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 3h2v_1_E DATA FIRST_RESID 57 DATA SEQUENCE HMRKILIRGL PGDVTNQEVH DLLSDYELKY CFVDKYKGTA FVTLLNGEQA DATA SEQUENCE EAAINAFHQS RLRERELSVQ LQPT 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 57 H HA 0.000 nan 4.556 nan 0.000 0.000 57 H C 0.000 175.328 175.328 0.001 0.000 0.000 57 H CA 0.000 56.047 56.048 -0.002 0.000 0.000 57 H CB 0.000 29.760 29.762 -0.004 0.000 0.000 58 M N 1.185 120.901 119.600 0.192 0.000 2.061 58 M HA 0.166 4.648 4.480 0.002 0.000 0.266 58 M C 0.450 176.789 176.300 0.065 0.000 1.284 58 M CA 0.803 56.160 55.300 0.096 0.000 1.112 58 M CB 0.315 32.976 32.600 0.102 0.000 1.365 58 M HN 0.584 nan 8.290 nan 0.000 0.453 59 R N -0.233 120.297 120.500 0.050 0.000 2.577 59 R HA 0.357 4.699 4.340 0.002 0.000 0.344 59 R C -0.750 175.580 176.300 0.050 0.000 1.037 59 R CA -0.287 55.838 56.100 0.041 0.000 1.102 59 R CB -0.278 30.045 30.300 0.039 0.000 1.313 59 R HN 0.331 nan 8.270 nan 0.000 0.561 60 K N 2.046 122.483 120.400 0.061 0.000 2.235 60 K HA 0.433 4.755 4.320 0.002 0.000 0.266 60 K C -0.393 176.246 176.600 0.066 0.000 0.980 60 K CA -0.666 55.672 56.287 0.086 0.000 0.849 60 K CB 1.822 34.386 32.500 0.106 0.000 1.098 60 K HN 0.105 nan 8.250 nan 0.000 0.445 61 I N -0.117 120.487 120.570 0.056 0.000 2.846 61 I HA 0.641 4.813 4.170 0.002 0.000 0.307 61 I C -1.191 174.920 176.117 -0.010 0.000 1.053 61 I CA -1.488 59.819 61.300 0.012 0.000 1.050 61 I CB 1.545 39.535 38.000 -0.018 0.000 1.239 61 I HN 0.420 nan 8.210 nan 0.000 0.439 62 L N 4.443 125.622 121.223 -0.073 0.000 2.409 62 L HA 0.686 5.027 4.340 0.002 0.000 0.272 62 L C -1.565 175.195 176.870 -0.183 0.000 0.980 62 L CA -0.230 54.478 54.840 -0.220 0.000 0.826 62 L CB 1.643 43.539 42.059 -0.272 0.000 1.268 62 L HN 0.642 nan 8.230 nan 0.000 0.407 63 I N 5.038 125.470 120.570 -0.229 0.000 2.336 63 I HA 0.536 4.707 4.170 0.002 0.000 0.292 63 I C -0.023 175.994 176.117 -0.167 0.000 0.991 63 I CA -0.425 60.784 61.300 -0.151 0.000 1.227 63 I CB 1.039 38.956 38.000 -0.138 0.000 1.366 63 I HN 0.618 nan 8.210 nan 0.000 0.466 64 R N 3.723 124.163 120.500 -0.099 0.000 2.803 64 R HA 0.592 4.933 4.340 0.002 0.000 0.276 64 R C 0.395 176.657 176.300 -0.065 0.000 0.978 64 R CA -0.511 55.538 56.100 -0.085 0.000 0.939 64 R CB 1.883 32.150 30.300 -0.055 0.000 1.179 64 R HN 0.885 nan 8.270 nan 0.000 0.472 65 G N 1.094 109.854 108.800 -0.067 0.000 2.141 65 G HA2 -0.225 3.736 3.960 0.002 0.000 0.231 65 G HA3 -0.225 3.736 3.960 0.002 0.000 0.231 65 G C 0.076 174.936 174.900 -0.066 0.000 0.984 65 G CA -0.288 44.776 