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 2zwg_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXXXXX XGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHXD PVPTPRAAAR AAVDELQGAP LLP 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.643 177.584 0.099 0.000 1.274 40 A CA 0.000 52.078 52.037 0.068 0.000 0.836 40 A CB 0.000 19.031 19.000 0.051 0.000 0.831 41 A N 3.444 126.342 122.820 0.130 0.000 2.425 41 A HA 0.707 5.026 4.320 -0.002 0.000 0.242 41 A C -1.822 175.862 177.584 0.166 0.000 1.077 41 A CA -0.732 51.423 52.037 0.196 0.000 0.781 41 A CB -0.674 18.483 19.000 0.263 0.000 1.020 41 A HN 0.606 nan 8.150 nan 0.000 0.494 42 P HA 0.148 nan 4.420 nan 0.000 0.269 42 P C -0.191 177.219 177.300 0.184 0.000 1.217 42 P CA -0.218 62.910 63.100 0.047 0.000 0.783 42 P CB 0.342 31.888 31.700 -0.256 0.000 0.898 43 E N 0.143 120.425 120.200 0.136 0.000 2.408 43 E HA 0.097 4.446 4.350 -0.002 0.000 0.259 43 E C 0.418 177.182 176.600 0.272 0.000 1.110 43 E CA 0.045 56.543 56.400 0.163 0.000 0.929 43 E CB 0.109 29.873 29.700 0.106 0.000 0.971 43 E HN 0.513 nan 8.360 nan 0.000 0.438 44 S N 0.891 116.700 115.700 0.183 0.000 2.589 44 S HA 0.470 4.939 4.470 -0.002 0.000 0.265 44 S C -0.059 174.665 174.600 0.206 0.000 1.342 44 S CA -0.538 57.732 58.200 0.117 0.000 1.005 44 S CB 0.105 63.289 63.200 -0.027 0.000 0.909 44 S HN 0.435 nan 8.310 nan 0.000 0.555 45 F N -1.754 118.227 119.950 0.051 0.000 2.662 45 F HA 0.828 5.353 4.527 -0.002 0.000 0.312 45 F C -1.425 174.387 175.800 0.020 0.000 1.113 45 F CA -1.073 56.942 58.000 0.024 0.000 0.951 45 F CB 1.654 40.659 39.000 0.008 0.000 1.344 45 F HN 0.581 nan 8.300 nan 0.000 0.462 46 D N 0.957 121.474 120.400 0.195 0.000 2.738 46 D HA 0.350 4.989 4.640 -0.002 0.000 0.218 46 D C -1.575 174.822 176.300 0.162 0.000 1.345 46 D CA -0.016 54.046 54.000 0.102 0.000 0.943 46 D CB 1.778 42.579 40.800 0.002 0.000 1.514 46 D HN 0.966 nan 8.370 nan 0.000 0.585 47 E N 0.563 120.878 120.200 0.192 0.000 2.445 47 E HA 0.599 4.948 4.350 -0.002 0.000 0.279 47 E C -1.478 175.212 176.600 0.150 0.000 1.018 47 E CA -1.052 55.440 56.400 0.153 0.000 0.816 47 E CB 1.248 31.044 29.700 0.160 0.000 1.356 47 E HN 0.034 nan 8.360 nan 0.000 0.462 48 V N 1.906 121.896 119.914 0.126 0.000 2.350 48 V HA 0.299 4.418 4.120 -0.002 0.000 0.276 48 V C -1.283 174.911 176.094 0.167 0.000 1.028 48 V CA -0.511 61.862 62.300 0.122 0.000 0.860 48 V CB 0.349 32.213 31.823 0.068 0.000 0.990 48 V HN 0.624 nan 8.190 nan 0.000 0.453 49 Y N 4.555 124.881 120.300 0.044 0.000 2.331 49 Y HA 0.437 4.986 4.550 -0.002 0.000 0.334 49 Y C 0.698 176.614 175.900 