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 2c62_1_B DATA FIRST_RESID 62 DATA SEQUENCE AMFQIGKMRY VSVRDFKGKV LIDIREYWMD PEGEMKPGRK GISLNPEQWS DATA SEQUENCE QLKEQISDID DAVRKL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.305 177.584 -0.465 0.000 1.274 62 A CA 0.000 51.859 52.037 -0.296 0.000 0.836 62 A CB 0.000 18.890 19.000 -0.183 0.000 0.831 63 M N 1.872 121.073 119.600 -0.666 0.000 2.321 63 M HA 0.640 5.120 4.480 -0.000 0.000 0.315 63 M C -1.664 174.230 176.300 -0.676 0.000 1.052 63 M CA -0.129 54.851 55.300 -0.534 0.000 0.936 63 M CB 1.682 34.005 32.600 -0.462 0.000 1.639 63 M HN 0.596 nan 8.290 nan 0.000 0.433 64 F N 1.335 121.390 119.950 0.174 0.000 2.445 64 F HA 0.377 4.904 4.527 -0.000 0.000 0.348 64 F C 0.234 176.132 175.800 0.163 0.000 1.125 64 F CA -0.764 57.327 58.000 0.152 0.000 0.983 64 F CB 1.378 40.425 39.000 0.077 0.000 1.198 64 F HN 0.498 nan 8.300 nan 0.000 0.436 65 Q N 3.878 123.785 119.800 0.178 0.000 2.311 65 Q HA 0.325 4.665 4.340 -0.000 0.000 0.272 65 Q C 0.669 176.606 176.000 -0.106 0.000 1.012 65 Q CA 0.237 55.893 55.803 -0.244 0.000 0.891 65 Q CB 0.737 29.277 28.738 -0.331 0.000 1.201 65 Q HN 0.869 nan 8.270 nan 0.000 0.391 66 I N 0.022 120.498 120.570 -0.157 0.000 4.338 66 I HA 0.585 4.755 4.170 -0.000 0.000 0.329 66 I C 0.349 176.423 176.117 -0.071 0.000 1.378 66 I CA -0.349 60.922 61.300 -0.050 0.000 1.170 66 I CB 1.098 39.113 38.000 0.024 0.000 1.206 66 I HN 0.505 nan 8.210 nan 0.000 0.432 67 G N 0.670 109.380 108.800 -0.150 0.000 2.623 67 G HA2 0.259 4.218 3.960 -0.000 0.000 0.290 67 G HA3 0.259 4.218 3.960 -0.000 0.000 0.290 67 G C -0.341 174.468 174.900 -0.152 0.000 1.437 67 G CA -0.579 44.459 45.100 -0.102 0.000 0.798 67 G HN -0.081 nan 8.290 nan 0.000 0.488 68 K N -0.815 119.542 120.400 -0.072 0.000 2.059 68 K HA -0.081 4.239 4.320 -0.000 0.000 0.212 68 K C 1.388 177.970 176.600 -0.030 0.000 1.050 68 K CA 1.770 58.030 56.287 -0.046 0.000 0.927 68 K CB -0.166 32.335 32.500 0.002 0.000 0.714 68 K HN 0.446 nan 8.250 nan 0.000 0.447 69 M N -0.083 119.530 119.600 0.020 0.000 2.875 69 M HA 0.184 4.664 4.480 -0.000 0.000 0.403 69 M C -0.849 175.594 176.300 0.238 0.000 1.304 69 M CA -0.094 55.302 55.300 0.160 0.000 0.854 69 M CB 1.340 34.057 32.600 0.195 0.000 1.415 69 M HN -0.149 nan 8.290 nan 0.000 0.505 70 R N -0.074 120.441 120.500 0.025 0.000 2.621 70 R HA 0.703 5.043 4.340 -0.000 0.000 0.292 70 R C -1.762 174.498 176.300 -0.067 0.000 0.969 70 R CA -0.489 55.688 56.100 0.129 0.000 0.887 70 R CB 2.132 32.473 30.300 0.069 0.000 1.180 70 R HN 0.019 nan 8.270 nan 0.000 0.450 71 Y N -0.102 120.332 120.300 0.224 0.000 