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 3oeo_1_A DATA FIRST_RESID 53 DATA SEQUENCE KDLNLTDAQK QQIREIMKGQ RDQMKRPPLE ERRAMHDIIT SDTFDKVKAE DATA SEQUENCE AQIAKMEEQR KANMLAHMET QNKIYNILTP EQKKQFNANF E 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 53 K HA 0.000 nan 4.320 nan 0.000 0.191 53 K C 0.000 176.483 176.600 -0.194 0.000 0.988 53 K CA 0.000 56.098 56.287 -0.314 0.000 0.838 53 K CB 0.000 32.289 32.500 -0.351 0.000 1.064 54 D N 2.441 122.748 120.400 -0.156 0.000 2.714 54 D HA 0.153 4.792 4.640 -0.000 0.000 0.264 54 D C 0.054 176.301 176.300 -0.087 0.000 1.231 54 D CA -0.582 53.357 54.000 -0.102 0.000 0.802 54 D CB 0.018 40.781 40.800 -0.062 0.000 1.319 54 D HN 0.447 nan 8.370 nan 0.000 0.528 55 L N 0.127 121.285 121.223 -0.109 0.000 2.928 55 L HA 0.302 4.642 4.340 -0.000 0.000 0.246 55 L C -0.090 176.741 176.870 -0.065 0.000 1.239 55 L CA -0.759 54.032 54.840 -0.082 0.000 1.035 55 L CB -0.759 41.240 42.059 -0.101 0.000 1.360 55 L HN -0.017 nan 8.230 nan 0.000 0.529 56 N N 2.032 120.697 118.700 -0.058 0.000 2.667 56 N HA -0.178 4.562 4.740 -0.000 0.000 0.263 56 N C -0.223 175.256 175.510 -0.051 0.000 1.038 56 N CA 0.823 53.845 53.050 -0.047 0.000 0.749 56 N CB -1.061 37.405 38.487 -0.035 0.000 0.892 56 N HN 0.534 nan 8.380 nan 0.000 0.546 57 L N -2.295 118.891 121.223 -0.062 0.000 2.472 57 L HA 0.579 4.919 4.340 -0.000 0.000 0.260 57 L C 1.327 178.168 176.870 -0.048 0.000 1.209 57 L CA -0.746 54.056 54.840 -0.062 0.000 0.817 57 L CB 0.538 42.551 42.059 -0.077 0.000 1.106 57 L HN 0.260 nan 8.230 nan 0.000 0.479 58 T N -2.916 111.611 114.554 -0.044 0.000 2.810 58 T HA 0.181 4.531 4.350 -0.000 0.000 0.277 58 T C 0.586 175.267 174.700 -0.032 0.000 0.973 58 T CA -0.444 61.635 62.100 -0.034 0.000 0.949 58 T CB 0.785 69.635 68.868 -0.031 0.000 1.075 58 T HN 0.672 nan 8.240 nan 0.000 0.537 59 D N -0.154 120.230 120.400 -0.026 0.000 2.363 59 D HA 0.176 4.816 4.640 -0.000 0.000 0.226 59 D C 1.780 178.067 176.300 -0.022 0.000 1.020 59 D CA 0.504 54.491 54.000 -0.023 0.000 0.892 59 D CB -0.078 40.711 40.800 -0.019 0.000 0.900 59 D HN 0.672 nan 8.370 nan 0.000 0.531 60 A N -0.032 122.774 122.820 -0.024 0.000 2.014 60 A HA -0.017 4.303 4.320 -0.000 0.000 0.210 60 A C 2.057 179.625 177.584 -0.025 0.000 1.188 60 A CA 0.286 52.310 52.037 -0.022 0.000 0.731 60 A CB 0.061 19.048 19.000 -0.021 0.000 0.858 60 A HN 0.070 nan 8.150 nan 0.000 0.464 61 Q N 0.240 120.020 119.800 -0.032 0.000 1.965 61 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 61 Q C 1.911 177.888 176.000 -0.038 0.000 0.981 61 Q CA 1.691 57.471 55.803 -0.038 0.000 0.834 61 Q CB -0.247 28.460 28.738 -0.051 0.000 0.900 61 Q HN 0.542 nan 8.270 nan 0.000 0.426 62 K N 0.342 120.718 120.400 -0.040 0.000 2.144 62 K HA -0.287 4.033 4.320 -0.000 0.000 0.209 62 K C 2.171 178.754 176.600 -0.029 0.000 1.047 62 K CA 1.697 57.962 56.287 -0.037 0.000 0.927 62 K CB -0.081 32.398 32.500 -0.035 0.000 0.716 62 K HN 0.054 nan 8.250 nan 0.000 0.454 63 Q N 0.936 120.721 119.800 -0.024 0.000 2.187 63 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 63 Q C 1.708 177.698 176.000 -0.017 0.000 0.957 63 Q CA 1.441 57.232 55.803 -0.019 0.000 0.857 63 Q CB 0.117 28.845 28.738 -0.016 0.000 0.929 63 Q HN 0.293 nan 8.270 nan 0.000 0.453 64 Q N -0.471 119.318 119.800 -0.019 0.000 2.119 64 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 64 Q C 1.933 177.924 176.000 -0.016 0.000 0.972 64 Q CA 1.432 57.225 55.803 -0.016 0.000 0.847 64 Q CB -0.037 28.691 28.738 -0.016 0.000 0.903 64 Q HN 0.457 nan 8.270 nan 0.000 0.433 65 I N 0.109 120.666 120.570 -0.022 0.000 2.286 65 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 65 I C 2.394 178.498 176.117 -0.021 0.000 1.115 65 I CA 0.880 62.165 61.300 -0.024 0.000 1.392 65 I CB -0.155 37.824 38.000 -0.035 0.000 1.065 65 I HN 0.082 nan 8.210 nan 0.000 0.418 66 R N 1.860 122.348 120.500 -0.019 0.000 2.139 66 R HA -0.238 4.101 4.340 -0.000 0.000 0.243 66 R C 2.106 178.399 176.300 -0.012 0.000 1.145 66 R CA 2.044 58.135 56.100 -0.015 0.000 0.976 66 R CB -0.499 29.793 30.300 -0.013 0.000 0.866 66 R HN 0.645 nan 8.270 nan 0.000 0.449 67 E N -0.463 119.730 120.200 -0.011 0.000 2.216 67 E HA -0.104 4.245 4.350 -0.000 0.000 0.192 67 E C 1.671 178.265 176.600 -0.009 0.000 0.988 67 E CA 1.143 57.538 56.400 -0.008 0.000 0.834 67 E CB -0.108 29.588 29.700 -0.007 0.000 0.772 67 E HN 0.509 nan 8.360 nan 0.000 0.479 68 I N 0.276 120.839 120.570 -0.013 0.000 2.867 68 I HA -0.076 4.093 4.170 -0.000 0.000 0.265 68 I C 2.401 178.501 176.117 -0.027 0.000 1.162 68 I CA 0.205 61.495 61.300 -0.016 0.000 1.471 68 I CB -0.078 37.913 38.000 -0.015 0.000 1.123 68 I HN 0.064 nan 8.210 nan 0.000 0.440 69 M N 0.837 120.421 119.600 -0.027 0.000 2.175 69 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 69 M C 1.997 178.288 176.300 -0.016 0.000 1.063 69 M CA 1.643 56.925 55.300 -0.031 0.000 1.119 69 M CB -0.889 31.697 32.600 -0.023 0.000 1.377 69 M HN 0.128 nan 8.290 nan 0.000 0.415 70 K N -0.563 119.831 120.400 -0.010 0.000 2.504 70 K HA 0.018 4.337 4.320 -0.000 0.000 0.195 70 K C 1.759 178.357 176.600 -0.003 0.000 1.036 70 K CA 0.721 57.006 56.287 -0.003 0.000 0.984 70 K CB -0.159 32.340 32.500 -0.003 0.000 0.788 70 K HN 0.413 nan 8.250 nan 0.000 0.488 71 G N 0.290 109.085 108.800 -0.008 0.000 2.796 71 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.210 71 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.210 71 G C 1.147 176.043 174.900 -0.007 0.000 1.146 71 G CA -0.128 44.969 45.100 -0.005 0.000 0.779 71 G HN 0.213 nan 8.290 nan 0.000 0.535 72 Q N -0.406 119.383 119.800 -0.018 0.000 2.398 72 Q HA 0.177 4.517 4.340 -0.000 0.000 0.204 72 Q C 2.358 178.369 176.000 0.018 0.000 0.932 72 Q CA 0.145 55.933 55.803 -0.026 0.000 0.916 72 Q CB 0.172 28.850 28.738 -0.100 0.000 1.024 72 Q HN 0.372 nan 8.270 nan 0.000 0.504 73 R N -0.204 120.306 120.500 0.018 0.000 2.015 73 R HA 0.051 4.391 4.340 -0.000 0.000 0.212 73 R C 1.550 177.866 176.300 0.025 0.000 1.304 73 R CA 0.745 56.864 56.100 0.030 0.000 1.040 73 R CB -0.023 30.291 30.300 0.024 0.000 0.915 73 R HN 0.196 nan 8.270 nan 0.000 0.465 74 D N 1.003 121.413 120.400 0.017 0.000 2.087 74 D HA -0.201 4.439 4.640 -0.000 0.000 0.218 74 D C 1.791 178.100 176.300 0.015 0.000 0.982 74 D CA 1.240 55.248 54.000 0.014 0.000 0.900 74 D CB -0.560 40.246 40.800 0.010 0.000 1.072 74 D HN 0.024 nan 8.370 nan 0.000 0.459 75 Q N -0.060 119.748 