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 3bzp_1_A DATA FIRST_RESID 246 DATA SEQUENCE SGSLANNIKK STVIVKAPTH IAICLYYKLG ETPLPLVIET GKDAKALQII DATA SEQUENCE KLAELYDIPV IEDIPLARSL YKNIHKGQYI TEDFFEPVAQ LIRIAIDLDY 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 246 S HA 0.000 nan 4.470 nan 0.000 0.327 246 S C 0.000 174.599 174.600 -0.002 0.000 1.055 246 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 246 S CB 0.000 63.200 63.200 0.001 0.000 0.593 247 G N 0.967 109.769 108.800 0.002 0.000 2.201 247 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.212 247 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.212 247 G C 1.124 176.021 174.900 -0.005 0.000 0.994 247 G CA 1.048 46.152 45.100 0.006 0.000 0.644 247 G HN 1.508 nan 8.290 nan 0.000 0.508 248 S N 0.018 115.710 115.700 -0.014 0.000 2.382 248 S HA 0.007 4.475 4.470 -0.003 0.000 0.228 248 S C 2.289 176.873 174.600 -0.027 0.000 1.027 248 S CA 1.774 59.957 58.200 -0.029 0.000 0.991 248 S CB -0.204 62.978 63.200 -0.030 0.000 0.823 248 S HN 1.161 nan 8.310 nan 0.000 0.469 249 L N 2.360 123.579 121.223 -0.007 0.000 1.994 249 L HA 0.152 4.490 4.340 -0.003 0.000 0.208 249 L C 2.716 179.600 176.870 0.024 0.000 1.071 249 L CA 1.934 56.778 54.840 0.005 0.000 0.745 249 L CB -1.399 40.670 42.059 0.017 0.000 0.892 249 L HN 0.331 nan 8.230 nan 0.000 0.431 250 A N -0.333 122.519 122.820 0.052 0.000 1.902 250 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 250 A C 2.087 179.668 177.584 -0.005 0.000 1.181 250 A CA 1.907 54.020 52.037 0.127 0.000 0.623 250 A CB -0.861 18.248 19.000 0.181 0.000 0.818 250 A HN 0.645 nan 8.150 nan 0.000 0.443 251 N N 0.590 119.252 118.700 -0.063 0.000 2.188 251 N HA -0.124 4.614 4.740 -0.003 0.000 0.184 251 N C 1.372 176.783 175.510 -0.164 0.000 1.018 251 N CA 1.306 54.268 53.050 -0.146 0.000 0.858 251 N CB -0.546 37.874 38.487 -0.111 0.000 0.989 251 N HN 0.460 nan 8.380 nan 0.000 0.426 252 N N 1.201 119.832 118.700 -0.116 0.000 2.084 252 N HA -0.059 4.679 4.740 -0.003 0.000 0.190 252 N C 1.683 177.134 175.510 -0.098 0.000 1.030 252 N CA 0.606 53.579 53.050 -0.128 0.000 0.849 252 N CB -0.280 38.154 38.487 -0.088 0.000 1.012 252 N HN 0.175 nan 8.380 nan 0.000 0.423 253 I N 1.468 122.019 120.570 -0.033 0.000 2.226 253 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 253 I C 2.231 178.334 176.117 -0.023 0.000 1.100 253 I CA 0.980 62.302 61.300 0.036 0.000 1.374 253 I CB -1.095 36.997 38.000 0.153 0.000 1.057 253 I HN 0.218 nan 8.210 nan 0.000 0.413 254 K N 1.954 122.201 120.400 -0.254 0.000 2.103 254 K HA -0.208 4.109 4.320 -0.003 0.000 0.207 254 K C 1.925 178.394 176.600 -0.219 0.000 1.048 254 K CA 1.725 57.705 56.287 -0.512 0.000 0.930 254 K CB 0.009 31.912 32.500 -0.995 0.000 0.716 254 K HN 0.447 nan 8.250 nan 0.000 0.444 255 K N 0.399 120.695 120.400 -0.173 0.000 2.404 255 K HA 0.042 4.360 4.320 -0.003 0.000 0.194 255 K C 0.239 176.862 176.600 0.038 0.000 1.023 255 K CA 0.130 56.360 56.287 -0.095 0.000 1.094 255 K CB 0.329 32.708 32.500 -0.201 0.000 0.841 255 K HN 0.040 nan 8.250 nan 0.000 0.523 256 S N -0.006 115.721 115.700 0.046 0.000 2.603 256 S HA 0.115 4.582 4.470 -0.003 0.000 0.268 256 S C 0.740 175.451 174.600 0.185 0.000 1.317 256 S CA -0.462 57.841 58.200 0.172 0.000 1.012 256 S CB 1.488 64.752 63.200 0.106 0.000 0.926 256 S HN 0.153 nan 8.310 nan 0.000 0.539 257 T N 0.473 115.155 114.554 0.212 0.000 2.901 257 T HA 0.228 4.576 4.350 -0.003 0.000 0.252 257 T C 0.494 175.256 174.700 0.103 0.000 1.035 257 T CA 0.745 