CA -1.047 53.821 54.840 0.046 0.000 0.802 258 L CB 1.366 43.479 42.059 0.089 0.000 1.180 258 L HN 0.189 nan 8.230 nan 0.000 0.454 259 S N 0.058 115.786 115.700 0.047 0.000 2.579 259 S HA 0.080 4.550 4.470 0.001 0.000 0.275 259 S C 1.075 175.722 174.600 0.078 0.000 1.345 259 S CA -0.863 57.363 58.200 0.043 0.000 1.031 259 S CB 1.226 64.448 63.200 0.036 0.000 0.892 259 S HN 0.351 nan 8.310 nan 0.000 0.529 260 V N 2.370 122.323 119.914 0.065 0.000 2.392 260 V HA -0.186 3.934 4.120 0.001 0.000 0.249 260 V C 2.879 179.059 176.094 0.143 0.000 1.059 260 V CA 2.342 64.709 62.300 0.112 0.000 1.051 260 V CB -1.129 30.733 31.823 0.065 0.000 0.658 260 V HN 0.974 nan 8.190 nan 0.000 0.455 261 R N 0.020 120.569 120.500 0.082 0.000 2.083 261 R HA -0.177 4.164 4.340 0.001 0.000 0.237 261 R C 2.499 178.832 176.300 0.055 0.000 1.137 261 R CA 2.131 58.266 56.100 0.058 0.000 0.951 261 R CB -0.331 29.990 30.300 0.036 0.000 0.851 261 R HN 0.516 nan 8.270 nan 0.000 0.434 262 S N -0.129 115.609 115.700 0.064 0.000 2.356 262 S HA -0.190 4.281 4.470 0.001 0.000 0.223 262 S C 1.522 176.156 174.600 0.055 0.000 1.032 262 S CA 1.340 59.570 58.200 0.050 0.000 1.005 262 S CB -0.572 62.660 63.200 0.054 0.000 0.867 262 S HN 0.500 nan 8.310 nan 0.000 0.449 263 Y N 3.373 123.673 120.300 -0.000 0.000 2.114 263 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 263 Y C 1.992 177.892 175.900 -0.000 0.000 1.165 263 Y CA 1.763 59.863 58.100 -0.000 0.000 1.148 263 Y CB -0.639 37.821 38.460 -0.000 0.000 0.972 263 Y HN 0.168 nan 8.280 nan 0.000 0.504 264 N N -0.244 118.378 118.700 -0.131 0.000 2.166 264 N HA -0.199 4.542 4.740 0.001 0.000 0.186 264 N C 1.974 177.371 175.510 -0.188 0.000 1.019 264 N CA 1.625 54.548 53.050 -0.211 0.000 0.856 264 N CB -0.980 37.503 38.487 -0.007 0.000 0.993 264 N HN 0.443 nan 8.380 nan 0.000 0.426 265 C N 0.859 120.094 119.300 -0.109 0.000 2.413 265 C HA -0.023 4.438 4.460 0.001 0.000 0.276 265 C C 2.796 177.718 174.990 -0.114 0.000 1.248 265 C CA 0.319 59.288 59.018 -0.083 0.000 1.742 265 C CB -1.196 26.518 27.740 -0.044 0.000 2.017 265 C HN 0.414 nan 8.230 nan 0.000 0.481 266 L N 0.473 121.607 121.223 -0.148 0.000 2.056 266 L HA -0.129 4.211 4.340 0.001 0.000 0.207 266 L C 2.615 179.370 176.870 -0.192 0.000 1.078 266 L CA 1.386 56.140 54.840 -0.143 0.000 0.749 266 L CB -0.722 41.265 42.059 -0.121 0.000 0.901 266 L HN 0.224 nan 8.230 nan 0.000 0.433 267 K N 0.816 121.008 120.400 -0.345 0.000 2.032 267 K HA -0.166 4.155 4.320 0.001 0.000 0.209 267 K C 2.170 