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 1l00_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFAMGETG 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 0.000 175.838 176.300 -0.770 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.883 0.000 0.988 1 M CB 0.000 31.587 32.600 -1.688 0.000 1.302 2 N N 2.397 120.779 118.700 -0.529 0.000 2.761 2 N HA 0.529 5.268 4.740 -0.001 0.000 0.283 2 N C -0.046 175.359 175.510 -0.175 0.000 1.377 2 N CA -0.900 52.032 53.050 -0.198 0.000 0.791 2 N CB 0.476 38.957 38.487 -0.011 0.000 1.540 2 N HN 0.613 nan 8.380 nan 0.000 0.539 3 I N -0.509 120.017 120.570 -0.073 0.000 2.286 3 I HA 0.053 4.222 4.170 -0.001 0.000 0.248 3 I C 1.063 177.015 176.117 -0.275 0.000 1.115 3 I CA 1.163 62.344 61.300 -0.199 0.000 1.392 3 I CB -0.642 37.188 38.000 -0.283 0.000 1.065 3 I HN 0.597 nan 8.210 nan 0.000 0.418 4 F N 0.910 120.776 119.950 -0.140 0.000 2.146 4 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 4 F C 2.470 178.316 175.800 0.076 0.000 1.096 4 F CA 1.602 59.561 58.000 -0.068 0.000 1.275 4 F CB -0.745 38.177 39.000 -0.130 0.000 1.008 4 F HN 0.104 nan 8.300 nan 0.000 0.480 5 E N -0.151 120.124 120.200 0.126 0.000 2.106 5 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 5 E C 2.220 178.775 176.600 -0.076 0.000 0.984 5 E CA 1.157 57.559 56.400 0.004 0.000 0.806 5 E CB -0.257 29.370 29.700 -0.121 0.000 0.750 5 E HN 0.386 nan 8.360 nan 0.000 0.458 6 M N 0.587 120.060 119.600 -0.211 0.000 2.086 6 M HA -0.183 4.297 4.480 -0.001 0.000 0.261 6 M C 2.036 178.267 176.300 -0.115 0.000 1.067 6 M CA 1.524 56.619 55.300 -0.342 0.000 1.116 6 M CB 0.017 32.358 32.600 -0.432 0.000 1.348 6 M HN 0.139 nan 8.290 nan 0.000 0.407 7 L N -0.397 120.794 121.223 -0.054 0.000 2.141 7 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 7 L C 2.577 179.443 176.870 -0.006 0.000 1.094 7 L CA 1.019 55.840 54.840 -0.032 0.000 0.763 7 L CB -0.586 41.388 42.059 -0.142 0.000 0.908 7 L HN 0.329 nan 8.230 nan 0.000 0.437 8 R N 0.866 121.388 120.500 0.036 0.000 2.120 8 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 8 R C 2.011 178.308 176.300 -0.006 0.000 1.123 8 R CA 1.513 57.584 56.100 -0.049 0.000 0.975 8 R CB -0.450 29.862 30.300 0.020 0.000 0.866 8 R HN 0.247 nan 8.270 nan 0.000 0.446 9 I N 0.602 121.202 120.570 0.050 0.000 2.142 9 I HA -0.250 3.919 4.170 -0.001 0.000 0.240 9 I C 1.585 177.767 176.117 0.108 0.000 1.078 9 I CA 1.712 63.073 61.300 0.102 0.000 1.343 9 I CB -0.310 37.816 38.000 0.210 0.000 1.046 9 I HN 0.183 nan 8.210 nan 0.000 0.405 10 D N 0.226 120.719 120.400 0.154 0.000 2.178 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 10 D C 2.091 178.457 176.300 0.111 0.000 0.974 10 D CA 1.021 55.111 54.000 0.151 0.000 0.841 10 D CB -0.040 40.889 40.800 0.215 0.000 0.953 10 D HN 0.384 nan 8.370 nan 0.000 0.478 11 E N -0.232 120.015 120.200 0.078 0.000 2.340 11 E HA 0.252 4.601 4.350 -0.001 0.000 0.198 11 E C 1.349 177.963 176.600 0.025 0.000 0.961 11 E CA 0.539 56.995 56.400 0.092 0.000 0.905 11 E CB 0.698 30.479 29.700 0.135 0.000 0.884 11 E HN 0.165 nan 8.360 nan 0.000 0.491 12 G N 1.699 110.482 108.800 -0.028 0.000 2.828 12 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.463 12 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.463 12 G C -1.077 173.767 174.900 -0.093 0.000 1.394 12 G CA -0.201 44.858 45.100 -0.069 0.000 0.862 12 G HN 0.154 nan 8.290 nan 0.000 0.540 13 L N -0.091 121.069 121.223 -0.106 0.000 2.441 13 L HA 0.890 5.229 4.340 -0.001 0.000 0.270 13 L C -0.171 176.642 176.870 -0.096 0.000 0.973 13 L CA -0.803 53.986 54.840 -0.086 0.000 0.842 13 L CB 1.746 43.761 42.059 -0.073 0.000 1.239 13 L HN 0.732 nan 8.230 nan 0.000 0.406 14 R N 4.805 125.264 120.500 -0.068 0.000 2.480 14 R HA 0.511 4.850 4.340 -0.001 0.000 0.306 14 R C 0.364 176.710 176.300 0.076 0.000 0.958 14 R CA -0.495 55.569 56.100 -0.059 0.000 0.861 14 R CB 1.679 31.814 30.300 -0.274 0.000 1.171 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 2.479 123.732 121.223 0.051 0.000 2.599 15 L HA 0.109 4.448 4.340 -0.001 0.000 0.230 15 L C 0.413 177.336 176.870 0.088 0.000 1.141 15 L CA 0.578 55.456 54.840 0.064 0.000 0.877 15 L CB -0.531 41.549 42.059 0.035 0.000 1.009 15 L HN 0.477 nan 8.230 nan 0.000 0.447 16 K N -0.289 120.186 120.400 0.125 0.000 2.435 16 K HA 0.490 4.809 4.320 -0.001 0.000 0.251 16 K C -0.405 176.339 176.600 0.239 0.000 0.954 16 K CA -0.891 55.481 56.287 0.143 0.000 0.820 16 K CB 1.961 34.525 32.500 0.106 0.000 1.292 16 K HN -0.202 nan 8.250 nan 0.000 0.436 17 I N 3.006 123.692 120.570 0.194 0.000 2.919 17 I HA -0.106 4.063 4.170 -0.001 0.000 0.303 17 I C -0.383 175.905 176.117 0.284 0.000 1.221 17 I CA 0.697 62.119 61.300 0.204 0.000 1.444 17 I CB -0.301 37.805 38.000 0.177 0.000 1.331 17 I HN 0.702 nan 8.210 nan 0.000 0.572 18 Y N 4.344 124.736 120.300 0.153 0.000 2.638 18 Y HA 0.607 5.156 4.550 -0.001 0.000 0.335 18 Y C -1.496 174.415 175.900 0.018 0.000 1.155 18 Y CA -1.601 56.547 58.100 0.079 0.000 1.046 18 Y CB 1.034 39.523 38.460 0.049 0.000 1.303 18 Y HN 0.257 nan 8.280 nan 0.000 0.460 19 K N 2.583 123.003 120.400 0.034 0.000 2.185 19 K HA 0.218 4.537 4.320 -0.001 0.000 0.269 19 K C -0.910 175.694 176.600 0.007 0.000 0.987 19 K CA -0.786 55.398 56.287 -0.170 0.000 0.865 19 K CB 1.554 33.925 32.500 -0.215 0.000 1.090 19 K HN 0.902 nan 8.250 nan 0.000 0.450 20 D N 1.246 121.577 120.400 -0.115 0.000 2.369 20 D HA -0.028 4.611 4.640 -0.001 0.000 0.241 20 D C 0.661 176.950 176.300 -0.017 0.000 1.271 20 D CA 0.051 54.062 54.000 0.018 0.000 0.942 20 D CB 0.504 41.306 40.800 0.005 0.000 1.129 20 D HN 0.390 nan 8.370 nan 0.000 0.476 21 T N -0.138 114.427 114.554 0.019 0.000 2.699 21 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 21 T C 1.326 175.960 174.700 -0.111 0.000 1.036 21 T CA 1.426 63.512 