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 1lyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI 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 0.000 175.794 176.300 -0.843 0.000 1.140 1 M CA 0.000 54.723 55.300 -0.962 0.000 0.988 1 M CB 0.000 31.516 32.600 -1.806 0.000 1.302 2 N N 1.785 120.123 118.700 -0.602 0.000 2.774 2 N HA 0.523 5.263 4.740 0.000 0.000 0.264 2 N C -0.063 175.303 175.510 -0.239 0.000 1.415 2 N CA -0.928 51.971 53.050 -0.252 0.000 0.815 2 N CB 0.548 39.007 38.487 -0.047 0.000 1.514 2 N HN 0.578 nan 8.380 nan 0.000 0.523 3 I N -0.320 120.173 120.570 -0.129 0.000 2.264 3 I HA -0.047 4.123 4.170 0.000 0.000 0.248 3 I C 1.080 176.969 176.117 -0.380 0.000 1.111 3 I CA 1.434 62.581 61.300 -0.256 0.000 1.382 3 I CB -0.483 37.308 38.000 -0.349 0.000 1.060 3 I HN 0.627 nan 8.210 nan 0.000 0.418 4 F N 0.818 120.666 119.950 -0.170 0.000 2.113 4 F HA -0.157 4.370 4.527 0.000 0.000 0.297 4 F C 2.508 178.327 175.800 0.032 0.000 1.103 4 F CA 1.741 59.666 58.000 -0.124 0.000 1.248 4 F CB -0.711 38.203 39.000 -0.142 0.000 0.999 4 F HN 0.088 nan 8.300 nan 0.000 0.475 5 E N -0.104 120.146 120.200 0.084 0.000 2.110 5 E HA -0.254 4.096 4.350 0.000 0.000 0.193 5 E C 2.196 178.750 176.600 -0.077 0.000 0.988 5 E CA 1.270 57.661 56.400 -0.015 0.000 0.804 5 E CB -0.240 29.381 29.700 -0.132 0.000 0.745 5 E HN 0.417 nan 8.360 nan 0.000 0.458 6 M N 0.637 120.115 119.600 -0.204 0.000 2.059 6 M HA -0.187 4.293 4.480 0.000 0.000 0.259 6 M C 2.136 178.381 176.300 -0.092 0.000 1.072 6 M CA 1.548 56.677 55.300 -0.285 0.000 1.117 6 M CB -0.040 32.340 32.600 -0.365 0.000 1.320 6 M HN 0.123 nan 8.290 nan 0.000 0.408 7 L N -0.087 121.095 121.223 -0.068 0.000 2.083 7 L HA -0.225 4.115 4.340 0.000 0.000 0.209 7 L C 2.637 179.520 176.870 0.022 0.000 1.083 7 L CA 1.331 56.148 54.840 -0.039 0.000 0.752 7 L CB -0.697 41.230 42.059 -0.220 0.000 0.899 7 L HN 0.380 nan 8.230 nan 0.000 0.433 8 R N 0.948 121.509 120.500 0.101 0.000 2.103 8 R HA -0.202 4.138 4.340 0.000 0.000 0.242 8 R C 2.018 178.319 176.300 0.002 0.000 1.142 8 R CA 1.860 57.955 56.100 -0.010 0.000 0.960 8 R CB -0.553 29.797 30.300 0.083 0.000 0.858 8 R HN 0.294 nan 8.270 nan 0.000 0.439 9 I N 0.428 121.033 120.570 0.059 0.000 2.202 9 I HA -0.227 3.943 4.170 0.000 0.000 0.242 9 I C 1.557 177.739 176.117 0.108 0.000 1.091 9 I CA 1.555 62.915 61.300 0.100 0.000 1.368 9 I CB -0.354 37.762 38.000 0.194 0.000 1.058 9 I HN 0.220 nan 8.210 nan 0.000 0.410 10 D N 0.504 120.994 120.400 0.150 0.000 2.178 10 D HA -0.139 4.501 4.640 0.000 0.000 0.202 10 D C 2.004 178.368 176.300 0.107 0.000 0.974 10 D CA 1.094 55.185 54.000 0.151 0.000 0.841 10 D CB -0.097 40.828 40.800 0.208 0.000 0.953 10 D HN 0.360 nan 8.370 nan 0.000 0.478 11 E N 0.043 120.287 120.200 0.073 0.000 2.364 11 E HA 0.213 4.563 4.350 0.000 0.000 0.196 11 E C 1.347 177.957 176.600 0.016 0.000 0.990 11 E CA 0.383 56.830 56.400 0.078 0.000 0.886 11 E CB 0.674 30.434 29.700 0.100 0.000 0.866 11 E HN 0.188 nan 8.360 nan 0.000 0.493 12 G N 1.660 110.441 108.800 -0.031 0.000 2.804 12 G HA2 -0.237 3.723 3.960 0.000 0.000 0.230 12 G HA3 -0.237 3.723 3.960 0.000 0.000 0.230 12 G C -0.808 174.037 174.900 -0.091 0.000 1.386 12 G CA -0.039 45.022 45.100 -0.065 0.000 0.875 12 G HN 0.201 nan 8.290 nan 0.000 0.557 13 L N -0.022 121.143 121.223 -0.097 0.000 2.408 13 L HA 0.926 5.266 4.340 0.000 0.000 0.268 13 L C -0.220 176.599 176.870 -0.085 0.000 0.986 13 L CA -0.828 53.966 54.840 -0.077 0.000 0.820 13 L CB 1.826 43.845 42.059 -0.067 0.000 1.303 13 L HN 0.807 nan 8.230 nan 0.000 0.411 14 R N 5.834 126.318 120.500 -0.027 0.000 2.533 14 R HA 0.407 4.748 4.340 0.000 0.000 0.288 14 R C -0.267 176.098 176.300 0.108 0.000 1.039 14 R CA -0.574 55.517 56.100 -0.015 0.000 0.909 14 R CB 1.730 31.923 30.300 -0.179 0.000 1.195 14 R HN 0.784 nan 8.270 nan 0.000 0.438 15 L N 1.183 122.447 121.223 0.070 0.000 2.592 15 L HA 0.186 4.526 4.340 0.000 0.000 0.227 15 L C 0.228 177.155 176.870 0.094 0.000 1.127 15 L CA 0.808 55.693 54.840 0.075 0.000 0.884 15 L CB 0.015 42.098 42.059 0.040 0.000 1.065 15 L HN 0.293 nan 8.230 nan 0.000 0.457 16 K N 0.187 120.666 120.400 0.132 0.000 2.259 16 K HA 0.487 4.807 4.320 0.000 0.000 0.249 16 K C -0.364 176.368 176.600 0.221 0.000 0.942 16 K CA -0.779 55.591 56.287 0.138 0.000 0.816 16 K CB 2.579 35.144 32.500 0.109 0.000 1.155 16 K HN -0.116 nan 8.250 nan 0.000 0.428 17 I N 3.781 124.439 120.570 0.147 0.000 2.752 17 I HA -0.067 4.103 4.170 0.000 0.000 0.289 17 I C -0.194 176.066 176.117 0.238 0.000 1.197 17 I CA 0.416 61.795 61.300 0.131 0.000 1.432 17 I CB -0.271 37.754 38.000 0.043 0.000 1.359 17 I HN 0.554 nan 8.210 nan 0.000 0.571 18 Y N 4.420 124.819 120.300 0.166 0.000 2.669 18 Y HA 0.673 5.223 4.550 0.000 0.000 0.335 18 Y C -1.130 174.858 175.900 0.146 0.000 1.116 18 Y CA -1.632 56.553 58.100 0.143 0.000 1.081 18 Y CB 0.944 39.453 38.460 0.083 0.000 1.297 18 Y HN 0.253 nan 8.280 nan 0.000 0.484 19 K N 1.879 122.382 120.400 0.172 0.000 2.185 19 K HA 0.181 4.501 4.320 0.000 0.000 0.269 19 K C -0.726 175.925 176.600 0.084 0.000 0.987 19 K CA -0.834 55.437 56.287 -0.027 0.000 0.865 19 K CB 1.210 33.631 32.500 -0.132 0.000 1.090 19 K HN 0.687 nan 8.250 nan 0.000 0.450 20 D N 0.928 121.315 120.400 -0.022 0.000 2.278 20 D HA -0.089 4.551 4.640 0.000 0.000 0.234 20 D C 0.984 177.293 176.300 0.014 0.000 1.344 20 D CA 0.786 54.808 54.000 0.037 0.000 0.892 20 D CB 0.860 41.618 40.800 -0.071 0.000 1.204 20 D HN 0.454 nan 8.370 nan 0.000 0.489 21 T N 0.609 115.176 114.554 0.022 0.000 2.788 21 T HA -0.177 4.173 4.350 0.000 0.000 0.268 21 T C 1.517 176.153 174.700 -0.107 0.000 1.044 21 T CA 1.220 63.311 62.100 -0.015 0.000 1.139 