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 176l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HTLKVDGNSN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.929 176.300 -0.619 0.000 1.140 1 M CA 0.000 54.963 55.300 -0.562 0.000 0.988 1 M CB 0.000 32.017 32.600 -0.971 0.000 1.302 2 N N 3.005 121.449 118.700 -0.427 0.000 3.201 2 N HA 0.549 5.288 4.740 -0.001 0.000 0.344 2 N C 0.208 175.604 175.510 -0.191 0.000 1.465 2 N CA -0.786 52.151 53.050 -0.188 0.000 0.731 2 N CB 0.397 38.910 38.487 0.042 0.000 1.677 2 N HN 0.599 nan 8.380 nan 0.000 0.631 3 I N -0.537 120.005 120.570 -0.047 0.000 2.208 3 I HA -0.030 4.140 4.170 -0.001 0.000 0.245 3 I C 1.265 177.250 176.117 -0.219 0.000 1.097 3 I CA 1.306 62.510 61.300 -0.160 0.000 1.363 3 I CB -0.675 37.167 38.000 -0.263 0.000 1.051 3 I HN 0.584 nan 8.210 nan 0.000 0.413 4 F N 1.005 120.872 119.950 -0.137 0.000 2.102 4 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 4 F C 2.504 178.355 175.800 0.085 0.000 1.105 4 F CA 1.918 59.880 58.000 -0.062 0.000 1.239 4 F CB -0.830 38.095 39.000 -0.124 0.000 0.991 4 F HN 0.119 nan 8.300 nan 0.000 0.474 5 E N -0.050 120.228 120.200 0.130 0.000 2.031 5 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 5 E C 2.227 178.780 176.600 -0.079 0.000 0.994 5 E CA 1.448 57.842 56.400 -0.009 0.000 0.800 5 E CB -0.323 29.282 29.700 -0.159 0.000 0.752 5 E HN 0.366 nan 8.360 nan 0.000 0.447 6 M N 0.560 120.030 119.600 -0.216 0.000 2.082 6 M HA -0.239 4.240 4.480 -0.001 0.000 0.258 6 M C 1.927 178.152 176.300 -0.125 0.000 1.069 6 M CA 1.683 56.791 55.300 -0.319 0.000 1.102 6 M CB -0.050 32.345 32.600 -0.341 0.000 1.336 6 M HN 0.111 nan 8.290 nan 0.000 0.404 7 L N -1.014 120.170 121.223 -0.066 0.000 2.313 7 L HA -0.095 4.245 4.340 -0.001 0.000 0.214 7 L C 2.463 179.316 176.870 -0.027 0.000 1.119 7 L CA 0.545 55.345 54.840 -0.067 0.000 0.809 7 L CB -0.548 41.331 42.059 -0.299 0.000 0.933 7 L HN 0.274 nan 8.230 nan 0.000 0.449 8 R N 0.594 121.106 120.500 0.019 0.000 2.083 8 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 8 R C 2.229 178.522 176.300 -0.012 0.000 1.137 8 R CA 1.770 57.834 56.100 -0.059 0.000 0.951 8 R CB -0.302 30.003 30.300 0.009 0.000 0.851 8 R HN 0.235 nan 8.270 nan 0.000 0.434 9 I N 0.310 120.909 120.570 0.049 0.000 2.394 9 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 9 I C 1.257 177.446 176.117 0.122 0.000 1.136 9 I CA 1.100 62.459 61.300 0.097 0.000 1.425 9 I CB -0.065 38.054 38.000 0.198 0.000 1.079 9 I HN 0.106 nan 8.210 nan 0.000 0.425 10 D N 0.178 120.663 120.400 0.142 0.000 2.348 10 D HA -0.038 4.602 4.640 -0.001 0.000 0.211 10 D C 1.711 178.084 176.300 0.120 0.000 0.998 10 D CA 0.797 54.893 54.000 0.161 0.000 0.873 10 D CB 0.248 41.179 40.800 0.219 0.000 0.925 10 D HN 0.409 nan 8.370 nan 0.000 0.524 11 E N -0.568 119.682 120.200 0.084 0.000 2.568 11 E HA 0.252 4.602 4.350 -0.001 0.000 0.220 11 E C 1.027 177.675 176.600 0.080 0.000 0.869 11 E CA 0.179 56.644 56.400 0.109 0.000 1.268 11 E CB 1.581 31.360 29.700 0.131 0.000 1.252 11 E HN 0.094 nan 8.360 nan 0.000 0.606 12 G N 2.327 111.139 108.800 0.021 0.000 2.916 12 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.533 12 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.533 12 G C -0.795 174.102 174.900 -0.005 0.000 1.516 12 G CA -0.266 44.833 45.100 -0.002 0.000 0.944 12 G HN 0.093 nan 8.290 nan 0.000 0.555 13 L N 0.279 121.490 121.223 -0.020 0.000 2.325 13 L HA 0.950 5.290 4.340 -0.001 0.000 0.278 13 L C 0.385 177.262 176.870 0.011 0.000 1.023 13 L CA -0.755 54.081 54.840 -0.007 0.000 0.811 13 L CB 1.775 43.818 42.059 -0.028 0.000 1.249 13 L HN 0.824 nan 8.230 nan 0.000 0.431 14 R N 3.843 124.388 120.500 0.074 0.000 2.515 14 R HA 0.438 4.778 4.340 -0.001 0.000 0.278 14 R C -0.279 176.096 176.300 0.125 0.000 1.107 14 R CA -0.412 55.750 56.100 0.104 0.000 0.945 14 R CB 1.340 31.709 30.300 0.115 0.000 1.219 14 R HN 0.696 nan 8.270 nan 0.000 0.434 15 L N 1.955 123.228 121.223 0.083 0.000 2.640 15 L HA 0.316 4.656 4.340 -0.001 0.000 0.230 15 L C 0.171 177.086 176.870 0.074 0.000 1.123 15 L CA 0.152 55.032 54.840 0.067 0.000 0.900 15 L CB 0.173 42.254 42.059 0.038 0.000 1.146 15 L HN 0.328 nan 8.230 nan 0.000 0.484 16 K N 1.192 121.657 120.400 0.107 0.000 2.507 16 K HA 0.373 4.692 4.320 -0.001 0.000 0.252 16 K C -0.261 176.444 176.600 0.175 0.000 0.943 16 K CA -0.579 55.770 56.287 0.105 0.000 0.808 16 K CB 1.635 34.184 32.500 0.081 0.000 1.142 16 K HN -0.100 nan 8.250 nan 0.000 0.426 17 I N 5.741 126.388 120.570 0.129 0.000 3.089 17 I HA -0.172 3.997 4.170 -0.001 0.000 0.321 17 I C -0.261 176.006 176.117 0.250 0.000 1.222 17 I CA 1.016 62.397 61.300 0.135 0.000 1.452 17 I CB -0.292 37.728 38.000 0.034 0.000 1.321 17 I HN 0.666 nan 8.210 nan 0.000 0.539 18 Y N 5.889 126.286 120.300 0.161 0.000 2.638 18 Y HA 0.609 5.158 4.550 -0.001 0.000 0.339 18 Y C -1.212 174.814 175.900 0.210 0.000 1.084 18 Y CA -1.585 56.618 58.100 0.172 0.000 1.068 18 Y CB 0.998 39.518 38.460 0.100 0.000 1.294 18 Y HN 0.246 nan 8.280 nan 0.000 0.480 19 K N 2.748 123.302 120.400 0.258 0.000 2.183 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.274 19 K C -1.015 175.698 176.600 0.188 0.000 1.009 19 K CA -0.683 55.626 56.287 0.037 0.000 0.888 19 K CB 1.401 33.863 32.500 -0.064 0.000 1.078 19 K HN 0.871 nan 8.250 nan 0.000 0.459 20 D N 0.829 121.255 120.400 0.043 0.000 2.447 20 D HA 0.013 4.653 4.640 -0.001 0.000 0.265 20 D C 0.938 177.278 176.300 0.066 0.000 1.250 20 D CA -0.425 53.665 54.000 0.150 0.000 1.046 20 D CB 0.034 40.889 40.800 0.090 0.000 1.095 20 D HN 0.468 nan 8.370 nan 0.000 0.555 21 T N -1.770 112.825 114.554 0.068 0.000 2.759 21 T HA -0.211 4.138 4.350 -0.001 0.000 0.269 21 T C 1.549 176.234 174.700 -0.025 0.000 1.042 21 T CA 1.639 63.751 62.100 0.020 0.000 1.140 21 T CB -0.405 