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 2zmz_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXHEHG GGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHYD PVPTPRAAAR AAVDELQGAP LLPFP 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 0.000 177.645 177.584 0.101 0.000 1.274 40 A CA 0.000 52.078 52.037 0.069 0.000 0.836 40 A CB 0.000 19.030 19.000 0.051 0.000 0.831 41 A N 3.064 125.964 122.820 0.134 0.000 2.351 41 A HA 0.775 5.094 4.320 -0.002 0.000 0.257 41 A C -1.843 175.843 177.584 0.171 0.000 1.087 41 A CA -0.944 51.214 52.037 0.202 0.000 0.798 41 A CB -0.547 18.623 19.000 0.282 0.000 1.033 41 A HN 0.563 nan 8.150 nan 0.000 0.488 42 P HA 0.153 nan 4.420 nan 0.000 0.271 42 P C -0.199 177.213 177.300 0.186 0.000 1.233 42 P CA -0.267 62.857 63.100 0.040 0.000 0.789 42 P CB 0.350 31.893 31.700 -0.261 0.000 0.951 43 E N 0.057 120.342 120.200 0.141 0.000 2.408 43 E HA 0.097 4.446 4.350 -0.002 0.000 0.259 43 E C 0.394 177.167 176.600 0.289 0.000 1.110 43 E CA 0.055 56.559 56.400 0.173 0.000 0.929 43 E CB 0.142 29.908 29.700 0.111 0.000 0.971 43 E HN 0.511 nan 8.360 nan 0.000 0.438 44 S N 1.023 116.838 115.700 0.192 0.000 2.589 44 S HA 0.446 4.915 4.470 -0.002 0.000 0.265 44 S C -0.054 174.672 174.600 0.210 0.000 1.342 44 S CA -0.505 57.770 58.200 0.125 0.000 1.005 44 S CB 0.118 63.304 63.200 -0.023 0.000 0.909 44 S HN 0.443 nan 8.310 nan 0.000 0.555 45 F N -1.787 118.195 119.950 0.054 0.000 2.686 45 F HA 0.824 5.350 4.527 -0.002 0.000 0.311 45 F C -1.536 174.277 175.800 0.022 0.000 1.128 45 F CA -1.061 56.956 58.000 0.028 0.000 0.946 45 F CB 1.608 40.618 39.000 0.016 0.000 1.336 45 F HN 0.591 nan 8.300 nan 0.000 0.457 46 D N 0.927 121.449 120.400 0.203 0.000 2.738 46 D HA 0.338 4.977 4.640 -0.002 0.000 0.218 46 D C -1.613 174.788 176.300 0.169 0.000 1.345 46 D CA -0.001 54.059 54.000 0.099 0.000 0.943 46 D CB 1.734 42.533 40.800 -0.001 0.000 1.514 46 D HN 0.972 nan 8.370 nan 0.000 0.585 47 E N 0.544 120.863 120.200 0.199 0.000 2.437 47 E HA 0.595 4.944 4.350 -0.002 0.000 0.280 47 E C -1.476 175.217 176.600 0.155 0.000 1.044 47 E CA -1.044 55.452 56.400 0.160 0.000 0.826 47 E CB 1.252 31.052 29.700 0.167 0.000 1.358 47 E HN 0.031 nan 8.360 nan 0.000 0.459 48 V N 1.894 121.886 119.914 0.130 0.000 2.350 48 V HA 0.305 4.424 4.120 -0.002 0.000 0.276 48 V C -1.284 174.913 176.094 0.171 0.000 1.028 48 V CA -0.527 61.848 62.300 0.125 0.000 0.860 48 V CB 0.347 32.212 31.823 0.070 0.000 0.990 48 V HN 0.622 nan 8.190 nan 0.000 0.453 49 Y N 4.632 124.961 120.300 0.049 0.000 2.331 49 Y HA 0.429 4.978 4.550 -0.002 0.000 0.334 49 Y C 0.721 176.640 