0.026 0.000 0.960 49 Y CA -1.361 56.757 58.100 0.030 0.000 1.130 49 Y CB 1.088 39.567 38.460 0.031 0.000 1.164 49 Y HN 0.736 nan 8.280 nan 0.000 0.458 50 K N 5.026 125.118 120.400 -0.514 0.000 3.156 50 K HA -0.245 4.074 4.320 -0.002 0.000 0.266 50 K C 0.903 177.418 176.600 -0.142 0.000 0.966 50 K CA 1.052 57.113 56.287 -0.377 0.000 0.719 50 K CB -1.581 30.618 32.500 -0.501 0.000 1.333 50 K HN 1.322 nan 8.250 nan 0.000 0.468 51 G N -0.436 108.320 108.800 -0.074 0.000 2.179 51 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.260 51 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.260 51 G C -0.035 174.872 174.900 0.013 0.000 0.977 51 G CA 0.662 45.748 45.100 -0.024 0.000 0.641 51 G HN 0.419 nan 8.290 nan 0.000 0.533 52 R N -0.522 120.003 120.500 0.043 0.000 2.740 52 R HA 0.602 4.941 4.340 -0.002 0.000 0.282 52 R C 0.036 176.403 176.300 0.112 0.000 0.969 52 R CA -1.008 55.138 56.100 0.077 0.000 0.918 52 R CB 1.554 31.911 30.300 0.095 0.000 1.175 52 R HN 0.174 nan 8.270 nan 0.000 0.464 53 R N 3.671 124.228 120.500 0.095 0.000 2.216 53 R HA 0.273 4.612 4.340 -0.002 0.000 0.332 53 R C -0.383 175.996 176.300 0.132 0.000 1.056 53 R CA -0.233 55.927 56.100 0.100 0.000 0.901 53 R CB 0.247 30.581 30.300 0.057 0.000 1.039 53 R HN 0.595 nan 8.270 nan 0.000 0.456 54 I N 1.026 121.702 120.570 0.178 0.000 2.404 54 I HA 0.450 4.619 4.170 -0.002 0.000 0.293 54 I C -0.949 175.263 176.117 0.160 0.000 0.992 54 I CA -0.971 60.464 61.300 0.225 0.000 1.149 54 I CB 2.104 40.292 38.000 0.314 0.000 1.315 54 I HN 0.525 nan 8.210 nan 0.000 0.446 55 Q N 3.630 123.422 119.800 -0.014 0.000 2.397 55 Q HA 0.791 5.130 4.340 -0.002 0.000 0.275 55 Q C -0.652 174.904 176.000 -0.740 0.000 1.090 55 Q CA -0.995 54.593 55.803 -0.358 0.000 0.809 55 Q CB 2.901 31.556 28.738 -0.140 0.000 1.362 55 Q HN 0.997 nan 8.270 nan 0.000 0.431 56 G N 1.181 109.181 108.800 -1.334 0.000 2.667 56 G HA2 0.775 4.734 3.960 -0.002 0.000 0.298 56 G HA3 0.775 4.734 3.960 -0.002 0.000 0.298 56 G C -1.521 172.994 174.900 -0.641 0.000 1.377 56 G CA -0.709 43.842 45.100 -0.915 0.000 0.964 56 G HN 0.591 nan 8.290 nan 0.000 0.493 57 R N 1.194 121.151 120.500 -0.905 0.000 2.629 57 R HA 0.581 4.920 4.340 -0.002 0.000 0.266 57 R C -3.245 172.447 176.300 -1.013 0.000 1.051 57 R CA -1.673 54.009 56.100 -0.696 0.000 0.895 57 R CB 2.429 32.539 30.300 -0.316 0.000 1.246 57 R HN 0.412 nan 8.270 nan 0.000 0.459 58 P HA 0.168 nan 4.420 nan 0.000 0.274 58 P C -0.781 176.433 177.300 -0.142 0.000 1.231 58 P CA -0.110 62.868 63.100 -0.202 0.000 0.790 58 P CB 1.451 33.180 31.700 0.048 0.000 0.951 72 Y N 0.938 121.309 