21 T CB -0.058 68.821 68.868 0.019 0.000 0.867 21 T HN 0.378 nan 8.240 nan 0.000 0.454 22 E N -0.300 119.770 120.200 -0.216 0.000 2.476 22 E HA 0.263 4.613 4.350 0.000 0.000 0.191 22 E C 1.146 177.394 176.600 -0.587 0.000 1.064 22 E CA 0.072 56.213 56.400 -0.432 0.000 0.866 22 E CB -0.059 29.260 29.700 -0.635 0.000 0.952 22 E HN 0.492 nan 8.360 nan 0.000 0.492 23 G N 0.568 109.140 108.800 -0.381 0.000 2.160 23 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 23 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 23 G C -0.345 174.368 174.900 -0.311 0.000 1.022 23 G CA 0.001 44.923 45.100 -0.296 0.000 0.741 23 G HN 0.333 nan 8.290 nan 0.000 0.508 24 Y N -1.076 119.112 120.300 -0.187 0.000 2.387 24 Y HA 0.568 5.118 4.550 0.000 0.000 0.330 24 Y C 0.874 176.621 175.900 -0.255 0.000 1.133 24 Y CA -1.540 56.422 58.100 -0.230 0.000 1.152 24 Y CB 0.970 39.361 38.460 -0.115 0.000 1.215 24 Y HN 0.158 nan 8.280 nan 0.000 0.466 25 Y N 1.633 121.980 120.300 0.077 0.000 2.496 25 Y HA 0.191 4.742 4.550 0.000 0.000 0.334 25 Y C 0.390 176.209 175.900 -0.136 0.000 1.080 25 Y CA 0.209 58.273 58.100 -0.060 0.000 1.355 25 Y CB 0.453 38.893 38.460 -0.032 0.000 1.193 25 Y HN 0.513 nan 8.280 nan 0.000 0.523 26 T N 4.612 119.064 114.554 -0.170 0.000 2.883 26 T HA 0.684 5.034 4.350 0.000 0.000 0.296 26 T C -1.193 173.262 174.700 -0.408 0.000 1.117 26 T CA -0.746 61.158 62.100 -0.327 0.000 1.006 26 T CB 2.160 70.714 68.868 -0.524 0.000 1.191 26 T HN 0.525 nan 8.240 nan 0.000 0.508 27 I N -0.530 119.983 120.570 -0.094 0.000 3.102 27 I HA 0.584 4.754 4.170 0.000 0.000 0.310 27 I C 0.638 176.918 176.117 0.273 0.000 1.246 27 I CA 0.253 61.636 61.300 0.138 0.000 0.979 27 I CB 1.676 39.746 38.000 0.116 0.000 1.267 27 I HN 0.917 nan 8.210 nan 0.000 0.451 28 G N 4.188 113.155 108.800 0.277 0.000 2.556 28 G HA2 -0.284 3.676 3.960 0.000 0.000 0.283 28 G HA3 -0.284 3.676 3.960 0.000 0.000 0.283 28 G C -0.096 174.897 174.900 0.155 0.000 1.177 28 G CA 0.332 45.538 45.100 0.176 0.000 0.978 28 G HN 0.736 nan 8.290 nan 0.000 0.554 29 I N 2.652 123.257 120.570 0.059 0.000 2.243 29 I HA 0.471 4.641 4.170 0.000 0.000 0.289 29 I C 1.417 177.649 176.117 0.192 0.000 1.140 29 I CA 0.723 61.967 61.300 -0.095 0.000 1.289 29 I CB 0.162 37.676 38.000 -0.811 0.000 1.498 29 I HN 1.760 nan 8.210 nan 0.000 0.561 30 G N 3.036 112.013 108.800 0.296 0.000 2.273 30 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 30 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 30 G C 0.091 175.126 174.900 0.224 0.000 1.047 30 G CA 0.048 45.352 45.100 0.341 0.000 0.869 30 G HN 0.785 nan 8.290 nan 0.000 0.502 31 H N -0.297 118.857 119.070 0.140 0.000 2.872 31 H HA 0.512 5.068 4.556 0.000 0.000 0.273 31 H C 0.766 176.095 175.328 0.001 0.000 1.205 31 H CA -0.925 55.160 56.048 0.062 0.000 1.342 31 H CB 0.295 30.113 29.762 0.094 0.000 1.469 31 H HN 0.442 nan 8.280 nan 0.000 0.487 32 L N 5.221 126.217 121.223 -0.378 0.000 2.540 32 L HA 0.027 4.367 4.340 0.000 0.000 0.276 32 L C -0.241 176.474 176.870 -0.258 0.000 1.212 32 L CA 0.579 55.270 54.840 -0.248 0.000 0.893 32 L CB 0.194 42.131 42.059 -0.203 0.000 1.138 32 L HN 0.853 nan 8.230 nan 0.000 0.491 33 L N 3.055 124.240 121.223 -0.064 0.000 2.221 33 L HA 0.253 4.593 4.340 0.000 0.000 0.202 33 L C 0.884 177.743 176.870 -0.018 0.000 1.074 33 L CA 0.822 55.670 54.840 0.013 0.000 0.795 33 L CB -0.079 42.021 42.059 0.068 0.000 0.960 33 L HN 0.847 nan 8.230 nan 0.000 0.458 34 T N -1.765 112.778 114.554 -0.019 0.000 2.827 34 T HA 0.190 4.540 4.350 0.000 0.000 0.328 34 T C -0.496 174.125 174.700 -0.131 0.000 1.598 34 T CA -0.644 61.422 62.100 -0.056 0.000 1.043 34 T CB 1.469 70.343 68.868 0.011 0.000 1.447 34 T HN -0.009 nan 8.240 nan 0.000 0.491 35 K N 1.029 121.264 120.400 -0.275 0.000 2.393 35 K HA 0.192 4.512 4.320 0.000 0.000 0.193 35 K C 0.876 177.378 176.600 -0.163 0.000 1.026 35 K CA -0.099 55.867 56.287 -0.535 0.000 1.064 35 K CB 0.405 32.469 32.500 -0.728 0.000 0.833 35 K HN 0.440 nan 8.250 nan 0.000 0.521 36 S N 2.179 117.857 115.700 -0.036 0.000 2.549 36 S HA 0.097 4.567 4.470 0.000 0.000 0.283 36 S C -1.911 172.788 174.600 0.165 0.000 1.320 36 S CA -1.320 56.911 58.200 0.051 0.000 1.058 36 S CB 0.798 64.025 63.200 0.044 0.000 0.882 36 S HN -0.067 nan 8.310 nan 0.000 0.498 37 P HA 0.067 nan 4.420 nan 0.000 0.242 37 P C -0.382 177.112 177.300 0.323 0.000 1.197 37 P CA 0.229 63.447 63.100 0.196 0.000 0.765 37 P CB -0.103 31.661 31.700 0.107 0.000 0.936 38 S N 0.221 116.069 115.700 0.247 0.000 2.457 38 S HA 0.213 4.683 4.470 0.000 0.000 0.289 38 S C 0.951 175.514 174.600 -0.061 0.000 1.163 38 S CA -0.789 57.486 58.200 0.124 0.000 1.078 38 S CB 0.992 64.218 63.200 0.042 0.000 0.987 38 S HN -0.103 nan 8.310 nan 0.000 0.482 39 L N 2.633 123.730 121.223 -0.209 0.000 2.191 39 L HA -0.116 4.224 4.340 0.000 0.000 0.212 39 L C 1.823 178.498 176.870 -0.325 0.000 1.103 39 L CA 1.591 56.091 54.840 -0.567 0.000 0.769 39 L CB -0.977 40.890 42.059 -0.321 0.000 0.908 39 L HN 0.846 nan 8.230 nan 0.000 0.438 40 N N -0.267 118.336 118.700 -0.160 0.000 2.142 40 N HA -0.135 4.605 4.740 0.000 0.000 0.186 40 N C 1.784 177.242 175.510 -0.087 0.000 1.023 40 N CA 1.263 54.254 53.050 -0.098 0.000 0.852 40 N CB 0.278 38.734 38.487 -0.052 0.000 0.998 40 N HN 0.427 nan 8.380 nan 0.000 0.424 41 A N 1.239 124.013 122.820 -0.076 0.000 1.877 41 A HA -0.018 4.302 4.320 0.000 0.000 0.216 41 A C 2.358 179.903 177.584 -0.065 0.000 1.186 41 A CA 1.724 53.733 52.037 -0.047 0.000 0.620 41 A CB -0.792 18.202 19.000 -0.010 0.000 0.822 41 A HN 0.370 nan 8.150 nan 0.000 0.443 42 A N -0.156 122.585 122.820 -0.132 0.000 1.865 42 A HA -0.220 4.100 4.320 0.000 0.000 0.217 42 A C 2.127 179.646 