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 2b26_1_C DATA FIRST_RESID 190 DATA SEQUENCE LEDLFVGKKK SFXXXXXXXX XXXXXXXXDI QLKPGWKAGT XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXVIQEKSHP NFKRDGDDLI YTLPLSFKES LLGFSKTIQT DATA SEQUENCE IDGRTLPLSR VQPVQPSQTS TYPGQGMPTP KNPSQRGNLI VKYKVDYPIS DATA SEQUENCE LNDAQKRAID 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 190 L HA 0.000 nan 4.340 nan 0.000 0.249 190 L C 0.000 176.952 176.870 0.137 0.000 1.165 190 L CA 0.000 54.921 54.840 0.135 0.000 0.813 190 L CB 0.000 42.149 42.059 0.150 0.000 0.961 191 E N 1.043 121.325 120.200 0.137 0.000 2.219 191 E HA -0.224 4.126 4.350 0.000 0.000 0.198 191 E C 1.113 177.838 176.600 0.208 0.000 0.998 191 E CA 1.853 58.321 56.400 0.113 0.000 0.818 191 E CB -0.012 29.748 29.700 0.100 0.000 0.741 191 E HN 0.477 nan 8.360 nan 0.000 0.477 192 D N -0.144 120.351 120.400 0.158 0.000 2.077 192 D HA -0.112 4.529 4.640 0.000 0.000 0.196 192 D C 1.380 177.751 176.300 0.118 0.000 0.986 192 D CA 0.800 54.877 54.000 0.129 0.000 0.829 192 D CB -0.219 40.642 40.800 0.102 0.000 0.983 192 D HN 0.185 nan 8.370 nan 0.000 0.453 193 L N -0.357 120.944 121.223 0.129 0.000 2.747 193 L HA 0.205 4.545 4.340 0.000 0.000 0.248 193 L C 1.052 177.994 176.870 0.121 0.000 1.191 193 L CA 0.587 55.491 54.840 0.107 0.000 1.003 193 L CB -1.645 40.510 42.059 0.160 0.000 1.235 193 L HN -0.058 nan 8.230 nan 0.000 0.426 194 F N 0.166 120.104 119.950 -0.019 0.000 2.536 194 F HA 0.168 4.695 4.527 0.000 0.000 0.278 194 F C 1.910 177.681 175.800 -0.049 0.000 0.945 194 F CA 0.770 58.749 58.000 -0.034 0.000 1.244 194 F CB 0.056 39.034 39.000 -0.036 0.000 1.118 194 F HN -0.178 nan 8.300 nan 0.000 0.725 195 V N 0.372 120.162 119.914 -0.205 0.000 3.235 195 V HA 0.297 4.417 4.120 0.000 0.000 0.259 195 V C 1.519 177.482 176.094 -0.219 0.000 1.133 195 V CA 1.640 63.746 62.300 -0.324 0.000 1.128 195 V CB -0.241 31.600 31.823 0.030 0.000 0.757 195 V HN 0.879 nan 8.190 nan 0.000 0.469 196 G N 0.002 108.704 108.800 -0.163 0.000 2.259 196 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 196 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 196 G C 0.428 175.253 174.900 -0.124 0.000 1.001 196 G CA 0.201 45.186 45.100 -0.191 0.000 0.627 196 G HN 0.585 nan 8.290 nan 0.000 0.501 197 K N 1.387 121.755 120.400 -0.055 0.000 2.475 197 K HA -0.118 4.203 4.320 0.000 0.000 0.259 197 K C 0.543 177.132 176.600 -0.018 0.000 1.029 197 K CA 1.141 57.418 56.287 -0.018 0.000 1.137 197 K CB 0.143 32.658 32.500 0.025 0.000 0.774 197 K HN 0.482 nan 8.250 nan 0.000 0.475 198 K N 4.655 125.047 120.400 -0.014 0.000 2.227 198 K HA 0.118 4.439 4.320 0.000 0.000 0.280 198 K C -0.613 176.008 176.600 0.034 0.000 1.041 198 K CA -0.446 55.844 56.287 0.006 0.000 0.905 198 K CB 0.891 33.386 32.500 -0.008 0.000 1.068 198 K HN 0.457 nan 8.250 nan 0.000 0.470 199 K N 1.717 122.166 120.400 0.083 0.000 2.238 199 K HA 0.343 4.664 4.320 0.000 0.000 0.239 199 K C -1.118 175.542 176.600 0.099 0.000 0.987 199 K CA -0.749 55.596 56.287 0.096 0.000 0.857 199 K CB 1.721 34.300 32.500 0.132 0.000 1.154 199 K HN 0.548 nan 8.250 nan 0.000 0.439 200 S N 1.692 117.402 115.700 0.015 0.000 2.501 200 S HA 0.572 5.042 4.470 0.000 0.000 0.301 200 S C -0.995 173.563 174.600 -0.070 0.000 1.096 200 S CA -0.790 57.287 58.200 -0.204 0.000 1.063 200 S CB 0.459 63.536 63.200 -0.206 0.000 1.042 200 S HN 0.459 nan 8.310 nan 0.000 0.494 219 I N 1.149 121.940 120.570 0.368 0.000 2.325 219 I HA 0.230 4.400 4.170 0.000 0.000 0.291 219 I C 0.328 176.529 176.117 0.139 0.000 1.019 219 I CA -0.539 60.917 61.300 0.259 0.000 1.302 219 I CB 1.167 39.327 38.000 0.267 0.000 1.401 219 I HN 0.027 nan 8.210 nan 0.000 0.485 220 Q N 7.599 127.442 119.800 0.071 0.000 2.571 220 Q HA 0.291 4.631 4.340 0.000 0.000 0.222 220 Q C -1.148 174.666 176.000 -0.309 0.000 1.167 220 Q CA -0.597 55.167 55.803 -0.066 0.000 0.966 220 Q CB 0.228 28.938 28.738 -0.046 0.000 1.274 220 Q HN 0.484 nan 8.270 nan 0.000 0.552 221 L N 2.895 123.878 121.223 -0.400 0.000 2.678 221 L HA 0.119 4.459 4.340 0.000 0.000 