120.300 0.119 0.000 2.479 72 Y HA 0.604 5.153 4.550 -0.002 0.000 0.338 72 Y C -1.035 174.854 175.900 -0.017 0.000 1.055 72 Y CA -0.753 57.389 58.100 0.070 0.000 1.023 72 Y CB 1.780 40.311 38.460 0.119 0.000 1.287 72 Y HN 0.078 nan 8.280 nan 0.000 0.447 73 E N 4.071 124.080 120.200 -0.318 0.000 2.183 73 E HA 0.651 5.000 4.350 -0.002 0.000 0.271 73 E C -1.462 174.914 176.600 -0.374 0.000 0.919 73 E CA -1.008 55.207 56.400 -0.309 0.000 0.781 73 E CB 2.646 32.176 29.700 -0.283 0.000 1.140 73 E HN 0.340 nan 8.360 nan 0.000 0.402 74 V N 3.363 123.032 119.914 -0.408 0.000 2.680 74 V HA 0.511 4.630 4.120 -0.002 0.000 0.309 74 V C -1.101 174.646 176.094 -0.579 0.000 1.052 74 V CA -0.739 61.384 62.300 -0.295 0.000 0.908 74 V CB 1.107 32.912 31.823 -0.030 0.000 1.001 74 V HN 0.521 nan 8.190 nan 0.000 0.431 75 F N 2.164 122.077 119.950 -0.061 0.000 2.565 75 F HA 0.695 5.221 4.527 -0.001 0.000 0.313 75 F C -0.229 175.575 175.800 0.008 0.000 1.091 75 F CA -0.953 57.029 58.000 -0.030 0.000 0.915 75 F CB 2.180 41.143 39.000 -0.060 0.000 1.208 75 F HN 0.125 nan 8.300 nan 0.000 0.453 76 V N 2.344 122.373 119.914 0.193 0.000 2.378 76 V HA 0.266 4.385 4.120 -0.002 0.000 0.288 76 V C -0.615 175.560 176.094 0.136 0.000 1.016 76 V CA -1.069 61.321 62.300 0.150 0.000 0.840 76 V CB 1.143 33.036 31.823 0.118 0.000 0.994 76 V HN 0.829 nan 8.190 nan 0.000 0.431 77 D N 4.511 124.979 120.400 0.114 0.000 2.701 77 D HA -0.214 4.425 4.640 -0.002 0.000 0.235 77 D C 1.360 177.705 176.300 0.076 0.000 1.155 77 D CA 1.685 55.732 54.000 0.078 0.000 0.649 77 D CB -0.969 39.871 40.800 0.065 0.000 1.050 77 D HN 1.398 nan 8.370 nan 0.000 0.425 78 G N -2.275 106.585 108.800 0.099 0.000 2.179 78 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 78 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 78 G C 0.346 175.370 174.900 0.207 0.000 0.977 78 G CA 0.248 45.387 45.100 0.064 0.000 0.641 78 G HN 0.598 nan 8.290 nan 0.000 0.533 79 V N 1.383 121.437 119.914 0.234 0.000 2.370 79 V HA 0.462 4.581 4.120 -0.002 0.000 0.279 79 V C 0.776 176.989 176.094 0.197 0.000 1.029 79 V CA -0.547 61.874 62.300 0.202 0.000 0.870 79 V CB 1.687 33.578 31.823 0.113 0.000 0.984 79 V HN 0.469 nan 8.190 nan 0.000 0.451 80 Q N 2.844 122.720 119.800 0.126 0.000 2.330 80 Q HA 0.258 4.597 4.340 -0.002 0.000 0.279 80 Q C -0.829 175.101 176.000 -0.116 0.000 1.024 80 Q CA -0.213 55.450 55.803 -0.233 0.000 0.900 80 Q CB 0.880 29.479 28.738 -0.232 0.000 1.221 80 Q HN 0.653 nan 8.270 nan 0.000 0.396 81 L N 5.006 126.127 121.223 -0.170 0.000 2.305 81 L HA 0.240 4.579 4.340 -0.002 0.000 0.284 81 L C -0.668 176.196 