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 2gzv_1_A DATA FIRST_RESID 17 DATA SEQUENCE SMVPGKVTLQ KDAQNLIGIS IGGGAQXXPC LYIVQVFDNT PAALDGTVAA DATA SEQUENCE GDEITGVNGR SIKGKTKVEV AKMIQEVKGE VTIHYNKLQY YKV 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.617 174.600 0.028 0.000 1.055 17 S CA 0.000 58.208 58.200 0.014 0.000 1.107 17 S CB 0.000 63.205 63.200 0.009 0.000 0.593 18 M N 1.718 121.344 119.600 0.044 0.000 2.207 18 M HA 0.256 4.737 4.480 0.000 0.000 0.311 18 M C -0.172 176.179 176.300 0.086 0.000 1.127 18 M CA -0.087 55.251 55.300 0.063 0.000 1.181 18 M CB 0.211 32.853 32.600 0.069 0.000 1.409 18 M HN 0.413 nan 8.290 nan 0.000 0.461 19 V N 2.231 122.203 119.914 0.096 0.000 2.607 19 V HA 0.256 4.376 4.120 0.000 0.000 0.289 19 V C -2.061 174.109 176.094 0.126 0.000 1.053 19 V CA -1.586 60.764 62.300 0.082 0.000 0.996 19 V CB 0.832 32.686 31.823 0.050 0.000 0.995 19 V HN 0.676 nan 8.190 nan 0.000 0.476 20 P HA 0.449 nan 4.420 nan 0.000 0.269 20 P C 0.310 177.459 177.300 -0.251 0.000 1.215 20 P CA 0.494 63.561 63.100 -0.054 0.000 0.780 20 P CB 0.697 32.368 31.700 -0.049 0.000 0.898 21 G N 0.437 108.787 108.800 -0.750 0.000 2.485 21 G HA2 0.490 4.450 3.960 0.000 0.000 0.182 21 G HA3 0.490 4.450 3.960 0.000 0.000 0.182 21 G C -1.814 172.540 174.900 -0.909 0.000 1.172 21 G CA -0.644 44.095 45.100 -0.601 0.000 0.996 21 G HN 0.685 nan 8.290 nan 0.000 0.496 22 K N -1.626 118.477 120.400 -0.495 0.000 2.532 22 K HA 0.789 5.109 4.320 0.000 0.000 0.265 22 K C -2.045 174.558 176.600 0.005 0.000 0.948 22 K CA -0.950 55.139 56.287 -0.329 0.000 0.842 22 K CB 2.669 34.788 32.500 -0.635 0.000 1.392 22 K HN 1.219 nan 8.250 nan 0.000 0.436 23 V N 0.996 120.957 119.914 0.078 0.000 2.808 23 V HA 0.454 4.574 4.120 0.000 0.000 0.308 23 V C -1.479 174.623 176.094 0.012 0.000 1.099 23 V CA -0.212 62.132 62.300 0.073 0.000 0.920 23 V CB 2.407 34.301 31.823 0.119 0.000 1.014 23 V HN 0.937 nan 8.190 nan 0.000 0.425 24 T N 8.216 122.770 114.554 0.000 0.000 2.738 24 T HA 0.559 4.909 4.350 0.000 0.000 0.298 24 T C -0.338 174.368 174.700 0.010 0.000 0.962 24 T CA -0.056 62.044 62.100 0.000 0.000 0.972 24 T CB 0.329 69.195 68.868 -0.004 0.000 0.928 24 T HN 0.499 nan 8.240 nan 0.000 0.474 25 L N 3.207 124.439 121.223 0.015 0.000 2.317 25 L HA 0.471 4.811 4.340 0.000 0.000 0.281 25 L C 0.523 177.400 176.870 0.012 0.000 1.024 25 L CA -0.868 53.980 54.840 0.014 0.000 0.810 25 L CB 1.702 43.771 42.059 0.018 0.000 1.240 25 L HN 0.509 nan 8.230 nan 0.000 0.427 26 Q N 3.620 123.426 119.800 0.009 0.000 2.288 26 Q HA 0.152 4.493 4.340 0.000 0.000 0.258 26 Q C -0.688 175.316 176.000 0.006 0.000 0.957 26 Q CA -0.753 55.054 55.803 0.007 0.000 0.919 26 Q CB 0.959 29.701 28.738 0.005 0.000 1.185 26 Q HN 0.337 nan 8.270 nan 0.000 0.408 27 K N 3.235 123.638 120.400 0.005 0.000 2.448 27 K HA -0.020 4.300 4.320 0.000 0.000 0.278 27 K C -0.065 176.534 176.600 -0.002 0.000 1.009 27 K CA 0.135 56.423 56.287 0.001 0.000 0.995 27 K CB 0.339 32.839 32.500 -0.000 0.000 0.917 27 K HN 0.737 nan 8.250 nan 0.000 0.481 28 D N 0.602 120.999 120.400 -0.005 0.000 2.447 28 D HA 0.113 4.753 4.640 0.000 0.000 0.265 28 D C 0.764 177.058 176.300 -0.011 0.000 1.250 28 D CA -0.328 53.668 54.000 -0.007 0.000 1.046 28 D CB 0.290 41.086 40.800 -0.008 0.000 1.095 28 D HN 0.302 nan 8.370 nan 0.000 0.555 29 A N -1.334 121.479 122.820 -0.011 0.000 2.168 29 A HA -0.055 4.265 4.320 0.000 0.000 0.215 29 A C 1.778 179.352 177.584 -0.017 0.000 1.152 29 A CA 0.753 52.782 52.037 -0.012 0.000 0.716 29 A CB -0.534 18.460 19.000 -0.010 0.000 0.794 29 A HN 0.386 nan 8.150 nan 0.000 0.465 30 Q N -0.684 119.101 119.800 -0.024 0.000 2.246 30 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 30 Q C 0.463 176.444 176.000 -0.033 0.000 0.883 30 Q CA 0.267 56.050 55.803 -0.032 0.000 0.952 30 Q CB -0.646 28.064 28.738 -0.045 0.000 1.078 30 Q HN 0.913 nan 8.270 nan 0.000 0.493 31 N N 0.170 118.856 118.700 -0.024 0.000 2.740 31 N HA -0.188 4.552 4.740 0.000 0.000 0.248 31 N C -1.060 174.435 175.510 -0.026 0.000 1.062 31 N CA 0.508 53.545 53.050 -0.021 0.000 0.704 31 N CB -1.591 36.885 38.487 -0.019 0.000 0.968 31 N HN 0.505 nan 8.380 nan 0.000 0.547 32 L N 0.343 121.549 121.223 -0.028 0.000 2.370 32 L HA 0.505 4.845 4.340 0.000 0.000 0.266 32 L C 1.809 178.671 176.870 -0.012 0.000 1.002 32 L CA -0.968 53.852 54.840 -0.033 0.000 0.818 32 L CB 1.521 43.541 42.059 -0.066 0.000 1.325 32 L HN 0.184 nan 8.230 nan 0.000 0.418 33 I N -1.330 119.241 120.570 0.002 0.000 3.228 33 I HA 0.381 4.551 4.170 0.000 0.000 0.279 33 I C 1.002 177.143 176.117 0.040 0.000 1.221 33 I CA 0.640 61.952 61.300 0.020 0.000 1.458 33 I CB 0.342 38.358 38.000 0.027 0.000 1.105 33 I HN 0.848 nan 8.210 nan 0.000 0.445 34 G N 3.035 111.866 108.800 0.052 0.000 2.173 34 G HA2 -0.125 3.835 3.960 0.000 0.000 0.174 34 G HA3 -0.125 3.835 3.960 0.000 0.000 0.174 34 G C -0.086 174.989 174.900 0.291 0.000 1.025 34 G CA 0.101 45.284 45.100 0.139 0.000 0.706 34 G HN 0.704 nan 8.290 nan 0.000 0.499 35 I N -2.787 117.921 120.570 0.230 0.000 2.785 35 I HA 0.898 5.068 4.170 0.000 0.000 0.302 35 I C -0.140 176.148 176.117 0.285 0.000 1.069 35 I CA -1.255 60.196 61.300 0.251 0.000 1.045 35 I CB 2.300 40.368 38.000 0.114 0.000 1.236 35 I HN -0.038 nan 8.210 nan 0.000 0.429 36 S N 4.880 120.760 115.700 0.299 0.000 2.525 36 S HA 0.705 5.175 4.470 0.000 0.000 0.290 36 S C -0.281 174.369 174.600 0.084 0.000 1.152 36 S CA -0.704 57.623 58.200 0.212 0.000 1.072 36 S CB 1.356 64.704 63.200 0.247 0.000 1.027 36 S HN 0.626 nan 8.310 nan 0.000 0.500 37 I N -0.030 120.556 120.570 0.027 0.000 2.569 37 I HA 0.995 5.165 4.170 0.000 0.000 0.296 37 I C 0.150 176.183 176.117 -0.140 0.000 1.028 37 I CA -0.644 60.626 61.300 -0.051 0.000 1.082 37 I CB 1.689 39.666 38.000 -0.038 0.000 1.264 37 I HN 0.681 nan 8.210 nan 0.000 0.429 38 G N 2.529 111.123 108.800 -0.343 0.000 3.135 38 G HA2 0.813 4.773 3.960 0.000 0.000 0.278 38 G HA3 0.813 4.773 3.960 0.000 0.000 0.278 38 G C -0.193 174.163 174.900 -0.907 0.000 1.302 38 G CA -0.559 44.246 45.100 -0.492 0.000 0.880 38 G HN 1.468 nan 8.290 nan 0.000 0.574 39 G N -1.506 106.772 108.800 -0.871 0.000 2.484 39 