62.100 -0.023 0.000 1.147 21 T CB -0.172 68.701 68.868 0.008 0.000 0.862 21 T HN 0.456 nan 8.240 nan 0.000 0.446 22 E N 0.029 120.114 120.200 -0.190 0.000 2.358 22 E HA 0.090 4.439 4.350 -0.001 0.000 0.195 22 E C 1.793 178.009 176.600 -0.639 0.000 1.010 22 E CA 0.697 56.864 56.400 -0.389 0.000 0.856 22 E CB -0.034 29.374 29.700 -0.486 0.000 0.795 22 E HN 0.668 nan 8.360 nan 0.000 0.504 23 G N 0.155 108.641 108.800 -0.525 0.000 2.192 23 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.193 23 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.193 23 G C -0.218 174.429 174.900 -0.422 0.000 0.999 23 G CA -0.116 44.711 45.100 -0.455 0.000 0.659 23 G HN 0.131 nan 8.290 nan 0.000 0.503 24 Y N -0.087 120.112 120.300 -0.167 0.000 2.335 24 Y HA 0.682 5.231 4.550 -0.001 0.000 0.323 24 Y C 0.531 176.255 175.900 -0.293 0.000 1.224 24 Y CA -1.980 56.002 58.100 -0.196 0.000 1.241 24 Y CB 0.404 38.809 38.460 -0.092 0.000 1.235 24 Y HN 0.093 nan 8.280 nan 0.000 0.492 25 Y N 1.363 121.706 120.300 0.073 0.000 2.587 25 Y HA 0.252 4.801 4.550 -0.002 0.000 0.344 25 Y C 0.345 176.155 175.900 -0.149 0.000 1.061 25 Y CA 0.143 58.206 58.100 -0.061 0.000 1.370 25 Y CB -0.084 38.362 38.460 -0.023 0.000 1.163 25 Y HN 0.549 nan 8.280 nan 0.000 0.527 26 T N 4.975 119.387 114.554 -0.237 0.000 2.906 26 T HA 0.703 5.052 4.350 -0.001 0.000 0.295 26 T C -1.094 173.378 174.700 -0.380 0.000 1.075 26 T CA -0.734 61.135 62.100 -0.386 0.000 1.005 26 T CB 2.014 70.439 68.868 -0.738 0.000 1.136 26 T HN 0.471 nan 8.240 nan 0.000 0.498 27 I N 0.078 120.637 120.570 -0.019 0.000 2.913 27 I HA 0.551 4.720 4.170 -0.001 0.000 0.302 27 I C 0.756 177.057 176.117 0.305 0.000 1.246 27 I CA 0.150 61.571 61.300 0.201 0.000 1.010 27 I CB 1.610 39.709 38.000 0.164 0.000 1.259 27 I HN 0.871 nan 8.210 nan 0.000 0.434 28 G N 5.701 114.671 108.800 0.284 0.000 2.596 28 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.304 28 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.304 28 G C 0.001 174.988 174.900 0.144 0.000 1.189 28 G CA 0.535 45.735 45.100 0.167 0.000 0.986 28 G HN 0.690 nan 8.290 nan 0.000 0.548 29 I N 2.529 123.133 120.570 0.057 0.000 2.317 29 I HA 0.494 4.663 4.170 -0.001 0.000 0.286 29 I C 1.410 177.644 176.117 0.196 0.000 1.119 29 I CA 0.793 62.053 61.300 -0.067 0.000 1.228 29 I CB 0.380 37.992 38.000 -0.646 0.000 1.476 29 I HN 1.714 nan 8.210 nan 0.000 0.514 30 G N 3.097 112.077 108.800 0.300 0.000 2.203 30 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.263 30 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.263 30 G C 0.241 175.276 174.900 0.226 0.000 1.012 30 G CA 0.105 45.414 45.100 0.349 0.000 0.749 30 G HN 0.752 nan 8.290 nan 0.000 0.512 31 H N -0.231 118.926 119.070 0.146 0.000 3.067 31 H HA 0.503 5.058 4.556 -0.001 0.000 0.265 31 H C 0.694 176.022 175.328 0.000 0.000 1.234 31 H CA -0.819 55.268 56.048 0.065 0.000 1.452 31 H CB 0.181 30.003 29.762 0.100 0.000 1.527 31 H HN 0.311 nan 8.280 nan 0.000 0.486 32 L N 5.698 126.684 121.223 -0.395 0.000 2.513 32 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 32 L C -0.136 176.540 176.870 -0.323 0.000 1.187 32 L CA 0.549 55.217 54.840 -0.286 0.000 0.895 32 L CB 0.153 42.065 42.059 -0.246 0.000 1.147 32 L HN 0.818 nan 8.230 nan 0.000 0.483 33 L N 2.989 124.145 121.223 -0.112 0.000 2.185 33 L HA 0.249 4.588 4.340 -0.001 0.000 0.198 33 L C 0.920 177.758 176.870 -0.054 0.000 1.079 33 L CA 0.752 55.571 54.840 -0.035 0.000 0.780 33 L CB -0.260 41.830 42.059 0.051 0.000 0.955 33 L HN 0.748 nan 8.230 nan 0.000 0.462 34 T N -1.789 112.752 114.554 -0.021 0.000 2.894 34 T HA 0.264 4.613 4.350 -0.001 0.000 0.309 34 T C -0.132 174.514 174.700 -0.090 0.000 1.208 34 T CA -0.666 61.402 62.100 -0.052 0.000 1.016 34 T CB 1.700 70.561 68.868 -0.013 0.000 1.192 34 T HN 0.003 nan 8.240 nan 0.000 0.491 35 K N 1.127 121.383 120.400 -0.239 0.000 2.393 35 K HA 0.159 4.478 4.320 -0.001 0.000 0.193 35 K C 1.020 177.559 176.600 -0.102 0.000 1.026 35 K CA -0.034 55.947 56.287 -0.510 0.000 1.064 35 K CB 0.349 32.429 32.500 -0.700 0.000 0.833 35 K HN 0.511 nan 8.250 nan 0.000 0.521 36 S N 1.686 117.388 115.700 0.004 0.000 2.592 36 S HA 0.133 4.602 4.470 -0.001 0.000 0.271 36 S C -1.796 172.928 174.600 0.205 0.000 1.326 36 S CA -1.286 56.962 58.200 0.079 0.000 1.024 36 S CB 0.947 64.166 63.200 0.032 0.000 0.921 36 S HN -0.134 nan 8.310 nan 0.000 0.527 37 P HA 0.053 nan 4.420 nan 0.000 0.226 37 P C 0.204 177.642 177.300 0.230 0.000 1.153 37 P CA 0.481 63.714 63.100 0.222 0.000 0.777 37 P CB -0.054 31.724 31.700 0.130 0.000 0.794 38 S N 0.199 115.955 115.700 0.094 0.000 2.439 38 S HA 0.149 4.618 4.470 -0.001 0.000 0.282 38 S C 1.074 175.517 174.600 -0.261 0.000 1.170 38 S CA -0.670 57.517 58.200 -0.021 0.000 1.054 38 S CB -0.108 63.074 63.200 -0.029 0.000 0.956 38 S HN -0.105 nan 8.310 nan 0.000 0.490 39 L N 5.976 127.003 121.223 -0.328 0.000 2.349 39 L HA -0.015 4.324 4.340 -0.001 0.000 0.220 39 L C 1.707 178.352 176.870 -0.374 0.000 1.130 39 L CA 1.733 56.188 54.840 -0.642 0.000 0.791 39 L CB -0.415 41.484 42.059 -0.266 0.000 0.918 39 L HN 0.621 nan 8.230 nan 0.000 0.444 40 N N -0.182 118.394 118.700 -0.208 0.000 2.290 40 N HA -0.002 4.737 4.740 -0.001 0.000 0.179 40 N C 1.850 177.279 175.510 -0.134 0.000 1.016 40 N CA 1.230 54.198 53.050 -0.135 0.000 0.871 40 N CB -0.259 38.183 38.487 -0.075 0.000 0.987 40 N HN 0.490 nan 8.380 nan 0.000 0.431 41 A N 1.476 124.215 122.820 -0.135 0.000 1.859 41 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 41 A C 2.382 179.890 177.584 -0.128 0.000 1.198 41 A CA 2.407 54.383 52.037 -0.102 0.000 0.629 41 A CB -1.212 17.748 19.000 -0.068 0.000 0.830 41 A HN 0.298 nan 8.150 nan 0.000 0.446 42 A N -0.438 122.248 122.820 -0.222 0.000 1.915 42 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 42 A C 2.090 179.586 