45.100 -0.061 0.000 0.660 65 G HN 0.363 nan 8.290 nan 0.000 0.525 66 L N 0.853 122.030 121.223 -0.077 0.000 2.473 66 L HA 0.352 4.693 4.340 0.002 0.000 0.268 66 L C -1.256 175.572 176.870 -0.070 0.000 1.215 66 L CA -1.671 53.122 54.840 -0.078 0.000 0.823 66 L CB 0.175 42.180 42.059 -0.090 0.000 1.099 66 L HN -0.056 nan 8.230 nan 0.000 0.483 67 P HA 0.006 nan 4.420 nan 0.000 0.270 67 P C 0.550 177.815 177.300 -0.058 0.000 1.223 67 P CA 0.012 63.079 63.100 -0.055 0.000 0.785 67 P CB 0.653 32.323 31.700 -0.049 0.000 0.923 68 G N 1.479 110.247 108.800 -0.052 0.000 2.418 68 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 68 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 68 G C 0.488 175.364 174.900 -0.040 0.000 1.158 68 G CA 0.626 45.696 45.100 -0.050 0.000 0.771 68 G HN 0.626 nan 8.290 nan 0.000 0.545 69 D N 0.324 120.702 120.400 -0.036 0.000 2.561 69 D HA 0.183 4.824 4.640 0.002 0.000 0.232 69 D C 0.520 176.795 176.300 -0.041 0.000 1.198 69 D CA -0.626 53.355 54.000 -0.033 0.000 0.826 69 D CB -0.122 40.662 40.800 -0.027 0.000 0.992 69 D HN 0.108 nan 8.370 nan 0.000 0.490 70 V N 1.232 121.116 119.914 -0.050 0.000 2.963 70 V HA 0.313 4.435 4.120 0.002 0.000 0.306 70 V C 0.506 176.562 176.094 -0.063 0.000 1.077 70 V CA 0.316 62.581 62.300 -0.058 0.000 1.124 70 V CB 1.259 33.041 31.823 -0.068 0.000 0.987 70 V HN 0.583 nan 8.190 nan 0.000 0.487 71 T N 2.519 117.033 114.554 -0.068 0.000 2.932 71 T HA 0.380 4.731 4.350 0.002 0.000 0.289 71 T C 0.918 175.560 174.700 -0.097 0.000 1.039 71 T CA -0.652 61.400 62.100 -0.080 0.000 1.024 71 T CB 1.293 70.114 68.868 -0.078 0.000 1.090 71 T HN 0.650 nan 8.240 nan 0.000 0.496 72 N N 0.562 119.187 118.700 -0.124 0.000 2.069 72 N HA -0.201 4.540 4.740 0.002 0.000 0.191 72 N C 1.719 177.067 175.510 -0.269 0.000 1.031 72 N CA 1.370 54.331 53.050 -0.149 0.000 0.852 72 N CB -0.355 38.028 38.487 -0.173 0.000 1.018 72 N HN 0.604 nan 8.380 nan 0.000 0.423 73 Q N 1.621 121.223 119.800 -0.330 0.000 2.082 73 Q HA -0.200 4.142 4.340 0.002 0.000 0.211 73 Q C 1.615 177.552 176.000 -0.105 0.000 1.002 73 Q CA 1.735 57.368 55.803 -0.282 0.000 0.868 73 Q CB -0.395 28.241 28.738 -0.171 0.000 0.931 73 Q HN 0.463 nan 8.270 nan 0.000 0.414 74 E N -1.026 119.129 120.200 -0.076 0.000 2.130 74 E HA -0.189 4.162 4.350 0.002 0.000 0.196 74 E C 1.974 178.559 176.600 -0.025 0.000 0.998 74 E CA 1.595 57.967 56.400 -0.046 0.000 0.806 74 E CB -0.191 29.476 29.700 -0.055 0.000 0.738 74 E HN 0.242 nan 8.360 nan 0.000 0.459 75 V N 1.342 121.265 119.914 0.015 0.000 2.358 75 V HA -0.241 3.881 4.120 0.002 