178.666 176.600 -0.174 0.000 1.048 267 K CA 1.561 57.654 56.287 -0.325 0.000 0.927 267 K CB -0.124 32.045 32.500 -0.552 0.000 0.712 267 K HN 0.071 nan 8.250 nan 0.000 0.441 268 R N -0.673 119.736 120.500 -0.152 0.000 2.193 268 R HA -0.013 4.328 4.340 0.001 0.000 0.229 268 R C 1.755 178.015 176.300 -0.067 0.000 1.110 268 R CA 1.016 57.063 56.100 -0.088 0.000 0.988 268 R CB -0.170 30.088 30.300 -0.070 0.000 0.871 268 R HN 0.207 nan 8.270 nan 0.000 0.458 269 A N -0.045 122.731 122.820 -0.073 0.000 2.251 269 A HA 0.240 4.561 4.320 0.001 0.000 0.209 269 A C 1.343 178.898 177.584 -0.047 0.000 1.187 269 A CA 0.620 52.626 52.037 -0.052 0.000 0.823 269 A CB 0.012 18.982 19.000 -0.049 0.000 0.846 269 A HN 0.405 nan 8.150 nan 0.000 0.486 270 G N -0.601 108.165 108.800 -0.056 0.000 2.148 270 G HA2 -0.231 3.729 3.960 0.001 0.000 0.254 270 G HA3 -0.231 3.729 3.960 0.001 0.000 0.254 270 G C 0.102 174.979 174.900 -0.039 0.000 0.981 270 G CA 0.317 45.391 45.100 -0.043 0.000 0.670 270 G HN 0.524 nan 8.290 nan 0.000 0.528 271 I N 1.414 121.953 120.570 -0.052 0.000 2.256 271 I HA 0.203 4.374 4.170 0.001 0.000 0.294 271 I C 0.942 177.035 176.117 -0.040 0.000 1.127 271 I CA -0.565 60.712 61.300 -0.039 0.000 1.247 271 I CB 0.480 38.457 38.000 -0.039 0.000 1.460 271 I HN 0.029 nan 8.210 nan 0.000 0.511 272 N N 3.192 121.881 118.700 -0.019 0.000 2.388 272 N HA 0.031 4.771 4.740 0.001 0.000 0.176 272 N C 0.710 176.233 175.510 0.023 0.000 1.062 272 N CA 0.438 53.488 53.050 0.001 0.000 0.895 272 N CB 0.700 39.190 38.487 0.005 0.000 1.018 272 N HN 0.615 nan 8.380 nan 0.000 0.456 273 T N -3.459 111.104 114.554 0.015 0.000 2.907 273 T HA 0.394 4.744 4.350 0.001 0.000 0.290 273 T C 1.351 176.062 174.700 0.018 0.000 1.066 273 T CA -0.715 61.397 62.100 0.021 0.000 1.012 273 T CB 1.799 70.676 68.868 0.015 0.000 1.184 273 T HN -0.281 nan 8.240 nan 0.000 0.522 274 V N 1.111 121.037 119.914 0.020 0.000 2.343 274 V HA -0.158 3.962 4.120 0.001 0.000 0.247 274 V C 2.983 179.083 176.094 0.011 0.000 1.051 274 V CA 2.353 64.663 62.300 0.017 0.000 1.036 274 V CB -0.917 30.916 31.823 0.017 0.000 0.654 274 V HN 1.021 nan 8.190 nan 0.000 0.451 275 Q N -0.140 119.666 119.800 0.009 0.000 2.124 275 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 275 Q C 2.196 178.198 176.000 0.004 0.000 0.977 275 Q CA 1.934 57.741 55.803 0.006 0.000 0.850 275 Q CB -0.065 28.676 28.738 0.005 0.000 0.901 275 Q HN 0.725 nan 8.270 nan 0.000 0.429 276 E N 0.054 120.256 120.200 0.003 0.000 2.110 276 E HA -0.197 