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 1fnt_1_V DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY GTPSTETAAS VFKELCYENK DNLTAGIIVA DATA SEQUENCE GYDDKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AGVERLIFYP DEYEQL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.712 174.700 0.020 0.000 1.109 1 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1 T CB 0.000 68.882 68.868 0.024 0.000 0.612 2 S N 2.138 117.838 115.700 0.001 0.000 2.277 2 S HA 0.579 5.049 4.470 0.000 0.000 0.230 2 S C -0.366 174.210 174.600 -0.040 0.000 0.893 2 S CA -0.501 57.691 58.200 -0.013 0.000 1.044 2 S CB -0.216 62.974 63.200 -0.016 0.000 1.252 2 S HN 1.261 nan 8.310 nan 0.000 0.393 3 I N 0.597 121.142 120.570 -0.042 0.000 3.322 3 I HA 0.903 5.073 4.170 0.000 0.000 0.313 3 I C -0.717 175.354 176.117 -0.078 0.000 1.129 3 I CA -1.337 59.932 61.300 -0.051 0.000 0.963 3 I CB 2.329 40.318 38.000 -0.018 0.000 1.273 3 I HN 0.672 nan 8.210 nan 0.000 0.473 4 M N 1.602 121.154 119.600 -0.079 0.000 3.198 4 M HA 0.754 5.234 4.480 0.000 0.000 0.273 4 M C -2.388 173.864 176.300 -0.081 0.000 0.983 4 M CA -0.616 54.624 55.300 -0.099 0.000 0.801 4 M CB 1.780 34.291 32.600 -0.148 0.000 1.603 4 M HN 1.110 nan 8.290 nan 0.000 0.559 5 A N 1.314 124.089 122.820 -0.074 0.000 2.488 5 A HA 0.754 5.074 4.320 0.000 0.000 0.295 5 A C -1.721 175.846 177.584 -0.028 0.000 1.045 5 A CA -0.618 51.386 52.037 -0.056 0.000 0.703 5 A CB 1.923 20.906 19.000 -0.028 0.000 1.271 5 A HN 0.951 nan 8.150 nan 0.000 0.400 6 V N 1.810 121.694 119.914 -0.049 0.000 2.656 6 V HA 0.733 4.853 4.120 0.000 0.000 0.307 6 V C 0.374 176.447 176.094 -0.034 0.000 1.051 6 V CA -0.309 61.983 62.300 -0.012 0.000 0.893 6 V CB 1.941 33.742 31.823 -0.036 0.000 0.999 6 V HN 1.114 nan 8.190 nan 0.000 0.426 7 T N 1.960 116.563 114.554 0.083 0.000 2.928 7 T HA 0.884 5.234 4.350 0.000 0.000 0.284 7 T C -0.538 174.356 174.700 0.324 0.000 1.008 7 T CA -0.409 61.796 62.100 0.175 0.000 1.057 7 T CB 1.943 70.913 68.868 0.170 0.000 1.018 7 T HN 0.854 nan 8.240 nan 0.000 0.493 8 F N -0.864 119.110 119.950 0.041 0.000 3.523 8 F HA 0.603 5.130 4.527 0.000 0.000 0.328 8 F C 0.788 176.586 175.800 -0.003 0.000 1.181 8 F CA -1.972 56.041 58.000 0.022 0.000 0.901 8 F CB 0.383 39.387 39.000 0.006 0.000 1.586 8 F HN 0.488 nan 8.300 nan 0.000 0.520 9 K N -0.281 119.900 120.400 -0.364 0.000 2.147 9 K HA -0.068 4.252 4.320 0.000 0.000 0.205 9 K C 0.443 176.713 176.600 -0.551 0.000 1.049 9 K CA 2.069 58.099 56.287 -0.428 0.000 0.936 9 K CB -0.258 32.034 32.500 -0.348 0.000 0.722 9 K HN 0.480 nan 8.250 nan 0.000 0.446 10 D N -1.232 118.517 120.400 -1.085 0.000 2.349 10 D HA 0.122 4.762 4.640 0.000 0.000 0.214 10 D C 1.015 177.028 176.300 -0.477 0.000 1.063 10 D CA 0.648 54.242 54.000 -0.676 0.000 0.847 10 D CB 1.295 41.712 40.800 -0.637 0.000 0.933 10 D HN 0.363 nan 8.370 nan 0.000 0.513 11 G N -0.149 108.499 108.800 -0.253 0.000 1.812 11 G HA2 0.077 4.037 3.960 0.000 0.000 0.053 11 G HA3 0.077 4.037 3.960 0.000 0.000 0.053 11 G C -1.162 173.944 174.900 0.345 0.000 0.844 11 G CA 0.041 45.134 45.100 -0.011 0.000 1.151 11 G HN 0.405 nan 8.290 nan 0.000 0.362 12 V N 0.391 120.459 119.914 0.257 0.000 3.108 12 V HA 0.718 4.838 4.120 0.000 0.000 0.287 12 V C -1.770 174.269 176.094 -0.091 0.000 1.436 12 V CA -0.607 61.733 62.300 0.067 0.000 1.001 12 V CB 1.806 33.670 31.823 0.067 0.000 1.141 12 V HN 0.970 nan 8.190 nan 0.000 0.443 13 I N 5.567 126.003 120.570 -0.223 0.000 2.619 13 I HA 0.589 4.759 4.170 0.000 0.000 0.292 13 I C -1.087 174.925 176.117 -0.177 0.000 1.100 13 I CA -0.830 60.337 61.300 -0.222 0.000 1.043 13 I CB 2.027 39.847 38.000 -0.300 0.000 1.239 13 I HN 0.665 nan 8.210 nan 0.000 0.420 14 L N 3.441 124.580 121.223 -0.139 0.000 2.346 14 L HA 1.098 5.438 4.340 0.000 0.000 0.274 14 L C -0.174 176.631 176.870 -0.110 0.000 1.007 14 L CA -0.221 54.559 54.840 -0.100 0.000 0.818 14 L CB 1.739 43.778 42.059 -0.033 0.000 1.284 14 L HN 0.583 nan 8.230 nan 0.000 0.424 15 G N 0.632 109.363 108.800 -0.114 0.000 2.660 15 G HA2 0.916 4.876 3.960 0.000 0.000 0.294 15 G HA3 0.916 4.876 3.960 0.000 0.000 0.294 15 G C -1.696 173.141 174.900 -0.106 0.000 1.369 15 G CA -0.285 44.741 45.100 -0.123 0.000 0.912 15 G HN 1.083 nan 8.290 nan 0.000 0.479 16 A N 0.434 123.197 122.820 -0.094 0.000 2.581 16 A HA 0.784 5.104 4.320 0.000 0.000 0.290 16 A C -0.446 177.086 177.584 -0.087 0.000 1.119 16 A CA -0.098 51.891 52.037 -0.081 0.000 0.670 16 A CB 1.076 20.054 19.000 -0.036 0.000 1.280 16 A HN 0.944 nan 8.150 nan 0.000 0.425 17 D N -0.209 120.144 120.400 -0.079 0.000 2.277 17 D HA 0.434 5.074 4.640 0.000 0.000 0.279 17 D C 1.081 177.358 176.300 -0.037 0.000 1.197 17 D CA 0.790 54.744 54.000 -0.076 0.000 1.037 17 D CB 0.104 40.858 40.800 -0.077 0.000 1.128 17 D HN 0.825 nan 8.370 nan 0.000 0.531 18 S N -3.287 112.398 115.700 -0.025 0.000 2.651 18 S HA 0.099 4.569 4.470 0.000 0.000 0.259 18 S C 0.752 175.346 174.600 -0.010 0.000 1.073 18 S CA -0.577 57.618 58.200 -0.008 0.000 1.090 18 S CB -0.028 63.174 63.200 0.003 0.000 1.042 18 S HN 0.485 nan 8.310 nan 0.000 0.581 19 R N 3.065 123.555 120.500 -0.016 0.000 2.370 19 R HA 0.315 4.655 4.340 0.000 0.000 0.309 19 R C -0.859 175.429 176.300 -0.020 0.000 1.059 19 R CA 0.913 56.999 56.100 -0.023 0.000 0.981 19 R CB 0.180 30.466 30.300 -0.023 0.000 0.972 19 R HN 0.446 nan 8.270 nan 0.000 0.437 20 T N 0.741 115.277 114.554 -0.030 0.000 2.847 20 T HA 0.259 4.609 4.350 0.000 0.000 0.291 20 T C -0.202 174.479 174.700 -0.032 0.000 0.998 20 T CA -0.861 61.228 62.100 -0.018 0.000 0.967 20 T CB 1.631 70.494 68.868 -0.009 0.000 0.954 20 T HN 0.553 nan 8.240 nan 0.000 0.441 21 T N 0.106 114.653 114.554 -0.011 0.000 2.779 21 T HA 0.598 4.948 4.350 0.000 0.000 0.280 21 T C 0.180 174.905 174.700 0.042 0.000 0.987 21 T CA -0.647 61.452 62.100 -0.002 0.000 0.966 21 T CB 1.058 69.929 68.868 0.005 0.000 0.933 21 T HN 0.857 nan 8.240 nan 0.000 0.442 22 T N 1.517 116.123 114.554 0.087 0.000 2.832 22 T HA 0.630 4.980 4.350 0.000 0.000 0.313 22 T C 1.136 175.913 174.700 0.127 0.000 1.035 22 T CA 0.133 62.299 62.100 0.111 0.000 0.950 22 T CB 0.018 68.974 68.868 0.147 0.000 0.984 22 T HN 1.781 nan 8.240 nan 0.000 0.486 23 G N 3.089 111.940 108.800 0.084 0.000 2.528 23 G HA2 -0.043 3.917 3.960 0.000 0.000 0.262 23 G HA3 -0.043 3.917 3.960 0.000 0.000 0.262 23 G C 0.798 175.752 174.900 0.090 0.000 1.200 23 G CA -0.090 45.057 45.100 0.079 0.000 0.951 23 G HN 1.744 nan 8.290 nan 0.000 0.566 24 A N -0.581 122.299 122.820 0.100 0.000 2.327 24 A HA 0.583 4.903 4.320 0.000 0.000 0.228 24 A C 0.360 178.031 177.584 0.146 0.000 1.275 24 A CA 1.283 53.377 52.037 0.096 0.000 0.875 24 A CB -0.301 18.746 19.000 0.077 0.000 0.925 24 A HN 1.625 nan 8.150 nan 0.000 0.493 25 Y N -0.583 119.726 120.300 0.016 0.000 2.446 25 