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 1gq4_1_A DATA FIRST_RESID 10 DATA SEQUENCE MLPRLCCLEK GPNGYGFHLH GEKGKLGQYI RLVEPGSPAE KAGLLAGDRL DATA SEQUENCE VEVNGENVEK ETHQQVVSRI RAALNAVRLL VVDPENDSLL 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.294 176.300 -0.010 0.000 1.140 10 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 10 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 11 L N 4.960 126.176 121.223 -0.012 0.000 2.543 11 L HA 0.139 4.479 4.340 0.000 0.000 0.285 11 L C -1.802 175.058 176.870 -0.017 0.000 1.236 11 L CA -1.169 53.662 54.840 -0.015 0.000 0.871 11 L CB -0.485 41.564 42.059 -0.015 0.000 1.121 11 L HN 0.490 nan 8.230 nan 0.000 0.501 12 P HA 0.137 nan 4.420 nan 0.000 0.272 12 P C -0.505 176.778 177.300 -0.029 0.000 1.230 12 P CA -0.607 62.478 63.100 -0.025 0.000 0.788 12 P CB 0.467 32.149 31.700 -0.030 0.000 0.949 13 R N 1.315 121.795 120.500 -0.032 0.000 2.570 13 R HA 0.238 4.578 4.340 0.000 0.000 0.277 13 R C -0.794 175.477 176.300 -0.047 0.000 1.039 13 R CA -0.231 55.847 56.100 -0.037 0.000 1.065 13 R CB -0.188 30.089 30.300 -0.039 0.000 0.964 13 R HN 0.337 nan 8.270 nan 0.000 0.428 14 L N 5.975 127.171 121.223 -0.045 0.000 2.319 14 L HA 0.361 4.702 4.340 0.000 0.000 0.281 14 L C -1.409 175.427 176.870 -0.057 0.000 1.005 14 L CA -0.356 54.452 54.840 -0.053 0.000 0.828 14 L CB 1.285 43.319 42.059 -0.041 0.000 1.227 14 L HN 0.701 nan 8.230 nan 0.000 0.415 15 C N 4.148 123.401 119.300 -0.079 0.000 2.255 15 C HA 0.492 4.952 4.460 0.000 0.000 0.326 15 C C 0.107 175.048 174.990 -0.082 0.000 1.258 15 C CA -0.893 58.076 59.018 -0.083 0.000 1.676 15 C CB -0.390 27.278 27.740 -0.121 0.000 2.314 15 C HN 0.833 nan 8.230 nan 0.000 0.509 16 C N 5.187 124.457 119.300 -0.050 0.000 2.239 16 C HA 0.629 5.089 4.460 0.000 0.000 0.325 16 C C -0.147 174.837 174.990 -0.009 0.000 1.231 16 C CA -0.489 58.507 59.018 -0.035 0.000 1.652 16 C CB -1.200 26.529 27.740 -0.018 0.000 2.284 16 C HN 0.695 nan 8.230 nan 0.000 0.499 17 L N 3.841 125.058 121.223 -0.011 0.000 2.329 17 L HA 0.526 4.866 4.340 0.000 0.000 0.279 17 L C 0.189 177.168 176.870 0.182 0.000 1.014 17 L CA 0.003 54.890 54.840 0.078 0.000 0.814 17 L CB 0.833 42.924 42.059 0.054 0.000 1.257 17 L HN 0.507 nan 8.230 nan 0.000 0.424 18 E N 2.021 122.342 120.200 0.202 0.000 2.231 18 E HA 0.243 4.593 4.350 0.000 0.000 0.277 18 E C -0.607 176.132 176.600 0.232 0.000 0.999 18 E CA -0.692 55.827 56.400 0.198 0.000 0.827 18 E CB 1.936 31.696 29.700 0.101 0.000 1.101 18 E HN 0.331 nan 8.360 nan 0.000 0.393 19 K N 1.048 121.530 120.400 0.136 0.000 2.350 19 K HA 0.277 4.598 4.320 0.000 0.000 0.279 19 K C 0.246 176.774 176.600 -0.120 0.000 1.027 19 K CA -0.070 56.088 56.287 -0.216 0.000 0.969 19 K CB 0.623 32.904 32.500 -0.365 0.000 0.954 19 K HN 0.596 nan 8.250 nan 0.000 0.474 20 G N 3.063 111.776 108.800 -0.145 0.000 2.753 20 G HA2 0.293 4.253 3.960 0.000 0.000 0.285 20 G HA3 0.293 4.253 3.960 0.000 0.000 0.285 20 G C -1.889 172.954 174.900 -0.096 0.000 1.344 20 G CA -1.054 44.002 45.100 -0.073 0.000 1.050 20 G HN 0.484 nan 