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 3byw_1_C DATA FIRST_RESID 39 DATA SEQUENCE QSSVSWPQNG SLNSVSAPLX SYTPISFDAK IPVASVDKLR KDQDLILGTL DATA SEQUENCE PANSEDAGAR GLFVRANDDG LQITSHGELV LDLSKRELAQ LPADATIAIS DATA SEQUENCE ATEDETTAGI EGDDSTTETV ERDVRPIIXG IYTELESNAA ADLLNAGLNA DATA SEQUENCE HVEINSRFTS 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 175.957 176.000 -0.072 0.000 1.003 39 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 39 Q CB 0.000 28.687 28.738 -0.086 0.000 1.108 40 S N -0.087 115.568 115.700 -0.076 0.000 2.929 40 S HA 0.816 5.286 4.470 -0.000 0.000 0.311 40 S C -0.833 173.753 174.600 -0.024 0.000 1.213 40 S CA -0.735 57.443 58.200 -0.037 0.000 0.908 40 S CB 1.916 65.105 63.200 -0.018 0.000 1.287 40 S HN 0.434 nan 8.310 nan 0.000 0.594 41 S N -0.411 115.288 115.700 -0.001 0.000 2.548 41 S HA 0.732 5.202 4.470 -0.000 0.000 0.276 41 S C -1.551 173.068 174.600 0.031 0.000 1.129 41 S CA -0.552 57.657 58.200 0.015 0.000 0.931 41 S CB 1.464 64.672 63.200 0.015 0.000 1.068 41 S HN 0.864 nan 8.310 nan 0.000 0.480 42 V N 2.862 122.803 119.914 0.046 0.000 2.680 42 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 42 V C -0.080 176.066 176.094 0.087 0.000 1.052 42 V CA -0.523 61.816 62.300 0.066 0.000 0.908 42 V CB 2.009 33.873 31.823 0.068 0.000 1.001 42 V HN 0.942 nan 8.190 nan 0.000 0.431 43 S N 3.130 118.896 115.700 0.110 0.000 2.536 43 S HA 0.790 5.260 4.470 -0.000 0.000 0.287 43 S C -1.968 172.760 174.600 0.213 0.000 1.101 43 S CA -0.485 57.793 58.200 0.130 0.000 0.950 43 S CB 1.360 64.603 63.200 0.073 0.000 1.056 43 S HN 0.726 nan 8.310 nan 0.000 0.481 44 W N 4.441 125.747 121.300 0.009 0.000 3.217 44 W HA 0.633 5.293 4.660 -0.000 0.000 0.323 44 W C -2.740 173.783 176.519 0.008 0.000 1.216 44 W CA -1.368 55.982 57.345 0.009 0.000 1.194 44 W CB 0.427 29.893 29.460 0.010 0.000 1.397 44 W HN 0.597 nan 8.180 nan 0.000 0.537 45 P HA 0.249 nan 4.420 nan 0.000 0.272 45 P C -1.143 175.861 177.300 -0.492 0.000 1.240 45 P CA -0.153 62.120 63.100 -1.378 0.000 0.791 45 P CB 0.680 31.676 31.700 -1.173 0.000 0.978 46 Q N 1.455 121.069 119.800 -0.309 0.000 2.337 46 Q HA 0.235 4.575 4.340 -0.000 0.000 0.266 46 Q C -0.150 175.785 176.000 -0.109 0.000 1.023 46 Q CA -0.459 55.276 55.803 -0.115 0.000 0.829 46 Q CB 1.576 30.312 28.738 -0.004 0.000 1.306 46 Q HN 0.422 nan 8.270 nan 0.000 0.449 47 N N 1.014 119.666 118.700 -0.080 0.000 2.741 47 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 47 N C 0.434 175.901 175.510 -0.073 0.000 1.115 47 N CA 1.291 54.306 53.050 -0.059 0.000 0.724 47 N CB -0.952 37.515 38.487 -0.033 0.000 1.090 47 N HN 1.056 nan 8.380 nan 0.000 0.558 48 G N -1.053 107.681 108.800 -0.109 0.000 2.160 48 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 48 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 48 G C -0.185 174.650 174.900 -0.109 0.000 1.022 48 G CA 0.790 45.826 45.100 -0.107 0.000 0.741 48 G HN 1.016 nan 8.290 nan 0.000 0.508 49 S N -1.399 114.217 115.700 -0.141 0.000 2.541 49 S HA 0.667 5.137 4.470 -0.000 0.000 0.280 49 S C 0.539 175.052 174.600 -0.144 0.000 1.112 49 S CA -0.681 57.460 58.200 -0.099 0.000 0.925 49 S CB 1.409 64.584 63.200 -0.042 0.000 1.067 49 S HN 0.495 nan 8.310 nan 0.000 0.479 50 L N 3.496 124.687 121.223 -0.054 0.000 2.592 50 L HA 0.401 4.741 4.340 -0.000 0.000 0.227 50 L C 0.277 177.307 176.870 0.266 0.000 1.127 50 L CA 0.274 55.136 54.840 0.037 0.000 0.884 50 L CB -0.883 41.215 42.059 0.065 0.000 1.065 50 L HN 0.580 nan 8.230 nan 0.000 0.457 51 N N -0.262 118.548 118.700 0.184 0.000 2.353 51 N HA -0.058 4.682 4.740 -0.000 0.000 0.248 51 N C 0.348 176.083 175.510 0.376 0.000 1.240 51 N CA 0.336 53.515 53.050 0.215 0.000 0.862 51 N CB 0.266 38.833 38.487 0.133 0.000 1.086 51 N HN 0.050 nan 8.380 nan 0.000 0.453 52 S N 0.142 115.979 115.700 0.229 0.000 2.563 52 S HA 0.246 4.716 4.470 -0.000 0.000 0.284 52 S C 0.264 174.945 174.600 0.134 0.000 1.331 52 S CA -0.692 57.581 58.200 0.123 0.000 1.047 52 S CB 0.331 63.544 63.200 0.022 0.000 0.859 52 S HN 0.419 nan 8.310 nan 0.000 0.514 53 V N 0.114 120.073 119.914 0.075 0.000 2.525 53 V HA 0.596 4.716 4.120 -0.000 0.000 0.299 53 V C -0.071 176.038 176.094 0.026 0.000 1.034 53 V CA -0.852 61.503 62.300 0.091 0.000 0.863 53 V CB 1.464 33.396 31.823 0.182 0.000 0.999 53 V HN 0.678 nan 8.190 nan 0.000 0.423 54 S N 3.638 119.357 115.700 0.031 0.000 2.549 54 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 54 S C 0.621 175.242 174.600 0.035 0.000 1.320 54 S CA 0.305 58.518 58.200 0.022 0.000 1.058 54 S CB 1.248 64.464 63.200 0.027 0.000 0.882 54 S HN 1.662 nan 8.310 nan 0.000 0.498 55 A N 3.985 126.823 122.820 0.030 0.000 3.297 55 A HA 0.441 4.761 4.320 -0.000 0.000 0.304 55 A C -1.916 175.699 177.584 0.051 0.000 0.963 55 A CA -1.160 50.903 52.037 0.044 0.000 0.935 55 A CB -0.325 18.701 19.000 0.044 0.000 1.093 55 A HN 0.637 nan 8.150 nan 0.000 0.480 56 P HA 0.387 nan 4.420 nan 0.000 0.274 56 P C 0.044 177.397 177.300 0.089 0.000 1.231 56 P CA -0.276 62.864 63.100 0.066 0.000 0.790 56 P CB 1.019 32.758 31.700 0.065 0.000 0.951 60 Y N -1.928 118.401 120.300 0.049 0.000 2.677 60 Y HA 0.765 5.315 4.550 -0.000 0.000 0.334 60 Y C -0.809 175.119 175.900 0.047 0.000 1.196 60 Y CA -1.169 56.960 58.100 0.049 0.000 1.059 60 Y CB 0.590 39.101 38.460 0.085 0.000 1.315 60 Y HN 0.632 nan 8.280 nan 0.000 0.455 61 T N 4.313 118.985 114.554 0.196 0.000 2.767 61 