119.800 0.012 0.000 2.197 75 Q HA -0.186 4.154 4.340 -0.000 0.000 0.211 75 Q C 0.838 176.847 176.000 0.015 0.000 0.993 75 Q CA 1.119 56.929 55.803 0.012 0.000 0.883 75 Q CB -0.338 28.406 28.738 0.010 0.000 0.916 75 Q HN 0.090 nan 8.270 nan 0.000 0.418 76 M N 1.874 121.486 119.600 0.020 0.000 3.254 76 M HA 0.086 4.566 4.480 -0.000 0.000 0.257 76 M C -0.959 175.358 176.300 0.028 0.000 1.490 76 M CA 0.361 55.677 55.300 0.027 0.000 1.620 76 M CB 0.012 32.633 32.600 0.036 0.000 1.157 76 M HN -0.114 nan 8.290 nan 0.000 0.541 77 K N 2.451 122.864 120.400 0.022 0.000 2.437 77 K HA -0.058 4.262 4.320 -0.000 0.000 0.277 77 K C 0.784 177.397 176.600 0.022 0.000 1.073 77 K CA 0.371 56.670 56.287 0.019 0.000 1.105 77 K CB 0.623 33.132 32.500 0.015 0.000 0.881 77 K HN 0.604 nan 8.250 nan 0.000 0.475 78 R N 1.994 122.507 120.500 0.022 0.000 2.128 78 R HA 0.038 4.377 4.340 -0.000 0.000 0.211 78 R C -1.479 174.831 176.300 0.016 0.000 1.067 78 R CA 0.386 56.499 56.100 0.023 0.000 1.010 78 R CB -0.416 29.901 30.300 0.028 0.000 0.922 78 R HN 0.513 nan 8.270 nan 0.000 0.457 79 P HA 0.298 nan 4.420 nan 0.000 0.304 79 P C -2.703 174.602 177.300 0.008 0.000 1.385 79 P CA -1.668 61.438 63.100 0.010 0.000 0.896 79 P CB 1.444 33.149 31.700 0.008 0.000 0.958 80 P HA 0.332 nan 4.420 nan 0.000 0.293 80 P C 0.446 177.749 177.300 0.005 0.000 1.313 80 P CA -0.466 62.638 63.100 0.007 0.000 0.787 80 P CB 1.539 33.244 31.700 0.008 0.000 0.910 81 L N 2.160 123.385 121.223 0.003 0.000 2.478 81 L HA -0.077 4.262 4.340 -0.000 0.000 0.223 81 L C 1.970 178.840 176.870 -0.000 0.000 1.140 81 L CA 1.028 55.869 54.840 0.000 0.000 0.842 81 L CB -0.273 41.786 42.059 -0.001 0.000 0.953 81 L HN 0.505 nan 8.230 nan 0.000 0.452 82 E N -1.478 118.724 120.200 0.003 0.000 2.447 82 E HA -0.064 4.286 4.350 -0.000 0.000 0.204 82 E C 1.527 178.134 176.600 0.011 0.000 0.977 82 E CA 0.052 56.455 56.400 0.005 0.000 0.950 82 E CB 0.177 29.881 29.700 0.005 0.000 0.975 82 E HN 0.228 nan 8.360 nan 0.000 0.496 83 E N 1.343 121.550 120.200 0.012 0.000 2.158 83 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 83 E C 1.778 178.393 176.600 0.025 0.000 0.982 83 E CA 0.548 56.959 56.400 0.018 0.000 0.823 83 E CB 0.077 29.787 29.700 0.015 0.000 0.766 83 E HN 0.137 nan 8.360 nan 0.000 0.468 84 R N 0.139 120.650 120.500 0.019 0.000 2.241 84 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 84 R C 2.185 178.503 176.300 0.030 0.000 1.101 84 R CA 0.730 56.844 56.100 0.022 0.000 0.995 84 R CB -0.006 30.297 30.300 0.005 0.000 0.870 84 R HN 0.037 nan 8.270 nan 0.000 0.463 85 R N 0.258 120.773 120.500 0.025 0.000 2.062 85 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 85 R C 2.106 178.460 176.300 0.089 0.000 1.125 85 R CA 1.220 57.346 56.100 0.045 0.000 0.966 85 R CB -0.168 30.146 30.300 0.023 0.000 0.861 85 R HN 0.168 nan 8.270 nan 0.000 0.433 86 A N 1.533 124.388 122.820 0.058 0.000 1.859 86 A HA -0.269 4.050 4.320 -0.000 0.000 0.217 86 A C 2.260 179.884 177.584 0.067 0.000 1.198 86 A CA 2.247 54.316 52.037 0.052 0.000 0.629 86 A CB -0.677 18.342 19.000 0.032 0.000 0.830 86 A HN 0.387 nan 8.150 nan 0.000 0.446 87 M N -1.568 118.076 119.600 0.073 0.000 2.089 87 M HA -0.236 4.244 4.480 -0.000 0.000 0.257 87 M C 2.279 178.640 176.300 0.103 0.000 1.071 87 M CA 2.127 57.474 55.300 0.079 0.000 1.096 87 M CB -0.981 31.664 32.600 0.075 0.000 1.330 87 M HN 0.591 nan 8.290 nan 0.000 0.403 88 H N 0.831 119.914 119.070 0.022 0.000 2.289 88 H HA -0.186 4.369 4.556 -0.002 0.000 0.296 88 H C 1.498 176.840 175.328 0.024 0.000 1.091 88 H CA 2.225 58.285 56.048 0.021 0.000 1.274 88 H CB -0.062 29.710 29.762 0.015 0.000 1.364 88 H HN 0.375 nan 8.280 nan 0.000 0.490 89 D N 0.342 120.801 120.400 0.099 0.000 2.133 89 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 89 D C 2.358 178.660 176.300 0.003 0.000 0.997 89 D CA 1.302 55.325 54.000 0.038 0.000 0.840 89 D CB -0.379 40.451 40.800 0.050 0.000 0.947 89 D HN 0.492 nan 8.370 nan 0.000 0.452 90 I N 0.149 120.731 120.570 0.020 0.000 2.286 90 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 90 I C 2.323 178.478 176.117 0.063 0.000 1.104 90 I CA 0.678 61.998 61.300 0.032 0.000 1.397 90 I CB -0.128 37.900 38.000 0.047 0.000 1.072 90 I HN -0.081 nan 8.210 nan 0.000 0.417 91 I N 0.536 121.122 120.570 0.027 0.000 2.353 91 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 91 I C 2.095 178.178 176.117 -0.056 0.000 1.119 91 I CA 1.456 62.759 61.300 0.005 0.000 1.417 91 I CB -0.436 37.549 38.000 -0.025 0.000 1.078 91 I HN 0.313 nan 8.210 nan 0.000 0.421 92 T N -2.250 112.220 114.554 -0.141 0.000 3.380 92 T HA 0.086 4.435 4.350 -0.000 0.000 0.250 92 T C 0.596 175.255 174.700 -0.068 0.000 1.082 92 T CA -0.241 61.759 62.100 -0.167 0.000 0.968 92 T CB -0.437 68.232 68.868 -0.333 0.000 1.027 92 T HN 0.185 nan 8.240 nan 0.000 0.575 93 S N 0.027 115.714 115.700 -0.021 0.000 2.565 93 S HA 0.290 4.760 4.470 -0.000 0.000 0.290 93 S C 0.556 175.170 174.600 0.023 0.000 1.150 93 S CA -0.789 57.414 58.200 0.005 0.000 1.058 93 S CB 1.244 64.453 63.200 0.014 0.000 1.032 93 S HN 0.220 nan 8.310 nan 0.000 0.510 94 D N 1.867 122.278 120.400 0.019 0.000 2.317 94 D HA 0.030 4.670 4.640 -0.000 0.000 0.211 94 D C 0.435 176.761 176.300 0.043 0.000 0.966 94 D CA 0.868 54.882 54.000 0.024 0.000 0.876 94 D CB 0.181 40.989 40.800 0.013 0.000 0.927 94 D HN 0.544 nan 8.370 nan 0.000 0.519 95 T N 0.189 114.772 114.554 0.047 0.000 2.833 95 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 95 T C -1.061 173.690 174.700 0.085 0.000 1.015 95 T CA -0.824 61.313 62.100 0.061 0.000 0.963 95 T CB 0.071 68.955 68.868 0.027 0.000 0.955 95 T HN -0.130 nan 8.240 nan 0.000 0.449 96 F N 4.785 124.727 119.950 -0.013 0.000 2.438 96 F HA 0.589 5.114 4.527 -0.004 0.000 0.356 96 F C -0.169 175.625 175.800 -0.010 0.000 1.099 96 F CA -0.607 57.385 58.000 -0.013 0.000 1.185 96 F CB 0.835 39.827 39.000 -0.014 0.000 1.115 96 F HN 0.494 nan 8.300 nan 0.000 0.526 97 D N 5.253 125.085 120.400 -0.947 0.000 2.549 97 D HA 0.258 4.897 4.640 -0.000 0.000 0.251 97 D C 0.412 176.146 176.300 -0.943 0.000 1.153 97 D CA -0.478 53.076 54.000 -0.744 0.000 0.861 97 D CB 1.719 42.320 40.800 -0.332 0.000 1.207 97 D HN 0.590 nan 8.370 nan 0.000 0.543 98 K N 1.426 121.391 120.400 -0.724 0.000 1.991 98 K HA -0.095 4.224 4.320 -0.000 0.000 0.212 98 K C 1.808 178.292 176.600 -0.194 0.000 1.049 98 K CA 1.158 57.234 56.287 -0.351 0.000 0.932 98 K