177.584 -0.108 0.000 1.191 42 A CA 2.106 54.055 52.037 -0.147 0.000 0.623 42 A CB -0.508 18.253 19.000 -0.398 0.000 0.826 42 A HN 0.524 nan 8.150 nan 0.000 0.444 43 K N -0.482 119.838 120.400 -0.133 0.000 2.097 43 K HA -0.097 4.223 4.320 0.000 0.000 0.206 43 K C 2.469 179.040 176.600 -0.048 0.000 1.049 43 K CA 1.303 57.540 56.287 -0.083 0.000 0.933 43 K CB -0.167 32.281 32.500 -0.086 0.000 0.717 43 K HN 0.500 nan 8.250 nan 0.000 0.442 44 S N 0.792 116.464 115.700 -0.047 0.000 2.368 44 S HA -0.140 4.330 4.470 0.000 0.000 0.224 44 S C 1.793 176.383 174.600 -0.016 0.000 1.029 44 S CA 1.118 59.301 58.200 -0.028 0.000 0.988 44 S CB -0.082 63.102 63.200 -0.027 0.000 0.838 44 S HN 0.183 nan 8.310 nan 0.000 0.462 45 E N 0.864 121.055 120.200 -0.015 0.000 2.106 45 E HA -0.062 4.288 4.350 0.000 0.000 0.192 45 E C 2.066 178.677 176.600 0.019 0.000 0.984 45 E CA 0.735 57.139 56.400 0.008 0.000 0.806 45 E CB -0.616 29.094 29.700 0.017 0.000 0.750 45 E HN 0.486 nan 8.360 nan 0.000 0.458 46 L N 1.867 123.094 121.223 0.008 0.000 2.017 46 L HA -0.178 4.162 4.340 0.000 0.000 0.208 46 L C 1.535 178.403 176.870 -0.003 0.000 1.073 46 L CA 1.910 56.756 54.840 0.009 0.000 0.745 46 L CB -0.493 41.567 42.059 0.002 0.000 0.894 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.372 120.024 120.400 -0.008 0.000 2.117 47 D HA -0.234 4.406 4.640 0.000 0.000 0.197 47 D C 2.133 178.429 176.300 -0.006 0.000 0.987 47 D CA 1.521 55.516 54.000 -0.009 0.000 0.829 47 D CB -0.091 40.702 40.800 -0.011 0.000 0.961 47 D HN 0.403 nan 8.370 nan 0.000 0.460 48 K N 0.786 121.185 120.400 -0.003 0.000 2.032 48 K HA -0.139 4.181 4.320 0.000 0.000 0.209 48 K C 1.989 178.590 176.600 0.001 0.000 1.048 48 K CA 1.618 57.905 56.287 0.001 0.000 0.927 48 K CB -0.138 32.365 32.500 0.005 0.000 0.712 48 K HN 0.032 nan 8.250 nan 0.000 0.441 49 A N 0.998 123.819 122.820 0.002 0.000 1.902 49 A HA -0.105 4.215 4.320 0.000 0.000 0.217 49 A C 2.038 179.602 177.584 -0.033 0.000 1.181 49 A CA 1.497 53.526 52.037 -0.014 0.000 0.623 49 A CB -0.414 18.570 19.000 -0.025 0.000 0.818 49 A HN 0.359 nan 8.150 nan 0.000 0.443 50 I N -1.371 119.183 120.570 -0.028 0.000 2.852 50 I HA 0.107 4.277 4.170 0.000 0.000 0.264 50 I C 1.669 177.778 176.117 -0.013 0.000 1.179 50 I CA 1.290 62.575 61.300 -0.024 0.000 1.480 50 I CB -1.666 36.321 38.000 -0.022 0.000 1.111 50 I HN 0.521 nan 8.210 nan 0.000 0.441 51 G N 3.365 112.159 108.800 -0.010 0.000 2.291 51 G HA2 -0.257 3.703 3.960 0.000 0.000 0.271 51 G HA3 -0.257 3.703 3.960 0.000 0.000 0.271 51 G C 0.238 175.135 174.900 -0.006 0.000 1.099 51 G CA 0.519 45.616 45.100 -0.006 0.000 0.919 51 G HN 0.683 nan 8.290 nan 0.000 0.496 52 R N -2.407 118.089 120.500 -0.006 0.000 2.741 52 R HA 0.450 4.790 4.340 0.000 0.000 0.276 52 R C -1.241 175.055 176.300 -0.006 0.000 1.028 52 R CA -1.087 55.010 56.100 -0.005 0.000 0.865 52 R CB 0.145 30.443 30.300 -0.004 0.000 1.268 52 R HN 0.013 nan 8.270 nan 0.000 0.475 53 N N 0.137 118.833 118.700 -0.005 0.000 2.415 53 N HA 0.230 4.970 4.740 0.000 0.000 0.246 53 N C -0.233 175.274 175.510 -0.005 0.000 1.078 53 N CA -0.303 52.743 53.050 -0.006 0.000 0.942 53 N CB 0.957 39.440 38.487 -0.006 0.000 1.140 53 N HN 0.515 nan 8.380 nan 0.000 0.501 54 C N 1.150 120.446 119.300 -0.006 0.000 2.524 54 C HA 0.202 4.662 4.460 0.000 0.000 0.284 54 C C 1.042 176.030 174.990 -0.003 0.000 1.346 54 C CA -0.166 58.850 59.018 -0.003 0.000 1.739 54 C CB -1.137 26.601 27.740 -0.003 0.000 2.119 54 C HN 0.950 nan 8.230 nan 0.000 0.501 55 N N -0.057 118.638 118.700 -0.008 0.000 2.738 55 N HA -0.115 4.625 4.740 0.000 0.000 0.249 55 N C 0.618 176.123 175.510 -0.008 0.000 1.047 55 N CA 1.369 54.412 53.050 -0.011 0.000 0.707 55 N CB -1.291 37.191 38.487 -0.008 0.000 0.937 55 N HN 0.978 nan 8.380 nan 0.000 0.545 56 G N -2.289 106.505 108.800 -0.011 0.000 2.162 56 G HA2 -0.164 3.796 3.960 0.000 0.000 0.260 56 G HA3 -0.164 3.796 3.960 0.000 0.000 0.260 56 G C 0.059 174.971 174.900 0.020 0.000 0.976 56 G CA 0.619 45.717 45.100 -0.004 0.000 0.655 56 G HN 1.362 nan 8.290 nan 0.000 0.533 57 V N 1.386 121.312 119.914 0.019 0.000 2.760 57 V HA 0.833 4.953 4.120 0.000 0.000 0.309 57 V C -0.005 176.102 176.094 0.022 0.000 1.077 57 V CA -0.451 61.866 62.300 0.028 0.000 0.910 57 V CB 1.867 33.704 31.823 0.024 0.000 1.008 57 V HN 0.905 nan 8.190 nan 0.000 0.424 58 I N 2.763 123.350 120.570 0.029 0.000 3.206 58 I HA 0.855 5.025 4.170 0.000 0.000 0.313 58 I C 0.008 176.138 176.117 0.022 0.000 1.103 58 I CA -0.595 60.718 61.300 0.022 0.000 0.985 58 I CB 2.388 40.402 38.000 0.023 0.000 1.240 58 I HN 0.682 nan 8.210 nan 0.000 0.464 59 T N -1.089 113.475 114.554 0.017 0.000 2.927 59 T HA 0.307 4.657 4.350 0.000 0.000 0.281 59 T C 0.745 175.456 174.700 0.019 0.000 0.998 59 T CA -0.471 61.638 62.100 0.015 0.000 1.019 59 T CB 1.861 70.735 68.868 0.010 0.000 1.061 59 T HN 0.937 nan 8.240 nan 0.000 0.518 60 K N 0.747 121.157 120.400 0.017 0.000 2.103 60 K HA -0.190 4.130 4.320 0.000 0.000 0.207 60 K C 1.498 178.112 176.600 0.024 0.000 1.048 60 K CA 2.065 58.364 56.287 0.019 0.000 0.930 60 K CB -0.499 32.008 32.500 0.011 0.000 0.716 60 K HN 0.731 nan 8.250 nan 0.000 0.444 61 D N 0.407 120.818 120.400 0.018 0.000 2.097 61 D HA -0.191 4.449 4.640 0.000 0.000 0.195 61 D C 1.879 178.194 176.300 0.025 0.000 0.989 61 D CA 1.771 55.782 54.000 0.018 0.000 0.827 61 D CB 0.069 40.874 40.800 0.009 0.000 0.966 61 D HN 0.517 nan 8.370 nan 0.000 0.456 62 E N 0.606 120.818 120.200 0.020 0.000 2.106 62 E HA -0.158 4.192 4.350 0.000 0.000 0.192 62 E C 2.098 178.715 176.600 0.029 0.000 0.984 62 E CA 1.086 57.496 56.400 0.016 0.000 0.806 62 E CB -0.212 29.492 29.700 0.006 0.000 0.750 62 E HN 0.236 nan 8.360 nan 0.000 