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 3lm8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTINIVAGGP KNLIPDLTGY TDEHTLWIGV DKGTVTLLDA GIIPVEAFGD DATA SEQUENCE FDSITEQERR RIEKAAPALH VYQAEKDQTD LDLALDWALE KQPDIIQIFG DATA SEQUENCE ITGGRADHFL GNIQLLYKGV KTNIKIRLID KQNHIQXFPP GEYDIEKDEN DATA SEQUENCE KRYISFIPFS EDIHELTLTG FKYPLNNCHI TLGSTLCISN ELIHSRGTFS DATA SEQUENCE FVKGILIXIR STDL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.006 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2 K CB 0.000 32.510 32.500 0.016 0.000 1.064 3 T N 1.282 115.841 114.554 0.008 0.000 2.863 3 T HA 0.630 4.858 4.350 -0.204 0.000 0.285 3 T C -0.687 173.971 174.700 -0.070 0.000 1.009 3 T CA -0.644 61.434 62.100 -0.036 0.000 0.989 3 T CB 0.826 69.669 68.868 -0.042 0.000 1.004 3 T HN 0.313 nan 8.240 nan 0.000 0.455 4 I N 3.287 123.805 120.570 -0.087 0.000 2.436 4 I HA 0.412 4.459 4.170 -0.204 0.000 0.289 4 I C -0.743 175.281 176.117 -0.156 0.000 1.010 4 I CA -0.999 60.253 61.300 -0.080 0.000 1.098 4 I CB 1.775 39.788 38.000 0.023 0.000 1.266 4 I HN 0.428 nan 8.210 nan 0.000 0.434 5 N N 7.316 125.851 118.700 -0.276 0.000 2.372 5 N HA 0.595 5.213 4.740 -0.204 0.000 0.285 5 N C -0.922 174.619 175.510 0.051 0.000 1.008 5 N CA -0.372 52.527 53.050 -0.252 0.000 0.880 5 N CB 2.261 40.177 38.487 -0.951 0.000 1.239 5 N HN 0.430 nan 8.380 nan 0.000 0.484 6 I N 1.196 121.855 120.570 0.149 0.000 2.404 6 I HA 0.376 4.424 4.170 -0.204 0.000 0.293 6 I C -0.389 175.909 176.117 0.303 0.000 0.992 6 I CA -1.062 60.341 61.300 0.172 0.000 1.149 6 I CB 1.848 39.864 38.000 0.027 0.000 1.315 6 I HN -0.010 nan 8.210 nan 0.000 0.446 7 V N 5.983 126.066 119.914 0.281 0.000 2.293 7 V HA 0.489 4.487 4.120 -0.204 0.000 0.275 7 V C 0.648 176.835 176.094 0.156 0.000 1.021 7 V CA -0.488 61.972 62.300 0.266 0.000 0.815 7 V CB 1.091 33.035 31.823 0.203 0.000 1.025 7 V HN 0.888 nan 8.190 nan 0.000 0.448 8 A N 3.629 126.540 122.820 0.153 0.000 2.310 8 A HA 0.618 4.816 4.320 -0.204 0.000 0.260 8 A C 1.333 178.988 177.584 0.119 0.000 1.112 8 A CA 0.250 52.363 52.037 0.125 0.000 0.804 8 A CB 0.283 19.379 19.000 0.160 0.000 1.081 8 A HN 1.038 nan 8.150 nan 0.000 0.499 9 G N -0.237 108.628 108.800 0.108 0.000 3.639 9 G HA2 0.445 4.283 3.960 -0.204 0.000 0.279 9 G HA3 0.445 4.283 3.960 -0.204 0.000 0.279 9 G C 0.524 175.436 174.900 0.020 0.000 1.312 9 G CA 0.424 45.559 45.100 0.058 0.000 1.355 9 G HN 1.029 nan 8.290 nan 0.000 0.595 10 G N 0.555 109.360 108.800 0.007 0.000 2.580 10 G HA2 0.551 4.389 3.960 -0.204 0.000 0.278 10 G HA3 0.551 4.389 3.960 -0.204 0.000 0.278 10 G C -2.107 172.754 174.900 -0.064 0.000 1.212 10 G CA -1.119 43.906 45.100 -0.125 0.000 0.939 10 G HN 0.158 nan 8.290 nan 0.000 0.513 11 P HA 0.117 nan 4.420 nan 0.000 0.268 11 P C 0.269 177.558 177.300 -0.018 0.000 1.204 11 P CA -0.025 63.049 63.100 -0.044 0.000 0.768 11 P CB 1.342 33.011 31.700 -0.052 0.000 0.842 12 K N 2.726 123.121 120.400 -0.009 0.000 2.152 12 K HA -0.201 3.997 4.320 -0.204 0.000 0.206 12 K C 1.625 178.230 176.600 0.007 0.000 1.048 12 K CA 2.171 58.458 56.287 0.001 0.000 0.933 12 K CB -0.491 32.005 32.500 -0.007 0.000 0.721 12 K HN 0.607 nan 8.250 nan 0.000 0.447 13 N N 0.386 119.086 118.700 -0.000 0.000 2.381 13 N HA -0.127 4.491 4.740 -0.204 0.000 0.182 13 N C 1.145 176.661 175.510 0.010 0.000 1.025 13 N CA 0.667 53.719 53.050 0.003 0.000 0.888 13 N CB 0.023 38.507 38.487 -0.005 0.000 0.965 13 N HN -0.012 nan 8.380 nan 0.000 0.438 14 L N 0.466 121.694 121.223 0.009 0.000 2.592 14 L HA 0.339 4.556 4.340 -0.204 0.000 0.227 14 L C 0.363 177.267 176.870 0.057 0.000 1.127 14 L CA 0.136 54.984 54.840 0.014 0.000 0.884 14 L CB -0.783 41.267 42.059 -0.015 0.000 1.065 14 L HN 0.293 nan 8.230 nan 0.000 0.457 15 I N 0.837 121.451 120.570 0.072 0.000 2.385 15 I HA 0.251 4.299 4.170 -0.204 0.000 0.294 15 I C -1.838 174.353 176.117 0.124 0.000 0.988 15 I CA -1.718 59.657 61.300 0.126 0.000 1.265 15 I CB 1.370 39.433 38.000 0.106 0.000 1.388 15 I HN -0.097 nan 8.210 nan 0.000 0.480 16 P HA 0.058 nan 4.420 nan 0.000 0.277 16 P C -1.012 176.372 177.300 0.140 0.000 1.276 16 P CA -0.438 62.784 63.100 0.203 0.000 0.788 16 P CB 0.376 32.297 31.700 0.367 0.000 1.114 17 D N -0.350 120.141 120.400 0.151 0.000 2.371 17 D HA 0.006 4.524 4.640 -0.204 0.000 0.256 17 D C 0.749 177.143 176.300 0.157 0.000 1.193 17 D CA 0.366 54.425 54.000 0.098 0.000 0.881 17 D CB 0.023 40.870 40.800 0.078 0.000 1.143 17 D HN 0.176 nan 8.370 nan 0.000 0.473 18 L N 2.849 124.090 121.223 0.029 0.000 2.162 18 L HA -0.060 4.158 4.340 -0.204 0.000 0.205 18 L C 2.325 179.284 176.870 0.149 0.000 1.086 18 L CA 0.476 55.332 54.840 0.027 0.000 0.778 18 L CB -0.703 41.160 42.059 -0.325 0.000 0.928 18 L HN 0.454 nan 8.230 nan 0.000 0.446 19 T N 0.615 115.181 114.554 0.020 0.000 2.594 19 T HA -0.279 3.949 4.350 -0.204 0.000 0.266 19 T C 1.739 176.499 174.700 0.099 0.000 1.070 19 T CA 2.008 64.125 62.100 0.028 0.000 1.166 19 T CB -0.770 68.095 68.868 -0.005 0.000 0.862 19 T HN 0.597 nan 8.240 nan 0.000 0.436 20 G N -1.108 107.731 108.800 0.065 0.000 2.586 20 G HA2 -0.147 3.691 3.960 -0.204 0.000 0.215 20 G HA3 -0.147 3.691 3.960 -0.204 0.000 0.215 20 G C 0.905 175.784 174.900 -0.034 0.000 1.128 20 G CA 0.269 45.362 45.100 -0.011 0.000 0.774 20 G HN 0.553 nan 8.290 nan 0.000 0.543 21 Y N 1.077 121.486 120.300 0.182 0.000 2.457 21 Y HA 0.156 4.599 4.550 -0.177 0.000 0.263 21 Y C 1.800 177.871 175.900 0.286 0.000 1.164 21 Y CA 0.105 58.340 58.100 0.224 0.000 1.274 21 Y CB 0.139 38.755 38.460 0.259 0.000 1.097 21 Y HN 0.107 nan 8.280 nan 0.000 0.523 22 T N -1.385 113.435 114.554 0.444 0.000 2.884 22 T HA 0.398 4.626 4.350 -0.204 0.000 0.298 22 T C -0.547 174.289 174.700 0.226 0.000 0.998 22 T CA -0.498 61.858 62.100 0.426 0.000 1.124 22 T CB 1.802 70.853 68.868 0.305 0.000 0.931 22 T HN 0.240 nan 8.240 nan 0.000 0.531 23 D N 0.176 120.690 120.400 0.190 0.000 2.622 23 D HA 0.152 4.670 4.640 -0.204 0.000 0.255 23 D C 0.841 177.167 176.300 0.043 0.000 1.246 23 D CA -0.590 53.467 54.000 0.095 0.000 0.795 23 D CB 1.282 42.137 40.800 0.091 0.000 1.369 23 D HN 0.648 nan 8.370 nan 0.000 0.425 24 E N 0.295 120.458 120.200 -0.062 0.000 2.333 24 E HA -0.213 4.015 4.350 -0.204 0.000 0.198 24 E C 0.056 176.458 176.600 -0.329 0.000 1.007 24 E CA 1.107 57.381 56.400 -0.210 0.000 0.845 24 E CB -0.058 29.439 29.700 -0.338 0.000 0.766 24 E HN 0.404 nan 8.360 nan 0.000 0.507 25 H N 0.091 119.189 119.070 0.047 0.000 2.481 25 H HA 0.302 4.734 4.556 -0.206 0.000 0.273 25 H C -0.740 174.591 175.328 0.006 0.000 1.145 25 H CA -0.076 55.990 56.048 0.029 0.000 0.964 25 H CB 0.796 30.571 29.762 0.021 0.000 1.722 25 H HN -0.042 nan 8.280 nan 0.000 0.573 26 T N 2.210 116.803 114.554 0.065 0.000 2.985 26 T HA 0.356 4.584 4.350 -0.204 0.000 0.315 26 T C 0.277 174.931 174.700 -0.076 0.000 1.001 26 T CA -0.504 61.564 62.100 -0.053 0.000 1.016 26 T CB 1.226 70.024 68.868 -0.116 0.000 0.993 26 T HN 0.122 nan 8.240 nan 0.000 0.454 27 L N 2.710 123.904 121.223 -0.048 0.000 2.375 27 L HA 0.636 4.853 4.340 -0.204 0.000 0.271 27 L C -0.606 176.255 176.870 -0.016 0.000 1.107 27 L CA -0.698 54.188 54.840 0.076 0.000 0.806 27 L CB 0.984 43.145 42.059 0.170 0.000 1.146 27 L HN 