8.290 nan 0.000 0.532 21 P HA -0.042 nan 4.420 nan 0.000 0.221 21 P C 0.879 178.139 177.300 -0.067 0.000 1.150 21 P CA 0.972 64.039 63.100 -0.055 0.000 0.800 21 P CB 0.291 31.971 31.700 -0.032 0.000 0.787 22 N N -0.857 117.803 118.700 -0.067 0.000 2.328 22 N HA 0.212 4.952 4.740 0.000 0.000 0.247 22 N C 0.564 176.008 175.510 -0.109 0.000 1.165 22 N CA 0.357 53.365 53.050 -0.069 0.000 0.873 22 N CB 0.272 38.739 38.487 -0.034 0.000 1.125 22 N HN 0.004 nan 8.380 nan 0.000 0.513 23 G N 0.837 109.528 108.800 -0.182 0.000 2.499 23 G HA2 -0.349 3.611 3.960 0.000 0.000 0.232 23 G HA3 -0.349 3.611 3.960 0.000 0.000 0.232 23 G C -0.095 174.609 174.900 -0.326 0.000 1.251 23 G CA 0.041 44.942 45.100 -0.332 0.000 0.917 23 G HN 0.278 nan 8.290 nan 0.000 0.580 24 Y N 1.255 121.559 120.300 0.007 0.000 2.397 24 Y HA 0.384 4.934 4.550 -0.000 0.000 0.292 24 Y C 2.466 178.473 175.900 0.179 0.000 1.115 24 Y CA 1.595 59.770 58.100 0.124 0.000 1.208 24 Y CB 0.050 38.668 38.460 0.264 0.000 1.046 24 Y HN 2.078 nan 8.280 nan 0.000 0.552 25 G N 0.316 109.248 108.800 0.221 0.000 2.207 25 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 25 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 25 G C -0.383 174.720 174.900 0.338 0.000 1.053 25 G CA -0.017 45.208 45.100 0.208 0.000 0.764 25 G HN 0.415 nan 8.290 nan 0.000 0.495 26 F N -1.440 118.600 119.950 0.150 0.000 2.686 26 F HA 0.812 5.340 4.527 0.001 0.000 0.311 26 F C -0.433 175.483 175.800 0.193 0.000 1.128 26 F CA -1.843 56.270 58.000 0.189 0.000 0.946 26 F CB 0.926 40.014 39.000 0.148 0.000 1.336 26 F HN 0.131 nan 8.300 nan 0.000 0.457 27 H N 1.186 120.387 119.070 0.218 0.000 2.533 27 H HA 0.700 5.255 4.556 -0.000 0.000 0.343 27 H C -1.493 174.050 175.328 0.358 0.000 1.160 27 H CA -0.934 55.199 56.048 0.141 0.000 1.218 27 H CB 2.711 32.558 29.762 0.142 0.000 1.566 27 H HN 0.652 nan 8.280 nan 0.000 0.522 28 L N 2.394 123.861 121.223 0.405 0.000 2.365 28 L HA 0.293 4.633 4.340 0.000 0.000 0.273 28 L C -0.898 176.282 176.870 0.516 0.000 1.000 28 L CA -0.316 54.794 54.840 0.450 0.000 0.819 28 L CB 1.276 43.535 42.059 0.334 0.000 1.284 28 L HN 0.839 nan 8.230 nan 0.000 0.418 29 H N 1.641 120.905 119.070 0.322 0.000 3.016 29 H HA 0.839 5.395 4.556 0.000 0.000 0.362 29 H C -0.493 174.986 175.328 0.251 0.000 1.233 29 H CA -0.605 55.571 56.048 0.215 0.000 1.124 29 H CB 1.172 31.016 29.762 0.138 0.000 1.850 29 H HN 0.733 nan 8.280 nan 0.000 0.549 30 G N 0.034 108.900 108.800 0.110 0.000 2.522 30 G HA2 0.506 4.467 3.960 0.000 0.000 0.304 30 G HA3 0.506 4.467 3.960 0.000 0.000 0.304 30 G C -1.002 173.976 174.900 0.129 0.000 1.210 30 G CA -0.878 44.286 45.100 0.107 0.000 0.960 30 G HN 0.729 nan 8.290 nan 0.000 0.497 31 E N -0.379 119.884 120.200 0.104 0.000 2.274 31 E HA 0.491 4.841 4.350 0.000 0.000 0.269 31 E C -0.039 176.586 176.600 0.043 0.000 0.891 31 E CA -0.754 55.674 56.400 0.046 0.000 0.784 31 E CB 1.603 31.227 29.700 -0.127 0.000 1.225 31 E HN 0.631 nan 8.360 nan 0.000 0.412 32 K N 0.722 121.141 120.400 0.032 0.000 2.436 32 K HA 0.385 4.705 4.320 0.000 0.000 0.275 