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 1bi4_1_B DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACWWAGIK QEFXXXXXXX XXXLIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNHK RKGGIGGYSA GERIVDIIAT DATA SEQUENCE DIQ 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.551 174.600 -0.082 0.000 1.055 57 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 57 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 58 P HA 0.171 nan 4.420 nan 0.000 0.234 58 P C 0.912 178.327 177.300 0.193 0.000 1.167 58 P CA 0.740 63.872 63.100 0.054 0.000 0.763 58 P CB -0.274 31.485 31.700 0.098 0.000 0.835 59 G N -0.570 108.313 108.800 0.139 0.000 3.453 59 G HA2 0.260 4.221 3.960 0.002 0.000 0.263 59 G HA3 0.260 4.221 3.960 0.002 0.000 0.263 59 G C 0.401 175.484 174.900 0.306 0.000 1.060 59 G CA -0.180 45.080 45.100 0.267 0.000 0.793 59 G HN 0.177 nan 8.290 nan 0.000 0.532 60 I N 0.486 121.122 120.570 0.109 0.000 2.396 60 I HA 0.469 4.640 4.170 0.002 0.000 0.292 60 I C -0.788 175.341 176.117 0.020 0.000 0.999 60 I CA -0.638 60.731 61.300 0.115 0.000 1.310 60 I CB 1.341 39.352 38.000 0.018 0.000 1.404 60 I HN 0.005 nan 8.210 nan 0.000 0.496 61 W N 3.902 125.219 121.300 0.028 0.000 3.032 61 W HA 0.464 5.124 4.660 0.001 0.000 0.335 61 W C -0.619 175.926 176.519 0.044 0.000 1.154 61 W CA -0.415 56.948 57.345 0.030 0.000 1.204 61 W CB 1.437 30.933 29.460 0.060 0.000 1.416 61 W HN 0.295 nan 8.180 nan 0.000 0.521 62 Q N 2.072 121.998 119.800 0.211 0.000 2.333 62 Q HA 0.581 4.922 4.340 0.002 0.000 0.268 62 Q C -1.309 174.755 176.000 0.108 0.000 1.007 62 Q CA -0.840 55.025 55.803 0.103 0.000 0.810 62 Q CB 1.634 30.372 28.738 0.000 0.000 1.264 62 Q HN 0.287 nan 8.270 nan 0.000 0.452 63 L N 2.344 123.571 121.223 0.006 0.000 2.330 63 L HA 0.645 4.986 4.340 0.002 0.000 0.271 63 L C -0.708 176.071 176.870 -0.152 0.000 1.013 63 L CA -0.208 54.637 54.840 0.009 0.000 0.816 63 L CB 1.927 44.018 42.059 0.053 0.000 1.287 63 L HN 0.573 nan 8.230 nan 0.000 0.435 64 D N -0.277 120.145 120.400 0.037 0.000 2.685 64 D HA 0.335 4.976 4.640 0.002 0.000 0.236 64 D C -1.731 174.664 176.300 0.158 0.000 1.233 64 D CA -0.257 53.806 54.000 0.106 0.000 0.760 64 D CB 1.521 42.330 40.800 0.015 0.000 1.410 64 D HN 0.463 nan 8.370 nan 0.000 0.439 65 C N 1.485 120.893 119.300 0.179 0.000 2.319 65 C HA 0.846 5.307 4.460 0.002 0.000 0.335 65 C C 0.264 175.164 174.990 -0.149 0.000 1.274 65 C CA -0.233 58.762 59.018 -0.038 0.000 1.806 65 C CB 0.820 28.506 27.740 -0.089 0.000 2.329 65 C HN 0.510 nan 8.230 nan 0.000 0.524 66 T N 2.654 117.048 114.554 -0.267 0.000 2.916 66 T HA 0.526 4.877 4.350 0.002 0.000 0.292 66 T C -1.047 173.387 174.700 -0.444 0.000 1.055 66 T CA -0.392 61.571 62.100 -0.228 0.000 1.009 66 T CB 0.702 69.528 68.868 -0.070 0.000 1.118 66 T HN 0.772 nan 8.240 nan 0.000 0.497 67 H N 2.329 121.399 119.070 -0.001 0.000 2.524 67 H HA 0.740 5.298 4.556 0.002 0.000 0.353 67 H C -1.138 174.189 175.328 -0.001 0.000 1.136 67 H CA -0.784 55.261 56.048 -0.004 0.000 1.193 67 H CB 2.183 31.944 29.762 -0.003 0.000 1.558 67 H HN 0.304 nan 8.280 nan 0.000 0.515 68 L N 1.479 122.761 121.223 0.097 0.000 2.526 68 L HA 0.125 4.466 4.340 0.002 0.000 0.263 68 L C -0.043 176.858 176.870 0.051 0.000 0.943 68 L CA -0.102 54.773 54.840 0.059 0.000 0.859 68 L CB 1.480 43.559 42.059 0.032 0.000 1.313 68 L HN 0.828 nan 8.230 nan 0.000 0.406 69 E N 3.255 123.481 120.200 0.043 0.000 2.440 69 E HA -0.257 4.094 4.350 0.002 0.000 0.246 69 E C 0.941 177.564 176.600 0.038 0.000 1.165 69 E CA 0.743 57.164 56.400 0.035 0.000 0.726 69 E CB -1.561 28.158 29.700 0.033 0.000 1.271 69 E HN 1.271 nan 8.360 nan 0.000 0.397 70 G N 0.057 108.885 108.800 0.048 0.000 2.179 70 G HA2 -0.374 3.587 3.960 0.002 0.000 0.257 70 G HA3 -0.374 3.587 3.960 0.002 0.000 0.257 70 G C 0.083 175.017 174.900 0.057 0.000 1.010 70 G CA 1.055 46.184 45.100 0.047 0.000 0.736 70 G HN 0.298 nan 8.290 nan 0.000 0.513 71 K N -0.976 119.462 120.400 0.063 0.000 2.340 71 K HA 0.691 5.012 4.320 0.002 0.000 0.244 71 K C 0.002 176.621 176.600 0.030 0.000 0.973 71 K CA -0.840 55.472 56.287 0.041 0.000 0.828 71 K CB 2.409 34.923 32.500 0.023 0.000 1.226 71 K HN 0.092 nan 8.250 nan 0.000 0.437 72 V N 3.218 123.121 119.914 -0.019 0.000 2.370 72 V HA 0.418 4.540 4.120 0.002 0.000 0.279 72 V C -0.154 175.854 176.094 -0.145 0.000 1.029 72 V CA -0.747 61.481 62.300 -0.120 0.000 0.870 72 V CB 0.833 32.590 31.823 -0.110 0.000 0.984 72 V HN 0.581 nan 8.190 nan 0.000 0.451 73 I N 5.619 126.072 120.570 -0.194 0.000 2.339 73 I HA 0.326 4.497 4.170 0.002 0.000 0.290 73 I C -0.590 175.405 176.117 -0.203 0.000 0.994 73 I CA -0.652 60.554 61.300 -0.157 0.000 1.191 73 I CB 1.736 39.671 38.000 -0.107 0.000 1.343 73 I HN 0.428 nan 8.210 nan 0.000 0.458 74 L N 9.293 130.361 121.223 -0.258 0.000 2.259 74 L HA 0.421 4.762 4.340 0.002 0.000 0.288 74 L C -0.407 176.263 176.870 -0.333 0.000 1.051 74 L CA -0.195 54.426 