0.000 0.246 75 V C 2.094 178.233 176.094 0.076 0.000 1.047 75 V CA 1.895 64.211 62.300 0.026 0.000 1.035 75 V CB -0.783 31.067 31.823 0.046 0.000 0.658 75 V HN 0.363 nan 8.190 nan 0.000 0.452 76 H N -0.365 118.668 119.070 -0.062 0.000 2.421 76 H HA -0.142 4.416 4.556 0.003 0.000 0.298 76 H C 2.078 177.394 175.328 -0.020 0.000 1.087 76 H CA 1.334 57.365 56.048 -0.029 0.000 1.330 76 H CB 0.103 29.853 29.762 -0.020 0.000 1.388 76 H HN 0.446 nan 8.280 nan 0.000 0.526 77 D N 0.806 121.266 120.400 0.101 0.000 2.123 77 D HA -0.101 4.540 4.640 0.002 0.000 0.200 77 D C 2.301 178.608 176.300 0.013 0.000 0.976 77 D CA 0.255 54.281 54.000 0.043 0.000 0.831 77 D CB -0.315 40.492 40.800 0.012 0.000 0.974 77 D HN 0.152 nan 8.370 nan 0.000 0.469 78 L N 0.739 121.929 121.223 -0.056 0.000 1.956 78 L HA -0.157 4.184 4.340 0.002 0.000 0.216 78 L C 1.273 178.038 176.870 -0.175 0.000 1.073 78 L CA 1.752 56.471 54.840 -0.203 0.000 0.762 78 L CB -0.552 41.299 42.059 -0.347 0.000 0.889 78 L HN -0.008 nan 8.230 nan 0.000 0.433 79 L N -0.087 121.085 121.223 -0.085 0.000 2.968 79 L HA 0.204 4.546 4.340 0.002 0.000 0.235 79 L C 1.763 178.761 176.870 0.214 0.000 1.323 79 L CA 0.416 55.376 54.840 0.200 0.000 1.159 79 L CB -0.851 41.299 42.059 0.151 0.000 1.523 79 L HN 0.264 nan 8.230 nan 0.000 0.468 80 S N -2.265 113.513 115.700 0.129 0.000 2.469 80 S HA -0.147 4.325 4.470 0.002 0.000 0.238 80 S C 1.280 175.880 174.600 0.001 0.000 0.998 80 S CA 0.780 59.022 58.200 0.069 0.000 0.957 80 S CB -0.118 63.114 63.200 0.054 0.000 0.764 80 S HN 0.456 nan 8.310 nan 0.000 0.514 81 D N 0.291 120.645 120.400 -0.077 0.000 2.328 81 D HA 0.238 4.880 4.640 0.002 0.000 0.226 81 D C -0.621 175.244 176.300 -0.725 0.000 1.066 81 D CA 0.248 54.012 54.000 -0.394 0.000 0.861 81 D CB 0.202 40.691 40.800 -0.517 0.000 0.912 81 D HN 0.476 nan 8.370 nan 0.000 0.521 82 Y N -0.125 120.218 120.300 0.071 0.000 2.662 82 Y HA 0.326 4.877 4.550 0.002 0.000 0.335 82 Y C 0.365 176.284 175.900 0.031 0.000 1.066 82 Y CA -1.225 56.908 58.100 0.054 0.000 1.116 82 Y CB 1.071 39.574 38.460 0.071 0.000 1.308 82 Y HN -0.360 nan 8.280 nan 0.000 0.502 83 E N 1.925 122.243 120.200 0.197 0.000 2.035 83 E HA 0.311 4.662 4.350 0.002 0.000 0.271 83 E C -1.281 175.375 176.600 0.092 0.000 0.953 83 E CA -0.278 56.187 56.400 0.108 0.000 0.777 83 E CB 0.405 30.156 29.700 0.085 0.000 1.104 83 E HN 0.499 nan 8.360 nan 0.000 0.408 84 L N 4.731 125.983 121.223 0.050 0.000 2.410 84 L HA 0.104 4.445 4.340 0.002 0.000 0.273 84 L C 1.322 178.212 176.870 0.033 0.000 1.144 84 L CA 0.168 55.012 54.840 0.007 