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 242l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAA 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 0.000 175.766 176.300 -0.891 0.000 1.140 1 M CA 0.000 54.788 55.300 -0.853 0.000 0.988 1 M CB 0.000 31.761 32.600 -1.398 0.000 1.302 2 N N 1.728 119.996 118.700 -0.720 0.000 3.039 2 N HA 0.472 5.212 4.740 -0.001 0.000 0.257 2 N C -0.124 175.211 175.510 -0.290 0.000 1.497 2 N CA -0.635 52.199 53.050 -0.359 0.000 0.861 2 N CB 0.301 38.748 38.487 -0.066 0.000 1.479 2 N HN 0.650 nan 8.380 nan 0.000 0.547 3 I N -0.299 120.203 120.570 -0.113 0.000 2.194 3 I HA -0.057 4.113 4.170 -0.001 0.000 0.246 3 I C 1.133 177.087 176.117 -0.272 0.000 1.093 3 I CA 1.495 62.679 61.300 -0.193 0.000 1.355 3 I CB -0.525 37.328 38.000 -0.245 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.961 120.850 119.950 -0.101 0.000 2.113 4 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 4 F C 2.537 178.380 175.800 0.070 0.000 1.103 4 F CA 1.887 59.889 58.000 0.003 0.000 1.248 4 F CB -0.812 38.164 39.000 -0.039 0.000 0.999 4 F HN 0.103 nan 8.300 nan 0.000 0.475 5 E N -0.191 120.068 120.200 0.099 0.000 2.110 5 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 5 E C 2.210 178.744 176.600 -0.111 0.000 0.988 5 E CA 1.311 57.697 56.400 -0.023 0.000 0.804 5 E CB -0.290 29.320 29.700 -0.149 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.578 120.028 119.600 -0.249 0.000 2.067 6 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 6 M C 2.090 178.284 176.300 -0.178 0.000 1.069 6 M CA 1.532 56.601 55.300 -0.385 0.000 1.117 6 M CB 0.027 32.371 32.600 -0.427 0.000 1.334 6 M HN 0.114 nan 8.290 nan 0.000 0.407 7 L N -0.420 120.729 121.223 -0.122 0.000 2.217 7 L HA -0.155 4.184 4.340 -0.001 0.000 0.211 7 L C 2.522 179.309 176.870 -0.137 0.000 1.107 7 L CA 0.760 55.519 54.840 -0.135 0.000 0.783 7 L CB -0.510 41.398 42.059 -0.251 0.000 0.919 7 L HN 0.320 nan 8.230 nan 0.000 0.442 8 R N 0.827 121.277 120.500 -0.082 0.000 2.120 8 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 8 R C 1.968 178.223 176.300 -0.075 0.000 1.123 8 R CA 1.538 57.543 56.100 -0.159 0.000 0.975 8 R CB -0.409 29.850 30.300 -0.069 0.000 0.866 8 R HN 0.277 nan 8.270 nan 0.000 0.446 9 I N 0.272 120.839 120.570 -0.005 0.000 2.233 9 I HA -0.202 3.967 4.170 -0.001 0.000 0.243 9 I C 1.392 177.554 176.117 0.075 0.000 1.093 9 I CA 1.447 62.781 61.300 0.057 0.000 1.380 9 I CB -0.230 37.867 38.000 0.162 0.000 1.067 9 I HN 0.166 nan 8.210 nan 0.000 0.413 10 D N 0.303 120.767 120.400 0.107 0.000 2.224 10 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 10 D C 2.019 178.360 176.300 0.069 0.000 0.965 10 D CA 0.959 55.027 54.000 0.115 0.000 0.852 10 D CB 0.015 40.913 40.800 0.164 0.000 0.947 10 D HN 0.333 nan 8.370 nan 0.000 0.494 11 E N -0.022 120.189 120.200 0.018 0.000 2.364 11 E HA 0.217 4.567 4.350 -0.001 0.000 0.196 11 E C 1.355 177.959 176.600 0.008 0.000 0.990 11 E CA 0.436 56.863 56.400 0.046 0.000 0.886 11 E CB 0.849 30.569 29.700 0.034 0.000 0.866 11 E HN 0.177 nan 8.360 nan 0.000 0.493 12 G N 1.656 110.426 108.800 -0.049 0.000 2.741 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G C -0.910 173.929 174.900 -0.101 0.000 1.364 12 G CA -0.120 44.934 45.100 -0.078 0.000 0.866 12 G HN 0.202 nan 8.290 nan 0.000 0.555 13 L N -0.379 120.780 121.223 -0.107 0.000 2.476 13 L HA 0.890 5.230 4.340 -0.001 0.000 0.269 13 L C -0.268 176.542 176.870 -0.099 0.000 0.965 13 L CA -0.651 54.139 54.840 -0.084 0.000 0.845 13 L CB 1.796 43.812 42.059 -0.072 0.000 1.259 13 L HN 0.841 nan 8.230 nan 0.000 0.403 14 R N 5.317 125.774 120.500 -0.072 0.000 2.538 14 R HA 0.485 4.825 4.340 -0.001 0.000 0.292 14 R C -0.023 176.320 176.300 0.072 0.000 1.008 14 R CA -0.714 55.340 56.100 -0.076 0.000 0.896 14 R CB 1.912 32.031 30.300 -0.301 0.000 1.187 14 R HN 0.736 nan 8.270 nan 0.000 0.440 15 L N 1.736 122.990 121.223 0.052 0.000 2.558 15 L HA 0.148 4.487 4.340 -0.001 0.000 0.225 15 L C 0.275 177.200 176.870 0.091 0.000 1.128 15 L CA 0.763 55.644 54.840 0.069 0.000 0.868 15 L CB -0.246 41.835 42.059 0.038 0.000 1.006 15 L HN 0.337 nan 8.230 nan 0.000 0.454 16 K N 0.471 120.944 120.400 0.121 0.000 2.340 16 K HA 0.501 4.820 4.320 -0.001 0.000 0.244 16 K C -0.376 176.351 176.600 0.213 0.000 0.973 16 K CA -1.069 55.294 56.287 0.127 0.000 0.828 16 K CB 2.413 34.972 32.500 0.098 0.000 1.226 16 K HN -0.155 nan 8.250 nan 0.000 0.437 17 I N 2.230 122.897 120.570 0.161 0.000 2.880 17 I HA -0.136 4.034 4.170 -0.001 0.000 0.296 17 I C -0.171 176.126 176.117 0.301 0.000 1.220 17 I CA 0.538 61.947 61.300 0.180 0.000 1.435 17 I CB -0.289 37.752 38.000 0.068 0.000 1.339 17 I HN 0.603 nan 8.210 nan 0.000 0.583 18 Y N 3.694 124.102 120.300 0.179 0.000 2.728 18 Y HA 0.621 5.171 4.550 -0.001 0.000 0.330 18 Y C -1.261 174.739 175.900 0.167 0.000 1.234 18 Y CA -1.633 56.560 58.100 0.155 0.000 1.070 18 Y CB 0.825 39.340 38.460 0.090 0.000 1.300 18 Y HN 0.240 nan 8.280 nan 0.000 0.467 19 K N 2.121 122.613 120.400 0.152 0.000 2.185 19 K HA 0.229 4.548 4.320 -0.001 0.000 0.269 19 K C -0.904 175.720 176.600 0.039 0.000 0.987 19 K CA -0.792 55.460 56.287 -0.057 0.000 0.865 19 K CB 1.362 33.788 32.500 -0.123 0.000 1.090 19 K HN 0.832 nan 8.250 nan 0.000 0.450 20 D N 0.849 121.201 120.400 -0.080 0.000 2.348 20 D HA -0.081 4.559 4.640 -0.001 0.000 0.272 20 D C 1.193 177.495 176.300 0.003 0.000 1.237 20 D CA -0.049 53.977 54.000 0.043 0.000 1.042 20 D CB -0.168 40.648 40.800 0.026 0.000 1.117 20 D HN 0.548 nan 8.370 nan 0.000 0.548 21 T N -3.080 111.486 114.554 0.020 0.000 2.881 21 T HA -0.120 4.229 4.350 -0.001 0.000 0.270 21 T C 1.057 175.695 174.700 -0.102 0.000 1.068 21 T CA 0.914 63.005 62.100 -0.014 0.000 1.131 21 T CB -0.242 68.641 68.868 0.025 0.000 0.871 21 T HN 