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 3dll_1_G DATA FIRST_RESID 30 DATA SEQUENCE KTYIPKNDEQ NWVVVDASGV PLGRLATLIA SRIRGKHRPD FTPNMIQGDF DATA SEQUENCE VVVINAAQVA LTGKKLDDKV YTRYTGYQGG LKTETAREAL SKHPERVIEH DATA SEQUENCE AVFGMLPKGR QGRAMHTRLK VYAGETHPHS AQKPQVLKTQ PL 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.642 176.600 0.069 0.000 0.988 30 K CA 0.000 56.316 56.287 0.048 0.000 0.838 30 K CB 0.000 32.520 32.500 0.033 0.000 1.064 31 T N 1.218 115.814 114.554 0.069 0.000 2.913 31 T HA 0.068 4.418 4.350 -0.000 0.000 0.297 31 T C -0.411 174.384 174.700 0.158 0.000 1.029 31 T CA -0.273 61.883 62.100 0.094 0.000 1.104 31 T CB 0.514 69.419 68.868 0.062 0.000 0.964 31 T HN 0.132 nan 8.240 nan 0.000 0.532 32 Y N 6.073 126.398 120.300 0.041 0.000 2.783 32 Y HA 0.097 4.647 4.550 0.000 0.000 0.359 32 Y C 0.996 176.931 175.900 0.058 0.000 1.220 32 Y CA -2.130 56.003 58.100 0.055 0.000 1.649 32 Y CB -1.295 37.213 38.460 0.080 0.000 1.273 32 Y HN 0.458 nan 8.280 nan 0.000 0.506 33 I N 6.208 126.764 120.570 -0.022 0.000 2.917 33 I HA 0.039 4.209 4.170 -0.000 0.000 0.177 33 I C -1.815 174.024 176.117 -0.464 0.000 1.407 33 I CA -1.147 60.058 61.300 -0.158 0.000 0.732 33 I CB -1.523 36.464 38.000 -0.021 0.000 1.786 33 I HN 0.291 nan 8.210 nan 0.000 1.065 34 P HA 0.050 nan 4.420 nan 0.000 0.321 34 P C -0.200 176.928 177.300 -0.287 0.000 1.338 34 P CA 0.719 63.661 63.100 -0.263 0.000 0.764 34 P CB 0.707 32.338 31.700 -0.115 0.000 1.641 35 K N -1.647 118.681 120.400 -0.121 0.000 2.998 35 K HA -0.056 4.264 4.320 -0.000 0.000 0.300 35 K C 0.808 177.395 176.600 -0.021 0.000 3.036 35 K CA 0.918 57.190 56.287 -0.025 0.000 1.614 35 K CB -1.107 31.392 32.500 -0.000 0.000 3.244 35 K HN 0.583 nan 8.250 nan 0.000 0.272 36 N N 0.613 119.294 118.700 -0.032 0.000 1.678 36 N HA -0.257 4.483 4.740 -0.000 0.000 0.212 36 N C -0.942 174.577 175.510 0.015 0.000 1.147 36 N CA 2.668 55.709 53.050 -0.015 0.000 4.069 36 N CB -2.425 36.055 38.487 -0.011 0.000 0.680 36 N HN 0.549 nan 8.380 nan 0.000 0.280 37 D N 3.152 123.566 120.400 0.023 0.000 4.046 37 D HA -0.018 4.622 4.640 -0.000 0.000 0.211 37 D C 0.159 176.486 176.300 0.044 0.000 1.021 37 D CA 1.783 55.804 54.000 0.034 0.000 1.578 37 D CB -1.185 39.634 40.800 0.032 0.000 1.240 37 D HN 0.938 nan 8.370 nan 0.000 0.552 38 E N -1.503 118.734 120.200 0.061 0.000 2.405 38 E HA 0.120 4.470 4.350 -0.000 0.000 0.283 38 E C -1.580 175.096 176.600 0.127 0.000 1.140 38 E CA -1.197 55.250 56.400 0.079 0.000 0.904 38 E CB 0.357 30.092 29.700 0.058 0.000 1.209 38 E HN 0.285 nan 8.360 nan 0.000 0.428 39 Q N 2.050 121.949 119.800 0.166 0.000 2.771 39 Q HA 0.299 4.639 4.340 -0.000 0.000 0.247 39 Q C -0.639 175.540 176.000 0.297 0.000 0.986 39 Q CA -0.920 55.051 55.803 0.280 0.000 0.713 39 Q CB 0.840 29.797 28.738 0.365 0.000 1.241 39 Q HN 0.490 nan 8.270 nan 0.000 0.488 40 N N 3.042 121.873 118.700 0.219 0.000 2.359 40 N HA -0.095 4.645 4.740 -0.000 0.000 0.261 40 N C -1.202 174.469 175.510 0.268 0.000 1.267 40 N CA 0.439 53.604 53.050 0.190 0.000 0.864 40 N CB 0.550 39.102 38.487 0.108 0.000 1.063 40 N HN 0.717 nan 8.380 nan 0.000 0.474 41 W N 5.130 126.491 121.300 0.103 0.000 2.573 41 W HA 0.564 5.224 4.660 -0.000 0.000 0.326 41 W C -1.456 175.121 176.519 0.096 0.000 1.049 41 W CA -0.549 56.867 57.345 0.117 0.000 1.220 41 W CB 1.450 30.939 29.460 0.049 0.000 1.373 41 W HN 0.190 nan 8.180 nan 0.000 0.507 42 V N 4.723 124.579 119.914 -0.097 0.000 3.087 42 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 42 V C -0.651 175.461 176.094 0.032 0.000 1.187 42 V CA -0.993 61.330 62.300 0.038 0.000 0.999 42 V CB 1.705 33.533 31.823 0.007 0.000 1.049 42 V HN 0.243 nan 8.190 nan 0.000 0.431 43 V N 2.399 122.368 119.914 0.092 0.000 2.680 43 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 43 V C -0.456 175.672 176.094 0.057 0.000 1.052 43 V CA -0.557 61.794 62.300 0.084 0.000 0.908 43 V CB 2.006 33.898 31.823 0.114 0.000 1.001 43 V HN 0.656 nan 8.190 nan 0.000 0.431 44 V N 1.908 121.848 119.914 0.044 0.000 3.074 44 V HA 0.595 4.715 4.120 -0.000 0.000 0.314 44 V C -0.986 175.128 176.094 0.033 0.000 1.117 44 V CA -0.651 61.670 62.300 0.036 0.000 1.014 44 V CB 2.353 34.193 31.823 0.028 0.000 1.057 44 V HN 0.962 nan 8.190 nan 0.000 0.438 45 D N 1.460 121.878 120.400 0.030 0.000 2.505 45 D HA 0.607 5.247 4.640 -0.000 0.000 0.249 45 D C -0.725 175.591 176.300 0.026 0.000 1.082 45 D CA -0.405 53.611 54.000 0.026 0.000 0.839 45 D CB 2.295 43.110 40.800 0.024 0.000 1.317 45 D HN 0.733 nan 8.370 nan 0.000 0.497 46 A N 2.962 125.798 122.820 0.027 0.000 2.801 46 A HA 0.508 4.828 4.320 -0.000 0.000 0.344 46 A C -0.311 177.288 177.584 0.024 0.000 1.322 46 A CA -0.498 51.555 52.037 0.026 0.000 0.913 46 A CB -0.137 18.881 19.000 0.030 0.000 1.140 46 A HN 0.461 nan 8.150 nan 0.000 0.487 47 S N -0.040 115.672 115.700 0.021 0.000 2.599 47 S HA 0.696 5.166 4.470 -0.000 0.000 0.287 47 S C 1.055 175.666 