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 1l86_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTIRTGTWDA YK 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 0.000 175.773 176.300 -0.878 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.879 0.000 0.988 1 M CB 0.000 31.658 32.600 -1.570 0.000 1.302 2 N N 2.801 121.110 118.700 -0.651 0.000 2.647 2 N HA 0.541 5.281 4.740 -0.001 0.000 0.266 2 N C 0.062 175.447 175.510 -0.209 0.000 1.373 2 N CA -0.876 52.008 53.050 -0.278 0.000 0.807 2 N CB 0.523 38.985 38.487 -0.042 0.000 1.513 2 N HN 0.579 nan 8.380 nan 0.000 0.505 3 I N -0.211 120.352 120.570 -0.011 0.000 2.248 3 I HA -0.099 4.070 4.170 -0.001 0.000 0.248 3 I C 1.082 177.082 176.117 -0.195 0.000 1.107 3 I CA 1.483 62.730 61.300 -0.088 0.000 1.373 3 I CB -0.525 37.396 38.000 -0.132 0.000 1.055 3 I HN 0.618 nan 8.210 nan 0.000 0.418 4 F N 0.994 120.872 119.950 -0.120 0.000 2.075 4 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 4 F C 2.543 178.381 175.800 0.064 0.000 1.113 4 F CA 1.995 59.952 58.000 -0.073 0.000 1.218 4 F CB -0.885 38.043 39.000 -0.119 0.000 0.984 4 F HN 0.095 nan 8.300 nan 0.000 0.472 5 E N -0.224 120.065 120.200 0.148 0.000 2.153 5 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 5 E C 2.193 178.763 176.600 -0.050 0.000 0.988 5 E CA 1.204 57.623 56.400 0.032 0.000 0.811 5 E CB -0.277 29.366 29.700 -0.094 0.000 0.746 5 E HN 0.424 nan 8.360 nan 0.000 0.466 6 M N 0.530 120.027 119.600 -0.172 0.000 2.086 6 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 6 M C 2.053 178.304 176.300 -0.082 0.000 1.067 6 M CA 1.465 56.585 55.300 -0.299 0.000 1.116 6 M CB 0.051 32.431 32.600 -0.366 0.000 1.348 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.304 120.894 121.223 -0.042 0.000 2.093 7 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 7 L C 2.595 179.445 176.870 -0.033 0.000 1.085 7 L CA 1.085 55.894 54.840 -0.052 0.000 0.755 7 L CB -0.545 41.391 42.059 -0.205 0.000 0.904 7 L HN 0.310 nan 8.230 nan 0.000 0.435 8 R N 0.658 121.174 120.500 0.028 0.000 2.152 8 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 8 R C 1.953 178.246 176.300 -0.012 0.000 1.117 8 R CA 1.530 57.590 56.100 -0.066 0.000 0.981 8 R CB -0.404 29.909 30.300 0.021 0.000 0.870 8 R HN 0.320 nan 8.270 nan 0.000 0.451 9 I N -0.015 120.588 120.570 0.055 0.000 2.406 9 I HA -0.155 4.014 4.170 -0.001 0.000 0.249 9 I C 1.290 177.471 176.117 0.108 0.000 1.122 9 I CA 1.120 62.480 61.300 0.100 0.000 1.431 9 I CB -0.180 37.943 38.000 0.205 0.000 1.087 9 I HN 0.154 nan 8.210 nan 0.000 0.424 10 D N 0.431 120.917 120.400 0.144 0.000 2.183 10 D HA -0.111 4.528 4.640 -0.001 0.000 0.203 10 D C 2.029 178.387 176.300 0.096 0.000 0.969 10 D CA 1.044 55.131 54.000 0.145 0.000 0.842 10 D CB 0.093 41.017 40.800 0.206 0.000 0.957 10 D HN 0.300 nan 8.370 nan 0.000 0.484 11 E N -0.280 119.954 120.200 0.056 0.000 2.372 11 E HA 0.245 4.595 4.350 -0.001 0.000 0.201 11 E C 1.347 177.963 176.600 0.027 0.000 0.938 11 E CA 0.524 56.969 56.400 0.075 0.000 0.944 11 E CB 0.944 30.690 29.700 0.077 0.000 0.937 11 E HN 0.172 nan 8.360 nan 0.000 0.495 12 G N 1.625 110.409 108.800 -0.026 0.000 2.681 12 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.220 12 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.220 12 G C -0.986 173.867 174.900 -0.077 0.000 1.353 12 G CA -0.156 44.911 45.100 -0.056 0.000 0.872 12 G HN 0.186 nan 8.290 nan 0.000 0.557 13 L N -0.174 121.002 121.223 -0.078 0.000 2.476 13 L HA 0.872 5.211 4.340 -0.001 0.000 0.269 13 L C -0.227 176.610 176.870 -0.055 0.000 0.965 13 L CA -0.649 54.156 54.840 -0.057 0.000 0.845 13 L CB 1.714 43.741 42.059 -0.054 0.000 1.259 13 L HN 0.795 nan 8.230 nan 0.000 0.403 14 R N 5.825 126.320 120.500 -0.009 0.000 2.538 14 R HA 0.454 4.794 4.340 -0.001 0.000 0.292 14 R C -0.192 176.165 176.300 0.094 0.000 1.008 14 R CA -0.682 55.414 56.100 -0.006 0.000 0.896 14 R CB 1.918 32.124 30.300 -0.158 0.000 1.187 14 R HN 0.748 nan 8.270 nan 0.000 0.440 15 L N 1.496 122.758 121.223 0.065 0.000 2.612 15 L HA 0.165 4.504 4.340 -0.001 0.000 0.230 15 L C 0.423 177.349 176.870 0.093 0.000 1.140 15 L CA 0.481 55.365 54.840 0.073 0.000 0.896 15 L CB -0.260 41.825 42.059 0.043 0.000 1.065 15 L HN 0.352 nan 8.230 nan 0.000 0.447 16 K N 0.613 121.092 120.400 0.132 0.000 2.422 16 K HA 0.444 4.763 4.320 -0.001 0.000 0.251 16 K C -0.323 176.410 176.600 0.221 0.000 0.933 16 K CA -0.623 55.746 56.287 0.136 0.000 0.798 16 K CB 1.792 34.352 32.500 0.099 0.000 1.238 16 K HN -0.115 nan 8.250 nan 0.000 0.428 17 I N 4.951 125.621 120.570 0.167 0.000 2.919 17 I HA -0.028 4.141 4.170 -0.001 0.000 0.303 17 I C -0.152 176.139 176.117 0.292 0.000 1.221 17 I CA 0.586 61.995 61.300 0.181 0.000 1.444 17 I CB -0.275 37.778 38.000 0.089 0.000 1.331 17 I HN 0.672 nan 8.210 nan 0.000 0.572 18 Y N 3.912 124.327 120.300 0.192 0.000 2.689 18 Y HA 0.642 5.192 4.550 -0.001 0.000 0.333 18 Y C -1.335 174.633 175.900 0.114 0.000 1.190 18 Y CA -1.631 56.555 58.100 0.143 0.000 1.063 18 Y CB 0.949 39.455 38.460 0.077 0.000 1.294 18 Y HN 0.285 nan 8.280 nan 0.000 0.466 19 K N 1.708 122.177 120.400 0.115 0.000 2.138 19 K HA 0.297 4.616 4.320 -0.001 0.000 0.263 19 K C -1.070 175.563 176.600 0.055 0.000 0.965 19 K CA -0.862 55.350 56.287 -0.124 0.000 0.868 19 K CB 1.459 33.828 32.500 -0.219 0.000 1.083 19 K HN 0.841 nan 8.250 nan 0.000 0.443 20 D N 0.233 120.591 120.400 -0.070 0.000 2.478 20 D HA 0.029 4.669 4.640 -0.001 0.000 0.269 20 D C 0.648 176.952 176.300 0.007 0.000 1.232 20 D CA -0.345 53.695 54.000 0.067 0.000 1.059 20 D CB 0.194 41.026 40.800 0.053 0.000 1.104 20 D HN 0.393 nan 8.370 nan 0.000 0.566 21 T N -0.619 113.956 114.554 0.035 0.000 2.849 21 T HA -0.116 4.233 