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 3ab2_1_F DATA FIRST_RESID 3 DATA SEQUENCE EAVLTGVATD KSEAKVTVLG ISDKPGEAAK VFRALADAEI NIDMVLQNVS DATA SEQUENCE SVEDGTTDIT FTCPRSDGRR AMEILKKLQV QGXWTNVLYD DQVGKVSLVG DATA SEQUENCE AGMKSHPGVT AEFMEALRDV NVNIELISTS EIRISVLIRE DDLDAAARAL DATA SEQUENCE HEQFQL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.570 176.600 -0.049 0.000 1.382 3 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 3 E CB 0.000 29.580 29.700 -0.200 0.000 0.812 4 A N 0.011 122.811 122.820 -0.034 0.000 2.469 4 A HA 0.913 5.233 4.320 0.001 0.000 0.299 4 A C -0.270 177.312 177.584 -0.003 0.000 1.098 4 A CA -0.157 51.883 52.037 0.006 0.000 0.737 4 A CB 1.829 20.864 19.000 0.058 0.000 1.312 4 A HN 1.461 nan 8.150 nan 0.000 0.414 5 V N -0.894 119.013 119.914 -0.012 0.000 2.604 5 V HA 0.880 5.000 4.120 0.001 0.000 0.305 5 V C -1.323 174.747 176.094 -0.040 0.000 1.043 5 V CA -0.785 61.505 62.300 -0.018 0.000 0.888 5 V CB 1.041 32.855 31.823 -0.015 0.000 0.995 5 V HN 0.634 nan 8.190 nan 0.000 0.429 6 L N 4.445 125.640 121.223 -0.046 0.000 2.406 6 L HA 0.598 4.938 4.340 0.001 0.000 0.270 6 L C 0.990 177.831 176.870 -0.049 0.000 0.982 6 L CA 0.246 55.034 54.840 -0.086 0.000 0.843 6 L CB 2.014 43.978 42.059 -0.157 0.000 1.225 6 L HN 0.944 nan 8.230 nan 0.000 0.412 7 T N -1.701 112.827 114.554 -0.043 0.000 3.069 7 T HA 0.672 5.023 4.350 0.001 0.000 0.252 7 T C 0.653 175.352 174.700 -0.002 0.000 1.053 7 T CA 0.182 62.273 62.100 -0.014 0.000 0.964 7 T CB 0.328 69.189 68.868 -0.012 0.000 1.005 7 T HN 0.816 nan 8.240 nan 0.000 0.532 8 G N 0.047 108.835 108.800 -0.019 0.000 2.352 8 G HA2 0.396 4.356 3.960 0.001 0.000 0.302 8 G HA3 0.396 4.356 3.960 0.001 0.000 0.302 8 G C -2.082 172.791 174.900 -0.044 0.000 1.370 8 G CA -0.619 44.480 45.100 -0.001 0.000 0.918 8 G HN 0.313 nan 8.290 nan 0.000 0.610 9 V N 0.276 120.151 119.914 -0.064 0.000 2.540 9 V HA 0.839 4.959 4.120 0.001 0.000 0.302 9 V C 0.532 176.622 176.094 -0.007 0.000 1.035 9 V CA 0.045 62.288 62.300 -0.094 0.000 0.873 9 V CB 1.254 32.886 31.823 -0.319 0.000 0.992 9 V HN 1.840 nan 8.190 nan 0.000 0.428 10 A N 3.360 126.190 122.820 0.017 0.000 2.356 10 A HA 0.996 5.317 4.320 0.001 0.000 0.323 10 A C -0.049 177.559 177.584 0.041 0.000 1.119 10 A CA -0.376 51.682 52.037 0.035 0.000 0.790 10 A CB 1.843 20.860 19.000 0.028 0.000 1.273 10 A HN 0.948 nan 8.150 nan 0.000 0.452 11 T N -1.470 113.109 114.554 0.042 0.000 2.901 11 T HA 0.745 5.096 4.350 0.001 0.000 0.293 11 T C -1.305 173.414 174.700 0.031 0.000 1.084 11 T CA -0.537 61.586 62.100 0.039 0.000 1.008 11 T CB 1.899 70.791 68.868 0.040 0.000 1.170 11 T HN 0.708 nan 8.240 nan 0.000 0.509 12 D N -0.273 120.142 120.400 0.026 0.000 2.878 12 D HA 0.309 4.950 4.640 0.001 0.000 0.211 12 D C -0.502 175.807 176.300 0.015 0.000 1.271 12 D CA -0.694 53.319 54.000 0.021 0.000 0.845 12 D CB 1.307 42.119 40.800 0.020 0.000 1.679 12 D HN 0.658 nan 8.370 nan 0.000 0.536 13 K N 1.741 122.148 120.400 0.012 0.000 2.934 13 K HA 0.213 4.534 4.320 0.001 0.000 0.210 13 K C -0.010 176.593 176.600 0.006 0.000 1.122 13 K CA -0.391 55.899 56.287 0.005 0.000 1.033 13 K CB 0.461 32.963 32.500 0.004 0.000 0.779 13 K HN 0.204 nan 8.250 nan 0.000 0.459 14 S N -0.625 115.082 115.700 0.011 0.000 2.568 14 S HA 0.209 4.679 4.470 0.001 0.000 0.232 14 S C -0.307 174.306 174.600 0.021 0.000 0.975 14 S CA -0.448 57.762 58.200 0.016 0.000 0.949 14 S CB 0.099 63.311 63.200 0.020 0.000 0.829 14 S HN 0.364 nan 8.310 nan 0.000 0.479 15 E N 0.400 120.607 120.200 0.012 0.000 2.343 15 E HA 0.719 5.069 4.350 0.001 0.000 0.270 15 E C -1.061 175.533 176.600 -0.010 0.000 0.895 15 E CA -0.994 55.416 56.400 0.017 0.000 0.767 15 E CB 2.337 32.050 29.700 0.022 0.000 1.248 15 E HN 0.332 nan 8.360 nan 0.000 0.440 16 A N 1.807 124.627 122.820 -0.001 0.000 2.311 16 A HA 0.610 4.931 4.320 0.001 0.000 0.334 16 A C -0.705 176.830 177.584 -0.081 0.000 1.139 16 A CA -0.669 51.326 52.037 -0.070 0.000 0.830 16 A CB 0.783 19.779 19.000 -0.008 0.000 1.234 16 A HN 0.600 nan 8.150 nan 0.000 0.483 17 K N 0.082 120.381 120.400 -0.168 0.000 2.316 17 K HA 0.735 5.055 4.320 0.001 0.000 0.251 17 K C -1.634 174.795 176.600 -0.285 0.000 0.934 17 K CA -0.621 55.540 56.287 -0.210 0.000 0.802 17 K CB 2.081 34.484 32.500 -0.162 0.000 1.171 17 K HN 0.269 nan 8.250 nan 0.000 0.426 18 V N 2.274 121.860 119.914 -0.546 0.000 2.540 18 V HA 0.377 4.497 4.120 0.001 0.000 0.302 18 V C -0.731 175.026 176.094 -0.561 0.000 1.035 18 V CA -0.680 61.282 62.300 -0.563 0.000 0.873 18 V CB 1.964 33.313 31.823 -0.791 0.000 0.992 18 V HN 0.956 nan 8.190 nan 0.000 0.428 19 T N 3.970 118.357 114.554 -0.278 0.000 2.779 19 T HA 0.515 4.865 4.350 0.001 0.000 0.280 19 T C -0.342 174.263 174.700 -0.158 0.000 0.987 19 T CA -0.389 61.601 62.100 -0.184 0.000 0.966 19 T CB 1.619 70.420 68.868 -0.111 0.000 0.933 19 T HN 0.342 nan 8.240 nan 0.000 0.442 20 V N 5.396 125.203 119.914 -0.177 0.000 2.318 20 V HA 0.344 4.464 4.120 0.001 0.000 0.271 20 V C 0.052 176.039 176.094 -0.178 0.000 1.030 20 V CA -0.707 61.430 62.300 -0.272 0.000 0.844 20 V CB 0.464 31.957 31.823 -0.549 0.000 1.015 20 V HN 0.728 nan 8.190 nan 0.000 0.460 21 L N 4.158 125.334 121.223 -0.077 0.000 2.312 21 L HA 0.609 4.950 4.340 0.001 0.000 0.281 21 L C 1.259 178.157 176.870 0.048 0.000 1.070 21 L CA 