CB -0.038 32.442 32.500 -0.034 0.000 0.717 98 K HN 0.275 nan 8.250 nan 0.000 0.441 99 V N 2.180 122.005 119.914 -0.148 0.000 2.439 99 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 99 V C 1.953 177.990 176.094 -0.095 0.000 1.074 99 V CA 1.855 64.099 62.300 -0.093 0.000 1.076 99 V CB -0.556 31.222 31.823 -0.076 0.000 0.664 99 V HN 0.342 nan 8.190 nan 0.000 0.461 100 K N 0.214 120.530 120.400 -0.141 0.000 2.097 100 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 100 K C 2.298 178.855 176.600 -0.072 0.000 1.050 100 K CA 1.451 57.674 56.287 -0.106 0.000 0.938 100 K CB -0.340 32.081 32.500 -0.132 0.000 0.718 100 K HN 0.506 nan 8.250 nan 0.000 0.442 101 A N 1.733 124.503 122.820 -0.083 0.000 1.874 101 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 101 A C 1.873 179.460 177.584 0.005 0.000 1.189 101 A CA 0.971 53.002 52.037 -0.009 0.000 0.615 101 A CB -0.319 18.716 19.000 0.058 0.000 0.830 101 A HN 0.230 nan 8.150 nan 0.000 0.443 102 E N -0.178 120.019 120.200 -0.005 0.000 2.147 102 E HA -0.212 4.137 4.350 -0.000 0.000 0.199 102 E C 1.711 178.310 176.600 -0.003 0.000 1.005 102 E CA 1.282 57.684 56.400 0.002 0.000 0.810 102 E CB -0.229 29.467 29.700 -0.007 0.000 0.736 102 E HN 0.603 nan 8.360 nan 0.000 0.460 103 A N 0.200 123.013 122.820 -0.012 0.000 2.390 103 A HA 0.039 4.358 4.320 -0.000 0.000 0.232 103 A C 1.748 179.328 177.584 -0.006 0.000 1.233 103 A CA 0.070 52.101 52.037 -0.010 0.000 0.907 103 A CB 0.307 19.297 19.000 -0.017 0.000 0.967 103 A HN 0.078 nan 8.150 nan 0.000 0.512 104 Q N 0.443 120.242 119.800 -0.002 0.000 2.159 104 Q HA 0.092 4.432 4.340 -0.000 0.000 0.194 104 Q C 1.542 177.548 176.000 0.010 0.000 0.968 104 Q CA 1.332 57.138 55.803 0.005 0.000 0.837 104 Q CB -0.535 28.208 28.738 0.009 0.000 0.920 104 Q HN 0.487 nan 8.270 nan 0.000 0.485 105 I N 1.319 121.898 120.570 0.014 0.000 2.132 105 I HA -0.414 3.755 4.170 -0.000 0.000 0.238 105 I C 2.139 178.261 176.117 0.010 0.000 1.012 105 I CA 1.911 63.220 61.300 0.015 0.000 1.288 105 I CB -0.652 37.359 38.000 0.018 0.000 0.997 105 I HN 0.426 nan 8.210 nan 0.000 0.402 106 A N -0.451 122.373 122.820 0.007 0.000 2.168 106 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 106 A C 2.248 179.835 177.584 0.004 0.000 1.152 106 A CA 1.228 53.268 52.037 0.005 0.000 0.716 106 A CB -0.433 18.569 19.000 0.003 0.000 0.794 106 A HN 0.427 nan 8.150 nan 0.000 0.465 107 K N -0.295 120.108 120.400 0.004 0.000 2.217 107 K HA 0.069 4.388 4.320 -0.000 0.000 0.202 107 K C 0.773 177.377 176.600 0.006 0.000 1.051 107 K CA 0.746 57.035 56.287 0.004 0.000 0.952 107 K CB -0.132 32.370 32.500 0.004 0.000 0.736 107 K HN 0.501 nan 8.250 nan 0.000 0.453 108 M N 1.606 121.211 119.600 0.007 0.000 3.533 108 M HA 0.078 4.558 4.480 -0.000 0.000 0.217 108 M C 0.412 176.715 176.300 0.006 0.000 1.269 108 M CA 0.187 55.491 55.300 0.008 0.000 1.435 108 M CB 0.210 32.816 32.600 0.010 0.000 1.105 108 M HN 0.217 nan 8.290 nan 0.000 0.555 109 E N 0.339 120.542 120.200 0.005 0.000 2.357 109 E HA 0.013 4.363 4.350 -0.000 0.000 0.202 109 E C 1.118 177.720 176.600 0.004 0.000 0.855 109 E CA -0.055 56.347 56.400 0.004 0.000 1.048 109 E CB -0.004 29.697 29.700 0.003 0.000 1.037 109 E HN 0.491 