174.600 0.018 0.000 1.105 47 S CA 0.171 58.383 58.200 0.019 0.000 0.899 47 S CB 1.322 64.533 63.200 0.018 0.000 1.100 47 S HN 2.086 nan 8.310 nan 0.000 0.482 48 G N 0.593 109.403 108.800 0.017 0.000 2.707 48 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.243 48 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.243 48 G C 0.398 175.307 174.900 0.015 0.000 1.000 48 G CA 0.919 46.028 45.100 0.015 0.000 0.692 48 G HN 1.432 nan 8.290 nan 0.000 0.596 49 V N 4.048 123.972 119.914 0.016 0.000 2.540 49 V HA 0.254 4.374 4.120 -0.000 0.000 0.297 49 V C -1.152 174.952 176.094 0.016 0.000 1.024 49 V CA -0.655 61.655 62.300 0.016 0.000 1.105 49 V CB 0.865 32.699 31.823 0.018 0.000 0.938 49 V HN 0.305 nan 8.190 nan 0.000 0.482 50 P HA 0.048 nan 4.420 nan 0.000 0.271 50 P C 0.789 178.098 177.300 0.015 0.000 1.233 50 P CA -0.245 62.863 63.100 0.014 0.000 0.764 50 P CB 1.215 32.922 31.700 0.012 0.000 0.825 51 L N 6.115 127.348 121.223 0.017 0.000 2.054 51 L HA -0.302 4.038 4.340 -0.000 0.000 0.240 51 L C 2.525 179.404 176.870 0.016 0.000 1.107 51 L CA 3.221 58.073 54.840 0.019 0.000 0.833 51 L CB -1.804 40.267 42.059 0.020 0.000 0.929 51 L HN 0.569 nan 8.230 nan 0.000 0.447 52 G N -0.981 107.826 108.800 0.013 0.000 2.766 52 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.222 52 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.222 52 G C 1.611 176.515 174.900 0.006 0.000 1.225 52 G CA 1.388 46.493 45.100 0.008 0.000 0.784 52 G HN 0.505 nan 8.290 nan 0.000 0.631 53 R N -0.343 120.161 120.500 0.007 0.000 2.117 53 R HA -0.103 4.237 4.340 -0.000 0.000 0.243 53 R C 2.591 178.896 176.300 0.009 0.000 1.143 53 R CA 1.353 57.458 56.100 0.007 0.000 0.968 53 R CB -0.840 29.465 30.300 0.009 0.000 0.863 53 R HN 0.405 nan 8.270 nan 0.000 0.444 54 L N 0.931 122.162 121.223 0.012 0.000 2.012 54 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 54 L C 2.357 179.235 176.870 0.013 0.000 1.073 54 L CA 2.034 56.883 54.840 0.015 0.000 0.748 54 L CB -0.787 41.284 42.059 0.019 0.000 0.891 54 L HN 0.162 nan 8.230 nan 0.000 0.431 55 A N -1.475 121.352 122.820 0.012 0.000 1.842 55 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 55 A C 2.242 179.825 177.584 -0.001 0.000 1.206 55 A CA 2.871 54.913 52.037 0.010 0.000 0.630 55 A CB -1.516 17.489 19.000 0.007 0.000 0.839 55 A HN 0.482 nan 8.150 nan 0.000 0.447 56 T N -0.050 114.501 114.554 -0.006 0.000 2.755 56 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 56 T C 1.700 176.394 174.700 -0.010 0.000 1.041 56 T CA 1.847 63.940 62.100 -0.013 0.000 1.147 56 T CB -0.485 68.377 68.868 -0.010 0.000 0.847 56 T HN 0.454 nan 8.240 nan 0.000 0.478 57 L N 0.833 122.056 121.223 -0.001 0.000 2.022 57 L HA 0.121 4.461 4.340 -0.000 0.000 0.204 57 L C 2.121 178.990 176.870 -0.003 0.000 1.076 57 L CA 1.383 56.226 54.840 0.005 0.000 0.749 57 L CB -0.979 41.089 42.059 0.014 0.000 0.903 57 L HN 0.087 nan 8.230 nan 0.000 0.439 58 I N 0.999 121.569 120.570 -0.001 0.000 2.091 58 I HA -0.385 3.785 4.170 -0.000 0.000 0.240 58 I C 2.732 178.835 176.117 -0.023 0.000 1.046 58 I CA 1.719 63.014 61.300 -0.008 0.000 1.306 58 I CB -1.950 36.054 38.000 0.005 0.000 1.018 58 I HN 0.469 nan 8.210 nan 0.000 0.404 59 A N 1.751 124.558 122.820 -0.021 0.000 1.862 59 A HA -0.363 3.957 4.320 -0.000 0.000 0.217 59 A C 2.571 180.122 177.584 -0.055 0.000 1.251 59 A CA 3.902 55.915 52.037 -0.040 0.000 0.673 59 A CB -1.510 17.461 19.000 -0.048 0.000 0.843 59 A HN 0.610 nan 8.150 nan 0.000 0.458 60 S N 0.101 115.769 115.700 -0.053 0.000 2.407 60 S HA -0.376 4.094 4.470 -0.000 0.000 0.244 60 S C 1.909 176.469 174.600 -0.067 0.000 1.077 60 S CA 2.040 60.202 58.200 -0.064 0.000 1.159 60 S CB -0.874 62.292 63.200 -0.056 0.000 1.045 60 S HN 0.599 nan 8.310 nan 0.000 0.438 61 R N 0.932 121.403 120.500 -0.048 0.000 2.159 61 R HA 0.109 4.449 4.340 -0.000 0.000 0.237 61 R C 2.141 178.389 176.300 -0.087 0.000 1.131 61 R CA 1.427 57.498 56.100 -0.047 0.000 0.982 61 R CB -0.591 29.692 30.300 -0.028 0.000 0.868 61 R HN 0.574 nan 8.270 nan 0.000 0.453 62 I N 0.128 120.640 120.570 -0.096 0.000 3.564 62 I HA -0.070 4.100 4.170 -0.000 0.000 0.294 62 I C 1.172 177.212 176.117 -0.128 0.000 1.289 62 I CA 0.306 61.526 61.300 -0.133 0.000 1.325 62 I CB -0.046 37.893 38.000 -0.102 0.000 1.039 62 I HN 0.034 nan 8.210 nan 0.000 0.474 63 R N 0.280 120.718 120.500 -0.103 0.000 3.288 63 R HA 0.544 4.884 4.340 -0.000 0.000 0.245 63 R C -0.296 175.956 176.300 -0.081 0.000 1.436 63 R CA -0.349 55.695 56.100 -0.093 0.000 1.036 63 R CB 0.280 30.527 30.300 -0.089 0.000 1.500 63 R HN -0.080 nan 8.270 nan 0.000 0.493 64 G N 1.017 109.778 108.800 -0.066 0.000 2.364 64 G HA2 0.250 4.210 3.960 -0.000 0.000 0.267 64 G HA3 0.250 4.210 3.960 -0.000 0.000 0.267 64 G C -0.120 174.728 174.900 -0.088 0.000 1.233 64 G CA -0.186 44.885 45.100 -0.048 0.000 0.885 64 G HN 0.629 nan 8.290 nan 0.000 0.490 65 K N 1.248 121.571 120.400 -0.127 0.000 2.290 65 K HA 0.156 