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_D 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 0.000 177.350 177.584 -0.389 0.000 1.274 62 A CA 0.000 51.906 52.037 -0.219 0.000 0.836 62 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 63 M N 1.687 120.887 119.600 -0.667 0.000 2.395 63 M HA 0.629 5.109 4.480 0.000 0.000 0.307 63 M C -1.738 174.075 176.300 -0.811 0.000 1.091 63 M CA -0.070 54.909 55.300 -0.535 0.000 0.919 63 M CB 1.277 33.645 32.600 -0.387 0.000 1.662 63 M HN 0.610 nan 8.290 nan 0.000 0.440 64 F N 1.026 121.029 119.950 0.088 0.000 2.539 64 F HA 0.402 4.930 4.527 0.000 0.000 0.328 64 F C 0.354 176.221 175.800 0.112 0.000 1.148 64 F CA -0.723 57.328 58.000 0.085 0.000 0.940 64 F CB 1.561 40.581 39.000 0.034 0.000 1.194 64 F HN 0.510 nan 8.300 nan 0.000 0.438 65 Q N 3.997 123.910 119.800 0.189 0.000 2.314 65 Q HA 0.438 4.778 4.340 0.000 0.000 0.258 65 Q C 0.505 176.455 176.000 -0.083 0.000 0.954 65 Q CA -0.064 55.668 55.803 -0.118 0.000 0.890 65 Q CB 0.963 29.609 28.738 -0.153 0.000 1.210 65 Q HN 0.877 nan 8.270 nan 0.000 0.410 66 I N -0.002 120.470 120.570 -0.163 0.000 4.147 66 I HA 0.624 4.794 4.170 0.000 0.000 0.329 66 I C 0.289 176.347 176.117 -0.098 0.000 1.424 66 I CA -0.256 61.002 61.300 -0.068 0.000 1.127 66 I CB 0.906 38.907 38.000 0.001 0.000 1.128 66 I HN 0.565 nan 8.210 nan 0.000 0.417 67 G N 1.043 109.732 108.800 -0.185 0.000 2.349 67 G HA2 0.230 4.190 3.960 0.000 0.000 0.294 67 G HA3 0.230 4.190 3.960 0.000 0.000 0.294 67 G C -1.640 173.139 174.900 -0.202 0.000 1.380 67 G CA -1.039 43.976 45.100 -0.142 0.000 0.811 67 G HN 0.053 nan 8.290 nan 0.000 0.519 68 K N 1.079 121.405 120.400 -0.122 0.000 2.451 68 K HA 0.267 4.587 4.320 0.000 0.000 0.280 68 K C 0.500 177.040 176.600 -0.101 0.000 1.020 68 K CA 0.115 56.341 56.287 -0.102 0.000 1.008 68 K CB 0.269 32.735 32.500 -0.057 0.000 0.917 68 K HN 0.514 nan 8.250 nan 0.000 0.478 69 M N -0.122 119.434 119.600 -0.073 0.000 2.818 69 M HA -0.238 4.242 4.480 0.000 0.000 0.194 69 M C -0.662 175.692 176.300 0.089 0.000 0.586 69 M CA 1.364 56.706 55.300 0.070 0.000 0.664 69 M CB -2.061 30.565 32.600 0.042 0.000 2.418 69 M HN 0.699 nan 8.290 nan 0.000 0.517 70 R N -0.693 119.676 120.500 -0.218 0.000 2.514 70 R HA 0.711 5.051 4.340 0.000 0.000 0.296 70 R C -1.366 174.718 176.300 -0.359 0.000 1.012 70 R CA -0.324 55.732 56.100 -0.074 0.000 0.897 70 R CB 1.732 32.003 30.300 -0.049 0.000 1.184 70 R HN 0.095 nan 8.270 nan 0.000 0.440 71 Y N 0.452 120.827 120.300 0.127 0.000 2.553 71 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 