0.407 nan 8.240 nan 0.000 0.479 22 E N 0.887 120.961 120.200 -0.211 0.000 2.474 22 E HA 0.270 4.619 4.350 -0.001 0.000 0.195 22 E C 1.523 177.741 176.600 -0.638 0.000 1.039 22 E CA 0.466 56.614 56.400 -0.419 0.000 0.881 22 E CB 0.202 29.538 29.700 -0.606 0.000 0.970 22 E HN 0.731 nan 8.360 nan 0.000 0.486 23 G N 1.371 109.899 108.800 -0.454 0.000 2.143 23 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.249 23 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.249 23 G C -0.302 174.335 174.900 -0.437 0.000 0.981 23 G CA -0.049 44.819 45.100 -0.388 0.000 0.665 23 G HN 0.146 nan 8.290 nan 0.000 0.528 24 Y N -0.122 120.049 120.300 -0.216 0.000 2.308 24 Y HA 0.608 5.158 4.550 -0.001 0.000 0.329 24 Y C 0.779 176.512 175.900 -0.278 0.000 1.111 24 Y CA -2.092 55.860 58.100 -0.247 0.000 1.179 24 Y CB 0.372 38.752 38.460 -0.133 0.000 1.201 24 Y HN 0.169 nan 8.280 nan 0.000 0.483 25 Y N 1.721 122.069 120.300 0.080 0.000 2.632 25 Y HA 0.229 4.778 4.550 -0.001 0.000 0.329 25 Y C 0.766 176.580 175.900 -0.144 0.000 1.174 25 Y CA 0.288 58.354 58.100 -0.056 0.000 1.469 25 Y CB 0.131 38.579 38.460 -0.021 0.000 1.242 25 Y HN 0.538 nan 8.280 nan 0.000 0.540 26 T N 4.325 118.771 114.554 -0.180 0.000 2.841 26 T HA 0.735 5.084 4.350 -0.001 0.000 0.296 26 T C -1.201 173.309 174.700 -0.318 0.000 1.166 26 T CA -0.721 61.188 62.100 -0.319 0.000 1.007 26 T CB 2.125 70.569 68.868 -0.707 0.000 1.253 26 T HN 0.514 nan 8.240 nan 0.000 0.511 27 I N -0.825 119.731 120.570 -0.024 0.000 3.181 27 I HA 0.579 4.749 4.170 -0.001 0.000 0.311 27 I C 0.467 176.789 176.117 0.341 0.000 1.287 27 I CA 0.360 61.795 61.300 0.225 0.000 0.958 27 I CB 1.623 39.731 38.000 0.180 0.000 1.294 27 I HN 0.932 nan 8.210 nan 0.000 0.467 28 G N 3.636 112.626 108.800 0.318 0.000 2.531 28 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.274 28 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.274 28 G C -0.171 174.847 174.900 0.197 0.000 1.159 28 G CA 0.247 45.475 45.100 0.215 0.000 0.969 28 G HN 0.752 nan 8.290 nan 0.000 0.554 29 I N 2.684 123.332 120.570 0.129 0.000 2.325 29 I HA 0.468 4.638 4.170 -0.001 0.000 0.285 29 I C 1.425 177.675 176.117 0.222 0.000 1.128 29 I CA 0.806 62.095 61.300 -0.018 0.000 1.261 29 I CB 0.104 37.789 38.000 -0.525 0.000 1.529 29 I HN 1.850 nan 8.210 nan 0.000 0.557 30 G N 2.632 111.630 108.800 0.331 0.000 2.160 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.251 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.251 30 G C 0.185 175.245 174.900 0.266 0.000 1.008 30 G CA -0.044 45.288 45.100 0.387 0.000 0.724 30 G HN 0.721 nan 8.290 nan 0.000 0.514 31 H N -0.099 119.072 119.070 0.169 0.000 3.004 31 H HA 0.512 5.068 4.556 -0.001 0.000 0.267 31 H C 0.736 176.066 175.328 0.004 0.000 1.165 31 H CA -0.737 55.356 56.048 0.075 0.000 1.450 31 H CB 0.293 30.121 29.762 0.111 0.000 1.488 31 H HN 0.391 nan 8.280 nan 0.000 0.478 32 L N 5.597 126.537 121.223 -0.471 0.000 2.513 32 L HA 0.042 4.382 4.340 -0.001 0.000 0.272 32 L C -0.139 176.536 176.870 -0.325 0.000 1.187 32 L CA 0.521 55.175 54.840 -0.311 0.000 0.895 32 L CB 0.219 42.118 42.059 -0.266 0.000 1.147 32 L HN 0.857 nan 8.230 nan 0.000 0.483 33 L N 3.243 124.405 121.223 -0.103 0.000 2.221 33 L HA 0.243 4.582 4.340 -0.001 0.000 0.202 33 L C 0.904 177.754 176.870 -0.034 0.000 1.074 33 L CA 0.832 55.662 54.840 -0.016 0.000 0.795 33 L CB -0.126 41.972 42.059 0.065 0.000 0.960 33 L HN 0.832 nan 8.230 nan 0.000 0.458 34 T N -2.016 112.521 114.554 -0.028 0.000 2.827 34 T HA 0.208 4.557 4.350 -0.001 0.000 0.328 34 T C -0.623 174.002 174.700 -0.125 0.000 1.598 34 T CA -0.633 61.430 62.100 -0.062 0.000 1.043 34 T CB 1.509 70.385 68.868 0.015 0.000 1.447 34 T HN -0.064 nan 8.240 nan 0.000 0.491 35 K N 1.011 121.257 120.400 -0.256 0.000 2.374 35 K HA 0.269 4.589 4.320 -0.001 0.000 0.196 35 K C 0.777 177.316 176.600 -0.102 0.000 1.023 35 K CA -0.054 55.956 56.287 -0.461 0.000 1.103 35 K CB 0.468 32.564 32.500 -0.674 0.000 0.848 35 K HN 0.473 nan 8.250 nan 0.000 0.528 36 S N 1.366 117.063 115.700 -0.005 0.000 2.564 36 S HA 0.130 4.599 4.470 -0.001 0.000 0.278 36 S C -1.801 172.898 174.600 0.166 0.000 1.333 36 S CA -1.349 56.891 58.200 0.066 0.000 1.048 36 S CB 0.734 63.963 63.200 0.049 0.000 0.900 36 S HN -0.083 nan 8.310 nan 0.000 0.505 37 P HA 0.057 nan 4.420 nan 0.000 0.234 37 P C 0.139 177.612 177.300 0.289 0.000 1.167 37 P CA 0.393 63.596 63.100 0.171 0.000 0.763 37 P CB -0.032 31.730 31.700 0.103 0.000 0.835 38 S N 0.066 115.907 115.700 0.235 0.000 2.452 38 S HA 0.191 4.660 4.470 -0.001 0.000 0.284 38 S C 0.990 175.608 174.600 0.029 0.000 1.171 38 S CA -0.710 57.580 58.200 0.149 0.000 1.064 38 S CB 0.131 63.369 63.200 0.064 0.000 0.967 38 S HN -0.141 nan 8.310 nan 0.000 0.484 39 L N 5.914 127.074 121.223 -0.107 0.000 2.201 39 L HA 0.047 4.386 4.340 -0.001 0.000 0.212 39 L C 1.867 178.579 176.870 -0.264 0.000 1.105 39 L CA 1.719 56.300 54.840 -0.432 0.000 0.775 39 L CB -0.752 41.115 42.059 -0.320 0.000 0.913 39 L HN 0.679 nan 8.230 nan 0.000 0.440 40 N N -0.001 118.625 118.700 -0.124 0.000 2.171 40 N HA -0.087 4.652 4.740 -0.001 0.000 0.184 40 N C 1.842 177.308 175.510 -0.074 0.000 1.021 40 N CA 1.421 54.422 53.050 -0.082 0.000 0.854 40 N CB -0.280 38.182 38.487 -0.041 0.000 0.994 40 N HN 0.472 nan 8.380 nan 0.000 0.426 41 A N 1.202 123.989 122.820 -0.055 0.000 1.908 41 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 41 A C 2.367 179.922 177.584 -0.048 0.000 1.181 41 A CA 1.978 53.997 52.037 -0.031 0.000 0.627 41 A CB -0.733 18.268 19.000 0.001 0.000 0.818 41 A HN 0.328 nan 8.150 nan 0.000 0.445 42 A N -0.536 122.220 122.820 -0.106 0.000 1.930 42 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 42 A C 2.098 179.625 177.584 -0.096 0.000 1.175 42 A CA 1.832 53.801 52.037 -0.113 0.000 