0.023 54.856 54.840 -0.010 0.000 0.805 21 L CB 1.129 43.197 42.059 0.015 0.000 1.174 21 L HN 0.885 nan 8.230 nan 0.000 0.434 22 G N 3.614 112.443 108.800 0.047 0.000 2.225 22 G HA2 -0.288 3.672 3.960 0.001 0.000 0.264 22 G HA3 -0.288 3.672 3.960 0.001 0.000 0.264 22 G C -0.149 174.841 174.900 0.150 0.000 1.060 22 G CA -0.010 45.143 45.100 0.089 0.000 0.833 22 G HN 0.598 nan 8.290 nan 0.000 0.498 23 I N 0.846 121.483 120.570 0.111 0.000 2.529 23 I HA 0.398 4.569 4.170 0.001 0.000 0.284 23 I C 0.869 177.073 176.117 0.145 0.000 1.082 23 I CA -0.373 61.043 61.300 0.192 0.000 1.406 23 I CB 0.731 38.741 38.000 0.017 0.000 1.405 23 I HN 0.153 nan 8.210 nan 0.000 0.548 24 S N 5.336 121.138 115.700 0.170 0.000 2.533 24 S HA -0.029 4.441 4.470 0.001 0.000 0.282 24 S C -0.041 174.608 174.600 0.083 0.000 1.304 24 S CA -0.198 58.065 58.200 0.104 0.000 1.063 24 S CB 0.329 63.583 63.200 0.090 0.000 0.881 24 S HN 0.583 nan 8.310 nan 0.000 0.493 25 D N 3.125 123.561 120.400 0.060 0.000 2.619 25 D HA 0.182 4.822 4.640 0.001 0.000 0.224 25 D C -0.049 176.277 176.300 0.044 0.000 1.133 25 D CA -0.312 53.718 54.000 0.049 0.000 1.017 25 D CB -0.419 40.404 40.800 0.039 0.000 1.077 25 D HN 0.547 nan 8.370 nan 0.000 0.503 26 K N 0.425 120.855 120.400 0.050 0.000 2.508 26 K HA 0.664 4.984 4.320 0.001 0.000 0.260 26 K C -3.025 173.603 176.600 0.046 0.000 0.949 26 K CA -1.931 54.381 56.287 0.042 0.000 0.834 26 K CB 1.113 33.635 32.500 0.037 0.000 1.365 26 K HN -0.218 nan 8.250 nan 0.000 0.437 27 P HA 0.043 nan 4.420 nan 0.000 0.265 27 P C 0.620 177.947 177.300 0.045 0.000 1.187 27 P CA 1.371 64.495 63.100 0.039 0.000 0.766 27 P CB 0.515 32.232 31.700 0.029 0.000 0.820 28 G N 1.658 110.490 108.800 0.052 0.000 2.241 28 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 28 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 28 G C 1.135 176.081 174.900 0.076 0.000 0.998 28 G CA -0.028 45.106 45.100 0.057 0.000 0.621 28 G HN 0.512 nan 8.290 nan 0.000 0.519 29 E N 0.544 120.797 120.200 0.088 0.000 2.107 29 E HA 0.110 4.461 4.350 0.001 0.000 0.191 29 E C 2.882 179.551 176.600 0.115 0.000 0.982 29 E CA 1.308 57.783 56.400 0.124 0.000 0.809 29 E CB -0.476 29.308 29.700 0.140 0.000 0.756 29 E HN 0.798 nan 8.360 nan 0.000 0.459 30 A N 1.666 124.546 122.820 0.100 0.000 1.933 30 A HA -0.075 4.245 4.320 0.001 0.000 0.218 30 A C 2.434 180.109 177.584 0.152 0.000 1.175 30 A CA 1.817 53.926 52.037 0.119 0.000 0.628 30 A CB -0.519 18.605 19.000 0.205 0.000 0.814 30 A HN 0.253 nan 8.150 nan 0.000 0.444 31 A N 0.139 123.039 122.820 0.134 0.000 1.917 31 A HA -0.229 4.092 4.320 0.001 0.000 0.219 31 A C 2.097 179.735 177.584 0.090 0.000 1.182 31 A CA 1.984 54.094 52.037 0.120 0.000 0.633 31 A CB -0.489 18.560 19.000 0.082 0.000 0.819 31 A HN 0.574 nan 8.150 nan 0.000 0.448 32 K N -0.572 119.877 120.400 0.081 0.000 2.063 32 K HA -0.090 4.230 4.320 0.001 0.000 0.208 32 K C 1.897 178.527 176.600 0.049 0.000 1.048 32 K CA 1.484 57.824 56.287 0.088 0.000 0.928 32 K CB -0.413 32.175 32.500 0.147 0.000 0.713 32 K HN 0.333 nan 8.250 nan 0.000 0.442 33 V N 0.630 120.504 119.914 -0.067 0.000 2.270 33 V HA -0.212 3.909 4.120 0.001 0.000 0.245 33 V C 1.944 177.782 176.094 -0.426 0.000 1.043 33 V CA 1.764 63.861 62.300 -0.338 0.000 1.014 33 V CB -0.476 30.891 31.823 -0.760 0.000 0.645 33 V HN 0.154 nan 8.190 nan 0.000 0.447 34 F N 0.012 119.894 119.950 -0.115 0.000 2.456 34 F HA 0.065 4.593 4.527 0.000 0.000 0.298 34 F C 2.385 178.127 175.800 -0.097 0.000 1.104 34 F CA 0.832 58.734 58.000 -0.164 0.000 1.435 34 F CB -0.494 38.409 39.000 -0.162 0.000 1.078 34 F HN 0.028 nan 8.300 nan 0.000 0.546 35 R N 1.361 121.913 120.500 0.087 0.000 2.092 35 R HA -0.009 4.331 4.340 0.001 0.000 0.231 35 R C 2.125 178.441 176.300 0.026 0.000 1.119 35 R CA 1.487 57.619 56.100 0.052 0.000 0.970 35 R CB -0.992 29.337 30.300 0.048 0.000 0.864 35 R HN 0.156 nan 8.270 nan 0.000 0.440 36 A N 0.595 123.421 122.820 0.011 0.000 1.877 36 A HA -0.089 4.231 4.320 0.001 0.000 0.216 36 A C 2.256 179.839 177.584 -0.001 0.000 1.186 36 A CA 1.594 53.638 52.037 0.011 0.000 0.620 36 A CB -0.633 18.382 19.000 0.026 0.000 0.822 36 A HN 0.348 nan 8.150 nan 0.000 0.443 37 L N -0.897 120.307 121.223 -0.031 0.000 2.056 37 L HA -0.142 4.198 4.340 0.001 0.000 0.207 37 L C 3.101 179.972 176.870 0.001 0.000 1.078 37 L CA 0.926 55.748 54.840 -0.029 0.000 0.749 37 L CB -0.641 41.357 42.059 -0.101 0.000 0.901 37 L HN 0.427 nan 8.230 nan 0.000 0.433 38 A N 0.206 123.034 122.820 0.013 0.000 1.883 38 A HA -0.252 4.069 4.320 0.001 0.000 0.217 38 A C 1.926 179.518 177.584 0.013 0.000 1.186 38 A CA 2.164 54.210 52.037 0.015 0.000 0.624 38 A CB -0.595 18.419 19.000 0.022 0.000 0.822 38 A HN 0.353 nan 8.150 nan 0.000 0.444 39 D N -0.069 120.340 120.400 0.014 0.000 2.178 39 D HA 0.010 4.651 4.640 0.001 0.000 0.201 39 D C 1.658 177.966 176.300 0.013 0.000 0.980 39 D CA 1.358 55.366 54.000 0.013 0.000 0.842 39 D CB -0.281 40.527 40.800 0.014 0.000 0.948 39 D HN 0.431 nan 8.370 nan 0.000 0.472 40 A N 1.101 123.930 122.820 0.014 0.000 2.359 40 A HA 0.035 4.356 4.320 0.001 0.000 0.240 40 A C 0.476 178.071 177.584 0.017 0.000 1.306 40 A CA 0.192 52.238 52.037 0.016 0.000 0.898 40 A CB -0.943 18.068 19.000 0.019 0.000 0.956 40 A HN 0.301 nan 8.150 nan 0.000 0.497 41 E N -0.369 119.840 120.200 