71 Y C -0.321 175.657 175.900 0.130 0.000 1.019 71 Y CA -1.049 57.068 58.100 0.028 0.000 1.032 71 Y CB 2.020 40.316 38.460 -0.273 0.000 1.284 71 Y HN 0.131 nan 8.280 nan 0.000 0.466 72 V N 1.771 121.850 119.914 0.276 0.000 2.394 72 V HA 0.449 4.569 4.120 0.000 0.000 0.282 72 V C -0.232 176.005 176.094 0.239 0.000 1.031 72 V CA -0.514 61.914 62.300 0.214 0.000 0.881 72 V CB 1.476 33.388 31.823 0.148 0.000 0.982 72 V HN 0.754 nan 8.190 nan 0.000 0.451 73 S N 4.205 120.002 115.700 0.161 0.000 2.475 73 S HA 0.700 5.170 4.470 0.000 0.000 0.298 73 S C -0.811 173.835 174.600 0.076 0.000 1.119 73 S CA -0.501 57.763 58.200 0.107 0.000 1.085 73 S CB 1.456 64.723 63.200 0.111 0.000 1.028 73 S HN 0.468 nan 8.310 nan 0.000 0.489 74 V N 6.682 126.653 119.914 0.096 0.000 2.378 74 V HA 0.649 4.769 4.120 0.000 0.000 0.288 74 V C 0.095 176.217 176.094 0.047 0.000 1.016 74 V CA -0.669 61.664 62.300 0.056 0.000 0.840 74 V CB 0.998 32.884 31.823 0.105 0.000 0.994 74 V HN 0.953 nan 8.190 nan 0.000 0.431 75 R N 2.113 122.635 120.500 0.036 0.000 2.817 75 R HA 0.646 4.986 4.340 0.000 0.000 0.268 75 R C -1.710 174.635 176.300 0.076 0.000 1.027 75 R CA -0.885 55.248 56.100 0.055 0.000 0.928 75 R CB 2.155 32.494 30.300 0.066 0.000 1.228 75 R HN 0.477 nan 8.270 nan 0.000 0.469 76 D N 1.413 121.863 120.400 0.084 0.000 2.329 76 D HA 0.227 4.868 4.640 0.000 0.000 0.232 76 D C -1.560 174.826 176.300 0.144 0.000 1.088 76 D CA -0.400 53.656 54.000 0.093 0.000 0.835 76 D CB 0.824 41.654 40.800 0.051 0.000 1.078 76 D HN 0.421 nan 8.370 nan 0.000 0.495 77 F N 4.152 124.103 119.950 0.002 0.000 2.347 77 F HA 0.296 4.823 4.527 0.000 0.000 0.366 77 F C 0.226 176.027 175.800 0.002 0.000 1.107 77 F CA -0.787 57.214 58.000 0.002 0.000 1.058 77 F CB 0.483 39.484 39.000 0.002 0.000 1.236 77 F HN 0.306 nan 8.300 nan 0.000 0.456 78 K N 4.421 124.614 120.400 -0.344 0.000 3.150 78 K HA -0.143 4.177 4.320 0.000 0.000 0.267 78 K C 0.804 177.343 176.600 -0.103 0.000 1.028 78 K CA 0.997 57.111 56.287 -0.288 0.000 0.753 78 K CB -1.535 30.690 32.500 -0.459 0.000 1.288 78 K HN 1.285 nan 8.250 nan 0.000 0.473 79 G N -1.578 107.195 108.800 -0.045 0.000 2.225 79 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 79 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 79 G C -0.084 174.830 174.900 0.024 0.000 0.988 79 G CA 0.612 45.706 45.100 -0.009 0.000 0.625 79 G HN 0.214 nan 8.290 nan 0.000 0.527 80 K N 0.384 120.816 120.400 0.053 0.000 2.259 80 K HA 0.664 4.984 4.320 0.000 0.000 0.252 80 K C -0.094 176.565 176.600 0.099 0.000 0.936 80 K CA -0.758 55.576 56.287 