177.584 -0.147 0.000 1.198 42 A CA 2.439 54.343 52.037 -0.221 0.000 0.647 42 A CB -0.560 18.126 19.000 -0.523 0.000 0.825 42 A HN 0.554 nan 8.150 nan 0.000 0.456 43 K N -0.462 119.839 120.400 -0.164 0.000 2.283 43 K HA -0.062 4.257 4.320 -0.001 0.000 0.202 43 K C 2.330 178.899 176.600 -0.052 0.000 1.048 43 K CA 1.120 57.355 56.287 -0.087 0.000 0.948 43 K CB -0.090 32.364 32.500 -0.076 0.000 0.742 43 K HN 0.556 nan 8.250 nan 0.000 0.458 44 S N 0.432 116.098 115.700 -0.057 0.000 2.388 44 S HA -0.065 4.404 4.470 -0.001 0.000 0.223 44 S C 1.749 176.338 174.600 -0.019 0.000 1.034 44 S CA 0.656 58.836 58.200 -0.034 0.000 0.963 44 S CB -0.036 63.143 63.200 -0.035 0.000 0.827 44 S HN 0.130 nan 8.310 nan 0.000 0.481 45 E N 1.304 121.492 120.200 -0.019 0.000 2.085 45 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 45 E C 2.044 178.659 176.600 0.024 0.000 0.994 45 E CA 1.009 57.411 56.400 0.004 0.000 0.801 45 E CB -0.729 28.972 29.700 0.002 0.000 0.743 45 E HN 0.520 nan 8.360 nan 0.000 0.453 46 L N 1.590 122.823 121.223 0.016 0.000 2.046 46 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 46 L C 1.462 178.340 176.870 0.012 0.000 1.077 46 L CA 1.949 56.804 54.840 0.026 0.000 0.747 46 L CB -0.452 41.621 42.059 0.024 0.000 0.896 46 L HN -0.069 nan 8.230 nan 0.000 0.432 47 D N -0.459 119.942 120.400 0.002 0.000 2.149 47 D HA -0.190 4.449 4.640 -0.001 0.000 0.201 47 D C 2.092 178.393 176.300 0.002 0.000 0.972 47 D CA 1.388 55.388 54.000 0.000 0.000 0.835 47 D CB -0.034 40.764 40.800 -0.004 0.000 0.966 47 D HN 0.499 nan 8.370 nan 0.000 0.476 48 K N 1.084 121.487 120.400 0.004 0.000 2.025 48 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 48 K C 2.026 178.633 176.600 0.011 0.000 1.049 48 K CA 1.379 57.669 56.287 0.006 0.000 0.933 48 K CB -0.099 32.405 32.500 0.006 0.000 0.714 48 K HN -0.026 nan 8.250 nan 0.000 0.438 49 A N 1.025 123.857 122.820 0.019 0.000 1.972 49 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 49 A C 1.977 179.553 177.584 -0.013 0.000 1.169 49 A CA 1.349 53.394 52.037 0.013 0.000 0.635 49 A CB -0.361 18.654 19.000 0.025 0.000 0.810 49 A HN 0.374 nan 8.150 nan 0.000 0.446 50 I N -2.146 118.418 120.570 -0.010 0.000 2.867 50 I HA 0.170 4.339 4.170 -0.001 0.000 0.265 50 I C 1.849 177.963 176.117 -0.005 0.000 1.162 50 I CA 1.238 62.531 61.300 -0.012 0.000 1.471 50 I CB -1.327 36.668 38.000 -0.009 0.000 1.123 50 I HN 0.527 nan 8.210 nan 0.000 0.440 51 G N 2.374 111.173 108.800 -0.002 0.000 2.131 51 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.223 51 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.223 51 G C 0.387 175.286 174.900 -0.001 0.000 0.990 51 G CA 0.295 45.394 45.100 -0.001 0.000 0.671 51 G HN 0.597 nan 8.290 nan 0.000 0.521 52 R N -1.664 118.836 120.500 -0.001 0.000 2.734 52 R HA 0.542 4.881 4.340 -0.001 0.000 0.271 52 R C -1.126 175.174 176.300 -0.000 0.000 1.021 52 R CA -0.964 55.136 56.100 -0.000 0.000 0.893 52 R CB 0.262 30.562 30.300 0.001 0.000 1.244 52 R HN -0.013 nan 8.270 nan 0.000 0.464 53 N N 0.492 119.192 118.700 -0.000 0.000 2.416 53 N HA 0.139 4.878 4.740 -0.001 0.000 0.265 53 N C -0.263 175.247 175.510 0.002 0.000 1.195 53 N CA -0.127 52.922 53.050 -0.001 0.000 0.943 53 N CB 0.674 39.161 38.487 -0.001 0.000 1.115 53 N HN 0.518 nan 8.380 nan 0.000 0.481 54 C N 1.054 120.356 119.300 0.002 0.000 2.791 54 C HA 0.259 4.718 4.460 -0.001 0.000 0.288 54 C C 1.224 176.219 174.990 0.009 0.000 1.271 54 C CA -0.371 58.652 59.018 0.007 0.000 1.726 54 C CB -1.460 26.287 27.740 0.011 0.000 2.145 54 C HN 0.958 nan 8.230 nan 0.000 0.572 55 N N 0.154 118.856 118.700 0.003 0.000 2.725 55 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 55 N C 0.794 176.310 175.510 0.011 0.000 1.103 55 N CA 0.392 53.444 53.050 0.003 0.000 0.707 55 N CB -0.882 37.608 38.487 0.005 0.000 1.043 55 N HN 0.831 nan 8.380 nan 0.000 0.553 56 G N -2.010 106.799 108.800 0.014 0.000 2.157 56 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.248 56 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.248 56 G C -0.188 174.741 174.900 0.048 0.000 0.979 56 G CA 0.287 45.406 45.100 0.032 0.000 0.650 56 G HN 0.502 nan 8.290 nan 0.000 0.529 57 V N 1.711 121.647 119.914 0.037 0.000 2.760 57 V HA 0.781 4.901 4.120 -0.001 0.000 0.309 57 V C 0.307 176.422 176.094 0.034 0.000 1.077 57 V CA -0.384 61.940 62.300 0.041 0.000 0.910 57 V CB 2.001 33.844 31.823 0.033 0.000 1.008 57 V HN 0.789 nan 8.190 nan 0.000 0.424 58 I N 1.077 121.671 120.570 0.039 0.000 3.042 58 I HA 0.868 5.037 4.170 -0.001 0.000 0.310 58 I C 0.167 176.301 176.117 0.027 0.000 1.117 58 I CA -0.588 60.730 61.300 0.030 0.000 1.003 58 I CB 2.565 40.584 38.000 0.032 0.000 1.228 58 I HN 0.663 nan 8.210 nan 0.000 0.443 59 T N -0.221 114.345 114.554 0.020 0.000 2.874 59 T HA 0.333 4.682 4.350 -0.001 0.000 0.281 59 T C 0.774 175.486 174.700 0.019 0.000 0.994 59 T CA -0.409 61.701 62.100 0.016 0.000 1.015 59 T CB 1.700 70.575 68.868 0.011 0.000 1.028 59 T HN 0.855 nan 8.240 nan 0.000 0.523 60 K N 0.353 120.762 120.400 0.015 0.000 2.020 60 K HA -0.182 4.137 4.320 -0.001 0.000 0.212 60 K C 1.789 178.403 176.600 0.024 0.000 1.050 60 K CA 2.205 58.502 56.287 0.017 0.000 0.929 60 K CB -0.436 32.070 32.500 0.010 0.000 0.714 60 K HN 0.695 nan 8.250 nan 0.000 0.443 61 D N 0.274 120.684 120.400 0.017 0.000 2.172 61 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 61 D C 1.637 177.951 176.300 0.023 0.000 0.999 61 D CA 1.415 55.425 54.000 0.017 0.000 0.856 61 D CB 0.084 40.889 40.800 0.008 0.000 0.934 61 D HN 0.330 nan 8.370 nan 0.000 0.453 62 E N -0.303 119.910 120.200 0.021 0.000 2.107 62 E HA -0.028 4.321 4.350 -0.001 0.000 0.191 62 E C 2.103 178.719 176.600 0.026 0.000 0.982 62 E CA 0.754 57.164 56.400 0.017 0.000 0.809 62 E CB -0.032 29.674 29.700 0.010 0.000 0.756 62 E HN 0.241 nan 8.360 nan 