0.458 63 A N 1.972 124.818 122.820 0.042 0.000 1.877 63 A HA -0.215 4.105 4.320 0.000 0.000 0.216 63 A C 2.036 179.694 177.584 0.124 0.000 1.186 63 A CA 1.639 53.715 52.037 0.065 0.000 0.620 63 A CB -0.474 18.555 19.000 0.048 0.000 0.822 63 A HN 0.318 nan 8.150 nan 0.000 0.443 64 E N -0.647 119.626 120.200 0.122 0.000 2.204 64 E HA -0.179 4.171 4.350 0.000 0.000 0.194 64 E C 2.014 178.731 176.600 0.195 0.000 0.989 64 E CA 1.256 57.775 56.400 0.199 0.000 0.824 64 E CB -0.082 29.685 29.700 0.113 0.000 0.756 64 E HN 0.687 nan 8.360 nan 0.000 0.477 65 K N 1.261 121.729 120.400 0.113 0.000 2.025 65 K HA -0.098 4.222 4.320 0.000 0.000 0.207 65 K C 2.016 178.682 176.600 0.110 0.000 1.049 65 K CA 0.798 57.133 56.287 0.080 0.000 0.933 65 K CB -0.016 32.505 32.500 0.035 0.000 0.714 65 K HN 0.032 nan 8.250 nan 0.000 0.438 66 L N 0.131 121.414 121.223 0.100 0.000 2.131 66 L HA -0.115 4.225 4.340 0.000 0.000 0.210 66 L C 2.320 179.375 176.870 0.309 0.000 1.092 66 L CA 1.139 56.027 54.840 0.081 0.000 0.759 66 L CB -0.383 41.609 42.059 -0.112 0.000 0.903 66 L HN 0.252 nan 8.230 nan 0.000 0.435 67 F N 1.006 121.065 119.950 0.183 0.000 2.146 67 F HA -0.249 4.278 4.527 0.000 0.000 0.298 67 F C 2.201 178.210 175.800 0.347 0.000 1.096 67 F CA 1.574 59.756 58.000 0.305 0.000 1.275 67 F CB -0.045 39.117 39.000 0.272 0.000 1.008 67 F HN 0.149 nan 8.300 nan 0.000 0.480 68 N N -0.114 118.743 118.700 0.262 0.000 2.104 68 N HA -0.256 4.484 4.740 0.000 0.000 0.190 68 N C 1.634 177.242 175.510 0.162 0.000 1.024 68 N CA 1.713 54.859 53.050 0.159 0.000 0.853 68 N CB -0.190 38.323 38.487 0.043 0.000 1.008 68 N HN 0.460 nan 8.380 nan 0.000 0.424 69 Q N 0.326 120.220 119.800 0.157 0.000 2.084 69 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 69 Q C 1.045 177.139 176.000 0.158 0.000 0.978 69 Q CA 1.040 56.921 55.803 0.131 0.000 0.844 69 Q CB 0.062 28.864 28.738 0.107 0.000 0.898 69 Q HN 0.408 nan 8.270 nan 0.000 0.426 70 D N 0.080 120.628 120.400 0.247 0.000 2.144 70 D HA -0.098 4.542 4.640 0.000 0.000 0.200 70 D C 2.038 178.512 176.300 0.290 0.000 0.978 70 D CA 0.836 55.000 54.000 0.273 0.000 0.833 70 D CB -0.063 40.972 40.800 0.391 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.470 71 V N 1.104 121.152 119.914 0.224 0.000 2.307 71 V HA -0.235 3.885 4.120 0.000 0.000 0.245 71 V C 2.154 178.264 176.094 0.026 0.000 1.045 71 V CA 1.825 64.129 62.300 0.007 0.000 1.024 71 V CB -0.518 31.024 31.823 -0.467 0.000 0.651 71 V HN 0.071 nan 8.190 nan 0.000 0.449 72 D N 0.282 120.721 120.400 0.066 0.000 2.116 72 D HA -0.210 4.430 4.640 0.000 0.000 0.193 72 D C 2.096 178.414 176.300 0.031 0.000 0.998 72 D CA 1.756 55.786 54.000 0.051 0.000 0.836 72 D CB -0.178 40.661 40.800 0.065 0.000 0.951 72 D HN 0.391 nan 8.370 nan 0.000 0.449 73 A N 0.201 123.051 122.820 0.049 0.000 1.933 73 A HA 0.041 4.361 4.320 0.000 0.000 0.218 73 A C 2.337 179.926 177.584 0.009 0.000 1.175 73 A CA 2.135 54.187 52.037 0.026 0.000 0.628 73 A CB -0.980 18.039 19.000 0.032 0.000 0.814 73 A HN 0.323 nan 8.150 nan 0.000 0.444 74 A N -0.553 122.288 122.820 0.036 0.000 1.902 74 A HA 0.003 4.323 4.320 0.000 0.000 0.217 74 A C 2.239 179.804 177.584 -0.031 0.000 1.181 74 A CA 1.761 53.814 52.037 0.028 0.000 0.623 74 A CB -0.957 18.115 19.000 0.120 0.000 0.818 74 A HN 0.367 nan 8.150 nan 0.000 0.443 75 V N 0.361 120.246 119.914 -0.049 0.000 2.295 75 V HA -0.260 3.860 4.120 0.000 0.000 0.246 75 V C 2.763 178.759 176.094 -0.164 0.000 1.049 75 V CA 2.146 64.368 62.300 -0.130 0.000 1.024 75 V CB -0.782 30.991 31.823 -0.084 0.000 0.648 75 V HN 0.479 nan 8.190 nan 0.000 0.447 76 R N 0.251 120.697 120.500 -0.091 0.000 2.081 76 R HA -0.106 4.234 4.340 0.000 0.000 0.235 76 R C 2.462 178.716 176.300 -0.077 0.000 1.131 76 R CA 1.557 57.611 56.100 -0.076 0.000 0.960 76 R CB -1.308 28.969 30.300 -0.038 0.000 0.856 76 R HN 0.587 nan 8.270 nan 0.000 0.436 77 G N 1.542 110.304 108.800 -0.063 0.000 2.446 77 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 77 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 77 G C 1.636 176.491 174.900 -0.075 0.000 1.168 77 G CA 0.741 45.809 45.100 -0.054 0.000 0.771 77 G HN 0.204 nan 8.290 nan 0.000 0.551 78 I N 0.389 120.891 120.570 -0.113 0.000 2.091 78 I HA -0.211 3.959 4.170 0.000 0.000 0.239 78 I C 2.722 178.750 176.117 -0.149 0.000 1.061 78 I CA 1.038 62.251 61.300 -0.144 0.000 1.317 78 I CB -0.261 37.576 38.000 -0.271 0.000 1.031 78 I HN 0.110 nan 8.210 nan 0.000 0.401 79 L N -0.023 121.078 121.223 -0.202 0.000 2.265 79 L HA -0.166 4.174 4.340 0.000 0.000 0.215 79 L C 2.491 179.314 176.870 -0.079 0.000 1.117 79 L CA 1.142 55.888 54.840 -0.157 0.000 0.782 79 L CB -0.421 41.535 42.059 -0.171 0.000 0.914 79 L HN 0.218 nan 8.230 nan 0.000 0.441 80 R N -1.055 119.405 120.500 -0.066 0.000 2.223 80 R HA 0.046 4.386 4.340 0.000 0.000 0.198 80 R C 0.820 177.103 176.300 -0.028 0.000 0.984 80 R CA -0.136 55.940 56.100 -0.039 0.000 1.018 80 R CB -0.081 30.200 30.300 -0.033 0.000 0.945 80 R HN 0.211 nan 8.270 nan 0.000 0.479 81 N N 1.295 119.976 118.700 -0.031 0.000 2.442 81 N HA 0.042 4.782 4.740 0.000 0.000 0.265 81 N C 0.596 176.102 175.510 -0.007 0.000 1.138 81 N CA 0.141 53.181 53.050 -0.017 0.000 0.956 81 N CB 1.586 40.063 38.487 -0.017 0.000 1.067 81 N HN 0.073 nan 8.380 nan 0.000 0.474 82 A N 4.724 127.543 122.820 -0.002 0.000 1.978 82 A HA -0.155 4.165 4.320 0.000 0.000 0.220 82 A C 1.917 179.507 177.584 0.011 0.000 1.170 82 A CA 1.336 53.375 52.037 0.004 0.000 0.636 82 A CB -0.082 18.920 19.000 0.003 0.000 0.810 82 A HN 0.615 nan 8.150 nan 0.000 0.448 83 K N -0.434 119.973 120.400 0.012 0.000 2.116 83 K HA 0.198 4.518 4.320 0.000 0.000 0.203 83 K C 1.681 178.296 176.600 0.026 