0.570 nan 8.230 nan 0.000 0.447 28 W N 3.335 124.695 121.300 0.100 0.000 2.706 28 W HA 0.743 5.285 4.660 -0.197 0.000 0.346 28 W C -0.469 176.082 176.519 0.052 0.000 1.071 28 W CA -0.470 56.918 57.345 0.072 0.000 1.206 28 W CB 1.499 30.982 29.460 0.038 0.000 1.413 28 W HN 0.205 nan 8.180 nan 0.000 0.542 29 I N 0.368 121.125 120.570 0.312 0.000 2.722 29 I HA 0.927 4.975 4.170 -0.204 0.000 0.295 29 I C -0.140 176.076 176.117 0.165 0.000 1.161 29 I CA -1.182 60.213 61.300 0.159 0.000 1.032 29 I CB 1.962 39.990 38.000 0.047 0.000 1.244 29 I HN 0.492 nan 8.210 nan 0.000 0.421 30 G N 3.882 112.753 108.800 0.119 0.000 2.388 30 G HA2 0.650 4.488 3.960 -0.204 0.000 0.330 30 G HA3 0.650 4.488 3.960 -0.204 0.000 0.330 30 G C -1.215 173.737 174.900 0.087 0.000 1.142 30 G CA -0.725 44.428 45.100 0.088 0.000 0.908 30 G HN 0.485 nan 8.290 nan 0.000 0.473 31 V N 2.458 122.408 119.914 0.060 0.000 2.483 31 V HA 0.436 4.434 4.120 -0.204 0.000 0.297 31 V C 0.326 176.426 176.094 0.011 0.000 1.027 31 V CA 0.001 62.328 62.300 0.045 0.000 0.855 31 V CB 1.035 32.871 31.823 0.022 0.000 0.995 31 V HN 1.188 nan 8.190 nan 0.000 0.424 32 D N 3.720 124.099 120.400 -0.035 0.000 3.301 32 D HA -0.250 4.267 4.640 -0.204 0.000 0.217 32 D C 1.419 177.684 176.300 -0.058 0.000 1.548 32 D CA 1.498 55.462 54.000 -0.061 0.000 1.118 32 D CB 0.063 40.860 40.800 -0.005 0.000 0.684 32 D HN 0.484 nan 8.370 nan 0.000 0.821 33 K N -0.200 120.182 120.400 -0.030 0.000 2.293 33 K HA -0.120 4.078 4.320 -0.204 0.000 0.204 33 K C 2.013 178.607 176.600 -0.009 0.000 1.045 33 K CA 1.463 57.739 56.287 -0.017 0.000 0.933 33 K CB -0.917 31.580 32.500 -0.005 0.000 0.736 33 K HN 0.520 nan 8.250 nan 0.000 0.463 34 G N 0.928 109.732 108.800 0.007 0.000 2.469 34 G HA2 -0.347 3.491 3.960 -0.204 0.000 0.219 34 G HA3 -0.347 3.491 3.960 -0.204 0.000 0.219 34 G C 1.567 176.470 174.900 0.004 0.000 1.150 34 G CA 1.834 46.948 45.100 0.024 0.000 0.763 34 G HN 0.470 nan 8.290 nan 0.000 0.561 35 T N -0.459 114.090 114.554 -0.008 0.000 2.833 35 T HA -0.088 4.140 4.350 -0.204 0.000 0.269 35 T C 2.345 177.031 174.700 -0.023 0.000 1.054 35 T CA 1.751 63.842 62.100 -0.014 0.000 1.135 35 T CB -0.260 68.593 68.868 -0.024 0.000 0.869 35 T HN 0.030 nan 8.240 nan 0.000 0.466 36 V N 1.788 121.692 119.914 -0.018 0.000 2.295 36 V HA -0.154 3.843 4.120 -0.204 0.000 0.246 36 V C 3.016 179.091 176.094 -0.031 0.000 1.049 36 V CA 2.434 64.727 62.300 -0.012 0.000 1.024 36 V CB -1.210 30.613 31.823 0.000 0.000 0.648 36 V HN 0.615 nan 8.190 nan 0.000 0.447 37 T N 0.510 115.044 114.554 -0.034 0.000 2.720 37 T HA -0.195 4.033 4.350 -0.204 0.000 0.268 37 T C 1.872 176.514 174.700 -0.098 0.000 1.037 37 T CA 1.631 63.700 62.100 -0.051 0.000 1.144 37 T CB -0.348 68.499 68.868 -0.035 0.000 0.864 37 T HN 0.308 nan 8.240 nan 0.000 0.444 38 L N -0.000 121.154 121.223 -0.114 0.000 2.046 38 L HA -0.091 4.126 4.340 -0.204 0.000 0.208 38 L C 2.390 179.153 176.870 -0.179 0.000 1.077 38 L CA 0.801 55.520 54.840 -0.202 0.000 0.747 38 L CB -0.565 41.385 42.059 -0.181 0.000 0.896 38 L HN 0.202 nan 8.230 nan 0.000 0.432 39 L N -0.383 120.775 121.223 -0.108 0.000 2.083 39 L HA -0.225 3.993 4.340 -0.204 0.000 0.209 39 L C 2.212 179.033 176.870 -0.081 0.000 1.083 39 L CA 1.664 56.455 54.840 -0.083 0.000 0.752 39 L CB -0.961 41.072 42.059 -0.043 0.000 0.899 39 L HN 0.241 nan 8.230 nan 0.000 0.433 40 D N -0.464 119.892 120.400 -0.074 0.000 2.117 40 D HA -0.139 4.378 4.640 -0.204 0.000 0.197 40 D C 2.167 178.419 176.300 -0.081 0.000 0.987 40 D CA 1.490 55.452 54.000 -0.063 0.000 0.829 40 D CB -0.052 40.718 40.800 -0.051 0.000 0.961 40 D HN 0.339 nan 8.370 nan 0.000 0.460 41 A N -0.373 122.376 122.820 -0.118 0.000 2.066 41 A HA 0.304 4.502 4.320 -0.204 0.000 0.218 41 A C 1.871 179.368 177.584 -0.144 0.000 1.157 41 A CA 1.647 53.600 52.037 -0.139 0.000 0.670 41 A CB -0.110 18.768 19.000 -0.203 0.000 0.804 41 A HN 0.322 nan 8.150 nan 0.000 0.453 42 G N -1.669 107.043 108.800 -0.146 0.000 2.168 42 G HA2 -0.149 3.689 3.960 -0.204 0.000 0.197 42 G HA3 -0.149 3.689 3.960 -0.204 0.000 0.197 42 G C 0.017 174.817 174.900 -0.167 0.000 0.997 42 G CA 0.011 45.035 45.100 -0.126 0.000 0.658 42 G HN 0.430 nan 8.290 nan 0.000 0.513 43 I N 2.101 122.512 120.570 -0.264 0.000 2.392 43 I HA 0.486 4.533 4.170 -0.204 0.000 0.295 43 I C 0.211 176.181 176.117 -0.245 0.000 0.985 43 I CA -1.145 59.939 61.300 -0.360 0.000 1.221 43 I CB 1.411 38.937 38.000 -0.790 0.000 1.366 43 I HN -0.139 nan 8.210 nan 0.000 0.467 44 I N 6.869 127.351 120.570 -0.147 0.000 2.354 44 I HA 0.384 4.432 4.170 -0.204 0.000 0.292 44 I C -2.209 173.907 176.117 -0.001 0.000 0.989 44 I CA -2.269 58.996 61.300 -0.058 0.000 1.188 44 I CB 1.069 39.060 38.000 -0.015 0.000 1.342 44 I HN 0.211 nan 8.210 nan 0.000 0.457 45 P HA 0.112 nan 4.420 nan 0.000 0.274 45 P C 1.054 178.409 177.300 0.091 0.000 1.231 45 P CA -0.356 62.798 63.100 0.090 0.000 0.790 45 P CB 0.993 32.729 31.700 0.059 0.000 0.951 46 V N -1.432 118.553 119.914 0.118 0.000 2.535 46 V HA 0.089 4.086 4.120 -0.204 0.000 0.246 46 V C 0.503 176.628 176.094 0.051 0.000 1.045 46 V CA 1.343 63.710 62.300 0.112 0.000 1.058 46 V CB -0.632 31.297 31.823 0.176 0.000 0.689 46 V HN 0.355 nan 8.190 nan 0.000 0.461 47 E N 0.202 120.375 120.200 -0.044 0.000 2.423 47 E HA 0.854 5.081 4.350 -0.204 0.000 0.269 47 E C -0.901 175.626 176.600 -0.123 0.000 0.948 47 E CA -0.263 56.041 56.400 -0.160 0.000 0.802 47 E CB 2.282 31.664 29.700 -0.529 0.000 1.339 47 E HN 0.503 nan 8.360 nan 0.000 0.445 48 A N 0.873 123.557 122.820 -0.227 0.000 2.488 48 A HA 0.689 4.887 4.320 -0.204 0.000 0.298 48 A C -1.685 175.744 177.584 -0.258 0.000 1.044 48 A CA -0.646 51.330 52.037 -0.101 0.000 0.693 48 A CB 0.697 19.643 19.000 -0.090 0.000 1.272 48 A HN 0.357 nan 8.150 nan 0.000 0.402 49 F N 1.169 121.026 119.950 -0.156 0.000 2.522 49 F HA 0.842 5.256 4.527 -0.188 0.000 0.324 49 F C 0.926 176.645 175.800 -0.135 0.000 1.077 49 F CA 0.384 58.309 58.000 -0.125 0.000 0.944 49 F CB 2.312 41.231 39.000 -0.134 0.000 1.175 49 F HN 1.449 nan 8.300 nan 0.000 0.468 50 G N 2.059 110.890 108.800 0.051 0.000 2.422 50 G HA2 0.230 4.067 3.960 -0.204 0.000 0.607 50 G HA3 0.230 4.067 3.960 -0.204 0.000 0.607 50 G C -1.861 172.959 174.900 -0.133 0.000 1.270 50 G CA -0.574 44.507 45.100 -0.032 0.000 0.992 50 G HN 0.868 nan 8.290 nan 0.000 0.499 51 D N -1.960 118.356 120.400 -0.139 0.000 2.650 51 D HA 0.748 5.266 4.640 -0.204 0.000 0.255 51 D C 0.429 176.559 176.300 -0.283 0.000 1.135 51 D CA -0.821 53.110 54.000 -0.116 0.000 1.099 51 D CB 0.519 41.340 40.800 0.036 0.000 1.273 51 D HN 0.268 nan 8.370 nan 0.000 0.628 52 F N -0.881 119.072 119.950 0.006 0.000 2.678 52 F HA 0.155 4.563 4.527 -0.199 0.000 0.305 52 F C 1.091 176.896 175.800 0.008 0.000 1.090 52 F CA -0.380 57.623 58.000 0.005 0.000 1.272 52 F CB -0.133 38.866 39.000 -0.002 0.000 1.060 52 F HN 0.290 nan 8.300 nan 0.000 0.576 53 D N -1.419 119.065 120.400 0.141 0.000 2.389 53 D HA -0.156 4.362 4.640 -0.204 0.000 0.221 53 D C 1.893 178.233 176.300 0.066 0.000 0.974 53 D CA 1.089 55.145 54.000 0.094 0.000 0.923 53 D CB -0.291 40.549 40.800 0.067 0.000 0.892 53 D HN 0.137 nan 8.370 nan 0.000 0.518 54 S N -0.932 114.800 115.700 0.053 0.000 2.505 