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 1z7q_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 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 S N 0.899 116.614 115.700 0.024 0.000 2.428 2 S HA 0.618 5.088 4.470 0.000 0.000 0.269 2 S C -1.093 173.501 174.600 -0.010 0.000 1.026 2 S CA -0.614 57.593 58.200 0.013 0.000 1.019 2 S CB 0.541 63.740 63.200 -0.002 0.000 1.191 2 S HN 1.088 nan 8.310 nan 0.000 0.429 3 I N 0.902 121.469 120.570 -0.006 0.000 2.994 3 I HA 0.915 5.085 4.170 0.000 0.000 0.306 3 I C -0.965 175.139 176.117 -0.021 0.000 1.195 3 I CA -1.163 60.129 61.300 -0.014 0.000 1.001 3 I CB 2.401 40.403 38.000 0.004 0.000 1.244 3 I HN 0.705 nan 8.210 nan 0.000 0.437 4 M N 3.142 122.727 119.600 -0.026 0.000 2.918 4 M HA 0.819 5.299 4.480 0.000 0.000 0.272 4 M C -2.417 173.874 176.300 -0.015 0.000 1.082 4 M CA -0.496 54.790 55.300 -0.023 0.000 0.799 4 M CB 2.004 34.587 32.600 -0.028 0.000 1.659 4 M HN 1.088 nan 8.290 nan 0.000 0.533 5 A N 1.827 124.651 122.820 0.006 0.000 2.427 5 A HA 0.760 5.080 4.320 0.000 0.000 0.298 5 A C -1.531 176.086 177.584 0.056 0.000 1.036 5 A CA -0.638 51.400 52.037 0.003 0.000 0.701 5 A CB 1.876 20.872 19.000 -0.008 0.000 1.250 5 A HN 0.829 nan 8.150 nan 0.000 0.412 6 V N 1.881 121.818 119.914 0.038 0.000 2.495 6 V HA 0.686 4.806 4.120 0.000 0.000 0.298 6 V C 0.561 176.676 176.094 0.036 0.000 1.031 6 V CA -0.305 62.048 62.300 0.090 0.000 0.871 6 V CB 1.753 33.651 31.823 0.125 0.000 0.988 6 V HN 1.062 nan 8.190 nan 0.000 0.432 7 T N 2.449 117.083 114.554 0.134 0.000 2.882 7 T HA 0.798 5.148 4.350 0.000 0.000 0.287 7 T C -0.600 174.291 174.700 0.318 0.000 0.992 7 T CA -0.334 61.879 62.100 0.189 0.000 1.076 7 T CB 1.332 70.304 68.868 0.173 0.000 0.961 7 T HN 0.872 nan 8.240 nan 0.000 0.490 8 F N 0.209 120.182 119.950 0.037 0.000 3.016 8 F HA 0.613 5.140 4.527 0.000 0.000 0.324 8 F C 1.011 176.799 175.800 -0.019 0.000 1.196 8 F CA -2.262 55.739 58.000 0.001 0.000 0.929 8 F CB 0.786 39.778 39.000 -0.014 0.000 1.440 8 F HN 0.703 nan 8.300 nan 0.000 0.505 9 K N 0.543 120.650 120.400 -0.489 0.000 2.007 9 K HA -0.338 3.982 4.320 0.000 0.000 0.231 9 K C 1.524 177.791 176.600 -0.554 0.000 1.044 9 K CA 2.897 58.845 56.287 -0.566 0.000 0.996 9 K CB -0.802 31.313 32.500 -0.641 0.000 0.738 9 K HN 0.816 nan 8.250 nan 0.000 0.447 10 D N -1.462 118.379 120.400 -0.931 0.000 2.077 10 D HA -0.077 4.563 4.640 0.000 0.000 0.197 10 D C 1.380 177.565 176.300 -0.192 0.000 0.983 10 D CA 2.120 55.844 54.000 -0.460 0.000 0.841 10 D CB 0.093 40.657 40.800 -0.394 0.000 0.992 10 D HN 0.500 nan 8.370 nan 0.000 0.450 11 G N -0.185 108.683 108.800 0.113 0.000 3.038 11 G HA2 0.386 4.346 3.960 0.000 0.000 0.168 11 G HA3 0.386 4.346 3.960 0.000 0.000 0.168 11 G C -0.752 174.396 174.900 0.413 0.000 1.559 11 G CA 0.569 45.808 45.100 0.231 0.000 0.990 11 G HN 0.394 nan 8.290 nan 0.000 0.765 12 V N 0.286 120.311 119.914 0.185 0.000 3.178 12 V HA 0.727 4.847 4.120 0.000 0.000 0.302 12 V C -1.804 174.150 176.094 -0.233 0.000 1.262 12 V CA -0.887 61.389 62.300 -0.041 0.000 1.030 12 V CB 2.144 33.985 31.823 0.031 0.000 1.074 12 V HN 0.484 nan 8.190 nan 0.000 0.438 13 I N 5.523 125.910 120.570 -0.305 0.000 2.533 13 I HA 0.554 4.724 4.170 0.000 0.000 0.290 13 I C -1.312 174.707 176.117 -0.164 0.000 1.056 13 I CA -0.839 60.293 61.300 -0.280 0.000 1.057 13 I CB 1.833 39.615 38.000 -0.364 0.000 1.240 13 I HN 0.535 nan 8.210 nan 0.000 0.423 14 L N 3.787 124.924 121.223 -0.144 0.000 2.362 14 L HA 1.077 5.417 4.340 0.000 0.000 0.275 14 L C -0.124 176.685 176.870 -0.101 0.000 0.998 14 L CA -0.227 54.562 54.840 -0.086 0.000 0.820 14 L CB 1.464 43.502 42.059 -0.035 0.000 1.270 14 L HN 0.616 nan 8.230 nan 0.000 0.415 15 G N 0.974 109.723 108.800 -0.085 0.000 2.733 15 G HA2 1.001 4.961 3.960 0.000 0.000 0.288 15 G HA3 1.001 4.961 3.960 0.000 0.000 0.288 15 G C -1.694 173.161 174.900 -0.075 0.000 1.373 15 G CA -0.518 44.521 45.100 -0.102 0.000 0.895 15 G HN 1.238 nan 8.290 nan 0.000 0.479 16 A N 0.201 122.969 122.820 -0.086 0.000 2.586 16 A HA 0.554 4.875 4.320 0.000 0.000 0.298 16 A C -0.321 177.217 177.584 -0.077 0.000 1.013 16 A CA 0.023 52.020 52.037 -0.067 0.000 0.707 16 A CB 0.441 19.423 19.000 -0.030 0.000 1.276 16 A HN 1.324 nan 8.150 nan 0.000 0.414 17 D N 1.333 121.686 120.400 -0.079 0.000 1.918 17 D HA 0.208 4.848 4.640 0.000 0.000 0.238 17 D C 1.216 177.488 176.300 -0.048 0.000 1.240 17 D CA 1.020 54.972 54.000 -0.079 0.000 0.940 17 D CB 0.064 40.816 40.800 -0.080 0.000 1.481 17 D HN 1.098 nan 8.370 nan 0.000 0.541 18 S N -3.508 112.173 115.700 -0.033 0.000 2.651 18 S HA 0.067 4.538 4.470 0.000 0.000 0.259 18 S C 0.736 175.328 174.600 -0.013 0.000 1.073 18 S CA -0.469 57.721 58.200 -0.017 0.000 1.090 18 S CB -0.097 63.097 63.200 -0.010 0.000 1.042 18 S HN 0.595 nan 8.310 nan 0.000 0.581 19 R N 2.814 123.304 120.500 -0.017 0.000 2.489 19 R HA 0.352 4.692 4.340 0.000 0.000 0.287 19 R C -0.887 175.403 176.300 -0.017 0.000 1.053 19 R CA 1.034 57.121 56.100 -0.022 0.000 1.036 19 R CB 0.231 30.517 30.300 -0.024 0.000 0.966 19 R HN 0.366 nan 8.270 nan 0.000 0.432 20 T N 0.915 115.455 114.554 -0.024 0.000 3.008 20 T HA 0.194 4.544 4.350 0.000 0.000 0.328 20 T C -0.079 174.608 174.700 -0.023 0.000 1.020 20 T CA -0.818 61.276 62.100 -0.011 0.000 1.043 20 T CB 1.304 70.171 68.868 -0.002 0.000 1.010 20 T HN 0.630 nan 8.240 nan 0.000 0.466 21 T N 0.230 114.778 114.554 -0.009 0.000 2.922 21 T HA 0.671 5.021 4.350 0.000 0.000 0.285 21 T C 0.227 174.949 174.700 0.036 0.000 1.005 21 T CA -0.394 61.703 62.100 -0.004 0.000 1.061 21 T CB 1.339 70.211 68.868 0.006 0.000 1.007 21 T HN 1.010 nan 8.240 nan 0.000 0.502 22 T N -0.226 114.373 114.554 0.074 0.000 3.038 22 T HA 0.628 4.978 4.350 0.000 0.000 0.344 22 T C 0.773 175.545 174.700 0.121 0.000 1.054 22 T CA 0.264 62.425 62.100 0.102 0.000 1.092 22 T CB 0.059 69.010 68.868 0.138 0.000 1.031 22 T HN 1.917 nan 8.240 nan 0.000 0.482 23 G N 2.819 111.667 108.800 0.081 0.000 2.498 23 G HA2 0.074 4.034 3.960 0.000 0.000 0.251 23 G HA3 0.074 4.034 3.960 0.000 0.000 0.251 23 G C 0.745 175.694 174.900 0.081 0.000 1.170 23 G CA -0.129 45.018 45.100 0.077 0.000 0.944 23 G HN 1.787 nan 8.290 nan 0.000 0.567 24 A N -0.781 122.096 122.820 0.094 0.000 2.379 24 A HA 0.610 4.930 4.320 0.000 0.000 0.236 24 A C 0.414 178.068 177.584 0.117 0.000 1.272 24 A CA 1.057 53.143 52.037 0.082 0.000 0.886 24 A CB -0.114 18.927 19.000 0.067 0.000 0.962 24 A HN 1.578 nan 8.150 nan 0.000 0.504 25 Y N -0.120 120.188 120.300 0.014 0.000 2.352 25 Y HA 0.597 5.147 4.550 0.000 0.000 0.326 25 Y C -0.332 175.577 175.900 0.015 0.000 1.166 25 Y CA -1.434 56.674 58.100 0.013 0.000 1.182 25 Y CB 0.778 39.245 38.460 0.011 0.000 1.216 25 Y HN 0.104 nan 8.280 nan 0.000 0.474 26 I N 6.728 126.796 