0.000 1.052 83 K CA 0.873 57.170 56.287 0.018 0.000 0.952 83 K CB -0.390 32.121 32.500 0.019 0.000 0.729 83 K HN 0.543 nan 8.250 nan 0.000 0.446 84 L N -0.143 121.094 121.223 0.023 0.000 2.298 84 L HA 0.088 4.428 4.340 0.000 0.000 0.209 84 L C 2.273 179.182 176.870 0.065 0.000 1.084 84 L CA 0.384 55.248 54.840 0.040 0.000 0.816 84 L CB -0.237 41.833 42.059 0.018 0.000 0.967 84 L HN 0.088 nan 8.230 nan 0.000 0.460 85 K N 0.942 121.364 120.400 0.036 0.000 2.000 85 K HA -0.201 4.119 4.320 0.000 0.000 0.218 85 K C -0.441 176.224 176.600 0.107 0.000 1.053 85 K CA 2.039 58.358 56.287 0.053 0.000 0.946 85 K CB -0.885 31.627 32.500 0.021 0.000 0.723 85 K HN 0.129 nan 8.250 nan 0.000 0.446 86 P HA -0.167 nan 4.420 nan 0.000 0.216 86 P C 1.395 178.749 177.300 0.089 0.000 1.150 86 P CA 1.194 64.337 63.100 0.071 0.000 0.843 86 P CB -0.004 31.722 31.700 0.043 0.000 0.787 87 V N -1.594 118.379 119.914 0.099 0.000 2.270 87 V HA -0.257 3.863 4.120 0.000 0.000 0.245 87 V C 2.362 178.544 176.094 0.147 0.000 1.043 87 V CA 1.659 64.022 62.300 0.104 0.000 1.014 87 V CB -1.573 30.301 31.823 0.085 0.000 0.645 87 V HN 0.002 nan 8.190 nan 0.000 0.447 88 Y N 1.730 122.062 120.300 0.053 0.000 2.081 88 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 88 Y C 2.429 178.358 175.900 0.049 0.000 1.163 88 Y CA 2.250 60.382 58.100 0.053 0.000 1.135 88 Y CB -0.346 38.134 38.460 0.034 0.000 0.970 88 Y HN 0.311 nan 8.280 nan 0.000 0.498 89 D N -0.901 119.642 120.400 0.238 0.000 2.263 89 D HA -0.144 4.496 4.640 0.000 0.000 0.208 89 D C 2.289 178.622 176.300 0.055 0.000 0.971 89 D CA 1.485 55.567 54.000 0.136 0.000 0.867 89 D CB -0.363 40.514 40.800 0.129 0.000 0.929 89 D HN 0.513 nan 8.370 nan 0.000 0.492 90 S N -0.595 115.138 115.700 0.055 0.000 2.478 90 S HA 0.051 4.521 4.470 0.000 0.000 0.222 90 S C 1.055 175.690 174.600 0.058 0.000 1.008 90 S CA -0.216 58.014 58.200 0.051 0.000 0.928 90 S CB -0.014 63.219 63.200 0.054 0.000 0.781 90 S HN 0.068 nan 8.310 nan 0.000 0.518 91 L N 3.329 124.568 121.223 0.027 0.000 2.418 91 L HA 0.330 4.670 4.340 0.000 0.000 0.265 91 L C 0.610 177.441 176.870 -0.065 0.000 1.143 91 L CA -0.843 54.013 54.840 0.026 0.000 0.809 91 L CB 0.464 42.524 42.059 0.002 0.000 1.124 91 L HN 0.396 nan 8.230 nan 0.000 0.456 92 D N 1.376 121.742 120.400 -0.057 0.000 2.384 92 D HA 0.036 4.676 4.640 0.000 0.000 0.244 92 D C 0.784 176.989 176.300 -0.158 0.000 1.251 92 D CA -0.071 53.873 54.000 -0.093 0.000 0.961 92 D CB 1.230 41.971 40.800 -0.099 0.000 1.116 92 D HN 0.580 nan 8.370 nan 0.000 0.484 93 A N 0.631 123.375 122.820 -0.127 0.000 1.972 93 A HA -0.096 4.224 4.320 0.000 0.000 0.219 93 A C 2.354 179.840 177.584 -0.163 0.000 1.169 93 A CA 1.378 53.343 52.037 -0.119 0.000 0.635 93 A CB -0.783 18.194 19.000 -0.038 0.000 0.810 93 A HN 0.442 nan 8.150 nan 0.000 0.446 94 V N -0.113 119.650 119.914 -0.252 0.000 2.323 94 V HA -0.230 3.890 4.120 0.000 0.000 0.244 94 V C 2.551 178.327 176.094 -0.529 0.000 1.041 94 V CA 2.081 64.082 62.300 -0.498 0.000 1.025 94 V CB -0.829 30.555 31.823 -0.732 0.000 0.656 94 V HN 0.515 nan 8.190 nan 0.000 0.451 95 R N -0.191 120.055 120.500 -0.423 0.000 2.120 95 R HA -0.106 4.235 4.340 0.000 0.000 0.234 95 R C 2.512 178.639 176.300 -0.289 0.000 1.123 95 R CA 1.161 57.037 56.100 -0.374 0.000 0.975 95 R CB -0.343 29.822 30.300 -0.224 0.000 0.866 95 R HN 0.477 nan 8.270 nan 0.000 0.446 96 R N -0.081 120.257 120.500 -0.271 0.000 2.105 96 R HA -0.141 4.199 4.340 0.000 0.000 0.239 96 R C 2.328 178.543 176.300 -0.142 0.000 1.135 96 R CA 1.546 57.474 56.100 -0.288 0.000 0.967 96 R CB -0.385 29.604 30.300 -0.518 0.000 0.861 96 R HN 0.285 nan 8.270 nan 0.000 0.442 97 C N -0.225 118.962 119.300 -0.188 0.000 2.440 97 C HA -0.023 4.437 4.460 0.000 0.000 0.278 97 C C 2.879 177.738 174.990 -0.218 0.000 1.295 97 C CA 0.567 59.506 59.018 -0.132 0.000 1.738 97 C CB -0.924 26.804 27.740 -0.020 0.000 1.987 97 C HN 0.577 nan 8.230 nan 0.000 0.492 98 A N 0.376 122.940 122.820 -0.426 0.000 1.877 98 A HA -0.140 4.180 4.320 0.000 0.000 0.216 98 A C 2.044 179.387 177.584 -0.402 0.000 1.186 98 A CA 1.652 53.290 52.037 -0.665 0.000 0.620 98 A CB -0.686 17.362 19.000 -1.585 0.000 0.822 98 A HN 0.472 nan 8.150 nan 0.000 0.443 99 L N 0.315 121.441 121.223 -0.160 0.000 2.012 99 L HA -0.159 4.181 4.340 0.000 0.000 0.210 99 L C 2.295 179.211 176.870 0.077 0.000 1.073 99 L CA 1.859 56.793 54.840 0.156 0.000 0.748 99 L CB -0.482 41.745 42.059 0.279 0.000 0.891 99 L HN 0.470 nan 8.230 nan 0.000 0.431 100 I N -0.368 120.243 120.570 0.068 0.000 2.151 100 I HA -0.399 3.771 4.170 0.000 0.000 0.243 100 I C 2.322 178.473 176.117 0.057 0.000 1.080 100 I CA 2.015 63.351 61.300 0.059 0.000 1.339 100 I CB -0.715 37.302 38.000 0.029 0.000 1.039 100 I HN 0.488 nan 8.210 nan 0.000 0.409 101 N N 0.851 119.557 118.700 0.009 0.000 2.061 101 N HA -0.231 4.509 4.740 0.000 0.000 0.193 101 N C 2.020 177.592 175.510 0.104 0.000 1.030 101 N CA 1.727 54.803 53.050 0.043 0.000 0.856 101 N CB -0.052 38.439 38.487 0.006 0.000 1.023 101 N HN 0.204 nan 8.380 nan 0.000 0.424 102 M N -0.519 119.088 119.600 0.011 0.000 2.132 102 M HA -0.118 4.362 4.480 0.000 0.000 0.263 102 M C 2.032 178.298 176.300 -0.057 0.000 1.065 102 M CA 0.936 56.166 55.300 -0.115 0.000 1.122 102 M CB -0.038 32.353 32.600 -0.348 0.000 1.365 102 M HN 0.063 nan 8.290 nan 0.000 0.411 103 V N -0.007 119.906 119.914 -0.002 0.000 2.343 103 V HA -0.272 3.848 4.120 0.000 0.000 0.247 103 V C 2.135 178.273 176.094 0.072 0.000 1.051 103 V CA 1.885 64.194 62.300 0.014 0.000 1.036 103 V CB -0.849 30.983 31.823 0.015 0.000 0.654 103 V HN 0.357 nan 8.190 nan 0.000 0.451 104 F N 0.667 120.611 119.950 -0.010 0.000 2.065 104 F HA -0.293 4.234 