32 K C 1.056 177.666 176.600 0.017 0.000 0.999 32 K CA 0.452 56.754 56.287 0.024 0.000 0.980 32 K CB -0.018 nan 32.500 nan 0.000 0.919 32 K HN 0.917 nan 8.250 nan 0.000 0.484 33 G N -0.830 107.982 108.800 0.020 0.000 2.176 33 G HA2 -0.151 3.809 3.960 0.000 0.000 0.253 33 G HA3 -0.151 3.809 3.960 0.000 0.000 0.253 33 G C 0.170 175.085 174.900 0.025 0.000 0.979 33 G CA 1.517 46.627 45.100 0.017 0.000 0.641 33 G HN 1.938 nan 8.290 nan 0.000 0.530 34 K N -0.854 119.570 120.400 0.040 0.000 2.556 34 K HA 0.837 5.157 4.320 0.000 0.000 0.274 34 K C -0.462 176.196 176.600 0.096 0.000 0.966 34 K CA -0.608 55.718 56.287 0.065 0.000 0.865 34 K CB 1.161 33.701 32.500 0.066 0.000 1.444 34 K HN 0.785 nan 8.250 nan 0.000 0.433 35 L N 1.365 122.645 121.223 0.096 0.000 2.399 35 L HA 0.856 5.196 4.340 0.000 0.000 0.265 35 L C 1.068 177.997 176.870 0.098 0.000 1.089 35 L CA 0.624 55.511 54.840 0.077 0.000 0.802 35 L CB 1.327 43.411 42.059 0.041 0.000 1.180 35 L HN 1.383 nan 8.230 nan 0.000 0.454 36 G N 1.079 109.897 108.800 0.028 0.000 2.555 36 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 36 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 36 G C -1.644 173.159 174.900 -0.162 0.000 1.275 36 G CA -0.905 44.119 45.100 -0.126 0.000 0.871 36 G HN 0.377 nan 8.290 nan 0.000 0.603 37 Q N -0.651 118.922 119.800 -0.378 0.000 2.365 37 Q HA 0.701 5.041 4.340 0.000 0.000 0.269 37 Q C -1.291 174.380 176.000 -0.549 0.000 1.061 37 Q CA -0.475 55.182 55.803 -0.244 0.000 0.816 37 Q CB 2.231 30.937 28.738 -0.054 0.000 1.325 37 Q HN 0.573 nan 8.270 nan 0.000 0.446 38 Y N 0.379 120.579 120.300 -0.167 0.000 2.545 38 Y HA 0.438 4.988 4.550 0.000 0.000 0.348 38 Y C 0.266 176.185 175.900 0.032 0.000 1.002 38 Y CA -1.075 56.938 58.100 -0.146 0.000 1.039 38 Y CB 1.389 39.669 38.460 -0.301 0.000 1.271 38 Y HN 0.384 nan 8.280 nan 0.000 0.467 39 I N 2.912 123.624 120.570 0.238 0.000 2.581 39 I HA 0.393 4.564 4.170 0.000 0.000 0.288 39 I C 0.064 176.389 176.117 0.347 0.000 1.047 39 I CA -0.265 61.193 61.300 0.263 0.000 1.374 39 I CB 1.119 39.163 38.000 0.073 0.000 1.423 39 I HN 0.719 nan 8.210 nan 0.000 0.549 40 R N 5.562 126.289 120.500 0.377 0.000 2.680 40 R HA 0.449 4.790 4.340 0.000 0.000 0.269 40 R C -1.189 175.233 176.300 0.203 0.000 1.026 40 R CA -0.731 55.516 56.100 0.246 0.000 0.889 40 R CB 1.320 31.731 30.300 0.184 0.000 1.241 40 R HN 0.490 nan 8.270 nan 0.000 0.463 41 L N 2.005 123.275 121.223 0.079 0.000 3.826 41 L HA -0.165 4.175 4.340 0.000 0.000 0.566 41 L C -0.777 176.204 176.870 0.185 0.000 1.217 41 L CA 0.078 54.952 54.840 0.057 0.000 0.823 41 L CB -1.135 40.848 42.059 -0.127 0.000 1.381 41 L HN 0.345 nan 8.230 nan 0.000 0.825 42 V N 1.180 121.192 119.914 0.163 0.000 2.427 42 V HA 0.100 4.220 4.120 0.000 0.000 0.268 42 V C 0.937 177.113 176.094 0.137 0.000 1.046 42 V CA -0.117 62.294 62.300 0.185 0.000 0.970 42 V CB 1.477 33.375 31.823 0.124 0.000 1.001 42 V HN 0.427 nan 8.190 nan 0.000 0.476 43 E N 7.321 127.614 120.200 0.155 0.000 2.344 43 E HA 0.190 4.540 4.350 0.000 0.000 0.270 43 E C -2.378 174.273 