54 S HA 0.196 4.544 4.470 -0.204 0.000 0.216 54 S C 0.562 175.187 174.600 0.041 0.000 1.018 54 S CA -0.597 57.623 58.200 0.034 0.000 0.911 54 S CB -0.254 62.954 63.200 0.013 0.000 0.818 54 S HN 0.373 nan 8.310 nan 0.000 0.497 55 I N 0.491 121.103 120.570 0.071 0.000 2.577 55 I HA 0.520 4.568 4.170 -0.204 0.000 0.300 55 I C 0.292 176.470 176.117 0.102 0.000 0.990 55 I CA -0.281 61.074 61.300 0.091 0.000 1.283 55 I CB 0.679 38.766 38.000 0.144 0.000 1.411 55 I HN -0.244 nan 8.210 nan 0.000 0.515 56 T N 3.706 118.305 114.554 0.075 0.000 2.882 56 T HA 0.139 4.367 4.350 -0.204 0.000 0.287 56 T C 1.265 175.995 174.700 0.051 0.000 1.014 56 T CA -0.104 62.028 62.100 0.054 0.000 1.049 56 T CB 0.718 69.606 68.868 0.033 0.000 1.001 56 T HN 0.818 nan 8.240 nan 0.000 0.525 57 E N 2.347 122.564 120.200 0.028 0.000 2.055 57 E HA -0.331 3.897 4.350 -0.204 0.000 0.209 57 E C 1.859 178.462 176.600 0.004 0.000 1.036 57 E CA 1.522 57.926 56.400 0.008 0.000 0.849 57 E CB -0.394 29.307 29.700 0.001 0.000 0.767 57 E HN 0.562 nan 8.360 nan 0.000 0.461 58 Q N 1.123 120.928 119.800 0.008 0.000 2.030 58 Q HA -0.164 4.054 4.340 -0.204 0.000 0.204 58 Q C 2.084 178.093 176.000 0.015 0.000 0.986 58 Q CA 2.128 57.934 55.803 0.005 0.000 0.843 58 Q CB -0.179 28.562 28.738 0.005 0.000 0.904 58 Q HN 0.434 nan 8.270 nan 0.000 0.420 59 E N -0.489 119.728 120.200 0.030 0.000 2.147 59 E HA -0.280 3.948 4.350 -0.204 0.000 0.199 59 E C 2.045 178.688 176.600 0.072 0.000 1.005 59 E CA 1.221 57.650 56.400 0.048 0.000 0.810 59 E CB -0.123 29.613 29.700 0.059 0.000 0.736 59 E HN 0.229 nan 8.360 nan 0.000 0.460 60 R N 0.440 120.981 120.500 0.070 0.000 2.062 60 R HA -0.048 4.170 4.340 -0.204 0.000 0.229 60 R C 2.337 178.634 176.300 -0.006 0.000 1.128 60 R CA 0.948 57.079 56.100 0.051 0.000 0.960 60 R CB 0.093 30.351 30.300 -0.071 0.000 0.855 60 R HN 0.045 nan 8.270 nan 0.000 0.432 61 R N -0.039 120.450 120.500 -0.020 0.000 2.083 61 R HA -0.176 4.041 4.340 -0.204 0.000 0.237 61 R C 2.426 178.722 176.300 -0.006 0.000 1.137 61 R CA 1.661 57.747 56.100 -0.024 0.000 0.951 61 R CB -0.443 29.843 30.300 -0.022 0.000 0.851 61 R HN 0.206 nan 8.270 nan 0.000 0.434 62 R N 0.919 121.423 120.500 0.005 0.000 2.105 62 R HA -0.128 4.090 4.340 -0.204 0.000 0.239 62 R C 2.254 178.563 176.300 0.016 0.000 1.135 62 R CA 1.412 57.517 56.100 0.008 0.000 0.967 62 R CB -0.211 30.095 30.300 0.010 0.000 0.861 62 R HN 0.210 nan 8.270 nan 0.000 0.442 63 I N 0.528 121.120 120.570 0.036 0.000 2.163 63 I HA -0.253 3.794 4.170 -0.204 0.000 0.240 63 I C 2.058 178.197 176.117 0.036 0.000 1.081 63 I CA 1.536 62.867 61.300 0.052 0.000 1.353 63 I CB -0.349 37.721 38.000 0.118 0.000 1.054 63 I HN 0.301 nan 8.210 nan 0.000 0.407 64 E N 0.804 121.017 120.200 0.021 0.000 2.097 64 E HA -0.310 3.917 4.350 -0.204 0.000 0.196 64 E C 2.128 178.728 176.600 0.000 0.000 1.000 64 E CA 1.348 57.750 56.400 0.002 0.000 0.804 64 E CB -0.176 29.506 29.700 -0.030 0.000 0.740 64 E HN 0.389 nan 8.360 nan 0.000 0.454 65 K N 0.704 121.103 120.400 -0.002 0.000 2.057 65 K HA -0.110 4.088 4.320 -0.204 0.000 0.207 65 K C 2.007 178.607 176.600 -0.000 0.000 1.049 65 K CA 1.268 57.553 56.287 -0.004 0.000 0.931 65 K CB -0.051 32.446 32.500 -0.006 0.000 0.714 65 K HN 0.088 nan 8.250 nan 0.000 0.440 66 A N -0.093 122.728 122.820 0.003 0.000 2.123 66 A HA 0.275 4.473 4.320 -0.204 0.000 0.214 66 A C 0.808 178.396 177.584 0.007 0.000 1.152 66 A CA 0.785 52.823 52.037 0.001 0.000 0.728 66 A CB 0.198 19.196 19.000 -0.003 0.000 0.814 66 A HN 0.314 nan 8.150 nan 0.000 0.464 67 A N -0.456 122.373 122.820 0.014 0.000 3.307 67 A HA 0.588 4.785 4.320 -0.204 0.000 0.289 67 A C -1.896 175.703 177.584 0.026 0.000 1.138 67 A CA -0.721 51.329 52.037 0.022 0.000 0.860 67 A CB 0.327 19.343 19.000 0.028 0.000 1.318 67 A HN 0.066 nan 8.150 nan 0.000 0.551 68 P HA -0.175 nan 4.420 nan 0.000 0.214 68 P C 1.422 178.734 177.300 0.020 0.000 1.163 68 P CA 2.200 65.307 63.100 0.013 0.000 0.889 68 P CB 0.347 32.051 31.700 0.007 0.000 0.790 69 A N -1.211 121.624 122.820 0.025 0.000 2.327 69 A HA 0.112 4.309 4.320 -0.204 0.000 0.228 69 A C 0.606 178.223 177.584 0.054 0.000 1.275 69 A CA -0.296 51.760 52.037 0.031 0.000 0.875 69 A CB -1.332 17.684 19.000 0.027 0.000 0.925 69 A HN 0.138 nan 8.150 nan 0.000 0.493 70 L N 1.213 122.470 121.223 0.057 0.000 2.530 70 L HA 0.101 4.319 4.340 -0.204 0.000 0.273 70 L C 0.353 177.279 176.870 0.094 0.000 1.141 70 L CA 0.193 55.075 54.840 0.069 0.000 0.905 70 L CB -0.746 41.349 42.059 0.059 0.000 1.202 70 L HN 0.475 nan 8.230 nan 0.000 0.473 71 H N 4.563 123.615 119.070 -0.030 0.000 2.582 71 H HA 0.439 4.873 4.556 -0.203 0.000 0.345 71 H C -1.229 174.027 175.328 -0.120 0.000 1.104 71 H CA -0.825 55.164 56.048 -0.099 0.000 1.390 71 H CB 1.199 30.869 29.762 -0.153 0.000 1.461 71 H HN 0.497 nan 8.280 nan 0.000 0.551 72 V N 6.728 126.290 119.914 -0.587 0.000 2.407 72 V HA 0.098 4.095 4.120 -0.204 0.000 0.291 72 V C -1.009 174.640 176.094 -0.742 0.000 1.018 72 V CA -0.734 61.261 62.300 -0.507 0.000 0.842 72 V CB 0.704 32.453 31.823 -0.124 0.000 0.996 72 V HN 0.611 nan 8.190 nan 0.000 0.426 73 Y N 2.921 122.705 120.300 -0.861 0.000 2.336 73 Y HA 0.415 4.846 4.550 -0.199 0.000 0.335 73 Y C 0.711 176.459 175.900 -0.254 0.000 1.046 73 Y CA -0.137 57.612 58.100 -0.585 0.000 1.198 73 Y CB 0.684 38.701 38.460 -0.738 0.000 1.182 73 Y HN 0.500 nan 8.280 nan 0.000 0.502 74 Q N 1.878 121.681 119.800 0.005 0.000 2.260 74 Q HA 0.654 4.872 4.340 -0.204 0.000 0.238 74 Q C -0.282 175.778 176.000 0.100 0.000 0.948 74 Q CA -0.447 55.383 55.803 0.045 0.000 0.895 74 Q CB 1.791 30.552 28.738 0.038 0.000 1.218 74 Q HN 0.856 nan 8.270 nan 0.000 0.470 75 A N 1.940 124.812 122.820 0.087 0.000 2.240 75 A HA 0.358 4.555 4.320 -0.204 0.000 0.292 75 A C -0.018 177.609 177.584 0.071 0.000 1.121 75 A CA -0.277 51.815 52.037 0.091 0.000 0.851 75 A CB 0.426 19.469 19.000 0.072 0.000 1.167 75 A HN 0.721 nan 8.150 nan 0.000 0.503 76 E N -0.024 120.214 120.200 0.064 0.000 2.685 76 E HA 0.088 4.316 4.350 -0.204 0.000 0.208 76 E C 0.290 176.915 176.600 0.041 0.000 0.996 76 E CA 0.355 56.787 56.400 0.052 0.000 1.054 76 E CB -0.035 29.697 29.700 0.054 0.000 1.075 76 E HN 0.848 nan 8.360 nan 0.000 0.460 77 K N 0.187 120.611 120.400 0.038 0.000 3.510 77 K HA -0.277 3.920 4.320 -0.204 0.000 0.312 77 K C -0.142 176.474 176.600 0.026 0.000 1.271 77 K CA 2.269 58.575 56.287 0.031 0.000 1.002 77 K CB -1.375 31.143 32.500 0.029 0.000 1.262 77 K HN 0.060 nan 8.250 nan 0.000 0.424 78 D N 0.479 120.896 120.400 0.028 0.000 2.407 78 D HA 0.022 4.540 4.640 -0.204 0.000 0.208 78 D C 0.172 176.485 176.300 0.021 0.000 1.083 78 D CA 0.310 54.324 54.000 0.023 0.000 0.844 78 D CB 0.505 41.320 40.800 0.025 0.000 0.967 78 D HN 0.589 nan 8.370 nan 0.000 0.506 79 Q N 0.882 120.698 119.800 0.025 0.000 2.347 79 Q HA 0.290 4.507 4.340 -0.204 0.000 0.271 79 Q C -0.949 175.062 176.000 0.018 0.000 1.064 79 Q CA -0.446 55.370 55.803 0.021 0.000 0.800 79 Q CB 1.988 30.745 28.738 0.032 0.000 1.304 79 Q HN -0.235 nan 8.270 nan 0.000 0.438 80 T N 2.628 117.183 114.554 0.002 0.000 2.860 80 T HA 0.016 4.244 4.350 -0.204 0.000 0.299 80 T C 0.518 175.219 174.700 0.001 0.000 1.045 80 T CA -0.314 61.785 62.100 -0.003 