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 2qox_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.562 176.300 0.436 0.000 1.140 1 M CA 0.000 55.403 55.300 0.172 0.000 0.988 1 M CB 0.000 32.654 32.600 0.091 0.000 1.302 2 Y N 0.622 120.928 120.300 0.010 0.000 2.509 2 Y HA 0.869 5.419 4.550 -0.000 0.000 0.341 2 Y C 0.138 176.049 175.900 0.018 0.000 1.038 2 Y CA -1.832 56.280 58.100 0.021 0.000 1.089 2 Y CB 2.295 40.774 38.460 0.032 0.000 1.241 2 Y HN 0.721 nan 8.280 nan 0.000 0.468 3 A N 1.501 124.413 122.820 0.152 0.000 2.771 3 A HA 0.495 4.815 4.320 -0.000 0.000 0.301 3 A C -1.455 176.222 177.584 0.154 0.000 1.194 3 A CA -0.651 51.442 52.037 0.094 0.000 0.837 3 A CB -0.413 18.562 19.000 -0.041 0.000 1.438 3 A HN 0.650 nan 8.150 nan 0.000 0.436 4 V N 1.134 121.166 119.914 0.197 0.000 2.276 4 V HA 0.665 4.785 4.120 -0.000 0.000 0.249 4 V C -0.110 176.163 176.094 0.298 0.000 1.160 4 V CA -0.406 62.034 62.300 0.235 0.000 1.042 4 V CB -1.501 30.414 31.823 0.154 0.000 1.224 4 V HN 0.931 nan 8.190 nan 0.000 0.496 5 F N 2.011 121.966 119.950 0.009 0.000 2.509 5 F HA 0.837 5.364 4.527 -0.000 0.000 0.334 5 F C -0.148 175.581 175.800 -0.118 0.000 1.060 5 F CA -2.710 55.245 58.000 -0.075 0.000 0.997 5 F CB 1.495 40.432 39.000 -0.105 0.000 1.271 5 F HN 0.336 nan 8.300 nan 0.000 0.488 6 Q N 2.059 121.581 119.800 -0.464 0.000 2.406 6 Q HA 0.333 4.673 4.340 -0.000 0.000 0.242 6 Q C 0.147 175.614 176.000 -0.888 0.000 1.036 6 Q CA -0.253 55.222 55.803 -0.547 0.000 0.904 6 Q CB 0.641 29.194 28.738 -0.307 0.000 1.244 6 Q HN 0.935 nan 8.270 nan 0.000 0.478 7 S N 2.241 117.385 115.700 -0.928 0.000 2.071 7 S HA 0.249 4.719 4.470 -0.000 0.000 0.187 7 S C 1.386 175.747 174.600 -0.398 0.000 1.376 7 S CA 0.100 57.825 58.200 -0.791 0.000 1.398 7 S CB -0.919 62.023 63.200 -0.430 0.000 0.641 7 S HN 0.647 nan 8.310 nan 0.000 0.392 8 G N 0.249 108.929 108.800 -0.200 0.000 2.484 8 G HA2 0.290 4.250 3.960 -0.000 0.000 0.215 8 G HA3 0.290 4.250 3.960 -0.000 0.000 0.215 8 G C 1.018 175.858 174.900 -0.100 0.000 1.219 8 G CA 0.671 45.708 45.100 -0.105 0.000 0.791 8 G HN 1.210 nan 8.290 nan 0.000 0.550 9 G N -1.265 107.485 108.800 -0.084 0.000 4.213 9 G HA2 0.491 4.451 3.960 -0.000 0.000 0.274 9 G HA3 0.491 4.451 3.960 -0.000 0.000 0.274 9 G C 0.084 174.924 174.900 -0.099 0.000 1.033 9 G CA -0.192 44.861 45.100 -0.077 0.000 0.822 9 G HN 0.374 nan 8.290 nan 0.000 0.432 10 K N -0.129 120.194 120.400 -0.128 0.000 2.349 10 K HA 0.788 5.108 4.320 -0.000 0.000 0.243 10 K C -0.621 175.791 176.600 -0.314 0.000 1.058 10 K CA -0.530 55.630 56.287 -0.211 0.000 0.871 10 K CB 1.378 33.731 32.500 -0.245 0.000 1.337 10 K HN 0.076 nan 8.250 nan 0.000 0.469 11 Q N 0.111 119.624 119.800 -0.478 0.000 2.372 11 Q HA 0.513 4.853 4.340 -0.000 0.000 0.273 11 Q C -1.473 174.222 176.000 -0.508 0.000 1.078 11 Q CA -0.864 54.733 55.803 -0.343 0.000 0.806 11 Q CB 2.172 30.813 28.738 -0.162 0.000 1.332 11 Q HN 0.521 nan 8.270 nan 0.000 0.435 12 H N -0.465 118.622 119.070 0.027 0.000 2.895 12 H HA 0.392 4.948 4.556 -0.000 0.000 0.373 12 H C -1.249 174.157 175.328 0.131 0.000 1.174 12 H CA -0.989 55.115 56.048 0.094 0.000 1.144 12 H CB 1.419 31.264 29.762 0.139 0.000 1.793 12 H HN 0.353 nan 8.280 nan 0.000 0.551 13 R N 2.343 122.930 120.500 0.145 0.000 2.593 13 R HA 0.434 4.774 4.340 -0.000 0.000 0.282 13 R C -1.044 175.253 176.300 -0.005 0.000 1.300 13 R CA -0.276 55.827 56.100 0.004 0.000 1.221 13 R CB -0.109 30.102 30.300 -0.148 0.000 1.157 13 R HN 0.429 nan 8.270 nan 0.000 0.555 14 V N 2.660 122.591 119.914 0.029 0.000 3.096 14 