0.015 0.000 2.257 41 E HA -0.236 4.115 4.350 0.001 0.000 0.224 41 E C -0.720 175.893 176.600 0.021 0.000 1.286 41 E CA 0.685 57.094 56.400 0.015 0.000 0.716 41 E CB -2.159 27.549 29.700 0.013 0.000 1.159 41 E HN 0.663 nan 8.360 nan 0.000 0.367 42 I N 1.585 122.170 120.570 0.025 0.000 2.312 42 I HA 0.115 4.286 4.170 0.001 0.000 0.291 42 I C 0.798 176.935 176.117 0.033 0.000 1.031 42 I CA -0.373 60.950 61.300 0.039 0.000 1.293 42 I CB 0.932 38.964 38.000 0.054 0.000 1.403 42 I HN 0.211 nan 8.210 nan 0.000 0.484 43 N N 8.644 127.368 118.700 0.039 0.000 2.469 43 N HA 0.271 5.011 4.740 0.001 0.000 0.239 43 N C -0.245 175.294 175.510 0.047 0.000 1.053 43 N CA -0.495 52.572 53.050 0.029 0.000 0.937 43 N CB 0.726 39.228 38.487 0.024 0.000 1.163 43 N HN 0.573 nan 8.380 nan 0.000 0.509 44 I N 0.166 120.756 120.570 0.034 0.000 2.886 44 I HA 0.349 4.520 4.170 0.001 0.000 0.299 44 I C 0.062 176.203 176.117 0.040 0.000 1.044 44 I CA -0.463 60.881 61.300 0.073 0.000 1.310 44 I CB 1.559 39.584 38.000 0.042 0.000 1.441 44 I HN 0.423 nan 8.210 nan 0.000 0.578 45 D N 2.974 123.419 120.400 0.074 0.000 3.061 45 D HA 0.263 4.904 4.640 0.001 0.000 0.243 45 D C 0.352 176.670 176.300 0.029 0.000 1.572 45 D CA 0.218 54.240 54.000 0.037 0.000 1.269 45 D CB 0.342 41.169 40.800 0.045 0.000 1.023 45 D HN 0.552 nan 8.370 nan 0.000 0.280 46 M N 1.180 120.817 119.600 0.062 0.000 2.233 46 M HA 0.368 4.848 4.480 0.001 0.000 0.350 46 M C -0.925 175.434 176.300 0.099 0.000 1.176 46 M CA -0.333 54.998 55.300 0.052 0.000 1.150 46 M CB 1.866 34.494 32.600 0.046 0.000 1.530 46 M HN -0.058 nan 8.290 nan 0.000 0.459 47 V N 4.919 124.862 119.914 0.047 0.000 2.709 47 V HA 0.604 4.725 4.120 0.001 0.000 0.308 47 V C -0.771 175.361 176.094 0.063 0.000 1.062 47 V CA -0.740 61.612 62.300 0.088 0.000 0.901 47 V CB 2.311 34.086 31.823 -0.081 0.000 1.003 47 V HN 0.749 nan 8.190 nan 0.000 0.425 48 L N 4.057 125.342 121.223 0.103 0.000 2.505 48 L HA 0.628 4.968 4.340 0.001 0.000 0.266 48 L C -1.190 175.720 176.870 0.066 0.000 0.954 48 L CA -0.168 54.706 54.840 0.057 0.000 0.852 48 L CB 2.130 44.210 42.059 0.034 0.000 1.282 48 L HN 0.838 nan 8.230 nan 0.000 0.403 49 Q N 3.955 123.783 119.800 0.046 0.000 2.263 49 Q HA 0.338 4.679 4.340 0.001 0.000 0.262 49 Q C -1.739 174.275 176.000 0.024 0.000 0.984 49 Q CA -0.600 55.229 55.803 0.042 0.000 0.813 49 Q CB 2.321 31.094 28.738 0.059 0.000 1.299 49 Q HN 0.643 nan 8.270 nan 0.000 0.428 50 N N 1.098 119.808 118.700 0.017 0.000 2.448 50 N HA 0.382 5.122 4.740 0.001 0.000 0.274 50 N C -0.439 175.080 175.510 0.014 0.000 1.239 50 N CA -0.178 52.879 53.050 0.011 0.000 0.982 50 N CB 1.393 39.884 38.487 0.007 0.000 1.199 50 N HN 0.485 nan 8.380 nan 0.000 0.576 51 V N -0.168 119.753 119.914 0.011 0.000 2.843 51 V HA 0.287 4.407 4.120 0.001 0.000 0.305 51 V C 0.739 176.842 176.094 0.015 0.000 1.065 51 V CA -0.868 61.440 62.300 0.013 0.000 1.116 51 V CB 0.057 31.886 31.823 0.010 0.000 0.968 51 V HN 0.683 nan 8.190 nan 0.000 0.487 52 S N 3.271 118.982 115.700 0.018 0.000 2.585 52 S HA 0.388 4.858 4.470 0.001 0.000 0.273 52 S C 0.397 175.008 174.600 0.017 0.000 1.339 52 S CA 0.000 58.213 58.200 0.020 0.000 1.028 52 S CB 0.834 64.049 63.200 0.025 0.000 0.906 52 S HN 1.927 nan 8.310 nan 0.000 0.528 53 S N 1.576 117.287 115.700 0.018 0.000 2.592 53 S HA 0.229 4.700 4.470 0.001 0.000 0.271 53 S C 1.058 175.667 174.600 0.016 0.000 1.326 53 S CA -0.649 57.560 58.200 0.015 0.000 1.024 53 S CB 0.758 63.968 63.200 0.016 0.000 0.921 53 S HN 0.675 nan 8.310 nan 0.000 0.527 54 V N 2.479 122.400 119.914 0.013 0.000 2.488 54 V HA -0.118 4.002 4.120 0.001 0.000 0.246 54 V C 2.566 178.668 176.094 0.013 0.000 1.046 54 V CA 1.973 64.280 62.300 0.012 0.000 1.053 54 V CB -1.386 30.443 31.823 0.010 0.000 0.679 54 V HN 1.009 nan 8.190 nan 0.000 0.458 55 E N 0.636 120.843 120.200 0.013 0.000 2.077 55 E HA -0.224 4.127 4.350 0.001 0.000 0.193 55 E C 1.348 177.957 176.600 0.015 0.000 0.989 55 E CA 1.723 58.131 56.400 0.013 0.000 0.800 55 E CB -0.217 29.490 29.700 0.012 0.000 0.746 55 E HN 0.534 nan 8.360 nan 0.000 0.452 56 D N -0.618 119.793 120.400 0.018 0.000 2.379 56 D HA 0.083 4.724 4.640 0.001 0.000 0.218 56 D C 1.240 177.555 176.300 0.025 0.000 1.006 56 D CA 0.984 54.997 54.000 0.022 0.000 0.893 56 D CB 0.623 41.439 40.800 0.027 0.000 1.019 56 D HN 0.334 nan 8.370 nan 0.000 0.503 57 G N 1.814 110.628 108.800 0.024 0.000 2.198 57 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 57 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 57 G C 0.506 175.427 174.900 0.035 0.000 1.025 57 G CA 1.061 46.177 45.100 0.027 0.000 0.769 57 G HN 0.528 nan 8.290 nan 0.000 0.507 58 T N -3.428 111.148 114.554 0.037 0.000 2.926 58 T HA 0.850 5.200 4.350 0.001 0.000 0.289 58 T C -0.335 174.387 174.700 0.037 0.000 1.054 58 T CA 0.260 62.388 62.100 0.046 0.000 1.015 58 T CB 3.167 72.068 68.868 0.056 0.000 1.167 58 T HN 1.101 nan 8.240 nan 0.000 0.526 59 T N -0.244 114.332 114.554 0.037 0.000 2.769 59 T HA 0.492 4.843 4.350 0.001 0.000 0.306 59 T C -2.138 172.569 174.700 0.012 0.000 1.400 59 T CA -0.680 61.435 62.100 0.024 0.000 1.007 59 T CB 1.708 70.592 68.868 0.025 0.000 1.392 59 T HN 0.723 nan 8.240 nan 0.000 0.500 60 D N 1.841 122.242 120.400 0.003 0.000 2.192 60 D HA 0.526 5.167 4.640 0.001 0.000 0.246 60 D C -0.378 175.917 