0.000 0.863 84 L CB 0.645 42.634 42.059 -0.117 0.000 1.140 84 L HN 0.490 nan 8.230 nan 0.000 0.463 85 K N 3.085 123.528 120.400 0.072 0.000 2.350 85 K HA 0.116 4.437 4.320 0.002 0.000 0.196 85 K C -0.462 176.251 176.600 0.188 0.000 1.084 85 K CA 0.426 56.777 56.287 0.106 0.000 0.967 85 K CB 0.829 33.390 32.500 0.101 0.000 0.950 85 K HN 0.388 nan 8.250 nan 0.000 0.512 86 Y N -0.421 119.894 120.300 0.025 0.000 2.534 86 Y HA 0.349 4.901 4.550 0.004 0.000 0.345 86 Y C -1.676 174.258 175.900 0.057 0.000 1.031 86 Y CA -1.620 56.510 58.100 0.050 0.000 1.022 86 Y CB 2.001 40.500 38.460 0.065 0.000 1.292 86 Y HN -0.020 nan 8.280 nan 0.000 0.459 87 C N 7.617 126.502 119.300 -0.692 0.000 2.982 87 C HA 0.492 4.954 4.460 0.002 0.000 0.372 87 C C -1.975 172.807 174.990 -0.347 0.000 1.061 87 C CA -0.784 57.993 59.018 -0.401 0.000 1.309 87 C CB -1.193 26.381 27.740 -0.276 0.000 1.766 87 C HN 0.722 nan 8.230 nan 0.000 0.504 88 F N 6.115 125.848 119.950 -0.361 0.000 2.445 88 F HA 0.687 5.217 4.527 0.006 0.000 0.348 88 F C -0.522 175.351 175.800 0.121 0.000 1.125 88 F CA -0.462 57.471 58.000 -0.112 0.000 0.983 88 F CB 1.119 40.092 39.000 -0.046 0.000 1.198 88 F HN 0.305 nan 8.300 nan 0.000 0.436 89 V N 5.309 124.840 119.914 -0.637 0.000 2.432 89 V HA 0.161 4.282 4.120 0.002 0.000 0.275 89 V C -0.527 175.116 176.094 -0.751 0.000 1.043 89 V CA -0.373 61.629 62.300 -0.497 0.000 0.925 89 V CB 1.301 32.970 31.823 -0.256 0.000 0.985 89 V HN 0.596 nan 8.190 nan 0.000 0.466 90 D N 4.826 124.996 120.400 -0.384 0.000 2.485 90 D HA 0.240 4.881 4.640 0.002 0.000 0.221 90 D C 1.134 177.399 176.300 -0.058 0.000 1.112 90 D CA -0.368 53.531 54.000 -0.169 0.000 0.911 90 D CB 0.940 41.828 40.800 0.148 0.000 1.019 90 D HN 0.445 nan 8.370 nan 0.000 0.516 91 K N 2.287 122.652 120.400 -0.057 0.000 2.209 91 K HA -0.213 4.109 4.320 0.002 0.000 0.204 91 K C 1.442 178.062 176.600 0.033 0.000 1.048 91 K CA 0.832 57.108 56.287 -0.019 0.000 0.940 91 K CB -0.054 32.436 32.500 -0.017 0.000 0.729 91 K HN 0.512 nan 8.250 nan 0.000 0.451 92 Y N 1.777 122.074 120.300 -0.005 0.000 2.516 92 Y HA -0.046 4.501 4.550 -0.005 0.000 0.291 92 Y C 1.443 177.355 175.900 0.020 0.000 1.131 92 Y CA 1.082 59.190 58.100 0.013 0.000 1.281 92 Y CB 0.362 38.840 38.460 0.031 0.000 1.013 92 Y HN -0.159 nan 8.280 nan 0.000 0.554 93 K N -0.502 119.850 120.400 -0.079 0.000 2.402 93 K HA 0.299 4.620 4.320 0.002 0.000 0.203 93 K C 1.110 177.649 176.600 -0.101 0.000 1.077 93 K CA 0.637 56.846 56.287 -0.130 0.000 1.051 93 K CB 0.415 32.954 32.500 0.065 0.000 0.907 93 K HN 0.286 nan 8.250 nan 