V HA 0.664 4.784 4.120 -0.000 0.000 0.319 14 V C -0.777 175.298 176.094 -0.031 0.000 1.103 14 V CA -0.317 61.974 62.300 -0.015 0.000 1.016 14 V CB 2.324 34.115 31.823 -0.053 0.000 1.090 14 V HN 0.864 nan 8.190 nan 0.000 0.449 15 S N 2.203 117.890 115.700 -0.021 0.000 2.569 15 S HA 0.485 4.955 4.470 -0.000 0.000 0.280 15 S C -0.660 173.933 174.600 -0.013 0.000 1.111 15 S CA -0.635 57.572 58.200 0.010 0.000 0.887 15 S CB 1.625 64.858 63.200 0.055 0.000 1.095 15 S HN 0.981 nan 8.310 nan 0.000 0.476 16 E N 1.193 121.387 120.200 -0.010 0.000 2.175 16 E HA 0.393 4.743 4.350 -0.000 0.000 0.247 16 E C 0.976 177.573 176.600 -0.005 0.000 1.259 16 E CA 0.211 56.601 56.400 -0.017 0.000 0.969 16 E CB -0.900 28.793 29.700 -0.011 0.000 1.051 16 E HN 1.153 nan 8.360 nan 0.000 0.448 17 G N 3.643 112.439 108.800 -0.007 0.000 4.172 17 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.204 17 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.204 17 G C -0.292 174.610 174.900 0.004 0.000 1.256 17 G CA -0.251 44.850 45.100 0.002 0.000 0.886 17 G HN 0.544 nan 8.290 nan 0.000 0.344 18 Q N 2.331 122.133 119.800 0.004 0.000 2.359 18 Q HA 0.478 4.818 4.340 -0.000 0.000 0.249 18 Q C 0.109 176.113 176.000 0.008 0.000 1.181 18 Q CA 0.467 56.274 55.803 0.008 0.000 0.897 18 Q CB 0.350 29.093 28.738 0.007 0.000 1.424 18 Q HN 0.231 nan 8.270 nan 0.000 0.478 19 T N 2.562 117.126 114.554 0.017 0.000 2.867 19 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 19 T C -0.020 174.700 174.700 0.034 0.000 0.989 19 T CA -0.413 61.703 62.100 0.027 0.000 1.159 19 T CB 0.200 69.090 68.868 0.036 0.000 0.928 19 T HN 0.459 nan 8.240 nan 0.000 0.538 20 V N 5.428 125.364 119.914 0.036 0.000 3.158 20 V HA 0.739 4.859 4.120 -0.000 0.000 0.315 20 V C 0.055 176.182 176.094 0.055 0.000 1.148 20 V CA -1.381 60.936 62.300 0.028 0.000 1.042 20 V CB 2.074 33.882 31.823 -0.024 0.000 1.101 20 V HN 1.022 nan 8.190 nan 0.000 0.448 21 R N 1.369 121.898 120.500 0.049 0.000 2.854 21 R HA 0.968 5.308 4.340 -0.000 0.000 0.271 21 R C -1.341 174.990 176.300 0.053 0.000 0.996 21 R CA -0.809 55.369 56.100 0.131 0.000 0.961 21 R CB 1.915 32.383 30.300 0.281 0.000 1.182 21 R HN 0.734 nan 8.270 nan 0.000 0.479 22 L N -2.860 118.428 121.223 0.107 0.000 2.630 22 L HA 0.543 4.883 4.340 -0.000 0.000 0.258 22 L C -0.689 176.247 176.870 0.109 0.000 1.072 22 L CA -1.507 53.370 54.840 0.063 0.000 0.885 22 L CB 1.726 43.760 42.059 -0.042 0.000 1.502 22 L HN 0.407 nan 8.230 nan 0.000 0.406 23 E N 2.629 122.878 120.200 0.080 0.000 2.562 23 E HA -0.062 4.288 4.350 -0.000 0.000 0.241 23 E C -0.235 176.388 176.600 0.038 0.000 1.136 23 E CA 0.381 56.831 56.400 0.084 0.000 0.952 23 E CB 0.269 29.999 29.700 0.051 0.000 0.975 23 E HN 0.476 nan 8.360 nan 0.000 0.494 24 K N 4.721 125.146 120.400 0.042 0.000 2.327 24 K HA -0.189 4.131 4.320 -0.000 0.000 0.249 24 K C -0.676 175.839 176.600 -0.143 0.000 1.244 24 K CA 0.361 56.583 56.287 -0.108 0.000 1.253 24 K CB -0.054 32.384 32.500 -0.103 0.000 0.748 24 K HN 0.265 nan 8.250 nan 0.000 0.518 25 L N 3.598 124.748 121.223 -0.122 0.000 2.343 25 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 25 L C 0.519 177.347 176.870 -0.070 0.000 1.056 25 L CA -0.282 54.523 54.840 -0.059 0.000 0.804 25 L CB 1.168 43.248 42.059 0.035 0.000 1.203 25 L HN 0.612 nan 8.230 nan 0.000 0.440 26 D N 3.196 123.574 120.400 -0.037 0.000 2.382 26 D HA 0.301 4.941 4.640 -0.000 0.000 0.259 26 D C -0.556 175.782 176.300 0.062 0.000 1.224 26 D CA 0.398 54.404 54.000 0.010 0.000 0.894 26 D CB 0.407 41.194 40.800 -0.020 0.000 1.127 26 D HN 0.117 