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 61 T C -2.535 172.318 174.700 0.255 0.000 0.963 61 T CA -1.129 61.058 62.100 0.144 0.000 1.019 61 T CB 1.003 69.918 68.868 0.078 0.000 0.923 61 T HN 0.476 nan 8.240 nan 0.000 0.468 62 P HA 0.435 nan 4.420 nan 0.000 0.280 62 P C 0.857 178.235 177.300 0.129 0.000 1.272 62 P CA -0.739 62.504 63.100 0.238 0.000 0.819 62 P CB 1.252 33.097 31.700 0.242 0.000 1.122 63 I N -0.298 120.324 120.570 0.086 0.000 2.179 63 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 63 I C 1.219 177.364 176.117 0.047 0.000 1.088 63 I CA 1.825 63.156 61.300 0.052 0.000 1.357 63 I CB -0.330 37.684 38.000 0.023 0.000 1.051 63 I HN 0.476 nan 8.210 nan 0.000 0.409 64 S N -1.013 114.710 115.700 0.039 0.000 2.556 64 S HA 0.535 5.005 4.470 -0.000 0.000 0.271 64 S C -1.014 173.632 174.600 0.077 0.000 1.135 64 S CA -0.817 57.411 58.200 0.047 0.000 0.858 64 S CB 2.251 65.455 63.200 0.007 0.000 1.114 64 S HN 0.102 nan 8.310 nan 0.000 0.468 65 F N 1.981 121.910 119.950 -0.035 0.000 2.520 65 F HA 0.727 5.254 4.527 -0.000 0.000 0.322 65 F C -1.393 174.403 175.800 -0.007 0.000 1.103 65 F CA -0.308 57.670 58.000 -0.037 0.000 0.926 65 F CB 1.621 40.604 39.000 -0.029 0.000 1.154 65 F HN 0.950 nan 8.300 nan 0.000 0.453 66 D N 4.098 124.046 120.400 -0.754 0.000 2.753 66 D HA 0.709 5.349 4.640 -0.000 0.000 0.224 66 D C -1.867 174.036 176.300 -0.662 0.000 1.213 66 D CA -0.648 53.065 54.000 -0.479 0.000 0.833 66 D CB 1.863 42.585 40.800 -0.129 0.000 1.607 66 D HN 0.759 nan 8.370 nan 0.000 0.463 67 A N 1.272 123.901 122.820 -0.319 0.000 2.515 67 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 67 A C -1.272 176.283 177.584 -0.049 0.000 1.059 67 A CA -1.045 50.881 52.037 -0.184 0.000 0.698 67 A CB 1.677 20.652 19.000 -0.042 0.000 1.289 67 A HN 0.354 nan 8.150 nan 0.000 0.404 68 K N 1.656 122.035 120.400 -0.035 0.000 2.307 68 K HA 0.632 4.952 4.320 -0.000 0.000 0.263 68 K C -1.333 175.274 176.600 0.011 0.000 0.973 68 K CA -0.060 56.222 56.287 -0.008 0.000 0.846 68 K CB 1.356 33.845 32.500 -0.018 0.000 1.100 68 K HN 0.612 nan 8.250 nan 0.000 0.438 69 I N 4.856 125.442 120.570 0.026 0.000 2.439 69 I HA 0.222 4.392 4.170 -0.000 0.000 0.283 69 I C -2.359 173.775 176.117 0.027 0.000 1.023 69 I CA -2.425 58.895 61.300 0.034 0.000 1.100 69 I CB 2.200 40.232 38.000 0.053 0.000 1.238 69 I HN 0.157 nan 8.210 nan 0.000 0.445 70 P HA -0.045 nan 4.420 nan 0.000 0.265 70 P C 1.149 178.462 177.300 0.022 0.000 1.193 70 P CA -0.130 62.980 63.100 0.018 0.000 0.765 70 P CB 0.660 32.369 31.700 0.015 0.000 0.823 71 V N 1.392 121.318 119.914 0.020 0.000 2.759 71 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 71 V C 2.004 178.110 176.094 0.020 0.000 1.080 71 V CA 1.747 64.060 62.300 0.022 0.000 1.101 71 V CB -2.016 29.819 31.823 0.019 0.000 0.698 71 V HN 0.505 nan 8.190 nan 0.000 0.477 72 A N 0.733 123.564 122.820 0.017 0.000 2.131 72 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 72 A C 2.354 179.949 177.584 0.019 0.000 1.158 72 A CA 1.972 54.019 52.037 0.016 0.000 0.665 72 A CB -0.887 18.120 19.000 0.013 0.000 0.795 72 A HN 0.600 nan 8.150 nan 0.000 0.460 73 S N -0.462 115.252 115.700 0.023 0.000 2.500 73 S HA -0.105 4.365 4.470 -0.000 0.000 0.239 73 S C 1.839 176.455 174.600 0.028 0.000 0.989 73 S CA 1.223 59.439 58.200 0.027 0.000 0.951 73 S CB -0.522 62.697 63.200 0.033 0.000 0.759 73 S HN 0.920 nan 8.310 nan 0.000 0.523 74 V N 1.630 121.559 119.914 0.026 0.000 2.809 74 V HA -0.081 4.039 4.120 -0.000 0.000 0.256 74 V C 1.061 177.168 176.094 0.021 0.000 1.080 74 V CA 1.684 63.999 62.300 0.025 0.000 1.102 74 V CB -0.742 31.095 31.823 0.024 0.000 0.705 74 V HN 0.429 nan 8.190 nan 0.000 0.475 75 D N -1.114 119.297 120.400 0.019 0.000 2.368 75 D HA 0.129 4.768 4.640 -0.000 0.000 0.218 75 D C 1.338 177.648 176.300 0.017 0.000 1.112 75 D CA -0.026 53.984 54.000 0.016 0.000 0.834 75 D CB 0.040 40.848 40.800 0.013 0.000 0.953 75 D HN 0.312 nan 8.370 nan 0.000 0.505 76 K N 0.223 120.635 120.400 0.020 0.000 2.358 76 K HA 0.249 4.569 4.320 -0.000 0.000 0.200 76 K C 0.337 176.951 176.600 0.023 0.000 1.030 76 K CA -0.314 55.986 56.287 0.020 0.000 1.097 76 K CB 0.689 33.201 32.500 0.021 0.000 0.862 76 K HN 0.264 nan 8.250 nan 0.000 0.534 77 L N 2.113 123.351 121.223 0.024 0.000 2.461 77 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 77 L C 1.040 177.924 176.870 0.023 0.000 1.197 77 L CA -0.079 54.777 54.840 0.027 0.000 0.836 77 L CB 0.346 42.421 42.059 0.027 0.000 1.105 77 L HN -0.040 nan 8.230 nan 0.000 0.477 78 R N 1.527 122.042 120.500 0.024 0.000 2.827 78 R HA 0.079 4.419 4.340 -0.000 0.000 0.269 78 R C -0.316 175.994 176.300 0.016 0.000 1.048 78 R CA -0.679 55.433 56.100 0.020 0.000 1.173 78 R CB 0.082 30.395 30.300 0.022 0.000 1.070 78 R HN 0.336 nan 8.270 nan 0.000 0.498 79 K N 1.675 122.083 120.400 0.013 0.000 2.451 79 K HA -0.065 4.255 4.320 -0.000 0.000 0.280 79 K C 0.257 176.863 176.600 0.009 0.000 1.020 79 K CA 0.472 56.765 56.287 0.010 0.000 1.008 79 K CB 0.124 32.629 32.500 0.008 0.000 0.917 79 K HN 0.606 nan 8.250 nan 0.000 0.478 80 D N 1.018 121.423 120.400 0.008 0.000 3.077 80 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 80 D C -0.805 175.498 176.300 0.005 0.000 1.125 80 D CA 0.988 54.991 54.000 0.005 0.000 0.970 80 D CB -0.239 40.562 40.800 0.002 0.000 1.110 80 D HN 0.511 nan 8.370 nan 0.000 0.419 81 Q N -0.158 119.649 119.800 0.011 0.000 2.297 