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 1pcf_1_A 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 0.000 177.333 177.584 -0.418 0.000 1.274 62 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 62 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 63 M N 1.568 120.744 119.600 -0.706 0.000 2.395 63 M HA 0.610 5.090 4.480 0.000 0.000 0.307 63 M C -1.828 174.024 176.300 -0.747 0.000 1.091 63 M CA -0.069 54.900 55.300 -0.551 0.000 0.919 63 M CB 1.313 33.651 32.600 -0.437 0.000 1.662 63 M HN 0.616 nan 8.290 nan 0.000 0.440 64 F N 1.218 121.227 119.950 0.099 0.000 2.553 64 F HA 0.391 4.918 4.527 0.000 0.000 0.335 64 F C 0.371 176.233 175.800 0.104 0.000 1.148 64 F CA -0.705 57.346 58.000 0.085 0.000 0.963 64 F CB 1.497 40.513 39.000 0.026 0.000 1.217 64 F HN 0.503 nan 8.300 nan 0.000 0.441 65 Q N 3.991 123.894 119.800 0.172 0.000 2.314 65 Q HA 0.394 4.734 4.340 0.000 0.000 0.258 65 Q C 0.641 176.571 176.000 -0.116 0.000 0.954 65 Q CA -0.004 55.698 55.803 -0.168 0.000 0.890 65 Q CB 0.946 29.562 28.738 -0.203 0.000 1.210 65 Q HN 0.882 nan 8.270 nan 0.000 0.410 66 I N -0.042 120.409 120.570 -0.198 0.000 4.240 66 I HA 0.600 4.770 4.170 0.000 0.000 0.331 66 I C 0.425 176.475 176.117 -0.112 0.000 1.381 66 I CA -0.185 61.062 61.300 -0.089 0.000 1.136 66 I CB 0.950 38.938 38.000 -0.020 0.000 1.137 66 I HN 0.562 nan 8.210 nan 0.000 0.411 67 G N 1.512 110.194 108.800 -0.197 0.000 2.430 67 G HA2 0.199 4.159 3.960 0.000 0.000 0.300 67 G HA3 0.199 4.159 3.960 0.000 0.000 0.300 67 G C -1.691 173.089 174.900 -0.200 0.000 1.330 67 G CA -0.941 44.071 45.100 -0.147 0.000 0.813 67 G HN 0.190 nan 8.290 nan 0.000 0.487 68 K N 0.464 120.791 120.400 -0.122 0.000 2.447 68 K HA 0.285 4.605 4.320 0.000 0.000 0.281 68 K C 0.897 177.436 176.600 -0.101 0.000 1.031 68 K CA 0.271 56.497 56.287 -0.101 0.000 1.019 68 K CB -0.068 32.396 32.500 -0.060 0.000 0.918 68 K HN 0.530 nan 8.250 nan 0.000 0.476 69 M N 0.688 120.240 119.600 -0.080 0.000 2.856 69 M HA -0.243 4.237 4.480 0.000 0.000 0.189 69 M C -0.922 175.419 176.300 0.067 0.000 0.612 69 M CA 1.382 56.718 55.300 0.061 0.000 0.673 69 M CB -2.270 30.358 32.600 0.047 0.000 2.440 69 M HN 0.725 nan 8.290 nan 0.000 0.437 70 R N -0.616 119.743 120.500 -0.235 0.000 2.532 70 R HA 0.732 5.072 4.340 0.000 0.000 0.297 70 R C -1.284 174.781 176.300 -0.392 0.000 0.984 70 R CA -0.349 55.695 56.100 -0.094 0.000 0.884 70 R CB 1.664 31.930 30.300 -0.057 0.000 1.182 70 R HN 0.070 nan 8.270 nan 0.000 0.442 71 Y N 0.378 120.739 120.300 0.101 0.000 2.524 71 Y HA 0.396 4.946 4.550 0.000 0.000 