2.588 71 Y HA 0.439 4.989 4.550 -0.000 0.000 0.343 71 Y C -0.432 175.573 175.900 0.175 0.000 1.065 71 Y CA -0.993 57.201 58.100 0.157 0.000 1.038 71 Y CB 1.884 40.374 38.460 0.051 0.000 1.297 71 Y HN 0.140 nan 8.280 nan 0.000 0.467 72 V N 2.194 122.312 119.914 0.340 0.000 2.398 72 V HA 0.629 4.749 4.120 -0.000 0.000 0.286 72 V C -0.595 175.654 176.094 0.257 0.000 1.026 72 V CA -0.681 61.758 62.300 0.232 0.000 0.868 72 V CB 1.327 33.256 31.823 0.175 0.000 0.982 72 V HN 0.811 nan 8.190 nan 0.000 0.443 73 S N 4.045 119.831 115.700 0.143 0.000 2.566 73 S HA 0.853 5.323 4.470 -0.000 0.000 0.298 73 S C -0.968 173.653 174.600 0.035 0.000 1.083 73 S CA -0.811 57.436 58.200 0.079 0.000 0.978 73 S CB 2.096 65.320 63.200 0.040 0.000 1.073 73 S HN 0.357 nan 8.310 nan 0.000 0.491 74 V N 2.746 122.686 119.914 0.044 0.000 2.487 74 V HA 0.773 4.893 4.120 -0.000 0.000 0.298 74 V C -0.138 175.962 176.094 0.011 0.000 1.028 74 V CA -0.652 61.657 62.300 0.016 0.000 0.860 74 V CB 1.156 33.023 31.823 0.074 0.000 0.991 74 V HN 1.104 nan 8.190 nan 0.000 0.427 75 R N 1.831 122.338 120.500 0.011 0.000 2.734 75 R HA 0.628 4.968 4.340 -0.000 0.000 0.271 75 R C -1.761 174.576 176.300 0.061 0.000 1.021 75 R CA -0.926 55.195 56.100 0.035 0.000 0.893 75 R CB 1.863 32.191 30.300 0.047 0.000 1.244 75 R HN 0.487 nan 8.270 nan 0.000 0.464 76 D N 1.568 122.012 120.400 0.073 0.000 2.373 76 D HA 0.214 4.854 4.640 -0.000 0.000 0.227 76 D C -1.457 174.925 176.300 0.137 0.000 1.091 76 D CA -0.422 53.627 54.000 0.082 0.000 0.840 76 D CB 0.905 41.730 40.800 0.041 0.000 1.060 76 D HN 0.436 nan 8.370 nan 0.000 0.502 77 F N 4.459 124.407 119.950 -0.004 0.000 2.308 77 F HA 0.271 4.798 4.527 -0.000 0.000 0.370 77 F C 0.655 176.455 175.800 0.000 0.000 1.100 77 F CA -0.740 57.258 58.000 -0.002 0.000 1.108 77 F CB 0.270 39.270 39.000 -0.001 0.000 1.293 77 F HN 0.429 nan 8.300 nan 0.000 0.478 78 K N 4.356 124.529 120.400 -0.378 0.000 3.071 78 K HA -0.225 4.095 4.320 -0.000 0.000 0.262 78 K C 0.933 177.455 176.600 -0.130 0.000 0.977 78 K CA 0.767 56.861 56.287 -0.322 0.000 0.721 78 K CB -1.714 30.477 32.500 -0.516 0.000 1.293 78 K HN 1.242 nan 8.250 nan 0.000 0.475 79 G N -0.771 107.995 108.800 -0.057 0.000 2.175 79 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 79 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 79 G C -0.238 174.677 174.900 0.024 0.000 0.982 79 G CA 0.316 45.408 45.100 -0.013 0.000 0.641 79 G HN 0.150 nan 8.290 nan 0.000 0.527 80 K N 0.689 121.125 120.400 0.060 0.000 2.244 80 K HA 0.647 4.967 4.320 -0.000 0.000 0.260 80 K C 0.079 176.738 176.600 0.098 0.000 0.951 80 K CA -0.761 55.579 