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 1l76_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VPAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.796 176.300 -0.839 0.000 1.140 1 M CA 0.000 54.842 55.300 -0.763 0.000 0.988 1 M CB 0.000 31.870 32.600 -1.216 0.000 1.302 2 N N 1.643 119.872 118.700 -0.784 0.000 3.020 2 N HA 0.427 5.166 4.740 -0.002 0.000 0.248 2 N C -0.197 175.109 175.510 -0.339 0.000 1.480 2 N CA -0.647 52.149 53.050 -0.425 0.000 0.874 2 N CB 0.296 38.724 38.487 -0.097 0.000 1.433 2 N HN 0.626 nan 8.380 nan 0.000 0.530 3 I N -0.247 120.255 120.570 -0.113 0.000 2.264 3 I HA -0.029 4.140 4.170 -0.002 0.000 0.248 3 I C 1.144 177.106 176.117 -0.258 0.000 1.111 3 I CA 1.476 62.670 61.300 -0.177 0.000 1.382 3 I CB -0.420 37.444 38.000 -0.227 0.000 1.060 3 I HN 0.605 nan 8.210 nan 0.000 0.418 4 F N 0.932 120.811 119.950 -0.118 0.000 2.102 4 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 4 F C 2.478 178.344 175.800 0.109 0.000 1.105 4 F CA 1.873 59.858 58.000 -0.025 0.000 1.239 4 F CB -0.590 38.373 39.000 -0.063 0.000 0.991 4 F HN 0.109 nan 8.300 nan 0.000 0.474 5 E N -0.163 120.112 120.200 0.126 0.000 2.152 5 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 5 E C 2.166 178.724 176.600 -0.070 0.000 0.983 5 E CA 1.057 57.464 56.400 0.012 0.000 0.818 5 E CB -0.277 29.357 29.700 -0.109 0.000 0.758 5 E HN 0.437 nan 8.360 nan 0.000 0.467 6 M N 0.846 120.326 119.600 -0.201 0.000 2.065 6 M HA -0.198 4.281 4.480 -0.002 0.000 0.259 6 M C 2.112 178.341 176.300 -0.118 0.000 1.069 6 M CA 1.575 56.685 55.300 -0.317 0.000 1.110 6 M CB -0.010 32.362 32.600 -0.380 0.000 1.328 6 M HN 0.140 nan 8.290 nan 0.000 0.405 7 L N -0.288 120.901 121.223 -0.057 0.000 2.093 7 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 7 L C 2.628 179.461 176.870 -0.062 0.000 1.085 7 L CA 1.172 55.980 54.840 -0.053 0.000 0.755 7 L CB -0.553 41.441 42.059 -0.107 0.000 0.904 7 L HN 0.347 nan 8.230 nan 0.000 0.435 8 R N 0.684 121.164 120.500 -0.033 0.000 2.120 8 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 8 R C 2.017 178.281 176.300 -0.060 0.000 1.123 8 R CA 1.510 57.518 56.100 -0.154 0.000 0.975 8 R CB -0.388 29.862 30.300 -0.084 0.000 0.866 8 R HN 0.288 nan 8.270 nan 0.000 0.446 9 I N 0.282 120.861 120.570 0.015 0.000 2.233 9 I HA -0.212 3.957 4.170 -0.002 0.000 0.243 9 I C 1.400 177.565 176.117 0.079 0.000 1.093 9 I CA 1.391 62.732 61.300 0.067 0.000 1.380 9 I CB -0.229 37.875 38.000 0.173 0.000 1.067 9 I HN 0.202 nan 8.210 nan 0.000 0.413 10 D N 0.360 120.830 120.400 0.117 0.000 2.183 10 D HA -0.121 4.518 4.640 -0.002 0.000 0.203 10 D C 1.963 178.311 176.300 0.080 0.000 0.969 10 D CA 1.047 55.122 54.000 0.125 0.000 0.842 10 D CB 0.022 40.932 40.800 0.184 0.000 0.957 10 D HN 0.304 nan 8.370 nan 0.000 0.484 11 E N -0.092 120.132 120.200 0.039 0.000 2.431 11 E HA 0.227 4.576 4.350 -0.002 0.000 0.200 11 E C 1.303 177.917 176.600 0.023 0.000 0.995 11 E CA 0.318 56.757 56.400 0.065 0.000 0.915 11 E CB 0.866 30.604 29.700 0.065 0.000 0.930 11 E HN 0.176 nan 8.360 nan 0.000 0.496 12 G N 1.732 110.511 108.800 -0.034 0.000 2.750 12 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.228 12 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.228 12 G C -0.786 174.061 174.900 -0.087 0.000 1.367 12 G CA -0.060 45.000 45.100 -0.067 0.000 0.871 12 G HN 0.221 nan 8.290 nan 0.000 0.560 13 L N -0.430 120.739 121.223 -0.091 0.000 2.482 13 L HA 0.856 5.195 4.340 -0.002 0.000 0.269 13 L C -0.237 176.592 176.870 -0.069 0.000 0.967 13 L CA -0.615 54.184 54.840 -0.069 0.000 0.851 13 L CB 1.708 43.722 42.059 -0.075 0.000 1.242 13 L HN 0.824 nan 8.230 nan 0.000 0.404 14 R N 5.196 125.680 120.500 -0.028 0.000 2.575 14 R HA 0.512 4.851 4.340 -0.002 0.000 0.293 14 R C 0.050 176.401 176.300 0.086 0.000 0.983 14 R CA -0.747 55.337 56.100 -0.027 0.000 0.887 14 R CB 2.014 32.190 30.300 -0.208 0.000 1.184 14 R HN 0.735 nan 8.270 nan 0.000 0.445 15 L N 1.725 122.983 121.223 0.060 0.000 2.529 15 L HA 0.117 4.456 4.340 -0.002 0.000 0.223 15 L C 0.275 177.200 176.870 0.092 0.000 1.113 15 L CA 0.566 55.448 54.840 0.070 0.000 0.861 15 L CB -0.191 41.891 42.059 0.037 0.000 1.012 15 L HN 0.343 nan 8.230 nan 0.000 0.461 16 K N 0.764 121.237 120.400 0.121 0.000 2.208 16 K HA 0.452 4.771 4.320 -0.002 0.000 0.247 16 K C -0.333 176.404 176.600 0.229 0.000 0.953 16 K CA -0.957 55.410 56.287 0.134 0.000 0.837 16 K CB 2.150 34.710 32.500 0.100 0.000 1.131 16 K HN -0.134 nan 8.250 nan 0.000 0.431 17 I N 2.400 123.078 120.570 0.181 0.000 2.880 17 I HA -0.129 4.040 4.170 -0.002 0.000 0.296 17 I C -0.145 176.157 176.117 0.309 0.000 1.220 17 I CA 0.612 62.029 61.300 0.195 0.000 1.435 17 I CB -0.183 37.883 38.000 0.108 0.000 1.339 17 I HN 0.647 nan 8.210 nan 0.000 0.583 18 Y N 4.028 124.442 120.300 0.190 0.000 2.638 18 Y HA 0.550 5.099 4.550 -0.002 0.000 0.335 18 Y C -1.516 174.454 175.900 0.117 0.000 1.155 18 Y CA -1.570 56.617 58.100 0.146 0.000 1.046 18 Y CB 0.905 39.414 38.460 0.083 0.000 1.303 18 Y HN 0.263 nan 8.280 nan 0.000 0.460 19 K N 2.765 123.238 120.400 0.121 0.000 2.183 19 K HA 0.201 4.520 4.320 -0.002 0.000 0.274 19 K C -0.733 175.923 176.600 0.092 0.000 1.009 19 K CA -0.711 55.524 56.287 -0.087 0.000 0.888 19 K CB 1.325 33.725 32.500 -0.166 0.000 1.078 19 K HN 0.860 nan 8.250 nan 0.000 0.459 20 D N 1.066 121.438 120.400 -0.048 0.000 2.325 20 D HA -0.093 4.546 4.640 -0.002 0.000 0.262 20 D C 1.195 177.506 176.300 0.018 0.000 1.263 20 D CA -0.024 54.025 54.000 0.083 0.000 1.020 20 D CB -0.013 40.819 40.800 0.054 0.000 1.117 20 D HN 0.558 nan 8.370 nan 0.000 0.545 21 T N -2.733 111.840 114.554 0.032 0.000 2.881 21 T HA -0.135 4.214 4.350 -0.002 0.000 0.270 21 T C 