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 2zmx_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXHEHG GGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHYD 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 0.000 177.642 177.584 0.097 0.000 1.274 40 A CA 0.000 52.077 52.037 0.066 0.000 0.836 40 A CB 0.000 19.031 19.000 0.052 0.000 0.831 41 A N 2.979 125.874 122.820 0.126 0.000 2.366 41 A HA 0.756 5.076 4.320 -0.001 0.000 0.249 41 A C -1.879 175.804 177.584 0.165 0.000 1.084 41 A CA -0.874 51.278 52.037 0.191 0.000 0.794 41 A CB -0.599 18.556 19.000 0.258 0.000 1.034 41 A HN 0.562 nan 8.150 nan 0.000 0.491 42 P HA 0.154 nan 4.420 nan 0.000 0.271 42 P C -0.210 177.200 177.300 0.183 0.000 1.233 42 P CA -0.234 62.895 63.100 0.050 0.000 0.789 42 P CB 0.347 31.893 31.700 -0.258 0.000 0.951 43 E N 0.099 120.382 120.200 0.138 0.000 2.408 43 E HA 0.097 4.446 4.350 -0.001 0.000 0.259 43 E C 0.424 177.191 176.600 0.277 0.000 1.110 43 E CA 0.041 56.542 56.400 0.169 0.000 0.929 43 E CB 0.107 29.875 29.700 0.112 0.000 0.971 43 E HN 0.508 nan 8.360 nan 0.000 0.438 44 S N 0.811 116.620 115.700 0.182 0.000 2.589 44 S HA 0.473 4.942 4.470 -0.001 0.000 0.265 44 S C -0.062 174.655 174.600 0.195 0.000 1.342 44 S CA -0.515 57.753 58.200 0.113 0.000 1.005 44 S CB 0.111 63.294 63.200 -0.027 0.000 0.909 44 S HN 0.430 nan 8.310 nan 0.000 0.555 45 F N -1.824 118.160 119.950 0.057 0.000 2.662 45 F HA 0.820 5.346 4.527 -0.001 0.000 0.312 45 F C -1.436 174.379 175.800 0.025 0.000 1.113 45 F CA -1.064 56.955 58.000 0.031 0.000 0.951 45 F CB 1.622 40.632 39.000 0.017 0.000 1.344 45 F HN 0.570 nan 8.300 nan 0.000 0.462 46 D N 1.010 121.527 120.400 0.195 0.000 2.738 46 D HA 0.328 4.968 4.640 -0.001 0.000 0.218 46 D C -1.603 174.800 176.300 0.173 0.000 1.345 46 D CA -0.015 54.044 54.000 0.099 0.000 0.943 46 D CB 1.820 42.620 40.800 0.000 0.000 1.514 46 D HN 0.951 nan 8.370 nan 0.000 0.585 47 E N 0.577 120.900 120.200 0.204 0.000 2.445 47 E HA 0.579 4.929 4.350 -0.001 0.000 0.279 47 E C -1.434 175.260 176.600 0.156 0.000 1.018 47 E CA -1.035 55.462 56.400 0.162 0.000 0.816 47 E CB 1.304 31.103 29.700 0.165 0.000 1.356 47 E HN 0.029 nan 8.360 nan 0.000 0.462 48 V N 1.990 121.981 119.914 0.129 0.000 2.350 48 V HA 0.266 4.386 4.120 -0.001 0.000 0.276 48 V C -1.277 174.915 176.094 0.163 0.000 1.028 48 V CA -0.466 61.907 62.300 0.122 0.000 0.860 48 V CB 0.257 32.121 31.823 0.068 0.000 0.990 48 V HN 0.613 nan 8.190 nan 0.000 0.453 49 Y N 4.694 125.023 120.300 0.047 0.000 2.328 49 Y HA 0.413 4.962 4.550 -0.001 