56.287 0.089 0.000 0.826 80 K CB 2.545 35.123 32.500 0.129 0.000 1.108 80 K HN 0.097 nan 8.250 nan 0.000 0.433 81 V N 4.661 124.616 119.914 0.068 0.000 2.488 81 V HA 0.264 4.384 4.120 -0.000 0.000 0.277 81 V C 0.287 176.404 176.094 0.037 0.000 1.046 81 V CA -0.380 61.950 62.300 0.050 0.000 0.986 81 V CB 0.356 32.200 31.823 0.036 0.000 0.989 81 V HN 0.486 nan 8.190 nan 0.000 0.475 82 L N 6.185 127.419 121.223 0.019 0.000 2.386 82 L HA 0.626 4.966 4.340 -0.000 0.000 0.271 82 L C -0.666 176.156 176.870 -0.080 0.000 0.993 82 L CA -0.520 54.309 54.840 -0.019 0.000 0.819 82 L CB 2.396 44.445 42.059 -0.017 0.000 1.294 82 L HN 0.471 nan 8.230 nan 0.000 0.414 83 I N 2.801 123.290 120.570 -0.135 0.000 2.437 83 I HA 0.220 4.389 4.170 -0.000 0.000 0.279 83 I C -0.907 175.120 176.117 -0.150 0.000 1.028 83 I CA -0.528 60.620 61.300 -0.253 0.000 1.142 83 I CB 1.352 38.992 38.000 -0.599 0.000 1.266 83 I HN 0.505 nan 8.210 nan 0.000 0.461 84 D N 8.009 128.361 120.400 -0.079 0.000 2.210 84 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 84 D C -0.123 176.193 176.300 0.027 0.000 1.078 84 D CA -0.181 53.805 54.000 -0.023 0.000 0.875 84 D CB 2.743 43.540 40.800 -0.006 0.000 1.175 84 D HN 0.321 nan 8.370 nan 0.000 0.440 85 I N 2.029 122.624 120.570 0.043 0.000 2.390 85 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 85 I C 0.171 176.333 176.117 0.074 0.000 1.016 85 I CA -0.459 60.894 61.300 0.088 0.000 1.151 85 I CB 1.131 39.185 38.000 0.091 0.000 1.293 85 I HN 0.080 nan 8.210 nan 0.000 0.458 86 R N 4.497 125.072 120.500 0.125 0.000 2.739 86 R HA 0.403 4.743 4.340 -0.000 0.000 0.271 86 R C -1.257 175.092 176.300 0.082 0.000 1.010 86 R CA -0.677 55.436 56.100 0.022 0.000 0.897 86 R CB 2.551 32.760 30.300 -0.152 0.000 1.236 86 R HN 0.606 nan 8.270 nan 0.000 0.466 87 E N 1.811 121.994 120.200 -0.029 0.000 2.242 87 E HA 0.269 4.619 4.350 -0.000 0.000 0.275 87 E C -1.450 175.123 176.600 -0.045 0.000 1.002 87 E CA -0.419 56.031 56.400 0.084 0.000 0.841 87 E CB 0.874 30.607 29.700 0.055 0.000 1.109 87 E HN 0.412 nan 8.360 nan 0.000 0.394 88 Y N 2.147 122.587 120.300 0.234 0.000 2.562 88 Y HA 0.502 5.052 4.550 -0.000 0.000 0.343 88 Y C -0.345 175.762 175.900 0.344 0.000 1.025 88 Y CA -0.776 57.482 58.100 0.264 0.000 1.082 88 Y CB 1.262 39.815 38.460 0.155 0.000 1.264 88 Y HN 0.509 nan 8.280 nan 0.000 0.478 89 W N 0.469 121.873 121.300 0.174 0.000 3.040 89 W HA 0.731 5.391 4.660 -0.000 0.000 0.344 89 W C -2.175 174.398 176.519 0.091 0.000 1.201 89 W CA -1.910 55.497 57.345 0.104 0.000 1.119 89 W CB 0.973 30.464 29.460 0.052 0.000 1.478 89 W HN 0.394 nan 8.180 nan 0.000 0.586 90 M N 