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 2avp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEAWYNLGNA YYKQGDYDEA IEYYQKALEL DPRSAEAWYN LGNAYYKQGD DATA SEQUENCE YDEAIEYYQK ALELDPRS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.737 177.584 0.256 0.000 1.274 1 A CA 0.000 52.189 52.037 0.254 0.000 0.836 1 A CB 0.000 19.061 19.000 0.101 0.000 0.831 2 E N 1.019 121.315 120.200 0.159 0.000 2.085 2 E HA -0.145 4.206 4.350 0.001 0.000 0.194 2 E C 1.947 178.677 176.600 0.216 0.000 0.994 2 E CA 1.909 58.413 56.400 0.174 0.000 0.801 2 E CB -0.188 29.570 29.700 0.097 0.000 0.743 2 E HN 0.683 nan 8.360 nan 0.000 0.453 3 A N 0.225 123.104 122.820 0.098 0.000 1.897 3 A HA -0.130 4.190 4.320 0.001 0.000 0.215 3 A C 1.806 179.363 177.584 -0.045 0.000 1.181 3 A CA 1.158 53.170 52.037 -0.042 0.000 0.620 3 A CB -1.088 17.786 19.000 -0.211 0.000 0.821 3 A HN 0.523 nan 8.150 nan 0.000 0.443 4 W N -1.402 119.959 121.300 0.102 0.000 2.338 4 W HA -0.197 4.463 4.660 0.000 0.000 0.304 4 W C 2.191 178.831 176.519 0.202 0.000 1.212 4 W CA 1.379 58.801 57.345 0.129 0.000 1.264 4 W CB -0.645 28.908 29.460 0.154 0.000 1.142 4 W HN 0.559 nan 8.180 nan 0.000 0.512 5 Y N 1.861 122.366 120.300 0.342 0.000 2.145 5 Y HA -0.267 4.284 4.550 0.001 0.000 0.286 5 Y C 2.153 178.220 175.900 0.278 0.000 1.145 5 Y CA 2.077 60.385 58.100 0.347 0.000 1.148 5 Y CB -0.904 37.694 38.460 0.229 0.000 0.981 5 Y HN -0.153 nan 8.280 nan 0.000 0.507 6 N N 0.796 119.553 118.700 0.095 0.000 2.166 6 N HA -0.210 4.530 4.740 0.001 0.000 0.186 6 N C 2.091 177.555 175.510 -0.078 0.000 1.019 6 N CA 1.411 54.425 53.050 -0.061 0.000 0.856 6 N CB -0.625 37.859 38.487 -0.005 0.000 0.993 6 N HN 0.452 nan 8.380 nan 0.000 0.426 7 L N 0.867 122.053 121.223 -0.060 0.000 2.012 7 L HA -0.139 4.202 4.340 0.001 0.000 0.210 7 L C 2.208 179.078 176.870 -0.001 0.000 1.073 7 L CA 1.660 56.425 54.840 -0.125 0.000 0.748 7 L CB -0.933 40.982 42.059 -0.239 0.000 0.891 7 L HN 0.183 nan 8.230 nan 0.000 0.431 8 G N -0.416 108.414 108.800 0.049 0.000 2.476 8 G HA2 -0.351 3.610 3.960 0.001 0.000 0.218 8 G HA3 -0.351 3.610 3.960 0.001 0.000 0.218 8 G C 1.250 176.053 174.900 -0.162 0.000 1.164 8 G CA 1.283 46.267 45.100 -0.193 0.000 0.768 8 G HN 0.534 nan 8.290 nan 0.000 0.560 9 N N 0.758 119.428 118.700 -0.050 0.000 2.166 9 N HA -0.003 4.738 4.740 0.001 0.000 0.186 9 N C 2.557 178.093 175.510 0.043 0.000 1.019 9 N CA 0.745 53.797 53.050 0.005 0.000 0.856 9 N CB -0.151 38.243 38.487 -0.155 0.000 0.993 9 N HN 0.377 nan 8.380 nan 0.000 0.426 10 A N 0.591 123.383 122.820 -0.045 0.000 1.902 10 A HA -0.151 4.169 4.320 0.001 0.000 0.217 10 A C 1.676 179.201 177.584 -0.098 0.000 