4.350 -0.001 0.000 0.270 21 T C 1.157 175.806 174.700 -0.086 0.000 1.066 21 T CA 1.168 63.263 62.100 -0.009 0.000 1.130 21 T CB -0.122 68.760 68.868 0.024 0.000 0.864 21 T HN 0.433 nan 8.240 nan 0.000 0.481 22 E N 0.097 120.205 120.200 -0.154 0.000 2.442 22 E HA 0.174 4.524 4.350 -0.001 0.000 0.195 22 E C 1.766 178.003 176.600 -0.606 0.000 1.030 22 E CA 0.580 56.783 56.400 -0.328 0.000 0.869 22 E CB 0.179 29.688 29.700 -0.318 0.000 0.857 22 E HN 0.616 nan 8.360 nan 0.000 0.505 23 G N 0.796 109.293 108.800 -0.504 0.000 2.179 23 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 23 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 23 G C -0.202 174.353 174.900 -0.575 0.000 0.990 23 G CA -0.146 44.657 45.100 -0.494 0.000 0.646 23 G HN 0.142 nan 8.290 nan 0.000 0.517 24 Y N -0.018 120.160 120.300 -0.204 0.000 2.301 24 Y HA 0.626 5.175 4.550 -0.001 0.000 0.325 24 Y C 0.788 176.499 175.900 -0.315 0.000 1.203 24 Y CA -1.510 56.442 58.100 -0.246 0.000 1.255 24 Y CB 0.353 38.737 38.460 -0.126 0.000 1.232 24 Y HN 0.135 nan 8.280 nan 0.000 0.501 25 Y N 1.384 121.722 120.300 0.063 0.000 2.569 25 Y HA 0.212 4.762 4.550 -0.001 0.000 0.332 25 Y C 0.531 176.337 175.900 -0.156 0.000 1.120 25 Y CA 0.159 58.219 58.100 -0.067 0.000 1.416 25 Y CB 0.042 38.488 38.460 -0.024 0.000 1.210 25 Y HN 0.545 nan 8.280 nan 0.000 0.528 26 T N 4.882 119.312 114.554 -0.208 0.000 2.906 26 T HA 0.711 5.061 4.350 -0.001 0.000 0.295 26 T C -1.092 173.408 174.700 -0.334 0.000 1.075 26 T CA -0.719 61.156 62.100 -0.376 0.000 1.005 26 T CB 2.062 70.513 68.868 -0.695 0.000 1.136 26 T HN 0.513 nan 8.240 nan 0.000 0.498 27 I N -0.350 120.203 120.570 -0.029 0.000 3.102 27 I HA 0.582 4.752 4.170 -0.001 0.000 0.310 27 I C 0.877 177.161 176.117 0.279 0.000 1.246 27 I CA 0.126 61.535 61.300 0.182 0.000 0.979 27 I CB 1.595 39.687 38.000 0.153 0.000 1.267 27 I HN 0.855 nan 8.210 nan 0.000 0.451 28 G N 4.412 113.362 108.800 0.250 0.000 2.660 28 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.321 28 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.321 28 G C 0.127 175.114 174.900 0.145 0.000 1.246 28 G CA 0.714 45.912 45.100 0.162 0.000 1.000 28 G HN 0.707 nan 8.290 nan 0.000 0.550 29 I N 2.646 123.258 120.570 0.069 0.000 2.234 29 I HA 0.470 4.639 4.170 -0.001 0.000 0.287 29 I C 1.421 177.645 176.117 0.178 0.000 1.131 29 I CA 0.816 62.077 61.300 -0.064 0.000 1.335 29 I CB 0.125 37.739 38.000 -0.643 0.000 1.511 29 I HN 1.574 nan 8.210 nan 0.000 0.588 30 G N 2.602 111.573 108.800 0.284 0.000 2.198 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G C 0.174 175.223 174.900 0.248 0.000 1.025 30 G CA -0.022 45.287 45.100 0.347 0.000 0.769 30 G HN 0.725 nan 8.290 nan 0.000 0.507 31 H N -0.200 118.950 119.070 0.133 0.000 3.004 31 H HA 0.510 5.066 4.556 -0.001 0.000 0.267 31 H C 0.723 176.041 175.328 -0.017 0.000 1.165 31 H CA -0.816 55.258 56.048 0.042 0.000 1.450 31 H CB 0.296 30.105 29.762 0.078 0.000 1.488 31 H HN 0.379 nan 8.280 nan 0.000 0.478 32 L N 5.554 126.518 121.223 -0.432 0.000 2.513 32 L HA 0.030 4.369 4.340 -0.001 0.000 0.272 32 L C -0.139 176.511 176.870 -0.367 0.000 1.187 32 L CA 0.578 55.227 54.840 -0.317 0.000 0.895 32 L CB 0.174 42.082 42.059 -0.251 0.000 1.147 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 3.065 124.201 121.223 -0.145 0.000 2.200 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 33 L C 0.825 177.667 176.870 -0.046 0.000 1.072 33 L CA 0.761 55.568 54.840 -0.055 0.000 0.787 33 L CB -0.052 42.035 42.059 0.046 0.000 0.957 33 L HN 0.795 nan 8.230 nan 0.000 0.459 34 T N -1.697 112.852 114.554 -0.008 0.000 2.886 34 T HA 0.220 4.570 4.350 -0.001 0.000 0.330 34 T C -0.499 174.183 174.700 -0.030 0.000 1.488 34 T CA -0.639 61.451 62.100 -0.018 0.000 1.054 34 T CB 1.597 70.488 68.868 0.038 0.000 1.348 34 T HN -0.020 nan 8.240 nan 0.000 0.489 35 K N 1.371 121.672 120.400 -0.165 0.000 2.417 35 K HA 0.221 4.541 4.320 -0.001 0.000 0.196 35 K C 0.665 177.307 176.600 0.070 0.000 1.023 35 K CA -0.127 55.992 56.287 -0.279 0.000 1.122 35 K CB 0.394 32.557 32.500 -0.562 0.000 0.850 35 K HN 0.448 nan 8.250 nan 0.000 0.521 36 S N 1.286 117.050 115.700 0.107 0.000 2.537 36 S HA 0.218 4.687 4.470 -0.001 0.000 0.275 36 S C -1.953 172.785 174.600 0.230 0.000 1.272 36 S CA -1.530 56.750 58.200 0.132 0.000 1.050 36 S CB 0.917 64.165 63.200 0.080 0.000 0.961 36 S HN -0.096 nan 8.310 nan 0.000 0.496 37 P HA 0.071 nan 4.420 nan 0.000 0.239 37 P C -0.027 177.436 177.300 0.272 0.000 1.184 37 P CA 0.374 63.598 63.100 0.207 0.000 0.760 37 P CB -0.057 31.713 31.700 0.117 0.000 0.884 38 S N 0.074 115.895 115.700 0.202 0.000 2.429 38 S HA 0.237 4.707 4.470 -0.001 0.000 0.302 38 S C 0.902 175.453 174.600 -0.082 0.000 1.115 38 S CA -0.718 57.535 58.200 0.088 0.000 1.095 38 S CB 0.296 63.514 63.200 0.030 0.000 0.987 38 S HN -0.083 nan 8.310 nan 0.000 0.474 39 L N 5.669 126.770 121.223 -0.204 0.000 2.353 39 L HA 0.036 4.376 4.340 -0.001 0.000 0.220 39 L C 1.735 178.417 176.870 -0.313 0.000 1.133 39 L CA 1.533 56.045 54.840 -0.546 0.000 0.798 39 L CB -0.226 41.618 42.059 -0.358 0.000 0.922 39 L HN 0.666 nan 8.230 nan 0.000 0.445 40 N N -0.518 118.085 118.700 -0.160 0.000 2.368 40 N HA 0.022 4.762 4.740 -0.001 0.000 0.176 40 N C 1.769 177.224 175.510 -0.091 0.000 1.021 40 N CA 1.042 54.030 53.050 -0.104 0.000 0.888 40 N CB 0.030 38.484 38.487 -0.055 0.000 0.995 40 N HN 0.457 nan 8.380 nan 0.000 0.437 41 A N 1.013 123.784 122.820 -0.081 0.000 2.014 41 A HA 0.144 4.464 4.320 -0.001 0.000 0.218 41 A C 2.289 179.833 177.584 -0.067 0.000 1.163 41 A CA 1.450 53.458 52.037 -0.048 0.000 0.652 41 A CB -0.329 18.665 19.000 -0.010 0.000 0.808 41 A HN 0.280 nan 8.150 nan 0.000 0.449 42 A N -0.116 122.616 