4.153 4.350 0.001 0.000 0.193 276 E C 1.964 178.563 176.600 -0.002 0.000 0.988 276 E CA 1.005 57.404 56.400 -0.000 0.000 0.804 276 E CB -0.082 29.617 29.700 -0.002 0.000 0.745 276 E HN 0.281 nan 8.360 nan 0.000 0.458 277 L N 0.985 122.208 121.223 0.001 0.000 2.027 277 L HA -0.073 4.267 4.340 0.001 0.000 0.206 277 L C 2.196 179.067 176.870 0.001 0.000 1.074 277 L CA 2.042 56.882 54.840 0.000 0.000 0.745 277 L CB -0.654 41.408 42.059 0.005 0.000 0.898 277 L HN 0.025 nan 8.230 nan 0.000 0.433 278 A N -0.788 122.034 122.820 0.003 0.000 2.019 278 A HA -0.249 4.072 4.320 0.001 0.000 0.219 278 A C 2.223 179.808 177.584 0.001 0.000 1.164 278 A CA 1.706 53.745 52.037 0.003 0.000 0.644 278 A CB -1.068 17.934 19.000 0.004 0.000 0.805 278 A HN 0.717 nan 8.150 nan 0.000 0.449 279 N N -0.468 118.232 118.700 0.000 0.000 2.512 279 N HA -0.071 4.670 4.740 0.001 0.000 0.183 279 N C -0.242 175.267 175.510 -0.002 0.000 1.073 279 N CA 0.290 53.339 53.050 -0.001 0.000 0.911 279 N CB -0.018 38.468 38.487 -0.001 0.000 0.964 279 N HN 0.200 nan 8.380 nan 0.000 0.447 280 K N 1.523 121.922 120.400 -0.003 0.000 2.185 280 K HA 0.087 4.408 4.320 0.001 0.000 0.271 280 K C 0.434 177.032 176.600 -0.003 0.000 1.013 280 K CA -0.161 56.124 56.287 -0.004 0.000 0.943 280 K CB 1.383 33.880 32.500 -0.005 0.000 0.998 280 K HN 0.122 nan 8.250 nan 0.000 0.468 281 T N -2.561 111.991 114.554 -0.003 0.000 2.881 281 T HA 0.115 4.466 4.350 0.001 0.000 0.278 281 T C 1.283 175.982 174.700 -0.002 0.000 0.982 281 T CA -0.663 61.436 62.100 -0.002 0.000 0.989 281 T CB 1.312 70.179 68.868 -0.002 0.000 1.058 281 T HN 0.632 nan 8.240 nan 0.000 0.529 282 E N 0.272 120.471 120.200 -0.001 0.000 2.085 282 E HA -0.226 4.124 4.350 0.001 0.000 0.194 282 E C 1.693 178.291 176.600 -0.002 0.000 0.994 282 E CA 1.520 57.919 56.400 -0.001 0.000 0.801 282 E CB -0.090 29.609 29.700 -0.001 0.000 0.743 282 E HN 0.780 nan 8.360 nan 0.000 0.453 283 E N 1.030 121.229 120.200 -0.002 0.000 2.058 283 E HA -0.197 4.154 4.350 0.001 0.000 0.194 283 E C 1.854 178.452 176.600 -0.004 0.000 0.997 283 E CA 1.535 57.934 56.400 -0.003 0.000 0.801 283 E CB -0.158 29.541 29.700 -0.003 0.000 0.746 283 E HN 0.312 nan 8.360 nan 0.000 0.450 284 D N -0.132 120.265 120.400 -0.005 0.000 2.104 284 D HA -0.159 4.482 4.640 0.001 0.000 0.194 284 D C 1.792 178.088 176.300 -0.007 0.000 0.994 284 D CA 1.099 55.095 54.000 -0.006 0.000 0.830 284 D CB -0.115 40.681 40.800 -0.006 0.000 0.959 284 D HN 0.141 nan 8.370 nan 0.000 0.452 285 M N -0.119 119.477 