176.300 -0.009 0.000 1.042 60 D CA -0.190 53.799 54.000 -0.017 0.000 0.847 60 D CB 1.498 42.288 40.800 -0.016 0.000 1.186 60 D HN 0.471 nan 8.370 nan 0.000 0.461 61 I N 1.445 121.997 120.570 -0.029 0.000 2.355 61 I HA 0.195 4.366 4.170 0.001 0.000 0.288 61 I C 0.070 176.220 176.117 0.054 0.000 0.999 61 I CA -0.384 60.939 61.300 0.038 0.000 1.163 61 I CB 1.631 39.655 38.000 0.041 0.000 1.316 61 I HN 0.005 nan 8.210 nan 0.000 0.454 62 T N 6.708 121.310 114.554 0.080 0.000 2.859 62 T HA 0.693 5.044 4.350 0.001 0.000 0.281 62 T C -0.582 174.223 174.700 0.175 0.000 1.005 62 T CA -0.296 61.816 62.100 0.020 0.000 1.025 62 T CB 1.056 69.906 68.868 -0.031 0.000 0.977 62 T HN 0.416 nan 8.240 nan 0.000 0.458 63 F N -0.435 119.553 119.950 0.063 0.000 2.643 63 F HA 0.833 5.360 4.527 0.001 0.000 0.314 63 F C -0.160 175.678 175.800 0.064 0.000 1.096 63 F CA -1.222 56.837 58.000 0.098 0.000 0.953 63 F CB 1.046 40.182 39.000 0.227 0.000 1.345 63 F HN 0.543 nan 8.300 nan 0.000 0.468 64 T N -0.600 114.116 114.554 0.270 0.000 2.932 64 T HA 0.825 5.175 4.350 0.001 0.000 0.289 64 T C -0.551 174.308 174.700 0.264 0.000 1.039 64 T CA -0.389 61.805 62.100 0.156 0.000 1.024 64 T CB 1.299 70.212 68.868 0.075 0.000 1.090 64 T HN 1.732 nan 8.240 nan 0.000 0.496 65 C N -0.721 118.691 119.300 0.187 0.000 3.306 65 C HA 0.807 5.268 4.460 0.001 0.000 0.335 65 C C -3.146 171.915 174.990 0.117 0.000 1.382 65 C CA -2.032 57.093 59.018 0.178 0.000 1.254 65 C CB 0.467 28.362 27.740 0.258 0.000 1.555 65 C HN 0.710 nan 8.230 nan 0.000 0.463 66 P HA 0.244 nan 4.420 nan 0.000 0.266 66 P C 0.680 178.033 177.300 0.089 0.000 1.195 66 P CA 0.247 63.392 63.100 0.076 0.000 0.768 66 P CB 0.437 32.175 31.700 0.063 0.000 0.838 67 R N 1.622 122.166 120.500 0.073 0.000 2.105 67 R HA -0.148 4.192 4.340 0.001 0.000 0.239 67 R C 2.189 178.558 176.300 0.114 0.000 1.135 67 R CA 2.179 58.333 56.100 0.090 0.000 0.967 67 R CB -0.790 29.544 30.300 0.056 0.000 0.861 67 R HN 0.629 nan 8.270 nan 0.000 0.442 68 S N 1.000 116.749 115.700 0.082 0.000 2.383 68 S HA -0.150 4.320 4.470 0.001 0.000 0.229 68 S C 1.319 175.963 174.600 0.074 0.000 1.030 68 S CA 1.433 59.675 58.200 0.071 0.000 1.002 68 S CB -0.163 63.067 63.200 0.050 0.000 0.829 68 S HN 0.240 nan 8.310 nan 0.000 0.467 69 D N 1.465 121.915 120.400 0.084 0.000 2.349 69 D HA 0.138 4.778 4.640 0.001 0.000 0.224 69 D C 1.927 178.290 176.300 0.106 0.000 1.029 69 D CA 0.749 54.800 54.000 0.083 0.000 0.879 69 D CB -0.472 40.382 40.800 0.088 0.000 0.906 69 D HN 0.584 nan 8.370 nan 0.000 0.528 70 G N 1.115 110.007 108.800 0.155 0.000 2.422 70 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 70 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 70 G C 1.886 176.740 174.900 -0.077 0.000 1.146 70 G CA 0.399 45.646 45.100 0.244 0.000 0.769 70 G HN 0.149 nan 8.290 nan 0.000 0.547 71 R N -0.202 120.192 120.500 -0.177 0.000 2.062 71 R HA 0.138 4.478 4.340 0.001 0.000 0.231 71 R C 2.632 178.830 176.300 -0.171 0.000 1.136 71 R CA 1.328 57.232 56.100 -0.327 0.000 0.948 71 R CB -0.523 29.667 30.300 -0.183 0.000 0.845 71 R HN 0.308 nan 8.270 nan 0.000 0.430 72 R N -0.168 120.294 120.500 -0.064 0.000 2.120 72 R HA -0.055 4.286 4.340 0.001 0.000 0.234 72 R C 1.943 178.247 176.300 0.007 0.000 1.123 72 R CA 1.323 57.410 56.100 -0.022 0.000 0.975 72 R CB -0.216 30.086 30.300 0.003 0.000 0.866 72 R HN 0.277 nan 8.270 nan 0.000 0.446 73 A N 0.911 123.754 122.820 0.039 0.000 1.865 73 A HA -0.213 4.107 4.320 0.001 0.000 0.217 73 A C 2.183 179.817 177.584 0.083 0.000 1.191 73 A CA 1.469 53.572 52.037 0.111 0.000 0.623 73 A CB -0.512 18.633 19.000 0.240 0.000 0.826 73 A HN 0.290 nan 8.150 nan 0.000 0.444 74 M N -1.173 118.423 119.600 -0.006 0.000 2.082 74 M HA -0.190 4.290 4.480 0.001 0.000 0.258 74 M C 2.108 178.398 176.300 -0.017 0.000 1.069 74 M CA 2.171 57.442 55.300 -0.048 0.000 1.102 74 M CB -0.845 31.617 32.600 -0.231 0.000 1.336 74 M HN 0.535 nan 8.290 nan 0.000 0.404 75 E N 0.378 120.554 120.200 -0.040 0.000 2.110 75 E HA -0.116 4.234 4.350 0.001 0.000 0.193 75 E C 1.809 178.424 176.600 0.025 0.000 0.988 75 E CA 0.949 57.340 56.400 -0.014 0.000 0.804 75 E CB -0.124 29.559 29.700 -0.029 0.000 0.745 75 E HN 0.343 nan 8.360 nan 0.000 0.458 76 I N 0.277 120.869 120.570 0.036 0.000 2.179 76 I HA -0.245 3.925 4.170 0.001 0.000 0.242 76 I C 1.972 178.150 176.117 0.102 0.000 1.088 76 I CA 0.968 62.301 61.300 0.055 0.000 1.357 76 I CB -0.779 37.250 38.000 0.048 0.000 1.051 76 I HN 0.240 nan 8.210 nan 0.000 0.409 77 L N 0.424 121.725 121.223 0.131 0.000 2.056 77 L HA -0.169 4.171 4.340 0.001 0.000 0.207 77 L C 2.449 179.523 176.870 0.340 0.000 1.078 77 L CA 1.523 56.516 54.840 0.254 0.000 0.749 77 L CB -1.452 40.683 42.059 0.126 0.000 0.901 77 L HN 0.180 nan 8.230 nan 0.000 0.433 78 K N 0.533 121.048 120.400 0.192 0.000 2.044 78 K HA -0.198 4.122 4.320 0.001 0.000 0.210 78 K C 2.081 178.740 176.600 0.098 0.000 1.049 78 K CA 1.556 57.932 56.287 0.150 0.000 0.927 78 K CB -0.011 32.533 32.500 0.073 0.000 0.713 78 K HN 0.174 nan 8.250 nan 0.000 0.443 79 K N -0.132 120.309 120.400 0.068 0.000 2.148 79 K HA -0.048 4.273 4.320 0.001 0.000 0.204 79 K C 1.815 178.412 176.600 -0.004 0.000 1.050 79 K CA 0.815 57.115 56.287 0.023 0.000 0.942 79 K CB -0.064 32.447 32.500 0.018 0.000 0.724 79 K HN 0.180 nan 8.250 nan 