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 25 Y C -0.406 175.503 175.900 0.017 0.000 1.055 25 Y CA -1.520 56.589 58.100 0.015 0.000 1.101 25 Y CB 1.022 39.490 38.460 0.013 0.000 1.221 25 Y HN 0.086 nan 8.280 nan 0.000 0.460 26 I N 6.620 126.639 120.570 -0.918 0.000 2.281 26 I HA 0.240 4.410 4.170 0.000 0.000 0.293 26 I C 0.936 176.526 176.117 -0.879 0.000 1.085 26 I CA 0.046 60.927 61.300 -0.698 0.000 1.257 26 I CB 0.908 38.646 38.000 -0.438 0.000 1.430 26 I HN 0.921 nan 8.210 nan 0.000 0.489 27 A N 5.886 128.498 122.820 -0.347 0.000 1.858 27 A HA -0.133 4.187 4.320 0.000 0.000 0.216 27 A C 1.151 178.697 177.584 -0.065 0.000 1.190 27 A CA 1.366 53.357 52.037 -0.077 0.000 0.617 27 A CB -0.065 18.957 19.000 0.035 0.000 0.827 27 A HN 0.780 nan 8.150 nan 0.000 0.443 28 N N -0.739 117.918 118.700 -0.072 0.000 2.621 28 N HA 0.087 4.827 4.740 0.000 0.000 0.271 28 N C -0.065 175.417 175.510 -0.046 0.000 1.181 28 N CA -0.324 52.704 53.050 -0.037 0.000 0.805 28 N CB 0.869 39.354 38.487 -0.003 0.000 1.351 28 N HN 0.449 nan 8.380 nan 0.000 0.539 29 R N 1.282 121.748 120.500 -0.057 0.000 2.346 29 R HA 0.082 4.422 4.340 0.000 0.000 0.208 29 R C -0.066 176.230 176.300 -0.007 0.000 1.052 29 R CA 0.308 56.383 56.100 -0.041 0.000 1.116 29 R CB -0.482 29.790 30.300 -0.046 0.000 1.003 29 R HN 0.142 nan 8.270 nan 0.000 0.482 30 V N -2.060 117.854 119.914 0.000 0.000 2.546 30 V HA 0.306 4.426 4.120 0.000 0.000 0.260 30 V C -0.573 175.531 176.094 0.017 0.000 0.933 30 V CA -0.856 61.453 62.300 0.016 0.000 0.994 30 V CB 0.840 32.679 31.823 0.027 0.000 1.160 30 V HN 0.053 nan 8.190 nan 0.000 0.523 31 T N 1.287 115.849 114.554 0.012 0.000 2.845 31 T HA 0.300 4.650 4.350 0.000 0.000 0.288 31 T C 0.058 174.774 174.700 0.027 0.000 0.980 31 T CA 0.064 62.175 62.100 0.017 0.000 1.071 31 T CB 1.685 70.560 68.868 0.011 0.000 0.941 31 T HN 0.628 nan 8.240 nan 0.000 0.487 32 D N 2.616 123.038 120.400 0.038 0.000 2.896 32 D HA 0.081 4.721 4.640 0.000 0.000 0.240 32 D C 1.076 177.414 176.300 0.065 0.000 1.193 32 D CA -0.272 53.764 54.000 0.059 0.000 0.983 32 D CB 0.206 41.047 40.800 0.068 0.000 1.074 32 D HN 0.402 nan 8.370 nan 0.000 0.496 33 K N 0.323 120.755 120.400 0.053 0.000 2.360 33 K HA -0.055 4.265 4.320 0.000 0.000 0.201 33 K C 0.912 177.564 176.600 0.088 0.000 1.046 33 K CA 0.484 56.804 56.287 0.054 0.000 0.940 33 K CB 0.375 32.894 32.500 0.033 0.000 0.748 33 K HN 0.410 nan 8.250 nan 0.000 0.465 34 L N 1.995 123.297 121.223 0.132 0.000 2.276 34 L HA 0.163 4.503 4.340 0.000 0.000 0.286 34 L C -0.028 177.004 176.870 0.271 0.000 1.061 34 L CA -0.185 54.794 54.840 0.232 0.000 0.807 34 L CB 1.294 43.513 42.059 0.266 0.000 1.177 34 L HN -0.097 nan 8.230 nan 0.000 0.429 35 T N 2.760 117.438 114.554 0.207 0.000 2.876 35 T HA 0.374 4.724 4.350 0.000 0.000 0.289 35 T C -0.433 173.997 174.700 -0.451 0.000 1.014 35 T CA -0.695 61.357 62.100 -0.080 0.000 0.986 35 T CB 2.304 71.147 68.868 -0.042 0.000 1.021 35 T HN 0.453 nan 8.240 nan 0.000 0.458 36 R N 2.330 122.187 120.500 -1.072 0.000 2.265 36 R HA 0.506 4.846 4.340 0.000 0.000 0.319 36 R C 0.601 176.556 176.300 -0.575 0.000 1.006 36 R CA -0.335 54.857 56.100 -1.513 0.000 0.880 36 R CB 0.771 29.929 30.300 -1.904 0.000 1.077 36 R HN 0.594 nan 8.270 nan 0.000 0.454 37 V N 0.602 120.323 119.914 -0.323 0.000 2.908 37 V HA 0.306 4.426 4.120 0.000 0.000 0.240 37 V C 0.305 176.431 176.094 0.054 0.000 1.117 37 V CA 0.274 62.541 62.300 -0.054 0.000 1.133 37 V CB -0.307 31.570 31.823 0.090 0.000 0.857 37 V HN 0.724 nan 8.190 nan 0.000 0.478 38 H N -0.359 118.676 119.070 -0.057 0.000 2.949 38 H HA 0.469 5.025 4.556 0.000 0.000 0.356 38 H C 0.483 175.878 175.328 0.112 0.000 1.212 38 H CA -0.488 55.575 56.048 0.024 0.000 1.136 38 H CB 1.843 31.636 29.762 0.052 0.000 1.869 38 H HN -0.030 nan 8.280 nan 0.000 0.556 39 D N 0.507 120.807 120.400 -0.168 0.000 2.133 39 D HA -0.125 4.515 4.640 0.000 0.000 0.195 39 D C 0.351 176.778 176.300 0.211 0.000 0.997 39 D CA 1.237 55.242 54.000 0.008 0.000 0.840 39 D CB 0.439 41.141 40.800 -0.163 0.000 0.947 39 D HN 0.248 nan 8.370 nan 0.000 0.452 40 K N 0.166 120.667 120.400 0.167 0.000 2.514 40 K HA 0.248 4.568 4.320 0.000 0.000 0.207 40 K C -0.053 176.737 176.600 0.316 0.000 1.035 40 K CA -0.197 56.235 56.287 0.242 0.000 1.113 40 K CB 1.627 34.241 32.500 0.190 0.000 0.846 40 K HN 0.128 nan 8.250 nan 0.000 0.491 41 I N 0.286 121.107 120.570 0.418 0.000 2.500 41 I HA 0.313 4.483 4.170 0.000 0.000 0.286 41 I C -0.896 175.480 176.117 0.432 0.000 1.063 41 I CA -0.575 60.947 61.300 0.370 0.000 1.062 41 I CB 0.966 39.120 38.000 0.257 0.000 1.223 41 I HN -0.051 nan 8.210 nan 0.000 0.435 42 W N 5.583 126.929 121.300 0.078 0.000 3.205 42 W HA 0.739 5.399 4.660 0.000 0.000 0.336 42 W C -0.251 176.294 176.519 0.043 0.000 1.171 42 W CA -0.400 56.986 57.345 0.070 0.000 1.035 42 W CB 1.387 30.879 29.460 0.054 0.000 1.500 42 W HN 0.704 nan 8.180 nan 0.000 0.602 43 C N -0.071 119.404 119.300 0.292 0.000 3.307 43 C HA 0.778 5.238 4.460 0.000 0.000 0.333 43 C C -0.745 174.351 174.990 0.178 0.000 1.291 43 C CA -1.374 57.749 59.018 0.175 0.000 1.273 43 C CB 0.318 28.138 27.740 0.132 0.000 1.580 43 C HN 0.929 nan 8.230 nan 0.000 0.481 44 C N 1.798 121.173 119.300 0.125 0.000 2.319 44 C HA 0.824 5.284 4.460 0.000 0.000 0.323 44 C C 0.110 175.155 174.990 0.092 0.000 1.277 44 C CA -0.665 58.413 59.018 0.101 0.000 1.517 44 C CB -0.155 27.622 27.740 0.061 0.000 2.206 44 C HN 1.054 nan 8.230 nan 0.000 0.486 45 R N 2.201 122.754 120.500 0.088 0.000 2.340 45 R HA 0.601 4.941 4.340 0.000 0.000 0.300 45 R C 0.233 176.565 176.300 0.054 0.000 1.069 45 R CA 0.199 56.347 56.100 0.080 0.000 0.984 45 R CB 1.044 31.385 30.300 0.067 0.000 1.003 45 R HN 0.852 nan 8.270 nan 0.000 0.459 46 S N 1.268 117.000 115.700 0.054 0.000 2.599 46 S HA 0.736 5.206 4.470 0.000 0.000 0.294 46 S C 0.493 175.115 174.600 0.036 0.000 1.094 46 S CA 0.314 58.537 58.200 0.038 0.000 0.931 46 S CB 1.619 64.841 63.200 0.035 0.000 1.093 46 S HN 0.921 nan 8.310 nan 0.000 0.488 47 G N 2.312 111.129 108.800 0.028 0.000 2.536 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 47 G C 0.372 175.285 174.900 0.021 0.000 1.152 47 G CA 0.148 45.263 45.100 0.025 0.000 0.970 47 G HN 1.782 nan 8.290 nan 0.000 0.549 48 S N 1.333 117.044 115.700 0.018 0.000 2.560 48 S HA 0.515 4.985 4.470 0.000 0.000 0.284 48 S C 1.523 176.130 174.600 0.011 0.000 1.327 48 S CA 0.683 58.891 58.200 0.012 0.000 1.055 48 S CB 0.864 64.068 63.200 0.007 0.000 0.868 48 S HN 1.972 nan 8.310 nan 0.000 0.506 49 A N 5.764 128.590 122.820 0.010 0.000 1.858 49 A HA 0.326 4.646 4.320 0.000 0.000 0.215 49 A C 2.428 180.012 177.584 -0.001 0.000 1.320 49 A CA 1.208 53.249 52.037 0.008 0.000 0.601 49 A CB -1.740 17.267 19.000 0.011 0.000 0.976 49 A HN 1.446 nan 8.150 nan 0.000 0.470 50 A N -0.076 122.742 122.820 -0.003 0.000 1.954 50 A HA -0.343 3.977 4.320 0.000 0.000 0.222 50 A C 1.733 179.304 177.584 -0.023 0.000 1.199 50 A CA 2.659 54.688 52.037 -0.012 0.000 0.657 50 A CB -1.105 17.888 19.000 -0.011 0.000 0.823 50 A HN 0.577 nan 8.150 nan 0.000 0.463 51 D N -0.797 119.591 120.400 -0.020 0.000 2.081 51 D HA -0.126 4.514 4.640 0.000 0.000 0.194 51 D C 2.474 178.750 176.300 -0.039 0.000 0.986 51 D CA 2.668 56.650 54.000 -0.030 0.000 0.837 51 D CB -1.099 39.689 40.800 -0.020 0.000 0.985 51 D HN 0.625 nan 8.370 nan 0.000 0.448 52 T N -0.493 114.049 114.554 -0.021 0.000 2.653 52 T HA -0.287 4.063 4.350 0.000 0.000 0.268 52 T C 1.913 176.592 174.700 -0.034 0.000 1.035 52 T CA 1.740 63.830 62.100 -0.016 0.000 1.154 52 T CB -0.632 68.246 68.868 0.018 0.000 0.862 52 T HN 0.190 nan 8.240 nan 0.000 0.441 53 Q N 1.170 120.954 119.800 -0.027 0.000 2.045 53 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 53 Q C 2.900 178.863 176.000 -0.062 0.000 0.991 53 Q CA 1.871 57.653 55.803 -0.035 0.000 0.851 53 Q CB -0.588 28.134 28.738 -0.026 0.000 0.911 53 Q HN 0.777 nan 8.270 nan 0.000 0.418 54 A N 0.710 123.488 122.820 -0.071 0.000 1.930 54 A HA -0.148 4.172 4.320 0.000 0.000 0.217 54 A C 2.022 179.523 177.584 -0.138 0.000 1.175 54 A CA 0.904 52.884 52.037 -0.095 0.000 0.627 54 A CB -0.611 18.338 19.000 -0.085 0.000 0.815 54 A HN 0.304 nan 8.150 nan 0.000 0.443 55 I N -0.143 120.333 120.570 -0.157 0.000 2.091 55 I HA -0.367 3.803 4.170 0.000 0.000 0.239 55 I C 3.049 178.979 176.117 -0.311 0.000 1.061 55 I CA 1.283 62.435 61.300 -0.247 0.000 1.317 55 I CB -0.652 37.178 38.000 -0.283 0.000 1.031 55 I HN 0.390 nan 8.210 nan 0.000 0.401 56 A N 0.963 123.631 122.820 -0.253 0.000 1.870 56 A HA -0.353 3.967 4.320 0.000 0.000 0.219 56 A C 1.930 179.431 177.584 -0.138 0.000 1.224 56 A CA 2.681 54.610 52.037 -0.180 0.000 0.650 56 A CB -1.083 17.876 19.000 -0.070 0.000 0.836 56 A HN 0.436 nan 8.150 nan 0.000 0.454 57 D N -0.120 120.211 120.400 -0.116 0.000 2.154 57 D HA -0.212 4.428 4.640 0.000 0.000 0.190 57 D C 1.781 178.014 176.300 -0.111 0.000 1.003 57 D CA 1.760 55.704 54.000 -0.094 0.000 0.849 57 D CB -0.481 40.261 40.800 -0.095 0.000 0.942 57 D HN 0.581 nan 8.370 nan 0.000 0.446 58 I N 0.198 120.653 120.570 -0.192 0.000 2.142 58 I HA -0.246 3.924 4.170 0.000 0.000 0.240 58 I C 2.424 178.396 176.117 -0.242 0.000 1.078 58 I CA 0.716 61.836 61.300 -0.299 0.000 1.343 58 I CB -0.373 37.424 38.000 -0.338 0.000 1.046 58 I HN -0.062 nan 8.210 nan 0.000 0.405 59 V N 0.524 120.325 119.914 -0.188 0.000 2.255 59 V HA -0.363 3.757 4.120 0.000 0.000 0.247 59 V C 2.514 178.646 176.094 0.062 0.000 1.051 59 V CA 2.223 64.495 62.300 -0.045 0.000 1.018 59 V CB -0.934 30.828 31.823 -0.101 0.000 0.641 59 V HN 0.515 nan 8.190 nan 0.000 0.445 60 Q N -0.940 118.878 119.800 0.030 0.000 2.133 60 Q HA -0.318 4.022 4.340 0.000 0.000 0.208 60 Q C 2.218 178.264 176.000 0.076 0.000 0.991 60 Q CA 2.719 58.548 55.803 0.043 0.000 0.867 60 Q CB -0.367 28.375 28.738 0.007 0.000 0.911 60 Q HN 0.804 nan 8.270 nan 0.000 0.417 61 Y N 0.161 120.414 120.300 -0.079 0.000 2.114 61 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 61 Y C 2.158 178.063 175.900 0.008 0.000 1.143 61 Y CA 2.226 60.284 58.100 -0.071 0.000 1.135 61 Y CB -0.663 37.708 38.460 -0.149 0.000 0.980 61 Y HN 0.273 nan 8.280 nan 0.000 0.499 62 H N 0.467 119.715 119.070 0.297 0.000 2.319 62 H HA -0.201 4.355 4.556 0.000 0.000 0.297 62 H C 2.341 177.661 175.328 -0.013 0.000 1.097 62 H CA 2.193 58.324 56.048 0.139 0.000 1.285 62 H CB -0.729 29.136 29.762 0.172 0.000 1.368 62 H HN 0.414 nan 8.280 nan 0.000 0.495 63 L N 0.290 121.579 121.223 0.109 0.000 1.988 63 L HA -0.131 4.209 4.340 0.000 0.000 0.207 63 L C 2.516 179.312 176.870 -0.123 0.000 1.071 63 L CA 1.659 56.458 54.840 -0.069 0.000 0.744 63 L CB -0.649 41.313 42.059 -0.162 0.000 0.893 63 L HN 0.296 nan 8.230 nan 0.000 0.433 64 E N 0.813 120.956 120.200 -0.094 0.000 2.331 64 E HA -0.265 4.085 4.350 0.000 0.000 0.199 64 E C 2.051 178.591 176.600 -0.100 0.000 1.008 64 E CA 1.276 57.644 56.400 -0.053 0.000 0.843 64 E CB 0.028 29.718 29.700 -0.017 0.000 0.761 64 E HN 0.418 nan 8.360 nan 0.000 0.507 65 L N -0.289 120.837 121.223 -0.161 0.000 2.357 65 L HA 0.041 4.381 4.340 0.000 0.000 0.211 65 L C 2.096 178.847 176.870 -0.199 0.000 1.075 65 L CA 0.783 55.489 54.840 -0.223 0.000 0.830 65 L CB -0.578 41.265 42.059 -0.361 0.000 0.996 65 L HN 0.111 nan 8.230 nan 0.000 0.467 66 Y N 0.995 121.124 120.300 -0.286 0.000 2.049 66 Y HA -0.325 4.225 4.550 0.000 0.000 0.277 66 Y C 2.733 178.430 175.900 -0.338 0.000 1.143 66 Y CA 2.981 60.855 58.100 -0.376 0.000 1.115 66 Y CB -1.007 37.332 38.460 -0.201 0.000 0.975 66 Y HN 0.438 nan 8.280 nan 0.000 0.487 67 T N -1.343 113.339 114.554 0.215 0.000 2.620 67 T HA -0.325 4.025 4.350 0.000 0.000 0.267 67 T C 2.020 176.732 174.700 0.020 0.000 1.044 67 T CA 2.484 64.690 62.100 0.177 0.000 1.161 67 T CB -1.592 67.369 68.868 0.154 0.000 0.862 67 T HN 0.541 nan 8.240 nan 0.000 0.438 68 S N 1.851 117.521 115.700 -0.050 0.000 2.559 68 S HA -0.189 4.281 4.470 0.000 0.000 0.250 68 S C 1.741 176.279 174.600 -0.103 0.000 0.977 68 S CA 1.286 59.445 58.200 -0.068 0.000 0.958 68 S CB -0.711 62.438 63.200 -0.085 0.000 0.751 68 S HN 0.980 nan 8.310 nan 0.000 0.534 69 Q N -1.926 117.766 119.800 -0.179 0.000 2.353 69 Q HA 0.192 4.532 4.340 0.000 0.000 0.226 69 Q C 0.185 176.237 176.000 0.086 0.000 0.741 69 Q CA -0.289 55.440 55.803 -0.123 0.000 0.934 69 Q CB 0.029 28.607 28.738 -0.267 0.000 1.292 69 Q HN 0.541 nan 8.270 nan 0.000 0.481 70 Y N 1.946 122.086 120.300 -0.267 0.000 2.658 70 Y HA 0.580 5.130 4.550 0.000 0.000 0.276 70 Y C 1.170 177.054 175.900 -0.026 0.000 1.167 70 Y CA -0.211 57.694 58.100 -0.324 0.000 1.230 70 Y CB 0.330 38.222 38.460 -0.946 0.000 1.144 70 Y HN 0.382 nan 8.280 nan 0.000 0.529 71 G N 0.739 109.646 108.800 0.179 0.000 2.645 71 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 71 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 71 G C 0.083 175.163 174.900 0.300 0.000 1.331 71 G CA -0.308 44.915 45.100 0.204 0.000 0.890 71 G HN 0.557 nan 8.290 nan 0.000 0.572 72 T N 0.770 115.463 114.554 0.231 0.000 2.832 72 T HA 0.628 4.978 4.350 0.000 0.000 0.296 72 T C -1.441 173.348 174.700 0.149 0.000 0.968 72 T CA -0.182 62.048 62.100 0.217 0.000 1.107 72 T CB 1.682 70.660 68.868 0.183 0.000 0.916 72 T HN 0.763 nan 8.240 nan 0.000 0.517 73 P HA 0.306 nan 4.420 nan 0.000 0.281 73 P C 0.128 177.354 177.300 -0.123 0.000 1.249 73 P CA -0.568 62.352 63.100 -0.300 0.000 0.810 73 P CB 1.524 32.732 31.700 -0.821 0.000 1.008 74 S N 0.439 116.079 115.700 -0.099 0.000 2.632 74 S HA 0.097 4.567 4.470 0.000 0.000 0.254 74 S C 1.284 175.884 174.600 -0.000 0.000 1.291 74 S CA 0.410 58.597 58.200 -0.021 0.000 0.974 74 S CB -0.372 62.830 63.200 0.003 0.000 