62.931 62.100 0.143 0.000 1.142 257 T CB -0.100 68.844 68.868 0.127 0.000 0.869 257 T HN 0.680 nan 8.240 nan 0.000 0.442 258 V N 0.320 120.294 119.914 0.101 0.000 3.077 258 V HA 0.529 4.647 4.120 -0.003 0.000 0.299 258 V C -2.079 174.059 176.094 0.072 0.000 1.276 258 V CA -1.185 61.161 62.300 0.076 0.000 0.993 258 V CB 2.243 34.104 31.823 0.063 0.000 1.076 258 V HN 0.270 nan 8.190 nan 0.000 0.434 259 I N 5.037 125.644 120.570 0.060 0.000 2.433 259 I HA 0.589 4.757 4.170 -0.003 0.000 0.292 259 I C -0.630 175.514 176.117 0.045 0.000 1.001 259 I CA -0.936 60.396 61.300 0.053 0.000 1.119 259 I CB 1.951 39.982 38.000 0.052 0.000 1.289 259 I HN 0.435 nan 8.210 nan 0.000 0.438 260 V N 7.599 127.538 119.914 0.042 0.000 2.459 260 V HA 0.592 4.710 4.120 -0.003 0.000 0.295 260 V C -0.678 175.437 176.094 0.034 0.000 1.029 260 V CA -0.266 62.057 62.300 0.039 0.000 0.874 260 V CB 1.727 33.575 31.823 0.043 0.000 0.985 260 V HN 0.852 nan 8.190 nan 0.000 0.438 261 K N 5.370 125.789 120.400 0.031 0.000 2.435 261 K HA 0.907 5.225 4.320 -0.003 0.000 0.251 261 K C -1.083 175.535 176.600 0.029 0.000 0.954 261 K CA -0.761 55.540 56.287 0.024 0.000 0.820 261 K CB 2.383 34.895 32.500 0.021 0.000 1.292 261 K HN 0.739 nan 8.250 nan 0.000 0.436 262 A N 2.932 125.769 122.820 0.028 0.000 2.256 262 A HA 0.446 4.764 4.320 -0.003 0.000 0.317 262 A C -2.473 175.147 177.584 0.060 0.000 1.318 262 A CA -1.964 50.105 52.037 0.053 0.000 0.894 262 A CB 0.168 19.219 19.000 0.084 0.000 1.165 262 A HN 0.533 nan 8.150 nan 0.000 0.525 263 P HA 0.030 nan 4.420 nan 0.000 0.261 263 P C 0.799 178.126 177.300 0.046 0.000 1.173 263 P CA 1.337 64.457 63.100 0.034 0.000 0.760 263 P CB 0.484 32.196 31.700 0.020 0.000 0.783 264 T N 0.206 114.783 114.554 0.039 0.000 6.885 264 T HA -0.278 4.070 4.350 -0.003 0.000 0.286 264 T C 0.772 175.528 174.700 0.093 0.000 2.119 264 T CA 2.136 64.261 62.100 0.042 0.000 3.358 264 T CB -1.568 67.312 68.868 0.020 0.000 1.764 264 T HN 0.753 nan 8.240 nan 0.000 1.202 265 H N -0.963 118.076 119.070 -0.053 0.000 2.312 265 H HA 0.594 5.146 4.556 -0.005 0.000 0.215 265 H C 0.219 175.468 175.328 -0.132 0.000 0.870 265 H CA 0.882 56.881 56.048 -0.083 0.000 0.982 265 H CB 0.745 30.461 29.762 -0.075 0.000 1.330 265 H HN 0.502 nan 8.280 nan 0.000 0.399 266 I N 1.045 121.505 120.570 -0.183 0.000 2.656 266 I HA 0.608 4.776 4.170 -0.003 0.000 0.292 266 I C -1.221 174.835 176.117 -0.102 0.000 1.144 266 I CA -1.077 60.050 61.300 -0.288 0.000 1.038 266 I CB 2.372 40.163 38.000 -0.349 0.000 1.244 266 I HN 0.255 nan 8.210 nan 0.000 0.420 267 A N 7.154 129.936 122.820 -0.063 0.000 2.359 267 A HA 0.830 5.148 4.320 -0.003 0.000 0.303 267 A C -1.153 176.458 177.584 0.044 0.000 1.066 267 A CA -0.427 51.612 52.037 0.002 0.000 0.730 267 A CB 1.253 20.258 19.000 0.008 0.000 1.211 267 A HN 0.487 nan 8.150 nan 0.000 0.439 268 I N 1.663 122.263 120.570 0.050 0.000 2.389 268 I HA 0.296 4.464 4.170 -0.003 0.000 0.288 268 I C -0.578 175.567 176.117 0.047 0.000 0.999 268 I CA -0.512 60.822 61.300 0.056 0.000 1.129 268 I CB 0.947 38.972 38.000 0.042 0.000 1.288 268 I HN 0.584 nan 8.210 nan 0.000 0.444 269 C N 7.460 126.789 119.300 0.048 0.000 2.255 269 C HA 0.581 5.039 4.460 -0.003 0.000 0.326 269 C C 0.492 175.524 174.990 0.071 0.000 1.258 269 C CA -0.642 58.410 59.018 0.057 0.000 1.676 269 C CB -0.029 27.741 27.740 0.050 0.000 2.314 269 C HN 0.533 nan 8.230 nan 0.000 0.509 270 L N 3.362 124.641 121.223 0.093 0.000 2.322 270 L HA 0.521 4.858 4.340 -0.003 0.000 0.279 270 L C -0.556 176.439 176.870 0.209 0.000 1.036 270 L CA -0.519 54.394 54.840 0.122 0.000 0.807 270 L CB 1.066 43.178 42.059 0.088 0.000 1.226 270 L HN 0.661 nan 8.230 nan 0.000 0.433 271 Y N 3.225 123.574 120.300 0.082 0.000 2.373 271 Y HA 0.454 5.002 4.550 -0.003 0.000 0.336 271 Y C -1.655 174.363 175.900 0.196 0.000 0.979 271 Y CA -0.781 57.378 58.100 0.098 0.000 1.080 271 Y CB 1.464 39.954 38.460 0.050 0.000 1.190 271 Y HN 0.510 nan 8.280 nan 0.000 0.446 272 Y N 6.456 126.449 120.300 -0.511 0.000 2.354 272 Y HA 0.467 5.014 4.550 -0.004 0.000 0.330 272 Y C -1.575 173.983 175.900 -0.571 0.000 1.011 272 Y CA -0.951 56.880 58.100 -0.449 0.000 1.099 272 Y CB 1.283 39.636 38.460 -0.179 0.000 1.179 272 Y HN 0.639 nan 8.280 nan 0.000 0.442 273 K N 7.170 126.926 120.400 -1.074 0.000 2.579 273 K HA 0.330 4.648 4.320 -0.003 0.000 0.250 273 K C -1.468 174.675 176.600 -0.763 0.000 0.952 273 K CA -0.713 55.116 56.287 -0.762 0.000 0.857 273 K CB 0.949 33.157 32.500 -0.487 0.000 1.123 273 K HN 0.652 nan 8.250 nan 0.000 0.433 274 L N 3.673 124.491 121.223 -0.674 0.000 2.640 274 L HA -0.028 4.310 4.340 -0.003 0.000 0.280 274 L C 1.396 178.114 176.870 -0.254 0.000 1.229 274 L CA 2.638 57.224 54.840 -0.423 0.000 0.919 274 L CB -0.222 41.710 42.059 -0.211 0.000 1.168 274 L HN 1.143 nan 8.230 nan 0.000 0.496 275 G N 2.869 111.555 108.800 -0.191 0.000 2.205 275 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.261 275 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.261 275 G C 0.910 175.755 174.900 -0.092 0.000 0.980 275 G CA 0.637 45.671 45.100 -0.111 0.000 0.632 275 G HN 0.681 nan 8.290 nan 0.000 0.533 276 E N 0.004 120.128 120.200 -0.127 0.000 2.307 276 E HA 0.138 4.486 4.350 -0.003 0.000 0.192 276 E C 1.138 177.727 176.600 -0.018 0.000 0.967 276 E CA 0.805 57.174 56.400 -0.052 0.000 1.042 276 E CB 0.231 29.916 29.700 -0.025 0.000 1.126 276 E HN 0.538 nan 8.360 nan 0.000 0.484 277 T N 1.164 115.678 114.554 -0.066 0.000 2.749 277 T HA 0.255 4.602 4.350 -0.003 0.000 0.295 277 T C -1.832 172.878 174.700 0.017 0.000 0.936 277 T CA -1.628 60.522 62.100 0.083 0.000 1.060 277 T CB 1.418 70.371 68.868 0.143 0.000 0.904 277 T HN 0.018 nan 8.240 nan 0.000 0.500 278 P HA 0.136 nan 4.420 nan 0.000 0.223 278 P C 0.047 177.301 177.300 -0.077 0.000 1.151 278 P CA 0.457 63.481 63.100 -0.126 0.000 0.787 278 P CB 0.321 31.863 31.700 -0.263 0.000 0.788 279 L N -1.766 119.408 121.223 -0.082 0.000 2.409 279 L HA 0.489 4.827 4.340 -0.003 0.000 0.255 279 L C -2.731 174.315 176.870 0.294 0.000 1.027 279 L CA -3.011 51.825 54.840 -0.007 0.000 0.834 279 L CB 2.411 44.404 42.059 -0.110 0.000 1.426 279 L HN -0.437 nan 8.230 nan 0.000 0.411 280 P HA 0.063 nan 4.420 nan 0.000 0.265 280 P C -1.190 176.289 177.300 0.298 0.000 1.193 280 P CA 0.008 63.225 63.100 0.196 0.000 0.765 280 P CB 0.464 32.157 31.700 -0.011 0.000 0.823 281 L N 5.045 126.425 121.223 0.262 0.000 2.329 281 L HA 0.377 4.715 4.340 -0.003 0.000 0.279 281 L C -0.873 176.048 176.870 0.085 0.000 1.014 281 L CA -0.607 54.312 54.840 0.131 0.000 0.814 281 L CB 1.939 44.062 42.059 0.107 0.000 1.257 281 L HN 0.025 nan 8.230 nan 0.000 0.424 282 V N 6.820 126.736 119.914 0.003 0.000 2.387 282 V HA 0.105 4.222 4.120 -0.003 0.000 0.260 282 V C 1.305 177.391 176.094 -0.014 0.000 1.054 282 V CA 0.243 62.541 62.300 -0.003 0.000 0.967 282 V CB 0.401 32.199 31.823 -0.042 0.000 1.036 282 V HN 0.826 nan 8.190 nan 0.000 0.481 283 I N 0.615 121.194 120.570 0.015 0.000 3.035 283 I HA 0.400 4.568 4.170 -0.003 0.000 0.271 283 