176.600 0.086 0.000 1.021 43 E CA -1.756 54.710 56.400 0.110 0.000 0.887 43 E CB 0.946 30.714 29.700 0.112 0.000 0.997 43 E HN 0.438 nan 8.360 nan 0.000 0.429 44 P HA 0.021 nan 4.420 nan 0.000 0.265 44 P C 0.220 177.549 177.300 0.049 0.000 1.193 44 P CA 1.026 64.156 63.100 0.049 0.000 0.765 44 P CB 0.641 32.364 31.700 0.037 0.000 0.823 45 G N 1.685 110.512 108.800 0.046 0.000 2.162 45 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 45 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 45 G C 0.354 175.285 174.900 0.052 0.000 0.976 45 G CA 0.351 45.476 45.100 0.042 0.000 0.655 45 G HN 0.791 nan 8.290 nan 0.000 0.533 46 S N -0.377 115.365 115.700 0.071 0.000 2.672 46 S HA 0.701 5.171 4.470 0.000 0.000 0.276 46 S C -0.886 173.776 174.600 0.103 0.000 1.207 46 S CA -0.756 57.499 58.200 0.092 0.000 1.002 46 S CB 2.412 65.688 63.200 0.126 0.000 0.998 46 S HN -0.059 nan 8.310 nan 0.000 0.542 47 P HA -0.061 nan 4.420 nan 0.000 0.218 47 P C 1.529 178.911 177.300 0.136 0.000 1.148 47 P CA 1.857 65.041 63.100 0.140 0.000 0.822 47 P CB -0.255 31.569 31.700 0.208 0.000 0.784 48 A N 0.040 122.969 122.820 0.183 0.000 1.865 48 A HA -0.267 4.053 4.320 0.000 0.000 0.217 48 A C 2.373 179.991 177.584 0.058 0.000 1.191 48 A CA 1.921 54.031 52.037 0.122 0.000 0.623 48 A CB -1.389 17.753 19.000 0.237 0.000 0.826 48 A HN 0.196 nan 8.150 nan 0.000 0.444 49 E N -0.007 120.240 120.200 0.079 0.000 2.051 49 E HA -0.225 4.125 4.350 0.000 0.000 0.192 49 E C 1.944 178.565 176.600 0.034 0.000 0.991 49 E CA 1.454 57.885 56.400 0.050 0.000 0.799 49 E CB -0.136 29.598 29.700 0.056 0.000 0.748 49 E HN 0.613 nan 8.360 nan 0.000 0.449 50 K N -0.137 120.288 120.400 0.042 0.000 2.152 50 K HA -0.112 4.208 4.320 0.000 0.000 0.206 50 K C 1.924 178.536 176.600 0.019 0.000 1.048 50 K CA 1.034 57.340 56.287 0.031 0.000 0.933 50 K CB -0.059 32.464 32.500 0.039 0.000 0.721 50 K HN 0.105 nan 8.250 nan 0.000 0.447 51 A N 0.400 123.229 122.820 0.015 0.000 2.238 51 A HA 0.192 4.512 4.320 0.000 0.000 0.208 51 A C 1.372 178.943 177.584 -0.023 0.000 1.177 51 A CA 0.823 52.856 52.037 -0.006 0.000 0.804 51 A CB -0.184 18.806 19.000 -0.016 0.000 0.823 51 A HN 0.417 nan 8.150 nan 0.000 0.482 52 G N -1.270 107.519 108.800 -0.018 0.000 2.132 52 G HA2 -0.184 3.776 3.960 0.000 0.000 0.234 52 G HA3 -0.184 3.776 3.960 0.000 0.000 0.234 52 G C 0.080 174.955 174.900 -0.041 0.000 0.989 52 G CA 0.124 45.211 45.100 -0.022 0.000 0.676 52 G HN 0.402 nan 8.290 nan 0.000 0.522 53 L N 0.251 121.435 121.223 -0.064 0.000 2.426 53 L HA 0.552 4.892 4.340 0.000 0.000 0.271 53 L C 0.665 177.505 176.870 -0.050 0.000 1.169 53 L CA 0.053 54.831 54.840 -0.104 0.000 0.836 53 L CB 0.776 42.713 42.059 -0.203 0.000 1.112 53 L HN 0.166 nan 8.230 nan 0.000 0.465 54 L N 3.188 124.387 121.223 -0.040 0.000 2.408 54 L HA 0.513 4.853 4.340 0.000 0.000 0.268 54 L C 0.104 176.992 176.870 0.029 0.000 0.986 54 L CA -0.764 54.077 54.840 0.002 0.000 0.820 54 L CB 1.886 43.947 42.059 0.004 0.000 1.303 54 L HN 0.632 nan 8.230 nan 0.000 0.411 55 A N 1.471 124.324 122.820 0.055 0.000 2.546 55 