122.820 -0.147 0.000 1.930 42 A HA -0.044 4.276 4.320 -0.001 0.000 0.215 42 A C 2.074 179.584 177.584 -0.123 0.000 1.176 42 A CA 1.397 53.337 52.037 -0.161 0.000 0.632 42 A CB -0.289 18.477 19.000 -0.390 0.000 0.819 42 A HN 0.444 nan 8.150 nan 0.000 0.445 43 K N -0.235 120.079 120.400 -0.143 0.000 2.148 43 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 43 K C 2.342 178.915 176.600 -0.046 0.000 1.050 43 K CA 1.188 57.425 56.287 -0.084 0.000 0.942 43 K CB -0.154 32.297 32.500 -0.081 0.000 0.724 43 K HN 0.460 nan 8.250 nan 0.000 0.446 44 S N 1.145 116.818 115.700 -0.044 0.000 2.345 44 S HA -0.139 4.331 4.470 -0.001 0.000 0.220 44 S C 1.818 176.411 174.600 -0.012 0.000 1.031 44 S CA 1.126 59.312 58.200 -0.025 0.000 0.996 44 S CB -0.010 63.176 63.200 -0.024 0.000 0.882 44 S HN 0.175 nan 8.310 nan 0.000 0.445 45 E N 1.004 121.198 120.200 -0.009 0.000 2.058 45 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 45 E C 2.115 178.732 176.600 0.027 0.000 0.997 45 E CA 1.103 57.509 56.400 0.010 0.000 0.801 45 E CB -0.817 28.889 29.700 0.010 0.000 0.746 45 E HN 0.479 nan 8.360 nan 0.000 0.450 46 L N 1.823 123.060 121.223 0.022 0.000 2.042 46 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 46 L C 1.576 178.456 176.870 0.017 0.000 1.076 46 L CA 1.950 56.809 54.840 0.033 0.000 0.749 46 L CB -0.523 41.550 42.059 0.023 0.000 0.893 46 L HN -0.062 nan 8.230 nan 0.000 0.432 47 D N -0.506 119.897 120.400 0.005 0.000 2.178 47 D HA -0.205 4.435 4.640 -0.001 0.000 0.202 47 D C 2.139 178.442 176.300 0.004 0.000 0.974 47 D CA 1.233 55.234 54.000 0.002 0.000 0.841 47 D CB 0.008 40.806 40.800 -0.004 0.000 0.953 47 D HN 0.443 nan 8.370 nan 0.000 0.478 48 K N 0.625 121.029 120.400 0.008 0.000 2.057 48 K HA -0.037 4.282 4.320 -0.001 0.000 0.206 48 K C 1.970 178.578 176.600 0.012 0.000 1.050 48 K CA 1.148 57.441 56.287 0.009 0.000 0.935 48 K CB 0.016 32.522 32.500 0.010 0.000 0.715 48 K HN -0.008 nan 8.250 nan 0.000 0.439 49 A N 1.167 123.999 122.820 0.021 0.000 1.902 49 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 49 A C 1.940 179.518 177.584 -0.011 0.000 1.181 49 A CA 1.226 53.271 52.037 0.014 0.000 0.623 49 A CB -0.324 18.696 19.000 0.034 0.000 0.818 49 A HN 0.318 nan 8.150 nan 0.000 0.443 50 I N -1.605 118.961 120.570 -0.007 0.000 3.030 50 I HA 0.112 4.281 4.170 -0.001 0.000 0.270 50 I C 1.861 177.976 176.117 -0.003 0.000 1.211 50 I CA 1.301 62.595 61.300 -0.009 0.000 1.479 50 I CB -1.317 36.681 38.000 -0.004 0.000 1.105 50 I HN 0.527 nan 8.210 nan 0.000 0.447 51 G N 2.590 111.390 108.800 -0.001 0.000 2.143 51 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.249 51 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.249 51 G C 0.395 175.295 174.900 0.000 0.000 0.981 51 G CA 0.481 45.581 45.100 0.000 0.000 0.665 51 G HN 0.579 nan 8.290 nan 0.000 0.528 52 R N -1.857 118.643 120.500 0.001 0.000 2.752 52 R HA 0.570 4.909 4.340 -0.001 0.000 0.271 52 R C -0.939 175.361 176.300 0.001 0.000 1.026 52 R CA -0.945 55.155 56.100 0.001 0.000 0.901 52 R CB 0.379 30.680 30.300 0.002 0.000 1.243 52 R HN 0.030 nan 8.270 nan 0.000 0.463 53 N N 0.326 119.026 118.700 0.000 0.000 2.402 53 N HA 0.050 4.790 4.740 -0.001 0.000 0.252 53 N C 0.548 176.058 175.510 0.000 0.000 1.118 53 N CA 0.095 53.144 53.050 -0.001 0.000 0.945 53 N CB 1.246 39.732 38.487 -0.002 0.000 1.147 53 N HN 0.695 nan 8.380 nan 0.000 0.495 54 T N 0.270 114.824 114.554 0.001 0.000 3.044 54 T HA 0.058 4.408 4.350 -0.001 0.000 0.255 54 T C 0.894 175.596 174.700 0.003 0.000 1.073 54 T CA 0.067 62.169 62.100 0.004 0.000 1.125 54 T CB -0.085 68.788 68.868 0.008 0.000 0.908 54 T HN 0.540 nan 8.240 nan 0.000 0.480 55 N N 0.856 119.554 118.700 -0.002 0.000 2.747 55 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 55 N C 0.916 176.425 175.510 -0.002 0.000 1.107 55 N CA 1.455 54.502 53.050 -0.004 0.000 0.707 55 N CB -1.568 36.918 38.487 -0.000 0.000 1.054 55 N HN 1.154 nan 8.380 nan 0.000 0.555 56 G N -2.855 105.944 108.800 -0.002 0.000 2.162 56 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 56 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 56 G C -0.086 174.832 174.900 0.031 0.000 0.976 56 G CA 0.449 45.553 45.100 0.006 0.000 0.655 56 G HN 0.891 nan 8.290 nan 0.000 0.533 57 V N 1.938 121.869 119.914 0.028 0.000 2.709 57 V HA 0.791 4.910 4.120 -0.001 0.000 0.308 57 V C 0.470 176.583 176.094 0.031 0.000 1.062 57 V CA -0.443 61.879 62.300 0.036 0.000 0.901 57 V CB 1.923 33.763 31.823 0.029 0.000 1.003 57 V HN 0.706 nan 8.190 nan 0.000 0.425 58 I N 0.868 121.461 120.570 0.038 0.000 3.108 58 I HA 0.862 5.032 4.170 -0.001 0.000 0.312 58 I C 0.202 176.337 176.117 0.030 0.000 1.095 58 I CA -0.631 60.688 61.300 0.031 0.000 1.000 58 I CB 2.539 40.559 38.000 0.034 0.000 1.229 58 I HN 0.657 nan 8.210 nan 0.000 0.454 59 T N -0.861 113.708 114.554 0.025 0.000 2.881 59 T HA 0.283 4.632 4.350 -0.001 0.000 0.278 59 T C 0.804 175.521 174.700 0.027 0.000 0.982 59 T CA -0.355 61.759 62.100 0.022 0.000 0.989 59 T CB 1.779 70.657 68.868 0.017 0.000 1.058 59 T HN 0.926 nan 8.240 nan 0.000 0.529 60 K N 0.200 120.615 120.400 0.025 0.000 2.057 60 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 60 K C 1.458 178.080 176.600 0.037 0.000 1.049 60 K CA 1.846 58.151 56.287 0.029 0.000 0.931 60 K CB -0.380 32.133 32.500 0.021 0.000 0.714 60 K HN 0.616 nan 8.250 nan 0.000 0.440 61 D N 0.912 121.330 120.400 0.029 0.000 2.104 61 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 61 D C 1.718 178.039 176.300 0.037 0.000 0.994 61 D CA 1.365 55.383 54.000 0.030 0.000 0.830 61 D CB -0.184 40.628 40.800 0.019 0.000 0.959 61 D HN 0.398 nan 8.370 nan 0.000 0.452 62 E N 0.465 120.682 120.200 0.029 0.000 2.085 62 