0.078 0.000 0.810 80 K CB 2.838 35.395 32.500 0.095 0.000 1.143 80 K HN 0.078 nan 8.250 nan 0.000 0.427 81 V N 3.799 123.756 119.914 0.071 0.000 2.546 81 V HA 0.372 4.492 4.120 0.000 0.000 0.284 81 V C 0.146 176.266 176.094 0.043 0.000 1.050 81 V CA -0.615 61.718 62.300 0.056 0.000 0.981 81 V CB 0.799 32.643 31.823 0.036 0.000 0.990 81 V HN 0.504 nan 8.190 nan 0.000 0.474 82 L N 5.380 126.618 121.223 0.025 0.000 2.381 82 L HA 0.615 4.955 4.340 0.000 0.000 0.268 82 L C -0.998 175.832 176.870 -0.067 0.000 0.997 82 L CA -0.609 54.222 54.840 -0.015 0.000 0.818 82 L CB 2.347 44.390 42.059 -0.027 0.000 1.310 82 L HN 0.463 nan 8.230 nan 0.000 0.416 83 I N 1.776 122.272 120.570 -0.123 0.000 2.371 83 I HA 0.210 4.380 4.170 0.000 0.000 0.282 83 I C -0.551 175.479 176.117 -0.146 0.000 1.031 83 I CA 0.029 61.186 61.300 -0.239 0.000 1.180 83 I CB 1.331 38.995 38.000 -0.559 0.000 1.336 83 I HN 0.472 nan 8.210 nan 0.000 0.467 84 D N 6.926 127.282 120.400 -0.074 0.000 2.256 84 D HA 0.549 5.189 4.640 0.000 0.000 0.240 84 D C -0.725 175.598 176.300 0.039 0.000 1.062 84 D CA -0.320 53.671 54.000 -0.015 0.000 0.832 84 D CB 1.094 41.893 40.800 -0.001 0.000 1.135 84 D HN 0.315 nan 8.370 nan 0.000 0.484 85 I N 4.253 124.852 120.570 0.049 0.000 2.339 85 I HA 0.503 4.673 4.170 0.000 0.000 0.290 85 I C 0.105 176.287 176.117 0.107 0.000 0.994 85 I CA -0.677 60.679 61.300 0.094 0.000 1.191 85 I CB 1.294 39.348 38.000 0.089 0.000 1.343 85 I HN 0.295 nan 8.210 nan 0.000 0.458 86 R N 4.544 125.154 120.500 0.182 0.000 2.692 86 R HA 0.384 4.724 4.340 0.000 0.000 0.269 86 R C -1.326 175.108 176.300 0.223 0.000 1.030 86 R CA -0.701 55.478 56.100 0.132 0.000 0.882 86 R CB 2.188 32.497 30.300 0.016 0.000 1.250 86 R HN 0.577 nan 8.270 nan 0.000 0.465 87 E N 1.427 121.685 120.200 0.097 0.000 2.301 87 E HA 0.226 4.576 4.350 0.000 0.000 0.275 87 E C -1.293 175.369 176.600 0.104 0.000 1.030 87 E CA -0.230 56.259 56.400 0.147 0.000 0.852 87 E CB 1.073 30.812 29.700 0.065 0.000 1.060 87 E HN 0.292 nan 8.360 nan 0.000 0.401 88 Y N 0.548 120.957 120.300 0.182 0.000 2.524 88 Y HA 0.334 4.884 4.550 0.000 0.000 0.344 88 Y C -0.628 175.416 175.900 0.240 0.000 1.012 88 Y CA -0.728 57.528 58.100 0.261 0.000 1.068 88 Y CB 1.118 39.742 38.460 0.273 0.000 1.249 88 Y HN 0.504 nan 8.280 nan 0.000 0.468 89 W N 2.804 124.204 121.300 0.166 0.000 2.576 89 W HA 0.638 5.298 4.660 0.000 0.000 0.360 89 W C -0.336 176.257 176.519 0.124 0.000 1.109 89 W CA -1.090 56.321 57.345 0.111 0.000 1.237 89 W CB 1.094 30.585 29.460 0.052 0.000 1.369 89 W HN 0.244 nan 8.180 nan 0.000 0.609 