0.627 42 A CB -0.374 18.447 19.000 -0.299 0.000 0.815 42 A HN 0.516 nan 8.150 nan 0.000 0.443 43 K N -0.446 119.879 120.400 -0.125 0.000 2.148 43 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 43 K C 2.366 178.941 176.600 -0.041 0.000 1.050 43 K CA 1.263 57.503 56.287 -0.080 0.000 0.942 43 K CB -0.106 32.346 32.500 -0.080 0.000 0.724 43 K HN 0.478 nan 8.250 nan 0.000 0.446 44 S N 0.550 116.227 115.700 -0.038 0.000 2.414 44 S HA -0.081 4.389 4.470 -0.001 0.000 0.227 44 S C 1.680 176.275 174.600 -0.008 0.000 1.022 44 S CA 0.865 59.053 58.200 -0.020 0.000 0.958 44 S CB -0.015 63.174 63.200 -0.019 0.000 0.797 44 S HN 0.180 nan 8.310 nan 0.000 0.493 45 E N 1.054 121.251 120.200 -0.004 0.000 2.107 45 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 45 E C 2.020 178.638 176.600 0.030 0.000 0.982 45 E CA 0.639 57.049 56.400 0.017 0.000 0.809 45 E CB -0.529 29.187 29.700 0.027 0.000 0.756 45 E HN 0.488 nan 8.360 nan 0.000 0.459 46 L N 1.767 123.003 121.223 0.022 0.000 2.083 46 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 46 L C 1.407 178.282 176.870 0.010 0.000 1.083 46 L CA 1.862 56.718 54.840 0.027 0.000 0.752 46 L CB -0.379 41.691 42.059 0.018 0.000 0.899 46 L HN -0.112 nan 8.230 nan 0.000 0.433 47 D N -0.509 119.892 120.400 0.002 0.000 2.183 47 D HA -0.178 4.461 4.640 -0.001 0.000 0.203 47 D C 2.118 178.418 176.300 -0.000 0.000 0.969 47 D CA 1.186 55.186 54.000 -0.001 0.000 0.842 47 D CB 0.046 40.843 40.800 -0.005 0.000 0.957 47 D HN 0.429 nan 8.370 nan 0.000 0.484 48 K N 0.730 121.132 120.400 0.003 0.000 2.057 48 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 48 K C 1.952 178.555 176.600 0.005 0.000 1.050 48 K CA 1.217 57.507 56.287 0.005 0.000 0.935 48 K CB 0.007 32.512 32.500 0.008 0.000 0.715 48 K HN -0.007 nan 8.250 nan 0.000 0.439 49 A N 0.812 123.637 122.820 0.008 0.000 1.898 49 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 49 A C 2.245 179.812 177.584 -0.028 0.000 1.181 49 A CA 1.694 53.725 52.037 -0.009 0.000 0.620 49 A CB -0.667 18.324 19.000 -0.016 0.000 0.819 49 A HN 0.470 nan 8.150 nan 0.000 0.442 50 A N -1.979 120.828 122.820 -0.021 0.000 2.178 50 A HA 0.415 4.735 4.320 -0.001 0.000 0.211 50 A C 1.764 179.342 177.584 -0.010 0.000 1.157 50 A CA 1.209 53.234 52.037 -0.019 0.000 0.780 50 A CB -0.793 18.200 19.000 -0.011 0.000 0.828 50 A HN 1.914 nan 8.150 nan 0.000 0.476 51 G N -0.149 108.647 108.800 -0.007 0.000 2.160 51 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 51 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 51 G C 0.068 174.966 174.900 -0.003 0.000 1.022 51 G CA 0.644 45.741 45.100 -0.004 0.000 0.741 51 G HN 1.416 nan 8.290 nan 0.000 0.508 52 R N -2.530 117.968 120.500 -0.003 0.000 2.774 52 R HA 0.422 4.761 4.340 -0.001 0.000 0.279 52 R C -0.990 175.308 176.300 -0.002 0.000 1.022 52 R CA -0.925 55.174 56.100 -0.002 0.000 0.855 52 R CB 0.048 30.347 30.300 -0.002 0.000 1.279 52 R HN 0.035 nan 8.270 nan 0.000 0.485 53 N N 0.643 119.341 118.700 -0.002 0.000 2.406 53 N HA 0.035 4.774 4.740 -0.001 0.000 0.265 53 N C 0.632 176.140 175.510 -0.002 0.000 1.203 53 N CA 0.564 53.612 53.050 -0.003 0.000 0.945 53 N CB 1.157 39.643 38.487 -0.003 0.000 1.165 53 N HN 0.666 nan 8.380 nan 0.000 0.485 54 T N 0.003 114.556 114.554 -0.002 0.000 3.037 54 T HA 0.072 4.421 4.350 -0.001 0.000 0.252 54 T C 0.859 175.560 174.700 0.001 0.000 1.073 54 T CA -0.067 62.033 62.100 0.001 0.000 1.091 54 T CB -0.055 68.816 68.868 0.004 0.000 0.935 54 T HN 0.503 nan 8.240 nan 0.000 0.488 55 N N 0.972 119.669 118.700 -0.004 0.000 2.741 55 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 55 N C 0.963 176.471 175.510 -0.003 0.000 1.115 55 N CA 1.462 54.509 53.050 -0.005 0.000 0.724 55 N CB -1.611 36.875 38.487 -0.002 0.000 1.090 55 N HN 1.146 nan 8.380 nan 0.000 0.558 56 G N -2.885 105.914 108.800 -0.003 0.000 2.162 56 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 56 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 56 G C -0.083 174.832 174.900 0.026 0.000 0.976 56 G CA 0.513 45.615 45.100 0.003 0.000 0.655 56 G HN 0.880 nan 8.290 nan 0.000 0.533 57 V N 1.552 121.481 119.914 0.025 0.000 2.656 57 V HA 0.814 4.933 4.120 -0.001 0.000 0.307 57 V C 0.480 176.591 176.094 0.029 0.000 1.051 57 V CA -0.443 61.876 62.300 0.033 0.000 0.893 57 V CB 1.938 33.776 31.823 0.024 0.000 0.999 57 V HN 0.728 nan 8.190 nan 0.000 0.426 58 I N 0.574 121.166 120.570 0.036 0.000 3.145 58 I HA 0.892 5.062 4.170 -0.001 0.000 0.313 58 I C 0.247 176.380 176.117 0.027 0.000 1.122 58 I CA -0.632 60.684 61.300 0.028 0.000 0.987 58 I CB 2.494 40.513 38.000 0.032 0.000 1.236 58 I HN 0.663 nan 8.210 nan 0.000 0.453 59 T N -1.288 113.278 114.554 0.021 0.000 2.849 59 T HA 0.321 4.670 4.350 -0.001 0.000 0.276 59 T C 0.784 175.499 174.700 0.024 0.000 0.971 59 T CA -0.476 61.635 62.100 0.019 0.000 0.949 59 T CB 1.674 70.550 68.868 0.013 0.000 1.093 59 T HN 0.862 nan 8.240 nan 0.000 0.545 60 K N -0.030 120.382 120.400 0.020 0.000 2.026 60 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 60 K C 1.595 178.212 176.600 0.030 0.000 1.048 60 K CA 1.870 58.170 56.287 0.023 0.000 0.929 60 K CB -0.431 32.077 32.500 0.014 0.000 0.713 60 K HN 0.590 nan 8.250 nan 0.000 0.439 61 D N 0.688 121.101 120.400 0.022 0.000 2.149 61 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 61 D C 1.681 177.999 176.300 0.030 0.000 0.990 61 D CA 1.252 55.266 54.000 0.022 0.000 0.839 61 D CB 0.004 40.810 40.800 0.011 0.000 0.948 61 D HN 0.362 nan 8.370 nan 0.000 0.460 62 E N 0.158 120.373 120.200 0.025 0.000 2.072 62 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 62 E C 2.097 178.720 176.600 0.038 0.000 0.985 62 E CA 0.886 57.298 56.400 0.021 0.000 0.801 62 E CB -0.046 29.661 29.700 0.012 0.000 0.750 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.400 