54.840 -0.365 0.000 0.824 74 L CB 0.953 42.608 42.059 -0.673 0.000 1.206 74 L HN 0.262 nan 8.230 nan 0.000 0.429 75 V N 4.426 124.264 119.914 -0.126 0.000 2.481 75 V HA 0.852 4.973 4.120 0.002 0.000 0.286 75 V C 0.356 176.528 176.094 0.129 0.000 1.042 75 V CA -0.424 61.874 62.300 -0.002 0.000 0.928 75 V CB 1.163 32.978 31.823 -0.013 0.000 0.986 75 V HN 0.916 nan 8.190 nan 0.000 0.462 76 A N 4.158 127.143 122.820 0.275 0.000 2.356 76 A HA 0.858 5.179 4.320 0.002 0.000 0.310 76 A C -1.030 176.778 177.584 0.373 0.000 1.075 76 A CA -0.526 51.773 52.037 0.437 0.000 0.746 76 A CB 1.702 21.095 19.000 0.656 0.000 1.221 76 A HN 0.685 nan 8.150 nan 0.000 0.443 77 V N 3.302 123.380 119.914 0.274 0.000 2.531 77 V HA 0.282 4.403 4.120 0.002 0.000 0.301 77 V C -0.015 175.882 176.094 -0.329 0.000 1.034 77 V CA -0.575 61.727 62.300 0.004 0.000 0.865 77 V CB 1.607 33.397 31.823 -0.055 0.000 0.995 77 V HN 0.963 nan 8.190 nan 0.000 0.424 78 H N 4.211 122.764 119.070 -0.861 0.000 3.004 78 H HA 0.177 4.735 4.556 0.003 0.000 0.267 78 H C 0.912 175.856 175.328 -0.640 0.000 1.165 78 H CA -0.144 55.069 56.048 -1.392 0.000 1.450 78 H CB 1.468 30.407 29.762 -1.371 0.000 1.488 78 H HN 0.552 nan 8.280 nan 0.000 0.478 79 V N 5.169 124.666 119.914 -0.695 0.000 2.317 79 V HA -0.373 3.748 4.120 0.002 0.000 0.251 79 V C 2.570 178.422 176.094 -0.403 0.000 1.065 79 V CA 2.235 64.273 62.300 -0.437 0.000 1.049 79 V CB -0.955 30.661 31.823 -0.345 0.000 0.651 79 V HN 0.854 nan 8.190 nan 0.000 0.450 80 A N 0.286 122.752 122.820 -0.590 0.000 1.873 80 A HA -0.172 4.149 4.320 0.002 0.000 0.215 80 A C 2.498 179.983 177.584 -0.164 0.000 1.186 80 A CA 2.316 54.148 52.037 -0.342 0.000 0.616 80 A CB -0.575 18.223 19.000 -0.336 0.000 0.823 80 A HN 0.696 nan 8.150 nan 0.000 0.442 81 S N -2.804 112.866 115.700 -0.050 0.000 2.441 81 S HA 0.396 4.867 4.470 0.002 0.000 0.224 81 S C 1.575 176.176 174.600 0.002 0.000 1.043 81 S CA 1.260 59.468 58.200 0.012 0.000 0.948 81 S CB 0.018 63.244 63.200 0.044 0.000 0.810 81 S HN 1.878 nan 8.310 nan 0.000 0.504 82 G N 0.110 108.908 108.800 -0.003 0.000 2.201 82 G HA2 -0.258 3.703 3.960 0.002 0.000 0.212 82 G HA3 -0.258 3.703 3.960 0.002 0.000 0.212 82 G C -0.049 174.954 174.900 0.170 0.000 0.994 82 G CA -0.006 45.120 45.100 0.044 0.000 0.644 82 G HN 0.745 nan 8.290 nan 0.000 0.508 83 Y N 2.502 122.783 120.300 -0.033 0.000 2.597 83 Y HA 0.481 5.031 4.550 0.001 0.000 0.336 83 Y C 0.734 176.618 175.900 -0.028 0.000 1.216 83 Y CA 0.418 58.504 58.100 -0.024 0.000 1.463 83 Y CB 0.288 38.617 38.460 -0.218 0.000 1.303 83 Y HN 0.687 nan 8.280 nan 0.000 0.576 84 I N 1.648 121.896 120.570 -0.537 0.000 3.145 84 I HA 0.676 4.847 4.170 0.002 0.000 0.313 84 I C -1.612 174.271 176.117 -0.391 0.000 1.122 84 I CA -1.105 60.003 61.300 -0.320 0.000 0.987 84 I CB 2.733 40.586 38.000 -0.246 0.000 1.236 84 I HN 0.572 nan 8.210 nan 0.000 0.453 85 E N 2.175 122.395 120.200 0.033 0.000 2.278 85 E HA 0.659 5.010 4.350 0.002 0.000 0.272 85 E C -1.425 175.326 176.600 0.251 0.000 0.890 85 E CA -0.916 55.585 56.400 0.168 0.000 0.770 85 E CB 2.330 32.233 29.700 0.338 0.000 1.212 85 E HN 0.873 nan 8.360 nan 0.000 0.415 86 A N 2.857 125.784 122.820 0.179 0.000 2.413 86 A HA 0.787 5.108 4.320 0.002 0.000 0.307 86 A C -0.866 176.799 177.584 0.134 0.000 1.087 86 A CA -0.549 51.558 52.037 0.118 0.000 0.750 86 A CB 1.976 20.994 19.000 0.030 0.000 1.296 86 A HN 0.632 nan 8.150 nan 0.000 0.423 87 E N 0.719 120.929 120.200 0.016 0.000 2.397 87 E HA 0.408 4.759 4.350 0.002 0.000 0.293 87 E C -1.822 174.741 176.600 -0.062 0.000 0.930 87 E CA -0.494 55.922 56.400 0.026 0.000 0.793 87 E CB 1.903 31.692 29.700 0.148 0.000 1.259 87 E HN 0.479 nan 8.360 nan 0.000 0.406 88 V N 5.595 125.498 119.914 -0.018 0.000 2.508 88 V HA 0.285 4.406 4.120 0.002 0.000 0.281 88 V C 0.442 176.519 176.094 -0.029 0.000 1.041 88 V CA 0.068 62.348 62.300 -0.035 0.000 1.016 88 V CB 0.205 32.024 31.823 -0.006 0.000 0.984 88 V HN 0.459 nan 8.190 nan 0.000 0.478 89 I N 3.944 124.481 120.570 -0.056 0.000 2.693 89 I HA 0.560 4.731 4.170 0.002 0.000 0.303 89 I C -1.421 174.677 176.117 -0.032 0.000 1.025 89 I CA -2.303 58.976 61.300 -0.036 0.000 1.086 89 I CB 1.689 39.650 38.000 -0.064 0.000 1.268 89 I HN 0.319 nan 8.210 nan 0.000 0.440 90 P HA -0.117 nan 4.420 nan 0.000 0.213 90 P C 0.361 177.645 177.300 -0.027 0.000 1.170 90 P CA 1.457 64.543 63.100 -0.024 0.000 0.902 90 P CB 0.095 31.779 31.700 -0.028 0.000 0.789 91 A N -0.903 121.896 122.820 -0.034 0.000 2.469 91 A HA 0.418 4.740 4.320 0.002 0.000 0.299 91 A C -0.543 177.007 177.584 -0.056 0.000 1.098 91 A CA -0.580 51.435 52.037 -0.036 0.000 0.737 91 A CB 1.146 20.125 19.000 -0.035 0.000 1.312 91 A HN -0.012 nan 8.150 nan 0.000 0.414 92 E N 1.231 121.399 120.200 -0.052 0.000 2.028 92 E HA 0.338 4.689 4.350 0.002 0.000 0.275 92 E C 0.003 176.540 176.600 -0.105 0.000 1.171 92 E CA 0.012 56.359 56.400 -0.088 0.000 1.186 92 E CB -0.098 