0.000 0.336 49 Y C 0.770 176.688 175.900 0.030 0.000 0.960 49 Y CA -1.289 56.832 58.100 0.034 0.000 1.134 49 Y CB 1.007 39.489 38.460 0.037 0.000 1.166 49 Y HN 0.727 nan 8.280 nan 0.000 0.464 50 K N 4.984 125.079 120.400 -0.509 0.000 3.177 50 K HA -0.256 4.063 4.320 -0.001 0.000 0.266 50 K C 0.906 177.429 176.600 -0.128 0.000 0.937 50 K CA 1.045 57.117 56.287 -0.358 0.000 0.702 50 K CB -1.606 30.616 32.500 -0.463 0.000 1.365 50 K HN 1.311 nan 8.250 nan 0.000 0.466 51 G N -0.357 108.404 108.800 -0.066 0.000 2.179 51 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 51 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 51 G C -0.046 174.867 174.900 0.022 0.000 0.977 51 G CA 0.645 45.735 45.100 -0.016 0.000 0.641 51 G HN 0.416 nan 8.290 nan 0.000 0.533 52 R N -0.475 120.057 120.500 0.054 0.000 2.670 52 R HA 0.598 4.938 4.340 -0.001 0.000 0.289 52 R C 0.101 176.473 176.300 0.119 0.000 0.965 52 R CA -1.013 55.139 56.100 0.087 0.000 0.899 52 R CB 1.544 31.908 30.300 0.107 0.000 1.173 52 R HN 0.194 nan 8.270 nan 0.000 0.456 53 R N 3.409 123.969 120.500 0.100 0.000 2.267 53 R HA 0.258 4.598 4.340 -0.001 0.000 0.319 53 R C -0.322 176.061 176.300 0.138 0.000 1.067 53 R CA -0.150 56.012 56.100 0.104 0.000 0.936 53 R CB 0.284 30.620 30.300 0.060 0.000 1.006 53 R HN 0.605 nan 8.270 nan 0.000 0.452 54 I N 0.780 121.459 120.570 0.182 0.000 2.433 54 I HA 0.461 4.630 4.170 -0.001 0.000 0.292 54 I C -1.026 175.200 176.117 0.183 0.000 1.001 54 I CA -0.941 60.500 61.300 0.235 0.000 1.119 54 I CB 2.188 40.374 38.000 0.311 0.000 1.289 54 I HN 0.553 nan 8.210 nan 0.000 0.438 55 Q N 3.637 123.444 119.800 0.012 0.000 2.397 55 Q HA 0.794 5.133 4.340 -0.001 0.000 0.275 55 Q C -0.685 174.876 176.000 -0.731 0.000 1.090 55 Q CA -1.027 54.556 55.803 -0.365 0.000 0.809 55 Q CB 2.940 31.579 28.738 -0.165 0.000 1.362 55 Q HN 0.997 nan 8.270 nan 0.000 0.431 56 G N 1.121 109.108 108.800 -1.354 0.000 2.667 56 G HA2 0.783 4.742 3.960 -0.001 0.000 0.298 56 G HA3 0.783 4.742 3.960 -0.001 0.000 0.298 56 G C -1.533 172.978 174.900 -0.649 0.000 1.377 56 G CA -0.694 43.863 45.100 -0.905 0.000 0.964 56 G HN 0.591 nan 8.290 nan 0.000 0.493 57 R N 1.131 121.079 120.500 -0.921 0.000 2.629 57 R HA 0.553 4.893 4.340 -0.001 0.000 0.266 57 R C -3.257 172.448 176.300 -0.990 0.000 1.051 57 R CA -1.654 54.025 56.100 -0.702 0.000 0.895 57 R CB 2.325 32.436 30.300 -0.314 0.000 1.246 57 R HN 0.402 nan 8.270 nan 0.000 0.459 58 P HA 0.175 nan 4.420 nan 0.000 0.271 58 P C -0.871 176.350 177.300 -0.131 0.000 1.218 58 P CA -0.058 62.946 63.100 -0.159 0.000 0.780 58 P CB 1.459 33.191 31.700 0.052 0.000 0.901 67 E N -0.189 120.055 120.200 0.074 0.000 2.456 67 E HA 0.342 4.691 4.350 -0.001 0.000 0.276 67 E C -0.105 176.625 176.600 0.216 0.000 0.981 67 E CA -1.093 55.322 56.400 0.024 0.000 0.814 67 E CB 1.310 30.896 29.700 -0.190 0.000 1.382 67 E HN 0.158 nan 8.360 nan 0.000 0.459 68 H N -0.208 118.958 119.070 0.161 0.000 2.597 68 H HA 0.432 4.988 4.556 -0.001 0.000 0.370 68 H C 1.150 176.566 175.328 0.147 0.000 1.281 68 H CA -0.041 56.096 56.048 0.149 0.000 1.422 68 H CB 0.100 29.955 29.762 0.155 0.000 1.524 68 H HN 0.688 nan 8.280 nan 0.000 0.607 69 G N 0.598 109.308 108.800 -0.150 0.000 3.206 69 G HA2 0.072 4.031 3.960 -0.001 0.000 0.215 69 G HA3 0.072 4.031 3.960 -0.001 0.000 0.215 69 G C 0.524 175.201 174.900 -0.373 0.000 1.165 69 G CA 1.358 46.317 45.100 -0.235 0.000 0.754 69 G HN 1.672 nan 8.290 nan 0.000 0.999 70 G N -2.942 105.567 108.800 -0.486 0.000 3.084 70 G HA2 0.479 4.439 3.960 -0.001 0.000 0.543 70 G HA3 0.479 4.439 3.960 -0.001 0.000 0.543 70 G C 0.307 175.159 174.900 -0.081 0.000 1.239 70 G CA 0.297 45.214 45.100 -0.304 0.000 1.190 70 G HN 1.405 nan 8.290 nan 0.000 0.549 71 G N -0.019 108.801 108.800 0.034 0.000 2.921 71 G HA2 0.464 4.423 3.960 -0.001 0.000 0.213 71 G HA3 0.464 4.423 3.960 -0.001 0.000 0.213 71 G C 0.138 175.182 174.900 0.240 0.000 1.143 71 G CA 0.327 45.502 45.100 0.124 0.000 0.764 71 G HN 1.121 nan 8.290 nan 0.000 0.542 72 Y N 0.255 120.623 120.300 0.114 0.000 2.519 72 Y HA 0.494 5.044 4.550 -0.001 0.000 0.336 72 Y C -1.311 174.593 175.900 0.007 0.000 1.089 72 Y CA -1.104 57.046 58.100 0.084 0.000 1.025 72 Y CB 1.755 40.303 38.460 0.148 0.000 1.318 72 Y HN 0.032 nan 8.280 nan 0.000 0.452 73 E N 3.968 123.965 120.200 -0.338 0.000 2.222 73 E HA 0.656 5.006 4.350 -0.001 0.000 0.267 73 E C -1.529 174.869 176.600 -0.338 0.000 0.884 73 E CA -1.055 55.168 56.400 -0.294 0.000 0.764 73 E CB 2.890 32.428 29.700 -0.269 0.000 1.169 73 E HN 0.323 nan 8.360 nan 0.000 0.413 74 V N 3.169 122.880 119.914 -0.337 0.000 2.769 74 V HA 0.523 4.643 4.120 -0.001 0.000 0.312 74 V C -1.081 174.720 176.094 -0.490 0.000 1.061 74 V CA -0.732 61.439 62.300 -0.216 0.000 0.931 74 V CB 1.143 32.980 31.823 0.023 0.000 1.010 74 V HN 0.521 nan 8.190 nan 0.000 0.433 75 F N 2.008 121.933 119.950 -0.041 0.000 2.565 75 F HA 0.695 5.222 4.527 -0.000 0.000 0.313 75 F C -0.219 175.594 175.800 0.021 0.000 1.091 75 F CA -0.951 57.040 58.000 -0.015 0.000 0.915 75 F CB 2.159 41.129 39.000 -0.050 0.000 1.208 75 F HN 0.115 nan 8.300 nan 0.000 0.453 