0.000 1.071 80 T CB 0.461 69.312 68.868 -0.028 0.000 0.985 80 T HN 0.592 nan 8.240 nan 0.000 0.537 81 D N 0.886 121.292 120.400 0.011 0.000 2.104 81 D HA -0.109 4.408 4.640 -0.204 0.000 0.194 81 D C 2.130 178.408 176.300 -0.038 0.000 0.994 81 D CA 0.664 54.680 54.000 0.026 0.000 0.830 81 D CB -0.131 40.689 40.800 0.033 0.000 0.959 81 D HN 0.255 nan 8.370 nan 0.000 0.452 82 L N 1.472 122.661 121.223 -0.057 0.000 1.989 82 L HA -0.218 3.999 4.340 -0.204 0.000 0.211 82 L C 2.026 178.811 176.870 -0.142 0.000 1.071 82 L CA 2.033 56.808 54.840 -0.107 0.000 0.749 82 L CB -0.754 41.254 42.059 -0.085 0.000 0.890 82 L HN -0.063 nan 8.230 nan 0.000 0.431 83 D N -0.274 120.067 120.400 -0.098 0.000 2.158 83 D HA -0.264 4.253 4.640 -0.204 0.000 0.197 83 D C 2.140 178.383 176.300 -0.094 0.000 0.995 83 D CA 1.481 55.430 54.000 -0.085 0.000 0.846 83 D CB -0.079 40.691 40.800 -0.049 0.000 0.941 83 D HN 0.315 nan 8.370 nan 0.000 0.456 84 L N 0.218 121.388 121.223 -0.089 0.000 2.109 84 L HA 0.192 4.410 4.340 -0.204 0.000 0.207 84 L C 2.144 178.837 176.870 -0.294 0.000 1.086 84 L CA 1.954 56.754 54.840 -0.067 0.000 0.760 84 L CB -1.135 40.971 42.059 0.079 0.000 0.910 84 L HN 0.069 nan 8.230 nan 0.000 0.437 85 A N -0.593 121.841 122.820 -0.643 0.000 1.972 85 A HA -0.174 4.024 4.320 -0.204 0.000 0.219 85 A C 2.214 179.484 177.584 -0.523 0.000 1.169 85 A CA 1.771 53.044 52.037 -1.272 0.000 0.635 85 A CB -0.902 17.464 19.000 -1.057 0.000 0.810 85 A HN 0.472 nan 8.150 nan 0.000 0.446 86 L N 0.018 121.071 121.223 -0.283 0.000 2.093 86 L HA -0.134 4.083 4.340 -0.204 0.000 0.208 86 L C 1.617 178.436 176.870 -0.086 0.000 1.085 86 L CA 2.199 56.949 54.840 -0.149 0.000 0.755 86 L CB -0.587 41.395 42.059 -0.128 0.000 0.904 86 L HN 0.324 nan 8.230 nan 0.000 0.435 87 D N -1.408 118.951 120.400 -0.068 0.000 2.117 87 D HA -0.270 4.248 4.640 -0.204 0.000 0.197 87 D C 1.810 178.121 176.300 0.018 0.000 0.987 87 D CA 1.452 55.440 54.000 -0.020 0.000 0.829 87 D CB -0.410 40.397 40.800 0.012 0.000 0.961 87 D HN 0.555 nan 8.370 nan 0.000 0.460 88 W N 1.825 123.038 121.300 -0.144 0.000 2.338 88 W HA -0.170 4.361 4.660 -0.216 0.000 0.304 88 W C 2.374 178.845 176.519 -0.080 0.000 1.212 88 W CA 2.404 59.700 57.345 -0.082 0.000 1.264 88 W CB -0.127 29.311 29.460 -0.037 0.000 1.142 88 W HN -0.040 nan 8.180 nan 0.000 0.512 89 A N -0.142 122.780 122.820 0.169 0.000 1.897 89 A HA -0.106 4.092 4.320 -0.204 0.000 0.215 89 A C 2.028 179.552 177.584 -0.101 0.000 1.181 89 A CA 1.495 53.562 52.037 0.051 0.000 0.620 89 A CB -1.005 18.055 19.000 0.100 0.000 0.821 89 A HN 0.341 nan 8.150 nan 0.000 0.443 90 L N -0.458 120.711 121.223 -0.090 0.000 2.083 90 L HA -0.188 4.029 4.340 -0.204 0.000 0.209 90 L C 2.746 179.537 176.870 -0.131 0.000 1.083 90 L CA 1.574 56.351 54.840 -0.104 0.000 0.752 90 L CB -0.459 41.545 42.059 -0.091 0.000 0.899 90 L HN 0.511 nan 8.230 nan 0.000 0.433 91 E N 0.839 120.942 120.200 -0.162 0.000 2.038 91 E HA -0.240 3.988 4.350 -0.204 0.000 0.195 91 E C 1.994 178.457 176.600 -0.229 0.000 1.000 91 E CA 1.281 57.568 56.400 -0.188 0.000 0.803 91 E CB 0.081 29.649 29.700 -0.220 0.000 0.750 91 E HN 0.274 nan 8.360 nan 0.000 0.448 92 K N 0.583 120.782 120.400 -0.336 0.000 2.286 92 K HA -0.149 4.049 4.320 -0.204 0.000 0.203 92 K C 0.438 176.930 176.600 -0.180 0.000 1.045 92 K CA 0.575 56.676 56.287 -0.311 0.000 0.935 92 K CB -0.368 31.893 32.500 -0.398 0.000 0.737 92 K HN 0.354 nan 8.250 nan 0.000 0.460 93 Q N 0.389 120.100 119.800 -0.148 0.000 2.449 93 Q HA -0.146 4.072 4.340 -0.204 0.000 0.351 93 Q C -2.318 173.629 176.000 -0.088 0.000 1.456 93 Q CA -0.099 55.641 55.803 -0.105 0.000 0.951 93 Q CB -1.028 27.655 28.738 -0.092 0.000 1.153 93 Q HN 0.285 nan 8.270 nan 0.000 0.341 94 P HA 0.201 nan 4.420 nan 0.000 0.285 94 P C -0.106 177.159 177.300 -0.059 0.000 1.280 94 P CA -0.477 62.586 63.100 -0.063 0.000 0.862 94 P CB 0.913 32.580 31.700 -0.055 0.000 1.153 95 D N 0.183 120.554 120.400 -0.049 0.000 2.224 95 D HA 0.048 4.566 4.640 -0.204 0.000 0.205 95 D C 0.699 176.972 176.300 -0.045 0.000 0.965 95 D CA 1.424 55.399 54.000 -0.042 0.000 0.852 95 D CB 0.321 41.102 40.800 -0.031 0.000 0.947 95 D HN 0.376 nan 8.370 nan 0.000 0.494 96 I N 0.531 121.070 120.570 -0.052 0.000 2.692 96 I HA 0.304 4.352 4.170 -0.204 0.000 0.293 96 I C -0.846 175.219 176.117 -0.086 0.000 1.200 96 I CA -0.673 60.588 61.300 -0.066 0.000 1.036 96 I CB 2.925 40.897 38.000 -0.048 0.000 1.258 96 I HN -0.327 nan 8.210 nan 0.000 0.421 97 I N 4.814 125.318 120.570 -0.111 0.000 2.433 97 I HA 0.412 4.459 4.170 -0.204 0.000 0.292 97 I C -0.689 175.323 176.117 -0.174 0.000 1.001 97 I CA -0.450 60.776 61.300 -0.124 0.000 1.119 97 I CB 1.950 39.880 38.000 -0.117 0.000 1.289 97 I HN 0.512 nan 8.210 nan 0.000 0.438 98 Q N 6.426 126.104 119.800 -0.203 0.000 2.321 98 Q HA 0.626 4.843 4.340 -0.204 0.000 0.270 98 Q C -1.267 174.493 176.000 -0.400 0.000 1.032 98 Q CA -0.560 55.032 55.803 -0.352 0.000 0.784 98 Q CB 3.186 31.711 28.738 -0.356 0.000 1.264 98 Q HN 0.528 nan 8.270 nan 0.000 0.448 99 I N 2.653 122.901 120.570 -0.537 0.000 2.441 99 I HA 0.512 4.560 4.170 -0.204 0.000 0.295 99 I C -0.755 175.008 176.117 -0.590 0.000 0.994 99 I CA -0.631 60.452 61.300 -0.362 0.000 1.144 99 I CB 0.958 38.848 38.000 -0.184 0.000 1.314 99 I HN 0.445 nan 8.210 nan 0.000 0.445 100 F N 1.374 121.322 119.950 -0.003 0.000 2.618 100 F HA 0.649 5.130 4.527 -0.076 0.000 0.332 100 F C 1.121 176.961 175.800 0.067 0.000 1.061 100 F CA -0.833 57.183 58.000 0.028 0.000 0.974 100 F CB 1.524 40.547 39.000 0.038 0.000 1.310 100 F HN 0.615 nan 8.300 nan 0.000 0.491 101 G N 0.934 109.895 108.800 0.268 0.000 2.295 101 G HA2 -0.284 3.554 3.960 -0.204 0.000 0.287 101 G HA3 -0.284 3.554 3.960 -0.204 0.000 0.287 101 G C 0.222 175.266 174.900 0.240 0.000 1.055 101 G CA 0.414 45.624 45.100 0.184 0.000 0.922 101 G HN 0.655 nan 8.290 nan 0.000 0.503 102 I N 0.391 121.109 120.570 0.246 0.000 3.968 102 I HA 0.126 4.174 4.170 -0.204 0.000 0.328 102 I C 1.383 177.790 176.117 0.484 0.000 1.290 102 I CA 1.251 62.776 61.300 0.375 0.000 1.163 102 I CB 0.292 38.409 38.000 0.196 0.000 1.024 102 I HN 0.458 nan 8.210 nan 0.000 0.413 103 T N -1.958 112.714 114.554 0.197 0.000 2.924 103 T HA 0.845 5.072 4.350 -0.204 0.000 0.291 103 T C -0.169 174.469 174.700 -0.104 0.000 1.045 103 T CA -0.664 61.454 62.100 0.031 0.000 1.015 103 T CB 2.486 71.252 68.868 -0.170 0.000 1.103 103 T HN 0.151 nan 8.240 nan 0.000 0.496 104 G N -0.613 108.115 108.800 -0.120 0.000 2.430 104 G HA2 0.518 4.355 3.960 -0.204 0.000 0.300 104 G HA3 0.518 4.355 3.960 -0.204 0.000 0.300 104 G C 0.594 175.443 174.900 -0.084 0.000 1.330 104 G CA -0.083 44.922 45.100 -0.158 0.000 0.813 104 G HN 0.985 nan 8.290 nan 0.000 0.487 105 G N -0.643 108.114 108.800 -0.073 0.000 2.440 105 G HA2 -0.071 3.766 3.960 -0.204 0.000 0.218 105 G HA3 -0.071 3.766 3.960 -0.204 0.000 0.218 105 G C 0.839 175.737 174.900 -0.003 0.000 1.154 105 G CA 0.472 45.552 45.100 -0.034 0.000 0.767 105 G HN 0.519 nan 8.290 nan 0.000 0.552 106 R N 0.877 121.380 120.500 0.006 0.000 2.248 106 R HA 0.378 4.596 4.340 -0.204 0.000 0.328 106 R C 1.430 177.798 176.300 0.114 0.000 1.067 106 R CA 0.191 56.324 56.100 0.054 0.000 0.924 106 R CB 1.180 