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 62 E C 2.071 178.691 176.600 0.033 0.000 0.994 62 E CA 1.106 57.520 56.400 0.024 0.000 0.801 62 E CB -0.083 29.627 29.700 0.016 0.000 0.743 62 E HN 0.222 nan 8.360 nan 0.000 0.453 63 A N 1.039 123.888 122.820 0.048 0.000 1.969 63 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 63 A C 1.860 179.521 177.584 0.128 0.000 1.169 63 A CA 1.354 53.432 52.037 0.068 0.000 0.635 63 A CB -0.261 18.774 19.000 0.059 0.000 0.810 63 A HN 0.156 nan 8.150 nan 0.000 0.445 64 E N -0.757 119.523 120.200 0.133 0.000 2.158 64 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 64 E C 2.001 178.723 176.600 0.203 0.000 0.982 64 E CA 1.084 57.612 56.400 0.213 0.000 0.823 64 E CB -0.022 29.764 29.700 0.143 0.000 0.766 64 E HN 0.639 nan 8.360 nan 0.000 0.468 65 K N 1.082 121.551 120.400 0.114 0.000 2.057 65 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 65 K C 1.954 178.610 176.600 0.094 0.000 1.050 65 K CA 0.915 57.250 56.287 0.081 0.000 0.935 65 K CB -0.038 32.485 32.500 0.037 0.000 0.715 65 K HN 0.036 nan 8.250 nan 0.000 0.439 66 L N 0.020 121.285 121.223 0.069 0.000 2.046 66 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 66 L C 2.382 179.383 176.870 0.219 0.000 1.077 66 L CA 0.948 55.791 54.840 0.005 0.000 0.747 66 L CB -0.524 41.410 42.059 -0.209 0.000 0.896 66 L HN 0.225 nan 8.230 nan 0.000 0.432 67 F N 1.499 121.531 119.950 0.136 0.000 2.102 67 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 67 F C 2.437 178.414 175.800 0.295 0.000 1.105 67 F CA 1.433 59.588 58.000 0.259 0.000 1.239 67 F CB -0.641 38.505 39.000 0.244 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.592 119.451 118.700 0.265 0.000 2.104 68 N HA -0.208 4.531 4.740 -0.001 0.000 0.190 68 N C 1.856 177.448 175.510 0.137 0.000 1.024 68 N CA 1.644 54.802 53.050 0.180 0.000 0.853 68 N CB -0.553 37.999 38.487 0.108 0.000 1.008 68 N HN 0.521 nan 8.380 nan 0.000 0.424 69 Q N 0.102 119.980 119.800 0.131 0.000 2.124 69 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 69 Q C 0.957 177.027 176.000 0.116 0.000 0.977 69 Q CA 1.104 56.967 55.803 0.099 0.000 0.850 69 Q CB 0.014 28.796 28.738 0.073 0.000 0.901 69 Q HN 0.367 nan 8.270 nan 0.000 0.429 70 D N -0.173 120.343 120.400 0.194 0.000 2.183 70 D HA -0.085 4.555 4.640 -0.001 0.000 0.203 70 D C 1.952 178.381 176.300 0.214 0.000 0.969 70 D CA 0.701 54.826 54.000 0.208 0.000 0.842 70 D CB -0.013 40.964 40.800 0.295 0.000 0.957 70 D HN 0.040 nan 8.370 nan 0.000 0.484 71 V N 1.084 121.082 119.914 0.141 0.000 2.358 71 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 71 V C 2.125 178.201 176.094 -0.030 0.000 1.047 71 V CA 1.700 63.968 62.300 -0.053 0.000 1.035 71 V CB -0.411 31.050 31.823 -0.603 0.000 0.658 71 V HN 0.072 nan 8.190 nan 0.000 0.452 72 D N 0.481 120.886 120.400 0.008 0.000 2.104 72 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 72 D C 2.131 178.430 176.300 -0.001 0.000 0.994 72 D CA 1.687 55.695 54.000 0.012 0.000 0.830 72 D CB -0.175 40.647 40.800 0.037 0.000 0.959 72 D HN 0.355 nan 8.370 nan 0.000 0.452 73 A N 0.381 123.209 122.820 0.013 0.000 1.933 73 A HA 0.025 4.345 4.320 -0.001 0.000 0.218 73 A C 2.354 179.925 177.584 -0.023 0.000 1.175 73 A CA 2.247 54.280 52.037 -0.006 0.000 0.628 73 A CB -1.027 17.974 19.000 0.001 0.000 0.814 73 A HN 0.326 nan 8.150 nan 0.000 0.444 74 A N -0.439 122.382 122.820 0.001 0.000 1.858 74 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 74 A C 2.240 179.791 177.584 -0.056 0.000 1.190 74 A CA 1.902 53.938 52.037 -0.002 0.000 0.617 74 A CB -1.105 17.952 19.000 0.094 0.000 0.827 74 A HN 0.419 nan 8.150 nan 0.000 0.443 75 V N 0.100 119.973 119.914 -0.068 0.000 2.287 75 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 75 V C 2.670 178.665 176.094 -0.165 0.000 1.053 75 V CA 2.436 64.656 62.300 -0.134 0.000 1.027 75 V CB -0.872 30.894 31.823 -0.094 0.000 0.646 75 V HN 0.535 nan 8.190 nan 0.000 0.447 76 R N 0.010 120.450 120.500 -0.100 0.000 2.092 76 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 76 R C 2.479 178.723 176.300 -0.093 0.000 1.119 76 R CA 1.286 57.333 56.100 -0.089 0.000 0.970 76 R CB -0.786 29.482 30.300 -0.053 0.000 0.864 76 R HN 0.606 nan 8.270 nan 0.000 0.440 77 G N 1.342 110.090 108.800 -0.087 0.000 2.421 77 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 77 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 77 G C 1.433 176.270 174.900 -0.105 0.000 1.171 77 G CA 0.641 45.691 45.100 -0.082 0.000 0.775 77 G HN 0.146 nan 8.290 nan 0.000 0.543 78 I N 0.507 120.989 120.570 -0.148 0.000 2.127 78 I HA -0.170 4.000 4.170 -0.001 0.000 0.241 78 I C 2.638 178.641 176.117 -0.190 0.000 1.075 78 I CA 0.930 62.117 61.300 -0.187 0.000 1.334 78 I CB -0.201 37.606 38.000 -0.322 0.000 1.040 78 I HN 0.109 nan 8.210 nan 0.000 0.405 79 L N -0.224 120.861 121.223 -0.231 0.000 2.275 79 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 79 L C 2.454 179.270 176.870 -0.090 0.000 1.119 79 L CA 0.985 55.723 54.840 -0.170 0.000 0.790 79 L CB -0.510 41.448 42.059 -0.168 0.000 0.919 79 L HN 0.172 nan 8.230 nan 0.000 0.443 80 R N -0.385 120.067 120.500 -0.081 0.000 2.280 80 R HA 0.056 4.396 4.340 -0.001 0.000 0.195 80 R C 0.628 176.903 176.300 -0.043 0.000 0.935 80 R CA -0.100 55.968 56.100 -0.053 0.000 1.033 80 R CB 0.150 30.420 30.300 -0.051 0.000 0.964 80 R HN 0.251 nan 8.270 nan 0.000 0.489 81 N N 0.330 119.000 118.700 -0.049 0.000 2.434 81 N HA 0.075 4.814 4.740 -0.001 0.000 0.272 81 N C 0.355 175.852 175.510 -0.022 0.000 1.040 81 N CA 0.105 53.134 53.050 -0.036 0.000 0.956 81 N CB 1.813 40.274 38.487 -0.044 0.000 1.108 81 N HN 0.014 nan 8.380 nan 0.000 0.481 82 A N 4.268 127.080 122.820 -0.014 0.000 2.019 82 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 