68.476 68.868 0.022 0.000 0.864 21 T HN 0.564 nan 8.240 nan 0.000 0.455 22 E N 1.002 121.186 120.200 -0.026 0.000 2.338 22 E HA 0.122 4.471 4.350 -0.001 0.000 0.197 22 E C 1.743 178.213 176.600 -0.216 0.000 1.007 22 E CA 0.917 57.273 56.400 -0.073 0.000 0.849 22 E CB -0.593 29.108 29.700 0.001 0.000 0.774 22 E HN 0.657 nan 8.360 nan 0.000 0.506 23 G N -1.053 107.625 108.800 -0.203 0.000 2.397 23 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.211 23 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.211 23 G C -0.187 174.487 174.900 -0.376 0.000 1.077 23 G CA 0.031 44.942 45.100 -0.314 0.000 0.649 23 G HN 0.187 nan 8.290 nan 0.000 0.511 24 Y N 1.313 121.501 120.300 -0.187 0.000 2.757 24 Y HA 0.407 4.957 4.550 -0.001 0.000 0.344 24 Y C 1.180 176.912 175.900 -0.281 0.000 1.263 24 Y CA -0.120 57.844 58.100 -0.226 0.000 1.493 24 Y CB -0.079 38.311 38.460 -0.117 0.000 1.342 24 Y HN 0.313 nan 8.280 nan 0.000 0.627 25 Y N 0.328 120.693 120.300 0.109 0.000 2.336 25 Y HA 0.378 4.927 4.550 -0.001 0.000 0.331 25 Y C 0.656 176.459 175.900 -0.162 0.000 1.211 25 Y CA -0.141 57.929 58.100 -0.049 0.000 1.346 25 Y CB 0.754 39.204 38.460 -0.016 0.000 1.271 25 Y HN 0.462 nan 8.280 nan 0.000 0.538 26 T N 3.623 118.041 114.554 -0.226 0.000 2.883 26 T HA 0.738 5.088 4.350 -0.001 0.000 0.296 26 T C -1.320 173.194 174.700 -0.309 0.000 1.117 26 T CA -0.732 61.141 62.100 -0.377 0.000 1.006 26 T CB 2.129 70.568 68.868 -0.714 0.000 1.191 26 T HN 0.576 nan 8.240 nan 0.000 0.508 27 I N -0.657 119.882 120.570 -0.051 0.000 3.021 27 I HA 0.524 4.693 4.170 -0.001 0.000 0.305 27 I C 0.473 176.693 176.117 0.172 0.000 1.434 27 I CA 0.319 61.688 61.300 0.115 0.000 0.969 27 I CB 1.519 39.580 38.000 0.102 0.000 1.328 27 I HN 0.969 nan 8.210 nan 0.000 0.486 28 G N 4.530 113.423 108.800 0.155 0.000 2.556 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.283 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.283 28 G C -0.144 174.816 174.900 0.100 0.000 1.177 28 G CA 0.368 45.532 45.100 0.106 0.000 0.978 28 G HN 0.780 nan 8.290 nan 0.000 0.554 29 I N 2.560 123.155 120.570 0.041 0.000 2.448 29 I HA 0.479 4.649 4.170 -0.001 0.000 0.284 29 I C 1.337 177.556 176.117 0.170 0.000 1.135 29 I CA 0.615 61.883 61.300 -0.055 0.000 1.207 29 I CB 0.275 37.939 38.000 -0.560 0.000 1.548 29 I HN 1.781 nan 8.210 nan 0.000 0.543 30 G N 3.010 111.946 108.800 0.227 0.000 2.273 30 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.280 30 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.280 30 G C 0.054 175.082 174.900 0.215 0.000 1.047 30 G CA 0.133 45.392 45.100 0.266 0.000 0.869 30 G HN 0.809 nan 8.290 nan 0.000 0.502 31 H N 1.086 120.217 119.070 0.102 0.000 2.724 31 H HA 0.553 5.108 4.556 -0.001 0.000 0.278 31 H C 0.999 176.314 175.328 -0.021 0.000 1.159 31 H CA 0.236 56.308 56.048 0.040 0.000 1.254 31 H CB 0.164 29.978 29.762 0.087 0.000 1.412 31 H HN 0.252 nan 8.280 nan 0.000 0.488 32 T N 3.295 117.587 114.554 -0.437 0.000 2.913 32 T HA 0.224 4.574 4.350 -0.001 0.000 0.297 32 T C 0.552 175.076 174.700 -0.293 0.000 1.029 32 T CA -0.876 61.053 62.100 -0.284 0.000 1.104 32 T CB 1.096 69.855 68.868 -0.182 0.000 0.964 32 T HN 0.488 nan 8.240 nan 0.000 0.532 33 L N 3.244 124.399 121.223 -0.114 0.000 2.353 33 L HA 0.265 4.605 4.340 -0.001 0.000 0.269 33 L C 0.655 177.462 176.870 -0.106 0.000 1.085 33 L CA -1.099 53.710 54.840 -0.051 0.000 0.938 33 L CB 0.261 42.349 42.059 0.049 0.000 1.312 33 L HN 0.645 nan 8.230 nan 0.000 0.429 34 K N 2.471 122.746 120.400 -0.209 0.000 2.086 34 K HA 0.184 4.503 4.320 -0.001 0.000 0.215 34 K C -0.551 175.954 176.600 -0.159 0.000 1.207 34 K CA 0.121 56.230 56.287 -0.296 0.000 1.206 34 K CB -0.542 31.801 32.500 -0.263 0.000 1.253 34 K HN 0.185 nan 8.250 nan 0.000 0.234 35 V N 1.966 121.816 119.914 -0.106 0.000 2.888 35 V HA 0.038 4.157 4.120 -0.001 0.000 0.309 35 V C 0.485 176.666 176.094 0.145 0.000 1.114 35 V CA -0.910 61.409 62.300 0.032 0.000 0.940 35 V CB 2.178 34.047 31.823 0.077 0.000 1.021 35 V HN 0.630 nan 8.190 nan 0.000 0.426 36 D N 3.417 123.904 120.400 0.145 0.000 1.971 36 D HA 0.061 4.700 4.640 -0.001 0.000 0.253 36 D C 1.381 177.820 176.300 0.231 0.000 1.019 36 D CA 1.084 55.195 54.000 0.185 0.000 0.947 36 D CB -0.426 40.442 40.800 0.113 0.000 1.256 36 D HN 0.673 nan 8.370 nan 0.000 0.493 37 G N -0.412 108.500 108.800 0.186 0.000 2.873 37 G HA2 0.018 3.978 3.960 -0.001 0.000 0.170 37 G HA3 0.018 3.978 3.960 -0.001 0.000 0.170 37 G C 0.159 175.229 174.900 0.283 0.000 1.608 37 G CA -0.276 44.936 45.100 0.187 0.000 1.084 37 G HN 0.526 nan 8.290 nan 0.000 0.563 38 N N -0.075 118.725 118.700 0.168 0.000 2.024 38 N HA -0.146 4.593 4.740 -0.001 0.000 0.282 38 N C 1.829 177.319 175.510 -0.033 0.000 1.234 38 N CA 0.701 53.816 53.050 0.109 0.000 0.817 38 N CB 0.599 39.112 38.487 0.043 0.000 1.051 38 N HN 0.288 nan 8.380 nan 0.000 0.478 39 S N 3.263 118.892 115.700 -0.120 0.000 2.387 39 S HA -0.171 4.299 4.470 -0.001 0.000 0.230 39 S C 1.639 176.055 174.600 -0.306 0.000 1.035 39 S CA 0.945 58.874 58.200 -0.452 0.000 1.014 39 S CB -0.228 62.857 63.200 -0.192 0.000 0.836 39 S HN 0.653 nan 8.310 nan 0.000 0.466 40 N N 1.723 120.337 118.700 -0.143 0.000 2.061 40 N HA -0.157 4.583 4.740 -0.001 0.000 0.193 40 N C 2.034 177.486 175.510 -0.096 0.000 1.030 40 N CA 1.507 54.502 53.050 -0.092 0.000 0.856 40 N CB -0.394 38.067 38.487 -0.043 0.000 1.023 40 N HN 0.497 nan 8.380 nan 0.000 0.424 41 A N 1.242 124.013 122.820 -0.082 0.000 1.865 41 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 41 A C 2.410 179.937 177.584 -0.095 0.000 1.191 41 A CA 2.198 54.204 52.037 -0.052 0.000 0.623 41 A CB -1.028 17.974 19.000 0.004 0.000 0.826 41 A HN 0.413 nan 8.150 nan 0.000 0.444 42 A N -0.221 122.464 122.820 -0.226 0.000 1.892 42 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 