81 Q HA 0.480 4.820 4.340 -0.000 0.000 0.268 81 Q C 0.873 176.883 176.000 0.017 0.000 1.045 81 Q CA -0.147 55.664 55.803 0.014 0.000 0.861 81 Q CB 1.567 30.318 28.738 0.022 0.000 1.344 81 Q HN 0.230 nan 8.270 nan 0.000 0.452 82 D N -0.773 119.638 120.400 0.018 0.000 2.500 82 D HA 0.054 4.694 4.640 -0.000 0.000 0.218 82 D C 0.073 176.399 176.300 0.044 0.000 1.140 82 D CA -0.315 53.700 54.000 0.025 0.000 0.830 82 D CB 0.137 40.946 40.800 0.015 0.000 1.055 82 D HN 0.206 nan 8.370 nan 0.000 0.512 83 L N 1.858 123.113 121.223 0.054 0.000 2.515 83 L HA 0.268 4.608 4.340 -0.000 0.000 0.281 83 L C 0.821 177.747 176.870 0.093 0.000 1.131 83 L CA 0.071 54.966 54.840 0.091 0.000 0.905 83 L CB -0.111 42.014 42.059 0.110 0.000 1.246 83 L HN 0.031 nan 8.230 nan 0.000 0.463 84 I N 3.977 124.603 120.570 0.093 0.000 2.235 84 I HA -0.056 4.114 4.170 -0.000 0.000 0.241 84 I C 0.419 176.597 176.117 0.101 0.000 1.085 84 I CA 0.790 62.141 61.300 0.085 0.000 1.378 84 I CB 0.030 38.075 38.000 0.076 0.000 1.076 84 I HN 0.443 nan 8.210 nan 0.000 0.415 85 L N 0.491 121.786 121.223 0.119 0.000 2.528 85 L HA 0.613 4.953 4.340 -0.000 0.000 0.267 85 L C -0.620 176.310 176.870 0.099 0.000 0.961 85 L CA -0.375 54.535 54.840 0.117 0.000 0.866 85 L CB 1.680 43.810 42.059 0.119 0.000 1.248 85 L HN -0.002 nan 8.230 nan 0.000 0.404 86 G N 1.101 109.982 108.800 0.135 0.000 2.453 86 G HA2 0.471 4.431 3.960 -0.000 0.000 0.323 86 G HA3 0.471 4.431 3.960 -0.000 0.000 0.323 86 G C -0.106 174.825 174.900 0.052 0.000 1.198 86 G CA -0.133 45.016 45.100 0.082 0.000 0.959 86 G HN 0.490 nan 8.290 nan 0.000 0.482 87 T N 0.514 114.899 114.554 -0.282 0.000 2.990 87 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 87 T C 0.593 175.330 174.700 0.062 0.000 1.041 87 T CA 0.351 62.347 62.100 -0.173 0.000 1.010 87 T CB -0.195 68.362 68.868 -0.518 0.000 1.003 87 T HN 0.191 nan 8.240 nan 0.000 0.499 88 L N 2.463 123.687 121.223 0.001 0.000 2.388 88 L HA 0.489 4.829 4.340 -0.000 0.000 0.264 88 L C -2.460 174.168 176.870 -0.404 0.000 0.998 88 L CA -2.629 52.170 54.840 -0.067 0.000 0.817 88 L CB 2.384 44.474 42.059 0.051 0.000 1.338 88 L HN -0.117 nan 8.230 nan 0.000 0.414 89 P HA 0.022 nan 4.420 nan 0.000 0.268 89 P C 0.422 177.532 177.300 -0.317 0.000 1.205 89 P CA -0.022 62.590 63.100 -0.815 0.000 0.771 89 P CB 1.046 32.412 31.700 -0.557 0.000 0.858 90 A N 3.857 126.541 122.820 -0.226 0.000 1.920 90 A HA -0.272 4.048 4.320 -0.000 0.000 0.229 90 A C 1.395 178.903 177.584 -0.127 0.000 1.516 90 A CA 2.236 54.199 52.037 -0.124 0.000 0.714 90 A CB -1.158 17.793 19.000 -0.080 0.000 0.845 90 A HN 0.716 nan 8.150 nan 0.000 0.493 91 N N -0.582 118.050 118.700 -0.115 0.000 2.886 91 N HA 0.256 4.996 4.740 -0.000 0.000 0.285 91 N C -0.585 174.874 175.510 -0.085 0.000 1.706 91 N CA 0.633 53.627 53.050 -0.094 0.000 0.904 91 N CB 0.574 39.018 38.487 -0.072 0.000 1.224 91 N HN 0.613 nan 8.380 nan 0.000 0.488 92 S N -0.565 115.080 115.700 -0.091 0.000 2.758 92 S HA 0.313 4.783 4.470 -0.000 0.000 0.292 92 S C 0.208 174.773 174.600 -0.058 0.000 1.131 92 S CA -0.747 57.411 58.200 -0.071 0.000 0.997 92 S CB 1.702 64.855 63.200 -0.078 0.000 1.111 92 S HN 0.301 nan 8.310 nan 0.000 0.552 93 E N 1.396 121.569 120.200 -0.045 0.000 2.614 93 E HA -0.097 4.253 4.350 -0.000 0.000 0.245 93 E C -0.563 176.009 176.600 -0.047 0.000 1.039 93 E CA 0.386 56.761 56.400 -0.041 0.000 0.948 93 E CB -0.421 29.260 29.700 -0.031 0.000 0.937 93 E HN 0.584 nan 8.360 nan 0.000 0.498 94 D N 3.362 123.728 120.400 -0.056 0.000 2.779 94 D HA -0.262 4.378 4.640 -0.000 0.000 0.223 94 D C 0.810 177.073 176.300 -0.062 0.000 1.227 94 D CA 0.700 54.660 54.000 -0.067 0.000 0.653 94 D CB -0.962 39.800 40.800 -0.064 0.000 0.973 94 D HN 0.583 nan 8.370 nan 0.000 0.402 95 A N 0.770 123.555 122.820 -0.059 0.000 1.908 95 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 95 A C 2.489 180.104 177.584 0.052 0.000 1.181 95 A CA 2.195 54.248 52.037 0.025 0.000 0.627 95 A CB -0.719 18.295 19.000 0.022 0.000 0.818 95 A HN 0.516 nan 8.150 nan 0.000 0.445 96 G N -0.683 108.021 108.800 -0.159 0.000 2.469 96 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.220 96 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.220 96 G C 1.525 176.403 174.900 -0.037 0.000 1.136 96 G CA 1.366 46.359 45.100 -0.179 0.000 0.759 96 G HN 0.941 nan 8.290 nan 0.000 0.562 97 A N -0.579 122.198 122.820 -0.072 0.000 2.218 97 A HA 0.368 4.688 4.320 -0.000 0.000 0.209 97 A C 2.289 179.723 177.584 -0.249 0.000 1.168 97 A CA 0.852 52.817 52.037 -0.120 0.000 0.804 97 A CB 0.015 18.944 19.000 -0.118 0.000 0.834 97 A HN 0.381 nan 8.150 nan 0.000 0.482 98 R N -1.355 119.047 120.500 -0.163 0.000 2.306 98 R HA 0.219 4.559 4.340 -0.000 0.000 0.183 98 R C 1.453 177.695 176.300 -0.096 0.000 0.937 98 R CA 0.478 56.426 56.100 -0.253 0.000 1.118 98 R CB -0.040 30.180 30.300 -0.132 0.000 1.224 98 R HN 0.363 nan 8.270 nan 0.000 0.597 99 G N 1.056 109.872 108.800 0.028 0.000 2.510 99 G HA2 0.432 4.392 3.960 -0.000 0.000 0.280 99 G HA3 0.432 4.392 3.960 -0.000 0.000 0.280 99 G C -1.125 173.586 174.900 -0.315 0.000 1.386 99 G CA -0.530 44.467 45.100 -0.172 0.000 1.047 99 G HN 0.053 nan 8.290 nan 0.000 0.527 100 L N -0.880 119.878 121.223 -0.775 0.000 2.341 100 L HA 0.782 5.122 4.340 -0.000 0.000 0.278 100 L C -1.622 174.606 176.870 -1.070 0.000 1.005 100 L CA -0.818 53.622 54.840 -0.666 0.000 0.818 100 L CB 1.373 43.039 42.059 -0.656 