3.205 122.900 119.600 0.158 0.000 2.114 90 M HA 0.135 4.615 4.480 -0.000 0.000 0.332 90 M C -0.171 176.098 176.300 -0.052 0.000 1.014 90 M CA -0.439 54.833 55.300 -0.045 0.000 0.956 90 M CB 1.346 33.971 32.600 0.041 0.000 1.551 90 M HN 0.360 nan 8.290 nan 0.000 0.427 91 D N 3.753 123.950 120.400 -0.339 0.000 2.411 91 D HA 0.307 4.946 4.640 -0.000 0.000 0.251 91 D C -2.026 174.257 176.300 -0.028 0.000 1.201 91 D CA -1.851 52.014 54.000 -0.226 0.000 0.996 91 D CB 0.177 40.680 40.800 -0.494 0.000 1.101 91 D HN 0.188 nan 8.370 nan 0.000 0.504 92 P HA -0.107 nan 4.420 nan 0.000 0.220 92 P C 0.581 177.884 177.300 0.004 0.000 1.144 92 P CA 1.085 64.210 63.100 0.042 0.000 0.800 92 P CB 0.175 31.912 31.700 0.062 0.000 0.772 93 E N -1.838 118.346 120.200 -0.026 0.000 2.479 93 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 93 E C 1.380 177.953 176.600 -0.044 0.000 1.049 93 E CA 0.621 57.002 56.400 -0.032 0.000 0.870 93 E CB -0.373 29.303 29.700 -0.040 0.000 0.944 93 E HN 0.213 nan 8.360 nan 0.000 0.492 94 G N 1.671 110.439 108.800 -0.054 0.000 2.132 94 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.228 94 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.228 94 G C -0.099 174.750 174.900 -0.084 0.000 1.000 94 G CA -0.146 44.921 45.100 -0.055 0.000 0.693 94 G HN 0.087 nan 8.290 nan 0.000 0.515 95 E N -0.253 119.869 120.200 -0.130 0.000 2.204 95 E HA 0.494 4.844 4.350 -0.000 0.000 0.276 95 E C 0.443 176.907 176.600 -0.227 0.000 0.974 95 E CA -0.834 55.471 56.400 -0.159 0.000 0.815 95 E CB 1.432 31.035 29.700 -0.162 0.000 1.119 95 E HN 0.433 nan 8.360 nan 0.000 0.393 96 M N 3.012 122.500 119.600 -0.186 0.000 2.162 96 M HA 0.140 4.619 4.480 -0.000 0.000 0.356 96 M C -0.696 175.471 176.300 -0.222 0.000 1.303 96 M CA 0.111 55.299 55.300 -0.186 0.000 1.116 96 M CB 0.313 32.831 32.600 -0.137 0.000 1.632 96 M HN 0.018 nan 8.290 nan 0.000 0.469 97 K N 6.289 126.473 120.400 -0.359 0.000 2.385 97 K HA 0.644 4.964 4.320 -0.000 0.000 0.248 97 K C -2.802 173.761 176.600 -0.062 0.000 0.955 97 K CA -1.713 54.361 56.287 -0.353 0.000 0.816 97 K CB 1.861 33.851 32.500 -0.850 0.000 1.250 97 K HN 0.426 nan 8.250 nan 0.000 0.434 98 P HA 0.101 nan 4.420 nan 0.000 0.275 98 P C -0.048 177.337 177.300 0.142 0.000 1.227 98 P CA -0.122 62.867 63.100 -0.185 0.000 0.781 98 P CB 0.850 32.456 31.700 -0.157 0.000 0.906 99 G N 2.188 110.997 108.800 0.015 0.000 2.522 99 G HA2 0.293 4.253 3.960 -0.000 0.000 0.304 99 G HA3 0.293 4.253 3.960 -0.000 0.000 0.304 99 G C 1.029 175.899 174.900 -0.050 0.000 1.210 99 G CA -0.778 44.373 45.100 0.085 0.000 0.960 99 G HN 0.551 nan 8.290 nan 0.000 0.497 100 