0.000 0.554 94 G N 3.241 111.989 108.800 -0.086 0.000 2.273 94 G HA2 -0.273 3.689 3.960 0.002 0.000 0.280 94 G HA3 -0.273 3.689 3.960 0.002 0.000 0.280 94 G C 0.105 174.951 174.900 -0.090 0.000 1.047 94 G CA 1.130 46.177 45.100 -0.089 0.000 0.869 94 G HN 0.394 nan 8.290 nan 0.000 0.502 95 T N -3.071 111.434 114.554 -0.081 0.000 2.886 95 T HA 0.888 5.239 4.350 0.002 0.000 0.292 95 T C -0.201 174.394 174.700 -0.176 0.000 1.012 95 T CA 0.281 62.295 62.100 -0.144 0.000 0.982 95 T CB 2.479 71.266 68.868 -0.135 0.000 1.018 95 T HN 1.744 nan 8.240 nan 0.000 0.451 96 A N 2.374 125.026 122.820 -0.280 0.000 2.355 96 A HA 0.840 5.161 4.320 0.002 0.000 0.324 96 A C -1.178 176.184 177.584 -0.370 0.000 1.117 96 A CA -0.925 50.992 52.037 -0.199 0.000 0.785 96 A CB 0.826 19.747 19.000 -0.133 0.000 1.254 96 A HN 0.782 nan 8.150 nan 0.000 0.453 97 F N 1.829 121.836 119.950 0.095 0.000 2.434 97 F HA 0.455 4.982 4.527 0.000 0.000 0.367 97 F C 0.022 175.910 175.800 0.147 0.000 1.093 97 F CA -0.482 57.624 58.000 0.177 0.000 1.085 97 F CB 1.670 40.871 39.000 0.335 0.000 1.322 97 F HN 0.324 nan 8.300 nan 0.000 0.452 98 V N 0.787 120.813 119.914 0.186 0.000 2.834 98 V HA 0.695 4.817 4.120 0.002 0.000 0.313 98 V C 0.012 176.221 176.094 0.192 0.000 1.060 98 V CA -0.670 61.706 62.300 0.127 0.000 0.989 98 V CB 1.932 33.758 31.823 0.005 0.000 1.041 98 V HN 0.610 nan 8.190 nan 0.000 0.459 99 T N 3.725 118.393 114.554 0.190 0.000 2.881 99 T HA 0.613 4.965 4.350 0.002 0.000 0.291 99 T C -0.493 174.271 174.700 0.106 0.000 0.990 99 T CA -0.281 61.922 62.100 0.171 0.000 0.976 99 T CB 0.966 69.980 68.868 0.243 0.000 0.970 99 T HN 0.427 nan 8.240 nan 0.000 0.438 100 L N 2.786 124.051 121.223 0.070 0.000 2.397 100 L HA 0.469 4.810 4.340 0.002 0.000 0.266 100 L C 1.469 178.379 176.870 0.067 0.000 1.040 100 L CA -0.907 53.969 54.840 0.061 0.000 0.800 100 L CB 0.537 42.611 42.059 0.024 0.000 1.324 100 L HN 0.458 nan 8.230 nan 0.000 0.469 101 L N 1.071 122.341 121.223 0.078 0.000 2.042 101 L HA -0.143 4.198 4.340 0.002 0.000 0.210 101 L C 0.481 177.382 176.870 0.053 0.000 1.076 101 L CA 1.905 56.785 54.840 0.068 0.000 0.749 101 L CB -0.728 41.378 42.059 0.078 0.000 0.893 101 L HN 0.992 nan 8.230 nan 0.000 0.432 102 N N -4.511 114.220 118.700 0.052 0.000 3.364 102 N HA 0.332 5.073 4.740 0.002 0.000 0.294 102 N C 0.674 176.203 175.510 0.032 0.000 1.562 102 N CA -0.195 52.877 53.050 0.037 0.000 0.862 102 N CB -0.136 38.372 38.487 0.035 0.000 1.691 102 N HN -0.173 nan 8.380 nan 0.000 0.572 103 G N -0.372 108.442 108.800 0.024 0.000 2.446 103 