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_C DATA FIRST_RESID 2 DATA SEQUENCE KTINIVAGGP KNLIPDLTGY TDEHTLWIGV DKGTVTLLDA GIIPVEAFGD DATA SEQUENCE FDSITEQERR RIEKAAPALH VYQAXKDQTD 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 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 2 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 3 T N 1.909 116.463 114.554 0.000 0.000 3.050 3 T HA 0.557 4.896 4.350 -0.019 0.000 0.310 3 T C -0.715 173.937 174.700 -0.079 0.000 0.978 3 T CA -0.404 61.678 62.100 -0.030 0.000 1.013 3 T CB 1.320 70.183 68.868 -0.009 0.000 1.000 3 T HN 0.094 nan 8.240 nan 0.000 0.447 4 I N 3.772 124.289 120.570 -0.087 0.000 2.406 4 I HA 0.429 4.588 4.170 -0.019 0.000 0.290 4 I C -0.444 175.583 176.117 -0.150 0.000 0.999 4 I CA -0.955 60.290 61.300 -0.091 0.000 1.124 4 I CB 1.564 39.574 38.000 0.016 0.000 1.289 4 I HN 0.413 nan 8.210 nan 0.000 0.441 5 N N 7.155 125.666 118.700 -0.316 0.000 2.405 5 N HA 0.632 5.360 4.740 -0.019 0.000 0.299 5 N C -0.886 174.620 175.510 -0.007 0.000 1.075 5 N CA -0.384 52.489 53.050 -0.295 0.000 0.884 5 N CB 2.425 40.281 38.487 -1.053 0.000 1.194 5 N HN 0.416 nan 8.380 nan 0.000 0.491 6 I N 1.080 121.748 120.570 0.163 0.000 2.436 6 I HA 0.357 4.515 4.170 -0.019 0.000 0.289 6 I C -0.623 175.679 176.117 0.308 0.000 1.010 6 I CA -0.998 60.415 61.300 0.188 0.000 1.098 6 I CB 2.001 40.038 38.000 0.062 0.000 1.266 6 I HN -0.043 nan 8.210 nan 0.000 0.434 7 V N 5.450 125.522 119.914 0.262 0.000 2.357 7 V HA 0.696 4.805 4.120 -0.019 0.000 0.284 7 V C 0.419 176.586 176.094 0.121 0.000 1.018 7 V CA -0.349 62.084 62.300 0.221 0.000 0.841 7 V CB 1.257 33.163 31.823 0.140 0.000 0.991 7 V HN 0.884 nan 8.190 nan 0.000 0.437 8 A N 3.620 126.499 122.820 0.098 0.000 2.326 8 A HA 0.765 5.073 4.320 -0.019 0.000 0.303 8 A C 1.525 179.124 177.584 0.026 0.000 1.164 8 A CA 0.082 52.143 52.037 0.041 0.000 0.929 8 A CB 0.494 19.501 19.000 0.013 0.000 1.363 8 A HN 0.986 nan 8.150 nan 0.000 0.498 9 G N -0.405 108.392 108.800 -0.006 0.000 2.708 9 G HA2 0.311 4.260 3.960 -0.019 0.000 0.210 9 G HA3 0.311 4.260 3.960 -0.019 0.000 0.210 9 G C 0.840 175.739 174.900 -0.002 0.000 1.141 9 G CA 0.689 45.783 45.100 -0.010 0.000 0.788 9 G HN 1.160 nan 8.290 nan 0.000 0.531 10 G N 0.427 109.231 108.800 0.007 0.000 2.720 10 G HA2 0.329 4.278 3.960 -0.019 0.000 0.237 10 G HA3 0.329 4.278 3.960 -0.019 0.000 0.237 10 G C -2.270 172.641 174.900 0.017 0.000 1.239 10 G CA -0.707 44.403 45.100 0.016 0.000 0.847 10 G HN 0.093 nan 8.290 nan 0.000 0.593 11 P HA 0.055 nan 4.420 nan 0.000 0.264 11 P C 0.731 178.038 177.300 0.011 0.000 1.183 11 P CA 0.132 63.239 63.100 0.011 0.000 0.763 11 P CB 0.646 32.349 31.700 0.005 0.000 0.807 12 K N 2.547 122.953 120.400 0.009 0.000 2.209 12 K HA -0.161 4.148 4.320 -0.019 0.000 0.204 12 K C 1.419 178.024 176.600 0.009 0.000 1.048 12 K CA 1.568 57.859 56.287 0.008 0.000 0.940 12 K CB -0.326 32.175 32.500 0.001 0.000 0.729 12 K HN 0.547 nan 8.250 nan 0.000 0.451 13 N N 0.788 119.492 118.700 0.006 0.000 2.459 13 N HA -0.127 4.602 4.740 -0.019 0.000 0.181 13 N C 1.253 176.768 175.510 0.008 0.000 1.046 13 N CA 0.887 53.941 53.050 0.006 0.000 0.904 13 N CB -0.200 38.287 38.487 0.001 0.000 0.964 13 N HN 0.024 nan 8.380 nan 0.000 0.444 14 L N 0.318 121.545 121.223 0.006 0.000 2.554 14 L HA 0.330 4.659 4.340 -0.019 0.000 0.226 14 L C 0.317 177.205 176.870 0.030 0.000 1.137 14 L CA 0.112 54.953 54.840 0.002 0.000 0.863 14 L CB -0.453 41.594 42.059 -0.020 0.000 0.985 14 L HN 0.162 nan 8.230 nan 0.000 0.451 15 I N 1.693 122.293 120.570 0.050 0.000 2.365 15 I HA 0.241 4.400 4.170 -0.019 0.000 0.291 15 I C -1.923 174.255 176.117 0.101 0.000 1.004 15 I CA -1.819 59.538 61.300 0.096 0.000 1.311 15 I CB 1.073 39.123 38.000 0.084 0.000 1.401 15 I HN -0.056 nan 8.210 nan 0.000 0.491 16 P HA 0.049 nan 4.420 nan 0.000 0.276 16 P C -0.851 176.547 177.300 0.165 0.000 1.244 16 P CA -0.386 62.828 63.100 0.190 0.000 0.801 16 P CB 0.701 32.588 31.700 0.312 0.000 1.006 17 D N 1.180 121.667 120.400 0.145 0.000 2.479 17 D HA -0.076 4.552 4.640 -0.019 0.000 0.257 17 D C 1.125 177.505 176.300 0.133 0.000 1.230 17 D CA 0.306 54.360 54.000 0.089 0.000 0.912 17 D CB -0.192 40.653 40.800 0.075 0.000 1.130 17 D HN 0.211 nan 8.370 nan 0.000 0.515 18 L N 3.056 124.262 121.223 -0.029 0.000 2.265 18 L HA -0.145 4.183 4.340 -0.019 0.000 0.215 18 L C 2.298 179.168 176.870 0.001 0.000 1.117 18 L CA 0.942 55.700 54.840 -0.136 0.000 0.782 18 L CB -0.496 41.236 42.059 -0.544 0.000 0.914 18 L HN 0.496 nan 8.230 nan 0.000 0.441 19 T N -0.294 114.252 114.554 -0.013 0.000 2.803 19 T HA -0.142 4.197 4.350 -0.019 0.000 0.269 19 T C 1.724 176.482 174.700 0.098 0.000 1.052 19 T CA 1.386 63.494 62.100 0.013 0.000 1.136 19 T CB -0.339 68.522 68.868 -0.011 0.000 0.864 19 T HN 0.588 nan 8.240 nan 0.000 0.467 20 G N -1.106 107.772 108.800 0.130 0.000 2.848 20 G HA2 -0.030 3.918 3.960 -0.019 0.000 0.208 20 G HA3 -0.030 3.918 3.960 -0.019 0.000 0.208 20 G C 0.628 175.480 174.900 -0.080 0.000 1.152 20 G CA 0.061 45.176 45.100 0.024 0.000 0.789 20 G HN 0.538 nan 8.290 nan 0.000 0.531 21 Y N 0.711 121.160 120.300 0.249 0.000 2.500 21 Y HA 0.174 4.713 4.550 -0.018 0.000 0.246 21 Y C 1.787 177.892 175.900 0.342 0.000 1.146 21 Y CA -0.261 58.035 58.100 0.326 0.000 1.230 21 Y CB 0.189 38.961 38.460 0.519 0.000 1.214 21 Y HN 0.112 nan 8.280 nan 0.000 0.526 22 T N -1.442 113.380 114.554 0.447 0.000 2.701 22 T HA 0.344 4.682 4.350 -0.019 0.000 0.303 22 T C -0.218 174.616 174.700 0.224 0.000 1.030 22 T CA -0.013 62.343 62.100 0.427 0.000 1.010 22 T CB 1.695 70.736 68.868 0.289 0.000 1.007 22 T HN 0.277 nan 8.240 nan 0.000 0.532 23 D N -2.317 118.188 120.400 0.175 0.000 2.890 23 D HA 0.140 4.769 4.640 -0.019 0.000 0.306 23 D C 0.494 176.802 176.300 0.014 0.000 1.280 23 D CA -0.594 53.443 54.000 0.062 0.000 0.742 23 D CB 0.290 41.117 40.800 0.045 0.000 1.266 23 D HN 0.374 nan 8.370 nan 0.000 0.433 24 E N -0.353 119.776 120.200 -0.118 0.000 2.005 24 E HA -0.072 4.266 4.350 -0.019 0.000 0.191 24 E C 0.478 176.993 176.600 -0.141 0.000 0.987 24 E CA 1.216 57.497 56.400 -0.198 0.000 0.814 24 E CB -0.521 28.916 29.700 -0.439 0.000 0.772 24 E HN 0.494 nan 8.360 nan 0.000 0.453 25 H N 1.265 120.357 119.070 0.037 0.000 3.319 25 H HA 0.255 4.800 4.556 -0.019 0.000 0.213 25 H C -0.334 174.997 175.328 0.005 0.000 1.782 25 H CA 0.353 56.414 56.048 0.021 0.000 1.339 25 H CB -1.124 28.644 29.762 0.009 0.000 1.651 25 H HN -0.113 nan 8.280 nan 0.000 0.622 26 T N 2.597 117.195 114.554 0.073 0.000 2.965 26 T HA 0.386 4.725 4.350 -0.019 0.000 0.306 26 T C 0.335 175.027 174.700 -0.013 0.000 0.991 26 T CA -0.643 61.448 62.100 -0.016 0.000 1.001 26 T CB 1.345 70.184 68.868 -0.049 0.000 0.984 26 T HN 0.205 nan 8.240 nan 0.000 0.446 27 L N 2.466 123.659 121.223 -0.050 0.000 2.334 27 L HA 0.695 5.024 4.340 -0.019 0.000 0.275 27 L C -0.900 175.928 176.870 -0.070 0.000 1.036 27 L CA -0.915 53.967 54.840 0.070 0.000 0.807 27 L CB 1.439 43.603 42.059 0.175 0.000 1.231 27 L HN 0.575 nan 8.230 nan 0.000 0.438 28 W N 3.608 124.974 121.300 0.110 0.000 2.666 