90 M N 3.408 123.198 119.600 0.317 0.000 2.205 90 M HA 0.194 4.674 4.480 0.000 0.000 0.344 90 M C -0.352 176.067 176.300 0.197 0.000 1.085 90 M CA -0.616 54.810 55.300 0.211 0.000 1.001 90 M CB 0.655 33.336 32.600 0.135 0.000 1.626 90 M HN 0.582 nan 8.290 nan 0.000 0.442 91 D N 5.460 125.945 120.400 0.141 0.000 2.433 91 D HA 0.333 4.974 4.640 0.000 0.000 0.255 91 D C -2.278 174.068 176.300 0.076 0.000 1.226 91 D CA -1.683 52.378 54.000 0.101 0.000 1.015 91 D CB -0.326 40.508 40.800 0.058 0.000 1.091 91 D HN 0.333 nan 8.370 nan 0.000 0.527 92 P HA -0.013 nan 4.420 nan 0.000 0.230 92 P C 0.241 177.561 177.300 0.033 0.000 1.158 92 P CA 0.935 64.062 63.100 0.044 0.000 0.769 92 P CB 0.206 31.926 31.700 0.033 0.000 0.807 93 E N -1.619 118.599 120.200 0.029 0.000 2.474 93 E HA 0.277 4.627 4.350 0.000 0.000 0.195 93 E C 1.391 178.004 176.600 0.022 0.000 1.039 93 E CA 0.381 56.793 56.400 0.020 0.000 0.881 93 E CB -0.661 29.047 29.700 0.013 0.000 0.970 93 E HN 0.102 nan 8.360 nan 0.000 0.486 94 G N 1.004 109.824 108.800 0.033 0.000 2.141 94 G HA2 -0.299 3.661 3.960 0.000 0.000 0.242 94 G HA3 -0.299 3.661 3.960 0.000 0.000 0.242 94 G C -0.154 174.763 174.900 0.029 0.000 0.982 94 G CA -0.017 45.102 45.100 0.033 0.000 0.662 94 G HN 0.305 nan 8.290 nan 0.000 0.527 95 E N 0.451 120.670 120.200 0.032 0.000 2.301 95 E HA 0.516 4.866 4.350 0.000 0.000 0.275 95 E C 0.640 177.273 176.600 0.055 0.000 1.030 95 E CA -0.665 55.749 56.400 0.023 0.000 0.852 95 E CB 0.627 30.337 29.700 0.017 0.000 1.060 95 E HN 0.136 nan 8.360 nan 0.000 0.401 96 M N 2.695 122.311 119.600 0.028 0.000 2.185 96 M HA 0.248 4.728 4.480 0.000 0.000 0.357 96 M C -0.282 176.139 176.300 0.201 0.000 1.260 96 M CA -0.117 55.244 55.300 0.102 0.000 1.124 96 M CB 0.263 32.809 32.600 -0.091 0.000 1.600 96 M HN 0.164 nan 8.290 nan 0.000 0.467 97 K N 4.464 125.048 120.400 0.308 0.000 2.378 97 K HA 0.582 4.902 4.320 0.000 0.000 0.252 97 K C -2.580 174.105 176.600 0.142 0.000 0.931 97 K CA -1.856 54.557 56.287 0.210 0.000 0.794 97 K CB 1.915 34.463 32.500 0.080 0.000 1.181 97 K HN 0.313 nan 8.250 nan 0.000 0.425 98 P HA 0.058 nan 4.420 nan 0.000 0.271 98 P C 0.139 177.287 177.300 -0.255 0.000 1.226 98 P CA -0.025 62.732 63.100 -0.572 0.000 0.765 98 P CB 0.741 32.186 31.700 -0.425 0.000 0.835 99 G N 3.279 111.989 108.800 -0.149 0.000 2.543 99 G HA2 0.164 4.124 3.960 0.000 0.000 0.290 99 G HA3 0.164 4.124 3.960 0.000 0.000 0.290 99 G C 0.952 175.839 174.900 -0.021 0.000 1.310 99 G CA -0.689 44.454 45.100 0.073 0.000 1.025 99 G HN 0.355 nan 8.290 nan 0.000 0.502 100 R N -0.604 