119.600 -0.006 0.000 2.175 285 M HA -0.030 4.450 4.480 0.001 0.000 0.264 285 M C 2.085 178.381 176.300 -0.007 0.000 1.063 285 M CA 0.787 56.083 55.300 -0.007 0.000 1.119 285 M CB -0.745 31.852 32.600 -0.005 0.000 1.377 285 M HN 0.068 nan 8.290 nan 0.000 0.415 286 M N -0.171 119.426 119.600 -0.005 0.000 2.358 286 M HA -0.160 4.321 4.480 0.001 0.000 0.264 286 M C 1.460 177.756 176.300 -0.006 0.000 1.064 286 M CA 1.337 56.635 55.300 -0.004 0.000 1.093 286 M CB -0.817 31.781 32.600 -0.003 0.000 1.401 286 M HN 0.269 nan 8.290 nan 0.000 0.440 287 K N -0.260 120.136 120.400 -0.007 0.000 2.374 287 K HA 0.170 4.491 4.320 0.001 0.000 0.196 287 K C 0.237 176.831 176.600 -0.010 0.000 1.023 287 K CA -0.139 56.143 56.287 -0.008 0.000 1.103 287 K CB 0.620 33.115 32.500 -0.007 0.000 0.848 287 K HN 0.042 nan 8.250 nan 0.000 0.528 288 V N 2.986 122.893 119.914 -0.012 0.000 2.529 288 V HA -0.012 4.109 4.120 0.001 0.000 0.292 288 V C 0.661 176.745 176.094 -0.016 0.000 1.028 288 V CA 0.048 62.338 62.300 -0.017 0.000 1.074 288 V CB 0.235 32.046 31.823 -0.020 0.000 0.958 288 V HN 0.268 nan 8.190 nan 0.000 0.481 289 R N 5.328 125.817 120.500 -0.018 0.000 2.537 289 R HA -0.016 4.325 4.340 0.001 0.000 0.281 289 R C 1.077 177.367 176.300 -0.017 0.000 0.988 289 R CA 0.335 56.425 56.100 -0.016 0.000 1.077 289 R CB -0.134 30.155 30.300 -0.018 0.000 0.932 289 R HN 0.847 nan 8.270 nan 0.000 0.409 290 N N 0.257 118.950 118.700 -0.012 0.000 2.815 290 N HA -0.239 4.502 4.740 0.001 0.000 0.247 290 N C -0.549 174.956 175.510 -0.008 0.000 1.030 290 N CA 0.869 53.913 53.050 -0.009 0.000 0.881 290 N CB -0.712 37.769 38.487 -0.010 0.000 1.134 290 N HN 0.337 nan 8.380 nan 0.000 0.582 291 L N 1.864 123.081 121.223 -0.009 0.000 2.312 291 L HA 0.463 4.803 4.340 0.001 0.000 0.287 291 L C 1.241 178.109 176.870 -0.003 0.000 1.091 291 L CA 0.008 54.844 54.840 -0.007 0.000 0.846 291 L CB 0.469 42.522 42.059 -0.010 0.000 1.219 291 L HN 0.174 nan 8.230 nan 0.000 0.439 292 G N 3.837 112.637 108.800 -0.000 0.000 2.563 292 G HA2 0.195 4.155 3.960 0.001 0.000 0.283 292 G HA3 0.195 4.155 3.960 0.001 0.000 0.283 292 G C 0.742 175.643 174.900 0.002 0.000 1.309 292 G CA -0.471 44.630 45.100 0.001 0.000 1.022 292 G HN 0.704 nan 8.290 nan 0.000 0.501 293 R N -0.506 119.995 120.500 0.002 0.000 2.080 293 R HA -0.072 4.268 4.340 0.001 0.000 0.236 293 R C 2.612 178.915 176.300 0.004 0.000 1.137 293 R CA 1.656 57.758 56.100 0.003 0.000 0.943 293 R CB -0.217 30.084 30.300 0.002 0.000 0.846 293 R HN 0.445 nan 8.270 