175.900 0.032 0.000 0.960 49 Y CA -1.325 56.796 58.100 0.036 0.000 1.130 49 Y CB 1.129 39.611 38.460 0.038 0.000 1.164 49 Y HN 0.730 nan 8.280 nan 0.000 0.458 50 K N 5.066 125.165 120.400 -0.501 0.000 3.311 50 K HA -0.250 4.069 4.320 -0.002 0.000 0.270 50 K C 0.924 177.445 176.600 -0.131 0.000 0.927 50 K CA 0.995 57.063 56.287 -0.366 0.000 0.706 50 K CB -1.692 30.514 32.500 -0.490 0.000 1.418 50 K HN 1.326 nan 8.250 nan 0.000 0.459 51 G N -0.288 108.471 108.800 -0.069 0.000 2.184 51 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.264 51 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.264 51 G C 0.039 174.951 174.900 0.020 0.000 0.975 51 G CA 0.853 45.943 45.100 -0.018 0.000 0.642 51 G HN 0.460 nan 8.290 nan 0.000 0.536 52 R N -0.570 119.962 120.500 0.052 0.000 2.740 52 R HA 0.610 4.949 4.340 -0.002 0.000 0.282 52 R C 0.192 176.564 176.300 0.120 0.000 0.969 52 R CA -0.997 55.155 56.100 0.086 0.000 0.918 52 R CB 1.396 31.759 30.300 0.105 0.000 1.175 52 R HN 0.217 nan 8.270 nan 0.000 0.464 53 R N 3.423 123.983 120.500 0.100 0.000 2.267 53 R HA 0.297 4.636 4.340 -0.002 0.000 0.319 53 R C -0.467 175.915 176.300 0.137 0.000 1.067 53 R CA -0.218 55.944 56.100 0.103 0.000 0.936 53 R CB 0.285 30.620 30.300 0.058 0.000 1.006 53 R HN 0.608 nan 8.270 nan 0.000 0.452 54 I N 0.719 121.397 120.570 0.180 0.000 2.509 54 I HA 0.475 4.644 4.170 -0.002 0.000 0.293 54 I C -1.029 175.185 176.117 0.161 0.000 1.020 54 I CA -1.003 60.435 61.300 0.231 0.000 1.088 54 I CB 2.237 40.429 38.000 0.320 0.000 1.267 54 I HN 0.574 nan 8.210 nan 0.000 0.430 55 Q N 3.432 123.219 119.800 -0.021 0.000 2.397 55 Q HA 0.789 5.128 4.340 -0.002 0.000 0.275 55 Q C -0.694 174.845 176.000 -0.768 0.000 1.090 55 Q CA -1.009 54.545 55.803 -0.415 0.000 0.809 55 Q CB 2.946 31.567 28.738 -0.195 0.000 1.362 55 Q HN 0.997 nan 8.270 nan 0.000 0.431 56 G N 1.061 109.028 108.800 -1.389 0.000 2.620 56 G HA2 0.794 4.753 3.960 -0.002 0.000 0.301 56 G HA3 0.794 4.753 3.960 -0.002 0.000 0.301 56 G C -1.501 173.024 174.900 -0.625 0.000 1.347 56 G CA -0.691 43.894 45.100 -0.859 0.000 0.971 56 G HN 0.592 nan 8.290 nan 0.000 0.488 57 R N 0.998 120.960 120.500 -0.896 0.000 2.663 57 R HA 0.584 4.923 4.340 -0.002 0.000 0.267 57 R C -3.244 172.461 176.300 -0.992 0.000 1.038 57 R CA -1.679 53.999 56.100 -0.702 0.000 0.886 57 R CB 2.316 32.427 30.300 -0.316 0.000 1.249 57 R HN 0.412 nan 8.270 nan 0.000 0.463 58 P HA 0.205 nan 4.420 nan 0.000 0.274 58 P C -0.900 176.328 177.300 -0.121 0.000 1.231 58 P CA -0.117 62.887 63.100 -0.160 0.000 0.790 58 P CB 1.544 33.281 31.700 0.062 0.000 0.951 67 E N 0.574 120.868 120.200 