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 1qug_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGVTG 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 0.000 175.784 176.300 -0.859 0.000 1.140 1 M CA 0.000 54.741 55.300 -0.931 0.000 0.988 1 M CB 0.000 31.599 32.600 -1.669 0.000 1.302 2 N N 1.866 120.134 118.700 -0.721 0.000 3.020 2 N HA 0.439 5.179 4.740 -0.001 0.000 0.248 2 N C -0.253 175.121 175.510 -0.226 0.000 1.480 2 N CA -0.646 52.226 53.050 -0.297 0.000 0.874 2 N CB 0.270 38.731 38.487 -0.044 0.000 1.433 2 N HN 0.609 nan 8.380 nan 0.000 0.530 3 I N -0.182 120.369 120.570 -0.032 0.000 2.286 3 I HA 0.043 4.213 4.170 -0.001 0.000 0.248 3 I C 1.178 177.164 176.117 -0.217 0.000 1.115 3 I CA 1.356 62.581 61.300 -0.125 0.000 1.392 3 I CB -0.545 37.347 38.000 -0.181 0.000 1.065 3 I HN 0.596 nan 8.210 nan 0.000 0.418 4 F N 1.097 120.973 119.950 -0.123 0.000 2.102 4 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 4 F C 2.530 178.369 175.800 0.066 0.000 1.105 4 F CA 2.025 59.991 58.000 -0.057 0.000 1.239 4 F CB -0.752 38.202 39.000 -0.077 0.000 0.991 4 F HN 0.115 nan 8.300 nan 0.000 0.474 5 E N -0.196 120.077 120.200 0.122 0.000 2.077 5 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 5 E C 2.199 178.761 176.600 -0.064 0.000 0.989 5 E CA 1.360 57.763 56.400 0.005 0.000 0.800 5 E CB -0.283 29.341 29.700 -0.127 0.000 0.746 5 E HN 0.415 nan 8.360 nan 0.000 0.452 6 M N 0.711 120.193 119.600 -0.196 0.000 2.065 6 M HA -0.225 4.254 4.480 -0.001 0.000 0.259 6 M C 2.160 178.405 176.300 -0.091 0.000 1.071 6 M CA 1.656 56.778 55.300 -0.297 0.000 1.109 6 M CB -0.087 32.291 32.600 -0.370 0.000 1.313 6 M HN 0.116 nan 8.290 nan 0.000 0.408 7 L N -0.290 120.883 121.223 -0.084 0.000 2.131 7 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 7 L C 2.609 179.459 176.870 -0.034 0.000 1.092 7 L CA 1.357 56.153 54.840 -0.074 0.000 0.759 7 L CB -0.623 41.307 42.059 -0.214 0.000 0.903 7 L HN 0.389 nan 8.230 nan 0.000 0.435 8 R N 0.523 121.039 120.500 0.026 0.000 2.152 8 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 8 R C 2.025 178.305 176.300 -0.033 0.000 1.117 8 R CA 1.362 57.414 56.100 -0.080 0.000 0.981 8 R CB -0.247 30.043 30.300 -0.017 0.000 0.870 8 R HN 0.304 nan 8.270 nan 0.000 0.451 9 I N 0.180 120.768 120.570 0.031 0.000 2.277 9 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 9 I C 1.364 177.530 176.117 0.082 0.000 1.094 9 I CA 1.173 62.515 61.300 0.070 0.000 1.393 9 I CB -0.134 37.958 38.000 0.154 0.000 1.078 9 I HN 0.167 nan 8.210 nan 0.000 0.417 10 D N 0.495 120.973 120.400 0.129 0.000 2.219 10 D HA -0.133 4.506 4.640 -0.001 0.000 0.205 10 D C 1.893 178.245 176.300 0.088 0.000 0.970 10 D CA 1.055 55.131 54.000 0.126 0.000 0.851 10 D CB 0.031 40.940 40.800 0.181 0.000 0.943 10 D HN 0.358 nan 8.370 nan 0.000 0.488 11 E N -0.193 120.040 120.200 0.055 0.000 2.447 11 E HA 0.239 4.588 4.350 -0.001 0.000 0.204 11 E C 1.297 177.912 176.600 0.026 0.000 0.977 11 E CA 0.341 56.788 56.400 0.077 0.000 0.950 11 E CB 1.126 30.885 29.700 0.099 0.000 0.975 11 E HN 0.173 nan 8.360 nan 0.000 0.496 12 G N 1.719 110.503 108.800 -0.027 0.000 2.782 12 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.228 12 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.228 12 G C -1.048 173.802 174.900 -0.084 0.000 1.372 12 G CA -0.173 44.891 45.100 -0.061 0.000 0.862 12 G HN 0.157 nan 8.290 nan 0.000 0.547 13 L N -0.071 121.099 121.223 -0.088 0.000 2.476 13 L HA 0.901 5.240 4.340 -0.001 0.000 0.269 13 L C -0.255 176.578 176.870 -0.062 0.000 0.965 13 L CA -0.860 53.940 54.840 -0.066 0.000 0.845 13 L CB 1.709 43.728 42.059 -0.067 0.000 1.259 13 L HN 0.869 nan 8.230 nan 0.000 0.403 14 R N 5.526 126.024 120.500 -0.005 0.000 2.533 14 R HA 0.468 4.807 4.340 -0.001 0.000 0.288 14 R C -0.137 176.226 176.300 0.104 0.000 1.039 14 R CA -0.705 55.389 56.100 -0.010 0.000 0.909 14 R CB 1.856 32.044 30.300 -0.187 0.000 1.195 14 R HN 0.720 nan 8.270 nan 0.000 0.438 15 L N 1.300 122.564 121.223 0.068 0.000 2.591 15 L HA 0.152 4.491 4.340 -0.001 0.000 0.228 15 L C 0.513 177.438 176.870 0.092 0.000 1.133 15 L CA 0.455 55.341 54.840 0.077 0.000 0.880 15 L CB -0.210 41.874 42.059 0.042 0.000 1.033 15 L HN 0.380 nan 8.230 nan 0.000 0.450 16 K N 0.624 121.100 120.400 0.127 0.000 2.318 16 K HA 0.450 4.769 4.320 -0.001 0.000 0.249 16 K C -0.238 176.486 176.600 0.207 0.000 0.942 16 K CA -0.614 55.748 56.287 0.125 0.000 0.808 16 K CB 1.459 34.015 32.500 0.093 0.000 1.189 16 K HN -0.127 nan 8.250 nan 0.000 0.428 17 I N 4.561 125.213 120.570 0.136 0.000 2.880 17 I HA -0.011 4.158 4.170 -0.001 0.000 0.296 17 I C -0.072 176.201 176.117 0.261 0.000 1.220 17 I CA 0.533 61.913 61.300 0.132 0.000 1.435 17 I CB -0.265 37.747 38.000 0.020 0.000 1.339 17 I HN 0.747 nan 8.210 nan 0.000 0.583 18 Y N 3.800 124.204 120.300 0.174 0.000 2.728 18 Y HA 0.633 5.182 4.550 -0.002 0.000 0.330 18 Y C -1.307 174.712 175.900 0.199 0.000 1.234 18 Y CA -1.525 56.676 58.100 0.170 0.000 1.070 18 Y CB 1.017 39.536 38.460 0.098 0.000 1.300 18 Y HN 0.258 nan 8.280 nan 0.000 0.467 19 K N 1.986 122.550 120.400 0.273 0.000 2.182 19 K HA 0.245 4.565 4.320 -0.001 0.000 0.262 19 K C -1.073 175.616 176.600 0.148 0.000 0.957 19 K CA -0.869 55.447 56.287 0.049 0.000 0.842 19 K CB 1.492 33.949 32.500 -0.072 0.000 1.099 19 K HN 0.813 nan 8.250 nan 0.000 0.438 20 D N 0.508 120.921 120.400 0.022 0.000 2.425 20 D HA -0.062 4.577 4.640 -0.001 0.000 0.274 20 D C 1.130 177.442 176.300 0.020 0.000 1.242 20 D CA -0.197 53.868 54.000 0.107 0.000 1.060 20 D CB -0.057 40.800 40.800 0.094 0.000 1.112 20 D HN 0.549 nan 8.370 nan 0.000 0.561 21 T N -3.221 111.353 114.554 0.034 0.000 3.007 21 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 21 T C 1.017 175.654 