176.870 -0.011 0.000 1.013 81 L CA -0.431 54.388 54.840 -0.035 0.000 0.819 81 L CB 1.297 43.351 42.059 -0.008 0.000 1.227 81 L HN 0.666 nan 8.230 nan 0.000 0.417 82 H N 5.273 124.338 119.070 -0.008 0.000 3.004 82 H HA 0.378 4.933 4.556 -0.001 0.000 0.316 82 H C -1.062 174.304 175.328 0.062 0.000 1.014 82 H CA 0.593 56.659 56.048 0.031 0.000 1.454 82 H CB 0.741 30.541 29.762 0.063 0.000 1.472 82 H HN 0.601 nan 8.280 nan 0.000 0.571 83 V N 3.308 122.960 119.914 -0.436 0.000 3.040 83 V HA 0.656 4.775 4.120 -0.002 0.000 0.312 83 V C -0.550 175.382 176.094 -0.271 0.000 1.115 83 V CA -1.108 61.081 62.300 -0.185 0.000 0.998 83 V CB 2.548 34.418 31.823 0.078 0.000 1.042 83 V HN 0.757 nan 8.190 nan 0.000 0.433 84 M N 2.437 121.999 119.600 -0.065 0.000 2.484 84 M HA 0.577 5.056 4.480 -0.002 0.000 0.289 84 M C -0.808 175.284 176.300 -0.345 0.000 1.206 84 M CA -0.530 54.687 55.300 -0.138 0.000 0.892 84 M CB 3.106 35.658 32.600 -0.080 0.000 1.712 84 M HN 0.880 nan 8.290 nan 0.000 0.462 85 R N 1.819 121.895 120.500 -0.707 0.000 2.407 85 R HA 0.442 4.781 4.340 -0.002 0.000 0.303 85 R C -0.954 174.986 176.300 -0.600 0.000 0.981 85 R CA -0.525 54.841 56.100 -1.223 0.000 0.905 85 R CB 0.915 30.283 30.300 -1.554 0.000 1.099 85 R HN 0.660 nan 8.270 nan 0.000 0.459 86 N N 1.906 120.296 118.700 -0.516 0.000 2.495 86 N HA 0.116 4.855 4.740 -0.002 0.000 0.280 86 N C 0.662 176.025 175.510 -0.245 0.000 1.168 86 N CA 0.196 53.077 53.050 -0.282 0.000 0.978 86 N CB 1.528 39.894 38.487 -0.202 0.000 1.191 86 N HN 0.725 nan 8.380 nan 0.000 0.497 87 A N 0.933 123.660 122.820 -0.155 0.000 1.958 87 A HA -0.237 4.082 4.320 -0.002 0.000 0.221 87 A C 1.260 178.778 177.584 -0.110 0.000 1.178 87 A CA 2.152 54.118 52.037 -0.118 0.000 0.642 87 A CB -0.541 18.413 19.000 -0.077 0.000 0.816 87 A HN 0.805 nan 8.150 nan 0.000 0.453 88 D N -2.234 118.103 120.400 -0.105 0.000 2.336 88 D HA 0.278 4.917 4.640 -0.002 0.000 0.229 88 D C 1.152 177.397 176.300 -0.091 0.000 1.061 88 D CA 1.050 55.002 54.000 -0.080 0.000 0.875 88 D CB -0.591 40.173 40.800 -0.060 0.000 0.904 88 D HN 0.877 nan 8.370 nan 0.000 0.525 89 G N -0.692 108.017 108.800 -0.152 0.000 2.217 89 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.246 89 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.246 89 G C 0.530 175.333 174.900 -0.161 0.000 0.990 89 G CA 0.242 45.256 45.100 -0.144 0.000 0.627 89 G HN 0.461 nan 8.290 nan 0.000 0.522 90 S N -0.620 114.984 115.700 -0.160 0.000 2.634 90 S HA 0.663 5.132 4.470 -0.002 0.000 0.261 90 S C -0.272 174.125 174.600 -0.338 0.000 1.271 90 S CA 0.252 58.407 58.200 -0.075 0.000 0.985 90 