nan 8.360 nan 0.000 0.499 110 E N 1.248 121.451 120.200 0.005 0.000 2.097 110 E HA -0.306 4.043 4.350 -0.000 0.000 0.196 110 E C 2.253 178.857 176.600 0.008 0.000 1.000 110 E CA 2.104 58.508 56.400 0.006 0.000 0.804 110 E CB -0.183 29.520 29.700 0.006 0.000 0.740 110 E HN 0.541 nan 8.360 nan 0.000 0.454 111 Q N 0.675 120.479 119.800 0.008 0.000 2.083 111 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 111 Q C 2.060 178.065 176.000 0.009 0.000 0.969 111 Q CA 1.017 56.826 55.803 0.010 0.000 0.838 111 Q CB -0.110 28.633 28.738 0.009 0.000 0.900 111 Q HN 0.036 nan 8.270 nan 0.000 0.436 112 R N 0.345 120.848 120.500 0.006 0.000 2.161 112 R HA 0.096 4.436 4.340 -0.000 0.000 0.213 112 R C 2.076 178.377 176.300 0.001 0.000 1.055 112 R CA 0.913 57.013 56.100 0.001 0.000 0.996 112 R CB 0.141 30.439 30.300 -0.003 0.000 0.901 112 R HN 0.213 nan 8.270 nan 0.000 0.456 113 K N 0.292 120.695 120.400 0.004 0.000 1.984 113 K HA -0.042 4.277 4.320 -0.000 0.000 0.209 113 K C 2.043 178.650 176.600 0.012 0.000 1.046 113 K CA 1.409 57.699 56.287 0.005 0.000 0.934 113 K CB -0.147 32.355 32.500 0.004 0.000 0.717 113 K HN 0.085 nan 8.250 nan 0.000 0.438 114 A N 1.621 124.449 122.820 0.014 0.000 2.076 114 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 114 A C 1.689 179.292 177.584 0.032 0.000 1.160 114 A CA 1.508 53.558 52.037 0.020 0.000 0.653 114 A CB -0.615 18.395 19.000 0.018 0.000 0.801 114 A HN 0.344 nan 8.150 nan 0.000 0.455 115 N N -0.727 117.991 118.700 0.031 0.000 2.085 115 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 115 N C 1.855 177.403 175.510 0.062 0.000 1.058 115 N CA 1.398 54.477 53.050 0.047 0.000 0.849 115 N CB -0.251 38.251 38.487 0.025 0.000 1.038 115 N HN 0.385 nan 8.380 nan 0.000 0.434 116 M N 1.347 120.962 119.600 0.025 0.000 2.152 116 M HA -0.278 4.202 4.480 -0.000 0.000 0.251 116 M C 2.269 178.606 176.300 0.062 0.000 1.080 116 M CA 1.566 56.880 55.300 0.023 0.000 1.079 116 M CB -0.582 32.017 32.600 -0.002 0.000 1.317 116 M HN 0.327 nan 8.290 nan 0.000 0.404 117 L N 0.237 121.488 121.223 0.046 0.000 1.924 117 L HA -0.243 4.096 4.340 -0.000 0.000 0.222 117 L C 2.635 179.545 176.870 0.066 0.000 1.081 117 L CA 2.413 57.280 54.840 0.044 0.000 0.780 117 L CB -1.238 40.839 42.059 0.029 0.000 0.891 117 L HN 0.385 nan 8.230 nan 0.000 0.434 118 A N -1.028 121.831 122.820 0.065 0.000 1.940 118 A HA -0.336 3.983 4.320 -0.000 0.000 0.221 118 A C 2.207 179.840 177.584 0.081 0.000 1.190 118 A CA 2.174 54.249 52.037 0.064 0.000 0.647 118 A CB -1.301 17.735 19.000 0.060 0.000 0.821 118 A HN 0.767 nan 8.150 nan 0.000 0.457 119 H N -0.890 118.194 119.070 0.023 0.000 2.352 119 H HA -0.091 4.465 4.556 0.000 0.000 0.299 119 H C 2.147 177.499 175.328 0.040 0.000 1.097 119 H CA 2.181 58.248 56.048 0.033 0.000 1.311 119 H CB -0.132 29.649 29.762 0.032 0.000 1.377 119 H HN 0.550 nan 8.280 nan 0.000 0.504 120 M N 0.313 120.002 119.600 0.149 0.000 2.117 120 M HA -0.150 4.329 4.480 -0.000 0.000 0.262 120 M C 2.195 178.525 176.300 0.050 0.000 1.065 120 M CA 1.457 56.812 55.300 0.091 0.000 1.114 120 M CB -0.157 32.480 32.600 0.061 0.000 1.361 120 M HN 0.293 nan 8.290 nan 0.000 0.408 121 E N 0.099 120.322 120.200 0.038 0.000 2.049 121 