I C 0.518 176.620 176.117 -0.024 0.000 1.190 283 I CA 0.662 61.952 61.300 -0.017 0.000 1.472 283 I CB 0.325 38.303 38.000 -0.037 0.000 1.116 283 I HN 0.402 nan 8.210 nan 0.000 0.443 284 E N 0.738 120.937 120.200 -0.002 0.000 2.392 284 E HA 0.490 4.838 4.350 -0.003 0.000 0.279 284 E C -1.249 175.366 176.600 0.026 0.000 0.964 284 E CA -0.363 56.039 56.400 0.004 0.000 0.777 284 E CB 2.791 32.496 29.700 0.008 0.000 1.249 284 E HN 0.003 nan 8.360 nan 0.000 0.449 285 T N -0.231 114.347 114.554 0.041 0.000 2.982 285 T HA 0.715 5.063 4.350 -0.003 0.000 0.321 285 T C -1.181 173.598 174.700 0.132 0.000 1.229 285 T CA -0.405 61.755 62.100 0.099 0.000 1.044 285 T CB 1.415 70.329 68.868 0.077 0.000 1.184 285 T HN 0.565 nan 8.240 nan 0.000 0.477 286 G N 2.706 111.592 108.800 0.143 0.000 2.733 286 G HA2 0.649 4.607 3.960 -0.003 0.000 0.297 286 G HA3 0.649 4.607 3.960 -0.003 0.000 0.297 286 G C -1.814 173.041 174.900 -0.075 0.000 1.422 286 G CA -0.600 44.540 45.100 0.067 0.000 0.942 286 G HN 0.698 nan 8.290 nan 0.000 0.510 287 K N 0.864 121.186 120.400 -0.130 0.000 2.259 287 K HA 0.477 4.795 4.320 -0.003 0.000 0.249 287 K C -0.275 176.246 176.600 -0.131 0.000 0.942 287 K CA -0.558 55.551 56.287 -0.297 0.000 0.816 287 K CB 1.869 34.144 32.500 -0.375 0.000 1.155 287 K HN 0.651 nan 8.250 nan 0.000 0.428 288 D N 0.663 121.004 120.400 -0.099 0.000 3.685 288 D HA -0.343 4.295 4.640 -0.003 0.000 0.152 288 D C 1.104 177.399 176.300 -0.007 0.000 0.966 288 D CA 1.895 55.894 54.000 -0.001 0.000 1.085 288 D CB -1.089 39.720 40.800 0.016 0.000 0.521 288 D HN 0.645 nan 8.370 nan 0.000 0.543 289 A N 0.676 123.495 122.820 -0.002 0.000 1.917 289 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 289 A C 2.067 179.649 177.584 -0.004 0.000 1.182 289 A CA 3.277 55.313 52.037 -0.001 0.000 0.633 289 A CB -0.569 18.431 19.000 0.001 0.000 0.819 289 A HN 0.497 nan 8.150 nan 0.000 0.448 290 K N -0.566 119.830 120.400 -0.006 0.000 2.148 290 K HA 0.016 4.334 4.320 -0.003 0.000 0.204 290 K C 2.116 178.713 176.600 -0.005 0.000 1.050 290 K CA 1.010 57.296 56.287 -0.001 0.000 0.942 290 K CB -0.302 32.202 32.500 0.006 0.000 0.724 290 K HN 0.376 nan 8.250 nan 0.000 0.446 291 A N 1.333 124.140 122.820 -0.022 0.000 1.902 291 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 291 A C 1.961 179.540 177.584 -0.007 0.000 1.181 291 A CA 1.077 53.100 52.037 -0.024 0.000 0.623 291 A CB -0.466 18.499 19.000 -0.059 0.000 0.818 291 A HN 0.242 nan 8.150 nan 0.000 0.443 292 L N -0.294 120.926 121.223 -0.005 0.000 2.083 292 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 292 L C 2.667 179.535 176.870 -0.002 0.000 1.083 292 L CA 2.285 57.124 54.840 -0.002 0.000 0.752 292 L CB -1.584 40.474 42.059 -0.001 0.000 0.899 292 L HN 0.694 nan 8.230 nan 0.000 0.433 293 Q N 0.134 119.933 119.800 -0.001 0.000 2.079 293 Q HA -0.178 4.160 4.340 -0.003 0.000 0.200 293 Q C 2.383 178.387 176.000 0.006 0.000 0.974 293 Q CA 1.464 57.267 55.803 -0.000 0.000 0.840 293 Q CB 0.007 28.747 28.738 0.003 0.000 0.898 293 Q HN 0.441 nan 8.270 nan 0.000 0.430 294 I N 0.532 121.110 120.570 0.014 0.000 2.151 294 I HA -0.332 3.836 4.170 -0.003 0.000 0.243 294 I C 2.199 178.330 176.117 0.024 0.000 1.080 294 I CA 1.256 62.572 61.300 0.026 0.000 1.339 294 I CB -0.282 37.734 38.000 0.027 0.000 1.039 294 I HN 0.306 nan 8.210 nan 0.000 0.409 295 I N 0.485 121.063 120.570 0.012 0.000 2.286 295 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 295 I C 2.481 178.595 176.117 -0.005 0.000 1.115 295 I CA 1.461 