120.570 -0.837 0.000 2.307 26 I HA 0.271 4.441 4.170 0.000 0.000 0.287 26 I C 0.938 176.587 176.117 -0.780 0.000 1.054 26 I CA -0.187 60.762 61.300 -0.586 0.000 1.218 26 I CB 1.052 38.827 38.000 -0.375 0.000 1.398 26 I HN 0.910 nan 8.210 nan 0.000 0.475 27 A N 5.368 127.996 122.820 -0.321 0.000 1.933 27 A HA -0.120 4.201 4.320 0.000 0.000 0.218 27 A C 1.056 178.611 177.584 -0.048 0.000 1.175 27 A CA 1.534 53.544 52.037 -0.045 0.000 0.628 27 A CB -0.127 18.920 19.000 0.079 0.000 0.814 27 A HN 0.710 nan 8.150 nan 0.000 0.444 28 N N -1.474 117.180 118.700 -0.076 0.000 2.324 28 N HA 0.263 5.003 4.740 0.000 0.000 0.285 28 N C -0.355 175.120 175.510 -0.058 0.000 1.076 28 N CA -0.416 52.609 53.050 -0.041 0.000 0.864 28 N CB 1.388 39.871 38.487 -0.006 0.000 1.632 28 N HN 0.327 nan 8.380 nan 0.000 0.478 29 R N 0.724 121.198 120.500 -0.043 0.000 2.577 29 R HA 0.306 4.646 4.340 0.000 0.000 0.344 29 R C -0.175 176.122 176.300 -0.005 0.000 1.037 29 R CA -0.225 55.855 56.100 -0.034 0.000 1.102 29 R CB -0.234 30.042 30.300 -0.040 0.000 1.313 29 R HN 0.150 nan 8.270 nan 0.000 0.561 30 V N -2.357 117.557 119.914 0.000 0.000 2.786 30 V HA 0.342 4.462 4.120 0.000 0.000 0.326 30 V C -0.614 175.485 176.094 0.009 0.000 1.185 30 V CA -0.681 61.625 62.300 0.010 0.000 1.355 30 V CB 0.555 32.392 31.823 0.023 0.000 1.275 30 V HN 0.075 nan 8.190 nan 0.000 0.611 31 T N 1.272 115.829 114.554 0.005 0.000 2.897 31 T HA 0.314 4.664 4.350 0.000 0.000 0.294 31 T C -0.018 174.690 174.700 0.014 0.000 1.004 31 T CA 0.329 62.435 62.100 0.011 0.000 1.106 31 T CB 1.501 70.375 68.868 0.009 0.000 0.949 31 T HN 0.595 nan 8.240 nan 0.000 0.520 32 D N 2.259 122.675 120.400 0.026 0.000 2.767 32 D HA 0.096 4.736 4.640 0.000 0.000 0.241 32 D C 0.637 176.968 176.300 0.053 0.000 1.187 32 D CA -0.369 53.655 54.000 0.041 0.000 0.999 32 D CB 0.102 40.934 40.800 0.054 0.000 1.042 32 D HN 0.401 nan 8.370 nan 0.000 0.510 33 K N 1.335 121.760 120.400 0.042 0.000 2.699 33 K HA 0.041 4.361 4.320 0.000 0.000 0.205 33 K C 0.327 176.974 176.600 0.079 0.000 1.008 33 K CA 0.279 56.596 56.287 0.051 0.000 1.100 33 K CB 0.231 32.751 32.500 0.033 0.000 0.878 33 K HN 0.356 nan 8.250 nan 0.000 0.496 34 L N 2.021 123.314 121.223 0.117 0.000 2.445 34 L HA 0.111 4.451 4.340 0.000 0.000 0.252 34 L C 0.117 177.132 176.870 0.242 0.000 1.105 34 L CA -0.619 54.345 54.840 0.206 0.000 0.943 34 L CB 1.005 43.207 42.059 0.238 0.000 1.277 34 L HN 0.081 nan 8.230 nan 0.000 0.465 35 T N -1.389 113.236 114.554 0.119 0.000 2.907 35 T HA 0.287 4.637 4.350 0.000 0.000 0.298 35 T C 0.103 174.655 174.700 -0.247 0.000 1.017 35 T CA -0.709 61.370 62.100 -0.035 0.000 1.118 35 T CB 1.815 70.688 68.868 0.008 0.000 0.948 35 T HN 0.381 nan 8.240 nan 0.000 0.531 36 R N 2.745 122.829 120.500 -0.694 0.000 2.295 36 R HA 0.383 4.723 4.340 0.000 0.000 0.324 36 R C 0.441 176.429 176.300 -0.519 0.000 0.968 36 R CA -0.609 54.763 56.100 -1.214 0.000 0.837 36 R CB 1.321 30.196 30.300 -2.375 0.000 1.133 36 R HN 0.706 nan 8.270 nan 0.000 0.450 37 V N 0.782 120.536 119.914 -0.267 0.000 3.660 37 V HA 0.332 4.452 4.120 0.000 0.000 0.276 37 V C -0.204 175.921 176.094 0.052 0.000 1.317 37 V CA 0.348 62.624 62.300 -0.040 0.000 1.097 37 V CB -0.813 31.081 31.823 0.118 0.000 0.863 37 V HN 0.876 nan 8.190 nan 0.000 0.438 38 H N -1.408 117.568 119.070 -0.158 0.000 3.020 38 H HA 0.298 4.854 4.556 0.000 0.000 0.303 38 H C 0.212 175.561 175.328 0.035 0.000 1.332 38 H CA -0.278 55.739 56.048 -0.053 0.000 1.282 38 H CB 1.146 30.904 29.762 -0.006 0.000 1.928 38 H HN -0.008 nan 8.280 nan 0.000 0.519 39 D N 1.297 121.451 120.400 -0.410 0.000 2.412 39 D HA -0.222 4.418 4.640 0.000 0.000 0.191 39 D C 0.824 177.232 176.300 0.180 0.000 1.019 39 D CA 2.087 56.011 54.000 -0.128 0.000 0.866 39 D CB 0.254 40.875 40.800 -0.299 0.000 0.966 39 D HN 0.323 nan 8.370 nan 0.000 0.459 40 K N -0.505 119.995 120.400 0.167 0.000 2.373 40 K HA 0.198 4.518 4.320 0.000 0.000 0.202 40 K C -0.234 176.569 176.600 0.339 0.000 1.025 40 K CA -0.055 56.393 56.287 0.269 0.000 1.115 40 K CB 1.238 33.857 32.500 0.199 0.000 0.858 40 K HN 0.235 nan 8.250 nan 0.000 0.525 41 I N 0.709 121.506 120.570 0.377 0.000 2.382 41 I HA 0.271 4.441 4.170 0.000 0.000 0.285 41 I C -0.756 175.552 176.117 0.319 0.000 1.007 41 I CA -0.579 60.914 61.300 0.321 0.000 1.142 41 I CB 0.667 38.804 38.000 0.228 0.000 1.289 41 I HN -0.082 nan 8.210 nan 0.000 0.453 42 W N 5.868 127.201 121.300 0.056 0.000 2.967 42 W HA 0.697 5.357 4.660 0.000 0.000 0.342 42 W C -0.300 176.216 176.519 -0.005 0.000 1.162 42 W CA -0.372 56.997 57.345 0.040 0.000 1.085 42 W CB 1.639 31.114 29.460 0.026 0.000 1.460 42 W HN 0.663 nan 8.180 nan 0.000 0.584 43 C N -0.067 119.363 119.300 0.216 0.000 3.239 43 C HA 0.810 5.270 4.460 0.000 0.000 0.317 43 C C -0.535 174.526 174.990 0.119 0.000 1.310 43 C CA -1.371 57.694 59.018 0.078 0.000 1.371 43 C CB 0.406 28.099 27.740 -0.077 0.000 1.714 43 C HN 0.947 nan 8.230 nan 0.000 0.473 44 C N 1.841 121.185 119.300 0.072 0.000 2.301 44 C HA 0.800 5.260 4.460 0.000 0.000 0.323 44 C C 0.211 175.245 174.990 0.073 0.000 1.265 44 C CA -0.660 58.404 59.018 0.078 0.000 1.503 44 C CB -0.341 27.430 27.740 0.051 0.000 2.195 44 C HN 1.068 nan 8.230 nan 0.000 0.477 45 R N 2.456 123.009 120.500 0.087 0.000 2.543 45 R HA 0.596 4.936 4.340 0.000 0.000 0.277 45 R C 0.374 176.713 176.300 0.065 0.000 1.074 45 R CA 0.283 56.437 56.100 0.091 0.000 1.076 45 R CB 0.858 31.211 30.300 0.089 0.000 0.993 45 R HN 0.903 nan 8.270 nan 0.000 0.459 46 S N 0.524 116.264 115.700 0.067 0.000 2.685 46 S HA 0.747 5.217 4.470 0.000 0.000 0.282 46 S C 0.119 174.751 174.600 0.052 0.000 1.159 46 S CA 0.184 58.415 58.200 0.052 0.000 0.833 46 S CB 1.630 64.859 63.200 0.048 0.000 1.151 46 S HN 0.981 nan 8.310 nan 0.000 0.485 47 G N 1.796 110.622 108.800 0.043 0.000 2.528 47 G HA2 -0.198 3.762 3.960 0.000 0.000 0.262 47 G HA3 -0.198 3.762 3.960 0.000 0.000 0.262 47 G C 0.456 175.377 174.900 0.035 0.000 1.200 47 G CA 0.307 45.430 45.100 0.039 0.000 0.951 47 G HN 1.942 nan 8.290 nan 0.000 0.566 48 S N 0.187 115.905 115.700 0.032 0.000 2.592 48 S HA 0.538 5.008 4.470 0.000 0.000 0.256 48 S C 1.578 176.195 174.600 0.029 0.000 1.369 48 S CA 1.061 59.277 58.200 0.027 0.000 0.984 48 S CB 0.749 63.961 63.200 0.021 0.000 0.919 48 S HN 2.216 nan 8.310 nan 0.000 0.576 49 A N 2.478 125.313 122.820 0.024 0.000 2.383 49 A HA 0.582 4.902 4.320 0.000 0.000 0.225 49 A C 2.381 179.976 177.584 0.019 0.000 1.946 49 A CA 0.805 52.857 52.037 0.024 0.000 0.739 49 A CB -1.636 17.378 19.000 0.024 0.000 1.405 49 A HN 1.536 nan 8.150 nan 0.000 0.548 50 A N 0.138 122.966 122.820 0.014 0.000 2.001 50 A HA -0.337 3.983 4.320 0.000 0.000 0.224 50 A C 1.676 179.260 177.584 0.000 0.000 1.203 50 A CA 2.658 54.699 52.037 0.006 0.000 0.667 50 A