1.130 175.769 174.700 -0.101 0.000 1.068 21 T CA 0.975 63.069 62.100 -0.010 0.000 1.131 21 T CB -0.241 68.644 68.868 0.028 0.000 0.871 21 T HN 0.386 nan 8.240 nan 0.000 0.479 22 E N 0.878 120.954 120.200 -0.206 0.000 2.478 22 E HA 0.237 4.586 4.350 -0.002 0.000 0.194 22 E C 1.678 177.890 176.600 -0.646 0.000 1.045 22 E CA 0.611 56.757 56.400 -0.424 0.000 0.868 22 E CB 0.066 29.444 29.700 -0.537 0.000 0.885 22 E HN 0.763 nan 8.360 nan 0.000 0.505 23 G N 1.023 109.547 108.800 -0.461 0.000 2.157 23 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.239 23 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.239 23 G C -0.055 174.584 174.900 -0.434 0.000 0.982 23 G CA -0.061 44.800 45.100 -0.397 0.000 0.650 23 G HN 0.297 nan 8.290 nan 0.000 0.527 24 Y N -0.495 119.678 120.300 -0.211 0.000 2.310 24 Y HA 0.537 5.086 4.550 -0.002 0.000 0.326 24 Y C 0.957 176.663 175.900 -0.323 0.000 1.151 24 Y CA -1.383 56.564 58.100 -0.254 0.000 1.195 24 Y CB 0.714 39.099 38.460 -0.125 0.000 1.210 24 Y HN 0.154 nan 8.280 nan 0.000 0.483 25 Y N 1.947 122.301 120.300 0.091 0.000 2.677 25 Y HA 0.078 4.627 4.550 -0.002 0.000 0.335 25 Y C 0.449 176.264 175.900 -0.141 0.000 1.162 25 Y CA 0.341 58.411 58.100 -0.051 0.000 1.483 25 Y CB 0.114 38.562 38.460 -0.019 0.000 1.209 25 Y HN 0.512 nan 8.280 nan 0.000 0.528 26 T N 4.943 119.369 114.554 -0.212 0.000 2.901 26 T HA 0.711 5.060 4.350 -0.002 0.000 0.293 26 T C -1.083 173.372 174.700 -0.408 0.000 1.084 26 T CA -0.751 61.116 62.100 -0.389 0.000 1.008 26 T CB 2.080 70.538 68.868 -0.684 0.000 1.170 26 T HN 0.511 nan 8.240 nan 0.000 0.509 27 I N -0.297 120.243 120.570 -0.049 0.000 3.093 27 I HA 0.560 4.729 4.170 -0.002 0.000 0.308 27 I C 0.549 176.851 176.117 0.308 0.000 1.303 27 I CA 0.158 61.580 61.300 0.203 0.000 0.975 27 I CB 1.710 39.810 38.000 0.166 0.000 1.286 27 I HN 0.912 nan 8.210 nan 0.000 0.459 28 G N 4.540 113.513 108.800 0.288 0.000 2.550 28 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.277 28 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.277 28 G C -0.173 174.835 174.900 0.180 0.000 1.190 28 G CA 0.292 45.508 45.100 0.193 0.000 0.971 28 G HN 0.695 nan 8.290 nan 0.000 0.559 29 I N 2.737 123.368 120.570 0.102 0.000 2.234 29 I HA 0.472 4.641 4.170 -0.002 0.000 0.287 29 I C 1.421 177.666 176.117 0.213 0.000 1.131 29 I CA 0.991 62.266 61.300 -0.042 0.000 1.335 29 I CB 0.208 37.847 38.000 -0.601 0.000 1.511 29 I HN 1.792 nan 8.210 nan 0.000 0.588 30 G N 2.808 111.799 108.800 0.318 0.000 2.273 30 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.280 30 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.280 30 G C 0.140 175.239 174.900 0.332 0.000 1.047 30 G CA -0.016 45.323 45.100 0.397 0.000 0.869 30 G HN 0.749 nan 8.290 nan 0.000 0.502 31 H N -0.354 118.833 119.070 0.195 0.000 2.846 31 H HA 0.516 5.071 4.556 -0.002 0.000 0.278 31 H C 0.687 176.028 175.328 0.021 0.000 1.117 31 H CA -0.857 55.252 56.048 0.101 0.000 1.406 31 H CB 0.416 30.250 29.762 0.120 0.000 1.445 31 H HN 0.375 nan 8.280 nan 0.000 0.469 32 L N 5.515 126.483 121.223 -0.425 0.000 2.455 32 L HA 0.060 4.399 4.340 -0.002 0.000 0.272 32 L C -0.156 176.524 176.870 -0.318 0.000 1.174 32 L CA 0.515 55.185 54.840 -0.284 0.000 0.869 32 L CB 0.293 42.213 42.059 -0.232 0.000 1.130 32 L HN 0.876 nan 8.230 nan 0.000 0.474 33 L N 2.968 124.139 121.223 -0.088 0.000 2.286 33 L HA 0.285 4.624 4.340 -0.002 0.000 0.203 33 L C 0.761 177.618 176.870 -0.021 0.000 1.068 33 L CA 0.658 55.497 54.840 -0.001 0.000 0.811 33 L CB 0.017 42.123 42.059 0.078 0.000 0.989 33 L HN 0.803 nan 8.230 nan 0.000 0.467 34 T N -1.744 112.803 114.554 -0.012 0.000 2.827 34 T HA 0.196 4.545 4.350 -0.002 0.000 0.328 34 T C -0.538 174.103 174.700 -0.100 0.000 1.598 34 T CA -0.638 61.437 62.100 -0.042 0.000 1.043 34 T CB 1.420 70.296 68.868 0.013 0.000 1.447 34 T HN 0.000 nan 8.240 nan 0.000 0.491 35 K N 1.024 121.293 120.400 -0.219 0.000 2.393 35 K HA 0.204 4.523 4.320 -0.002 0.000 0.193 35 K C 0.932 177.463 176.600 -0.115 0.000 1.026 35 K CA -0.080 55.947 56.287 -0.433 0.000 1.064 35 K CB 0.375 32.437 32.500 -0.730 0.000 0.833 35 K HN 0.451 nan 8.250 nan 0.000 0.521 36 S N 2.091 117.796 115.700 0.009 0.000 2.562 36 S HA 0.103 4.572 4.470 -0.002 0.000 0.281 36 S C -1.829 172.897 174.600 0.209 0.000 1.333 36 S CA -1.346 56.903 58.200 0.081 0.000 1.052 36 S CB 0.723 63.955 63.200 0.053 0.000 0.884 36 S HN -0.072 nan 8.310 nan 0.000 0.506 37 P HA 0.074 nan 4.420 nan 0.000 0.242 37 P C -0.007 177.480 177.300 0.312 0.000 1.197 37 P CA 0.304 63.546 63.100 0.237 0.000 0.765 37 P CB -0.034 31.747 31.700 0.134 0.000 0.936 38 S N 0.258 116.084 115.700 0.210 0.000 2.452 38 S HA 0.207 4.676 4.470 -0.002 0.000 0.284 38 S C 0.956 175.476 174.600 -0.133 0.000 1.171 38 S CA -0.678 57.565 58.200 0.072 0.000 1.064 38 S CB 0.184 63.397 63.200 0.022 0.000 0.967 38 S HN -0.128 nan 8.310 nan 0.000 0.484 39 L N 5.950 127.015 121.223 -0.263 0.000 2.217 39 L HA 0.116 4.455 4.340 -0.002 0.000 0.211 39 L C 1.803 178.482 176.870 -0.320 0.000 1.107 39 L CA 1.610 56.110 54.840 -0.567 0.000 0.783 39 L CB -0.594 41.266 42.059 -0.333 0.000 0.919 39 L HN 0.636 nan 8.230 nan 0.000 0.442 40 N N 0.059 118.657 118.700 -0.169 0.000 2.171 40 N HA -0.079 4.660 4.740 -0.002 0.000 0.184 40 N C 1.842 177.291 175.510 -0.102 0.000 1.021 40 N CA 1.414 54.401 53.050 -0.106 0.000 0.854 40 N CB -0.268 38.184 38.487 -0.058 0.000 0.994 40 N HN 0.484 nan 8.380 nan 0.000 0.426 41 A N 1.078 123.839 122.820 -0.098 0.000 1.877 41 A HA -0.001 4.318 4.320 -0.002 0.000 0.216 41 A C 2.347 179.880 177.584 -0.086 0.000 1.186 41 A CA 2.024 54.020 52.037 -0.067 0.000 0.620 41 A CB -0.885 18.096 19.000 -0.033 0.000 0.822 