62.766 61.300 0.009 0.000 1.392 295 I CB -0.362 37.642 38.000 0.006 0.000 1.065 295 I HN 0.148 nan 8.210 nan 0.000 0.418 296 K N 0.639 121.029 120.400 -0.016 0.000 2.057 296 K HA -0.117 4.200 4.320 -0.003 0.000 0.207 296 K C 2.108 178.664 176.600 -0.073 0.000 1.049 296 K CA 1.262 57.525 56.287 -0.040 0.000 0.931 296 K CB -0.184 32.292 32.500 -0.040 0.000 0.714 296 K HN 0.268 nan 8.250 nan 0.000 0.440 297 L N 0.457 121.648 121.223 -0.053 0.000 2.083 297 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 297 L C 2.570 179.417 176.870 -0.039 0.000 1.083 297 L CA 1.048 55.837 54.840 -0.084 0.000 0.752 297 L CB -0.580 41.510 42.059 0.052 0.000 0.899 297 L HN 0.204 nan 8.230 nan 0.000 0.433 298 A N 0.157 122.997 122.820 0.034 0.000 1.908 298 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 298 A C 2.165 179.763 177.584 0.022 0.000 1.181 298 A CA 1.889 53.965 52.037 0.065 0.000 0.627 298 A CB -0.463 18.570 19.000 0.054 0.000 0.818 298 A HN 0.488 nan 8.150 nan 0.000 0.445 299 E N -0.777 119.409 120.200 -0.024 0.000 2.077 299 E HA -0.185 4.162 4.350 -0.003 0.000 0.193 299 E C 1.943 178.494 176.600 -0.081 0.000 0.989 299 E CA 1.166 57.543 56.400 -0.038 0.000 0.800 299 E CB -0.302 29.375 29.700 -0.039 0.000 0.746 299 E HN 0.498 nan 8.360 nan 0.000 0.452 300 L N 0.123 121.233 121.223 -0.188 0.000 2.042 300 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 300 L C 1.503 178.198 176.870 -0.292 0.000 1.076 300 L CA 1.802 56.444 54.840 -0.329 0.000 0.749 300 L CB -0.297 41.399 42.059 -0.604 0.000 0.893 300 L HN 0.166 nan 8.230 nan 0.000 0.432 301 Y N -1.248 119.055 120.300 0.005 0.000 2.468 301 Y HA 0.162 4.710 4.550 -0.003 0.000 0.268 301 Y C 0.724 176.630 175.900 0.009 0.000 1.177 301 Y CA -0.106 57.998 58.100 0.006 0.000 1.265 301 Y CB 0.166 38.630 38.460 0.007 0.000 1.103 301 Y HN 0.187 nan 8.280 nan 0.000 0.522 302 D N 0.890 121.355 120.400 0.109 0.000 2.723 302 D HA -0.180 4.458 4.640 -0.003 0.000 0.236 302 D C -0.800 175.549 176.300 0.081 0.000 1.138 302 D CA 0.332 54.375 54.000 0.072 0.000 0.676 302 D CB -0.991 39.844 40.800 0.060 0.000 1.069 302 D HN 0.067 nan 8.370 nan 0.000 0.430 303 I N 0.598 121.227 120.570 0.097 0.000 2.416 303 I HA 0.269 4.437 4.170 -0.003 0.000 0.288 303 I C -1.567 174.587 176.117 0.062 0.000 1.051 303 I CA -2.069 59.283 61.300 0.087 0.000 1.375 303 I CB 0.159 38.221 38.000 0.105 0.000 1.407 303 I HN -0.058 nan 8.210 nan 0.000 0.516 304 P HA 0.081 nan 4.420 nan 0.000 0.264 304 P C -0.591 176.735 177.300 0.043 0.000 1.193 304 P CA 0.114 63.239 63.100 0.042 0.000 0.763 304 P CB 0.538 32.261 31.700 0.039 0.000 0.810 305 V N 5.660 125.595 119.914 0.035 0.000 2.487 305 V HA 0.414 4.532 4.120 -0.003 0.000 0.298 305 V C 0.208 176.320 176.094 0.029 0.000 1.028 305 V CA -0.434 61.886 62.300 0.034 0.000 0.860 305 V CB 1.598 33.438 31.823 0.029 0.000 0.991 305 V HN 0.380 nan 8.190 nan 0.000 0.427 306 I N 3.476 124.065 120.570 0.032 0.000 2.406 306 I HA 0.418 4.586 4.170 -0.003 0.000 0.290 306 I C 0.132 176.268 176.117 0.031 0.000 0.999 306 I CA -0.446 60.872 61.300 0.030 0.000 1.124 306 I CB 1.965 39.985 38.000 0.033 0.000 1.289 306 I HN 0.647 nan 8.210 nan 0.000 0.441 307 E N 5.946 126.162 120.200 0.027 0.000 2.223 307 E HA 0.131 4.479 4.350 -0.003 0.000 0.282 307 E C -1.170 175.449 176.600 0.032 0.000 1.046 307 E CA -0.099 56.318 56.400 0.028 0.000 0.857 307 E CB 0.767 30.481 29.700 0.023 0.000 1.055 307 E HN 0.449 nan 8.360 nan 0.000 0.409 308 D N 5.428 125.851 120.400 0.038 0.000 2.351 308 D HA 0.109 4.747 