76 V N 2.356 122.392 119.914 0.203 0.000 2.350 76 V HA 0.270 4.389 4.120 -0.001 0.000 0.285 76 V C -0.666 175.513 176.094 0.141 0.000 1.014 76 V CA -1.035 61.359 62.300 0.156 0.000 0.831 76 V CB 1.131 33.028 31.823 0.123 0.000 1.000 76 V HN 0.828 nan 8.190 nan 0.000 0.433 77 D N 4.421 124.892 120.400 0.119 0.000 2.701 77 D HA -0.207 4.432 4.640 -0.001 0.000 0.235 77 D C 1.384 177.734 176.300 0.083 0.000 1.155 77 D CA 1.672 55.722 54.000 0.083 0.000 0.649 77 D CB -1.006 39.837 40.800 0.071 0.000 1.050 77 D HN 1.394 nan 8.370 nan 0.000 0.425 78 G N -2.091 106.772 108.800 0.106 0.000 2.168 78 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.263 78 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.263 78 G C 0.369 175.397 174.900 0.214 0.000 0.977 78 G CA 0.380 45.530 45.100 0.082 0.000 0.659 78 G HN 0.625 nan 8.290 nan 0.000 0.533 79 V N 0.905 120.961 119.914 0.235 0.000 2.394 79 V HA 0.446 4.565 4.120 -0.001 0.000 0.282 79 V C 0.748 176.960 176.094 0.196 0.000 1.031 79 V CA -0.623 61.800 62.300 0.207 0.000 0.881 79 V CB 1.781 33.674 31.823 0.117 0.000 0.982 79 V HN 0.452 nan 8.190 nan 0.000 0.451 80 Q N 2.780 122.644 119.800 0.106 0.000 2.311 80 Q HA 0.270 4.610 4.340 -0.001 0.000 0.272 80 Q C -0.845 175.090 176.000 -0.109 0.000 1.012 80 Q CA -0.356 55.304 55.803 -0.238 0.000 0.891 80 Q CB 0.945 29.522 28.738 -0.269 0.000 1.201 80 Q HN 0.650 nan 8.270 nan 0.000 0.391 81 L N 5.355 126.487 121.223 -0.151 0.000 2.262 81 L HA 0.222 4.562 4.340 -0.001 0.000 0.288 81 L C -0.621 176.253 176.870 0.006 0.000 1.035 81 L CA -0.297 54.530 54.840 -0.021 0.000 0.820 81 L CB 1.070 43.135 42.059 0.010 0.000 1.204 81 L HN 0.642 nan 8.230 nan 0.000 0.424 82 H N 5.024 124.092 119.070 -0.002 0.000 2.929 82 H HA 0.389 4.945 4.556 -0.000 0.000 0.317 82 H C -0.885 174.489 175.328 0.078 0.000 1.031 82 H CA 0.537 56.612 56.048 0.044 0.000 1.466 82 H CB 0.883 30.670 29.762 0.041 0.000 1.482 82 H HN 0.601 nan 8.280 nan 0.000 0.561 83 V N 3.374 123.138 119.914 -0.251 0.000 3.040 83 V HA 0.634 4.753 4.120 -0.001 0.000 0.312 83 V C -0.535 175.536 176.094 -0.039 0.000 1.115 83 V CA -1.169 61.131 62.300 0.001 0.000 0.998 83 V CB 2.357 34.294 31.823 0.189 0.000 1.042 83 V HN 0.816 nan 8.190 nan 0.000 0.433 84 M N 2.710 122.359 119.600 0.082 0.000 2.433 84 M HA 0.669 5.148 4.480 -0.001 0.000 0.290 84 M C -1.206 174.920 176.300 -0.291 0.000 1.173 84 M CA -0.667 54.581 55.300 -0.087 0.000 0.905 84 M CB 2.500 34.938 32.600 -0.270 0.000 1.692 84 M HN 0.941 nan 8.290 nan 0.000 0.462 85 R N 2.920 123.044 120.500 -0.626 0.000 