28 W HA 0.697 5.345 4.660 -0.020 0.000 0.334 28 W C -0.295 176.253 176.519 0.049 0.000 1.051 28 W CA -0.464 56.925 57.345 0.073 0.000 1.224 28 W CB 1.601 31.074 29.460 0.021 0.000 1.405 28 W HN 0.237 nan 8.180 nan 0.000 0.513 29 I N 0.706 121.431 120.570 0.258 0.000 2.608 29 I HA 1.001 5.159 4.170 -0.019 0.000 0.295 29 I C 0.076 176.288 176.117 0.159 0.000 1.049 29 I CA -1.013 60.362 61.300 0.125 0.000 1.063 29 I CB 1.992 39.990 38.000 -0.003 0.000 1.248 29 I HN 0.478 nan 8.210 nan 0.000 0.424 30 G N 4.082 112.962 108.800 0.133 0.000 2.441 30 G HA2 0.678 4.626 3.960 -0.019 0.000 0.334 30 G HA3 0.678 4.626 3.960 -0.019 0.000 0.334 30 G C -1.189 173.795 174.900 0.140 0.000 1.161 30 G CA -0.759 44.411 45.100 0.116 0.000 0.935 30 G HN 0.568 nan 8.290 nan 0.000 0.488 31 V N 1.915 121.882 119.914 0.089 0.000 2.668 31 V HA 0.415 4.524 4.120 -0.019 0.000 0.304 31 V C -0.244 175.866 176.094 0.027 0.000 1.071 31 V CA -0.567 61.775 62.300 0.069 0.000 0.894 31 V CB 1.261 33.093 31.823 0.015 0.000 1.008 31 V HN 0.973 nan 8.190 nan 0.000 0.425 32 D N 2.470 122.874 120.400 0.006 0.000 3.307 32 D HA -0.247 4.382 4.640 -0.019 0.000 0.197 32 D C 1.352 177.656 176.300 0.006 0.000 1.363 32 D CA 1.673 55.663 54.000 -0.017 0.000 1.100 32 D CB -0.209 40.574 40.800 -0.028 0.000 0.616 32 D HN 0.704 nan 8.370 nan 0.000 0.719 33 K N 0.868 121.273 120.400 0.007 0.000 2.218 33 K HA -0.077 4.231 4.320 -0.019 0.000 0.205 33 K C 2.117 178.726 176.600 0.016 0.000 1.046 33 K CA 1.378 57.675 56.287 0.017 0.000 0.933 33 K CB -0.544 31.964 32.500 0.013 0.000 0.728 33 K HN 0.482 nan 8.250 nan 0.000 0.454 34 G N 1.294 110.105 108.800 0.018 0.000 2.624 34 G HA2 -0.417 3.532 3.960 -0.019 0.000 0.221 34 G HA3 -0.417 3.532 3.960 -0.019 0.000 0.221 34 G C 1.552 176.462 174.900 0.017 0.000 1.169 34 G CA 1.996 47.111 45.100 0.026 0.000 0.771 34 G HN 0.452 nan 8.290 nan 0.000 0.598 35 T N -0.357 114.213 114.554 0.027 0.000 2.803 35 T HA -0.115 4.224 4.350 -0.019 0.000 0.269 35 T C 2.362 177.059 174.700 -0.006 0.000 1.052 35 T CA 1.952 64.063 62.100 0.018 0.000 1.136 35 T CB -0.282 68.607 68.868 0.034 0.000 0.864 35 T HN 0.057 nan 8.240 nan 0.000 0.467 36 V N 1.497 121.412 119.914 0.002 0.000 2.295 36 V HA -0.145 3.963 4.120 -0.019 0.000 0.246 36 V C 2.996 179.069 176.094 -0.035 0.000 1.049 36 V CA 2.415 64.710 62.300 -0.009 0.000 1.024 36 V CB -1.243 30.583 31.823 0.004 0.000 0.648 36 V HN 0.577 nan 8.190 nan 0.000 0.447 37 T N 0.510 115.041 114.554 -0.037 0.000 2.759 37 T HA -0.180 4.158 4.350 -0.019 0.000 0.269 37 T C 1.842 176.471 174.700 -0.118 0.000 1.042 37 T CA 1.605 63.668 62.100 -0.062 0.000 1.140 37 T CB -0.320 68.521 68.868 -0.046 0.000 0.864 37 T HN 0.287 nan 8.240 nan 0.000 0.455 38 L N 0.108 121.251 121.223 -0.133 0.000 1.955 38 L HA -0.110 4.219 4.340 -0.019 0.000 0.213 38 L C 2.404 179.156 176.870 -0.195 0.000 1.072 38 L CA 1.045 55.751 54.840 -0.223 0.000 0.755 38 L CB -0.648 41.309 42.059 -0.171 0.000 0.888 38 L HN 0.192 nan 8.230 nan 0.000 0.432 39 L N -0.227 120.924 121.223 -0.119 0.000 2.189 39 L HA -0.258 4.070 4.340 -0.019 0.000 0.214 39 L C 2.030 178.845 176.870 -0.093 0.000 1.097 39 L CA 1.624 56.408 54.840 -0.094 0.000 0.764 39 L CB -0.911 41.115 42.059 -0.054 0.000 0.900 39 L HN 0.241 nan 8.230 nan 0.000 0.436 40 D N -0.930 119.415 120.400 -0.091 0.000 2.178 40 D HA -0.083 4.545 4.640 -0.019 0.000 0.202 40 D C 2.142 178.383 176.300 -0.098 0.000 0.974 40 D CA 1.257 55.210 54.000 -0.078 0.000 0.841 40 D CB 0.039 40.800 40.800 -0.065 0.000 0.953 40 D HN 0.344 nan 8.370 nan 0.000 0.478 41 A N -0.802 121.929 122.820 -0.148 0.000 2.132 41 A HA 0.431 4.739 4.320 -0.019 0.000 0.213 41 A C 1.798 179.282 177.584 -0.168 0.000 1.154 41 A CA 1.176 53.107 52.037 -0.176 0.000 0.753 41 A CB 0.033 18.864 19.000 -0.281 0.000 0.826 41 A HN 0.252 nan 8.150 nan 0.000 0.469 42 G N -1.210 107.496 108.800 -0.157 0.000 2.144 42 G HA2 -0.165 3.784 3.960 -0.019 0.000 0.218 42 G HA3 -0.165 3.784 3.960 -0.019 0.000 0.218 42 G C 0.033 174.839 174.900 -0.156 0.000 0.988 42 G CA 0.107 45.132 45.100 -0.126 0.000 0.659 42 G HN 0.411 nan 8.290 nan 0.000 0.522 43 I N 1.530 121.954 120.570 -0.244 0.000 2.498 43 I HA 0.480 4.639 4.170 -0.019 0.000 0.301 43 I C 0.278 176.291 176.117 -0.175 0.000 0.984 43 I CA -1.163 59.963 61.300 -0.290 0.000 1.204 43 I CB 1.422 39.021 38.000 -0.668 0.000 1.362 43 I HN -0.142 nan 8.210 nan 0.000 0.471 44 I N 6.715 127.236 120.570 -0.083 0.000 2.330 44 I HA 0.316 4.474 4.170 -0.019 0.000 0.289 44 I C -1.938 174.207 176.117 0.047 0.000 1.001 44 I CA -2.110 59.181 61.300 -0.015 0.000 1.193 44 I CB 0.933 38.942 38.000 0.014 0.000 1.345 44 I HN 0.281 nan 8.210 nan 0.000 0.461 45 P HA 0.042 nan 4.420 nan 0.000 0.272 45 P C 0.656 178.012 177.300 0.093 0.000 1.240 45 P CA -0.077 63.090 63.100 0.111 0.000 0.791 45 P CB 2.041 33.785 31.700 0.072 0.000 0.978 46 V N -0.288 119.686 119.914 0.100 0.000 2.992 46 V HA 0.092 4.201 4.120 -0.019 0.000 0.250 46 V C 0.399 176.476 176.094 -0.029 0.000 1.090 46 V CA 1.463 63.817 62.300 0.090 0.000 1.101 46 V CB -0.280 31.663 31.823 0.201 0.000 0.743 46 V HN 0.514 nan 8.190 nan 0.000 0.468 47 E N -0.322 119.769 120.200 -0.181 0.000 2.412 47 E HA 0.707 5.046 4.350 -0.019 0.000 0.279 47 E C -0.998 175.423 176.600 -0.297 0.000 0.984 47 E CA 0.002 56.182 56.400 -0.367 0.000 0.788 47 E CB 2.037 31.212 29.700 -0.874 0.000 1.277 47 E HN 0.270 nan 8.360 nan 0.000 0.455 48 A N 1.110 123.692 122.820 -0.396 0.000 2.423 48 A HA 0.900 5.208 4.320 -0.019 0.000 0.304 48 A C -1.505 175.776 177.584 -0.505 0.000 1.104 48 A CA -0.551 51.360 52.037 -0.210 0.000 0.757 48 A CB 0.987 19.938 19.000 -0.082 0.000 1.313 48 A HN 0.371 nan 8.150 nan 0.000 0.423 49 F N -0.258 119.612 119.950 -0.134 0.000 2.588 49 F HA 0.748 5.264 4.527 -0.018 0.000 0.310 49 F C 0.708 176.427 175.800 -0.135 0.000 1.082 49 F CA 0.415 58.339 58.000 -0.126 0.000 0.929 49 F CB 2.389 41.306 39.000 -0.139 0.000 1.254 49 F HN 1.475 nan 8.300 nan 0.000 0.455 50 G N 1.928 110.731 108.800 0.005 0.000 2.483 50 G HA2 0.173 4.121 3.960 -0.019 0.000 0.521 50 G HA3 0.173 4.121 3.960 -0.019 0.000 0.521 50 G C -1.575 173.124 174.900 -0.335 0.000 1.278 50 G CA -0.432 44.602 45.100 -0.110 0.000 0.965 50 G HN 0.856 nan 8.290 nan 0.000 0.504 51 D N -1.597 118.569 120.400 -0.389 0.000 2.570 51 D HA 0.738 5.366 4.640 -0.019 0.000 0.266 51 D C 0.745 176.544 176.300 -0.835 0.000 1.182 51 D CA -0.327 53.237 54.000 -0.727 0.000 1.088 51 D CB 0.211 40.806 40.800 -0.342 0.000 1.186 51 D HN 0.382 nan 8.370 nan 0.000 0.618 52 F N -1.522 118.429 119.950 0.002 0.000 2.746 52 F HA 0.272 4.788 4.527 -0.018 0.000 0.320 52 F C 0.867 176.669 175.800 0.003 0.000 1.097 52 F CA -0.600 57.400 58.000 0.000 0.000 1.195 52 F CB 0.021 39.019 39.000 -0.003 0.000 1.056 52 F HN -0.019 nan 8.300 nan 0.000 0.562 53 D N 0.320 120.783 120.400 0.106 0.000 2.397 53 D HA -0.138 4.491 4.640 -0.019 0.000 0.219 53 D C 1.669 178.005 176.300 0.061 0.000 0.975 53 D CA 1.295 55.342 54.000 0.078 0.000 0.940 53 D CB -0.182 40.641 40.800 0.038 0.000 0.884 53 D HN 0.201 nan 8.370 nan 0.000 0.505 54 S N -0.777 114.958 115.700 0.059 0.000 2.520 54 S HA 0.222 4.681 4.470 -0.019 0.000 0.219 54 S C 0.919 175.554 174.600 0.058 0.000 1.028 54 S CA -0.416 57.811 58.200 0.045 0.000 0.921 54 S CB 1.134 64.349 63.200 0.025 0.000 0.844 54 S HN 0.143 nan 8.310 nan 0.000 0.495 55 I N 3.517 124.143 120.570 0.094 0.000 2.371 55 I HA 0.173 4.332 4.170 -0.019 0.000 0.290 55 I C 1.072 177.230 176.117 0.069 0.000 1.028 55 I CA -0.451 60.904 61.300 0.092 0.000 1.345 55 I CB 1.233 39.323 38.000 0.150 0.000 1.407 55 I HN 0.151 nan 8.210 nan 0.000 0.501 56 T N 1.061 115.639 114.554 0.040 0.000 2.729 56 T HA 0.108 4.447 4.350 -0.019 0.000 0.298 56 T C 0.974 175.680 174.700 0.010 0.000 1.013 56 T CA -0.339 61.775 62.100 0.023 0.000 0.957 56 T CB 1.101 69.977 68.868 0.014 0.000 1.130 56 T HN 0.590 nan 8.240 nan 0.000 0.526 57 E N 0.127 120.326 120.200 -0.001 0.000 2.015 57 E HA -0.136 4.202 4.350 -0.019 0.000 0.191 57 E C 2.422 179.012 176.600 -0.018 0.000 0.991 57 E CA 1.609 58.000 56.400 -0.015 0.000 0.802 57 E CB -0.562 29.130 29.700 -0.015 0.000 0.759 57 E HN 0.695 nan 8.360 nan 0.000 0.447 58 Q N 0.100 119.893 119.800 -0.012 0.000 2.096 58 Q HA -0.217 4.112 4.340 -0.019 0.000 0.204 58 Q C 2.255 178.248 176.000 -0.012 0.000 0.982 58 Q CA 1.752 57.548 55.803 -0.013 0.000 0.850 58 Q CB -0.237 28.496 28.738 -0.009 0.000 0.901 58 Q HN 0.456 nan 8.270 nan 0.000 0.422 59 E N 0.306 120.504 120.200 -0.004 0.000 2.038 59 E HA -0.190 4.148 4.350 -0.019 0.000 0.195 59 E C 2.136 178.736 176.600 -0.001 0.000 1.000 59 E CA 0.593 56.994 56.400 0.002 0.000 0.803 59 E CB -0.100 29.610 29.700 0.015 0.000 0.750 59 E HN 0.132 nan 8.360 nan 0.000 0.448 60 R N 0.967 121.461 120.500 -0.009 0.000 2.127 60 R HA -0.102 4.227 4.340 -0.019 0.000 0.238 60 R C 2.140 178.411 176.300 -0.049 0.000 1.134 60 R CA 1.146 57.222 56.100 -0.039 0.000 0.975 60 R CB -0.114 30.130 30.300 -0.094 0.000 0.865 60 R HN 0.151 nan 8.270 nan 0.000 0.447 61 R N -0.283 120.194 120.500 -0.039 0.000 2.057 61 R HA -0.013 4.315 4.340 -0.019 0.000 0.229 61 R C 2.392 178.676 176.300 -0.026 0.000 1.136 61 R CA 1.151 57.230 56.100 -0.036 0.000 0.952 61 R CB -0.181 30.100 30.300 -0.031 0.000 0.848 61 R HN 0.171 nan 8.270 nan 0.000 0.430 62 R N 0.467 120.955 120.500 -0.019 0.000 2.103 62 R HA -0.163 4.166 4.340 -0.019 0.000 0.242 62 R C 2.300 178.592 176.300 -0.014 0.000 1.142 62 R CA 1.582 57.672 56.100 -0.016 0.000 0.960 62 R CB -0.516 29.775 30.300 -0.015 0.000 0.858 62 R HN 0.269 nan 8.270 nan 0.000 0.439 63 I N 0.989 121.553 120.570 -0.010 0.000 2.142 63 I HA -0.270 3.888 4.170 -0.019 0.000 0.240 63 I C 2.081 178.195 176.117 -0.005 0.000 1.078 63 I CA 1.550 62.850 61.300 -0.001 0.000 1.343 63 I CB -0.382 37.628 38.000 0.015 0.000 1.046 63 I HN 0.235 nan 8.210 nan 0.000 0.405 64 E N 0.624 120.814 120.200 -0.016 0.000 2.204 64 E HA -0.267 4.071 4.350 -0.019 0.000 0.195 64 E C 2.071 178.663 176.600 -0.015 0.000 0.990 64 E CA 0.999 57.387 56.400 -0.020 0.000 0.821 64 E CB -0.092 29.585 29.700 -0.037 0.000 0.750 64 E HN 0.428 nan 8.360 nan 0.000 0.477 65 K N 0.687 121.078 120.400 -0.015 0.000 2.098 65 K HA 0.012 4.320 4.320 -0.019 0.000 0.203 65 K C 2.017 178.611 176.600 -0.009 0.000 1.051 65 K CA 0.921 57.200 56.287 -0.013 0.000 0.957 65 K CB 0.058 32.549 32.500 -0.015 0.000 0.738 65 K HN 0.062 nan 8.250 nan 0.000 0.447 66 A N 0.146 122.961 122.820 -0.009 0.000 2.081 66 A HA 0.271 4.580 4.320 -0.019 0.000 0.214 66 A C 1.063 178.646 177.584 -0.001 0.000 1.158 66 A CA 0.842 52.874 52.037 -0.008 0.000 0.724 66 A CB 0.184 19.175 19.000 -0.015 0.000 0.826 66 A HN 0.295 nan 8.150 nan 0.000 0.463 67 A N -0.473 122.349 122.820 0.003 0.000 3.355 67 A HA 0.595 4.904 4.320 -0.019 0.000 0.290 67 A C -1.662 175.930 177.584 0.014 0.000 0.973 67 A CA -0.802 51.243 52.037 0.013 0.000 0.933 67 A CB 0.193 19.204 19.000 0.019 0.000 1.138 67 A HN 0.094 nan 8.150 nan 0.000 0.490 68 P HA -0.233 nan 4.420 nan 0.000 0.218 68 P C 1.270 178.576 177.300 0.010 0.000 1.152 68 P CA 2.317 65.419 63.100 0.004 0.000 0.857 68 P CB 0.355 32.056 31.700 0.001 0.000 0.787 69 A N -1.902 120.930 122.820 0.020 0.000 2.460 69 A HA 0.200 4.509 4.320 -0.019 0.000 0.258 69 A C 0.454 178.069 177.584 0.050 0.000 1.300 69 A CA -0.383 51.669 52.037 0.026 0.000 0.913 69 A CB -0.907 18.108 19.000 0.025 0.000 1.031 69 A HN 0.124 nan 8.150 nan 0.000 0.512 70 L N 0.854 122.109 121.223 0.054 0.000 2.418 70 L HA 0.195 4.524 4.340 -0.019 0.000 0.274 70 L C 0.216 177.161 176.870 0.125 0.000 1.135 70 L CA 0.268 55.152 54.840 0.073 0.000 0.870 70 L CB -0.268 41.821 42.059 0.050 0.000 1.154 70 L HN 0.473 nan 8.230 nan 0.000 0.462 71 H N 4.072 123.150 119.070 0.013 0.000 2.483 71 H HA 0.631 5.176 4.556 -0.019 0.000 0.338 71 H C -1.273 174.055 175.328 0.000 0.000 1.152 71 H CA -1.096 54.952 56.048 0.001 0.000 1.264 71 H CB 1.503 31.275 29.762 0.018 0.000 1.510 71 H HN 0.514 nan 8.280 nan 0.000 0.530 72 V N 4.621 124.383 119.914 -0.253 0.000 2.588 72 V HA 0.176 4.284 4.120 -0.019 0.000 0.304 72 V C -1.193 174.568 176.094 -0.556 0.000 1.042 72 V CA -0.760 61.364 62.300 -0.293 0.000 0.877 72 V CB 1.306 33.103 31.823 -0.042 0.000 0.996 72 V HN 0.588 nan 8.190 nan 0.000 0.425 73 Y N 3.185 123.039 120.300 -0.743 0.000 2.360 73 Y HA 0.624 5.163 4.550 -0.019 0.000 0.337 73 Y C 0.494 176.221 175.900 -0.288 0.000 1.039 73 Y CA -0.942 56.829 58.100 -0.548 0.000 1.109 73 Y CB 1.670 39.757 38.460 -0.623 0.000 1.201 73 Y HN 0.692 nan 8.280 nan 0.000 0.458 74 Q N 1.494 121.265 119.800 -0.050 0.000 2.359 74 Q HA 0.879 5.207 4.340 -0.019 0.000 0.275 74 Q C -0.270 175.754 176.000 0.040 0.000 1.082 74 Q CA -1.410 54.374 55.803 -0.032 0.000 0.849 74 Q CB 1.938 30.621 28.738 -0.091 0.000 1.377 74 Q HN 0.720 nan 8.270 nan 0.000 0.452 78 D N 1.920 122.336 120.400 0.028 0.000 2.336 78 D HA 0.024 4.653 4.640 -0.019 0.000 0.229 78 D C -0.215 176.102 176.300 0.028 0.000 1.061 78 D CA 0.738 54.754 54.000 0.027 0.000 0.875 78 D CB 0.581 41.397 40.800 0.026 0.000 0.904 78 D HN 0.143 nan 8.370 nan 0.000 0.525 79 Q N 0.145 119.963 119.800 0.030 0.000 2.312 79 Q HA 0.292 4.620 4.340 -0.019 0.000 0.263 79 Q C -0.421 175.592 176.000 0.022 0.000 0.995 79 Q CA -0.365 55.454 55.803 0.027 0.000 0.853 79 Q CB 2.197 30.955 28.738 0.034 0.000 1.300 79 Q HN -0.080 nan 8.270 nan 0.000 0.448 80 T N 1.614 116.175 114.554 0.011 0.000 2.909 80 T HA 0.039 4.378 4.350 -0.019 0.000 0.289 80 T C 0.726 175.415 174.700 -0.017 0.000 1.005 80 T CA -0.641 61.458 62.100 -0.001 0.000 1.084 80 T CB 0.651 69.516 68.868 -0.004 0.000 0.975 80 T HN 0.482 nan 8.240 nan 0.000 0.509 81 D N 1.229 121.617 120.400 -0.020 0.000 2.133 81 D HA -0.124 4.504 4.640 -0.019 0.000 0.195 81 D C 2.078 178.320 176.300 -0.097 0.000 0.997 81 D CA 0.973 54.966 54.000 -0.012 0.000 0.840 81 D CB 0.025 40.824 40.800 -0.001 0.000 0.947 81 D HN 0.373 nan 8.370 nan 0.000 0.452 82 L N 0.738 121.900 121.223 -0.101 0.000 1.989 82 L HA -0.235 4.093 4.340 -0.019 0.000 0.211 82 L C 2.176 178.944 176.870 -0.171 0.000 1.071 82 L CA 1.635 56.393 54.840 -0.137 0.000 0.749 82 L CB -0.226 41.782 42.059 -0.084 0.000 0.890 82 L HN -0.076 nan 