A HA 0.441 4.761 4.320 0.000 0.000 0.243 55 A C 1.212 178.851 177.584 0.093 0.000 1.063 55 A CA 1.035 53.126 52.037 0.089 0.000 0.757 55 A CB -0.196 18.847 19.000 0.072 0.000 0.991 55 A HN 1.229 nan 8.150 nan 0.000 0.503 56 G N 1.920 110.807 108.800 0.145 0.000 2.258 56 G HA2 -0.195 3.765 3.960 0.000 0.000 0.233 56 G HA3 -0.195 3.765 3.960 0.000 0.000 0.233 56 G C 0.051 175.061 174.900 0.183 0.000 1.006 56 G CA 0.246 45.434 45.100 0.146 0.000 0.620 56 G HN 0.837 nan 8.290 nan 0.000 0.511 57 D N 0.798 121.271 120.400 0.122 0.000 2.472 57 D HA 0.354 4.994 4.640 0.000 0.000 0.237 57 D C 0.881 177.232 176.300 0.085 0.000 1.141 57 D CA 0.237 54.282 54.000 0.076 0.000 0.875 57 D CB 0.632 41.431 40.800 -0.003 0.000 1.192 57 D HN 0.546 nan 8.370 nan 0.000 0.450 58 R N 1.980 122.480 120.500 -0.000 0.000 2.368 58 R HA 0.347 4.688 4.340 0.000 0.000 0.302 58 R C -0.815 175.359 176.300 -0.211 0.000 1.002 58 R CA -0.821 55.130 56.100 -0.249 0.000 0.929 58 R CB 0.588 30.736 30.300 -0.253 0.000 1.073 58 R HN 0.242 nan 8.270 nan 0.000 0.464 59 L N 5.794 126.861 121.223 -0.260 0.000 2.281 59 L HA 0.193 4.533 4.340 0.000 0.000 0.285 59 L C -0.041 176.736 176.870 -0.155 0.000 1.074 59 L CA 0.315 55.053 54.840 -0.169 0.000 0.817 59 L CB 1.732 43.714 42.059 -0.129 0.000 1.168 59 L HN 0.664 nan 8.230 nan 0.000 0.434 60 V N 3.538 123.383 119.914 -0.116 0.000 2.788 60 V HA 0.277 4.398 4.120 0.000 0.000 0.241 60 V C 0.518 176.568 176.094 -0.073 0.000 1.083 60 V CA 0.523 62.768 62.300 -0.092 0.000 1.103 60 V CB -0.168 31.611 31.823 -0.074 0.000 0.800 60 V HN 0.791 nan 8.190 nan 0.000 0.476 61 E N -0.744 119.414 120.200 -0.071 0.000 2.356 61 E HA 0.586 4.936 4.350 0.000 0.000 0.275 61 E C -1.810 174.753 176.600 -0.062 0.000 0.904 61 E CA -0.447 55.918 56.400 -0.058 0.000 0.757 61 E CB 3.289 32.960 29.700 -0.049 0.000 1.232 61 E HN -0.033 nan 8.360 nan 0.000 0.442 62 V N 3.166 123.049 119.914 -0.052 0.000 2.407 62 V HA 0.207 4.327 4.120 0.000 0.000 0.291 62 V C -0.235 175.835 176.094 -0.041 0.000 1.018 62 V CA -0.927 61.342 62.300 -0.051 0.000 0.842 62 V CB 1.221 33.019 31.823 -0.041 0.000 0.996 62 V HN 0.744 nan 8.190 nan 0.000 0.426 63 N N 4.142 122.816 118.700 -0.044 0.000 2.725 63 N HA -0.209 4.531 4.740 0.000 0.000 0.251 63 N C 1.163 176.658 175.510 -0.026 0.000 1.031 63 N CA 1.535 54.566 53.050 -0.032 0.000 0.720 63 N CB -1.016 37.458 38.487 -0.022 0.000 0.930 63 N HN 1.550 nan 8.380 nan 0.000 0.543 64 G N -1.498 107.284 108.800 -0.030 0.000 2.162 64 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 64 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 64 G C -0.354 174.531 174.900 -0.024 0.000 0.976 64 G CA 0.580 45.665 45.100 -0.026 0.000 0.655 64 G HN 0.460 nan 8.290 nan 0.000 0.533 65 E N 0.186 120.370 120.200 -0.027 0.000 2.210 65 E HA 0.309 4.659 4.350 0.000 0.000 0.266 65 E C -0.432 176.150 176.600 -0.030 0.000 0.883 65 E CA -1.082 55.303 56.400 -0.025 0.000 0.761 65 E CB 1.274 30.961 29.700 -0.021 0.000 1.156 65 E HN 0.160 nan 8.360 nan 0.000 0.412 66 N N 1.978 120.661 118.700 -0.028 0.000 2.438 66 