2.368 85 R HA 0.476 4.816 4.340 -0.001 0.000 0.302 85 R C -1.025 174.937 176.300 -0.565 0.000 1.002 85 R CA -0.510 54.913 56.100 -1.129 0.000 0.929 85 R CB 0.957 30.423 30.300 -1.391 0.000 1.073 85 R HN 0.824 nan 8.270 nan 0.000 0.464 86 N N 1.872 120.269 118.700 -0.504 0.000 2.476 86 N HA 0.129 4.869 4.740 -0.001 0.000 0.275 86 N C 0.600 175.966 175.510 -0.241 0.000 1.190 86 N CA 0.133 53.009 53.050 -0.290 0.000 0.977 86 N CB 1.530 39.882 38.487 -0.225 0.000 1.200 86 N HN 0.715 nan 8.380 nan 0.000 0.515 87 A N 0.699 123.426 122.820 -0.155 0.000 1.986 87 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 87 A C 1.221 178.742 177.584 -0.106 0.000 1.171 87 A CA 2.057 54.026 52.037 -0.114 0.000 0.640 87 A CB -0.503 18.451 19.000 -0.076 0.000 0.811 87 A HN 0.793 nan 8.150 nan 0.000 0.451 88 D N -2.319 118.017 120.400 -0.106 0.000 2.336 88 D HA 0.280 4.919 4.640 -0.001 0.000 0.229 88 D C 1.153 177.401 176.300 -0.087 0.000 1.061 88 D CA 0.964 54.917 54.000 -0.079 0.000 0.875 88 D CB -0.597 40.166 40.800 -0.061 0.000 0.904 88 D HN 0.835 nan 8.370 nan 0.000 0.525 89 G N 0.083 108.796 108.800 -0.144 0.000 2.195 89 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.246 89 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.246 89 G C 0.485 175.290 174.900 -0.158 0.000 0.984 89 G CA 0.444 45.459 45.100 -0.142 0.000 0.633 89 G HN 0.819 nan 8.290 nan 0.000 0.525 90 S N -0.957 114.648 115.700 -0.158 0.000 2.624 90 S HA 0.669 5.138 4.470 -0.001 0.000 0.263 90 S C -0.225 174.190 174.600 -0.310 0.000 1.287 90 S CA -0.039 58.119 58.200 -0.070 0.000 0.990 90 S CB 1.178 64.351 63.200 -0.045 0.000 0.950 90 S HN 0.587 nan 8.310 nan 0.000 0.561 91 W N 0.331 121.573 121.300 -0.098 0.000 2.844 91 W HA 0.725 5.385 4.660 -0.001 0.000 0.340 91 W C -0.098 176.353 176.519 -0.115 0.000 1.093 91 W CA -0.946 56.336 57.345 -0.105 0.000 1.212 91 W CB 1.345 30.738 29.460 -0.112 0.000 1.422 91 W HN 0.825 nan 8.180 nan 0.000 0.515 92 I N -0.187 120.424 120.570 0.069 0.000 3.206 92 I HA 0.892 5.061 4.170 -0.001 0.000 0.313 92 I C -0.174 175.980 176.117 0.062 0.000 1.103 92 I CA -1.134 60.162 61.300 -0.006 0.000 0.985 92 I CB 2.016 39.883 38.000 -0.221 0.000 1.240 92 I HN 0.347 nan 8.210 nan 0.000 0.464 93 S N 0.580 116.311 115.700 0.052 0.000 2.697 93 S HA 0.391 4.861 4.470 -0.001 0.000 0.289 93 S C 0.158 174.838 174.600 0.133 0.000 1.149 93 S CA -0.327 57.933 58.200 0.101 0.000 0.850 93 S CB 1.798 65.051 63.200 0.088 0.000 1.151 93 S HN 0.707 nan 8.310 nan 0.000 0.491 94 V N 1.260 121.266 119.914 0.155 0.000 3.141 94 V