42 A C 2.099 179.579 177.584 -0.175 0.000 1.188 42 A CA 2.191 54.054 52.037 -0.289 0.000 0.631 42 A CB -0.543 17.934 19.000 -0.872 0.000 0.822 42 A HN 0.581 nan 8.150 nan 0.000 0.447 43 K N 0.031 120.325 120.400 -0.177 0.000 2.032 43 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 43 K C 2.491 179.056 176.600 -0.059 0.000 1.048 43 K CA 1.668 57.893 56.287 -0.102 0.000 0.927 43 K CB -0.322 32.121 32.500 -0.094 0.000 0.712 43 K HN 0.585 nan 8.250 nan 0.000 0.441 44 S N 1.155 116.823 115.700 -0.054 0.000 2.374 44 S HA -0.253 4.217 4.470 -0.001 0.000 0.227 44 S C 2.101 176.687 174.600 -0.022 0.000 1.037 44 S CA 1.708 59.889 58.200 -0.031 0.000 1.024 44 S CB -0.231 62.954 63.200 -0.026 0.000 0.861 44 S HN 0.231 nan 8.310 nan 0.000 0.456 45 E N 0.881 121.066 120.200 -0.024 0.000 2.051 45 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 45 E C 1.937 178.538 176.600 0.002 0.000 0.991 45 E CA 1.210 57.605 56.400 -0.009 0.000 0.799 45 E CB -0.736 28.959 29.700 -0.009 0.000 0.748 45 E HN 0.497 nan 8.360 nan 0.000 0.449 46 L N 1.218 122.438 121.223 -0.006 0.000 1.970 46 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 46 L C 1.483 178.351 176.870 -0.004 0.000 1.071 46 L CA 2.258 57.100 54.840 0.003 0.000 0.751 46 L CB -1.112 40.941 42.059 -0.010 0.000 0.889 46 L HN 0.071 nan 8.230 nan 0.000 0.432 47 D N -0.229 120.164 120.400 -0.012 0.000 2.172 47 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 47 D C 2.155 178.451 176.300 -0.007 0.000 0.999 47 D CA 1.291 55.285 54.000 -0.011 0.000 0.856 47 D CB -0.175 40.617 40.800 -0.013 0.000 0.934 47 D HN 0.389 nan 8.370 nan 0.000 0.453 48 K N 0.626 121.023 120.400 -0.005 0.000 1.985 48 K HA -0.059 4.260 4.320 -0.001 0.000 0.210 48 K C 1.953 178.554 176.600 0.000 0.000 1.047 48 K CA 1.279 57.565 56.287 -0.002 0.000 0.932 48 K CB -0.199 32.301 32.500 0.000 0.000 0.716 48 K HN 0.057 nan 8.250 nan 0.000 0.439 49 A N 0.930 123.753 122.820 0.005 0.000 2.125 49 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 49 A C 1.869 179.444 177.584 -0.016 0.000 1.156 49 A CA 0.997 53.034 52.037 0.001 0.000 0.671 49 A CB -0.162 18.845 19.000 0.011 0.000 0.794 49 A HN 0.293 nan 8.150 nan 0.000 0.459 50 I N -1.879 118.682 120.570 -0.014 0.000 3.526 50 I HA 0.159 4.329 4.170 -0.001 0.000 0.294 50 I C 1.565 177.676 176.117 -0.010 0.000 1.229 50 I CA 1.243 62.534 61.300 -0.017 0.000 1.408 50 I CB -0.995 36.996 38.000 -0.016 0.000 1.127 50 I HN 0.474 nan 8.210 nan 0.000 0.439 51 G N 3.540 112.336 108.800 -0.007 0.000 2.289 51 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.280 51 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.280 51 G C 0.289 175.186 174.900 -0.005 0.000 1.089 51 G CA 0.574 45.671 45.100 -0.005 0.000 0.939 51 G HN 0.611 nan 8.290 nan 0.000 0.499 52 R N -1.309 119.188 120.500 -0.006 0.000 2.824 52 R HA 0.146 4.486 4.340 -0.001 0.000 0.267 52 R C -1.210 175.086 176.300 -0.006 0.000 1.035 52 R CA -0.650 55.447 56.100 -0.005 0.000 0.887 52 R CB 0.068 30.365 30.300 -0.004 0.000 1.262 52 R HN 0.150 nan 8.270 nan 0.000 0.487 53 N N 1.578 120.275 118.700 -0.006 0.000 2.427 53 N HA -0.006 4.734 4.740 -0.001 0.000 0.269 53 N C 0.720 176.226 175.510 -0.006 0.000 1.235 53 N CA 0.666 53.712 53.050 -0.007 0.000 0.934 53 N CB 1.259 39.742 38.487 -0.006 0.000 1.121 53 N HN 0.691 nan 8.380 nan 0.000 0.480 54 T N -0.665 113.884 114.554 -0.008 0.000 3.023 54 T HA 0.033 4.383 4.350 -0.001 0.000 0.249 54 T C 0.928 175.625 174.700 -0.005 0.000 1.050 54 T CA -0.011 62.086 62.100 -0.005 0.000 1.088 54 T CB 0.187 69.052 68.868 -0.005 0.000 0.946 54 T HN 0.528 nan 8.240 nan 0.000 0.480 55 N N 1.077 119.771 118.700 -0.010 0.000 2.782 55 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 55 N C 0.978 176.484 175.510 -0.007 0.000 1.101 55 N CA 1.353 54.397 53.050 -0.010 0.000 0.764 55 N CB -1.643 36.842 38.487 -0.004 0.000 1.122 55 N HN 1.120 nan 8.380 nan 0.000 0.561 56 G N -2.042 106.751 108.800 -0.011 0.000 2.162 56 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 56 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 56 G C -0.062 174.851 174.900 0.021 0.000 0.976 56 G CA 0.532 45.630 45.100 -0.003 0.000 0.655 56 G HN 0.539 nan 8.290 nan 0.000 0.533 57 V N 2.240 122.164 119.914 0.017 0.000 2.448 57 V HA 0.774 4.894 4.120 -0.001 0.000 0.295 57 V C 0.605 176.711 176.094 0.020 0.000 1.025 57 V CA -0.369 61.946 62.300 0.025 0.000 0.859 57 V CB 1.715 33.550 31.823 0.020 0.000 0.988 57 V HN 0.664 nan 8.190 nan 0.000 0.431 58 I N 1.668 122.254 120.570 0.026 0.000 3.206 58 I HA 0.829 4.998 4.170 -0.001 0.000 0.313 58 I C 0.279 176.407 176.117 0.019 0.000 1.103 58 I CA -0.604 60.707 61.300 0.018 0.000 0.985 58 I CB 2.639 40.648 38.000 0.016 0.000 1.240 58 I HN 0.635 nan 8.210 nan 0.000 0.464 59 T N -0.051 114.511 114.554 0.014 0.000 2.816 59 T HA 0.369 4.718 4.350 -0.001 0.000 0.282 59 T C 0.708 175.418 174.700 0.016 0.000 0.993 59 T CA -0.457 61.651 62.100 0.013 0.000 0.994 59 T CB 1.560 70.434 68.868 0.009 0.000 1.025 59 T HN 0.763 nan 8.240 nan 0.000 0.529 60 K N 0.257 120.666 120.400 0.014 0.000 2.026 60 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 60 K C 1.985 178.599 176.600 0.024 0.000 1.048 60 K CA 1.709 58.006 56.287 0.017 0.000 0.929 60 K CB -0.184 32.323 32.500 0.011 0.000 0.713 60 K HN 0.563 nan 8.250 nan 0.000 0.439 61 D N 0.774 121.185 120.400 0.019 0.000 2.097 61 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 61 D C 1.731 178.047 176.300 0.027 0.000 0.989 61 D CA 1.177 55.191 54.000 0.022 0.000 0.827 61 D CB -0.119 40.688 40.800 0.012 0.000 0.966 61 D HN 0.265 nan 8.370 nan 0.000 0.456 62 E N 0.551 120.762 120.200 0.018 0.000 2.118 62 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 62 E C 2.015 178.628 176.600 0.020 0.000 0.992 62 E CA 1.090 57.497 56.400 0.012 0.000 