R N -0.683 119.756 120.500 -0.103 0.000 2.189 100 R HA 0.084 4.424 4.340 -0.000 0.000 0.218 100 R C 0.320 176.572 176.300 -0.079 0.000 1.074 100 R CA 0.610 56.656 56.100 -0.089 0.000 0.991 100 R CB -0.085 30.147 30.300 -0.113 0.000 0.883 100 R HN 0.216 nan 8.270 nan 0.000 0.457 101 K N 1.542 121.894 120.400 -0.080 0.000 2.284 101 K HA 0.392 4.712 4.320 -0.000 0.000 0.287 101 K C -0.398 176.169 176.600 -0.054 0.000 1.081 101 K CA 0.180 56.433 56.287 -0.056 0.000 0.910 101 K CB 1.573 34.047 32.500 -0.042 0.000 1.088 101 K HN 0.446 nan 8.250 nan 0.000 0.478 102 G N 2.215 110.989 108.800 -0.043 0.000 2.321 102 G HA2 0.353 4.313 3.960 -0.000 0.000 0.298 102 G HA3 0.353 4.313 3.960 -0.000 0.000 0.298 102 G C -2.049 172.833 174.900 -0.029 0.000 1.385 102 G CA -0.827 44.251 45.100 -0.037 0.000 0.856 102 G HN 0.506 nan 8.290 nan 0.000 0.584 103 I N -0.495 120.064 120.570 -0.018 0.000 2.842 103 I HA 0.627 4.797 4.170 -0.000 0.000 0.297 103 I C -0.986 175.121 176.117 -0.016 0.000 1.380 103 I CA -0.710 60.581 61.300 -0.014 0.000 1.018 103 I CB 2.212 40.217 38.000 0.009 0.000 1.311 103 I HN 0.523 nan 8.210 nan 0.000 0.439 104 S N 7.101 122.782 115.700 -0.032 0.000 2.474 104 S HA 0.590 5.060 4.470 -0.000 0.000 0.321 104 S C -0.554 174.039 174.600 -0.011 0.000 1.080 104 S CA -0.579 57.595 58.200 -0.042 0.000 1.106 104 S CB 0.901 64.046 63.200 -0.093 0.000 0.984 104 S HN 0.351 nan 8.310 nan 0.000 0.464 105 L N 3.968 125.196 121.223 0.008 0.000 2.334 105 L HA 0.447 4.787 4.340 -0.000 0.000 0.277 105 L C 0.537 177.438 176.870 0.051 0.000 1.075 105 L CA -0.989 53.885 54.840 0.058 0.000 0.804 105 L CB 0.613 42.756 42.059 0.140 0.000 1.174 105 L HN 0.597 nan 8.230 nan 0.000 0.438 106 N N 2.877 121.621 118.700 0.073 0.000 2.364 106 N HA 0.308 5.048 4.740 -0.000 0.000 0.264 106 N C -2.262 173.319 175.510 0.119 0.000 1.263 106 N CA -1.881 51.213 53.050 0.074 0.000 0.959 106 N CB -0.172 38.355 38.487 0.066 0.000 1.204 106 N HN 0.139 nan 8.380 nan 0.000 0.550 107 P HA -0.173 nan 4.420 nan 0.000 0.215 107 P C 1.097 178.501 177.300 0.173 0.000 1.157 107 P CA 1.681 64.875 63.100 0.156 0.000 0.874 107 P CB 0.167 31.932 31.700 0.109 0.000 0.790 108 E N -0.284 119.984 120.200 0.114 0.000 2.106 108 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 108 E C 2.064 178.718 176.600 0.090 0.000 0.984 108 E CA 1.476 57.927 56.400 0.085 0.000 0.806 108 E CB -0.684 29.051 29.700 0.057 0.000 0.750 108 E HN 0.239 nan 8.360 nan 0.000 0.458 109 Q N -0.707 119.162 119.800 0.115 0.000 2.079 109 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 109 Q C 1.956 178.060 176.000 0.174 0.000 0.974 109 Q CA 