29.579 29.700 -0.040 0.000 1.256 92 E HN 0.736 nan 8.360 nan 0.000 0.474 93 T N -2.571 111.917 114.554 -0.111 0.000 2.858 93 T HA 0.488 4.839 4.350 0.002 0.000 0.285 93 T C 1.189 175.818 174.700 -0.118 0.000 1.052 93 T CA -0.409 61.630 62.100 -0.101 0.000 1.009 93 T CB 1.351 70.181 68.868 -0.063 0.000 1.241 93 T HN 0.089 nan 8.240 nan 0.000 0.542 94 G N -0.132 108.617 108.800 -0.086 0.000 2.394 94 G HA2 -0.132 3.829 3.960 0.002 0.000 0.215 94 G HA3 -0.132 3.829 3.960 0.002 0.000 0.215 94 G C 1.416 176.302 174.900 -0.023 0.000 1.165 94 G CA 0.949 46.011 45.100 -0.063 0.000 0.784 94 G HN 0.958 nan 8.290 nan 0.000 0.535 95 Q N -0.031 119.756 119.800 -0.022 0.000 2.152 95 Q HA -0.165 4.176 4.340 0.002 0.000 0.206 95 Q C 1.913 177.931 176.000 0.031 0.000 0.985 95 Q CA 1.659 57.459 55.803 -0.006 0.000 0.863 95 Q CB -0.298 28.420 28.738 -0.033 0.000 0.904 95 Q HN 0.316 nan 8.270 nan 0.000 0.422 96 E N 0.607 120.817 120.200 0.016 0.000 2.112 96 E HA -0.044 4.307 4.350 0.002 0.000 0.190 96 E C 2.131 178.795 176.600 0.107 0.000 0.979 96 E CA 1.535 57.973 56.400 0.063 0.000 0.814 96 E CB -0.231 29.469 29.700 -0.001 0.000 0.762 96 E HN 0.473 nan 8.360 nan 0.000 0.460 97 T N 1.592 116.161 114.554 0.025 0.000 2.777 97 T HA -0.076 4.276 4.350 0.002 0.000 0.266 97 T C 1.953 176.762 174.700 0.181 0.000 1.040 97 T CA 1.358 63.493 62.100 0.058 0.000 1.141 97 T CB -0.227 68.591 68.868 -0.083 0.000 0.868 97 T HN 0.235 nan 8.240 nan 0.000 0.444 98 A N 1.388 124.284 122.820 0.128 0.000 1.837 98 A HA -0.179 4.142 4.320 0.002 0.000 0.216 98 A C 2.025 179.708 177.584 0.164 0.000 1.210 98 A CA 1.972 54.084 52.037 0.126 0.000 0.632 98 A CB -1.497 17.555 19.000 0.086 0.000 0.843 98 A HN 0.487 nan 8.150 nan 0.000 0.448 99 Y N -0.483 119.842 120.300 0.042 0.000 2.096 99 Y HA -0.334 4.218 4.550 0.002 0.000 0.276 99 Y C 2.080 178.025 175.900 0.075 0.000 1.209 99 Y CA 2.203 60.323 58.100 0.032 0.000 1.137 99 Y CB -0.826 37.651 38.460 0.030 0.000 0.956 99 Y HN 0.391 nan 8.280 nan 0.000 0.506 100 F N -0.757 119.180 119.950 -0.022 0.000 2.134 100 F HA -0.189 4.340 4.527 0.003 0.000 0.299 100 F C 2.064 177.808 175.800 -0.095 0.000 1.097 100 F CA 1.392 59.340 58.000 -0.086 0.000 1.264 100 F CB -0.679 38.328 39.000 0.012 0.000 1.001 100 F HN 0.118 nan 8.300 nan 0.000 0.479 101 L N 0.561 121.815 121.223 0.051 0.000 2.046 101 L HA -0.177 4.164 4.340 0.002 0.000 0.208 101 L C 2.166 178.939 176.870 -0.162 0.000 1.077 101 L CA 1.705 56.509 54.840 -0.060 0.000 0.747 101 L CB -1.142 40.967 42.059 0.083 0.000 0.896 101 L HN 0.250 nan 8.230 nan 0.000 0.432 102 L N -1.221 119.921 121.223 -0.135 0.000 2.201 102 L HA -0.212 4.129 4.340 0.002 0.000 0.212 102 L C 2.457 179.196 176.870 -0.219 0.000 1.105 102 L CA 1.027 55.784 54.840 -0.139 0.000 0.775 102 L CB -0.420 41.553 42.059 -0.144 0.000 0.913 102 L HN 0.249 nan 8.230 nan 0.000 0.440 103 K N -0.226 119.968 120.400 -0.344 0.000 2.076 103 K HA -0.141 4.180 4.320 0.002 0.000 0.204 103 K C 2.043 178.450 176.600 -0.321 0.000 1.051 103 K CA 0.958 57.037 56.287 -0.346 0.000 0.949 103 K CB -0.231 32.018 32.500 -0.419 0.000 0.726 103 K HN 0.094 nan 8.250 nan 0.000 0.443 104 L N 1.335 122.301 121.223 -0.428 0.000 2.017 104 L HA -0.096 4.246 4.340 0.002 0.000 0.208 104 L C 2.150 178.864 176.870 -0.260 0.000 1.073 104 L CA 1.792 56.407 54.840 -0.375 0.000 0.745 104 L CB -0.531 41.175 42.059 -0.587 0.000 0.894 104 L HN 0.097 nan 8.230 nan 0.000 0.432 105 A N -0.771 121.908 122.820 -0.236 0.000 2.216 105 A HA 0.068 4.389 4.320 0.002 0.000 0.214 105 A C 2.112 179.649 177.584 -0.078 0.000 1.160 105 A CA 1.063 53.020 52.037 -0.134 0.000 0.725 105 A CB -1.236 17.725 19.000 -0.064 0.000 0.784 105 A HN 0.572 nan 8.150 nan 0.000 0.472 106 G N -0.192 108.538 108.800 -0.117 0.000 2.838 106 G HA2 0.057 4.018 3.960 0.002 0.000 0.210 106 G HA3 0.057 4.018 3.960 0.002 0.000 0.210 106 G C 1.519 176.322 174.900 -0.163 0.000 1.153 106 G CA 0.540 45.581 45.100 -0.098 0.000 0.778 106 G HN 0.698 nan 8.290 nan 0.000 0.539 107 R N -1.949 118.395 120.500 -0.259 0.000 2.287 107 R HA 0.251 4.592 4.340 0.002 0.000 0.197 107 R C -0.003 175.952 176.300 -0.574 0.000 0.900 107 R CA -0.460 55.354 56.100 -0.476 0.000 1.052 107 R CB 0.235 30.133 30.300 -0.670 0.000 1.117 107 R HN 0.291 nan 8.270 nan 0.000 0.568 108 W N 2.574 123.799 121.300 -0.124 0.000 2.736 108 W HA 0.461 5.124 4.660 0.005 0.000 0.335 108 W C -2.324 174.155 176.519 -0.066 0.000 1.059 108 W CA -2.916 54.378 57.345 -0.084 0.000 1.226 108 W CB 1.492 30.907 29.460 -0.075 0.000 1.416 108 W HN -0.191 nan 8.180 nan 0.000 0.505 109 P HA 0.083 nan 4.420 nan 0.000 0.260 109 P C -0.440 176.972 177.300 0.187 0.000 1.651 109 P CA 0.178 63.376 63.100 0.164 0.000 1.139 109 P CB 0.110 31.898 31.700 0.147 0.000 1.756 110 V N 4.739 124.707 119.914 0.090 0.000 2.607 110 V HA 0.203 4.325 4.120 0.002 0.000 0.289 110 V C 1.285 177.426 176.094 0.078 0.000 1.053 110 V CA 0.098 62.429 62.300 