CB -1.041 17.961 19.000 0.004 0.000 0.823 50 A HN 0.576 nan 8.150 nan 0.000 0.473 51 D N -0.964 119.437 120.400 0.003 0.000 2.083 51 D HA -0.122 4.518 4.640 0.000 0.000 0.199 51 D C 2.484 178.781 176.300 -0.004 0.000 0.980 51 D CA 2.683 56.681 54.000 -0.003 0.000 0.851 51 D CB -1.078 39.724 40.800 0.003 0.000 0.997 51 D HN 0.598 nan 8.370 nan 0.000 0.449 52 T N -0.240 114.324 114.554 0.016 0.000 2.620 52 T HA -0.312 4.038 4.350 0.000 0.000 0.267 52 T C 1.901 176.612 174.700 0.018 0.000 1.044 52 T CA 2.112 64.233 62.100 0.034 0.000 1.161 52 T CB -0.646 68.261 68.868 0.065 0.000 0.862 52 T HN 0.183 nan 8.240 nan 0.000 0.438 53 Q N 1.111 120.921 119.800 0.016 0.000 2.029 53 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 53 Q C 2.890 178.880 176.000 -0.017 0.000 0.999 53 Q CA 2.025 57.832 55.803 0.007 0.000 0.857 53 Q CB -0.668 28.073 28.738 0.005 0.000 0.926 53 Q HN 0.805 nan 8.270 nan 0.000 0.415 54 A N 0.506 123.309 122.820 -0.028 0.000 1.969 54 A HA -0.144 4.176 4.320 0.000 0.000 0.218 54 A C 1.985 179.522 177.584 -0.079 0.000 1.169 54 A CA 0.898 52.906 52.037 -0.049 0.000 0.635 54 A CB -0.567 18.405 19.000 -0.047 0.000 0.810 54 A HN 0.309 nan 8.150 nan 0.000 0.445 55 I N -0.287 120.224 120.570 -0.097 0.000 2.076 55 I HA -0.322 3.848 4.170 0.000 0.000 0.237 55 I C 3.057 179.032 176.117 -0.237 0.000 1.059 55 I CA 1.160 62.349 61.300 -0.185 0.000 1.317 55 I CB -0.664 37.197 38.000 -0.233 0.000 1.037 55 I HN 0.376 nan 8.210 nan 0.000 0.398 56 A N 0.971 123.681 122.820 -0.184 0.000 1.870 56 A HA -0.372 3.948 4.320 0.000 0.000 0.219 56 A C 1.894 179.439 177.584 -0.065 0.000 1.224 56 A CA 2.783 54.764 52.037 -0.094 0.000 0.650 56 A CB -1.196 17.825 19.000 0.034 0.000 0.836 56 A HN 0.458 nan 8.150 nan 0.000 0.454 57 D N -0.432 119.939 120.400 -0.048 0.000 2.200 57 D HA -0.205 4.435 4.640 0.000 0.000 0.192 57 D C 1.689 177.975 176.300 -0.024 0.000 1.008 57 D CA 1.788 55.768 54.000 -0.033 0.000 0.872 57 D CB -0.318 40.456 40.800 -0.043 0.000 0.923 57 D HN 0.594 nan 8.370 nan 0.000 0.447 58 I N -0.344 120.188 120.570 -0.064 0.000 2.235 58 I HA -0.184 3.987 4.170 0.000 0.000 0.241 58 I C 2.287 178.435 176.117 0.052 0.000 1.085 58 I CA 0.377 61.641 61.300 -0.060 0.000 1.378 58 I CB -0.119 37.825 38.000 -0.094 0.000 1.076 58 I HN -0.091 nan 8.210 nan 0.000 0.415 59 V N 0.765 120.667 119.914 -0.019 0.000 2.317 59 V HA -0.385 3.736 4.120 0.000 0.000 0.251 59 V C 2.431 178.594 176.094 0.116 0.000 1.065 59 V CA 2.244 64.562 62.300 0.031 0.000 1.049 59 V CB -0.928 30.777 31.823 -0.196 0.000 0.651 59 V HN 0.525 nan 8.190 nan 0.000 0.450 60 Q N -0.680 119.165 119.800 0.074 0.000 1.948 60 Q HA -0.304 4.036 4.340 0.000 0.000 0.205 60 Q C 2.269 178.312 176.000 0.072 0.000 0.992 60 Q CA 2.592 58.435 55.803 0.067 0.000 0.849 60 Q CB -0.501 28.259 28.738 0.036 0.000 0.918 60 Q HN 0.701 nan 8.270 nan 0.000 0.421 61 Y N 0.898 121.158 120.300 -0.066 0.000 2.038 61 Y HA -0.437 4.113 4.550 0.000 0.000 0.266 61 Y C 2.245 178.077 175.900 -0.112 0.000 1.220 61 Y CA 2.594 60.621 58.100 -0.120 0.000 1.107 61 Y CB -0.774 37.557 38.460 -0.215 0.000 0.932 61 Y HN 0.395 nan 8.280 nan 0.000 0.500 62 H N 0.051 119.217 119.070 0.161 0.000 2.267 62 H HA -0.206 4.350 4.556 0.000 0.000 0.297 62 H C 2.504 177.794 175.328 -0.064 0.000 1.080 62 H CA 2.173 58.248 56.048 0.046 0.000 1.278 62 H CB -0.780 29.069 29.762 0.146 0.000 1.365 62 H HN 0.418 nan 8.280 nan 0.000 0.489 63 L N 0.569 121.839 121.223 0.079 0.000 2.021 63 L HA -0.203 4.137 4.340 0.000 0.000 0.215 63 L C 2.631 179.427 176.870 -0.124 0.000 1.074 63 L CA 1.547 56.333 54.840 -0.089 0.000 0.760 63 L CB -0.533 41.412 42.059 -0.190 0.000 0.889 63 L HN 0.294 nan 8.230 nan 0.000 0.433 64 E N 0.623 120.755 120.200 -0.114 0.000 2.160 64 E HA -0.242 4.108 4.350 0.000 0.000 0.195 64 E C 2.073 178.582 176.600 -0.152 0.000 0.991 64 E CA 1.244 57.584 56.400 -0.100 0.000 0.810 64 E CB 0.020 29.657 29.700 -0.105 0.000 0.742 64 E HN 0.346 nan 8.360 nan 0.000 0.466 65 L N 0.231 121.311 121.223 -0.239 0.000 2.509 65 L HA -0.002 4.338 4.340 0.000 0.000 0.222 65 L C 1.808 178.567 176.870 -0.185 0.000 1.123 65 L CA 0.688 55.369 54.840 -0.264 0.000 0.856 65 L CB -0.333 41.480 42.059 -0.409 0.000 0.985 65 L HN 0.072 nan 8.230 nan 0.000 0.456 66 Y N 0.266 120.418 120.300 -0.248 0.000 2.144 66 Y HA -0.159 4.391 4.550 0.000 0.000 0.279 66 Y C 2.746 178.510 175.900 -0.226 0.000 1.099 66 Y CA 2.294 60.232 58.100 -0.269 0.000 1.087 66 Y CB -0.939 37.445 38.460 -0.127 0.000 1.007 66 Y HN 0.343 nan 8.280 nan 0.000 0.482 67 T N -1.030 113.688 114.554 0.273 0.000 2.653 67 T HA -0.342 4.008 4.350 0.000 0.000 0.267 67 T C 2.096 176.837 174.700 0.069 0.000 1.037 67 T CA 2.667 64.880 62.100 0.188 0.000 1.159 67 T CB -1.607 67.327 68.868 0.110 0.000 0.859 67 T HN 0.523 nan 8.240 nan 0.000 0.449 68 S N 2.090 117.782 115.700 -0.013 0.000 2.484 68 S HA -0.263 4.207 4.470 0.000 0.000 0.250 68 S C 1.893 176.437 174.600 -0.093 0.000 0.995 68 S CA 1.612 59.778 58.200 -0.057 0.000 0.967 68 S CB -0.668 62.473 63.200 -0.099 0.000 0.752 68 S HN 1.008 nan 8.310 nan 0.000 0.517 69 Q N -2.501 117.200 119.800 -0.165 0.000 2.024 69 Q HA 0.206 4.546 4.340 0.000 0.000 0.227 69 Q C 0.038 176.083 176.000 0.075 0.000 0.720 69 Q CA -0.318 55.390 55.803 -0.159 0.000 0.884 69 Q CB 0.135 28.656 28.738 -0.361 0.000 1.212 69 Q HN 0.541 nan 8.270 nan 0.000 0.450 70 Y N 1.494 121.720 120.300 -0.125 0.000 2.682 70 Y HA 0.573 5.123 4.550 0.000 0.000 0.251 70 Y C 0.896 176.835 175.900 0.065 0.000 1.172 70 Y CA -0.328 57.664 58.100 -0.179 0.000 1.186 70 Y CB 0.900 38.953 38.460 -0.677 0.000 1.216 70 Y HN 0.298 nan 8.280 nan 0.000 0.540 71 G N 0.821 109.766 108.800 0.242 0.000 2.846 71 G HA2 -0.234 3.726 3.960 0.000 0.000 0.660 71 G HA3 -0.234 3.726 3.960 0.000 0.000 0.660 71 G C 0.144 175.217 174.900 0.288 0.000 1.464 71 G CA -0.338 44.895 45.100 0.222 0.000 0.891 71 G HN 0.577 nan 8.290 nan 0.000 0.552 72 T N 1.030 115.693 114.554 0.182 0.000 2.866 72 T HA 0.445 4.795 4.350 0.000 0.000 0.293 72 T C -0.975 173.745 174.700 0.034 0.000 1.005 72 T CA 0.263 62.439 62.100 0.126 0.000 1.162 72 T CB 0.842 69.804 68.868 0.156 0.000 0.968 72 T HN 0.769 nan 8.240 nan 0.000 0.530 73 P HA 0.233 nan 4.420 nan 0.000 0.278 73 P C 0.411 177.599 177.300 -0.188 0.000 1.238 73 P CA -0.606 62.219 63.100 -0.458 0.000 0.794 73 P CB 1.141 32.206 31.700 -1.058 0.000 0.955 74 S N 1.855 117.486 115.700 -0.115 0.000 2.629 74 S HA 0.055 4.525 4.470 0.000 0.000 0.250 74 S C 1.153 175.750 174.600 -0.005 0.000 1.318 74 S CA 0.732 58.916 58.200 -0.027 0.000 0.970 74 S CB -1.103 62.103 63.200 0.010 0.000 0.996 74 S HN 0.530 nan 8.310 nan 0.000 0.563 75 T N -0.213 114.385 114.554 0.073 0.000 3.038 75 T HA 0.196 4.546 4.350 0.000 0.000 0.244 75 T C 1.724 176.575 174.700 0.252 