G HA2 0.395 4.355 3.960 0.000 0.000 0.225 39 G HA3 0.395 4.355 3.960 0.000 0.000 0.225 39 G C 1.262 176.079 174.900 -0.138 0.000 1.250 39 G CA 1.251 46.068 45.100 -0.472 0.000 0.926 39 G HN 2.664 nan 8.290 nan 0.000 0.581 40 G N -0.801 107.970 108.800 -0.048 0.000 2.198 40 G HA2 0.258 4.218 3.960 0.000 0.000 0.260 40 G HA3 0.258 4.218 3.960 0.000 0.000 0.260 40 G C 1.054 175.962 174.900 0.013 0.000 1.025 40 G CA 1.161 46.252 45.100 -0.016 0.000 0.769 40 G HN 2.529 nan 8.290 nan 0.000 0.507 41 A N -1.045 121.803 122.820 0.047 0.000 2.429 41 A HA 0.763 5.083 4.320 0.000 0.000 0.242 41 A C 1.052 178.659 177.584 0.038 0.000 1.088 41 A CA 1.486 53.553 52.037 0.051 0.000 0.784 41 A CB 0.034 19.081 19.000 0.077 0.000 1.038 41 A HN 2.174 nan 8.150 nan 0.000 0.501 46 C N 2.173 121.513 119.300 0.066 0.000 2.652 46 C HA 0.486 4.946 4.460 0.000 0.000 0.412 46 C C 0.697 175.744 174.990 0.095 0.000 1.294 46 C CA -0.146 58.925 59.018 0.089 0.000 2.127 46 C CB -0.302 27.508 27.740 0.117 0.000 2.691 46 C HN 0.197 nan 8.230 nan 0.000 0.615 47 L N 2.942 124.209 121.223 0.072 0.000 2.342 47 L HA 0.683 5.023 4.340 0.000 0.000 0.271 47 L C -0.610 176.312 176.870 0.086 0.000 1.008 47 L CA -0.569 54.258 54.840 -0.022 0.000 0.818 47 L CB 1.323 43.360 42.059 -0.036 0.000 1.296 47 L HN 0.806 nan 8.230 nan 0.000 0.427 48 Y N -0.204 120.117 120.300 0.035 0.000 2.588 48 Y HA 0.620 5.170 4.550 0.000 0.000 0.343 48 Y C -0.630 175.287 175.900 0.028 0.000 1.065 48 Y CA -1.354 56.767 58.100 0.034 0.000 1.038 48 Y CB 0.916 39.392 38.460 0.026 0.000 1.297 48 Y HN 0.262 nan 8.280 nan 0.000 0.467 49 I N 2.615 123.324 120.570 0.232 0.000 2.471 49 I HA 0.064 4.234 4.170 0.000 0.000 0.286 49 I C 0.382 176.621 176.117 0.203 0.000 1.079 49 I CA -0.189 61.195 61.300 0.140 0.000 1.398 49 I CB 1.259 39.305 38.000 0.076 0.000 1.403 49 I HN 0.716 nan 8.210 nan 0.000 0.530 50 V N 4.997 124.992 119.914 0.135 0.000 2.685 50 V HA 0.006 4.126 4.120 0.000 0.000 0.244 50 V C 0.492 176.581 176.094 -0.009 0.000 1.054 50 V CA 0.974 63.347 62.300 0.122 0.000 1.076 50 V CB -0.069 31.809 31.823 0.092 0.000 0.725 50 V HN 0.826 nan 8.190 nan 0.000 0.467 51 Q N -0.638 119.119 119.800 -0.073 0.000 2.353 51 Q HA 0.517 4.857 4.340 0.000 0.000 0.275 51 Q C -2.102 173.742 176.000 -0.261 0.000 1.029 51 Q CA -0.328 55.317 55.803 -0.263 0.000 0.848 51 Q CB 2.863 31.296 28.738 -0.508 0.000 1.390 51 Q HN 0.102 nan 8.270 nan 0.000 0.401 52 V N 3.965 123.708 119.914 -0.284 0.000 2.384 52 V HA 0.470 4.590 4.120 0.000 0.000 0.287 52 V C -0.731 175.217 176.094 -0.245 0.000 1.020 52 V CA -0.453 61.755 62.300 -0.155 0.000 0.850 52 V CB 0.840 32.610 31.823 -0.088 0.000 0.987 52 V HN 0.629 nan 8.190 nan 0.000 0.436 53 F N 2.194 122.134 119.950 -0.017 0.000 2.396 53 F HA 0.355 4.882 4.527 0.000 0.000 0.343 53 F C 0.939 176.730 175.800 -0.015 0.000 1.104 53 F CA -0.513 57.478 58.000 -0.014 0.000 1.161 53 F CB 0.629 39.622 39.000 -0.011 0.000 1.146 53 F HN 0.456 nan 8.300 nan 0.000 0.522 54 D N 3.362 123.842 120.400 0.133 0.000 2.488 54 D HA -0.029 4.611 4.640 0.000 0.000 0.238 54 D C 