0.347 71 Y C -0.260 175.705 175.900 0.108 0.000 1.005 71 Y CA -1.079 57.032 58.100 0.018 0.000 1.025 71 Y CB 1.901 40.216 38.460 -0.242 0.000 1.275 71 Y HN 0.152 nan 8.280 nan 0.000 0.460 72 V N 2.153 122.214 119.914 0.245 0.000 2.432 72 V HA 0.429 4.549 4.120 0.000 0.000 0.275 72 V C -0.064 176.159 176.094 0.214 0.000 1.043 72 V CA -0.369 62.037 62.300 0.176 0.000 0.925 72 V CB 1.327 33.200 31.823 0.085 0.000 0.985 72 V HN 0.775 nan 8.190 nan 0.000 0.466 73 S N 4.585 120.360 115.700 0.126 0.000 2.501 73 S HA 0.763 5.233 4.470 0.000 0.000 0.301 73 S C -0.886 173.740 174.600 0.044 0.000 1.096 73 S CA -0.526 57.721 58.200 0.079 0.000 1.063 73 S CB 1.673 64.915 63.200 0.071 0.000 1.042 73 S HN 0.453 nan 8.310 nan 0.000 0.494 74 V N 5.695 125.654 119.914 0.076 0.000 2.487 74 V HA 0.727 4.847 4.120 0.000 0.000 0.298 74 V C -0.061 176.050 176.094 0.028 0.000 1.028 74 V CA -0.762 61.556 62.300 0.030 0.000 0.860 74 V CB 1.379 33.250 31.823 0.080 0.000 0.991 74 V HN 1.010 nan 8.190 nan 0.000 0.427 75 R N 1.881 122.390 120.500 0.015 0.000 2.734 75 R HA 0.557 4.897 4.340 0.000 0.000 0.271 75 R C -1.736 174.605 176.300 0.069 0.000 1.021 75 R CA -0.871 55.253 56.100 0.039 0.000 0.893 75 R CB 2.136 32.459 30.300 0.037 0.000 1.244 75 R HN 0.555 nan 8.270 nan 0.000 0.464 76 D N 1.347 121.799 120.400 0.087 0.000 2.232 76 D HA 0.274 4.914 4.640 0.000 0.000 0.242 76 D C -1.469 174.940 176.300 0.182 0.000 1.093 76 D CA -0.178 53.887 54.000 0.110 0.000 0.845 76 D CB 1.050 41.891 40.800 0.069 0.000 1.124 76 D HN 0.415 nan 8.370 nan 0.000 0.467 77 F N 4.088 124.041 119.950 0.005 0.000 2.577 77 F HA 0.258 4.785 4.527 0.000 0.000 0.344 77 F C 0.191 175.994 175.800 0.004 0.000 1.145 77 F CA -0.736 57.266 58.000 0.003 0.000 0.996 77 F CB 0.540 39.542 39.000 0.003 0.000 1.248 77 F HN 0.460 nan 8.300 nan 0.000 0.447 78 K N 4.395 124.661 120.400 -0.223 0.000 3.071 78 K HA -0.186 4.134 4.320 0.000 0.000 0.265 78 K C 0.898 177.450 176.600 -0.079 0.000 1.060 78 K CA 0.822 56.979 56.287 -0.218 0.000 0.767 78 K CB -1.647 30.621 32.500 -0.387 0.000 1.241 78 K HN 1.417 nan 8.250 nan 0.000 0.486 79 G N -0.267 108.521 108.800 -0.019 0.000 2.162 79 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 79 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 79 G C -0.124 174.799 174.900 0.038 0.000 0.976 79 G CA 0.920 46.025 45.100 0.009 0.000 0.655 79 G HN 0.337 nan 8.290 nan 0.000 0.533 80 K N -0.161 120.283 120.400 0.073 0.000 2.270 80 K HA 0.646 4.966 4.320 0.000 0.000 0.255 80 K C 0.072 176.746 176.600 0.124 0.000 0.936 80 K CA -0.821 55.527 