0.000 1.016 75 T CA 0.550 62.748 62.100 0.164 0.000 1.098 75 T CB -0.373 68.605 68.868 0.184 0.000 0.954 75 T HN 0.735 nan 8.240 nan 0.000 0.469 76 E N 1.110 121.436 120.200 0.211 0.000 2.153 76 E HA -0.162 4.188 4.350 0.000 0.000 0.194 76 E C 1.804 178.320 176.600 -0.140 0.000 0.988 76 E CA 1.285 57.648 56.400 -0.062 0.000 0.811 76 E CB -0.008 29.698 29.700 0.010 0.000 0.746 76 E HN 0.305 nan 8.360 nan 0.000 0.466 77 T N 0.523 115.047 114.554 -0.050 0.000 2.643 77 T HA -0.156 4.194 4.350 0.000 0.000 0.264 77 T C 1.864 176.533 174.700 -0.051 0.000 1.045 77 T CA 1.608 63.673 62.100 -0.058 0.000 1.155 77 T CB -0.447 68.362 68.868 -0.098 0.000 0.863 77 T HN 0.381 nan 8.240 nan 0.000 0.420 78 A N 1.597 124.397 122.820 -0.033 0.000 1.892 78 A HA -0.029 4.291 4.320 0.000 0.000 0.218 78 A C 2.559 180.200 177.584 0.094 0.000 1.188 78 A CA 2.167 54.231 52.037 0.045 0.000 0.631 78 A CB -1.197 17.840 19.000 0.062 0.000 0.822 78 A HN 0.550 nan 8.150 nan 0.000 0.447 79 A N -1.281 121.523 122.820 -0.025 0.000 2.178 79 A HA 0.027 4.347 4.320 0.000 0.000 0.218 79 A C 2.272 179.821 177.584 -0.058 0.000 1.157 79 A CA 1.903 53.884 52.037 -0.094 0.000 0.689 79 A CB -0.580 18.209 19.000 -0.353 0.000 0.787 79 A HN 0.539 nan 8.150 nan 0.000 0.465 80 S N -0.874 114.791 115.700 -0.058 0.000 2.371 80 S HA -0.066 4.404 4.470 0.000 0.000 0.219 80 S C 1.832 176.445 174.600 0.020 0.000 1.040 80 S CA 1.161 59.331 58.200 -0.050 0.000 0.958 80 S CB -0.385 62.775 63.200 -0.067 0.000 0.860 80 S HN 0.285 nan 8.310 nan 0.000 0.487 81 V N 1.586 121.525 119.914 0.042 0.000 2.546 81 V HA -0.164 3.956 4.120 0.000 0.000 0.254 81 V C 1.967 178.100 176.094 0.065 0.000 1.076 81 V CA 1.852 64.166 62.300 0.025 0.000 1.087 81 V CB -0.887 30.958 31.823 0.035 0.000 0.674 81 V HN 0.472 nan 8.190 nan 0.000 0.470 82 F N 0.695 120.638 119.950 -0.012 0.000 2.098 82 F HA -0.105 4.422 4.527 0.000 0.000 0.294 82 F C 2.551 178.358 175.800 0.012 0.000 1.107 82 F CA 2.042 60.049 58.000 0.011 0.000 1.234 82 F CB -0.241 38.768 39.000 0.015 0.000 1.002 82 F HN 0.029 nan 8.300 nan 0.000 0.472 83 K N 0.585 121.097 120.400 0.186 0.000 2.057 83 K HA -0.184 4.136 4.320 0.000 0.000 0.206 83 K C 1.695 178.354 176.600 0.098 0.000 1.050 83 K CA 1.486 57.840 56.287 0.112 0.000 0.935 83 K CB -0.499 32.015 32.500 0.023 0.000 0.715 83 K HN 0.118 nan 8.250 nan 0.000 0.439 84 E N 1.414 121.647 120.200 0.056 0.000 2.136 84 E HA -0.188 4.162 4.350 0.000 0.000 0.202 84 E C 2.191 178.833 176.600 0.069 0.000 1.019 84 E CA 1.454 57.887 56.400 0.055 0.000 0.819 84 E CB -0.339 29.363 29.700 0.003 0.000 0.739 84 E HN 0.441 nan 8.360 nan 0.000 0.458 85 L N -0.690 120.550 121.223 0.029 0.000 2.095 85 L HA -0.113 4.227 4.340 0.000 0.000 0.204 85 L C 2.624 179.511 176.870 0.027 0.000 1.080 85 L CA 0.830 55.672 54.840 0.003 0.000 0.759 85 L CB -0.471 41.551 42.059 -0.062 0.000 0.914 85 L HN 0.126 nan 8.230 nan 0.000 0.439 86 C N -1.283 118.054 119.300 0.062 0.000 2.456 86 C HA -0.124 4.336 4.460 0.000 0.000 0.279 86 C C 2.555 177.616 174.990 0.117 0.000 1.427 86 C CA 0.067 59.135 59.018 0.084 0.000 1.778 86 C CB -0.873 26.940 27.740 0.122 0.000 1.842 86 C HN 0.482 nan 8.230 nan 0.000 0.531 87 Y N 1.930 122.232 120.300 0.004 0.000 2.186 87 Y HA 0.044 4.594 4.550 0.000 0.000 0.286 87 Y C 2.309 178.206 175.900 -0.004 0.000 1.109 87 Y CA 1.652 59.752 58.100 -0.000 0.000 1.099 87 Y CB -0.720 37.736 38.460 -0.007 0.000 1.030 87 Y HN 0.077 nan 8.280 nan 0.000 0.495 88 E N 0.506 120.696 120.200 -0.016 0.000 2.301 88 E HA -0.207 4.143 4.350 0.000 0.000 0.202 88 E C 0.573 177.098 176.600 -0.125 0.000 1.017 88 E CA 1.593 57.933 56.400 -0.100 0.000 0.831 88 E CB -0.228 29.478 29.700 0.010 0.000 0.742 88 E HN 0.438 nan 8.360 nan 0.000 0.491 89 N N -0.312 118.335 118.700 -0.088 0.000 2.282 89 N HA 0.017 4.757 4.740 0.000 0.000 0.240 89 N C 0.173 175.641 175.510 -0.070 0.000 1.182 89 N CA 0.058 53.065 53.050 -0.071 0.000 0.874 89 N CB 0.629 39.092 38.487 -0.040 0.000 1.126 89 N HN 0.236 nan 8.380 nan 0.000 0.516 90 K N 0.121 120.458 120.400 -0.105 0.000 2.520 90 K HA -0.085 4.235 4.320 0.000 0.000 0.197 90 K C 0.500 177.067 176.600 -0.055 0.000 1.044 90 K CA 1.154 57.399 56.287 -0.070 0.000 0.938 90 K CB 0.141 32.582 32.500 -0.098 0.000 0.767 90 K HN 0.104 nan 8.250 nan 0.000 0.481 91 D N 1.319 121.681 120.400 -0.063 0.000 2.240 91 D HA -0.040 4.600 4.640 0.000 0.000 0.206 91 D C 0.486 176.767 176.300 -0.031 0.000 0.963 91 D CA 0.741 54.713 54.000 -0.047 0.000 0.863 91 D CB 0.079 40.848 40.800 -0.053 0.000 0.973 91 D HN 0.413 nan 8.370 nan 0.000 0.501 92 N N 0.533 119.215 118.700 -0.030 0.000 2.351 92 N HA 0.196 4.936 4.740 0.000 0.000 0.254 92 N C -0.275 175.225 175.510 -0.016 0.000 1.241 92 N CA 0.053 53.090 53.050 -0.021 0.000 0.883 92 N CB 1.764 40.237 38.487 -0.024 0.000 1.202 92 N HN 0.135 nan 8.380 nan 0.000 0.512 93 L N 0.245 121.461 121.223 -0.012 0.000 2.422 93 L HA 0.490 4.830 4.340 0.000 0.000 0.264 93 L C -0.693 176.182 176.870 0.008 0.000 0.984 93 L CA -0.463 54.376 54.840 -0.002 0.000 0.819 93 L CB 2.555 44.614 42.059 -0.001 0.000 1.330 93 L HN -0.156 nan 8.230 nan 0.000 0.410 94 T N 1.893 116.457 114.554 0.016 0.000 3.009 94 T HA 0.672 5.022 4.350 0.000 0.000 0.346 94 T C -0.499 174.222 174.700 0.035 0.000 1.092 94 T CA -0.466 61.648 62.100 0.023 0.000 1.080 94 T CB 1.363 70.242 68.868 0.019 0.000 1.037 94 T HN 0.618 nan 8.240 nan 0.000 0.487 95 A N 1.488 124.337 122.820 0.048 0.000 2.393 95 A HA 0.849 5.169 4.320 0.000 0.000 0.306 95 A C 0.995 178.625 177.584 0.077 0.000 1.050 95 A CA -0.649 51.429 52.037 0.069 0.000 0.724 95 A CB 1.462 20.513 19.000 0.086 0.000 1.248 95 A HN 0.757 nan 8.150 nan 0.000 0.424 96 G N 1.115 109.961 108.800 0.077 0.000 2.559 96 G HA2 0.367 4.327 3.960 0.000 0.000 0.209 96 G HA3 0.367 4.327 3.960 0.000 0.000 0.209 96 G C 0.732 175.681 174.900 0.083 0.000 1.151 96 G CA 0.574 45.716 45.100 0.070 0.000 0.824 96 G HN 1.572 nan 8.290 nan 0.000 0.543 97 I N 0.737 121.369 120.570 0.104 0.000 2.749 97 I HA -0.248 3.922 4.170 0.000 0.000 0.127 97 I C -0.669 175.471 176.117 0.039 0.000 0.884 97 I CA -0.253 61.113 61.300 0.110 0.000 2.784 97 I CB -0.064 38.080 38.000 0.239 0.000 0.569 97 I HN 0.148 nan 8.210 nan 0.000 0.352 98 I N 7.668 128.235 120.570 -0.004 0.000 2.406 98 I HA 0.435 4.605 4.170 0.000 0.000 0.290 98 I C -0.507 175.555 176.117 -0.092 0.000 0.999 98 I CA -0.983 60.300 61.300 -0.029 0.000 1.124 98 I CB 1.617 39.611 38.000 -0.009 0.000 1.289 98 I HN 0.318 nan 8.210 nan 0.000 0.441 99 V N 5.584 125.432 119.914 -0.111 0.000 2.513 99 V HA 0.819 4.939 4.120 0.000 0.000 0.299 99 V C -0.028 176.054 176.094 -0.021 0.000 1.035 99 V CA -0.415 61.799 62.300 -0.142 0.000 0.889 99 V CB 1.628 33.298 31.823 -0.255 0.000 0.988 99 V HN 0.826 nan 8.190 nan 0.000 