0.158 0.000 4.106 67 E HA 0.239 4.588 4.350 -0.002 0.000 0.167 67 E C 0.261 177.021 176.600 0.267 0.000 1.009 67 E CA -0.563 55.909 56.400 0.121 0.000 1.003 67 E CB 1.015 30.832 29.700 0.195 0.000 1.840 67 E HN 0.275 nan 8.360 nan 0.000 0.386 68 H N -1.146 117.996 119.070 0.121 0.000 3.878 68 H HA 0.561 5.116 4.556 -0.001 0.000 0.332 68 H C 1.189 176.564 175.328 0.079 0.000 1.613 68 H CA -0.267 55.832 56.048 0.085 0.000 1.413 68 H CB -0.476 29.334 29.762 0.081 0.000 1.066 68 H HN 0.514 nan 8.280 nan 0.000 0.797 69 G N -0.778 107.943 108.800 -0.130 0.000 2.770 69 G HA2 0.216 4.175 3.960 -0.002 0.000 0.212 69 G HA3 0.216 4.175 3.960 -0.002 0.000 0.212 69 G C 0.636 175.242 174.900 -0.490 0.000 1.357 69 G CA 1.109 46.078 45.100 -0.220 0.000 0.837 69 G HN 1.557 nan 8.290 nan 0.000 0.610 70 G N -1.211 107.201 108.800 -0.647 0.000 2.742 70 G HA2 0.230 4.189 3.960 -0.002 0.000 0.257 70 G HA3 0.230 4.189 3.960 -0.002 0.000 0.257 70 G C 0.797 175.638 174.900 -0.097 0.000 1.143 70 G CA 0.383 45.192 45.100 -0.486 0.000 1.064 70 G HN 1.300 nan 8.290 nan 0.000 0.529 71 G N -0.797 108.018 108.800 0.025 0.000 2.956 71 G HA2 0.370 4.329 3.960 -0.002 0.000 0.207 71 G HA3 0.370 4.329 3.960 -0.002 0.000 0.207 71 G C 0.253 175.296 174.900 0.238 0.000 1.162 71 G CA 0.785 45.950 45.100 0.108 0.000 0.796 71 G HN 1.042 nan 8.290 nan 0.000 0.527 72 Y N -0.390 119.973 120.300 0.104 0.000 2.513 72 Y HA 0.472 5.020 4.550 -0.002 0.000 0.340 72 Y C -1.055 174.855 175.900 0.017 0.000 1.055 72 Y CA -1.169 56.984 58.100 0.089 0.000 1.020 72 Y CB 1.713 40.272 38.460 0.167 0.000 1.301 72 Y HN 0.062 nan 8.280 nan 0.000 0.453 73 E N 3.774 123.813 120.200 -0.267 0.000 2.199 73 E HA 0.650 4.999 4.350 -0.002 0.000 0.269 73 E C -1.522 174.915 176.600 -0.270 0.000 0.899 73 E CA -1.009 55.255 56.400 -0.227 0.000 0.772 73 E CB 2.767 32.357 29.700 -0.183 0.000 1.155 73 E HN 0.330 nan 8.360 nan 0.000 0.408 74 V N 3.317 123.056 119.914 -0.292 0.000 2.769 74 V HA 0.529 4.648 4.120 -0.002 0.000 0.312 74 V C -1.116 174.711 176.094 -0.446 0.000 1.061 74 V CA -0.730 61.463 62.300 -0.179 0.000 0.931 74 V CB 1.159 33.003 31.823 0.035 0.000 1.010 74 V HN 0.519 nan 8.190 nan 0.000 0.433 75 F N 2.015 121.955 119.950 -0.017 0.000 2.565 75 F HA 0.703 5.230 4.527 -0.001 0.000 0.313 75 F C -0.255 175.566 175.800 0.035 0.000 1.091 75 F CA -0.969 57.036 58.000 0.008 0.000 0.915 75 F CB 2.165 41.143 39.000 -0.036 0.000 1.208 75 F HN 0.115 nan 8.300 nan 0.000 0.453 76 V N 2.226 122.274 119.914 0.223 0.000 2.350 76 V HA 0.286 4.405 4.120 -0.002 0.000 0.285 76 V C -0.703 175.479 176.094 0.147 0.000 1.014 76 V CA -1.057 