174.700 -0.105 0.000 1.107 21 T CA 0.757 62.848 62.100 -0.014 0.000 1.118 21 T CB -0.212 68.665 68.868 0.015 0.000 0.889 21 T HN 0.369 nan 8.240 nan 0.000 0.506 22 E N 0.886 120.961 120.200 -0.208 0.000 2.479 22 E HA 0.244 4.593 4.350 -0.001 0.000 0.193 22 E C 1.615 177.803 176.600 -0.686 0.000 1.049 22 E CA 0.507 56.634 56.400 -0.454 0.000 0.870 22 E CB 0.066 29.408 29.700 -0.597 0.000 0.944 22 E HN 0.733 nan 8.360 nan 0.000 0.492 23 G N 1.192 109.722 108.800 -0.451 0.000 2.143 23 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.249 23 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.249 23 G C -0.027 174.615 174.900 -0.429 0.000 0.981 23 G CA 0.157 45.030 45.100 -0.378 0.000 0.665 23 G HN 0.310 nan 8.290 nan 0.000 0.528 24 Y N -0.714 119.469 120.300 -0.195 0.000 2.320 24 Y HA 0.548 5.097 4.550 -0.002 0.000 0.324 24 Y C 0.994 176.742 175.900 -0.252 0.000 1.190 24 Y CA -1.312 56.642 58.100 -0.243 0.000 1.215 24 Y CB 0.751 39.141 38.460 -0.118 0.000 1.221 24 Y HN 0.155 nan 8.280 nan 0.000 0.486 25 Y N 1.868 122.240 120.300 0.119 0.000 2.569 25 Y HA 0.142 4.691 4.550 -0.002 0.000 0.332 25 Y C 0.405 176.233 175.900 -0.121 0.000 1.120 25 Y CA 0.107 58.188 58.100 -0.032 0.000 1.416 25 Y CB 0.428 38.882 38.460 -0.009 0.000 1.210 25 Y HN 0.556 nan 8.280 nan 0.000 0.528 26 T N 4.635 119.107 114.554 -0.136 0.000 2.887 26 T HA 0.713 5.062 4.350 -0.001 0.000 0.292 26 T C -1.203 173.237 174.700 -0.434 0.000 1.087 26 T CA -0.768 61.128 62.100 -0.339 0.000 1.009 26 T CB 2.301 70.810 68.868 -0.599 0.000 1.203 26 T HN 0.532 nan 8.240 nan 0.000 0.518 27 I N -0.975 119.521 120.570 -0.123 0.000 3.149 27 I HA 0.557 4.726 4.170 -0.001 0.000 0.310 27 I C 0.581 176.864 176.117 0.276 0.000 1.343 27 I CA 0.382 61.758 61.300 0.128 0.000 0.955 27 I CB 1.500 39.569 38.000 0.115 0.000 1.309 27 I HN 0.929 nan 8.210 nan 0.000 0.478 28 G N 3.978 112.949 108.800 0.285 0.000 2.561 28 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.289 28 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.289 28 G C -0.082 174.924 174.900 0.177 0.000 1.169 28 G CA 0.433 45.645 45.100 0.187 0.000 0.980 28 G HN 0.779 nan 8.290 nan 0.000 0.550 29 I N 2.680 123.312 120.570 0.102 0.000 2.395 29 I HA 0.475 4.644 4.170 -0.001 0.000 0.282 29 I C 1.400 177.659 176.117 0.237 0.000 1.107 29 I CA 0.707 61.993 61.300 -0.023 0.000 1.210 29 I CB 0.366 38.028 38.000 -0.563 0.000 1.456 29 I HN 1.714 nan 8.210 nan 0.000 0.504 30 G N 3.271 112.264 108.800 0.323 0.000 2.258 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.274 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.274 30 G C 0.211 175.254 174.900 0.237 0.000 1.021 30 G CA 0.207 45.521 45.100 0.357 0.000 0.798 30 G HN 0.777 nan 8.290 nan 0.000 0.507 31 H N -0.479 118.677 119.070 0.143 0.000 2.864 31 H HA 0.488 5.044 4.556 -0.001 0.000 0.281 31 H C 0.688 176.007 175.328 -0.015 0.000 1.093 31 H CA -0.855 55.223 56.048 0.050 0.000 1.453 31 H CB 0.476 30.289 29.762 0.085 0.000 1.462 31 H HN 0.322 nan 8.280 nan 0.000 0.480 32 L N 5.969 126.925 121.223 -0.445 0.000 2.462 32 L HA 0.062 4.401 4.340 -0.001 0.000 0.272 32 L C -0.258 176.449 176.870 -0.271 0.000 1.166 32 L CA 0.510 55.179 54.840 -0.286 0.000 0.880 32 L CB 0.173 42.082 42.059 -0.251 0.000 1.142 32 L HN 0.874 nan 8.230 nan 0.000 0.473 33 L N 3.188 124.368 121.223 -0.071 0.000 2.269 33 L HA 0.275 4.614 4.340 -0.001 0.000 0.200 33 L C 0.846 177.702 176.870 -0.023 0.000 1.069 33 L CA 0.742 55.583 54.840 0.001 0.000 0.804 33 L CB -0.073 42.023 42.059 0.062 0.000 0.987 33 L HN 0.796 nan 8.230 nan 0.000 0.468 34 T N -1.754 112.795 114.554 -0.008 0.000 2.886 34 T HA 0.240 4.589 4.350 -0.001 0.000 0.330 34 T C -0.556 174.087 174.700 -0.095 0.000 1.488 34 T CA -0.639 61.440 62.100 -0.036 0.000 1.054 34 T CB 1.560 70.445 68.868 0.027 0.000 1.348 34 T HN 0.002 nan 8.240 nan 0.000 0.489 35 K N 1.186 121.458 120.400 -0.213 0.000 2.374 35 K HA 0.247 4.566 4.320 -0.001 0.000 0.196 35 K C 0.824 177.383 176.600 -0.068 0.000 1.023 35 K CA -0.121 55.922 56.287 -0.405 0.000 1.103 35 K CB 0.485 32.593 32.500 -0.654 0.000 0.848 35 K HN 0.471 nan 8.250 nan 0.000 0.528 36 S N 2.129 117.840 115.700 0.018 0.000 2.564 36 S HA 0.109 4.579 4.470 -0.001 0.000 0.278 36 S C -1.696 173.016 174.600 0.186 0.000 1.333 36 S CA -1.349 56.901 58.200 0.083 0.000 1.048 36 S CB 0.654 63.895 63.200 0.068 0.000 0.900 36 S HN -0.014 nan 8.310 nan 0.000 0.505 37 P HA 0.078 nan 4.420 nan 0.000 0.245 37 P C 0.068 177.546 177.300 0.297 0.000 1.212 37 P CA 0.156 63.359 63.100 0.172 0.000 0.774 37 P CB -0.122 31.635 31.700 0.095 0.000 0.999 38 S N 0.550 116.398 115.700 0.245 0.000 2.430 38 S HA 0.192 4.661 4.470 -0.001 0.000 0.289 38 S C 1.028 175.673 174.600 0.074 0.000 1.143 38 S CA -0.736 57.564 58.200 0.166 0.000 1.067 38 S CB 0.245 63.488 63.200 0.071 0.000 0.964 38 S HN -0.123 nan 8.310 nan 0.000 0.485 39 L N 5.798 127.006 121.223 -0.024 0.000 2.187 39 L HA -0.057 4.282 4.340 -0.001 0.000 0.213 39 L C 1.799 178.521 176.870 -0.246 0.000 1.100 39 L CA 1.856 56.464 54.840 -0.385 0.000 0.765 39 L CB -0.652 41.273 42.059 -0.223 0.000 0.904 39 L HN 0.758 nan 8.230 nan 0.000 0.437 40 N N -0.214 118.422 118.700 -0.108 0.000 2.354 40 N HA -0.054 4.685 4.740 -0.001 0.000 0.179 40 N C 1.812 177.278 175.510 -0.073 0.000 1.021 40 N CA 1.097 54.099 53.050 -0.080 0.000 0.887 40 N CB -0.148 38.315 38.487 -0.040 0.000 0.974 40 N HN 0.505 nan 8.380 nan 0.000 0.437 41 A N 1.763 124.549 122.820 -0.057 0.000 1.877 41 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 41 A C 2.487 180.036 177.584 -0.058 0.000 1.186 41 A CA 1.784 53.801 52.037 -0.034 0.000 0.620 41 A CB -0.805 18.198 19.000 0.004 0.000 0.822 41 A HN 0.297 nan 8.150 nan 0.000 0.443 42 A N 0.015 122.761 122.820 -0.124 0.000 1.892 42 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 42 A C 2.103 179.613 177.584 -0.123 0.000 1.188 42 A CA 2.066 54.007 52.037 -0.160 0.000 0.631 42 A CB -0.533 18.200 19.000 -0.444 0.000 0.822 42 A HN 0.568 nan 8.150 nan 0.000 0.447 43 K N -0.465 119.850 120.400 -0.142 0.000 2.147 43 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 43 K C 2.429 178.998 176.600 -0.051 0.000 1.049 43 K CA 1.291 57.525 56.287 -0.089 0.000 0.936 43 K CB -0.211 32.240 32.500 -0.081 0.000 0.722 43 K HN 0.457 nan 8.250 nan 0.000 0.446 44 S N 0.998 116.669 115.700 -0.048 0.000 2.355 44 S HA -0.147 4.322 4.470 -0.001 0.000 0.222 44 S C 1.831 176.421 174.600 -0.017 0.000 1.031 44 S CA 1.118 59.301 58.200 -0.028 0.000 0.993 44 S CB -0.077 63.109 63.200 -0.024 0.000 0.859 44 S HN 0.187 nan 8.310 nan 0.000 0.453 45 E N 0.865 121.056 120.200 -0.015 0.000 2.153 45 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 45 E C 2.048 178.656 176.600 0.014 0.000 0.988 45 E CA 0.783 57.186 56.400 0.005 0.000 0.811 45 E CB -0.563 29.146 29.700 0.016 0.000 0.746 45 E HN 0.469 nan 8.360 nan 0.000 0.466 46 L N 1.822 123.046 121.223 0.001 0.000 1.994 46 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 46 L C 1.565 178.430 176.870 -0.008 0.000 1.071 46 L CA 1.934 56.775 54.840 0.002 0.000 0.745 46 L CB -0.491 41.562 42.059 -0.010 0.000 0.892 46 L HN -0.104 nan 8.230 nan 0.000 0.431 47 D N -0.381 120.012 120.400 -0.012 0.000 2.178 47 D HA -0.229 4.410 4.640 -0.001 0.000 0.201 47 D C 2.119 178.414 176.300 -0.008 0.000 0.980 47 D CA 1.337 55.330 54.000 -0.011 0.000 0.842 47 D CB -0.074 40.718 40.800 -0.012 0.000 0.948 47 D HN 0.428 nan 8.370 nan 0.000 0.472 48 K N 0.692 121.089 120.400 -0.005 0.000 2.097 48 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 48 K C 1.929 178.529 176.600 -0.001 0.000 1.049 48 K CA 1.305 57.591 56.287 -0.001 0.000 0.933 48 K CB -0.008 32.494 32.500 0.003 0.000 0.717 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 0.881 123.701 122.820 -0.001 0.000 1.968 49 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 49 A C 1.883 179.449 177.584 -0.031 0.000 1.169 49 A CA 0.991 53.021 52.037 -0.013 0.000 0.638 49 A CB -0.234 18.752 19.000 -0.023 0.000 0.812 49 A HN 0.318 nan 8.150 nan 0.000 0.446 50 I N -1.584 118.969 120.570 -0.028 0.000 3.228 50 I HA 0.128 4.297 4.170 -0.001 0.000 0.279 50 I C 1.801 177.910 176.117 -0.014 0.000 1.221 50 I CA 1.296 62.582 61.300 -0.025 0.000 1.458 50 I CB -1.287 36.700 38.000 -0.021 0.000 1.105 50 I HN 0.495 nan 8.210 nan 0.000 0.445 51 G N 2.747 111.541 108.800 -0.010 0.000 2.141 51 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 51 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 51 G C 0.389 175.286 174.900 -0.006 0.000 0.982 51 G CA 0.468 45.565 45.100 -0.006 0.000 0.662 51 G HN 0.591 nan 8.290 nan 0.000 0.527 52 R N -1.977 118.519 120.500 -0.007 0.000 2.741 52 R HA 0.507 4.847 4.340 -0.001 0.000 0.274 52 R C -1.187 175.109 176.300 -0.007 0.000 1.029 52 R CA -0.880 55.217 56.100 -0.006 0.000 0.880 52 R CB 0.120 30.418 30.300 -0.004 0.000 1.264 52 R HN 0.030 nan 8.270 nan 0.000 0.465 53 N N 0.410 119.106 118.700 -0.006 0.000 2.415 53 N HA 0.076 4.815 4.740 -0.001 0.000 0.250 53 N C 0.528 176.034 175.510 -0.006 0.000 1.127 53 N CA 0.192 53.237 53.050 -0.007 0.000 0.945 53 N CB 1.300 39.784 38.487 -0.006 0.000 1.196 53 N HN 0.665 nan 8.380 nan 0.000 0.499 54 T N 0.229 114.778 114.554 -0.008 0.000 3.044 54 T HA 0.037 4.386 4.350 -0.001 0.000 0.255 54 T C 0.888 175.585 174.700 -0.005 0.000 1.073 54 T CA 0.183 62.279 62.100 -0.005 0.000 1.125 54 T CB -0.171 68.694 68.868 -0.005 0.000 0.908 54 T HN 0.563 nan 8.240 nan 0.000 0.480 55 N N 0.986 119.680 118.700 -0.010 0.000 2.747 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 55 N C 0.896 176.400 175.510 -0.010 0.000 1.107 55 N CA 1.482 54.525 53.050 -0.011 0.000 0.707 55 N CB -1.655 36.829 38.487 -0.006 0.000 1.054 55 N HN 1.220 nan 8.380 nan 0.000 0.555 56 G N -2.546 106.246 108.800 -0.014 0.000 2.153 56 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.252 56 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.252 56 G C -0.068 174.840 174.900 0.014 0.000 0.994 56 G CA 0.459 45.554 45.100 -0.009 0.000 0.698 56 G HN 0.963 nan 8.290 nan 0.000 0.521 57 V N 1.025 120.946 119.914 0.013 0.000 2.789 57 V HA 0.823 4.942 4.120 -0.001 0.000 0.311 57 V C 0.320 176.426 176.094 0.020 0.000 1.073 57 V CA -0.357 61.957 62.300 0.023 0.000 0.921 57 V CB 2.049 33.884 31.823 0.020 0.000 1.009 57 V HN 0.805 nan 8.190 nan 0.000 0.426 58 I N 0.548 121.134 120.570 0.027 0.000 3.074 58 I HA 0.880 5.049 4.170 -0.001 0.000 0.310 58 I C 0.141 176.271 176.117 0.022 0.000 1.153 58 I CA -0.618 60.694 61.300 0.021 0.000 0.993 58 I CB 2.484 40.496 38.000 0.020 0.000 1.237 58 I HN 0.663 nan 8.210 nan 0.000 0.443 59 T N -0.778 113.786 114.554 0.017 0.000 2.824 59 T HA 0.341 4.690 4.350 -0.001 0.000 0.277 59 T C 0.772 175.485 174.700 0.022 0.000 0.975 59 T CA -0.329 61.781 62.100 0.017 0.000 0.966 59 T CB 1.625 70.500 68.868 0.012 0.000 1.054 59 T HN 0.899 nan 8.240 nan 0.000 0.533 60 K N 0.136 120.548 120.400 0.020 0.000 2.009 60 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 60 K C 1.947 178.566 176.600 0.032 0.000 1.049 60 K CA 1.870 58.171 56.287 0.023 0.000 0.929 60 K CB -0.338 32.172 32.500 0.016 0.000 0.714 60 K HN 0.667 nan 8.250 nan 0.000 0.440 61 D N 0.463 120.878 120.400 0.025 0.000 2.106 61 D HA -0.202 4.437 4.640 -0.001 0.000 0.191 61 D C 1.806 178.128 176.300 0.036 0.000 0.997 61 D CA 1.460 55.476 54.000 0.027 0.000 0.834 61 D CB 0.019 40.828 40.800 0.016 0.000 0.956 61 D HN 0.341 nan 8.370 nan 0.000 0.448 62 E N 0.349 120.565 120.200 0.026 0.000 2.065 62 E HA -0.226 4.123 