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 244l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALA 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 0.000 175.754 176.300 -0.910 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.875 0.000 0.988 1 M CB 0.000 31.655 32.600 -1.575 0.000 1.302 2 N N 1.761 119.971 118.700 -0.816 0.000 3.116 2 N HA 0.424 5.163 4.740 -0.001 0.000 0.244 2 N C -0.191 175.147 175.510 -0.286 0.000 1.485 2 N CA -0.652 52.163 53.050 -0.392 0.000 0.884 2 N CB 0.193 38.628 38.487 -0.087 0.000 1.415 2 N HN 0.580 nan 8.380 nan 0.000 0.524 3 I N -0.074 120.449 120.570 -0.078 0.000 2.194 3 I HA -0.098 4.071 4.170 -0.001 0.000 0.246 3 I C 1.226 177.188 176.117 -0.258 0.000 1.093 3 I CA 1.489 62.691 61.300 -0.164 0.000 1.355 3 I CB -0.710 37.158 38.000 -0.219 0.000 1.046 3 I HN 0.619 nan 8.210 nan 0.000 0.413 4 F N 0.955 120.830 119.950 -0.125 0.000 2.075 4 F HA -0.186 4.341 4.527 -0.001 0.000 0.297 4 F C 2.547 178.381 175.800 0.057 0.000 1.113 4 F CA 1.983 59.955 58.000 -0.047 0.000 1.218 4 F CB -0.806 38.153 39.000 -0.069 0.000 0.984 4 F HN 0.128 nan 8.300 nan 0.000 0.472 5 E N -0.252 120.012 120.200 0.107 0.000 2.150 5 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 5 E C 2.196 178.742 176.600 -0.090 0.000 0.985 5 E CA 1.138 57.533 56.400 -0.008 0.000 0.814 5 E CB -0.266 29.355 29.700 -0.131 0.000 0.752 5 E HN 0.424 nan 8.360 nan 0.000 0.466 6 M N 0.627 120.093 119.600 -0.223 0.000 2.086 6 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 6 M C 2.073 178.295 176.300 -0.131 0.000 1.067 6 M CA 1.503 56.593 55.300 -0.349 0.000 1.116 6 M CB 0.027 32.364 32.600 -0.438 0.000 1.348 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.265 120.906 121.223 -0.088 0.000 2.141 7 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 7 L C 2.600 179.434 176.870 -0.061 0.000 1.094 7 L CA 1.046 55.833 54.840 -0.087 0.000 0.763 7 L CB -0.555 41.370 42.059 -0.224 0.000 0.908 7 L HN 0.329 nan 8.230 nan 0.000 0.437 8 R N 0.733 121.226 120.500 -0.012 0.000 2.120 8 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 8 R C 1.977 178.252 176.300 -0.041 0.000 1.123 8 R CA 1.511 57.546 56.100 -0.108 0.000 0.975 8 R CB -0.419 29.854 30.300 -0.045 0.000 0.866 8 R HN 0.286 nan 8.270 nan 0.000 0.446 9 I N 0.274 120.859 120.570 0.025 0.000 2.286 9 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 9 I C 1.385 177.555 176.117 0.089 0.000 1.104 9 I CA 1.365 62.712 61.300 0.078 0.000 1.397 9 I CB -0.208 37.904 38.000 0.187 0.000 1.072 9 I HN 0.174 nan 8.210 nan 0.000 0.417 10 D N 0.329 120.804 120.400 0.124 0.000 2.183 10 D HA -0.114 4.525 4.640 -0.001 0.000 0.203 10 D C 2.012 178.363 176.300 0.085 0.000 0.969 10 D CA 1.014 55.090 54.000 0.127 0.000 0.842 10 D CB 0.043 40.952 40.800 0.182 0.000 0.957 10 D HN 0.319 nan 8.370 nan 0.000 0.484 11 E N -0.126 120.101 120.200 0.044 0.000 2.389 11 E HA 0.226 4.576 4.350 -0.001 0.000 0.199 11 E C 1.333 177.944 176.600 0.018 0.000 0.978 11 E CA 0.424 56.863 56.400 0.066 0.000 0.912 11 E CB 0.838 30.582 29.700 0.073 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.647 110.425 108.800 -0.038 0.000 2.750 12 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.228 12 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.228 12 G C -0.858 173.984 174.900 -0.096 0.000 1.367 12 G CA -0.097 44.960 45.100 -0.073 0.000 0.871 12 G HN 0.201 nan 8.290 nan 0.000 0.560 13 L N -0.275 120.887 121.223 -0.102 0.000 2.439 13 L HA 0.879 5.218 4.340 -0.001 0.000 0.270 13 L C -0.131 176.689 176.870 -0.083 0.000 0.972 13 L CA -0.613 54.178 54.840 -0.082 0.000 0.836 13 L CB 1.676 43.688 42.059 -0.077 0.000 1.255 13 L HN 0.790 nan 8.230 nan 0.000 0.404 14 R N 5.336 125.811 120.500 -0.041 0.000 2.532 14 R HA 0.472 4.811 4.340 -0.001 0.000 0.297 14 R C 0.015 176.366 176.300 0.086 0.000 0.984 14 R CA -0.700 55.378 56.100 -0.037 0.000 0.884 14 R CB 1.832 