8.230 nan 0.000 0.431 83 D N -0.456 119.879 120.400 -0.107 0.000 2.149 83 D HA -0.229 4.400 4.640 -0.019 0.000 0.198 83 D C 1.991 178.218 176.300 -0.122 0.000 0.990 83 D CA 0.841 54.787 54.000 -0.090 0.000 0.839 83 D CB 0.024 40.802 40.800 -0.037 0.000 0.948 83 D HN 0.194 nan 8.370 nan 0.000 0.460 84 L N -0.152 120.988 121.223 -0.138 0.000 2.201 84 L HA 0.109 4.437 4.340 -0.019 0.000 0.212 84 L C 1.945 178.537 176.870 -0.463 0.000 1.105 84 L CA 1.633 56.399 54.840 -0.124 0.000 0.775 84 L CB -0.542 41.545 42.059 0.047 0.000 0.913 84 L HN 0.047 nan 8.230 nan 0.000 0.440 85 A N -1.222 121.092 122.820 -0.844 0.000 2.021 85 A HA -0.009 4.299 4.320 -0.019 0.000 0.216 85 A C 2.243 179.563 177.584 -0.440 0.000 1.163 85 A CA 1.037 52.286 52.037 -1.315 0.000 0.676 85 A CB -0.563 17.727 19.000 -1.183 0.000 0.818 85 A HN 0.431 nan 8.150 nan 0.000 0.453 86 L N -0.593 120.475 121.223 -0.258 0.000 2.109 86 L HA -0.137 4.191 4.340 -0.019 0.000 0.207 86 L C 1.828 178.666 176.870 -0.053 0.000 1.086 86 L CA 1.486 56.257 54.840 -0.114 0.000 0.760 86 L CB -0.367 41.633 42.059 -0.099 0.000 0.910 86 L HN 0.388 nan 8.230 nan 0.000 0.437 87 D N -0.701 119.671 120.400 -0.046 0.000 2.097 87 D HA -0.271 4.358 4.640 -0.019 0.000 0.195 87 D C 1.649 177.978 176.300 0.048 0.000 0.989 87 D CA 1.525 55.525 54.000 -0.001 0.000 0.827 87 D CB -0.289 40.522 40.800 0.019 0.000 0.966 87 D HN 0.482 nan 8.370 nan 0.000 0.456 88 W N 2.075 123.311 121.300 -0.107 0.000 2.321 88 W HA -0.239 4.409 4.660 -0.020 0.000 0.306 88 W C 2.372 178.856 176.519 -0.057 0.000 1.217 88 W CA 2.569 59.882 57.345 -0.053 0.000 1.257 88 W CB -0.169 29.290 29.460 -0.001 0.000 1.145 88 W HN -0.042 nan 8.180 nan 0.000 0.509 89 A N -0.222 122.711 122.820 0.188 0.000 1.968 89 A HA -0.086 4.223 4.320 -0.019 0.000 0.217 89 A C 1.988 179.504 177.584 -0.113 0.000 1.169 89 A CA 1.513 53.565 52.037 0.025 0.000 0.638 89 A CB -0.877 18.202 19.000 0.130 0.000 0.812 89 A HN 0.383 nan 8.150 nan 0.000 0.446 90 L N -0.543 120.630 121.223 -0.084 0.000 2.156 90 L HA -0.132 4.196 4.340 -0.019 0.000 0.208 90 L C 2.545 179.341 176.870 -0.122 0.000 1.095 90 L CA 1.477 56.260 54.840 -0.096 0.000 0.770 90 L CB -0.396 41.618 42.059 -0.074 0.000 0.914 90 L HN 0.626 nan 8.230 nan 0.000 0.439 91 E N 1.246 121.356 120.200 -0.150 0.000 2.077 91 E HA -0.250 4.088 4.350 -0.019 0.000 0.193 91 E C 1.786 178.269 176.600 -0.195 0.000 0.989 91 E CA 1.272 57.576 56.400 -0.160 0.000 0.800 91 E CB 0.074 29.667 29.700 -0.179 0.000 0.746 91 E HN 0.440 nan 8.360 nan 0.000 0.452 92 K N 0.369 120.601 120.400 -0.280 0.000 2.504 92 K HA -0.048 4.260 4.320 -0.019 0.000 0.195 92 K C -0.048 176.447 176.600 -0.174 0.000 1.036 92 K CA 0.375 56.502 56.287 -0.268 0.000 0.984 92 K CB -0.040 32.220 32.500 -0.400 0.000 0.788 92 K HN 0.215 nan 8.250 nan 0.000 0.488 93 Q N 1.125 120.838 119.800 -0.146 0.000 2.423 93 Q HA -0.175 4.153 4.340 -0.019 0.000 0.368 93 Q C -2.237 173.705 176.000 -0.095 0.000 1.371 93 Q CA -0.204 55.535 55.803 -0.107 0.000 1.106 93 Q CB -1.138 27.546 28.738 -0.090 0.000 1.263 93 Q HN 0.328 nan 8.270 nan 0.000 0.325 94 P HA 0.155 nan 4.420 nan 0.000 0.306 94 P C 0.063 177.328 177.300 -0.059 0.000 1.309 94 P CA -0.361 62.694 63.100 -0.074 0.000 0.759 94 P CB 0.800 32.458 31.700 -0.071 0.000 1.314 95 D N -1.011 119.362 120.400 -0.045 0.000 2.162 95 D HA 0.093 4.721 4.640 -0.019 0.000 0.205 95 D C 1.012 177.292 176.300 -0.033 0.000 0.964 95 D CA 1.274 55.255 54.000 -0.032 0.000 0.847 95 D CB 0.087 40.877 40.800 -0.016 0.000 0.988 95 D HN 0.420 nan 8.370 nan 0.000 0.480 96 I N -2.605 117.942 120.570 -0.038 0.000 3.264 96 I HA 0.498 4.656 4.170 -0.019 0.000 0.315 96 I C -1.039 175.039 176.117 -0.065 0.000 1.154 96 I CA -1.112 60.157 61.300 -0.051 0.000 0.962 96 I CB 2.808 40.786 38.000 -0.037 0.000 1.265 96 I HN -0.354 nan 8.210 nan 0.000 0.463 97 I N 1.953 122.474 120.570 -0.082 0.000 2.560 97 I HA 0.249 4.407 4.170 -0.019 0.000 0.283 97 I C -1.083 174.969 176.117 -0.108 0.000 1.115 97 I CA -0.256 60.994 61.300 -0.084 0.000 1.066 97 I CB 1.990 39.944 38.000 -0.077 0.000 1.221 97 I HN 0.628 nan 8.210 nan 0.000 0.450 98 Q N 6.518 126.252 119.800 -0.109 0.000 2.257 98 Q HA 0.630 4.959 4.340 -0.019 0.000 0.255 98 Q C -0.799 175.108 176.000 -0.155 0.000 0.920 98 Q CA -0.430 55.254 55.803 -0.199 0.000 0.927 98 Q CB 2.648 31.270 28.738 -0.193 0.000 1.229 98 Q HN 0.533 nan 8.270 nan 0.000 0.433 99 I N 3.418 123.823 120.570 -0.274 0.000 2.382 99 I HA 0.377 4.536 4.170 -0.019 0.000 0.286 99 I C -0.631 175.360 176.117 -0.209 0.000 1.002 99 I CA -0.521 60.717 61.300 -0.104 0.000 1.135 99 I CB 0.502 38.462 38.000 -0.067 0.000 1.288 99 I HN 0.474 nan 8.210 nan 0.000 0.448 100 F N 2.049 121.995 119.950 -0.006 0.000 2.461 100 F HA 0.612 5.128 4.527 -0.018 0.000 0.332 100 F C 1.427 177.230 175.800 0.005 0.000 1.073 100 F CA -0.766 57.230 58.000 -0.007 0.000 1.017 100 F CB 1.086 40.092 39.000 0.011 0.000 1.301 100 F HN 0.623 nan 8.300 nan 0.000 0.492 101 G N 1.260 110.180 108.800 0.200 0.000 2.338 101 G HA2 -0.294 3.655 3.960 -0.019 0.000 0.296 101 G HA3 -0.294 3.655 3.960 -0.019 0.000 0.296 101 G C -0.179 174.758 174.900 0.062 0.000 1.040 101 G CA 0.157 45.318 45.100 0.102 0.000 1.004 101 G HN 0.498 nan 8.290 nan 0.000 0.509 102 I N 0.824 121.421 120.570 0.045 0.000 4.009 102 I HA 0.340 4.498 4.170 -0.019 0.000 0.331 102 I C 1.087 177.237 176.117 0.056 0.000 1.462 102 I CA 0.778 62.112 61.300 0.056 0.000 1.117 102 I CB 0.608 38.644 38.000 0.061 0.000 1.091 102 I HN 0.547 nan 8.210 nan 0.000 0.410 103 T N -3.188 111.345 114.554 -0.035 0.000 2.883 103 T HA 0.906 5.244 4.350 -0.019 0.000 0.301 103 T C -0.146 174.507 174.700 -0.079 0.000 1.158 103 T CA -0.202 61.802 62.100 -0.160 0.000 1.007 103 T CB 2.208 70.845 68.868 -0.384 0.000 1.186 103 T HN 0.123 nan 8.240 nan 0.000 0.499 104 G N 0.140 108.894 108.800 -0.076 0.000 2.539 104 G HA2 0.511 4.460 3.960 -0.019 0.000 0.138 104 G HA3 0.511 4.460 3.960 -0.019 0.000 0.138 104 G C 0.599 175.490 174.900 -0.015 0.000 1.148 104 G CA 0.235 45.320 45.100 -0.025 0.000 1.057 104 G HN 1.185 nan 8.290 nan 0.000 0.511 105 G N -0.249 108.562 108.800 0.019 0.000 2.408 105 G HA2 0.148 4.097 3.960 -0.019 0.000 0.213 105 G HA3 0.148 4.097 3.960 -0.019 0.000 0.213 105 G C 0.707 175.619 174.900 0.020 0.000 1.177 105 G CA 0.089 45.197 45.100 0.013 0.000 0.802 105 G HN 0.445 nan 8.290 nan 0.000 0.533 106 R N 1.325 121.850 120.500 0.041 0.000 2.404 106 R HA 0.289 4.617 4.340 -0.019 0.000 0.315 106 R C 1.261 177.575 176.300 0.023 0.000 1.032 106 R CA 0.359 56.446 56.100 -0.022 0.000 0.992 106 R CB 1.089 31.299 30.300 -0.151 0.000 0.959 106 R HN 0.230 nan 8.270 nan 0.000 0.428 107 A N 3.835 126.664 122.820 0.016 0.000 1.930 107 A HA -0.187 4.122 4.320 -0.019 0.000 0.217 107 A C 1.439 179.061 177.584 0.064 0.000 1.175 107 A CA 1.498 53.588 52.037 0.087 0.000 0.627 107 A CB -0.136 18.898 19.000 0.056 0.000 0.815 107 A HN 0.750 nan 8.150 nan 0.000 0.443 108 D N -0.819 119.551 120.400 -0.049 0.000 2.263 108 D HA -0.195 4.434 4.640 -0.019 0.000 0.208 108 D C 1.423 177.736 176.300 0.021 0.000 0.971 108 