0.276 221 L C 0.646 176.898 176.870 -1.030 0.000 1.142 221 L CA 0.571 54.857 54.840 -0.923 0.000 0.961 221 L CB -0.434 41.403 42.059 -0.370 0.000 1.291 221 L HN 0.354 nan 8.230 nan 0.000 0.476 222 K N 5.570 125.028 120.400 -1.570 0.000 2.363 222 K HA 0.193 4.513 4.320 0.000 0.000 0.289 222 K C -2.138 173.988 176.600 -0.790 0.000 1.063 222 K CA -1.680 54.078 56.287 -0.882 0.000 0.967 222 K CB 0.510 32.705 32.500 -0.509 0.000 0.987 222 K HN 0.228 nan 8.250 nan 0.000 0.473 223 P HA -0.170 nan 4.420 nan 0.000 0.257 223 P C 0.289 177.474 177.300 -0.190 0.000 1.144 223 P CA 1.387 64.299 63.100 -0.313 0.000 0.761 223 P CB 0.343 31.866 31.700 -0.295 0.000 0.734 224 G N 1.377 110.126 108.800 -0.085 0.000 2.255 224 G HA2 -0.163 3.797 3.960 0.000 0.000 0.196 224 G HA3 -0.163 3.797 3.960 0.000 0.000 0.196 224 G C -0.395 174.632 174.900 0.213 0.000 0.998 224 G CA -0.842 44.287 45.100 0.049 0.000 0.656 224 G HN 0.297 nan 8.290 nan 0.000 0.490 225 W N 3.039 124.333 121.300 -0.010 0.000 2.193 225 W HA 0.555 5.215 4.660 0.000 0.000 0.338 225 W C 0.695 177.218 176.519 0.007 0.000 1.310 225 W CA -0.180 57.164 57.345 -0.002 0.000 1.243 225 W CB 0.670 30.130 29.460 0.000 0.000 1.165 225 W HN 0.236 nan 8.180 nan 0.000 0.566 226 K N 2.599 123.108 120.400 0.182 0.000 2.545 226 K HA 0.616 4.936 4.320 0.000 0.000 0.252 226 K C -0.424 176.196 176.600 0.033 0.000 0.948 226 K CA -0.924 55.419 56.287 0.095 0.000 0.827 226 K CB 0.704 33.240 32.500 0.060 0.000 1.128 226 K HN 0.486 nan 8.250 nan 0.000 0.429 227 A N 2.003 124.849 122.820 0.043 0.000 2.279 227 A HA 0.226 4.546 4.320 0.000 0.000 0.316 227 A C 0.952 178.511 177.584 -0.041 0.000 0.864 227 A CA 1.362 53.402 52.037 0.006 0.000 1.333 227 A CB -1.460 17.550 19.000 0.017 0.000 0.677 227 A HN 1.579 nan 8.150 nan 0.000 0.316 228 G N 2.082 110.827 108.800 -0.092 0.000 2.927 228 G HA2 0.521 4.481 3.960 0.000 0.000 0.234 228 G HA3 0.521 4.481 3.960 0.000 0.000 0.234 228 G C -0.340 174.438 174.900 -0.203 0.000 3.444 228 G CA 0.424 45.452 45.100 -0.119 0.000 0.715 228 G HN 2.178 nan 8.290 nan 0.000 0.422 253 I N 2.219 122.758 120.570 -0.052 0.000 2.646 253 I HA 0.881 5.052 4.170 0.000 0.000 0.299 253 I C -0.211 175.907 176.117 0.002 0.000 1.036 253 I CA -0.765 60.527 61.300 -0.013 0.000 1.074 253 I CB 1.797 39.809 38.000 0.021 0.000 1.258 253 I HN 0.471 nan 8.210 nan 0.000 0.430 254 Q N 2.229 122.039 119.800 0.017 0.000 2.252 254 Q HA 0.532 4.872 4.340 0.000 0.000 0.256 254 Q C -0.952 175.076 176.000 0.046 0.000 1.020 254 Q CA -0.746 55.071 55.803 0.024 0.000 0.913 254 Q CB 1.264 30.012 28.738 0.017 0.000 1.286 254 Q HN 0.671 nan 8.270 nan 0.000 0.480 255 E N 0.967 121.197 120.200 0.049 0.000 2.130 255 E HA 0.209 4.559 4.350 0.000 0.000 0.284 255 E C -0.308 176.331 176.600 0.065 0.000 1.018 255 E CA -0.351 56.088 56.400 0.066 0.000 0.817 255 E CB 1.492 31.230 29.700 0.064 0.000 1.078 255 E HN 0.252 nan 8.360 nan 0.000 0.396 256 K N 1.726 122.171 120.400 0.074 0.000 2.159 256 K HA 0.098 4.418 4.320 0.000 0.000 0.242 256 K C -0.046 176.605 176.600 0.084 0.000 1.043 256 K CA -0.103 56.225 56.287 0.070 0.000 0.856 256 K CB 0.553 33.096 32.500 0.070 0.000 1.072 256 K HN 0.356 nan 8.250 nan 0.000 0.514 257 S N 0.137 115.879 115.700 0.071 0.000 2.617 257 S HA 0.142 4.612 4.470 0.000 0.000 0.269 257 S C -0.587 174.086 174.600 0.121 0.000 1.292 257 S CA -0.571 57.677 58.200 0.080 0.000 1.010 257 S CB 0.594 63.818 63.200 0.040 0.000 0.944 257 S HN 0.567 nan 8.310 nan 0.000 0.536 258 H N 1.674 120.760 119.070 0.027 0.000 2.954 258 H HA 0.281 4.837 4.556 0.000 0.000 0.361 258 H C -1.985 173.325 175.328 -0.030 0.000 1.122 258 H CA -1.525 54.538 56.048 0.025 0.000 1.217 258 H CB 1.930 31.750 29.762 0.097 0.000 1.776 258 H HN 0.448 nan 8.280 nan 0.000 0.533 259 P HA -0.101 nan 4.420 nan 0.000 0.214 259 P C 0.641 177.900 177.300 -0.068 0.000 1.163 259 P CA 1.044 64.075 63.100 -0.115 0.000 0.883 259 P CB 0.911 32.478 31.700 -0.222 0.000 0.788 260 N N -1.696 116.985 118.700 -0.032 0.000 2.482 260 N HA 0.079 4.819 4.740 0.000 0.000 0.179 260 N C 0.808 176.078 