124.252 122.820 0.052 0.000 1.933 63 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 63 A C 1.877 179.544 177.584 0.139 0.000 1.175 63 A CA 1.498 53.584 52.037 0.082 0.000 0.628 63 A CB -0.383 18.659 19.000 0.071 0.000 0.814 63 A HN 0.157 nan 8.150 nan 0.000 0.444 64 E N -0.729 119.548 120.200 0.128 0.000 2.208 64 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 64 E C 1.994 178.703 176.600 0.183 0.000 0.988 64 E CA 1.198 57.716 56.400 0.196 0.000 0.828 64 E CB -0.047 29.731 29.700 0.130 0.000 0.763 64 E HN 0.697 nan 8.360 nan 0.000 0.478 65 K N 0.918 121.381 120.400 0.105 0.000 2.116 65 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 65 K C 1.963 178.619 176.600 0.092 0.000 1.052 65 K CA 0.540 56.872 56.287 0.075 0.000 0.952 65 K CB 0.109 32.629 32.500 0.032 0.000 0.729 65 K HN 0.061 nan 8.250 nan 0.000 0.446 66 L N 0.375 121.646 121.223 0.080 0.000 2.093 66 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 66 L C 2.331 179.349 176.870 0.248 0.000 1.085 66 L CA 0.795 55.656 54.840 0.036 0.000 0.755 66 L CB -0.454 41.530 42.059 -0.125 0.000 0.904 66 L HN 0.227 nan 8.230 nan 0.000 0.435 67 F N 1.480 121.521 119.950 0.153 0.000 2.102 67 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 67 F C 2.443 178.433 175.800 0.317 0.000 1.105 67 F CA 1.460 59.623 58.000 0.272 0.000 1.239 67 F CB -0.538 38.610 39.000 0.246 0.000 0.991 67 F HN 0.120 nan 8.300 nan 0.000 0.474 68 N N 0.437 119.242 118.700 0.175 0.000 2.120 68 N HA -0.195 4.545 4.740 -0.001 0.000 0.188 68 N C 1.848 177.423 175.510 0.108 0.000 1.024 68 N CA 1.596 54.715 53.050 0.115 0.000 0.852 68 N CB -0.459 38.055 38.487 0.045 0.000 1.003 68 N HN 0.539 nan 8.380 nan 0.000 0.424 69 Q N 0.253 120.120 119.800 0.112 0.000 2.119 69 Q HA -0.080 4.260 4.340 -0.001 0.000 0.201 69 Q C 1.019 177.088 176.000 0.116 0.000 0.972 69 Q CA 0.923 56.781 55.803 0.092 0.000 0.847 69 Q CB 0.071 28.855 28.738 0.078 0.000 0.903 69 Q HN 0.305 nan 8.270 nan 0.000 0.433 70 D N -0.094 120.422 120.400 0.193 0.000 2.149 70 D HA -0.093 4.547 4.640 -0.001 0.000 0.201 70 D C 1.946 178.368 176.300 0.202 0.000 0.972 70 D CA 0.702 54.826 54.000 0.208 0.000 0.835 70 D CB 0.012 41.013 40.800 0.335 0.000 0.966 70 D HN 0.026 nan 8.370 nan 0.000 0.476 71 V N 0.953 120.952 119.914 0.141 0.000 2.358 71 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 71 V C 2.075 178.157 176.094 -0.020 0.000 1.047 71 V CA 1.793 64.079 62.300 -0.023 0.000 1.035 71 V CB -0.424 31.109 31.823 -0.483 0.000 0.658 71 V HN 0.082 nan 8.190 nan 0.000 0.452 72 D N 0.050 120.458 120.400 0.014 0.000 2.123 72 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 72 D C 2.106 178.407 176.300 0.001 0.000 0.992 72 D CA 1.492 55.501 54.000 0.015 0.000 0.833 72 D CB -0.138 40.684 40.800 0.036 0.000 0.954 72 D HN 0.397 nan 8.370 nan 0.000 0.455 73 A N 0.163 122.992 122.820 0.015 0.000 1.969 73 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 73 A C 2.273 179.844 177.584 -0.021 0.000 1.169 73 A CA 1.799 53.834 52.037 -0.003 0.000 0.635 73 A CB -0.814 18.187 19.000 0.001 0.000 0.810 73 A HN 0.308 nan 8.150 nan 0.000 0.445 74 A N -0.474 122.346 122.820 -0.001 0.000 1.873 74 A HA 0.013 4.333 4.320 -0.001 0.000 0.215 74 A C 2.216 179.762 177.584 -0.063 0.000 1.186 74 A CA 1.713 53.745 52.037 -0.009 0.000 0.616 74 A CB -0.938 18.111 19.000 0.081 0.000 0.823 74 A HN 0.356 nan 8.150 nan 0.000 0.442 75 V N 0.400 120.268 119.914 -0.076 0.000 2.295 75 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 75 V C 2.729 178.717 176.094 -0.175 0.000 1.049 75 V CA 2.088 64.293 62.300 -0.159 0.000 1.024 75 V CB -0.798 30.957 31.823 -0.112 0.000 0.648 75 V HN 0.457 nan 8.190 nan 0.000 0.447 76 R N 0.419 120.859 120.500 -0.101 0.000 2.120 76 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 76 R C 2.422 178.667 176.300 -0.091 0.000 1.123 76 R CA 1.382 57.429 56.100 -0.088 0.000 0.975 76 R CB -1.312 28.959 30.300 -0.049 0.000 0.866 76 R HN 0.585 nan 8.270 nan 0.000 0.446 77 G N 1.074 109.825 108.800 -0.083 0.000 2.422 77 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 77 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 77 G C 1.617 176.462 174.900 -0.092 0.000 1.146 77 G CA 0.397 45.453 45.100 -0.073 0.000 0.769 77 G HN 0.221 nan 8.290 nan 0.000 0.547 78 I N 0.389 120.875 120.570 -0.140 0.000 2.202 78 I HA -0.103 4.067 4.170 -0.001 0.000 0.242 78 I C 2.585 178.602 176.117 -0.167 0.000 1.091 78 I CA 0.708 61.907 61.300 -0.168 0.000 1.368 78 I CB -0.128 37.687 38.000 -0.308 0.000 1.058 78 I HN 0.108 nan 8.210 nan 0.000 0.410 79 L N 0.045 121.142 121.223 -0.210 0.000 2.265 79 L HA -0.151 4.188 4.340 -0.001 0.000 0.215 79 L C 2.227 179.055 176.870 -0.070 0.000 1.117 79 L CA 1.108 55.864 54.840 -0.140 0.000 0.782 79 L CB -0.494 41.489 42.059 -0.127 0.000 0.914 79 L HN 0.217 nan 8.230 nan 0.000 0.441 80 R N -0.620 119.842 120.500 -0.064 0.000 2.334 80 R HA 0.073 4.412 4.340 -0.001 0.000 0.216 80 R C 0.551 176.833 176.300 -0.029 0.000 0.905 80 R CA -0.163 55.914 56.100 -0.038 0.000 1.064 80 R CB 0.060 30.338 30.300 -0.035 0.000 1.046 80 R HN 0.190 nan 8.270 nan 0.000 0.508 81 N N 0.703 119.383 118.700 -0.033 0.000 2.422 81 N HA 0.117 4.856 4.740 -0.001 0.000 0.266 81 N C 0.502 176.007 175.510 -0.007 0.000 1.007 81 N CA 0.058 53.096 53.050 -0.020 0.000 0.941 81 N CB 1.783 40.255 38.487 -0.025 0.000 1.115 81 N HN -0.003 nan 8.380 nan 0.000 0.492 82 A N 4.693 127.512 122.820 -0.002 0.000 1.978 82 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 82 A C 1.825 179.416 177.584 0.012 0.000 1.170 82 A CA 1.459 53.499 52.037 0.006 0.000 0.636 82 A CB -0.121 18.881 19.000 0.004 0.000 0.810 82 A HN 0.810 nan 8.150 nan 0.000 0.448 83 K N -0.946 119.461 120.400 0.012 0.000 2.314 83 K HA 0.255 4.574 4.320 -0.001 0.000 0.198 