0.586 176.934 176.300 0.081 0.000 1.138 54 D CA 0.731 54.775 54.000 0.073 0.000 0.873 54 D CB 0.217 41.047 40.800 0.050 0.000 1.183 54 D HN 0.522 nan 8.370 nan 0.000 0.458 55 N N -0.486 118.243 118.700 0.047 0.000 2.878 55 N HA -0.168 4.572 4.740 0.000 0.000 0.247 55 N C 0.143 175.673 175.510 0.033 0.000 1.021 55 N CA 1.227 54.296 53.050 0.032 0.000 0.873 55 N CB -1.568 36.935 38.487 0.026 0.000 1.128 55 N HN 0.636 nan 8.380 nan 0.000 0.571 56 T N -2.600 111.984 114.554 0.050 0.000 2.847 56 T HA 0.431 4.781 4.350 0.000 0.000 0.279 56 T C -1.525 173.194 174.700 0.031 0.000 0.984 56 T CA -1.374 60.752 62.100 0.044 0.000 0.988 56 T CB 2.006 70.920 68.868 0.075 0.000 1.040 56 T HN -0.296 nan 8.240 nan 0.000 0.528 57 P HA -0.098 nan 4.420 nan 0.000 0.216 57 P C 1.676 178.984 177.300 0.014 0.000 1.153 57 P CA 1.761 64.870 63.100 0.015 0.000 0.858 57 P CB -0.349 31.359 31.700 0.013 0.000 0.789 58 A N -0.282 122.552 122.820 0.023 0.000 1.902 58 A HA -0.126 4.194 4.320 0.000 0.000 0.217 58 A C 2.313 179.895 177.584 -0.003 0.000 1.181 58 A CA 2.164 54.207 52.037 0.010 0.000 0.623 58 A CB -1.575 17.440 19.000 0.026 0.000 0.818 58 A HN 0.207 nan 8.150 nan 0.000 0.443 59 A N -0.293 122.535 122.820 0.012 0.000 1.898 59 A HA 0.023 4.343 4.320 0.000 0.000 0.216 59 A C 2.141 179.722 177.584 -0.006 0.000 1.181 59 A CA 1.357 53.394 52.037 -0.000 0.000 0.620 59 A CB -0.603 18.407 19.000 0.016 0.000 0.819 59 A HN 0.457 nan 8.150 nan 0.000 0.442 60 L N -0.522 120.702 121.223 0.002 0.000 2.079 60 L HA -0.219 4.121 4.340 0.000 0.000 0.210 60 L C 2.335 179.201 176.870 -0.007 0.000 1.081 60 L CA 1.919 56.758 54.840 -0.001 0.000 0.752 60 L CB -0.497 41.564 42.059 0.003 0.000 0.896 60 L HN 0.551 nan 8.230 nan 0.000 0.433 61 D N -0.568 119.826 120.400 -0.010 0.000 2.194 61 D HA -0.051 4.589 4.640 0.000 0.000 0.204 61 D C 1.682 177.967 176.300 -0.026 0.000 0.964 61 D CA 1.210 55.202 54.000 -0.014 0.000 0.846 61 D CB 0.189 40.981 40.800 -0.014 0.000 0.962 61 D HN 0.272 nan 8.370 nan 0.000 0.490 62 G N -1.080 107.698 108.800 -0.037 0.000 2.179 62 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 62 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 62 G C 1.256 176.112 174.900 -0.074 0.000 0.977 62 G CA 1.050 46.122 45.100 -0.047 0.000 0.641 62 G HN 0.402 nan 8.290 nan 0.000 0.533 63 T N -0.116 114.378 114.554 -0.101 0.000 2.781 63 T HA 0.256 4.606 4.350 0.000 0.000 0.252 63 T C 1.687 176.212 174.700 -0.292 0.000 1.039 63 T CA 1.357 63.355 62.100 -0.169 0.000 1.147 63 T CB -0.292 68.478 68.868 -0.163 0.000 0.865 63 T HN 1.358 nan 8.240 nan 0.000 0.423 64 V N 0.099 119.833 119.914 -0.300 0.000 2.953 64 V HA 0.829 4.949 4.120 0.000 0.000 0.304 64 V C -0.308 175.677 176.094 -0.182 0.000 1.073 64 V CA -1.222 60.883 62.300 -0.326 0.000 1.064 64 V CB 0.739 32.411 31.823 -0.252 0.000 1.047 64 V HN 0.454 nan 8.190 nan 0.000 0.478 65 A N 2.470 125.199 122.820 -0.152 0.000 2.587 65 A HA 0.910 5.230 4.320 0.000 0.000 0.293 65 A C 0.013 177.546 177.584 -0.086 0.000 1.087 65 A CA -0.563 51.406 52.037 -0.113 0.000 0.692 65 A CB 1.194 20.125 