4.640 -0.003 0.000 0.235 308 D C 0.592 176.922 176.300 0.050 0.000 1.331 308 D CA -0.325 53.701 54.000 0.044 0.000 0.959 308 D CB 0.453 41.283 40.800 0.050 0.000 1.432 308 D HN 0.516 nan 8.370 nan 0.000 0.544 309 I N 2.862 123.460 120.570 0.047 0.000 2.179 309 I HA -0.093 4.075 4.170 -0.003 0.000 0.242 309 I C -0.782 175.374 176.117 0.066 0.000 1.088 309 I CA 0.807 62.140 61.300 0.054 0.000 1.357 309 I CB -0.775 37.254 38.000 0.048 0.000 1.051 309 I HN 0.319 nan 8.210 nan 0.000 0.409 310 P HA -0.176 nan 4.420 nan 0.000 0.216 310 P C 1.829 179.191 177.300 0.103 0.000 1.153 310 P CA 1.150 64.295 63.100 0.075 0.000 0.848 310 P CB 0.038 31.774 31.700 0.060 0.000 0.787 311 L N -0.360 120.926 121.223 0.104 0.000 2.056 311 L HA -0.018 4.320 4.340 -0.003 0.000 0.207 311 L C 2.219 179.159 176.870 0.117 0.000 1.078 311 L CA 1.918 56.843 54.840 0.141 0.000 0.749 311 L CB -1.566 40.569 42.059 0.125 0.000 0.901 311 L HN -0.130 nan 8.230 nan 0.000 0.433 312 A N -0.327 122.543 122.820 0.083 0.000 1.902 312 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 312 A C 2.415 180.051 177.584 0.087 0.000 1.181 312 A CA 1.743 53.819 52.037 0.065 0.000 0.623 312 A CB -0.535 18.491 19.000 0.044 0.000 0.818 312 A HN 0.494 nan 8.150 nan 0.000 0.443 313 R N -0.277 120.279 120.500 0.093 0.000 2.081 313 R HA -0.082 4.256 4.340 -0.003 0.000 0.235 313 R C 2.538 178.933 176.300 0.160 0.000 1.131 313 R CA 1.592 57.761 56.100 0.115 0.000 0.960 313 R CB -0.415 29.948 30.300 0.105 0.000 0.856 313 R HN 0.517 nan 8.270 nan 0.000 0.436 314 S N 1.269 117.071 115.700 0.169 0.000 2.356 314 S HA -0.079 4.389 4.470 -0.003 0.000 0.223 314 S C 2.026 176.719 174.600 0.154 0.000 1.032 314 S CA 0.995 59.338 58.200 0.237 0.000 1.005 314 S CB -0.207 63.212 63.200 0.365 0.000 0.867 314 S HN 0.185 nan 8.310 nan 0.000 0.449 315 L N -0.180 121.033 121.223 -0.018 0.000 2.012 315 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 315 L C 2.336 179.146 176.870 -0.100 0.000 1.073 315 L CA 1.692 56.351 54.840 -0.301 0.000 0.748 315 L CB -0.572 41.331 42.059 -0.259 0.000 0.891 315 L HN 0.335 nan 8.230 nan 0.000 0.431 316 Y N 0.849 121.110 120.300 -0.065 0.000 2.165 316 Y HA -0.353 4.196 4.550 -0.000 0.000 0.286 316 Y C 2.735 178.653 175.900 0.031 0.000 1.155 316 Y CA 2.117 60.203 58.100 -0.024 0.000 1.164 316 Y CB -0.011 38.426 38.460 -0.038 0.000 0.978 316 Y HN 0.046 nan 8.280 nan 0.000 0.513 317 K N -0.330 120.138 120.400 0.113 0.000 2.103 317 K HA -0.133 4.185 4.320 -0.003 0.000 0.204 317 K C 1.528 178.137 176.600 0.014 0.000 1.052 317 K CA 1.731 58.069 56.287 0.085 0.000 0.945 317 K CB -0.057 32.525 32.500 0.137 0.000 0.722 317 K HN 0.328 nan 8.250 nan 0.000 0.443 318 N N -0.304 118.375 118.700 -0.035 0.000 2.414 318 N HA 0.051 4.789 4.740 -0.003 0.000 0.177 318 N C -0.377 174.976 175.510 -0.262 0.000 1.062 318 N CA 0.362 53.361 53.050 -0.084 0.000 0.890 318 N CB 0.911 39.468 38.487 0.118 0.000 1.070 318 N HN 0.077 nan 8.380 nan 0.000 0.454 319 I N 2.047 122.455 120.570 -0.270 0.000 2.420 319 I HA 0.236 4.404 4.170 -0.003 0.000 0.282 319 I C 0.084 176.108 176.117 -0.155 0.000 1.019 319 I CA -0.641 60.503 61.300 -0.261 0.000 1.130 319 I CB 0.330 38.168 38.000 -0.271 0.000 1.262 319 I HN -0.060 nan 8.210 nan 0.000 0.454 320 H N 3.506 122.487 119.070 -0.148 0.000 2.546 320 H HA 0.223 4.778 4.556 -0.003 0.000 0.365 320 H C 0.400 175.648 175.328 -0.134 0.000 1.220 320 H CA -0.838 55.111 56.048 -0.165 0.000 1.386 320 H CB 1.522 31.204 29.762 -0.133 0.000 1.510 320 H HN 0.383 nan 