0.053 0.000 0.996 110 V CB 1.567 33.287 31.823 -0.172 0.000 0.995 110 V HN 0.357 nan 8.190 nan 0.000 0.476 111 K N 1.295 121.767 120.400 0.119 0.000 2.485 111 K HA 0.263 4.584 4.320 0.002 0.000 0.200 111 K C 0.358 176.991 176.600 0.054 0.000 1.344 111 K CA 0.491 56.826 56.287 0.080 0.000 0.948 111 K CB 0.779 33.330 32.500 0.085 0.000 1.454 111 K HN 0.665 nan 8.250 nan 0.000 0.502 112 T N 1.171 115.768 114.554 0.072 0.000 2.876 112 T HA 0.524 4.875 4.350 0.002 0.000 0.289 112 T C -1.088 173.613 174.700 0.002 0.000 1.014 112 T CA -0.524 61.566 62.100 -0.017 0.000 0.986 112 T CB 2.737 71.578 68.868 -0.045 0.000 1.021 112 T HN -0.258 nan 8.240 nan 0.000 0.458 113 V N 3.831 123.658 119.914 -0.144 0.000 2.447 113 V HA 0.299 4.420 4.120 0.002 0.000 0.292 113 V C -0.798 175.116 176.094 -0.300 0.000 1.021 113 V CA -0.807 61.438 62.300 -0.092 0.000 0.850 113 V CB 1.277 33.068 31.823 -0.054 0.000 1.005 113 V HN 0.877 nan 8.190 nan 0.000 0.426 114 H N 3.798 122.795 119.070 -0.123 0.000 2.705 114 H HA 0.462 5.019 4.556 0.002 0.000 0.291 114 H C 0.368 175.513 175.328 -0.305 0.000 1.085 114 H CA 0.076 56.000 56.048 -0.207 0.000 1.357 114 H CB 1.521 31.205 29.762 -0.131 0.000 1.419 114 H HN 0.724 nan 8.280 nan 0.000 0.462 115 T N 0.190 114.510 114.554 -0.391 0.000 2.888 115 T HA 0.335 4.686 4.350 0.002 0.000 0.288 115 T C 0.154 174.665 174.700 -0.315 0.000 1.063 115 T CA -1.079 60.657 62.100 -0.607 0.000 1.010 115 T CB 2.141 70.323 68.868 -1.144 0.000 1.214 115 T HN 0.481 nan 8.240 nan 0.000 0.533 116 D N 0.251 120.520 120.400 -0.219 0.000 2.507 116 D HA 0.285 4.926 4.640 0.002 0.000 0.280 116 D C 0.344 176.819 176.300 0.291 0.000 1.219 116 D CA -0.795 53.247 54.000 0.071 0.000 1.085 116 D CB 0.021 40.875 40.800 0.090 0.000 1.134 116 D HN 0.407 nan 8.370 nan 0.000 0.583 117 N N -1.156 117.708 118.700 0.275 0.000 2.362 117 N HA 0.233 4.974 4.740 0.002 0.000 0.211 117 N C 0.283 175.942 175.510 0.247 0.000 1.170 117 N CA 0.002 53.212 53.050 0.267 0.000 0.828 117 N CB 0.040 38.603 38.487 0.127 0.000 1.034 117 N HN 0.534 nan 8.380 nan 0.000 0.475 118 G N -0.019 108.998 108.800 0.361 0.000 2.391 118 G HA2 -0.058 3.903 3.960 0.002 0.000 0.234 118 G HA3 -0.058 3.903 3.960 0.002 0.000 0.234 118 G C 1.099 176.096 174.900 0.162 0.000 1.284 118 G CA -0.047 45.217 45.100 0.274 0.000 0.873 118 G HN 0.234 nan 8.290 nan 0.000 0.549 119 S N 1.343 117.077 115.700 0.056 0.000 2.440 119 S HA -0.189 4.282 4.470 0.002 0.000 0.240 119 S C 2.022 176.603 174.600 -0.033 0.000 1.014 119 S CA 1.782 59.988 58.200 0.010 0.000 0.980 119 S CB -0.327 62.868 63.200 -0.008 0.000 0.775 119 S HN 0.797 nan 8.310 nan 0.000 0.499 120 N N -0.186 118.437 118.700 -0.130 0.000 2.409 120 N HA 0.004 4.745 4.740 0.002 0.000 0.174 120 N C 1.111 176.489 175.510 -0.220 0.000 1.037 120 N CA 0.580 53.482 53.050 -0.247 0.000 0.898 120 N CB -0.747 37.477 38.487 -0.438 0.000 1.010 120 N HN 0.493 nan 8.380 nan 0.000 0.445 121 F N 1.931 121.943 119.950 0.103 0.000 2.512 121 F HA 0.122 4.650 4.527 0.001 0.000 0.296 121 F C 2.237 178.210 175.800 0.288 0.000 1.110 121 F CA 0.992 59.090 58.000 0.164 0.000 1.446 121 F CB -0.400 38.706 39.000 0.177 0.000 1.092 121 F HN 0.136 nan 8.300 nan 0.000 0.554 122 T N -2.763 111.995 114.554 0.340 0.000 3.145 122 T HA 0.158 4.509 4.350 0.002 0.000 0.255 122 T C 0.729 175.449 174.700 0.032 0.000 1.039 122 T CA 0.013 62.199 62.100 0.144 0.000 0.928 122 T CB -0.827 68.013 68.868 -0.047 0.000 1.029 122 T HN 0.088 nan 8.240 nan 0.000 0.554 123 S N 1.338 117.062 115.700 0.041 0.000 2.603 123 S HA 0.240 4.711 4.470 0.002 0.000 0.268 123 S C 1.486 176.063 174.600 -0.038 0.000 1.317 123 S CA -0.023 58.171 58.200 -0.011 0.000 1.012 123 S CB 1.045 64.234 63.200 -0.018 0.000 0.926 123 S HN 0.427 nan 8.310 nan 0.000 0.539 124 T N -1.806 112.713 114.554 -0.059 0.000 3.023 124 T HA -0.075 4.277 4.350 0.002 0.000 0.266 124 T C 1.776 176.422 174.700 -0.091 0.000 1.093 124 T CA 1.268 63.305 62.100 -0.105 0.000 1.129 124 T CB -0.872 67.955 68.868 -0.068 0.000 0.899 124 T HN 0.738 nan 8.240 nan 0.000 0.491 125 T N 1.341 115.869 114.554 -0.043 0.000 2.746 125 T HA -0.081 4.270 4.350 0.002 0.000 0.267 125 T C 1.947 176.637 174.700 -0.017 0.000 1.039 125 T CA 1.330 63.418 62.100 -0.020 0.000 1.142 125 T CB -0.651 68.210 68.868 -0.010 0.000 0.866 125 T HN 0.261 nan 8.240 nan 0.000 0.444 126 V N 1.345 121.253 119.914 -0.010 0.000 2.453 126 V HA -0.034 4.087 4.120 0.002 0.000 0.247 126 V C 2.564 178.637 176.094 -0.035 0.000 1.048 126 V CA 1.994 64.306 62.300 0.021 0.000 1.049 126 V CB -0.602 31.268 31.823 0.078 0.000 0.672 126 V HN 0.517 nan 8.190 nan 0.000 0.457 127 K N 0.899 121.218 120.400 -0.136 0.000 2.026 127 K HA -0.155 4.166 4.320 0.002 0.000 0.208 127 K C 2.115 178.405 176.600 -0.517 0.000 1.048 127 K CA 1.642 57.703 56.287 -0.377 0.000 0.929 127 K CB -0.372 31.807 32.500 -0.536 0.000 0.713 127 K HN 0.402 nan 8.250 nan 0.000 0.439 128 A N 0.594 123.227 