4.527 0.000 0.000 0.298 104 F C 2.677 178.504 175.800 0.046 0.000 1.112 104 F CA 2.552 60.569 58.000 0.029 0.000 1.212 104 F CB -0.269 38.762 39.000 0.052 0.000 0.975 104 F HN 0.111 nan 8.300 nan 0.000 0.476 105 Q N -0.030 119.938 119.800 0.279 0.000 2.046 105 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 105 Q C 1.851 177.900 176.000 0.081 0.000 0.975 105 Q CA 2.090 58.011 55.803 0.197 0.000 0.836 105 Q CB -0.094 28.796 28.738 0.254 0.000 0.896 105 Q HN 0.639 nan 8.270 nan 0.000 0.428 106 M N -2.455 117.159 119.600 0.024 0.000 2.306 106 M HA 0.417 4.897 4.480 0.000 0.000 0.292 106 M C 0.416 176.714 176.300 -0.003 0.000 1.018 106 M CA 0.355 55.665 55.300 0.017 0.000 1.007 106 M CB 1.355 33.957 32.600 0.004 0.000 1.510 106 M HN 0.104 nan 8.290 nan 0.000 0.537 107 G N 1.668 110.451 108.800 -0.028 0.000 2.733 107 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 107 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 107 G C -0.088 174.797 174.900 -0.024 0.000 1.373 107 G CA 0.008 45.088 45.100 -0.034 0.000 0.838 107 G HN 0.529 nan 8.290 nan 0.000 0.588 108 E N -0.353 119.833 120.200 -0.024 0.000 2.086 108 E HA -0.217 4.133 4.350 0.000 0.000 0.200 108 E C 2.742 179.341 176.600 -0.002 0.000 1.012 108 E CA 2.324 58.714 56.400 -0.016 0.000 0.812 108 E CB -0.146 29.543 29.700 -0.018 0.000 0.743 108 E HN 0.681 nan 8.360 nan 0.000 0.453 109 T N -0.513 114.043 114.554 0.004 0.000 2.777 109 T HA -0.092 4.258 4.350 0.000 0.000 0.266 109 T C 1.876 176.603 174.700 0.044 0.000 1.040 109 T CA 0.949 63.060 62.100 0.019 0.000 1.141 109 T CB -0.639 68.237 68.868 0.014 0.000 0.868 109 T HN 0.335 nan 8.240 nan 0.000 0.444 110 G N 1.630 110.456 108.800 0.044 0.000 2.491 110 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 110 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 110 G C 1.667 176.647 174.900 0.133 0.000 1.180 110 G CA 1.279 46.430 45.100 0.085 0.000 0.774 110 G HN 0.467 nan 8.290 nan 0.000 0.562 111 V N 1.422 121.351 119.914 0.025 0.000 2.379 111 V HA 0.008 4.128 4.120 0.000 0.000 0.245 111 V C 3.288 179.425 176.094 0.071 0.000 1.044 111 V CA 1.644 63.924 62.300 -0.033 0.000 1.036 111 V CB -0.916 30.816 31.823 -0.152 0.000 0.664 111 V HN 0.473 nan 8.190 nan 0.000 0.453 112 A N 1.000 123.854 122.820 0.056 0.000 2.084 112 A HA -0.149 4.171 4.320 0.000 0.000 0.221 112 A C 2.330 179.967 177.584 0.089 0.000 1.161 112 A CA 1.878 53.950 52.037 0.058 0.000 0.653 112 A CB -1.094 17.926 19.000 0.033 0.000 0.802 112 A HN 0.561 nan 8.150 nan 0.000 0.457 113 G N -1.536 107.343 108.800 0.132 0.000 2.443 113 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 113 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 113 G C 0.728 175.710 174.900 0.137 0.000 1.131 113 G CA 0.303 45.474 45.100 0.119 0.000 0.775 113 G HN 0.497 nan 8.290 nan 0.000 0.547 114 F N 2.255 122.187 119.950 -0.031 0.000 2.783 114 F HA 0.164 4.691 4.527 0.000 0.000 0.338 114 F C 2.077 177.856 175.800 -0.035 0.000 1.178 114 F CA -0.458 57.522 58.000 -0.033 0.000 1.343 114 F CB -0.273 38.693 39.000 -0.057 0.000 1.496 114 F HN -0.049 nan 8.300 nan 0.000 0.583 115 T N -0.166 114.445 114.554 0.095 0.000 2.564 115 T HA -0.327 4.023 4.350 0.000 0.000 0.264 115 T C 2.002 176.723 174.700 0.033 0.000 1.100 115 T CA 2.036 64.163 62.100 0.046 0.000 1.171 115 T CB -0.164 68.712 68.868 0.014 0.000 0.863 115 T HN 0.419 nan 8.240 nan 0.000 0.430 116 N N 0.739 119.453 118.700 0.023 0.000 2.084 116 N HA -0.037 4.703 4.740 0.000 0.000 0.190 116 N C 2.277 177.797 175.510 0.017 0.000 1.030 116 N CA 1.264 54.319 53.050 0.009 0.000 0.849 116 N CB -0.565 37.919 38.487 -0.005 0.000 1.012 116 N HN 0.316 nan 8.380 nan 0.000 0.423 117 S N 1.539 117.276 115.700 0.062 0.000 2.368 117 S HA 0.008 4.478 4.470 0.000 0.000 0.225 117 S C 2.191 176.774 174.600 -0.029 0.000 1.030 117 S CA 0.693 58.918 58.200 0.042 0.000 0.999 117 S CB -0.292 62.984 63.200 0.128 0.000 0.844 117 S HN 0.253 nan 8.310 nan 0.000 0.459 118 L N 0.914 122.136 121.223 -0.003 0.000 2.131 118 L HA -0.067 4.273 4.340 0.000 0.000 0.210 118 L C 2.690 179.540 176.870 -0.033 0.000 1.092 118 L CA 1.152 55.972 54.840 -0.032 0.000 0.759 118 L CB -0.475 41.586 42.059 0.003 0.000 0.903 118 L HN 0.240 nan 8.230 nan 0.000 0.435 119 R N 0.474 120.960 120.500 -0.025 0.000 2.081 119 R HA -0.145 4.195 4.340 0.000 0.000 0.235 119 R C 2.379 178.639 176.300 -0.067 0.000 1.131 119 R CA 1.437 57.516 56.100 -0.036 0.000 0.960 119 R CB -0.115 30.169 30.300 -0.028 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 M N 0.338 119.896 119.600 -0.071 0.000 2.117 120 M HA -0.186 4.294 4.480 0.000 0.000 0.262 120 M C 2.229 178.432 176.300 -0.162 0.000 1.065 120 M CA 1.620 56.855 55.300 -0.108 0.000 1.114 120 M CB -0.297 32.256 32.600 -0.078 0.000 1.361 120 M HN 0.170 nan 8.290 nan 0.000 0.408 121 L N -0.228 120.927 121.223 -0.113 0.000 2.017 121 L HA -0.246 4.094 4.340 0.000 0.000 0.208 121 L C 2.677 179.482 176.870 -0.109 0.000 1.073 121 L CA 1.513 56.317 54.840 -0.060 0.000 0.745 121 L CB -0.755 41.295 42.059 -0.015 0.000 0.894 121 L HN 0.387 nan 8.230 nan 0.000 0.432 122 Q N -0.127 119.630 119.800 -0.071 0.000 2.181 122 Q HA -0.268 4.072 4.340 0.000 0.000 0.205 122 Q C 2.032 177.959 176.000 -0.122 0.000 0.980 122 Q CA 1.522 57.292 55.803 -0.056 0.000 0.862 122 Q CB 0.069 28.787 28.738 -0.033 0.000 0.905 122 Q HN 0.513 nan 8.270 nan 0.000 0.429 123 Q N -0.220 119.470 119.800 -0.183 0.000 2.444 123 Q HA 0.014 4.354 4.340 0.000 0.000 0.206 123 Q C -0.527 175.247 176.000 -0.376 0.000 0.948 123 Q CA 0.141 55.813 55.803 -0.219 0.000 0.946 123 Q CB 0.432 29.062 28.738 -0.180 0.000 1.027 123 Q HN 0.176 nan 8.270 nan 0.000 0.513 124 K N 0.339 120.355 120.400 -0.640 0.000 3.035 124 K HA -0.231 4.089 4.320 0.000 0.000 0.262 124 K C -0.741 175.079 176.600 -1.300 0.000 1.024 124 K CA 0.595 56.076 56.287 -1.343 0.000 0.748 124 K CB -1.306 30.716 32.500 -0.795 0.000 1.247 124 K HN 0.265 nan 8.250 nan 0.000 0.482 125 R N 0.236 120.243 120.500 -0.822 0.000 3.570 125 R HA 0.097 4.437 4.340 0.000 0.000 0.233 125 R C 0.686 176.818 176.300 -0.280 0.000 1.492 125 R CA -0.322 55.512 56.100 -0.443 0.000 1.504 125 R CB -0.155 29.993 30.300 -0.252 0.000 1.314 125 R HN 0.320 nan 8.270 nan 0.000 0.687 126 W N 0.494 121.790 121.300 -0.006 0.000 2.338 126 W HA -0.178 4.482 4.660 0.000 0.000 0.304 126 W C 1.115 177.640 176.519 0.011 0.000 1.212 126 W CA 0.448 57.797 57.345 0.006 0.000 1.264 126 W CB 0.029 29.502 29.460 0.022 0.000 1.142 126 W HN 0.374 nan 8.180 nan 0.000 0.512 127 D N 0.179 120.698 120.400 0.198 0.000 2.117 127 D HA -0.147 4.493 4.640 0.000 0.000 0.198 127 D C 1.758 178.102 176.300 0.074 0.000 0.982 127 D CA 1.537 55.610 54.000 0.121 0.000 0.828 127 D CB -0.344 40.505 40.800 0.082 0.000 0.967 127 D HN 0.139 nan 8.370 nan 0.000 0.464 128 E N 0.728 120.951 120.200 0.039 0.000 2.031 128 E HA -0.095 4.255 4.350 0.000 0.000 0.193 128 E C 2.060 178.672 176.600 0.021 0.000 0.994 128 E CA 1.298 57.703 56.400 0.009 0.000 0.800 128 E CB -0.349 29.336 29.700 -0.025 0.000 0.752 128 E HN 0.240 nan 8.360 nan 0.000 0.447 129 A N 1.084 123.924 122.820 0.032 0.000 1.933 129 A HA -0.092 4.228 4.320 0.000 0.000 0.218 129 A C 2.363 179.988 177.584 0.067 0.000 1.175 129 A CA 1.776 53.831 52.037 0.031 0.000 0.628 129 A CB -0.842 18.168 19.000 0.016 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.587 122.298 122.820 0.108 0.000 1.902 130 A HA -0.000 4.320 4.320 0.000 0.000 0.217 130 A C 2.239 179.858 177.584 0.058 0.000 1.181 130 A CA 1.782 53.892 52.037 0.121 0.000 0.623 130 A CB -0.875 18.205 19.000 0.132 0.000 0.818 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 V N 1.080 121.012 119.914 0.029 0.000 2.270 131 V HA -0.268 3.852 4.120 0.000 0.000 0.245 131 V C 2.542 178.625 176.094 -0.018 0.000 1.043 131 V CA 2.145 64.434 62.300 -0.018 0.000 1.014 131 V CB -0.918 30.898 31.823 -0.010 0.000 0.645 131 V HN 0.758 nan 8.190 nan 0.000 0.447 132 N N 0.251 118.961 118.700 0.018 0.000 2.069 132 N HA -0.178 4.562 4.740 0.000 0.000 0.191 132 N C 1.940 177.507 175.510 0.095 0.000 1.031 132 N CA 1.744 54.815 53.050 0.034 0.000 0.852 132 N CB -0.151 38.356 38.487 0.033 0.000 1.018 132 N HN 0.421 nan 8.380 nan 0.000 0.423 133 L N 0.894 122.217 121.223 0.166 0.000 2.079 133 L HA -0.148 4.192 4.340 0.000 0.000 0.210 133 L C 2.522 179.571 176.870 0.297 0.000 1.081 133 L CA 1.319 56.382 54.840 0.371 0.000 0.752 133 L CB -0.415 41.888 42.059 0.406 0.000 0.896 133 L HN 0.205 nan 8.230 nan 0.000 0.433 134 A N -1.003 121.795 122.820 -0.037 0.000 2.121 134 A HA -0.108 4.212 4.320 0.000 0.000 0.218 134 A C 1.352 178.738 177.584 -0.331 0.000 1.154 134 A CA 0.870 52.575 52.037 -0.553 0.000 0.679 134 A CB -0.223 18.223 19.000 -0.923 0.000 0.795 134 A HN 0.186 nan 8.150 nan 0.000 0.458 135 K N 1.905 122.256 120.400 -0.082 0.000 2.751 135 K HA 0.165 4.485 4.320 0.000 0.000 0.252 135 K C -0.488 176.130 176.600 0.030 0.000 1.277 135 K CA 0.338 56.608 56.287 -0.028 0.000 1.226 135 K CB -0.464 32.016 32.500 -0.034 0.000 1.658 135 K HN 0.569 nan 8.250 nan 0.000 0.303 136 S N -1.552 114.225 115.700 0.130 0.000 2.596 136 S HA 0.333 4.803 4.470 0.000 0.000 0.270 136 S C 0.713 175.457 174.600 0.240 0.000 1.155 136 S CA -1.082 57.216 58.200 0.163 0.000 0.827 136 S CB 2.392 65.803 63.200 0.353 0.000 1.130 136 S HN 0.379 nan 8.310 nan 0.000 0.467 137 R N -0.293 120.324 120.500 0.195 0.000 2.091 137 R HA -0.139 4.201 4.340 0.000 0.000 0.238 137 R C 1.936 178.410 176.300 0.289 0.000 1.136 137 R CA 2.181 58.397 56.100 0.194 0.000 0.959 137 R CB -0.502 29.890 30.300 0.152 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.664 122.095 121.300 0.218 0.000 2.302 138 W HA -0.321 4.339 4.660 0.000 0.000 0.320 138 W C 1.861 178.511 176.519 0.218 0.000 1.241 138 W CA 1.935 59.427 57.345 0.245 0.000 1.264 138 W CB -1.099 28.588 29.460 0.378 0.000 1.154 138 W HN 0.212 nan 8.180 nan 0.000 0.483 139 Y N 1.472 121.741 120.300 -0.052 0.000 2.224 139 Y HA -0.208 4.342 4.550 0.000 0.000 0.289 139 Y C 2.165 177.976 175.900 -0.147 0.000 1.146 139 Y CA 2.690 60.604 58.100 -0.311 0.000 1.182 139 Y CB -0.911 37.467 38.460 -0.137 0.000 0.983 139 Y HN 0.059 nan 8.280 nan 0.000 0.524 140 N N -0.792 117.957 118.700 0.082 0.000 2.331 140 N HA -0.140 4.600 4.740 0.000 0.000 0.180 140 N C 1.616 177.086 175.510 -0.067 0.000 1.019 140 N CA 0.959 54.011 53.050 0.004 0.000 0.881 140 N CB -0.081 38.463 38.487 0.095 0.000 0.972 140 N HN 0.291 nan 8.380 nan 0.000 0.435 141 Q N -0.308 119.474 119.800 -0.029 0.000 2.204 141 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 141 Q C 0.070 176.025 176.000 -0.075 0.000 0.946 141 Q CA 0.868 56.655 55.803 -0.026 0.000 0.859 141 Q CB 0.495 29.260 28.738 0.045 0.000 0.946 141 Q HN 0.322 nan 8.270 nan 0.000 0.474 142 T N -2.750 111.724 114.554 -0.134 0.000 3.466 142 T HA 0.340 4.690 4.350 0.000 0.000 0.297 142 T C -2.328 172.168 174.700 -0.341 0.000 1.640 142 T CA -1.606 60.394 62.100 -0.167 0.000 1.631 142 T CB 0.959 69.806 68.868 -0.035 0.000 0.928 142 T HN 0.001 nan 8.240 nan 0.000 0.688 143 P HA -0.159 nan 4.420 nan 0.000 0.215 143 P C 1.164 178.208 177.300 -0.426 0.000 1.153 143 P CA 1.271 63.991 63.100 -0.635 0.000 0.853 143 P CB 0.109 31.458 31.700 -0.585 0.000 0.788 144 N N -0.483 118.060 118.700 -0.261 0.000 2.043 144 N HA -0.161 4.579 4.740 0.000 0.000 0.193 144 N C 2.189 177.604 175.510 -0.158 0.000 1.037 144 N CA 0.857 53.799 