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 A N -0.484 122.239 122.820 -0.162 0.000 1.972 42 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 42 A C 2.106 179.622 177.584 -0.114 0.000 1.169 42 A CA 1.701 53.649 52.037 -0.148 0.000 0.635 42 A CB -0.387 18.447 19.000 -0.277 0.000 0.810 42 A HN 0.521 nan 8.150 nan 0.000 0.446 43 K N -0.365 119.951 120.400 -0.140 0.000 2.097 43 K HA -0.106 4.213 4.320 -0.002 0.000 0.205 43 K C 2.421 178.993 176.600 -0.046 0.000 1.050 43 K CA 1.334 57.571 56.287 -0.083 0.000 0.938 43 K CB -0.186 32.264 32.500 -0.082 0.000 0.718 43 K HN 0.508 nan 8.250 nan 0.000 0.442 44 S N 1.080 116.752 115.700 -0.047 0.000 2.368 44 S HA -0.132 4.337 4.470 -0.002 0.000 0.224 44 S C 1.808 176.400 174.600 -0.015 0.000 1.029 44 S CA 1.097 59.280 58.200 -0.028 0.000 0.988 44 S CB -0.020 63.163 63.200 -0.029 0.000 0.838 44 S HN 0.168 nan 8.310 nan 0.000 0.462 45 E N 0.998 121.190 120.200 -0.013 0.000 2.077 45 E HA -0.081 4.268 4.350 -0.002 0.000 0.193 45 E C 2.053 178.668 176.600 0.025 0.000 0.989 45 E CA 0.856 57.262 56.400 0.010 0.000 0.800 45 E CB -0.675 29.035 29.700 0.016 0.000 0.746 45 E HN 0.510 nan 8.360 nan 0.000 0.452 46 L N 1.722 122.955 121.223 0.017 0.000 2.046 46 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 46 L C 1.506 178.379 176.870 0.005 0.000 1.077 46 L CA 1.919 56.772 54.840 0.021 0.000 0.747 46 L CB -0.522 41.546 42.059 0.014 0.000 0.896 46 L HN -0.088 nan 8.230 nan 0.000 0.432 47 D N -0.338 120.061 120.400 -0.001 0.000 2.144 47 D HA -0.217 4.422 4.640 -0.002 0.000 0.199 47 D C 2.130 178.429 176.300 -0.002 0.000 0.984 47 D CA 1.360 55.357 54.000 -0.004 0.000 0.834 47 D CB -0.024 40.771 40.800 -0.007 0.000 0.955 47 D HN 0.422 nan 8.370 nan 0.000 0.465 48 K N 0.713 121.114 120.400 0.002 0.000 2.057 48 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 48 K C 1.952 178.555 176.600 0.005 0.000 1.049 48 K CA 1.354 57.643 56.287 0.004 0.000 0.931 48 K CB -0.027 32.477 32.500 0.008 0.000 0.714 48 K HN 0.013 nan 8.250 nan 0.000 0.440 49 A N 0.867 123.692 122.820 0.009 0.000 1.969 49 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 49 A C 1.956 179.525 177.584 -0.026 0.000 1.169 49 A CA 1.088 53.123 52.037 -0.003 0.000 0.635 49 A CB -0.268 18.730 19.000 -0.004 0.000 0.810 49 A HN 0.314 nan 8.150 nan 0.000 0.445 50 I N -1.604 118.952 120.570 -0.023 0.000 2.867 50 I HA 0.118 4.287 4.170 -0.002 0.000 0.265 50 I C 1.655 177.765 176.117 -0.011 0.000 1.162 50 I CA 1.430 62.718 61.300 -0.022 0.000 1.471 50 I CB -1.239 36.751 38.000 -0.018 0.000 1.123 50 I HN 0.508 nan 8.210 nan 0.000 0.440 51 G N 3.154 111.950 108.800 -0.007 0.000 2.204 51 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.244 51 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.244 51 G C 0.266 175.163 174.900 -0.004 0.000 1.062 51 G CA 0.448 45.546 45.100 -0.004 0.000 0.798 51 G HN 0.635 nan 8.290 nan 0.000 0.496 52 R N -2.327 118.171 120.500 -0.004 0.000 2.780 52 R HA 0.451 4.790 4.340 -0.002 0.000 0.280 52 R C -1.252 175.046 176.300 -0.003 0.000 1.016 52 R CA -0.939 55.159 56.100 -0.003 0.000 0.854 52 R CB 0.051 30.350 30.300 -0.002 0.000 1.293 52 R HN 0.033 nan 8.270 nan 0.000 0.483 53 N N 0.424 119.122 118.700 -0.003 0.000 2.439 53 N HA 0.092 4.831 4.740 -0.002 0.000 0.243 53 N C 0.484 175.993 175.510 -0.002 0.000 1.088 53 N CA 0.222 53.270 53.050 -0.004 0.000 0.940 53 N CB 1.435 39.920 38.487 -0.004 0.000 1.180 53 N HN 0.658 nan 8.380 nan 0.000 0.505 54 T N -0.197 114.356 114.554 -0.002 0.000 3.051 54 T HA 0.073 4.422 4.350 -0.002 0.000 0.255 54 T C 0.839 175.541 174.700 0.003 0.000 1.085 54 T CA 0.010 62.111 62.100 0.002 0.000 1.109 54 T CB -0.066 68.804 68.868 0.004 0.000 0.921 54 T HN 0.499 nan 8.240 nan 0.000 0.488 55 N N 0.669 119.368 118.700 -0.002 0.000 2.782 55 N HA -0.147 4.592 4.740 -0.002 0.000 0.251 55 N C 0.914 176.425 175.510 0.001 0.000 1.101 55 N CA 1.453 54.502 53.050 -0.002 0.000 0.764 55 N CB -1.537 36.950 38.487 0.001 0.000 1.122 55 N HN 1.074 nan 8.380 nan 0.000 0.561 56 G N -2.794 106.007 108.800 0.002 0.000 2.143 56 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.249 56 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.249 56 G C -0.171 174.748 174.900 0.032 0.000 0.981 56 G CA 0.336 45.443 45.100 0.011 0.000 0.665 56 G HN 0.771 nan 8.290 nan 0.000 0.528 57 V N 1.768 121.698 119.914 0.027 0.000 2.638 57 V HA 0.745 4.864 4.120 -0.002 0.000 0.306 57 V C 0.477 176.588 176.094 0.028 0.000 1.052 57 V CA -0.443 61.877 62.300 0.034 0.000 0.885 57 V CB 1.837 33.677 31.823 0.028 0.000 0.999 57 V HN 0.679 nan 8.190 nan 0.000 0.424 58 I N 1.417 122.008 120.570 0.034 0.000 3.170 58 I HA 0.901 5.070 4.170 -0.002 0.000 0.312 58 I C 0.349 176.480 176.117 0.023 0.000 1.085 58 I CA -0.591 60.724 61.300 0.025 0.000 0.999 58 I CB 2.462 40.477 38.000 0.024 0.000 1.233 58 I HN 0.643 nan 8.210 nan 0.000 0.467 59 T N -1.198 113.366 114.554 0.017 0.000 2.897 59 T HA 0.301 4.650 4.350 -0.002 0.000 0.278 59 T C 0.754 175.464 174.700 0.017 0.000 0.981 59 T CA -0.511 61.597 62.100 0.014 0.000 0.973 59 T CB 1.697 70.571 68.868 0.009 0.000 1.092 59 T HN 0.894 nan 8.240 nan 0.000 0.543 60 K N -0.061 120.347 120.400 0.013 0.000 2.147 60 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 60 K C 1.333 177.943 176.600 0.017 0.000 1.049 60 K CA 1.605 57.899 56.287 0.013 0.000 0.936 60 K CB -0.288 32.215 32.500 0.005 0.000 0.722 60 K HN 0.564 nan 8.250 nan 0.000 0.446 61 D N 0.897 121.305 120.400 0.013 0.000 2.144 61 D HA -0.125 4.514 4.640 -0.002 0.000 0.200 61 D C 1.544 177.856 176.300 0.021 0.000 0.978 61 D CA 1.102 55.110 54.000 0.014 0.000 0.833 61 D CB 0.030 40.834 40.800 0.007 0.000 0.961 61 D HN 0.407 nan 8.370 nan 0.000 0.470 62 