0.000 1.259 100 L HN 0.360 nan 8.230 nan 0.000 0.418 101 F N 3.865 123.763 119.950 -0.087 0.000 2.561 101 F HA 0.552 5.079 4.527 -0.000 0.000 0.313 101 F C -0.568 175.224 175.800 -0.014 0.000 1.126 101 F CA -0.883 57.093 58.000 -0.041 0.000 0.918 101 F CB 2.157 41.136 39.000 -0.036 0.000 1.199 101 F HN 0.010 nan 8.300 nan 0.000 0.444 102 V N 3.811 123.816 119.914 0.152 0.000 2.357 102 V HA 0.610 4.730 4.120 -0.000 0.000 0.284 102 V C -0.249 175.918 176.094 0.122 0.000 1.018 102 V CA -0.771 61.600 62.300 0.117 0.000 0.841 102 V CB 1.391 33.272 31.823 0.097 0.000 0.991 102 V HN 0.725 nan 8.190 nan 0.000 0.437 103 R N 2.879 123.437 120.500 0.096 0.000 2.750 103 R HA 0.884 5.224 4.340 -0.000 0.000 0.281 103 R C -0.840 175.490 176.300 0.048 0.000 0.972 103 R CA -0.708 55.434 56.100 0.070 0.000 0.912 103 R CB 2.595 32.926 30.300 0.052 0.000 1.187 103 R HN 0.758 nan 8.270 nan 0.000 0.464 104 A N 2.308 125.151 122.820 0.039 0.000 2.359 104 A HA 0.577 4.897 4.320 -0.000 0.000 0.303 104 A C -1.089 176.507 177.584 0.021 0.000 1.066 104 A CA -0.759 51.296 52.037 0.029 0.000 0.730 104 A CB 0.814 19.832 19.000 0.031 0.000 1.211 104 A HN 0.954 nan 8.150 nan 0.000 0.439 105 N N 0.422 119.131 118.700 0.015 0.000 3.387 105 N HA 0.455 5.195 4.740 -0.000 0.000 0.322 105 N C -0.206 175.309 175.510 0.008 0.000 1.588 105 N CA -0.741 52.314 53.050 0.009 0.000 0.778 105 N CB 0.552 39.041 38.487 0.004 0.000 1.883 105 N HN 0.254 nan 8.380 nan 0.000 0.628 106 D N -1.503 118.900 120.400 0.005 0.000 2.363 106 D HA -0.000 4.640 4.640 -0.000 0.000 0.226 106 D C -0.212 176.091 176.300 0.004 0.000 1.020 106 D CA 0.642 54.645 54.000 0.005 0.000 0.892 106 D CB -0.036 40.765 40.800 0.003 0.000 0.900 106 D HN 0.533 nan 8.370 nan 0.000 0.531 107 D N -0.749 119.653 120.400 0.004 0.000 2.358 107 D HA 0.285 4.925 4.640 -0.000 0.000 0.224 107 D C 0.856 177.161 176.300 0.008 0.000 1.123 107 D CA 0.460 54.463 54.000 0.004 0.000 0.833 107 D CB 0.017 40.818 40.800 0.001 0.000 0.946 107 D HN 0.233 nan 8.370 nan 0.000 0.505 108 G N 0.091 108.898 108.800 0.010 0.000 2.481 108 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.230 108 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.230 108 G C -0.868 174.043 174.900 0.019 0.000 1.210 108 G CA -0.257 44.851 45.100 0.014 0.000 0.936 108 G HN 0.399 nan 8.290 nan 0.000 0.583 109 L N 0.056 121.292 121.223 0.022 0.000 2.329 109 L HA 0.868 5.208 4.340 -0.000 0.000 0.279 109 L C -0.567 176.322 176.870 0.032 0.000 1.014 109 L CA -0.518 54.339 54.840 0.030 0.000 0.814 109 L CB 1.976 44.054 42.059 0.032 0.000 1.257 109 L HN 0.706 nan 8.230 nan 0.000 0.424 110 Q N 5.313 125.136 119.800 0.039 0.000 2.304 110 Q HA 0.612 4.952 4.340 -0.000 0.000 0.270 110 Q C -1.407 174.629 176.000 0.061 0.000 1.035 110 Q CA -0.073 55.756 55.803 0.042 0.000 0.781 110 Q CB 2.609 31.367 28.738 0.033 0.000 1.261 110 Q HN 0.592 nan 8.270 nan 0.000 0.444 111 I N 2.026 122.632 120.570 0.059 0.000 2.362 111 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 111 I C -0.419 175.737 176.117 0.066 0.000 0.994 111 I CA -0.658 60.683 61.300 0.068 0.000 1.158 111 I CB 1.747 39.784 38.000 0.062 0.000 1.315 111 I HN 0.578 nan 8.210 nan 0.000 0.451 112 T N 1.480 116.087 114.554 0.088 0.000 2.841 112 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 112 T C -0.648 174.100 174.700 0.080 0.000 0.991 112 T CA -0.722 61.433 62.100 0.092 0.000 0.966 112 T CB 1.747 70.680 68.868 0.108 0.000 0.962 112 T HN 0.421 nan 8.240 nan 0.000 0.438 113 S N 2.234 117.966 115.700 0.053 0.000 2.532 113 S HA 0.388 4.858 4.470 -0.000 0.000 0.299 113 S C 0.145 174.809 174.600 0.106 0.000 1.105 113 S CA -0.436 57.779 58.200 0.024 0.000 1.018 113 S CB 0.303 63.500 63.200 -0.005 0.000 1.021 113 S HN 1.025 nan 8.310 nan 0.000 0.483 114 H N 2.934 121.990 119.070 -0.023 0.000 2.731 114 H HA -0.252 4.304 4.556 -0.000 0.000 0.305 114 H C 1.101 176.440 175.328 0.019 0.000 1.132 114 H CA 1.799 57.844 56.048 -0.004 0.000 1.148 114 H CB -1.074 28.678 29.762 -0.016 0.000 1.379 114 H HN 1.508 nan 8.280 nan 0.000 0.398 115 G N 0.258 109.081 108.800 0.038 0.000 2.179 115 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 115 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 115 G C 0.031 174.958 174.900 0.045 0.000 0.977 115 G CA 0.704 45.816 45.100 0.020 0.000 0.641 115 G HN 0.612 nan 8.290 nan 0.000 0.533 116 E N 0.142 120.384 120.200 0.071 0.000 2.167 116 E HA 0.586 4.936 4.350 -0.000 0.000 0.284 116 E C 0.379 177.009 176.600 0.050 0.000 1.016 116 E CA -0.904 55.531 56.400 0.058 0.000 0.817 116 E CB 0.747 30.485 29.700 0.064 0.000 1.080 116 E HN 0.439 nan 8.360 nan 0.000 0.397 117 L N 5.700 126.947 121.223 0.039 0.000 2.500 117 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 117 L C 0.068 176.960 176.870 0.037 0.000 1.149 117 L CA 0.392 55.254 54.840 0.037 0.000 0.897 117 L CB 0.669 42.744 42.059 0.028 0.000 1.178 117 L HN 0.637 nan 8.230 nan 0.000 0.473 118 V N 5.224 125.162 119.914 0.040 0.000 2.672 118 V HA 0.188 4.308 4.120 -0.000 0.000 0.242 118 V C 0.243 176.359 176.094 0.036 0.000 1.059 118 V CA 0.279 62.602 62.300 0.039 0.000 1.081 118 V CB 0.066 31.915 31.823 0.043 0.000 0.752 118 V HN 0.629 nan 8.190 nan 0.000 0.472 119 L N 0.816 122.062 121.223 0.039 0.000 2.431 119 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 119 L C -1.832 175.058 176.870 0.033 0.000 0.978 119 L CA -0.179 54.683 54.840 0.036 0.000 0.822 