61.345 62.300 0.169 0.000 0.831 76 V CB 1.106 33.012 31.823 0.139 0.000 1.000 76 V HN 0.833 nan 8.190 nan 0.000 0.433 77 D N 4.419 124.892 120.400 0.121 0.000 2.708 77 D HA -0.202 4.437 4.640 -0.002 0.000 0.236 77 D C 1.368 177.713 176.300 0.075 0.000 1.146 77 D CA 1.701 55.749 54.000 0.080 0.000 0.662 77 D CB -1.029 39.812 40.800 0.068 0.000 1.059 77 D HN 1.398 nan 8.370 nan 0.000 0.428 78 G N -2.229 106.629 108.800 0.097 0.000 2.179 78 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 78 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 78 G C 0.382 175.406 174.900 0.206 0.000 0.977 78 G CA 0.327 45.467 45.100 0.067 0.000 0.641 78 G HN 0.618 nan 8.290 nan 0.000 0.533 79 V N 1.219 121.271 119.914 0.230 0.000 2.394 79 V HA 0.454 4.573 4.120 -0.002 0.000 0.282 79 V C 0.790 177.009 176.094 0.209 0.000 1.031 79 V CA -0.515 61.905 62.300 0.199 0.000 0.881 79 V CB 1.735 33.621 31.823 0.105 0.000 0.982 79 V HN 0.462 nan 8.190 nan 0.000 0.451 80 Q N 2.830 122.685 119.800 0.092 0.000 2.300 80 Q HA 0.267 4.606 4.340 -0.002 0.000 0.280 80 Q C -0.827 175.211 176.000 0.065 0.000 1.033 80 Q CA -0.259 55.411 55.803 -0.222 0.000 0.903 80 Q CB 0.875 29.462 28.738 -0.253 0.000 1.195 80 Q HN 0.643 nan 8.270 nan 0.000 0.386 81 L N 4.907 126.141 121.223 0.018 0.000 2.287 81 L HA 0.251 4.590 4.340 -0.002 0.000 0.287 81 L C -0.702 176.236 176.870 0.113 0.000 1.022 81 L CA -0.364 54.557 54.840 0.135 0.000 0.814 81 L CB 1.298 43.397 42.059 0.066 0.000 1.217 81 L HN 0.654 nan 8.230 nan 0.000 0.420 82 H N 4.902 123.964 119.070 -0.013 0.000 3.046 82 H HA 0.364 4.919 4.556 -0.001 0.000 0.303 82 H C -0.827 174.426 175.328 -0.125 0.000 1.002 82 H CA 0.645 56.512 56.048 -0.302 0.000 1.460 82 H CB 0.745 30.183 29.762 -0.541 0.000 1.493 82 H HN 0.622 nan 8.280 nan 0.000 0.559 83 V N 3.138 122.805 119.914 -0.412 0.000 3.040 83 V HA 0.645 4.764 4.120 -0.002 0.000 0.312 83 V C -0.470 175.514 176.094 -0.184 0.000 1.115 83 V CA -1.099 61.114 62.300 -0.145 0.000 0.998 83 V CB 2.676 34.562 31.823 0.106 0.000 1.042 83 V HN 0.728 nan 8.190 nan 0.000 0.433 84 M N 2.138 121.693 119.600 -0.075 0.000 2.484 84 M HA 0.571 5.050 4.480 -0.002 0.000 0.289 84 M C -0.822 175.236 176.300 -0.403 0.000 1.206 84 M CA -0.598 54.583 55.300 -0.198 0.000 0.892 84 M CB 2.987 35.393 32.600 -0.322 0.000 1.712 84 M HN 0.896 nan 8.290 nan 0.000 0.462 85 R N 2.171 122.222 120.500 -0.749 0.000 2.312 85 R HA 0.426 4.765 4.340 -0.002 0.000 0.311 85 R C -0.950 174.995 176.300 -0.592 0.000 1.004 85 R CA -0.495 54.882 56.100 -1.204 0.000 0.902 85 R CB 0.847 30.338 30.300 -1.348 0.000 1.073 85 R HN 0.658 nan 8.270 nan 0.000 