175.510 -0.400 0.000 1.039 260 N CA 0.167 52.949 53.050 -0.447 0.000 0.884 260 N CB -0.213 37.664 38.487 -1.017 0.000 1.113 260 N HN 0.073 nan 8.380 nan 0.000 0.440 261 F N 1.494 121.359 119.950 -0.143 0.000 2.426 261 F HA 0.322 4.849 4.527 0.000 0.000 0.309 261 F C 1.025 176.738 175.800 -0.145 0.000 1.246 261 F CA -0.121 57.702 58.000 -0.295 0.000 1.229 261 F CB 0.420 39.011 39.000 -0.683 0.000 1.255 261 F HN -0.274 nan 8.300 nan 0.000 0.558 262 K N 1.986 122.484 120.400 0.163 0.000 2.589 262 K HA 0.110 4.430 4.320 0.000 0.000 0.298 262 K C -1.042 175.579 176.600 0.036 0.000 1.136 262 K CA -0.500 55.832 56.287 0.076 0.000 1.020 262 K CB 1.290 33.827 32.500 0.062 0.000 1.345 262 K HN 0.839 nan 8.250 nan 0.000 0.478 263 R N 2.207 122.711 120.500 0.006 0.000 2.615 263 R HA 0.182 4.522 4.340 0.000 0.000 0.270 263 R C -0.975 175.329 176.300 0.007 0.000 1.081 263 R CA 0.248 56.340 56.100 -0.013 0.000 1.154 263 R CB 0.698 30.990 30.300 -0.014 0.000 1.063 263 R HN 0.636 nan 8.270 nan 0.000 0.519 264 D N 1.819 122.221 120.400 0.004 0.000 2.688 264 D HA 0.287 4.927 4.640 0.000 0.000 0.210 264 D C 0.111 176.417 176.300 0.010 0.000 1.333 264 D CA 0.760 54.767 54.000 0.011 0.000 0.920 264 D CB 1.091 41.900 40.800 0.015 0.000 1.554 264 D HN 0.792 nan 8.370 nan 0.000 0.579 265 G N 4.103 112.910 108.800 0.013 0.000 2.582 265 G HA2 -0.322 3.638 3.960 0.000 0.000 0.288 265 G HA3 -0.322 3.638 3.960 0.000 0.000 0.288 265 G C 0.610 175.519 174.900 0.016 0.000 1.247 265 G CA 0.513 45.622 45.100 0.014 0.000 0.972 265 G HN 0.594 nan 8.290 nan 0.000 0.557 266 D N 1.523 121.933 120.400 0.017 0.000 2.347 266 D HA 0.101 4.741 4.640 0.000 0.000 0.213 266 D C 0.575 176.879 176.300 0.007 0.000 0.985 266 D CA 0.716 54.727 54.000 0.019 0.000 0.879 266 D CB -0.064 40.750 40.800 0.023 0.000 0.919 266 D HN 0.357 nan 8.370 nan 0.000 0.526 267 D N 0.371 120.772 120.400 0.002 0.000 2.377 267 D HA 0.279 4.919 4.640 0.000 0.000 0.245 267 D C 0.309 176.586 176.300 -0.039 0.000 1.196 267 D CA 0.022 54.017 54.000 -0.008 0.000 0.962 267 D CB 1.425 42.230 40.800 0.009 0.000 1.127 267 D HN -0.070 nan 8.370 nan 0.000 0.471 268 L N 1.768 122.960 121.223 -0.052 0.000 2.446 268 L HA 0.280 4.620 4.340 0.000 0.000 0.268 268 L C -0.826 176.071 176.870 0.046 0.000 0.975 268 L CA -0.795 53.986 54.840 -0.098 0.000 0.848 268 L CB 1.394 43.245 42.059 -0.346 0.000 1.225 268 L HN 0.101 nan 8.230 nan 0.000 0.410 269 I N 3.075 123.705 120.570 0.099 0.000 2.472 269 I HA 0.209 4.379 4.170 0.000 0.000 0.290 269 I C -0.542 175.751 176.117 0.294 0.000 1.016 269 I CA -0.334 61.057 61.300 0.152 0.000 1.348 269 I CB 0.951 39.003 38.000 0.086 0.000 1.417 269 I HN 0.428 nan 8.210 nan 0.000 0.521 270 Y N 4.998 125.361 120.300 0.105 0.000 2.344 270 Y HA 0.325 4.875 4.550 0.000 0.000 0.328 270 Y C -0.229 175.649 175.900 -0.037 0.000 1.067 270 Y CA -1.174 56.956 58.100 0.051 0.000 1.247 270 Y CB 0.995 39.500 38.460 0.074 0.000 1.113 270 Y HN 0.662 nan 8.280 nan 0.000 0.465 271 T N 4.288 118.786 114.554 -0.093 0.000 2.814 271 T HA 0.399 4.749 4.350 0.000 0.000 0.297 271 T C -0.577 174.088 174.700 -0.060 0.000 0.956 271 T CA -0.491 61.581 62.100 -0.046 0.000 1.123 271 T CB 1.190 70.016 68.868 -0.069 0.000 0.902 271 T HN 0.567 nan 8.240 nan 0.000 0.528 272 L N 5.986 127.288 121.223 0.131 0.000 2.277 272 L HA 0.470 4.810 4.340 0.000 0.000 0.284 272 L C -2.517 174.411 176.870 0.096 0.000 1.028 272 L CA -2.529 52.435 54.840 0.207 0.000 0.835 272 L CB 1.123 43.373 42.059 0.318 0.000 1.215 272 L HN 0.417 nan 8.230 nan 0.000 0.425 273 P HA 0.179 nan 4.420 nan 0.000 0.276 273 P C -1.257 175.988 177.300 -0.091 0.000 1.243 273 P CA -0.253 62.830 63.100 -0.029 0.000 0.768 273 P CB 1.372 33.048 31.700 -0.040 0.000 0.856 274 L N 2.796 123.952 121.223 -0.111 0.000 2.370 274 L HA 0.371 4.711 4.340 0.000 0.000 0.266 274 L C 0.905 177.705 176.870 -0.118 0.000 1.002 274 L CA -0.649 54.081 54.840 -0.184 0.000 0.818 274 L CB 1.664 43.548 42.059 -0.292 0.000 1.325 274 L HN 0.456 nan 8.230 nan 0.000 0.418 275 S N 0.904 116.549 115.700 -0.091 0.000 2.624 275 S