nan 8.370 nan 0.000 0.487 27 I N 1.664 122.317 120.570 0.139 0.000 2.763 27 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 27 I C -0.171 175.975 176.117 0.049 0.000 1.610 27 I CA -0.859 60.495 61.300 0.090 0.000 1.002 27 I CB 1.253 39.306 38.000 0.089 0.000 1.416 27 I HN 0.393 nan 8.210 nan 0.000 0.479 28 A N 3.554 126.360 122.820 -0.023 0.000 2.567 28 A HA 0.253 4.573 4.320 -0.000 0.000 0.236 28 A C 1.250 178.748 177.584 -0.143 0.000 1.088 28 A CA 0.998 52.981 52.037 -0.089 0.000 0.776 28 A CB -0.144 18.821 19.000 -0.059 0.000 1.033 28 A HN 0.834 nan 8.150 nan 0.000 0.513 29 T N 0.649 115.084 114.554 -0.199 0.000 2.867 29 T HA 0.074 4.424 4.350 -0.000 0.000 0.268 29 T C 1.153 175.802 174.700 -0.086 0.000 1.057 29 T CA 1.610 63.591 62.100 -0.199 0.000 1.136 29 T CB -0.089 68.676 68.868 -0.172 0.000 0.874 29 T HN 1.071 nan 8.240 nan 0.000 0.466 30 G N 1.419 110.181 108.800 -0.063 0.000 4.943 30 G HA2 0.524 4.484 3.960 -0.000 0.000 0.315 30 G HA3 0.524 4.484 3.960 -0.000 0.000 0.315 30 G C -0.645 174.237 174.900 -0.030 0.000 1.437 30 G CA -0.409 44.669 45.100 -0.036 0.000 1.027 30 G HN 0.274 nan 8.290 nan 0.000 0.567 31 E N 0.117 120.302 120.200 -0.024 0.000 2.336 31 E HA 0.544 4.894 4.350 -0.000 0.000 0.267 31 E C -0.707 175.878 176.600 -0.025 0.000 0.906 31 E CA -0.681 55.703 56.400 -0.025 0.000 0.781 31 E CB 2.215 31.899 29.700 -0.027 0.000 1.261 31 E HN 0.165 nan 8.360 nan 0.000 0.436 32 T N 0.863 115.393 114.554 -0.039 0.000 2.859 32 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 32 T C -0.440 174.203 174.700 -0.095 0.000 1.005 32 T CA -0.751 61.316 62.100 -0.055 0.000 1.025 32 T CB 1.112 69.948 68.868 -0.052 0.000 0.977 32 T HN 0.309 nan 8.240 nan 0.000 0.458 33 V N -0.137 119.688 119.914 -0.147 0.000 2.962 33 V HA 0.728 4.848 4.120 -0.000 0.000 0.313 33 V C -0.940 174.915 176.094 -0.398 0.000 1.099 33 V CA -1.136 60.992 62.300 -0.286 0.000 0.971 33 V CB 2.182 33.784 31.823 -0.368 0.000 1.028 33 V HN 0.868 nan 8.190 nan 0.000 0.430 34 E N 2.211 122.131 120.200 -0.467 0.000 2.199 34 E HA 0.643 4.993 4.350 -0.000 0.000 0.269 34 E C -1.971 174.333 176.600 -0.492 0.000 0.899 34 E CA -0.449 55.730 56.400 -0.370 0.000 0.772 34 E CB 2.658 32.254 29.700 -0.173 0.000 1.155 34 E HN 0.627 nan 8.360 nan 0.000 0.408 35 F N 0.699 120.658 119.950 0.014 0.000 2.499 35 F HA 0.371 4.898 4.527 -0.000 0.000 0.333 35 F C 0.481 176.282 175.800 0.002 0.000 1.138 35 F CA -0.717 57.310 58.000 0.044 0.000 0.945 35 F CB 1.875 41.003 39.000 0.214 0.000 1.181 35 F HN 0.603 nan 8.300 nan 0.000 0.435 36 A N 1.787 124.696 122.820 0.150 0.000 2.503 36 A HA 0.324 4.644 4.320 -0.000 0.000 0.263 36 A C 0.857 178.421 177.584 -0.033 0.000 1.258 36 A CA -0.113 51.967 52.037 0.073 0.000 0.936 36 A CB -0.342 18.699 19.000 0.068 0.000 1.070 36 A HN 0.606 nan 8.150 nan 0.000 0.522 37 E N -0.152 119.922 120.200 -0.211 0.000 2.416 37 E HA 0.109 4.459 4.350 -0.000 0.000 0.189 37 E C 0.273 176.700 176.600 -0.289 0.000 1.091 37 E CA -0.058 55.801 56.400 -0.902 0.000 0.889 37 E CB -0.035 29.078 29.700 -0.977 0.000 1.015 37 E HN 0.247 nan 8.360 nan 0.000 0.479 38 V N 2.126 122.076 119.914 0.060 0.000 2.450 38 V HA -0.006 4.114 4.120 -0.000 0.000 0.281 38 V C 0.646 176.902 176.094 0.269 0.000 1.019 38 V CA 0.049 62.460 62.300 0.185 0.000 1.062 38 V CB 0.056 31.969 31.823 0.151 0.000 0.979 38 V HN 0.400 nan 8.190 nan 0.000 0.477 39 L N 5.164 126.551 121.223 0.272 0.000 2.627 39 L HA 0.510 4.850 4.340 -0.000 0.000 0.232 39 L C 0.407 177.378 176.870 0.168 0.000 1.150 39 L CA 0.298 55.288 54.840 0.250 0.000 0.917 