0.457 86 N N 1.968 120.369 118.700 -0.499 0.000 2.476 86 N HA 0.121 4.860 4.740 -0.002 0.000 0.275 86 N C 0.654 176.021 175.510 -0.238 0.000 1.190 86 N CA 0.148 53.031 53.050 -0.278 0.000 0.977 86 N CB 1.484 39.854 38.487 -0.194 0.000 1.200 86 N HN 0.708 nan 8.380 nan 0.000 0.515 87 A N 0.840 123.568 122.820 -0.152 0.000 1.958 87 A HA -0.235 4.084 4.320 -0.002 0.000 0.221 87 A C 1.204 178.726 177.584 -0.103 0.000 1.178 87 A CA 2.144 54.113 52.037 -0.113 0.000 0.642 87 A CB -0.564 18.391 19.000 -0.075 0.000 0.816 87 A HN 0.800 nan 8.150 nan 0.000 0.453 88 D N -2.257 118.084 120.400 -0.097 0.000 2.336 88 D HA 0.287 4.926 4.640 -0.002 0.000 0.229 88 D C 1.154 177.408 176.300 -0.077 0.000 1.061 88 D CA 0.999 54.957 54.000 -0.070 0.000 0.875 88 D CB -0.626 40.144 40.800 -0.050 0.000 0.904 88 D HN 0.864 nan 8.370 nan 0.000 0.525 89 G N -0.026 108.694 108.800 -0.133 0.000 2.217 89 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.246 89 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.246 89 G C 0.514 175.331 174.900 -0.139 0.000 0.990 89 G CA 0.414 45.439 45.100 -0.126 0.000 0.627 89 G HN 0.815 nan 8.290 nan 0.000 0.522 90 S N -0.906 114.712 115.700 -0.137 0.000 2.634 90 S HA 0.676 5.145 4.470 -0.002 0.000 0.261 90 S C -0.197 174.251 174.600 -0.255 0.000 1.271 90 S CA 0.036 58.210 58.200 -0.043 0.000 0.985 90 S CB 1.192 64.378 63.200 -0.023 0.000 0.968 90 S HN 0.602 nan 8.310 nan 0.000 0.568 91 W N 0.130 121.370 121.300 -0.101 0.000 2.882 91 W HA 0.753 5.412 4.660 -0.001 0.000 0.345 91 W C -0.186 176.254 176.519 -0.132 0.000 1.125 91 W CA -0.951 56.320 57.345 -0.123 0.000 1.167 91 W CB 1.389 30.766 29.460 -0.137 0.000 1.431 91 W HN 0.832 nan 8.180 nan 0.000 0.543 92 I N -0.313 120.283 120.570 0.045 0.000 3.174 92 I HA 0.866 5.035 4.170 -0.002 0.000 0.313 92 I C -0.374 175.670 176.117 -0.121 0.000 1.155 92 I CA -1.125 60.125 61.300 -0.083 0.000 0.977 92 I CB 2.008 39.864 38.000 -0.240 0.000 1.248 92 I HN 0.358 nan 8.210 nan 0.000 0.453 93 S N 1.163 116.767 115.700 -0.161 0.000 2.671 93 S HA 0.404 4.873 4.470 -0.002 0.000 0.299 93 S C 0.341 174.833 174.600 -0.181 0.000 1.116 93 S CA -0.316 57.800 58.200 -0.139 0.000 0.912 93 S CB 1.947 65.133 63.200 -0.024 0.000 1.130 93 S HN 0.721 nan 8.310 nan 0.000 0.501 94 V N 1.318 121.210 119.914 -0.038 0.000 2.867 94 V HA -0.068 4.051 4.120 -0.002 0.000 0.260 94 V C 1.716 177.878 176.094 0.113 0.000 1.099 94 V CA 2.163 64.532 62.300 0.114 0.000 1.122 94 V CB -0.375 31.524 31.823 0.127 0.000 0.708 94 V HN 0.963 nan 8.190 nan 0.000 0.490 95 V N -1.115 118.844 119.914 0.074 0.000 3.647 95 V HA 0.380 4.499 4.120 -0.002 0.000 0.279 95 V C 0.756 176.903 176.094 0.088 0.000 1.314 95 V CA 0.743 63.096 62.300 0.089 0.000 1.125 95 V CB 0.000 31.873 31.823 0.083 0.000 0.907 95 V HN 0.673 nan 8.190 nan 0.000 0.434 96 S N -1.955 113.783 115.700 0.064 0.000 2.539 96 S HA 0.341 4.810 4.470 -0.002 0.000 0.185 96 S C 0.199 174.822 174.600 0.038 0.000 1.181 96 S CA -0.256 57.987 58.200 0.072 0.000 1.216 96 S CB -0.727 62.501 63.200 0.046 0.000 1.476 96 S HN 0.574 nan 8.310 nan 0.000 0.395 97 H N 0.304 119.324 119.070 -0.083 0.000 2.547 97 H HA 0.301 4.857 4.556 -0.000 0.000 0.266 97 H C -0.115 174.947 175.328 -0.442 0.000 0.988 97 H CA 0.808 56.670 56.048 -0.310 0.000 1.147 97 H CB 0.228 29.684 29.762 -0.510 0.000 1.365 97 H HN 0.689 nan 8.280 nan 0.000 0.589 98 Y N -1.425 118.953 120.300 0.130 0.000 2.641 98 Y HA 0.189 4.738 4.550 -0.002 0.000 0.248 98 Y C -0.099 175.829 175.900 0.046 0.000 1.170 98 Y CA -0.479 57.670 58.100 0.082 0.000 1.201 98 Y CB 0.932 39.425 38.460 0.056 0.000 1.232 98 Y HN 0.066 nan 8.280 nan 0.000 0.537 99 D N 1.078 121.556 120.400 0.130 0.000 2.468 99 D HA 0.276 4.915 4.640 -0.002 0.000 0.272 99 D C -2.954 173.372 176.300 0.043 0.000 1.221 99 D CA -2.132 51.919 54.000 0.086 0.000 0.860 99 D CB 1.111 41.965 40.800 0.089 0.000 1.190 99 D HN -0.094 nan 8.370 nan 0.000 0.509 100 P HA 0.076 nan 4.420 nan 0.000 0.268 100 P C -0.397 176.919 177.300 0.026 0.000 1.204 100 P CA -0.301 62.809 63.100 0.017 0.000 0.768 100 P CB 0.938 32.639 31.700 0.003 0.000 0.842 101 V N 1.018 120.957 119.914 0.041 0.000 2.960 101 V HA 0.546 4.665 4.120 -0.002 0.000 0.315 101 V C -1.969 174.167 176.094 0.070 0.000 1.087 101 V CA -2.261 60.059 62.300 0.032 0.000 0.982 101 V CB 1.908 33.732 31.823 0.002 0.000 1.039 101 V HN 0.282 nan 8.190 nan 0.000 0.437 102 P HA 0.045 nan 4.420 nan 0.000 0.223 102 P C 0.557 177.927 177.300 0.117 0.000 1.151 102 P CA 1.475 64.615 63.100 0.066 0.000 0.787 102 P CB 0.027 31.731 31.700 0.007 0.000 0.788 103 T N -6.111 108.428 114.554 -0.025 0.000 2.864 103 T HA 0.437 4.786 4.350 -0.002 0.000 0.299 103 T C -2.598 171.718 174.700 -0.641 0.000 1.166 103 T CA -1.997 59.919 62.100 -0.306 0.000 1.007 103 T CB 2.075 70.758 68.868 -0.308 0.000 1.219 103 T HN -0.319 nan 8.240 nan 0.000 0.506 104 P HA -0.013 nan 4.420 nan 0.000 0.219 104 P C 1.440 178.455 177.300 -0.476 0.000 1.150 104 P CA 0.723 63.263 63.100 -0.934 0.000 0.814 104 P CB 0.120 31.037 31.700 -1.305 0.000 0.787 105 R N 0.428 120.491 120.500 -0.730 0.000 2.081 105 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 105 R C 2.183 178.146 176.300 -0.562 0.000 1.131 105 R CA 1.587 57.043 56.100 -1.074 