E N 0.626 120.836 120.200 0.017 0.000 2.106 62 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 62 E C 2.075 178.689 176.600 0.024 0.000 0.984 62 E CA 0.829 57.237 56.400 0.013 0.000 0.806 62 E CB 0.008 29.711 29.700 0.005 0.000 0.750 62 E HN 0.172 nan 8.360 nan 0.000 0.458 63 A N 1.739 124.581 122.820 0.037 0.000 1.898 63 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 63 A C 1.911 179.562 177.584 0.113 0.000 1.181 63 A CA 1.346 53.419 52.037 0.060 0.000 0.620 63 A CB -0.341 18.689 19.000 0.050 0.000 0.819 63 A HN 0.162 nan 8.150 nan 0.000 0.442 64 E N -0.422 119.841 120.200 0.105 0.000 2.208 64 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 64 E C 1.966 178.663 176.600 0.162 0.000 0.988 64 E CA 1.189 57.692 56.400 0.171 0.000 0.828 64 E CB -0.120 29.643 29.700 0.104 0.000 0.763 64 E HN 0.681 nan 8.360 nan 0.000 0.478 65 K N 1.529 121.984 120.400 0.091 0.000 2.026 65 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 65 K C 2.068 178.722 176.600 0.090 0.000 1.048 65 K CA 1.023 57.350 56.287 0.066 0.000 0.929 65 K CB -0.090 32.427 32.500 0.027 0.000 0.713 65 K HN 0.039 nan 8.250 nan 0.000 0.439 66 L N -0.045 121.223 121.223 0.075 0.000 2.046 66 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 66 L C 2.412 179.438 176.870 0.260 0.000 1.077 66 L CA 1.445 56.319 54.840 0.055 0.000 0.747 66 L CB -0.558 41.418 42.059 -0.139 0.000 0.896 66 L HN 0.253 nan 8.230 nan 0.000 0.432 67 F N 1.222 121.270 119.950 0.162 0.000 2.095 67 F HA -0.292 4.234 4.527 -0.001 0.000 0.298 67 F C 2.435 178.429 175.800 0.325 0.000 1.104 67 F CA 1.270 59.436 58.000 0.277 0.000 1.232 67 F CB -0.031 39.116 39.000 0.244 0.000 0.987 67 F HN 0.188 nan 8.300 nan 0.000 0.475 68 N N 0.391 119.238 118.700 0.243 0.000 2.364 68 N HA -0.177 4.562 4.740 -0.002 0.000 0.183 68 N C 1.518 177.109 175.510 0.135 0.000 1.022 68 N CA 1.215 54.346 53.050 0.134 0.000 0.883 68 N CB -0.271 38.235 38.487 0.032 0.000 0.965 68 N HN 0.570 nan 8.380 nan 0.000 0.438 69 Q N -0.262 119.622 119.800 0.141 0.000 2.259 69 Q HA 0.023 4.362 4.340 -0.002 0.000 0.201 69 Q C 0.884 176.961 176.000 0.127 0.000 0.938 69 Q CA 0.558 56.427 55.803 0.111 0.000 0.872 69 Q CB 0.267 29.060 28.738 0.092 0.000 0.971 69 Q HN 0.226 nan 8.270 nan 0.000 0.494 70 D N 0.238 120.758 120.400 0.200 0.000 2.144 70 D HA -0.113 4.526 4.640 -0.002 0.000 0.200 70 D C 1.956 178.385 176.300 0.215 0.000 0.978 70 D CA 0.840 54.975 54.000 0.226 0.000 0.833 70 D CB -0.021 41.010 40.800 0.384 0.000 0.961 70 D HN 0.015 nan 8.370 nan 0.000 0.470 71 V N 2.025 122.018 119.914 0.132 0.000 2.261 71 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 71 V C -0.683 175.386 176.094 -0.042 0.000 1.047 71 V CA 1.804 64.067 62.300 -0.062 0.000 1.015 71 V CB -1.489 29.943 31.823 -0.653 0.000 0.642 71 V HN 0.172 nan 8.190 nan 0.000 0.446 72 P HA -0.139 nan 4.420 nan 0.000 0.218 72 P C 1.597 178.894 177.300 -0.005 0.000 1.148 72 P CA 2.072 65.171 63.100 -0.001 0.000 0.822 72 P CB -0.158 31.563 31.700 0.036 0.000 0.784 73 A N 0.323 123.151 122.820 0.014 0.000 1.933 73 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 73 A C 2.405 179.975 177.584 -0.023 0.000 1.175 73 A CA 2.041 54.076 52.037 -0.003 0.000 0.628 73 A CB -1.467 17.538 19.000 0.008 0.000 0.814 73 A HN 0.212 nan 8.150 nan 0.000 0.444 74 A N -0.349 122.469 122.820 -0.004 0.000 1.858 74 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 74 A C 2.230 179.777 177.584 -0.061 0.000 1.190 74 A CA 1.904 53.936 52.037 -0.009 0.000 0.617 74 A CB -1.083 17.968 19.000 0.086 0.000 0.827 74 A HN 0.435 nan 8.150 nan 0.000 0.443 75 V N 0.114 119.982 119.914 -0.077 0.000 2.287 75 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 75 V C 2.632 178.617 176.094 -0.183 0.000 1.053 75 V CA 2.362 64.564 62.300 -0.163 0.000 1.027 75 V CB -0.928 30.824 31.823 -0.119 0.000 0.646 75 V HN 0.517 nan 8.190 nan 0.000 0.447 76 R N 0.150 120.587 120.500 -0.104 0.000 2.091 76 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 76 R C 2.495 178.740 176.300 -0.092 0.000 1.136 76 R CA 1.589 57.638 56.100 -0.086 0.000 0.959 76 R CB -0.896 29.376 30.300 -0.048 0.000 0.856 76 R HN 0.615 nan 8.270 nan 0.000 0.437 77 G N 0.939 109.688 108.800 -0.084 0.000 2.422 77 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 77 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 77 G C 1.443 176.287 174.900 -0.094 0.000 1.146 77 G CA 0.485 45.540 45.100 -0.075 0.000 0.769 77 G HN 0.178 nan 8.290 nan 0.000 0.547 78 I N 0.380 120.865 120.570 -0.142 0.000 2.226 78 I HA -0.109 4.060 4.170 -0.002 0.000 0.245 78 I C 2.532 178.543 176.117 -0.177 0.000 1.100 78 I CA 0.719 61.914 61.300 -0.175 0.000 1.374 78 I CB -0.140 37.672 38.000 -0.314 0.000 1.057 78 I HN 0.112 nan 8.210 nan 0.000 0.413 79 L N 0.292 121.385 121.223 -0.217 0.000 2.353 79 L HA -0.137 4.202 4.340 -0.002 0.000 0.220 79 L C 2.246 179.072 176.870 -0.072 0.000 1.133 79 L CA 1.056 55.808 54.840 -0.146 0.000 0.798 79 L CB -0.488 41.491 42.059 -0.134 0.000 0.922 79 L HN 0.262 nan 8.230 nan 0.000 0.445 80 R N -1.075 119.384 120.500 -0.067 0.000 2.290 80 R HA 0.089 4.428 4.340 -0.002 0.000 0.197 80 R C 0.650 176.931 176.300 -0.031 0.000 0.913 80 R CA -0.144 55.932 56.100 -0.041 0.000 1.040 80 R CB -0.100 30.178 30.300 -0.036 0.000 0.992 80 R HN 0.150 nan 8.270 nan 0.000 0.500 81 N N 1.277 119.955 118.700 -0.036 0.000 2.419 81 N HA 0.128 4.867 4.740 -0.002 0.000 0.264 81 N C 0.504 176.009 175.510 -0.008 0.000 1.031 81 N CA 0.033 53.071 53.050 -0.021 0.000 0.951 81 N CB 1.710 40.183 38.487 -0.024 0.000 1.101 81 N HN 0.075 nan 8.380 nan 0.000 0.488 82 A N 4.275 127.093 122.820 -0.002 0.000 2.019 82 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 82 A C 