4.476 4.320 -0.000 0.000 0.225 65 K C 0.405 176.635 176.600 -0.616 0.000 1.060 65 K CA 0.126 56.184 56.287 -0.382 0.000 0.903 65 K CB 0.474 32.823 32.500 -0.252 0.000 1.158 65 K HN 0.468 nan 8.250 nan 0.000 0.460 66 H N 1.725 120.887 119.070 0.153 0.000 2.885 66 H HA 0.267 4.823 4.556 -0.000 0.000 0.254 66 H C -0.552 174.912 175.328 0.227 0.000 1.185 66 H CA -0.623 55.609 56.048 0.307 0.000 1.029 66 H CB 0.511 30.388 29.762 0.192 0.000 1.743 66 H HN 0.210 nan 8.280 nan 0.000 0.632 67 R N 0.666 121.215 120.500 0.082 0.000 2.570 67 R HA -0.216 4.124 4.340 -0.000 0.000 0.262 67 R C -2.285 173.519 176.300 -0.828 0.000 0.926 67 R CA -0.059 55.918 56.100 -0.205 0.000 0.998 67 R CB -0.550 29.732 30.300 -0.031 0.000 0.857 67 R HN 0.066 nan 8.270 nan 0.000 0.413 68 P HA -0.199 nan 4.420 nan 0.000 0.199 68 P C 0.533 177.420 177.300 -0.688 0.000 1.085 68 P CA 1.025 63.827 63.100 -0.496 0.000 0.924 68 P CB 0.031 31.605 31.700 -0.210 0.000 0.736 69 D N -2.186 118.015 120.400 -0.332 0.000 2.178 69 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 69 D C 0.174 176.521 176.300 0.079 0.000 0.974 69 D CA 0.999 54.885 54.000 -0.191 0.000 0.841 69 D CB -0.050 40.592 40.800 -0.263 0.000 0.953 69 D HN 0.156 nan 8.370 nan 0.000 0.478 70 F N -0.948 118.986 119.950 -0.027 0.000 2.628 70 F HA -0.215 4.312 4.527 -0.000 0.000 0.319 70 F C 0.734 176.507 175.800 -0.046 0.000 0.645 70 F CA 0.265 58.252 58.000 -0.021 0.000 1.499 70 F CB -2.294 36.709 39.000 0.005 0.000 1.900 70 F HN -0.175 nan 8.300 nan 0.000 0.308 71 T N 0.606 115.201 114.554 0.069 0.000 2.882 71 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 71 T C -1.287 173.411 174.700 -0.003 0.000 1.014 71 T CA -1.087 61.025 62.100 0.019 0.000 1.049 71 T CB 1.555 70.402 68.868 -0.035 0.000 1.001 71 T HN -0.097 nan 8.240 nan 0.000 0.525 72 P HA 0.203 nan 4.420 nan 0.000 0.214 72 P C 1.366 178.650 177.300 -0.026 0.000 1.119 72 P CA 0.027 63.115 63.100 -0.021 0.000 0.921 72 P CB 0.201 31.889 31.700 -0.019 0.000 0.820 73 N N -0.435 118.251 118.700 -0.024 0.000 2.269 73 N HA -0.165 4.575 4.740 -0.000 0.000 0.199 73 N C 0.752 176.248 175.510 -0.023 0.000 0.984 73 N CA 1.297 54.333 53.050 -0.023 0.000 0.910 73 N CB -0.247 38.227 38.487 -0.022 0.000 1.002 73 N HN 0.247 nan 8.380 nan 0.000 0.465 74 M N -0.725 118.859 119.600 -0.027 0.000 2.683 74 M HA 0.355 4.835 4.480 -0.000 0.000 0.274 74 M C -0.689 175.591 176.300 -0.032 0.000 1.272 74 M CA -0.782 54.503 55.300 -0.026 0.000 0.833 74 M CB 2.365 34.952 32.600 -0.021 0.000 1.708 74 M HN -0.251 nan 8.290 nan 0.000 0.463 75 I N 1.899 122.450 120.570 -0.033 0.000 2.692 75 I HA -0.090 4.080 4.170 -0.000 0.000 0.284 75 I C 0.807 176.896 176.117 -0.047 0.000 1.159 75 I CA 0.662 61.934 61.300 -0.047 0.000 1.423 75 I CB 0.586 38.556 38.000 -0.050 0.000 1.380 75 I HN 0.567 nan 8.210 nan 0.000 0.580 76 Q N 3.915 123.677 119.800 -0.062 0.000 1.982 76 Q HA 0.170 4.510 4.340 -0.000 0.000 0.208 76 Q C 0.532 176.489 176.000 -0.072 0.000 0.751 76 Q CA -0.096 55.673 55.803 -0.057 0.000 0.914 76 Q CB 0.929 29.630 28.738 -0.062 0.000 1.207 76 Q HN 0.864 nan 8.270 nan 0.000 0.433 77 G N 1.795 110.531 108.800 -0.107 0.000 2.945 77 G HA2 0.073 4.033 3.960 -0.000 0.000 0.248 77 G HA3 0.073 4.033 3.960 -0.000 0.000 0.248 77 G C -0.422 174.390 174.900 -0.146 0.000 1.250 77 G CA 0.163 45.181 45.100 -0.137 0.000 0.886 77 G HN 0.011 nan 8.290 nan 0.000 0.609 78 D N 0.086 120.398 120.400 -0.146 0.000 2.420 78 D HA 0.265 4.905 4.640 -0.000 0.000 0.255 78 D C -0.039 176.151 176.300 -0.184 0.000 1.185 78 D CA -0.390 53.564 54.000 -0.077 0.000 0.904 78 D CB 0.516 41.316 40.800 0.000 0.000 1.102 78 D HN 0.176 nan 8.370 nan 0.000 0.534 79 F N 0.650 120.381 119.950 -0.365 0.000 2.259 79 F HA -0.179 4.348 4.527 -0.000 0.000 0.429 79 F C 0.883 176.228 175.800 -0.759 0.000 0.880 79 F CA 0.442 58.011 58.000 -0.719 0.000 1.107 79 F CB -0.173 37.880 39.000 -1.577 0.000 0.851 79 F HN 0.043 nan 8.300 nan 0.000 0.536 80 V N 4.139 123.832 119.914 -0.368 0.000 2.715 80 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 80 V C -0.460 175.562 176.094 -0.120 0.000 1.054 80 V CA -0.922 61.242 62.300 -0.227 0.000 0.928 80 V CB 2.280 34.032 31.823 -0.119 0.000 1.007 80 V HN 0.455 nan 8.190 nan 0.000 0.437 81 V N 3.820 123.723 119.914 -0.019 0.000 2.525 81 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 81 V C -0.355 175.802 176.094 0.105 0.000 1.034 81 V CA -0.611 61.757 62.300 0.113 0.000 0.863 81 V CB 1.803 33.751 31.823 0.208 0.000 0.999 81 V HN 0.583 nan 8.190 nan 0.000 0.423 82 V N 6.201 126.193 119.914 0.129 0.000 2.539 82 V HA 0.555 4.675 4.120 -0.000 0.000 0.292 82 V C 0.089 176.262 176.094 0.130 0.000 1.045 82 V CA -0.413 61.945 62.300 0.097 0.000 0.945 82 V CB 1.682 33.546 31.823 0.068 0.000 0.993 82 V HN 0.808 nan 8.190 nan 0.000 0.464 83 I N 1.327 121.939 120.570 0.069 0.000 2.693 83 I HA 0.673 4.843 4.170 -0.000 0.000 0.303 83 I C 0.550 176.694 176.117 0.046 