0.000 0.960 105 R CB -0.857 28.609 30.300 -1.389 0.000 0.856 105 R HN 0.037 nan 8.270 nan 0.000 0.436 106 A N 0.708 123.278 122.820 -0.415 0.000 1.933 106 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 106 A C 2.345 179.808 177.584 -0.202 0.000 1.175 106 A CA 1.638 53.508 52.037 -0.278 0.000 0.628 106 A CB -0.727 18.163 19.000 -0.183 0.000 0.814 106 A HN 0.554 nan 8.150 nan 0.000 0.444 107 A N -0.191 122.528 122.820 -0.169 0.000 1.898 107 A HA 0.206 4.525 4.320 -0.002 0.000 0.216 107 A C 2.493 180.039 177.584 -0.064 0.000 1.181 107 A CA 1.918 53.909 52.037 -0.076 0.000 0.620 107 A CB -0.955 18.031 19.000 -0.023 0.000 0.819 107 A HN 1.006 nan 8.150 nan 0.000 0.442 108 A N 0.050 122.828 122.820 -0.071 0.000 1.877 108 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 108 A C 2.239 179.778 177.584 -0.077 0.000 1.186 108 A CA 1.543 53.582 52.037 0.003 0.000 0.620 108 A CB -0.494 18.595 19.000 0.149 0.000 0.822 108 A HN 0.548 nan 8.150 nan 0.000 0.443 109 R N -0.530 119.797 120.500 -0.289 0.000 2.096 109 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 109 R C 2.412 178.621 176.300 -0.151 0.000 1.127 109 R CA 1.180 56.951 56.100 -0.547 0.000 0.968 109 R CB -0.471 29.242 30.300 -0.978 0.000 0.861 109 R HN 0.518 nan 8.270 nan 0.000 0.440 110 A N 1.216 123.979 122.820 -0.095 0.000 1.969 110 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 110 A C 2.344 179.957 177.584 0.048 0.000 1.169 110 A CA 1.526 53.564 52.037 0.002 0.000 0.635 110 A CB -0.453 18.543 19.000 -0.006 0.000 0.810 110 A HN 0.388 nan 8.150 nan 0.000 0.445 111 A N -0.516 122.328 122.820 0.041 0.000 1.873 111 A HA 0.028 4.347 4.320 -0.002 0.000 0.215 111 A C 2.202 179.848 177.584 0.104 0.000 1.186 111 A CA 1.630 53.710 52.037 0.071 0.000 0.616 111 A CB -0.946 18.095 19.000 0.069 0.000 0.823 111 A HN 0.357 nan 8.150 nan 0.000 0.442 112 V N 0.910 120.910 119.914 0.143 0.000 2.332 112 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 112 V C 2.196 178.397 176.094 0.179 0.000 1.055 112 V CA 2.421 64.840 62.300 0.198 0.000 1.038 112 V CB -0.867 31.169 31.823 0.356 0.000 0.651 112 V HN 0.513 nan 8.190 nan 0.000 0.450 113 D N -0.503 120.021 120.400 0.207 0.000 2.123 113 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 113 D C 2.264 178.621 176.300 0.096 0.000 0.992 113 D CA 1.225 55.313 54.000 0.148 0.000 0.833 113 D CB -0.267 40.621 40.800 0.146 0.000 0.954 113 D HN 0.412 nan 8.370 nan 0.000 0.455 114 E N 0.543 120.797 120.200 0.090 0.000 2.106 114 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 114 E C 2.258 178.899 176.600 0.069 0.000 0.984 114 E CA 0.363 56.807 56.400 