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 103 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 103 G C 1.072 175.987 174.900 0.024 0.000 1.168 103 G CA 1.221 46.335 45.100 0.023 0.000 0.771 103 G HN 0.654 nan 8.290 nan 0.000 0.551 104 E N 0.304 120.522 120.200 0.029 0.000 2.077 104 E HA -0.075 4.277 4.350 0.002 0.000 0.193 104 E C 2.745 179.371 176.600 0.044 0.000 0.989 104 E CA 1.005 57.427 56.400 0.036 0.000 0.800 104 E CB -0.187 29.540 29.700 0.044 0.000 0.746 104 E HN 0.540 nan 8.360 nan 0.000 0.452 105 Q N -0.657 119.178 119.800 0.058 0.000 2.050 105 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 105 Q C 2.208 178.136 176.000 -0.119 0.000 0.980 105 Q CA 1.394 57.231 55.803 0.057 0.000 0.840 105 Q CB -0.239 28.574 28.738 0.126 0.000 0.898 105 Q HN 0.332 nan 8.270 nan 0.000 0.424 106 A N 0.943 123.723 122.820 -0.066 0.000 1.978 106 A HA -0.250 4.072 4.320 0.002 0.000 0.220 106 A C 1.889 179.427 177.584 -0.077 0.000 1.170 106 A CA 1.786 53.775 52.037 -0.080 0.000 0.636 106 A CB -0.385 18.604 19.000 -0.018 0.000 0.810 106 A HN 0.379 nan 8.150 nan 0.000 0.448 107 E N -0.080 120.094 120.200 -0.042 0.000 2.028 107 E HA 0.026 4.378 4.350 0.002 0.000 0.190 107 E C 2.092 178.668 176.600 -0.040 0.000 0.984 107 E CA 1.297 57.681 56.400 -0.026 0.000 0.800 107 E CB -0.391 29.310 29.700 0.001 0.000 0.758 107 E HN 0.440 nan 8.360 nan 0.000 0.448 108 A N 0.958 123.760 122.820 -0.030 0.000 1.933 108 A HA -0.097 4.225 4.320 0.002 0.000 0.218 108 A C 2.408 179.936 177.584 -0.093 0.000 1.175 108 A CA 1.994 54.031 52.037 -0.000 0.000 0.628 108 A CB -1.031 18.060 19.000 0.152 0.000 0.814 108 A HN 0.410 nan 8.150 nan 0.000 0.444 109 A N 0.179 122.819 122.820 -0.301 0.000 1.858 109 A HA -0.114 4.208 4.320 0.002 0.000 0.216 109 A C 2.127 179.706 177.584 -0.008 0.000 1.190 109 A CA 1.555 53.423 52.037 -0.281 0.000 0.617 109 A CB -0.691 18.047 19.000 -0.437 0.000 0.827 109 A HN 0.493 nan 8.150 nan 0.000 0.443 110 I N 0.033 120.587 120.570 -0.027 0.000 2.118 110 I HA -0.332 3.840 4.170 0.002 0.000 0.241 110 I C 2.325 178.469 176.117 0.045 0.000 1.070 110 I CA 1.585 62.901 61.300 0.027 0.000 1.327 110 I CB -0.555 37.431 38.000 -0.023 0.000 1.034 110 I HN 0.366 nan 8.210 nan 0.000 0.405 111 N N 0.849 119.543 118.700 -0.010 0.000 2.120 111 N HA -0.125 4.616 4.740 0.002 0.000 0.188 111 N C 1.854 177.328 175.510 -0.060 0.000 1.024 111 N CA 1.680 54.722 53.050 -0.014 0.000 0.852 111 N CB -0.226 38.247 38.487 -0.023 0.000 1.003 111 N HN 0.376 nan 8.380 nan 0.000 0.424 112 A N -0.341 122.371 122.820 -0.179 0.000 1.968 112 A HA -0.006 