1.181 10 A CA 1.164 53.134 52.037 -0.112 0.000 0.623 10 A CB -0.855 18.003 19.000 -0.238 0.000 0.818 10 A HN 0.300 nan 8.150 nan 0.000 0.443 11 Y N -1.927 118.342 120.300 -0.052 0.000 2.224 11 Y HA -0.211 4.339 4.550 0.001 0.000 0.289 11 Y C 2.280 178.137 175.900 -0.071 0.000 1.146 11 Y CA 1.490 59.552 58.100 -0.063 0.000 1.182 11 Y CB -0.822 37.616 38.460 -0.038 0.000 0.983 11 Y HN 0.517 nan 8.280 nan 0.000 0.524 12 Y N 1.128 121.452 120.300 0.040 0.000 2.128 12 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 12 Y C 2.243 178.145 175.900 0.004 0.000 1.154 12 Y CA 1.728 59.858 58.100 0.049 0.000 1.149 12 Y CB -0.125 38.456 38.460 0.200 0.000 0.976 12 Y HN -0.143 nan 8.280 nan 0.000 0.505 13 K N 0.041 120.587 120.400 0.243 0.000 2.160 13 K HA -0.194 4.126 4.320 0.001 0.000 0.206 13 K C 1.565 178.148 176.600 -0.028 0.000 1.047 13 K CA 1.391 57.748 56.287 0.117 0.000 0.930 13 K CB -0.335 32.215 32.500 0.084 0.000 0.720 13 K HN 0.546 nan 8.250 nan 0.000 0.450 14 Q N -0.596 119.155 119.800 -0.082 0.000 2.403 14 Q HA 0.073 4.413 4.340 0.001 0.000 0.203 14 Q C 0.800 176.664 176.000 -0.227 0.000 0.932 14 Q CA 0.585 56.317 55.803 -0.118 0.000 0.945 14 Q CB 0.579 29.266 28.738 -0.084 0.000 1.045 14 Q HN 0.507 nan 8.270 nan 0.000 0.511 15 G N 1.912 110.437 108.800 -0.457 0.000 2.153 15 G HA2 -0.201 3.760 3.960 0.001 0.000 0.252 15 G HA3 -0.201 3.760 3.960 0.001 0.000 0.252 15 G C -0.299 174.057 174.900 -0.907 0.000 0.994 15 G CA 0.177 44.754 45.100 -0.872 0.000 0.698 15 G HN 0.296 nan 8.290 nan 0.000 0.521 16 D N 0.276 120.342 120.400 -0.556 0.000 2.631 16 D HA 0.354 4.994 4.640 0.001 0.000 0.227 16 D C 1.116 177.230 176.300 -0.310 0.000 1.146 16 D CA -0.417 53.397 54.000 -0.310 0.000 1.009 16 D CB -0.059 40.737 40.800 -0.007 0.000 1.057 16 D HN 0.375 nan 8.370 nan 0.000 0.509 17 Y N 0.991 121.232 120.300 -0.098 0.000 2.293 17 Y HA -0.169 4.382 4.550 0.001 0.000 0.291 17 Y C 2.132 177.932 175.900 -0.165 0.000 1.137 17 Y CA 0.722 58.753 58.100 -0.114 0.000 1.202 17 Y CB -0.136 38.245 38.460 -0.132 0.000 0.990 17 Y HN 0.250 nan 8.280 nan 0.000 0.537 18 D N 0.178 120.539 120.400 -0.065 0.000 2.123 18 D HA -0.146 4.495 4.640 0.001 0.000 0.200 18 D C 1.511 177.669 176.300 -0.236 0.000 0.976 18 D CA 1.170 55.083 54.000 -0.146 0.000 0.831 18 D CB -0.477 40.248 40.800 -0.125 0.000 0.974 18 D HN 0.292 nan 8.370 nan 0.000 0.469 19 E N 1.404 121.425 120.200 -0.298 0.000 2.051 19 E HA -0.065 4.285 4.350 0.001 0.000 0.192 19 E C 2.250 178.634 176.600 -0.361 0.000 0.991 19 E CA 1.519 57.626 56.400 -0.489 0.000 0.799 19 E CB -0.487 28.661 29.700 -0.920 0.000 0.748 19 E HN 0.371 nan 8.360 nan 0.000 0.449 20 A N 0.681 123.371 