0.804 62 E CB -0.050 29.652 29.700 0.003 0.000 0.741 62 E HN 0.210 nan 8.360 nan 0.000 0.458 63 A N 0.792 123.632 122.820 0.032 0.000 1.969 63 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 63 A C 1.937 179.585 177.584 0.107 0.000 1.169 63 A CA 1.288 53.354 52.037 0.048 0.000 0.635 63 A CB -0.175 18.846 19.000 0.036 0.000 0.810 63 A HN 0.055 nan 8.150 nan 0.000 0.445 64 E N 0.388 120.655 120.200 0.111 0.000 2.107 64 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 64 E C 2.071 178.782 176.600 0.185 0.000 0.982 64 E CA 1.128 57.638 56.400 0.183 0.000 0.809 64 E CB 0.002 29.773 29.700 0.118 0.000 0.756 64 E HN 0.528 nan 8.360 nan 0.000 0.459 65 K N 0.390 120.851 120.400 0.101 0.000 2.026 65 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 65 K C 2.267 178.922 176.600 0.092 0.000 1.048 65 K CA 0.998 57.330 56.287 0.075 0.000 0.929 65 K CB -0.738 31.782 32.500 0.032 0.000 0.713 65 K HN 0.226 nan 8.250 nan 0.000 0.439 66 L N 0.295 121.554 121.223 0.060 0.000 2.042 66 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 66 L C 2.632 179.637 176.870 0.225 0.000 1.076 66 L CA 1.106 55.951 54.840 0.008 0.000 0.749 66 L CB -0.527 41.417 42.059 -0.192 0.000 0.893 66 L HN -0.006 nan 8.230 nan 0.000 0.432 67 F N 1.472 121.493 119.950 0.118 0.000 2.095 67 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 67 F C 2.244 178.199 175.800 0.259 0.000 1.104 67 F CA 1.890 60.026 58.000 0.226 0.000 1.232 67 F CB -0.716 38.407 39.000 0.206 0.000 0.987 67 F HN 0.093 nan 8.300 nan 0.000 0.475 68 N N -0.143 118.686 118.700 0.215 0.000 2.104 68 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 68 N C 1.885 177.460 175.510 0.109 0.000 1.024 68 N CA 1.711 54.842 53.050 0.134 0.000 0.853 68 N CB -0.169 38.382 38.487 0.107 0.000 1.008 68 N HN 0.431 nan 8.380 nan 0.000 0.424 69 Q N 0.210 120.081 119.800 0.119 0.000 2.020 69 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 69 Q C 0.990 177.059 176.000 0.116 0.000 0.982 69 Q CA 1.210 57.070 55.803 0.094 0.000 0.838 69 Q CB -0.392 28.389 28.738 0.071 0.000 0.899 69 Q HN 0.450 nan 8.270 nan 0.000 0.423 70 D N 0.836 121.354 120.400 0.197 0.000 2.149 70 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 70 D C 2.112 178.538 176.300 0.209 0.000 0.990 70 D CA 0.805 54.938 54.000 0.221 0.000 0.839 70 D CB -0.177 40.842 40.800 0.364 0.000 0.948 70 D HN 0.032 nan 8.370 nan 0.000 0.460 71 V N 0.867 120.882 119.914 0.169 0.000 2.323 71 V HA -0.212 3.908 4.120 -0.001 0.000 0.244 71 V C 2.095 178.176 176.094 -0.023 0.000 1.041 71 V CA 1.766 64.076 62.300 0.016 0.000 1.025 71 V CB -0.420 31.178 31.823 -0.375 0.000 0.656 71 V HN 0.098 nan 8.190 nan 0.000 0.451 72 D N 0.371 120.768 120.400 -0.005 0.000 2.182 72 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 72 D C 2.037 178.334 176.300 -0.005 0.000 0.986 72 D CA 1.518 55.517 54.000 -0.002 0.000 0.847 72 D CB -0.066 40.748 40.800 0.025 0.000 0.942 72 D HN 0.390 nan 8.370 nan 0.000 0.467 73 A N 0.108 122.936 122.820 0.014 0.000 1.968 73 A HA 0.182 4.501 4.320 -0.001 0.000 0.217 73 A C 2.323 179.898 177.584 -0.015 0.000 1.169 73 A CA 1.686 53.724 52.037 0.001 0.000 0.638 73 A CB -0.750 18.257 19.000 0.011 0.000 0.812 73 A HN 0.298 nan 8.150 nan 0.000 0.446 74 A N -0.587 122.238 122.820 0.009 0.000 1.898 74 A HA 0.053 4.373 4.320 -0.001 0.000 0.216 74 A C 2.193 179.744 177.584 -0.055 0.000 1.181 74 A CA 1.650 53.689 52.037 0.003 0.000 0.620 74 A CB -0.767 18.291 19.000 0.096 0.000 0.819 74 A HN 0.326 nan 8.150 nan 0.000 0.442 75 V N 0.141 120.014 119.914 -0.069 0.000 2.358 75 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 75 V C 2.654 178.658 176.094 -0.151 0.000 1.047 75 V CA 2.171 64.393 62.300 -0.130 0.000 1.035 75 V CB -0.752 31.017 31.823 -0.089 0.000 0.658 75 V HN 0.713 nan 8.190 nan 0.000 0.452 76 R N 0.365 120.811 120.500 -0.090 0.000 2.120 76 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 76 R C 2.231 178.478 176.300 -0.088 0.000 1.123 76 R CA 1.750 57.803 56.100 -0.079 0.000 0.975 76 R CB -0.638 29.635 30.300 -0.045 0.000 0.866 76 R HN 0.509 nan 8.270 nan 0.000 0.446 77 G N 0.896 109.645 108.800 -0.085 0.000 2.402 77 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.216 77 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.216 77 G C 1.443 176.279 174.900 -0.107 0.000 1.162 77 G CA 0.682 45.734 45.100 -0.080 0.000 0.777 77 G HN 0.268 nan 8.290 nan 0.000 0.539 78 I N 0.418 120.895 120.570 -0.156 0.000 2.226 78 I HA -0.109 4.061 4.170 -0.001 0.000 0.245 78 I C 2.620 178.597 176.117 -0.232 0.000 1.100 78 I CA 0.711 61.885 61.300 -0.211 0.000 1.374 78 I CB -0.069 37.718 38.000 -0.355 0.000 1.057 78 I HN 0.112 nan 8.210 nan 0.000 0.413 79 L N -0.072 121.001 121.223 -0.250 0.000 2.201 79 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 79 L C 2.239 179.051 176.870 -0.098 0.000 1.105 79 L CA 1.227 55.953 54.840 -0.189 0.000 0.775 79 L CB -0.406 41.560 42.059 -0.155 0.000 0.913 79 L HN 0.194 nan 8.230 nan 0.000 0.440 80 R N -0.880 119.570 120.500 -0.083 0.000 2.312 80 R HA 0.076 4.416 4.340 -0.001 0.000 0.205 80 R C 0.627 176.901 176.300 -0.044 0.000 0.904 80 R CA -0.176 55.894 56.100 -0.051 0.000 1.052 80 R CB -0.023 30.252 30.300 -0.042 0.000 1.014 80 R HN 0.197 nan 8.270 nan 0.000 0.503 81 N N 1.059 119.726 118.700 -0.055 0.000 2.419 81 N HA 0.090 4.830 4.740 -0.001 0.000 0.264 81 N C 0.476 175.970 175.510 -0.027 0.000 1.031 81 N CA 0.073 53.099 53.050 -0.040 0.000 0.951 81 N CB 1.657 40.117 38.487 -0.045 0.000 1.101 81 N HN 0.061 nan 8.380 nan 0.000 0.488 82 A N 4.326 127.137 122.820 -0.015 0.000 2.070 82 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 82 A C 1.805 179.388 177.584 -0.001 0.000 1.159 82 A CA 1.327 53.361 52.037 -0.006 0.000 0.656 82 A CB 0.034 19.031 19.000 -0.004 0.000 0.800 82 A HN 0.764 nan 8.150 nan 0.000 