HA -0.000 4.120 4.120 -0.001 0.000 0.265 94 V C 1.554 177.698 176.094 0.084 0.000 1.126 94 V CA 1.802 64.172 62.300 0.118 0.000 1.141 94 V CB -0.328 31.550 31.823 0.091 0.000 0.743 94 V HN 0.939 nan 8.190 nan 0.000 0.492 95 V N -1.057 118.908 119.914 0.085 0.000 3.621 95 V HA 0.409 4.529 4.120 -0.001 0.000 0.285 95 V C 0.639 176.786 176.094 0.088 0.000 1.346 95 V CA 0.679 63.026 62.300 0.078 0.000 1.104 95 V CB -0.070 31.794 31.823 0.070 0.000 0.913 95 V HN 0.651 nan 8.190 nan 0.000 0.432 96 S N -1.402 114.351 115.700 0.088 0.000 2.605 96 S HA 0.319 4.788 4.470 -0.001 0.000 0.142 96 S C 0.215 174.843 174.600 0.046 0.000 1.452 96 S CA -0.071 58.181 58.200 0.086 0.000 1.240 96 S CB -0.198 63.038 63.200 0.060 0.000 1.538 96 S HN 0.576 nan 8.310 nan 0.000 0.394 97 H N 1.285 120.305 119.070 -0.082 0.000 2.512 97 H HA 0.269 4.825 4.556 -0.000 0.000 0.279 97 H C 0.102 175.212 175.328 -0.363 0.000 0.999 97 H CA 1.155 57.021 56.048 -0.303 0.000 1.283 97 H CB 0.167 29.590 29.762 -0.566 0.000 1.421 97 H HN 0.705 nan 8.280 nan 0.000 0.554 98 Y N -0.919 119.385 120.300 0.007 0.000 2.607 98 Y HA 0.238 4.787 4.550 -0.001 0.000 0.266 98 Y C -0.082 175.792 175.900 -0.042 0.000 1.178 98 Y CA -0.436 57.650 58.100 -0.024 0.000 1.226 98 Y CB 0.673 39.164 38.460 0.050 0.000 1.144 98 Y HN 0.121 nan 8.280 nan 0.000 0.528 99 D N 0.935 121.358 120.400 0.038 0.000 2.468 99 D HA 0.273 4.913 4.640 -0.001 0.000 0.272 99 D C -2.931 173.365 176.300 -0.006 0.000 1.221 99 D CA -2.127 51.894 54.000 0.034 0.000 0.860 99 D CB 1.128 41.961 40.800 0.056 0.000 1.190 99 D HN -0.061 nan 8.370 nan 0.000 0.509 100 P HA 0.106 nan 4.420 nan 0.000 0.268 100 P C -0.444 176.858 177.300 0.002 0.000 1.205 100 P CA -0.357 62.727 63.100 -0.027 0.000 0.771 100 P CB 1.004 32.678 31.700 -0.043 0.000 0.858 101 V N 0.556 120.487 119.914 0.028 0.000 3.001 101 V HA 0.556 4.676 4.120 -0.001 0.000 0.314 101 V C -2.051 174.085 176.094 0.070 0.000 1.099 101 V CA -2.213 60.104 62.300 0.028 0.000 0.989 101 V CB 1.894 33.720 31.823 0.005 0.000 1.040 101 V HN 0.284 nan 8.190 nan 0.000 0.434 102 P HA 0.053 nan 4.420 nan 0.000 0.221 102 P C 0.565 177.945 177.300 0.133 0.000 1.150 102 P CA 1.512 64.652 63.100 0.067 0.000 0.800 102 P CB 0.029 31.734 31.700 0.007 0.000 0.787 103 T N -6.158 108.392 114.554 -0.007 0.000 2.883 103 T HA 0.448 4.798 4.350 -0.001 0.000 0.301 103 T C -2.593 171.753 174.700 -0.589 0.000 1.158 103 T CA -2.095 59.840 62.100 -0.275 0.000 1.007 103 T CB 2.113 70.810 68.868 -0.285 0.000 1.186 103 T HN -0.328 nan 8.240 nan 0.000 0.499 104 P HA -0.021 nan 4.420 nan 0.000 0.218 104 P C 1.474 178.492 177.300 -0.470 0.000 1.149 104 P CA 0.779 63.337 63.100 -0.905 0.000 0.817 104 P CB 0.101 31.064 31.700 -1.227 0.000 0.785 105 R N 0.247 120.311 120.500 -0.726 0.000 2.081 105 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 105 R C 2.152 178.114 176.300 -0.562 0.000 1.131 105 R CA 1.572 57.036 56.100 -1.060 0.000 0.960 105 R CB -0.846 28.652 30.300 -1.337 0.000 0.856 105 R HN 0.045 nan 8.270 nan 0.000 0.436 106 A N 0.636 123.210 122.820 -0.409 0.000 1.933 106 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 106 A C 2.325 179.791 177.584 -0.198 0.000 1.175 106 A CA 1.662 53.536 52.037 -0.272 0.000 0.628 106 A CB -0.714 18.181 19.000 -0.176 0.000 0.814 106 A HN 0.546 nan 8.150 nan 0.000 0.444 107 A N -0.294 122.431 122.820 -0.159 0.000 1.930 107 A HA 0.246 4.565 4.320 -0.001 0.000 0.217 107 A C 2.468 180.017 177.584 -0.058 0.000 1.175 107 A CA 1.785 53.783 52.037 -0.064 0.000 0.627 107 A CB -0.881 18.119 19.000 0.001 0.000 0.815 107 A HN 0.979 nan 8.150 nan 0.000 0.443 108 A N 0.124 122.897 122.820 -0.078 0.000 1.877 108 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 108 A C 2.245 179.768 177.584 -0.101 0.000 1.186 108 A CA 1.501 53.531 52.037 -0.011 0.000 0.620 108 A CB -0.472 18.603 19.000 0.125 0.000 0.822 108 A HN 0.544 nan 8.150 nan 0.000 0.443 109 R N -0.519 119.790 120.500 -0.318 0.000 2.081 109 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 109 R C 2.468 178.666 176.300 -0.170 0.000 1.131 109 R CA 1.195 56.933 56.100 -0.604 0.000 0.960 109 R CB -0.496 29.197 30.300 -1.012 0.000 0.856 109 R HN 0.512 nan 8.270 nan 0.000 0.436 110 A N 1.357 124.115 122.820 -0.104 0.000 1.933 110 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 110 A C 2.380 179.990 177.584 0.042 0.000 1.175 110 A CA 1.682 53.717 52.037 -0.003 0.000 0.628 110 A CB -0.569 18.427 19.000 -0.006 0.000 0.814 110 A HN 0.400 nan 8.150 nan 0.000 0.444 111 A N -0.635 122.207 122.820 0.036 0.000 1.898 111 A HA 0.022 4.342 4.320 -0.001 0.000 0.216 111 A C 2.224 179.865 177.584 0.095 0.000 1.181 111 A CA 1.697 53.774 52.037 0.065 0.000 0.620 111 A CB -0.899 18.139 19.000 0.063 0.000 0.819 111 A HN 0.370 nan 8.150 nan 0.000 0.442 112 V N 0.737 120.730 119.914 0.133 0.000 2.343 112 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 112 V C 2.191 178.390 176.094 0.175 0.000 1.051 112 V CA 2.327 64.742 62.300 0.191 0.000 1.036 112 V CB -0.841 31.194 31.823 0.353 0.000 0.654 112 V HN 0.502 nan 8.190 nan 0.000 0.451 113 D N -0.343 120.181 120.400 0.207 0.000 