N HA -0.005 4.735 4.740 0.000 0.000 0.267 66 N C 0.281 175.771 175.510 -0.035 0.000 1.222 66 N CA 0.114 53.145 53.050 -0.032 0.000 0.930 66 N CB 0.575 39.046 38.487 -0.027 0.000 1.083 66 N HN 0.320 nan 8.380 nan 0.000 0.476 67 V N 1.102 120.989 119.914 -0.045 0.000 3.159 67 V HA 0.277 4.397 4.120 0.000 0.000 0.333 67 V C 1.452 177.511 176.094 -0.059 0.000 1.424 67 V CA -0.159 62.113 62.300 -0.047 0.000 1.125 67 V CB -0.066 31.726 31.823 -0.051 0.000 1.075 67 V HN 0.538 nan 8.190 nan 0.000 0.482 68 E N 2.851 123.015 120.200 -0.059 0.000 2.114 68 E HA -0.220 4.131 4.350 0.000 0.000 0.199 68 E C 1.629 178.190 176.600 -0.064 0.000 1.008 68 E CA 2.182 58.540 56.400 -0.070 0.000 0.810 68 E CB -0.038 29.630 29.700 -0.053 0.000 0.739 68 E HN 0.743 nan 8.360 nan 0.000 0.456 69 K N -0.121 120.255 120.400 -0.039 0.000 2.592 69 K HA 0.208 4.528 4.320 0.000 0.000 0.203 69 K C -0.508 176.085 176.600 -0.012 0.000 1.070 69 K CA -0.204 56.070 56.287 -0.022 0.000 1.062 69 K CB 0.996 33.489 32.500 -0.011 0.000 0.814 69 K HN 0.083 nan 8.250 nan 0.000 0.502 70 E N 1.849 122.038 120.200 -0.018 0.000 2.371 70 E HA 0.035 4.385 4.350 0.000 0.000 0.257 70 E C 0.281 176.885 176.600 0.007 0.000 1.134 70 E CA -0.017 56.379 56.400 -0.008 0.000 0.919 70 E CB 0.861 30.550 29.700 -0.017 0.000 1.025 70 E HN 0.142 nan 8.360 nan 0.000 0.438 71 T N -1.532 113.033 114.554 0.018 0.000 2.860 71 T HA -0.051 4.299 4.350 0.000 0.000 0.299 71 T C 1.091 175.829 174.700 0.063 0.000 1.045 71 T CA -0.174 61.956 62.100 0.049 0.000 1.071 71 T CB 0.809 69.705 68.868 0.047 0.000 0.985 71 T HN 0.597 nan 8.240 nan 0.000 0.537 72 H N 0.967 120.048 119.070 0.018 0.000 2.319 72 H HA -0.137 4.420 4.556 0.000 0.000 0.297 72 H C 2.260 177.601 175.328 0.022 0.000 1.097 72 H CA 2.581 58.645 56.048 0.027 0.000 1.285 72 H CB -0.157 29.631 29.762 0.043 0.000 1.368 72 H HN 0.764 nan 8.280 nan 0.000 0.495 73 Q N -0.223 119.580 119.800 0.005 0.000 2.084 73 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 73 Q C 2.458 178.411 176.000 -0.079 0.000 0.978 73 Q CA 1.565 57.334 55.803 -0.057 0.000 0.844 73 Q CB -0.084 28.664 28.738 0.017 0.000 0.898 73 Q HN 0.681 nan 8.270 nan 0.000 0.426 74 Q N -0.006 119.768 119.800 -0.044 0.000 2.084 74 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 74 Q C 2.252 178.218 176.000 -0.058 0.000 0.978 74 Q CA 1.508 57.288 55.803 -0.038 0.000 0.844 74 Q CB 0.006 28.732 28.738 -0.020 0.000 0.898 74 Q HN 0.223 nan 8.270 nan 0.000 0.426 75 V N 0.015 119.881 119.914 -0.079 0.000 2.358 75 V HA -0.196 3.924 4.120 0.000 0.000 0.246 75 V C 2.232 178.269 176.094 -0.096 0.000 1.047 75 V CA 1.239 63.493 62.300 -0.077 0.000 1.035 75 V CB -0.440 31.342 31.823 -0.068 0.000 0.658 75 V HN 0.165 nan 8.190 nan 0.000 0.452 76 V N 0.018 119.823 119.914 -0.182 0.000 2.343 76 V HA -0.250 3.870 4.120 0.000 0.000 0.247 76 V C 2.600 178.642 176.094 -0.087 0.000 1.051 76 V CA 2.377 64.575 62.300 -0.169 0.000 1.036 76 V CB -0.683 30.968 31.823 -0.287 0.000 0.654 76 V HN 0.552 nan 8.190 nan 0.000 0.451 77 S N -0.540 115.115 115.700 -0.075 0.000 2.368 