31.520 30.300 0.065 0.000 1.013 106 R HN 0.207 nan 8.270 nan 0.000 0.454 107 A N 4.003 126.886 122.820 0.105 0.000 1.902 107 A HA -0.229 3.969 4.320 -0.204 0.000 0.217 107 A C 1.510 179.197 177.584 0.172 0.000 1.181 107 A CA 1.800 53.927 52.037 0.150 0.000 0.623 107 A CB -0.229 18.835 19.000 0.107 0.000 0.818 107 A HN 0.822 nan 8.150 nan 0.000 0.443 108 D N -0.538 119.934 120.400 0.119 0.000 2.172 108 D HA -0.294 4.224 4.640 -0.204 0.000 0.196 108 D C 1.682 178.049 176.300 0.112 0.000 0.999 108 D CA 1.754 55.807 54.000 0.088 0.000 0.856 108 D CB -1.064 39.774 40.800 0.063 0.000 0.934 108 D HN 0.697 nan 8.370 nan 0.000 0.453 109 H N 0.292 119.406 119.070 0.072 0.000 2.265 109 H HA -0.201 4.232 4.556 -0.205 0.000 0.295 109 H C 2.079 177.482 175.328 0.126 0.000 1.084 109 H CA 1.894 57.992 56.048 0.083 0.000 1.261 109 H CB -0.884 28.929 29.762 0.085 0.000 1.360 109 H HN 0.300 nan 8.280 nan 0.000 0.487 110 F N 0.810 120.867 119.950 0.179 0.000 2.075 110 F HA -0.229 4.153 4.527 -0.241 0.000 0.297 110 F C 2.526 178.330 175.800 0.006 0.000 1.113 110 F CA 0.795 58.850 58.000 0.092 0.000 1.218 110 F CB -0.251 38.818 39.000 0.115 0.000 0.984 110 F HN 0.104 nan 8.300 nan 0.000 0.472 111 L N 0.981 122.144 121.223 -0.101 0.000 2.089 111 L HA -0.223 3.995 4.340 -0.204 0.000 0.213 111 L C 2.678 179.431 176.870 -0.196 0.000 1.079 111 L CA 1.945 56.658 54.840 -0.211 0.000 0.758 111 L CB -2.404 39.618 42.059 -0.062 0.000 0.891 111 L HN 0.402 nan 8.230 nan 0.000 0.433 112 G N -0.283 108.433 108.800 -0.141 0.000 2.524 112 G HA2 -0.284 3.554 3.960 -0.204 0.000 0.215 112 G HA3 -0.284 3.554 3.960 -0.204 0.000 0.215 112 G C 1.388 176.183 174.900 -0.174 0.000 1.239 112 G CA 0.600 45.620 45.100 -0.133 0.000 0.798 112 G HN 0.396 nan 8.290 nan 0.000 0.557 113 N N 0.895 119.459 118.700 -0.225 0.000 2.144 113 N HA -0.173 4.445 4.740 -0.204 0.000 0.195 113 N C 2.042 177.429 175.510 -0.206 0.000 1.006 113 N CA 1.280 54.208 53.050 -0.203 0.000 0.880 113 N CB -0.300 38.090 38.487 -0.162 0.000 1.018 113 N HN 0.194 nan 8.380 nan 0.000 0.443 114 I N 1.802 122.187 120.570 -0.309 0.000 2.208 114 I HA -0.220 3.827 4.170 -0.204 0.000 0.245 114 I C 2.248 178.285 176.117 -0.133 0.000 1.097 114 I CA 1.269 62.404 61.300 -0.275 0.000 1.363 114 I CB -0.912 36.868 38.000 -0.366 0.000 1.051 114 I HN 0.212 nan 8.210 nan 0.000 0.413 115 Q N 0.000 119.758 119.800 -0.070 0.000 2.170 115 Q HA -0.140 4.077 4.340 -0.204 0.000 0.203 115 Q C 2.276 178.267 176.000 -0.015 0.000 0.976 115 Q CA 0.928 56.741 55.803 0.016 0.000 0.858 115 Q CB -0.401 28.349 28.738 0.021 0.000 0.907 115 Q HN 0.429 nan 8.270 nan 0.000 0.433 116 L N 0.481 121.663 121.223 -0.069 0.000 2.081 116 L HA -0.180 4.037 4.340 -0.204 0.000 0.212 116 L C 2.378 179.188 176.870 -0.100 0.000 1.080 116 L CA 1.364 56.157 54.840 -0.078 0.000 0.754 116 L CB -1.363 40.632 42.059 -0.107 0.000 0.893 116 L HN 0.260 nan 8.230 nan 0.000 0.433 117 L N -1.977 119.162 121.223 -0.140 0.000 2.191 117 L HA -0.271 3.947 4.340 -0.204 0.000 0.212 117 L C 2.572 179.320 176.870 -0.205 0.000 1.103 117 L CA 0.922 55.648 54.840 -0.189 0.000 0.769 117 L CB -0.713 41.212 42.059 -0.225 0.000 0.908 117 L HN 0.174 nan 8.230 nan 0.000 0.438 118 Y N 1.085 121.199 120.300 -0.310 0.000 2.224 118 Y HA -0.281 4.141 4.550 -0.213 0.000 0.289 118 Y C 2.612 178.411 175.900 -0.167 0.000 1.146 118 Y CA 1.625 59.547 58.100 -0.297 0.000 1.182 118 Y CB -0.104 38.213 38.460 -0.239 0.000 0.983 118 Y HN 0.018 nan 8.280 nan 0.000 0.524 119 K N -0.558 119.762 120.400 -0.134 0.000 2.362 119 K HA -0.080 4.117 4.320 -0.204 0.000 0.200 119 K C 2.085 178.566 176.600 -0.198 0.000 1.046 119 K CA 1.038 57.231 56.287 -0.156 0.000 0.952 119 K CB -0.456 32.003 32.500 -0.070 0.000 0.753 119 K HN 0.465 nan 8.250 nan 0.000 0.466 120 G N 0.182 108.855 108.800 -0.212 0.000 2.453 120 G HA2 -0.123 3.715 3.960 -0.204 0.000 0.215 120 G HA3 -0.123 3.715 3.960 -0.204 0.000 0.215 120 G C 1.371 176.142 174.900 -0.215 0.000 1.147 120 G CA 0.664 45.645 45.100 -0.198 0.000 0.802 120 G HN 0.260 nan 8.290 nan 0.000 0.535 121 V N -0.896 118.854 119.914 -0.274 0.000 2.667 121 V HA 0.046 4.044 4.120 -0.204 0.000 0.252 121 V C 2.351 178.312 176.094 -0.222 0.000 1.065 121 V CA 1.764 63.922 62.300 -0.236 0.000 1.083 121 V CB -0.475 31.198 31.823 -0.250 0.000 0.692 121 V HN 0.258 nan 8.190 nan 0.000 0.468 122 K N 1.598 121.824 120.400 -0.290 0.000 2.147 122 K HA -0.086 4.111 4.320 -0.204 0.000 0.205 122 K C 2.063 178.578 176.600 -0.142 0.000 1.049 122 K CA 1.858 58.012 56.287 -0.223 0.000 0.936 122 K CB -0.400 31.958 32.500 -0.237 0.000 0.722 122 K HN 0.742 nan 8.250 nan 0.000 0.446 123 T N -2.326 112.145 114.554 -0.139 0.000 3.105 123 T HA 0.092 4.320 4.350 -0.204 0.000 0.253 123 T C 0.024 174.668 174.700 -0.094 0.000 1.047 123 T CA -0.440 61.597 62.100 -0.105 0.000 0.944 123 T CB -0.523 68.282 68.868 -0.105 0.000 1.016 123 T HN 0.183 nan 8.240 nan 0.000 0.544 124 N N 1.162 119.803 118.700 -0.098 0.000 2.678 124 N HA -0.124 4.494 4.740 -0.204 0.000 0.268 124 N C -1.179 174.287 175.510 -0.073 0.000 1.010 124 N CA 0.259 53.265 53.050 -0.073 0.000 0.784 124 N CB -0.908 37.552 38.487 -0.045 0.000 0.905 124 N HN 0.633 nan 8.380 nan 0.000 0.552 125 I N 0.877 121.387 120.570 -0.100 0.000 2.534 125 I HA 0.178 4.226 4.170 -0.204 0.000 0.288 125 I C -0.050 175.991 176.117 -0.127 0.000 1.077 125 I CA -0.798 60.443 61.300 -0.097 0.000 1.051 125 I CB 1.902 39.842 38.000 -0.100 0.000 1.234 125 I HN -0.043 nan 8.210 nan 0.000 0.425 126 K N 6.625 126.957 120.400 -0.113 0.000 2.436 126 K HA 0.331 4.529 4.320 -0.204 0.000 0.282 126 K C -0.749 175.753 176.600 -0.163 0.000 1.044 126 K CA 0.526 56.724 56.287 -0.149 0.000 1.028 126 K CB 0.402 32.847 32.500 -0.091 0.000 0.919 126 K HN 0.444 nan 8.250 nan 0.000 0.474 127 I N 3.972 124.416 120.570 -0.210 0.000 2.448 127 I HA 0.244 4.292 4.170 -0.204 0.000 0.281 127 I C -0.228 175.755 176.117 -0.223 0.000 1.027 127 I CA -0.678 60.501 61.300 -0.201 0.000 1.111 127 I CB 1.488 39.372 38.000 -0.195 0.000 1.236 127 I HN 0.485 nan 8.210 nan 0.000 0.452 128 R N 7.385 127.751 120.500 -0.224 0.000 2.393 128 R HA 0.695 4.912 4.340 -0.204 0.000 0.310 128 R C -1.488 174.639 176.300 -0.289 0.000 0.968 128 R CA -0.573 55.385 56.100 -0.237 0.000 0.867 128 R CB 1.316 31.470 30.300 -0.242 0.000 1.124 128 R HN 0.605 nan 8.270 nan 0.000 0.450 129 L N 5.988 127.080 121.223 -0.219 0.000 2.307 129 L HA 0.544 4.762 4.340 -0.204 0.000 0.282 129 L C -0.226 176.507 176.870 -0.229 0.000 1.051 129 L CA -0.812 53.901 54.840 -0.212 0.000 0.804 129 L CB 1.445 43.475 42.059 -0.049 0.000 1.197 129 L HN 0.563 nan 8.230 nan 0.000 0.431 130 I N 2.441 122.794 120.570 -0.362 0.000 2.619 130 I HA 0.406 4.454 4.170 -0.204 0.000 0.292 130 I C -1.041 175.068 176.117 -0.014 0.000 1.100 130 I CA -0.536 60.633 61.300 -0.219 0.000 1.043 130 I CB 2.359 40.058 38.000 -0.501 0.000 1.239 130 I HN 0.681 nan 8.210 nan 0.000 0.420 131 D N 5.141 125.625 120.400 0.139 0.000 2.744 131 D HA 0.161 4.678 4.640 -0.204 0.000 0.304 131 D C 0.414 176.812 176.300 0.163 0.000 1.179 131 D CA -0.712 53.374 54.000 0.144 0.000 1.024 131 D CB 1.561 42.391 40.800 0.050 0.000 1.453 131 D HN 0.483 nan 8.370 nan 0.000 0.529 132 K N -0.627 119.842 