0.074 0.000 0.806 114 E CB -0.118 29.627 29.700 0.074 0.000 0.750 114 E HN 0.307 nan 8.360 nan 0.000 0.458 115 L N 0.215 121.483 121.223 0.075 0.000 2.313 115 L HA -0.036 4.303 4.340 -0.002 0.000 0.214 115 L C 0.883 177.786 176.870 0.055 0.000 1.119 115 L CA 0.424 55.304 54.840 0.067 0.000 0.809 115 L CB -0.179 41.924 42.059 0.075 0.000 0.933 115 L HN 0.102 nan 8.230 nan 0.000 0.449 116 Q N -0.177 119.655 119.800 0.052 0.000 2.434 116 Q HA -0.295 4.044 4.340 -0.002 0.000 0.299 116 Q C 1.079 177.098 176.000 0.032 0.000 1.286 116 Q CA 0.282 56.108 55.803 0.037 0.000 0.872 116 Q CB -1.785 26.973 28.738 0.032 0.000 1.193 116 Q HN 0.711 nan 8.270 nan 0.000 0.466 117 G N -2.122 106.700 108.800 0.037 0.000 2.217 117 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.246 117 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.246 117 G C 0.264 175.186 174.900 0.036 0.000 0.990 117 G CA 0.003 45.122 45.100 0.032 0.000 0.627 117 G HN 1.127 nan 8.290 nan 0.000 0.522 118 A N 1.449 124.293 122.820 0.041 0.000 2.440 118 A HA 0.642 4.960 4.320 -0.002 0.000 0.251 118 A C -1.375 176.237 177.584 0.047 0.000 1.089 118 A CA -0.478 51.583 52.037 0.041 0.000 0.779 118 A CB 0.093 19.119 19.000 0.042 0.000 1.022 118 A HN 0.216 nan 8.150 nan 0.000 0.492 119 P HA 0.192 nan 4.420 nan 0.000 0.269 119 P C -0.422 176.910 177.300 0.053 0.000 1.209 119 P CA -0.318 62.811 63.100 0.047 0.000 0.776 119 P CB 0.363 32.085 31.700 0.037 0.000 0.876 120 L N 3.410 124.671 121.223 0.063 0.000 2.380 120 L HA 0.203 4.542 4.340 -0.002 0.000 0.273 120 L C -0.418 176.487 176.870 0.059 0.000 1.138 120 L CA 0.055 54.938 54.840 0.071 0.000 0.832 120 L CB -0.115 41.996 42.059 0.087 0.000 1.124 120 L HN 0.209 nan 8.230 nan 0.000 0.454 121 L N 6.054 127.313 121.223 0.059 0.000 2.334 121 L HA 0.443 4.782 4.340 -0.002 0.000 0.277 121 L C -1.853 175.042 176.870 0.042 0.000 1.075 121 L CA -2.017 52.848 54.840 0.042 0.000 0.804 121 L CB 0.476 42.558 42.059 0.039 0.000 1.174 121 L HN 0.533 nan 8.230 nan 0.000 0.438 122 P HA -0.001 nan 4.420 nan 0.000 0.266 122 P C -0.549 176.720 177.300 -0.052 0.000 1.195 122 P CA -0.163 62.885 63.100 -0.087 0.000 0.768 122 P CB 0.176 31.787 31.700 -0.148 0.000 0.838 123 F N 2.310 122.262 119.950 0.003 0.000 2.403 123 F HA 0.551 5.077 4.527 -0.002 0.000 0.320 123 F C -1.561 174.197 175.800 -0.071 0.000 1.176 123 F CA -2.523 55.471 58.000 -0.011 0.000 1.206 123 F CB -2.332 36.685 39.000 0.028 0.000 1.235 123 F HN 0.269 nan 8.300 nan 0.000 0.565 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.024 63.100 -0.126 0.000 0.800 124 P CB 0.000 31.626 31.700 -0.123 0.000 0.726