S CB 0.693 63.869 63.200 -0.040 0.000 0.968 90 S HN 0.415 nan 8.310 nan 0.000 0.568 91 W N 0.683 121.920 121.300 -0.105 0.000 2.950 91 W HA 0.691 5.350 4.660 -0.002 0.000 0.340 91 W C -0.458 175.983 176.519 -0.129 0.000 1.139 91 W CA -0.727 56.543 57.345 -0.124 0.000 1.188 91 W CB 0.954 30.328 29.460 -0.142 0.000 1.426 91 W HN 0.422 nan 8.180 nan 0.000 0.531 92 I N -0.293 120.314 120.570 0.061 0.000 3.074 92 I HA 0.808 4.977 4.170 -0.002 0.000 0.310 92 I C -0.381 175.704 176.117 -0.053 0.000 1.153 92 I CA -1.122 60.145 61.300 -0.054 0.000 0.993 92 I CB 1.243 39.099 38.000 -0.239 0.000 1.237 92 I HN 0.427 nan 8.210 nan 0.000 0.443 93 S N 1.426 117.097 115.700 -0.049 0.000 2.715 93 S HA 0.471 4.940 4.470 -0.002 0.000 0.307 93 S C 0.572 175.227 174.600 0.091 0.000 1.119 93 S CA -0.181 58.031 58.200 0.020 0.000 0.937 93 S CB 1.919 65.153 63.200 0.058 0.000 1.150 93 S HN 0.718 nan 8.310 nan 0.000 0.521 94 V N 1.140 121.215 119.914 0.269 0.000 2.913 94 V HA -0.039 4.079 4.120 -0.002 0.000 0.260 94 V C 1.620 177.841 176.094 0.211 0.000 1.098 94 V CA 1.929 64.448 62.300 0.365 0.000 1.121 94 V CB -0.366 31.622 31.823 0.276 0.000 0.714 94 V HN 0.898 nan 8.190 nan 0.000 0.487 95 V N -2.918 117.079 119.914 0.138 0.000 3.596 95 V HA 0.440 4.559 4.120 -0.002 0.000 0.289 95 V C 0.919 177.067 176.094 0.089 0.000 1.336 95 V CA 0.848 63.209 62.300 0.102 0.000 1.137 95 V CB 0.362 32.232 31.823 0.079 0.000 0.966 95 V HN 0.348 nan 8.190 nan 0.000 0.428 96 S N 0.193 115.949 115.700 0.094 0.000 2.598 96 S HA 0.330 4.799 4.470 -0.002 0.000 0.209 96 S C -0.140 174.502 174.600 0.069 0.000 1.029 96 S CA -0.500 57.741 58.200 0.070 0.000 1.172 96 S CB -0.300 62.924 63.200 0.040 0.000 1.427 96 S HN 0.749 nan 8.310 nan 0.000 0.418 100 P HA 0.251 nan 4.420 nan 0.000 0.271 100 P C -0.310 176.994 177.300 0.007 0.000 1.216 100 P CA -0.379 62.718 63.100 -0.006 0.000 0.771 100 P CB 1.003 32.693 31.700 -0.017 0.000 0.864 101 V N 0.668 120.599 119.914 0.028 0.000 3.001 101 V HA 0.544 4.663 4.120 -0.002 0.000 0.314 101 V C -2.008 174.125 176.094 0.065 0.000 1.099 101 V CA -2.303 60.011 62.300 0.024 0.000 0.989 101 V CB 1.997 33.819 31.823 -0.002 0.000 1.040 101 V HN 0.250 nan 8.190 nan 0.000 0.434 102 P HA 0.034 nan 4.420 nan 0.000 0.221 102 P C 0.564 177.943 177.300 0.131 0.000 1.150 102 P CA 1.550 64.688 63.100 0.062 0.000 0.800 102 P CB 0.061 31.763 31.700 0.003 0.000 0.787 103 T N -6.292 108.257 114.554 -0.008 0.000 2.864 103 T HA 0.450 4.799 4.350 -0.002 0.000 0.299 103 T C -2.609 171.735 174.700 -0.593 0.000 1.166 103 T CA -2.070 59.865 62.100 -0.275 0.000 1.007 103 T CB 2.052 