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 121 E C 2.046 178.658 176.600 0.021 0.000 1.007 121 E CA 2.133 58.549 56.400 0.026 0.000 0.809 121 E CB -0.600 29.112 29.700 0.021 0.000 0.749 121 E HN 0.649 nan 8.360 nan 0.000 0.450 122 T N -0.729 113.820 114.554 -0.009 0.000 2.701 122 T HA -0.205 4.145 4.350 -0.000 0.000 0.263 122 T C 2.018 176.715 174.700 -0.003 0.000 1.040 122 T CA 1.222 63.303 62.100 -0.031 0.000 1.147 122 T CB -0.328 68.480 68.868 -0.101 0.000 0.865 122 T HN 0.072 nan 8.240 nan 0.000 0.426 123 Q N 0.811 120.610 119.800 -0.002 0.000 2.226 123 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 123 Q C 2.418 178.516 176.000 0.163 0.000 0.975 123 Q CA 1.110 56.967 55.803 0.091 0.000 0.866 123 Q CB -0.275 28.547 28.738 0.140 0.000 0.915 123 Q HN 0.723 nan 8.270 nan 0.000 0.440 124 N N 0.429 119.196 118.700 0.113 0.000 2.058 124 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 124 N C 1.448 177.062 175.510 0.173 0.000 1.037 124 N CA 0.911 54.034 53.050 0.121 0.000 0.848 124 N CB 0.165 38.685 38.487 0.055 0.000 1.021 124 N HN 0.080 nan 8.380 nan 0.000 0.422 125 K N 0.925 121.389 120.400 0.108 0.000 2.113 125 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 125 K C 2.146 178.804 176.600 0.096 0.000 1.047 125 K CA 1.265 57.606 56.287 0.089 0.000 0.928 125 K CB -0.247 32.281 32.500 0.047 0.000 0.716 125 K HN 0.405 nan 8.250 nan 0.000 0.446 126 I N -0.457 120.173 120.570 0.099 0.000 2.226 126 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 126 I C 2.192 178.385 176.117 0.127 0.000 1.100 126 I CA 1.368 62.716 61.300 0.079 0.000 1.374 126 I CB -0.201 37.826 38.000 0.046 0.000 1.057 126 I HN 0.159 nan 8.210 nan 0.000 0.413 127 Y N 2.395 122.756 120.300 0.102 0.000 2.151 127 Y HA -0.326 4.225 4.550 0.002 0.000 0.284 127 Y C 2.176 178.127 175.900 0.084 0.000 1.166 127 Y CA 2.424 60.611 58.100 0.144 0.000 1.163 127 Y CB -0.512 38.054 38.460 0.176 0.000 0.974 127 Y HN 0.323 nan 8.280 nan 0.000 0.511 128 N N -0.094 118.704 118.700 0.163 0.000 2.515 128 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 128 N C 1.420 176.930 175.510 -0.000 0.000 1.109 128 N CA 0.804 53.897 53.050 0.072 0.000 0.903 128 N CB 0.007 38.566 38.487 0.119 0.000 0.969 128 N HN 0.443 nan 8.380 nan 0.000 0.450 129 I N 0.518 121.083 120.570 -0.008 0.000 2.876 129 I HA -0.065 4.104 4.170 -0.000 0.000 0.264 129 I C 0.692 176.772 176.117 -0.062 0.000 1.204 129 I CA 0.098 61.382 61.300 -0.027 0.000 1.485 129 I CB 0.086 38.074 38.000 -0.020 0.000 1.103 129 I HN 0.016 nan 8.210 nan 0.000 0.446 130 L N 0.728 121.888 121.223 -0.105 0.000 2.444 130 L HA 0.041 4.380 4.340 -0.000 0.000 0.251 130 L C 0.905 177.700 176.870 -0.125 0.000 1.247 130 L CA 0.733 55.490 54.840 -0.139 0.000 0.825 130 L CB 0.021 41.949 42.059 -0.218 0.000 1.129 130 L HN 0.222 nan 8.230 nan 0.000 0.527 131 T N -2.991 111.496 114.554 -0.112 0.000 2.932 131 T HA 0.469 4.818 4.350 -0.000 0.000 0.289 131 T C -2.103 172.542 174.700 -0.090 0.000 1.039 131 T CA -1.823 60.227 62.100 -0.084 0.000 1.024 131 T CB 1.556 70.390 68.868 -0.057 0.000 1.090 131 T HN 0.339 nan 8.240 nan 0.000 0.496 132 P HA -0.197 nan 4.420 nan 0.000 0.217 132 P C 1.611 178.891 177.300 -0.032 0.000 