0.000 0.459 63 A N 1.257 124.101 122.820 0.040 0.000 1.930 63 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 63 A C 1.873 179.529 177.584 0.120 0.000 1.175 63 A CA 1.332 53.405 52.037 0.060 0.000 0.627 63 A CB -0.272 18.756 19.000 0.046 0.000 0.815 63 A HN 0.127 nan 8.150 nan 0.000 0.443 64 E N -0.755 119.517 120.200 0.120 0.000 2.158 64 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 64 E C 2.007 178.713 176.600 0.176 0.000 0.982 64 E CA 1.111 57.628 56.400 0.194 0.000 0.823 64 E CB -0.010 29.759 29.700 0.115 0.000 0.766 64 E HN 0.640 nan 8.360 nan 0.000 0.468 65 K N 0.945 121.403 120.400 0.098 0.000 2.025 65 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 65 K C 1.959 178.613 176.600 0.090 0.000 1.049 65 K CA 0.919 57.246 56.287 0.066 0.000 0.933 65 K CB -0.063 32.455 32.500 0.029 0.000 0.714 65 K HN 0.038 nan 8.250 nan 0.000 0.438 66 L N 0.065 121.334 121.223 0.077 0.000 2.042 66 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 66 L C 2.425 179.445 176.870 0.250 0.000 1.076 66 L CA 1.176 56.041 54.840 0.042 0.000 0.749 66 L CB -0.515 41.462 42.059 -0.137 0.000 0.893 66 L HN 0.245 nan 8.230 nan 0.000 0.432 67 F N 1.194 121.232 119.950 0.146 0.000 2.146 67 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 67 F C 2.422 178.403 175.800 0.300 0.000 1.096 67 F CA 1.204 59.358 58.000 0.256 0.000 1.275 67 F CB -0.533 38.603 39.000 0.225 0.000 1.008 67 F HN 0.096 nan 8.300 nan 0.000 0.480 68 N N 0.672 119.506 118.700 0.223 0.000 2.069 68 N HA -0.213 4.526 4.740 -0.001 0.000 0.191 68 N C 1.842 177.434 175.510 0.137 0.000 1.031 68 N CA 1.731 54.864 53.050 0.138 0.000 0.852 68 N CB -0.615 37.902 38.487 0.049 0.000 1.018 68 N HN 0.503 nan 8.380 nan 0.000 0.423 69 Q N 0.418 120.301 119.800 0.138 0.000 2.061 69 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 69 Q C 1.255 177.343 176.000 0.147 0.000 0.984 69 Q CA 1.266 57.140 55.803 0.120 0.000 0.846 69 Q CB -0.076 28.723 28.738 0.102 0.000 0.902 69 Q HN 0.346 nan 8.270 nan 0.000 0.421 70 D N 0.033 120.578 120.400 0.241 0.000 2.092 70 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 70 D C 2.033 178.502 176.300 0.283 0.000 0.994 70 D CA 1.060 55.245 54.000 0.309 0.000 0.828 70 D CB -0.355 40.767 40.800 0.538 0.000 0.963 70 D HN 0.034 nan 8.370 nan 0.000 0.450 71 V N 0.958 120.983 119.914 0.186 0.000 2.287 71 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 71 V C 2.134 178.217 176.094 -0.018 0.000 1.053 71 V CA 2.045 64.318 62.300 -0.045 0.000 1.027 71 V CB -0.557 30.951 31.823 -0.525 0.000 0.646 71 V HN 0.121 nan 8.190 nan 0.000 0.447 72 D N 0.143 120.556 120.400 0.023 0.000 2.104 72 D HA -0.188 4.451 4.640 -0.001 0.000 0.194 72 D C 2.096 178.407 176.300 0.018 0.000 0.994 72 D CA 1.716 55.731 54.000 0.025 0.000 0.830 72 D CB -0.202 40.627 40.800 0.047 0.000 0.959 72 D HN 0.386 nan 8.370 nan 0.000 0.452 73 A N 0.235 123.079 122.820 0.041 0.000 1.930 73 A HA 0.072 4.391 4.320 -0.001 0.000 0.217 73 A C 2.324 179.913 177.584 0.009 0.000 1.175 73 A CA 2.022 54.073 52.037 0.024 0.000 0.627 73 A CB -0.981 18.039 19.000 0.034 0.000 0.815 73 A HN 0.332 nan 8.150 nan 0.000 0.443 74 A N -0.368 122.476 122.820 0.038 0.000 1.865 74 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 74 A C 2.236 179.800 177.584 -0.033 0.000 1.191 74 A CA 1.954 54.011 52.037 0.033 0.000 0.623 74 A CB -1.100 17.976 19.000 0.127 0.000 0.826 74 A HN 0.419 nan 8.150 nan 0.000 0.444 75 V N 0.086 119.966 119.914 -0.057 0.000 2.295 75 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 75 V C 2.623 178.625 176.094 -0.154 0.000 1.049 75 V CA 2.293 64.512 62.300 -0.135 0.000 1.024 75 V CB -0.876 30.884 31.823 -0.105 0.000 0.648 75 V HN 0.512 nan 8.190 nan 0.000 0.447 76 R N 0.056 120.502 120.500 -0.089 0.000 2.148 76 R HA -0.073 4.266 4.340 -0.001 0.000 0.227 76 R C 2.414 178.666 176.300 -0.079 0.000 1.103 76 R CA 1.188 57.241 56.100 -0.079 0.000 0.983 76 R CB -0.679 29.595 30.300 -0.042 0.000 0.874 76 R HN 0.617 nan 8.270 nan 0.000 0.451 77 G N 1.549 110.307 108.800 -0.071 0.000 2.453 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 77 G C 1.435 176.286 174.900 -0.081 0.000 1.201 77 G CA 0.539 45.602 45.100 -0.062 0.000 0.784 77 G HN 0.132 nan 8.290 nan 0.000 0.545 78 I N 0.656 121.157 120.570 -0.115 0.000 2.145 78 I HA -0.236 3.933 4.170 -0.001 0.000 0.244 78 I C 2.664 178.689 176.117 -0.154 0.000 1.075 78 I CA 1.048 62.262 61.300 -0.144 0.000 1.332 78 I CB -0.229 37.618 38.000 -0.254 0.000 1.033 78 I HN 0.125 nan 8.210 nan 0.000 0.410 79 L N -0.293 120.814 121.223 -0.194 0.000 2.362 79 L HA -0.141 4.198 4.340 -0.001 0.000 0.219 79 L C 2.505 179.330 176.870 -0.075 0.000 1.134 79 L CA 0.914 55.665 54.840 -0.149 0.000 0.807 79 L CB -0.420 41.542 42.059 -0.162 0.000 0.927 79 L HN 0.205 nan 8.230 nan 0.000 0.447 80 R N -0.669 119.792 120.500 -0.065 0.000 2.254 80 R HA 0.068 4.408 4.340 -0.001 0.000 0.193 80 R C 0.865 177.147 176.300 -0.031 0.000 0.929 80 R CA -0.137 55.938 56.100 -0.041 0.000 1.038 80 R CB 0.397 30.672 30.300 -0.040 0.000 1.009 80 R HN 0.173 nan 8.270 nan 0.000 0.512 81 N N 0.355 119.034 118.700 -0.036 0.000 2.458 81 N HA 0.034 4.773 4.740 -0.001 0.000 0.270 81 N C 0.264 175.768 175.510 -0.010 0.000 1.102 81 N CA 0.217 53.254 53.050 -0.022 0.000 0.967 81 N CB 1.797 40.269 38.487 -0.025 0.000 1.078 81 N HN 0.158 nan 8.380 nan 0.000 0.471 82 A N 4.171 126.989 122.820 -0.004 0.000 2.067 82 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 82 A C 1.928 179.518 177.584 0.010 0.000 1.158 82 A CA 1.265 53.304 52.037 0.003 0.000 0.661 82 A CB 0.049 19.050 19.000 0.002 0.000 0.801 82 A HN 0.710 nan 8.150 nan 0.000 0.452 83 K N -0.610 119.796 120.400 0.010 0.000 2.166 83 K HA 0.272 4.591 4.320 -0.001 0.000 0.201 83 K C 1.715 178.332 176.600 0.029 0.000 1.052 83 K CA 0.486 56.784 56.287 0.018 0.000 