8.280 nan 0.000 0.591 321 K N 0.831 121.235 120.400 0.007 0.000 2.511 321 K HA -0.062 4.256 4.320 -0.003 0.000 0.280 321 K C 0.776 177.353 176.600 -0.038 0.000 1.008 321 K CA 1.047 57.316 56.287 -0.030 0.000 1.050 321 K CB -0.146 32.329 32.500 -0.042 0.000 0.889 321 K HN 0.960 nan 8.250 nan 0.000 0.484 322 G N 2.367 111.124 108.800 -0.072 0.000 2.176 322 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.253 322 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.253 322 G C -0.342 174.446 174.900 -0.187 0.000 0.979 322 G CA -0.001 45.030 45.100 -0.115 0.000 0.641 322 G HN 0.584 nan 8.290 nan 0.000 0.530 323 Q N -0.450 119.257 119.800 -0.154 0.000 2.266 323 Q HA 0.572 4.910 4.340 -0.003 0.000 0.261 323 Q C -0.158 175.730 176.000 -0.186 0.000 0.985 323 Q CA -0.734 54.971 55.803 -0.164 0.000 0.873 323 Q CB 1.117 29.812 28.738 -0.072 0.000 1.306 323 Q HN 0.417 nan 8.270 nan 0.000 0.447 324 Y N 0.936 121.264 120.300 0.048 0.000 2.379 324 Y HA 0.125 4.674 4.550 -0.003 0.000 0.337 324 Y C 1.365 177.311 175.900 0.077 0.000 1.238 324 Y CA -0.657 57.487 58.100 0.074 0.000 1.405 324 Y CB 0.445 38.962 38.460 0.095 0.000 1.310 324 Y HN 0.480 nan 8.280 nan 0.000 0.569 325 I N 0.085 120.825 120.570 0.284 0.000 2.892 325 I HA 0.241 4.409 4.170 -0.003 0.000 0.287 325 I C 0.354 176.698 176.117 0.378 0.000 1.205 325 I CA -0.502 60.944 61.300 0.244 0.000 1.409 325 I CB 0.641 38.793 38.000 0.253 0.000 1.367 325 I HN 0.614 nan 8.210 nan 0.000 0.597 326 T N 0.447 115.184 114.554 0.305 0.000 2.937 326 T HA 0.306 4.654 4.350 -0.003 0.000 0.283 326 T C 0.915 175.368 174.700 -0.412 0.000 1.012 326 T CA -0.131 62.023 62.100 0.089 0.000 0.997 326 T CB 1.527 70.449 68.868 0.091 0.000 1.136 326 T HN 0.840 nan 8.240 nan 0.000 0.551 327 E N 0.441 120.140 120.200 -0.835 0.000 2.130 327 E HA -0.262 4.086 4.350 -0.003 0.000 0.196 327 E C 0.930 177.027 176.600 -0.838 0.000 0.998 327 E CA 1.660 57.221 56.400 -1.398 0.000 0.806 327 E CB -0.502 28.788 29.700 -0.683 0.000 0.738 327 E HN 0.602 nan 8.360 nan 0.000 0.459 328 D N 0.213 120.269 120.400 -0.573 0.000 2.218 328 D HA -0.113 4.525 4.640 -0.003 0.000 0.204 328 D C 1.280 177.229 176.300 -0.585 0.000 0.976 328 D CA 0.902 54.548 54.000 -0.590 0.000 0.853 328 D CB -0.211 40.130 40.800 -0.765 0.000 0.939 328 D HN 0.343 nan 8.370 nan 0.000 0.481 329 F N -0.968 118.893 119.950 -0.148 0.000 2.749 329 F HA 0.224 4.750 4.527 -0.003 0.000 0.300 329 F C 1.871 177.745 175.800 0.124 0.000 1.103 329 F CA -0.269 57.728 58.000 -0.004 0.000 1.342 329 F CB -0.289 38.727 39.000 0.027 0.000 1.098 329 F HN -0.101 nan 8.300 nan 0.000 0.586 330 F N 0.863 120.867 119.950 0.090 0.000 2.065 330 F HA -0.280 4.245 4.527 -0.004 0.000 0.298 330 F C 2.575 178.377 175.800 0.005 0.000 1.112 330 F CA 1.212 59.230 58.000 0.031 0.000 1.212 330 F CB -0.148 38.849 39.000 -0.004 0.000 0.975 330 F HN 0.022 nan 8.300 nan 0.000 0.476 331 E N 0.442 120.763 120.200 0.202 0.000 2.076 331 E HA -0.076 4.272 4.350 -0.003 0.000 0.190 331 E C -0.773 175.876 176.600 0.081 0.000 0.979 331 E CA 0.757 57.217 56.400 0.101 0.000 0.807 331 E CB -1.362 28.378 29.700 0.065 0.000 0.761 331 E HN 0.085 nan 8.360 nan 0.000 0.454 332 P HA -0.158 nan 4.420 nan 0.000 0.216 332 P C 1.423 178.782 177.300 0.098 0.000 1.153 332 P CA 1.169 64.326 63.100 0.095 0.000 0.858 332 P CB 0.003 31.776 31.700 0.123 0.000 0.789 333 V N 0.012 120.002 119.914 0.126 0.000 2.427 333 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 333 V C 2.523 178.630 176.094 0.022 0.000 1.051 