HA 0.174 4.644 4.470 0.000 0.000 0.263 275 S C 1.092 175.678 174.600 -0.022 0.000 1.287 275 S CA -0.187 57.992 58.200 -0.035 0.000 0.990 275 S CB 0.331 63.525 63.200 -0.010 0.000 0.950 275 S HN 0.454 nan 8.310 nan 0.000 0.561 276 F N 1.396 121.247 119.950 -0.164 0.000 2.216 276 F HA 0.015 4.542 4.527 0.000 0.000 0.300 276 F C 2.275 178.003 175.800 -0.120 0.000 1.085 276 F CA 1.709 59.588 58.000 -0.202 0.000 1.326 276 F CB -0.503 38.414 39.000 -0.137 0.000 1.027 276 F HN 0.816 nan 8.300 nan 0.000 0.497 277 K N 0.444 120.792 120.400 -0.087 0.000 2.002 277 K HA -0.202 4.118 4.320 0.000 0.000 0.209 277 K C 2.024 178.541 176.600 -0.138 0.000 1.048 277 K CA 1.929 58.123 56.287 -0.156 0.000 0.930 277 K CB -0.297 32.173 32.500 -0.050 0.000 0.714 277 K HN 0.319 nan 8.250 nan 0.000 0.438 278 E N 0.258 120.419 120.200 -0.065 0.000 2.130 278 E HA -0.216 4.134 4.350 0.000 0.000 0.196 278 E C 2.029 178.613 176.600 -0.027 0.000 0.998 278 E CA 1.394 57.797 56.400 0.006 0.000 0.806 278 E CB -0.137 29.556 29.700 -0.012 0.000 0.738 278 E HN 0.312 nan 8.360 nan 0.000 0.459 279 S N 0.374 115.994 115.700 -0.134 0.000 2.374 279 S HA -0.165 4.305 4.470 0.000 0.000 0.227 279 S C 1.881 176.394 174.600 -0.145 0.000 1.037 279 S CA 1.104 59.211 58.200 -0.156 0.000 1.024 279 S CB -0.038 63.019 63.200 -0.239 0.000 0.861 279 S HN 0.193 nan 8.310 nan 0.000 0.456 280 L N -0.170 120.915 121.223 -0.230 0.000 2.269 280 L HA 0.224 4.564 4.340 0.000 0.000 0.200 280 L C 2.365 179.162 176.870 -0.122 0.000 1.069 280 L CA 0.471 55.193 54.840 -0.198 0.000 0.804 280 L CB -0.291 41.574 42.059 -0.323 0.000 0.987 280 L HN 0.289 nan 8.230 nan 0.000 0.468 281 L N -0.873 120.285 121.223 -0.108 0.000 2.127 281 L HA 0.253 4.593 4.340 0.000 0.000 0.203 281 L C 1.033 177.866 176.870 -0.062 0.000 1.080 281 L CA 0.724 55.519 54.840 -0.075 0.000 0.768 281 L CB -0.392 41.628 42.059 -0.064 0.000 0.924 281 L HN 0.385 nan 8.230 nan 0.000 0.444 282 G N -0.642 108.142 108.800 -0.026 0.000 2.357 282 G HA2 0.202 4.162 3.960 0.000 0.000 0.289 282 G HA3 0.202 4.162 3.960 0.000 0.000 0.289 282 G C -1.511 173.424 174.900 0.059 0.000 1.302 282 G CA -0.350 44.712 45.100 -0.063 0.000 0.936 282 G HN 0.116 nan 8.290 nan 0.000 0.513 283 F N -2.852 117.050 119.950 -0.079 0.000 3.052 283 F HA 0.898 5.425 4.527 0.000 0.000 0.323 283 F C -0.356 175.423 175.800 -0.035 0.000 1.178 283 F CA -0.688 57.277 58.000 -0.058 0.000 0.892 283 F CB 1.531 40.492 39.000 -0.066 0.000 1.416 283 F HN 1.370 nan 8.300 nan 0.000 0.488 284 S N 0.727 116.551 115.700 0.206 0.000 2.536 284 S HA 0.564 5.034 4.470 0.000 0.000 0.246 284 S C -1.584 173.135 174.600 0.198 0.000 1.077 284 S CA -0.628 57.632 58.200 0.099 0.000 1.091 284 S CB 0.450 63.660 63.200 0.016 0.000 1.148 284 S HN 0.819 nan 8.310 nan 0.000 0.447 285 K N 1.786 122.341 120.400 0.259 0.000 2.372 285 K HA 0.802 5.122 4.320 0.000 0.000 0.251 285 K C -0.839 175.830 176.600 0.116 0.000 1.055 285 K CA -1.107 55.288 56.287 0.180 0.000 0.879 285 K CB 1.977 34.593 32.500 0.194 0.000 1.384 285 K HN 0.503 nan 8.250 nan 0.000 0.465 286 T N 0.358 114.955 114.554 0.072 0.000 2.883 286 T HA 0.671 5.021 4.350 0.000 0.000 0.296 286 T C -1.488 173.215 174.700 0.005 0.000 1.117 286 T CA -0.598 61.520 62.100 0.030 0.000 1.006 286 T CB 1.496 70.376 68.868 0.021 0.000 1.191 286 T HN 0.506 nan 8.240 nan 0.000 0.508 287 I N 0.975 121.521 120.570 -0.040 0.000 2.800 287 I HA 0.397 4.568 4.170 0.000 0.000 0.294 287 I C -1.993 174.080 176.117 -0.073 0.000 1.538 287 I CA -0.527 60.734 61.300 -0.065 0.000 1.010 287 I CB 2.330 40.218 38.000 -0.188 0.000 1.381 287 I HN 0.421 nan 8.210 nan 0.000 0.462 288 Q N 3.425 123.210 119.800 -0.025 0.000 2.295 288 Q HA 0.493 4.833 4.340 0.000 0.000 0.259 288 Q C -0.362 175.667 176.000 0.049 0.000 0.976 288 Q CA -0.047 55.761 55.803 0.007 0.000 0.923 288 Q CB 0.893 29.654 28.738 0.039 0.000 1.185 288 Q HN 0.709 nan 8.270 nan 0.000 0.410 289 T N -0.531 114.035 114.554 0.019 0.000 2.898 289 T HA 0.130 4.480 4.350 0.000 0.000 0.301 289 T C 1.297 176.027 174.700 0.051 0.000 1.049 289 T CA -0.660 