122.820 -0.310 0.000 2.067 128 A HA -0.021 4.300 4.320 0.002 0.000 0.219 128 A C 2.159 179.855 177.584 0.187 0.000 1.158 128 A CA 1.578 53.627 52.037 0.020 0.000 0.661 128 A CB -0.554 18.523 19.000 0.128 0.000 0.801 128 A HN 0.506 nan 8.150 nan 0.000 0.452 129 A N -1.187 121.688 122.820 0.092 0.000 1.898 129 A HA -0.063 4.258 4.320 0.002 0.000 0.214 129 A C 2.234 179.945 177.584 0.213 0.000 1.183 129 A CA 1.425 53.551 52.037 0.149 0.000 0.622 129 A CB -1.044 18.004 19.000 0.081 0.000 0.824 129 A HN 0.558 nan 8.150 nan 0.000 0.444 130 C N -2.385 116.989 119.300 0.123 0.000 2.446 130 C HA -0.110 4.351 4.460 0.002 0.000 0.277 130 C C 2.390 177.535 174.990 0.258 0.000 1.275 130 C CA 0.178 59.275 59.018 0.132 0.000 1.727 130 C CB -1.486 26.279 27.740 0.041 0.000 2.010 130 C HN 0.791 nan 8.230 nan 0.000 0.486 131 W N -0.103 121.274 121.300 0.128 0.000 2.317 131 W HA -0.164 4.497 4.660 0.001 0.000 0.318 131 W C 2.484 179.063 176.519 0.101 0.000 1.227 131 W CA 0.984 58.390 57.345 0.101 0.000 1.269 131 W CB -1.611 27.916 29.460 0.112 0.000 1.155 131 W HN 0.522 nan 8.180 nan 0.000 0.484 132 W N 0.498 121.963 121.300 0.275 0.000 2.335 132 W HA -0.175 4.485 4.660 0.000 0.000 0.311 132 W C 2.431 179.006 176.519 0.093 0.000 1.213 132 W CA 3.383 60.816 57.345 0.147 0.000 1.274 132 W CB -0.650 28.881 29.460 0.118 0.000 1.148 132 W HN -0.140 nan 8.180 nan 0.000 0.498 133 A N -0.188 122.850 122.820 0.364 0.000 2.208 133 A HA 0.322 4.643 4.320 0.002 0.000 0.209 133 A C 1.504 179.123 177.584 0.057 0.000 1.161 133 A CA 0.951 53.114 52.037 0.209 0.000 0.782 133 A CB -1.215 17.934 19.000 0.248 0.000 0.816 133 A HN 0.869 nan 8.150 nan 0.000 0.477 134 G N -0.358 108.481 108.800 0.064 0.000 2.324 134 G HA2 -0.209 3.752 3.960 0.002 0.000 0.292 134 G HA3 -0.209 3.752 3.960 0.002 0.000 0.292 134 G C -0.212 174.725 174.900 0.061 0.000 1.079 134 G CA 0.452 45.578 45.100 0.043 0.000 1.026 134 G HN 0.521 nan 8.290 nan 0.000 0.506 135 I N -0.554 120.070 120.570 0.090 0.000 2.465 135 I HA 0.417 4.588 4.170 0.002 0.000 0.291 135 I C 0.329 176.481 176.117 0.059 0.000 1.014 135 I CA -1.142 60.193 61.300 0.059 0.000 1.093 135 I CB 1.995 40.019 38.000 0.041 0.000 1.267 135 I HN 0.136 nan 8.210 nan 0.000 0.431 136 K N 5.024 125.440 120.400 0.026 0.000 2.249 136 K HA 0.264 4.585 4.320 0.002 0.000 0.280 136 K C -0.585 175.976 176.600 -0.066 0.000 1.033 136 K CA -0.188 56.106 56.287 0.012 0.000 0.946 136 K CB 0.840 33.340 32.500 -0.000 0.000 1.005 136 K HN 0.497 nan 8.250 nan 0.000 0.469 137 Q N 3.149 122.916 119.800 -0.056 0.000 2.372 137 Q HA 0.148 4.489 4.340 0.002 0.000 0.259 137 Q C -1.104 174.732 176.000 -0.272 0.000 0.993 137 Q CA -0.598 55.085 55.803 -0.199 0.000 0.854 137 Q CB 1.315 30.023 28.738 -0.049 0.000 1.231 137 Q HN 0.523 nan 8.270 nan 0.000 0.462 138 E N 3.416 123.317 120.200 -0.497 0.000 2.151 138 E HA 0.309 4.660 4.350 0.002 0.000 0.275 138 E C -0.787 175.533 176.600 -0.466 0.000 0.936 138 E CA -0.195 55.989 56.400 -0.362 0.000 0.777 138 E CB 1.112 30.519 29.700 -0.489 0.000 1.108 138 E HN 0.356 nan 8.360 nan 0.000 0.401 151 I N 1.219 121.751 120.570 -0.064 0.000 2.286 151 I HA -0.188 3.983 4.170 0.002 0.000 0.248 151 I C 2.208 178.300 176.117 -0.041 0.000 1.115 151 I CA 2.138 63.407 61.300 -0.051 0.000 1.392 151 I CB 0.106 38.084 38.000 -0.037 0.000 1.065 151 I HN 0.655 nan 8.210 nan 0.000 0.418 152 E N 0.674 120.853 120.200 -0.035 0.000 2.070 152 E HA -0.232 4.119 4.350 0.002 0.000 0.197 152 E C 2.113 178.699 176.600 -0.023 0.000 1.004 152 E CA 2.329 58.716 56.400 -0.021 0.000 0.805 152 E CB -0.331 29.358 29.700 -0.018 0.000 0.744 152 E HN 0.561 nan 8.360 nan 0.000 0.451 153 S N -0.367 115.315 115.700 -0.029 0.000 2.371 153 S HA -0.099 4.372 4.470 0.002 0.000 0.224 153 S C 1.781 176.359 174.600 -0.036 0.000 1.029 153 S CA 1.171 59.355 58.200 -0.026 0.000 0.978 153 S CB -0.224 62.962 63.200 -0.025 0.000 0.833 153 S HN 0.239 nan 8.310 nan 0.000 0.466 154 M N 2.380 121.948 119.600 -0.054 0.000 2.089 154 M HA -0.136 4.345 4.480 0.002 0.000 0.257 154 M C 1.654 177.902 176.300 -0.087 0.000 1.071 154 M CA 1.397 56.643 55.300 -0.091 0.000 1.096 154 M CB -1.916 30.617 32.600 -0.112 0.000 1.330 154 M HN 0.201 nan 8.290 nan 0.000 0.403 155 N N 0.128 118.793 118.700 -0.058 0.000 2.061 155 N HA -0.168 4.574 4.740 0.002 0.000 0.193 155 N C 1.673 177.164 175.510 -0.031 0.000 1.030 155 N CA 1.250 54.274 53.050 -0.043 0.000 0.856 155 N CB -0.336 38.138 38.487 -0.022 0.000 1.023 155 N HN 0.394 nan 8.380 nan 0.000 0.424 156 K N 0.337 120.723 120.400 -0.022 0.000 2.097 156 K HA -0.147 4.174 4.320 0.002 0.000 0.205 156 K C 1.705 178.298 176.600 -0.011 0.000 1.050 156 K CA 1.008 57.289 56.287 -0.010 0.000 0.938 156 K CB 0.037 32.534 32.500 -0.005 0.000 0.718 156 K HN 0.064 nan 8.250 nan 0.000 0.442 157 E N 1.292 121.479 120.200 -0.022 0.000 2.028 157 E HA -0.193 4.159 4.350 0.002 0.000 0.191 157 E C 1.859 178.448 176.600 -0.019 0.000 