0.000 1.025 83 I CA -0.621 60.706 61.300 0.045 0.000 1.086 83 I CB 1.910 39.889 38.000 -0.036 0.000 1.268 83 I HN 0.639 nan 8.210 nan 0.000 0.440 84 N N 2.770 121.502 118.700 0.052 0.000 3.667 84 N HA -0.406 4.334 4.740 -0.000 0.000 0.216 84 N C 1.254 176.796 175.510 0.053 0.000 0.363 84 N CA 3.140 56.219 53.050 0.048 0.000 2.308 84 N CB -1.255 37.250 38.487 0.029 0.000 1.474 84 N HN 1.553 nan 8.380 nan 0.000 0.359 85 A N -0.484 122.361 122.820 0.042 0.000 2.617 85 A HA -0.323 3.997 4.320 -0.000 0.000 0.236 85 A C 1.913 179.517 177.584 0.033 0.000 0.514 85 A CA 4.011 56.070 52.037 0.037 0.000 1.126 85 A CB -2.363 16.660 19.000 0.040 0.000 1.393 85 A HN 1.902 nan 8.150 nan 0.000 0.693 86 A N -1.532 121.310 122.820 0.036 0.000 2.131 86 A HA -0.151 4.169 4.320 -0.000 0.000 0.224 86 A C 1.510 179.110 177.584 0.026 0.000 1.172 86 A CA 2.623 54.679 52.037 0.031 0.000 0.672 86 A CB -0.467 18.555 19.000 0.036 0.000 0.815 86 A HN 1.347 nan 8.150 nan 0.000 0.477 87 Q N -1.479 118.337 119.800 0.026 0.000 2.112 87 Q HA 0.377 4.717 4.340 -0.000 0.000 0.222 87 Q C 0.016 176.029 176.000 0.022 0.000 0.798 87 Q CA 0.063 55.880 55.803 0.023 0.000 1.060 87 Q CB 0.068 28.819 28.738 0.021 0.000 1.184 87 Q HN 0.268 nan 8.270 nan 0.000 0.475 88 V N 1.879 121.807 119.914 0.024 0.000 2.484 88 V HA 0.170 4.290 4.120 -0.000 0.000 0.276 88 V C 0.389 176.496 176.094 0.021 0.000 0.976 88 V CA -0.027 62.288 62.300 0.023 0.000 1.141 88 V CB -0.892 30.946 31.823 0.026 0.000 0.975 88 V HN 0.498 nan 8.190 nan 0.000 0.466 89 A N 7.251 130.083 122.820 0.019 0.000 2.592 89 A HA 0.179 4.499 4.320 -0.000 0.000 0.250 89 A C -0.324 177.271 177.584 0.017 0.000 1.017 89 A CA 0.425 52.472 52.037 0.017 0.000 0.794 89 A CB -0.226 18.783 19.000 0.016 0.000 0.917 89 A HN 1.096 nan 8.150 nan 0.000 0.515 90 L N 2.973 124.206 121.223 0.017 0.000 2.334 90 L HA 0.585 4.925 4.340 -0.000 0.000 0.273 90 L C 0.554 177.434 176.870 0.016 0.000 1.013 90 L CA 0.264 55.114 54.840 0.018 0.000 0.816 90 L CB 2.241 44.312 42.059 0.020 0.000 1.278 90 L HN 0.733 nan 8.230 nan 0.000 0.431 91 T N 2.518 117.081 114.554 0.015 0.000 2.918 91 T HA 0.419 4.769 4.350 -0.000 0.000 0.283 91 T C 1.164 175.872 174.700 0.013 0.000 1.001 91 T CA 0.272 62.380 62.100 0.013 0.000 1.041 91 T CB 1.320 70.195 68.868 0.012 0.000 1.028 91 T HN 0.937 nan 8.240 nan 0.000 0.511 92 G N 2.344 111.151 108.800 0.012 0.000 3.402 92 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.366 92 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.366 92 G C 0.073 174.980 174.900 0.013 0.000 2.133 92 G CA 1.322 46.429 45.100 0.011 0.000 2.415 92 G HN 0.611 nan 8.290 nan 0.000 0.910 93 K N 0.292 120.700 120.400 0.015 0.000 2.575 93 K HA 0.490 4.810 4.320 -0.000 0.000 0.236 93 K C 0.479 177.091 176.600 0.020 0.000 0.976 93 K CA 0.210 56.506 56.287 0.016 0.000 0.985 93 K CB 1.611 34.120 32.500 0.017 0.000 1.198 93 K HN 0.589 nan 8.250 nan 0.000 0.464 94 K N 1.616 122.028 120.400 0.019 0.000 2.358 94 K HA 0.136 4.456 4.320 -0.000 0.000 0.197 94 K C 0.066 176.680 176.600 0.023 0.000 1.025 94 K CA 0.166 56.466 56.287 0.023 0.000 1.104 94 K CB 0.259 32.771 32.500 0.021 0.000 0.855 94 K HN 0.226 nan 8.250 nan 0.000 0.531 95 L N 2.259 123.494 121.223 0.020 0.000 2.872 95 L HA 0.268 4.608 4.340 -0.000 0.000 0.245 95 L C -0.550 176.332 176.870 0.020 0.000 1.211 95 L CA -0.077 54.775 54.840 0.019 0.000 1.013 95 L CB -0.105 41.963 42.059 0.015 0.000 1.326 95 L HN 0.383 nan 8.230 nan 0.000 0.525 96 D N -3.945 116.469 120.400 0.025 0.000 3.924 96 D HA -0.004 4.636 4.640 -0.000 0.000 0.371 96 D C 0.206 176.526 176.300 0.032 0.000 1.595 96 D CA 0.198 54.214 54.000 0.027 0.000 0.920 96 D CB 0.468 41.281 40.800 0.022 0.000 1.494 96 D HN -0.101 nan 8.370 nan 0.000 0.574 97 D N 0.184 120.603 120.400 0.031 0.000 4.595 97 D HA -0.308 4.332 4.640 -0.000 0.000 0.264 97 D C -0.127 176.199 176.300 0.044 0.000 0.517 97 D CA 2.978 56.998 54.000 0.033 0.000 1.451 97 D CB -0.854 39.962 40.800 0.026 0.000 0.886 97 D HN 0.334 nan 8.370 nan 0.000 0.361 98 K N -0.166 120.260 120.400 0.044 0.000 2.319 98 K HA 0.311 4.631 4.320 -0.000 0.000 0.277 98 K C -1.059 175.586 176.600 0.074 0.000 1.111 98 K CA 0.305 56.625 56.287 0.056 0.000 1.093 98 K CB 0.339 32.868 32.500 0.048 0.000 0.910 98 K HN 0.202 nan 8.250 nan 0.000 0.452 99 V N 6.087 126.058 119.914 0.095 0.000 2.383 99 V HA 0.024 4.144 4.120 -0.000 0.000 0.264 99 V C -0.682 175.523 176.094 0.185 0.000 1.001 99 V CA -1.004 61.363 62.300 0.111 0.000 0.828 99 V CB 0.360 32.233 31.823 0.084 0.000 1.069 99 V HN 0.558 nan 8.190 nan 0.000 0.451 100 Y N 3.655 123.979 120.300 0.041 0.000 2.688 100 Y HA -0.002 4.548 4.550 0.000 0.000 0.338 100 Y C 1.160 177.098 175.900 0.064 0.000 1.181 100 Y CA 0.635 58.767 58.100 0.054 0.000 1.944 100 Y CB -0.710 37.771 38.460 0.035 0.000 1.925 100 Y HN 0.623 nan 8.280 nan 0.000 0.405 101 T N 6.036 120.782 114.554 0.321 0.000 2.902 101 T HA 0.365 4.715 4.350 -0.000 0.000 0.301 101 T C -0.171 174.705 174.700 0.293 0.000 1.012 101 T CA -0.433 61.812 62.100 0.241 0.000 1.151 101 T CB -0.021 69.031 68.868 0.308 0.000 0.946 101 T HN 0.750 nan 8.240 nan 0.000 0.542 102 R N 3.540 124.093 120.500 0.088 0.000 2.515 102 R HA 0.479 4.819 4.340 -0.000 0.000 0.291 102 R C -1.823 174.465 176.300 -0.020 0.000 1.046 102 R CA -0.973 55.187 56.100 0.100 0.000 0.914 102 R CB 0.592 30.790 30.300 -0.169 0.000 1.191 102 R HN 0.416 nan 8.270 nan 0.000 0.435 103 Y N 1.336 121.633 120.300 -0.005 0.000 2.387 103 Y HA 0.430 4.980 4.550 -0.000 0.000 0.330 103 Y C 1.132 177.009 175.900 -0.039 0.000 1.133 103 Y CA -0.223 57.857 58.100 -0.032 0.000 1.152 103 Y CB 2.182 40.627 38.460 -0.025 0.000 1.215 103 Y HN 0.815 nan 8.280 nan 0.000 0.466 104 T N -1.312 113.230 114.554 -0.020 0.000 2.861 104 T HA 0.590 4.940 4.350 -0.000 0.000 0.265 104 T C 0.871 175.556 174.700 -0.027 0.000 1.104 104 T CA -0.460 61.618 62.100 -0.036 0.000 0.987 104 T CB -0.333 68.479 68.868 -0.093 0.000 2.051 104 T HN 0.798 nan 8.240 nan 0.000 0.570 105 G N -0.024 108.748 108.800 -0.047 0.000 2.902 105 G HA2 0.165 4.125 3.960 -0.000 0.000 0.240 105 G HA3 0.165 4.125 3.960 -0.000 0.000 0.240 105 G C -0.204 174.654 174.900 -0.071 0.000 1.244 105 G CA -0.077 45.006 45.100 -0.027 0.000 0.862 105 G HN 0.897 nan 8.290 nan 0.000 0.603 106 Y N -0.488 119.830 120.300 0.029 0.000 3.083 106 Y HA -0.078 4.472 4.550 -0.000 0.000 0.350 106 Y C 1.052 176.979 175.900 0.044 0.000 1.266 106 Y CA 0.264 58.384 58.100 0.034 0.000 1.594 106 Y CB 0.274 38.748 38.460 0.023 0.000 1.179 106 Y HN 0.414 nan 8.280 nan 0.000 0.602 107 Q N 5.341 124.653 119.800 -0.813 0.000 2.871 107 Q HA 0.184 4.524 4.340 -0.000 0.000 0.218 107 Q C 0.660 176.002 176.000 -1.097 0.000 1.204 107 Q CA 0.886 56.261 55.803 -0.714 0.000 0.922 107 Q CB -0.559 28.106 28.738 -0.121 0.000 1.751 107 Q HN 0.798 nan 8.270 nan 0.000 0.476 108 G N 0.216 108.139 108.800 -1.462 0.000 3.102 108 G HA2 0.355 4.315 3.960 -0.000 0.000 0.264 108 G HA3 0.355 4.315 3.960 -0.000 0.000 0.264 108 G C 0.807 175.565 174.900 -0.237 0.000 0.788 108 G CA -0.132 44.679 45.100 -0.481 0.000 2.029 108 G HN 0.637 nan 8.290 nan 0.000 0.608 109 G N 1.074 109.779 108.800 -0.159 0.000 2.305 109 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 109 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 109 G C 0.652 175.478 174.900 -0.122 0.000 1.036 109 G CA 0.111 45.170 45.100 -0.067 0.000 0.887 109 G HN 0.727 nan 8.290 nan 0.000 0.505 110 L N 0.035 121.154 121.223 -0.172 0.000 2.821 110 L HA 0.157 4.497 4.340 -0.000 0.000 0.239 110 L C 1.579 178.199 176.870 -0.416 0.000 1.391 110 L CA 0.765 55.472 54.840 -0.223 0.000 1.231 110 L CB -0.650 41.290 42.059 -0.199 0.000 1.598 110 L HN 0.559 nan 8.230 nan 0.000 0.428 111 K N -0.959 119.167 120.400 -0.456 0.000 3.100 111 K HA 0.173 4.493 4.320 -0.000 0.000 0.256 111 K C 0.030 176.099 176.600 -0.884 0.000 1.146 111 K CA -0.271 55.436 56.287 -0.966 0.000 1.233 111 K CB -0.483 32.008 32.500 -0.014 0.000 1.226 111 K HN 0.017 nan 8.250 nan 0.000 0.442 112 T N 3.012 117.083 114.554 -0.805 0.000 2.829 112 T HA 0.030 4.380 4.350 -0.000 0.000 0.293 112 T C -0.569 173.920 174.700 -0.352 0.000 0.970 112 T CA 0.054 61.883 62.100 -0.452 0.000 1.168 112 T CB 0.227 68.884 68.868 -0.351 0.000 0.911 112 T HN 0.501 nan 8.240 nan 0.000 0.535 113 E N 1.085 121.169 120.200 -0.193 0.000 2.307 113 E HA 0.528 4.878 4.350 -0.000 0.000 0.280 113 E C -0.568 175.998 176.600 -0.057 0.000 0.900 113 E CA -1.074 55.277 56.400 -0.082 0.000 0.790 113 E CB 1.272 30.994 29.700 0.037 0.000 1.261 113 E HN 0.524 nan 8.360 nan 0.000 0.405 114 T N -0.576 113.947 114.554 -0.052 0.000 2.906 114 T HA 0.816 5.166 4.350 -0.000 0.000 0.295 114 T C -0.054 174.663 174.700 0.029 0.000 1.061 114 T CA -0.742 61.343 62.100 -0.025 0.000 1.000 114 T CB 1.564 70.398 68.868 -0.057 0.000 1.103 114 T HN 0.682 nan 8.240 nan 0.000 0.486 115 A N 2.047 124.884 122.820 0.028 0.000 2.425 115 A HA 0.478 4.798 4.320 -0.000 0.000 0.242 115 A C 1.494 179.111 177.584 0.054 0.000 1.077 115 A CA -0.384 51.679 52.037 0.043 0.000 0.781 115 A CB 0.124 19.141 19.000 0.028 0.000 1.020 115 A HN 0.920 nan 8.150 nan 0.000 0.494 116 R N 0.343 120.879 120.500 0.061 0.000 2.075 116 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 116 R C 1.968 178.295 176.300 0.045 0.000 1.126 116 R CA 2.033 58.171 56.100 0.063 0.000 0.963 116 R CB -0.528 29.807 30.300 0.058 0.000 0.858 116 R HN 0.947 nan 8.270 nan 0.000 0.435 117 E N -0.508 119.712 120.200 0.034 0.000 2.267 117 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 117 E C 1.384 177.997 176.600 0.023 0.000 0.998 117 E CA 1.179 57.594 56.400 0.025 0.000 0.830 117 E CB -0.080 29.632 29.700 0.019 0.000 0.751 117 E HN 0.390 nan 8.360 nan 0.000 0.491 118 A N 0.892 123.727 122.820 0.025 0.000 2.066 118 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 118 A C 1.882 179.481 177.584 