0.440 100 A N 3.151 125.977 122.820 0.010 0.000 2.486 100 A HA 0.989 5.309 4.320 0.000 0.000 0.300 100 A C -0.265 177.374 177.584 0.092 0.000 1.048 100 A CA -0.049 52.001 52.037 0.022 0.000 0.696 100 A CB 2.098 21.108 19.000 0.017 0.000 1.278 100 A HN 1.305 nan 8.150 nan 0.000 0.405 101 G N -0.431 108.418 108.800 0.080 0.000 2.720 101 G HA2 0.535 4.495 3.960 0.000 0.000 0.295 101 G HA3 0.535 4.495 3.960 0.000 0.000 0.295 101 G C -2.090 172.908 174.900 0.164 0.000 1.437 101 G CA -0.453 44.735 45.100 0.146 0.000 0.886 101 G HN 1.265 nan 8.290 nan 0.000 0.509 102 Y N 1.635 121.979 120.300 0.073 0.000 2.334 102 Y HA 0.616 5.166 4.550 0.000 0.000 0.336 102 Y C -0.949 174.993 175.900 0.070 0.000 0.960 102 Y CA -1.481 56.657 58.100 0.062 0.000 1.164 102 Y CB 1.912 40.408 38.460 0.060 0.000 1.155 102 Y HN 0.547 nan 8.280 nan 0.000 0.478 103 D N 3.793 123.838 120.400 -0.591 0.000 2.256 103 D HA 0.223 4.863 4.640 0.000 0.000 0.246 103 D C 0.325 176.154 176.300 -0.784 0.000 1.042 103 D CA -0.435 53.250 54.000 -0.525 0.000 0.841 103 D CB 1.502 42.187 40.800 -0.190 0.000 1.223 103 D HN 0.613 nan 8.370 nan 0.000 0.470 104 D N 2.813 122.870 120.400 -0.572 0.000 2.127 104 D HA -0.231 4.409 4.640 0.000 0.000 0.190 104 D C 1.533 177.748 176.300 -0.142 0.000 1.000 104 D CA 1.415 55.225 54.000 -0.316 0.000 0.839 104 D CB -0.119 40.611 40.800 -0.116 0.000 0.955 104 D HN 0.557 nan 8.370 nan 0.000 0.446 105 K N 0.494 120.834 120.400 -0.100 0.000 1.975 105 K HA -0.105 4.215 4.320 0.000 0.000 0.224 105 K C 1.446 178.032 176.600 -0.022 0.000 1.038 105 K CA 1.247 57.511 56.287 -0.037 0.000 1.009 105 K CB -0.175 32.311 32.500 -0.024 0.000 0.750 105 K HN -0.059 nan 8.250 nan 0.000 0.445 106 N N 1.881 120.566 118.700 -0.024 0.000 2.717 106 N HA -0.179 4.561 4.740 0.000 0.000 0.197 106 N C 0.610 176.139 175.510 0.031 0.000 1.215 106 N CA 0.862 53.915 53.050 0.005 0.000 0.949 106 N CB -0.057 38.436 38.487 0.009 0.000 0.999 106 N HN 0.323 nan 8.380 nan 0.000 0.448 107 K N -0.623 119.808 120.400 0.051 0.000 3.733 107 K HA -0.195 4.125 4.320 0.000 0.000 0.163 107 K C -0.006 176.766 176.600 0.288 0.000 1.148 107 K CA 1.637 58.048 56.287 0.206 0.000 0.476 107 K CB -1.585 31.003 32.500 0.147 0.000 0.693 107 K HN 0.334 nan 8.250 nan 0.000 0.685 108 G N 1.935 110.895 108.800 0.266 0.000 2.687 108 G HA2 0.585 4.545 3.960 0.000 0.000 0.301 108 G HA3 0.585 4.545 3.960 0.000 0.000 0.301 108 G C -1.027 173.927 174.900 0.090 0.000 1.416 108 G CA -0.054 45.199 45.100 0.254 0.000 1.005 108 G HN 0.549 nan 8.290 nan 0.000 0.509 109 E N 0.130 120.318 120.200 -0.021 0.000 2.339 109 E HA 0.762 5.112 4.350 0.000 0.000 0.262 109 E C -1.472 174.946 176.600 -0.304 0.000 0.934 109 E CA -1.140 55.148 56.400 -0.185 0.000 0.802 109 E CB 2.919 32.430 29.700 -0.316 0.000 1.275 109 E HN 0.217 nan 8.360 nan 0.000 0.427 110 V N 1.615 121.287 119.914 -0.403 0.000 2.569 110 V HA 0.327 4.447 4.120 0.000 0.000 0.301 110 V C -1.687 174.192 176.094 -0.358 0.000 1.044 110 V CA -0.618 61.489 62.300 -0.321 0.000 0.874 110 V CB 1.015 32.776 31.823 -0.103 0.000 1.002 110 V HN 0.593 nan 8.190 nan 0.000 0.424 111 Y N 1.861 122.152 120.300 -0.014 0.000 2.446 111 Y HA 0.643 5.193 4.550 0.000 0.000 0.345 111 Y C 0.441 176.321 175.900 -0.034 0.000 0.984 111 Y CA -0.830 57.257 58.100 -0.021 0.000 1.058 111 Y CB 2.350 40.786 38.460 -0.040 0.000 1.220 111 Y HN 0.446 nan 8.280 nan 0.000 0.455 112 T N 4.615 119.265 114.554 0.159 0.000 2.833 112 T HA 0.498 4.848 4.350 0.000 0.000 0.297 112 T C -0.775 173.998 174.700 0.122 0.000 1.015 112 T CA -0.478 61.681 62.100 0.098 0.000 0.963 112 T CB -0.146 68.759 68.868 0.062 0.000 0.955 112 T HN 0.521 nan 8.240 nan 0.000 0.449 113 I N 9.466 130.087 120.570 0.084 0.000 2.282 113 I HA 0.299 4.469 4.170 0.000 0.000 0.290 113 I C -1.818 174.368 176.117 0.116 0.000 1.090 113 I CA -1.975 59.383 61.300 0.097 0.000 1.231 113 I CB 0.928 38.998 38.000 0.117 0.000 1.434 113 I HN 0.408 nan 8.210 nan 0.000 0.487 114 P HA 0.146 nan 4.420 nan 0.000 0.297 114 P C -0.501 176.860 177.300 0.102 0.000 1.307 114 P CA -0.657 62.508 63.100 0.109 0.000 0.773 114 P CB 0.971 32.739 31.700 0.114 0.000 1.265 115 L N 0.175 121.445 121.223 0.080 0.000 2.660 115 L HA 0.114 4.454 4.340 0.000 0.000 0.272 115 L C 1.844 178.763 176.870 0.081 0.000 1.194 115 L CA 2.009 56.889 54.840 0.068 0.000 0.945 115 L CB -1.476 40.611 42.059 0.046 0.000 1.212 115 L HN 0.991 nan 8.230 nan 0.000 0.490 116 G N 2.076 110.930 108.800 0.090 0.000 2.255 116 G HA2 -0.063 3.897 3.960 0.000 0.000 0.196 116 G HA3 -0.063 3.897 3.960 0.000 0.000 0.196 116 G C 0.802 175.823 174.900 0.203 0.000 0.998 116 G CA -0.130 45.042 45.100 0.119 0.000 0.656 116 G HN 1.332 nan 8.290 nan 0.000 0.490 117 G N -0.462 108.439 108.800 0.168 0.000 2.176 117 G HA2 0.024 3.984 3.960 0.000 0.000 0.252 117 G HA3 0.024 3.984 3.960 0.000 0.000 0.252 117 G C 0.246 175.195 174.900 0.081 0.000 1.024 117 G CA 0.841 46.045 45.100 0.173 0.000 0.755 117 G HN 1.894 nan 8.290 nan 0.000 0.507 118 S N -0.238 115.504 115.700 0.070 0.000 2.416 118 S HA 0.571 5.041 4.470 0.000 0.000 0.287 118 S C 0.495 174.950 174.600 -0.242 0.000 1.139 118 S CA -0.554 57.630 58.200 -0.026 0.000 1.058 118 S CB 2.267 65.579 63.200 0.188 0.000 0.967 118 S HN 0.702 nan 8.310 nan 0.000 0.495 119 V N 4.828 124.484 119.914 -0.429 0.000 2.567 119 V HA 0.412 4.532 4.120 0.000 0.000 0.289 119 V C 0.062 175.661 176.094 -0.825 0.000 1.049 119 V CA -0.428 61.608 62.300 -0.439 0.000 0.969 119 V CB 0.431 32.096 31.823 -0.262 0.000 0.995 119 V HN 0.828 nan 8.190 nan 0.000 0.471 120 H N 2.971 122.068 119.070 0.044 0.000 2.954 120 H HA 0.424 4.980 4.556 0.000 0.000 0.361 120 H C -0.839 174.577 175.328 0.148 0.000 1.122 120 H CA -0.842 55.246 56.048 0.066 0.000 1.217 120 H CB 2.396 32.175 29.762 0.028 0.000 1.776 120 H HN 0.600 nan 8.280 nan 0.000 0.533 121 K N 3.424 123.992 120.400 0.280 0.000 2.293 121 K HA 0.485 4.805 4.320 0.000 0.000 0.267 121 K C -1.332 175.330 176.600 0.103 0.000 1.010 121 K CA -0.492 55.949 56.287 0.257 0.000 0.875 121 K CB 0.500 33.207 32.500 0.344 0.000 1.106 121 K HN 0.291 nan 8.250 nan 0.000 0.450 122 L N 5.160 126.395 121.223 0.021 0.000 2.303 122 L HA 0.483 4.823 4.340 0.000 0.000 0.256 122 L C -1.878 174.989 176.870 -0.006 0.000 1.034 122 L CA -2.091 52.739 54.840 -0.016 0.000 0.832 122 L CB 1.611 43.607 42.059 -0.105 0.000 1.403 122 L HN 0.479 nan 8.230 nan 0.000 0.419 123 P HA -0.120 nan 4.420 nan 0.000 0.216 123 P C -1.346 176.085 177.300 0.219 0.000 1.153 123 P CA 1.597 64.809 63.100 0.187 0.000 0.858 123 P CB 0.069 31.959 31.700 0.316 0.000 0.789 124 Y N -4.521 115.682 120.300 -0.161 0.000 2.641 124 Y HA 0.746 5.296 4.550 0.000 0.000 0.333 124 Y C -1.734 174.071 175.900 -0.159 0.000 1.174 124 Y CA -2.576 55.429 58.100 -0.157 0.000 