56.287 0.102 0.000 0.809 80 K CB 2.732 35.317 32.500 0.142 0.000 1.131 80 K HN 0.028 nan 8.250 nan 0.000 0.427 81 V N 4.564 124.532 119.914 0.089 0.000 2.567 81 V HA 0.384 4.504 4.120 0.000 0.000 0.289 81 V C -0.203 175.922 176.094 0.051 0.000 1.049 81 V CA -0.605 61.737 62.300 0.070 0.000 0.969 81 V CB 0.866 32.719 31.823 0.051 0.000 0.995 81 V HN 0.572 nan 8.190 nan 0.000 0.471 82 L N 4.998 126.229 121.223 0.014 0.000 2.381 82 L HA 0.614 4.954 4.340 0.000 0.000 0.268 82 L C -1.207 175.611 176.870 -0.088 0.000 0.997 82 L CA -0.675 54.143 54.840 -0.037 0.000 0.818 82 L CB 2.314 44.316 42.059 -0.096 0.000 1.310 82 L HN 0.460 nan 8.230 nan 0.000 0.416 83 I N 2.127 122.620 120.570 -0.129 0.000 2.354 83 I HA 0.280 4.451 4.170 0.000 0.000 0.286 83 I C -0.361 175.658 176.117 -0.163 0.000 1.007 83 I CA 0.013 61.162 61.300 -0.251 0.000 1.167 83 I CB 1.324 38.992 38.000 -0.554 0.000 1.320 83 I HN 0.418 nan 8.210 nan 0.000 0.458 84 D N 7.710 128.047 120.400 -0.105 0.000 2.308 84 D HA 0.442 5.082 4.640 0.000 0.000 0.242 84 D C -0.866 175.444 176.300 0.016 0.000 1.059 84 D CA -0.405 53.571 54.000 -0.041 0.000 0.830 84 D CB 1.525 42.303 40.800 -0.037 0.000 1.161 84 D HN 0.333 nan 8.370 nan 0.000 0.494 85 I N 4.057 124.646 120.570 0.032 0.000 2.355 85 I HA 0.433 4.603 4.170 0.000 0.000 0.288 85 I C 0.247 176.421 176.117 0.095 0.000 0.999 85 I CA -0.569 60.776 61.300 0.075 0.000 1.163 85 I CB 1.468 39.510 38.000 0.070 0.000 1.316 85 I HN 0.168 nan 8.210 nan 0.000 0.454 86 R N 4.796 125.399 120.500 0.171 0.000 2.663 86 R HA 0.386 4.726 4.340 0.000 0.000 0.267 86 R C -1.284 175.142 176.300 0.211 0.000 1.038 86 R CA -0.676 55.495 56.100 0.120 0.000 0.886 86 R CB 2.199 32.504 30.300 0.009 0.000 1.249 86 R HN 0.562 nan 8.270 nan 0.000 0.463 87 E N 1.811 122.070 120.200 0.098 0.000 2.331 87 E HA 0.201 4.551 4.350 0.000 0.000 0.272 87 E C -1.212 175.456 176.600 0.114 0.000 1.036 87 E CA -0.202 56.290 56.400 0.152 0.000 0.864 87 E CB 1.026 30.761 29.700 0.059 0.000 1.035 87 E HN 0.303 nan 8.360 nan 0.000 0.408 88 Y N 0.470 120.874 120.300 0.173 0.000 2.524 88 Y HA 0.329 4.879 4.550 0.000 0.000 0.344 88 Y C -0.543 175.490 175.900 0.221 0.000 1.012 88 Y CA -0.766 57.481 58.100 0.245 0.000 1.068 88 Y CB 1.083 39.689 38.460 0.243 0.000 1.249 88 Y HN 0.516 nan 8.280 nan 0.000 0.468 89 W N 2.495 123.893 121.300 0.163 0.000 2.485 89 W HA 0.630 5.290 4.660 0.000 0.000 0.364 89 W C -0.307 176.283 176.519 0.120 0.000 1.171 89 W CA -0.998 56.412 57.345 0.109 0.000 1.304 89 W CB 0.937 30.428 29.460 0.052 0.000 1.335 89 W HN 0.230 nan 8.180 nan 0.000 