122.820 -0.218 0.000 1.883 20 A HA -0.224 4.096 4.320 0.001 0.000 0.217 20 A C 2.276 179.612 177.584 -0.413 0.000 1.186 20 A CA 1.588 53.464 52.037 -0.268 0.000 0.624 20 A CB -0.836 18.128 19.000 -0.060 0.000 0.822 20 A HN 0.225 nan 8.150 nan 0.000 0.444 21 I N 0.031 120.478 120.570 -0.206 0.000 2.151 21 I HA -0.337 3.834 4.170 0.001 0.000 0.243 21 I C 2.643 178.651 176.117 -0.183 0.000 1.080 21 I CA 2.017 63.235 61.300 -0.136 0.000 1.339 21 I CB -0.417 37.432 38.000 -0.251 0.000 1.039 21 I HN 0.687 nan 8.210 nan 0.000 0.409 22 E N 0.711 120.713 120.200 -0.330 0.000 2.110 22 E HA -0.263 4.087 4.350 0.001 0.000 0.193 22 E C 2.076 178.379 176.600 -0.496 0.000 0.988 22 E CA 1.575 57.704 56.400 -0.452 0.000 0.804 22 E CB -0.306 29.032 29.700 -0.603 0.000 0.745 22 E HN 0.523 nan 8.360 nan 0.000 0.458 23 Y N -0.655 119.571 120.300 -0.123 0.000 2.365 23 Y HA -0.049 4.502 4.550 0.001 0.000 0.293 23 Y C 1.934 177.873 175.900 0.066 0.000 1.119 23 Y CA 0.738 58.841 58.100 0.005 0.000 1.203 23 Y CB -0.492 38.039 38.460 0.117 0.000 1.026 23 Y HN 0.087 nan 8.280 nan 0.000 0.549 24 Y N 0.519 120.887 120.300 0.113 0.000 2.181 24 Y HA -0.231 4.319 4.550 0.001 0.000 0.288 24 Y C 2.334 178.151 175.900 -0.138 0.000 1.146 24 Y CA 0.957 59.081 58.100 0.039 0.000 1.164 24 Y CB -1.069 37.398 38.460 0.011 0.000 0.982 24 Y HN 0.219 nan 8.280 nan 0.000 0.515 25 Q N 0.016 119.796 119.800 -0.034 0.000 2.170 25 Q HA -0.190 4.151 4.340 0.001 0.000 0.203 25 Q C 2.553 178.426 176.000 -0.212 0.000 0.976 25 Q CA 2.137 57.834 55.803 -0.176 0.000 0.858 25 Q CB -0.240 28.407 28.738 -0.152 0.000 0.907 25 Q HN 0.589 nan 8.270 nan 0.000 0.433 26 K N 0.665 120.927 120.400 -0.229 0.000 2.062 26 K HA 0.112 4.433 4.320 0.001 0.000 0.205 26 K C 2.057 178.457 176.600 -0.334 0.000 1.051 26 K CA 1.116 57.157 56.287 -0.410 0.000 0.941 26 K CB -0.981 31.058 32.500 -0.768 0.000 0.719 26 K HN 0.308 nan 8.250 nan 0.000 0.440 27 A N 0.880 123.652 122.820 -0.079 0.000 1.940 27 A HA 0.019 4.339 4.320 0.001 0.000 0.219 27 A C 2.446 179.974 177.584 -0.093 0.000 1.176 27 A CA 1.528 53.595 52.037 0.050 0.000 0.631 27 A CB -0.367 18.778 19.000 0.242 0.000 0.814 27 A HN 0.429 nan 8.150 nan 0.000 0.446 28 L N -0.941 120.151 121.223 -0.218 0.000 2.109 28 L HA -0.098 4.243 4.340 0.001 0.000 0.207 28 L C 3.143 179.886 176.870 -0.211 0.000 1.086 28 L CA 1.313 55.941 54.840 -0.354 0.000 0.760 28 L CB -0.740 40.891 42.059 -0.713 0.000 0.910 28 L HN 0.584 nan 8.230 nan 0.000 0.437 29 E N 0.722 120.811 120.200 -0.185 0.000 2.118 29 E HA -0.214 4.136 4.350 0.001 0.000 0.195 29 E C 2.001 178.551 176.600 -0.084 0.000 0.992 29 E CA 1.771 58.097 56.400 -0.123 0.000 0.804 29 