0.000 0.446 80 L N 1.361 122.608 121.223 0.041 0.000 2.610 80 L HA -0.045 4.295 4.340 0.001 0.000 0.232 80 L C 0.829 177.482 176.870 -0.363 0.000 1.149 80 L CA 0.230 55.052 54.840 -0.029 0.000 0.872 80 L CB 0.048 42.212 42.059 0.175 0.000 0.992 80 L HN 0.222 nan 8.230 nan 0.000 0.447 81 Q N 0.368 119.948 119.800 -0.367 0.000 2.409 81 Q HA 0.205 4.545 4.340 0.001 0.000 0.240 81 Q C 0.168 175.950 176.000 -0.363 0.000 1.226 81 Q CA 0.553 56.002 55.803 -0.591 0.000 0.895 81 Q CB 0.643 29.233 28.738 -0.247 0.000 1.491 81 Q HN 0.407 nan 8.270 nan 0.000 0.509 82 V N 1.114 120.787 119.914 -0.402 0.000 3.887 82 V HA 0.194 4.314 4.120 0.001 0.000 0.171 82 V C 0.110 176.067 176.094 -0.228 0.000 1.450 82 V CA 0.612 62.768 62.300 -0.239 0.000 1.106 82 V CB 0.088 31.815 31.823 -0.161 0.000 1.124 82 V HN 0.401 nan 8.190 nan 0.000 0.576 83 Q N 0.292 119.945 119.800 -0.245 0.000 3.825 83 Q HA 0.717 5.058 4.340 0.001 0.000 0.218 83 Q C 0.809 176.700 176.000 -0.183 0.000 0.882 83 Q CA 0.669 56.357 55.803 -0.192 0.000 0.766 83 Q CB 0.305 28.977 28.738 -0.110 0.000 1.497 83 Q HN 2.712 nan 8.270 nan 0.000 0.428 87 T N -2.082 112.621 114.554 0.249 0.000 2.976 87 T HA 0.146 4.497 4.350 0.001 0.000 0.257 87 T C 0.346 175.136 174.700 0.149 0.000 1.051 87 T CA 1.364 63.549 62.100 0.142 0.000 1.141 87 T CB 0.951 69.875 68.868 0.093 0.000 0.881 87 T HN 0.426 nan 8.240 nan 0.000 0.461 88 N N -1.324 117.487 118.700 0.186 0.000 3.116 88 N HA 0.449 5.189 4.740 0.001 0.000 0.244 88 N C -2.407 173.181 175.510 0.131 0.000 1.485 88 N CA -0.666 52.474 53.050 0.149 0.000 0.884 88 N CB 2.159 40.696 38.487 0.082 0.000 1.415 88 N HN 0.008 nan 8.380 nan 0.000 0.524 89 V N 2.076 122.047 119.914 0.095 0.000 2.686 89 V HA 0.537 4.657 4.120 0.001 0.000 0.306 89 V C -0.372 175.737 176.094 0.025 0.000 1.065 89 V CA -0.599 61.717 62.300 0.027 0.000 0.894 89 V CB 1.693 33.541 31.823 0.042 0.000 1.004 89 V HN 0.472 nan 8.190 nan 0.000 0.424 90 L N 3.632 124.853 121.223 -0.003 0.000 2.313 90 L HA 0.664 5.004 4.340 0.001 0.000 0.268 90 L C -1.240 175.672 176.870 0.071 0.000 1.010 90 L CA -0.899 53.956 54.840 0.026 0.000 0.814 90 L CB 1.881 43.937 42.059 -0.005 0.000 1.304 90 L HN 0.608 nan 8.230 nan 0.000 0.441 91 Y N 0.690 120.948 120.300 -0.070 0.000 2.499 91 Y HA 0.543 5.094 4.550 0.001 0.000 0.347 91 Y C -1.365 174.496 175.900 -0.066 0.000 0.987 91 Y CA -1.324 56.731 58.100 -0.076 0.000 1.044 91 Y CB 1.930 40.363 38.460 -0.045 0.000 1.245 91 Y HN 0.517 nan 8.280 nan 0.000 0.461 92 D N 3.199 123.178 120.400 -0.702 0.000 2.591 92 D HA 0.183 4.824 4.640 0.001 0.000 0.222 92 D C -1.283 174.600 176.300 -0.695 0.000 1.360 92 D CA -0.450 53.207 54.000 -0.571 0.000 0.967 92 D CB 0.960 41.593 40.800 -0.278 0.000 1.456 92 D HN 0.642 nan 8.370 nan 0.000 0.588 93 D N 2.042 122.063 120.400 -0.631 0.000 2.501 93 D HA 0.066 4.707 4.640 0.001 0.000 0.226 93 D C 0.198 176.389 176.300 -0.182 0.000 1.198 93 D CA 0.040 53.808 54.000 -0.387 0.000 0.830 93 D CB 0.198 40.817 40.800 -0.301 0.000 1.014 93 D HN 0.426 nan 8.370 nan 0.000 0.496 94 Q N 0.172 119.874 119.800 -0.164 0.000 2.110 94 Q HA 0.235 4.575 4.340 0.001 0.000 0.232 94 Q C -0.261 175.693 176.000 -0.078 0.000 0.810 94 Q CA -0.296 55.450 55.803 -0.094 0.000 1.083 94 Q CB 2.183 30.876 28.738 -0.076 0.000 1.193 94 Q HN 0.117 nan 8.270 nan 0.000 0.471 95 V N 0.649 120.508 119.914 -0.093 0.000 2.686 95 V HA 0.619 4.739 4.120 0.001 0.000 0.295 95 V C 0.131 176.201 176.094 -0.039 0.000 1.055 95 V CA 0.161 62.421 62.300 -0.066 0.000 1.050 95 V CB 1.191 32.966 31.823 -0.079 0.000 0.984 95 V HN 0.322 nan 8.190 nan 0.000 0.482 96 G N 4.872 113.659 108.800 -0.021 0.000 2.542 96 G HA2 0.529 4.490 3.960 0.001 0.000 0.311 96 G HA3 0.529 4.490 3.960 0.001 0.000 0.311 96 G C -1.258 173.647 174.900 0.008 0.000 1.298 96 G CA -0.724 44.373 45.100 -0.005 0.000 0.973 96 G HN 0.806 nan 8.290 nan 0.000 0.487 97 K N 0.993 121.403 120.400 0.016 0.000 2.206 97 K HA 0.647 4.968 4.320 0.001 0.000 0.264 97 K C -1.279 175.348 176.600 0.046 0.000 0.967 97 K CA -0.630 55.675 56.287 0.029 0.000 0.844 97 K CB 2.108 34.621 32.500 0.022 0.000 1.099 97 K HN 0.344 nan 8.250 nan 0.000 0.441 98 V N 3.130 123.090 119.914 0.076 0.000 2.789 98 V HA 0.692 4.812 4.120 0.001 0.000 0.311 98 V C -1.613 174.585 176.094 0.173 0.000 1.073 98 V CA -0.172 62.192 62.300 0.106 0.000 0.921 98 V CB 2.110 33.993 31.823 0.100 0.000 1.009 98 V HN 1.008 nan 8.190 nan 0.000 0.426 99 S N 5.904 121.699 115.700 0.158 0.000 2.537 99 S HA 0.704 5.175 4.470 0.001 0.000 0.271 99 S C -1.440 173.245 174.600 0.141 0.000 1.148 99 S CA -0.711 57.577 58.200 0.147 0.000 0.868 99 S CB 1.633 64.855 63.200 0.037 0.000 1.115 99 S HN 1.203 nan 8.310 nan 0.000 0.461 100 L N 2.415 123.723 121.223 0.142 0.000 2.296 100 L HA 0.803 5.144 4.340 0.001 0.000 0.286 100 L C -1.157 175.686 176.870 -0.044 0.000 1.023 100 L CA -0.392 54.485 54.840 0.061 0.000 0.812 100 L CB 1.383 43.522 42.059 0.134 0.000 1.223 100 L HN 0.692 nan 8.230 nan 0.000 0.421 101 V N 5.154 125.035 119.914 -0.055 0.000 2.630 101 V HA 1.018 5.138 4.120 0.001 0.000 0.305 101 V C 0.562 176.615 176.094 -0.069 0.000 1.046 101 V CA 0.333 62.600 62.300 -0.055 0.000 0.934 101 V CB 0.873 32.677 31.823 -0.032 0.000 1.003 101 V HN 1.062 nan 8.190 nan 0.000 0.451 102 G N 2.004 110.767 108.800 -0.061 0.000 2.441 