119.918 120.500 0.037 0.000 2.193 100 R HA 0.008 4.348 4.340 0.000 0.000 0.213 100 R C 0.311 176.617 176.300 0.010 0.000 1.055 100 R CA 0.613 56.715 56.100 0.003 0.000 0.995 100 R CB -0.002 30.310 30.300 0.019 0.000 0.893 100 R HN 0.308 nan 8.270 nan 0.000 0.459 101 K N 1.490 121.913 120.400 0.038 0.000 2.183 101 K HA 0.279 4.599 4.320 0.000 0.000 0.272 101 K C -0.056 176.553 176.600 0.014 0.000 1.113 101 K CA -0.279 56.025 56.287 0.029 0.000 0.949 101 K CB 1.300 33.825 32.500 0.041 0.000 1.365 101 K HN 0.132 nan 8.250 nan 0.000 0.420 102 G N 1.704 110.505 108.800 0.001 0.000 2.559 102 G HA2 0.586 4.546 3.960 0.000 0.000 0.291 102 G HA3 0.586 4.546 3.960 0.000 0.000 0.291 102 G C -1.925 172.975 174.900 -0.000 0.000 1.424 102 G CA -0.662 44.440 45.100 0.004 0.000 0.786 102 G HN 0.422 nan 8.290 nan 0.000 0.485 103 I N -0.318 120.257 120.570 0.008 0.000 2.722 103 I HA 0.634 4.804 4.170 0.000 0.000 0.295 103 I C -0.842 175.272 176.117 -0.005 0.000 1.161 103 I CA -0.668 60.633 61.300 0.003 0.000 1.032 103 I CB 2.257 40.271 38.000 0.022 0.000 1.244 103 I HN 0.419 nan 8.210 nan 0.000 0.421 104 S N 7.274 122.958 115.700 -0.027 0.000 2.422 104 S HA 0.589 5.059 4.470 0.000 0.000 0.308 104 S C -0.527 174.065 174.600 -0.012 0.000 1.097 104 S CA -0.553 57.622 58.200 -0.042 0.000 1.099 104 S CB 0.708 63.849 63.200 -0.097 0.000 0.976 104 S HN 0.355 nan 8.310 nan 0.000 0.471 105 L N 3.996 125.221 121.223 0.004 0.000 2.322 105 L HA 0.480 4.820 4.340 0.000 0.000 0.279 105 L C 0.411 177.307 176.870 0.043 0.000 1.036 105 L CA -1.047 53.823 54.840 0.050 0.000 0.807 105 L CB 1.116 43.248 42.059 0.121 0.000 1.226 105 L HN 0.605 nan 8.230 nan 0.000 0.433 106 N N 2.728 121.467 118.700 0.066 0.000 2.379 106 N HA 0.283 5.023 4.740 0.000 0.000 0.260 106 N C -2.310 173.269 175.510 0.115 0.000 1.254 106 N CA -1.722 51.369 53.050 0.068 0.000 0.958 106 N CB 0.080 38.605 38.487 0.063 0.000 1.208 106 N HN 0.161 nan 8.380 nan 0.000 0.532 107 P HA -0.141 nan 4.420 nan 0.000 0.218 107 P C 0.922 178.338 177.300 0.193 0.000 1.148 107 P CA 1.362 64.566 63.100 0.175 0.000 0.822 107 P CB 0.201 31.974 31.700 0.121 0.000 0.784 108 E N -0.027 120.247 120.200 0.124 0.000 2.158 108 E HA -0.171 4.179 4.350 0.000 0.000 0.191 108 E C 1.939 178.594 176.600 0.092 0.000 0.982 108 E CA 1.408 57.862 56.400 0.091 0.000 0.823 108 E CB -0.715 29.022 29.700 0.061 0.000 0.766 108 E HN 0.226 nan 8.360 nan 0.000 0.468 109 Q N -0.540 119.329 119.800 0.115 0.000 2.079 109 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 109 Q C 1.942 178.041 176.000 0.166 0.000 0.974 