83 K C 1.541 178.157 176.600 0.027 0.000 1.045 83 K CA 0.508 56.806 56.287 0.019 0.000 0.988 83 K CB -0.026 32.485 32.500 0.019 0.000 0.783 83 K HN 0.445 nan 8.250 nan 0.000 0.484 84 L N 0.564 121.801 121.223 0.023 0.000 2.253 84 L HA 0.031 4.370 4.340 -0.001 0.000 0.205 84 L C 2.421 179.336 176.870 0.074 0.000 1.078 84 L CA 0.521 55.385 54.840 0.040 0.000 0.805 84 L CB -0.206 41.860 42.059 0.012 0.000 0.963 84 L HN 0.050 nan 8.230 nan 0.000 0.459 85 K N 0.886 121.313 120.400 0.046 0.000 2.074 85 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 85 K C -0.624 176.051 176.600 0.125 0.000 1.048 85 K CA 1.753 58.086 56.287 0.076 0.000 0.926 85 K CB -0.725 31.795 32.500 0.034 0.000 0.713 85 K HN 0.177 nan 8.250 nan 0.000 0.444 86 P HA -0.103 nan 4.420 nan 0.000 0.218 86 P C 1.396 178.748 177.300 0.087 0.000 1.149 86 P CA 0.926 64.071 63.100 0.075 0.000 0.817 86 P CB 0.034 31.761 31.700 0.045 0.000 0.785 87 V N -1.107 118.867 119.914 0.101 0.000 2.323 87 V HA -0.232 3.887 4.120 -0.001 0.000 0.244 87 V C 2.496 178.675 176.094 0.141 0.000 1.041 87 V CA 1.523 63.885 62.300 0.104 0.000 1.025 87 V CB -1.510 30.369 31.823 0.094 0.000 0.656 87 V HN -0.021 nan 8.190 nan 0.000 0.451 88 Y N 1.605 121.936 120.300 0.052 0.000 2.165 88 Y HA -0.272 4.277 4.550 -0.002 0.000 0.286 88 Y C 2.313 178.245 175.900 0.053 0.000 1.155 88 Y CA 2.128 60.263 58.100 0.058 0.000 1.164 88 Y CB -0.269 38.214 38.460 0.039 0.000 0.978 88 Y HN 0.304 nan 8.280 nan 0.000 0.513 89 D N -0.860 119.643 120.400 0.170 0.000 2.219 89 D HA -0.147 4.492 4.640 -0.001 0.000 0.205 89 D C 2.372 178.683 176.300 0.017 0.000 0.970 89 D CA 1.464 55.512 54.000 0.081 0.000 0.851 89 D CB -0.362 40.504 40.800 0.111 0.000 0.943 89 D HN 0.497 nan 8.370 nan 0.000 0.488 90 S N -0.645 115.075 115.700 0.033 0.000 2.461 90 S HA 0.017 4.487 4.470 -0.001 0.000 0.228 90 S C 1.035 175.665 174.600 0.050 0.000 1.005 90 S CA -0.079 58.144 58.200 0.039 0.000 0.942 90 S CB -0.117 63.113 63.200 0.049 0.000 0.776 90 S HN 0.090 nan 8.310 nan 0.000 0.514 91 L N 2.893 124.124 121.223 0.014 0.000 2.421 91 L HA 0.364 4.703 4.340 -0.001 0.000 0.263 91 L C 0.603 177.437 176.870 -0.059 0.000 1.122 91 L CA -0.912 53.944 54.840 0.027 0.000 0.804 91 L CB 0.441 42.492 42.059 -0.014 0.000 1.150 91 L HN 0.396 nan 8.230 nan 0.000 0.457 92 D N 0.885 121.251 120.400 -0.057 0.000 2.398 92 D HA 0.098 4.737 4.640 -0.001 0.000 0.247 92 D C 0.725 176.934 176.300 -0.152 0.000 1.227 92 D CA -0.200 53.743 54.000 -0.095 0.000 0.980 92 D CB 1.317 42.057 40.800 -0.100 0.000 1.106 92 D HN 0.557 nan 8.370 nan 0.000 0.493 93 A N 0.372 123.117 122.820 -0.125 0.000 1.933 93 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 93 A C 2.339 179.833 177.584 -0.150 0.000 1.175 93 A CA 1.291 53.263 52.037 -0.108 0.000 0.628 93 A CB -0.799 18.185 19.000 -0.026 0.000 0.814 93 A HN 0.418 nan 8.150 nan 0.000 0.444 94 V N -0.079 119.676 119.914 -0.265 0.000 2.323 94 V HA -0.222 3.897 4.120 -0.001 0.000 0.244 94 V C 2.576 178.361 176.094 -0.514 0.000 1.041 94 V CA 2.075 64.047 62.300 -0.547 0.000 1.025 94 V CB -0.786 30.582 31.823 -0.758 0.000 0.656 94 V HN 0.523 nan 8.190 nan 0.000 0.451 95 R N -0.234 120.036 120.500 -0.384 0.000 2.115 95 R HA -0.085 4.254 4.340 -0.001 0.000 0.230 95 R C 2.507 178.694 176.300 -0.188 0.000 1.111 95 R CA 1.083 57.005 56.100 -0.296 0.000 0.976 95 R CB -0.341 29.869 30.300 -0.150 0.000 0.870 95 R HN 0.454 nan 8.270 nan 0.000 0.445 96 R N 0.461 120.847 120.500 -0.190 0.000 2.105 96 R HA -0.135 4.205 4.340 -0.001 0.000 0.239 96 R C 2.312 178.595 176.300 -0.029 0.000 1.135 96 R CA 1.530 57.520 56.100 -0.184 0.000 0.967 96 R CB -0.350 29.739 30.300 -0.352 0.000 0.861 96 R HN 0.220 nan 8.270 nan 0.000 0.442 97 A N 0.893 123.656 122.820 -0.095 0.000 1.933 97 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 97 A C 2.316 179.823 177.584 -0.128 0.000 1.175 97 A CA 1.633 53.645 52.037 -0.042 0.000 0.628 97 A CB -0.541 18.514 19.000 0.092 0.000 0.814 97 A HN 0.413 nan 8.150 nan 0.000 0.444 98 A N -0.770 121.849 122.820 -0.335 0.000 1.969 98 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 98 A C 2.081 179.488 177.584 -0.296 0.000 1.169 98 A CA 1.602 53.328 52.037 -0.518 0.000 0.635 98 A CB -0.470 17.701 19.000 -1.381 0.000 0.810 98 A HN 0.605 nan 8.150 nan 0.000 0.445 99 L N -0.205 120.996 121.223 -0.036 0.000 2.109 99 L HA 0.011 4.350 4.340 -0.001 0.000 0.207 99 L C 2.114 179.051 176.870 0.111 0.000 1.086 99 L CA 1.429 56.400 54.840 0.219 0.000 0.760 99 L CB -0.340 41.918 42.059 0.331 0.000 0.910 99 L HN 0.416 nan 8.230 nan 0.000 0.437 100 I N -0.331 120.301 120.570 0.102 0.000 2.286 100 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 100 I C 2.319 178.479 176.117 0.072 0.000 1.115 100 I CA 1.147 62.493 61.300 0.077 0.000 1.392 100 I CB -0.590 37.444 38.000 0.057 0.000 1.065 100 I HN 0.416 nan 8.210 nan 0.000 0.418 101 N N 1.434 120.153 118.700 0.030 0.000 2.069 101 N HA -0.191 4.549 4.740 -0.001 0.000 0.191 101 N C 1.954 177.534 175.510 0.116 0.000 1.031 101 N CA 1.744 54.829 53.050 0.059 0.000 0.852 101 N CB -0.093 38.417 38.487 0.038 0.000 1.018 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N -0.127 119.491 119.600 0.029 0.000 2.080 102 M HA -0.137 4.342 4.480 -0.001 0.000 0.260 102 M C 2.222 178.474 176.300 -0.079 0.000 1.068 102 M CA 1.139 56.371 55.300 -0.113 0.000 1.109 102 M CB -0.218 32.199 32.600 -0.304 0.000 1.342 102 M HN -0.056 nan 8.290 nan 0.000 0.405 103 V N -0.223 119.681 119.914 -0.017 0.000 2.427 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 103 V C 2.088 178.214 176.094 0.052 0.000 1.051 103 V CA 1.657 63.947 62.300 -0.016 0.000 1.048 103 V CB -0.711 31.107 31.823 -0.009 0.000 0.666 103 V HN 0.378 nan 8.190 nan 0.000 0.456 104 F N 0.667 120.603 119.950 -0.024 0.000 