102 G HA2 0.744 4.705 3.960 0.001 0.000 0.225 102 G HA3 0.744 4.705 3.960 0.001 0.000 0.225 102 G C -1.295 173.578 174.900 -0.045 0.000 1.200 102 G CA 0.304 45.370 45.100 -0.056 0.000 0.947 102 G HN 1.416 nan 8.290 nan 0.000 0.484 103 A N -2.178 120.618 122.820 -0.040 0.000 2.604 103 A HA 0.829 5.150 4.320 0.001 0.000 0.295 103 A C 0.677 178.249 177.584 -0.021 0.000 1.067 103 A CA 0.942 52.961 52.037 -0.029 0.000 0.683 103 A CB 0.929 19.916 19.000 -0.022 0.000 1.281 103 A HN 2.736 nan 8.150 nan 0.000 0.407 104 G N 0.243 109.034 108.800 -0.015 0.000 2.198 104 G HA2 -0.209 3.751 3.960 0.001 0.000 0.257 104 G HA3 -0.209 3.751 3.960 0.001 0.000 0.257 104 G C 0.623 175.531 174.900 0.013 0.000 1.042 104 G CA 0.739 45.838 45.100 -0.002 0.000 0.791 104 G HN 0.846 nan 8.290 nan 0.000 0.502 105 M N -0.770 118.829 119.600 -0.002 0.000 2.558 105 M HA 0.110 4.590 4.480 0.001 0.000 0.255 105 M C 2.342 178.648 176.300 0.011 0.000 1.113 105 M CA 1.388 56.690 55.300 0.003 0.000 1.097 105 M CB -0.064 32.513 32.600 -0.038 0.000 1.426 105 M HN 0.343 nan 8.290 nan 0.000 0.488 106 K N 0.321 120.724 120.400 0.005 0.000 2.057 106 K HA -0.120 4.201 4.320 0.001 0.000 0.206 106 K C 2.152 178.770 176.600 0.030 0.000 1.050 106 K CA 1.495 57.785 56.287 0.006 0.000 0.935 106 K CB -0.053 32.446 32.500 -0.001 0.000 0.715 106 K HN 0.102 nan 8.250 nan 0.000 0.439 107 S N -0.449 115.278 115.700 0.045 0.000 2.447 107 S HA -0.159 4.312 4.470 0.001 0.000 0.233 107 S C 0.151 174.836 174.600 0.143 0.000 1.006 107 S CA 0.824 59.063 58.200 0.066 0.000 0.957 107 S CB -0.183 63.044 63.200 0.044 0.000 0.773 107 S HN 0.422 nan 8.310 nan 0.000 0.507 108 H N 1.065 120.138 119.070 0.005 0.000 2.791 108 H HA 0.401 4.957 4.556 0.001 0.000 0.272 108 H C -2.061 173.282 175.328 0.024 0.000 1.188 108 H CA -2.156 53.902 56.048 0.017 0.000 1.436 108 H CB 1.509 31.284 29.762 0.023 0.000 1.467 108 H HN 0.105 nan 8.280 nan 0.000 0.500 109 P HA -0.015 nan 4.420 nan 0.000 0.230 109 P C 1.461 178.663 177.300 -0.164 0.000 1.158 109 P CA 0.812 63.849 63.100 -0.105 0.000 0.769 109 P CB 0.209 31.874 31.700 -0.058 0.000 0.807 110 G N 0.569 109.140 108.800 -0.383 0.000 2.470 110 G HA2 -0.172 3.788 3.960 0.001 0.000 0.220 110 G HA3 -0.172 3.788 3.960 0.001 0.000 0.220 110 G C 1.561 176.425 174.900 -0.061 0.000 1.121 110 G CA 0.380 45.314 45.100 -0.277 0.000 0.766 110 G HN 0.178 nan 8.290 nan 0.000 0.553 111 V N 1.024 120.926 119.914 -0.020 0.000 2.295 111 V HA -0.181 3.939 4.120 0.001 0.000 0.246 111 V C 3.125 179.354 176.094 0.226 0.000 1.049 111 V CA 2.340 64.751 62.300 0.186 0.000 1.024 111 V CB -0.990 30.872 31.823 0.065 0.000 0.648 111 V HN 0.378 nan 8.190 nan 0.000 0.447 112 T N 0.551 115.156 114.554 0.085 0.000 2.708 112 T HA -0.177 4.173 4.350 0.001 0.000 0.266 112 T C 2.092 176.872 174.700 0.133 0.000 1.037 112 T CA 1.688 63.833 62.100 0.074 0.000 1.146 112 T CB -0.489 68.373 68.868 -0.009 0.000 0.865 112 T HN 0.568 nan 8.240 nan 0.000 0.435 113 A N 1.712 124.580 122.820 0.080 0.000 1.865 113 A HA -0.176 4.145 4.320 0.001 0.000 0.217 113 A C 2.220 179.861 177.584 0.096 0.000 1.191 113 A CA 1.835 53.912 52.037 0.065 0.000 0.623 113 A CB -0.699 18.309 19.000 0.014 0.000 0.826 113 A HN 0.572 nan 8.150 nan 0.000 0.444 114 E N -1.536 118.732 120.200 0.113 0.000 2.110 114 E HA -0.182 4.168 4.350 0.001 0.000 0.193 114 E C 1.732 178.379 176.600 0.079 0.000 0.988 114 E CA 1.182 57.605 56.400 0.037 0.000 0.804 114 E CB -0.269 29.418 29.700 -0.023 0.000 0.745 114 E HN 0.702 nan 8.360 nan 0.000 0.458 115 F N 0.954 121.024 119.950 0.200 0.000 2.095 115 F HA -0.274 4.254 4.527 0.001 0.000 0.298 115 F C 2.149 177.992 175.800 0.071 0.000 1.104 115 F CA 1.291 59.418 58.000 0.212 0.000 1.232 115 F CB 0.076 39.195 39.000 0.198 0.000 0.987 115 F HN -0.008 nan 8.300 nan 0.000 0.475 116 M N 0.022 119.831 119.600 0.348 0.000 2.229 116 M HA -0.146 4.335 4.480 0.001 0.000 0.264 116 M C 1.945 178.281 176.300 0.060 0.000 1.063 116 M CA 1.390 56.812 55.300 0.204 0.000 1.114 116 M CB -1.458 31.232 32.600 0.150 0.000 1.387 116 M HN 0.253 nan 8.290 nan 0.000 0.420 117 E N 0.456 120.669 120.200 0.023 0.000 2.150 117 E HA -0.069 4.281 4.350 0.001 0.000 0.193 117 E C 2.146 178.698 176.600 -0.081 0.000 0.985 117 E CA 1.068 57.449 56.400 -0.032 0.000 0.814 117 E CB -0.079 29.594 29.700 -0.044 0.000 0.752 117 E HN 0.501 nan 8.360 nan 0.000 0.466 118 A N 0.888 123.626 122.820 -0.136 0.000 1.877 118 A HA -0.167 4.153 4.320 0.001 0.000 0.216 118 A C 2.012 179.507 177.584 -0.148 0.000 1.186 118 A CA 1.154 53.077 52.037 -0.191 0.000 0.620 118 A CB -0.404 18.415 19.000 -0.302 0.000 0.822 118 A HN 0.116 nan 8.150 nan 0.000 0.443 119 L N -0.437 120.700 121.223 -0.143 0.000 2.291 119 L HA 0.014 4.354 4.340 0.001 0.000 0.214 119 L C 2.438 179.281 176.870 -0.046 0.000 1.120 119 L CA 1.584 56.368 54.840 -0.093 0.000 0.799 119 L CB -0.713 41.307 42.059 -0.066 0.000 0.925 119 L HN 0.485 nan 8.230 nan 0.000 0.446 120 R N -0.174 120.304 120.500 -0.036 0.000 2.073 120 R HA -0.130 4.210 4.340 0.001 0.000 0.229 120 R C 1.578 177.859 176.300 -0.031 0.000 1.120 120 R CA 1.547 57.633 56.100 -0.023 0.000 0.967 120 R CB -0.048 30.242 30.300 -0.016 0.000 0.862 120 R HN 0.302 nan 8.270 nan 0.000 0.436 121 D N 0.358 120.731 120.400 -0.045 0.000 2.149 121 D HA -0.118 4.522 4.640 0.001 0.000 0.201 