70.744 68.868 -0.293 0.000 1.219 103 T HN -0.336 nan 8.240 nan 0.000 0.506 104 P HA -0.019 nan 4.420 nan 0.000 0.217 104 P C 1.509 178.524 177.300 -0.474 0.000 1.150 104 P CA 0.791 63.338 63.100 -0.921 0.000 0.832 104 P CB 0.078 31.049 31.700 -1.215 0.000 0.787 105 R N 0.195 120.252 120.500 -0.738 0.000 2.096 105 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 105 R C 2.092 178.053 176.300 -0.566 0.000 1.127 105 R CA 1.600 57.050 56.100 -1.082 0.000 0.968 105 R CB -0.781 28.690 30.300 -1.382 0.000 0.861 105 R HN 0.055 nan 8.270 nan 0.000 0.440 106 A N 0.613 123.184 122.820 -0.415 0.000 1.933 106 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 106 A C 2.318 179.782 177.584 -0.200 0.000 1.175 106 A CA 1.552 53.421 52.037 -0.280 0.000 0.628 106 A CB -0.640 18.249 19.000 -0.185 0.000 0.814 106 A HN 0.533 nan 8.150 nan 0.000 0.444 107 A N -0.161 122.560 122.820 -0.164 0.000 1.930 107 A HA 0.215 4.534 4.320 -0.002 0.000 0.217 107 A C 2.482 180.028 177.584 -0.062 0.000 1.175 107 A CA 1.871 53.864 52.037 -0.074 0.000 0.627 107 A CB -0.930 18.059 19.000 -0.019 0.000 0.815 107 A HN 0.988 nan 8.150 nan 0.000 0.443 108 A N 0.068 122.845 122.820 -0.072 0.000 1.877 108 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 108 A C 2.242 179.781 177.584 -0.074 0.000 1.186 108 A CA 1.560 53.596 52.037 -0.001 0.000 0.620 108 A CB -0.479 18.607 19.000 0.143 0.000 0.822 108 A HN 0.550 nan 8.150 nan 0.000 0.443 109 R N -0.533 119.799 120.500 -0.281 0.000 2.096 109 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 109 R C 2.435 178.656 176.300 -0.132 0.000 1.127 109 R CA 1.144 56.933 56.100 -0.518 0.000 0.968 109 R CB -0.474 29.233 30.300 -0.989 0.000 0.861 109 R HN 0.514 nan 8.270 nan 0.000 0.440 110 A N 1.310 124.076 122.820 -0.091 0.000 1.933 110 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 110 A C 2.361 179.972 177.584 0.045 0.000 1.175 110 A CA 1.635 53.672 52.037 -0.000 0.000 0.628 110 A CB -0.534 18.458 19.000 -0.012 0.000 0.814 110 A HN 0.396 nan 8.150 nan 0.000 0.444 111 A N -0.516 122.329 122.820 0.041 0.000 1.873 111 A HA 0.004 4.323 4.320 -0.002 0.000 0.215 111 A C 2.213 179.856 177.584 0.098 0.000 1.186 111 A CA 1.721 53.798 52.037 0.067 0.000 0.616 111 A CB -0.992 18.046 19.000 0.064 0.000 0.823 111 A HN 0.390 nan 8.150 nan 0.000 0.442 112 V N 0.864 120.862 119.914 0.140 0.000 2.332 112 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 112 V C 2.191 178.386 176.094 0.169 0.000 1.055 112 V CA 2.383 64.798 62.300 0.191 0.000 1.038 112 V CB -0.887 31.150 31.823 0.356 0.000 0.651 112 V HN 0.507 nan 8.190 nan 0.000 0.450 113 D N -0.450 120.069 120.400 0.199 0.000 2.123 113 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 113 D C 2.267 178.616 176.300 0.083 0.000 0.992 113 D CA 1.231 55.313 54.000 0.136 0.000 0.833 113 D CB -0.270 40.613 40.800 0.138 0.000 0.954 113 D HN 0.413 nan 8.370 nan 0.000 0.455 114 E N 0.519 120.765 120.200 0.077 0.000 2.106 114 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 114 E C 2.272 178.904 176.600 0.054 0.000 0.984 114 E CA 0.392 56.828 56.400 0.059 0.000 0.806 114 E CB -0.123 29.612 29.700 0.058 0.000 0.750 114 E HN 0.304 nan 8.360 nan 0.000 0.458 115 L N 0.176 121.436 121.223 0.061 0.000 2.313 115 L HA -0.043 4.296 4.340 -0.002 0.000 0.214 115 L C 0.912 177.807 176.870 0.042 0.000 1.119 115 L CA 0.439 55.311 54.840 0.053 0.000 0.809 115 L CB -0.146 41.950 42.059 0.061 0.000 0.933 115 L HN 0.119 nan 8.230 nan 0.000 0.449 116 Q N -0.221 119.603 119.800 0.040 0.000 2.434 116 Q HA -0.293 4.046 4.340 -0.002 0.000 0.299 116 Q C 1.065 177.078 176.000 0.022 0.000 1.286 116 Q CA 0.282 56.101 55.803 0.026 0.000 0.872 116 Q CB -1.770 26.982 28.738 0.023 0.000 1.193 116 Q HN 0.714 nan 8.270 nan 0.000 0.466 117 G N -2.161 106.655 108.800 0.026 0.000 2.195 117 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.246 117 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.246 117 G C 0.258 175.175 174.900 0.028 0.000 0.984 117 G CA 0.065 45.179 45.100 0.023 0.000 0.633 117 G HN 1.113 nan 8.290 nan 0.000 0.525 118 A N 1.220 124.059 122.820 0.032 0.000 2.440 118 A HA 0.646 4.965 4.320 -0.002 0.000 0.251 118 A C -1.409 176.198 177.584 0.038 0.000 1.089 118 A CA -0.569 51.487 52.037 0.032 0.000 0.779 118 A CB 0.125 19.144 19.000 0.032 0.000 1.022 118 A HN 0.199 nan 8.150 nan 0.000 0.492 119 P HA 0.159 nan 4.420 nan 0.000 0.268 119 P C -0.360 176.967 177.300 0.044 0.000 1.205 119 P CA 0.062 63.186 63.100 0.041 0.000 0.771 119 P CB 0.369 32.090 31.700 0.035 0.000 0.858 120 L N 2.735 123.990 121.223 0.052 0.000 2.417 120 L HA 0.222 4.561 4.340 -0.002 0.000 0.268 120 L C 0.507 177.406 176.870 0.048 0.000 1.158 120 L CA -0.398 54.473 54.840 0.053 0.000 0.819 120 L CB 0.187 42.283 42.059 0.061 0.000 1.112 120 L HN 0.194 nan 8.230 nan 0.000 0.458 121 L N 3.215 124.464 121.223 0.043 0.000 2.325 121 L HA 0.397 4.736 4.340 -0.002 0.000 0.279 121 L C -1.718 175.177 176.870 0.041 0.000 1.054 121 L CA -1.851 53.012 54.840 0.038 0.000 0.804 121 L CB 0.999 43.076 42.059 0.030 0.000 1.200 121 L HN 0.463 nan 8.230 nan 0.000 0.436 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.125 63.100 0.042 0.000 0.800 122 P CB 0.000 31.725 31.700 0.042 0.000 0.726