77 S HA -0.191 4.279 4.470 0.000 0.000 0.225 77 S C 2.083 176.670 174.600 -0.022 0.000 1.030 77 S CA 1.462 59.639 58.200 -0.039 0.000 0.999 77 S CB -0.299 62.882 63.200 -0.032 0.000 0.844 77 S HN 0.549 nan 8.310 nan 0.000 0.459 78 R N 0.423 120.908 120.500 -0.025 0.000 2.115 78 R HA 0.069 4.410 4.340 0.000 0.000 0.230 78 R C 2.097 178.397 176.300 -0.000 0.000 1.111 78 R CA 1.115 57.207 56.100 -0.014 0.000 0.976 78 R CB -0.390 29.897 30.300 -0.021 0.000 0.870 78 R HN 0.403 nan 8.270 nan 0.000 0.445 79 I N 0.185 120.758 120.570 0.004 0.000 2.233 79 I HA -0.219 3.951 4.170 0.000 0.000 0.243 79 I C 2.381 178.552 176.117 0.091 0.000 1.093 79 I CA 1.258 62.577 61.300 0.031 0.000 1.380 79 I CB -0.143 37.887 38.000 0.051 0.000 1.067 79 I HN 0.075 nan 8.210 nan 0.000 0.413 80 R N 0.822 121.360 120.500 0.062 0.000 2.115 80 R HA 0.018 4.358 4.340 0.000 0.000 0.226 80 R C 1.602 177.935 176.300 0.055 0.000 1.100 80 R CA 0.667 56.807 56.100 0.068 0.000 0.980 80 R CB -0.372 29.936 30.300 0.014 0.000 0.875 80 R HN 0.383 nan 8.270 nan 0.000 0.445 81 A N 0.857 123.696 122.820 0.033 0.000 5.519 81 A HA -0.310 4.010 4.320 0.000 0.000 0.421 81 A C 1.017 178.614 177.584 0.021 0.000 1.640 81 A CA 1.877 53.928 52.037 0.023 0.000 1.116 81 A CB -1.390 17.626 19.000 0.028 0.000 1.482 81 A HN 0.521 nan 8.150 nan 0.000 0.506 82 A N -1.913 120.921 122.820 0.022 0.000 2.594 82 A HA 0.593 4.913 4.320 0.000 0.000 0.292 82 A C 0.126 177.725 177.584 0.025 0.000 1.026 82 A CA 0.156 52.204 52.037 0.017 0.000 0.983 82 A CB -0.181 18.824 19.000 0.010 0.000 1.233 82 A HN 0.752 nan 8.150 nan 0.000 0.519 83 L N -1.377 119.872 121.223 0.043 0.000 2.332 83 L HA 0.518 4.858 4.340 0.000 0.000 0.269 83 L C 0.668 177.587 176.870 0.082 0.000 1.016 83 L CA -0.813 54.060 54.840 0.056 0.000 0.809 83 L CB 1.288 43.384 42.059 0.062 0.000 1.280 83 L HN 0.151 nan 8.230 nan 0.000 0.447 84 N N 0.168 118.916 118.700 0.080 0.000 2.275 84 N HA 0.485 5.225 4.740 0.000 0.000 0.236 84 N C -0.929 174.678 175.510 0.161 0.000 1.154 84 N CA -0.011 53.088 53.050 0.081 0.000 0.866 84 N CB 0.854 39.358 38.487 0.029 0.000 1.093 84 N HN 0.691 nan 8.380 nan 0.000 0.515 85 A N -0.746 122.202 122.820 0.214 0.000 2.594 85 A HA 0.732 5.053 4.320 0.000 0.000 0.295 85 A C -1.645 176.013 177.584 0.123 0.000 1.071 85 A CA -0.616 51.547 52.037 0.210 0.000 0.685 85 A CB 1.562 20.627 19.000 0.108 0.000 1.285 85 A HN -0.009 nan 8.150 nan 0.000 0.405 86 V N 1.424 121.330 119.914 -0.013 0.000 3.012 86 V HA 0.695 4.815 4.120 0.000 0.000 0.307 86 V C -1.321 174.697 176.094 -0.127 0.000 1.166 86 V CA -0.736 61.486 62.300 -0.129 0.000 0.974 86 V CB 2.232 33.859 31.823 -0.326 0.000 1.040 86 V HN 0.950 nan 8.190 nan 0.000 0.428 87 R N 5.974 126.417 120.500 -0.094 0.000 2.310 87 R HA 0.647 4.988 4.340 0.000 0.000 0.324 87 R C -1.372 174.867 176.300 -0.100 0.000 0.955 87 R CA -0.539 55.510 56.100 -0.084 0.000 0.830 87 R CB 1.531 31.799 30.300 -0.053 0.000 1.154 87 R HN 0.571 nan 8.270 nan 0.000 0.458 88 L N 4.573 125.721 121.223 -0.124 0.000 2.298 88 L HA 0.412 4.752 4.340 0.000 0.000 