D CA 1.486 55.450 54.000 -0.061 0.000 0.867 108 D CB -0.706 40.017 40.800 -0.129 0.000 0.929 108 D HN 0.548 nan 8.370 nan 0.000 0.492 109 H N -0.473 118.645 119.070 0.081 0.000 2.355 109 H HA 0.102 4.649 4.556 -0.015 0.000 0.303 109 H C 1.848 177.266 175.328 0.150 0.000 1.061 109 H CA 0.652 56.753 56.048 0.089 0.000 1.368 109 H CB -0.929 28.881 29.762 0.080 0.000 1.412 109 H HN 0.273 nan 8.280 nan 0.000 0.523 110 F N 0.765 120.789 119.950 0.124 0.000 2.069 110 F HA -0.246 4.265 4.527 -0.027 0.000 0.298 110 F C 2.029 177.859 175.800 0.051 0.000 1.113 110 F CA 0.593 58.632 58.000 0.064 0.000 1.214 110 F CB -0.061 38.961 39.000 0.036 0.000 0.978 110 F HN 0.029 nan 8.300 nan 0.000 0.474 111 L N 0.972 122.143 121.223 -0.087 0.000 2.131 111 L HA -0.120 4.209 4.340 -0.019 0.000 0.210 111 L C 2.716 179.536 176.870 -0.083 0.000 1.092 111 L CA 1.879 56.598 54.840 -0.202 0.000 0.759 111 L CB -1.688 40.309 42.059 -0.104 0.000 0.903 111 L HN 0.288 nan 8.230 nan 0.000 0.435 112 G N -0.993 107.817 108.800 0.017 0.000 2.402 112 G HA2 -0.257 3.691 3.960 -0.019 0.000 0.216 112 G HA3 -0.257 3.691 3.960 -0.019 0.000 0.216 112 G C 1.474 176.393 174.900 0.031 0.000 1.162 112 G CA 0.555 45.684 45.100 0.048 0.000 0.777 112 G HN 0.406 nan 8.290 nan 0.000 0.539 113 N N 0.784 119.511 118.700 0.045 0.000 2.244 113 N HA -0.058 4.671 4.740 -0.019 0.000 0.183 113 N C 2.050 177.546 175.510 -0.023 0.000 1.016 113 N CA 0.554 53.626 53.050 0.036 0.000 0.866 113 N CB -0.084 38.475 38.487 0.120 0.000 0.980 113 N HN 0.194 nan 8.380 nan 0.000 0.430 114 I N 1.665 122.174 120.570 -0.102 0.000 2.315 114 I HA -0.152 4.007 4.170 -0.019 0.000 0.248 114 I C 1.984 178.059 176.117 -0.070 0.000 1.117 114 I CA 0.953 62.171 61.300 -0.137 0.000 1.404 114 I CB -0.839 37.011 38.000 -0.250 0.000 1.071 114 I HN 0.125 nan 8.210 nan 0.000 0.419 115 Q N 0.172 119.971 119.800 -0.002 0.000 2.226 115 Q HA -0.138 4.190 4.340 -0.019 0.000 0.204 115 Q C 2.151 178.173 176.000 0.037 0.000 0.975 115 Q CA 1.044 56.889 55.803 0.070 0.000 0.866 115 Q CB -0.432 28.361 28.738 0.092 0.000 0.915 115 Q HN 0.360 nan 8.270 nan 0.000 0.440 116 L N 0.139 121.357 121.223 -0.008 0.000 2.291 116 L HA -0.063 4.265 4.340 -0.019 0.000 0.214 116 L C 2.146 178.974 176.870 -0.072 0.000 1.120 116 L CA 1.052 55.875 54.840 -0.029 0.000 0.799 116 L CB -0.935 41.102 42.059 -0.037 0.000 0.925 116 L HN 0.173 nan 8.230 nan 0.000 0.446 117 L N -2.486 118.673 121.223 -0.107 0.000 2.093 117 L HA -0.236 4.093 4.340 -0.019 0.000 0.208 117 L C 2.493 179.254 176.870 -0.181 0.000 1.085 117 L CA 1.035 55.778 54.840 -0.162 0.000 0.755 117 L CB -0.787 41.154 42.059 -0.195 0.000 0.904 117 L HN 0.221 nan 8.230 nan 0.000 0.435 118 Y N 1.379 121.461 120.300 -0.364 0.000 2.224 118 Y HA -0.268 4.273 4.550 -0.015 0.000 0.289 118 Y C 2.631 178.426 175.900 -0.174 0.000 1.146 118 Y CA 1.553 59.431 58.100 -0.369 0.000 1.182 118 Y CB -0.192 38.021 38.460 -0.412 0.000 0.983 118 Y HN 0.021 nan 8.280 nan 0.000 0.524 119 K N -0.464 119.845 120.400 -0.150 0.000 2.097 119 K HA -0.115 4.193 4.320 -0.019 0.000 0.206 119 K C 2.284 178.765 176.600 -0.199 0.000 1.049 119 K CA 1.374 57.551 56.287 -0.183 0.000 0.933 119 K CB -0.677 31.776 32.500 -0.079 0.000 0.717 119 K HN 0.450 nan 8.250 nan 0.000 0.442 120 G N 0.384 109.080 108.800 -0.173 0.000 2.443 120 G HA2 -0.181 3.767 3.960 -0.019 0.000 0.219 120 G HA3 -0.181 3.767 3.960 -0.019 0.000 0.219 120 G C 1.390 176.189 174.900 -0.169 0.000 1.131 120 G CA 0.857 45.862 45.100 -0.159 0.000 0.775 120 G HN 0.329 nan 8.290 nan 0.000 0.547 121 V N -1.245 118.546 119.914 -0.204 0.000 2.809 121 V HA 0.092 4.200 4.120 -0.019 0.000 0.256 121 V C 2.218 178.205 176.094 -0.179 0.000 1.080 121 V CA 1.563 63.763 62.300 -0.166 0.000 1.102 121 V CB -0.250 31.491 31.823 -0.137 0.000 0.705 121 V HN 0.090 nan 8.190 nan 0.000 0.475 122 K N 1.797 122.043 120.400 -0.256 0.000 2.362 122 K HA 0.005 4.314 4.320 -0.019 0.000 0.200 122 K C 1.606 178.124 176.600 -0.138 0.000 1.046 122 K CA 1.548 57.699 56.287 -0.227 0.000 0.952 122 K CB -0.352 31.983 32.500 -0.275 0.000 0.753 122 K HN 0.829 nan 8.250 nan 0.000 0.466 123 T N -3.090 111.391 114.554 -0.122 0.000 3.393 123 T HA 0.137 4.476 4.350 -0.019 0.000 0.298 123 T C 0.247 174.903 174.700 -0.075 0.000 1.004 123 T CA -0.478 61.568 62.100 -0.090 0.000 0.956 123 T CB -0.531 68.284 68.868 -0.089 0.000 1.182 123 T HN 0.201 nan 8.240 nan 0.000 0.497 124 N N 0.696 119.355 118.700 -0.068 0.000 2.666 124 N HA -0.154 4.574 4.740 -0.019 0.000 0.248 124 N C -0.813 174.666 175.510 -0.051 0.000 1.118 124 N CA 0.425 53.447 53.050 -0.046 0.000 0.722 124 N CB -0.709 37.761 38.487 -0.030 0.000 1.050 124 N HN 0.677 nan 8.380 nan 0.000 0.550 125 I N 1.440 121.966 120.570 -0.074 0.000 2.362 125 I HA 0.186 4.344 4.170 -0.019 0.000 0.289 125 I C 0.156 176.214 176.117 -0.098 0.000 0.994 125 I CA -0.647 60.607 61.300 -0.077 0.000 1.158 125 I CB 1.489 39.440 38.000 -0.082 0.000 1.315 125 I HN -0.082 nan 8.210 nan 0.000 0.451 126 K N 6.990 127.335 120.400 -0.092 0.000 2.451 126 K HA 0.406 4.715 4.320 -0.019 0.000 0.280 126 K C -0.696 175.822 176.600 -0.136 0.000 1.020 126 K CA 0.306 56.514 56.287 -0.131 0.000 1.008 126 K CB 0.694 33.135 32.500 -0.098 0.000 0.917 126 K HN 0.492 nan 8.250 nan 0.000 0.478 127 I N 3.199 123.665 120.570 -0.174 0.000 2.466 127 I HA 0.335 4.493 4.170 -0.019 0.000 0.289 127 I C -0.367 175.644 176.117 -0.177 0.000 1.026 127 I CA -0.773 60.434 61.300 -0.155 0.000 1.078 127 I CB 1.875 39.789 38.000 -0.144 0.000 1.249 127 I HN 0.523 nan 8.210 nan 0.000 0.429 128 R N 7.161 127.560 120.500 -0.167 0.000 2.532 128 R HA 0.620 4.948 4.340 -0.019 0.000 0.297 128 R C -1.708 174.470 176.300 -0.203 0.000 0.984 128 R CA -0.633 55.361 56.100 -0.175 0.000 0.884 128 R CB 1.752 31.942 30.300 -0.183 0.000 1.182 128 R HN 0.623 nan 8.270 nan 0.000 0.442 129 L N 5.683 126.820 121.223 -0.144 0.000 2.350 129 L HA 0.514 4.842 4.340 -0.019 0.000 0.275 129 L C -0.055 176.714 176.870 -0.168 0.000 1.099 129 L CA -0.620 54.136 54.840 -0.141 0.000 0.808 129 L CB 1.235 43.288 42.059 -0.010 0.000 1.149 129 L HN 0.545 nan 8.230 nan 0.000 0.442 130 I N 1.645 122.035 120.570 -0.301 0.000 2.619 130 I HA 0.403 4.562 4.170 -0.019 0.000 0.292 130 I C -1.057 174.974 176.117 -0.142 0.000 1.100 130 I CA -0.455 60.696 61.300 -0.249 0.000 1.043 130 I CB 2.403 39.967 38.000 -0.727 0.000 1.239 130 I HN 0.520 nan 8.210 nan 0.000 0.420 131 D N 2.534 122.923 120.400 -0.019 0.000 2.592 131 D HA 0.333 4.962 4.640 -0.019 0.000 0.263 131 D C 0.486 176.801 176.300 0.026 0.000 1.132 131 D CA -0.583 53.414 54.000 -0.005 0.000 0.996 131 D CB 2.184 42.951 40.800 -0.055 0.000 1.442 131 D HN 0.210 nan 8.370 nan 0.000 0.486 132 K N -0.154 120.263 120.400 0.029 0.000 2.044 132 K HA -0.141 4.167 4.320 -0.019 0.000 0.210 132 K C 1.278 177.878 176.600 -0.000 0.000 1.049 132 K CA 1.781 58.092 56.287 0.041 0.000 0.927 132 K CB 0.049 32.564 32.500 0.025 0.000 0.713 132 K HN 0.437 nan 8.250 nan 0.000 0.443 133 Q N -0.602 119.177 119.800 -0.035 0.000 2.175 133 Q HA 0.264 4.593 4.340 -0.019 0.000 0.225 133 Q C -0.899 175.049 