0.643 90 M N 3.249 123.039 119.600 0.316 0.000 2.205 90 M HA 0.174 4.654 4.480 0.000 0.000 0.344 90 M C -0.318 176.100 176.300 0.197 0.000 1.085 90 M CA -0.649 54.775 55.300 0.207 0.000 1.001 90 M CB 0.609 33.288 32.600 0.132 0.000 1.626 90 M HN 0.580 nan 8.290 nan 0.000 0.442 91 D N 5.526 126.009 120.400 0.138 0.000 2.447 91 D HA 0.304 4.944 4.640 0.000 0.000 0.265 91 D C -2.300 174.043 176.300 0.073 0.000 1.250 91 D CA -1.614 52.443 54.000 0.094 0.000 1.046 91 D CB -0.364 40.467 40.800 0.051 0.000 1.095 91 D HN 0.322 nan 8.370 nan 0.000 0.555 92 P HA 0.015 nan 4.420 nan 0.000 0.226 92 P C 0.246 177.564 177.300 0.030 0.000 1.153 92 P CA 0.915 64.039 63.100 0.040 0.000 0.777 92 P CB 0.211 31.928 31.700 0.028 0.000 0.794 93 E N -1.564 118.652 120.200 0.026 0.000 2.474 93 E HA 0.277 4.627 4.350 0.000 0.000 0.195 93 E C 1.360 177.972 176.600 0.020 0.000 1.039 93 E CA 0.423 56.834 56.400 0.018 0.000 0.881 93 E CB -0.619 29.087 29.700 0.011 0.000 0.970 93 E HN 0.087 nan 8.360 nan 0.000 0.486 94 G N 0.884 109.703 108.800 0.031 0.000 2.157 94 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 94 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 94 G C -0.151 174.765 174.900 0.026 0.000 0.979 94 G CA 0.015 45.133 45.100 0.030 0.000 0.650 94 G HN 0.312 nan 8.290 nan 0.000 0.529 95 E N 0.532 120.749 120.200 0.029 0.000 2.266 95 E HA 0.630 4.980 4.350 0.000 0.000 0.277 95 E C 0.697 177.327 176.600 0.050 0.000 1.018 95 E CA -0.681 55.729 56.400 0.018 0.000 0.840 95 E CB 0.708 30.415 29.700 0.011 0.000 1.082 95 E HN 0.149 nan 8.360 nan 0.000 0.395 96 M N 2.461 122.073 119.600 0.021 0.000 2.185 96 M HA 0.274 4.754 4.480 0.000 0.000 0.357 96 M C -0.364 176.053 176.300 0.195 0.000 1.260 96 M CA -0.126 55.229 55.300 0.093 0.000 1.124 96 M CB 0.276 32.814 32.600 -0.103 0.000 1.600 96 M HN 0.227 nan 8.290 nan 0.000 0.467 97 K N 4.250 124.835 120.400 0.308 0.000 2.378 97 K HA 0.579 4.899 4.320 0.000 0.000 0.252 97 K C -2.598 174.088 176.600 0.143 0.000 0.931 97 K CA -1.791 54.621 56.287 0.209 0.000 0.794 97 K CB 2.046 34.592 32.500 0.076 0.000 1.181 97 K HN 0.312 nan 8.250 nan 0.000 0.425 98 P HA 0.038 nan 4.420 nan 0.000 0.267 98 P C 0.139 177.296 177.300 -0.239 0.000 1.205 98 P CA 0.011 62.775 63.100 -0.561 0.000 0.765 98 P CB 0.677 32.121 31.700 -0.426 0.000 0.828 99 G N 3.057 111.770 108.800 -0.145 0.000 2.543 99 G HA2 0.177 4.137 3.960 0.000 0.000 0.290 99 G HA3 0.177 4.137 3.960 0.000 0.000 0.290 99 G C 0.916 175.818 174.900 0.003 0.000 1.310 99 G CA -0.669 44.500 45.100 0.115 0.000 1.025 99 G HN 0.352 nan 8.290 nan 