0.969 83 K CB -0.132 32.380 32.500 0.018 0.000 0.761 83 K HN 0.419 nan 8.250 nan 0.000 0.459 84 L N 0.709 121.947 121.223 0.025 0.000 2.044 84 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 84 L C 2.442 179.354 176.870 0.070 0.000 1.075 84 L CA 1.114 55.978 54.840 0.040 0.000 0.747 84 L CB -0.400 41.666 42.059 0.011 0.000 0.903 84 L HN 0.162 nan 8.230 nan 0.000 0.435 85 K N 0.331 120.754 120.400 0.038 0.000 2.034 85 K HA -0.210 4.109 4.320 -0.001 0.000 0.214 85 K C -0.450 176.217 176.600 0.112 0.000 1.051 85 K CA 2.099 58.419 56.287 0.055 0.000 0.931 85 K CB -0.972 31.538 32.500 0.016 0.000 0.715 85 K HN 0.218 nan 8.250 nan 0.000 0.446 86 P HA -0.092 nan 4.420 nan 0.000 0.217 86 P C 1.608 178.963 177.300 0.092 0.000 1.150 86 P CA 1.032 64.177 63.100 0.075 0.000 0.832 86 P CB -0.088 31.639 31.700 0.045 0.000 0.787 87 V N -0.827 119.148 119.914 0.102 0.000 2.295 87 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 87 V C 2.584 178.772 176.094 0.157 0.000 1.049 87 V CA 1.786 64.151 62.300 0.109 0.000 1.024 87 V CB -1.746 30.139 31.823 0.102 0.000 0.648 87 V HN -0.029 nan 8.190 nan 0.000 0.447 88 Y N 1.553 121.887 120.300 0.057 0.000 2.128 88 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 88 Y C 2.446 178.379 175.900 0.055 0.000 1.154 88 Y CA 2.158 60.295 58.100 0.061 0.000 1.149 88 Y CB -0.352 38.133 38.460 0.043 0.000 0.976 88 Y HN 0.290 nan 8.280 nan 0.000 0.505 89 D N -0.811 119.733 120.400 0.240 0.000 2.182 89 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 89 D C 2.366 178.700 176.300 0.056 0.000 0.986 89 D CA 1.632 55.716 54.000 0.139 0.000 0.847 89 D CB -0.492 40.383 40.800 0.125 0.000 0.942 89 D HN 0.473 nan 8.370 nan 0.000 0.467 90 S N -0.628 115.108 115.700 0.060 0.000 2.522 90 S HA 0.005 4.474 4.470 -0.001 0.000 0.227 90 S C 0.932 175.568 174.600 0.060 0.000 0.986 90 S CA -0.074 58.158 58.200 0.053 0.000 0.929 90 S CB -0.123 63.111 63.200 0.056 0.000 0.769 90 S HN 0.083 nan 8.310 nan 0.000 0.529 91 L N 2.697 123.928 121.223 0.012 0.000 2.375 91 L HA 0.432 4.771 4.340 -0.001 0.000 0.268 91 L C 0.495 177.321 176.870 -0.074 0.000 1.058 91 L CA -1.110 53.740 54.840 0.017 0.000 0.803 91 L CB 0.707 42.757 42.059 -0.016 0.000 1.212 91 L HN 0.321 nan 8.230 nan 0.000 0.451 92 D N 1.034 121.396 120.400 -0.063 0.000 2.369 92 D HA 0.022 4.661 4.640 -0.001 0.000 0.241 92 D C 0.789 176.987 176.300 -0.171 0.000 1.271 92 D CA -0.038 53.899 54.000 -0.106 0.000 0.942 92 D CB 1.271 42.001 40.800 -0.117 0.000 1.129 92 D HN 0.582 nan 8.370 nan 0.000 0.476 93 A N 0.521 123.251 122.820 -0.150 0.000 1.930 93 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 93 A C 2.377 179.832 177.584 -0.216 0.000 1.175 93 A CA 1.255 53.200 52.037 -0.153 0.000 0.627 93 A CB -0.739 18.220 19.000 -0.070 0.000 0.815 93 A HN 0.430 nan 8.150 nan 0.000 0.443 94 V N 0.049 119.771 119.914 -0.321 0.000 2.323 94 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 94 V C 2.551 178.333 176.094 -0.520 0.000 1.041 94 V CA 2.024 63.982 62.300 -0.570 0.000 1.025 94 V CB -0.832 30.497 31.823 -0.823 0.000 0.656 94 V HN 0.524 nan 8.190 nan 0.000 0.451 95 R N -0.081 120.177 120.500 -0.404 0.000 2.127 95 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 95 R C 2.505 178.673 176.300 -0.220 0.000 1.134 95 R CA 1.374 57.291 56.100 -0.304 0.000 0.975 95 R CB -0.394 29.803 30.300 -0.171 0.000 0.865 95 R HN 0.464 nan 8.270 nan 0.000 0.447 96 R N 0.116 120.464 120.500 -0.253 0.000 2.091 96 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 96 R C 2.457 178.695 176.300 -0.103 0.000 1.136 96 R CA 1.801 57.728 56.100 -0.289 0.000 0.959 96 R CB -0.498 29.483 30.300 -0.532 0.000 0.856 96 R HN 0.274 nan 8.270 nan 0.000 0.437 97 C N -0.122 119.091 119.300 -0.145 0.000 2.413 97 C HA -0.123 4.336 4.460 -0.001 0.000 0.276 97 C C 2.904 177.811 174.990 -0.139 0.000 1.248 97 C CA 0.738 59.704 59.018 -0.086 0.000 1.742 97 C CB -1.071 26.664 27.740 -0.007 0.000 2.017 97 C HN 0.618 nan 8.230 nan 0.000 0.481 98 A N 0.101 122.720 122.820 -0.334 0.000 1.883 98 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 98 A C 2.047 179.446 177.584 -0.308 0.000 1.186 98 A CA 1.827 53.525 52.037 -0.564 0.000 0.624 98 A CB -0.706 17.418 19.000 -1.460 0.000 0.822 98 A HN 0.488 nan 8.150 nan 0.000 0.444 99 L N -0.098 121.115 121.223 -0.016 0.000 2.083 99 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 99 L C 2.203 179.166 176.870 0.156 0.000 1.083 99 L CA 1.581 56.602 54.840 0.301 0.000 0.752 99 L CB -0.375 41.905 42.059 0.370 0.000 0.899 99 L HN 0.451 nan 8.230 nan 0.000 0.433 100 I N -0.557 120.085 120.570 0.119 0.000 2.315 100 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 100 I C 2.336 178.496 176.117 0.071 0.000 1.117 100 I CA 1.146 62.501 61.300 0.092 0.000 1.404 100 I CB -0.586 37.450 38.000 0.059 0.000 1.071 100 I HN 0.428 nan 8.210 nan 0.000 0.419 101 N N 1.579 120.298 118.700 0.032 0.000 2.084 101 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 101 N C 1.975 177.576 175.510 0.151 0.000 1.030 101 N CA 1.750 54.841 53.050 0.069 0.000 0.849 101 N CB -0.097 38.420 38.487 0.050 0.000 1.012 101 N HN 0.262 nan 8.380 nan 0.000 0.423 102 M N 0.201 119.844 119.600 0.071 0.000 2.080 102 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 102 M C 2.273 178.523 176.300 -0.083 0.000 1.068 102 M CA 1.320 56.567 55.300 -0.088 0.000 1.109 102 M CB -0.378 32.104 32.600 -0.197 0.000 1.342 102 M HN -0.029 nan 8.290 nan 0.000 0.405 103 V N -0.016 119.890 119.914 -0.013 0.000 2.332 103 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 103 V C 2.124 178.245 176.094 0.045 0.000 1.055 103 V CA 1.969 64.260 62.300 -0.016 0.000 1.038 103 V CB -0.873 30.954 31.823 0.007 0.000 0.651 103 V HN 0.377 nan 8.190 nan 0.000 0.450 104 F N 1.438 121.371 119.950 -0.029 0.000 2.134 104 