0.025 0.000 1.157 118 A CA 0.330 52.378 52.037 0.019 0.000 0.670 118 A CB -0.332 18.675 19.000 0.013 0.000 0.804 118 A HN 0.326 nan 8.150 nan 0.000 0.453 119 L N 0.956 122.203 121.223 0.041 0.000 2.869 119 L HA -0.037 4.303 4.340 -0.000 0.000 0.259 119 L C 1.420 178.308 176.870 0.031 0.000 1.162 119 L CA -0.011 54.860 54.840 0.053 0.000 0.975 119 L CB -0.521 41.582 42.059 0.073 0.000 1.217 119 L HN 0.286 nan 8.230 nan 0.000 0.418 120 S N -0.779 114.929 115.700 0.014 0.000 2.515 120 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 120 S C 1.738 176.322 174.600 -0.027 0.000 0.987 120 S CA 0.710 58.908 58.200 -0.003 0.000 0.936 120 S CB 0.154 63.352 63.200 -0.004 0.000 0.766 120 S HN 0.476 nan 8.310 nan 0.000 0.528 121 K N 0.816 121.205 120.400 -0.019 0.000 1.995 121 K HA 0.055 4.375 4.320 -0.000 0.000 0.217 121 K C 0.313 176.816 176.600 -0.162 0.000 1.030 121 K CA 0.723 56.971 56.287 -0.066 0.000 0.971 121 K CB -0.168 32.355 32.500 0.039 0.000 0.775 121 K HN 0.316 nan 8.250 nan 0.000 0.446 122 H N 1.193 120.250 119.070 -0.020 0.000 2.787 122 H HA 0.117 4.673 4.556 -0.000 0.000 0.275 122 H C -1.998 173.320 175.328 -0.016 0.000 1.183 122 H CA -1.600 54.433 56.048 -0.024 0.000 1.290 122 H CB 1.210 30.949 29.762 -0.037 0.000 1.438 122 H HN 0.210 nan 8.280 nan 0.000 0.487 123 P HA -0.087 nan 4.420 nan 0.000 0.217 123 P C 1.192 178.511 177.300 0.031 0.000 1.154 123 P CA 0.731 63.848 63.100 0.029 0.000 0.841 123 P CB 0.599 32.306 31.700 0.011 0.000 0.788 124 E N -0.409 119.804 120.200 0.022 0.000 2.169 124 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 124 E C 2.091 178.692 176.600 0.001 0.000 1.016 124 E CA 1.168 57.566 56.400 -0.003 0.000 0.817 124 E CB -0.625 29.054 29.700 -0.036 0.000 0.736 124 E HN 0.050 nan 8.360 nan 0.000 0.462 125 R N 0.338 120.845 120.500 0.012 0.000 2.070 125 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 125 R C 2.416 178.713 176.300 -0.005 0.000 1.138 125 R CA 1.370 57.452 56.100 -0.030 0.000 0.936 125 R CB -1.224 29.025 30.300 -0.084 0.000 0.839 125 R HN 0.262 nan 8.270 nan 0.000 0.429 126 V N 1.112 121.036 119.914 0.018 0.000 2.353 126 V HA -0.329 3.791 4.120 -0.000 0.000 0.260 126 V C 2.280 178.394 176.094 0.034 0.000 1.091 126 V CA 2.080 64.396 62.300 0.026 0.000 1.088 126 V CB -0.742 31.103 31.823 0.037 0.000 0.672 126 V HN 0.098 nan 8.190 nan 0.000 0.455 127 I N 0.002 120.597 120.570 0.042 0.000 2.130 127 I HA -0.102 4.068 4.170 -0.000 0.000 0.234 127 I C 2.465 178.647 176.117 0.107 0.000 1.067 127 I CA 1.449 62.783 61.300 0.057 0.000 1.339 127 I CB -0.687 37.340 38.000 0.045 0.000 1.073 127 I HN 0.311 nan 8.210 nan 0.000 0.405 128 E N 0.187 120.464 120.200 0.128 0.000 2.144 128 E HA -0.333 4.017 4.350 -0.000 0.000 0.243 128 E C 1.479 178.300 176.600 0.369 0.000 1.043 128 E CA 2.156 58.721 56.400 0.274 0.000 0.952 128 E CB -0.864 28.976 29.700 0.233 0.000 0.849 128 E HN 0.614 nan 8.360 nan 0.000 0.522 129 H N -0.371 118.726 119.070 0.045 0.000 4.196 129 H HA 0.140 4.696 4.556 -0.000 0.000 0.236 129 H C 0.568 175.844 175.328 -0.088 0.000 1.023 129 H CA -0.031 55.968 56.048 -0.083 0.000 1.251 129 H CB -0.081 29.468 29.762 -0.355 0.000 1.343 129 H HN 0.254 nan 8.280 nan 0.000 0.815 130 A N -0.426 122.451 122.820 0.096 0.000 2.212 130 A HA 0.074 4.394 4.320 -0.000 0.000 0.169 130 A C 1.703 179.315 177.584 0.047 0.000 1.802 130 A CA -0.140 51.921 52.037 0.040 0.000 1.344 130 A CB 0.141 19.161 19.000 0.034 0.000 1.566 130 A HN 0.228 nan 8.150 nan 0.000 0.419 131 V N -0.631 119.350 119.914 0.111 0.000 2.300 131 V HA -0.018 4.102 4.120 -0.000 0.000 0.241 131 V C 2.037 178.167 176.094 0.060 0.000 1.034 131 V CA 2.018 64.381 62.300 0.106 0.000 1.021 131 V CB -0.763 31.170 31.823 0.183 0.000 0.662 131 V HN 0.553 nan 8.190 nan 0.000 0.458 132 F N 2.205 122.064 119.950 -0.152 0.000 2.063 132 F HA -0.261 4.266 4.527 0.000 0.000 0.298 132 F C 2.210 177.824 175.800 -0.309 0.000 1.105 132 F CA 2.012 59.674 58.000 -0.563 0.000 1.215 132 F CB -1.099 37.177 39.000 -1.205 0.000 0.972 132 F HN 0.198 nan 8.300 nan 0.000 0.483 133 G N 0.179 108.922 108.800 -0.095 0.000 2.562 133 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.223 133 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.223 133 G C 1.417 176.201 174.900 -0.193 0.000 1.102 133 G CA 1.455 46.470 45.100 -0.142 0.000 0.742 133 G HN 0.415 nan 8.290 nan 0.000 0.587 134 M N -0.248 119.250 119.600 -0.170 0.000 2.435 134 M HA 0.311 4.791 4.480 -0.000 0.000 0.265 134 M C 1.010 177.187 176.300 -0.205 0.000 1.104 134 M CA 0.325 55.535 55.300 -0.151 0.000 1.140 134 M CB -0.596 31.951 32.600 -0.089 0.000 1.372 134 M HN 0.028 nan 8.290 nan 0.000 0.456 135 L N 1.270 122.313 121.223 -0.301 0.000 2.418 135 L HA 0.330 4.670 4.340 -0.000 0.000 0.265 135 L C -1.979 174.643 176.870 -0.414 0.000 1.143 135 L CA -2.073 52.575 54.840 -0.319 0.000 0.809 135 L CB -0.606 41.268 42.059 -0.308 0.000 1.124 135 L HN -0.095 nan 8.230 nan 0.000 