61.467 62.100 0.044 0.000 1.095 289 T CB 0.563 69.394 68.868 -0.062 0.000 0.976 289 T HN 0.585 nan 8.240 nan 0.000 0.539 290 I N 1.302 121.840 120.570 -0.053 0.000 2.381 290 I HA -0.203 3.967 4.170 0.000 0.000 0.255 290 I C 1.401 177.230 176.117 -0.480 0.000 1.140 290 I CA 1.775 62.879 61.300 -0.326 0.000 1.404 290 I CB -0.551 36.970 38.000 -0.800 0.000 1.075 290 I HN 0.768 nan 8.210 nan 0.000 0.433 291 D N 0.456 120.651 120.400 -0.341 0.000 2.144 291 D HA 0.070 4.710 4.640 0.000 0.000 0.200 291 D C 1.763 178.043 176.300 -0.034 0.000 0.978 291 D CA 1.412 55.324 54.000 -0.147 0.000 0.833 291 D CB -0.304 40.504 40.800 0.014 0.000 0.961 291 D HN 0.451 nan 8.370 nan 0.000 0.470 292 G N -0.564 108.219 108.800 -0.029 0.000 2.151 292 G HA2 -0.197 3.763 3.960 0.000 0.000 0.140 292 G HA3 -0.197 3.763 3.960 0.000 0.000 0.140 292 G C -0.023 174.882 174.900 0.010 0.000 1.020 292 G CA -0.682 44.424 45.100 0.009 0.000 0.688 292 G HN 0.147 nan 8.290 nan 0.000 0.500 293 R N 0.332 120.831 120.500 -0.003 0.000 2.486 293 R HA 0.568 4.908 4.340 0.000 0.000 0.286 293 R C -0.214 176.075 176.300 -0.018 0.000 0.999 293 R CA -0.131 55.965 56.100 -0.007 0.000 0.993 293 R CB 1.418 31.711 30.300 -0.011 0.000 1.084 293 R HN 0.133 nan 8.270 nan 0.000 0.487 294 T N 3.542 118.087 114.554 -0.015 0.000 2.747 294 T HA 0.242 4.592 4.350 0.000 0.000 0.301 294 T C -0.648 174.030 174.700 -0.036 0.000 0.952 294 T CA -0.648 61.439 62.100 -0.022 0.000 0.983 294 T CB -0.020 68.843 68.868 -0.008 0.000 0.930 294 T HN 0.249 nan 8.240 nan 0.000 0.494 295 L N 9.446 130.628 121.223 -0.068 0.000 2.262 295 L HA 0.627 4.967 4.340 0.000 0.000 0.288 295 L C -2.391 174.440 176.870 -0.065 0.000 1.035 295 L CA -2.230 52.555 54.840 -0.092 0.000 0.820 295 L CB 1.126 43.070 42.059 -0.192 0.000 1.204 295 L HN 0.385 nan 8.230 nan 0.000 0.424 296 P HA 0.194 nan 4.420 nan 0.000 0.271 296 P C -1.335 175.997 177.300 0.053 0.000 1.216 296 P CA -0.054 63.057 63.100 0.019 0.000 0.771 296 P CB 1.015 32.728 31.700 0.022 0.000 0.864 297 L N 2.495 123.776 121.223 0.098 0.000 2.404 297 L HA 0.431 4.771 4.340 0.000 0.000 0.272 297 L C -0.338 176.623 176.870 0.152 0.000 0.980 297 L CA -0.240 54.714 54.840 0.189 0.000 0.836 297 L CB 1.915 44.146 42.059 0.287 0.000 1.238 297 L HN 0.342 nan 8.230 nan 0.000 0.408 298 S N 2.884 118.567 115.700 -0.029 0.000 2.652 298 S HA 0.566 5.036 4.470 0.000 0.000 0.273 298 S C -0.766 173.574 174.600 -0.434 0.000 1.172 298 S CA -0.933 57.082 58.200 -0.309 0.000 1.009 298 S CB 1.985 65.096 63.200 -0.148 0.000 1.094 298 S HN 0.562 nan 8.310 nan 0.000 0.471 299 R N 0.556 120.541 120.500 -0.859 0.000 2.939 299 R HA 0.773 5.113 4.340 0.000 0.000 0.254 299 R C -0.417 175.615 176.300 -0.446 0.000 1.123 299 R CA -0.877 54.899 56.100 -0.540 0.000 1.020 299 R CB 1.568 31.605 30.300 -0.439 0.000 1.206 299 R HN 0.362 nan 8.270 nan 0.000 0.491 300 V N 0.962 120.726 119.914 -0.250 0.000 3.261 300 V HA 0.189 4.309 4.120 0.000 0.000 0.330 300 V C -1.201 174.826 176.094 -0.112 0.000 1.461 300 V CA 0.221 62.420 62.300 -0.169 0.000 1.127 300 V CB 0.595 32.342 31.823 -0.126 0.000 1.044 300 V HN 0.534 nan 8.190 nan 0.000 0.499 301 Q N 1.956 121.693 119.800 -0.105 0.000 2.413 301 Q HA 0.523 4.863 4.340 0.000 0.000 0.276 301 Q C -2.557 173.412 176.000 -0.052 0.000 1.099 301 Q CA -1.817 53.948 55.803 -0.064 0.000 0.814 301 Q CB 2.268 30.978 28.738 -0.046 0.000 1.379 301 Q HN 0.181 nan 8.270 nan 0.000 0.436 302 P HA 0.112 nan 4.420 nan 0.000 0.278 302 P C -0.630 176.669 177.300 -0.002 0.000 1.270 302 P CA -0.184 62.899 63.100 -0.028 0.000 0.800 302 P CB 0.732 32.417 31.700 -0.024 0.000 1.142 303 V N -0.871 119.056 119.914 0.021 0.000 2.891 303 V HA 0.195 4.315 4.120 0.000 0.000 0.304 303 V C -0.789 175.377 176.094 0.120 0.000 1.171 303 V CA -0.678 61.658 62.300 0.059 0.000 0.943 303 V CB 2.071 33.900 31.823 0.010 0.000 1.037 303 V HN 0.427 nan 8.190 nan 0.000 0.427 304 Q N 5.904 125.787 119.800 0.139 0.000 2.421 304 Q HA 0.360 4.700 4.340 0.000 0.000 0.255 304 Q C -1.762 174.363 176.000 0.209 0.000 1.013 304 Q CA -0.961 54.936 