4.315 4.320 0.002 0.000 0.217 112 A C 1.253 178.586 177.584 -0.417 0.000 1.169 112 A CA 1.016 52.806 52.037 -0.412 0.000 0.638 112 A CB -0.280 18.268 19.000 -0.753 0.000 0.812 112 A HN 0.208 nan 8.150 nan 0.000 0.446 113 F N -1.916 118.062 119.950 0.047 0.000 2.706 113 F HA 0.241 4.771 4.527 0.005 0.000 0.313 113 F C 0.659 176.481 175.800 0.036 0.000 1.096 113 F CA -0.928 57.091 58.000 0.031 0.000 1.219 113 F CB -0.390 38.622 39.000 0.020 0.000 1.051 113 F HN 0.305 nan 8.300 nan 0.000 0.568 114 H N 1.494 120.631 119.070 0.111 0.000 2.819 114 H HA 0.258 4.816 4.556 0.003 0.000 0.303 114 H C 0.650 176.004 175.328 0.044 0.000 1.058 114 H CA 0.399 56.482 56.048 0.058 0.000 1.471 114 H CB 0.307 30.083 29.762 0.023 0.000 1.480 114 H HN 0.276 nan 8.280 nan 0.000 0.517 115 Q N 1.543 121.042 119.800 -0.502 0.000 2.393 115 Q HA -0.197 4.145 4.340 0.002 0.000 0.211 115 Q C -0.143 175.783 176.000 -0.124 0.000 0.653 115 Q CA 0.916 56.505 55.803 -0.357 0.000 1.331 115 Q CB -1.755 26.764 28.738 -0.364 0.000 1.349 115 Q HN 0.770 nan 8.270 nan 0.000 0.824 116 S N -0.039 115.641 115.700 -0.034 0.000 2.681 116 S HA 0.644 5.116 4.470 0.002 0.000 0.270 116 S C 0.144 174.751 174.600 0.011 0.000 1.209 116 S CA -0.899 57.318 58.200 0.029 0.000 0.988 116 S CB 1.688 64.972 63.200 0.139 0.000 1.006 116 S HN 0.205 nan 8.310 nan 0.000 0.558 117 R N 0.192 120.705 120.500 0.022 0.000 2.445 117 R HA 0.520 4.861 4.340 0.002 0.000 0.308 117 R C -1.489 174.815 176.300 0.007 0.000 0.961 117 R CA -0.738 55.363 56.100 0.002 0.000 0.862 117 R CB 1.316 31.615 30.300 -0.003 0.000 1.144 117 R HN 0.587 nan 8.270 nan 0.000 0.447 118 L N 3.658 124.873 121.223 -0.014 0.000 2.324 118 L HA 0.323 4.665 4.340 0.002 0.000 0.274 118 L C 0.051 176.905 176.870 -0.026 0.000 1.012 118 L CA 0.034 54.860 54.840 -0.024 0.000 0.859 118 L CB 0.463 42.492 42.059 -0.050 0.000 1.224 118 L HN 0.637 nan 8.230 nan 0.000 0.429 119 R N 3.404 123.893 120.500 -0.018 0.000 3.336 119 R HA -0.194 4.147 4.340 0.002 0.000 0.260 119 R C 0.125 176.413 176.300 -0.020 0.000 1.032 119 R CA 0.752 56.841 56.100 -0.019 0.000 0.693 119 R CB -1.113 29.173 30.300 -0.024 0.000 1.134 119 R HN 0.777 nan 8.270 nan 0.000 0.433 120 E N -1.856 118.334 120.200 -0.016 0.000 4.047 120 E HA -0.191 4.160 4.350 0.002 0.000 0.340 120 E C -0.758 175.828 176.600 -0.023 0.000 0.720 120 E CA 1.381 57.770 56.400 -0.017 0.000 1.320 120 E CB -0.418 29.272 29.700 -0.016 0.000 1.685 120 E HN 0.530 nan 8.360 nan 0.000 0.416 121 R N 1.066 121.549 120.500 -0.027 0.000 2.445 121 R HA 0.435 4.776 4.340 0.002 0.000 0.308 121 