1.016 74 S HN 0.525 nan 8.310 nan 0.000 0.579 75 T N 0.786 115.388 114.554 0.080 0.000 3.031 75 T HA 0.103 4.453 4.350 0.000 0.000 0.254 75 T C 1.692 176.477 174.700 0.142 0.000 1.060 75 T CA 0.819 63.022 62.100 0.172 0.000 1.135 75 T CB -0.239 68.792 68.868 0.272 0.000 0.896 75 T HN 0.726 nan 8.240 nan 0.000 0.472 76 E N 0.970 121.219 120.200 0.081 0.000 2.112 76 E HA -0.098 4.252 4.350 0.000 0.000 0.190 76 E C 1.801 178.275 176.600 -0.209 0.000 0.979 76 E CA 0.961 57.237 56.400 -0.207 0.000 0.814 76 E CB 0.031 29.719 29.700 -0.020 0.000 0.762 76 E HN 0.297 nan 8.360 nan 0.000 0.460 77 T N 0.452 114.940 114.554 -0.110 0.000 2.849 77 T HA -0.114 4.236 4.350 0.000 0.000 0.270 77 T C 1.658 176.279 174.700 -0.132 0.000 1.066 77 T CA 1.087 63.116 62.100 -0.118 0.000 1.130 77 T CB -0.085 68.685 68.868 -0.163 0.000 0.864 77 T HN 0.288 nan 8.240 nan 0.000 0.481 78 A N 1.042 123.781 122.820 -0.135 0.000 1.903 78 A HA 0.480 4.800 4.320 0.000 0.000 0.213 78 A C 2.620 180.138 177.584 -0.109 0.000 1.185 78 A CA 1.180 53.164 52.037 -0.089 0.000 0.628 78 A CB -0.965 17.991 19.000 -0.073 0.000 0.830 78 A HN 0.453 nan 8.150 nan 0.000 0.446 79 A N -0.535 122.119 122.820 -0.277 0.000 1.865 79 A HA -0.160 4.160 4.320 0.000 0.000 0.217 79 A C 2.437 179.931 177.584 -0.150 0.000 1.191 79 A CA 2.208 54.032 52.037 -0.355 0.000 0.623 79 A CB -1.210 17.364 19.000 -0.710 0.000 0.826 79 A HN 0.443 nan 8.150 nan 0.000 0.444 80 S N -0.785 114.818 115.700 -0.163 0.000 2.407 80 S HA -0.165 4.305 4.470 0.000 0.000 0.235 80 S C 1.844 176.465 174.600 0.035 0.000 1.036 80 S CA 1.556 59.712 58.200 -0.073 0.000 1.013 80 S CB -0.542 62.610 63.200 -0.079 0.000 0.820 80 S HN 0.354 nan 8.310 nan 0.000 0.476 81 V N 0.412 120.384 119.914 0.096 0.000 2.407 81 V HA -0.143 3.977 4.120 0.000 0.000 0.248 81 V C 1.793 178.048 176.094 0.269 0.000 1.055 81 V CA 1.697 64.110 62.300 0.188 0.000 1.049 81 V CB -0.804 31.160 31.823 0.235 0.000 0.662 81 V HN 0.542 nan 8.190 nan 0.000 0.455 82 F N 0.336 120.290 119.950 0.006 0.000 2.234 82 F HA -0.082 4.445 4.527 -0.000 0.000 0.296 82 F C 2.498 178.309 175.800 0.020 0.000 1.089 82 F CA 1.475 59.485 58.000 0.018 0.000 1.343 82 F CB -0.167 38.839 39.000 0.010 0.000 1.040 82 F HN 0.031 nan 8.300 nan 0.000 0.498 83 K N 0.886 121.398 120.400 0.187 0.000 2.015 83 K HA -0.296 4.024 4.320 0.000 0.000 0.216 83 K C 1.885 178.548 176.600 0.104 0.000 1.052 83 K CA 2.178 58.515 56.287 0.084 0.000 0.937 83 K CB -0.210 32.280 32.500 -0.017 0.000 0.719 83 K HN 0.041 nan 8.250 nan 0.000 0.446 84 E N 0.924 121.179 120.200 0.093 0.000 2.021 84 E HA -0.177 4.173 4.350 0.000 0.000 0.200 84 E C 2.034 178.705 176.600 0.118 0.000 1.015 84 E CA 1.801 58.265 56.400 0.106 0.000 0.824 84 E CB -0.433 29.318 29.700 0.084 0.000 0.762 84 E HN 0.351 nan 8.360 nan 0.000 0.454 85 L N -0.309 120.960 121.223 0.077 0.000 1.997 85 L HA -0.320 4.020 4.340 0.000 0.000 0.216 85 L C 2.714 179.609 176.870 0.041 0.000 1.074 85 L CA 1.533 56.388 54.840 0.026 0.000 0.763 85 L CB -0.911 41.110 42.059 -0.063 0.000 0.890 85 L HN 0.308 nan 8.230 nan 0.000 0.434 86 C N -1.240 118.105 119.300 0.075 0.000 2.413 86 C HA -0.250 4.210 4.460 0.000 0.000 0.277 86 C C 2.773 177.843 174.990 0.132 0.000 1.228 86 C CA 0.794 59.870 59.018 0.098 0.000 1.731 86 C CB -0.703 27.122 27.740 0.140 0.000 2.042 86 C HN 0.484 nan 8.230 nan 0.000 0.468 87 Y N 1.543 121.855 120.300 0.020 0.000 2.034 87 Y HA -0.194 4.356 4.550 -0.000 0.000 0.269 87 Y C 2.369 178.274 175.900 0.007 0.000 1.125 87 Y CA 2.349 60.458 58.100 0.015 0.000 1.097 87 Y CB -0.987 37.481 38.460 0.014 0.000 0.978 87 Y HN 0.264 nan 8.280 nan 0.000 0.480 88 E N 0.304 120.545 120.200 0.069 0.000 2.200 88 E HA -0.273 4.077 4.350 0.000 0.000 0.211 88 E C 1.109 177.653 176.600 -0.094 0.000 1.048 88 E CA 2.126 58.505 56.400 -0.036 0.000 0.851 88 E CB -0.382 29.340 29.700 0.036 0.000 0.747 88 E HN 0.575 nan 8.360 nan 0.000 0.462 89 N N -0.129 118.535 118.700 -0.059 0.000 2.238 89 N HA 0.016 4.756 4.740 0.000 0.000 0.222 89 N C 0.643 176.115 175.510 -0.064 0.000 1.133 89 N CA 0.225 53.239 53.050 -0.060 0.000 0.854 89 N CB 0.463 38.927 38.487 -0.038 0.000 1.041 89 N HN 0.252 nan 8.380 nan 0.000 0.510 90 K N 0.958 121.302 120.400 -0.092 0.000 2.318 90 K HA -0.222 4.098 4.320 0.000 0.000 0.204 90 K C 0.333 176.902 176.600 -0.052 0.000 1.044 90 K CA 2.015 58.261 56.287 -0.067 0.000 0.932 90 K CB -0.261 32.176 32.500 -0.105 0.000 0.734 90 K HN 0.091 nan 8.250 nan 0.000 0.473 91 D N 0.548 120.910 120.400 -0.062 0.000 2.277 91 D HA -0.060 4.580 4.640 0.000 0.000 0.208 91 D C 0.646 176.926 176.300 -0.034 0.000 0.962 91 D CA 0.862 54.834 54.000 -0.047 0.000 0.865 91 D CB 0.022 40.791 40.800 -0.052 0.000 0.939 91 D HN 0.400 nan 8.370 nan 0.000 0.510 92 N N 0.166 118.846 118.700 -0.033 0.000 2.291 92 N HA 0.187 4.927 4.740 0.000 0.000 0.244 92 N C -0.619 174.877 175.510 -0.023 0.000 1.216 92 N CA 0.003 53.037 53.050 -0.027 0.000 0.879 92 N CB 1.666 40.135 38.487 -0.029 0.000 1.167 92 N HN 0.119 nan 8.380 nan 0.000 0.515 93 L N 0.587 121.798 121.223 -0.019 0.000 2.422 93 L HA 0.472 4.812 4.340 0.000 0.000 0.264 93 L C -0.688 176.181 176.870 -0.001 0.000 0.984 93 L CA -0.496 54.337 54.840 -0.012 0.000 0.819 93 L CB 2.463 44.515 42.059 -0.011 0.000 1.330 93 L HN -0.133 nan 8.230 nan 0.000 0.410 94 T N 1.714 116.271 114.554 0.003 0.000 2.963 94 T HA 0.713 5.063 4.350 0.000 0.000 0.328 94 T C -0.559 174.153 174.700 0.020 0.000 1.048 94 T CA -0.537 61.569 62.100 0.011 0.000 1.033 94 T CB 1.437 70.311 68.868 0.008 0.000 1.010 94 T HN 0.655 nan 8.240 nan 0.000 0.469 95 A N 1.404 124.243 122.820 0.032 0.000 2.465 95 A HA 0.771 5.091 4.320 0.000 0.000 0.292 95 A C 0.861 178.482 177.584 0.062 0.000 1.041 95 A CA -0.643 51.422 52.037 0.047 0.000 0.718 95 A CB 1.237 20.268 19.000 0.052 0.000 1.266 95 A HN 0.769 nan 8.150 nan 0.000 0.403 96 G N 1.433 110.269 108.800 0.060 0.000 2.595 96 G HA2 0.370 4.330 3.960 0.000 0.000 0.213 96 G HA3 0.370 4.330 3.960 0.000 0.000 0.213 96 G C 0.779 175.725 174.900 0.076 0.000 1.141 96 G CA 0.545 45.680 45.100 0.058 0.000 0.806 96 G HN 1.610 nan 8.290 nan 0.000 0.530 97 I N 0.971 121.599 120.570 0.097 0.000 2.760 97 I HA -0.251 3.919 4.170 0.000 0.000 0.143 97 I C -0.453 175.725 176.117 0.100 0.000 0.888 97 I CA -0.186 61.194 61.300 0.133 0.000 2.757 97 I CB -0.020 38.123 38.000 0.238 0.000 0.578 97 I HN 0.105 nan 8.210 nan 0.000 0.352 98 I N 7.531 128.142 120.570 0.068 0.000 2.404 98 I HA 0.451 4.621 4.170 0.000 0.000 0.293 98 I C -0.317 175.803 176.117 0.005 0.000 0.992 98 I CA -0.939 60.380 61.300 0.032 0.000 1.149 98 I CB 1.563 39.571 38.000 0.012 0.000 1.315 98 I HN 0.318 nan 8.210 nan 0.000 0.446 99 V N 5.052 124.951 119.914 -0.025 0.000 2.667 99 V HA 0.874 4.994 4.120 0.000 0.000 0.308 99 V C -0.115 176.007 176.094 0.048 0.000 1.048 99 