0.453 83 K N -0.934 119.463 120.400 -0.004 0.000 2.308 83 K HA 0.291 4.611 4.320 -0.001 0.000 0.197 83 K C 1.409 178.010 176.600 0.003 0.000 1.049 83 K CA 0.439 56.727 56.287 0.001 0.000 0.991 83 K CB 0.067 32.569 32.500 0.003 0.000 0.836 83 K HN 0.453 nan 8.250 nan 0.000 0.500 84 L N 0.153 121.372 121.223 -0.006 0.000 2.357 84 L HA 0.148 4.488 4.340 -0.001 0.000 0.211 84 L C 2.227 179.115 176.870 0.031 0.000 1.075 84 L CA 0.359 55.198 54.840 -0.001 0.000 0.830 84 L CB -0.226 41.814 42.059 -0.031 0.000 0.996 84 L HN -0.048 nan 8.230 nan 0.000 0.467 85 K N 1.261 121.668 120.400 0.011 0.000 2.059 85 K HA -0.169 4.151 4.320 -0.001 0.000 0.212 85 K C -0.626 176.043 176.600 0.115 0.000 1.050 85 K CA 1.883 58.196 56.287 0.045 0.000 0.927 85 K CB -1.045 31.459 32.500 0.006 0.000 0.714 85 K HN 0.119 nan 8.250 nan 0.000 0.447 86 P HA -0.169 nan 4.420 nan 0.000 0.214 86 P C 1.417 178.769 177.300 0.088 0.000 1.163 86 P CA 1.312 64.453 63.100 0.069 0.000 0.883 86 P CB -0.099 31.624 31.700 0.038 0.000 0.788 87 V N -0.819 119.147 119.914 0.087 0.000 2.231 87 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 87 V C 2.453 178.640 176.094 0.154 0.000 1.054 87 V CA 2.206 64.565 62.300 0.098 0.000 1.015 87 V CB -1.754 30.116 31.823 0.079 0.000 0.638 87 V HN -0.005 nan 8.190 nan 0.000 0.444 88 Y N 1.688 122.010 120.300 0.036 0.000 2.102 88 Y HA -0.313 4.236 4.550 -0.001 0.000 0.280 88 Y C 2.295 178.220 175.900 0.041 0.000 1.178 88 Y CA 2.231 60.356 58.100 0.041 0.000 1.146 88 Y CB -0.542 37.931 38.460 0.022 0.000 0.968 88 Y HN 0.357 nan 8.280 nan 0.000 0.504 89 D N -1.007 119.499 120.400 0.177 0.000 2.263 89 D HA -0.153 4.486 4.640 -0.001 0.000 0.208 89 D C 2.434 178.728 176.300 -0.011 0.000 0.971 89 D CA 1.448 55.482 54.000 0.055 0.000 0.867 89 D CB -0.402 40.461 40.800 0.106 0.000 0.929 89 D HN 0.499 nan 8.370 nan 0.000 0.492 90 S N -0.633 115.082 115.700 0.024 0.000 2.425 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.225 90 S C 1.079 175.715 174.600 0.059 0.000 1.024 90 S CA -0.021 58.204 58.200 0.041 0.000 0.951 90 S CB -0.204 63.031 63.200 0.059 0.000 0.796 90 S HN 0.100 nan 8.310 nan 0.000 0.498 91 L N 2.134 123.378 121.223 0.035 0.000 2.479 91 L HA 0.404 4.743 4.340 -0.001 0.000 0.249 91 L C 0.296 177.138 176.870 -0.047 0.000 1.178 91 L CA -0.747 54.128 54.840 0.058 0.000 0.811 91 L CB 0.104 42.192 42.059 0.049 0.000 1.187 91 L HN 0.385 nan 8.230 nan 0.000 0.480 92 D N -0.726 119.634 120.400 -0.067 0.000 2.387 92 D HA 0.383 5.022 4.640 -0.001 0.000 0.251 92 D C 0.793 176.998 176.300 -0.158 0.000 1.141 92 D CA -0.108 53.828 54.000 -0.107 0.000 0.987 92 D CB 1.182 41.912 40.800 -0.117 0.000 1.116 92 D HN 0.553 nan 8.370 nan 0.000 0.491 93 A N 0.702 123.441 122.820 -0.135 0.000 1.881 93 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 93 A C 2.219 179.699 177.584 -0.173 0.000 1.215 93 A CA 2.433 54.399 52.037 -0.120 0.000 0.648 93 A CB -1.454 17.526 19.000 -0.034 0.000 0.832 93 A HN 0.497 nan 8.150 nan 0.000 0.455 94 V N -0.112 119.639 119.914 -0.271 0.000 2.282 94 V HA -0.326 3.794 4.120 -0.001 0.000 0.249 94 V C 2.620 178.393 176.094 -0.535 0.000 1.057 94 V CA 2.458 64.416 62.300 -0.570 0.000 1.032 94 V CB -0.933 30.466 31.823 -0.706 0.000 0.645 94 V HN 0.537 nan 8.190 nan 0.000 0.447 95 R N -0.342 119.923 120.500 -0.393 0.000 2.148 95 R HA -0.065 4.274 4.340 -0.001 0.000 0.227 95 R C 2.535 178.727 176.300 -0.179 0.000 1.103 95 R CA 1.051 56.964 56.100 -0.311 0.000 0.983 95 R CB -0.272 29.892 30.300 -0.227 0.000 0.874 95 R HN 0.564 nan 8.270 nan 0.000 0.451 96 R N 0.423 120.825 120.500 -0.163 0.000 2.075 96 R HA -0.017 4.323 4.340 -0.001 0.000 0.232 96 R C 2.371 178.653 176.300 -0.031 0.000 1.126 96 R CA 1.220 57.273 56.100 -0.079 0.000 0.963 96 R CB -0.481 29.662 30.300 -0.261 0.000 0.858 96 R HN 0.144 nan 8.270 nan 0.000 0.435 97 A N 2.018 124.771 122.820 -0.111 0.000 1.903 97 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 97 A C 2.495 179.970 177.584 -0.181 0.000 1.191 97 A CA 2.071 54.051 52.037 -0.095 0.000 0.638 97 A CB -0.809 18.162 19.000 -0.048 0.000 0.823 97 A HN 0.428 nan 8.150 nan 0.000 0.451 98 A N -0.924 121.658 122.820 -0.397 0.000 1.902 98 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 98 A C 2.128 179.511 177.584 -0.334 0.000 1.181 98 A CA 1.791 53.461 52.037 -0.612 0.000 0.623 98 A CB -0.599 17.474 19.000 -1.544 0.000 0.818 98 A HN 0.640 nan 8.150 nan 0.000 0.443 99 L N 0.022 121.188 121.223 -0.095 0.000 2.012 99 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 99 L C 2.281 179.193 176.870 0.070 0.000 1.073 99 L CA 1.827 56.780 54.840 0.189 0.000 0.748 99 L CB -0.526 41.700 42.059 0.278 0.000 0.891 99 L HN 0.458 nan 8.230 nan 0.000 0.431 100 I N -0.522 120.075 120.570 0.045 0.000 2.127 100 I HA -0.342 3.828 4.170 -0.001 0.000 0.241 100 I C 2.413 178.562 176.117 0.053 0.000 1.075 100 I CA 1.511 62.830 61.300 0.030 0.000 1.334 100 I CB -0.692 37.308 38.000 -0.001 0.000 1.040 100 I HN 0.419 nan 8.210 nan 0.000 0.405 101 N N 1.118 119.827 118.700 0.015 0.000 2.069 101 N HA -0.251 4.489 4.740 -0.001 0.000 0.196 101 N C 1.934 177.546 175.510 0.170 0.000 1.024 101 N CA 2.081 55.171 53.050 0.066 0.000 0.869 101 N CB -0.174 38.332 38.487 0.032 0.000 1.035 101 N HN 0.300 nan 8.380 nan 0.000 0.434 102 M N -0.222 119.418 119.600 0.066 0.000 2.086 102 M HA -0.134 4.345 4.480 -0.001 0.000 0.261 102 M C 2.259 178.526 176.300 -0.054 0.000 1.067 102 M CA 1.109 56.365 55.300 -0.072 0.000 1.116 102 M CB -0.214 32.174 32.600 -0.354 0.000 1.348 102 M HN -0.066 nan 8.290 nan 0.000 0.407 103 V N -0.045 119.852 119.914 -0.028 0.000 2.407 103 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 103 V C 2.124 178.242 176.094 0.040 0.000 1.055 103 V CA 1.860 64.144 62.300 -0.025 0.000 1.049 103 V CB -0.847 30.959 31.823 -0.029 0.000 0.662 