1.976 179.567 177.584 0.012 0.000 1.164 82 A CA 1.405 53.445 52.037 0.005 0.000 0.644 82 A CB -0.054 18.948 19.000 0.003 0.000 0.805 82 A HN 0.684 nan 8.150 nan 0.000 0.449 83 K N -0.638 119.769 120.400 0.011 0.000 2.116 83 K HA 0.215 4.534 4.320 -0.002 0.000 0.203 83 K C 1.675 178.292 176.600 0.028 0.000 1.052 83 K CA 0.827 57.125 56.287 0.018 0.000 0.952 83 K CB -0.145 32.365 32.500 0.017 0.000 0.729 83 K HN 0.492 nan 8.250 nan 0.000 0.446 84 L N -0.131 121.108 121.223 0.027 0.000 2.253 84 L HA 0.061 4.400 4.340 -0.002 0.000 0.205 84 L C 2.290 179.207 176.870 0.079 0.000 1.078 84 L CA 0.510 55.377 54.840 0.045 0.000 0.805 84 L CB -0.299 41.771 42.059 0.018 0.000 0.963 84 L HN 0.113 nan 8.230 nan 0.000 0.459 85 K N 0.928 121.359 120.400 0.051 0.000 2.044 85 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 85 K C -0.568 176.112 176.600 0.132 0.000 1.049 85 K CA 1.717 58.052 56.287 0.081 0.000 0.927 85 K CB -0.738 31.783 32.500 0.034 0.000 0.713 85 K HN 0.183 nan 8.250 nan 0.000 0.443 86 P HA -0.099 nan 4.420 nan 0.000 0.218 86 P C 1.538 178.887 177.300 0.082 0.000 1.149 86 P CA 0.935 64.078 63.100 0.073 0.000 0.817 86 P CB 0.004 31.730 31.700 0.042 0.000 0.785 87 V N -0.860 119.111 119.914 0.095 0.000 2.323 87 V HA -0.243 3.876 4.120 -0.002 0.000 0.244 87 V C 2.541 178.706 176.094 0.119 0.000 1.041 87 V CA 1.624 63.977 62.300 0.089 0.000 1.025 87 V CB -1.536 30.333 31.823 0.077 0.000 0.656 87 V HN -0.024 nan 8.190 nan 0.000 0.451 88 Y N 1.531 121.858 120.300 0.045 0.000 2.114 88 Y HA -0.301 4.247 4.550 -0.003 0.000 0.282 88 Y C 2.348 178.276 175.900 0.047 0.000 1.165 88 Y CA 2.246 60.376 58.100 0.051 0.000 1.148 88 Y CB -0.303 38.178 38.460 0.035 0.000 0.972 88 Y HN 0.301 nan 8.280 nan 0.000 0.504 89 D N -0.790 119.692 120.400 0.137 0.000 2.178 89 D HA -0.150 4.489 4.640 -0.002 0.000 0.202 89 D C 2.398 178.692 176.300 -0.009 0.000 0.974 89 D CA 1.551 55.586 54.000 0.058 0.000 0.841 89 D CB -0.387 40.484 40.800 0.118 0.000 0.953 89 D HN 0.509 nan 8.370 nan 0.000 0.478 90 S N -0.601 115.106 115.700 0.011 0.000 2.489 90 S HA 0.002 4.471 4.470 -0.002 0.000 0.228 90 S C 1.081 175.696 174.600 0.025 0.000 0.995 90 S CA -0.012 58.199 58.200 0.018 0.000 0.934 90 S CB -0.171 63.045 63.200 0.027 0.000 0.771 90 S HN 0.097 nan 8.310 nan 0.000 0.522 91 L N 2.784 123.995 121.223 -0.019 0.000 2.439 91 L HA 0.359 4.698 4.340 -0.002 0.000 0.259 91 L C 0.670 177.493 176.870 -0.079 0.000 1.129 91 L CA -0.851 53.987 54.840 -0.004 0.000 0.803 91 L CB 0.419 42.457 42.059 -0.035 0.000 1.161 91 L HN 0.391 nan 8.230 nan 0.000 0.462 92 D N 0.729 121.091 120.400 -0.063 0.000 2.411 92 D HA 0.140 4.779 4.640 -0.002 0.000 0.251 92 D C 0.717 176.922 176.300 -0.158 0.000 1.201 92 D CA -0.142 53.798 54.000 -0.100 0.000 0.996 92 D CB 1.495 42.235 40.800 -0.101 0.000 1.101 92 D HN 0.557 nan 8.370 nan 0.000 0.504 93 A N 0.744 123.484 122.820 -0.133 0.000 1.883 93 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 93 A C 2.391 179.863 177.584 -0.187 0.000 1.186 93 A CA 1.890 53.855 52.037 -0.120 0.000 0.624 93 A CB -1.020 17.957 19.000 -0.039 0.000 0.822 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 V N -0.099 119.633 119.914 -0.304 0.000 2.295 94 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 94 V C 2.614 178.362 176.094 -0.576 0.000 1.049 94 V CA 2.227 64.153 62.300 -0.622 0.000 1.024 94 V CB -0.836 30.512 31.823 -0.792 0.000 0.648 94 V HN 0.519 nan 8.190 nan 0.000 0.447 95 R N -0.349 119.911 120.500 -0.401 0.000 2.115 95 R HA -0.083 4.256 4.340 -0.002 0.000 0.230 95 R C 2.507 178.709 176.300 -0.163 0.000 1.111 95 R CA 1.096 57.027 56.100 -0.282 0.000 0.976 95 R CB -0.296 29.917 30.300 -0.145 0.000 0.870 95 R HN 0.464 nan 8.270 nan 0.000 0.445 96 R N 0.236 120.630 120.500 -0.176 0.000 2.115 96 R HA -0.052 4.287 4.340 -0.002 0.000 0.230 96 R C 2.247 178.532 176.300 -0.026 0.000 1.111 96 R CA 1.231 57.252 56.100 -0.131 0.000 0.976 96 R CB -0.215 29.897 30.300 -0.314 0.000 0.870 96 R HN 0.187 nan 8.270 nan 0.000 0.445 97 A N 0.974 123.721 122.820 -0.121 0.000 1.933 97 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 97 A C 2.311 179.802 177.584 -0.156 0.000 1.175 97 A CA 1.581 53.569 52.037 -0.080 0.000 0.628 97 A CB -0.525 18.482 19.000 0.011 0.000 0.814 97 A HN 0.390 nan 8.150 nan 0.000 0.444 98 A N -0.557 122.050 122.820 -0.355 0.000 1.902 98 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 98 A C 2.099 179.509 177.584 -0.289 0.000 1.181 98 A CA 1.700 53.400 52.037 -0.561 0.000 0.623 98 A CB -0.545 17.611 19.000 -1.405 0.000 0.818 98 A HN 0.590 nan 8.150 nan 0.000 0.443 99 L N -0.008 121.207 121.223 -0.014 0.000 2.056 99 L HA -0.065 4.274 4.340 -0.002 0.000 0.207 99 L C 2.216 179.151 176.870 0.108 0.000 1.078 99 L CA 1.651 56.624 54.840 0.222 0.000 0.749 99 L CB -0.510 41.746 42.059 0.327 0.000 0.901 99 L HN 0.432 nan 8.230 nan 0.000 0.433 100 I N -0.271 120.358 120.570 0.098 0.000 2.226 100 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 100 I C 2.378 178.540 176.117 0.075 0.000 1.100 100 I CA 1.359 62.705 61.300 0.076 0.000 1.374 100 I CB -0.600 37.433 38.000 0.054 0.000 1.057 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.288 120.005 118.700 0.027 0.000 2.104 101 N HA -0.199 4.540 4.740 -0.002 0.000 0.190 101 N C 1.932 177.505 175.510 0.104 0.000 1.024 101 N CA 1.781 54.861 53.050 0.051 0.000 0.853 101 N CB -0.074 38.430 38.487 0.028 0.000 1.008 101 N HN 0.306 nan 8.380 nan 0.000 0.424 102 M N -0.229 119.383 119.600 0.020 0.000 2.132 102 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 102 M C 2.250 178.509 176.300 -0.068 0.000 1.065 102 M CA 0.949 56.180 55.300 -0.116 0.000 1.122 102 M CB -0.177 32.222 32.600 -0.334 0.000 1.365 