0.456 136 P HA -0.084 nan 4.420 nan 0.000 0.269 136 P C 0.129 177.237 177.300 -0.320 0.000 1.200 136 P CA 0.094 63.044 63.100 -0.249 0.000 0.779 136 P CB 0.627 32.227 31.700 -0.165 0.000 0.841 137 K N 1.176 121.442 120.400 -0.224 0.000 2.186 137 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 137 K C 1.404 177.948 176.600 -0.093 0.000 1.052 137 K CA 0.683 56.861 56.287 -0.181 0.000 0.965 137 K CB -0.494 31.936 32.500 -0.118 0.000 0.746 137 K HN 0.667 nan 8.250 nan 0.000 0.457 138 G N 0.905 109.659 108.800 -0.076 0.000 2.277 138 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.379 138 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.379 138 G C 0.697 175.593 174.900 -0.008 0.000 1.354 138 G CA -0.098 44.980 45.100 -0.036 0.000 1.158 138 G HN 0.263 nan 8.290 nan 0.000 0.629 139 R N -1.000 119.500 120.500 -0.001 0.000 2.052 139 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 139 R C 2.711 179.022 176.300 0.019 0.000 1.145 139 R CA 1.274 57.384 56.100 0.017 0.000 0.952 139 R CB -0.686 29.621 30.300 0.012 0.000 0.847 139 R HN 0.711 nan 8.270 nan 0.000 0.431 140 Q N 0.625 120.425 119.800 0.000 0.000 2.045 140 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 140 Q C 2.071 178.067 176.000 -0.006 0.000 0.991 140 Q CA 2.171 57.970 55.803 -0.005 0.000 0.851 140 Q CB -0.489 28.236 28.738 -0.022 0.000 0.911 140 Q HN 0.410 nan 8.270 nan 0.000 0.418 141 G N 0.752 109.529 108.800 -0.037 0.000 2.553 141 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 141 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 141 G C 1.403 176.322 174.900 0.032 0.000 1.195 141 G CA 1.154 46.207 45.100 -0.078 0.000 0.779 141 G HN 0.359 nan 8.290 nan 0.000 0.577 142 R N 0.477 121.041 120.500 0.107 0.000 2.115 142 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 142 R C 2.968 179.401 176.300 0.222 0.000 1.133 142 R CA 1.545 57.810 56.100 0.275 0.000 0.935 142 R CB -0.653 29.753 30.300 0.176 0.000 0.853 142 R HN 0.377 nan 8.270 nan 0.000 0.433 143 A N 0.404 123.295 122.820 0.117 0.000 2.178 143 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 143 A C 2.016 179.643 177.584 0.072 0.000 1.157 143 A CA 1.055 53.144 52.037 0.086 0.000 0.689 143 A CB -0.337 18.696 19.000 0.054 0.000 0.787 143 A HN 0.250 nan 8.150 nan 0.000 0.465 144 M N -2.444 117.202 119.600 0.077 0.000 2.102 144 M HA -0.072 4.408 4.480 -0.000 0.000 0.259 144 M C 2.160 178.519 176.300 0.099 0.000 1.083 144 M CA 1.631 56.945 55.300 0.024 0.000 1.141 144 M CB -0.560 32.031 32.600 -0.015 0.000 1.318 144 M HN 0.592 nan 8.290 nan 0.000 0.421 145 H N 0.777 119.921 119.070 0.123 0.000 2.459 145 H HA -0.201 4.355 4.556 -0.000 0.000 0.284 145 H C 1.556 176.917 175.328 0.056 0.000 1.131 145 H CA 2.164 58.320 56.048 0.179 0.000 1.141 145 H CB -0.813 29.156 29.762 0.345 0.000 1.345 145 H HN 0.350 nan 8.280 nan 0.000 0.491 146 T N 0.343 114.945 114.554 0.080 0.000 2.452 146 T HA -0.242 4.108 4.350 -0.000 0.000 0.251 146 T C 1.959 176.653 174.700 -0.010 0.000 1.232 146 T CA 2.014 64.127 62.100 0.023 0.000 1.226 146 T CB -0.277 68.634 68.868 0.071 0.000 0.864 146 T HN 0.491 nan 8.240 nan 0.000 0.399 147 R N 0.836 121.271 120.500 -0.107 0.000 2.330 147 R HA -0.160 4.180 4.340 -0.000 0.000 0.271 147 R C 0.928 177.141 176.300 -0.145 0.000 1.206 147 R CA 0.519 56.445 56.100 -0.290 0.000 1.032 147 R CB -1.037 28.706 30.300 -0.928 0.000 0.881 147 R HN 0.336 nan 8.270 nan 0.000 0.489 148 L N 1.949 123.114 121.223 -0.097 0.000 2.313 148 L HA 0.112 4.452 4.340 -0.000 0.000 0.282 148 L C -0.559 176.285 176.870 -0.044 0.000 1.092 148 L CA 0.377 55.176 54.840 -0.069 0.000 0.831 148 L CB 0.708 42.741 42.059 -0.043 0.000 1.159 148 L HN -0.162 nan 8.230 nan 0.000 0.442 149 K N 5.907 126.318 120.400 0.018 0.000 2.572 149 K HA 0.383 4.703 4.320 -0.000 0.000 0.244 149 K C -1.311 175.331 176.600 0.069 0.000 0.965 149 K CA -0.598 55.729 56.287 0.068 0.000 0.943 149 K CB 1.792 34.453 32.500 0.268 0.000 1.154 149 K HN 0.423 nan 8.250 nan 0.000 0.447 150 V N 3.094 122.945 119.914 -0.105 0.000 2.539 150 V HA 0.381 4.501 4.120 -0.000 0.000 0.292 150 V C -0.740 175.187 176.094 -0.278 0.000 1.045 150 V CA -0.639 61.615 62.300 -0.076 0.000 0.945 150 V CB 0.500 32.286 31.823 -0.061 0.000 0.993 150 V HN 0.499 nan 8.190 nan 0.000 0.464 151 Y N 1.782 122.093 120.300 0.017 0.000 2.329 151 Y HA 0.538 5.088 4.550 -0.000 0.000 0.328 151 Y C 0.973 176.885 175.900 0.021 0.000 0.992 151 Y CA -0.288 57.825 58.100 0.020 0.000 1.151 151 Y CB 1.843 40.311 38.460 0.013 0.000 1.150 151 Y HN 0.683 nan 8.280 nan 0.000 0.450 152 A N 2.985 125.887 122.820 0.137 0.000 1.958 152 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 152 A C 2.138 179.797 177.584 0.126 0.000 1.178 152 A CA 2.202 54.299 52.037 0.101 0.000 0.642 152 A CB -1.151 17.888 19.000 0.066 0.000 0.816 152 A HN 1.006 nan 8.150 nan 0.000 0.453 153 G N -1.067 107.847 108.800 0.191 0.000 2.470 153 G HA2 0.054 4.014 3.960 -0.000 0.000 