0.000 0.502 100 R N -0.691 119.851 120.500 0.069 0.000 2.153 100 R HA 0.025 4.365 4.340 0.000 0.000 0.218 100 R C 0.461 176.771 176.300 0.016 0.000 1.072 100 R CA 0.573 56.685 56.100 0.020 0.000 0.990 100 R CB 0.031 30.353 30.300 0.037 0.000 0.889 100 R HN 0.279 nan 8.270 nan 0.000 0.452 101 K N 1.406 121.830 120.400 0.040 0.000 2.150 101 K HA 0.228 4.548 4.320 0.000 0.000 0.261 101 K C -0.174 176.434 176.600 0.013 0.000 1.127 101 K CA -0.270 56.034 56.287 0.028 0.000 0.989 101 K CB 1.192 33.714 32.500 0.038 0.000 1.475 101 K HN 0.151 nan 8.250 nan 0.000 0.391 102 G N 1.562 110.363 108.800 0.001 0.000 2.608 102 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 102 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 102 G C -1.904 172.995 174.900 -0.001 0.000 1.425 102 G CA -0.657 44.444 45.100 0.001 0.000 0.787 102 G HN 0.400 nan 8.290 nan 0.000 0.484 103 I N 0.019 120.593 120.570 0.007 0.000 2.619 103 I HA 0.620 4.791 4.170 0.000 0.000 0.292 103 I C -0.724 175.390 176.117 -0.005 0.000 1.100 103 I CA -0.730 60.574 61.300 0.006 0.000 1.043 103 I CB 2.200 40.216 38.000 0.026 0.000 1.239 103 I HN 0.394 nan 8.210 nan 0.000 0.420 104 S N 7.725 123.412 115.700 -0.022 0.000 2.438 104 S HA 0.588 5.058 4.470 0.000 0.000 0.316 104 S C -0.503 174.090 174.600 -0.012 0.000 1.084 104 S CA -0.569 57.605 58.200 -0.044 0.000 1.107 104 S CB 0.798 63.940 63.200 -0.096 0.000 0.981 104 S HN 0.376 nan 8.310 nan 0.000 0.466 105 L N 3.667 124.892 121.223 0.003 0.000 2.325 105 L HA 0.522 4.862 4.340 0.000 0.000 0.278 105 L C 0.314 177.214 176.870 0.049 0.000 1.023 105 L CA -1.102 53.770 54.840 0.053 0.000 0.811 105 L CB 1.123 43.258 42.059 0.126 0.000 1.249 105 L HN 0.582 nan 8.230 nan 0.000 0.431 106 N N 2.096 120.840 118.700 0.073 0.000 2.434 106 N HA 0.315 5.055 4.740 0.000 0.000 0.266 106 N C -2.329 173.258 175.510 0.129 0.000 1.223 106 N CA -1.880 51.218 53.050 0.079 0.000 0.972 106 N CB 0.108 38.638 38.487 0.072 0.000 1.207 106 N HN 0.149 nan 8.380 nan 0.000 0.525 107 P HA -0.179 nan 4.420 nan 0.000 0.216 107 P C 1.016 178.425 177.300 0.181 0.000 1.150 107 P CA 1.509 64.721 63.100 0.186 0.000 0.843 107 P CB 0.162 31.942 31.700 0.134 0.000 0.787 108 E N -0.272 119.997 120.200 0.114 0.000 2.110 108 E HA -0.239 4.111 4.350 0.000 0.000 0.193 108 E C 1.938 178.587 176.600 0.082 0.000 0.988 108 E CA 1.130 57.578 56.400 0.080 0.000 0.804 108 E CB -0.212 29.522 29.700 0.056 0.000 0.745 108 E HN 0.288 nan 8.360 nan 0.000 0.458 109 Q N -0.293 119.573 119.800 0.111 0.000 2.172 109 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 