0.988 157 E CA 1.050 57.442 56.400 -0.013 0.000 0.799 157 E CB -0.415 29.274 29.700 -0.019 0.000 0.755 157 E HN 0.187 nan 8.360 nan 0.000 0.447 158 L N 0.991 122.178 121.223 -0.060 0.000 2.042 158 L HA -0.149 4.192 4.340 0.002 0.000 0.210 158 L C 2.054 178.914 176.870 -0.015 0.000 1.076 158 L CA 2.068 56.874 54.840 -0.057 0.000 0.749 158 L CB -0.471 41.535 42.059 -0.088 0.000 0.893 158 L HN 0.050 nan 8.230 nan 0.000 0.432 159 K N -0.541 119.852 120.400 -0.011 0.000 2.211 159 K HA -0.207 4.114 4.320 0.002 0.000 0.203 159 K C 2.163 178.769 176.600 0.011 0.000 1.050 159 K CA 1.358 57.647 56.287 0.003 0.000 0.945 159 K CB -0.121 32.382 32.500 0.005 0.000 0.732 159 K HN 0.393 nan 8.250 nan 0.000 0.451 160 K N 1.234 121.641 120.400 0.012 0.000 2.057 160 K HA -0.112 4.209 4.320 0.002 0.000 0.206 160 K C 1.872 178.488 176.600 0.027 0.000 1.050 160 K CA 1.141 57.440 56.287 0.019 0.000 0.935 160 K CB 0.018 32.531 32.500 0.020 0.000 0.715 160 K HN 0.063 nan 8.250 nan 0.000 0.439 161 I N 1.180 121.769 120.570 0.033 0.000 2.286 161 I HA -0.225 3.946 4.170 0.002 0.000 0.245 161 I C 2.227 178.368 176.117 0.039 0.000 1.104 161 I CA 0.827 62.154 61.300 0.046 0.000 1.397 161 I CB -0.148 37.892 38.000 0.066 0.000 1.072 161 I HN 0.163 nan 8.210 nan 0.000 0.417 162 I N 0.958 121.547 120.570 0.032 0.000 2.399 162 I HA -0.248 3.923 4.170 0.002 0.000 0.254 162 I C 2.497 178.629 176.117 0.024 0.000 1.146 162 I CA 1.632 62.949 61.300 0.028 0.000 1.412 162 I CB -0.813 37.200 38.000 0.022 0.000 1.076 162 I HN 0.305 nan 8.210 nan 0.000 0.432 163 G N -0.014 108.800 108.800 0.022 0.000 2.430 163 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 163 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 163 G C 1.518 176.429 174.900 0.018 0.000 1.146 163 G CA 0.012 45.123 45.100 0.018 0.000 0.793 163 G HN 0.419 nan 8.290 nan 0.000 0.537 164 Q N 0.072 119.886 119.800 0.023 0.000 2.167 164 Q HA -0.025 4.316 4.340 0.002 0.000 0.202 164 Q C 2.375 178.387 176.000 0.020 0.000 0.970 164 Q CA 1.577 57.394 55.803 0.022 0.000 0.855 164 Q CB -0.079 28.677 28.738 0.030 0.000 0.911 164 Q HN 0.576 nan 8.270 nan 0.000 0.438 165 V N -2.978 116.949 119.914 0.022 0.000 3.528 165 V HA 0.224 4.345 4.120 0.002 0.000 0.294 165 V C 1.796 177.896 176.094 0.010 0.000 1.404 165 V CA -0.016 62.294 62.300 0.016 0.000 1.065 165 V CB 0.127 31.963 31.823 0.022 0.000 0.904 165 V HN 0.005 nan 8.190 nan 0.000 0.435 166 R N 3.514 124.021 120.500 0.012 0.000 2.119 166 R HA -0.231 4.110 4.340 0.002 0.000 0.246 166 R C 1.907 178.206 176.300 -0.001 0.000 1.146 166 R CA 2.708 58.813 56.100 0.008 0.000 0.962 166 R CB -0.803 29.503 30.300 0.010 0.000 0.863 166 R HN 0.799 nan 8.270 nan 0.000 0.442 167 D N -0.545 119.853 120.400 -0.003 0.000 2.310 167 D HA -0.175 4.466 4.640 0.002 0.000 0.212 167 D C 1.037 177.327 176.300 -0.017 0.000 0.965 167 D CA 0.846 54.840 54.000 -0.011 0.000 0.879 167 D CB -0.364 40.431 40.800 -0.007 0.000 0.921 167 D HN 0.447 nan 8.370 nan 0.000 0.510 168 Q N -0.000 119.792 119.800 -0.013 0.000 2.482 168 Q HA 0.288 4.629 4.340 0.002 0.000 0.209 168 Q C 0.143 176.129 176.000 -0.025 0.000 0.961 168 Q CA 0.251 56.043 55.803 -0.018 0.000 0.945 168 Q CB 0.372 29.101 28.738 -0.015 0.000 1.012 168 Q HN 0.365 nan 8.270 nan 0.000 0.515 169 A N -0.482 122.321 122.820 -0.028 0.000 2.549 169 A HA 0.245 4.566 4.320 0.002 0.000 0.297 169 A C -0.029 177.510 177.584 -0.075 0.000 1.061 169 A CA -0.660 51.354 52.037 -0.038 0.000 0.690 169 A CB 1.486 20.481 19.000 -0.009 0.000 1.287 169 A HN 0.110 nan 8.150 nan 0.000 0.402 170 E N 0.352 120.461 120.200 -0.151 0.000 2.016 170 E HA -0.071 4.280 4.350 0.002 0.000 0.190 170 E C -0.184 176.226 176.600 -0.316 0.000 0.985 170 E CA 0.694 56.916 56.400 -0.296 0.000 0.802 170 E CB -0.083 29.315 29.700 -0.503 0.000 0.762 170 E HN 0.765 nan 8.360 nan 0.000 0.448 171 H N 0.272 119.347 119.070 0.008 0.000 2.472 171 H HA 0.026 4.583 4.556 0.001 0.000 0.335 171 H C 1.041 176.376 175.328 0.012 0.000 1.136 171 H CA -0.341 55.713 56.048 0.010 0.000 1.264 171 H CB 1.857 31.625 29.762 0.012 0.000 1.486 171 H HN 0.138 nan 8.280 nan 0.000 0.517 172 L N 2.373 123.677 121.223 0.135 0.000 2.131 172 L HA -0.131 4.210 4.340 0.002 0.000 0.210 172 L C 2.128 179.045 176.870 0.077 0.000 1.092 172 L CA 1.658 56.544 54.840 0.077 0.000 0.759 172 L CB -0.506 41.588 42.059 0.058 0.000 0.903 172 L HN 0.509 nan 8.230 nan 0.000 0.435 173 K N -0.661 119.797 120.400 0.096 0.000 1.998 173 K HA -0.314 4.007 4.320 0.002 0.000 0.228 173 K C 2.088 178.735 176.600 0.078 0.000 1.053 173 K CA 2.987 59.320 56.287 0.076 0.000 0.988 173 K CB -0.781 31.762 32.500 0.072 0.000 0.735 173 K HN 0.619 nan 8.250 nan 0.000 0.448 174 T N -0.952 113.657 114.554 0.092 0.000 2.929 174 T HA -0.043 4.309 4.350 0.002 0.000 0.271 174 T C 1.766 176.500 174.700 0.057 0.000 1.085 174 T CA 1.275 63.419 62.100 0.074 0.000 1.125 174 T CB -0.138 68.772 68.868 0.070 0.000 0.874 174 T