nan 0.000 0.431 294 K N 0.133 120.536 120.400 0.005 0.000 2.057 294 K HA -0.064 4.257 4.320 0.001 0.000 0.207 294 K C 2.287 178.892 176.600 0.008 0.000 1.049 294 K CA 1.562 57.853 56.287 0.006 0.000 0.931 294 K CB -0.047 32.458 32.500 0.007 0.000 0.714 294 K HN 0.050 nan 8.250 nan 0.000 0.440 295 S N 1.385 117.090 115.700 0.009 0.000 2.368 295 S HA -0.129 4.342 4.470 0.001 0.000 0.225 295 S C 1.794 176.400 174.600 0.010 0.000 1.030 295 S CA 0.931 59.138 58.200 0.012 0.000 0.999 295 S CB -0.203 63.003 63.200 0.011 0.000 0.844 295 S HN 0.172 nan 8.310 nan 0.000 0.459 296 L N 2.179 123.406 121.223 0.006 0.000 2.083 296 L HA -0.048 4.293 4.340 0.001 0.000 0.209 296 L C 2.015 178.888 176.870 0.006 0.000 1.083 296 L CA 1.749 56.591 54.840 0.005 0.000 0.752 296 L CB -0.769 41.291 42.059 0.002 0.000 0.899 296 L HN 0.269 nan 8.230 nan 0.000 0.433 297 E N -0.677 119.527 120.200 0.006 0.000 2.110 297 E HA -0.277 4.074 4.350 0.001 0.000 0.193 297 E C 2.004 178.609 176.600 0.008 0.000 0.988 297 E CA 1.282 57.685 56.400 0.006 0.000 0.804 297 E CB -0.132 29.571 29.700 0.006 0.000 0.745 297 E HN 0.637 nan 8.360 nan 0.000 0.458 298 E N 0.802 121.008 120.200 0.010 0.000 2.051 298 E HA -0.175 4.175 4.350 0.001 0.000 0.192 298 E C 2.178 178.787 176.600 0.015 0.000 0.991 298 E CA 1.087 57.495 56.400 0.013 0.000 0.799 298 E CB 0.181 29.891 29.700 0.017 0.000 0.748 298 E HN 0.037 nan 8.360 nan 0.000 0.449 299 V N 1.587 121.510 119.914 0.015 0.000 2.295 299 V HA -0.277 3.843 4.120 0.001 0.000 0.246 299 V C 2.301 178.402 176.094 0.012 0.000 1.049 299 V CA 2.116 64.426 62.300 0.016 0.000 1.024 299 V CB -0.441 31.390 31.823 0.012 0.000 0.648 299 V HN 0.253 nan 8.190 nan 0.000 0.447 300 K N 0.280 120.685 120.400 0.009 0.000 2.097 300 K HA -0.113 4.207 4.320 0.001 0.000 0.206 300 K C 2.292 178.896 176.600 0.007 0.000 1.049 300 K CA 1.457 57.748 56.287 0.007 0.000 0.933 300 K CB -0.409 32.094 32.500 0.005 0.000 0.717 300 K HN 0.480 nan 8.250 nan 0.000 0.442 301 A N 1.828 124.653 122.820 0.008 0.000 1.930 301 A HA -0.145 4.176 4.320 0.001 0.000 0.217 301 A C 1.983 179.573 177.584 0.009 0.000 1.175 301 A CA 1.293 53.335 52.037 0.008 0.000 0.627 301 A CB -0.147 18.858 19.000 0.007 0.000 0.815 301 A HN 0.041 nan 8.150 nan 0.000 0.443 302 K N -0.194 120.213 120.400 0.011 0.000 2.057 302 K HA 0.022 4.343 4.320 0.001 0.000 0.206 302 K C 1.894 178.501 176.600 0.012 0.000 1.050 302 K CA 0.974 57.269 56.287 0.013 0.000 0.935 302 K CB -0.599 31.912 32.500 0.018 0.000 0.715 302 K HN 0.551 