82 A C 1.857 179.442 177.584 0.002 0.000 1.164 82 A CA 1.440 53.475 52.037 -0.004 0.000 0.644 82 A CB 0.017 19.016 19.000 -0.003 0.000 0.805 82 A HN 0.723 nan 8.150 nan 0.000 0.449 83 K N -0.780 119.621 120.400 0.002 0.000 2.284 83 K HA 0.309 4.629 4.320 -0.001 0.000 0.198 83 K C 1.635 178.245 176.600 0.017 0.000 1.048 83 K CA 0.381 56.674 56.287 0.011 0.000 0.987 83 K CB -0.050 32.457 32.500 0.012 0.000 0.800 83 K HN 0.427 nan 8.250 nan 0.000 0.486 84 L N 0.479 121.706 121.223 0.006 0.000 2.127 84 L HA -0.005 4.335 4.340 -0.001 0.000 0.203 84 L C 2.340 179.238 176.870 0.046 0.000 1.080 84 L CA 0.853 55.703 54.840 0.015 0.000 0.768 84 L CB -0.282 41.764 42.059 -0.021 0.000 0.924 84 L HN 0.105 nan 8.230 nan 0.000 0.444 85 K N 0.882 121.294 120.400 0.021 0.000 2.034 85 K HA -0.190 4.130 4.320 -0.001 0.000 0.214 85 K C -0.644 176.014 176.600 0.097 0.000 1.051 85 K CA 1.972 58.283 56.287 0.040 0.000 0.931 85 K CB -0.856 31.645 32.500 0.002 0.000 0.715 85 K HN 0.159 nan 8.250 nan 0.000 0.446 86 P HA -0.097 nan 4.420 nan 0.000 0.219 86 P C 1.371 178.720 177.300 0.081 0.000 1.150 86 P CA 0.872 64.011 63.100 0.066 0.000 0.814 86 P CB 0.044 31.768 31.700 0.040 0.000 0.787 87 V N -1.076 118.893 119.914 0.092 0.000 2.307 87 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 87 V C 2.445 178.611 176.094 0.121 0.000 1.045 87 V CA 1.609 63.966 62.300 0.095 0.000 1.024 87 V CB -1.449 30.427 31.823 0.089 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.488 121.798 120.300 0.017 0.000 2.128 88 Y HA -0.293 4.256 4.550 -0.002 0.000 0.284 88 Y C 2.414 178.325 175.900 0.019 0.000 1.154 88 Y CA 2.188 60.296 58.100 0.014 0.000 1.149 88 Y CB -0.257 38.204 38.460 0.001 0.000 0.976 88 Y HN 0.327 nan 8.280 nan 0.000 0.505 89 D N -0.868 119.645 120.400 0.189 0.000 2.178 89 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 89 D C 2.362 178.677 176.300 0.024 0.000 0.980 89 D CA 1.616 55.677 54.000 0.100 0.000 0.842 89 D CB -0.502 40.359 40.800 0.102 0.000 0.948 89 D HN 0.480 nan 8.370 nan 0.000 0.472 90 S N -0.507 115.212 115.700 0.031 0.000 2.522 90 S HA 0.005 4.474 4.470 -0.001 0.000 0.227 90 S C 1.027 175.642 174.600 0.025 0.000 0.986 90 S CA -0.073 58.143 58.200 0.028 0.000 0.929 90 S CB -0.177 63.046 63.200 0.038 0.000 0.769 90 S HN 0.096 nan 8.310 nan 0.000 0.529 91 L N 2.665 123.867 121.223 -0.036 0.000 2.416 91 L HA 0.390 4.730 4.340 -0.001 0.000 0.262 91 L C 0.619 177.422 176.870 -0.111 0.000 1.093 91 L CA -0.974 53.839 54.840 -0.046 0.000 0.801 91 L CB 0.511 42.493 42.059 -0.129 0.000 1.191 91 L HN 0.383 nan 8.230 nan 0.000 0.459 92 D N 0.768 121.103 120.400 -0.108 0.000 2.398 92 D HA 0.096 4.736 4.640 -0.001 0.000 0.247 92 D C 0.698 176.884 176.300 -0.190 0.000 1.227 92 D CA -0.216 53.705 54.000 -0.132 0.000 0.980 92 D CB 1.397 42.117 40.800 -0.133 0.000 1.106 92 D HN 0.557 nan 8.370 nan 0.000 0.493 93 A N 0.381 123.110 122.820 -0.153 0.000 1.969 93 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 93 A C 2.333 179.805 177.584 -0.186 0.000 1.169 93 A CA 1.133 53.090 52.037 -0.135 0.000 0.635 93 A CB -0.747 18.229 19.000 -0.041 0.000 0.810 93 A HN 0.417 nan 8.150 nan 0.000 0.445 94 V N -0.013 119.718 119.914 -0.305 0.000 2.270 94 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 94 V C 2.579 178.374 176.094 -0.499 0.000 1.043 94 V CA 2.126 64.073 62.300 -0.588 0.000 1.014 94 V CB -0.808 30.530 31.823 -0.808 0.000 0.645 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.154 120.104 120.500 -0.403 0.000 2.117 95 R HA -0.190 4.150 4.340 -0.001 0.000 0.243 95 R C 2.485 178.654 176.300 -0.219 0.000 1.143 95 R CA 1.641 57.552 56.100 -0.314 0.000 0.968 95 R CB -0.417 29.678 30.300 -0.341 0.000 0.863 95 R HN 0.494 nan 8.270 nan 0.000 0.444 96 R N 0.226 120.571 120.500 -0.257 0.000 2.105 96 R HA -0.103 4.236 4.340 -0.001 0.000 0.239 96 R C 2.368 178.635 176.300 -0.055 0.000 1.135 96 R CA 1.366 57.305 56.100 -0.267 0.000 0.967 96 R CB -0.393 29.605 30.300 -0.504 0.000 0.861 96 R HN 0.230 nan 8.270 nan 0.000 0.442 97 A N 1.308 124.087 122.820 -0.068 0.000 1.933 97 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 97 A C 2.382 179.975 177.584 0.014 0.000 1.175 97 A CA 1.709 53.761 52.037 0.025 0.000 0.628 97 A CB -0.607 18.470 19.000 0.129 0.000 0.814 97 A HN 0.406 nan 8.150 nan 0.000 0.444 98 A N -0.657 122.135 122.820 -0.046 0.000 1.902 98 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 98 A C 2.125 179.731 177.584 0.036 0.000 1.181 98 A CA 1.743 53.785 52.037 0.010 0.000 0.623 98 A CB -0.591 18.395 19.000 -0.025 0.000 0.818 98 A HN 0.596 nan 8.150 nan 0.000 0.443 99 L N -0.061 121.178 121.223 0.026 0.000 2.093 99 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 99 L C 2.219 179.117 176.870 0.048 0.000 1.085 99 L CA 1.523 56.384 54.840 0.035 0.000 0.755 99 L CB -0.372 41.746 42.059 0.097 0.000 0.904 99 L HN 0.442 nan 8.230 nan 0.000 0.435 100 I N -0.468 120.157 120.570 0.091 0.000 2.286 100 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 100 I C 2.318 178.476 176.117 0.068 0.000 1.115 100 I CA 1.222 62.567 61.300 0.074 0.000 1.392 100 I CB -0.560 37.479 38.000 0.064 0.000 1.065 100 I HN 0.435 nan 8.210 nan 0.000 0.418 101 N N 1.431 120.165 118.700 0.057 0.000 2.084 101 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 101 N C 1.962 177.545 175.510 0.121 0.000 1.030 101 N CA 1.692 54.793 53.050 0.085 0.000 0.849 101 N CB -0.082 38.471 38.487 0.109 0.000 1.012 101 N HN 0.268 nan 8.380 nan 0.000 0.423 102 M N -0.023 119.585 119.600 0.015 0.000 2.065 102 M HA -0.154 4.325 4.480 -0.001 0.000 0.259 102 M C 2.251 178.465 176.300 -0.145 0.000 1.069 102 M CA 1.249 56.446 55.300 -0.173 0.000 1.110 102 M CB -0.236 32.144 