19.000 -0.114 0.000 1.291 65 A HN 2.397 nan 8.150 nan 0.000 0.407 66 A N -0.135 122.627 122.820 -0.096 0.000 2.567 66 A HA 0.472 4.792 4.320 0.000 0.000 0.240 66 A C 1.627 179.158 177.584 -0.090 0.000 1.053 66 A CA 1.371 53.361 52.037 -0.078 0.000 0.755 66 A CB -0.687 18.246 19.000 -0.111 0.000 0.978 66 A HN 2.863 nan 8.150 nan 0.000 0.507 67 G N 1.970 110.747 108.800 -0.039 0.000 2.234 67 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 67 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 67 G C -0.047 174.853 174.900 0.001 0.000 0.997 67 G CA 0.265 45.317 45.100 -0.080 0.000 0.623 67 G HN 0.845 nan 8.290 nan 0.000 0.514 68 D N 1.337 121.761 120.400 0.040 0.000 2.424 68 D HA 0.388 5.028 4.640 0.000 0.000 0.244 68 D C 0.593 176.987 176.300 0.157 0.000 1.134 68 D CA 0.152 54.205 54.000 0.089 0.000 0.881 68 D CB 0.985 41.820 40.800 0.060 0.000 1.191 68 D HN 0.540 nan 8.370 nan 0.000 0.445 69 E N 1.758 122.057 120.200 0.165 0.000 2.316 69 E HA 0.192 4.542 4.350 0.000 0.000 0.275 69 E C -0.359 176.349 176.600 0.181 0.000 1.029 69 E CA -0.488 56.019 56.400 0.178 0.000 0.871 69 E CB 0.624 30.406 29.700 0.138 0.000 1.022 69 E HN 0.358 nan 8.360 nan 0.000 0.418 70 I N 4.175 124.840 120.570 0.158 0.000 2.342 70 I HA 0.064 4.235 4.170 0.000 0.000 0.291 70 I C 1.272 177.452 176.117 0.105 0.000 1.010 70 I CA -0.066 61.320 61.300 0.143 0.000 1.308 70 I CB 1.395 39.461 38.000 0.110 0.000 1.400 70 I HN 0.663 nan 8.210 nan 0.000 0.488 71 T N 0.741 115.356 114.554 0.102 0.000 2.985 71 T HA 0.415 4.765 4.350 0.000 0.000 0.254 71 T C 0.518 175.213 174.700 -0.009 0.000 1.021 71 T CA -0.080 62.047 62.100 0.046 0.000 0.957 71 T CB 0.639 69.528 68.868 0.034 0.000 1.047 71 T HN 0.727 nan 8.240 nan 0.000 0.511 72 G N 0.076 108.887 108.800 0.018 0.000 2.601 72 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 72 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 72 G C -2.224 172.722 174.900 0.077 0.000 1.456 72 G CA -0.582 44.446 45.100 -0.120 0.000 0.804 72 G HN 0.272 nan 8.290 nan 0.000 0.499 73 V N 1.073 121.010 119.914 0.038 0.000 2.623 73 V HA 0.433 4.553 4.120 0.000 0.000 0.304 73 V C -0.134 176.035 176.094 0.126 0.000 1.054 73 V CA -0.932 61.456 62.300 0.148 0.000 0.882 73 V CB 1.629 33.497 31.823 0.075 0.000 1.002 73 V HN 0.884 nan 8.190 nan 0.000 0.424 74 N N 3.718 122.548 118.700 0.218 0.000 2.714 74 N HA -0.210 4.530 4.740 0.000 0.000 0.252 74 N C 1.196 176.794 175.510 0.145 0.000 1.014 74 N CA 1.900 55.049 53.050 0.164 0.000 0.735 74 N CB -0.962 37.572 38.487 0.080 0.000 0.924 74 N HN 1.611 nan 8.380 nan 0.000 0.540 75 G N -1.145 107.810 108.800 0.258 0.000 2.234 75 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 75 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 75 G C 0.151 174.953 174.900 -0.163 0.000 0.987 75 G CA 0.637 45.753 45.100 0.027 0.000 0.625 75 G HN 0.714 nan 8.290 nan 0.000 0.532 76 R N 0.931 121.341 120.500 -0.150 0.000 2.407 76 R HA 0.596 4.936 4.340 0.000 0.000 0.303 76 R C 0.585 176.787 176.300 -0.163 0.000 0.981 76 R CA 0.244 56.271 56.100 -0.122 0.000 0.905 76 R CB 