39 L CB -0.459 41.736 42.059 0.227 0.000 1.104 39 L HN 0.694 nan 8.230 nan 0.000 0.445 40 M N 2.023 121.721 119.600 0.164 0.000 2.447 40 M HA 0.367 4.847 4.480 -0.000 0.000 0.292 40 M C -2.269 174.123 176.300 0.154 0.000 1.083 40 M CA -0.483 54.902 55.300 0.143 0.000 0.907 40 M CB 2.289 34.977 32.600 0.148 0.000 1.829 40 M HN 0.024 nan 8.290 nan 0.000 0.518 41 I N 1.430 122.071 120.570 0.118 0.000 2.740 41 I HA 0.734 4.904 4.170 -0.000 0.000 0.303 41 I C 0.587 176.718 176.117 0.025 0.000 1.044 41 I CA -0.558 60.803 61.300 0.101 0.000 1.064 41 I CB 0.727 38.764 38.000 0.062 0.000 1.249 41 I HN 0.887 nan 8.210 nan 0.000 0.433 42 A N 5.047 127.843 122.820 -0.040 0.000 1.822 42 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 42 A C 1.086 178.536 177.584 -0.223 0.000 1.245 42 A CA 1.681 53.499 52.037 -0.365 0.000 0.608 42 A CB -0.989 17.741 19.000 -0.451 0.000 0.896 42 A HN 1.152 nan 8.150 nan 0.000 0.457 43 N N -1.568 117.050 118.700 -0.137 0.000 1.352 43 N HA -0.248 4.492 4.740 -0.000 0.000 0.096 43 N C 1.087 176.536 175.510 -0.101 0.000 0.792 43 N CA 1.658 54.656 53.050 -0.087 0.000 0.831 43 N CB -1.477 36.981 38.487 -0.048 0.000 0.865 43 N HN 0.897 nan 8.380 nan 0.000 0.716 44 G N -0.158 108.603 108.800 -0.065 0.000 2.496 44 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 44 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 44 G C 0.220 175.082 174.900 -0.064 0.000 1.234 44 G CA 1.002 46.068 45.100 -0.058 0.000 0.807 44 G HN 0.707 nan 8.290 nan 0.000 0.543 45 E N 1.718 121.890 120.200 -0.048 0.000 2.129 45 E HA 0.225 4.575 4.350 -0.000 0.000 0.268 45 E C -0.333 176.245 176.600 -0.038 0.000 0.900 45 E CA -0.297 56.080 56.400 -0.039 0.000 0.755 45 E CB 1.150 30.837 29.700 -0.022 0.000 1.117 45 E HN 0.688 nan 8.360 nan 0.000 0.410 46 E N 0.588 120.760 120.200 -0.046 0.000 2.975 46 E HA -0.078 4.272 4.350 -0.000 0.000 0.269 46 E C 0.074 176.675 176.600 0.003 0.000 0.905 46 E CA 0.127 56.512 56.400 -0.025 0.000 0.967 46 E CB 0.237 29.937 29.700 0.000 0.000 0.925 46 E HN 0.060 nan 8.360 nan 0.000 0.507 47 V N 2.072 121.997 119.914 0.019 0.000 3.170 47 V HA -0.018 4.102 4.120 -0.000 0.000 0.354 47 V C -0.102 176.019 176.094 0.046 0.000 1.350 47 V CA -0.477 61.841 62.300 0.029 0.000 1.244 47 V CB -1.327 30.515 31.823 0.033 0.000 1.222 47 V HN 0.631 nan 8.190 nan 0.000 0.478 48 K N 1.480 121.910 120.400 0.049 0.000 2.365 48 K HA 0.028 4.348 4.320 -0.000 0.000 0.268 48 K C -0.258 176.368 176.600 0.043 0.000 1.173 48 K CA 0.355 56.676 56.287 0.057 0.000 1.204 48 K CB -0.937 31.594 32.500 0.053 0.000 0.832 48 K HN 0.451 nan 8.250 nan 0.000 0.481 49 I N 0.019 120.618 120.570 0.049 0.000 2.588 49 I HA 0.258 4.428 4.170 -0.000 0.000 0.283 49 I C 1.239 177.358 176.117 0.004 0.000 1.119 49 I CA -0.277 61.038 61.300 0.026 0.000 1.419 49 I CB 0.849 38.866 38.000 0.029 0.000 1.394 49 I HN 0.620 nan 8.210 nan 0.000 0.562 50 G N 4.597 113.392 108.800 -0.009 0.000 2.985 50 G HA2 0.406 4.366 3.960 -0.000 0.000 0.209 50 G HA3 0.406 4.366 3.960 -0.000 0.000 0.209 50 G C 0.317 175.192 174.900 -0.041 0.000 1.165 50 G CA 0.612 45.702 45.100 -0.017 0.000 0.776 50 G HN 0.836 nan 8.290 nan 0.000 0.541 51 V N -5.023 114.852 119.914 -0.066 0.000 3.130 51 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 51 V C -2.955 173.005 176.094 -0.224 0.000 1.158 51 V CA -3.223 59.004 62.300 -0.121 0.000 1.029 51 V CB 1.775 33.533 31.823 -0.108 0.000 1.057 51 V HN -0.165 nan 8.190 nan 0.000 0.436 52 P HA 0.017 nan 4.420 nan 0.000 0.243 52 P C -0.115 176.473 177.300 -1.187 0.000 1.107 52 P CA 0.768 