55.803 0.157 0.000 0.895 304 Q CB 1.146 29.955 28.738 0.118 0.000 1.271 304 Q HN 0.542 nan 8.270 nan 0.000 0.460 305 P HA -0.206 nan 4.420 nan 0.000 0.216 305 P C -0.173 177.252 177.300 0.208 0.000 1.167 305 P CA 1.897 65.146 63.100 0.249 0.000 0.914 305 P CB 0.197 31.980 31.700 0.138 0.000 0.793 306 S N -1.817 113.972 115.700 0.149 0.000 2.481 306 S HA 0.194 4.664 4.470 0.000 0.000 0.243 306 S C 0.278 174.952 174.600 0.124 0.000 1.152 306 S CA -0.642 57.631 58.200 0.121 0.000 1.168 306 S CB -0.701 62.546 63.200 0.078 0.000 0.835 306 S HN 0.109 nan 8.310 nan 0.000 0.474 307 Q N 2.429 122.346 119.800 0.195 0.000 2.304 307 Q HA 0.373 4.713 4.340 0.000 0.000 0.260 307 Q C -0.265 175.844 176.000 0.181 0.000 0.965 307 Q CA -0.007 55.924 55.803 0.213 0.000 0.898 307 Q CB 0.664 29.570 28.738 0.279 0.000 1.196 307 Q HN 0.584 nan 8.270 nan 0.000 0.402 308 T N -0.211 114.396 114.554 0.088 0.000 2.916 308 T HA 0.629 4.979 4.350 0.000 0.000 0.292 308 T C -0.618 174.099 174.700 0.028 0.000 1.055 308 T CA -0.889 61.193 62.100 -0.030 0.000 1.009 308 T CB 1.825 70.677 68.868 -0.027 0.000 1.118 308 T HN 0.351 nan 8.240 nan 0.000 0.497 309 S N 1.671 117.366 115.700 -0.009 0.000 2.640 309 S HA 0.586 5.056 4.470 0.000 0.000 0.320 309 S C -0.134 174.478 174.600 0.019 0.000 1.097 309 S CA -0.796 57.414 58.200 0.017 0.000 1.092 309 S CB 1.083 64.363 63.200 0.134 0.000 0.988 309 S HN 1.052 nan 8.310 nan 0.000 0.470 310 T N 2.478 116.998 114.554 -0.057 0.000 2.771 310 T HA 0.586 4.936 4.350 0.000 0.000 0.281 310 T C -1.018 173.648 174.700 -0.056 0.000 0.982 310 T CA -0.461 61.656 62.100 0.027 0.000 0.978 310 T CB 0.114 68.996 68.868 0.023 0.000 0.930 310 T HN 0.448 nan 8.240 nan 0.000 0.447 311 Y N 4.701 125.003 120.300 0.002 0.000 2.353 311 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 311 Y C -2.114 173.787 175.900 0.002 0.000 0.972 311 Y CA -2.641 55.461 58.100 0.003 0.000 1.157 311 Y CB 1.307 39.766 38.460 -0.001 0.000 1.157 311 Y HN 0.529 nan 8.280 nan 0.000 0.495 312 P HA 0.019 nan 4.420 nan 0.000 0.269 312 P C 0.425 177.773 177.300 0.079 0.000 1.209 312 P CA 0.508 63.651 63.100 0.072 0.000 0.776 312 P CB 0.658 32.383 31.700 0.042 0.000 0.876 313 G N 2.096 110.930 108.800 0.057 0.000 2.412 313 G HA2 -0.256 3.704 3.960 0.000 0.000 0.297 313 G HA3 -0.256 3.704 3.960 0.000 0.000 0.297 313 G C 0.429 175.362 174.900 0.055 0.000 0.965 313 G CA 0.042 45.172 45.100 0.051 0.000 1.134 313 G HN 0.541 nan 8.290 nan 0.000 0.511 314 Q N -1.394 118.435 119.800 0.047 0.000 2.073 314 Q HA 0.232 4.572 4.340 0.000 0.000 0.215 314 Q C 1.362 177.340 176.000 -0.036 0.000 0.776 314 Q CA 0.593 56.404 55.803 0.014 0.000 1.008 314 Q CB 1.040 29.785 28.738 0.011 0.000 1.196 314 Q HN 0.639 nan 8.270 nan 0.000 0.458 315 G N 0.028 108.820 108.800 -0.013 0.000 2.782 315 G HA2 0.485 4.445 3.960 0.000 0.000 0.201 315 G HA3 0.485 4.445 3.960 0.000 0.000 0.201 315 G C 0.173 175.079 174.900 0.010 0.000 1.374 315 G CA -0.439 44.624 45.100 -0.061 0.000 1.039 315 G HN -0.042 nan 8.290 nan 0.000 0.576 316 M N 2.162 121.772 119.600 0.016 0.000 2.242 316 M HA 0.246 4.726 4.480 0.000 0.000 0.344 316 M C -2.037 174.318 176.300 0.092 0.000 1.140 316 M CA -1.839 53.531 55.300 0.117 0.000 1.160 316 M CB 0.880 33.523 32.600 0.070 0.000 1.491 316 M HN 0.253 nan 8.290 nan 0.000 0.459 317 P HA 0.114 nan 4.420 nan 0.000 0.274 317 P C -0.557 176.751 177.300 0.013 0.000 1.237 317 P CA -0.207 62.897 63.100 0.007 0.000 0.793 317 P CB 0.100 31.747 31.700 -0.089 0.000 0.977 318 T N -1.616 112.942 114.554 0.007 0.000 2.771 318 T HA 0.292 4.642 4.350 0.000 0.000 0.291 318 T C -2.005 172.707 174.700 0.020 0.000 0.954 318 T CA -2.015 60.096 62.100 0.018 0.000 1.045 318 T CB 0.570 69.447 68.868 0.015 0.000 0.917 318 T HN 0.148 nan 8.240 nan 0.000 0.484 319 P HA -0.228 nan 4.420 nan 0.000 0.215 319 P C 1.852 179.178 177.300 0.043 0.000 1.157 319 P CA 1.016 64.157 63.100 0.068 0.000 0.874 319 P CB 0.058 31.818 31.700 0.101 0.000 0.790 320 K N 0.167 120.586 120.400 0.032 0.000 2.163 320 K HA -0.216 4.105 4.320 0.000 0.000 0.210 320 K C 0.314 