1.151 132 P CA 1.271 64.344 63.100 -0.045 0.000 0.849 132 P CB 0.082 31.767 31.700 -0.024 0.000 0.787 133 E N -0.267 119.915 120.200 -0.030 0.000 2.274 133 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 133 E C 1.704 178.291 176.600 -0.021 0.000 0.996 133 E CA 1.089 57.477 56.400 -0.019 0.000 0.840 133 E CB -0.684 29.005 29.700 -0.018 0.000 0.772 133 E HN 0.395 nan 8.360 nan 0.000 0.491 134 Q N 0.784 120.560 119.800 -0.040 0.000 2.134 134 Q HA 0.071 4.411 4.340 -0.000 0.000 0.195 134 Q C 2.148 178.135 176.000 -0.022 0.000 0.958 134 Q CA 0.606 56.382 55.803 -0.044 0.000 0.840 134 Q CB 0.132 28.826 28.738 -0.073 0.000 0.918 134 Q HN 0.162 nan 8.270 nan 0.000 0.467 135 K N 1.214 121.569 120.400 -0.075 0.000 2.113 135 K HA -0.230 4.089 4.320 -0.000 0.000 0.208 135 K C 2.011 178.652 176.600 0.069 0.000 1.047 135 K CA 1.263 57.502 56.287 -0.081 0.000 0.928 135 K CB -0.126 32.207 32.500 -0.278 0.000 0.716 135 K HN 0.060 nan 8.250 nan 0.000 0.446 136 K N 1.401 121.824 120.400 0.039 0.000 2.000 136 K HA -0.288 4.031 4.320 -0.000 0.000 0.218 136 K C 2.329 178.972 176.600 0.072 0.000 1.053 136 K CA 1.953 58.273 56.287 0.054 0.000 0.946 136 K CB -0.096 32.421 32.500 0.029 0.000 0.723 136 K HN 0.133 nan 8.250 nan 0.000 0.446 137 Q N -0.434 119.404 119.800 0.064 0.000 2.124 137 Q HA -0.187 4.152 4.340 -0.000 0.000 0.202 137 Q C 2.008 178.082 176.000 0.122 0.000 0.977 137 Q CA 1.612 57.455 55.803 0.066 0.000 0.850 137 Q CB -0.131 28.628 28.738 0.036 0.000 0.901 137 Q HN 0.463 nan 8.270 nan 0.000 0.429 138 F N 0.834 120.746 119.950 -0.063 0.000 2.075 138 F HA -0.286 4.241 4.527 -0.001 0.000 0.297 138 F C 2.008 177.715 175.800 -0.156 0.000 1.113 138 F CA 0.897 58.822 58.000 -0.125 0.000 1.218 138 F CB -0.079 38.870 39.000 -0.084 0.000 0.984 138 F HN 0.178 nan 8.300 nan 0.000 0.472 139 N N 1.096 119.777 118.700 -0.032 0.000 2.069 139 N HA -0.270 4.470 4.740 -0.000 0.000 0.196 139 N C 1.768 177.272 175.510 -0.010 0.000 1.024 139 N CA 1.785 54.808 53.050 -0.046 0.000 0.869 139 N CB -0.778 37.760 38.487 0.085 0.000 1.035 139 N HN 0.421 nan 8.380 nan 0.000 0.434 140 A N 0.768 123.601 122.820 0.022 0.000 2.066 140 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 140 A C 2.063 179.672 177.584 0.041 0.000 1.157 140 A CA 0.906 52.967 52.037 0.041 0.000 0.670 140 A CB -0.301 18.723 19.000 0.040 0.000 0.804 140 A HN 0.238 nan 8.150 nan 0.000 0.453 141 N N -0.759 117.947 118.700 0.010 0.000 2.354 141 N HA 0.009 4.749 4.740 -0.000 0.000 0.179 141 N C 1.315 176.866 175.510 0.068 0.000 1.021 141 N CA 0.605 53.670 53.050 0.025 0.000 0.887 141 N CB -0.370 38.136 38.487 0.031 0.000 0.974 141 N HN 0.598 nan 8.380 nan 0.000 0.437 142 F N 1.339 121.281 119.950 -0.013 0.000 2.236 142 F HA -0.143 4.385 4.527 0.002 0.000 0.302 142 F C 1.317 177.102 175.800 -0.025 0.000 1.073 142 F CA 0.368 58.340 58.000 -0.047 0.000 1.336 142 F CB 0.216 39.139 39.000 -0.129 0.000 1.040 142 F HN -0.005 nan 8.300 nan 0.000 0.507 143 E N 0.000 120.305 120.200 0.175 0.000 2.725 143 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 143 E CA 0.000 56.457 56.400 0.095 0.000 0.976 143 E CB 0.000 29.741 29.700 0.068 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440