32.600 -0.367 0.000 1.328 102 M HN -0.061 nan 8.290 nan 0.000 0.405 103 V N -0.084 119.780 119.914 -0.083 0.000 2.287 103 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 103 V C 2.126 178.229 176.094 0.016 0.000 1.053 103 V CA 2.063 64.323 62.300 -0.067 0.000 1.027 103 V CB -0.822 30.968 31.823 -0.055 0.000 0.646 103 V HN 0.414 nan 8.190 nan 0.000 0.447 104 F N 0.520 120.439 119.950 -0.051 0.000 2.161 104 F HA -0.262 4.264 4.527 -0.001 0.000 0.300 104 F C 2.526 178.332 175.800 0.011 0.000 1.089 104 F CA 2.438 60.436 58.000 -0.004 0.000 1.282 104 F CB -0.167 38.854 39.000 0.035 0.000 1.010 104 F HN 0.148 nan 8.300 nan 0.000 0.485 105 Q N -0.130 119.832 119.800 0.270 0.000 2.123 105 Q HA -0.103 4.237 4.340 -0.001 0.000 0.196 105 Q C 1.898 177.918 176.000 0.033 0.000 0.958 105 Q CA 1.557 57.480 55.803 0.201 0.000 0.841 105 Q CB 0.004 28.892 28.738 0.250 0.000 0.915 105 Q HN 0.628 nan 8.270 nan 0.000 0.455 106 M N -2.351 117.210 119.600 -0.064 0.000 2.347 106 M HA 0.400 4.880 4.480 -0.001 0.000 0.302 106 M C 0.271 176.502 176.300 -0.115 0.000 1.051 106 M CA 0.448 55.688 55.300 -0.100 0.000 0.988 106 M CB 1.336 33.841 32.600 -0.159 0.000 1.475 106 M HN 0.078 nan 8.290 nan 0.000 0.530 107 G N 2.182 110.910 108.800 -0.121 0.000 2.728 107 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.686 107 G C -0.037 174.789 174.900 -0.122 0.000 1.337 107 G CA 0.119 45.150 45.100 -0.115 0.000 0.861 107 G HN 0.640 nan 8.290 nan 0.000 0.597 108 E N -0.022 120.117 120.200 -0.102 0.000 2.058 108 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 108 E C 2.480 179.032 176.600 -0.081 0.000 0.997 108 E CA 2.159 58.503 56.400 -0.093 0.000 0.801 108 E CB -0.225 29.430 29.700 -0.075 0.000 0.746 108 E HN 0.645 nan 8.360 nan 0.000 0.450 109 T N 0.078 114.595 114.554 -0.063 0.000 2.746 109 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 109 T C 1.667 176.351 174.700 -0.028 0.000 1.039 109 T CA 1.200 63.277 62.100 -0.037 0.000 1.142 109 T CB -0.722 68.129 68.868 -0.028 0.000 0.866 109 T HN 0.440 nan 8.240 nan 0.000 0.444 110 G N 1.381 110.150 108.800 -0.050 0.000 2.545 110 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 110 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 110 G C 1.704 176.541 174.900 -0.106 0.000 1.218 110 G CA 1.194 46.271 45.100 -0.037 0.000 0.787 110 G HN 0.437 nan 8.290 nan 0.000 0.571 111 V N 1.729 121.464 119.914 -0.299 0.000 2.343 111 V HA -0.134 3.985 4.120 -0.001 0.000 0.247 111 V C 3.330 179.314 176.094 -0.184 0.000 1.051 111 V CA 1.989 63.999 62.300 -0.483 0.000 1.036 111 V CB -0.986 30.579 31.823 -0.429 0.000 0.654 111 V HN 0.502 nan 8.190 nan 0.000 0.451 112 A N 0.581 123.355 122.820 -0.077 0.000 2.070 112 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 112 A C 2.333 179.954 177.584 0.060 0.000 1.159 112 A CA 1.687 53.719 52.037 -0.008 0.000 0.656 112 A CB -0.953 18.040 19.000 -0.012 0.000 0.800 112 A HN 0.554 nan 8.150 nan 0.000 0.453 113 G N -1.255 107.612 108.800 0.112 0.000 2.448 113 G HA2 0.002 3.962 3.960 -0.001 0.000 0.218 113 G HA3 0.002 3.962 3.960 -0.001 0.000 0.218 113 G C 0.467 175.523 174.900 0.260 0.000 1.135 113 G CA 0.132 45.339 45.100 0.178 0.000 0.784 113 G HN 0.370 nan 8.290 nan 0.000 0.543 114 F N 2.963 122.905 119.950 -0.014 0.000 2.626 114 F HA 0.193 4.719 4.527 -0.002 0.000 0.374 114 F C 2.022 177.824 175.800 0.003 0.000 1.184 114 F CA -0.636 57.362 58.000 -0.003 0.000 1.339 114 F CB -1.188 37.804 39.000 -0.013 0.000 1.730 114 F HN -0.054 nan 8.300 nan 0.000 0.650 115 T N -0.692 113.944 114.554 0.137 0.000 2.624 115 T HA -0.283 4.067 4.350 -0.001 0.000 0.268 115 T C 1.987 176.725 174.700 0.064 0.000 1.041 115 T CA 1.902 64.050 62.100 0.080 0.000 1.159 115 T CB -0.085 68.810 68.868 0.046 0.000 0.863 115 T HN 0.372 nan 8.240 nan 0.000 0.434 116 N N 1.269 119.997 118.700 0.047 0.000 2.142 116 N HA -0.037 4.703 4.740 -0.001 0.000 0.186 116 N C 2.213 177.754 175.510 0.052 0.000 1.023 116 N CA 1.313 54.382 53.050 0.032 0.000 0.852 116 N CB -0.494 37.997 38.487 0.006 0.000 0.998 116 N HN 0.390 nan 8.380 nan 0.000 0.424 117 S N 1.789 117.546 115.700 0.094 0.000 2.368 117 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 117 S C 2.236 176.901 174.600 0.110 0.000 1.029 117 S CA 0.584 58.857 58.200 0.123 0.000 0.988 117 S CB -0.423 62.902 63.200 0.208 0.000 0.838 117 S HN 0.225 nan 8.310 nan 0.000 0.462 118 L N 1.228 122.518 121.223 0.111 0.000 2.127 118 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 118 L C 2.796 179.696 176.870 0.050 0.000 1.089 118 L CA 1.340 56.229 54.840 0.082 0.000 0.757 118 L CB -0.488 41.614 42.059 0.072 0.000 0.899 118 L HN 0.275 nan 8.230 nan 0.000 0.434 119 R N 0.456 120.977 120.500 0.036 0.000 2.090 119 R HA -0.093 4.247 4.340 -0.001 0.000 0.228 119 R C 2.293 178.582 176.300 -0.017 0.000 1.110 119 R CA 1.141 57.245 56.100 0.008 0.000 0.973 119 R CB -0.075 30.228 30.300 0.006 0.000 0.869 119 R HN 0.298 nan 8.270 nan 0.000 0.440 120 M N 0.497 120.093 119.600 -0.008 0.000 2.175 120 M HA -0.108 4.372 4.480 -0.001 0.000 0.264 120 M C 2.198 178.449 176.300 -0.083 0.000 1.063 120 M CA 1.351 56.624 55.300 -0.045 0.000 1.119 120 M CB -0.167 32.425 32.600 -0.013 0.000 1.377 120 M HN 0.141 nan 8.290 nan 0.000 0.415 121 L N -0.114 121.115 121.223 0.009 0.000 2.012 121 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 121 L C 2.720 179.561 176.870 -0.048 0.000 1.073 121 L CA 1.536 56.413 54.840 0.062 0.000 0.748 121 L CB -0.703 41.452 42.059 0.160 0.000 0.891 121 L HN 0.409 nan 8.230 nan 0.000 0.431 122 Q N -0.241 119.541 119.800 -0.029 0.000 2.124 122 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 122 Q C 1.900 177.828 176.000 -0.121 0.000 0.977 122 Q CA 1.371 57.148 55.803 -0.044 0.000 0.850 122 Q CB 0.073 28.804 28.738 -0.012 0.000 0.901 122 Q HN 0.603 nan 8.270 nan 0.000 0.429 123 Q N 0.192 119.894 119.800 -0.163 0.000 2.415 123 Q HA 0.005 4.345 4.340 -0.001 0.000 0.206 123 Q C -0.437 175.345 176.000 -0.364 0.000 0.946 123 Q CA 0.150 55.833 55.803 -0.201 0.000 0.951 123 Q CB 0.228 28.872 28.738 -0.156 0.000 1.026 123 Q HN 0.200 nan 8.270 nan 0.000 0.510 124 K N 0.555 120.591 120.400 -0.607 0.000 3.035 124 K HA -0.213 4.106 4.320 -0.001 0.000 0.262 124 K C -0.608 175.196 176.600 -1.326 0.000 1.024 124 K CA 0.699 56.144 56.287 -1.403 0.000 0.748 124 K CB -1.625 30.188 32.500 -1.146 0.000 1.247 124 K HN 0.321 nan 8.250 nan 0.000 0.482 125 R N 0.545 120.619 120.500 -0.711 0.000 3.701 125 R HA 0.082 4.422 4.340 -0.001 0.000 0.210 125 R C 0.802 176.973 176.300 -0.215 0.000 1.598 125 R CA -0.278 55.585 56.100 -0.395 0.000 1.427 125 R CB -0.283 29.897 30.300 -0.200 0.000 1.339 125 R HN 0.306 nan 8.270 nan 0.000 0.720 126 W N 0.821 122.122 121.300 0.000 0.000 2.317 126 W HA -0.239 4.421 4.660 0.001 0.000 0.318 126 W C 1.273 177.796 176.519 0.008 0.000 1.227 126 W CA 0.710 58.057 57.345 0.003 0.000 1.269 126 W CB -0.191 29.267 29.460 -0.004 0.000 1.155 126 W HN 0.366 nan 8.180 nan 0.000 0.484 127 D N 0.186 120.717 120.400 0.217 0.000 2.117 127 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 127 D C 1.837 178.187 176.300 0.083 0.000 0.987 127 D CA 1.798 55.874 54.000 0.126 0.000 0.829 127 D CB -0.639 40.212 40.800 0.084 0.000 0.961 127 D HN 0.344 nan 8.370 nan 0.000 0.460 128 E N 0.747 120.980 120.200 0.055 0.000 2.072 128 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 128 E C 2.115 178.744 176.600 0.048 0.000 0.985 128 E CA 1.033 57.451 56.400 0.030 0.000 0.801 128 E CB -0.146 29.554 29.700 0.001 0.000 0.750 128 E HN 0.221 nan 8.360 nan 0.000 0.452 129 A N 1.743 124.610 122.820 0.079 0.000 1.933 129 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 129 A C 2.440 180.100 177.584 0.126 0.000 1.175 129 A CA 1.637 53.741 52.037 0.111 0.000 0.628 129 A CB -0.679 18.422 19.000 0.168 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.584 122.312 122.820 0.127 0.000 1.902 130 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 130 A C 2.233 179.839 177.584 0.037 0.000 1.181 130 A CA 1.787 53.886 52.037 0.103 0.000 0.623 130 A CB -0.905 18.152 19.000 0.095 0.000 0.818 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 V N 1.231 121.155 119.914 0.016 0.000 2.295 131 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 131 V C 2.541 178.612 176.094 -0.039 0.000 1.049 131 V CA 2.148 64.429 62.300 -0.030 0.000 1.024 131 V CB -0.897 30.915 31.823 -0.018 0.000 0.648 131 V HN 0.772 nan 8.190 nan 0.000 0.447 132 N N 0.197 118.898 118.700 0.003 0.000 2.188 132 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 132 N C 1.839 177.365 175.510 0.027 0.000 1.018 132 N CA 1.274 54.325 53.050 0.002 0.000 0.858 132 N CB -0.059 38.440 38.487 0.020 0.000 0.989 132 N HN 0.447 nan 8.380 nan 0.000 0.426 133 L N 0.636 121.922 121.223 0.105 0.000 2.201 133 L HA -0.046 4.293 4.340 -0.001 0.000 0.212 133 L C 2.421 179.406 176.870 0.191 0.000 1.105 133 L CA 0.878 55.873 54.840 0.258 0.000 0.775 133 L CB -0.305 41.997 42.059 0.403 0.000 0.913 133 L HN 0.163 nan 8.230 nan 0.000 0.440 134 A N -0.387 122.371 122.820 -0.103 0.000 2.119 134 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 134 A C 1.400 178.771 177.584 -0.355 0.000 1.153 134 A CA 0.680 52.362 52.037 -0.591 0.000 0.692 134 A CB -0.204 18.234 19.000 -0.936 0.000 0.799 134 A HN 0.249 nan 8.150 nan 0.000 0.458 135 K N 1.762 122.080 120.400 -0.137 0.000 2.751 135 K HA 0.207 4.527 4.320 -0.001 0.000 0.252 135 K C -0.562 176.023 176.600 -0.025 0.000 1.277 135 K CA 0.195 56.444 56.287 -0.065 0.000 1.226 135 K CB -0.191 32.269 32.500 -0.067 0.000 1.658 135 K HN 0.530 nan 8.250 nan 0.000 0.303 136 S N -1.469 114.273 115.700 0.070 0.000 2.607 136 S HA 0.307 4.776 4.470 -0.001 0.000 0.273 136 S C 0.563 175.288 174.600 0.208 0.000 1.148 136 S CA -1.187 57.076 58.200 0.106 0.000 0.833 136 S CB 2.018 65.339 63.200 0.202 0.000 1.130 136 S HN 0.401 nan 8.310 nan 0.000 0.470 137 R N -0.310 120.306 120.500 0.192 0.000 2.081 137 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 137 R C 1.919 178.387 176.300 0.280 0.000 1.131 137 R CA 1.972 58.191 56.100 0.198 0.000 0.960 137 R CB -0.510 29.891 30.300 0.168 0.000 0.856 137 R HN 0.795 nan 8.270 nan 0.000 0.436 138 W N 0.805 122.218 121.300 0.189 0.000 2.302 138 W HA -0.337 4.323 4.660 0.000 0.000 0.320 138 W C 1.885 178.517 176.519 0.189 0.000 1.241 138 W CA 2.094 59.566 57.345 0.210 0.000 1.264 138 W CB -1.075 28.576 29.460 0.318 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.455 121.726 120.300 -0.049 0.000 2.200 139 Y HA -0.202 4.347 4.550 -0.000 0.000 0.290 139 Y C 2.219 178.025 175.900 -0.158 0.000 1.137 139 Y CA 2.705 60.618 58.100 -0.312 0.000 1.163 139 Y CB -1.014 37.362 38.460 -0.139 0.000 0.988 139 Y HN 0.069 nan 8.280 nan 0.000 0.518 140 N N -0.737 117.992 118.700 0.047 0.000 2.188 140 N HA -0.170 4.569 4.740 -0.001 0.000 0.184 140 N C 1.702 177.164 175.510 -0.080 0.000 1.018 140 N CA 1.255 54.295 53.050 -0.017 0.000 0.858 140 N CB -0.033 38.506 38.487 0.087 0.000 0.989 140 N HN 0.351 nan 8.380 nan 0.000 0.426 141 Q N -0.394 119.386 119.800 -0.033 0.000 2.096 141 Q HA 0.021 4.361 4.340 -0.001 0.000 0.197 141 Q C 0.580 176.531 176.000 -0.083 0.000 0.964 141 Q CA 1.165 56.952 55.803 -0.025 0.000 0.838 141 Q CB -0.155 28.614 28.738 0.053 0.000 0.906 141 Q HN 0.420 nan 8.270 nan 0.000 0.444 142 T N -1.585 112.879 114.554 -0.151 0.000 3.466 142 T HA 0.287 4.637 4.350 -0.001 0.000 0.297 142 T C -2.272 172.214 174.700 -0.357 0.000 