4.350 -0.001 0.000 0.201 62 E C 2.100 178.719 176.600 0.033 0.000 1.016 62 E CA 1.261 57.673 56.400 0.020 0.000 0.818 62 E CB -0.094 29.613 29.700 0.011 0.000 0.749 62 E HN 0.212 nan 8.360 nan 0.000 0.453 63 A N 0.933 123.780 122.820 0.045 0.000 1.933 63 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 63 A C 1.891 179.556 177.584 0.135 0.000 1.175 63 A CA 1.578 53.657 52.037 0.069 0.000 0.628 63 A CB -0.430 18.605 19.000 0.059 0.000 0.814 63 A HN 0.219 nan 8.150 nan 0.000 0.444 64 E N -0.744 119.537 120.200 0.135 0.000 2.150 64 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 64 E C 2.040 178.767 176.600 0.213 0.000 0.985 64 E CA 1.230 57.759 56.400 0.214 0.000 0.814 64 E CB -0.060 29.723 29.700 0.137 0.000 0.752 64 E HN 0.693 nan 8.360 nan 0.000 0.466 65 K N 0.950 121.424 120.400 0.124 0.000 2.062 65 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 65 K C 2.095 178.765 176.600 0.116 0.000 1.051 65 K CA 0.552 56.896 56.287 0.095 0.000 0.941 65 K CB 0.049 32.577 32.500 0.046 0.000 0.719 65 K HN 0.050 nan 8.250 nan 0.000 0.440 66 L N 0.391 121.670 121.223 0.093 0.000 2.042 66 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 66 L C 2.448 179.487 176.870 0.280 0.000 1.076 66 L CA 1.176 56.054 54.840 0.063 0.000 0.749 66 L CB -0.536 41.446 42.059 -0.129 0.000 0.893 66 L HN 0.236 nan 8.230 nan 0.000 0.432 67 F N 1.211 121.266 119.950 0.176 0.000 2.146 67 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 67 F C 2.456 178.449 175.800 0.320 0.000 1.096 67 F CA 1.324 59.499 58.000 0.292 0.000 1.275 67 F CB -0.521 38.639 39.000 0.268 0.000 1.008 67 F HN 0.085 nan 8.300 nan 0.000 0.480 68 N N 0.577 119.446 118.700 0.281 0.000 2.104 68 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 68 N C 1.845 177.441 175.510 0.142 0.000 1.024 68 N CA 1.680 54.842 53.050 0.186 0.000 0.853 68 N CB -0.466 38.098 38.487 0.129 0.000 1.008 68 N HN 0.525 nan 8.380 nan 0.000 0.424 69 Q N 0.361 120.248 119.800 0.146 0.000 2.084 69 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 69 Q C 1.186 177.263 176.000 0.128 0.000 0.978 69 Q CA 1.117 56.988 55.803 0.113 0.000 0.844 69 Q CB -0.026 28.770 28.738 0.095 0.000 0.898 69 Q HN 0.330 nan 8.270 nan 0.000 0.426 70 D N -0.048 120.477 120.400 0.208 0.000 2.178 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 70 D C 1.941 178.363 176.300 0.203 0.000 0.980 70 D CA 0.808 54.933 54.000 0.208 0.000 0.842 70 D CB -0.009 40.977 40.800 0.310 0.000 0.948 70 D HN 0.054 nan 8.370 nan 0.000 0.472 71 V N 0.932 120.912 119.914 0.111 0.000 2.358 71 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 71 V C 2.063 178.138 176.094 -0.032 0.000 1.047 71 V CA 1.540 63.797 62.300 -0.073 0.000 1.035 71 V CB -0.359 31.102 31.823 -0.604 0.000 0.658 71 V HN 0.038 nan 8.190 nan 0.000 0.452 72 D N 0.351 120.757 120.400 0.010 0.000 2.104 72 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 72 D C 2.155 178.457 176.300 0.004 0.000 0.994 72 D CA 1.672 55.683 54.000 0.018 0.000 0.830 72 D CB -0.178 40.648 40.800 0.042 0.000 0.959 72 D HN 0.382 nan 8.370 nan 0.000 0.452 73 A N 0.218 123.049 122.820 0.019 0.000 1.933 73 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 73 A C 2.282 179.857 177.584 -0.016 0.000 1.175 73 A CA 2.098 54.135 52.037 0.000 0.000 0.628 73 A CB -0.835 18.167 19.000 0.004 0.000 0.814 73 A HN 0.289 nan 8.150 nan 0.000 0.444 74 A N -0.525 122.298 122.820 0.006 0.000 1.930 74 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 74 A C 2.204 179.758 177.584 -0.050 0.000 1.175 74 A CA 1.633 53.670 52.037 -0.000 0.000 0.627 74 A CB -0.818 18.232 19.000 0.084 0.000 0.815 74 A HN 0.361 nan 8.150 nan 0.000 0.443 75 V N -0.217 119.658 119.914 -0.064 0.000 2.261 75 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 75 V C 2.616 178.610 176.094 -0.168 0.000 1.047 75 V CA 2.383 64.600 62.300 -0.138 0.000 1.015 75 V CB -0.812 30.954 31.823 -0.096 0.000 0.642 75 V HN 0.532 nan 8.190 nan 0.000 0.446 76 R N 0.226 120.667 120.500 -0.097 0.000 2.091 76 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 76 R C 2.448 178.696 176.300 -0.087 0.000 1.136 76 R CA 1.626 57.675 56.100 -0.085 0.000 0.959 76 R CB -1.044 29.228 30.300 -0.047 0.000 0.856 76 R HN 0.600 nan 8.270 nan 0.000 0.437 77 G N 0.710 109.465 108.800 -0.074 0.000 2.476 77 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 77 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 77 G C 1.411 176.260 174.900 -0.085 0.000 1.164 77 G CA 1.155 46.215 45.100 -0.066 0.000 0.768 77 G HN 0.251 nan 8.290 nan 0.000 0.560 78 I N 0.495 120.990 120.570 -0.125 0.000 2.127 78 I HA -0.178 3.991 4.170 -0.001 0.000 0.241 78 I C 2.660 178.676 176.117 -0.169 0.000 1.075 78 I CA 0.965 62.168 61.300 -0.162 0.000 1.334 78 I CB -0.189 37.630 38.000 -0.302 0.000 1.040 78 I HN 0.135 nan 8.210 nan 0.000 0.405 79 L N -0.043 121.056 121.223 -0.207 0.000 2.275 79 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 79 L C 2.184 179.008 176.870 -0.076 0.000 1.119 79 L CA 0.938 55.689 54.840 -0.149 0.000 0.790 79 L CB -0.574 41.403 42.059 -0.136 0.000 0.919 79 L HN 0.206 nan 8.230 nan 0.000 0.443 80 R N -0.086 120.373 120.500 -0.067 0.000 2.310 80 R HA 0.071 4.410 4.340 -0.001 0.000 0.202 80 R C 0.496 176.777 176.300 -0.032 0.000 0.933 80 R CA -0.075 56.001 56.100 -0.041 0.000 1.054 80 R CB -0.226 30.053 30.300 -0.035 0.000 0.985 80 R HN 0.273 nan 8.270 nan 0.000 0.489 81 N N 0.499 119.178 118.700 -0.035 0.000 2.400 81 N HA 0.146 4.885 4.740 -0.001 0.000 0.288 81 N C 0.336 175.840 175.510 -0.009 0.000 1.024 81 N CA 0.027 53.065 53.050 -0.020 0.000 0.894 81 N CB 1.870 40.345 38.487 -0.021 0.000 1.173 81 N HN -0.028 nan 8.380 nan 0.000 0.487 82 A N 4.159 126.977 122.820 -0.003 0.000 2.015 82 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 