120.400 0.114 0.000 2.173 132 K HA -0.227 3.970 4.320 -0.204 0.000 0.207 132 K C 1.108 177.747 176.600 0.065 0.000 1.046 132 K CA 2.141 58.485 56.287 0.095 0.000 0.929 132 K CB -0.044 32.489 32.500 0.054 0.000 0.720 132 K HN 0.576 nan 8.250 nan 0.000 0.453 133 Q N -0.860 118.960 119.800 0.033 0.000 2.023 133 Q HA 0.244 4.462 4.340 -0.204 0.000 0.211 133 Q C -1.033 174.952 176.000 -0.025 0.000 0.787 133 Q CA -0.479 55.323 55.803 -0.002 0.000 1.035 133 Q CB 0.454 29.188 28.738 -0.008 0.000 1.221 133 Q HN 0.067 nan 8.270 nan 0.000 0.443 134 N N 0.372 119.078 118.700 0.010 0.000 2.329 134 N HA 0.423 5.040 4.740 -0.204 0.000 0.282 134 N C -1.867 173.766 175.510 0.204 0.000 1.198 134 N CA -0.535 52.533 53.050 0.030 0.000 0.790 134 N CB 1.437 39.933 38.487 0.015 0.000 1.579 134 N HN 0.166 nan 8.380 nan 0.000 0.475 135 H N 0.478 119.564 119.070 0.027 0.000 2.906 135 H HA 0.475 4.925 4.556 -0.178 0.000 0.324 135 H C -0.815 174.527 175.328 0.023 0.000 0.973 135 H CA -0.585 55.474 56.048 0.019 0.000 1.321 135 H CB 1.427 31.214 29.762 0.041 0.000 1.535 135 H HN 0.263 nan 8.280 nan 0.000 0.518 136 I N 2.763 123.403 120.570 0.117 0.000 2.460 136 I HA 0.302 4.350 4.170 -0.204 0.000 0.298 136 I C -0.141 175.976 176.117 0.001 0.000 0.989 136 I CA -0.258 61.090 61.300 0.080 0.000 1.173 136 I CB 1.891 39.958 38.000 0.112 0.000 1.338 136 I HN 0.534 nan 8.210 nan 0.000 0.456 140 P HA 0.386 nan 4.420 nan 0.000 0.282 140 P C -2.857 174.602 177.300 0.264 0.000 1.287 140 P CA -1.936 61.356 63.100 0.320 0.000 0.792 140 P CB 0.666 32.459 31.700 0.156 0.000 1.163 141 P HA 0.273 nan 4.420 nan 0.000 0.267 141 P C 0.309 177.380 177.300 -0.382 0.000 1.200 141 P CA 1.121 63.973 63.100 -0.413 0.000 0.772 141 P CB -0.104 31.502 31.700 -0.158 0.000 0.855 142 G N 1.117 109.507 108.800 -0.683 0.000 2.344 142 G HA2 0.236 4.073 3.960 -0.204 0.000 0.282 142 G HA3 0.236 4.073 3.960 -0.204 0.000 0.282 142 G C -1.863 172.467 174.900 -0.949 0.000 1.281 142 G CA -0.465 44.221 45.100 -0.690 0.000 0.877 142 G HN 0.494 nan 8.290 nan 0.000 0.494 143 E N -0.200 119.300 120.200 -1.167 0.000 2.265 143 E HA 0.602 4.830 4.350 -0.204 0.000 0.262 143 E C -1.685 174.242 176.600 -1.122 0.000 0.889 143 E CA -0.601 55.241 56.400 -0.930 0.000 0.789 143 E CB 1.395 30.797 29.700 -0.496 0.000 1.221 143 E HN 0.439 nan 8.360 nan 0.000 0.414 144 Y N 1.412 121.260 120.300 -0.752 0.000 2.485 144 Y HA 0.424 4.863 4.550 -0.186 0.000 0.345 144 Y C -0.026 175.650 175.900 -0.373 0.000 0.998 144 Y CA -1.086 56.629 58.100 -0.642 0.000 1.059 144 Y CB 1.510 39.395 38.460 -0.957 0.000 1.234 144 Y HN 0.351 nan 8.280 nan 0.000 0.461 145 D N 2.777 123.226 120.400 0.082 0.000 2.198 145 D HA 0.611 5.129 4.640 -0.204 0.000 0.247 145 D C -0.520 175.945 176.300 0.276 0.000 1.010 145 D CA -0.259 53.846 54.000 0.175 0.000 0.880 145 D CB 1.927 42.793 40.800 0.110 0.000 1.209 145 D HN 0.599 nan 8.370 nan 0.000 0.451 146 I N -2.573 118.167 120.570 0.284 0.000 2.969 146 I HA 0.590 4.638 4.170 -0.204 0.000 0.307 146 I C -0.562 175.635 176.117 0.133 0.000 1.149 146 I CA -0.985 60.458 61.300 0.239 0.000 1.008 146 I CB 2.739 40.903 38.000 0.272 0.000 1.232 146 I HN 0.089 nan 8.210 nan 0.000 0.435 147 E N 2.719 122.979 120.200 0.101 0.000 2.212 147 E HA 0.324 4.552 4.350 -0.204 0.000 0.270 147 E C -0.885 175.726 176.600 0.020 0.000 0.956 147 E CA -1.010 55.423 56.400 0.057 0.000 0.825 147 E CB 1.973 31.711 29.700 0.064 0.000 1.167 147 E HN 0.613 nan 8.360 nan 0.000 0.400 148 K N 2.042 122.436 120.400 -0.009 0.000 2.436 148 K HA -0.042 4.156 4.320 -0.204 0.000 0.275 148 K C -0.815 175.774 176.600 -0.019 0.000 0.999 148 K CA 0.019 56.282 56.287 -0.039 0.000 0.980 148 K CB 0.566 33.041 32.500 -0.043 0.000 0.919 148 K HN 0.323 nan 8.250 nan 0.000 0.484 149 D N 3.150 123.530 120.400 -0.034 0.000 2.349 149 D HA 0.022 4.540 4.640 -0.204 0.000 0.232 149 D C 0.646 176.925 176.300 -0.036 0.000 1.071 149 D CA -0.380 53.608 54.000 -0.020 0.000 0.832 149 D CB 1.254 42.041 40.800 -0.021 0.000 1.086 149 D HN 0.681 nan 8.370 nan 0.000 0.504 150 E N 2.437 122.624 120.200 -0.021 0.000 2.267 150 E HA -0.224 4.004 4.350 -0.204 0.000 0.197 150 E C 0.368 176.952 176.600 -0.028 0.000 0.998 150 E CA 1.209 57.594 56.400 -0.025 0.000 0.830 150 E CB -0.025 29.667 29.700 -0.013 0.000 0.751 150 E HN 0.289 nan 8.360 nan 0.000 0.491 151 N N -0.197 118.488 118.700 -0.025 0.000 2.294 151 N HA 0.110 4.728 4.740 -0.204 0.000 0.186 151 N C -0.670 174.822 175.510 -0.031 0.000 1.107 151 N CA 0.158 53.195 53.050 -0.022 0.000 0.884 151 N CB 0.749 39.230 38.487 -0.009 0.000 1.030 151 N HN -0.031 nan 8.380 nan 0.000 0.482 152 K N 0.676 121.045 120.400 -0.051 0.000 2.535 152 K HA 0.290 4.487 4.320 -0.204 0.000 0.253 152 K C 0.145 176.700 176.600 -0.075 0.000 0.953 152 K CA -0.408 55.851 56.287 -0.047 0.000 0.863 152 K CB 2.020 34.465 32.500 -0.091 0.000 1.111 152 K HN 0.128 nan 8.250 nan 0.000 0.431 153 R N 1.019 121.440 120.500 -0.132 0.000 2.254 153 R HA 0.079 4.297 4.340 -0.204 0.000 0.195 153 R C -0.294 175.776 176.300 -0.384 0.000 0.957 153 R CA 0.306 56.225 56.100 -0.302 0.000 1.024 153 R CB 0.022 30.046 30.300 -0.459 0.000 0.952 153 R HN 0.349 nan 8.270 nan 0.000 0.484 154 Y N 1.111 121.387 120.300 -0.041 0.000 2.323 154 Y HA 0.486 4.911 4.550 -0.208 0.000 0.331 154 Y C -0.054 175.801 175.900 -0.074 0.000 1.092 154 Y CA -1.081 56.996 58.100 -0.038 0.000 1.150 154 Y CB 1.452 39.894 38.460 -0.031 0.000 1.200 154 Y HN -0.115 nan 8.280 nan 0.000 0.472 155 I N 2.590 123.194 120.570 0.055 0.000 2.468 155 I HA 0.308 4.355 4.170 -0.204 0.000 0.284 155 I C -0.768 175.218 176.117 -0.218 0.000 1.038 155 I CA -0.168 61.061 61.300 -0.118 0.000 1.083 155 I CB 1.447 39.382 38.000 -0.110 0.000 1.223 155 I HN 0.517 nan 8.210 nan 0.000 0.443 156 S N 5.166 120.685 115.700 -0.302 0.000 2.578 156 S HA 0.716 5.063 4.470 -0.204 0.000 0.301 156 S C -0.870 173.444 174.600 -0.477 0.000 1.091 156 S CA -0.480 57.555 58.200 -0.274 0.000 1.032 156 S CB 1.361 64.496 63.200 -0.108 0.000 1.064 156 S HN 0.243 nan 8.310 nan 0.000 0.508 157 F N 1.520 121.425 119.950 -0.076 0.000 2.507 157 F HA 0.634 5.037 4.527 -0.206 0.000 0.325 157 F C -0.171 175.571 175.800 -0.097 0.000 1.116 157 F CA -0.795 57.128 58.000 -0.128 0.000 0.930 157 F CB 1.162 40.031 39.000 -0.218 0.000 1.146 157 F HN 0.295 nan 8.300 nan 0.000 0.447 158 I N 4.252 124.897 120.570 0.124 0.000 2.534 158 I HA 0.359 4.407 4.170 -0.204 0.000 0.288 158 I C -2.656 173.494 176.117 0.056 0.000 1.077 158 I CA -2.273 59.064 61.300 0.060 0.000 1.051 158 I CB 2.511 40.546 38.000 0.058 0.000 1.234 158 I HN 0.273 nan 8.210 nan 0.000 0.425 159 P HA 0.132 nan 4.420 nan 0.000 0.269 159 P C -0.554 176.801 177.300 0.092 0.000 1.209 159 P CA 0.160 63.264 63.100 0.006 0.000 0.776 159 P CB 0.982 32.648 31.700 -0.057 0.000 0.876 160 F N 1.330 121.271 119.950 -0.014 0.000 2.322 160 F HA 0.010 4.426 4.527 -0.185 0.000 0.223 160 F C 2.337 178.126 175.800 -0.017 0.000 1.054 160 F CA 1.069 59.065 58.000 -0.006 0.000 1.129 160 F CB -0.695 38.327 39.000 0.036 0.000 1.438 160 F HN 0.300 nan 8.300 nan 0.000 0.597 161 S N -0.248 115.582 115.700 0.216 0.000 2.348 161 S HA -0.030 4.318 4.470 -0.204 0.000 0.221 161 S C 0.359 174.957 174.600 -0.003 0.000 1.033 