63.323 63.100 -0.909 0.000 0.848 52 P CB -0.792 30.288 31.700 -1.034 0.000 0.771 53 F N 0.130 120.104 119.950 0.042 0.000 1.376 53 F HA -0.307 4.220 4.527 -0.000 0.000 0.066 53 F C 0.336 176.166 175.800 0.050 0.000 0.132 53 F CA -0.071 57.962 58.000 0.055 0.000 0.283 53 F CB -1.370 37.672 39.000 0.071 0.000 0.714 53 F HN 0.219 nan 8.300 nan 0.000 0.665 54 V N 3.187 123.294 119.914 0.323 0.000 2.435 54 V HA 0.267 4.387 4.120 -0.000 0.000 0.290 54 V C 0.760 176.979 176.094 0.208 0.000 1.030 54 V CA -0.029 62.382 62.300 0.185 0.000 0.881 54 V CB 1.043 32.950 31.823 0.139 0.000 0.983 54 V HN 0.914 nan 8.190 nan 0.000 0.445 55 D N 5.382 125.865 120.400 0.137 0.000 2.240 55 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 55 D C 1.098 177.469 176.300 0.119 0.000 1.018 55 D CA 1.521 55.597 54.000 0.128 0.000 0.887 55 D CB -0.913 39.931 40.800 0.074 0.000 1.087 55 D HN 0.698 nan 8.370 nan 0.000 0.464 56 G N -0.881 107.969 108.800 0.083 0.000 2.631 56 G HA2 0.388 4.348 3.960 -0.000 0.000 0.271 56 G HA3 0.388 4.348 3.960 -0.000 0.000 0.271 56 G C 0.533 175.475 174.900 0.071 0.000 1.302 56 G CA 0.597 45.736 45.100 0.066 0.000 1.002 56 G HN 0.896 nan 8.290 nan 0.000 0.519 57 G N -2.668 106.164 108.800 0.052 0.000 3.000 57 G HA2 0.243 4.202 3.960 -0.000 0.000 0.686 57 G HA3 0.243 4.202 3.960 -0.000 0.000 0.686 57 G C -0.399 174.533 174.900 0.053 0.000 1.114 57 G CA 0.005 45.134 45.100 0.047 0.000 0.902 57 G HN 1.568 nan 8.290 nan 0.000 0.564 58 V N 3.397 123.332 119.914 0.035 0.000 3.119 58 V HA 0.903 5.023 4.120 -0.000 0.000 0.309 58 V C -0.366 175.739 176.094 0.018 0.000 1.304 58 V CA -0.871 61.449 62.300 0.033 0.000 1.057 58 V CB 2.180 34.009 31.823 0.011 0.000 1.150 58 V HN 1.019 nan 8.190 nan 0.000 0.474 59 I N 2.491 123.067 120.570 0.010 0.000 2.560 59 I HA 0.357 4.527 4.170 -0.000 0.000 0.278 59 I C -0.441 175.643 176.117 -0.054 0.000 1.089 59 I CA -0.558 60.727 61.300 -0.024 0.000 1.086 59 I CB 1.519 39.489 38.000 -0.050 0.000 1.202 59 I HN 0.383 nan 8.210 nan 0.000 0.471 60 K N 4.095 124.458 120.400 -0.061 0.000 2.355 60 K HA 0.733 5.053 4.320 -0.000 0.000 0.270 60 K C -0.218 176.345 176.600 -0.061 0.000 1.003 60 K CA -0.070 56.173 56.287 -0.074 0.000 0.957 60 K CB 1.628 34.096 32.500 -0.053 0.000 0.939 60 K HN 0.730 nan 8.250 nan 0.000 0.482 61 A N 2.229 125.011 122.820 -0.062 0.000 2.565 61 A HA 0.294 4.614 4.320 -0.000 0.000 0.298 61 A C -1.286 176.288 177.584 -0.016 0.000 1.062 61 A CA -0.743 51.281 52.037 -0.022 0.000 0.723 61 A CB 1.207 20.225 19.000 0.029 0.000 1.282 61 A HN 0.609 nan 8.150 nan 0.000 0.400 62 E N 0.790 120.991 120.200 0.002 0.000 2.214 62 E HA 0.579 4.929 4.350 -0.000 0.000 0.274 62 E C -0.248 176.371 176.600 0.032 0.000 0.977 62 E CA -0.455 55.948 56.400 0.005 0.000 0.827 62 E CB 1.622 31.322 29.700 -0.000 0.000 1.130 62 E HN 1.232 nan 8.360 nan 0.000 0.394 63 V N 2.528 122.463 119.914 0.036 0.000 2.415 63 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 63 V C 0.329 176.451 176.094 0.047 0.000 1.042 63 V CA -0.711 61.627 62.300 0.064 0.000 1.000 63 V CB 0.776 32.651 31.823 0.085 0.000 1.015 63 V HN 0.512 nan 8.190 nan 0.000 0.478 64 V N 4.479 124.426 119.914 0.055 0.000 3.111 64 V HA 0.584 4.704 4.120 -0.000 0.000 0.381 64 V C 1.087 177.204 176.094 0.038 0.000 1.387 64 V CA 0.398 62.724 62.300 0.043 0.000 1.550 64 V CB -1.786 30.069 31.823 0.054 0.000 1.305 64 V HN 1.854 nan 8.190 nan 0.000 0.494 65 A N 0.140 122.979 122.820 0.031 0.000 2.435 65 A HA -0.119 4.201 4.320 -0.000 0.000 0.686 65 A C 0.211 177.831 177.584 0.061 0.000 0.138 65 A CA -0.198 