82 A C 1.759 179.349 177.584 0.010 0.000 1.163 82 A CA 1.136 53.175 52.037 0.004 0.000 0.646 82 A CB -0.030 18.972 19.000 0.003 0.000 0.806 82 A HN 0.666 nan 8.150 nan 0.000 0.448 83 K N -1.091 119.315 120.400 0.011 0.000 2.262 83 K HA 0.161 4.480 4.320 -0.001 0.000 0.200 83 K C 1.380 177.995 176.600 0.026 0.000 1.049 83 K CA 0.438 56.735 56.287 0.017 0.000 0.979 83 K CB -0.259 32.252 32.500 0.019 0.000 0.773 83 K HN 0.376 nan 8.250 nan 0.000 0.474 84 L N 1.420 122.657 121.223 0.022 0.000 2.298 84 L HA 0.102 4.441 4.340 -0.001 0.000 0.209 84 L C 2.307 179.216 176.870 0.065 0.000 1.084 84 L CA 1.265 56.128 54.840 0.038 0.000 0.816 84 L CB -0.508 41.559 42.059 0.014 0.000 0.967 84 L HN 0.068 nan 8.230 nan 0.000 0.460 85 K N 0.245 120.667 120.400 0.037 0.000 2.063 85 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 85 K C -0.687 175.984 176.600 0.117 0.000 1.048 85 K CA 1.534 57.856 56.287 0.060 0.000 0.928 85 K CB -0.739 31.773 32.500 0.020 0.000 0.713 85 K HN 0.203 nan 8.250 nan 0.000 0.442 86 P HA -0.121 nan 4.420 nan 0.000 0.218 86 P C 1.455 178.810 177.300 0.091 0.000 1.149 86 P CA 1.002 64.146 63.100 0.073 0.000 0.817 86 P CB -0.017 31.709 31.700 0.043 0.000 0.785 87 V N -1.136 118.839 119.914 0.102 0.000 2.307 87 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 87 V C 2.491 178.671 176.094 0.142 0.000 1.045 87 V CA 1.601 63.962 62.300 0.102 0.000 1.024 87 V CB -1.616 30.257 31.823 0.084 0.000 0.651 87 V HN -0.023 nan 8.190 nan 0.000 0.449 88 Y N 1.484 121.811 120.300 0.044 0.000 2.207 88 Y HA -0.279 4.269 4.550 -0.003 0.000 0.287 88 Y C 2.355 178.283 175.900 0.047 0.000 1.156 88 Y CA 2.110 60.241 58.100 0.051 0.000 1.182 88 Y CB -0.221 38.261 38.460 0.036 0.000 0.979 88 Y HN 0.311 nan 8.280 nan 0.000 0.521 89 D N -1.014 119.507 120.400 0.202 0.000 2.178 89 D HA -0.142 4.497 4.640 -0.001 0.000 0.202 89 D C 2.362 178.680 176.300 0.030 0.000 0.974 89 D CA 1.535 55.600 54.000 0.109 0.000 0.841 89 D CB -0.406 40.467 40.800 0.121 0.000 0.953 89 D HN 0.486 nan 8.370 nan 0.000 0.478 90 S N -0.350 115.374 115.700 0.041 0.000 2.481 90 S HA -0.008 4.461 4.470 -0.001 0.000 0.231 90 S C 1.086 175.708 174.600 0.037 0.000 0.996 90 S CA 0.052 58.273 58.200 0.034 0.000 0.942 90 S CB -0.267 62.957 63.200 0.040 0.000 0.768 90 S HN 0.095 nan 8.310 nan 0.000 0.520 91 L N 2.298 123.519 121.223 -0.004 0.000 2.416 91 L HA 0.448 4.787 4.340 -0.001 0.000 0.262 91 L C 0.240 177.064 176.870 -0.078 0.000 1.093 91 L CA -1.061 53.782 54.840 0.004 0.000 0.801 91 L CB 0.355 42.393 42.059 -0.036 0.000 1.191 91 L HN 0.250 nan 8.230 nan 0.000 0.459 92 D N 0.112 120.479 120.400 -0.055 0.000 2.360 92 D HA 0.248 4.887 4.640 -0.001 0.000 0.242 92 D C 0.878 177.084 176.300 -0.157 0.000 1.184 92 D CA -0.030 53.915 54.000 -0.092 0.000 0.930 92 D CB 0.988 41.733 40.800 -0.091 0.000 1.161 92 D HN 0.563 nan 8.370 nan 0.000 0.447 93 A N 0.799 123.540 122.820 -0.133 0.000 1.908 93 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 93 A C 2.166 179.633 177.584 -0.195 0.000 1.181 93 A CA 1.602 53.561 52.037 -0.131 0.000 0.627 93 A CB -1.074 17.897 19.000 -0.047 0.000 0.818 93 A HN 0.464 nan 8.150 nan 0.000 0.445 94 V N -0.141 119.590 119.914 -0.306 0.000 2.295 94 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 94 V C 2.588 178.349 176.094 -0.554 0.000 1.049 94 V CA 2.232 64.170 62.300 -0.603 0.000 1.024 94 V CB -0.829 30.498 31.823 -0.827 0.000 0.648 94 V HN 0.517 nan 8.190 nan 0.000 0.447 95 R N -0.434 119.823 120.500 -0.405 0.000 2.152 95 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 95 R C 2.519 178.695 176.300 -0.206 0.000 1.117 95 R CA 1.096 57.009 56.100 -0.312 0.000 0.981 95 R CB -0.285 29.926 30.300 -0.148 0.000 0.870 95 R HN 0.466 nan 8.270 nan 0.000 0.451 96 R N 0.015 120.383 120.500 -0.221 0.000 2.120 96 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 96 R C 2.182 178.437 176.300 -0.074 0.000 1.123 96 R CA 1.373 57.342 56.100 -0.219 0.000 0.975 96 R CB -0.189 29.874 30.300 -0.395 0.000 0.866 96 R HN 0.190 nan 8.270 nan 0.000 0.446 97 A N 0.695 123.426 122.820 -0.148 0.000 1.968 97 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 97 A C 2.273 179.761 177.584 -0.160 0.000 1.169 97 A CA 1.350 53.336 52.037 -0.084 0.000 0.638 97 A CB -0.413 18.604 19.000 0.028 0.000 0.812 97 A HN 0.381 nan 8.150 nan 0.000 0.446 98 A N -0.333 122.271 122.820 -0.359 0.000 1.902 98 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 98 A C 2.093 179.489 177.584 -0.314 0.000 1.181 98 A CA 1.702 53.402 52.037 -0.561 0.000 0.623 98 A CB -0.575 17.549 19.000 -1.461 0.000 0.818 98 A HN 0.602 nan 8.150 nan 0.000 0.443 99 L N -0.014 121.163 121.223 -0.076 0.000 2.046 99 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 99 L C 2.222 179.162 176.870 0.117 0.000 1.077 99 L CA 1.648 56.618 54.840 0.216 0.000 0.747 99 L CB -0.452 41.802 42.059 0.325 0.000 0.896 99 L HN 0.441 nan 8.230 nan 0.000 0.432 100 I N -0.344 120.288 120.570 0.103 0.000 2.179 100 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 100 I C 2.403 178.559 176.117 0.064 0.000 1.088 100 I CA 1.434 62.783 61.300 0.081 0.000 1.357 100 I CB -0.651 37.386 38.000 0.061 0.000 1.051 100 I HN 0.438 nan 8.210 nan 0.000 0.409 101 N N 1.437 120.148 118.700 0.018 0.000 2.060 101 N HA -0.238 4.501 4.740 -0.001 0.000 0.195 101 N C 1.942 177.522 175.510 0.117 0.000 1.028 101 N CA 1.990 55.071 53.050 0.052 0.000 0.861 101 N CB -0.164 38.343 38.487 0.034 0.000 1.029 101 N HN 0.297 nan 8.380 nan 0.000 0.428 102 M N -0.155 119.469 119.600 0.041 0.000 2.108 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 102 M C 2.224 178.495 176.300 -0.049 0.000 1.066 102 M CA 1.141 56.390 55.300 -0.085 0.000 1.107 102 M CB -0.196 32.231 32.600 -0.289 0.000 1.356 102 M HN -0.046 nan 8.290 nan 0.000 0.406 103 V N -0.356 119.563 119.914 0.009 0.000 2.515 103 V HA -0.242 3.877 4.120 -0.001 0.000 0.250 103 V C 2.057 178.195 176.094 0.074 0.000 1.058 103 V CA 1.618 63.923 62.300 0.009 0.000 1.064 103 V CB -0.717 31.111 31.823 0.008 0.000 0.675 103 V HN 0.392 nan 8.190 nan 0.000 0.461 104 F N 0.458 120.398 119.950 -0.016 0.000 2.216 104 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 104 F C 2.483 178.305 175.800 0.036 0.000 1.085 104 F CA 2.150 60.160 58.000 0.017 0.000 1.326 104 F CB 0.039 39.063 39.000 0.040 0.000 1.027 104 F HN 0.128 nan 8.300 nan 0.000 0.497 105 Q N 0.150 120.118 119.800 0.279 0.000 2.089 105 Q HA -0.121 4.219 4.340 -0.001 0.000 0.195 105 Q C 1.889 177.937 176.000 0.080 0.000 0.963 105 Q CA 1.619 57.548 55.803 0.209 0.000 0.834 105 Q CB 0.022 28.914 28.738 0.257 0.000 0.906 105 Q HN 0.612 nan 8.270 nan 0.000 0.452 106 M N -2.240 117.370 119.600 0.017 0.000 2.347 106 M HA 0.409 4.888 4.480 -0.001 0.000 0.302 106 M C 0.316 176.599 176.300 -0.028 0.000 1.051 106 M CA 0.394 55.690 55.300 -0.006 0.000 0.988 106 M CB 1.372 33.941 32.600 -0.052 0.000 1.475 106 M HN 0.097 nan 8.290 nan 0.000 0.530 107 G N 1.112 109.884 108.800 -0.045 0.000 2.785 107 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.685 107 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.685 107 G C 0.033 174.909 174.900 -0.040 0.000 1.480 107 G CA -0.463 44.607 45.100 -0.049 0.000 0.915 107 G HN 0.130 nan 8.290 nan 0.000 0.576 108 V N 1.673 121.565 119.914 -0.037 0.000 2.231 108 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 108 V C 3.233 179.320 176.094 -0.012 0.000 1.054 108 V CA 3.542 65.825 62.300 -0.029 0.000 1.015 108 V CB -1.277 30.528 31.823 -0.031 0.000 0.638 108 V HN 1.113 nan 8.190 nan 0.000 0.444 109 T N 0.165 114.714 114.554 -0.007 0.000 2.665 109 T HA -0.204 4.145 4.350 -0.001 0.000 0.268 109 T C 1.878 176.600 174.700 0.037 0.000 1.035 109 T CA 1.687 63.793 62.100 0.010 0.000 1.151 109 T CB -0.940 67.929 68.868 0.002 0.000 0.862 109 T HN 0.630 nan 8.240 nan 0.000 0.438 110 G N 1.007 109.829 108.800 0.037 0.000 2.421 110 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 110 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 110 G C 1.712 176.694 174.900 0.137 0.000 1.171 110 G CA 0.902 46.056 45.100 0.090 0.000 0.775 110 G HN 0.465 nan 8.290 nan 0.000 0.543 111 V N 1.612 121.522 119.914 -0.006 0.000 2.427 111 V HA -0.055 4.065 4.120 -0.001 0.000 0.248 111 V C 3.276 179.402 176.094 0.054 0.000 1.051 111 V CA 1.665 63.904 62.300 -0.101 0.000 1.048 111 V CB -0.765 30.943 31.823 -0.192 0.000 0.666 111 V HN 0.456 nan 8.190 nan 0.000 0.456 112 A N 0.736 123.585 122.820 0.049 0.000 2.131 112 A HA -0.099 4.220 4.320 -0.001 0.000 0.220 112 A C 2.318 179.966 177.584 0.107 0.000 1.158 112 A CA 1.696 53.768 52.037 0.059 0.000 0.665 112 A CB -0.930 18.088 19.000 0.030 0.000 0.795 112 A HN 0.548 nan 8.150 nan 0.000 0.460 113 G N -1.205 107.697 108.800 0.171 0.000 2.421 113 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.217 113 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.217 113 G C 0.515 175.505 174.900 0.149 0.000 1.143 113 G CA 0.174 45.360 45.100 0.144 0.000 0.784 113 G HN 0.398 nan 8.290 nan 0.000 0.541 114 F N 2.717 122.648 119.950 -0.032 0.000 2.625 114 F HA 0.192 4.718 4.527 -0.003 0.000 0.373 114 F C 2.060 177.843 175.800 -0.029 0.000 1.158 114 F CA -0.360 57.622 58.000 -0.028 0.000 1.354 114 F CB -1.092 37.880 39.000 -0.047 0.000 1.692 114 F HN -0.076 nan 8.300 nan 0.000 0.634 115 T N -0.160 114.448 114.554 0.090 0.000 2.597 115 T HA -0.285 4.064 4.350 -0.001 0.000 0.267 115 T C 2.065 176.789 174.700 0.039 0.000 1.053 115 T CA 1.987 64.117 62.100 0.051 0.000 1.165 115 T CB -0.116 68.762 68.868 0.017 0.000 0.863 115 T HN 0.374 nan 8.240 nan 0.000 0.427 116 N N 1.082 119.797 118.700 0.025 0.000 2.104 116 N HA -0.063 4.676 4.740 -0.001 0.000 0.190 116 N C 2.178 177.702 175.510 0.023 0.000 1.024 116 N CA 1.327 54.385 53.050 0.013 0.000 0.853 116 N CB -0.613 37.874 38.487 -0.001 0.000 1.008 116 N HN 0.326 nan 8.380 nan 0.000 0.424 117 S N 1.276 117.016 115.700 0.067 0.000 2.383 117 S HA 0.035 4.504 4.470 -0.001 0.000 0.227 117 S C 2.178 176.771 174.600 -0.011 0.000 1.026 117 S CA 0.504 58.734 58.200 0.050 0.000 0.981 117 S CB -0.231 63.050 63.200 0.135 0.000 0.818 117 S HN 0.242 nan 8.310 nan 0.000 0.472 118 L N 1.126 122.359 121.223 0.016 0.000 2.046 118 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 118 L C 2.752 179.606 176.870 -0.027 0.000 1.077 118 L CA 1.321 56.151 54.840 -0.016 0.000 0.747 118 L CB -0.424 41.645 42.059 0.018 0.000 0.896 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.287 120.776 120.500 -0.018 0.000 2.081 119 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 119 R C 2.313 178.578 176.300 -0.059 0.000 1.131 119 R CA 1.538 57.619 56.100 -0.031 0.000 0.960 119 R CB -0.158 30.127 30.300 -0.025 0.000 0.856 119 R HN 0.260 nan 8.270 nan 0.000 0.436 120 M N 0.434 119.998 119.600 -0.059 0.000 2.117 120 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 120 M C 2.194 178.416 176.300 -0.130 0.000 1.065 120 M CA 1.524 56.771 55.300 -0.089 0.000 1.114 120 M CB -0.162 32.401 32.600 -0.061 0.000 1.361 120 M HN 0.189 nan 8.290 nan 0.000 0.408 121 L N -0.444 120.722 121.223 -0.094 0.000 2.046 121 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 121 L C 2.577 179.395 176.870 -0.086 0.000 1.077 121 L CA 1.460 56.266 54.840 -0.057 0.000 0.747 121 L CB -0.730 41.276 42.059 -0.089 0.000 0.896 121 L HN 0.376 nan 8.230 nan 0.000 0.432 122 Q N -0.279 119.479 119.800 -0.069 0.000 2.181 122 Q HA -0.254 4.085 4.340 -0.001 0.000 0.205 122 Q C 2.120 178.045 176.000 -0.126 0.000 0.980 