109 Q CA 1.383 57.253 55.803 0.112 0.000 0.840 109 Q CB -0.521 28.281 28.738 0.106 0.000 0.898 109 Q HN 0.490 nan 8.270 nan 0.000 0.430 110 W N 0.828 122.131 121.300 0.004 0.000 2.342 110 W HA -0.217 4.443 4.660 0.000 0.000 0.297 110 W C 2.194 178.711 176.519 -0.004 0.000 1.213 110 W CA 1.533 58.878 57.345 0.000 0.000 1.251 110 W CB -0.087 29.374 29.460 0.001 0.000 1.136 110 W HN 0.173 nan 8.180 nan 0.000 0.526 111 S N 0.373 116.059 115.700 -0.024 0.000 2.368 111 S HA -0.221 4.249 4.470 0.000 0.000 0.225 111 S C 1.832 176.346 174.600 -0.142 0.000 1.030 111 S CA 1.432 59.548 58.200 -0.140 0.000 0.999 111 S CB -0.383 62.803 63.200 -0.023 0.000 0.844 111 S HN 0.302 nan 8.310 nan 0.000 0.459 112 Q N 0.434 120.194 119.800 -0.066 0.000 2.124 112 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 112 Q C 2.195 178.138 176.000 -0.096 0.000 0.977 112 Q CA 0.986 56.753 55.803 -0.060 0.000 0.850 112 Q CB -0.705 28.023 28.738 -0.017 0.000 0.901 112 Q HN 0.544 nan 8.270 nan 0.000 0.429 113 L N 1.298 122.447 121.223 -0.123 0.000 2.027 113 L HA -0.131 4.209 4.340 0.000 0.000 0.206 113 L C 1.967 178.684 176.870 -0.255 0.000 1.074 113 L CA 1.842 56.588 54.840 -0.156 0.000 0.745 113 L CB -0.406 41.577 42.059 -0.127 0.000 0.898 113 L HN -0.008 nan 8.230 nan 0.000 0.433 114 K N -0.319 119.826 120.400 -0.424 0.000 2.097 114 K HA -0.191 4.129 4.320 0.000 0.000 0.206 114 K C 1.922 178.384 176.600 -0.230 0.000 1.049 114 K CA 1.778 57.822 56.287 -0.406 0.000 0.933 114 K CB -0.214 31.967 32.500 -0.531 0.000 0.717 114 K HN 0.482 nan 8.250 nan 0.000 0.442 115 E N 0.748 120.841 120.200 -0.178 0.000 2.209 115 E HA -0.188 4.162 4.350 0.000 0.000 0.196 115 E C 1.012 177.557 176.600 -0.092 0.000 0.993 115 E CA 0.937 57.268 56.400 -0.115 0.000 0.819 115 E CB 0.108 29.758 29.700 -0.085 0.000 0.745 115 E HN 0.336 nan 8.360 nan 0.000 0.477 116 Q N -0.159 119.583 119.800 -0.096 0.000 2.186 116 Q HA 0.199 4.540 4.340 0.000 0.000 0.241 116 Q C 1.356 177.313 176.000 -0.072 0.000 0.849 116 Q CA -0.268 55.493 55.803 -0.069 0.000 1.053 116 Q CB 0.552 29.256 28.738 -0.057 0.000 1.146 116 Q HN 0.288 nan 8.270 nan 0.000 0.475 117 I N -0.219 120.296 120.570 -0.091 0.000 2.226 117 I HA -0.290 3.880 4.170 0.000 0.000 0.245 117 I C 2.421 178.504 176.117 -0.056 0.000 1.100 117 I CA 1.126 62.377 61.300 -0.081 0.000 1.374 117 I CB -0.102 37.837 38.000 -0.101 0.000 1.057 117 I HN 0.235 nan 8.210 nan 0.000 0.413 118 S N 0.505 116.175 115.700 -0.051 0.000 2.368 118 S HA -0.216 4.254 4.470 0.000 0.000 0.225 118 S C 1.703 176.284 174.600 -0.031 0.000 1.030 118 S CA 