0.999 31.266 30.300 -0.054 0.000 1.099 76 R HN 0.217 nan 8.270 nan 0.000 0.459 77 S N 3.172 118.794 115.700 -0.131 0.000 2.568 77 S HA 0.064 4.534 4.470 0.000 0.000 0.282 77 S C 1.213 175.775 174.600 -0.063 0.000 1.338 77 S CA -0.472 57.665 58.200 -0.105 0.000 1.045 77 S CB 0.422 63.578 63.200 -0.073 0.000 0.873 77 S HN 0.570 nan 8.310 nan 0.000 0.516 78 I N 2.692 123.236 120.570 -0.045 0.000 3.883 78 I HA 0.190 4.360 4.170 0.000 0.000 0.326 78 I C 1.171 177.281 176.117 -0.012 0.000 1.283 78 I CA 0.238 61.526 61.300 -0.020 0.000 1.161 78 I CB -1.168 36.829 38.000 -0.005 0.000 1.012 78 I HN 0.647 nan 8.210 nan 0.000 0.421 79 K N 1.460 121.850 120.400 -0.016 0.000 2.484 79 K HA 0.175 4.495 4.320 0.000 0.000 0.280 79 K C 1.262 177.858 176.600 -0.006 0.000 1.013 79 K CA 1.102 57.384 56.287 -0.008 0.000 1.029 79 K CB 0.278 32.772 32.500 -0.010 0.000 0.902 79 K HN 0.401 nan 8.250 nan 0.000 0.481 80 G N 2.832 111.631 108.800 -0.002 0.000 2.184 80 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 80 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 80 G C -0.297 174.601 174.900 -0.003 0.000 0.975 80 G CA 0.174 45.272 45.100 -0.002 0.000 0.642 80 G HN 0.514 nan 8.290 nan 0.000 0.536 81 K N 1.443 121.840 120.400 -0.004 0.000 2.110 81 K HA 0.602 4.922 4.320 0.000 0.000 0.263 81 K C 0.940 177.537 176.600 -0.006 0.000 0.975 81 K CA 0.190 56.474 56.287 -0.005 0.000 0.895 81 K CB 1.267 33.764 32.500 -0.006 0.000 1.060 81 K HN 0.461 nan 8.250 nan 0.000 0.448 82 T N -2.103 112.446 114.554 -0.007 0.000 2.849 82 T HA 0.149 4.499 4.350 0.000 0.000 0.284 82 T C 1.354 176.044 174.700 -0.017 0.000 1.004 82 T CA -0.538 61.555 62.100 -0.011 0.000 1.021 82 T CB 1.207 70.069 68.868 -0.010 0.000 1.013 82 T HN 0.590 nan 8.240 nan 0.000 0.527 83 K N 0.079 120.463 120.400 -0.026 0.000 2.044 83 K HA -0.136 4.184 4.320 0.000 0.000 0.210 83 K C 2.057 178.639 176.600 -0.029 0.000 1.049 83 K CA 1.756 58.020 56.287 -0.040 0.000 0.927 83 K CB -0.665 31.800 32.500 -0.058 0.000 0.713 83 K HN 0.449 nan 8.250 nan 0.000 0.443 84 V N 1.364 121.264 119.914 -0.022 0.000 2.427 84 V HA -0.199 3.921 4.120 0.000 0.000 0.248 84 V C 1.689 177.775 176.094 -0.012 0.000 1.051 84 V CA 1.894 64.184 62.300 -0.017 0.000 1.048 84 V CB -0.264 31.550 31.823 -0.014 0.000 0.666 84 V HN 0.409 nan 8.190 nan 0.000 0.456 85 E N -0.496 119.697 120.200 -0.010 0.000 2.085 85 E HA -0.192 4.158 4.350 0.000 0.000 0.194 85 E C 2.193 178.790 176.600 -0.005 0.000 0.994 85 E CA 1.727 58.122 56.400 -0.007 0.000 0.801 85 E CB -0.175 29.521 29.700 -0.006 0.000 0.743 85 E HN 0.551 nan 8.360 nan 0.000 0.453 86 V N 1.157 121.067 119.914 -0.006 0.000 2.358 86 V HA -0.240 3.880 4.120 0.000 0.000 0.246 86 V C 2.281 178.376 176.094 0.001 0.000 1.047 86 V CA 1.694 63.994 62.300 -0.001 0.000 1.035 86 V CB -0.656 31.166 31.823 -0.001 0.000 0.658 86 V HN 0.312 nan 8.190 nan 0.000 0.452 87 A N -0.038 122.779 122.820 -0.005 0.000 1.877 87 A HA -0.254 4.066 4.320 0.000 0.000 0.216 87 A C 2.293 179.876 177.584 -0.002 0.000 1.186 87 A CA 2.067 54.102 52.037 -0.004 0.000 0.620 87 A CB -0.455 