HN 0.326 nan 8.240 nan 0.000 0.494 175 A N 0.614 123.466 122.820 0.054 0.000 1.930 175 A HA 0.131 4.452 4.320 0.002 0.000 0.217 175 A C 2.591 180.204 177.584 0.048 0.000 1.175 175 A CA 1.452 53.513 52.037 0.041 0.000 0.627 175 A CB -0.899 18.122 19.000 0.035 0.000 0.815 175 A HN 0.452 nan 8.150 nan 0.000 0.443 176 V N -0.145 119.800 119.914 0.052 0.000 2.427 176 V HA -0.192 3.929 4.120 0.002 0.000 0.248 176 V C 2.647 178.782 176.094 0.070 0.000 1.051 176 V CA 1.887 64.217 62.300 0.050 0.000 1.048 176 V CB -0.517 31.330 31.823 0.040 0.000 0.666 176 V HN 0.516 nan 8.190 nan 0.000 0.456 177 Q N -1.086 118.764 119.800 0.083 0.000 2.172 177 Q HA -0.002 4.339 4.340 0.002 0.000 0.200 177 Q C 2.127 178.211 176.000 0.140 0.000 0.964 177 Q CA 1.348 57.218 55.803 0.113 0.000 0.855 177 Q CB -0.298 28.505 28.738 0.110 0.000 0.918 177 Q HN 0.575 nan 8.270 nan 0.000 0.444 178 M N -0.278 119.381 119.600 0.098 0.000 2.132 178 M HA -0.096 4.386 4.480 0.002 0.000 0.263 178 M C 2.143 178.537 176.300 0.156 0.000 1.065 178 M CA 1.551 56.904 55.300 0.087 0.000 1.122 178 M CB -0.293 32.323 32.600 0.025 0.000 1.365 178 M HN 0.145 nan 8.290 nan 0.000 0.411 179 A N -0.527 122.364 122.820 0.119 0.000 1.969 179 A HA -0.073 4.248 4.320 0.002 0.000 0.218 179 A C 2.199 179.868 177.584 0.142 0.000 1.169 179 A CA 1.258 53.367 52.037 0.119 0.000 0.635 179 A CB -0.795 18.248 19.000 0.070 0.000 0.810 179 A HN 0.301 nan 8.150 nan 0.000 0.445 180 V N -1.393 118.600 119.914 0.132 0.000 2.453 180 V HA -0.174 3.947 4.120 0.002 0.000 0.247 180 V C 2.192 178.366 176.094 0.134 0.000 1.048 180 V CA 1.848 64.204 62.300 0.094 0.000 1.049 180 V CB -0.766 31.096 31.823 0.066 0.000 0.672 180 V HN 0.666 nan 8.190 nan 0.000 0.457 181 F N 0.524 120.513 119.950 0.065 0.000 2.171 181 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 181 F C 2.021 177.906 175.800 0.141 0.000 1.090 181 F CA 1.601 59.671 58.000 0.117 0.000 1.293 181 F CB -0.160 38.944 39.000 0.175 0.000 1.013 181 F HN 0.074 nan 8.300 nan 0.000 0.486 182 I N -0.561 120.274 120.570 0.441 0.000 2.286 182 I HA -0.277 3.894 4.170 0.002 0.000 0.245 182 I C 2.449 178.658 176.117 0.155 0.000 1.104 182 I CA 1.657 63.151 61.300 0.322 0.000 1.397 182 I CB -0.683 37.464 38.000 0.246 0.000 1.072 182 I HN 0.225 nan 8.210 nan 0.000 0.417 183 H N 1.385 120.475 119.070 0.034 0.000 2.357 183 H HA -0.109 4.448 4.556 0.002 0.000 0.301 183 H C 1.958 177.238 175.328 -0.079 0.000 1.082 183 H CA 1.902 57.938 56.048 -0.021 0.000 1.342 183 H CB 0.068 29.805 29.762 -0.043 0.000 1.389 183 H HN 0.174 nan 8.280 nan 0.000 0.511 184 N N -0.254 118.326 118.700 -0.200 0.000 2.331 184 N HA -0.105 4.636 4.740 0.002 0.000 0.180 184 N C 1.076 176.365 175.510 -0.369 0.000 1.019 184 N CA 1.022 53.875 53.050 -0.329 0.000 0.881 184 N CB -0.136 38.148 38.487 -0.339 0.000 0.972 184 N HN 0.563 nan 8.380 nan 0.000 0.435 185 H N -0.056 118.908 119.070 -0.178 0.000 2.553 185 H HA 0.182 4.739 4.556 0.002 0.000 0.265 185 H C 0.335 175.609 175.328 -0.090 0.000 0.964 185 H CA 0.094 56.041 56.048 -0.169 0.000 1.156 185 H CB 0.461 30.032 29.762 -0.318 0.000 1.411 185 H HN 0.128 nan 8.280 nan 0.000 0.558 186 K N 1.892 122.287 120.400 -0.009 0.000 2.349 186 K HA 0.117 4.438 4.320 0.002 0.000 0.288 186 K C -0.096 176.484 176.600 -0.034 0.000 1.058 186 K CA -0.279 56.002 56.287 -0.009 0.000 0.953 186 K CB 0.638 33.123 32.500 -0.025 0.000 0.997 186 K HN 0.064 nan 8.250 nan 0.000 0.477 187 R N 4.181 124.676 120.500 -0.009 0.000 2.202 187 R HA 0.225 4.566 4.340 0.002 0.000 0.334 187 R C -0.298 175.990 176.300 -0.020 0.000 1.036 187 R CA -0.109 55.981 56.100 -0.016 0.000 0.878 187 R CB 1.060 31.345 30.300 -0.026 0.000 1.067 187 R HN 0.567 nan 8.270 nan 0.000 0.457 188 K N 0.681 121.070 120.400 -0.018 0.000 2.544 188 K HA 0.419 4.740 4.320 0.002 0.000 0.282 188 K C -0.966 175.633 176.600 -0.002 0.000 1.020 188 K CA -0.188 56.092 56.287 -0.012 0.000 0.830 188 K CB 1.613 34.106 32.500 -0.012 0.000 1.521 188 K HN 0.639 nan 8.250 nan 0.000 0.376 189 G N -0.415 108.385 108.800 0.001 0.000 2.955 189 G HA2 0.076 4.038 3.960 0.002 0.000 0.604 189 G HA3 0.076 4.038 3.960 0.002 0.000 0.604 189 G C 0.461 175.370 174.900 0.016 0.000 1.572 189 G CA 0.335 45.440 45.100 0.007 0.000 1.016 189 G HN 1.500 nan 8.290 nan 0.000 0.569 190 G N -0.584 108.226 108.800 0.016 0.000 2.334 190 G HA2 0.121 4.082 3.960 0.002 0.000 0.279 190 G HA3 0.121 4.082 3.960 0.002 0.000 0.279 190 G C 0.906 175.820 174.900 0.023 0.000 0.918 190 G CA 0.868 45.983 45.100 0.025 0.000 1.314 190 G HN 2.431 nan 8.290 nan 0.000 0.463 191 I N -2.136 118.440 120.570 0.010 0.000 5.742 191 I HA -0.241 3.930 4.170 0.002 0.000 0.228 191 I C 1.563 177.675 176.117 -0.008 0.000 1.807 191 I CA 1.427 62.729 61.300 0.002 0.000 1.937 191 I CB -1.627 36.376 38.000 0.005 0.000 3.356 191 I HN 2.322 nan 8.210 nan 0.000 0.226 192 G N 0.144 108.940 108.800 -0.007 0.000 2.675 192 G HA2 0.227 4.188 3.960 0.002 