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 104 F C 2.249 178.061 175.800 0.020 0.000 1.097 104 F CA 1.629 59.635 58.000 0.010 0.000 1.264 104 F CB -0.399 38.629 39.000 0.047 0.000 1.001 104 F HN 0.076 nan 8.300 nan 0.000 0.479 105 A N 0.424 123.386 122.820 0.236 0.000 1.968 105 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 105 A C 2.011 179.583 177.584 -0.021 0.000 1.169 105 A CA 1.527 53.650 52.037 0.142 0.000 0.638 105 A CB -0.677 18.474 19.000 0.252 0.000 0.812 105 A HN 0.594 nan 8.150 nan 0.000 0.446 106 M N -2.618 116.920 119.600 -0.103 0.000 2.511 106 M HA 0.482 4.961 4.480 -0.001 0.000 0.387 106 M C 0.500 176.722 176.300 -0.130 0.000 1.112 106 M CA 0.316 55.538 55.300 -0.130 0.000 0.921 106 M CB 0.327 32.789 32.600 -0.229 0.000 1.501 106 M HN 0.776 nan 8.290 nan 0.000 0.538 107 G N 1.837 110.563 108.800 -0.124 0.000 2.901 107 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.654 107 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.654 107 G C -0.037 174.804 174.900 -0.099 0.000 1.550 107 G CA 0.267 45.303 45.100 -0.107 0.000 0.978 107 G HN 0.659 nan 8.290 nan 0.000 0.566 108 E N -0.378 119.777 120.200 -0.075 0.000 2.070 108 E HA -0.173 4.176 4.350 -0.001 0.000 0.197 108 E C 2.799 179.365 176.600 -0.055 0.000 1.004 108 E CA 2.150 58.513 56.400 -0.061 0.000 0.805 108 E CB -0.143 29.529 29.700 -0.047 0.000 0.744 108 E HN 0.653 nan 8.360 nan 0.000 0.451 109 T N -0.463 114.064 114.554 -0.045 0.000 2.708 109 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 109 T C 1.784 176.476 174.700 -0.013 0.000 1.037 109 T CA 1.145 63.231 62.100 -0.023 0.000 1.146 109 T CB -0.640 68.218 68.868 -0.017 0.000 0.865 109 T HN 0.373 nan 8.240 nan 0.000 0.435 110 G N 1.209 109.985 108.800 -0.041 0.000 2.446 110 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 110 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 110 G C 1.716 176.552 174.900 -0.107 0.000 1.168 110 G CA 0.973 46.052 45.100 -0.035 0.000 0.771 110 G HN 0.433 nan 8.290 nan 0.000 0.551 111 V N 1.660 121.435 119.914 -0.230 0.000 2.295 111 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 111 V C 3.303 179.340 176.094 -0.096 0.000 1.049 111 V CA 1.997 64.093 62.300 -0.340 0.000 1.024 111 V CB -0.954 30.698 31.823 -0.285 0.000 0.648 111 V HN 0.463 nan 8.190 nan 0.000 0.447 112 A N 0.483 123.290 122.820 -0.021 0.000 2.178 112 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 112 A C 2.260 179.905 177.584 0.103 0.000 1.157 112 A CA 1.454 53.513 52.037 0.038 0.000 0.689 112 A CB -0.933 18.078 19.000 0.018 0.000 0.787 112 A HN 0.566 nan 8.150 nan 0.000 0.465 113 G N -1.374 107.529 108.800 0.170 0.000 2.471 113 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.219 113 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.219 113 G C 0.504 175.565 174.900 0.268 0.000 1.125 113 G CA 0.171 45.399 45.100 0.214 0.000 0.775 113 G HN 0.397 nan 8.290 nan 0.000 0.548 114 F N 2.598 122.535 119.950 -0.022 0.000 2.798 114 F HA 0.146 4.671 4.527 -0.003 0.000 0.324 114 F C 2.385 178.168 175.800 -0.027 0.000 1.210 114 F CA -0.303 57.683 58.000 -0.022 0.000 1.379 114 F CB -0.867 38.111 39.000 -0.037 0.000 1.368 114 F HN 0.111 nan 8.300 nan 0.000 0.565 115 T N -1.703 112.908 114.554 0.095 0.000 2.624 115 T HA -0.313 4.036 4.350 -0.001 0.000 0.268 115 T C 2.023 176.733 174.700 0.016 0.000 1.041 115 T CA 2.127 64.252 62.100 0.043 0.000 1.159 115 T CB -0.173 68.708 68.868 0.021 0.000 0.863 115 T HN 0.278 nan 8.240 nan 0.000 0.434 116 N N 1.466 120.160 118.700 -0.010 0.000 2.142 116 N HA -0.014 4.725 4.740 -0.001 0.000 0.186 116 N C 2.378 177.876 175.510 -0.020 0.000 1.023 116 N CA 1.577 54.612 53.050 -0.025 0.000 0.852 116 N CB -0.801 37.660 38.487 -0.044 0.000 0.998 116 N HN 0.533 nan 8.380 nan 0.000 0.424 117 S N 1.543 117.245 115.700 0.003 0.000 2.368 117 S HA 0.021 4.490 4.470 -0.001 0.000 0.225 117 S C 2.174 176.756 174.600 -0.030 0.000 1.030 117 S CA 0.612 58.814 58.200 0.004 0.000 0.999 117 S CB -0.333 62.915 63.200 0.080 0.000 0.844 117 S HN 0.243 nan 8.310 nan 0.000 0.459 118 L N 0.986 122.209 121.223 0.001 0.000 2.042 118 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 118 L C 2.833 179.684 176.870 -0.031 0.000 1.076 118 L CA 1.277 56.108 54.840 -0.015 0.000 0.749 118 L CB -0.492 41.579 42.059 0.019 0.000 0.893 118 L HN 0.250 nan 8.230 nan 0.000 0.432 119 R N 0.234 120.716 120.500 -0.030 0.000 2.081 119 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 119 R C 2.304 178.556 176.300 -0.080 0.000 1.131 119 R CA 1.523 57.596 56.100 -0.045 0.000 0.960 119 R CB -0.123 30.154 30.300 -0.038 0.000 0.856 119 R HN 0.348 nan 8.270 nan 0.000 0.436 120 M N 0.145 119.692 119.600 -0.089 0.000 2.254 120 M HA -0.114 4.365 4.480 -0.001 0.000 0.265 120 M C 2.149 178.327 176.300 -0.203 0.000 1.066 120 M CA 1.245 56.464 55.300 -0.135 0.000 1.123 120 M CB -0.083 32.458 32.600 -0.100 0.000 1.388 120 M HN 0.138 nan 8.290 nan 0.000 0.425 121 L N -0.224 120.917 121.223 -0.138 0.000 2.056 121 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 121 L C 2.665 179.447 176.870 -0.146 0.000 1.078 121 L CA 1.349 56.131 54.840 -0.097 0.000 0.749 121 L CB -0.606 41.434 42.059 -0.031 0.000 0.901 121 L HN 0.402 nan 8.230 nan 0.000 0.433 122 Q N -0.137 119.603 119.800 -0.100 0.000 2.167 122 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 122 Q C 1.982 177.894 176.000 -0.147 0.000 0.970 122 Q CA 1.287 57.045 55.803 -0.076 0.000 0.855 122 Q CB 0.155 28.871 28.738 -0.037 0.000 0.911 122 Q HN 0.554 nan 8.270 nan 0.000 0.438 123 Q N -0.231 119.443 119.800 -0.211 0.000 2.451 123 Q HA -0.004 4.336 4.340 -0.001 0.000 0.206 123 Q C -0.314 175.447 176.000 -0.398 0.000 0.947 123 Q CA 0.276 55.938 55.803 -0.235 0.000 0.937 123 Q CB 0.454 29.084 28.738 -0.180 0.000 1.025 123 Q HN 0.184 nan 8.270 nan 0.000 0.511 124 K N 0.048 120.031 