119 L CB 2.019 44.102 42.059 0.040 0.000 1.310 119 L HN 0.146 nan 8.230 nan 0.000 0.409 120 D N 4.109 124.526 120.400 0.027 0.000 2.686 120 D HA 0.471 5.111 4.640 -0.000 0.000 0.249 120 D C -1.684 174.628 176.300 0.021 0.000 1.260 120 D CA -0.075 53.939 54.000 0.024 0.000 0.910 120 D CB 1.065 41.877 40.800 0.020 0.000 1.323 120 D HN 0.448 nan 8.370 nan 0.000 0.561 121 L N 2.899 124.135 121.223 0.021 0.000 2.313 121 L HA 0.461 4.801 4.340 -0.000 0.000 0.283 121 L C 0.848 177.728 176.870 0.016 0.000 1.013 121 L CA -0.995 53.856 54.840 0.019 0.000 0.816 121 L CB 1.760 43.832 42.059 0.021 0.000 1.236 121 L HN 0.460 nan 8.230 nan 0.000 0.419 122 S N 1.829 117.537 115.700 0.013 0.000 2.572 122 S HA 0.001 4.471 4.470 -0.000 0.000 0.267 122 S C 1.075 175.681 174.600 0.011 0.000 1.361 122 S CA -0.292 57.915 58.200 0.011 0.000 1.009 122 S CB 0.999 64.204 63.200 0.009 0.000 0.888 122 S HN 0.796 nan 8.310 nan 0.000 0.553 123 K N 1.321 121.727 120.400 0.009 0.000 2.032 123 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 123 K C 2.130 178.736 176.600 0.009 0.000 1.048 123 K CA 1.873 58.165 56.287 0.009 0.000 0.927 123 K CB -0.258 32.246 32.500 0.007 0.000 0.712 123 K HN 0.814 nan 8.250 nan 0.000 0.441 124 R N 0.482 120.987 120.500 0.008 0.000 2.119 124 R HA 0.046 4.386 4.340 -0.000 0.000 0.222 124 R C 2.158 178.464 176.300 0.009 0.000 1.088 124 R CA 1.002 57.107 56.100 0.008 0.000 0.984 124 R CB -0.490 29.814 30.300 0.006 0.000 0.884 124 R HN 0.248 nan 8.270 nan 0.000 0.447 125 E N 0.980 121.185 120.200 0.009 0.000 2.106 125 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 125 E C 1.788 178.395 176.600 0.012 0.000 0.984 125 E CA 0.874 57.280 56.400 0.011 0.000 0.806 125 E CB 0.013 29.720 29.700 0.011 0.000 0.750 125 E HN 0.363 nan 8.360 nan 0.000 0.458 126 L N 0.248 121.478 121.223 0.013 0.000 2.005 126 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 126 L C 2.294 179.171 176.870 0.013 0.000 1.072 126 L CA 1.288 56.137 54.840 0.014 0.000 0.744 126 L CB -0.388 41.680 42.059 0.015 0.000 0.895 126 L HN 0.071 nan 8.230 nan 0.000 0.433 127 A N -1.140 121.686 122.820 0.011 0.000 2.248 127 A HA -0.193 4.127 4.320 -0.000 0.000 0.210 127 A C 2.055 179.645 177.584 0.009 0.000 1.174 127 A CA 0.992 53.035 52.037 0.010 0.000 0.750 127 A CB -0.360 18.645 19.000 0.009 0.000 0.780 127 A HN 0.570 nan 8.150 nan 0.000 0.478 128 Q N -0.466 119.339 119.800 0.009 0.000 2.396 128 Q HA 0.074 4.414 4.340 -0.000 0.000 0.209 128 Q C -0.177 175.829 176.000 0.009 0.000 0.906 128 Q CA 0.028 55.836 55.803 0.008 0.000 0.927 128 Q CB -0.114 28.629 28.738 0.008 0.000 1.069 128 Q HN 0.363 nan 8.270 nan 0.000 0.523 129 L N 3.635 124.864 121.223 0.010 0.000 2.490 129 L HA 0.186 4.526 4.340 -0.000 0.000 0.274 129 L C -1.904 174.972 176.870 0.010 0.000 1.201 129 L CA -1.251 53.595 54.840 0.011 0.000 0.869 129 L CB -0.363 41.703 42.059 0.013 0.000 1.123 129 L HN 0.065 nan 8.230 nan 0.000 0.484 130 P HA -0.038 nan 4.420 nan 0.000 0.263 130 P C 0.310 177.615 177.300 0.008 0.000 1.168 130 P CA 0.263 63.367 63.100 0.008 0.000 0.759 130 P CB 0.500 32.204 31.700 0.007 0.000 0.782 131 A N 3.601 126.426 122.820 0.008 0.000 2.024 131 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 131 A C 1.378 178.967 177.584 0.009 0.000 1.164 131 A CA 2.023 54.065 52.037 0.008 0.000 0.643 131 A CB -0.804 18.201 19.000 0.007 0.000 0.806 131 A HN 0.657 nan 8.150 nan 0.000 0.451 132 D N -0.876 119.529 120.400 0.008 0.000 2.402 132 D HA 0.447 5.087 4.640 -0.000 0.000 0.216 132 D C 0.579 176.884 176.300 0.008 0.000 1.128 132 D CA 0.285 54.289 54.000 0.007 0.000 0.833 132 D CB -0.717 40.086 40.800 0.005 0.000 0.971 132 D HN 0.374 nan 8.370 nan 0.000 0.503 133 A N 0.132 122.958 122.820 0.009 0.000 2.536 133 A HA 0.431 4.751 4.320 -0.000 0.000 0.234 133 A C 0.370 177.961 177.584 0.012 0.000 1.076 133 A CA 0.190 52.233 52.037 0.010 0.000 0.769 133 A CB 0.091 19.098 19.000 0.012 0.000 1.020 133 A HN 0.203 nan 8.150 nan 0.000 0.508 134 T N 1.372 115.933 114.554 0.012 0.000 2.848 134 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 134 T C -0.290 174.421 174.700 0.019 0.000 0.995 134 T CA -0.081 62.027 62.100 0.014 0.000 0.970 134 T CB 0.843 69.716 68.868 0.009 0.000 0.976 134 T HN 0.425 nan 8.240 nan 0.000 0.441 135 I N 2.786 123.371 120.570 0.025 0.000 2.395 135 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 135 I C 0.530 176.667 176.117 0.034 0.000 1.023 135 I CA -0.196 61.124 61.300 0.033 0.000 1.350 135 I CB 0.854 38.880 38.000 0.043 0.000 1.409 135 I HN 0.693 nan 8.210 nan 0.000 0.507 136 A N 7.919 130.760 122.820 0.034 0.000 2.318 136 A HA 0.891 5.211 4.320 -0.000 0.000 0.324 136 A C -0.611 177.004 177.584 0.052 0.000 1.170 136 A CA -0.476 51.580 52.037 0.032 0.000 0.810 136 A CB 0.597 19.609 19.000 0.021 0.000 1.198 136 A HN 0.645 nan 8.150 nan 0.000 0.484 137 I N 1.098 121.707 120.570 0.066 0.000 2.582 137 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 137 I C -0.043 176.131 176.117 0.095 0.000 1.066 137 I CA -0.431 60.936 61.300 0.110 0.000 1.053 137 I CB 2.425 40.554 38.000 0.215 0.000 1.241 137 I HN 0.506 nan 8.210 nan 0.000 0.421 138 S N 4.188 119.948 115.700 0.101 0.000 2.707 138 S HA 0.816 5.286 4.470 -0.000 0.000 0.303 138 S C -0.871 173.802 174.600 0.121 0.000 1.132 138 S CA -0.403 57.852 58.200 0.090 0.000 1.046 138 S CB 1.217 64.447 63.200 0.050 0.000 1.004 138 S HN 0.704 nan 8.310 nan 0.000 0.483 