176.921 176.600 0.012 0.000 1.048 320 K CA 1.977 58.276 56.287 0.021 0.000 0.928 320 K CB -0.671 31.838 32.500 0.015 0.000 0.716 320 K HN 0.292 nan 8.250 nan 0.000 0.459 321 N N -1.215 117.487 118.700 0.004 0.000 4.383 321 N HA 0.042 4.782 4.740 0.000 0.000 0.183 321 N C -2.811 172.685 175.510 -0.023 0.000 1.040 321 N CA -0.703 52.341 53.050 -0.010 0.000 1.126 321 N CB 1.343 39.825 38.487 -0.008 0.000 1.593 321 N HN -0.178 nan 8.380 nan 0.000 0.856 322 P HA 0.044 nan 4.420 nan 0.000 0.251 322 P C 0.301 177.563 177.300 -0.064 0.000 1.251 322 P CA 0.425 63.479 63.100 -0.076 0.000 0.763 322 P CB 0.027 31.653 31.700 -0.124 0.000 1.067 323 S N -1.121 114.555 115.700 -0.039 0.000 2.556 323 S HA 0.123 4.593 4.470 0.000 0.000 0.216 323 S C 0.588 175.180 174.600 -0.013 0.000 0.970 323 S CA 0.085 58.269 58.200 -0.027 0.000 0.912 323 S CB -0.004 63.184 63.200 -0.021 0.000 0.790 323 S HN 0.182 nan 8.310 nan 0.000 0.504 324 Q N 1.489 121.283 119.800 -0.010 0.000 2.263 324 Q HA 0.379 4.719 4.340 0.000 0.000 0.262 324 Q C -0.640 175.364 176.000 0.006 0.000 0.984 324 Q CA -0.236 55.568 55.803 0.002 0.000 0.813 324 Q CB 2.325 31.065 28.738 0.003 0.000 1.299 324 Q HN 0.520 nan 8.270 nan 0.000 0.428 325 R N -0.539 119.971 120.500 0.017 0.000 2.930 325 R HA 0.880 5.220 4.340 0.000 0.000 0.257 325 R C 0.327 176.645 176.300 0.030 0.000 1.107 325 R CA -0.850 55.266 56.100 0.027 0.000 0.999 325 R CB 0.532 30.860 30.300 0.046 0.000 1.209 325 R HN 0.467 nan 8.270 nan 0.000 0.486 326 G N -0.241 108.578 108.800 0.031 0.000 2.553 326 G HA2 0.190 4.150 3.960 0.000 0.000 0.278 326 G HA3 0.190 4.150 3.960 0.000 0.000 0.278 326 G C -0.755 174.162 174.900 0.027 0.000 1.349 326 G CA -1.020 44.095 45.100 0.025 0.000 1.037 326 G HN 0.650 nan 8.290 nan 0.000 0.508 327 N N -1.531 117.185 118.700 0.027 0.000 2.485 327 N HA 0.462 5.202 4.740 0.000 0.000 0.280 327 N C -1.148 174.380 175.510 0.030 0.000 1.205 327 N CA -0.725 52.350 53.050 0.043 0.000 0.959 327 N CB 1.873 40.393 38.487 0.054 0.000 1.206 327 N HN 0.312 nan 8.380 nan 0.000 0.545 328 L N 1.490 122.751 121.223 0.063 0.000 2.305 328 L HA 0.556 4.897 4.340 0.000 0.000 0.284 328 L C -1.504 175.445 176.870 0.131 0.000 1.013 328 L CA -0.473 54.398 54.840 0.052 0.000 0.819 328 L CB 0.697 42.753 42.059 -0.005 0.000 1.227 328 L HN 0.382 nan 8.230 nan 0.000 0.417 329 I N 5.583 126.219 120.570 0.109 0.000 2.359 329 I HA 0.444 4.614 4.170 0.000 0.000 0.294 329 I C -0.366 175.815 176.117 0.107 0.000 0.987 329 I CA -0.380 60.983 61.300 0.105 0.000 1.225 329 I CB 1.928 39.966 38.000 0.063 0.000 1.366 329 I HN 0.314 nan 8.210 nan 0.000 0.466 330 V N 6.526 126.476 119.914 0.060 0.000 2.334 330 V HA 0.377 4.497 4.120 0.000 0.000 0.281 330 V C 0.162 176.096 176.094 -0.267 0.000 1.016 330 V CA -0.829 61.450 62.300 -0.035 0.000 0.832 330 V CB 1.106 32.908 31.823 -0.034 0.000 0.999 330 V HN 0.609 nan 8.190 nan 0.000 0.439 331 K N 3.376 123.666 120.400 -0.183 0.000 2.098 331 K HA 0.546 4.866 4.320 0.000 0.000 0.258 331 K C -1.585 174.832 176.600 -0.305 0.000 0.973 331 K CA -0.685 55.467 56.287 -0.225 0.000 0.898 331 K CB 1.192 33.666 32.500 -0.043 0.000 1.057 331 K HN 0.528 nan 8.250 nan 0.000 0.447 332 Y N 2.270 122.619 120.300 0.082 0.000 2.402 332 Y HA 0.218 4.768 4.550 0.000 0.000 0.332 332 Y C 0.138 176.059 175.900 0.036 0.000 0.960 332 Y CA -0.893 57.230 58.100 0.040 0.000 1.228 332 Y CB 1.168 39.650 38.460 0.036 0.000 1.120 332 Y HN 0.183 nan 8.280 nan 0.000 0.491 333 K N 4.414 124.900 120.400 0.144 0.000 2.244 333 K HA 0.282 4.602 4.320 0.000 0.000 0.263 333 K C -0.942 175.699 176.600 0.068 0.000 1.103 333 K CA -0.302 56.044 56.287 0.098 0.000 0.966 333 K CB 0.555 33.082 32.500 0.046 0.000 1.429 333 K HN 0.568 nan 8.250 nan 0.000 0.434 334 V N 3.766 123.728 119.914 0.080 0.000 2.432 334 V HA 0.137 4.257 4.120 0.000 0.000 0.275 334 V C -0.313 175.720 176.094 -0.102 0.000 1.043 334 V CA -0.612 61.649 62.300 -0.065 0.000 0.925 334 V CB 1.129 32.836 31.823 -0.195 0.000 0.985 334 V HN 0.618 nan 8.190 nan 0.000 0.466 335 D N 6.506 126.842 120.400 -0.105 0.000 