0.284 88 L C -0.652 176.150 176.870 -0.113 0.000 1.013 88 L CA -0.989 53.770 54.840 -0.136 0.000 0.824 88 L CB 1.404 43.338 42.059 -0.209 0.000 1.221 88 L HN 0.323 nan 8.230 nan 0.000 0.418 89 L N 5.927 127.094 121.223 -0.093 0.000 2.264 89 L HA 0.602 4.942 4.340 0.000 0.000 0.289 89 L C -0.196 176.622 176.870 -0.086 0.000 1.044 89 L CA -0.156 54.637 54.840 -0.078 0.000 0.807 89 L CB 1.402 43.424 42.059 -0.061 0.000 1.192 89 L HN 0.420 nan 8.230 nan 0.000 0.425 90 V N 3.717 123.582 119.914 -0.082 0.000 3.001 90 V HA 0.947 5.067 4.120 0.000 0.000 0.314 90 V C -0.632 175.428 176.094 -0.057 0.000 1.099 90 V CA -0.536 61.714 62.300 -0.082 0.000 0.989 90 V CB 1.773 33.538 31.823 -0.097 0.000 1.040 90 V HN 0.691 nan 8.190 nan 0.000 0.434 91 V N -1.243 118.643 119.914 -0.047 0.000 3.078 91 V HA 0.712 4.832 4.120 0.000 0.000 0.311 91 V C -1.003 175.090 176.094 -0.001 0.000 1.138 91 V CA -0.481 61.805 62.300 -0.024 0.000 1.007 91 V CB 1.944 33.754 31.823 -0.022 0.000 1.045 91 V HN 1.058 nan 8.190 nan 0.000 0.432 92 D N 3.125 123.531 120.400 0.010 0.000 2.339 92 D HA 0.462 5.102 4.640 0.000 0.000 0.241 92 D C -1.729 174.595 176.300 0.041 0.000 1.183 92 D CA -2.161 51.857 54.000 0.029 0.000 0.859 92 D CB 2.029 42.840 40.800 0.019 0.000 1.067 92 D HN 0.398 nan 8.370 nan 0.000 0.484 93 P HA -0.080 nan 4.420 nan 0.000 0.225 93 P C 0.586 177.918 177.300 0.052 0.000 1.148 93 P CA 0.886 64.036 63.100 0.084 0.000 0.779 93 P CB 0.296 32.094 31.700 0.165 0.000 0.780 94 E N -0.925 119.299 120.200 0.039 0.000 2.285 94 E HA -0.113 4.237 4.350 0.000 0.000 0.194 94 E C 1.522 178.132 176.600 0.018 0.000 0.997 94 E CA 0.647 57.062 56.400 0.024 0.000 0.845 94 E CB -0.359 29.352 29.700 0.018 0.000 0.782 94 E HN 0.236 nan 8.360 nan 0.000 0.491 95 N N 0.374 119.084 118.700 0.018 0.000 2.294 95 N HA -0.044 4.696 4.740 0.000 0.000 0.186 95 N C -0.833 174.683 175.510 0.010 0.000 1.107 95 N CA 0.198 53.255 53.050 0.011 0.000 0.884 95 N CB 0.867 39.359 38.487 0.009 0.000 1.030 95 N HN -0.068 nan 8.380 nan 0.000 0.482 96 D N -0.243 120.165 120.400 0.014 0.000 2.896 96 D HA 0.358 4.998 4.640 0.000 0.000 0.241 96 D C -1.349 174.959 176.300 0.014 0.000 1.188 96 D CA -0.194 53.812 54.000 0.009 0.000 0.879 96 D CB 1.823 42.624 40.800 0.003 0.000 1.553 96 D HN -0.029 nan 8.370 nan 0.000 0.515 97 S N 1.768 117.474 115.700 0.010 0.000 2.570 97 S HA 0.487 4.957 4.470 0.000 0.000 0.286 97 S C -0.785 173.818 174.600 0.005 0.000 1.099 97 S CA -0.699 57.509 58.200 0.012 0.000 0.913 97 S CB 1.871 65.079 63.200 0.013 0.000 1.085 97 S HN 0.492 nan 8.310 nan 0.000 0.480 98 L N 3.483 124.709 121.223 0.005 0.000 2.289 98 L HA 0.602 4.942 4.340 0.000 0.000 0.285 98 L C -1.137 175.734 176.870 0.002 0.000 1.049 98 L CA -0.149 54.691 54.840 -0.001 0.000 0.804 98 L CB 0.264 42.321 42.059 -0.004 0.000 1.195 98 L HN 0.475 nan 8.230 nan 0.000 0.428 99 L N 0.000 121.223 121.223 -0.000 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.840 54.840 0.001 0.000 0.813 99 L CB 0.000 42.059 42.059 0.000 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502