1.754 59.932 58.200 -0.038 0.000 0.999 118 S CB -0.268 62.911 63.200 -0.035 0.000 0.844 118 S HN 0.383 nan 8.310 nan 0.000 0.459 119 D N 1.037 121.418 120.400 -0.033 0.000 2.117 119 D HA -0.014 4.626 4.640 0.000 0.000 0.198 119 D C 1.933 178.219 176.300 -0.024 0.000 0.982 119 D CA 1.059 55.043 54.000 -0.026 0.000 0.828 119 D CB -0.352 40.433 40.800 -0.026 0.000 0.967 119 D HN 0.463 nan 8.370 nan 0.000 0.464 120 I N 1.382 121.935 120.570 -0.029 0.000 2.226 120 I HA -0.241 3.929 4.170 0.000 0.000 0.245 120 I C 1.862 177.967 176.117 -0.020 0.000 1.100 120 I CA 1.060 62.346 61.300 -0.024 0.000 1.374 120 I CB -0.115 37.867 38.000 -0.029 0.000 1.057 120 I HN -0.163 nan 8.210 nan 0.000 0.413 121 D N 0.479 120.865 120.400 -0.023 0.000 2.144 121 D HA -0.223 4.417 4.640 0.000 0.000 0.199 121 D C 1.731 178.022 176.300 -0.016 0.000 0.984 121 D CA 1.457 55.445 54.000 -0.019 0.000 0.834 121 D CB -0.389 40.398 40.800 -0.022 0.000 0.955 121 D HN 0.402 nan 8.370 nan 0.000 0.465 122 D N 0.198 120.588 120.400 -0.017 0.000 2.117 122 D HA -0.098 4.542 4.640 0.000 0.000 0.197 122 D C 1.948 178.241 176.300 -0.011 0.000 0.987 122 D CA 1.605 55.597 54.000 -0.014 0.000 0.829 122 D CB 0.026 40.818 40.800 -0.014 0.000 0.961 122 D HN 0.086 nan 8.370 nan 0.000 0.460 123 A N -0.172 122.641 122.820 -0.011 0.000 1.969 123 A HA -0.076 4.244 4.320 0.000 0.000 0.218 123 A C 2.449 180.029 177.584 -0.008 0.000 1.169 123 A CA 1.301 53.333 52.037 -0.009 0.000 0.635 123 A CB -0.739 18.256 19.000 -0.009 0.000 0.810 123 A HN 0.239 nan 8.150 nan 0.000 0.445 124 V N -0.136 119.773 119.914 -0.008 0.000 2.295 124 V HA -0.254 3.866 4.120 0.000 0.000 0.246 124 V C 2.647 178.737 176.094 -0.007 0.000 1.049 124 V CA 2.338 64.634 62.300 -0.007 0.000 1.024 124 V CB -0.720 31.099 31.823 -0.007 0.000 0.648 124 V HN 0.646 nan 8.190 nan 0.000 0.447 125 R N -0.145 120.350 120.500 -0.008 0.000 2.092 125 R HA -0.113 4.227 4.340 0.000 0.000 0.231 125 R C 2.276 178.572 176.300 -0.006 0.000 1.119 125 R CA 1.354 57.450 56.100 -0.007 0.000 0.970 125 R CB -0.039 30.256 30.300 -0.008 0.000 0.864 125 R HN 0.446 nan 8.270 nan 0.000 0.440 126 K N -0.519 119.877 120.400 -0.006 0.000 2.314 126 K HA 0.112 4.432 4.320 0.000 0.000 0.198 126 K C 0.567 177.164 176.600 -0.005 0.000 1.045 126 K CA 0.301 56.585 56.287 -0.006 0.000 0.988 126 K CB 0.349 32.845 32.500 -0.006 0.000 0.783 126 K HN 0.123 nan 8.250 nan 0.000 0.484 127 L N 0.000 121.220 121.223 -0.005 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 -0.004 0.000 0.813 127 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502