139 A N 4.072 126.996 122.820 0.172 0.000 2.287 139 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 139 A C 0.001 177.643 177.584 0.097 0.000 1.220 139 A CA -0.432 51.684 52.037 0.132 0.000 0.835 139 A CB 1.222 20.310 19.000 0.147 0.000 1.180 139 A HN 0.657 nan 8.150 nan 0.000 0.500 140 T N 0.496 115.085 114.554 0.058 0.000 2.901 140 T HA 0.282 4.632 4.350 -0.000 0.000 0.293 140 T C 1.173 175.888 174.700 0.025 0.000 1.084 140 T CA -0.347 61.778 62.100 0.040 0.000 1.008 140 T CB 1.810 70.698 68.868 0.034 0.000 1.170 140 T HN 0.812 nan 8.240 nan 0.000 0.509 141 E N 0.589 120.801 120.200 0.019 0.000 2.110 141 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 141 E C 0.725 177.327 176.600 0.003 0.000 0.988 141 E CA 1.582 57.987 56.400 0.007 0.000 0.804 141 E CB 0.131 29.837 29.700 0.010 0.000 0.745 141 E HN 0.479 nan 8.360 nan 0.000 0.458 142 D N 0.422 120.828 120.400 0.009 0.000 2.149 142 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 142 D C 0.840 177.145 176.300 0.009 0.000 0.972 142 D CA 1.108 55.113 54.000 0.008 0.000 0.835 142 D CB 0.166 40.972 40.800 0.010 0.000 0.966 142 D HN 0.361 nan 8.370 nan 0.000 0.476 143 E N -1.065 119.144 120.200 0.014 0.000 2.409 143 E HA 0.200 4.550 4.350 -0.000 0.000 0.280 143 E C -1.464 175.152 176.600 0.027 0.000 1.079 143 E CA -0.536 55.874 56.400 0.017 0.000 0.840 143 E CB 0.939 30.649 29.700 0.016 0.000 1.309 143 E HN -0.225 nan 8.360 nan 0.000 0.447 144 T N 1.016 115.588 114.554 0.029 0.000 2.859 144 T HA 0.601 4.951 4.350 -0.000 0.000 0.281 144 T C -0.816 173.909 174.700 0.041 0.000 1.005 144 T CA -0.329 61.797 62.100 0.043 0.000 1.025 144 T CB 1.465 70.358 68.868 0.043 0.000 0.977 144 T HN 0.463 nan 8.240 nan 0.000 0.458 145 T N 1.153 115.736 114.554 0.050 0.000 2.933 145 T HA 0.731 5.081 4.350 -0.000 0.000 0.305 145 T C -1.759 172.973 174.700 0.053 0.000 1.092 145 T CA -0.419 61.706 62.100 0.043 0.000 1.008 145 T CB 1.083 69.972 68.868 0.035 0.000 1.102 145 T HN 0.862 nan 8.240 nan 0.000 0.469 146 A N 2.046 124.895 122.820 0.047 0.000 2.549 146 A HA 1.019 5.339 4.320 -0.000 0.000 0.297 146 A C -0.079 177.528 177.584 0.039 0.000 1.061 146 A CA -0.099 51.968 52.037 0.050 0.000 0.690 146 A CB 1.622 20.658 19.000 0.060 0.000 1.287 146 A HN 1.529 nan 8.150 nan 0.000 0.402 147 G N -0.133 108.689 108.800 0.037 0.000 2.342 147 G HA2 0.495 4.455 3.960 -0.000 0.000 0.297 147 G HA3 0.495 4.455 3.960 -0.000 0.000 0.297 147 G C -1.529 173.388 174.900 0.028 0.000 1.313 147 G CA -0.736 44.382 45.100 0.030 0.000 0.830 147 G HN 0.656 nan 8.290 nan 0.000 0.506 148 I N 1.646 122.229 120.570 0.023 0.000 2.436 148 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 148 I C 1.038 177.165 176.117 0.016 0.000 1.083 148 I CA -0.286 61.026 61.300 0.019 0.000 1.372 148 I CB 0.472 38.482 38.000 0.017 0.000 1.408 148 I HN 0.534 nan 8.210 nan 0.000 0.516 149 E N 4.170 124.379 120.200 0.015 0.000 2.708 149 E HA 0.052 4.402 4.350 -0.000 0.000 0.260 149 E C 1.195 177.800 176.600 0.009 0.000 0.937 149 E CA 1.152 57.558 56.400 0.010 0.000 0.953 149 E CB 0.379 30.084 29.700 0.007 0.000 0.915 149 E HN 0.926 nan 8.360 nan 0.000 0.487 150 G N 3.871 112.676 108.800 0.007 0.000 2.284 150 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.247 150 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.247 150 G C 0.115 175.019 174.900 0.007 0.000 1.012 150 G CA 0.299 45.403 45.100 0.006 0.000 0.618 150 G HN 0.627 nan 8.290 nan 0.000 0.521 151 D N 1.553 121.959 120.400 0.009 0.000 2.464 151 D HA 0.393 5.033 4.640 -0.000 0.000 0.243 151 D C 1.161 177.468 176.300 0.011 0.000 1.104 151 D CA 0.008 54.014 54.000 0.010 0.000 0.883 151 D CB 0.354 41.160 40.800 0.010 0.000 1.050 151 D HN 0.352 nan 8.370 nan 0.000 0.524 152 D N 1.018 121.424 120.400 0.010 0.000 2.347 152 D HA -0.143 4.497 4.640 -0.000 0.000 0.213 152 D C 1.266 177.572 176.300 0.011 0.000 0.985 152 D CA 0.177 54.183 54.000 0.010 0.000 0.879 152 D CB 0.019 40.825 40.800 0.009 0.000 0.919 152 D HN 0.305 nan 8.370 nan 0.000 0.526 153 S N 0.721 116.427 115.700 0.010 0.000 2.547 153 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 153 S C 1.888 176.495 174.600 0.012 0.000 0.980 153 S CA 1.299 59.505 58.200 0.010 0.000 0.941 153 S CB -0.644 62.562 63.200 0.009 0.000 0.763 153 S HN 0.438 nan 8.310 nan 0.000 0.532 154 T N -2.633 111.929 114.554 0.013 0.000 3.001 154 T HA 0.179 4.529 4.350 -0.000 0.000 0.251 154 T C 0.585 175.295 174.700 0.018 0.000 1.040 154 T CA -0.089 62.020 62.100 0.016 0.000 0.985 154 T CB -0.435 68.442 68.868 0.017 0.000 1.011 154 T HN 0.192 nan 8.240 nan 0.000 0.509 155 T N 3.286 117.851 114.554 0.017 0.000 2.829 155 T HA 0.293 4.643 4.350 -0.000 0.000 0.293 155 T C -0.397 174.315 174.700 0.020 0.000 0.970 155 T CA 0.242 62.354 62.100 0.020 0.000 1.168 155 T CB 0.657 69.535 68.868 0.018 0.000 0.911 155 T HN 0.324 nan 8.240 nan 0.000 0.535 156 E N 1.971 122.185 120.200 0.024 0.000 2.158 156 E HA 0.444 4.794 4.350 -0.000 0.000 0.271 156 E C -0.568 176.047 176.600 0.026 0.000 0.911 156 E CA -0.441 55.973 56.400 0.023 0.000 0.767 156 E CB 1.374 31.089 29.700 0.025 0.000 1.120 156 E HN 0.508 nan 8.360 nan 0.000 0.405 157 T N 3.502 118.069 114.554 0.023 0.000 2.963 157 T HA 0.347 4.697 4.350 -0.000 0.000 0.328 157 T C -1.029 173.683 174.700 0.020 0.000 1.048 157 T CA -0.728 61.385 62.100 0.023 0.000 1.033 157 T CB 0.158 69.038 68.868 0.020 0.000 1.010 157 T HN 0.320 nan 8.240 