103 V HN 0.406 nan 8.190 nan 0.000 0.455 104 F N 0.866 120.799 119.950 -0.029 0.000 2.134 104 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 104 F C 2.528 178.349 175.800 0.036 0.000 1.097 104 F CA 2.431 60.436 58.000 0.008 0.000 1.264 104 F CB -0.167 38.850 39.000 0.029 0.000 1.001 104 F HN 0.172 nan 8.300 nan 0.000 0.479 105 Q N 0.019 119.984 119.800 0.275 0.000 2.302 105 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 105 Q C 1.875 177.922 176.000 0.077 0.000 0.936 105 Q CA 1.342 57.263 55.803 0.197 0.000 0.886 105 Q CB 0.010 28.968 28.738 0.367 0.000 0.986 105 Q HN 0.653 nan 8.270 nan 0.000 0.487 106 M N -2.094 117.530 119.600 0.040 0.000 2.306 106 M HA 0.381 4.860 4.480 -0.001 0.000 0.292 106 M C 0.172 176.459 176.300 -0.021 0.000 1.018 106 M CA 0.732 56.045 55.300 0.022 0.000 1.007 106 M CB 1.554 34.184 32.600 0.050 0.000 1.510 106 M HN 0.073 nan 8.290 nan 0.000 0.537 107 G N 2.676 111.444 108.800 -0.053 0.000 2.719 107 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.686 107 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.686 107 G C -0.022 174.846 174.900 -0.055 0.000 1.201 107 G CA 0.052 45.117 45.100 -0.058 0.000 0.768 107 G HN 0.703 nan 8.290 nan 0.000 0.629 108 E N -0.265 119.902 120.200 -0.054 0.000 2.085 108 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 108 E C 2.116 178.694 176.600 -0.036 0.000 0.994 108 E CA 2.257 58.625 56.400 -0.054 0.000 0.801 108 E CB -0.411 29.257 29.700 -0.054 0.000 0.743 108 E HN 0.901 nan 8.360 nan 0.000 0.453 109 T N -2.289 112.253 114.554 -0.019 0.000 3.118 109 T HA 0.157 4.507 4.350 -0.001 0.000 0.260 109 T C 1.713 176.433 174.700 0.033 0.000 1.139 109 T CA 0.448 62.550 62.100 0.003 0.000 1.085 109 T CB 0.258 69.127 68.868 0.002 0.000 0.934 109 T HN 0.304 nan 8.240 nan 0.000 0.518 110 G N 1.197 110.017 108.800 0.035 0.000 2.459 110 G HA2 0.046 4.005 3.960 -0.001 0.000 0.213 110 G HA3 0.046 4.005 3.960 -0.001 0.000 0.213 110 G C 1.469 176.469 174.900 0.168 0.000 1.155 110 G CA 0.432 45.596 45.100 0.105 0.000 0.811 110 G HN 0.455 nan 8.290 nan 0.000 0.534 111 V N 1.871 121.764 119.914 -0.035 0.000 2.323 111 V HA -0.057 4.062 4.120 -0.001 0.000 0.244 111 V C 3.295 179.352 176.094 -0.061 0.000 1.041 111 V CA 1.785 63.931 62.300 -0.257 0.000 1.025 111 V CB -1.002 30.640 31.823 -0.302 0.000 0.656 111 V HN 0.395 nan 8.190 nan 0.000 0.451 112 A N 0.865 123.681 122.820 -0.006 0.000 2.084 112 A HA -0.147 4.172 4.320 -0.001 0.000 0.221 112 A C 2.254 179.896 177.584 0.097 0.000 1.161 112 A CA 1.870 53.923 52.037 0.028 0.000 0.653 112 A CB -1.040 17.967 19.000 0.012 0.000 0.802 112 A HN 0.587 nan 8.150 nan 0.000 0.457 113 G N -1.835 107.075 108.800 0.183 0.000 2.572 113 G HA2 0.119 4.079 3.960 -0.001 0.000 0.216 113 G HA3 0.119 4.079 3.960 -0.001 0.000 0.216 113 G C 0.416 175.461 174.900 0.242 0.000 1.133 113 G CA 0.058 45.272 45.100 0.190 0.000 0.791 113 G HN 0.386 nan 8.290 nan 0.000 0.538 114 F N 2.792 122.720 119.950 -0.036 0.000 2.783 114 F HA 0.226 4.752 4.527 -0.001 0.000 0.338 114 F C 2.004 177.783 175.800 -0.036 0.000 1.178 114 F CA -0.846 57.133 58.000 -0.034 0.000 1.343 114 F CB -1.188 37.777 39.000 -0.058 0.000 1.496 114 F HN -0.072 nan 8.300 nan 0.000 0.583 115 T N -0.459 114.173 114.554 0.130 0.000 2.481 115 T HA -0.369 3.980 4.350 -0.001 0.000 0.252 115 T C 2.015 176.742 174.700 0.046 0.000 1.242 115 T CA 2.186 64.324 62.100 0.064 0.000 1.170 115 T CB -0.285 68.602 68.868 0.031 0.000 0.860 115 T HN 0.385 nan 8.240 nan 0.000 0.422 116 N N 1.378 120.097 118.700 0.031 0.000 2.069 116 N HA -0.086 4.654 4.740 -0.001 0.000 0.191 116 N C 2.261 177.784 175.510 0.022 0.000 1.031 116 N CA 1.713 54.772 53.050 0.014 0.000 0.852 116 N CB -0.559 37.929 38.487 0.002 0.000 1.018 116 N HN 0.472 nan 8.380 nan 0.000 0.423 117 S N 1.588 117.326 115.700 0.064 0.000 2.399 117 S HA -0.029 4.440 4.470 -0.001 0.000 0.231 117 S C 2.238 176.841 174.600 0.004 0.000 1.022 117 S CA 0.645 58.882 58.200 0.062 0.000 0.983 117 S CB -0.391 62.903 63.200 0.156 0.000 0.803 117 S HN 0.214 nan 8.310 nan 0.000 0.480 118 L N 0.946 122.183 121.223 0.024 0.000 2.093 118 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 118 L C 2.846 179.694 176.870 -0.037 0.000 1.085 118 L CA 1.122 55.944 54.840 -0.029 0.000 0.755 118 L CB -0.336 41.716 42.059 -0.011 0.000 0.904 118 L HN 0.226 nan 8.230 nan 0.000 0.435 119 R N 0.111 120.596 120.500 -0.025 0.000 2.083 119 R HA -0.199 4.140 4.340 -0.001 0.000 0.237 119 R C 2.355 178.609 176.300 -0.075 0.000 1.137 119 R CA 1.824 57.900 56.100 -0.040 0.000 0.951 119 R CB -0.176 30.105 30.300 -0.031 0.000 0.851 119 R HN 0.299 nan 8.270 nan 0.000 0.434 120 M N 0.160 119.712 119.600 -0.080 0.000 2.159 120 M HA -0.167 4.313 4.480 -0.001 0.000 0.263 120 M C 2.142 178.324 176.300 -0.196 0.000 1.063 120 M CA 1.627 56.854 55.300 -0.123 0.000 1.110 120 M CB -0.359 32.193 32.600 -0.081 0.000 1.374 120 M HN 0.128 nan 8.290 nan 0.000 0.411 121 L N 0.025 121.169 121.223 -0.130 0.000 2.093 121 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 121 L C 2.757 179.539 176.870 -0.147 0.000 1.085 121 L CA 1.241 56.032 54.840 -0.081 0.000 0.755 121 L CB -0.776 41.308 42.059 0.041 0.000 0.904 121 L HN 0.405 nan 8.230 nan 0.000 0.435 122 Q N 0.622 120.365 119.800 -0.096 0.000 2.291 122 Q HA -0.199 4.140 4.340 -0.001 0.000 0.205 122 Q C 1.375 177.286 176.000 -0.148 0.000 0.970 122 Q CA 1.214 56.973 55.803 -0.074 0.000 0.876 122 Q CB 0.151 28.869 28.738 -0.034 0.000 0.935 122 Q HN 0.558 nan 8.270 nan 0.000 0.455 123 Q N 0.357 120.024 119.800 -0.222 0.000 2.211 123 Q HA 0.114 4.454 4.340 -0.001 0.000 0.231 123 Q C -0.786 174.971 176.000 -0.406 0.000 0.865 123 Q CA -0.125 55.537 55.803 -0.236 0.000 0.997 123 Q CB 0.558 29.191 28.738 -0.175 0.000 1.101 123 Q HN 0.217 nan 8.270 nan 0.000 0.468 124 K N 