333 V CA 1.977 64.326 62.300 0.083 0.000 1.048 333 V CB -1.735 30.150 31.823 0.103 0.000 0.666 333 V HN 0.097 nan 8.190 nan 0.000 0.456 334 A N -0.465 122.359 122.820 0.006 0.000 1.908 334 A HA -0.323 3.995 4.320 -0.003 0.000 0.218 334 A C 2.175 179.755 177.584 -0.007 0.000 1.181 334 A CA 2.130 54.144 52.037 -0.039 0.000 0.627 334 A CB -0.493 18.484 19.000 -0.039 0.000 0.818 334 A HN 0.635 nan 8.150 nan 0.000 0.445 335 Q N -0.498 119.312 119.800 0.016 0.000 2.124 335 Q HA -0.088 4.250 4.340 -0.003 0.000 0.202 335 Q C 2.065 178.079 176.000 0.023 0.000 0.977 335 Q CA 1.395 57.211 55.803 0.020 0.000 0.850 335 Q CB -0.348 28.406 28.738 0.028 0.000 0.901 335 Q HN 0.704 nan 8.270 nan 0.000 0.429 336 L N 0.144 121.384 121.223 0.029 0.000 2.027 336 L HA -0.192 4.146 4.340 -0.003 0.000 0.206 336 L C 2.307 179.194 176.870 0.029 0.000 1.074 336 L CA 1.018 55.877 54.840 0.032 0.000 0.745 336 L CB -0.422 41.662 42.059 0.041 0.000 0.898 336 L HN 0.239 nan 8.230 nan 0.000 0.433 337 I N -0.483 120.098 120.570 0.019 0.000 2.226 337 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 337 I C 2.801 178.935 176.117 0.028 0.000 1.100 337 I CA 1.303 62.617 61.300 0.024 0.000 1.374 337 I CB -0.318 37.680 38.000 -0.003 0.000 1.057 337 I HN 0.197 nan 8.210 nan 0.000 0.413 338 R N 0.598 121.109 120.500 0.018 0.000 2.081 338 R HA -0.187 4.151 4.340 -0.003 0.000 0.235 338 R C 2.362 178.675 176.300 0.022 0.000 1.131 338 R CA 1.907 58.019 56.100 0.021 0.000 0.960 338 R CB -0.519 29.791 30.300 0.016 0.000 0.856 338 R HN 0.468 nan 8.270 nan 0.000 0.436 339 I N -2.236 118.347 120.570 0.022 0.000 2.546 339 I HA 0.032 4.200 4.170 -0.003 0.000 0.255 339 I C 1.958 178.087 176.117 0.020 0.000 1.163 339 I CA 1.473 62.784 61.300 0.019 0.000 1.457 339 I CB -0.056 37.956 38.000 0.019 0.000 1.092 339 I HN -0.080 nan 8.210 nan 0.000 0.434 340 A N 1.918 124.754 122.820 0.027 0.000 2.081 340 A HA 0.336 4.654 4.320 -0.003 0.000 0.214 340 A C 1.391 178.994 177.584 0.032 0.000 1.158 340 A CA 0.246 52.302 52.037 0.032 0.000 0.724 340 A CB -0.916 18.110 19.000 0.043 0.000 0.826 340 A HN 0.620 nan 8.150 nan 0.000 0.463 341 I N -1.108 119.483 120.570 0.034 0.000 2.752 341 I HA 0.143 4.311 4.170 -0.003 0.000 0.289 341 I C -0.513 175.617 176.117 0.021 0.000 1.197 341 I CA -0.294 61.027 61.300 0.036 0.000 1.432 341 I CB 0.211 38.237 38.000 0.043 0.000 1.359 341 I HN -0.026 nan 8.210 nan 0.000 0.571 342 D N 5.782 126.195 120.400 0.021 0.000 2.316 342 D HA 0.180 4.818 4.640 -0.003 0.000 0.245 342 D C 0.494 176.803 176.300 0.015 0.000 1.171 342 D CA -0.395 53.608 54.000 0.005 0.000 0.856 342 D CB 1.485 42.292 40.800 0.012 0.000 1.090 342 D HN 0.509 nan 8.370 nan 0.000 0.476 343 L N 2.820 124.041 121.223 -0.004 0.000 2.478 343 L HA 0.044 4.382 4.340 -0.003 0.000 0.223 343 L C 0.850 177.789 176.870 0.116 0.000 1.140 343 L CA 0.664 55.542 54.840 0.062 0.000 0.842 343 L CB -0.949 41.154 42.059 0.073 0.000 0.953 343 L HN 0.542 nan 8.230 nan 0.000 0.452 344 D N -1.307 119.120 120.400 0.044 0.000 2.907 344 D HA -0.254 4.384 4.640 -0.003 0.000 0.226 344 D C -0.256 176.139 176.300 0.157 0.000 1.141 344 D CA 1.106 55.151 54.000 0.074 0.000 0.779 344 D CB -1.000 39.846 40.800 0.075 0.000 1.095 344 D HN 0.523 nan 8.370 nan 0.000 0.430 345 Y N 0.000 120.306 120.300 0.010 0.000 2.660 345 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 345 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 345 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 345 Y HN 0.000 nan 8.280 nan 0.000 0.758