0.000 0.196 192 G HA3 0.227 4.188 3.960 0.002 0.000 0.196 192 G C 0.535 175.402 174.900 -0.056 0.000 0.679 192 G CA 0.062 45.149 45.100 -0.022 0.000 0.886 192 G HN 1.291 nan 8.290 nan 0.000 0.320 193 G N 1.730 110.485 108.800 -0.074 0.000 3.128 193 G HA2 0.462 4.424 3.960 0.002 0.000 0.158 193 G HA3 0.462 4.424 3.960 0.002 0.000 0.158 193 G C 0.200 174.909 174.900 -0.318 0.000 1.289 193 G CA 0.119 45.083 45.100 -0.226 0.000 0.829 193 G HN 0.648 nan 8.290 nan 0.000 0.618 194 Y N 1.487 121.778 120.300 -0.015 0.000 2.392 194 Y HA 0.612 5.162 4.550 0.001 0.000 0.323 194 Y C 0.836 176.719 175.900 -0.029 0.000 1.291 194 Y CA -0.256 57.834 58.100 -0.017 0.000 1.345 194 Y CB 1.663 40.113 38.460 -0.017 0.000 1.320 194 Y HN 0.308 nan 8.280 nan 0.000 0.518 195 S N -0.015 115.777 115.700 0.153 0.000 2.537 195 S HA 0.610 5.081 4.470 0.002 0.000 0.301 195 S C 0.779 175.386 174.600 0.012 0.000 1.092 195 S CA -0.325 57.897 58.200 0.036 0.000 1.048 195 S CB 1.574 64.790 63.200 0.027 0.000 1.053 195 S HN 0.903 nan 8.310 nan 0.000 0.501 196 A N 2.940 125.713 122.820 -0.078 0.000 1.997 196 A HA -0.001 4.320 4.320 0.002 0.000 0.221 196 A C 2.042 179.653 177.584 0.046 0.000 1.172 196 A CA 2.179 54.188 52.037 -0.046 0.000 0.645 196 A CB -1.669 17.244 19.000 -0.146 0.000 0.813 196 A HN 1.307 nan 8.150 nan 0.000 0.454 197 G N -1.190 107.633 108.800 0.038 0.000 2.484 197 G HA2 -0.054 3.907 3.960 0.002 0.000 0.218 197 G HA3 -0.054 3.907 3.960 0.002 0.000 0.218 197 G C 1.371 176.299 174.900 0.047 0.000 1.130 197 G CA 0.819 45.980 45.100 0.103 0.000 0.784 197 G HN 0.684 nan 8.290 nan 0.000 0.543 198 E N -0.131 120.100 120.200 0.053 0.000 2.276 198 E HA 0.086 4.437 4.350 0.002 0.000 0.193 198 E C 2.608 179.188 176.600 -0.034 0.000 0.983 198 E CA -0.224 56.210 56.400 0.058 0.000 0.861 198 E CB 0.128 29.923 29.700 0.159 0.000 0.817 198 E HN 0.278 nan 8.360 nan 0.000 0.485 199 R N 0.739 121.202 120.500 -0.060 0.000 2.075 199 R HA -0.035 4.306 4.340 0.002 0.000 0.232 199 R C 2.489 178.696 176.300 -0.155 0.000 1.126 199 R CA 0.896 56.916 56.100 -0.134 0.000 0.963 199 R CB -0.315 29.933 30.300 -0.086 0.000 0.858 199 R HN 0.172 nan 8.270 nan 0.000 0.435 200 I N 0.713 121.154 120.570 -0.216 0.000 2.286 200 I HA -0.232 3.939 4.170 0.002 0.000 0.248 200 I C 1.780 177.704 176.117 -0.322 0.000 1.115 200 I CA 1.222 62.263 61.300 -0.432 0.000 1.392 200 I CB 0.179 37.643 38.000 -0.894 0.000 1.065 200 I HN -0.089 nan 8.210 nan 0.000 0.418 201 V N 0.632 120.447 119.914 -0.165 0.000 2.591 201 V HA -0.232 3.889 4.120 0.002 0.000 0.249 201 V C 2.063 178.134 176.094 -0.038 0.000 1.053 201 V CA 2.069 64.358 62.300 -0.019 0.000 1.068 201 V CB -0.700 31.150 31.823 0.045 0.000 0.689 201 V HN 0.507 nan 8.190 nan 0.000 0.462 202 D N 0.100 120.450 120.400 -0.084 0.000 2.149 202 D HA -0.112 4.529 4.640 0.002 0.000 0.201 202 D C 1.958 178.208 176.300 -0.083 0.000 0.972 202 D CA 1.195 55.136 54.000 -0.098 0.000 0.835 202 D CB -0.045 40.644 40.800 -0.185 0.000 0.966 202 D HN 0.402 nan 8.370 nan 0.000 0.476 203 I N 0.212 120.730 120.570 -0.086 0.000 2.233 203 I HA -0.171 4.000 4.170 0.002 0.000 0.243 203 I C 2.195 178.304 176.117 -0.014 0.000 1.093 203 I CA 0.726 61.997 61.300 -0.048 0.000 1.380 203 I CB -0.077 37.910 38.000 -0.021 0.000 1.067 203 I HN 0.095 nan 8.210 nan 0.000 0.413 204 I N 0.540 121.103 120.570 -0.011 0.000 2.394 204 I HA -0.236 3.935 4.170 0.002 0.000 0.251 204 I C 2.620 178.757 176.117 0.033 0.000 1.136 204 I CA 1.180 62.501 61.300 0.035 0.000 1.425 204 I CB -0.563 37.478 38.000 0.068 0.000 1.079 204 I HN 0.176 nan 8.210 nan 0.000 0.425 205 A N 0.207 123.037 122.820 0.016 0.000 2.016 205 A HA -0.106 4.216 4.320 0.002 0.000 0.217 205 A C 2.344 179.930 177.584 0.002 0.000 1.162 205 A CA 1.691 53.735 52.037 0.012 0.000 0.662 205 A CB -0.716 18.288 19.000 0.006 0.000 0.812 205 A HN 0.312 nan 8.150 nan 0.000 0.450 206 T N -0.446 114.103 114.554 -0.008 0.000 2.857 206 T HA -0.095 4.256 4.350 0.002 0.000 0.266 206 T C 1.630 176.329 174.700 -0.002 0.000 1.048 206 T CA 1.634 63.727 62.100 -0.013 0.000 1.139 206 T CB -0.259 68.593 68.868 -0.027 0.000 0.874 206 T HN 0.677 nan 8.240 nan 0.000 0.455 207 D N 0.482 120.886 120.400 0.006 0.000 2.149 207 D HA 0.026 4.667 4.640 0.002 0.000 0.201 207 D C 1.916 178.226 176.300 0.017 0.000 0.972 207 D CA 0.712 54.721 54.000 0.015 0.000 0.835 207 D CB -0.123 40.694 40.800 0.029 0.000 0.966 207 D HN 0.346 nan 8.370 nan 0.000 0.476 208 I N -0.213 120.368 120.570 0.019 0.000 2.353 208 I HA -0.112 4.059 4.170 0.002 0.000 0.248 208 I C 1.460 177.583 176.117 0.009 0.000 1.119 208 I CA 0.184 61.494 61.300 0.017 0.000 1.417 208 I CB -0.170 37.842 38.000 0.019 0.000 1.078 208 I HN 0.106 nan 8.210 nan 0.000 0.421 209 Q N 0.000 119.804 119.800 0.006 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 209 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 209 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481