0.366 120.347 120.400 -0.700 0.000 2.975 124 K HA -0.237 4.083 4.320 -0.001 0.000 0.257 124 K C -0.501 175.263 176.600 -1.393 0.000 1.005 124 K CA 0.808 56.244 56.287 -1.418 0.000 0.738 124 K CB -1.477 30.558 32.500 -0.775 0.000 1.236 124 K HN 0.373 nan 8.250 nan 0.000 0.483 125 R N 0.314 120.285 120.500 -0.882 0.000 4.306 125 R HA 0.084 4.424 4.340 -0.001 0.000 0.266 125 R C 0.820 176.967 176.300 -0.255 0.000 1.624 125 R CA -0.266 55.552 56.100 -0.470 0.000 1.487 125 R CB -0.303 29.845 30.300 -0.253 0.000 1.441 125 R HN 0.300 nan 8.270 nan 0.000 0.750 126 W N 1.390 122.689 121.300 -0.001 0.000 2.278 126 W HA -0.340 4.320 4.660 -0.000 0.000 0.336 126 W C 1.348 177.880 176.519 0.022 0.000 1.322 126 W CA 1.550 58.905 57.345 0.016 0.000 1.217 126 W CB -0.621 28.862 29.460 0.038 0.000 1.140 126 W HN 0.338 nan 8.180 nan 0.000 0.465 127 D N -0.101 120.444 120.400 0.240 0.000 2.158 127 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 127 D C 1.700 178.055 176.300 0.092 0.000 0.995 127 D CA 1.936 56.022 54.000 0.145 0.000 0.846 127 D CB -0.587 40.273 40.800 0.101 0.000 0.941 127 D HN 0.374 nan 8.370 nan 0.000 0.456 128 E N 0.496 120.729 120.200 0.055 0.000 2.051 128 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 128 E C 2.258 178.879 176.600 0.035 0.000 0.991 128 E CA 1.025 57.439 56.400 0.023 0.000 0.799 128 E CB -0.160 29.532 29.700 -0.015 0.000 0.748 128 E HN 0.341 nan 8.360 nan 0.000 0.449 129 A N 1.672 124.519 122.820 0.045 0.000 1.873 129 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 129 A C 2.432 180.075 177.584 0.098 0.000 1.186 129 A CA 1.622 53.690 52.037 0.051 0.000 0.616 129 A CB -0.777 18.241 19.000 0.029 0.000 0.823 129 A HN 0.288 nan 8.150 nan 0.000 0.442 130 A N -0.397 122.504 122.820 0.136 0.000 1.870 130 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 130 A C 2.260 179.910 177.584 0.112 0.000 1.224 130 A CA 2.394 54.530 52.037 0.165 0.000 0.650 130 A CB -1.352 17.747 19.000 0.164 0.000 0.836 130 A HN 0.533 nan 8.150 nan 0.000 0.454 131 V N 0.866 120.819 119.914 0.066 0.000 2.332 131 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 131 V C 2.466 178.564 176.094 0.006 0.000 1.055 131 V CA 2.297 64.606 62.300 0.015 0.000 1.038 131 V CB -1.000 30.831 31.823 0.013 0.000 0.651 131 V HN 0.727 nan 8.190 nan 0.000 0.450 132 N N -0.059 118.663 118.700 0.037 0.000 2.069 132 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 132 N C 1.846 177.403 175.510 0.079 0.000 1.031 132 N CA 1.722 54.797 53.050 0.041 0.000 0.852 132 N CB -0.110 38.406 38.487 0.048 0.000 1.018 132 N HN 0.408 nan 8.380 nan 0.000 0.423 133 L N 0.938 122.262 121.223 0.167 0.000 2.131 133 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 133 L C 2.569 179.562 176.870 0.206 0.000 1.092 133 L CA 0.999 56.036 54.840 0.328 0.000 0.759 133 L CB -0.440 41.947 42.059 0.547 0.000 0.903 133 L HN 0.157 nan 8.230 nan 0.000 0.435 134 A N -0.088 122.712 122.820 -0.034 0.000 2.084 134 A HA -0.233 4.087 4.320 -0.001 0.000 0.221 134 A C 2.014 179.361 177.584 -0.395 0.000 1.161 134 A CA 1.661 53.415 52.037 -0.472 0.000 0.653 134 A CB -0.334 18.348 19.000 -0.528 0.000 0.802 134 A HN 0.383 nan 8.150 nan 0.000 0.457 135 K N 0.206 120.538 120.400 -0.113 0.000 2.465 135 K HA 0.241 4.561 4.320 -0.001 0.000 0.176 135 K C 0.826 177.458 176.600 0.053 0.000 1.104 135 K CA 0.700 56.959 56.287 -0.047 0.000 1.160 135 K CB -0.402 32.084 32.500 -0.024 0.000 1.607 135 K HN 0.695 nan 8.250 nan 0.000 0.469 136 S N 0.455 116.192 115.700 0.061 0.000 3.418 136 S HA -0.217 4.253 4.470 -0.001 0.000 0.857 136 S C 0.554 175.271 174.600 0.195 0.000 1.161 136 S CA 0.723 58.995 58.200 0.121 0.000 0.994 136 S CB -0.456 62.867 63.200 0.205 0.000 0.757 136 S HN 0.490 nan 8.310 nan 0.000 0.273 137 R N 1.718 122.307 120.500 0.149 0.000 2.091 137 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 137 R C 2.073 178.515 176.300 0.236 0.000 1.136 137 R CA 2.149 58.342 56.100 0.156 0.000 0.959 137 R CB -0.427 29.942 30.300 0.116 0.000 0.856 137 R HN 0.839 nan 8.270 nan 0.000 0.437 138 W N 1.152 122.544 121.300 0.152 0.000 2.277 138 W HA -0.357 4.302 4.660 -0.001 0.000 0.330 138 W C 2.079 178.709 176.519 0.184 0.000 1.263 138 W CA 1.773 59.243 57.345 0.209 0.000 1.211 138 W CB -1.310 28.366 29.460 0.361 0.000 1.167 138 W HN 0.115 nan 8.180 nan 0.000 0.459 139 Y N 1.662 121.890 120.300 -0.120 0.000 2.102 139 Y HA -0.389 4.161 4.550 -0.001 0.000 0.280 139 Y C 2.319 178.083 175.900 -0.227 0.000 1.178 139 Y CA 2.939 60.785 58.100 -0.422 0.000 1.146 139 Y CB -1.283 37.099 38.460 -0.130 0.000 0.968 139 Y HN 0.210 nan 8.280 nan 0.000 0.504 140 N N -0.742 118.051 118.700 0.155 0.000 2.364 140 N HA -0.181 4.558 4.740 -0.001 0.000 0.183 140 N C 1.633 177.117 175.510 -0.042 0.000 1.022 140 N CA 0.992 54.099 53.050 0.096 0.000 0.883 140 N CB -0.092 38.486 38.487 0.151 0.000 0.965 140 N HN 0.554 nan 8.380 nan 0.000 0.438 141 Q N -0.957 118.806 119.800 -0.061 0.000 2.123 141 Q HA 0.012 4.351 4.340 -0.001 0.000 0.196 141 Q C 0.896 176.817 176.000 -0.131 0.000 0.958 141 Q CA 1.193 56.965 55.803 -0.052 0.000 0.841 141 Q CB 0.505 29.264 28.738 0.035 0.000 0.915 141 Q HN 0.319 nan 8.270 nan 0.000 0.455 142 T N -3.053 111.340 114.554 -0.267 0.000 3.415 142 T HA 0.246 4.595 4.350 -0.001 0.000 0.282 142 T C -2.168 172.268 174.700 -0.438 0.000 1.007 142 T CA -1.331 60.603 62.100 -0.276 0.000 0.958 142 T CB 0.436 69.189 68.868 -0.192 0.000 1.171 142 T HN -0.061 nan 8.240 nan 0.000 0.500 143 P HA -0.336 nan 4.420 nan 0.000 0.236 143 P C 1.107 178.112 177.300 -0.491 0.000 1.128 143 P CA 1.869 64.505 63.100 -0.773 0.000 0.971 143 P CB -0.042 31.383 31.700 -0.458 0.000 0.766 144 N N -0.695 117.835 118.700 -0.283 0.000 2.142 144 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 144 N C 2.038 177.444 175.510 -0.173 0.000 1.023 