51.849 52.037 0.015 0.000 0.024 65 A CB -0.993 18.007 19.000 0.001 0.000 3.974 65 A HN 0.663 nan 8.150 nan 0.000 0.548 66 H N 0.274 119.280 119.070 -0.106 0.000 2.307 66 H HA 0.686 5.242 4.556 -0.000 0.000 0.349 66 H C 1.170 176.305 175.328 -0.321 0.000 1.754 66 H CA 0.331 56.278 56.048 -0.170 0.000 1.431 66 H CB 0.377 30.136 29.762 -0.006 0.000 1.666 66 H HN 1.950 nan 8.280 nan 0.000 0.582 67 G N -0.954 107.681 108.800 -0.275 0.000 2.355 67 G HA2 0.378 4.338 3.960 -0.000 0.000 0.296 67 G HA3 0.378 4.338 3.960 -0.000 0.000 0.296 67 G C -1.465 173.312 174.900 -0.205 0.000 1.507 67 G CA -0.969 43.901 45.100 -0.383 0.000 0.823 67 G HN 0.399 nan 8.290 nan 0.000 0.569 68 R N 0.216 120.710 120.500 -0.009 0.000 2.439 68 R HA 0.552 4.892 4.340 -0.000 0.000 0.310 68 R C 0.817 177.155 176.300 0.063 0.000 0.955 68 R CA -0.299 55.699 56.100 -0.170 0.000 0.853 68 R CB 1.824 31.748 30.300 -0.626 0.000 1.171 68 R HN 0.877 nan 8.270 nan 0.000 0.449 69 G N 2.164 110.994 108.800 0.050 0.000 2.794 69 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.249 69 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.249 69 G C 0.361 175.178 174.900 -0.137 0.000 1.236 69 G CA -0.286 44.732 45.100 -0.138 0.000 0.880 69 G HN 0.582 nan 8.290 nan 0.000 0.586 70 E N -0.240 119.880 120.200 -0.133 0.000 3.368 70 E HA 0.295 4.645 4.350 -0.000 0.000 0.320 70 E C 0.403 176.943 176.600 -0.101 0.000 1.507 70 E CA -0.389 55.950 56.400 -0.101 0.000 1.600 70 E CB 0.062 29.712 29.700 -0.083 0.000 1.117 70 E HN 0.460 nan 8.360 nan 0.000 0.726 71 K N -0.666 119.691 120.400 -0.071 0.000 2.098 71 K HA 0.513 4.833 4.320 -0.000 0.000 0.258 71 K C -1.178 175.407 176.600 -0.025 0.000 0.973 71 K CA -0.613 55.641 56.287 -0.055 0.000 0.898 71 K CB 1.287 33.762 32.500 -0.041 0.000 1.057 71 K HN 0.528 nan 8.250 nan 0.000 0.447 72 V N 1.096 121.012 119.914 0.004 0.000 2.568 72 V HA 0.410 4.530 4.120 -0.000 0.000 0.276 72 V C -0.913 175.209 176.094 0.047 0.000 1.002 72 V CA -1.160 61.162 62.300 0.036 0.000 0.879 72 V CB 0.898 32.772 31.823 0.084 0.000 1.040 72 V HN 0.637 nan 8.190 nan 0.000 0.457 73 K N 4.455 124.868 120.400 0.022 0.000 2.401 73 K HA 0.539 4.859 4.320 -0.000 0.000 0.278 73 K C -0.527 176.084 176.600 0.018 0.000 1.018 73 K CA 0.076 56.374 56.287 0.018 0.000 0.981 73 K CB 1.866 34.369 32.500 0.004 0.000 0.933 73 K HN 0.733 nan 8.250 nan 0.000 0.477 74 I N 2.793 123.374 120.570 0.019 0.000 2.406 74 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 74 I C -0.270 175.846 176.117 -0.002 0.000 0.999 74 I CA -1.074 60.231 61.300 0.009 0.000 1.124 74 I CB 1.836 39.843 38.000 0.011 0.000 1.289 74 I HN 0.158 nan 8.210 nan 0.000 0.441 75 V N 5.558 125.467 119.914 -0.008 0.000 2.919 75 V HA 0.571 4.691 4.120 -0.000 0.000 0.316 75 V C -0.400 175.674 176.094 -0.033 0.000 1.077 75 V CA -0.899 61.392 62.300 -0.014 0.000 0.977 75 V CB 2.257 34.078 31.823 -0.004 0.000 1.039 75 V HN 0.634 nan 8.190 nan 0.000 0.441 76 K N 2.080 122.438 120.400 -0.069 0.000 2.729 76 K HA 0.448 4.768 4.320 -0.000 0.000 0.269 76 K C -1.764 174.712 176.600 -0.207 0.000 1.065 76 K CA -0.131 56.056 56.287 -0.167 0.000 1.000 76 K CB 1.704 34.006 32.500 -0.329 0.000 1.283 76 K HN 0.562 nan 8.250 nan 0.000 0.491 77 F N 1.420 121.249 119.950 -0.203 0.000 2.538 77 F HA 0.548 5.075 4.527 -0.000 0.000 0.325 77 F C -0.169 175.596 175.800 -0.058 0.000 1.066 77 F CA -0.685 57.230 58.000 -0.141 0.000 0.946 77 F CB 1.573 40.529 39.000 -0.073 0.000 1.199 77 F HN 0.325 nan 8.300 nan 0.000 0.473 78 R N 4.707 124.938 120.500 -0.449 0.000 2.754 78 R HA 0.215 4.555 4.340 -0.000 0.000 0.255 78 R C -0.783 175.369 176.300 -0.247 0.000 1.723 78 R CA -0.700 55.316 56.100 -0.140 0.000 1.596 78 R CB 0.370 30.705 30.300 0.059 0.000 1.424 78 R HN 0.814 nan 8.270 nan 0.000 0.662 79 R N 2.075 122.551 120.500 -0.041 0.000 2.545 79 R HA -0.152 4.188 4.340 -0.000 0.000 0.269 79 R C -0.315 175.983 176.300 -0.003 0.000 0.970 79 R CA 0.922 57.085 56.100 0.106 0.000 1.096 79 R CB 0.161 30.620 30.300 0.266 0.000 0.889 79 R HN 0.670 nan 8.270 nan 0.000 0.422 80 R N -1.114 119.385 120.500 -0.001 0.000 3.922 80 R HA -0.171 4.169 4.340 -0.000 0.000 0.447 80 R C -0.360 175.888 176.300 -0.086 0.000 1.035 80 R CA 2.115 58.196 56.100 -0.031 0.000 1.289 80 R CB -0.921 29.375 30.300 -0.007 0.000 1.906 80 R HN 0.713 nan 8.270 nan 0.000 0.540 81 K N -1.304 119.019 120.400 -0.127 0.000 2.158 81 K HA 0.399 4.719 4.320 -0.000 0.000 0.243 81 K C 0.730 177.217 176.600 -0.188 0.000 1.079 81 K CA -0.723 55.487 56.287 -0.129 0.000 0.920 81 K CB 0.063 32.530 32.500 -0.055 0.000 1.400 81 K HN -0.099 nan 8.250 nan 0.000 0.561 82 H N -0.392 118.638 119.070 -0.068 0.000 2.406 82 H HA 0.108 4.664 4.556 -0.000 0.000 0.304 82 H C -0.176 175.114 175.328 -0.063 0.000 1.042 82 H CA 0.084 56.096 56.048 -0.061 0.000 1.360 82 H CB 0.072 29.826 29.762 -0.014 0.000 1.448 82 H HN 0.495 nan 8.280 nan 0.000 0.553 83 Y N 2.931 123.211 120.300 -0.034 0.000 2.646 83 Y HA -0.250 4.300 4.550 -0.000 0.000 0.409 83 Y C 0.503 176.301 175.900 -0.170 0.000 1.256 83 Y CA 0.246 58.291 58.100 -0.091 0.000 1.671 83 Y CB -0.047 38.355 38.460 -0.096 0.000 1.140 83 Y HN 0.135 nan 8.280 nan 0.000 0.482 84 R N 6.527 126.930 120.500 -0.161 0.000 2.539 84 R HA 0.358 4.698 4.340 -0.000 0.000 0.295 84 R C -1.761 174.450 176.300 -0.148 0.000 1.138 84 R CA -0.771 55.209 56.100 -0.200 0.000 0.936 84 R CB 0.942 31.221 30.300 -0.035 0.000 1.182 84 R HN 0.545 nan 8.270 nan 0.000 0.459 85 K N 3.099 123.361 120.400 -0.229 0.000 2.316 85 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 85 K C -0.861 175.706 176.600 -0.055 0.000 0.934 85 K CA -0.820 55.396 56.287 -0.118 0.000 0.802 85 K CB 2.539 34.956 32.500 -0.139 0.000 1.171 85 K HN 0.533 nan 8.250 nan 0.000 0.426 86 Q N 2.357 122.148 119.800 -0.015 0.000 3.244 86 Q HA 0.122 4.462 4.340 -0.000 0.000 0.249 86 Q C -1.094 174.912 176.000 0.010 0.000 0.951 86 Q CA -0.308 55.495 55.803 0.000 0.000 0.740 86 Q CB 1.864 30.607 28.738 0.009 0.000 1.334 86 Q HN 0.411 nan 8.270 nan 0.000 0.448 87 Q N 0.618 120.426 119.800 0.013 0.000 2.230 87 Q HA 0.602 4.942 4.340 -0.000 0.000 0.248 87 Q C -0.482 175.542 176.000 0.039 0.000 0.915 87 Q CA -0.359 55.461 55.803 0.029 0.000 0.900 87 Q CB 1.190 29.948 28.738 0.032 0.000 1.229 87 Q HN 0.595 nan 8.270 nan 0.000 0.439 88 G N 1.331 110.162 108.800 0.052 0.000 2.454 88 G HA2 0.462 4.422 3.960 -0.000 0.000 0.329 88 G HA3 0.462 4.422 3.960 -0.000 0.000 0.329 88 G C -1.724 173.250 174.900 0.124 0.000 1.177 88 G CA -0.199 44.940 45.100 0.064 0.000 0.951 88 G HN 0.736 nan 8.290 nan 0.000 0.485 89 H N -0.709 118.358 119.070 -0.005 0.000 2.985 89 H HA 0.674 5.230 4.556 -0.000 0.000 0.360 89 H C 0.552 175.865 175.328 -0.024 0.000 1.221 89 H CA -0.893 55.153 56.048 -0.004 0.000 1.121 89 H CB 2.336 32.101 29.762 0.005 0.000 1.854 89 H HN 0.479 nan 8.280 nan 0.000 0.551 90 R N 0.897 120.946 120.500 -0.751 0.000 2.650 90 R HA 0.202 4.542 4.340 -0.000 0.000 0.212 90 R C -0.739 175.217 176.300 -0.573 0.000 0.904 90 R CA 0.441 56.240 56.100 -0.502 0.000 1.021 90 R CB 0.440 30.529 30.300 -0.351 0.000 1.519 90 R HN 0.657 nan 8.270 nan 0.000 0.639 91 Q N -1.461 