V CA -0.487 61.773 62.300 -0.067 0.000 0.928 99 V CB 1.769 33.423 31.823 -0.281 0.000 1.004 99 V HN 0.853 nan 8.190 nan 0.000 0.444 100 A N 2.257 125.120 122.820 0.071 0.000 2.547 100 A HA 0.980 5.300 4.320 0.000 0.000 0.297 100 A C -0.375 177.296 177.584 0.145 0.000 1.056 100 A CA 0.033 52.126 52.037 0.093 0.000 0.688 100 A CB 2.058 21.094 19.000 0.059 0.000 1.282 100 A HN 1.472 nan 8.150 nan 0.000 0.400 101 G N -0.513 108.377 108.800 0.151 0.000 2.646 101 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 101 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 101 G C -1.979 173.055 174.900 0.224 0.000 1.445 101 G CA -0.401 44.818 45.100 0.197 0.000 0.814 101 G HN 1.669 nan 8.290 nan 0.000 0.495 102 Y N 0.717 121.070 120.300 0.087 0.000 2.512 102 Y HA 0.710 5.260 4.550 0.000 0.000 0.348 102 Y C -1.606 174.336 175.900 0.070 0.000 0.990 102 Y CA -1.063 57.078 58.100 0.068 0.000 1.033 102 Y CB 2.842 41.339 38.460 0.060 0.000 1.259 102 Y HN 0.681 nan 8.280 nan 0.000 0.461 103 D N 3.206 123.198 120.400 -0.680 0.000 2.964 103 D HA 0.198 4.838 4.640 0.000 0.000 0.234 103 D C -0.007 175.729 176.300 -0.940 0.000 1.223 103 D CA -0.514 53.095 54.000 -0.652 0.000 0.889 103 D CB 1.467 42.125 40.800 -0.237 0.000 1.609 103 D HN 0.646 nan 8.370 nan 0.000 0.523 104 D N 3.644 123.577 120.400 -0.780 0.000 2.157 104 D HA -0.296 4.344 4.640 0.000 0.000 0.191 104 D C 1.512 177.708 176.300 -0.174 0.000 1.004 104 D CA 1.279 55.049 54.000 -0.382 0.000 0.854 104 D CB -0.091 40.633 40.800 -0.127 0.000 0.936 104 D HN 0.585 nan 8.370 nan 0.000 0.446 105 K N 1.545 121.860 120.400 -0.143 0.000 1.968 105 K HA -0.158 4.162 4.320 0.000 0.000 0.222 105 K C 1.507 178.081 176.600 -0.044 0.000 1.043 105 K CA 1.729 57.977 56.287 -0.066 0.000 0.991 105 K CB -0.270 32.201 32.500 -0.050 0.000 0.744 105 K HN 0.201 nan 8.250 nan 0.000 0.445 106 N N 1.552 120.224 118.700 -0.046 0.000 2.485 106 N HA -0.089 4.651 4.740 0.000 0.000 0.199 106 N C 0.221 175.747 175.510 0.026 0.000 1.236 106 N CA 0.329 53.376 53.050 -0.005 0.000 0.852 106 N CB 0.166 38.658 38.487 0.009 0.000 1.018 106 N HN 0.279 nan 8.380 nan 0.000 0.457 107 K N 0.175 120.598 120.400 0.039 0.000 1.705 107 K HA -0.188 4.132 4.320 0.000 0.000 0.508 107 K C -0.270 176.521 176.600 0.319 0.000 1.840 107 K CA 1.405 57.831 56.287 0.233 0.000 0.816 107 K CB -1.417 31.186 32.500 0.171 0.000 1.348 107 K HN 0.340 nan 8.250 nan 0.000 0.681 108 G N 1.324 110.359 108.800 0.392 0.000 2.356 108 G HA2 0.537 4.497 3.960 0.000 0.000 0.322 108 G HA3 0.537 4.497 3.960 0.000 0.000 0.322 108 G C -0.853 174.112 174.900 0.108 0.000 1.125 108 G CA -0.327 44.955 45.100 0.303 0.000 0.885 108 G HN 0.412 nan 8.290 nan 0.000 0.467 109 E N 0.315 120.525 120.200 0.016 0.000 2.207 109 E HA 0.500 4.850 4.350 0.000 0.000 0.270 109 E C -1.132 175.294 176.600 -0.290 0.000 0.927 109 E CA -0.780 55.494 56.400 -0.210 0.000 0.799 109 E CB 3.078 32.554 29.700 -0.373 0.000 1.172 109 E HN 0.214 nan 8.360 nan 0.000 0.404 110 V N 3.584 123.256 119.914 -0.403 0.000 2.444 110 V HA 0.379 4.499 4.120 0.000 0.000 0.294 110 V C -1.672 174.226 176.094 -0.327 0.000 1.022 110 V CA -0.461 61.687 62.300 -0.254 0.000 0.850 110 V CB 0.642 32.413 31.823 -0.086 0.000 0.992 110 V HN 0.562 nan 8.190 nan 0.000 0.426 111 Y N 2.598 122.893 120.300 -0.009 0.000 2.425 111 Y HA 0.585 5.135 4.550 0.000 0.000 0.344 111 Y C 0.295 176.185 175.900 -0.017 0.000 0.969 111 Y CA -0.748 57.345 58.100 -0.012 0.000 1.052 111 Y CB 2.428 40.860 38.460 -0.047 0.000 1.215 111 Y HN 0.451 nan 8.280 nan 0.000 0.451 112 T N 4.668 119.338 114.554 0.193 0.000 2.792 112 T HA 0.554 4.904 4.350 0.000 0.000 0.280 112 T C -0.613 174.185 174.700 0.163 0.000 0.990 112 T CA -0.517 61.660 62.100 0.128 0.000 0.960 112 T CB 0.164 69.072 68.868 0.067 0.000 0.939 112 T HN 0.582 nan 8.240 nan 0.000 0.439 113 I N 8.429 129.070 120.570 0.119 0.000 2.448 113 I HA 0.283 4.453 4.170 0.000 0.000 0.284 113 I C -1.905 174.292 176.117 0.133 0.000 1.135 113 I CA -2.126 59.252 61.300 0.129 0.000 1.207 113 I CB 0.507 38.587 38.000 0.134 0.000 1.548 113 I HN 0.398 nan 8.210 nan 0.000 0.543 114 P HA -0.059 nan 4.420 nan 0.000 0.273 114 P C -0.015 177.343 177.300 0.098 0.000 1.258 114 P CA -0.496 62.662 63.100 0.097 0.000 0.802 114 P CB 1.024 32.770 31.700 0.077 0.000 1.040 115 L N 0.091 121.357 121.223 0.072 0.000 2.525 115 L HA 0.170 4.510 4.340 0.000 0.000 0.278 115 L C 1.733 178.651 176.870 0.080 0.000 1.218 115 L CA 2.311 57.190 54.840 0.065 0.000 0.878 115 L CB -1.018 41.066 42.059 0.041 0.000 1.127 115 L HN 0.928 nan 8.230 nan 0.000 0.492 116 G N 2.340 111.192 108.800 0.087 0.000 2.397 116 G HA2 -0.051 3.909 3.960 0.000 0.000 0.211 116 G HA3 -0.051 3.909 3.960 0.000 0.000 0.211 116 G C 0.906 175.926 174.900 0.200 0.000 1.077 116 G CA 0.336 45.504 45.100 0.114 0.000 0.649 116 G HN 1.882 nan 8.290 nan 0.000 0.511 117 G N -1.139 107.770 108.800 0.181 0.000 2.260 117 G HA2 0.192 4.152 3.960 0.000 0.000 0.179 117 G HA3 0.192 4.152 3.960 0.000 0.000 0.179 117 G C 0.546 175.506 174.900 0.100 0.000 1.002 117 G CA 1.025 46.245 45.100 0.199 0.000 0.677 117 G HN 2.261 nan 8.290 nan 0.000 0.486 118 S N 0.631 116.395 115.700 0.107 0.000 2.525 118 S HA 0.523 4.993 4.470 0.000 0.000 0.285 118 S C 0.435 175.041 174.600 0.010 0.000 1.283 118 S CA 0.137 58.368 58.200 0.053 0.000 1.072 118 S CB 1.921 65.241 63.200 0.200 0.000 0.867 118 S HN 1.245 nan 8.310 nan 0.000 0.492 119 V N 3.477 123.249 119.914 -0.238 0.000 2.612 119 V HA 0.571 4.691 4.120 0.000 0.000 0.301 119 V C 0.029 175.747 176.094 -0.626 0.000 1.046 119 V CA -0.712 61.444 62.300 -0.240 0.000 0.946 119 V CB 0.795 32.507 31.823 -0.185 0.000 1.003 119 V HN 0.959 nan 8.190 nan 0.000 0.459 120 H N 2.125 121.244 119.070 0.082 0.000 3.026 120 H HA 0.374 4.930 4.556 0.000 0.000 0.352 120 H C -1.074 174.356 175.328 0.170 0.000 1.090 120 H CA -0.760 55.348 56.048 0.101 0.000 1.268 120 H CB 2.453 32.241 29.762 0.043 0.000 1.816 120 H HN 0.647 nan 8.280 nan 0.000 0.518 121 K N 3.844 124.399 120.400 0.258 0.000 2.281 121 K HA 0.408 4.728 4.320 0.000 0.000 0.272 121 K C -1.119 175.513 176.600 0.053 0.000 1.048 121 K CA -0.451 55.902 56.287 0.110 0.000 0.898 121 K CB 0.445 32.996 32.500 0.086 0.000 1.128 121 K HN 0.314 nan 8.250 nan 0.000 0.460 122 L N 5.206 126.428 121.223 -0.000 0.000 2.235 122 L HA 0.495 4.836 4.340 0.000 0.000 0.260 122 L C -1.798 175.086 176.870 0.023 0.000 1.025 122 L CA -2.071 52.770 54.840 0.001 0.000 0.836 122 L CB 1.613 43.627 42.059 -0.075 0.000 1.395 122 L HN 0.477 nan 8.230 nan 0.000 0.443 123 P HA -0.055 nan 4.420 nan 0.000 0.216 123 P C -1.543 175.908 177.300 0.253 0.000 1.153 123 P CA 1.297 64.544 63.100 0.246 0.000 0.844 123 P CB 0.164 32.133 31.700 0.448 0.000 0.787 124 Y N -3.575 116.635 120.300 -0.149 0.000 2.558 124 Y HA 0.776 5.326 4.550 0.000 0.000 