161 S CA 1.088 59.301 58.200 0.022 0.000 1.010 161 S CB -0.530 62.811 63.200 0.236 0.000 0.891 161 S HN 0.553 nan 8.310 nan 0.000 0.442 162 E N 0.238 120.488 120.200 0.083 0.000 2.437 162 E HA 0.490 4.717 4.350 -0.204 0.000 0.253 162 E C -1.497 175.149 176.600 0.077 0.000 0.905 162 E CA -0.980 55.465 56.400 0.075 0.000 0.871 162 E CB 0.275 30.048 29.700 0.122 0.000 1.649 162 E HN 0.037 nan 8.360 nan 0.000 0.422 163 D N 0.572 121.031 120.400 0.099 0.000 2.400 163 D HA 0.102 4.620 4.640 -0.204 0.000 0.238 163 D C -0.137 176.188 176.300 0.041 0.000 1.157 163 D CA 0.285 54.273 54.000 -0.020 0.000 0.889 163 D CB 0.434 41.201 40.800 -0.054 0.000 1.199 163 D HN 0.165 nan 8.370 nan 0.000 0.436 164 I N 1.985 122.443 120.570 -0.187 0.000 2.353 164 I HA 0.134 4.182 4.170 -0.204 0.000 0.293 164 I C 0.127 176.168 176.117 -0.127 0.000 0.992 164 I CA -0.379 60.890 61.300 -0.051 0.000 1.268 164 I CB 0.610 38.487 38.000 -0.205 0.000 1.387 164 I HN 0.196 nan 8.210 nan 0.000 0.478 165 H N 4.388 123.543 119.070 0.143 0.000 2.466 165 H HA 0.317 4.749 4.556 -0.205 0.000 0.338 165 H C -0.253 175.188 175.328 0.188 0.000 1.091 165 H CA -0.583 55.597 56.048 0.220 0.000 1.207 165 H CB 0.939 30.837 29.762 0.226 0.000 1.466 165 H HN 0.484 nan 8.280 nan 0.000 0.493 166 E N 0.947 121.282 120.200 0.225 0.000 2.271 166 E HA -0.216 4.012 4.350 -0.204 0.000 0.223 166 E C -0.822 175.858 176.600 0.132 0.000 1.223 166 E CA -0.119 56.370 56.400 0.148 0.000 0.704 166 E CB -0.699 29.080 29.700 0.132 0.000 1.194 166 E HN 0.222 nan 8.360 nan 0.000 0.375 167 L N 0.963 122.242 121.223 0.092 0.000 2.360 167 L HA 0.240 4.458 4.340 -0.204 0.000 0.276 167 L C -0.078 176.791 176.870 -0.002 0.000 1.121 167 L CA 0.869 55.742 54.840 0.056 0.000 0.845 167 L CB 1.375 43.387 42.059 -0.079 0.000 1.143 167 L HN 0.031 nan 8.230 nan 0.000 0.452 168 T N 6.638 121.192 114.554 0.000 0.000 2.824 168 T HA 0.608 4.836 4.350 -0.204 0.000 0.282 168 T C -0.594 174.060 174.700 -0.076 0.000 0.993 168 T CA -0.388 61.694 62.100 -0.030 0.000 0.967 168 T CB 1.005 69.869 68.868 -0.007 0.000 0.960 168 T HN 0.455 nan 8.240 nan 0.000 0.441 169 L N 2.891 124.039 121.223 -0.125 0.000 2.362 169 L HA 0.689 4.907 4.340 -0.204 0.000 0.275 169 L C -0.210 176.653 176.870 -0.012 0.000 0.998 169 L CA -0.769 53.914 54.840 -0.262 0.000 0.820 169 L CB 2.160 43.890 42.059 -0.548 0.000 1.270 169 L HN 0.581 nan 8.230 nan 0.000 0.415 170 T N 0.966 115.647 114.554 0.211 0.000 2.928 170 T HA 0.563 4.791 4.350 -0.204 0.000 0.296 170 T C 0.507 175.447 174.700 0.399 0.000 1.000 170 T CA 0.087 62.344 62.100 0.261 0.000 0.989 170 T CB 1.764 70.720 68.868 0.147 0.000 1.005 170 T HN 0.970 nan 8.240 nan 0.000 0.442 171 G N 2.146 111.019 108.800 0.123 0.000 2.144 171 G HA2 -0.177 3.660 3.960 -0.204 0.000 0.218 171 G HA3 -0.177 3.660 3.960 -0.204 0.000 0.218 171 G C -0.187 174.593 174.900 -0.200 0.000 0.988 171 G CA -0.541 44.432 45.100 -0.211 0.000 0.659 171 G HN 0.606 nan 8.290 nan 0.000 0.522 172 F N -0.080 119.817 119.950 -0.087 0.000 2.470 172 F HA 0.569 4.970 4.527 -0.210 0.000 0.329 172 F C 1.502 177.270 175.800 -0.054 0.000 1.072 172 F CA -0.501 57.494 58.000 -0.009 0.000 0.989 172 F CB 1.619 40.678 39.000 0.099 0.000 1.193 172 F HN -0.045 nan 8.300 nan 0.000 0.481 173 K N 1.308 121.763 120.400 0.092 0.000 2.103 173 K HA -0.141 4.057 4.320 -0.204 0.000 0.207 173 K C -0.366 176.085 176.600 -0.249 0.000 1.048 173 K CA 1.596 57.804 56.287 -0.131 0.000 0.930 173 K CB -0.039 32.338 32.500 -0.205 0.000 0.716 173 K HN 0.587 nan 8.250 nan 0.000 0.444 174 Y N 1.397 121.791 120.300 0.156 0.000 2.944 174 Y HA 0.334 4.761 4.550 -0.205 0.000 0.335 174 Y C -2.307 173.649 175.900 0.092 0.000 1.075 174 Y CA -2.938 55.228 58.100 0.109 0.000 1.240 174 Y CB 0.799 39.318 38.460 0.099 0.000 1.167 174 Y HN 0.087 nan 8.280 nan 0.000 0.555 175 P HA 0.090 nan 4.420 nan 0.000 0.270 175 P C -1.002 176.334 177.300 0.059 0.000 1.227 175 P CA -0.020 63.137 63.100 0.095 0.000 0.788 175 P CB 0.763 32.502 31.700 0.066 0.000 0.926 176 L N 1.899 123.127 121.223 0.008 0.000 2.565 176 L HA 0.431 4.649 4.340 -0.204 0.000 0.261 176 L C -1.123 175.741 176.870 -0.012 0.000 0.932 176 L CA -0.299 54.535 54.840 -0.010 0.000 0.878 176 L CB 1.860 43.885 42.059 -0.057 0.000 1.333 176 L HN 0.242 nan 8.230 nan 0.000 0.409 177 N N 2.875 121.576 118.700 0.002 0.000 2.483 177 N HA 0.393 5.010 4.740 -0.204 0.000 0.267 177 N C -0.533 174.985 175.510 0.013 0.000 0.998 177 N CA -0.209 52.845 53.050 0.007 0.000 0.918 177 N CB 0.716 39.211 38.487 0.013 0.000 1.215 177 N HN 0.585 nan 8.380 nan 0.000 0.500 178 N N 1.315 120.025 118.700 0.017 0.000 2.707 178 N HA -0.252 4.366 4.740 -0.204 0.000 0.253 178 N C -0.812 174.723 175.510 0.041 0.000 0.998 178 N CA 0.321 53.391 53.050 0.034 0.000 0.751 178 N CB -0.815 37.691 38.487 0.031 0.000 0.920 178 N HN 0.458 nan 8.380 nan 0.000 0.539 179 C N 0.563 119.879 119.300 0.027 0.000 2.466 179 C HA 0.255 4.593 4.460 -0.204 0.000 0.379 179 C C 0.648 175.658 174.990 0.034 0.000 1.251 179 C CA -0.504 58.528 59.018 0.023 0.000 2.263 179 C CB 0.205 27.937 27.740 -0.013 0.000 2.511 179 C HN 0.480 nan 8.230 nan 0.000 0.573 180 H N 5.007 124.034 119.070 -0.071 0.000 2.597 180 H HA 0.534 4.969 4.556 -0.202 0.000 0.303 180 H C -0.444 174.803 175.328 -0.134 0.000 1.057 180 H CA -0.600 55.364 56.048 -0.140 0.000 1.261 180 H CB 0.222 29.887 29.762 -0.161 0.000 1.397 180 H HN 0.525 nan 8.280 nan 0.000 0.461 181 I N 5.194 125.446 120.570 -0.530 0.000 2.312 181 I HA 0.105 4.153 4.170 -0.204 0.000 0.290 181 I C 0.887 176.696 176.117 -0.512 0.000 1.008 181 I CA -0.332 60.734 61.300 -0.390 0.000 1.226 181 I CB 0.805 38.653 38.000 -0.254 0.000 1.371 181 I HN 0.592 nan 8.210 nan 0.000 0.468 182 T N 6.535 120.887 114.554 -0.337 0.000 2.910 182 T HA 0.299 4.527 4.350 -0.204 0.000 0.293 182 T C -0.030 174.586 174.700 -0.140 0.000 1.015 182 T CA -0.496 61.471 62.100 -0.222 0.000 1.094 182 T CB 0.518 69.340 68.868 -0.077 0.000 0.968 182 T HN 0.414 nan 8.240 nan 0.000 0.521 183 L N 5.106 126.270 121.223 -0.099 0.000 2.540 183 L HA 0.400 4.618 4.340 -0.204 0.000 0.276 183 L C 1.371 178.198 176.870 -0.071 0.000 1.212 183 L CA 1.987 56.780 54.840 -0.078 0.000 0.893 183 L CB -0.056 41.966 42.059 -0.061 0.000 1.138 183 L HN 1.007 nan 8.230 nan 0.000 0.491 184 G N 2.205 110.962 108.800 -0.073 0.000 2.213 184 G HA2 -0.273 3.564 3.960 -0.204 0.000 0.236 184 G HA3 -0.273 3.564 3.960 -0.204 0.000 0.236 184 G C 0.429 175.296 174.900 -0.054 0.000 0.991 184 G CA 0.226 45.288 45.100 -0.063 0.000 0.629 184 G HN 1.061 nan 8.290 nan 0.000 0.517 185 S N 0.875 116.538 115.700 -0.061 0.000 2.549 185 S HA 0.481 4.829 4.470 -0.204 0.000 0.283 185 S C 1.305 175.875 174.600 -0.050 0.000 1.320 185 S CA 1.372 59.537 58.200 -0.058 0.000 1.058 185 S CB 0.931 64.087 63.200 -0.074 0.000 0.882 185 S HN 1.402 nan 8.310 nan 0.000 0.498 186 T N 3.601 118.126 114.554 -0.047 0.000 3.293 186 T HA 0.219 4.447 4.350 -0.204 0.000 0.276 186 T C 1.056 175.722 174.700 -0.056 0.000 1.003 186 T CA -0.400 61.673 62.100 -0.045 0.000 0.916 186 T CB 0.160 69.002 68.868 -0.042 0.000 1.134 186 T HN 0.509 nan 8.240 nan 0.000 0.530 187 L N 1.004 122.191 121.223 -0.059 0.000 2.072 187 L HA 0.265 4.483 4.340 -0.204 