102 M HN -0.075 nan 8.290 nan 0.000 0.411 103 V N -0.044 119.866 119.914 -0.008 0.000 2.343 103 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 103 V C 2.126 178.259 176.094 0.065 0.000 1.051 103 V CA 1.866 64.169 62.300 0.005 0.000 1.036 103 V CB -0.696 31.131 31.823 0.006 0.000 0.654 103 V HN 0.357 nan 8.190 nan 0.000 0.451 104 F N 0.469 120.410 119.950 -0.015 0.000 2.134 104 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 104 F C 2.595 178.419 175.800 0.040 0.000 1.097 104 F CA 2.381 60.394 58.000 0.022 0.000 1.264 104 F CB -0.184 38.847 39.000 0.053 0.000 1.001 104 F HN 0.134 nan 8.300 nan 0.000 0.479 105 Q N 0.081 120.068 119.800 0.311 0.000 2.049 105 Q HA -0.180 4.159 4.340 -0.002 0.000 0.198 105 Q C 1.939 178.006 176.000 0.112 0.000 0.971 105 Q CA 1.963 57.910 55.803 0.239 0.000 0.833 105 Q CB -0.095 28.801 28.738 0.263 0.000 0.896 105 Q HN 0.612 nan 8.270 nan 0.000 0.434 106 M N -2.328 117.294 119.600 0.036 0.000 2.313 106 M HA 0.397 4.876 4.480 -0.002 0.000 0.273 106 M C 0.504 176.802 176.300 -0.004 0.000 1.049 106 M CA 0.492 55.803 55.300 0.018 0.000 1.004 106 M CB 1.212 33.810 32.600 -0.002 0.000 1.461 106 M HN 0.109 nan 8.290 nan 0.000 0.514 107 G N 1.829 110.612 108.800 -0.029 0.000 2.787 107 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.685 107 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.685 107 G C -0.147 174.735 174.900 -0.030 0.000 1.437 107 G CA 0.057 45.132 45.100 -0.041 0.000 0.872 107 G HN 0.564 nan 8.290 nan 0.000 0.566 108 E N -0.373 119.808 120.200 -0.031 0.000 2.070 108 E HA -0.165 4.184 4.350 -0.002 0.000 0.197 108 E C 2.770 179.369 176.600 -0.001 0.000 1.004 108 E CA 2.025 58.412 56.400 -0.021 0.000 0.805 108 E CB -0.146 29.538 29.700 -0.026 0.000 0.744 108 E HN 0.588 nan 8.360 nan 0.000 0.451 109 T N -0.226 114.329 114.554 0.002 0.000 2.708 109 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 109 T C 1.787 176.514 174.700 0.044 0.000 1.037 109 T CA 1.235 63.345 62.100 0.017 0.000 1.146 109 T CB -0.588 68.284 68.868 0.007 0.000 0.865 109 T HN 0.398 nan 8.240 nan 0.000 0.435 110 G N 0.876 109.704 108.800 0.046 0.000 2.446 110 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.217 110 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.217 110 G C 1.683 176.679 174.900 0.160 0.000 1.168 110 G CA 1.101 46.257 45.100 0.093 0.000 0.771 110 G HN 0.454 nan 8.290 nan 0.000 0.551 111 V N 1.480 121.428 119.914 0.056 0.000 2.379 111 V HA -0.008 4.111 4.120 -0.002 0.000 0.245 111 V C 3.282 179.451 176.094 0.125 0.000 1.044 111 V CA 1.618 63.936 62.300 0.030 0.000 1.036 111 V CB -0.811 30.947 31.823 -0.108 0.000 0.664 111 V HN 0.458 nan 8.190 nan 0.000 0.453 112 A N 0.777 123.642 122.820 0.076 0.000 2.084 112 A HA -0.127 4.192 4.320 -0.002 0.000 0.221 112 A C 2.176 179.810 177.584 0.084 0.000 1.161 112 A CA 1.787 53.863 52.037 0.065 0.000 0.653 112 A CB -0.863 18.157 19.000 0.033 0.000 0.802 112 A HN 0.579 nan 8.150 nan 0.000 0.457 113 G N -2.594 106.275 108.800 0.116 0.000 2.985 113 G HA2 0.205 4.164 3.960 -0.002 0.000 0.209 113 G HA3 0.205 4.164 3.960 -0.002 0.000 0.209 113 G C 0.498 175.416 174.900 0.029 0.000 1.165 113 G CA -0.138 44.998 45.100 0.059 0.000 0.776 113 G HN 0.434 nan 8.290 nan 0.000 0.541 114 F N 1.608 121.541 119.950 -0.029 0.000 2.843 114 F HA 0.172 4.697 4.527 -0.003 0.000 0.290 114 F C 2.145 177.926 175.800 -0.032 0.000 1.221 114 F CA -0.279 57.703 58.000 -0.029 0.000 1.413 114 F CB 0.004 38.971 39.000 -0.055 0.000 1.019 114 F HN -0.030 nan 8.300 nan 0.000 0.512 115 T N -0.079 114.514 114.554 0.064 0.000 2.620 115 T HA -0.285 4.064 4.350 -0.002 0.000 0.267 115 T C 1.970 176.682 174.700 0.020 0.000 1.044 115 T CA 1.964 64.083 62.100 0.032 0.000 1.161 115 T CB -0.138 68.731 68.868 0.002 0.000 0.862 115 T HN 0.346 nan 8.240 nan 0.000 0.438 116 N N 0.728 119.432 118.700 0.006 0.000 2.188 116 N HA -0.010 4.729 4.740 -0.002 0.000 0.184 116 N C 2.180 177.694 175.510 0.007 0.000 1.018 116 N CA 1.048 54.096 53.050 -0.003 0.000 0.858 116 N CB -0.495 37.981 38.487 -0.017 0.000 0.989 116 N HN 0.310 nan 8.380 nan 0.000 0.426 117 S N 1.158 116.886 115.700 0.048 0.000 2.387 117 S HA 0.103 4.572 4.470 -0.002 0.000 0.226 117 S C 2.113 176.700 174.600 -0.021 0.000 1.026 117 S CA 0.368 58.590 58.200 0.038 0.000 0.972 117 S CB -0.131 63.148 63.200 0.131 0.000 0.814 117 S HN 0.235 nan 8.310 nan 0.000 0.477 118 L N 1.270 122.496 121.223 0.005 0.000 2.083 118 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 118 L C 2.821 179.669 176.870 -0.036 0.000 1.083 118 L CA 1.234 56.059 54.840 -0.024 0.000 0.752 118 L CB -0.493 41.575 42.059 0.014 0.000 0.899 118 L HN 0.288 nan 8.230 nan 0.000 0.433 119 R N 0.462 120.945 120.500 -0.028 0.000 2.081 119 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 119 R C 2.269 178.525 176.300 -0.074 0.000 1.131 119 R CA 1.457 57.532 56.100 -0.042 0.000 0.960 119 R CB -0.158 30.122 30.300 -0.033 0.000 0.856 119 R HN 0.302 nan 8.270 nan 0.000 0.436 120 M N 0.581 120.134 119.600 -0.077 0.000 2.117 120 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 120 M C 2.272 178.470 176.300 -0.171 0.000 1.065 120 M CA 1.548 56.780 55.300 -0.113 0.000 1.114 120 M CB -0.166 32.385 32.600 -0.081 0.000 1.361 120 M HN 0.172 nan 8.290 nan 0.000 0.408 121 L N -0.563 120.580 121.223 -0.133 0.000 2.017 121 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 121 L C 2.594 179.379 176.870 -0.141 0.000 1.073 121 L CA 1.428 56.201 54.840 -0.112 0.000 0.745 121 L CB -0.769 41.234 42.059 -0.094 0.000 0.894 121 L HN 0.394 nan 8.230 nan 0.000 0.432 122 Q N -0.089 119.653 119.800 -0.096 0.000 2.181 122 Q HA -0.252 4.087 4.340 -0.002 0.000 0.205 122 Q C 1.965 177.877 176.000 -0.147 