0.333 124 Y C -1.548 174.238 175.900 -0.190 0.000 1.125 124 Y CA -2.829 55.157 58.100 -0.191 0.000 1.039 124 Y CB 0.243 38.518 38.460 -0.309 0.000 1.331 124 Y HN -0.075 nan 8.280 nan 0.000 0.456 125 A N 3.270 125.916 122.820 -0.289 0.000 2.430 125 A HA 0.941 5.261 4.320 0.000 0.000 0.300 125 A C -1.195 176.225 177.584 -0.273 0.000 1.124 125 A CA -0.696 51.136 52.037 -0.341 0.000 0.766 125 A CB 1.485 20.380 19.000 -0.174 0.000 1.328 125 A HN 1.373 nan 8.150 nan 0.000 0.424 126 I N -2.140 118.263 120.570 -0.278 0.000 2.571 126 I HA 0.808 4.978 4.170 0.000 0.000 0.286 126 I C -0.527 175.502 176.117 -0.147 0.000 1.134 126 I CA -0.610 60.552 61.300 -0.231 0.000 1.052 126 I CB 1.526 39.325 38.000 -0.337 0.000 1.237 126 I HN 0.865 nan 8.210 nan 0.000 0.435 127 A N 4.212 126.983 122.820 -0.082 0.000 2.486 127 A HA 1.080 5.400 4.320 0.000 0.000 0.289 127 A C -0.009 177.566 177.584 -0.015 0.000 1.176 127 A CA -0.561 51.460 52.037 -0.027 0.000 0.757 127 A CB 1.474 20.470 19.000 -0.006 0.000 1.337 127 A HN 2.172 nan 8.150 nan 0.000 0.423 128 G N -0.938 107.867 108.800 0.008 0.000 2.640 128 G HA2 0.357 4.317 3.960 0.000 0.000 0.686 128 G HA3 0.357 4.317 3.960 0.000 0.000 0.686 128 G C 0.651 175.569 174.900 0.030 0.000 1.229 128 G CA 0.473 45.582 45.100 0.016 0.000 0.796 128 G HN 2.102 nan 8.290 nan 0.000 0.654 129 S N -0.042 115.681 115.700 0.037 0.000 2.461 129 S HA -0.214 4.256 4.470 0.000 0.000 0.266 129 S C 2.246 176.900 174.600 0.089 0.000 1.138 129 S CA 3.111 61.343 58.200 0.054 0.000 1.146 129 S CB -0.530 62.707 63.200 0.061 0.000 1.042 129 S HN 2.317 nan 8.310 nan 0.000 0.448 130 G N -0.758 108.123 108.800 0.134 0.000 3.609 130 G HA2 0.385 4.345 3.960 0.000 0.000 0.280 130 G HA3 0.385 4.345 3.960 0.000 0.000 0.280 130 G C 0.980 176.008 174.900 0.213 0.000 1.155 130 G CA 0.395 45.667 45.100 0.286 0.000 0.876 130 G HN 0.510 nan 8.290 nan 0.000 0.535 131 S N 0.509 116.248 115.700 0.065 0.000 2.428 131 S HA -0.119 4.351 4.470 0.000 0.000 0.230 131 S C 2.576 177.223 174.600 0.078 0.000 1.014 131 S CA 1.387 59.602 58.200 0.024 0.000 0.957 131 S CB -0.190 63.020 63.200 0.017 0.000 0.784 131 S HN 0.517 nan 8.310 nan 0.000 0.499 132 T N 1.390 115.895 114.554 -0.081 0.000 2.896 132 T HA -0.145 4.205 4.350 0.000 0.000 0.270 132 T C 0.949 175.408 174.700 -0.402 0.000 1.104 132 T CA 1.274 63.176 62.100 -0.331 0.000 1.115 132 T CB -0.602 67.794 68.868 -0.785 0.000 0.843 132 T HN 0.602 nan 8.240 nan 0.000 0.523 133 F N 0.340 120.385 119.950 0.159 0.000 2.706 133 F HA 0.418 4.945 4.527 0.000 0.000 0.308 133 F C 1.548 177.400 175.800 0.087 0.000 1.095 133 F CA -0.817 57.233 58.000 0.084 0.000 1.244 133 F CB -0.158 38.854 39.000 0.019 0.000 1.063 133 F HN 0.146 nan 8.300 nan 0.000 0.582 134 I N -3.160 117.528 120.570 0.197 0.000 3.884 134 I HA 0.187 4.357 4.170 0.000 0.000 0.330 134 I C 0.516 176.598 176.117 -0.058 0.000 1.451 134 I CA 0.059 61.402 61.300 0.072 0.000 1.165 134 I CB -0.656 37.326 38.000 -0.030 0.000 1.097 134 I HN 0.007 nan 8.210 nan 0.000 0.404 135 Y N 1.748 122.081 120.300 0.055 0.000 2.490 135 Y HA 0.264 4.814 4.550 0.000 0.000 0.285 135 Y C 2.490 178.443 175.900 0.088 0.000 1.117 135 Y CA 1.156 59.275 58.100 0.032 0.000 1.262 135 Y CB 0.113 38.557 38.460 -0.027 0.000 1.043 135 Y HN 0.313 nan 8.280 nan 0.000 0.553 136 G N -0.984 107.959 108.800 0.239 0.000 2.425 136 G HA2 -0.250 3.710 3.960 0.000 0.000 0.213 136 G HA3 -0.250 3.710 3.960 0.000 0.000 0.213 136 G C 1.304 176.359 174.900 0.257 0.000 1.201 136 G CA 0.528 45.757 45.100 0.214 0.000 0.799 136 G HN 0.263 nan 8.290 nan 0.000 0.534 137 Y N 1.006 121.387 120.300 0.135 0.000 2.122 137 Y HA -0.206 4.344 4.550 0.000 0.000 0.249 137 Y C 3.117 179.163 175.900 0.243 0.000 1.070 137 Y CA 1.202 59.406 58.100 0.173 0.000 1.059 137 Y CB -0.974 37.585 38.460 0.164 0.000 0.988 137 Y HN 0.305 nan 8.280 nan 0.000 0.480 138 C N 0.322 119.860 119.300 0.397 0.000 2.253 138 C HA -0.403 4.057 4.460 0.000 0.000 0.252 138 C C 2.621 177.896 174.990 0.475 0.000 1.070 138 C CA 1.958 61.166 59.018 0.317 0.000 1.829 138 C CB -1.684 26.065 27.740 0.015 0.000 1.923 138 C HN 0.866 nan 8.230 nan 0.000 0.405 139 D N -0.032 120.562 120.400 0.323 0.000 2.106 139 D HA -0.195 4.445 4.640 0.000 0.000 0.191 139 D C 2.044 178.505 176.300 0.268 0.000 0.997 139 D CA 2.098 56.292 54.000 0.322 0.000 0.834 139 D CB -0.171 40.763 40.800 0.223 0.000 0.956 139 D HN 0.409 nan 8.370 nan 0.000 0.448 140 K N 0.237 120.745 120.400 0.180 0.000 2.026 140 K HA -0.026 4.294 4.320 0.000 0.000 0.208 140 K C 0.489 177.101 176.600 0.021 0.000 1.048 140 K CA 1.128 57.469 56.287 0.091 0.000 0.929 140 K CB -0.149 32.391 32.500 0.065 0.000 0.713 140 K HN 0.101 nan 8.250 nan 0.000 0.439 141 N N 0.203 118.883 118.700 -0.034 0.000 2.802 141 N HA 0.070 4.810 4.740 0.000 0.000 0.288 141 N C -1.327 174.028 175.510 -0.260 0.000 1.268 141 N CA 0.003 52.931 53.050 -0.204 0.000 1.035 141 N CB -0.155 38.047 38.487 -0.475 0.000 1.353 141 N HN 0.041 nan 8.380 nan 0.000 0.522 142 F N 1.231 121.014 119.950 -0.279 0.000 2.434 142 F HA 0.371 4.898 4.527 0.000 0.000 0.355 142 F C 0.120 175.757 175.800 -0.271 0.000 1.115 142 F CA -1.409 56.358 58.000 -0.389 0.000 1.010 142 F CB 0.716 39.617 39.000 -0.164 0.000 1.234 142 F HN -0.070 nan 8.300 nan 0.000 0.439 143 R N 3.997 123.959 120.500 -0.896 0.000 2.404 143 R HA 0.274 4.614 4.340 0.000 0.000 0.291 143 R C -0.511 175.135 176.300 -1.090 0.000 1.025 143 R CA -0.557 55.091 56.100 -0.753 0.000 0.991 143 R CB 1.086 31.118 30.300 -0.446 0.000 1.053 143 R HN 0.575 nan 8.270 nan 0.000 0.479 144 E N 3.961 123.737 120.200 -0.708 0.000 2.271 144 E HA -0.062 4.288 4.350 0.000 0.000 0.255 144 E C -0.927 175.499 176.600 -0.291 0.000 1.177 144 E CA 0.701 56.795 56.400 -0.510 0.000 0.946 144 E CB -0.464 29.094 29.700 -0.237 0.000 1.009 144 E HN 0.722 nan 8.360 nan 0.000 0.451 145 N N 2.935 121.514 118.700 -0.201 0.000 4.188 145 N HA -0.259 4.481 4.740 0.000 0.000 0.325 145 N C -0.986 174.506 175.510 -0.029 0.000 2.031 145 N CA 1.731 54.786 53.050 0.007 0.000 3.095 145 N CB -0.584 37.926 38.487 0.039 0.000 0.283 145 N HN 0.420 nan 8.380 nan 0.000 0.862 146 M N -0.588 119.079 119.600 0.112 0.000 2.891 146 M HA 0.599 5.079 4.480 0.000 0.000 0.319 146 M C 0.083 176.476 176.300 0.156 0.000 1.395 146 M CA -0.549 54.798 55.300 0.077 0.000 1.037 146 M CB 0.629 33.259 32.600 0.051 0.000 2.073 146 M HN 0.815 nan 8.290 nan 0.000 0.596 147 S N -0.474 115.334 115.700 0.181 0.000 2.704 147 S HA 0.435 4.905 4.470 0.000 0.000 0.305 147 S C 0.472 175.323 174.600 0.418 0.000 1.107 147 S CA -0.746 57.548 58.200 0.157 0.000 0.993 147 S CB 2.385 65.618 63.200 0.054 0.000 1.110 147 S HN 0.710 nan 8.310 nan 0.000 0.534 148 K N 0.846 121.475 120.400 0.382 0.000 1.988 148 K HA -0.254 4.066 4.320 0.000 0.000 0.221 148 K C 2.048 178.781 176.600 0.221 