122 Q CA 1.482 57.248 55.803 -0.062 0.000 0.862 122 Q CB 0.050 28.765 28.738 -0.039 0.000 0.905 122 Q HN 0.551 nan 8.270 nan 0.000 0.429 123 Q N -0.298 119.398 119.800 -0.173 0.000 2.472 123 Q HA -0.027 4.312 4.340 -0.001 0.000 0.208 123 Q C -0.240 175.537 176.000 -0.372 0.000 0.958 123 Q CA 0.347 56.023 55.803 -0.213 0.000 0.932 123 Q CB 0.413 29.046 28.738 -0.175 0.000 1.007 123 Q HN 0.197 nan 8.270 nan 0.000 0.508 124 K N -0.127 119.903 120.400 -0.617 0.000 3.291 124 K HA -0.182 4.137 4.320 -0.001 0.000 0.290 124 K C -0.635 175.157 176.600 -1.347 0.000 1.235 124 K CA 0.495 55.964 56.287 -1.363 0.000 0.848 124 K CB -1.385 30.608 32.500 -0.845 0.000 1.295 124 K HN 0.233 nan 8.250 nan 0.000 0.497 125 R N 0.534 120.585 120.500 -0.749 0.000 3.701 125 R HA 0.078 4.417 4.340 -0.001 0.000 0.210 125 R C 0.812 176.977 176.300 -0.225 0.000 1.598 125 R CA -0.189 55.659 56.100 -0.420 0.000 1.427 125 R CB -0.365 29.805 30.300 -0.217 0.000 1.339 125 R HN 0.281 nan 8.270 nan 0.000 0.720 126 W N 0.638 121.934 121.300 -0.007 0.000 2.335 126 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 126 W C 1.257 177.783 176.519 0.012 0.000 1.213 126 W CA 0.309 57.657 57.345 0.006 0.000 1.274 126 W CB -0.049 29.426 29.460 0.025 0.000 1.148 126 W HN 0.356 nan 8.180 nan 0.000 0.498 127 D N 0.300 120.836 120.400 0.226 0.000 2.178 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 127 D C 1.740 178.092 176.300 0.087 0.000 0.980 127 D CA 1.403 55.486 54.000 0.137 0.000 0.842 127 D CB -0.505 40.352 40.800 0.096 0.000 0.948 127 D HN 0.321 nan 8.370 nan 0.000 0.472 128 E N 0.461 120.693 120.200 0.054 0.000 2.106 128 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 128 E C 2.089 178.709 176.600 0.034 0.000 0.984 128 E CA 0.955 57.369 56.400 0.023 0.000 0.806 128 E CB -0.027 29.667 29.700 -0.011 0.000 0.750 128 E HN 0.202 nan 8.360 nan 0.000 0.458 129 A N 1.376 124.226 122.820 0.050 0.000 1.933 129 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 129 A C 2.375 180.006 177.584 0.078 0.000 1.175 129 A CA 1.571 53.636 52.037 0.047 0.000 0.628 129 A CB -0.614 18.406 19.000 0.033 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.707 122.180 122.820 0.112 0.000 1.902 130 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 130 A C 2.268 179.893 177.584 0.068 0.000 1.181 130 A CA 1.788 53.900 52.037 0.125 0.000 0.623 130 A CB -0.893 18.186 19.000 0.132 0.000 0.818 130 A HN 0.358 nan 8.150 nan 0.000 0.443 131 V N 0.924 120.862 119.914 0.039 0.000 2.270 131 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 131 V C 2.508 178.598 176.094 -0.006 0.000 1.043 131 V CA 2.163 64.459 62.300 -0.008 0.000 1.014 131 V CB -0.801 31.021 31.823 -0.001 0.000 0.645 131 V HN 0.755 nan 8.190 nan 0.000 0.447 132 N N 0.055 118.771 118.700 0.026 0.000 2.137 132 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 132 N C 1.825 177.398 175.510 0.104 0.000 1.017 132 N CA 1.661 54.736 53.050 0.042 0.000 0.859 132 N CB -0.145 38.369 38.487 0.044 0.000 1.002 132 N HN 0.437 nan 8.380 nan 0.000 0.428 133 L N 0.599 121.918 121.223 0.160 0.000 2.201 133 L HA -0.073 4.266 4.340 -0.001 0.000 0.212 133 L C 2.445 179.497 176.870 0.304 0.000 1.105 133 L CA 0.886 55.933 54.840 0.346 0.000 0.775 133 L CB -0.263 42.044 42.059 0.413 0.000 0.913 133 L HN 0.167 nan 8.230 nan 0.000 0.440 134 A N -0.483 122.343 122.820 0.011 0.000 2.119 134 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 134 A C 1.290 178.698 177.584 -0.293 0.000 1.153 134 A CA 0.632 52.415 52.037 -0.423 0.000 0.692 134 A CB -0.223 18.337 19.000 -0.735 0.000 0.799 134 A HN 0.258 nan 8.150 nan 0.000 0.458 135 K N 1.878 122.240 120.400 -0.063 0.000 2.480 135 K HA 0.233 4.552 4.320 -0.001 0.000 0.241 135 K C -0.583 176.055 176.600 0.063 0.000 1.261 135 K CA 0.286 56.566 56.287 -0.011 0.000 1.193 135 K CB -0.283 32.204 32.500 -0.021 0.000 1.598 135 K HN 0.506 nan 8.250 nan 0.000 0.278 136 S N -1.167 114.628 115.700 0.157 0.000 2.565 136 S HA 0.261 4.731 4.470 -0.001 0.000 0.269 136 S C 0.518 175.285 174.600 0.280 0.000 1.153 136 S CA -1.162 57.165 58.200 0.211 0.000 0.835 136 S CB 1.958 65.401 63.200 0.406 0.000 1.122 136 S HN 0.472 nan 8.310 nan 0.000 0.462 137 R N -0.186 120.453 120.500 0.231 0.000 2.105 137 R HA -0.129 4.210 4.340 -0.001 0.000 0.239 137 R C 1.870 178.358 176.300 0.315 0.000 1.135 137 R CA 2.138 58.373 56.100 0.226 0.000 0.967 137 R CB -0.478 29.931 30.300 0.183 0.000 0.861 137 R HN 0.800 nan 8.270 nan 0.000 0.442 138 W N 0.638 122.068 121.300 0.216 0.000 2.318 138 W HA -0.320 4.340 4.660 -0.000 0.000 0.313 138 W C 1.850 178.496 176.519 0.212 0.000 1.221 138 W CA 1.964 59.447 57.345 0.231 0.000 1.266 138 W CB -0.976 28.687 29.460 0.337 0.000 1.150 138 W HN 0.211 nan 8.180 nan 0.000 0.496 139 Y N 1.526 121.834 120.300 0.013 0.000 2.200 139 Y HA -0.215 4.335 4.550 -0.001 0.000 0.290 139 Y C 2.171 177.990 175.900 -0.135 0.000 1.137 139 Y CA 2.717 60.652 58.100 -0.275 0.000 1.163 139 Y CB -0.949 37.450 38.460 -0.101 0.000 0.988 139 Y HN 0.012 nan 8.280 nan 0.000 0.518 140 N N -0.603 118.187 118.700 0.150 0.000 2.244 140 N HA -0.164 4.575 4.740 -0.001 0.000 0.183 140 N C 1.617 177.089 175.510 -0.064 0.000 1.016 140 N CA 1.268 54.334 53.050 0.026 0.000 0.866 140 N CB -0.052 38.497 38.487 0.104 0.000 0.980 140 N HN 0.345 nan 8.380 nan 0.000 0.430 141 Q N -0.545 119.244 119.800 -0.019 0.000 2.204 141 Q HA 0.076 4.415 4.340 -0.001 0.000 0.198 141 Q C 0.399 176.352 176.000 -0.078 0.000 0.946 141 Q CA 0.995 56.785 55.803 -0.021 0.000 0.859 141 Q CB 0.134 28.904 28.738 0.053 0.000 0.946 141 Q HN 0.420 nan 8.270 nan 0.000 0.474 142 T N -1.803 112.665 114.554 -0.143 0.000 3.410 142 T HA 0.298 4.647 4.350 -0.001 0.000 0.328 142 T C -2.306 172.176 174.700 -0.364 0.000 1.567 