176.000 -0.087 0.000 0.837 133 Q CA -0.291 55.478 55.803 -0.057 0.000 1.032 133 Q CB 0.381 29.092 28.738 -0.045 0.000 1.137 133 Q HN 0.068 nan 8.270 nan 0.000 0.483 134 N N 0.186 118.824 118.700 -0.104 0.000 2.331 134 N HA 0.380 5.108 4.740 -0.019 0.000 0.280 134 N C -1.927 173.578 175.510 -0.008 0.000 1.155 134 N CA -0.606 52.398 53.050 -0.076 0.000 0.822 134 N CB 1.629 40.095 38.487 -0.034 0.000 1.619 134 N HN 0.171 nan 8.380 nan 0.000 0.476 135 H N 0.711 119.788 119.070 0.010 0.000 2.924 135 H HA 0.475 5.019 4.556 -0.020 0.000 0.333 135 H C -1.143 174.192 175.328 0.011 0.000 0.979 135 H CA -0.720 55.330 56.048 0.003 0.000 1.326 135 H CB 1.187 30.978 29.762 0.047 0.000 1.600 135 H HN 0.257 nan 8.280 nan 0.000 0.520 136 I N 2.692 123.329 120.570 0.113 0.000 2.474 136 I HA 0.295 4.454 4.170 -0.019 0.000 0.294 136 I C -0.159 175.966 176.117 0.012 0.000 1.005 136 I CA -0.189 61.154 61.300 0.072 0.000 1.113 136 I CB 1.873 39.932 38.000 0.099 0.000 1.289 136 I HN 0.604 nan 8.210 nan 0.000 0.436 140 P HA 0.421 nan 4.420 nan 0.000 0.284 140 P C -2.891 174.534 177.300 0.209 0.000 1.287 140 P CA -2.086 61.243 63.100 0.382 0.000 0.824 140 P CB 1.010 32.829 31.700 0.198 0.000 1.180 141 P HA 0.244 nan 4.420 nan 0.000 0.267 141 P C 0.366 177.399 177.300 -0.446 0.000 1.195 141 P CA 1.191 63.842 63.100 -0.748 0.000 0.773 141 P CB -0.176 31.338 31.700 -0.311 0.000 0.837 142 G N 0.331 108.769 108.800 -0.604 0.000 2.352 142 G HA2 0.176 4.124 3.960 -0.019 0.000 0.283 142 G HA3 0.176 4.124 3.960 -0.019 0.000 0.283 142 G C -1.936 172.570 174.900 -0.657 0.000 1.308 142 G CA -0.585 44.205 45.100 -0.517 0.000 0.892 142 G HN 0.526 nan 8.290 nan 0.000 0.504 143 E N -0.677 118.972 120.200 -0.918 0.000 2.248 143 E HA 0.688 5.027 4.350 -0.019 0.000 0.267 143 E C -1.614 174.307 176.600 -1.132 0.000 0.877 143 E CA -0.723 55.235 56.400 -0.737 0.000 0.759 143 E CB 1.825 31.288 29.700 -0.394 0.000 1.182 143 E HN 0.455 nan 8.360 nan 0.000 0.418 144 Y N 0.971 120.906 120.300 -0.609 0.000 2.524 144 Y HA 0.350 4.889 4.550 -0.018 0.000 0.347 144 Y C -0.559 175.126 175.900 -0.359 0.000 1.005 144 Y CA -1.135 56.624 58.100 -0.568 0.000 1.025 144 Y CB 1.861 39.719 38.460 -1.002 0.000 1.275 144 Y HN 0.357 nan 8.280 nan 0.000 0.460 145 D N 2.873 123.298 120.400 0.042 0.000 2.256 145 D HA 0.610 5.239 4.640 -0.019 0.000 0.246 145 D C -0.607 175.814 176.300 0.201 0.000 1.042 145 D CA -0.238 53.825 54.000 0.106 0.000 0.841 145 D CB 1.877 42.714 40.800 0.062 0.000 1.223 145 D HN 0.583 nan 8.370 nan 0.000 0.470 146 I N -2.299 118.406 120.570 0.226 0.000 2.934 146 I HA 0.623 4.781 4.170 -0.019 0.000 0.306 146 I C -0.640 175.556 176.117 0.131 0.000 1.110 146 I CA -0.988 60.451 61.300 0.230 0.000 1.019 146 I CB 2.437 40.633 38.000 0.327 0.000 1.227 146 I HN 0.025 nan 8.210 nan 0.000 0.434 147 E N 2.052 122.322 120.200 0.117 0.000 2.227 147 E HA 0.344 4.683 4.350 -0.019 0.000 0.268 147 E C -1.181 175.457 176.600 0.063 0.000 0.907 147 E CA -1.147 55.295 56.400 0.071 0.000 0.786 147 E CB 2.189 31.931 29.700 0.070 0.000 1.191 147 E HN 0.456 nan 8.360 nan 0.000 0.411 148 K N 2.113 122.531 120.400 0.030 0.000 2.447 148 K HA -0.062 4.247 4.320 -0.019 0.000 0.281 148 K C -0.737 175.888 176.600 0.043 0.000 1.031 148 K CA 0.141 56.441 56.287 0.023 0.000 1.019 148 K CB 0.420 32.921 32.500 0.003 0.000 0.918 148 K HN 0.417 nan 8.250 nan 0.000 0.476 149 D N 4.625 125.057 120.400 0.053 0.000 2.473 149 D HA -0.004 4.624 4.640 -0.019 0.000 0.226 149 D C 1.005 177.328 176.300 0.038 0.000 1.089 149 D CA -0.286 53.752 54.000 0.062 0.000 0.883 149 D CB 0.899 41.755 40.800 0.093 0.000 1.029 149 D HN 0.723 nan 8.370 nan 0.000 0.517 150 E N 2.551 122.769 120.200 0.030 0.000 2.253 150 E HA -0.281 4.057 4.350 -0.019 0.000 0.202 150 E C 0.322 176.935 176.600 0.021 0.000 1.014 150 E CA 1.299 57.711 56.400 0.019 0.000 0.823 150 E CB -0.244 29.467 29.700 0.019 0.000 0.736 150 E HN 0.469 nan 8.360 nan 0.000 0.478 151 N N -0.012 118.705 118.700 0.029 0.000 2.299 151 N HA 0.074 4.802 4.740 -0.019 0.000 0.187 151 N C -0.152 175.375 175.510 0.029 0.000 1.099 151 N CA 0.026 53.093 53.050 0.028 0.000 0.867 151 N CB 0.480 38.984 38.487 0.029 0.000 0.974 151 N HN -0.016 nan 8.380 nan 0.000 0.477 152 K N 0.914 121.334 120.400 0.033 0.000 2.954 152 K HA 0.185 4.494 4.320 -0.019 0.000 0.171 152 K C 0.357 176.988 176.600 0.053 0.000 1.079 152 K CA -0.191 56.124 56.287 0.046 0.000 0.908 152 K CB 1.035 33.545 32.500 0.016 0.000 1.142 152 K HN 0.065 nan 8.250 nan 0.000 0.613 153 R N 0.583 121.097 120.500 0.022 0.000 2.134 153 R HA -0.168 4.161 4.340 -0.019 0.000 0.248 153 R C -0.035 176.162 176.300 -0.172 0.000 1.143 153 R CA 1.731 57.763 56.100 -0.114 0.000 0.957 153 R CB -0.120 30.028 30.300 -0.252 0.000 0.867 153 R HN 0.225 nan 8.270 nan 0.000 0.441 154 Y N -0.025 120.284 120.300 0.016 0.000 2.326 154 Y HA 0.382 4.923 4.550 -0.015 0.000 0.333 154 Y C 0.193 176.079 175.900 -0.023 0.000 1.240 154 Y CA -0.285 57.817 58.100 0.004 0.000 1.365 154 Y CB 0.804 39.252 38.460 -0.020 0.000 1.289 154 Y HN 0.019 nan 8.280 nan 0.000 0.548 155 I N 1.962 122.582 120.570 0.084 0.000 2.590 155 I HA 0.201 4.359 4.170 -0.019 0.000 0.283 155 I C -1.121 174.797 176.117 -0.333 0.000 1.154 155 I CA -0.297 60.932 61.300 -0.119 0.000 1.067 155 I CB 1.512 39.493 38.000 -0.031 0.000 1.243 155 I HN 0.483 nan 8.210 nan 0.000 0.451 156 S N 5.140 120.592 115.700 -0.413 0.000 2.537 156 S HA 0.731 5.190 4.470 -0.019 0.000 0.301 156 S C -0.888 173.312 174.600 -0.667 0.000 1.092 156 S CA -0.505 57.442 58.200 -0.421 0.000 1.048 156 S CB 1.523 64.605 63.200 -0.197 0.000 1.053 156 S HN 0.273 nan 8.310 nan 0.000 0.501 157 F N 1.647 121.482 119.950 -0.191 0.000 2.477 157 F HA 0.590 5.105 4.527 -0.020 0.000 0.335 157 F C -0.242 175.455 175.800 -0.172 0.000 1.130 157 F CA -0.753 57.109 58.000 -0.230 0.000 0.948 157 F CB 0.900 39.705 39.000 -0.324 0.000 1.154 157 F HN 0.312 nan 8.300 nan 0.000 0.439 158 I N 5.079 125.673 120.570 0.041 0.000 2.498 158 I HA 0.420 4.578 4.170 -0.019 0.000 0.290 158 I C -2.511 173.610 176.117 0.007 0.000 1.032 158 I CA -2.307 58.993 61.300 0.001 0.000 1.073 158 I CB 2.440 40.436 38.000 -0.007 0.000 1.251 158 I HN 0.301 nan 8.210 nan 0.000 0.426 159 P HA 0.123 nan 4.420 nan 0.000 0.271 159 P C -0.150 177.183 177.300 0.056 0.000 1.218 159 P CA -0.044 63.048 63.100 -0.014 0.000 0.780 159 P CB 0.847 32.510 31.700 -0.062 0.000 0.901 160 F N 1.947 121.860 119.950 -0.061 0.000 2.208 160 F HA -0.059 4.458 4.527 -0.017 0.000 0.282 160 F C 1.928 177.669 175.800 -0.097 0.000 1.071 160 F CA 1.782 59.737 58.000 -0.074 0.000 1.228 160 F CB -0.057 38.912 39.000 -0.052 0.000 1.088 160 F HN 0.319 nan 8.300 nan 0.000 0.512 161 S N -1.152 114.441 115.700 -0.178 0.000 2.613 161 S HA 0.210 4.669 4.470 -0.019 0.000 0.235 161 S C 0.237 174.770 174.600 -0.111 0.000 1.073 161 S CA -0.007 58.011 58.200 -0.303 0.000 0.899 161 S CB -0.227 62.834 63.200 -0.230 0.000 0.818 161 S HN 0.622 nan 8.310 nan 0.000 0.484 162 E N 0.336 120.535 120.200 -0.002 0.000 2.446 162 E HA 0.518 4.856 4.350 -0.019 0.000 0.267 162 E C -1.672 174.949 