E CB -0.800 28.809 29.700 -0.151 0.000 0.741 29 E HN 0.548 nan 8.360 nan 0.000 0.458 30 L N -0.564 120.608 121.223 -0.086 0.000 2.162 30 L HA 0.138 4.478 4.340 0.001 0.000 0.205 30 L C 1.061 177.927 176.870 -0.006 0.000 1.086 30 L CA 0.876 55.701 54.840 -0.025 0.000 0.778 30 L CB 0.442 42.513 42.059 0.019 0.000 0.928 30 L HN 0.230 nan 8.230 nan 0.000 0.446 31 D N -0.480 119.904 120.400 -0.026 0.000 2.378 31 D HA 0.186 4.826 4.640 0.001 0.000 0.265 31 D C -2.046 174.237 176.300 -0.030 0.000 1.229 31 D CA -2.057 51.934 54.000 -0.015 0.000 0.914 31 D CB 1.277 42.069 40.800 -0.014 0.000 1.140 31 D HN -0.148 nan 8.370 nan 0.000 0.516 32 P HA 0.002 nan 4.420 nan 0.000 0.234 32 P C 0.853 178.330 177.300 0.295 0.000 1.167 32 P CA 0.654 63.836 63.100 0.136 0.000 0.763 32 P CB 0.080 31.887 31.700 0.179 0.000 0.835 33 R N -0.356 120.248 120.500 0.174 0.000 2.552 33 R HA 0.304 4.645 4.340 0.001 0.000 0.314 33 R C 0.828 177.216 176.300 0.146 0.000 1.041 33 R CA -0.052 56.164 56.100 0.193 0.000 1.076 33 R CB -1.288 29.077 30.300 0.108 0.000 1.290 33 R HN 0.144 nan 8.270 nan 0.000 0.563 34 S N 0.493 116.244 115.700 0.085 0.000 2.416 34 S HA 0.463 4.933 4.470 0.001 0.000 0.302 34 S C 1.522 176.186 174.600 0.106 0.000 1.120 34 S CA 0.102 58.292 58.200 -0.018 0.000 1.067 34 S CB 0.687 63.782 63.200 -0.175 0.000 1.057 34 S HN 0.637 nan 8.310 nan 0.000 0.518 35 A N 4.626 127.524 122.820 0.129 0.000 1.930 35 A HA 0.067 4.387 4.320 0.001 0.000 0.217 35 A C 2.167 179.862 177.584 0.185 0.000 1.175 35 A CA 1.680 53.844 52.037 0.212 0.000 0.627 35 A CB -1.347 17.713 19.000 0.100 0.000 0.815 35 A HN 0.971 nan 8.150 nan 0.000 0.443 36 E N -0.209 120.005 120.200 0.023 0.000 2.077 36 E HA -0.006 4.344 4.350 0.001 0.000 0.193 36 E C 2.247 178.872 176.600 0.042 0.000 0.989 36 E CA 2.051 58.457 56.400 0.010 0.000 0.800 36 E CB -1.068 28.494 29.700 -0.230 0.000 0.746 36 E HN 0.961 nan 8.360 nan 0.000 0.452 37 A N -0.486 122.245 122.820 -0.148 0.000 1.897 37 A HA 0.067 4.388 4.320 0.001 0.000 0.215 37 A C 2.221 179.700 177.584 -0.177 0.000 1.181 37 A CA 1.290 53.225 52.037 -0.170 0.000 0.620 37 A CB -0.786 18.067 19.000 -0.245 0.000 0.821 37 A HN 0.688 nan 8.150 nan 0.000 0.443 38 W N -1.554 119.744 121.300 -0.003 0.000 2.335 38 W HA -0.232 4.429 4.660 0.001 0.000 0.311 38 W C 2.181 178.789 176.519 0.148 0.000 1.213 38 W CA 1.346 58.720 57.345 0.049 0.000 1.274 38 W CB -0.643 28.888 29.460 0.119 0.000 1.148 38 W HN 0.508 nan 8.180 nan 0.000 0.498 39 Y N 1.817 122.306 120.300 0.315 0.000 2.128 39 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 39 Y C 2.119 178.149 175.900 0.216 0.000 1.154 39 Y CA 2.132 60.425 58.100 0.321 0.000 1.149 