144 N CA 1.341 54.279 53.050 -0.185 0.000 0.852 144 N CB -0.848 37.566 38.487 -0.121 0.000 0.998 144 N HN 0.363 nan 8.380 nan 0.000 0.424 145 R N 1.035 121.436 120.500 -0.165 0.000 2.062 145 R HA 0.078 4.417 4.340 -0.001 0.000 0.229 145 R C 2.075 178.324 176.300 -0.086 0.000 1.128 145 R CA 1.273 57.328 56.100 -0.075 0.000 0.960 145 R CB -0.277 30.028 30.300 0.008 0.000 0.855 145 R HN 0.122 nan 8.270 nan 0.000 0.432 146 A N 1.619 124.243 122.820 -0.328 0.000 1.865 146 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 146 A C 2.132 179.646 177.584 -0.116 0.000 1.191 146 A CA 1.799 53.536 52.037 -0.499 0.000 0.623 146 A CB -0.675 17.624 19.000 -1.169 0.000 0.826 146 A HN 0.462 nan 8.150 nan 0.000 0.444 147 K N -0.781 119.534 120.400 -0.142 0.000 2.052 147 K HA -0.282 4.038 4.320 -0.001 0.000 0.215 147 K C 2.352 178.970 176.600 0.029 0.000 1.053 147 K CA 2.202 58.501 56.287 0.020 0.000 0.934 147 K CB -0.200 32.265 32.500 -0.059 0.000 0.717 147 K HN 0.424 nan 8.250 nan 0.000 0.450 148 R N -0.270 120.201 120.500 -0.048 0.000 2.070 148 R HA -0.117 4.223 4.340 -0.001 0.000 0.233 148 R C 2.228 178.594 176.300 0.110 0.000 1.137 148 R CA 1.718 57.748 56.100 -0.116 0.000 0.945 148 R CB -0.259 29.824 30.300 -0.363 0.000 0.845 148 R HN 0.066 nan 8.270 nan 0.000 0.430 149 V N 1.085 121.137 119.914 0.231 0.000 2.515 149 V HA -0.219 3.901 4.120 -0.001 0.000 0.250 149 V C 2.156 178.428 176.094 0.296 0.000 1.058 149 V CA 1.331 63.808 62.300 0.295 0.000 1.064 149 V CB -0.393 31.704 31.823 0.457 0.000 0.675 149 V HN 0.330 nan 8.190 nan 0.000 0.461 150 I N 0.071 120.857 120.570 0.361 0.000 2.353 150 I HA -0.150 4.020 4.170 -0.001 0.000 0.248 150 I C 2.479 178.760 176.117 0.273 0.000 1.119 150 I CA 1.568 63.120 61.300 0.419 0.000 1.417 150 I CB -1.290 36.935 38.000 0.375 0.000 1.078 150 I HN 0.325 nan 8.210 nan 0.000 0.421 151 T N 0.707 115.359 114.554 0.164 0.000 2.788 151 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 151 T C 1.905 176.629 174.700 0.040 0.000 1.044 151 T CA 1.795 63.951 62.100 0.093 0.000 1.139 151 T CB -0.259 68.639 68.868 0.051 0.000 0.867 151 T HN 0.341 nan 8.240 nan 0.000 0.454 152 T N 1.696 116.259 114.554 0.016 0.000 2.746 152 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 152 T C 1.549 176.132 174.700 -0.194 0.000 1.039 152 T CA 1.001 63.017 62.100 -0.141 0.000 1.142 152 T CB -0.468 68.281 68.868 -0.198 0.000 0.866 152 T HN 0.252 nan 8.240 nan 0.000 0.444 153 F N 1.334 121.233 119.950 -0.085 0.000 2.134 153 F HA 0.064 4.591 4.527 -0.001 0.000 0.299 153 F C 2.549 178.221 175.800 -0.213 0.000 1.097 153 F CA 0.680 58.593 58.000 -0.144 0.000 1.264 153 F CB -0.455 38.565 39.000 0.034 0.000 1.001 153 F HN -0.011 nan 8.300 nan 0.000 0.479 154 R N 0.010 120.593 120.500 0.138 0.000 2.070 154 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 154 R C 2.211 178.473 176.300 -0.064 0.000 1.138 154 R CA 2.308 58.465 56.100 0.094 0.000 0.936 154 R CB -0.611 29.766 30.300 0.129 0.000 0.839 154 R HN 0.373 nan 8.270 nan 0.000 0.429 155 T N -3.536 110.959 114.554 -0.098 0.000 3.065 155 T HA 0.169 4.519 4.350 -0.001 0.000 0.252 155 T C 1.275 175.831 174.700 -0.239 0.000 1.099 155 T CA 0.541 62.565 62.100 -0.128 0.000 1.063 155 T CB 0.418 69.243 68.868 -0.071 0.000 0.948 155 T HN 0.497 nan 8.240 nan 0.000 0.506 156 G N 1.654 110.241 108.800 -0.355 0.000 2.203 156 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.263 156 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.263 156 G C 0.254 174.943 174.900 -0.351 0.000 1.012 156 G CA 0.947 45.794 45.100 -0.422 0.000 0.749 156 G HN 1.301 nan 8.290 nan 0.000 0.512 157 T N -4.650 109.724 114.554 -0.300 0.000 2.907 157 T HA 0.556 4.906 4.350 -0.001 0.000 0.290 157 T C 0.373 174.911 174.700 -0.270 0.000 1.066 157 T CA -0.538 61.410 62.100 -0.254 0.000 1.012 157 T CB 1.227 70.045 68.868 -0.083 0.000 1.184 157 T HN 0.301 nan 8.240 nan 0.000 0.522 158 W N 0.987 122.288 121.300 0.002 0.000 3.447 158 W HA 0.214 4.874 4.660 -0.000 0.000 0.348 158 W C 1.074 177.648 176.519 0.092 0.000 1.220 158 W CA -0.567 56.810 57.345 0.054 0.000 1.809 158 W CB -0.091 29.387 29.460 0.030 0.000 1.040 158 W HN 0.746 nan 8.180 nan 0.000 0.735 159 D N 0.921 121.446 120.400 0.209 0.000 2.092 159 D HA -0.259 4.381 4.640 -0.001 0.000 0.193 159 D C 2.248 178.628 176.300 0.134 0.000 0.994 159 D CA 1.799 55.887 54.000 0.146 0.000 0.828 159 D CB -0.921 39.922 40.800 0.072 0.000 0.963 159 D HN 0.221 nan 8.370 nan 0.000 0.450 160 A N 0.352 123.233 122.820 0.102 0.000 2.054 160 A HA -0.236 4.083 4.320 -0.001 0.000 0.223 160 A C 1.626 179.090 177.584 -0.200 0.000 1.169 160 A CA 1.543 53.540 52.037 -0.067 0.000 0.655 160 A CB -0.933 17.972 19.000 -0.159 0.000 0.812 160 A HN 0.358 nan 8.150 nan 0.000 0.462 161 Y N -0.359 120.021 120.300 0.134 0.000 2.444 161 Y HA 0.100 4.649 4.550 -0.001 0.000 0.249 161 Y C 1.756 177.692 175.900 0.060 0.000 1.134 161 Y CA -0.024 58.140 58.100 0.106 0.000 1.261 161 Y CB -0.096 38.453 38.460 0.148 0.000 1.143 161 Y HN 0.502 nan 8.280 nan 0.000 0.523 162 K N 0.616 121.134 120.400 0.196 0.000 2.346 162 K HA -0.415 3.905 4.320 -0.001 0.000 0.215 162 K C 1.331 177.968 176.600 0.062 0.000 0.710 162 K CA 2.472 58.827 56.287 0.113 0.000 0.941 162 K CB -1.007 31.539 32.500 0.076 0.000 0.509 162 K HN 0.197 nan 8.250 nan 0.000 0.900 163 N N 0.708 119.433 118.700 0.042 0.000 2.422 163 N HA 0.127 4.866 4.740 -0.001 0.000 0.181 163 N C -0.393 175.130 175.510 0.021 0.000 1.080 163 N CA 0.526 53.589 53.050 0.022 0.000 0.893 163 N CB 0.164 38.659 38.487 0.014 0.000 0.973 163 N HN 0.242 nan 8.380 nan 0.000 0.456 164 L N 0.000 121.244 121.223 0.035 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.863 54.840 0.039 0.000 0.813 164 L CB 0.000 42.075 42.059 0.026 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502