176.600 0.035 0.000 0.955 162 E CA -1.062 55.356 56.400 0.031 0.000 0.842 162 E CB 0.224 29.976 29.700 0.087 0.000 1.504 162 E HN -0.068 nan 8.360 nan 0.000 0.438 163 D N 0.155 120.594 120.400 0.065 0.000 2.361 163 D HA 0.208 4.837 4.640 -0.019 0.000 0.239 163 D C -0.129 176.189 176.300 0.031 0.000 1.200 163 D CA 0.075 54.056 54.000 -0.033 0.000 0.915 163 D CB 0.559 41.316 40.800 -0.072 0.000 1.170 163 D HN 0.269 nan 8.370 nan 0.000 0.444 164 I N 1.795 122.272 120.570 -0.154 0.000 2.330 164 I HA 0.120 4.279 4.170 -0.019 0.000 0.289 164 I C 0.005 176.088 176.117 -0.057 0.000 1.001 164 I CA -0.426 60.849 61.300 -0.042 0.000 1.193 164 I CB 0.510 38.392 38.000 -0.198 0.000 1.345 164 I HN 0.170 nan 8.210 nan 0.000 0.461 165 H N 4.848 123.995 119.070 0.127 0.000 2.502 165 H HA 0.237 4.781 4.556 -0.019 0.000 0.327 165 H C 0.056 175.499 175.328 0.191 0.000 1.099 165 H CA -0.271 55.897 56.048 0.200 0.000 1.323 165 H CB 0.706 30.597 29.762 0.215 0.000 1.450 165 H HN 0.455 nan 8.280 nan 0.000 0.502 166 E N 0.790 121.120 120.200 0.217 0.000 2.269 166 E HA -0.230 4.109 4.350 -0.019 0.000 0.223 166 E C -0.719 175.974 176.600 0.154 0.000 1.244 166 E CA -0.142 56.354 56.400 0.160 0.000 0.713 166 E CB -0.708 29.085 29.700 0.155 0.000 1.178 166 E HN 0.207 nan 8.360 nan 0.000 0.370 167 L N 0.996 122.283 121.223 0.107 0.000 2.410 167 L HA 0.164 4.492 4.340 -0.019 0.000 0.273 167 L C -0.039 176.861 176.870 0.049 0.000 1.144 167 L CA 0.936 55.821 54.840 0.074 0.000 0.863 167 L CB 1.177 43.190 42.059 -0.077 0.000 1.140 167 L HN 0.019 nan 8.230 nan 0.000 0.463 168 T N 6.510 121.111 114.554 0.078 0.000 2.841 168 T HA 0.681 5.020 4.350 -0.019 0.000 0.283 168 T C -0.510 174.252 174.700 0.103 0.000 1.000 168 T CA -0.460 61.686 62.100 0.077 0.000 0.977 168 T CB 1.252 70.169 68.868 0.081 0.000 0.979 168 T HN 0.493 nan 8.240 nan 0.000 0.446 169 L N 2.130 123.430 121.223 0.128 0.000 2.370 169 L HA 0.778 5.107 4.340 -0.019 0.000 0.266 169 L C -0.357 176.710 176.870 0.328 0.000 1.002 169 L CA -0.883 54.111 54.840 0.258 0.000 0.818 169 L CB 2.589 44.721 42.059 0.122 0.000 1.325 169 L HN 0.628 nan 8.230 nan 0.000 0.418 170 T N -0.245 114.580 114.554 0.450 0.000 2.952 170 T HA 0.547 4.885 4.350 -0.019 0.000 0.305 170 T C 0.385 175.144 174.700 0.099 0.000 1.064 170 T CA -0.061 62.184 62.100 0.242 0.000 1.008 170 T CB 1.789 70.751 68.868 0.155 0.000 1.078 170 T HN 1.015 nan 8.240 nan 0.000 0.459 171 G N 1.447 110.226 108.800 -0.035 0.000 2.160 171 G HA2 -0.200 3.749 3.960 -0.019 0.000 0.244 171 G HA3 -0.200 3.749 3.960 -0.019 0.000 0.244 171 G C -0.309 174.301 174.900 -0.484 0.000 1.022 171 G CA -0.268 44.647 45.100 -0.309 0.000 0.741 171 G HN 0.556 nan 8.290 nan 0.000 0.508 172 F N -0.955 118.937 119.950 -0.096 0.000 2.556 172 F HA 0.601 5.118 4.527 -0.017 0.000 0.327 172 F C 1.359 177.092 175.800 -0.112 0.000 1.059 172 F CA -0.652 57.322 58.000 -0.044 0.000 0.953 172 F CB 1.609 40.655 39.000 0.077 0.000 1.227 172 F HN -0.067 nan 8.300 nan 0.000 0.478 173 K N 0.826 121.286 120.400 0.100 0.000 2.148 173 K HA -0.086 4.222 4.320 -0.019 0.000 0.204 173 K C -0.375 176.017 176.600 -0.347 0.000 1.050 173 K CA 1.538 57.719 56.287 -0.176 0.000 0.942 173 K CB -0.025 32.331 32.500 -0.240 0.000 0.724 173 K HN 0.593 nan 8.250 nan 0.000 0.446 174 Y N 1.593 121.955 120.300 0.103 0.000 2.960 174 Y HA 0.328 4.869 4.550 -0.015 0.000 0.343 174 Y C -2.343 173.596 175.900 0.065 0.000 1.106 174 Y CA -2.917 55.219 58.100 0.059 0.000 1.221 174 Y CB 0.590 39.068 38.460 0.029 0.000 1.232 174 Y HN 0.063 nan 8.280 nan 0.000 0.577 175 P HA -0.041 nan 4.420 nan 0.000 0.266 175 P C -0.864 176.500 177.300 0.107 0.000 1.186 175 P CA 0.274 63.452 63.100 0.129 0.000 0.767 175 P CB 0.711 32.458 31.700 0.079 0.000 0.820 176 L N 3.250 124.528 121.223 0.092 0.000 2.493 176 L HA 0.458 4.786 4.340 -0.019 0.000 0.265 176 L C -1.041 175.864 176.870 0.059 0.000 0.954 176 L CA -0.192 54.682 54.840 0.057 0.000 0.844 176 L CB 1.844 43.913 42.059 0.017 0.000 1.302 176 L HN 0.262 nan 8.230 nan 0.000 0.405 177 N N 3.515 122.246 118.700 0.050 0.000 2.573 177 N HA 0.290 5.019 4.740 -0.019 0.000 0.262 177 N C -0.672 174.867 175.510 0.048 0.000 1.029 177 N CA -0.180 52.901 53.050 0.052 0.000 0.882 177 N CB 0.831 39.347 38.487 0.049 0.000 1.204 177 N HN 0.726 nan 8.380 nan 0.000 0.519 178 N N 0.357 119.090 118.700 0.055 0.000 2.740 178 N HA -0.205 4.524 4.740 -0.019 0.000 0.248 178 N C -0.401 175.146 175.510 0.061 0.000 1.062 178 N CA 0.558 53.646 53.050 0.064 0.000 0.704 178 N CB -1.387 37.134 38.487 0.058 0.000 0.968 178 N HN 0.434 nan 8.380 nan 0.000 0.547 179 C N 0.255 119.583 119.300 0.046 0.000 2.534 179 C HA 0.288 4.737 4.460 -0.019 0.000 0.385 179 C C 0.840 175.852 174.990 0.037 0.000 1.264 179 C CA -0.495 58.545 59.018 0.037 0.000 2.342 179 C CB 0.119 27.865 27.740 0.011 0.000 2.564 179 C HN 0.534 nan 8.230 nan 0.000 0.603 180 H N 4.619 123.644 119.070 -0.075 0.000 2.661 180 H HA 0.494 5.039 4.556 -0.018 0.000 0.290 180 H C -0.407 174.844 175.328 -0.128 0.000 1.082 180 H CA -0.612 55.345 56.048 -0.152 0.000 1.234 180 H CB 0.074 29.716 29.762 -0.199 0.000 1.387 180 H HN 0.502 nan 8.280 nan 0.000 0.476 181 I N 5.983 126.280 120.570 -0.454 0.000 2.301 181 I HA 0.096 4.254 4.170 -0.019 0.000 0.292 181 I C 0.782 176.640 176.117 -0.432 0.000 1.046 181 I CA -0.453 60.644 61.300 -0.339 0.000 1.282 181 I CB 0.352 38.219 38.000 -0.222 0.000 1.409 181 I HN 0.673 nan 8.210 nan 0.000 0.484 182 T N 4.065 118.441 114.554 -0.297 0.000 2.899 182 T HA 0.339 4.678 4.350 -0.019 0.000 0.295 182 T C 0.053 174.678 174.700 -0.125 0.000 1.033 182 T CA -0.769 61.216 62.100 -0.191 0.000 1.084 182 T CB 1.428 70.259 68.868 -0.061 0.000 0.979 182 T HN 0.365 nan 8.240 nan 0.000 0.532 183 L N 2.904 124.073 121.223 -0.090 0.000 2.513 183 L HA 0.453 4.781 4.340 -0.019 0.000 0.272 183 L C 1.247 178.075 176.870 -0.070 0.000 1.187 183 L CA 1.882 56.675 54.840 -0.079 0.000 0.895 183 L CB -0.434 41.582 42.059 -0.070 0.000 1.147 183 L HN 1.183 nan 8.230 nan 0.000 0.483 184 G N 2.242 110.999 108.800 -0.073 0.000 2.179 184 G HA2 -0.235 3.713 3.960 -0.019 0.000 0.220 184 G HA3 -0.235 3.713 3.960 -0.019 0.000 0.220 184 G C 0.344 175.209 174.900 -0.059 0.000 0.990 184 G CA 0.126 45.188 45.100 -0.064 0.000 0.646 184 G HN 0.961 nan 8.290 nan 0.000 0.517 185 S N 0.326 115.986 115.700 -0.066 0.000 2.565 185 S HA 0.580 5.038 4.470 -0.019 0.000 0.274 185 S C 1.476 176.038 174.600 -0.063 0.000 1.309 185 S CA 1.133 59.294 58.200 -0.064 0.000 1.043 185 S CB 1.130 64.284 63.200 -0.076 0.000 0.939 185 S HN 1.147 nan 8.310 nan 0.000 0.504 186 T N 3.050 117.567 114.554 -0.061 0.000 3.084 186 T HA 0.123 4.462 4.350 -0.019 0.000 0.270 186 T C 1.488 176.141 174.700 -0.077 0.000 1.008 186 T CA -0.141 61.919 62.100 -0.065 0.000 0.900 186 T CB -0.002 68.829 68.868 -0.061 0.000 1.084 186 T HN 0.447 nan 8.240 nan 0.000 0.538 187 L N 1.779 122.957 121.223 -0.075 0.000 2.043 187 L HA 0.016 4.345 4.340 -0.019 0.000 0.212 187 L C 1.815 178.622 176.870 -0.104 0.000 1.075 187 L CA 1.642 56.431 54.840 -0.084 0.000 0.752 187 L CB -0.887 41.132 42.059 -0.066 0.000 0.891 187 L HN 0.487 nan 8.230 nan 0.000 0.432 188 C N -0.149 119.103 119.300 -0.080 0.000 2.559 188 C HA 0.342 4.791 4.460 -0.019 0.000 0.300 188 C C 1.169 176.105 174.990 -0.090 0.000 1.288 188 C CA -1.112 57.868 59.018 -0.063 0.000 1.699 188 C CB -1.987 25.761 27.740 0.014 0.000 1.819 188 C HN 0.300 nan 8.230 nan 0.000 0.600 189 I N 2.126 122.630 120.570 -0.110 0.000 2.575 189 I HA 0.112 4.270 4.170 -0.019 0.000 0.285 189 I C 0.917 176.967 176.117 -0.111 0.000 1.085 189 I CA 0.531 61.764 61.300 -0.111 0.000 1.403 189 I CB 0.766 38.710 38.000 -0.093 0.000 1.409 189 I HN 0.508 nan 8.210 nan 0.000 0.557 190 S N 2.753 118.416 115.700 -0.063 0.000 3.484 190 S HA -0.263 4.196 4.470 -0.019 0.000 0.384 190 S C -0.298 174.353 174.600 0.085 0.000 0.932 190 S CA 0.673 58.922 58.200 0.082 0.000 1.293 190 S CB -1.997 61.290 63.200 0.145 0.000 0.919 190 S HN 0.915 nan 8.310 nan 0.000 0.540 191 N N 0.682 119.402 118.700 0.034 0.000 2.447 191 N HA 0.515 5.243 4.740 -0.019 0.000 0.271 191 N C -0.137 175.494 175.510 0.202 0.000 1.226 191 N CA -0.810 52.330 53.050 0.149 0.000 0.980 191 N CB 0.913 39.413 38.487 0.022 0.000 1.206 191 N HN 0.685 nan 8.380 nan 0.000 0.558 192 E N 0.070 120.453 120.200 0.305 0.000 2.410 192 E HA 0.365 4.704 4.350 -0.019 0.000 0.269 192 E C -1.508 175.273 176.600 0.302 0.000 0.937 192 E CA -0.856 55.655 56.400 0.184 0.000 0.793 192 E CB 1.882 31.594 29.700 0.021 0.000 1.314 192 E HN 0.227 nan 8.360 nan 0.000 0.447 193 L N 2.582 123.855 121.223 0.083 0.000 2.280 193 L HA 0.326 4.655 4.340 -0.019 0.000 0.287 193 L C 0.388 177.185 176.870 -0.122 0.000 1.023 193 L CA 0.134 54.895 54.840 -0.131 0.000 0.819 193 L CB 0.951 42.910 42.059 -0.168 0.000 1.212 193 L HN 0.634 nan 8.230 nan 0.000 0.420 194 I N 0.217 120.673 120.570 -0.189 0.000 3.603 194 I HA 0.206 4.365 4.170 -0.019 0.000 0.297 194 I C 0.058 176.149 176.117 -0.044 0.000 1.269 194 I CA 0.137 61.343 61.300 -0.156 0.000 1.361 194 I CB -0.218 37.649 38.000 -0.221 0.000 1.063 194 I HN 0.422 nan 8.210 nan 0.000 0.448 195 H N 0.888 119.889 119.070 -0.114 0.000 2.676 195 H HA 0.365 4.910 4.556 -0.018 0.000 0.352 195 H C 1.313 176.586 175.328 -0.091 0.000 1.193 195 H CA -0.759 55.234 56.048 -0.092 0.000 1.243 195 H CB 1.818 31.524 29.762 -0.093 0.000 1.751 195 H HN 0.022 nan 8.280 nan 0.000 0.567 196 S N 0.573 116.315 115.700 0.069 0.000 2.442 196 S HA -0.068 4.391 4.470 -0.019 0.000 0.236 196 S C 0.886 175.492 174.600 0.009 0.000 1.007 196 S CA 0.774 58.984 58.200 0.017 0.000 0.965 196 S CB 0.390 63.588 63.200 -0.003 0.000 0.773 196 S HN 0.584 nan 8.310 nan 0.000 0.504 197 R N -0.653 119.855 120.500 0.013 0.000 2.698 197 R HA 0.608 4.936 4.340 -0.019 0.000 0.275 197 R C -0.483 175.791 176.300 -0.044 0.000 1.001 197 R CA -0.238 55.860 56.100 -0.003 0.000 0.896 197 R CB 1.522 31.829 30.300 0.012 0.000 1.218 197 R HN 0.247 nan 8.270 nan 0.000 0.462 198 G N 0.007 108.756 108.800 -0.084 0.000 2.818 198 G HA2 0.633 4.582 3.960 -0.019 0.000 0.286 198 G HA3 0.633 4.582 3.960 -0.019 0.000 0.286 198 G C -1.292 173.641 174.900 0.056 0.000 1.364 198 G CA -0.439 44.551 45.100 -0.182 0.000 0.938 198 G HN 0.653 nan 8.290 nan 0.000 0.490 199 T N -2.148 112.526 114.554 0.201 0.000 2.982 199 T HA 0.689 5.027 4.350 -0.019 0.000 0.321 199 T C -1.235 173.750 174.700 0.474 0.000 1.229 199 T CA -0.750 61.514 62.100 0.273 0.000 1.044 199 T CB 1.441 70.375 68.868 0.109 0.000 1.184 199 T HN 1.512 nan 8.240 nan 0.000 0.477 200 F N 0.573 120.668 119.950 0.241 0.000 2.576 200 F HA 0.915 5.432 4.527 -0.017 0.000 0.313 200 F C -0.559 175.322 175.800 0.135 0.000 1.078 200 F CA -0.734 57.334 58.000 0.113 0.000 0.921 200 F CB 1.949 40.876 39.000 -0.121 0.000 1.232 200 F HN 0.986 nan 8.300 nan 0.000 0.459 201 S N 2.243 118.061 115.700 0.198 0.000 2.570 201 S HA 0.910 5.368 4.470 -0.019 0.000 0.270 201 S C -1.471 173.347 174.600 0.364 0.000 1.149 201 S CA -0.717 57.570 58.200 0.145 0.000 0.837 201 S CB 2.158 65.335 63.200 -0.038 0.000 1.124 201 S HN 1.527 nan 8.310 nan 0.000 0.465 202 F N -1.248 118.737 119.950 0.059 0.000 2.741 202 F HA 0.740 5.257 4.527 -0.016 0.000 0.311 202 F C 0.075 175.925 175.800 0.083 0.000 1.149 202 F CA -0.685 57.359 58.000 0.074 0.000 0.930 202 F CB 0.903 39.955 39.000 0.087 0.000 1.312 202 F HN 0.649 nan 8.300 nan 0.000 0.450 203 V N -1.993 118.009 119.914 0.148 0.000 3.605 203 V HA 0.502 4.610 4.120 -0.019 0.000 0.284 203 V C -0.027 176.117 176.094 0.084 0.000 1.386 203 V CA 0.446 62.759 62.300 0.021 0.000 1.053 203 V CB 0.030 31.885 31.823 0.053 0.000 0.857 203 V HN 0.862 nan 8.190 nan 0.000 0.436 204 K N 0.018 120.594 120.400 0.294 0.000 2.542 204 K HA 0.603 4.912 4.320 -0.019 0.000 0.259 204 K C -0.203 176.671 176.600 0.457 0.000 0.932 204 K CA 0.219 56.665 56.287 0.265 0.000 0.820 204 K CB 1.883 34.408 32.500 0.042 0.000 1.345 204 K HN 0.918 nan 8.250 nan 0.000 0.432 205 G N 1.510 110.526 108.800 0.359 0.000 2.655 205 G HA2 -0.007 3.941 3.960 -0.019 0.000 0.680 205 G HA3 -0.007 3.941 3.960 -0.019 0.000 0.680 205 G C -1.461 173.717 174.900 0.463 0.000 1.302 205 G CA -0.417 44.888 45.100 0.341 0.000 0.872 205 G HN 0.664 nan 8.290 nan 0.000 0.540 206 I N -1.752 119.011 120.570 0.321 0.000 2.418 206 I HA 0.780 4.938 4.170 -0.019 0.000 0.287 206 I C -0.208 175.993 176.117 0.140 0.000 1.008 206 I CA -1.577 59.920 61.300 0.328 0.000 1.104 206 I CB 1.287 39.491 38.000 0.340 0.000 1.264 206 I HN 0.688 nan 8.210 nan 0.000 0.438 207 L N 6.879 128.121 121.223 0.032 0.000 2.309 207 L HA 0.676 5.005 4.340 -0.019 0.000 0.282 207 L C -0.345 176.603 176.870 0.131 0.000 1.036 207 L CA -0.046 54.731 54.840 -0.105 0.000 0.806 207 L CB 1.003 42.733 42.059 -0.548 0.000 1.220 207 L HN 0.598 nan 8.230 nan 0.000 0.429 211 R N 3.727 124.237 120.500 0.016 0.000 2.265 211 R HA 0.862 5.190 4.340 -0.019 0.000 0.319 211 R C -0.297 176.017 176.300 0.024 0.000 1.006 211 R CA -0.537 55.584 56.100 0.035 0.000 0.880 211 R CB 1.829 32.195 30.300 0.110 0.000 1.077 211 R HN 0.743 nan 8.270 nan 0.000 0.454 212 S N 0.587 116.314 115.700 0.045 0.000 2.697 212 S HA 0.592 5.051 4.470 -0.019 0.000 0.289 212 S C -0.449 174.216 174.600 0.108 0.000 1.149 212 S CA -0.765 57.449 58.200 0.023 0.000 0.850 212 S CB 2.362 65.546 63.200 -0.026 0.000 1.151 212 S HN 0.495 nan 8.310 nan 0.000 0.491 213 T N -1.340 113.246 114.554 0.055 0.000 2.742 213 T HA 0.594 4.933 4.350 -0.019 0.000 0.282 213 T C -0.555 174.163 174.700 0.029 0.000 1.025 213 T CA -0.114 62.059 62.100 0.122 0.000 1.020 213 T CB 1.734 70.643 68.868 0.069 0.000 1.317 213 T HN 0.757 nan 8.240 nan 0.000 0.538 214 D N -0.844 119.596 120.400 0.067 0.000 3.165 214 D HA 0.445 5.074 4.640 -0.019 0.000 0.264 214 D C 0.384 176.695 176.300 0.018 0.000 1.363 214 D CA 0.224 54.227 54.000 0.005 0.000 1.166 214 D CB -0.078 40.737 40.800 0.024 0.000 1.291 214 D HN 0.647 nan 8.370 nan 0.000 0.390 215 L N 0.000 121.251 121.223 0.047 0.000 2.949 215 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 215 L CA 0.000 54.860 54.840 0.033 0.000 0.813 215 L CB 0.000 42.076 42.059 0.028 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502