39 Y CB -0.803 37.780 38.460 0.204 0.000 0.976 39 Y HN -0.135 nan 8.280 nan 0.000 0.505 40 N N 0.013 118.671 118.700 -0.069 0.000 2.354 40 N HA -0.125 4.615 4.740 0.001 0.000 0.179 40 N C 2.042 177.376 175.510 -0.294 0.000 1.021 40 N CA 0.830 53.660 53.050 -0.367 0.000 0.887 40 N CB -0.449 37.662 38.487 -0.626 0.000 0.974 40 N HN 0.407 nan 8.380 nan 0.000 0.437 41 L N 0.371 121.453 121.223 -0.235 0.000 2.017 41 L HA -0.103 4.238 4.340 0.001 0.000 0.208 41 L C 2.038 179.071 176.870 0.270 0.000 1.073 41 L CA 1.614 56.508 54.840 0.091 0.000 0.745 41 L CB -0.883 41.156 42.059 -0.033 0.000 0.894 41 L HN 0.201 nan 8.230 nan 0.000 0.432 42 G N -0.394 108.516 108.800 0.183 0.000 2.440 42 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 42 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 42 G C 1.307 176.149 174.900 -0.097 0.000 1.154 42 G CA 0.748 45.788 45.100 -0.099 0.000 0.767 42 G HN 0.375 nan 8.290 nan 0.000 0.552 43 N N 1.265 119.981 118.700 0.027 0.000 2.120 43 N HA -0.079 4.661 4.740 0.001 0.000 0.188 43 N C 2.501 178.200 175.510 0.314 0.000 1.024 43 N CA 1.320 54.465 53.050 0.158 0.000 0.852 43 N CB -0.544 37.939 38.487 -0.006 0.000 1.003 43 N HN 0.322 nan 8.380 nan 0.000 0.424 44 A N 0.209 123.241 122.820 0.352 0.000 1.877 44 A HA -0.139 4.181 4.320 0.001 0.000 0.216 44 A C 1.948 179.522 177.584 -0.017 0.000 1.186 44 A CA 1.089 53.292 52.037 0.276 0.000 0.620 44 A CB -0.917 18.302 19.000 0.365 0.000 0.822 44 A HN 0.294 nan 8.150 nan 0.000 0.443 45 Y N -2.255 118.102 120.300 0.096 0.000 2.242 45 Y HA -0.189 4.361 4.550 0.001 0.000 0.291 45 Y C 2.303 178.148 175.900 -0.091 0.000 1.137 45 Y CA 1.623 59.725 58.100 0.003 0.000 1.181 45 Y CB -0.703 37.791 38.460 0.056 0.000 0.989 45 Y HN 0.482 nan 8.280 nan 0.000 0.527 46 Y N 1.281 121.581 120.300 -0.000 0.000 2.128 46 Y HA -0.285 4.266 4.550 0.001 0.000 0.284 46 Y C 2.141 177.967 175.900 -0.124 0.000 1.154 46 Y CA 1.691 59.786 58.100 -0.010 0.000 1.149 46 Y CB -0.127 38.434 38.460 0.167 0.000 0.976 46 Y HN -0.125 nan 8.280 nan 0.000 0.505 47 K N 0.213 120.619 120.400 0.010 0.000 2.209 47 K HA -0.171 4.149 4.320 0.001 0.000 0.204 47 K C 1.764 178.126 176.600 -0.398 0.000 1.048 47 K CA 1.428 57.516 56.287 -0.332 0.000 0.940 47 K CB -0.366 31.474 32.500 -1.100 0.000 0.729 47 K HN 0.581 nan 8.250 nan 0.000 0.451 48 Q N -0.593 119.005 119.800 -0.338 0.000 2.444 48 Q HA 0.039 4.379 4.340 0.001 0.000 0.206 48 Q C 0.641 176.484 176.000 -0.261 0.000 0.948 48 Q CA 0.486 56.158 55.803 -0.217 0.000 0.946 48 Q CB 0.337 28.993 28.738 -0.136 0.000 1.027 48 Q HN 0.505 nan 8.270 nan 0.000 0.513 49 G N 1.749 110.269 108.800 -0.467 0.000 2.143 49 G HA2 -0.234 3.726 