0.173 153 G HA3 0.054 4.014 3.960 -0.000 0.000 0.173 153 G C 0.728 175.679 174.900 0.085 0.000 1.515 153 G CA 1.939 47.180 45.100 0.236 0.000 0.889 153 G HN 0.620 nan 8.290 nan 0.000 0.467 154 E N -3.963 116.217 120.200 -0.033 0.000 2.201 154 E HA 0.040 4.390 4.350 -0.000 0.000 0.271 154 E C 1.503 178.002 176.600 -0.168 0.000 1.080 154 E CA 0.780 57.130 56.400 -0.082 0.000 1.952 154 E CB -0.573 29.075 29.700 -0.087 0.000 3.129 154 E HN 0.415 nan 8.360 nan 0.000 1.052 155 T N -0.452 113.945 114.554 -0.263 0.000 3.234 155 T HA 0.034 4.384 4.350 -0.000 0.000 0.235 155 T C 1.242 175.840 174.700 -0.171 0.000 0.971 155 T CA 1.089 63.102 62.100 -0.143 0.000 1.292 155 T CB -0.574 68.273 68.868 -0.035 0.000 0.994 155 T HN 0.243 nan 8.240 nan 0.000 0.412 156 H N 1.904 120.990 119.070 0.028 0.000 2.330 156 H HA -0.146 4.410 4.556 0.000 0.000 0.278 156 H C -0.558 174.708 175.328 -0.104 0.000 1.141 156 H CA 2.520 58.569 56.048 0.002 0.000 1.145 156 H CB -2.500 27.271 29.762 0.015 0.000 1.363 156 H HN 0.409 nan 8.280 nan 0.000 0.468 157 P HA -0.155 nan 4.420 nan 0.000 0.220 157 P C 0.892 177.822 177.300 -0.617 0.000 1.144 157 P CA 1.294 64.077 63.100 -0.529 0.000 0.808 157 P CB -0.359 31.119 31.700 -0.371 0.000 0.763 158 H N -1.467 117.477 119.070 -0.210 0.000 2.738 158 H HA 0.070 4.626 4.556 -0.000 0.000 0.289 158 H C 1.470 176.705 175.328 -0.156 0.000 1.106 158 H CA 0.548 56.504 56.048 -0.153 0.000 1.225 158 H CB -0.427 29.283 29.762 -0.086 0.000 1.292 158 H HN 0.206 nan 8.280 nan 0.000 0.651 159 S N 0.348 115.934 115.700 -0.190 0.000 2.339 159 S HA 0.038 4.508 4.470 -0.000 0.000 0.213 159 S C 2.238 176.784 174.600 -0.090 0.000 1.033 159 S CA 0.482 58.616 58.200 -0.111 0.000 0.950 159 S CB 0.087 63.232 63.200 -0.090 0.000 0.893 159 S HN 0.546 nan 8.310 nan 0.000 0.492 160 A N 1.169 123.913 122.820 -0.127 0.000 2.255 160 A HA 0.081 4.401 4.320 -0.000 0.000 0.206 160 A C 0.418 178.008 177.584 0.011 0.000 1.193 160 A CA 0.339 52.405 52.037 0.049 0.000 0.794 160 A CB -0.265 18.914 19.000 0.298 0.000 0.794 160 A HN 0.538 nan 8.150 nan 0.000 0.481 161 Q N -0.707 119.064 119.800 -0.048 0.000 2.348 161 Q HA 0.572 4.912 4.340 -0.000 0.000 0.265 161 Q C -0.490 175.496 176.000 -0.024 0.000 0.998 161 Q CA -0.263 55.545 55.803 0.010 0.000 0.831 161 Q CB 1.431 30.236 28.738 0.111 0.000 1.251 161 Q HN 0.419 nan 8.270 nan 0.000 0.456 162 K N 0.135 120.473 120.400 -0.103 0.000 2.954 162 K HA 0.096 4.416 4.320 -0.000 0.000 0.181 162 K C -1.865 174.641 176.600 -0.157 0.000 2.022 162 K CA -0.202 56.018 56.287 -0.112 0.000 1.440 162 K CB -0.346 32.078 32.500 -0.127 0.000 2.298 162 K HN 0.455 nan 8.250 nan 0.000 0.597 163 P HA -0.065 nan 4.420 nan 0.000 0.293 163 P C -0.398 176.814 177.300 -0.146 0.000 1.285 163 P CA 0.235 63.154 63.100 -0.301 0.000 0.775 163 P CB 0.119 31.445 31.700 -0.624 0.000 1.351 164 Q N -0.791 118.968 119.800 -0.068 0.000 2.700 164 Q HA 0.259 4.599 4.340 -0.000 0.000 0.232 164 Q C 0.161 176.253 176.000 0.152 0.000 1.110 164 Q CA 0.105 55.943 55.803 0.057 0.000 1.026 164 Q CB -0.305 28.501 28.738 0.115 0.000 1.311 164 Q HN 0.396 nan 8.270 nan 0.000 0.583 165 V N -2.774 117.251 119.914 0.185 0.000 5.223 165 V HA 0.172 4.292 4.120 -0.000 0.000 0.464 165 V C -0.130 176.063 176.094 0.166 0.000 1.431 165 V CA -0.529 61.921 62.300 0.250 0.000 2.440 165 V CB -0.859 31.096 31.823 0.220 0.000 0.360 165 V HN 0.576 nan 8.190 nan 0.000 0.492 166 L N 1.015 122.323 121.223 0.143 0.000 2.479 166 L HA 0.448 4.788 4.340 -0.000 0.000 0.270 166 L C 0.487 177.408 176.870 0.086 0.000 1.236 166 L CA 0.347 55.244 54.840 0.096 0.000 0.823 166 L CB 0.542 42.649 42.059 0.079 0.000 1.098 166 L HN 0.541 nan 8.230 nan 0.000 0.500 167 K N 0.385 120.824 120.400 0.065 0.000 2.208 167 K HA 0.495 4.815 4.320 -0.000 0.000 0.247 167 K C -0.625 176.001 176.600 0.043 0.000 0.953 167 K CA -0.365 55.956 56.287 0.056 0.000 0.837 167 K CB 1.574 34.105 32.500 0.051 0.000 1.131 167 K HN 0.661 nan 8.250 nan 0.000 0.431 168 T N 0.357 114.934 114.554 0.038 0.000 4.200 168 T HA 0.129 4.479 4.350 -0.000 0.000 0.210 168 T C -0.618 174.099 174.700 0.029 0.000 0.898 168 T CA -0.902 61.218 62.100 0.032 0.000 1.549 168 T CB -0.374 68.514 68.868 0.033 0.000 0.757 168 T HN 0.676 nan 8.240 nan 0.000 0.613 169 Q N 1.000 120.816 119.800 0.027 0.000 2.714 169 Q HA 0.264 4.604 4.340 -0.000 0.000 0.269 169 Q C -1.751 174.263 176.000 0.023 0.000 1.189 169 Q CA -0.102 55.715 55.803 0.024 0.000 1.039 169 Q CB -0.578 28.173 28.738 0.022 0.000 1.339 169 Q HN 0.203 nan 8.270 nan 0.000 0.537 170 P HA -0.180 nan 4.420 nan 0.000 0.219 170 P C -0.344 176.968 177.300 0.021 0.000 0.910 170 P CA 1.198 64.310 63.100 0.021 0.000 1.033 170 P CB 0.076 31.787 31.700 0.018 0.000 0.630 171 L N 0.000 121.234 121.223 0.018 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.850 54.840 0.017 0.000 0.813 171 L CB 0.000 42.069 42.059 0.017 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502