2.171 104 F HA -0.229 4.297 4.527 -0.001 0.000 0.300 104 F C 2.483 178.300 175.800 0.028 0.000 1.090 104 F CA 2.356 60.365 58.000 0.014 0.000 1.293 104 F CB -0.136 38.892 39.000 0.047 0.000 1.013 104 F HN 0.148 nan 8.300 nan 0.000 0.486 105 Q N -0.043 119.924 119.800 0.279 0.000 2.062 105 Q HA -0.148 4.191 4.340 -0.001 0.000 0.196 105 Q C 2.069 178.111 176.000 0.070 0.000 0.967 105 Q CA 1.751 57.684 55.803 0.217 0.000 0.832 105 Q CB -0.078 28.812 28.738 0.254 0.000 0.899 105 Q HN 0.618 nan 8.270 nan 0.000 0.442 106 M N -2.096 117.501 119.600 -0.004 0.000 2.313 106 M HA 0.365 4.845 4.480 -0.001 0.000 0.273 106 M C 0.247 176.519 176.300 -0.047 0.000 1.049 106 M CA 0.712 55.993 55.300 -0.031 0.000 1.004 106 M CB 1.352 33.901 32.600 -0.086 0.000 1.461 106 M HN 0.108 nan 8.290 nan 0.000 0.514 107 G N 2.078 110.838 108.800 -0.065 0.000 2.721 107 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 107 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 107 G C -0.100 174.764 174.900 -0.060 0.000 1.236 107 G CA 0.050 45.110 45.100 -0.066 0.000 0.786 107 G HN 0.581 nan 8.290 nan 0.000 0.616 108 E N -0.053 120.115 120.200 -0.054 0.000 2.130 108 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 108 E C 2.421 179.004 176.600 -0.029 0.000 0.998 108 E CA 2.144 58.517 56.400 -0.046 0.000 0.806 108 E CB -0.135 29.539 29.700 -0.043 0.000 0.738 108 E HN 0.652 nan 8.360 nan 0.000 0.459 109 T N -0.309 114.233 114.554 -0.020 0.000 2.737 109 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 109 T C 1.732 176.447 174.700 0.026 0.000 1.038 109 T CA 1.112 63.212 62.100 0.001 0.000 1.144 109 T CB -0.627 68.242 68.868 0.001 0.000 0.866 109 T HN 0.390 nan 8.240 nan 0.000 0.434 110 G N 1.419 110.231 108.800 0.020 0.000 2.459 110 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 110 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 110 G C 1.702 176.657 174.900 0.091 0.000 1.183 110 G CA 1.152 46.290 45.100 0.064 0.000 0.776 110 G HN 0.441 nan 8.290 nan 0.000 0.552 111 V N 1.629 121.509 119.914 -0.056 0.000 2.358 111 V HA -0.083 4.037 4.120 -0.001 0.000 0.246 111 V C 3.315 179.416 176.094 0.012 0.000 1.047 111 V CA 1.846 64.042 62.300 -0.173 0.000 1.035 111 V CB -0.967 30.700 31.823 -0.260 0.000 0.658 111 V HN 0.477 nan 8.190 nan 0.000 0.452 112 A N 0.723 123.560 122.820 0.028 0.000 2.076 112 A HA -0.092 4.228 4.320 -0.001 0.000 0.220 112 A C 2.255 179.898 177.584 0.099 0.000 1.160 112 A CA 1.696 53.762 52.037 0.049 0.000 0.653 112 A CB -0.932 18.083 19.000 0.024 0.000 0.801 112 A HN 0.570 nan 8.150 nan 0.000 0.455 113 G N -2.013 106.879 108.800 0.154 0.000 2.650 113 G HA2 0.107 4.067 3.960 -0.001 0.000 0.214 113 G HA3 0.107 4.067 3.960 -0.001 0.000 0.214 113 G C 0.353 175.354 174.900 0.169 0.000 1.136 113 G CA -0.056 45.132 45.100 0.147 0.000 0.789 113 G HN 0.361 nan 8.290 nan 0.000 0.536 114 F N 2.445 122.378 119.950 -0.028 0.000 2.705 114 F HA 0.215 4.741 4.527 -0.002 0.000 0.355 114 F C 2.016 177.799 175.800 -0.029 0.000 1.172 114 F CA -0.496 57.488 58.000 -0.026 0.000 1.332 114 F CB -0.659 38.312 39.000 -0.048 0.000 1.621 114 F HN -0.067 nan 8.300 nan 0.000 0.605 115 T N -0.498 114.111 114.554 0.091 0.000 2.624 115 T HA -0.275 4.074 4.350 -0.001 0.000 0.268 115 T C 2.037 176.755 174.700 0.029 0.000 1.041 115 T CA 1.910 64.039 62.100 0.048 0.000 1.159 115 T CB -0.079 68.798 68.868 0.014 0.000 0.863 115 T HN 0.365 nan 8.240 nan 0.000 0.434 116 N N 0.913 119.619 118.700 0.011 0.000 2.142 116 N HA -0.015 4.724 4.740 -0.001 0.000 0.186 116 N C 2.209 177.725 175.510 0.009 0.000 1.023 116 N CA 1.058 54.107 53.050 -0.002 0.000 0.852 116 N CB -0.486 37.989 38.487 -0.020 0.000 0.998 116 N HN 0.308 nan 8.380 nan 0.000 0.424 117 S N 1.448 117.177 115.700 0.049 0.000 2.383 117 S HA 0.058 4.527 4.470 -0.001 0.000 0.227 117 S C 2.178 176.771 174.600 -0.011 0.000 1.026 117 S CA 0.496 58.721 58.200 0.041 0.000 0.981 117 S CB -0.222 63.061 63.200 0.138 0.000 0.818 117 S HN 0.232 nan 8.310 nan 0.000 0.472 118 L N 1.176 122.409 121.223 0.015 0.000 2.042 118 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 118 L C 2.807 179.664 176.870 -0.021 0.000 1.076 118 L CA 1.360 56.194 54.840 -0.011 0.000 0.749 118 L CB -0.497 41.576 42.059 0.024 0.000 0.893 118 L HN 0.278 nan 8.230 nan 0.000 0.432 119 R N 0.393 120.883 120.500 -0.016 0.000 2.091 119 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 119 R C 2.279 178.541 176.300 -0.063 0.000 1.136 119 R CA 1.652 57.733 56.100 -0.032 0.000 0.959 119 R CB -0.160 30.125 30.300 -0.025 0.000 0.856 119 R HN 0.308 nan 8.270 nan 0.000 0.437 120 M N 0.321 119.879 119.600 -0.069 0.000 2.229 120 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 120 M C 2.183 178.390 176.300 -0.155 0.000 1.063 120 M CA 1.304 56.540 55.300 -0.107 0.000 1.114 120 M CB -0.068 32.484 32.600 -0.080 0.000 1.387 120 M HN 0.170 nan 8.290 nan 0.000 0.420 121 L N -0.404 120.759 121.223 -0.101 0.000 2.056 121 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 121 L C 2.629 179.446 176.870 -0.088 0.000 1.078 121 L CA 1.321 56.133 54.840 -0.047 0.000 0.749 121 L CB -0.600 41.435 42.059 -0.040 0.000 0.901 121 L HN 0.386 nan 8.230 nan 0.000 0.433 122 Q N -0.135 119.625 119.800 -0.067 0.000 2.135 122 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 122 Q C 2.057 177.981 176.000 -0.126 0.000 0.981 122 Q CA 1.512 57.283 55.803 -0.054 0.000 0.856 122 Q CB 0.093 28.811 28.738 -0.033 0.000 0.902 122 Q HN 0.546 nan 8.270 nan 0.000 0.425 123 Q N -0.263 119.426 119.800 -0.185 0.000 2.451 123 Q HA -0.024 4.316 4.340 -0.001 0.000 0.206 123 Q C -0.324 175.443 176.000 -0.388 0.000 0.947 123 Q CA 0.375 56.046 55.803 -0.220 0.000 0.937 123 Q CB 0.399 29.027 28.738 -0.184 0.000 1.025 123 Q HN 0.204 nan 8.270 nan 0.000 0.511 124 K N -0.070 119.927 