142 T CA -1.597 60.397 62.100 -0.178 0.000 1.626 142 T CB 1.393 70.224 68.868 -0.061 0.000 0.939 142 T HN -0.109 nan 8.240 nan 0.000 0.656 143 P HA -0.095 nan 4.420 nan 0.000 0.215 143 P C 1.286 178.335 177.300 -0.419 0.000 1.157 143 P CA 1.120 63.849 63.100 -0.618 0.000 0.863 143 P CB 0.207 31.549 31.700 -0.597 0.000 0.787 144 N N -0.288 118.256 118.700 -0.261 0.000 2.120 144 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 144 N C 2.019 177.427 175.510 -0.171 0.000 1.024 144 N CA 0.890 53.827 53.050 -0.189 0.000 0.852 144 N CB -0.698 37.707 38.487 -0.137 0.000 1.003 144 N HN 0.169 nan 8.380 nan 0.000 0.424 145 R N 0.923 121.335 120.500 -0.146 0.000 2.070 145 R HA 0.001 4.340 4.340 -0.001 0.000 0.233 145 R C 2.008 178.243 176.300 -0.108 0.000 1.137 145 R CA 1.386 57.444 56.100 -0.069 0.000 0.945 145 R CB -0.305 30.010 30.300 0.026 0.000 0.845 145 R HN 0.172 nan 8.270 nan 0.000 0.430 146 A N 1.426 124.039 122.820 -0.344 0.000 1.978 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 146 A C 1.969 179.415 177.584 -0.230 0.000 1.170 146 A CA 1.627 53.279 52.037 -0.640 0.000 0.636 146 A CB -0.308 17.840 19.000 -1.419 0.000 0.810 146 A HN 0.370 nan 8.150 nan 0.000 0.448 147 K N -0.696 119.606 120.400 -0.163 0.000 2.097 147 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 147 K C 2.252 178.845 176.600 -0.012 0.000 1.050 147 K CA 1.219 57.493 56.287 -0.020 0.000 0.938 147 K CB -0.169 32.308 32.500 -0.037 0.000 0.718 147 K HN 0.403 nan 8.250 nan 0.000 0.442 148 R N 0.598 121.056 120.500 -0.071 0.000 2.075 148 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 148 R C 2.325 178.677 176.300 0.087 0.000 1.126 148 R CA 1.117 57.149 56.100 -0.113 0.000 0.963 148 R CB -0.352 29.722 30.300 -0.378 0.000 0.858 148 R HN 0.005 nan 8.270 nan 0.000 0.435 149 V N 1.340 121.358 119.914 0.173 0.000 2.358 149 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 149 V C 2.257 178.451 176.094 0.166 0.000 1.047 149 V CA 1.596 64.021 62.300 0.209 0.000 1.035 149 V CB -0.351 31.693 31.823 0.368 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N 0.027 120.773 120.570 0.293 0.000 2.226 150 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 150 I C 2.535 178.787 176.117 0.223 0.000 1.100 150 I CA 1.891 63.403 61.300 0.353 0.000 1.374 150 I CB -0.613 37.552 38.000 0.274 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N -0.043 114.586 114.554 0.126 0.000 2.833 151 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 151 T C 1.862 176.576 174.700 0.024 0.000 1.054 151 T CA 1.865 64.008 62.100 0.071 0.000 1.135 151 T CB -0.274 68.617 68.868 0.038 0.000 0.869 151 T HN 0.392 nan 8.240 nan 0.000 0.466 152 T N 1.357 115.913 114.554 0.004 0.000 2.746 152 T HA 0.001 4.350 4.350 -0.001 0.000 0.267 152 T C 1.568 176.140 174.700 -0.214 0.000 1.039 152 T CA 1.020 63.031 62.100 -0.148 0.000 1.142 152 T CB -0.489 68.257 68.868 -0.203 0.000 0.866 152 T HN 0.416 nan 8.240 nan 0.000 0.444 153 F N 0.870 120.756 119.950 -0.107 0.000 2.186 153 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 153 F C 2.797 178.419 175.800 -0.297 0.000 1.090 153 F CA 0.654 58.545 58.000 -0.182 0.000 1.307 153 F CB -0.060 38.941 39.000 0.002 0.000 1.019 153 F HN -0.040 nan 8.300 nan 0.000 0.489 154 R N 0.264 120.815 120.500 0.085 0.000 2.066 154 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 154 R C 2.127 178.325 176.300 -0.169 0.000 1.131 154 R CA 2.064 58.177 56.100 0.021 0.000 0.955 154 R CB -0.416 29.938 30.300 0.090 0.000 0.851 154 R HN 0.319 nan 8.270 nan 0.000 0.432 155 T N -4.164 110.287 114.554 -0.170 0.000 3.037 155 T HA 0.192 4.541 4.350 -0.001 0.000 0.251 155 T C 1.313 175.835 174.700 -0.297 0.000 1.079 155 T CA 0.466 62.451 62.100 -0.192 0.000 1.067 155 T CB 0.622 69.425 68.868 -0.108 0.000 0.948 155 T HN 0.407 nan 8.240 nan 0.000 0.496 156 G N 1.901 110.462 108.800 -0.398 0.000 2.168 156 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 156 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 156 G C 0.253 174.925 174.900 -0.380 0.000 0.997 156 G CA 0.814 45.651 45.100 -0.438 0.000 0.708 156 G HN 1.192 nan 8.290 nan 0.000 0.520 157 T N -4.743 109.618 114.554 -0.322 0.000 2.883 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.284 157 T C 0.384 174.916 174.700 -0.281 0.000 1.041 157 T CA -0.498 61.441 62.100 -0.269 0.000 1.007 157 T CB 1.309 70.126 68.868 -0.085 0.000 1.220 157 T HN 0.269 nan 8.240 nan 0.000 0.552 158 W N 0.353 121.647 121.300 -0.009 0.000 3.325 158 W HA 0.247 4.907 4.660 -0.001 0.000 0.370 158 W C 0.728 177.302 176.519 0.091 0.000 1.169 158 W CA -0.562 56.808 57.345 0.041 0.000 1.874 158 W CB 0.004 29.471 29.460 0.011 0.000 1.076 158 W HN 0.713 nan 8.180 nan 0.000 0.684 159 D N 0.675 121.195 120.400 0.199 0.000 2.221 159 D HA -0.208 4.431 4.640 -0.001 0.000 0.204 159 D C 2.182 178.558 176.300 0.127 0.000 0.982 159 D CA 1.527 55.614 54.000 0.146 0.000 0.857 159 D CB -0.540 40.303 40.800 0.072 0.000 0.934 159 D HN 0.219 nan 8.370 nan 0.000 0.475 160 A N -0.348 122.552 122.820 0.133 0.000 2.067 160 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 160 A C 1.246 178.745 177.584 -0.141 0.000 1.158 160 A CA 0.793 52.814 52.037 -0.027 0.000 0.661 160 A CB -0.536 18.419 19.000 -0.076 0.000 0.801 160 A HN 0.264 nan 8.150 nan 0.000 0.452 161 Y N -0.038 120.322 120.300 0.101 0.000 2.485 161 Y HA 0.186 4.735 4.550 -0.002 0.000 0.260 161 Y C 0.812 176.735 175.900 0.039 0.000 1.173 161 Y CA 0.023 58.166 58.100 0.071 0.000 1.252 161 Y CB -0.135 38.382 38.460 0.095 0.000 1.123 161 Y HN 0.519 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.494 120.400 0.157 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.526 32.500 0.043 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543