1.640 142 T CA -1.573 60.419 62.100 -0.180 0.000 1.631 142 T CB 1.288 70.110 68.868 -0.077 0.000 0.928 142 T HN -0.088 nan 8.240 nan 0.000 0.688 143 P HA -0.108 nan 4.420 nan 0.000 0.215 143 P C 1.235 178.263 177.300 -0.454 0.000 1.153 143 P CA 1.128 63.823 63.100 -0.675 0.000 0.853 143 P CB 0.217 31.534 31.700 -0.638 0.000 0.788 144 N N -0.127 118.408 118.700 -0.275 0.000 2.142 144 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 144 N C 2.030 177.443 175.510 -0.163 0.000 1.023 144 N CA 1.000 53.938 53.050 -0.186 0.000 0.852 144 N CB -0.746 37.661 38.487 -0.133 0.000 0.998 144 N HN 0.233 nan 8.380 nan 0.000 0.424 145 R N 0.967 121.381 120.500 -0.142 0.000 2.066 145 R HA 0.014 4.353 4.340 -0.001 0.000 0.232 145 R C 2.045 178.293 176.300 -0.086 0.000 1.131 145 R CA 1.396 57.461 56.100 -0.058 0.000 0.955 145 R CB -0.280 30.038 30.300 0.031 0.000 0.851 145 R HN 0.125 nan 8.270 nan 0.000 0.432 146 A N 1.599 124.223 122.820 -0.327 0.000 1.883 146 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 146 A C 2.063 179.524 177.584 -0.205 0.000 1.186 146 A CA 1.869 53.531 52.037 -0.625 0.000 0.624 146 A CB -0.481 17.774 19.000 -1.241 0.000 0.822 146 A HN 0.414 nan 8.150 nan 0.000 0.444 147 K N -0.743 119.587 120.400 -0.117 0.000 2.103 147 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 147 K C 2.327 178.931 176.600 0.006 0.000 1.048 147 K CA 1.554 57.851 56.287 0.017 0.000 0.930 147 K CB -0.204 32.290 32.500 -0.010 0.000 0.716 147 K HN 0.427 nan 8.250 nan 0.000 0.444 148 R N 0.354 120.827 120.500 -0.044 0.000 2.066 148 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 148 R C 2.341 178.727 176.300 0.143 0.000 1.131 148 R CA 1.252 57.307 56.100 -0.075 0.000 0.955 148 R CB -0.440 29.654 30.300 -0.342 0.000 0.851 148 R HN 0.017 nan 8.270 nan 0.000 0.432 149 V N 1.422 121.481 119.914 0.242 0.000 2.343 149 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 149 V C 2.248 178.509 176.094 0.277 0.000 1.051 149 V CA 1.672 64.181 62.300 0.349 0.000 1.036 149 V CB -0.376 31.750 31.823 0.504 0.000 0.654 149 V HN 0.250 nan 8.190 nan 0.000 0.451 150 I N -0.142 120.580 120.570 0.252 0.000 2.394 150 I HA -0.211 3.958 4.170 -0.001 0.000 0.251 150 I C 2.502 178.690 176.117 0.119 0.000 1.136 150 I CA 1.630 63.055 61.300 0.208 0.000 1.425 150 I CB -0.513 37.596 38.000 0.182 0.000 1.079 150 I HN 0.282 nan 8.210 nan 0.000 0.425 151 T N -0.171 114.438 114.554 0.092 0.000 2.777 151 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 151 T C 1.920 176.630 174.700 0.016 0.000 1.040 151 T CA 1.927 64.055 62.100 0.048 0.000 1.141 151 T CB -0.244 68.645 68.868 0.036 0.000 0.868 151 T HN 0.362 nan 8.240 nan 0.000 0.444 152 T N 1.972 116.557 114.554 0.051 0.000 2.788 152 T HA 0.045 4.395 4.350 -0.001 0.000 0.268 152 T C 1.914 176.521 174.700 -0.155 0.000 1.044 152 T CA 0.764 62.838 62.100 -0.043 0.000 1.139 152 T CB -0.289 68.605 68.868 0.042 0.000 0.867 152 T HN 0.289 nan 8.240 nan 0.000 0.454 153 I N 0.228 120.758 120.570 -0.066 0.000 2.252 153 I HA -0.116 4.054 4.170 -0.001 0.000 0.245 153 I C 2.874 178.878 176.117 -0.190 0.000 1.102 153 I CA 1.055 62.293 61.300 -0.103 0.000 1.385 153 I CB -0.138 37.892 38.000 0.049 0.000 1.064 153 I HN 0.126 nan 8.210 nan 0.000 0.414 154 R N 0.141 120.594 120.500 -0.079 0.000 2.057 154 R HA -0.175 4.165 4.340 -0.001 0.000 0.229 154 R C 2.428 178.602 176.300 -0.209 0.000 1.136 154 R CA 2.219 58.298 56.100 -0.035 0.000 0.952 154 R CB -0.376 29.951 30.300 0.046 0.000 0.848 154 R HN 0.417 nan 8.270 nan 0.000 0.430 155 T N -3.077 111.364 114.554 -0.189 0.000 2.896 155 T HA 0.064 4.413 4.350 -0.001 0.000 0.263 155 T C 1.410 175.917 174.700 -0.322 0.000 1.050 155 T CA 1.165 63.144 62.100 -0.202 0.000 1.140 155 T CB -0.051 68.754 68.868 -0.106 0.000 0.877 155 T HN 0.501 nan 8.240 nan 0.000 0.457 156 G N 1.418 109.976 108.800 -0.404 0.000 2.153 156 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.252 156 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.252 156 G C 0.298 174.970 174.900 -0.379 0.000 0.994 156 G CA 1.005 45.833 45.100 -0.454 0.000 0.698 156 G HN 1.288 nan 8.290 nan 0.000 0.521 157 T N -4.372 110.002 114.554 -0.299 0.000 2.910 157 T HA 0.600 4.950 4.350 -0.001 0.000 0.287 157 T C 0.324 174.911 174.700 -0.189 0.000 1.050 157 T CA -0.499 61.465 62.100 -0.226 0.000 1.011 157 T CB 1.436 70.262 68.868 -0.071 0.000 1.195 157 T HN 0.325 nan 8.240 nan 0.000 0.540 158 W N 0.423 121.739 121.300 0.027 0.000 3.194 158 W HA 0.268 4.928 4.660 0.000 0.000 0.408 158 W C 0.830 177.425 176.519 0.127 0.000 1.072 158 W CA -0.629 56.767 57.345 0.085 0.000 1.953 158 W CB 0.085 29.575 29.460 0.048 0.000 1.091 158 W HN 0.734 nan 8.180 nan 0.000 0.699 159 D N 1.180 121.730 120.400 0.250 0.000 2.127 159 D HA -0.270 4.369 4.640 -0.001 0.000 0.190 159 D C 2.280 178.671 176.300 0.151 0.000 1.000 159 D CA 2.121 56.220 54.000 0.166 0.000 0.839 159 D CB -0.916 39.935 40.800 0.085 0.000 0.955 159 D HN 0.160 nan 8.370 nan 0.000 0.446 160 A N -0.244 122.650 122.820 0.123 0.000 2.093 160 A HA -0.227 4.093 4.320 -0.001 0.000 0.222 160 A C 1.482 178.979 177.584 -0.145 0.000 1.162 160 A CA 1.345 53.363 52.037 -0.031 0.000 0.655 160 A CB -0.858 18.087 19.000 -0.092 0.000 0.805 160 A HN 0.361 nan 8.150 nan 0.000 0.461 161 Y N -0.910 119.469 120.300 0.132 0.000 2.507 161 Y HA 0.284 4.833 4.550 -0.001 0.000 0.254 161 Y C 0.921 176.854 175.900 0.057 0.000 1.171 161 Y CA -0.023 58.136 58.100 0.100 0.000 1.238 161 Y CB 0.328 38.867 38.460 0.132 0.000 1.148 161 Y HN 0.166 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.500 120.400 0.167 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.565 32.500 0.108 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543