120.400 -0.696 0.000 3.230 124 K HA -0.196 4.124 4.320 -0.001 0.000 0.285 124 K C -0.593 175.121 176.600 -1.478 0.000 1.196 124 K CA 0.509 55.920 56.287 -1.459 0.000 0.838 124 K CB -1.403 30.592 32.500 -0.841 0.000 1.262 124 K HN 0.253 nan 8.250 nan 0.000 0.492 125 R N 0.645 120.632 120.500 -0.855 0.000 3.266 125 R HA 0.065 4.404 4.340 -0.001 0.000 0.224 125 R C 0.818 176.952 176.300 -0.276 0.000 1.525 125 R CA -0.139 55.681 56.100 -0.466 0.000 1.364 125 R CB -0.237 29.907 30.300 -0.260 0.000 1.276 125 R HN 0.277 nan 8.270 nan 0.000 0.660 126 W N 0.982 122.281 121.300 -0.001 0.000 2.333 126 W HA -0.200 4.460 4.660 0.000 0.000 0.316 126 W C 1.412 177.942 176.519 0.019 0.000 1.215 126 W CA 0.361 57.715 57.345 0.015 0.000 1.278 126 W CB -0.119 29.358 29.460 0.029 0.000 1.154 126 W HN 0.387 nan 8.180 nan 0.000 0.486 127 D N 0.368 120.895 120.400 0.212 0.000 2.097 127 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 127 D C 1.799 178.144 176.300 0.074 0.000 0.989 127 D CA 1.722 55.796 54.000 0.123 0.000 0.827 127 D CB -0.515 40.335 40.800 0.083 0.000 0.966 127 D HN 0.136 nan 8.370 nan 0.000 0.456 128 E N 0.543 120.764 120.200 0.036 0.000 2.077 128 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 128 E C 2.007 178.616 176.600 0.014 0.000 0.989 128 E CA 1.269 57.672 56.400 0.005 0.000 0.800 128 E CB -0.350 29.333 29.700 -0.030 0.000 0.746 128 E HN 0.261 nan 8.360 nan 0.000 0.452 129 A N 1.012 123.850 122.820 0.032 0.000 1.930 129 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 129 A C 2.373 179.999 177.584 0.070 0.000 1.175 129 A CA 1.732 53.789 52.037 0.032 0.000 0.627 129 A CB -0.855 18.161 19.000 0.027 0.000 0.815 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.464 122.424 122.820 0.113 0.000 1.883 130 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 130 A C 2.255 179.871 177.584 0.053 0.000 1.186 130 A CA 1.947 54.058 52.037 0.124 0.000 0.624 130 A CB -1.035 18.044 19.000 0.132 0.000 0.822 130 A HN 0.391 nan 8.150 nan 0.000 0.444 131 V N 1.083 121.008 119.914 0.019 0.000 2.261 131 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 131 V C 2.538 178.607 176.094 -0.041 0.000 1.047 131 V CA 2.198 64.480 62.300 -0.031 0.000 1.015 131 V CB -0.952 30.857 31.823 -0.023 0.000 0.642 131 V HN 0.747 nan 8.190 nan 0.000 0.446 132 N N 0.150 118.842 118.700 -0.013 0.000 2.061 132 N HA -0.185 4.554 4.740 -0.001 0.000 0.193 132 N C 1.911 177.429 175.510 0.013 0.000 1.030 132 N CA 1.727 54.767 53.050 -0.018 0.000 0.856 132 N CB -0.153 38.324 38.487 -0.016 0.000 1.023 132 N HN 0.428 nan 8.380 nan 0.000 0.424 133 L N 0.784 122.064 121.223 0.095 0.000 2.079 133 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 133 L C 2.513 179.527 176.870 0.239 0.000 1.081 133 L CA 1.158 56.158 54.840 0.268 0.000 0.752 133 L CB -0.395 41.880 42.059 0.359 0.000 0.896 133 L HN 0.192 nan 8.230 nan 0.000 0.433 134 A N -0.350 122.446 122.820 -0.040 0.000 2.067 134 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 134 A C 1.439 178.835 177.584 -0.313 0.000 1.158 134 A CA 0.965 52.702 52.037 -0.500 0.000 0.661 134 A CB -0.281 18.253 19.000 -0.777 0.000 0.801 134 A HN 0.293 nan 8.150 nan 0.000 0.452 135 K N 1.548 121.889 120.400 -0.099 0.000 2.758 135 K HA 0.218 4.538 4.320 -0.001 0.000 0.250 135 K C -0.473 176.138 176.600 0.018 0.000 1.268 135 K CA 0.178 56.442 56.287 -0.039 0.000 1.228 135 K CB -0.027 32.438 32.500 -0.058 0.000 1.715 135 K HN 0.507 nan 8.250 nan 0.000 0.334 136 S N -1.387 114.396 115.700 0.138 0.000 2.588 136 S HA 0.327 4.796 4.470 -0.001 0.000 0.275 136 S C 0.666 175.425 174.600 0.265 0.000 1.130 136 S CA -1.160 57.158 58.200 0.197 0.000 0.855 136 S CB 2.177 65.623 63.200 0.409 0.000 1.116 136 S HN 0.400 nan 8.310 nan 0.000 0.472 137 R N -0.234 120.411 120.500 0.241 0.000 2.091 137 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 137 R C 1.876 178.364 176.300 0.313 0.000 1.136 137 R CA 2.004 58.241 56.100 0.227 0.000 0.959 137 R CB -0.504 29.910 30.300 0.190 0.000 0.856 137 R HN 0.821 nan 8.270 nan 0.000 0.437 138 W N 0.669 122.101 121.300 0.219 0.000 2.318 138 W HA -0.314 4.346 4.660 -0.000 0.000 0.313 138 W C 1.896 178.527 176.519 0.187 0.000 1.221 138 W CA 2.005 59.477 57.345 0.212 0.000 1.266 138 W CB -0.848 28.780 29.460 0.281 0.000 1.150 138 W HN 0.212 nan 8.180 nan 0.000 0.496 139 Y N 1.713 122.041 120.300 0.046 0.000 2.145 139 Y HA -0.267 4.282 4.550 -0.001 0.000 0.286 139 Y C 2.422 178.249 175.900 -0.122 0.000 1.145 139 Y CA 2.599 60.577 58.100 -0.203 0.000 1.148 139 Y CB -0.973 37.461 38.460 -0.042 0.000 0.981 139 Y HN -0.082 nan 8.280 nan 0.000 0.507 140 N N -0.114 118.639 118.700 0.088 0.000 2.166 140 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 140 N C 1.592 177.060 175.510 -0.070 0.000 1.019 140 N CA 1.439 54.501 53.050 0.019 0.000 0.856 140 N CB -0.176 38.379 38.487 0.113 0.000 0.993 140 N HN 0.517 nan 8.380 nan 0.000 0.426 141 Q N -0.359 119.417 119.800 -0.041 0.000 2.163 141 Q HA 0.035 4.374 4.340 -0.001 0.000 0.198 141 Q C 0.571 176.508 176.000 -0.105 0.000 0.954 141 Q CA 0.896 56.675 55.803 -0.041 0.000 0.851 141 Q CB -0.030 28.726 28.738 0.031 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -2.037 112.396 114.554 -0.200 0.000 3.418 142 T HA 0.312 4.661 4.350 -0.001 0.000 0.315 142 T C -2.425 172.019 174.700 -0.426 0.000 1.447 142 T CA -1.563 60.393 62.100 -0.240 0.000 1.641 142 T CB 1.339 70.115 68.868 -0.153 0.000 0.904 142 T HN -0.145 nan 8.240 nan 0.000 0.640 143 P HA -0.134 nan 4.420 nan 0.000 0.216 143 P C 1.199 178.207 177.300 -0.486 0.000 1.153 143 P CA 1.290 63.966 63.100 -0.705 0.000 0.858 143 P CB 0.065 31.420 31.700 -0.575 0.000 0.789 144 N N -0.657 117.866 118.700 -0.294 0.000 2.106 144 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 144 N C 2.058 177.460 175.510 -0.179 0.000 1.029 144 