3.960 0.001 0.000 0.249 49 G HA3 -0.234 3.726 3.960 0.001 0.000 0.249 49 G C -0.180 174.171 174.900 -0.915 0.000 0.981 49 G CA 0.263 44.874 45.100 -0.816 0.000 0.665 49 G HN 0.351 nan 8.290 nan 0.000 0.528 50 D N 0.055 120.123 120.400 -0.554 0.000 2.563 50 D HA 0.443 5.083 4.640 0.001 0.000 0.222 50 D C 1.269 177.378 176.300 -0.319 0.000 1.145 50 D CA -0.805 52.997 54.000 -0.329 0.000 1.001 50 D CB -0.240 40.534 40.800 -0.042 0.000 1.049 50 D HN 0.319 nan 8.370 nan 0.000 0.515 51 Y N 0.696 120.929 120.300 -0.112 0.000 2.352 51 Y HA -0.046 4.504 4.550 0.001 0.000 0.292 51 Y C 2.546 178.392 175.900 -0.089 0.000 1.136 51 Y CA 1.280 59.310 58.100 -0.117 0.000 1.227 51 Y CB -0.644 37.729 38.460 -0.146 0.000 0.991 51 Y HN 0.420 nan 8.280 nan 0.000 0.545 52 D N -0.002 120.403 120.400 0.009 0.000 2.178 52 D HA -0.131 4.509 4.640 0.001 0.000 0.202 52 D C 1.892 178.074 176.300 -0.195 0.000 0.974 52 D CA 1.370 55.329 54.000 -0.068 0.000 0.841 52 D CB -0.333 40.422 40.800 -0.075 0.000 0.953 52 D HN 0.389 nan 8.370 nan 0.000 0.478 53 E N -0.381 119.654 120.200 -0.275 0.000 2.076 53 E HA 0.206 4.557 4.350 0.001 0.000 0.190 53 E C 2.414 178.741 176.600 -0.455 0.000 0.979 53 E CA 1.031 57.106 56.400 -0.541 0.000 0.807 53 E CB -0.206 29.026 29.700 -0.780 0.000 0.761 53 E HN 0.444 nan 8.360 nan 0.000 0.454 54 A N 0.603 123.300 122.820 -0.204 0.000 1.917 54 A HA -0.233 4.088 4.320 0.001 0.000 0.219 54 A C 2.228 179.605 177.584 -0.345 0.000 1.182 54 A CA 1.592 53.448 52.037 -0.300 0.000 0.633 54 A CB -0.819 18.128 19.000 -0.088 0.000 0.819 54 A HN 0.289 nan 8.150 nan 0.000 0.448 55 I N -0.740 119.773 120.570 -0.095 0.000 2.127 55 I HA -0.299 3.872 4.170 0.001 0.000 0.241 55 I C 2.557 178.634 176.117 -0.067 0.000 1.075 55 I CA 1.933 63.242 61.300 0.016 0.000 1.334 55 I CB -0.343 37.674 38.000 0.028 0.000 1.040 55 I HN 0.487 nan 8.210 nan 0.000 0.405 56 E N 0.676 120.726 120.200 -0.251 0.000 2.086 56 E HA -0.268 4.082 4.350 0.001 0.000 0.200 56 E C 2.017 178.460 176.600 -0.262 0.000 1.012 56 E CA 2.106 58.290 56.400 -0.359 0.000 0.812 56 E CB -0.291 29.016 29.700 -0.655 0.000 0.743 56 E HN 0.510 nan 8.360 nan 0.000 0.453 57 Y N -1.111 119.157 120.300 -0.052 0.000 2.314 57 Y HA 0.015 4.566 4.550 0.001 0.000 0.294 57 Y C 2.134 178.132 175.900 0.164 0.000 1.119 57 Y CA 0.799 58.933 58.100 0.058 0.000 1.179 57 Y CB -0.912 37.668 38.460 0.199 0.000 1.025 57 Y HN 0.182 nan 8.280 nan 0.000 0.541 58 Y N -0.006 120.443 120.300 0.249 0.000 2.207 58 Y HA -0.325 4.225 4.550 0.001 0.000 0.287 58 Y C 2.509 178.487 175.900 0.129 0.000 1.156 58 Y CA 1.001 59.240 58.100 0.233 0.000 1.182 58 Y CB -0.192 38.390 38.460 0.203 0.000 0.979 58 Y