117.821 119.800 -0.863 0.000 1.215 91 Q HA -0.217 4.123 4.340 -0.000 0.000 0.087 91 Q C -1.846 174.051 176.000 -0.173 0.000 1.197 91 Q CA 1.445 57.084 55.803 -0.274 0.000 0.193 91 Q CB -0.616 28.116 28.738 -0.010 0.000 5.285 91 Q HN 0.280 nan 8.270 nan 0.000 0.294 92 W N 2.063 123.406 121.300 0.072 0.000 2.820 92 W HA 0.804 5.464 4.660 -0.000 0.000 0.350 92 W C -0.415 176.239 176.519 0.224 0.000 1.116 92 W CA 0.072 57.483 57.345 0.109 0.000 1.146 92 W CB 1.502 30.978 29.460 0.027 0.000 1.433 92 W HN 0.645 nan 8.180 nan 0.000 0.561 93 F N 0.041 120.150 119.950 0.265 0.000 2.725 93 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 93 F C -0.923 174.926 175.800 0.081 0.000 1.121 93 F CA -0.913 57.159 58.000 0.120 0.000 0.978 93 F CB 0.577 39.617 39.000 0.066 0.000 1.274 93 F HN 0.285 nan 8.300 nan 0.000 0.440 94 T N -0.584 113.866 114.554 -0.174 0.000 2.910 94 T HA 0.762 5.112 4.350 -0.000 0.000 0.287 94 T C -1.572 173.108 174.700 -0.033 0.000 1.050 94 T CA -0.795 61.144 62.100 -0.268 0.000 1.011 94 T CB 2.485 71.217 68.868 -0.227 0.000 1.195 94 T HN 0.672 nan 8.240 nan 0.000 0.540 95 D N -0.230 120.178 120.400 0.014 0.000 2.523 95 D HA 0.652 5.292 4.640 -0.000 0.000 0.236 95 D C -0.674 175.685 176.300 0.098 0.000 1.094 95 D CA -0.431 53.627 54.000 0.096 0.000 0.942 95 D CB 2.454 43.319 40.800 0.109 0.000 1.447 95 D HN 0.738 nan 8.370 nan 0.000 0.479 96 V N -2.127 117.846 119.914 0.100 0.000 3.178 96 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 96 V C 0.094 176.226 176.094 0.063 0.000 1.262 96 V CA -0.876 61.479 62.300 0.091 0.000 1.030 96 V CB 2.594 34.501 31.823 0.140 0.000 1.074 96 V HN 0.613 nan 8.190 nan 0.000 0.438 97 K N 0.454 120.878 120.400 0.041 0.000 2.464 97 K HA 0.578 4.898 4.320 -0.000 0.000 0.206 97 K C -0.254 176.347 176.600 0.001 0.000 1.186 97 K CA 0.185 56.485 56.287 0.022 0.000 0.990 97 K CB 0.270 32.782 32.500 0.019 0.000 1.003 97 K HN 0.763 nan 8.250 nan 0.000 0.562 98 I N 0.228 120.795 120.570 -0.005 0.000 9.119 98 I HA -0.319 3.851 4.170 -0.000 0.000 0.126 98 I C -0.320 175.781 176.117 -0.026 0.000 1.866 98 I CA 1.396 62.676 61.300 -0.032 0.000 2.042 98 I CB -0.721 37.236 38.000 -0.071 0.000 3.955 98 I HN 0.370 nan 8.210 nan 0.000 0.171 99 T N -0.417 114.118 114.554 -0.033 0.000 4.864 99 T HA 0.425 4.775 4.350 -0.000 0.000 0.325 99 T C 0.209 174.893 174.700 -0.026 0.000 0.880 99 T CA -0.188 61.898 62.100 -0.024 0.000 0.689 99 T CB -0.491 68.366 68.868 -0.018 0.000 0.862 99 T HN 1.274 nan 8.240 nan 0.000 0.460 100 G N 1.817 110.597 108.800 -0.034 0.000 2.727 100 G HA2 0.573 4.533 3.960 -0.000 0.000 0.212 100 G HA3 0.573 4.533 3.960 -0.000 0.000 0.212 100 G C -0.286 174.601 174.900 -0.022 0.000 2.076 100 G CA -0.455 44.628 45.100 -0.029 0.000 0.744 100 G HN 0.632 nan 8.290 nan 0.000 0.775 101 I N 1.127 121.683 120.570 -0.023 0.000 7.863 101 I HA -0.160 4.010 4.170 -0.000 0.000 0.126 101 I C 0.099 176.218 176.117 0.003 0.000 1.842 101 I CA 0.508 61.802 61.300 -0.009 0.000 2.048 101 I CB -2.671 35.325 38.000 -0.007 0.000 3.719 101 I HN 0.646 nan 8.210 nan 0.000 0.172 102 S N 2.272 117.979 115.700 0.011 0.000 2.840 102 S HA 1.031 5.501 4.470 -0.000 0.000 0.307 102 S C -0.288 174.326 174.600 0.023 0.000 1.180 102 S CA -0.278 57.930 58.200 0.013 0.000 0.846 102 S CB 2.652 65.857 63.200 0.008 0.000 1.233 102 S HN 1.539 nan 8.310 nan 0.000 0.548 103 A N 0.000 122.833 122.820 0.021 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.053 52.037 0.027 0.000 0.836 103 A CB 0.000 19.013 19.000 0.022 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486