1.512 57.386 55.803 0.117 0.000 0.840 109 Q CB -0.493 28.315 28.738 0.116 0.000 0.898 109 Q HN 0.518 nan 8.270 nan 0.000 0.430 110 W N 0.457 121.764 121.300 0.012 0.000 2.358 110 W HA -0.198 4.462 4.660 -0.000 0.000 0.303 110 W C 2.254 178.777 176.519 0.006 0.000 1.208 110 W CA 1.437 58.789 57.345 0.011 0.000 1.274 110 W CB -0.144 29.325 29.460 0.015 0.000 1.138 110 W HN 0.157 nan 8.180 nan 0.000 0.515 111 S N 0.619 116.322 115.700 0.005 0.000 2.368 111 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 111 S C 1.781 176.288 174.600 -0.155 0.000 1.030 111 S CA 1.804 59.925 58.200 -0.133 0.000 0.999 111 S CB -0.423 62.768 63.200 -0.015 0.000 0.844 111 S HN 0.463 nan 8.310 nan 0.000 0.459 112 Q N 0.130 119.884 119.800 -0.076 0.000 2.230 112 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 112 Q C 2.260 178.196 176.000 -0.105 0.000 0.963 112 Q CA 1.122 56.883 55.803 -0.071 0.000 0.866 112 Q CB -0.239 28.485 28.738 -0.024 0.000 0.931 112 Q HN 0.605 nan 8.270 nan 0.000 0.452 113 L N 0.955 122.100 121.223 -0.131 0.000 2.017 113 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 113 L C 2.000 178.720 176.870 -0.250 0.000 1.073 113 L CA 1.544 56.294 54.840 -0.149 0.000 0.745 113 L CB -0.061 41.934 42.059 -0.106 0.000 0.894 113 L HN 0.058 nan 8.230 nan 0.000 0.432 114 K N -0.160 119.985 120.400 -0.425 0.000 2.057 114 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 114 K C 1.885 178.346 176.600 -0.231 0.000 1.049 114 K CA 1.865 57.907 56.287 -0.409 0.000 0.931 114 K CB -0.201 31.961 32.500 -0.563 0.000 0.714 114 K HN 0.502 nan 8.250 nan 0.000 0.440 115 E N 0.824 120.913 120.200 -0.184 0.000 2.204 115 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 115 E C 1.290 177.835 176.600 -0.091 0.000 0.990 115 E CA 0.948 57.277 56.400 -0.117 0.000 0.821 115 E CB 0.052 29.698 29.700 -0.089 0.000 0.750 115 E HN 0.391 nan 8.360 nan 0.000 0.477 116 Q N -0.071 119.673 119.800 -0.093 0.000 2.220 116 Q HA 0.186 4.526 4.340 -0.000 0.000 0.205 116 Q C 1.659 177.620 176.000 -0.066 0.000 0.865 116 Q CA -0.246 55.517 55.803 -0.067 0.000 0.960 116 Q CB 0.448 29.155 28.738 -0.052 0.000 1.097 116 Q HN 0.288 nan 8.270 nan 0.000 0.493 117 I N 0.174 120.693 120.570 -0.085 0.000 2.208 117 I HA -0.333 3.836 4.170 -0.000 0.000 0.245 117 I C 2.469 178.556 176.117 -0.050 0.000 1.097 117 I CA 1.242 62.498 61.300 -0.073 0.000 1.363 117 I CB -0.180 37.765 38.000 -0.091 0.000 1.051 117 I HN 0.236 nan 8.210 nan 0.000 0.413 118 S N 0.532 116.203 115.700 -0.048 0.000 2.356 118 S HA -0.223 4.246 4.470 -0.000 0.000 0.223 118 S C 1.703 176.286 174.600 -0.029 0.000 1.032 118 S CA 1.844 60.022 