0.000 1.053 148 K CA 2.561 59.143 56.287 0.492 0.000 0.959 148 K CB -0.608 32.029 32.500 0.228 0.000 0.728 148 K HN 0.885 nan 8.250 nan 0.000 0.447 149 E N 0.324 120.604 120.200 0.134 0.000 2.150 149 E HA -0.193 4.157 4.350 0.000 0.000 0.193 149 E C 1.906 178.548 176.600 0.070 0.000 0.985 149 E CA 1.460 57.912 56.400 0.087 0.000 0.814 149 E CB -0.253 29.491 29.700 0.073 0.000 0.752 149 E HN 0.437 nan 8.360 nan 0.000 0.466 150 E N 0.164 120.411 120.200 0.079 0.000 2.085 150 E HA -0.195 4.155 4.350 0.000 0.000 0.194 150 E C 1.650 178.269 176.600 0.031 0.000 0.994 150 E CA 1.804 58.234 56.400 0.051 0.000 0.801 150 E CB -0.095 29.632 29.700 0.046 0.000 0.743 150 E HN 0.359 nan 8.360 nan 0.000 0.453 151 T N 0.217 114.796 114.554 0.042 0.000 2.777 151 T HA -0.097 4.253 4.350 0.000 0.000 0.266 151 T C 1.842 176.512 174.700 -0.050 0.000 1.040 151 T CA 1.012 63.094 62.100 -0.029 0.000 1.141 151 T CB -0.120 68.623 68.868 -0.209 0.000 0.868 151 T HN 0.025 nan 8.240 nan 0.000 0.444 152 V N 2.015 121.880 119.914 -0.082 0.000 2.613 152 V HA -0.259 3.861 4.120 0.000 0.000 0.259 152 V C 1.959 177.968 176.094 -0.142 0.000 1.099 152 V CA 1.927 64.151 62.300 -0.126 0.000 1.115 152 V CB -0.666 31.122 31.823 -0.057 0.000 0.686 152 V HN 0.489 nan 8.190 nan 0.000 0.481 153 D N -1.334 119.036 120.400 -0.051 0.000 2.183 153 D HA -0.067 4.573 4.640 0.000 0.000 0.205 153 D C 1.826 178.165 176.300 0.065 0.000 0.962 153 D CA 0.497 54.459 54.000 -0.064 0.000 0.849 153 D CB -0.223 40.613 40.800 0.060 0.000 0.978 153 D HN 0.338 nan 8.370 nan 0.000 0.488 154 F N 1.573 121.505 119.950 -0.030 0.000 2.065 154 F HA -0.176 4.351 4.527 0.000 0.000 0.298 154 F C 1.979 177.763 175.800 -0.026 0.000 1.112 154 F CA 1.010 59.031 58.000 0.034 0.000 1.212 154 F CB -0.828 38.159 39.000 -0.023 0.000 0.975 154 F HN -0.065 nan 8.300 nan 0.000 0.476 155 I N 0.049 120.642 120.570 0.038 0.000 2.069 155 I HA -0.423 3.747 4.170 0.000 0.000 0.237 155 I C 2.497 178.482 176.117 -0.221 0.000 1.053 155 I CA 1.858 63.059 61.300 -0.164 0.000 1.311 155 I CB -0.719 37.142 38.000 -0.233 0.000 1.030 155 I HN 0.070 nan 8.210 nan 0.000 0.398 156 K N -0.036 120.182 120.400 -0.304 0.000 2.034 156 K HA -0.255 4.065 4.320 0.000 0.000 0.214 156 K C 2.070 178.489 176.600 -0.302 0.000 1.051 156 K CA 2.244 58.294 56.287 -0.396 0.000 0.931 156 K CB -0.418 31.787 32.500 -0.493 0.000 0.715 156 K HN 0.516 nan 8.250 nan 0.000 0.446 157 H N -0.830 118.261 119.070 0.035 0.000 2.436 157 H HA 0.066 4.622 4.556 0.000 0.000 0.294 157 H C 2.324 177.585 175.328 -0.112 0.000 1.048 157 H CA 0.779 56.836 56.048 0.015 0.000 1.353 157 H CB 0.274 30.130 29.762 0.157 0.000 1.414 157 H HN 0.062 nan 8.280 nan 0.000 0.536 158 S N 0.668 116.394 115.700 0.043 0.000 2.351 158 S HA -0.137 4.333 4.470 0.000 0.000 0.220 158 S C 1.993 176.517 174.600 -0.127 0.000 1.035 158 S CA 1.064 59.219 58.200 -0.075 0.000 1.031 158 S CB -0.223 62.869 63.200 -0.179 0.000 0.928 158 S HN 0.130 nan 8.310 nan 0.000 0.433 159 L N 1.899 123.021 121.223 -0.169 0.000 2.079 159 L HA -0.112 4.228 4.340 0.000 0.000 0.210 159 L C 2.716 179.430 176.870 -0.261 0.000 1.081 159 L CA 1.851 56.559 54.840 -0.219 0.000 0.752 159 L CB -1.228 40.660 42.059 -0.284 0.000 0.896 159 L HN 0.461 nan 8.230 nan 0.000 0.433 160 S N -1.147 114.415 115.700 -0.229 0.000 2.351 160 S HA -0.258 4.212 4.470 0.000 0.000 0.220 160 S C 1.943 176.482 174.600 -0.102 0.000 1.035 160 S CA 1.185 59.281 58.200 -0.173 0.000 1.031 160 S CB -0.404 62.832 63.200 0.061 0.000 0.928 160 S HN 0.474 nan 8.310 nan 0.000 0.433 161 Q N 1.141 120.894 119.800 -0.079 0.000 2.170 161 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 161 Q C 2.591 178.582 176.000 -0.014 0.000 0.976 161 Q CA 1.442 57.221 55.803 -0.039 0.000 0.858 161 Q CB -0.918 27.826 28.738 0.011 0.000 0.907 161 Q HN 0.792 nan 8.270 nan 0.000 0.433 162 A N 0.907 123.716 122.820 -0.019 0.000 2.019 162 A HA -0.135 4.185 4.320 0.000 0.000 0.219 162 A C 1.975 179.526 177.584 -0.055 0.000 1.164 162 A CA 0.939 52.992 52.037 0.027 0.000 0.644 162 A CB -0.300 18.731 19.000 0.051 0.000 0.805 162 A HN 0.238 nan 8.150 nan 0.000 0.449 163 I N -0.297 120.204 120.570 -0.115 0.000 2.277 163 I HA -0.126 4.044 4.170 0.000 0.000 0.243 163 I C 2.203 178.219 176.117 -0.167 0.000 1.094 163 I CA 1.569 62.804 61.300 -0.107 0.000 1.393 163 I CB -1.416 36.531 38.000 -0.088 0.000 1.078 163 I HN 0.373 nan 8.210 nan 0.000 0.417 164 K N -0.028 120.206 120.400 -0.277 0.000 2.362 164 K HA -0.203 4.117 4.320 0.000 0.000 0.202 164 K C 1.158 177.256 176.600 -0.836 0.000 1.045 164 K CA 1.770 57.700 56.287 -0.595 0.000 0.936 164 K CB -0.032 31.997 32.500 -0.785 0.000 0.747 164 K HN 0.432 nan 8.250 nan 0.000 0.467 165 W N -0.923 120.175 121.300 -0.336 0.000 2.324 165 W HA 0.232 4.892 4.660 0.000 0.000 0.316 165 W C -0.609 175.647 176.519 -0.439 0.000 0.927 165 W CA -0.843 56.218 57.345 -0.474 0.000 1.438 165 W CB 0.763 29.714 29.460 -0.848 0.000 1.085 165 W HN -0.103 nan 8.180 nan 0.000 0.532 166 D N -0.469 119.868 120.400 -0.105 0.000 2.358 166 D HA 0.299 4.939 4.640 0.000 0.000 0.253 166 D C 1.311 177.637 176.300 0.042 0.000 1.288 166 D CA -0.099 53.935 54.000 0.057 0.000 0.950 166 D CB 1.022 41.968 40.800 0.243 0.000 1.197 166 D HN 0.036 nan 8.370 nan 0.000 0.550 167 G N 1.432 110.257 108.800 0.041 0.000 2.440 167 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 167 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 167 G C 1.434 176.351 174.900 0.028 0.000 1.154 167 G CA 1.138 46.252 45.100 0.024 0.000 0.767 167 G HN 0.535 nan 8.290 nan 0.000 0.552 168 S N -0.083 115.647 115.700 0.051 0.000 2.528 168 S HA 0.069 4.539 4.470 0.000 0.000 0.244 168 S C 0.937 175.556 174.600 0.031 0.000 0.982 168 S CA 0.814 59.039 58.200 0.043 0.000 0.953 168 S CB -0.358 62.877 63.200 0.059 0.000 0.754 168 S HN 0.725 nan 8.310 nan 0.000 0.529 169 S N -0.759 114.959 115.700 0.031 0.000 2.672 169 S HA 0.846 5.316 4.470 0.000 0.000 0.291 169 S C -0.131 174.464 174.600 -0.009 0.000 1.145 169 S CA -0.292 57.917 58.200 0.014 0.000 1.013 169 S CB 1.738 64.959 63.200 0.034 0.000 1.017 169 S HN 0.651 nan 8.310 nan 0.000 0.487 170 G N 1.022 109.809 108.800 -0.021 0.000 2.562 170 G HA2 0.830 4.790 3.960 0.000 0.000 0.190 170 G HA3 0.830 4.790 3.960 0.000 0.000 0.190 170 G C 0.279 175.174 174.900 -0.009 0.000 1.196 170 G CA 0.169 45.257 45.100 -0.019 0.000 0.986 170 G HN 2.090 nan 8.290 nan 0.000 0.512 171 G N -1.555 107.267 108.800 0.037 0.000 2.498 171 G HA2 0.282 4.242 3.960 0.000 0.000 0.245 171 G HA3 0.282 4.242 3.960 0.000 0.000 0.245 171 G C 0.617 175.583 174.900 0.109 0.000 1.204 171 G CA 1.179 46.312 45.100 0.054 0.000 0.933 171 G HN 2.238 nan 8.290 nan 0.000 0.574 172 V N -0.869 119.089 119.914 0.074 0.000 3.211 172 V HA 0.863 4.983 4.120 0.000 0.000 0.319 172 V C 0.872 176.959 176.094 -0.012 0.000 1.096 172 V CA -0.941 61.414 62.300 0.092 0.000 1.029 172 V CB 1.488 33.336 31.823 0.041 0.000 1.137 172 V HN 0.978 nan 8.190 nan 0.000 0.453 173 I N 1.340 121.895 120.570 -0.024 0.000 2.577 173 I HA 0.655 4.825 4.170 0.000 0.000 0.305 173 I C 0.071 176.149 176.117 -0.065 0.000 0.986 173 I CA -0.838 60.398 61.300 -0.106 0.000 1.189 173 I CB 1.912 39.798 38.000 -0.190 0.000 1.355 173 I HN 0.689 nan 8.210 nan 0.000 0.476 174 R N 5.376 125.825 120.500 -0.085 0.000 2.522 174 R HA 0.618 4.958 4.340 0.000 0.000 0.283 174 R C -1.377 174.873 176.300 -0.083 0.000 1.074 174 R CA -0.607 55.462 56.100 -0.051 0.000 0.925 174 R CB 2.429 32.715 30.300 -0.023 0.000 1.205 174 R HN 0.531 nan 8.270 nan 0.000 0.436 175 M N 1.825 121.378 119.600 -0.078 0.000 2.662 175 M HA 0.569 5.050 4.480 0.000 0.000 0.310 175 M C -0.904 175.316 176.300 -0.133 0.000 1.204 175 M CA -1.271 53.954 55.300 -0.125 0.000 0.891 175 M CB 2.639 35.138 32.600 -0.169 0.000 1.732 175 M HN 0.187 nan 8.290 nan 0.000 0.467 176 V N 2.322 122.119 119.914 -0.194 0.000 2.447 176 V HA 0.294 4.414 4.120 0.000 0.000 0.292 176 V C -0.695 175.218 176.094 -0.301 0.000 1.021 176 V CA -0.712 61.394 62.300 -0.323 0.000 0.850 176 V CB 2.045 33.545 31.823 -0.538 0.000 1.005 176 V HN 0.613 nan 8.190 nan 0.000 0.426 177 V N 6.661 126.426 119.914 -0.249 0.000 2.389 177 V HA 0.323 4.443 4.120 0.000 0.000 0.264 177 V C -0.108 175.868 176.094 -0.197 0.000 1.049 177 V CA -0.334 61.857 62.300 -0.181 0.000 0.932 177 V CB 1.252 33.013 31.823 -0.102 0.000 1.011 177 V HN 0.464 nan 8.190 nan 0.000 0.475 178 L N 6.828 127.948 121.223 -0.171 0.000 2.277 178 L HA 0.653 4.993 4.340 0.000 0.000 0.284 178 L C 0.391 177.152 176.870 -0.181 0.000 1.028 178 L CA 0.470 55.224 54.840 -0.143 0.000 0.835 178 L CB 1.137 43.143 42.059 -0.088 0.000 1.215 178 L HN 0.934 nan 8.230 nan 0.000 0.425 179 T N -0.735 113.697 114.554 -0.203 0.000 2.654 179 T HA 0.614 4.964 4.350 0.000 0.000 0.289 179 T C 1.054 175.608 174.700 -0.243 0.000 1.062 179 T CA 0.004 61.865 62.100 -0.399 0.000 1.041 179 T CB 1.336 70.079 68.868 -0.210 0.000 1.417 179 T HN 0.255 nan 8.240 nan 0.000 0.510 180 A N 0.383 123.080 122.820 -0.205 0.000 1.877 180 A HA 0.253 4.573 4.320 0.000 0.000 0.216 180 A C 2.561 180.184 177.584 0.066 0.000 1.186 180 A CA 2.301 54.408 52.037 0.117 0.000 0.620 180 A CB -1.678 17.373 19.000 0.086 0.000 0.822 180 A HN 1.296 nan 8.150 nan 0.000 0.443 181 A N -1.401 121.417 122.820 -0.003 0.000 1.852 181 A HA 0.317 4.637 4.320 0.000 0.000 0.217 181 A C 1.701 179.295 177.584 0.016 0.000 1.215 181 A CA 2.635 54.673 52.037 0.002 0.000 0.641 181 A CB -1.065 17.924 19.000 -0.018 0.000 0.838 181 A HN 1.906 nan 8.150 nan 0.000 0.450 182 G N -3.299 105.500 108.800 -0.001 0.000 2.455 182 G HA2 0.447 4.407 3.960 0.000 0.000 0.223 182 G HA3 0.447 4.407 3.960 0.000 0.000 0.223 182 G C -0.580 174.299 174.900 -0.035 0.000 1.226 182 G CA 0.108 45.212 45.100 0.008 0.000 0.948 182 G HN 1.486 nan 8.290 nan 0.000 0.478 183 V N -1.705 118.183 119.914 -0.043 0.000 2.427 183 V HA 0.835 4.955 4.120 0.000 0.000 0.286 183 V C -0.337 175.699 176.094 -0.097 0.000 1.034 183 V CA -0.683 61.547 62.300 -0.117 0.000 0.893 183 V CB 1.685 33.426 31.823 -0.137 0.000 0.982 183 V HN 0.804 nan 8.190 nan 0.000 0.452 184 E N 3.687 123.810 120.200 -0.128 0.000 2.224 184 E HA 0.380 4.730 4.350 0.000 0.000 0.265 184 E C -1.110 175.429 176.600 -0.102 0.000 0.878 184 E CA -0.903 55.449 56.400 -0.080 0.000 0.759 184 E CB 1.984 31.655 29.700 -0.050 0.000 1.164 184 E HN 0.680 nan 8.360 nan 0.000 0.414 185 R N 5.025 125.488 120.500 -0.063 0.000 2.296 185 R HA 0.326 4.666 4.340 0.000 0.000 0.327 185 R C 0.043 176.335 176.300 -0.013 0.000 1.137 185 R CA -0.243 55.826 56.100 -0.052 0.000 1.020 185 R CB -0.219 30.072 30.300 -0.015 0.000 1.110 185 R HN 0.550 nan 8.270 nan 0.000 0.499 186 L N 2.953 124.176 121.223 0.001 0.000 2.468 186 L HA 0.470 4.810 4.340 0.000 0.000 0.254 186 L C 0.195 177.112 176.870 0.079 0.000 1.171 186 L CA -0.557 54.335 54.840 0.088 0.000 0.809 186 L CB 0.719 42.897 42.059 0.199 0.000 1.155 186 L HN 0.447 nan 8.230 nan 0.000 0.473 187 I N 0.518 121.179 120.570 0.151 0.000 2.740 187 I HA 0.196 4.366 4.170 0.000 0.000 0.281 187 I C -1.752 174.321 176.117 -0.072 0.000 1.427 187 I CA 0.169 61.459 61.300 -0.015 0.000 1.110 187 I CB 0.823 38.675 38.000 -0.246 0.000 1.416 187 I HN 0.245 nan 8.210 nan 0.000 0.429 188 F N 8.279 128.057 119.950 -0.286 0.000 2.307 188 F HA 0.451 4.978 4.527 0.000 0.000 0.369 188 F C -0.334 175.428 175.800 -0.064 0.000 1.076 188 F CA -0.876 57.031 58.000 -0.155 0.000 1.149 188 F CB 0.596 39.586 39.000 -0.017 0.000 1.410 188 F HN 0.299 nan 8.300 nan 0.000 0.481 189 Y N 3.523 123.920 120.300 0.163 0.000 2.811 189 Y HA -0.065 4.485 4.550 0.000 0.000 0.334 189 Y C -1.270 174.665 175.900 0.058 0.000 1.247 189 Y CA -1.287 56.875 58.100 0.104 0.000 1.526 189 Y CB -0.315 38.155 38.460 0.016 0.000 1.284 189 Y HN 0.429 nan 8.280 nan 0.000 0.586 190 P HA -0.304 nan 4.420 nan 0.000 0.214 190 P C 0.774 177.757 177.300 -0.528 0.000 1.099 190 P CA 2.400 65.274 63.100 -0.378 0.000 0.976 190 P CB 0.101 31.713 31.700 -0.146 0.000 0.774 191 D N -1.349 118.913 120.400 -0.231 0.000 2.369 191 D HA -0.186 4.454 4.640 0.000 0.000 0.213 191 D C 1.691 177.907 176.300 -0.140 0.000 0.982 191 D CA 1.066 54.962 54.000 -0.173 0.000 0.931 191 D CB -0.290 40.455 40.800 -0.091 0.000 0.889 191 D HN 0.479 nan 8.370 nan 0.000 0.487 192 E N -0.620 119.510 120.200 -0.117 0.000 2.012 192 E HA -0.117 4.233 4.350 0.000 0.000 0.192 192 E C 2.034 178.645 176.600 0.018 0.000 0.977 192 E CA 0.558 56.961 56.400 0.006 0.000 0.832 192 E CB -0.288 29.494 29.700 0.135 0.000 0.790 192 E HN 0.502 nan 8.360 nan 0.000 0.466 193 Y N 1.589 121.943 120.300 0.089 0.000 2.228 193 Y HA -0.196 4.354 4.550 0.000 0.000 0.285 193 Y C 1.639 177.564 175.900 0.043 0.000 1.178 193 Y CA 1.304 59.443 58.100 0.065 0.000 1.202 193 Y CB -0.781 37.695 38.460 0.026 0.000 0.974 193 Y HN 0.069 nan 8.280 nan 0.000 0.527 194 E N 0.143 120.239 120.200 -0.173 0.000 2.072 194 E HA -0.245 4.105 4.350 0.000 0.000 0.191 194 E C 2.096 178.674 176.600 -0.037 0.000 0.985 194 E CA 1.111 57.447 56.400 -0.108 0.000 0.801 194 E CB -0.244 29.307 29.700 -0.249 0.000 0.750 194 E HN 0.446 nan 8.360 nan 0.000 0.452 195 Q N 1.039 120.818 119.800 -0.034 0.000 2.181 195 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 195 Q C 0.783 176.806 176.000 0.038 0.000 0.980 195 Q CA 1.103 56.906 55.803 -0.001 0.000 0.862 195 Q CB -0.119 28.624 28.738 0.008 0.000 0.905 195 Q HN 0.174 nan 8.270 nan 0.000 0.429 196 L N 0.000 121.277 121.223 0.090 0.000 2.949 196 L HA 0.000 4.340 4.340 0.000 0.000 0.249 196 L CA 0.000 54.909 54.840 0.114 0.000 0.813 196 L CB 0.000 42.222 42.059 0.271 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502