121 D C 1.767 178.043 176.300 -0.040 0.000 0.972 121 D CA 1.460 55.434 54.000 -0.043 0.000 0.835 121 D CB -0.009 40.758 40.800 -0.055 0.000 0.966 121 D HN 0.311 nan 8.370 nan 0.000 0.476 122 V N -1.538 118.348 119.914 -0.047 0.000 3.573 122 V HA 0.107 4.227 4.120 0.001 0.000 0.270 122 V C 0.655 176.732 176.094 -0.029 0.000 1.221 122 V CA 0.199 62.476 62.300 -0.039 0.000 1.163 122 V CB -0.699 31.097 31.823 -0.045 0.000 0.847 122 V HN 0.095 nan 8.190 nan 0.000 0.468 123 N N -0.309 118.374 118.700 -0.027 0.000 2.816 123 N HA -0.170 4.571 4.740 0.001 0.000 0.247 123 N C -0.492 175.009 175.510 -0.015 0.000 1.100 123 N CA 0.973 54.012 53.050 -0.018 0.000 0.687 123 N CB -1.300 37.178 38.487 -0.016 0.000 1.003 123 N HN 0.649 nan 8.380 nan 0.000 0.554 124 V N 1.454 121.359 119.914 -0.016 0.000 2.435 124 V HA 0.480 4.600 4.120 0.001 0.000 0.290 124 V C 0.248 176.343 176.094 0.001 0.000 1.030 124 V CA -0.875 61.420 62.300 -0.008 0.000 0.881 124 V CB 1.644 33.461 31.823 -0.011 0.000 0.983 124 V HN 0.396 nan 8.190 nan 0.000 0.445 125 N N 5.577 124.279 118.700 0.004 0.000 2.470 125 N HA 0.295 5.035 4.740 0.001 0.000 0.268 125 N C -0.464 175.058 175.510 0.020 0.000 1.136 125 N CA -0.021 53.035 53.050 0.009 0.000 0.961 125 N CB 0.540 39.029 38.487 0.003 0.000 1.067 125 N HN 0.659 nan 8.380 nan 0.000 0.468 126 I N 3.239 123.829 120.570 0.032 0.000 2.308 126 I HA 0.084 4.255 4.170 0.001 0.000 0.293 126 I C 1.064 177.197 176.117 0.028 0.000 1.078 126 I CA -0.086 61.243 61.300 0.048 0.000 1.292 126 I CB 0.760 38.808 38.000 0.079 0.000 1.423 126 I HN 0.630 nan 8.210 nan 0.000 0.493 127 E N 5.405 125.616 120.200 0.018 0.000 2.318 127 E HA 0.166 4.516 4.350 0.001 0.000 0.193 127 E C -0.025 176.575 176.600 -0.001 0.000 0.998 127 E CA 0.475 56.877 56.400 0.003 0.000 0.859 127 E CB 0.749 30.445 29.700 -0.008 0.000 0.812 127 E HN 0.489 nan 8.360 nan 0.000 0.492 128 L N 0.462 121.687 121.223 0.004 0.000 2.506 128 L HA 0.482 4.822 4.340 0.001 0.000 0.257 128 L C -1.897 174.970 176.870 -0.005 0.000 0.964 128 L CA -0.608 54.229 54.840 -0.004 0.000 0.836 128 L CB 2.006 44.059 42.059 -0.010 0.000 1.384 128 L HN -0.150 nan 8.230 nan 0.000 0.410 129 I N 2.243 122.802 120.570 -0.018 0.000 2.686 129 I HA 0.565 4.736 4.170 0.001 0.000 0.295 129 I C -0.932 175.154 176.117 -0.051 0.000 1.114 129 I CA -0.610 60.664 61.300 -0.043 0.000 1.038 129 I CB 2.199 40.170 38.000 -0.048 0.000 1.238 129 I HN 0.506 nan 8.210 nan 0.000 0.420 130 S N 3.420 119.074 115.700 -0.076 0.000 2.536 130 S HA 0.511 4.981 4.470 0.001 0.000 0.246 130 S C -0.635 173.907 174.600 -0.096 0.000 1.077 130 S CA -0.415 57.744 58.200 -0.067 0.000 1.091 130 S CB 0.881 64.054 63.200 -0.044 0.000 1.148 130 S HN 0.844 nan 8.310 nan 0.000 0.447 131 T N 0.983 115.478 114.554 -0.099 0.000 2.910 131 T HA 0.950 5.301 4.350 0.001 0.000 0.287 131 T C -0.037 174.612 174.700 -0.085 0.000 1.050 131 T CA -0.144 61.885 62.100 -0.119 0.000 1.011 131 T CB 1.680 70.457 68.868 -0.152 0.000 1.195 131 T HN 1.281 nan 8.240 nan 0.000 0.540 132 S N -0.775 114.874 115.700 -0.085 0.000 2.703 132 S HA 0.382 4.852 4.470 0.001 0.000 0.273 132 S C 0.513 175.076 174.600 -0.061 0.000 1.178 132 S CA -0.870 57.292 58.200 -0.062 0.000 0.838 132 S CB 0.742 63.910 63.200 -0.053 0.000 1.178 132 S HN 0.724 nan 8.310 nan 0.000 0.494 133 E N 0.354 120.526 120.200 -0.045 0.000 2.267 133 E HA -0.085 4.266 4.350 0.001 0.000 0.197 133 E C 1.426 177.999 176.600 -0.045 0.000 0.998 133 E CA 1.781 58.158 56.400 -0.039 0.000 0.830 133 E CB -0.476 29.208 29.700 -0.027 0.000 0.751 133 E HN 0.687 nan 8.360 nan 0.000 0.491 134 I N -3.189 117.351 120.570 -0.050 0.000 4.227 134 I HA 0.298 4.468 4.170 0.001 0.000 0.334 134 I C 0.520 176.599 176.117 -0.063 0.000 1.341 134 I CA -0.420 60.850 61.300 -0.051 0.000 1.123 134 I CB 0.760 38.737 38.000 -0.039 0.000 1.097 134 I HN -0.222 nan 8.210 nan 0.000 0.399 135 R N 1.865 122.318 120.500 -0.079 0.000 2.535 135 R HA 0.534 4.875 4.340 0.001 0.000 0.274 135 R C -1.793 174.421 176.300 -0.144 0.000 1.090 135 R CA -0.658 55.386 56.100 -0.094 0.000 0.930 135 R CB 2.350 32.607 30.300 -0.072 0.000 1.223 135 R HN 0.068 nan 8.270 nan 0.000 0.441 136 I N 3.117 123.563 120.570 -0.206 0.000 2.354 136 I HA 0.321 4.491 4.170 0.001 0.000 0.286 136 I C -0.349 175.542 176.117 -0.377 0.000 1.007 136 I CA -0.381 60.687 61.300 -0.387 0.000 1.167 136 I CB 1.231 38.824 38.000 -0.678 0.000 1.320 136 I HN 0.475 nan 8.210 nan 0.000 0.458 137 S N 5.572 121.111 115.700 -0.268 0.000 2.503 137 S HA 0.851 5.321 4.470 0.001 0.000 0.301 137 S C -0.158 174.371 174.600 -0.119 0.000 1.087 137 S CA -0.629 57.488 58.200 -0.138 0.000 1.042 137 S CB 2.718 65.876 63.200 -0.070 0.000 1.043 137 S HN 0.480 nan 8.310 nan 0.000 0.489 138 V N 0.804 120.716 119.914 -0.004 0.000 3.114 138 V HA 0.708 4.828 4.120 0.001 0.000 0.308 138 V C -1.455 174.671 176.094 0.054 0.000 1.168 138 V CA -1.028 61.296 62.300 0.039 0.000 1.015 138 V CB 1.477 33.383 31.823 0.138 0.000 1.050 138 V HN 0.753 nan 8.190 nan 0.000 0.433 139 L N 3.880 125.123 121.223 0.034 0.000 2.346 139 L HA 0.825 5.165 4.340 0.001 0.000 0.274 139 L C -0.334 176.548 176.870 0.020 0.000 1.007 139 L CA -0.650 54.201 54.840 0.020 0.000 0.818 139 L CB 1.807 43.864 42.059 -0.003 0.000 1.284 139 L HN 0.906 nan 8.230 nan 0.000 0.424 140 I N -1.587 118.990 