0.000 0.205 187 L C 1.787 178.610 176.870 -0.077 0.000 1.079 187 L CA 1.407 56.203 54.840 -0.074 0.000 0.752 187 L CB -0.692 41.328 42.059 -0.065 0.000 0.906 187 L HN 0.466 nan 8.230 nan 0.000 0.436 188 C N 0.841 120.119 119.300 -0.037 0.000 2.449 188 C HA 0.320 4.657 4.460 -0.204 0.000 0.322 188 C C 1.021 176.027 174.990 0.028 0.000 1.309 188 C CA -0.882 58.148 59.018 0.020 0.000 1.657 188 C CB -2.402 25.381 27.740 0.070 0.000 1.718 188 C HN 0.280 nan 8.230 nan 0.000 0.596 189 I N 0.440 120.991 120.570 -0.032 0.000 2.498 189 I HA 0.217 4.265 4.170 -0.204 0.000 0.301 189 I C 0.743 176.832 176.117 -0.046 0.000 0.984 189 I CA 0.083 61.358 61.300 -0.041 0.000 1.204 189 I CB 1.160 39.129 38.000 -0.051 0.000 1.362 189 I HN 0.125 nan 8.210 nan 0.000 0.471 190 S N 2.607 118.303 115.700 -0.006 0.000 3.797 190 S HA -0.205 4.142 4.470 -0.204 0.000 0.374 190 S C -0.214 174.499 174.600 0.188 0.000 0.970 190 S CA 0.413 58.664 58.200 0.085 0.000 1.177 190 S CB -1.396 61.804 63.200 0.000 0.000 0.891 190 S HN 0.862 nan 8.310 nan 0.000 0.491 191 N N 0.088 118.912 118.700 0.206 0.000 2.478 191 N HA 0.598 5.215 4.740 -0.204 0.000 0.275 191 N C -0.318 175.358 175.510 0.276 0.000 1.221 191 N CA -0.687 52.570 53.050 0.345 0.000 0.979 191 N CB 0.915 39.643 38.487 0.401 0.000 1.202 191 N HN 0.378 nan 8.380 nan 0.000 0.564 192 E N 0.034 120.381 120.200 0.245 0.000 2.433 192 E HA 0.344 4.572 4.350 -0.204 0.000 0.278 192 E C -1.629 174.903 176.600 -0.114 0.000 0.976 192 E CA -0.763 55.643 56.400 0.010 0.000 0.793 192 E CB 1.761 31.433 29.700 -0.048 0.000 1.311 192 E HN 0.207 nan 8.360 nan 0.000 0.460 193 L N 2.466 123.541 121.223 -0.246 0.000 2.289 193 L HA 0.362 4.579 4.340 -0.204 0.000 0.285 193 L C 0.604 177.371 176.870 -0.173 0.000 1.049 193 L CA 0.276 54.900 54.840 -0.361 0.000 0.804 193 L CB 1.191 43.040 42.059 -0.350 0.000 1.195 193 L HN 0.629 nan 8.230 nan 0.000 0.428 194 I N -1.067 119.424 120.570 -0.132 0.000 3.968 194 I HA 0.293 4.341 4.170 -0.204 0.000 0.328 194 I C 0.036 176.314 176.117 0.268 0.000 1.290 194 I CA -0.015 61.297 61.300 0.019 0.000 1.163 194 I CB -0.014 37.994 38.000 0.014 0.000 1.024 194 I HN 0.430 nan 8.210 nan 0.000 0.413 195 H N 0.669 119.689 119.070 -0.084 0.000 2.896 195 H HA 0.455 4.889 4.556 -0.204 0.000 0.318 195 H C 1.305 176.595 175.328 -0.062 0.000 1.409 195 H CA -0.647 55.368 56.048 -0.054 0.000 1.328 195 H CB 1.381 31.126 29.762 -0.028 0.000 1.940 195 H HN -0.024 nan 8.280 nan 0.000 0.665 196 S N -0.225 115.529 115.700 0.089 0.000 2.395 196 S HA 0.112 4.460 4.470 -0.204 0.000 0.225 196 S C 0.575 175.198 174.600 0.039 0.000 1.027 196 S CA 0.511 58.731 58.200 0.033 0.000 0.965 196 S CB 0.338 63.547 63.200 0.015 0.000 0.812 196 S HN 0.399 nan 8.310 nan 0.000 0.482 197 R N 0.106 120.649 120.500 0.071 0.000 2.750 197 R HA 0.698 4.915 4.340 -0.204 0.000 0.281 197 R C -0.456 175.884 176.300 0.067 0.000 0.972 197 R CA -0.333 55.807 56.100 0.068 0.000 0.912 197 R CB 2.107 32.455 30.300 0.081 0.000 1.187 197 R HN 0.343 nan 8.270 nan 0.000 0.464 198 G N 0.460 109.303 108.800 0.072 0.000 2.563 198 G HA2 0.576 4.414 3.960 -0.204 0.000 0.302 198 G HA3 0.576 4.414 3.960 -0.204 0.000 0.302 198 G C -1.057 174.071 174.900 0.381 0.000 1.301 198 G CA -0.323 44.858 45.100 0.137 0.000 0.965 198 G HN 0.376 nan 8.290 nan 0.000 0.480 199 T N 0.302 115.161 114.554 0.509 0.000 2.893 199 T HA 0.729 4.956 4.350 -0.204 0.000 0.291 199 T C -1.114 173.844 174.700 0.429 0.000 1.028 199 T CA -0.310 62.012 62.100 0.371 0.000 0.995 199 T CB 1.408 70.364 68.868 0.147 0.000 1.051 199 T HN 0.777 nan 8.240 nan 0.000 0.470 200 F N -0.569 119.444 119.950 0.104 0.000 2.631 200 F HA 0.867 5.268 4.527 -0.210 0.000 0.308 200 F C -0.731 175.074 175.800 0.008 0.000 1.097 200 F CA -1.068 56.889 58.000 -0.070 0.000 0.952 200 F CB 1.433 40.268 39.000 -0.274 0.000 1.307 200 F HN 0.686 nan 8.300 nan 0.000 0.450 201 S N 1.471 117.202 115.700 0.052 0.000 2.565 201 S HA 0.854 5.202 4.470 -0.204 0.000 0.274 201 S C -1.606 173.121 174.600 0.211 0.000 1.144 201 S CA -0.849 57.328 58.200 -0.039 0.000 0.849 201 S CB 1.807 64.869 63.200 -0.230 0.000 1.103 201 S HN 1.538 nan 8.310 nan 0.000 0.455 202 F N -1.154 118.781 119.950 -0.026 0.000 2.668 202 F HA 0.747 5.148 4.527 -0.210 0.000 0.309 202 F C 0.399 176.221 175.800 0.038 0.000 1.117 202 F CA -0.906 57.108 58.000 0.023 0.000 0.951 202 F CB 0.673 39.706 39.000 0.055 0.000 1.323 202 F HN 0.544 nan 8.300 nan 0.000 0.451 203 V N -1.793 118.181 119.914 0.101 0.000 3.125 203 V HA 0.393 4.391 4.120 -0.204 0.000 0.249 203 V C 0.334 176.468 176.094 0.066 0.000 1.113 203 V CA 0.864 63.170 62.300 0.009 0.000 1.106 203 V CB -0.137 31.706 31.823 0.033 0.000 0.768 203 V HN 0.802 nan 8.190 nan 0.000 0.468 204 K N -0.278 120.263 120.400 0.236 0.000 2.502 204 K HA 0.614 4.811 4.320 -0.204 0.000 0.257 204 K C -0.191 176.645 176.600 0.394 0.000 0.938 204 K CA 0.211 56.621 56.287 0.205 0.000 0.819 204 K CB 1.915 34.387 32.500 -0.046 0.000 1.333 204 K HN 0.741 nan 8.250 nan 0.000 0.434 205 G N 1.841 110.832 108.800 0.319 0.000 2.498 205 G HA2 -0.047 3.791 3.960 -0.204 0.000 0.651 205 G HA3 -0.047 3.791 3.960 -0.204 0.000 0.651 205 G C -1.315 173.823 174.900 0.398 0.000 1.284 205 G CA -0.744 44.554 45.100 0.331 0.000 0.950 205 G HN 0.523 nan 8.290 nan 0.000 0.511 206 I N 0.228 120.992 120.570 0.324 0.000 2.410 206 I HA 0.530 4.578 4.170 -0.204 0.000 0.286 206 I C -0.229 176.012 176.117 0.206 0.000 1.009 206 I CA -0.735 60.759 61.300 0.324 0.000 1.111 206 I CB 1.627 39.837 38.000 0.350 0.000 1.262 206 I HN 0.553 nan 8.210 nan 0.000 0.443 207 L N 7.902 129.212 121.223 0.144 0.000 2.325 207 L HA 0.648 4.866 4.340 -0.204 0.000 0.278 207 L C -0.452 176.526 176.870 0.180 0.000 1.023 207 L CA -0.093 54.736 54.840 -0.019 0.000 0.811 207 L CB 1.320 43.079 42.059 -0.499 0.000 1.249 207 L HN 0.424 nan 8.230 nan 0.000 0.431 211 R N 3.895 124.393 120.500 -0.003 0.000 2.338 211 R HA 0.904 5.121 4.340 -0.204 0.000 0.317 211 R C -0.481 175.808 176.300 -0.018 0.000 0.968 211 R CA -0.654 55.436 56.100 -0.018 0.000 0.849 211 R CB 2.054 32.358 30.300 0.006 0.000 1.128 211 R HN 0.770 nan 8.270 nan 0.000 0.448 212 S N 0.546 116.258 115.700 0.019 0.000 2.794 212 S HA 0.645 4.993 4.470 -0.204 0.000 0.299 212 S C -0.571 174.097 174.600 0.112 0.000 1.179 212 S CA -0.807 57.410 58.200 0.027 0.000 0.838 212 S CB 2.288 65.493 63.200 0.008 0.000 1.206 212 S HN 0.474 nan 8.310 nan 0.000 0.523 213 T N -0.958 113.651 114.554 0.092 0.000 2.821 213 T HA 0.507 4.734 4.350 -0.204 0.000 0.306 213 T C -1.456 173.297 174.700 0.088 0.000 1.313 213 T CA -0.444 61.745 62.100 0.148 0.000 1.012 213 T CB 1.621 70.525 68.868 0.061 0.000 1.298 213 T HN 0.503 nan 8.240 nan 0.000 0.502 214 D N 1.316 121.786 120.400 0.117 0.000 2.363 214 D HA 0.474 4.991 4.640 -0.204 0.000 0.214 214 D C 0.678 176.999 176.300 0.034 0.000 1.093 214 D CA 0.191 54.218 54.000 0.045 0.000 0.837 214 D CB -0.253 40.583 40.800 0.060 0.000 0.948 214 D HN 0.561 nan 8.370 nan 0.000 0.507 215 L N 0.000 121.246 121.223 0.038 0.000 2.949 215 L HA 0.000 4.218 4.340 -0.204 0.000 0.249 215 L CA 0.000 54.855 54.840 0.024 0.000 0.813 215 L CB 0.000 42.067 42.059 0.013 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502