120.400 -0.671 0.000 3.192 124 K HA -0.188 4.131 4.320 -0.001 0.000 0.278 124 K C -0.678 175.133 176.600 -1.315 0.000 1.164 124 K CA 0.474 55.913 56.287 -1.413 0.000 0.816 124 K CB -1.426 30.535 32.500 -0.898 0.000 1.256 124 K HN 0.176 nan 8.250 nan 0.000 0.497 125 R N 0.506 120.555 120.500 -0.751 0.000 3.235 125 R HA 0.118 4.457 4.340 -0.001 0.000 0.232 125 R C 0.737 176.877 176.300 -0.265 0.000 1.475 125 R CA -0.341 55.499 56.100 -0.432 0.000 1.405 125 R CB -0.232 29.926 30.300 -0.237 0.000 1.266 125 R HN 0.258 nan 8.270 nan 0.000 0.650 126 W N 0.902 122.200 121.300 -0.003 0.000 2.315 126 W HA -0.220 4.441 4.660 0.000 0.000 0.323 126 W C 1.304 177.832 176.519 0.014 0.000 1.233 126 W CA 0.703 58.054 57.345 0.010 0.000 1.267 126 W CB -0.163 29.313 29.460 0.027 0.000 1.160 126 W HN 0.382 nan 8.180 nan 0.000 0.474 127 D N 0.147 120.673 120.400 0.209 0.000 2.144 127 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 127 D C 1.782 178.129 176.300 0.079 0.000 0.984 127 D CA 1.595 55.673 54.000 0.130 0.000 0.834 127 D CB -0.502 40.352 40.800 0.091 0.000 0.955 127 D HN 0.311 nan 8.370 nan 0.000 0.465 128 E N 0.371 120.596 120.200 0.042 0.000 2.077 128 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 128 E C 2.092 178.705 176.600 0.022 0.000 0.989 128 E CA 1.110 57.517 56.400 0.012 0.000 0.800 128 E CB -0.081 29.605 29.700 -0.024 0.000 0.746 128 E HN 0.221 nan 8.360 nan 0.000 0.452 129 A N 1.261 124.103 122.820 0.036 0.000 1.933 129 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 129 A C 2.353 179.981 177.584 0.072 0.000 1.175 129 A CA 1.560 53.617 52.037 0.034 0.000 0.628 129 A CB -0.619 18.402 19.000 0.035 0.000 0.814 129 A HN 0.292 nan 8.150 nan 0.000 0.444 130 A N -0.633 122.254 122.820 0.111 0.000 1.902 130 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 130 A C 2.241 179.863 177.584 0.063 0.000 1.181 130 A CA 1.764 53.878 52.037 0.128 0.000 0.623 130 A CB -0.902 18.182 19.000 0.140 0.000 0.818 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 V N 1.099 121.033 119.914 0.033 0.000 2.307 131 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 131 V C 2.527 178.608 176.094 -0.021 0.000 1.045 131 V CA 2.133 64.426 62.300 -0.013 0.000 1.024 131 V CB -0.851 30.968 31.823 -0.007 0.000 0.651 131 V HN 0.749 nan 8.190 nan 0.000 0.449 132 N N 0.218 118.924 118.700 0.010 0.000 2.120 132 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 132 N C 1.881 177.431 175.510 0.067 0.000 1.024 132 N CA 1.518 54.577 53.050 0.015 0.000 0.852 132 N CB -0.119 38.377 38.487 0.015 0.000 1.003 132 N HN 0.434 nan 8.380 nan 0.000 0.424 133 L N 0.856 122.170 121.223 0.152 0.000 2.127 133 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 133 L C 2.550 179.602 176.870 0.303 0.000 1.089 133 L CA 1.114 56.170 54.840 0.360 0.000 0.757 133 L CB -0.399 41.934 42.059 0.456 0.000 0.899 133 L HN 0.178 nan 8.230 nan 0.000 0.434 134 A N -0.171 122.643 122.820 -0.010 0.000 2.067 134 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 134 A C 1.357 178.729 177.584 -0.353 0.000 1.158 134 A CA 0.949 52.696 52.037 -0.483 0.000 0.661 134 A CB -0.301 18.219 19.000 -0.800 0.000 0.801 134 A HN 0.309 nan 8.150 nan 0.000 0.452 135 K N 1.659 121.992 120.400 -0.111 0.000 2.502 135 K HA 0.260 4.580 4.320 -0.001 0.000 0.244 135 K C -0.578 176.031 176.600 0.016 0.000 1.249 135 K CA 0.265 56.521 56.287 -0.051 0.000 1.193 135 K CB -0.108 32.360 32.500 -0.053 0.000 1.674 135 K HN 0.481 nan 8.250 nan 0.000 0.302 136 S N -1.075 114.697 115.700 0.120 0.000 2.570 136 S HA 0.287 4.756 4.470 -0.001 0.000 0.270 136 S C 0.506 175.258 174.600 0.252 0.000 1.149 136 S CA -1.190 57.111 58.200 0.169 0.000 0.837 136 S CB 1.978 65.388 63.200 0.351 0.000 1.124 136 S HN 0.486 nan 8.310 nan 0.000 0.465 137 R N -0.041 120.587 120.500 0.215 0.000 2.096 137 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 137 R C 1.849 178.333 176.300 0.307 0.000 1.127 137 R CA 1.993 58.222 56.100 0.215 0.000 0.968 137 R CB -0.490 29.917 30.300 0.179 0.000 0.861 137 R HN 0.789 nan 8.270 nan 0.000 0.440 138 W N 0.733 122.162 121.300 0.215 0.000 2.304 138 W HA -0.329 4.332 4.660 0.000 0.000 0.315 138 W C 1.845 178.499 176.519 0.224 0.000 1.233 138 W CA 2.005 59.493 57.345 0.238 0.000 1.261 138 W CB -1.018 28.660 29.460 0.362 0.000 1.150 138 W HN 0.242 nan 8.180 nan 0.000 0.494 139 Y N 1.325 121.620 120.300 -0.009 0.000 2.242 139 Y HA -0.170 4.380 4.550 -0.001 0.000 0.291 139 Y C 2.134 177.942 175.900 -0.154 0.000 1.137 139 Y CA 2.645 60.564 58.100 -0.302 0.000 1.181 139 Y CB -0.909 37.481 38.460 -0.117 0.000 0.989 139 Y HN 0.017 nan 8.280 nan 0.000 0.527 140 N N -0.710 118.046 118.700 0.094 0.000 2.331 140 N HA -0.144 4.595 4.740 -0.001 0.000 0.180 140 N C 1.598 177.064 175.510 -0.073 0.000 1.019 140 N CA 1.088 54.138 53.050 0.000 0.000 0.881 140 N CB 0.006 38.557 38.487 0.107 0.000 0.972 140 N HN 0.337 nan 8.380 nan 0.000 0.435 141 Q N -0.537 119.246 119.800 -0.029 0.000 2.204 141 Q HA 0.073 4.412 4.340 -0.001 0.000 0.198 141 Q C 0.420 176.374 176.000 -0.077 0.000 0.946 141 Q CA 1.009 56.799 55.803 -0.023 0.000 0.859 141 Q CB 0.167 28.935 28.738 0.049 0.000 0.946 141 Q HN 0.396 nan 8.270 nan 0.000 0.474 142 T N -1.772 112.693 114.554 -0.149 0.000 3.410 142 T HA 0.290 4.639 4.350 -0.001 0.000 0.328 142 T C -2.321 172.156 174.700 -0.373 0.000 1.567 142 T CA -1.536 60.454 62.100 -0.183 0.000 1.626 142 T CB 1.350 70.179 68.868 -0.065 0.000 0.939 142 T HN -0.108 nan 8.240 nan 0.000 0.656 143 P HA -0.079 nan 4.420 nan 0.000 0.217 143 P C 1.241 178.273 177.300 -0.446 0.000 1.150 143 P CA 1.018 63.712 63.100 -0.677 0.000 0.832 143 P CB 0.228 31.547 31.700 -0.635 0.000 0.787 144 N N -0.183 118.352 118.700 -0.275 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 144 N C 2.020 177.426 175.510 -0.173 0.000 1.023 144 N CA 0.901 53.835 53.050 -0.194 0.000 0.852 144 N CB -0.682 37.724 38.487 -0.134 0.000 0.998 144 N HN 0.176 nan 8.380 nan 0.000 0.424 145 R N 0.856 121.267 120.500 -0.149 0.000 2.066 145 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 145 R C 1.992 178.233 176.300 -0.098 0.000 1.131 145 R CA 1.261 57.322 56.100 -0.064 0.000 0.955 145 R CB -0.205 30.115 30.300 0.033 0.000 0.851 145 R HN 0.147 nan 8.270 nan 0.000 0.432 146 A N 1.312 123.916 122.820 -0.359 0.000 1.940 146 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 146 A C 1.997 179.436 177.584 -0.242 0.000 1.176 146 A CA 1.643 53.265 52.037 -0.693 0.000 0.631 146 A CB -0.327 17.808 19.000 -1.442 0.000 0.814 146 A HN 0.346 nan 8.150 nan 0.000 0.446 147 K N -0.715 119.589 120.400 -0.160 0.000 2.097 147 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 147 K C 2.314 178.906 176.600 -0.013 0.000 1.049 147 K CA 1.328 57.604 56.287 -0.019 0.000 0.933 147 K CB -0.157 32.314 32.500 -0.050 0.000 0.717 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.293 120.747 120.500 -0.077 0.000 2.075 148 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 148 R C 2.279 178.619 176.300 0.067 0.000 1.126 148 R CA 1.192 57.211 56.100 -0.136 0.000 0.963 148 R CB -0.378 29.665 30.300 -0.428 0.000 0.858 148 R HN 0.021 nan 8.270 nan 0.000 0.435 149 V N 1.473 121.497 119.914 0.182 0.000 2.307 149 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 149 V C 2.301 178.520 176.094 0.209 0.000 1.045 149 V CA 1.611 64.050 62.300 0.231 0.000 1.024 149 V CB -0.379 31.703 31.823 0.431 0.000 0.651 149 V HN 0.263 nan 8.190 nan 0.000 0.449 150 I N 0.140 120.911 120.570 0.335 0.000 2.208 150 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 150 I C 2.498 178.761 176.117 0.245 0.000 1.097 150 I CA 1.905 63.442 61.300 0.394 0.000 1.363 150 I CB -0.559 37.620 38.000 0.299 0.000 1.051 150 I HN 0.317 nan 8.210 nan 0.000 0.413 151 T N -0.209 114.424 114.554 0.131 0.000 2.915 151 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 151 T C 1.858 176.571 174.700 0.022 0.000 1.071 151 T CA 1.696 63.837 62.100 0.069 0.000 1.132 151 T CB -0.222 68.663 68.868 0.028 0.000 0.878 151 T HN 0.380 nan 8.240 nan 0.000 0.479 152 T N 1.603 116.157 114.554 -0.000 0.000 2.737 152 T HA -0.020 4.330 4.350 -0.001 0.000 0.265 152 T C 1.501 176.083 174.700 -0.197 0.000 1.038 152 T CA 0.971 62.983 62.100 -0.145 0.000 1.144 152 T CB -0.418 68.343 68.868 -0.178 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.434 153 F N 1.280 121.183 119.950 -0.078 0.000 2.234 153 F HA 0.110 4.637 4.527 -0.000 0.000 0.299 153 F C 2.523 178.197 175.800 -0.210 0.000 1.087 153 F CA 0.520 58.439 58.000 -0.134 0.000 1.340 153 F CB -0.374 38.655 39.000 0.049 0.000 1.031 153 F HN -0.011 nan 8.300 nan 0.000 0.500 154 R N -0.189 120.380 120.500 0.116 0.000 2.073 154 R HA -0.115 4.224 4.340 -0.001 0.000 0.229 154 R C 2.120 178.348 176.300 -0.119 0.000 1.120 154 R CA 1.933 58.078 56.100 0.074 0.000 0.967 154 R CB -0.292 30.081 30.300 0.122 0.000 0.862 154 R HN 0.393 nan 8.270 nan 0.000 0.436 155 T N -4.546 109.915 114.554 -0.154 0.000 3.015 155 T HA 0.187 4.536 4.350 -0.001 0.000 0.250 155 T C 1.270 175.790 174.700 -0.299 0.000 1.057 155 T CA 0.569 62.558 62.100 -0.185 0.000 1.066 155 T CB 0.725 69.529 68.868 -0.107 0.000 0.959 155 T HN 0.362 nan 8.240 nan 0.000 0.488 156 G N 1.722 110.287 108.800 -0.392 0.000 2.153 156 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.252 156 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.252 156 G C 0.242 174.901 174.900 -0.401 0.000 0.994 156 G CA 0.803 45.635 45.100 -0.448 0.000 0.698 156 G HN 1.260 nan 8.290 nan 0.000 0.521 157 T N -4.626 109.717 114.554 -0.352 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 157 T C 0.319 174.818 174.700 -0.335 0.000 1.063 157 T CA -0.493 61.418 62.100 -0.316 0.000 1.010 157 T CB 1.350 70.151 68.868 -0.112 0.000 1.214 157 T HN 0.305 nan 8.240 nan 0.000 0.533 158 W N 0.271 121.574 121.300 0.005 0.000 3.325 158 W HA 0.264 4.924 4.660 -0.000 0.000 0.370 158 W C 0.827 177.406 176.519 0.099 0.000 1.169 158 W CA -0.572 56.812 57.345 0.064 0.000 1.874 158 W CB 0.050 29.532 29.460 0.036 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.888 121.409 120.400 0.202 0.000 2.158 159 D HA -0.220 4.419 4.640 -0.001 0.000 0.197 159 D C 2.216 178.581 176.300 0.107 0.000 0.995 159 D CA 1.703 55.785 54.000 0.136 0.000 0.846 159 D CB -0.472 40.365 40.800 0.062 0.000 0.941 159 D HN 0.195 nan 8.370 nan 0.000 0.456 160 A N -0.787 122.084 122.820 0.085 0.000 2.172 160 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 160 A C 1.437 178.901 177.584 -0.200 0.000 1.154 160 A CA 0.792 52.781 52.037 -0.079 0.000 0.701 160 A CB -0.498 18.385 19.000 -0.196 0.000 0.789 160 A HN 0.278 nan 8.150 nan 0.000 0.465 161 Y N -0.159 120.210 120.300 0.115 0.000 2.507 161 Y HA 0.177 4.727 4.550 -0.001 0.000 0.263 161 Y C 0.613 176.541 175.900 0.047 0.000 1.093 161 Y CA 0.009 58.163 58.100 0.091 0.000 1.285 161 Y CB 0.343 38.890 38.460 0.144 0.000 1.115 161 Y HN 0.055 nan 8.280 nan 0.000 0.533 162 K N 1.997 122.503 120.400 0.176 0.000 2.412 162 K HA 0.041 4.361 4.320 -0.001 0.000 0.281 162 K C -0.100 176.532 176.600 0.054 0.000 1.027 162 K CA 0.547 56.894 56.287 0.100 0.000 0.989 162 K CB 0.423 32.984 32.500 0.102 0.000 0.935 162 K HN 0.351 nan 8.250 nan 0.000 0.475 163 N N -0.282 118.439 118.700 0.034 0.000 2.434 163 N HA -0.167 4.572 4.740 -0.001 0.000 0.200 163 N C 0.020 175.537 175.510 0.011 0.000 1.661 163 N CA 0.285 53.344 53.050 0.015 0.000 3.337 163 N CB -0.957 37.531 38.487 0.003 0.000 1.482 163 N HN 0.172 nan 8.380 nan 0.000 1.111 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.085 42.059 0.044 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502