53.050 -0.180 0.000 0.851 144 N CB -0.361 38.050 38.487 -0.126 0.000 1.027 144 N HN 0.069 nan 8.380 nan 0.000 0.422 145 R N 0.930 121.354 120.500 -0.126 0.000 2.070 145 R HA -0.072 4.268 4.340 0.000 0.000 0.233 145 R C 2.222 178.480 176.300 -0.071 0.000 1.137 145 R CA 1.405 57.482 56.100 -0.039 0.000 0.945 145 R CB -0.274 30.061 30.300 0.059 0.000 0.845 145 R HN 0.199 nan 8.270 nan 0.000 0.430 146 A N 1.291 123.922 122.820 -0.316 0.000 1.883 146 A HA -0.225 4.095 4.320 0.000 0.000 0.217 146 A C 2.020 179.480 177.584 -0.206 0.000 1.186 146 A CA 1.961 53.618 52.037 -0.632 0.000 0.624 146 A CB -0.386 17.688 19.000 -1.543 0.000 0.822 146 A HN 0.301 nan 8.150 nan 0.000 0.444 147 K N -0.243 120.076 120.400 -0.136 0.000 2.044 147 K HA -0.140 4.180 4.320 0.000 0.000 0.210 147 K C 2.187 178.788 176.600 0.001 0.000 1.049 147 K CA 1.787 58.075 56.287 0.002 0.000 0.927 147 K CB -0.265 32.221 32.500 -0.023 0.000 0.713 147 K HN 0.460 nan 8.250 nan 0.000 0.443 148 R N 0.089 120.551 120.500 -0.063 0.000 2.081 148 R HA -0.097 4.243 4.340 0.000 0.000 0.235 148 R C 2.204 178.556 176.300 0.087 0.000 1.131 148 R CA 1.457 57.481 56.100 -0.126 0.000 0.960 148 R CB -0.445 29.609 30.300 -0.411 0.000 0.856 148 R HN 0.036 nan 8.270 nan 0.000 0.436 149 V N 1.066 121.100 119.914 0.200 0.000 2.379 149 V HA -0.188 3.932 4.120 0.000 0.000 0.245 149 V C 2.226 178.461 176.094 0.235 0.000 1.044 149 V CA 1.508 63.959 62.300 0.252 0.000 1.036 149 V CB -0.308 31.784 31.823 0.448 0.000 0.664 149 V HN 0.250 nan 8.190 nan 0.000 0.453 150 I N 0.072 120.847 120.570 0.342 0.000 2.226 150 I HA -0.241 3.929 4.170 0.000 0.000 0.245 150 I C 2.556 178.817 176.117 0.239 0.000 1.100 150 I CA 1.758 63.296 61.300 0.397 0.000 1.374 150 I CB -0.594 37.593 38.000 0.312 0.000 1.057 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N 0.140 114.774 114.554 0.132 0.000 2.759 151 T HA -0.184 4.166 4.350 0.000 0.000 0.269 151 T C 1.877 176.582 174.700 0.008 0.000 1.042 151 T CA 2.088 64.225 62.100 0.061 0.000 1.140 151 T CB -0.333 68.549 68.868 0.024 0.000 0.864 151 T HN 0.410 nan 8.240 nan 0.000 0.455 152 T N 1.371 115.914 114.554 -0.018 0.000 2.708 152 T HA -0.003 4.347 4.350 0.000 0.000 0.266 152 T C 1.620 176.175 174.700 -0.242 0.000 1.037 152 T CA 1.060 63.046 62.100 -0.190 0.000 1.146 152 T CB -0.569 68.142 68.868 -0.262 0.000 0.865 152 T HN 0.395 nan 8.240 nan 0.000 0.435 153 F N 0.950 120.824 119.950 -0.127 0.000 2.171 153 F HA 0.008 4.535 4.527 0.000 0.000 0.300 153 F C 2.827 178.468 175.800 -0.265 0.000 1.090 153 F CA 0.725 58.615 58.000 -0.183 0.000 1.293 153 F CB -0.094 38.911 39.000 0.008 0.000 1.013 153 F HN -0.049 nan 8.300 nan 0.000 0.486 154 R N 0.104 120.655 120.500 0.084 0.000 2.073 154 R HA -0.120 4.220 4.340 0.000 0.000 0.229 154 R C 2.220 178.440 176.300 -0.133 0.000 1.120 154 R CA 1.906 58.035 56.100 0.050 0.000 0.967 154 R CB -0.373 29.991 30.300 0.106 0.000 0.862 154 R HN 0.353 nan 8.270 nan 0.000 0.436 155 T N -4.388 110.062 114.554 -0.173 0.000 3.040 155 T HA 0.143 4.493 4.350 0.000 0.000 0.252 155 T C 1.331 175.844 174.700 -0.311 0.000 1.064 155 T CA 0.662 62.646 62.100 -0.193 0.000 1.110 155 T CB 0.524 69.326 68.868 -0.109 0.000 0.921 155 T HN 0.352 nan 8.240 nan 0.000 0.480 156 G N 1.884 110.431 108.800 -0.423 0.000 2.168 156 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 156 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 156 G C 0.270 174.926 174.900 -0.407 0.000 0.997 156 G CA 0.934 45.753 45.100 -0.467 0.000 0.708 156 G HN 1.234 nan 8.290 nan 0.000 0.520 157 T N -4.566 109.772 114.554 -0.360 0.000 2.927 157 T HA 0.597 4.947 4.350 0.000 0.000 0.286 157 T C 0.405 174.883 174.700 -0.369 0.000 1.040 157 T CA -0.493 61.432 62.100 -0.292 0.000 1.010 157 T CB 1.428 70.239 68.868 -0.094 0.000 1.177 157 T HN 0.291 nan 8.240 nan 0.000 0.546 158 W N 0.168 121.466 121.300 -0.003 0.000 3.223 158 W HA 0.267 4.927 4.660 0.000 0.000 0.389 158 W C 0.790 177.370 176.519 0.102 0.000 1.118 158 W CA -0.574 56.806 57.345 0.059 0.000 1.902 158 W CB 0.163 29.637 29.460 0.025 0.000 1.094 158 W HN 0.718 nan 8.180 nan 0.000 0.666 159 D N 0.718 121.246 120.400 0.212 0.000 2.221 159 D HA -0.206 4.434 4.640 0.000 0.000 0.204 159 D C 2.182 178.545 176.300 0.106 0.000 0.982 159 D CA 1.554 55.635 54.000 0.135 0.000 0.857 159 D CB -0.506 40.331 40.800 0.062 0.000 0.934 159 D HN 0.215 nan 8.370 nan 0.000 0.475 160 A N -0.507 122.373 122.820 0.099 0.000 2.066 160 A HA -0.129 4.191 4.320 0.000 0.000 0.218 160 A C 1.422 178.866 177.584 -0.233 0.000 1.157 160 A CA 0.783 52.771 52.037 -0.082 0.000 0.670 160 A CB -0.503 18.407 19.000 -0.149 0.000 0.804 160 A HN 0.260 nan 8.150 nan 0.000 0.453 161 Y N -1.488 118.885 120.300 0.122 0.000 2.458 161 Y HA 0.183 4.733 4.550 0.000 0.000 0.254 161 Y C 2.124 178.058 175.900 0.057 0.000 1.120 161 Y CA 0.595 58.756 58.100 0.102 0.000 1.282 161 Y CB 0.337 38.905 38.460 0.179 0.000 1.109 161 Y HN 0.116 nan 8.280 nan 0.000 0.526 162 K N 0.695 121.194 120.400 0.164 0.000 2.031 162 K HA -0.090 4.230 4.320 0.000 0.000 0.205 162 K C 1.697 178.325 176.600 0.047 0.000 1.049 162 K CA 1.136 57.481 56.287 0.097 0.000 0.939 162 K CB -0.243 32.315 32.500 0.095 0.000 0.717 162 K HN 0.211 nan 8.250 nan 0.000 0.438 163 N N 0.518 119.233 118.700 0.024 0.000 2.021 163 N HA -0.182 4.558 4.740 0.000 0.000 0.198 163 N C 0.520 176.028 175.510 -0.003 0.000 1.041 163 N CA 0.973 54.022 53.050 -0.002 0.000 0.862 163 N CB -0.359 38.114 38.487 -0.024 0.000 1.048 163 N HN 0.028 nan 8.380 nan 0.000 0.427 164 L N 0.000 121.219 121.223 -0.006 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.843 54.840 0.005 0.000 0.813 164 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502