109 Q C 1.878 177.974 176.000 0.160 0.000 0.964 109 Q CA 1.184 57.052 55.803 0.108 0.000 0.855 109 Q CB -0.355 28.445 28.738 0.104 0.000 0.918 109 Q HN 0.515 nan 8.270 nan 0.000 0.444 110 W N 0.820 122.124 121.300 0.006 0.000 2.358 110 W HA -0.193 4.467 4.660 0.000 0.000 0.303 110 W C 2.142 178.659 176.519 -0.003 0.000 1.208 110 W CA 1.475 58.821 57.345 0.002 0.000 1.274 110 W CB -0.097 29.365 29.460 0.003 0.000 1.138 110 W HN 0.175 nan 8.180 nan 0.000 0.515 111 S N 0.699 116.356 115.700 -0.073 0.000 2.382 111 S HA -0.263 4.207 4.470 0.000 0.000 0.228 111 S C 1.771 176.262 174.600 -0.183 0.000 1.027 111 S CA 1.865 59.943 58.200 -0.202 0.000 0.991 111 S CB -0.367 62.797 63.200 -0.060 0.000 0.823 111 S HN 0.492 nan 8.310 nan 0.000 0.469 112 Q N -0.023 119.724 119.800 -0.088 0.000 2.119 112 Q HA -0.029 4.311 4.340 0.000 0.000 0.201 112 Q C 2.189 178.131 176.000 -0.097 0.000 0.972 112 Q CA 1.311 57.072 55.803 -0.070 0.000 0.847 112 Q CB -0.325 28.401 28.738 -0.021 0.000 0.903 112 Q HN 0.488 nan 8.270 nan 0.000 0.433 113 L N 1.463 122.625 121.223 -0.102 0.000 2.042 113 L HA -0.211 4.129 4.340 0.000 0.000 0.210 113 L C 1.745 178.484 176.870 -0.218 0.000 1.076 113 L CA 1.918 56.690 54.840 -0.114 0.000 0.749 113 L CB -0.271 41.761 42.059 -0.044 0.000 0.893 113 L HN -0.004 nan 8.230 nan 0.000 0.432 114 K N -0.508 119.653 120.400 -0.399 0.000 2.148 114 K HA -0.149 4.171 4.320 0.000 0.000 0.204 114 K C 1.911 178.372 176.600 -0.231 0.000 1.050 114 K CA 1.570 57.615 56.287 -0.404 0.000 0.942 114 K CB -0.139 32.013 32.500 -0.580 0.000 0.724 114 K HN 0.507 nan 8.250 nan 0.000 0.446 115 E N 0.675 120.763 120.200 -0.187 0.000 2.153 115 E HA -0.163 4.187 4.350 0.000 0.000 0.194 115 E C 1.764 178.308 176.600 -0.092 0.000 0.988 115 E CA 0.766 57.094 56.400 -0.120 0.000 0.811 115 E CB 0.128 29.773 29.700 -0.091 0.000 0.746 115 E HN 0.261 nan 8.360 nan 0.000 0.466 116 Q N 0.053 119.798 119.800 -0.091 0.000 2.444 116 Q HA 0.043 4.384 4.340 0.000 0.000 0.206 116 Q C 2.015 177.978 176.000 -0.062 0.000 0.948 116 Q CA 0.240 56.005 55.803 -0.063 0.000 0.946 116 Q CB 0.279 28.988 28.738 -0.048 0.000 1.027 116 Q HN 0.430 nan 8.270 nan 0.000 0.513 117 I N 0.269 120.789 120.570 -0.083 0.000 2.208 117 I HA -0.305 3.865 4.170 0.000 0.000 0.245 117 I C 2.516 178.604 176.117 -0.049 0.000 1.097 117 I CA 1.168 62.426 61.300 -0.069 0.000 1.363 117 I CB -0.257 37.689 38.000 -0.090 0.000 1.051 117 I HN 0.138 nan 8.210 nan 0.000 0.413 118 S N 0.478 116.149 115.700 -0.048 0.000 2.370 118 S HA -0.227 4.243 4.470 0.000 0.000 0.226 118 S C 1.690 176.273 