2.104 113 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 113 D C 2.257 178.612 176.300 0.092 0.000 0.994 113 D CA 1.335 55.423 54.000 0.147 0.000 0.830 113 D CB -0.263 40.624 40.800 0.145 0.000 0.959 113 D HN 0.410 nan 8.370 nan 0.000 0.452 114 E N 0.454 120.704 120.200 0.084 0.000 2.106 114 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 114 E C 2.289 178.926 176.600 0.061 0.000 0.984 114 E CA 0.320 56.761 56.400 0.067 0.000 0.806 114 E CB -0.101 29.639 29.700 0.067 0.000 0.750 114 E HN 0.305 nan 8.360 nan 0.000 0.458 115 L N 0.233 121.497 121.223 0.067 0.000 2.291 115 L HA -0.055 4.285 4.340 -0.001 0.000 0.214 115 L C 0.932 177.831 176.870 0.049 0.000 1.120 115 L CA 0.509 55.384 54.840 0.058 0.000 0.799 115 L CB -0.185 41.913 42.059 0.066 0.000 0.925 115 L HN 0.115 nan 8.230 nan 0.000 0.446 116 Q N -0.307 119.522 119.800 0.048 0.000 2.453 116 Q HA -0.289 4.050 4.340 -0.001 0.000 0.294 116 Q C 1.062 177.080 176.000 0.029 0.000 1.295 116 Q CA 0.267 56.091 55.803 0.034 0.000 0.853 116 Q CB -1.846 26.910 28.738 0.029 0.000 1.193 116 Q HN 0.718 nan 8.270 nan 0.000 0.461 117 G N -2.065 106.755 108.800 0.034 0.000 2.217 117 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.246 117 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.246 117 G C 0.268 175.188 174.900 0.034 0.000 0.990 117 G CA 0.073 45.191 45.100 0.031 0.000 0.627 117 G HN 1.126 nan 8.290 nan 0.000 0.522 118 A N 1.209 124.052 122.820 0.037 0.000 2.440 118 A HA 0.639 4.959 4.320 -0.001 0.000 0.251 118 A C -1.381 176.228 177.584 0.042 0.000 1.089 118 A CA -0.535 51.523 52.037 0.036 0.000 0.779 118 A CB 0.068 19.089 19.000 0.035 0.000 1.022 118 A HN 0.201 nan 8.150 nan 0.000 0.492 119 P HA 0.133 nan 4.420 nan 0.000 0.266 119 P C -0.340 176.988 177.300 0.046 0.000 1.195 119 P CA -0.220 62.907 63.100 0.044 0.000 0.768 119 P CB 0.285 32.007 31.700 0.037 0.000 0.838 120 L N 3.766 125.022 121.223 0.054 0.000 2.439 120 L HA 0.173 4.513 4.340 -0.001 0.000 0.269 120 L C -0.168 176.732 176.870 0.049 0.000 1.179 120 L CA 0.139 55.012 54.840 0.054 0.000 0.828 120 L CB -0.130 41.968 42.059 0.064 0.000 1.106 120 L HN 0.250 nan 8.230 nan 0.000 0.467 121 L N 5.085 126.334 121.223 0.042 0.000 2.325 121 L HA 0.436 4.775 4.340 -0.001 0.000 0.279 121 L C -1.665 175.230 176.870 0.042 0.000 1.054 121 L CA -1.790 53.072 54.840 0.038 0.000 0.804 121 L CB 1.144 43.220 42.059 0.029 0.000 1.200 121 L HN 0.601 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 63.129 63.100 0.048 0.000 0.800 122 P CB 0.000 31.732 31.700 0.053 0.000 0.726