0.000 0.980 122 Q CA 1.493 57.249 55.803 -0.077 0.000 0.862 122 Q CB 0.076 28.784 28.738 -0.050 0.000 0.905 122 Q HN 0.591 nan 8.270 nan 0.000 0.429 123 Q N -0.403 119.274 119.800 -0.205 0.000 2.403 123 Q HA 0.021 4.360 4.340 -0.002 0.000 0.203 123 Q C -0.314 175.445 176.000 -0.401 0.000 0.932 123 Q CA 0.133 55.795 55.803 -0.235 0.000 0.945 123 Q CB 0.493 29.122 28.738 -0.183 0.000 1.045 123 Q HN 0.162 nan 8.270 nan 0.000 0.511 124 K N 0.150 120.146 120.400 -0.673 0.000 3.230 124 K HA -0.194 4.125 4.320 -0.002 0.000 0.285 124 K C -0.573 175.189 176.600 -1.396 0.000 1.196 124 K CA 0.538 55.973 56.287 -1.420 0.000 0.838 124 K CB -1.371 30.624 32.500 -0.841 0.000 1.262 124 K HN 0.239 nan 8.250 nan 0.000 0.492 125 R N 0.491 120.501 120.500 -0.815 0.000 3.235 125 R HA 0.104 4.443 4.340 -0.002 0.000 0.232 125 R C 0.809 176.937 176.300 -0.287 0.000 1.475 125 R CA -0.299 55.524 56.100 -0.461 0.000 1.405 125 R CB -0.204 29.946 30.300 -0.250 0.000 1.266 125 R HN 0.254 nan 8.270 nan 0.000 0.650 126 W N 0.873 122.170 121.300 -0.006 0.000 2.333 126 W HA -0.210 4.450 4.660 -0.000 0.000 0.316 126 W C 1.323 177.851 176.519 0.016 0.000 1.215 126 W CA 0.514 57.865 57.345 0.009 0.000 1.278 126 W CB -0.098 29.378 29.460 0.026 0.000 1.154 126 W HN 0.379 nan 8.180 nan 0.000 0.486 127 D N 0.150 120.679 120.400 0.216 0.000 2.144 127 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 127 D C 1.792 178.140 176.300 0.081 0.000 0.978 127 D CA 1.467 55.548 54.000 0.134 0.000 0.833 127 D CB -0.519 40.339 40.800 0.097 0.000 0.961 127 D HN 0.331 nan 8.370 nan 0.000 0.470 128 E N 0.530 120.757 120.200 0.045 0.000 2.072 128 E HA -0.052 4.297 4.350 -0.002 0.000 0.191 128 E C 2.106 178.721 176.600 0.025 0.000 0.985 128 E CA 0.928 57.338 56.400 0.016 0.000 0.801 128 E CB -0.037 29.652 29.700 -0.019 0.000 0.750 128 E HN 0.188 nan 8.360 nan 0.000 0.452 129 A N 1.493 124.333 122.820 0.034 0.000 1.933 129 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 129 A C 2.395 180.024 177.584 0.076 0.000 1.175 129 A CA 1.614 53.670 52.037 0.032 0.000 0.628 129 A CB -0.670 18.336 19.000 0.009 0.000 0.814 129 A HN 0.291 nan 8.150 nan 0.000 0.444 130 A N -0.654 122.237 122.820 0.118 0.000 1.940 130 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 130 A C 2.245 179.876 177.584 0.079 0.000 1.176 130 A CA 1.867 53.988 52.037 0.140 0.000 0.631 130 A CB -0.857 18.233 19.000 0.150 0.000 0.814 130 A HN 0.377 nan 8.150 nan 0.000 0.446 131 V N 0.807 120.748 119.914 0.045 0.000 2.307 131 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 131 V C 2.471 178.561 176.094 -0.007 0.000 1.045 131 V CA 2.049 64.348 62.300 -0.001 0.000 1.024 131 V CB -0.818 31.005 31.823 0.001 0.000 0.651 131 V HN 0.740 nan 8.190 nan 0.000 0.449 132 N N 0.107 118.823 118.700 0.026 0.000 2.166 132 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 132 N C 1.896 177.469 175.510 0.104 0.000 1.019 132 N CA 1.308 54.382 53.050 0.039 0.000 0.856 132 N CB -0.042 38.468 38.487 0.038 0.000 0.993 132 N HN 0.413 nan 8.380 nan 0.000 0.426 133 L N 0.836 122.165 121.223 0.176 0.000 2.083 133 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 133 L C 2.531 179.613 176.870 0.353 0.000 1.083 133 L CA 1.171 56.243 54.840 0.387 0.000 0.752 133 L CB -0.394 41.933 42.059 0.446 0.000 0.899 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 A N -0.407 122.420 122.820 0.011 0.000 2.067 134 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 134 A C 1.327 178.732 177.584 -0.299 0.000 1.158 134 A CA 0.898 52.650 52.037 -0.476 0.000 0.661 134 A CB -0.296 18.240 19.000 -0.774 0.000 0.801 134 A HN 0.280 nan 8.150 nan 0.000 0.452 135 K N 1.699 122.059 120.400 -0.067 0.000 2.307 135 K HA 0.258 4.577 4.320 -0.002 0.000 0.240 135 K C -0.615 176.016 176.600 0.052 0.000 1.214 135 K CA 0.218 56.492 56.287 -0.022 0.000 1.149 135 K CB -0.079 32.405 32.500 -0.027 0.000 1.668 135 K HN 0.512 nan 8.250 nan 0.000 0.314 136 S N -1.085 114.705 115.700 0.151 0.000 2.596 136 S HA 0.290 4.759 4.470 -0.002 0.000 0.270 136 S C 0.529 175.291 174.600 0.270 0.000 1.155 136 S CA -1.166 57.155 58.200 0.201 0.000 0.827 136 S CB 1.947 65.395 63.200 0.413 0.000 1.130 136 S HN 0.467 nan 8.310 nan 0.000 0.467 137 R N -0.326 120.311 120.500 0.228 0.000 2.096 137 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 137 R C 1.877 178.369 176.300 0.319 0.000 1.127 137 R CA 1.947 58.181 56.100 0.223 0.000 0.968 137 R CB -0.478 29.930 30.300 0.180 0.000 0.861 137 R HN 0.798 nan 8.270 nan 0.000 0.440 138 W N 0.761 122.207 121.300 0.244 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.320 138 W C 1.856 178.515 176.519 0.233 0.000 1.241 138 W CA 2.010 59.513 57.345 0.264 0.000 1.264 138 W CB -1.040 28.660 29.460 0.399 0.000 1.154 138 W HN 0.200 nan 8.180 nan 0.000 0.483 139 Y N 1.578 121.882 120.300 0.007 0.000 2.181 139 Y HA -0.232 4.317 4.550 -0.001 0.000 0.288 139 Y C 2.182 178.000 175.900 -0.137 0.000 1.146 139 Y CA 2.729 60.667 58.100 -0.271 0.000 1.164 139 Y CB -0.974 37.425 38.460 -0.101 0.000 0.982 139 Y HN 0.037 nan 8.280 nan 0.000 0.515 140 N N -0.623 118.137 118.700 0.101 0.000 2.244 140 N HA -0.172 4.567 4.740 -0.002 0.000 0.183 140 N C 1.641 177.115 175.510 -0.060 0.000 1.016 140 N CA 1.288 54.350 53.050 0.020 0.000 0.866 140 N CB -0.050 38.502 38.487 0.108 0.000 0.980 140 N HN 0.367 nan 8.380 nan 0.000 0.430 141 Q N -0.550 119.234 119.800 -0.026 0.000 2.165 141 Q HA 0.068 4.407 4.340 -0.002 0.000 0.197 141 Q C 0.552 176.505 176.000 -0.079 0.000 0.952 141 Q CA 1.108 56.897 55.803 -0.022 0.000 0.848 141 Q CB 0.059 28.831 28.738 0.056 0.000 0.931 141 Q HN 0.431 nan 8.270 nan 0.000 0.470 142 T N -1.829 112.637 114.554 -0.148 0.000 3.504 142 T HA 0.286 4.635 