nan 0.000 0.469 158 V N 3.619 123.546 119.914 0.022 0.000 2.389 158 V HA 0.543 4.663 4.120 -0.000 0.000 0.264 158 V C 0.886 176.989 176.094 0.015 0.000 1.049 158 V CA -0.307 62.005 62.300 0.019 0.000 0.932 158 V CB 0.711 32.547 31.823 0.021 0.000 1.011 158 V HN 0.833 nan 8.190 nan 0.000 0.475 159 E N 5.326 125.533 120.200 0.012 0.000 2.506 159 E HA 0.034 4.384 4.350 -0.000 0.000 0.210 159 E C 0.458 177.061 176.600 0.006 0.000 1.325 159 E CA 0.258 56.663 56.400 0.009 0.000 1.273 159 E CB -0.339 29.366 29.700 0.008 0.000 1.276 159 E HN 0.939 nan 8.360 nan 0.000 0.442 160 R N -0.681 119.822 120.500 0.004 0.000 2.734 160 R HA 0.251 4.591 4.340 -0.000 0.000 0.271 160 R C -1.076 175.216 176.300 -0.013 0.000 1.021 160 R CA -0.840 55.258 56.100 -0.004 0.000 0.893 160 R CB 0.845 31.142 30.300 -0.004 0.000 1.244 160 R HN -0.270 nan 8.270 nan 0.000 0.464 161 D N 1.638 122.020 120.400 -0.029 0.000 2.342 161 D HA 0.141 4.781 4.640 -0.000 0.000 0.260 161 D C -0.608 175.635 176.300 -0.096 0.000 1.278 161 D CA 0.196 54.164 54.000 -0.052 0.000 0.910 161 D CB 1.332 42.097 40.800 -0.059 0.000 1.079 161 D HN 0.331 nan 8.370 nan 0.000 0.496 162 V N 5.546 125.413 119.914 -0.079 0.000 3.017 162 V HA 0.137 4.257 4.120 -0.000 0.000 0.354 162 V C 0.686 176.745 176.094 -0.059 0.000 1.389 162 V CA -0.327 61.925 62.300 -0.081 0.000 1.163 162 V CB -0.185 31.637 31.823 -0.002 0.000 1.178 162 V HN 0.434 nan 8.190 nan 0.000 0.547 163 R N 2.762 123.208 120.500 -0.091 0.000 2.594 163 R HA 0.275 4.615 4.340 -0.000 0.000 0.272 163 R C -2.268 174.028 176.300 -0.008 0.000 1.074 163 R CA -1.165 54.916 56.100 -0.032 0.000 1.105 163 R CB 0.309 30.604 30.300 -0.009 0.000 1.008 163 R HN 0.225 nan 8.270 nan 0.000 0.472 164 P HA 0.119 nan 4.420 nan 0.000 0.276 164 P C -0.355 176.929 177.300 -0.025 0.000 1.252 164 P CA -0.325 62.750 63.100 -0.041 0.000 0.802 164 P CB 0.667 32.209 31.700 -0.262 0.000 1.035 165 I N 1.639 122.194 120.570 -0.024 0.000 2.496 165 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 165 I C 1.129 177.119 176.117 -0.211 0.000 1.080 165 I CA -0.123 61.121 61.300 -0.092 0.000 1.404 165 I CB -0.161 37.803 38.000 -0.060 0.000 1.403 165 I HN 0.283 nan 8.210 nan 0.000 0.539 169 I N 0.822 121.030 120.570 -0.603 0.000 2.447 169 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 169 I C -1.277 174.557 176.117 -0.471 0.000 1.023 169 I CA -0.708 60.397 61.300 -0.325 0.000 1.083 169 I CB 1.165 39.108 38.000 -0.095 0.000 1.245 169 I HN 0.469 nan 8.210 nan 0.000 0.434 170 Y N 3.422 123.743 120.300 0.036 0.000 2.485 170 Y HA 0.690 5.240 4.550 -0.000 0.000 0.345 170 Y C 0.520 176.455 175.900 0.058 0.000 0.998 170 Y CA -0.718 57.411 58.100 0.048 0.000 1.059 170 Y CB 2.395 40.889 38.460 0.057 0.000 1.234 170 Y HN 0.495 nan 8.280 nan 0.000 0.461 171 T N 0.527 115.201 114.554 0.200 0.000 2.830 171 T HA 0.335 4.685 4.350 -0.000 0.000 0.322 171 T C -0.737 174.027 174.700 0.106 0.000 1.501 171 T CA -0.561 61.618 62.100 0.132 0.000 1.036 171 T CB 1.368 70.289 68.868 0.087 0.000 1.379 171 T HN 0.702 nan 8.240 nan 0.000 0.493 172 E N 1.682 121.932 120.200 0.084 0.000 2.714 172 E HA 0.202 4.552 4.350 -0.000 0.000 0.219 172 E C -0.235 176.395 176.600 0.049 0.000 0.979 172 E CA -0.327 56.111 56.400 0.064 0.000 1.092 172 E CB 0.469 30.204 29.700 0.058 0.000 1.049 172 E HN 0.338 nan 8.360 nan 0.000 0.487 173 L N 2.559 123.812 121.223 0.050 0.000 2.559 173 L HA -0.053 4.287 4.340 -0.000 0.000 0.282 173 L C 1.073 177.963 176.870 0.033 0.000 1.232 173 L CA 0.650 55.514 54.840 0.039 0.000 0.885 173 L CB 0.072 42.155 42.059 0.039 0.000 1.131 173 L HN -0.049 nan 8.230 nan 0.000 0.498 174 E N 2.129 122.345 120.200 0.027 0.000 2.413 174 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 174 E C 0.925 177.537 176.600 0.021 0.000 1.015 174 E CA 0.061 56.474 56.400 0.023 0.000 0.916 174 E CB 0.630 30.341 29.700 0.018 0.000 0.947 174 E HN 0.580 nan 8.360 nan 0.000 0.440 175 S N 2.612 118.324 115.700 0.020 0.000 2.383 175 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 175 S C 1.322 175.931 174.600 0.014 0.000 1.026 175 S CA 1.512 59.723 58.200 0.018 0.000 0.981 175 S CB -0.250 62.961 63.200 0.017 0.000 0.818 175 S HN 0.606 nan 8.310 nan 0.000 0.472 176 N N 1.632 120.340 118.700 0.013 0.000 2.575 176 N HA 0.179 4.919 4.740 -0.000 0.000 0.192 176 N C 0.820 176.337 175.510 0.011 0.000 1.200 176 N CA 0.639 53.696 53.050 0.011 0.000 0.897 176 N CB -0.060 38.433 38.487 0.010 0.000 0.990 176 N HN 0.353 nan 8.380 nan 0.000 0.449 177 A N -0.439 122.389 122.820 0.013 0.000 2.308 177 A HA 0.583 4.903 4.320 -0.000 0.000 0.217 177 A C 2.185 179.776 177.584 0.011 0.000 1.216 177 A CA 0.238 52.283 52.037 0.013 0.000 0.864 177 A CB -0.327 18.683 19.000 0.016 0.000 0.902 177 A HN 0.387 nan 8.150 nan 0.000 0.499 178 A N 0.608 123.434 122.820 0.010 0.000 1.873 178 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 178 A C 2.476 180.064 177.584 0.006 0.000 1.193 178 A CA 2.219 54.261 52.037 0.008 0.000 0.629 178 A CB -1.054 17.950 19.000 0.007 0.000 0.826 178 A HN 1.060 nan 8.150 nan 0.000 0.447 179 A N 0.284 123.107 122.820 0.005 0.000 1.877 179 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 179 A C 1.688 179.274 177.584 0.003 0.000 1.186 179 A CA 2.029 54.068 52.037 0.003 0.000 0.620 179 A CB -0.943 18.058 19.000 0.003 0.000 0.822 179 A HN 0.560 nan 8.150 nan 0.000 0.443 180 D N -0.238 120.165 120.400 0.005 0.000 2.104 180 