1.057 124 Y CB 0.252 38.587 38.460 -0.209 0.000 1.322 124 Y HN -0.081 nan 8.280 nan 0.000 0.457 125 A N 2.410 125.085 122.820 -0.242 0.000 2.515 125 A HA 0.907 5.227 4.320 0.000 0.000 0.296 125 A C -1.414 176.057 177.584 -0.187 0.000 1.094 125 A CA -0.573 51.278 52.037 -0.310 0.000 0.718 125 A CB 1.566 20.470 19.000 -0.161 0.000 1.307 125 A HN 1.460 nan 8.150 nan 0.000 0.408 126 I N -1.746 118.702 120.570 -0.204 0.000 2.534 126 I HA 0.831 5.001 4.170 0.000 0.000 0.286 126 I C -0.487 175.597 176.117 -0.054 0.000 1.094 126 I CA -0.623 60.606 61.300 -0.119 0.000 1.055 126 I CB 1.605 39.513 38.000 -0.153 0.000 1.225 126 I HN 0.856 nan 8.210 nan 0.000 0.435 127 A N 4.347 127.159 122.820 -0.013 0.000 2.469 127 A HA 1.072 5.392 4.320 0.000 0.000 0.299 127 A C -0.025 177.574 177.584 0.025 0.000 1.098 127 A CA -0.471 51.577 52.037 0.018 0.000 0.737 127 A CB 1.586 20.598 19.000 0.020 0.000 1.312 127 A HN 2.025 nan 8.150 nan 0.000 0.414 128 G N -0.606 108.213 108.800 0.032 0.000 2.627 128 G HA2 0.391 4.351 3.960 0.000 0.000 0.680 128 G HA3 0.391 4.351 3.960 0.000 0.000 0.680 128 G C 0.518 175.440 174.900 0.037 0.000 1.341 128 G CA 0.414 45.535 45.100 0.035 0.000 0.835 128 G HN 2.068 nan 8.290 nan 0.000 0.643 129 S N -0.089 115.635 115.700 0.040 0.000 2.413 129 S HA -0.131 4.339 4.470 0.000 0.000 0.237 129 S C 2.416 177.058 174.600 0.071 0.000 1.044 129 S CA 2.430 60.654 58.200 0.041 0.000 1.024 129 S CB -0.323 62.918 63.200 0.068 0.000 0.829 129 S HN 2.166 nan 8.310 nan 0.000 0.475 130 G N 0.393 109.281 108.800 0.147 0.000 2.813 130 G HA2 0.100 4.060 3.960 0.000 0.000 0.209 130 G HA3 0.100 4.060 3.960 0.000 0.000 0.209 130 G C 1.333 176.366 174.900 0.221 0.000 1.150 130 G CA 0.455 45.742 45.100 0.312 0.000 0.785 130 G HN 0.573 nan 8.290 nan 0.000 0.535 131 S N 0.909 116.661 115.700 0.087 0.000 2.419 131 S HA -0.120 4.350 4.470 0.000 0.000 0.233 131 S C 2.480 177.178 174.600 0.163 0.000 1.016 131 S CA 1.503 59.786 58.200 0.139 0.000 0.974 131 S CB -0.323 62.973 63.200 0.161 0.000 0.786 131 S HN 0.482 nan 8.310 nan 0.000 0.492 132 T N 1.411 115.808 114.554 -0.263 0.000 2.946 132 T HA -0.072 4.278 4.350 0.000 0.000 0.271 132 T C 0.993 175.341 174.700 -0.587 0.000 1.104 132 T CA 1.113 62.839 62.100 -0.624 0.000 1.114 132 T CB -0.419 67.884 68.868 -0.942 0.000 0.867 132 T HN 0.483 nan 8.240 nan 0.000 0.513 133 F N 0.767 120.759 119.950 0.071 0.000 2.622 133 F HA 0.377 4.904 4.527 0.000 0.000 0.288 133 F C 1.531 177.383 175.800 0.086 0.000 1.120 133 F CA -0.662 57.343 58.000 0.010 0.000 1.423 133 F CB -0.177 38.808 39.000 -0.026 0.000 1.127 133 F HN 0.150 nan 8.300 nan 0.000 0.588 134 I N -2.739 118.013 120.570 0.303 0.000 3.595 134 I HA 0.199 4.369 4.170 0.000 0.000 0.336 134 I C 0.022 176.266 176.117 0.212 0.000 1.402 134 I CA 0.043 61.483 61.300 0.232 0.000 1.223 134 I CB -0.643 37.444 38.000 0.146 0.000 1.455 134 I HN 0.023 nan 8.210 nan 0.000 0.456 135 Y N 1.683 122.027 120.300 0.072 0.000 2.481 135 Y HA 0.364 4.914 4.550 0.000 0.000 0.258 135 Y C 2.294 178.255 175.900 0.101 0.000 1.103 135 Y CA 0.598 58.731 58.100 0.056 0.000 1.287 135 Y CB 0.572 39.025 38.460 -0.011 0.000 1.108 135 Y HN 0.384 nan 8.280 nan 0.000 0.529 136 G N -0.829 108.128 108.800 0.261 0.000 2.499 136 G HA2 -0.243 3.717 3.960 0.000 0.000 0.213 136 G HA3 -0.243 3.717 3.960 0.000 0.000 0.213 136 G C 1.287 176.352 174.900 0.274 0.000 1.230 136 G CA 0.551 45.786 45.100 0.224 0.000 0.813 136 G HN 0.220 nan 8.290 nan 0.000 0.542 137 Y N 1.005 121.391 120.300 0.144 0.000 2.016 137 Y HA -0.283 4.267 4.550 0.000 0.000 0.224 137 Y C 3.164 179.193 175.900 0.216 0.000 1.030 137 Y CA 1.245 59.447 58.100 0.171 0.000 1.010 137 Y CB -1.060 37.492 38.460 0.155 0.000 0.939 137 Y HN 0.319 nan 8.280 nan 0.000 0.514 138 C N -0.121 119.400 119.300 0.369 0.000 2.378 138 C HA -0.368 4.092 4.460 0.000 0.000 0.258 138 C C 2.593 177.799 174.990 0.359 0.000 1.064 138 C CA 1.934 61.156 59.018 0.340 0.000 1.883 138 C CB -1.576 26.269 27.740 0.174 0.000 2.206 138 C HN 0.837 nan 8.230 nan 0.000 0.438 139 D N -0.530 120.011 120.400 0.235 0.000 2.120 139 D HA -0.079 4.561 4.640 0.000 0.000 0.202 139 D C 2.056 178.465 176.300 0.182 0.000 0.972 139 D CA 1.080 55.208 54.000 0.213 0.000 0.837 139 D CB -0.172 40.712 40.800 0.140 0.000 0.989 139 D HN 0.234 nan 8.370 nan 0.000 0.469 140 K N -0.048 120.432 120.400 0.134 0.000 2.365 140 K HA 0.087 4.407 4.320 0.000 0.000 0.199 140 K C 0.034 176.638 176.600 0.007 0.000 1.045 140 K CA 0.548 56.879 56.287 0.073 0.000 0.962 140 K CB 0.065 32.609 32.500 0.073 0.000 0.759 140 K HN 0.067 nan 8.250 nan 0.000 0.469 141 N N -0.250 118.443 118.700 -0.013 0.000 2.467 141 N HA 0.102 4.842 4.740 0.000 0.000 0.278 141 N C -1.551 173.866 175.510 -0.154 0.000 1.306 141 N CA -0.234 52.736 53.050 -0.133 0.000 0.905 141 N CB 0.203 38.484 38.487 -0.344 0.000 1.236 141 N HN -0.012 nan 8.380 nan 0.000 0.509 142 F N 0.873 120.664 119.950 -0.265 0.000 2.445 142 F HA 0.481 5.008 4.527 0.000 0.000 0.348 142 F C -0.292 175.329 175.800 -0.297 0.000 1.125 142 F CA -0.892 56.853 58.000 -0.424 0.000 0.983 142 F CB 0.738 39.529 39.000 -0.348 0.000 1.198 142 F HN -0.218 nan 8.300 nan 0.000 0.436 143 R N 3.318 123.200 120.500 -1.029 0.000 2.460 143 R HA 0.276 4.616 4.340 0.000 0.000 0.303 143 R C -0.714 174.889 176.300 -1.162 0.000 0.968 143 R CA -1.093 54.505 56.100 -0.836 0.000 0.889 143 R CB 1.390 31.402 30.300 -0.479 0.000 1.123 143 R HN 0.526 nan 8.270 nan 0.000 0.455 144 E N 3.181 122.910 120.200 -0.786 0.000 2.415 144 E HA -0.085 4.265 4.350 0.000 0.000 0.260 144 E C -0.642 175.772 176.600 -0.311 0.000 1.016 144 E CA 0.507 56.601 56.400 -0.509 0.000 0.924 144 E CB 0.118 29.690 29.700 -0.214 0.000 0.961 144 E HN 0.473 nan 8.360 nan 0.000 0.459 145 N N 4.052 122.635 118.700 -0.194 0.000 3.107 145 N HA -0.193 4.547 4.740 0.000 0.000 0.284 145 N C -1.249 174.179 175.510 -0.137 0.000 1.807 145 N CA 0.917 53.910 53.050 -0.094 0.000 1.776 145 N CB -0.398 38.035 38.487 -0.091 0.000 0.810 145 N HN 0.592 nan 8.380 nan 0.000 0.519 146 M N 0.766 120.339 119.600 -0.044 0.000 2.532 146 M HA 0.468 4.948 4.480 0.000 0.000 0.257 146 M C 1.085 177.384 176.300 -0.002 0.000 0.941 146 M CA -0.715 54.557 55.300 -0.046 0.000 1.206 146 M CB 0.818 33.400 32.600 -0.030 0.000 1.472 146 M HN 0.640 nan 8.290 nan 0.000 0.665 147 S N -0.632 115.106 115.700 0.064 0.000 2.767 147 S HA 0.387 4.857 4.470 0.000 0.000 0.300 147 S C 0.418 175.222 174.600 0.341 0.000 1.123 147 S CA -0.768 57.454 58.200 0.037 0.000 0.992 147 S CB 1.679 64.879 63.200 -0.000 0.000 1.138 147 S HN 0.701 nan 8.310 nan 0.000 0.550 148 K N 0.033 120.605 120.400 0.287 0.000 2.283 148 K HA -0.098 4.222 4.320 0.000 0.000 0.202 148 K C 1.766 178.525 176.600 0.265 0.000 1.048 148 K CA 1.753 58.382 56.287 0.570 0.000 0.948 