120.570 0.012 0.000 3.352 140 I HA 0.577 4.747 4.170 0.001 0.000 0.316 140 I C -0.875 175.237 176.117 -0.009 0.000 1.214 140 I CA -1.372 59.931 61.300 0.007 0.000 0.934 140 I CB 1.719 39.730 38.000 0.018 0.000 1.310 140 I HN 0.349 nan 8.210 nan 0.000 0.475 141 R N 2.177 122.669 120.500 -0.012 0.000 2.570 141 R HA 0.061 4.402 4.340 0.001 0.000 0.277 141 R C 1.121 177.413 176.300 -0.014 0.000 1.039 141 R CA 0.262 56.350 56.100 -0.020 0.000 1.065 141 R CB -0.064 30.225 30.300 -0.018 0.000 0.964 141 R HN 0.892 nan 8.270 nan 0.000 0.428 142 E N 1.339 121.528 120.200 -0.019 0.000 2.160 142 E HA -0.244 4.106 4.350 0.001 0.000 0.195 142 E C -0.035 176.560 176.600 -0.007 0.000 0.991 142 E CA 1.416 57.809 56.400 -0.013 0.000 0.810 142 E CB 0.018 29.707 29.700 -0.017 0.000 0.742 142 E HN 0.419 nan 8.360 nan 0.000 0.466 143 D N 1.280 121.674 120.400 -0.010 0.000 2.264 143 D HA -0.101 4.540 4.640 0.001 0.000 0.208 143 D C 0.845 177.142 176.300 -0.005 0.000 0.966 143 D CA 0.889 54.885 54.000 -0.007 0.000 0.864 143 D CB -0.173 40.621 40.800 -0.009 0.000 0.933 143 D HN 0.241 nan 8.370 nan 0.000 0.499 144 D N -0.182 120.214 120.400 -0.005 0.000 2.328 144 D HA -0.006 4.635 4.640 0.001 0.000 0.226 144 D C 1.879 178.178 176.300 -0.002 0.000 1.066 144 D CA -0.138 53.859 54.000 -0.005 0.000 0.861 144 D CB 0.335 41.131 40.800 -0.006 0.000 0.912 144 D HN 0.117 nan 8.370 nan 0.000 0.521 145 L N 0.975 122.200 121.223 0.003 0.000 2.046 145 L HA -0.138 4.203 4.340 0.001 0.000 0.208 145 L C 1.394 178.271 176.870 0.012 0.000 1.077 145 L CA 1.782 56.627 54.840 0.009 0.000 0.747 145 L CB -0.168 41.898 42.059 0.012 0.000 0.896 145 L HN -0.160 nan 8.230 nan 0.000 0.432 146 D N -0.872 119.535 120.400 0.012 0.000 2.149 146 D HA -0.051 4.590 4.640 0.001 0.000 0.201 146 D C 2.226 178.533 176.300 0.012 0.000 0.972 146 D CA 1.231 55.241 54.000 0.018 0.000 0.835 146 D CB -0.156 40.652 40.800 0.014 0.000 0.966 146 D HN 0.374 nan 8.370 nan 0.000 0.476 147 A N 0.879 123.699 122.820 -0.000 0.000 1.933 147 A HA -0.040 4.280 4.320 0.001 0.000 0.218 147 A C 2.247 179.817 177.584 -0.023 0.000 1.175 147 A CA 2.116 54.147 52.037 -0.010 0.000 0.628 147 A CB -0.680 18.311 19.000 -0.014 0.000 0.814 147 A HN 0.234 nan 8.150 nan 0.000 0.444 148 A N -0.190 122.613 122.820 -0.028 0.000 1.854 148 A HA 0.241 4.562 4.320 0.001 0.000 0.214 148 A C 2.540 180.083 177.584 -0.069 0.000 1.192 148 A CA 1.936 53.936 52.037 -0.062 0.000 0.611 148 A CB -1.139 17.831 19.000 -0.050 0.000 0.832 148 A HN 1.049 nan 8.150 nan 0.000 0.442 149 A N -0.231 122.578 122.820 -0.019 0.000 1.908 149 A HA -0.203 4.117 4.320 0.001 0.000 0.218 149 A C 2.202 179.837 177.584 0.085 0.000 1.181 149 A CA 2.226 54.270 52.037 0.012 0.000 0.627 149 A CB -0.481 18.560 19.000 0.069 0.000 0.818 149 A HN 0.476 nan 8.150 nan 0.000 0.445 150 R N -0.148 120.406 120.500 0.089 0.000 2.081 150 R HA -0.064 4.276 4.340 0.001 0.000 0.235 150 R C 2.228 178.561 176.300 0.056 0.000 1.131 150 R CA 1.825 57.986 56.100 0.102 0.000 0.960 150 R CB -0.674 29.651 30.300 0.042 0.000 0.856 150 R HN 0.432 nan 8.270 nan 0.000 0.436 151 A N 0.263 123.073 122.820 -0.016 0.000 1.902 151 A HA -0.114 4.206 4.320 0.001 0.000 0.217 151 A C 2.191 179.712 177.584 -0.104 0.000 1.181 151 A CA 1.474 53.469 52.037 -0.070 0.000 0.623 151 A CB -0.596 18.341 19.000 -0.106 0.000 0.818 151 A HN 0.351 nan 8.150 nan 0.000 0.443 152 L N -1.553 119.599 121.223 -0.118 0.000 2.093 152 L HA -0.162 4.178 4.340 0.001 0.000 0.208 152 L C 2.660 179.544 176.870 0.025 0.000 1.085 152 L CA 1.129 55.918 54.840 -0.085 0.000 0.755 152 L CB -0.712 41.261 42.059 -0.144 0.000 0.904 152 L HN 0.449 nan 8.230 nan 0.000 0.435 153 H N 0.260 119.357 119.070 0.046 0.000 2.353 153 H HA -0.145 4.412 4.556 0.001 0.000 0.300 153 H C 2.179 177.526 175.328 0.032 0.000 1.090 153 H CA 1.600 57.683 56.048 0.058 0.000 1.327 153 H CB 0.101 29.880 29.762 0.028 0.000 1.383 153 H HN 0.454 nan 8.280 nan 0.000 0.508 154 E N 0.282 120.545 120.200 0.105 0.000 2.031 154 E HA -0.161 4.189 4.350 0.001 0.000 0.193 154 E C 2.371 178.943 176.600 -0.047 0.000 0.994 154 E CA 0.519 56.932 56.400 0.022 0.000 0.800 154 E CB 0.091 29.783 29.700 -0.014 0.000 0.752 154 E HN 0.237 nan 8.360 nan 0.000 0.447 155 Q N -0.243 119.463 119.800 -0.156 0.000 2.124 155 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 155 Q C 1.562 177.304 176.000 -0.429 0.000 0.977 155 Q CA 1.454 57.040 55.803 -0.362 0.000 0.850 155 Q CB 0.024 28.401 28.738 -0.602 0.000 0.901 155 Q HN 0.315 nan 8.270 nan 0.000 0.429 156 F N -0.357 119.590 119.950 -0.004 0.000 2.704 156 F HA 0.181 4.709 4.527 0.001 0.000 0.304 156 F C 0.428 176.248 175.800 0.032 0.000 1.094 156 F CA -0.433 57.576 58.000 0.014 0.000 1.275 156 F CB 0.669 39.672 39.000 0.004 0.000 1.073 156 F HN -0.100 nan 8.300 nan 0.000 0.586 157 Q N 2.072 121.975 119.800 0.172 0.000 2.387 157 Q HA -0.131 4.210 4.340 0.001 0.000 0.342 157 Q C -1.312 174.787 176.000 0.165 0.000 1.318 157 Q CA 0.581 56.465 55.803 0.135 0.000 0.909 157 Q CB -1.196 27.598 28.738 0.094 0.000 1.032 157 Q HN 0.496 nan 8.270 nan 0.000 0.308 158 L N 0.000 121.350 121.223 0.211 0.000 2.949 158 L HA 0.000 4.340 4.340 0.001 0.000 0.249 158 L CA 0.000 54.985 54.840 0.242 0.000 0.813 158 L CB 0.000 42.273 42.059 0.357 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502