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 180 D C 1.592 177.895 176.300 0.006 0.000 0.994 180 D CA 1.148 55.152 54.000 0.006 0.000 0.830 180 D CB -0.188 40.616 40.800 0.007 0.000 0.959 180 D HN 0.276 nan 8.370 nan 0.000 0.452 181 L N -0.032 121.196 121.223 0.008 0.000 2.162 181 L HA 0.085 4.425 4.340 -0.000 0.000 0.205 181 L C 2.082 178.955 176.870 0.005 0.000 1.086 181 L CA 1.024 55.869 54.840 0.009 0.000 0.778 181 L CB -0.677 41.390 42.059 0.013 0.000 0.928 181 L HN 0.134 nan 8.230 nan 0.000 0.446 182 L N -0.573 120.651 121.223 0.003 0.000 2.093 182 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 182 L C 2.006 178.874 176.870 -0.004 0.000 1.085 182 L CA 0.808 55.647 54.840 -0.002 0.000 0.755 182 L CB -0.496 41.561 42.059 -0.003 0.000 0.904 182 L HN 0.308 nan 8.230 nan 0.000 0.435 183 N N 0.198 118.897 118.700 -0.002 0.000 2.364 183 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 183 N C 1.448 176.956 175.510 -0.003 0.000 1.022 183 N CA 1.271 54.319 53.050 -0.003 0.000 0.883 183 N CB -0.130 38.356 38.487 -0.001 0.000 0.965 183 N HN 0.311 nan 8.380 nan 0.000 0.438 184 A N -1.047 121.772 122.820 -0.001 0.000 2.348 184 A HA 0.532 4.852 4.320 -0.000 0.000 0.224 184 A C 1.340 178.923 177.584 -0.002 0.000 1.227 184 A CA 0.531 52.568 52.037 -0.000 0.000 0.885 184 A CB 0.050 19.053 19.000 0.004 0.000 0.933 184 A HN 0.244 nan 8.150 nan 0.000 0.506 185 G N -1.064 107.732 108.800 -0.006 0.000 2.148 185 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.203 185 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.203 185 G C 0.031 174.924 174.900 -0.011 0.000 0.993 185 G CA -0.044 45.049 45.100 -0.011 0.000 0.661 185 G HN 0.897 nan 8.290 nan 0.000 0.518 186 L N 1.742 122.962 121.223 -0.004 0.000 2.628 186 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 186 L C 0.214 177.079 176.870 -0.009 0.000 1.209 186 L CA 0.623 55.463 54.840 0.000 0.000 0.930 186 L CB 0.204 42.269 42.059 0.009 0.000 1.183 186 L HN 0.423 nan 8.230 nan 0.000 0.492 187 N N 3.882 122.573 118.700 -0.015 0.000 2.555 187 N HA 0.658 5.398 4.740 -0.000 0.000 0.265 187 N C -2.045 173.434 175.510 -0.052 0.000 1.135 187 N CA -0.192 52.838 53.050 -0.032 0.000 0.925 187 N CB 1.926 40.382 38.487 -0.052 0.000 1.662 187 N HN 0.708 nan 8.380 nan 0.000 0.489 188 A N 2.115 124.900 122.820 -0.058 0.000 2.393 188 A HA 0.481 4.801 4.320 -0.000 0.000 0.306 188 A C -1.658 175.862 177.584 -0.106 0.000 1.050 188 A CA -0.551 51.397 52.037 -0.148 0.000 0.724 188 A CB 1.139 20.132 19.000 -0.011 0.000 1.248 188 A HN 0.743 nan 8.150 nan 0.000 0.424 189 H N 1.561 120.397 119.070 -0.391 0.000 2.840 189 H HA 0.586 5.142 4.556 -0.000 0.000 0.340 189 H C -1.986 173.198 175.328 -0.239 0.000 1.004 189 H CA -0.507 55.399 56.048 -0.236 0.000 1.288 189 H CB 1.830 31.477 29.762 -0.192 0.000 1.607 189 H HN 0.749 nan 8.280 nan 0.000 0.522 190 V N 4.989 124.706 119.914 -0.329 0.000 2.604 190 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 190 V C -0.909 174.987 176.094 -0.331 0.000 1.043 190 V CA -0.509 61.652 62.300 -0.232 0.000 0.888 190 V CB 1.876 33.775 31.823 0.127 0.000 0.995 190 V HN 0.759 nan 8.190 nan 0.000 0.429 191 E N 6.248 126.290 120.200 -0.263 0.000 2.166 191 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 191 E C -0.917 175.654 176.600 -0.048 0.000 0.941 191 E CA -0.449 55.850 56.400 -0.168 0.000 0.784 191 E CB 2.000 31.607 29.700 -0.154 0.000 1.115 191 E HN 0.688 nan 8.360 nan 0.000 0.399 192 I N 1.058 121.591 120.570 -0.063 0.000 2.603 192 I HA 0.347 4.517 4.170 -0.000 0.000 0.300 192 I C 0.306 176.372 176.117 -0.086 0.000 1.017 192 I CA -0.827 60.428 61.300 -0.076 0.000 1.098 192 I CB 1.425 39.290 38.000 -0.224 0.000 1.279 192 I HN 0.327 nan 8.210 nan 0.000 0.437 193 N N 2.719 121.380 118.700 -0.064 0.000 2.437 193 N HA 0.116 4.856 4.740 -0.000 0.000 0.259 193 N C 0.525 175.876 175.510 -0.265 0.000 0.983 193 N CA -0.064 52.917 53.050 -0.115 0.000 0.937 193 N CB 1.355 39.816 38.487 -0.043 0.000 1.122 193 N HN 0.719 nan 8.380 nan 0.000 0.499 194 S N 3.077 118.576 115.700 -0.335 0.000 2.605 194 S HA 0.102 4.572 4.470 -0.000 0.000 0.217 194 S C 0.645 174.796 174.600 -0.749 0.000 0.958 194 S CA -0.224 57.682 58.200 -0.490 0.000 0.919 194 S CB 0.113 63.141 63.200 -0.286 0.000 0.780 194 S HN 0.617 nan 8.310 nan 0.000 0.507 195 R N 0.657 120.738 120.500 -0.699 0.000 2.422 195 R HA 0.499 4.839 4.340 -0.000 0.000 0.307 195 R C -1.600 174.426 176.300 -0.457 0.000 1.004 195 R CA -0.718 55.061 56.100 -0.536 0.000 0.882 195 R CB 0.361 30.510 30.300 -0.252 0.000 1.164 195 R HN 0.195 nan 8.270 nan 0.000 0.489 196 F N 1.390 121.332 119.950 -0.014 0.000 2.371 196 F HA 0.451 4.978 4.527 -0.000 0.000 0.329 196 F C 0.762 176.560 175.800 -0.003 0.000 1.107 196 F CA -0.231 57.765 58.000 -0.006 0.000 1.137 196 F CB 1.654 40.653 39.000 -0.002 0.000 1.214 196 F HN 0.304 nan 8.300 nan 0.000 0.536 197 T N -0.985 113.697 114.554 0.213 0.000 2.896 197 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 197 T C -0.341 174.410 174.700 0.084 0.000 1.108 197 T CA -0.923 61.241 62.100 0.108 0.000 1.004 197 T CB 1.826 70.738 68.868 0.073 0.000 1.159 197 T HN 0.490 nan 8.240 nan 0.000 0.499 198 S N 0.000 115.733 115.700 0.055 0.000 2.498 198 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 198 S CA 0.000 58.223 58.200 0.038 0.000 1.107 198 S CB 0.000 63.218 63.200 0.030 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517