2.398 335 D HA 0.134 4.774 4.640 0.000 0.000 0.250 335 D C -0.496 175.728 176.300 -0.126 0.000 1.287 335 D CA 0.243 54.210 54.000 -0.056 0.000 0.992 335 D CB -0.406 40.374 40.800 -0.034 0.000 1.071 335 D HN 0.566 nan 8.370 nan 0.000 0.514 336 Y N 2.826 123.112 120.300 -0.024 0.000 2.336 336 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 336 Y C -1.224 174.503 175.900 -0.288 0.000 1.211 336 Y CA -1.990 55.998 58.100 -0.185 0.000 1.346 336 Y CB 0.038 38.424 38.460 -0.123 0.000 1.271 336 Y HN 0.346 nan 8.280 nan 0.000 0.538 337 P HA -0.089 nan 4.420 nan 0.000 0.264 337 P C 0.104 177.320 177.300 -0.140 0.000 1.179 337 P CA 0.477 63.394 63.100 -0.305 0.000 0.763 337 P CB 0.628 32.046 31.700 -0.469 0.000 0.806 338 I N 0.963 121.478 120.570 -0.092 0.000 3.790 338 I HA 0.072 4.242 4.170 0.000 0.000 0.305 338 I C 0.038 176.126 176.117 -0.048 0.000 1.253 338 I CA 0.809 62.077 61.300 -0.054 0.000 1.355 338 I CB 0.398 38.377 38.000 -0.036 0.000 1.137 338 I HN 0.429 nan 8.210 nan 0.000 0.435 339 S N -0.475 115.194 115.700 -0.052 0.000 2.543 339 S HA 0.597 5.067 4.470 0.000 0.000 0.274 339 S C -1.125 173.454 174.600 -0.035 0.000 1.149 339 S CA -0.874 57.305 58.200 -0.036 0.000 0.866 339 S CB 1.015 64.201 63.200 -0.023 0.000 1.111 339 S HN -0.001 nan 8.310 nan 0.000 0.457 340 L N 2.503 123.713 121.223 -0.022 0.000 2.330 340 L HA 0.595 4.936 4.340 0.000 0.000 0.271 340 L C 0.286 177.157 176.870 0.001 0.000 1.013 340 L CA -0.962 53.873 54.840 -0.009 0.000 0.816 340 L CB 1.643 43.702 42.059 0.000 0.000 1.287 340 L HN 0.956 nan 8.230 nan 0.000 0.435 341 N N -0.642 118.064 118.700 0.009 0.000 2.413 341 N HA 0.094 4.834 4.740 0.000 0.000 0.266 341 N C 0.318 175.835 175.510 0.013 0.000 1.238 341 N CA -0.479 52.577 53.050 0.010 0.000 0.972 341 N CB 0.520 39.014 38.487 0.013 0.000 1.210 341 N HN 0.498 nan 8.380 nan 0.000 0.547 342 D N -0.253 120.153 120.400 0.011 0.000 2.106 342 D HA -0.243 4.397 4.640 0.000 0.000 0.191 342 D C 1.585 177.894 176.300 0.015 0.000 0.997 342 D CA 2.258 56.265 54.000 0.011 0.000 0.834 342 D CB -0.725 40.081 40.800 0.009 0.000 0.956 342 D HN 0.685 nan 8.370 nan 0.000 0.448 343 A N 0.625 123.455 122.820 0.017 0.000 1.929 343 A HA -0.183 4.137 4.320 0.000 0.000 0.216 343 A C 2.244 179.844 177.584 0.026 0.000 1.176 343 A CA 1.381 53.430 52.037 0.019 0.000 0.628 343 A CB -0.592 18.419 19.000 0.018 0.000 0.816 343 A HN 0.113 nan 8.150 nan 0.000 0.444 344 Q N 0.024 119.843 119.800 0.032 0.000 1.956 344 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 344 Q C 1.148 177.174 176.000 0.044 0.000 0.998 344 Q CA 1.699 57.530 55.803 0.046 0.000 0.855 344 Q CB -0.189 28.578 28.738 0.049 0.000 0.928 344 Q HN 0.532 nan 8.270 nan 0.000 0.418 345 K N 0.644 121.064 120.400 0.033 0.000 2.062 345 K HA -0.095 4.225 4.320 0.000 0.000 0.251 345 K C 0.193 176.808 176.600 0.025 0.000 1.113 345 K CA 0.466 56.770 56.287 0.028 0.000 1.096 345 K CB -0.048 32.463 32.500 0.018 0.000 1.099 345 K HN 0.219 nan 8.250 nan 0.000 0.350 346 R N 1.273 121.790 120.500 0.030 0.000 2.050 346 R HA -0.116 4.224 4.340 0.000 0.000 0.028 346 R C 0.959 177.275 176.300 0.027 0.000 0.823 346 R CA 0.641 56.755 56.100 0.024 0.000 3.466 346 R CB -1.404 28.908 30.300 0.020 0.000 0.738 346 R HN 0.397 nan 8.270 nan 0.000 0.575 347 A N 1.356 124.194 122.820 0.029 0.000 2.234 347 A HA -0.025 4.295 4.320 0.000 0.000 0.216 347 A C 1.412 179.017 177.584 0.035 0.000 1.167 347 A CA 1.164 53.218 52.037 0.029 0.000 0.698 347 A CB -0.457 18.561 19.000 0.030 0.000 0.779 347 A HN 0.282 nan 8.150 nan 0.000 0.475 348 I N 0.499 121.096 120.570 0.045 0.000 3.600 348 I HA 0.100 4.270 4.170 0.000 0.000 0.300 348 I C -0.412 175.731 176.117 0.042 0.000 1.284 348 I CA -0.030 61.303 61.300 0.056 0.000 1.259 348 I CB -0.980 37.062 38.000 0.069 0.000 1.081 348 I HN 0.216 nan 8.210 nan 0.000 0.465 349 D N 0.000 120.418 120.400 0.031 0.000 6.856 349 D HA 0.000 4.640 4.640 0.000 0.000 0.175 349 D CA 0.000 54.014 54.000 0.023 0.000 0.868 349 D CB 0.000 40.812 40.800 0.019 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683