HN 0.139 nan 8.280 nan 0.000 0.521 59 Q N 0.301 120.227 119.800 0.211 0.000 2.172 59 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 59 Q C 2.032 178.031 176.000 -0.003 0.000 0.964 59 Q CA 1.205 57.057 55.803 0.082 0.000 0.855 59 Q CB 0.064 28.815 28.738 0.022 0.000 0.918 59 Q HN 0.351 nan 8.270 nan 0.000 0.444 60 K N -0.364 119.984 120.400 -0.088 0.000 2.057 60 K HA -0.111 4.210 4.320 0.001 0.000 0.207 60 K C 1.990 178.483 176.600 -0.177 0.000 1.049 60 K CA 1.085 57.191 56.287 -0.301 0.000 0.931 60 K CB -0.107 31.915 32.500 -0.797 0.000 0.714 60 K HN 0.165 nan 8.250 nan 0.000 0.440 61 A N 1.187 124.036 122.820 0.049 0.000 1.877 61 A HA -0.132 4.189 4.320 0.001 0.000 0.216 61 A C 2.076 179.713 177.584 0.089 0.000 1.186 61 A CA 1.249 53.394 52.037 0.179 0.000 0.620 61 A CB -0.604 18.628 19.000 0.388 0.000 0.822 61 A HN 0.171 nan 8.150 nan 0.000 0.443 62 L N -0.734 120.536 121.223 0.078 0.000 2.141 62 L HA -0.173 4.168 4.340 0.001 0.000 0.209 62 L C 2.614 179.484 176.870 -0.000 0.000 1.094 62 L CA 1.612 56.466 54.840 0.023 0.000 0.763 62 L CB -0.346 41.730 42.059 0.027 0.000 0.908 62 L HN 0.629 nan 8.230 nan 0.000 0.437 63 E N 0.625 120.819 120.200 -0.010 0.000 2.106 63 E HA -0.210 4.140 4.350 0.001 0.000 0.192 63 E C 2.275 178.864 176.600 -0.018 0.000 0.984 63 E CA 0.954 57.339 56.400 -0.025 0.000 0.806 63 E CB 0.023 29.692 29.700 -0.051 0.000 0.750 63 E HN 0.496 nan 8.360 nan 0.000 0.458 64 L N 0.077 121.296 121.223 -0.007 0.000 2.156 64 L HA -0.029 4.312 4.340 0.001 0.000 0.208 64 L C 0.723 177.599 176.870 0.011 0.000 1.095 64 L CA 0.623 55.474 54.840 0.018 0.000 0.770 64 L CB 0.186 42.285 42.059 0.066 0.000 0.914 64 L HN 0.096 nan 8.230 nan 0.000 0.439 65 D N -0.887 119.514 120.400 0.001 0.000 2.351 65 D HA 0.137 4.777 4.640 0.001 0.000 0.235 65 D C -2.238 174.041 176.300 -0.036 0.000 1.331 65 D CA -1.337 52.653 54.000 -0.017 0.000 0.959 65 D CB 1.339 42.125 40.800 -0.022 0.000 1.432 65 D HN -0.165 nan 8.370 nan 0.000 0.544 66 P HA 0.148 nan 4.420 nan 0.000 0.255 66 P C 0.885 178.154 177.300 -0.050 0.000 1.301 66 P CA -0.016 63.062 63.100 -0.038 0.000 0.817 66 P CB 0.272 31.957 31.700 -0.026 0.000 1.259 67 R N -0.640 119.825 120.500 -0.059 0.000 2.119 67 R HA 0.066 4.406 4.340 0.001 0.000 0.222 67 R C 1.615 177.871 176.300 -0.073 0.000 1.088 67 R CA 0.513 56.579 56.100 -0.057 0.000 0.984 67 R CB -0.275 29.995 30.300 -0.050 0.000 0.884 67 R HN 0.168 nan 8.270 nan 0.000 0.447 68 S N 0.000 115.635 115.700 -0.109 0.000 0.000 68 S HA 0.000 4.470 4.470 0.001 0.000 0.000 68 S CA 0.000 58.118 58.200 -0.136 0.000 0.000 68 S CB 0.000 63.064 63.200 -0.227 0.000 0.000 68 S HN 0.000 nan 8.310 nan 0.000 0.000