148 K CB -0.121 32.562 32.500 0.306 0.000 0.742 148 K HN 0.781 nan 8.250 nan 0.000 0.458 149 E N -0.166 120.129 120.200 0.159 0.000 2.256 149 E HA -0.066 4.284 4.350 0.000 0.000 0.198 149 E C 1.590 178.243 176.600 0.089 0.000 0.908 149 E CA 0.426 56.888 56.400 0.102 0.000 0.915 149 E CB -0.321 29.415 29.700 0.059 0.000 0.890 149 E HN 0.231 nan 8.360 nan 0.000 0.484 150 E N -0.309 119.934 120.200 0.071 0.000 2.273 150 E HA -0.217 4.133 4.350 0.000 0.000 0.198 150 E C 1.139 177.761 176.600 0.036 0.000 1.002 150 E CA 1.592 58.009 56.400 0.028 0.000 0.828 150 E CB 0.036 29.732 29.700 -0.007 0.000 0.747 150 E HN 0.393 nan 8.360 nan 0.000 0.491 151 T N -1.521 113.091 114.554 0.097 0.000 3.056 151 T HA 0.029 4.379 4.350 0.000 0.000 0.241 151 T C 1.645 176.444 174.700 0.166 0.000 1.006 151 T CA 0.435 62.600 62.100 0.109 0.000 1.115 151 T CB 0.155 69.074 68.868 0.085 0.000 0.939 151 T HN 0.008 nan 8.240 nan 0.000 0.462 152 V N 2.284 122.269 119.914 0.119 0.000 2.794 152 V HA -0.117 4.003 4.120 0.000 0.000 0.260 152 V C 1.156 177.378 176.094 0.214 0.000 1.103 152 V CA 1.903 64.291 62.300 0.146 0.000 1.125 152 V CB -0.569 31.346 31.823 0.153 0.000 0.702 152 V HN 0.491 nan 8.190 nan 0.000 0.494 153 D N -1.744 118.773 120.400 0.196 0.000 2.395 153 D HA 0.130 4.770 4.640 0.000 0.000 0.226 153 D C 0.887 177.352 176.300 0.275 0.000 1.146 153 D CA 0.032 54.160 54.000 0.212 0.000 0.830 153 D CB 0.334 41.202 40.800 0.113 0.000 0.958 153 D HN 0.441 nan 8.370 nan 0.000 0.501 154 F N 0.146 120.162 119.950 0.111 0.000 2.522 154 F HA 0.264 4.791 4.527 0.000 0.000 0.275 154 F C 1.566 177.468 175.800 0.169 0.000 0.890 154 F CA 0.095 58.166 58.000 0.117 0.000 1.157 154 F CB -0.353 38.672 39.000 0.041 0.000 1.117 154 F HN -0.188 nan 8.300 nan 0.000 0.787 155 I N 1.211 121.845 120.570 0.106 0.000 2.185 155 I HA -0.373 3.797 4.170 0.000 0.000 0.246 155 I C 2.190 178.316 176.117 0.015 0.000 1.088 155 I CA 1.730 62.996 61.300 -0.057 0.000 1.347 155 I CB -0.626 37.375 38.000 0.001 0.000 1.041 155 I HN 0.200 nan 8.210 nan 0.000 0.415 156 K N -0.296 120.202 120.400 0.163 0.000 2.097 156 K HA -0.182 4.138 4.320 0.000 0.000 0.206 156 K C 2.054 178.765 176.600 0.184 0.000 1.049 156 K CA 1.459 57.875 56.287 0.215 0.000 0.933 156 K CB -0.193 32.508 32.500 0.335 0.000 0.717 156 K HN 0.361 nan 8.250 nan 0.000 0.442 157 H N -0.503 118.636 119.070 0.116 0.000 2.512 157 H HA 0.111 4.667 4.556 0.000 0.000 0.279 157 H C 1.972 177.283 175.328 -0.029 0.000 0.999 157 H CA 0.704 56.817 56.048 0.108 0.000 1.283 157 H CB 0.375 30.342 29.762 0.342 0.000 1.421 157 H HN 0.033 nan 8.280 nan 0.000 0.554 158 S N 0.049 115.778 115.700 0.049 0.000 2.329 158 S HA -0.074 4.397 4.470 0.000 0.000 0.215 158 S C 1.786 176.336 174.600 -0.084 0.000 1.031 158 S CA 0.664 58.827 58.200 -0.062 0.000 0.985 158 S CB -0.220 62.833 63.200 -0.246 0.000 0.917 158 S HN 0.146 nan 8.310 nan 0.000 0.441 159 L N 2.102 123.260 121.223 -0.108 0.000 2.450 159 L HA -0.033 4.307 4.340 0.000 0.000 0.225 159 L C 2.376 179.105 176.870 -0.235 0.000 1.145 159 L CA 1.006 55.757 54.840 -0.149 0.000 0.801 159 L CB -1.316 40.650 42.059 -0.154 0.000 0.924 159 L HN 0.303 nan 8.230 nan 0.000 0.447 160 S N -1.101 114.484 115.700 -0.190 0.000 2.335 160 S HA -0.171 4.299 4.470 0.000 0.000 0.216 160 S C 1.953 176.440 174.600 -0.189 0.000 1.032 160 S CA 0.914 58.979 58.200 -0.225 0.000 1.000 160 S CB 0.024 63.100 63.200 -0.206 0.000 0.928 160 S HN 0.452 nan 8.310 nan 0.000 0.434 161 Q N 1.220 120.952 119.800 -0.113 0.000 2.084 161 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 161 Q C 2.557 178.605 176.000 0.079 0.000 0.978 161 Q CA 1.431 57.249 55.803 0.025 0.000 0.844 161 Q CB -1.255 27.559 28.738 0.128 0.000 0.898 161 Q HN 0.651 nan 8.270 nan 0.000 0.426 162 A N 1.782 124.634 122.820 0.054 0.000 1.915 162 A HA -0.229 4.091 4.320 0.000 0.000 0.220 162 A C 2.102 179.684 177.584 -0.004 0.000 1.198 162 A CA 1.873 53.973 52.037 0.104 0.000 0.647 162 A CB -0.703 18.325 19.000 0.048 0.000 0.825 162 A HN 0.332 nan 8.150 nan 0.000 0.456 163 I N -0.472 120.021 120.570 -0.129 0.000 2.252 163 I HA -0.192 3.978 4.170 0.000 0.000 0.245 163 I C 2.372 178.383 176.117 -0.176 0.000 1.102 163 I CA 1.893 63.091 61.300 -0.171 0.000 1.385 163 I CB -1.289 36.518 38.000 -0.322 0.000 1.064 163 I HN 0.467 nan 8.210 nan 0.000 0.414 164 K N 0.209 120.464 120.400 -0.241 0.000 2.211 164 K HA -0.202 4.118 4.320 0.000 0.000 0.204 164 K C 1.420 177.640 176.600 -0.633 0.000 1.047 164 K CA 1.872 57.878 56.287 -0.467 0.000 0.935 164 K CB -0.027 32.082 32.500 -0.652 0.000 0.728 164 K HN 0.399 nan 8.250 nan 0.000 0.452 165 W N -0.753 120.329 121.300 -0.364 0.000 2.555 165 W HA 0.248 4.908 4.660 0.000 0.000 0.324 165 W C -0.490 175.676 176.519 -0.588 0.000 0.973 165 W CA -0.755 56.278 57.345 -0.521 0.000 1.481 165 W CB 0.474 29.460 29.460 -0.791 0.000 1.064 165 W HN -0.086 nan 8.180 nan 0.000 0.543 166 D N -0.088 120.171 120.400 -0.234 0.000 2.472 166 D HA 0.329 4.969 4.640 0.000 0.000 0.234 166 D C 1.562 177.870 176.300 0.013 0.000 1.088 166 D CA 0.089 54.069 54.000 -0.034 0.000 0.882 166 D CB 0.957 41.907 40.800 0.250 0.000 1.037 166 D HN 0.040 nan 8.370 nan 0.000 0.520 167 G N 1.951 110.759 108.800 0.014 0.000 2.574 167 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 167 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 167 G C 1.504 176.414 174.900 0.018 0.000 1.173 167 G CA 1.261 46.366 45.100 0.008 0.000 0.772 167 G HN 0.561 nan 8.290 nan 0.000 0.585 168 S N -0.157 115.569 115.700 0.043 0.000 2.528 168 S HA 0.074 4.544 4.470 0.000 0.000 0.244 168 S C 0.909 175.526 174.600 0.027 0.000 0.982 168 S CA 0.926 59.148 58.200 0.038 0.000 0.953 168 S CB -0.435 62.798 63.200 0.056 0.000 0.754 168 S HN 0.788 nan 8.310 nan 0.000 0.529 169 S N -0.780 114.934 115.700 0.024 0.000 2.538 169 S HA 0.883 5.353 4.470 0.000 0.000 0.288 169 S C -0.073 174.509 174.600 -0.030 0.000 1.108 169 S CA -0.326 57.876 58.200 0.004 0.000 0.971 169 S CB 1.929 65.145 63.200 0.026 0.000 1.041 169 S HN 0.754 nan 8.310 nan 0.000 0.483 170 G N 0.495 109.270 108.800 -0.042 0.000 2.498 170 G HA2 0.742 4.702 3.960 0.000 0.000 0.181 170 G HA3 0.742 4.702 3.960 0.000 0.000 0.181 170 G C 0.178 175.070 174.900 -0.013 0.000 1.169 170 G CA 0.224 45.296 45.100 -0.047 0.000 0.992 170 G HN 2.178 nan 8.290 nan 0.000 0.490 171 G N -1.612 107.221 108.800 0.055 0.000 2.520 171 G HA2 0.327 4.287 3.960 0.000 0.000 0.248 171 G HA3 0.327 4.287 3.960 0.000 0.000 0.248 171 G C 0.429 175.424 174.900 0.159 0.000 1.161 171 G CA 1.300 46.444 45.100 0.074 0.000 0.946 171 G HN 2.328 nan 8.290 nan 0.000 0.565 172 V N -0.483 119.485 119.914 0.090 0.000 2.628 172 V HA 0.810 4.930 4.120 0.000 0.000 0.306 172 V C 0.894 176.983 176.094 -0.008 0.000 1.045 172 V CA -1.114 61.242 