nan 8.250 nan 0.000 0.439 303 L N 0.710 121.939 121.223 0.011 0.000 2.046 303 L HA -0.177 4.163 4.340 0.001 0.000 0.208 303 L C 2.564 179.438 176.870 0.007 0.000 1.077 303 L CA 1.300 56.146 54.840 0.009 0.000 0.747 303 L CB -0.342 41.722 42.059 0.008 0.000 0.896 303 L HN 0.295 nan 8.230 nan 0.000 0.432 304 E N 0.400 120.604 120.200 0.007 0.000 2.110 304 E HA -0.252 4.099 4.350 0.001 0.000 0.193 304 E C 1.934 178.537 176.600 0.005 0.000 0.988 304 E CA 1.301 57.704 56.400 0.005 0.000 0.804 304 E CB 0.087 29.790 29.700 0.005 0.000 0.745 304 E HN 0.507 nan 8.360 nan 0.000 0.458 305 E N 0.195 120.398 120.200 0.006 0.000 2.153 305 E HA -0.167 4.184 4.350 0.001 0.000 0.194 305 E C 2.020 178.623 176.600 0.005 0.000 0.988 305 E CA 0.833 57.236 56.400 0.005 0.000 0.811 305 E CB -0.035 29.668 29.700 0.005 0.000 0.746 305 E HN 0.373 nan 8.360 nan 0.000 0.466 306 L N -0.319 120.908 121.223 0.006 0.000 2.599 306 L HA 0.097 4.438 4.340 0.001 0.000 0.230 306 L C 1.308 178.181 176.870 0.005 0.000 1.141 306 L CA 0.378 55.222 54.840 0.006 0.000 0.877 306 L CB -0.074 41.989 42.059 0.008 0.000 1.009 306 L HN 0.283 nan 8.230 nan 0.000 0.447 307 G N 0.360 109.163 108.800 0.005 0.000 2.137 307 G HA2 -0.248 3.713 3.960 0.001 0.000 0.237 307 G HA3 -0.248 3.713 3.960 0.001 0.000 0.237 307 G C -0.045 174.858 174.900 0.004 0.000 1.002 307 G CA 0.029 45.131 45.100 0.004 0.000 0.702 307 G HN 0.240 nan 8.290 nan 0.000 0.515 308 L N -0.989 120.236 121.223 0.005 0.000 2.256 308 L HA 0.957 5.298 4.340 0.001 0.000 0.261 308 L C 0.780 177.653 176.870 0.004 0.000 1.022 308 L CA -0.673 54.170 54.840 0.005 0.000 0.828 308 L CB 2.159 44.221 42.059 0.005 0.000 1.374 308 L HN 0.324 nan 8.230 nan 0.000 0.436 309 G N -0.183 108.619 108.800 0.004 0.000 2.684 309 G HA2 0.572 4.533 3.960 0.001 0.000 0.290 309 G HA3 0.572 4.533 3.960 0.001 0.000 0.290 309 G C -1.428 173.473 174.900 0.003 0.000 1.425 309 G CA -0.811 44.291 45.100 0.003 0.000 0.822 309 G HN 0.340 nan 8.290 nan 0.000 0.482 310 L N 0.573 121.798 121.223 0.002 0.000 2.473 310 L HA 0.352 4.692 4.340 0.001 0.000 0.268 310 L C 1.553 178.424 176.870 0.001 0.000 1.215 310 L CA -0.554 54.287 54.840 0.002 0.000 0.823 310 L CB 0.641 42.701 42.059 0.001 0.000 1.099 310 L HN 0.636 nan 8.230 nan 0.000 0.483 311 R N 0.000 120.500 120.500 0.000 0.000 2.786 311 R HA 0.000 4.341 4.340 0.001 0.000 0.208 311 R CA 0.000 56.100 56.100 0.000 0.000 0.921 311 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 311 R HN 0.000 nan 8.270 nan 0.000 0.535