4.350 -0.002 0.000 0.286 142 T C -2.305 172.175 174.700 -0.367 0.000 1.530 142 T CA -1.538 60.455 62.100 -0.177 0.000 1.652 142 T CB 1.200 70.034 68.868 -0.057 0.000 0.895 142 T HN -0.106 nan 8.240 nan 0.000 0.674 143 P HA -0.127 nan 4.420 nan 0.000 0.215 143 P C 1.344 178.364 177.300 -0.467 0.000 1.157 143 P CA 1.190 63.886 63.100 -0.674 0.000 0.868 143 P CB 0.178 31.528 31.700 -0.584 0.000 0.788 144 N N -0.312 118.216 118.700 -0.287 0.000 2.120 144 N HA -0.157 4.582 4.740 -0.002 0.000 0.188 144 N C 2.017 177.420 175.510 -0.178 0.000 1.024 144 N CA 1.005 53.935 53.050 -0.201 0.000 0.852 144 N CB -0.696 37.707 38.487 -0.140 0.000 1.003 144 N HN 0.207 nan 8.380 nan 0.000 0.424 145 R N 0.832 121.239 120.500 -0.155 0.000 2.066 145 R HA 0.025 4.364 4.340 -0.002 0.000 0.232 145 R C 2.067 178.317 176.300 -0.083 0.000 1.131 145 R CA 1.271 57.333 56.100 -0.065 0.000 0.955 145 R CB -0.226 30.094 30.300 0.033 0.000 0.851 145 R HN 0.148 nan 8.270 nan 0.000 0.432 146 A N 1.348 123.961 122.820 -0.345 0.000 1.908 146 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 146 A C 2.047 179.487 177.584 -0.240 0.000 1.181 146 A CA 1.737 53.355 52.037 -0.698 0.000 0.627 146 A CB -0.407 17.747 19.000 -1.410 0.000 0.818 146 A HN 0.355 nan 8.150 nan 0.000 0.445 147 K N -0.823 119.476 120.400 -0.169 0.000 2.057 147 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 147 K C 2.376 178.971 176.600 -0.007 0.000 1.049 147 K CA 1.474 57.748 56.287 -0.021 0.000 0.931 147 K CB -0.172 32.296 32.500 -0.054 0.000 0.714 147 K HN 0.406 nan 8.250 nan 0.000 0.440 148 R N 0.193 120.652 120.500 -0.069 0.000 2.081 148 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 148 R C 2.270 178.620 176.300 0.083 0.000 1.131 148 R CA 1.227 57.256 56.100 -0.118 0.000 0.960 148 R CB -0.342 29.729 30.300 -0.381 0.000 0.856 148 R HN 0.031 nan 8.270 nan 0.000 0.436 149 V N 1.326 121.346 119.914 0.176 0.000 2.358 149 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 149 V C 2.250 178.453 176.094 0.182 0.000 1.047 149 V CA 1.652 64.080 62.300 0.213 0.000 1.035 149 V CB -0.339 31.735 31.823 0.418 0.000 0.658 149 V HN 0.256 nan 8.190 nan 0.000 0.452 150 I N -0.084 120.667 120.570 0.300 0.000 2.179 150 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 150 I C 2.557 178.812 176.117 0.230 0.000 1.088 150 I CA 1.897 63.415 61.300 0.363 0.000 1.357 150 I CB -0.649 37.533 38.000 0.303 0.000 1.051 150 I HN 0.294 nan 8.210 nan 0.000 0.409 151 T N 0.069 114.698 114.554 0.125 0.000 2.759 151 T HA -0.189 4.160 4.350 -0.002 0.000 0.269 151 T C 1.882 176.595 174.700 0.021 0.000 1.042 151 T CA 2.063 64.204 62.100 0.068 0.000 1.140 151 T CB -0.375 68.513 68.868 0.034 0.000 0.864 151 T HN 0.408 nan 8.240 nan 0.000 0.455 152 T N 1.430 115.979 114.554 -0.009 0.000 2.684 152 T HA -0.038 4.311 4.350 -0.002 0.000 0.267 152 T C 1.618 176.189 174.700 -0.215 0.000 1.036 152 T CA 1.184 63.190 62.100 -0.156 0.000 1.148 152 T CB -0.593 68.150 68.868 -0.207 0.000 0.863 152 T HN 0.403 nan 8.240 nan 0.000 0.436 153 F N 0.837 120.736 119.950 -0.085 0.000 2.186 153 F HA 0.002 4.528 4.527 -0.001 0.000 0.299 153 F C 2.862 178.545 175.800 -0.195 0.000 1.090 153 F CA 0.739 58.663 58.000 -0.127 0.000 1.307 153 F CB -0.082 38.949 39.000 0.051 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N 0.123 120.717 120.500 0.158 0.000 2.066 154 R HA -0.146 4.193 4.340 -0.002 0.000 0.232 154 R C 2.214 178.452 176.300 -0.104 0.000 1.131 154 R CA 1.991 58.149 56.100 0.096 0.000 0.955 154 R CB -0.449 29.929 30.300 0.130 0.000 0.851 154 R HN 0.334 nan 8.270 nan 0.000 0.432 155 T N -4.183 110.290 114.554 -0.134 0.000 3.037 155 T HA 0.162 4.511 4.350 -0.002 0.000 0.251 155 T C 1.311 175.831 174.700 -0.300 0.000 1.079 155 T CA 0.625 62.618 62.100 -0.179 0.000 1.067 155 T CB 0.657 69.468 68.868 -0.095 0.000 0.948 155 T HN 0.408 nan 8.240 nan 0.000 0.496 156 G N 1.662 110.221 108.800 -0.401 0.000 2.166 156 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 156 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 156 G C 0.287 174.956 174.900 -0.384 0.000 0.986 156 G CA 0.905 45.738 45.100 -0.445 0.000 0.683 156 G HN 1.260 nan 8.290 nan 0.000 0.527 157 T N -4.449 109.914 114.554 -0.318 0.000 2.888 157 T HA 0.577 4.926 4.350 -0.002 0.000 0.288 157 T C 0.305 174.869 174.700 -0.227 0.000 1.063 157 T CA -0.477 61.472 62.100 -0.252 0.000 1.010 157 T CB 1.342 70.162 68.868 -0.080 0.000 1.214 157 T HN 0.310 nan 8.240 nan 0.000 0.533 158 W N 0.412 121.710 121.300 -0.004 0.000 3.325 158 W HA 0.261 4.920 4.660 -0.001 0.000 0.370 158 W C 0.850 177.428 176.519 0.097 0.000 1.169 158 W CA -0.606 56.771 57.345 0.054 0.000 1.874 158 W CB -0.140 29.331 29.460 0.019 0.000 1.076 158 W HN 0.718 nan 8.180 nan 0.000 0.684 159 D N 1.140 121.664 120.400 0.208 0.000 2.149 159 D HA -0.259 4.380 4.640 -0.002 0.000 0.194 159 D C 2.221 178.590 176.300 0.115 0.000 1.001 159 D CA 1.999 56.077 54.000 0.131 0.000 0.849 159 D CB -0.688 40.150 40.800 0.063 0.000 0.939 159 D HN 0.227 nan 8.370 nan 0.000 0.449 160 A N -0.472 122.413 122.820 0.109 0.000 2.070 160 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 160 A C 1.461 178.933 177.584 -0.187 0.000 1.159 160 A CA 0.954 52.963 52.037 -0.047 0.000 0.656 160 A CB -0.636 18.290 19.000 -0.123 0.000 0.800 160 A HN 0.321 nan 8.150 nan 0.000 0.453 161 Y N -0.615 119.744 120.300 0.097 0.000 2.458 161 Y HA 0.251 4.800 4.550 -0.002 0.000 0.256 161 Y C 1.023 176.945 175.900 0.036 0.000 1.159 161 Y CA -0.006 58.137 58.100 0.072 0.000 1.261 161 Y CB 0.342 38.865 38.460 0.105 0.000 1.119 161 Y HN 0.122 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.341 56.287 0.090 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543