62.300 0.094 0.000 0.905 172 V CB 1.440 33.239 31.823 -0.039 0.000 0.997 172 V HN 0.962 nan 8.190 nan 0.000 0.436 173 I N 4.074 124.641 120.570 -0.004 0.000 2.938 173 I HA 0.372 4.542 4.170 0.000 0.000 0.285 173 I C 0.638 176.607 176.117 -0.246 0.000 1.182 173 I CA 0.014 61.233 61.300 -0.136 0.000 1.388 173 I CB 0.692 38.624 38.000 -0.114 0.000 1.390 173 I HN 0.707 nan 8.210 nan 0.000 0.600 174 R N 5.481 125.830 120.500 -0.252 0.000 2.512 174 R HA 0.512 4.852 4.340 0.000 0.000 0.291 174 R C -1.306 174.838 176.300 -0.259 0.000 1.097 174 R CA -0.580 55.363 56.100 -0.261 0.000 0.940 174 R CB 1.902 32.114 30.300 -0.147 0.000 1.198 174 R HN 0.516 nan 8.270 nan 0.000 0.429 175 M N 2.331 121.732 119.600 -0.332 0.000 2.664 175 M HA 0.598 5.078 4.480 0.000 0.000 0.314 175 M C -0.816 175.329 176.300 -0.259 0.000 1.200 175 M CA -1.269 53.865 55.300 -0.276 0.000 0.916 175 M CB 2.511 34.929 32.600 -0.302 0.000 1.717 175 M HN 0.197 nan 8.290 nan 0.000 0.470 176 V N 2.134 121.885 119.914 -0.272 0.000 2.612 176 V HA 0.367 4.487 4.120 0.000 0.000 0.301 176 V C -0.841 175.041 176.094 -0.354 0.000 1.059 176 V CA -0.744 61.324 62.300 -0.387 0.000 0.886 176 V CB 2.381 33.838 31.823 -0.610 0.000 1.007 176 V HN 0.637 nan 8.190 nan 0.000 0.426 177 V N 6.193 125.920 119.914 -0.312 0.000 2.347 177 V HA 0.423 4.543 4.120 0.000 0.000 0.280 177 V C -0.377 175.573 176.094 -0.240 0.000 1.021 177 V CA -0.533 61.620 62.300 -0.245 0.000 0.847 177 V CB 1.581 33.309 31.823 -0.158 0.000 0.990 177 V HN 0.517 nan 8.190 nan 0.000 0.444 178 L N 6.442 127.543 121.223 -0.203 0.000 2.257 178 L HA 0.636 4.976 4.340 0.000 0.000 0.290 178 L C 0.452 177.246 176.870 -0.127 0.000 1.044 178 L CA 0.422 55.188 54.840 -0.124 0.000 0.810 178 L CB 0.895 42.937 42.059 -0.029 0.000 1.193 178 L HN 0.884 nan 8.230 nan 0.000 0.425 179 T N -1.240 113.205 114.554 -0.181 0.000 2.778 179 T HA 0.594 4.944 4.350 0.000 0.000 0.293 179 T C 0.964 175.444 174.700 -0.366 0.000 1.144 179 T CA -0.081 61.757 62.100 -0.438 0.000 1.010 179 T CB 1.627 70.367 68.868 -0.212 0.000 1.325 179 T HN 0.312 nan 8.240 nan 0.000 0.515 180 A N 0.162 122.712 122.820 -0.450 0.000 1.972 180 A HA 0.280 4.600 4.320 0.000 0.000 0.219 180 A C 2.452 180.052 177.584 0.027 0.000 1.169 180 A CA 1.938 53.982 52.037 0.011 0.000 0.635 180 A CB -1.478 17.538 19.000 0.027 0.000 0.810 180 A HN 1.232 nan 8.150 nan 0.000 0.446 181 A N -1.431 121.363 122.820 -0.042 0.000 1.855 181 A HA 0.410 4.730 4.320 0.000 0.000 0.215 181 A C 1.617 179.205 177.584 0.007 0.000 1.191 181 A CA 2.124 54.153 52.037 -0.013 0.000 0.613 181 A CB -0.783 18.201 19.000 -0.028 0.000 0.829 181 A HN 1.925 nan 8.150 nan 0.000 0.442 182 G N -2.722 106.074 108.800 -0.006 0.000 2.291 182 G HA2 0.361 4.321 3.960 0.000 0.000 0.249 182 G HA3 0.361 4.321 3.960 0.000 0.000 0.249 182 G C -0.482 174.397 174.900 -0.035 0.000 1.340 182 G CA -0.125 44.982 45.100 0.013 0.000 1.017 182 G HN 1.379 nan 8.290 nan 0.000 0.470 183 V N -1.281 118.611 119.914 -0.037 0.000 2.465 183 V HA 0.798 4.918 4.120 0.000 0.000 0.279 183 V C 0.035 176.059 176.094 -0.116 0.000 1.045 183 V CA -0.153 62.071 62.300 -0.128 0.000 0.938 183 V CB 1.313 33.082 31.823 -0.089 0.000 0.986 183 V HN 0.986 nan 8.190 nan 0.000 0.467 184 E N 3.928 124.026 120.200 -0.170 0.000 2.272 184 E HA 0.500 4.850 4.350 0.000 0.000 0.269 184 E C -1.147 175.360 176.600 -0.156 0.000 0.877 184 E CA -1.020 55.311 56.400 -0.116 0.000 0.755 184 E CB 1.912 31.567 29.700 -0.075 0.000 1.192 184 E HN 0.691 nan 8.360 nan 0.000 0.422 185 R N 4.015 124.453 120.500 -0.105 0.000 2.393 185 R HA 0.531 4.871 4.340 0.000 0.000 0.310 185 R C -0.629 175.615 176.300 -0.094 0.000 0.968 185 R CA -0.524 55.505 56.100 -0.117 0.000 0.867 185 R CB 0.877 31.136 30.300 -0.070 0.000 1.124 185 R HN 0.541 nan 8.270 nan 0.000 0.450 186 L N 3.334 124.452 121.223 -0.175 0.000 2.301 186 L HA 0.699 5.039 4.340 0.000 0.000 0.264 186 L C -0.206 176.406 176.870 -0.431 0.000 1.016 186 L CA -1.128 53.573 54.840 -0.232 0.000 0.821 186 L CB 2.222 44.085 42.059 -0.326 0.000 1.346 186 L HN 0.514 nan 8.230 nan 0.000 0.429 187 I N 1.060 121.341 120.570 -0.481 0.000 2.651 187 I HA 0.311 4.481 4.170 0.000 0.000 0.287 187 I C -1.718 174.216 176.117 -0.305 0.000 1.244 187 I CA -0.044 60.948 61.300 -0.513 0.000 1.061 187 I CB 1.264 39.048 38.000 -0.360 0.000 1.286 187 I HN 0.465 nan 8.210 nan 0.000 0.434 188 F N 7.961 127.726 119.950 -0.307 0.000 2.366 188 F HA 0.390 4.917 4.527 0.000 0.000 0.357 188 F C -0.231 175.491 175.800 -0.129 0.000 1.107 188 F CA -1.033 56.861 58.000 -0.177 0.000 1.208 188 F CB 0.405 39.405 39.000 0.000 0.000 1.464 188 F HN 0.343 nan 8.300 nan 0.000 0.501 189 Y N 1.989 122.397 120.300 0.181 0.000 3.149 189 Y HA -0.156 4.394 4.550 0.000 0.000 0.347 189 Y C -1.329 174.447 175.900 -0.206 0.000 1.272 189 Y CA -0.946 57.168 58.100 0.024 0.000 1.539 189 Y CB -0.321 38.139 38.460 0.002 0.000 1.244 189 Y HN 0.349 nan 8.280 nan 0.000 0.636 190 P HA -0.280 nan 4.420 nan 0.000 0.216 190 P C 0.908 177.849 177.300 -0.599 0.000 1.167 190 P CA 2.273 64.926 63.100 -0.744 0.000 0.933 190 P CB 0.110 31.640 31.700 -0.284 0.000 0.793 191 D N -1.062 119.181 120.400 -0.262 0.000 2.393 191 D HA -0.191 4.449 4.640 0.000 0.000 0.220 191 D C 1.717 177.918 176.300 -0.165 0.000 0.974 191 D CA 0.919 54.814 54.000 -0.175 0.000 0.931 191 D CB -0.038 40.702 40.800 -0.100 0.000 0.889 191 D HN 0.479 nan 8.370 nan 0.000 0.512 192 E N -0.265 119.808 120.200 -0.212 0.000 2.075 192 E HA -0.089 4.261 4.350 0.000 0.000 0.193 192 E C 2.035 178.576 176.600 -0.098 0.000 0.950 192 E CA -0.150 56.181 56.400 -0.115 0.000 0.859 192 E CB 0.042 29.732 29.700 -0.017 0.000 0.846 192 E HN 0.253 nan 8.360 nan 0.000 0.467 193 Y N 1.074 121.376 120.300 0.004 0.000 2.315 193 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 193 Y C 1.639 177.480 175.900 -0.097 0.000 1.154 193 Y CA 1.080 59.150 58.100 -0.049 0.000 1.229 193 Y CB -0.805 37.635 38.460 -0.034 0.000 0.980 193 Y HN 0.063 nan 8.280 nan 0.000 0.540 194 E N 0.118 120.301 120.200 -0.029 0.000 2.072 194 E HA -0.251 4.099 4.350 0.000 0.000 0.191 194 E C 2.097 178.666 176.600 -0.051 0.000 0.985 194 E CA 1.088 57.480 56.400 -0.014 0.000 0.801 194 E CB -0.191 29.445 29.700 -0.108 0.000 0.750 194 E HN 0.416 nan 8.360 nan 0.000 0.452 195 Q N 1.176 120.934 119.800 -0.070 0.000 2.142 195 Q HA -0.180 4.160 4.340 0.000 0.000 0.213 195 Q C 0.831 176.812 176.000 -0.032 0.000 1.004 195 Q CA 1.197 56.970 55.803 -0.050 0.000 0.883 195 Q CB -0.622 28.089 28.738 -0.045 0.000 0.939 195 Q HN 0.178 nan 8.270 nan 0.000 0.413 196 L N 0.000 121.200 121.223 -0.038 0.000 2.949 196 L HA 0.000 4.340 4.340 0.000 0.000 0.249 196 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 196 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502