58.200 -0.036 0.000 1.005 118 S CB -0.273 62.906 63.200 -0.034 0.000 0.867 118 S HN 0.392 nan 8.310 nan 0.000 0.449 119 D N 0.966 121.348 120.400 -0.030 0.000 2.178 119 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 119 D C 1.923 178.210 176.300 -0.021 0.000 0.974 119 D CA 0.966 54.952 54.000 -0.024 0.000 0.841 119 D CB -0.301 40.484 40.800 -0.024 0.000 0.953 119 D HN 0.469 nan 8.370 nan 0.000 0.478 120 I N 1.303 121.858 120.570 -0.024 0.000 2.202 120 I HA -0.221 3.948 4.170 -0.000 0.000 0.242 120 I C 1.870 177.978 176.117 -0.015 0.000 1.091 120 I CA 1.011 62.300 61.300 -0.019 0.000 1.368 120 I CB -0.092 37.895 38.000 -0.022 0.000 1.058 120 I HN -0.172 nan 8.210 nan 0.000 0.410 121 D N 0.823 121.212 120.400 -0.018 0.000 2.178 121 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 121 D C 1.733 178.026 176.300 -0.012 0.000 0.980 121 D CA 1.147 55.139 54.000 -0.014 0.000 0.842 121 D CB -0.349 40.441 40.800 -0.017 0.000 0.948 121 D HN 0.309 nan 8.370 nan 0.000 0.472 122 D N 0.553 120.945 120.400 -0.013 0.000 2.117 122 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 122 D C 2.046 178.340 176.300 -0.009 0.000 0.987 122 D CA 1.146 55.140 54.000 -0.011 0.000 0.829 122 D CB -0.227 40.566 40.800 -0.012 0.000 0.961 122 D HN 0.131 nan 8.370 nan 0.000 0.460 123 A N 0.690 123.505 122.820 -0.009 0.000 1.902 123 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 123 A C 2.556 180.136 177.584 -0.005 0.000 1.181 123 A CA 1.172 53.205 52.037 -0.007 0.000 0.623 123 A CB -0.769 18.227 19.000 -0.007 0.000 0.818 123 A HN 0.137 nan 8.150 nan 0.000 0.443 124 V N -0.064 119.847 119.914 -0.005 0.000 2.295 124 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 124 V C 2.655 178.747 176.094 -0.004 0.000 1.049 124 V CA 2.355 64.653 62.300 -0.004 0.000 1.024 124 V CB -0.774 31.047 31.823 -0.003 0.000 0.648 124 V HN 0.644 nan 8.190 nan 0.000 0.447 125 R N 0.173 120.670 120.500 -0.005 0.000 2.091 125 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 125 R C 2.315 178.613 176.300 -0.004 0.000 1.136 125 R CA 1.641 57.738 56.100 -0.005 0.000 0.959 125 R CB -0.153 30.143 30.300 -0.006 0.000 0.856 125 R HN 0.481 nan 8.270 nan 0.000 0.437 126 K N -0.004 120.393 120.400 -0.005 0.000 2.362 126 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 126 K C 0.778 177.376 176.600 -0.003 0.000 1.046 126 K CA 0.397 56.682 56.287 -0.004 0.000 0.952 126 K CB 0.011 32.509 32.500 -0.005 0.000 0.753 126 K HN 0.174 nan 8.250 nan 0.000 0.466 127 L N 0.000 121.221 121.223 -0.003 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 127 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502