R C 0.225 176.503 176.300 -0.037 0.000 0.961 121 R CA -0.517 55.563 56.100 -0.034 0.000 0.862 121 R CB 0.912 31.188 30.300 -0.040 0.000 1.144 121 R HN 0.011 nan 8.270 nan 0.000 0.447 122 E N 3.483 123.659 120.200 -0.042 0.000 2.290 122 E HA 0.154 4.506 4.350 0.002 0.000 0.277 122 E C -0.422 176.140 176.600 -0.062 0.000 1.035 122 E CA -0.197 56.170 56.400 -0.054 0.000 0.873 122 E CB 0.725 30.389 29.700 -0.061 0.000 1.029 122 E HN 0.351 nan 8.360 nan 0.000 0.419 123 L N 2.804 123.987 121.223 -0.065 0.000 2.343 123 L HA 0.265 4.607 4.340 0.002 0.000 0.275 123 L C 0.305 177.127 176.870 -0.079 0.000 1.056 123 L CA -0.531 54.276 54.840 -0.055 0.000 0.804 123 L CB 1.565 43.607 42.059 -0.028 0.000 1.203 123 L HN 0.456 nan 8.230 nan 0.000 0.440 124 S N 2.148 117.847 115.700 -0.003 0.000 2.718 124 S HA 0.556 5.027 4.470 0.002 0.000 0.294 124 S C -0.836 173.878 174.600 0.189 0.000 1.157 124 S CA -0.691 57.596 58.200 0.144 0.000 1.121 124 S CB 0.970 64.248 63.200 0.130 0.000 1.015 124 S HN 0.250 nan 8.310 nan 0.000 0.479 125 V N 5.418 125.524 119.914 0.321 0.000 2.394 125 V HA 0.706 4.827 4.120 0.002 0.000 0.282 125 V C 0.009 176.137 176.094 0.056 0.000 1.031 125 V CA -0.386 62.001 62.300 0.144 0.000 0.881 125 V CB 0.910 32.830 31.823 0.162 0.000 0.982 125 V HN 0.987 nan 8.190 nan 0.000 0.451 126 Q N 4.170 123.956 119.800 -0.022 0.000 2.522 126 Q HA 0.509 4.850 4.340 0.002 0.000 0.285 126 Q C -1.620 174.350 176.000 -0.050 0.000 0.982 126 Q CA -1.037 54.718 55.803 -0.079 0.000 0.805 126 Q CB 1.918 30.590 28.738 -0.110 0.000 1.457 126 Q HN 0.538 nan 8.270 nan 0.000 0.394 127 L N 1.998 123.191 121.223 -0.050 0.000 2.559 127 L HA -0.007 4.335 4.340 0.002 0.000 0.282 127 L C 0.580 177.446 176.870 -0.006 0.000 1.232 127 L CA 0.351 55.177 54.840 -0.022 0.000 0.885 127 L CB 0.167 42.207 42.059 -0.032 0.000 1.131 127 L HN 0.744 nan 8.230 nan 0.000 0.498 128 Q N 5.508 125.326 119.800 0.030 0.000 2.264 128 Q HA 0.012 4.354 4.340 0.002 0.000 0.296 128 Q C -1.933 174.099 176.000 0.054 0.000 1.103 128 Q CA -1.188 54.657 55.803 0.069 0.000 0.967 128 Q CB 0.392 29.213 28.738 0.137 0.000 1.090 128 Q HN 0.270 nan 8.270 nan 0.000 0.379 129 P HA -0.128 nan 4.420 nan 0.000 0.255 129 P C -0.844 176.478 177.300 0.038 0.000 1.173 129 P CA 0.513 63.632 63.100 0.032 0.000 0.780 129 P CB 0.527 32.255 31.700 0.047 0.000 0.758 130 T N 0.000 114.562 114.554 0.013 0.000 0.000 130 T HA 0.000 4.351 4.350 0.002 0.000 0.000 130 T CA 0.000 62.109 62.100 0.015 0.000 0.000 130 T CB 0.000 68.876 68.868 0.014 0.000 0.000 130 T HN 0.000 nan 8.240 nan 0.000 0.000