18.538 19.000 -0.010 0.000 0.822 87 A HN 0.532 nan 8.150 nan 0.000 0.443 88 K N -1.127 119.271 120.400 -0.004 0.000 2.097 88 K HA -0.107 4.213 4.320 0.000 0.000 0.206 88 K C 2.160 178.760 176.600 -0.000 0.000 1.049 88 K CA 1.549 57.834 56.287 -0.004 0.000 0.933 88 K CB -0.258 32.239 32.500 -0.005 0.000 0.717 88 K HN 0.620 nan 8.250 nan 0.000 0.442 89 M N 0.855 120.456 119.600 0.002 0.000 2.067 89 M HA -0.184 4.296 4.480 0.000 0.000 0.260 89 M C 1.987 178.294 176.300 0.011 0.000 1.069 89 M CA 1.722 57.026 55.300 0.007 0.000 1.117 89 M CB -0.071 32.534 32.600 0.008 0.000 1.334 89 M HN 0.096 nan 8.290 nan 0.000 0.407 90 I N -0.068 120.511 120.570 0.014 0.000 2.226 90 I HA -0.339 3.831 4.170 0.000 0.000 0.245 90 I C 2.634 178.757 176.117 0.011 0.000 1.100 90 I CA 1.577 62.888 61.300 0.019 0.000 1.374 90 I CB -0.619 37.396 38.000 0.025 0.000 1.057 90 I HN 0.517 nan 8.210 nan 0.000 0.413 91 Q N 0.860 120.662 119.800 0.004 0.000 2.124 91 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 91 Q C 2.051 178.050 176.000 -0.002 0.000 0.977 91 Q CA 1.884 57.685 55.803 -0.003 0.000 0.850 91 Q CB 0.032 28.764 28.738 -0.009 0.000 0.901 91 Q HN 0.379 nan 8.270 nan 0.000 0.429 92 E N -0.050 120.151 120.200 0.000 0.000 2.150 92 E HA -0.060 4.290 4.350 0.000 0.000 0.193 92 E C -0.038 176.564 176.600 0.003 0.000 0.985 92 E CA 0.362 56.763 56.400 0.000 0.000 0.814 92 E CB 0.028 29.729 29.700 0.001 0.000 0.752 92 E HN 0.135 nan 8.360 nan 0.000 0.466 93 V N 2.687 122.606 119.914 0.007 0.000 2.540 93 V HA -0.017 4.103 4.120 0.000 0.000 0.297 93 V C 0.528 176.626 176.094 0.007 0.000 1.024 93 V CA 0.390 62.695 62.300 0.009 0.000 1.105 93 V CB 0.624 32.456 31.823 0.016 0.000 0.938 93 V HN 0.143 nan 8.190 nan 0.000 0.482 94 K N 3.478 123.881 120.400 0.006 0.000 2.174 94 K HA 0.568 4.888 4.320 0.000 0.000 0.275 94 K C 1.221 177.824 176.600 0.005 0.000 1.015 94 K CA 0.387 56.676 56.287 0.004 0.000 0.933 94 K CB 1.312 33.814 32.500 0.002 0.000 1.025 94 K HN 0.921 nan 8.250 nan 0.000 0.463 95 G N 1.989 110.791 108.800 0.004 0.000 4.526 95 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 95 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 95 G C -0.358 174.546 174.900 0.006 0.000 1.428 95 G CA 0.505 45.608 45.100 0.004 0.000 0.928 95 G HN 0.726 nan 8.290 nan 0.000 0.639 96 E N -1.578 118.627 120.200 0.009 0.000 2.390 96 E HA 0.687 5.037 4.350 0.000 0.000 0.280 96 E C -1.615 174.996 176.600 0.017 0.000 0.992 96 E CA -0.667 55.740 56.400 0.012 0.000 0.790 96 E CB 2.427 32.133 29.700 0.010 0.000 1.248 96 E HN 1.188 nan 8.360 nan 0.000 0.447 97 V N 1.010 120.937 119.914 0.021 0.000 2.888 97 V HA 0.513 4.633 4.120 0.000 0.000 0.309 97 V C -1.313 174.800 176.094 0.033 0.000 1.114 97 V CA -0.243 62.075 62.300 0.031 0.000 0.940 97 V CB 2.500 34.344 31.823 0.034 0.000 1.021 97 V HN 0.883 nan 8.190 nan 0.000 0.426 98 T N 7.532 122.111 114.554 0.042 0.000 2.749 98 T HA 0.576 4.926 4.350 0.000 0.000 0.287 98 T C -0.435 174.302 174.700 0.061 0.000 0.970 98 T CA -0.206 61.901 62.100 0.012 0.000 0.980 98 T CB 0.602 69.456 68.868 -0.023 