174.600 -0.028 0.000 1.033 118 S CA 1.917 60.096 58.200 -0.036 0.000 1.011 118 S CB -0.266 62.913 63.200 -0.035 0.000 0.852 118 S HN 0.380 nan 8.310 nan 0.000 0.457 119 D N 0.975 121.358 120.400 -0.029 0.000 2.144 119 D HA 0.016 4.656 4.640 0.000 0.000 0.200 119 D C 1.874 178.163 176.300 -0.019 0.000 0.978 119 D CA 0.844 54.831 54.000 -0.022 0.000 0.833 119 D CB -0.379 40.408 40.800 -0.022 0.000 0.961 119 D HN 0.448 nan 8.370 nan 0.000 0.470 120 I N 1.099 121.656 120.570 -0.021 0.000 2.226 120 I HA -0.250 3.920 4.170 0.000 0.000 0.245 120 I C 1.806 177.916 176.117 -0.013 0.000 1.100 120 I CA 1.098 62.389 61.300 -0.015 0.000 1.374 120 I CB -0.047 37.943 38.000 -0.017 0.000 1.057 120 I HN -0.124 nan 8.210 nan 0.000 0.413 121 D N 0.660 121.050 120.400 -0.016 0.000 2.144 121 D HA -0.169 4.471 4.640 0.000 0.000 0.200 121 D C 1.784 178.077 176.300 -0.012 0.000 0.978 121 D CA 1.148 55.140 54.000 -0.014 0.000 0.833 121 D CB -0.328 40.462 40.800 -0.017 0.000 0.961 121 D HN 0.270 nan 8.370 nan 0.000 0.470 122 D N 0.258 120.650 120.400 -0.013 0.000 2.144 122 D HA -0.089 4.552 4.640 0.000 0.000 0.199 122 D C 1.956 178.251 176.300 -0.009 0.000 0.984 122 D CA 1.120 55.114 54.000 -0.011 0.000 0.834 122 D CB -0.175 40.618 40.800 -0.012 0.000 0.955 122 D HN 0.143 nan 8.370 nan 0.000 0.465 123 A N 0.418 123.233 122.820 -0.008 0.000 1.897 123 A HA -0.092 4.228 4.320 0.000 0.000 0.215 123 A C 2.508 180.089 177.584 -0.005 0.000 1.181 123 A CA 0.913 52.947 52.037 -0.006 0.000 0.620 123 A CB -0.640 18.357 19.000 -0.006 0.000 0.821 123 A HN 0.131 nan 8.150 nan 0.000 0.443 124 V N -0.017 119.894 119.914 -0.005 0.000 2.332 124 V HA -0.265 3.855 4.120 0.000 0.000 0.248 124 V C 2.638 178.729 176.094 -0.004 0.000 1.055 124 V CA 2.285 64.582 62.300 -0.004 0.000 1.038 124 V CB -0.773 31.048 31.823 -0.004 0.000 0.651 124 V HN 0.516 nan 8.190 nan 0.000 0.450 125 R N -0.353 120.143 120.500 -0.006 0.000 2.092 125 R HA -0.139 4.201 4.340 0.000 0.000 0.231 125 R C 2.421 178.718 176.300 -0.005 0.000 1.119 125 R CA 1.378 57.475 56.100 -0.005 0.000 0.970 125 R CB -0.187 30.109 30.300 -0.006 0.000 0.864 125 R HN 0.416 nan 8.270 nan 0.000 0.440 126 K N 0.029 120.426 120.400 -0.005 0.000 2.148 126 K HA -0.017 4.303 4.320 0.000 0.000 0.204 126 K C 0.526 177.124 176.600 -0.004 0.000 1.050 126 K CA 0.712 56.996 56.287 -0.004 0.000 0.942 126 K CB 0.178 32.675 32.500 -0.005 0.000 0.724 126 K HN -0.002 nan 8.250 nan 0.000 0.446 127 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 54.838 54.840 -0.003 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