N CA 0.652 53.583 53.050 -0.198 0.000 0.848 144 N CB -0.346 38.057 38.487 -0.140 0.000 1.007 144 N HN 0.084 nan 8.380 nan 0.000 0.423 145 R N 1.388 121.791 120.500 -0.162 0.000 2.066 145 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 145 R C 2.170 178.400 176.300 -0.117 0.000 1.131 145 R CA 1.394 57.444 56.100 -0.083 0.000 0.955 145 R CB -0.279 30.027 30.300 0.009 0.000 0.851 145 R HN 0.139 nan 8.270 nan 0.000 0.432 146 A N 1.337 123.918 122.820 -0.399 0.000 1.940 146 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 146 A C 2.030 179.487 177.584 -0.211 0.000 1.176 146 A CA 1.702 53.300 52.037 -0.733 0.000 0.631 146 A CB -0.427 17.695 19.000 -1.463 0.000 0.814 146 A HN 0.402 nan 8.150 nan 0.000 0.446 147 K N -0.753 119.565 120.400 -0.138 0.000 2.097 147 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 147 K C 2.320 178.933 176.600 0.022 0.000 1.049 147 K CA 1.231 57.537 56.287 0.031 0.000 0.933 147 K CB -0.192 32.306 32.500 -0.003 0.000 0.717 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.459 120.927 120.500 -0.052 0.000 2.091 148 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 148 R C 2.323 178.671 176.300 0.079 0.000 1.136 148 R CA 1.314 57.346 56.100 -0.114 0.000 0.959 148 R CB -0.520 29.565 30.300 -0.358 0.000 0.856 148 R HN 0.029 nan 8.270 nan 0.000 0.437 149 V N 1.546 121.571 119.914 0.184 0.000 2.307 149 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 149 V C 2.343 178.574 176.094 0.228 0.000 1.045 149 V CA 1.712 64.157 62.300 0.243 0.000 1.024 149 V CB -0.413 31.676 31.823 0.445 0.000 0.651 149 V HN 0.255 nan 8.190 nan 0.000 0.449 150 I N 0.055 120.828 120.570 0.338 0.000 2.208 150 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 150 I C 2.560 178.825 176.117 0.247 0.000 1.097 150 I CA 1.947 63.476 61.300 0.382 0.000 1.363 150 I CB -0.728 37.458 38.000 0.310 0.000 1.051 150 I HN 0.319 nan 8.210 nan 0.000 0.413 151 T N 0.001 114.640 114.554 0.141 0.000 2.746 151 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 151 T C 1.899 176.619 174.700 0.033 0.000 1.039 151 T CA 2.028 64.175 62.100 0.078 0.000 1.142 151 T CB -0.341 68.551 68.868 0.040 0.000 0.866 151 T HN 0.382 nan 8.240 nan 0.000 0.444 152 T N 1.542 116.102 114.554 0.010 0.000 2.759 152 T HA -0.058 4.291 4.350 -0.001 0.000 0.269 152 T C 1.502 176.073 174.700 -0.215 0.000 1.042 152 T CA 1.033 63.052 62.100 -0.135 0.000 1.140 152 T CB -0.411 68.362 68.868 -0.157 0.000 0.864 152 T HN 0.272 nan 8.240 nan 0.000 0.455 153 F N 0.990 120.899 119.950 -0.068 0.000 2.234 153 F HA 0.189 4.716 4.527 -0.001 0.000 0.296 153 F C 2.524 178.225 175.800 -0.166 0.000 1.089 153 F CA 0.373 58.310 58.000 -0.104 0.000 1.343 153 F CB -0.366 38.679 39.000 0.075 0.000 1.040 153 F HN -0.033 nan 8.300 nan 0.000 0.498 154 R N -0.159 120.422 120.500 0.136 0.000 2.073 154 R HA -0.128 4.212 4.340 -0.001 0.000 0.229 154 R C 2.235 178.499 176.300 -0.059 0.000 1.120 154 R CA 1.987 58.153 56.100 0.109 0.000 0.967 154 R CB -0.334 30.041 30.300 0.124 0.000 0.862 154 R HN 0.406 nan 8.270 nan 0.000 0.436 155 T N -4.256 110.224 114.554 -0.124 0.000 3.039 155 T HA 0.153 4.502 4.350 -0.001 0.000 0.250 155 T C 1.305 175.828 174.700 -0.294 0.000 1.052 155 T CA 0.794 62.792 62.100 -0.169 0.000 1.125 155 T CB 0.458 69.273 68.868 -0.089 0.000 0.908 155 T HN 0.380 nan 8.240 nan 0.000 0.473 156 G N 1.670 110.243 108.800 -0.378 0.000 2.153 156 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.252 156 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.252 156 G C 0.254 174.924 174.900 -0.383 0.000 0.994 156 G CA 0.907 45.746 45.100 -0.435 0.000 0.698 156 G HN 1.318 nan 8.290 nan 0.000 0.521 157 T N -4.411 109.951 114.554 -0.320 0.000 2.907 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.290 157 T C 0.428 174.985 174.700 -0.239 0.000 1.066 157 T CA -0.541 61.405 62.100 -0.256 0.000 1.012 157 T CB 1.419 70.235 68.868 -0.087 0.000 1.184 157 T HN 0.306 nan 8.240 nan 0.000 0.522 158 W N 0.482 121.786 121.300 0.007 0.000 3.400 158 W HA 0.213 4.872 4.660 -0.001 0.000 0.347 158 W C 0.884 177.469 176.519 0.110 0.000 1.218 158 W CA -0.664 56.721 57.345 0.067 0.000 1.837 158 W CB 0.100 29.577 29.460 0.029 0.000 1.067 158 W HN 0.759 nan 8.180 nan 0.000 0.701 159 D N 1.013 121.555 120.400 0.236 0.000 2.133 159 D HA -0.264 4.375 4.640 -0.001 0.000 0.192 159 D C 2.237 178.609 176.300 0.121 0.000 1.001 159 D CA 1.972 56.061 54.000 0.148 0.000 0.844 159 D CB -0.785 40.057 40.800 0.071 0.000 0.944 159 D HN 0.197 nan 8.370 nan 0.000 0.447 160 A N -0.443 122.433 122.820 0.094 0.000 2.125 160 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 160 A C 1.394 178.839 177.584 -0.232 0.000 1.156 160 A CA 0.994 52.979 52.037 -0.086 0.000 0.671 160 A CB -0.682 18.219 19.000 -0.165 0.000 0.794 160 A HN 0.323 nan 8.150 nan 0.000 0.459 161 Y N -1.301 119.067 120.300 0.112 0.000 2.467 161 Y HA 0.229 4.778 4.550 -0.002 0.000 0.250 161 Y C 0.982 176.904 175.900 0.037 0.000 1.155 161 Y CA 0.187 58.335 58.100 0.080 0.000 1.249 161 Y CB 0.385 38.912 38.460 0.111 0.000 1.146 161 Y HN 0.091 nan 8.280 nan 0.000 0.524 162 K N 1.564 122.052 120.400 0.146 0.000 3.129 162 K HA 0.149 4.469 4.320 -0.001 0.000 0.241 162 K C 0.080 176.705 176.600 0.041 0.000 1.239 162 K CA 0.050 56.390 56.287 0.089 0.000 1.239 162 K CB -0.267 32.292 32.500 0.098 0.000 1.347 162 K HN 0.356 nan 8.250 nan 0.000 0.435 163 N N -0.634 118.080 118.700 0.024 0.000 1.938 163 N HA 0.035 4.774 4.740 -0.001 0.000 0.225 163 N C -0.404 175.106 175.510 -0.000 0.000 1.400 163 N CA -0.211 52.842 53.050 0.004 0.000 0.772 163 N CB 0.575 39.056 38.487 -0.010 0.000 1.124 163 N HN -0.014 nan 8.380 nan 0.000 0.513 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.015 0.000 0.813 164 L CB 0.000 42.075 42.059 0.027 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502