0.000 0.924 98 T HN 0.423 nan 8.240 nan 0.000 0.456 99 I N 4.103 124.701 120.570 0.046 0.000 2.354 99 I HA 0.272 4.442 4.170 0.000 0.000 0.292 99 I C 0.473 176.654 176.117 0.106 0.000 0.989 99 I CA -0.724 60.658 61.300 0.138 0.000 1.188 99 I CB 0.975 39.062 38.000 0.145 0.000 1.342 99 I HN 0.607 nan 8.210 nan 0.000 0.457 100 H N 7.098 126.217 119.070 0.082 0.000 2.467 100 H HA 0.453 5.008 4.556 -0.000 0.000 0.326 100 H C -1.057 174.290 175.328 0.031 0.000 1.094 100 H CA -0.382 55.651 56.048 -0.026 0.000 1.253 100 H CB 1.652 31.384 29.762 -0.050 0.000 1.439 100 H HN 0.535 nan 8.280 nan 0.000 0.479 101 Y N 0.480 120.847 120.300 0.112 0.000 2.553 101 Y HA 0.398 4.948 4.550 0.000 0.000 0.347 101 Y C -1.015 174.924 175.900 0.065 0.000 1.019 101 Y CA -1.372 56.775 58.100 0.078 0.000 1.032 101 Y CB 1.232 39.723 38.460 0.051 0.000 1.284 101 Y HN 0.389 nan 8.280 nan 0.000 0.466 102 N N 1.529 120.361 118.700 0.220 0.000 2.314 102 N HA 0.359 5.099 4.740 0.000 0.000 0.304 102 N C -1.600 174.038 175.510 0.213 0.000 1.073 102 N CA -0.809 52.336 53.050 0.159 0.000 0.822 102 N CB 1.453 39.995 38.487 0.092 0.000 1.280 102 N HN 0.569 nan 8.380 nan 0.000 0.489 103 K N 3.144 123.651 120.400 0.178 0.000 2.292 103 K HA 0.382 4.702 4.320 0.000 0.000 0.270 103 K C -0.537 176.113 176.600 0.083 0.000 1.062 103 K CA -0.342 56.029 56.287 0.140 0.000 0.916 103 K CB 0.690 33.276 32.500 0.143 0.000 1.166 103 K HN 0.521 nan 8.250 nan 0.000 0.458 104 L N 1.596 122.864 121.223 0.075 0.000 2.344 104 L HA 0.347 4.687 4.340 0.000 0.000 0.272 104 L C 0.755 177.637 176.870 0.020 0.000 1.035 104 L CA -0.910 53.956 54.840 0.042 0.000 0.807 104 L CB 1.354 43.438 42.059 0.042 0.000 1.237 104 L HN 0.459 nan 8.230 nan 0.000 0.442 105 Q N 1.511 121.270 119.800 -0.067 0.000 2.364 105 Q HA 0.162 4.502 4.340 0.000 0.000 0.267 105 Q C -1.532 174.317 176.000 -0.252 0.000 0.999 105 Q CA 0.051 55.707 55.803 -0.246 0.000 0.886 105 Q CB 0.676 29.230 28.738 -0.306 0.000 1.243 105 Q HN 0.459 nan 8.270 nan 0.000 0.415 106 Y N 0.892 120.956 120.300 -0.395 0.000 2.602 106 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 106 Y C -1.842 173.707 175.900 -0.585 0.000 1.029 106 Y CA -1.379 56.504 58.100 -0.361 0.000 1.080 106 Y CB 1.017 39.373 38.460 -0.172 0.000 1.284 106 Y HN 0.438 nan 8.280 nan 0.000 0.485 107 Y N 0.857 121.241 120.300 0.141 0.000 2.361 107 Y HA 0.415 4.965 4.550 0.000 0.000 0.337 107 Y C -0.304 175.677 175.900 0.135 0.000 0.965 107 Y CA -1.325 56.810 58.100 0.058 0.000 1.091 107 Y CB 2.204 40.672 38.460 0.014 0.000 1.182 107 Y HN 0.591 nan 8.280 nan 0.000 0.450 108 K N 4.155 124.704 120.400 0.249 0.000 2.248 108 K HA 0.635 4.955 4.320 0.000 0.000 0.281 108 K C -0.784 175.892 176.600 0.127 0.000 1.054 108 K CA -0.402 55.992 56.287 0.179 0.000 0.903 108 K CB 0.432 33.025 32.500 0.155 0.000 1.077 108 K HN 0.608 nan 8.250 nan 0.000 0.474 109 V N 0.000 119.970 119.914 0.094 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.336 62.300 0.060 0.000 1.235 109 V CB 0.000 31.854 31.823 0.051 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556