31.986 30.300 -0.243 0.000 1.182 14 R HN 0.723 nan 8.270 nan 0.000 0.442 15 L N 1.257 122.514 121.223 0.058 0.000 2.591 15 L HA 0.189 4.528 4.340 -0.001 0.000 0.228 15 L C 0.116 177.039 176.870 0.089 0.000 1.133 15 L CA 0.650 55.532 54.840 0.069 0.000 0.880 15 L CB -0.214 41.867 42.059 0.037 0.000 1.033 15 L HN 0.276 nan 8.230 nan 0.000 0.450 16 K N 0.204 120.678 120.400 0.122 0.000 2.318 16 K HA 0.499 4.818 4.320 -0.001 0.000 0.249 16 K C -0.355 176.375 176.600 0.216 0.000 0.942 16 K CA -0.585 55.780 56.287 0.129 0.000 0.808 16 K CB 2.215 34.778 32.500 0.104 0.000 1.189 16 K HN -0.130 nan 8.250 nan 0.000 0.428 17 I N 4.298 124.962 120.570 0.157 0.000 2.845 17 I HA -0.097 4.072 4.170 -0.001 0.000 0.296 17 I C -0.163 176.115 176.117 0.269 0.000 1.216 17 I CA 0.642 62.038 61.300 0.160 0.000 1.438 17 I CB -0.187 37.850 38.000 0.061 0.000 1.342 17 I HN 0.580 nan 8.210 nan 0.000 0.577 18 Y N 4.488 124.892 120.300 0.173 0.000 2.677 18 Y HA 0.655 5.204 4.550 -0.002 0.000 0.334 18 Y C -1.185 174.810 175.900 0.158 0.000 1.154 18 Y CA -1.604 56.585 58.100 0.149 0.000 1.070 18 Y CB 0.930 39.443 38.460 0.087 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.475 19 K N 1.954 122.467 120.400 0.188 0.000 2.182 19 K HA 0.233 4.552 4.320 -0.001 0.000 0.262 19 K C -0.944 175.706 176.600 0.084 0.000 0.957 19 K CA -0.865 55.402 56.287 -0.034 0.000 0.842 19 K CB 1.369 33.806 32.500 -0.105 0.000 1.099 19 K HN 0.860 nan 8.250 nan 0.000 0.438 20 D N 0.462 120.831 120.400 -0.053 0.000 2.398 20 D HA -0.063 4.576 4.640 -0.001 0.000 0.264 20 D C 1.069 177.374 176.300 0.008 0.000 1.263 20 D CA -0.162 53.876 54.000 0.064 0.000 1.037 20 D CB 0.123 40.955 40.800 0.052 0.000 1.101 20 D HN 0.575 nan 8.370 nan 0.000 0.551 21 T N -2.877 111.695 114.554 0.030 0.000 2.929 21 T HA -0.132 4.217 4.350 -0.001 0.000 0.271 21 T C 1.052 175.695 174.700 -0.095 0.000 1.085 21 T CA 0.927 63.021 62.100 -0.010 0.000 1.125 21 T CB -0.212 68.669 68.868 0.023 0.000 0.874 21 T HN 0.425 nan 8.240 nan 0.000 0.494 22 E N 0.846 120.927 120.200 -0.197 0.000 2.474 22 E HA 0.260 4.610 4.350 -0.001 0.000 0.195 22 E C 1.607 177.848 176.600 -0.600 0.000 1.039 22 E CA 0.530 56.697 56.400 -0.388 0.000 0.881 22 E CB 0.207 29.594 29.700 -0.520 0.000 0.970 22 E HN 0.725 nan 8.360 nan 0.000 0.486 23 G N 1.216 109.747 108.800 -0.449 0.000 2.141 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 23 G C -0.275 174.349 174.900 -0.460 0.000 0.982 23 G CA -0.054 44.803 45.100 -0.405 0.000 0.662 23 G HN 0.138 nan 8.290 nan 0.000 0.527 24 Y N -0.208 119.972 120.300 -0.199 0.000 2.310 24 Y HA 0.633 5.182 4.550 -0.002 0.000 0.326 24 Y C 0.807 176.542 175.900 -0.275 0.000 1.151 24 Y CA -2.033 55.921 58.100 -0.244 0.000 1.195 24 Y CB 0.372 38.756 38.460 -0.126 0.000 1.210 24 Y HN 0.157 nan 8.280 nan 0.000 0.483 25 Y N 1.386 121.736 120.300 0.083 0.000 2.632 25 Y HA 0.227 4.776 4.550 -0.002 0.000 0.329 25 Y C 0.668 176.487 175.900 -0.135 0.000 1.174 25 Y CA 0.261 58.332 58.100 -0.047 0.000 1.469 25 Y CB -0.003 38.447 38.460 -0.016 0.000 1.242 25 Y HN 0.529 nan 8.280 nan 0.000 0.540 26 T N 4.498 118.943 114.554 -0.180 0.000 2.864 26 T HA 0.726 5.075 4.350 -0.001 0.000 0.299 26 T C -1.206 173.280 174.700 -0.357 0.000 1.166 26 T CA -0.735 61.157 62.100 -0.346 0.000 1.007 26 T CB 2.121 70.596 68.868 -0.655 0.000 1.219 26 T HN 0.508 nan 8.240 nan 0.000 0.506 27 I N -0.413 120.136 120.570 -0.035 0.000 3.093 27 I HA 0.576 4.745 4.170 -0.001 0.000 0.308 27 I C 0.578 176.875 176.117 0.300 0.000 1.303 27 I CA 0.301 61.713 61.300 0.188 0.000 0.975 27 I CB 1.638 39.727 38.000 0.149 0.000 1.286 27 I HN 0.921 nan 8.210 nan 0.000 0.459 28 G N 4.672 113.640 108.800 0.279 0.000 2.556 28 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.283 28 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.283 28 G C -0.072 174.929 174.900 0.168 0.000 1.177 28 G CA 0.347 45.555 45.100 0.179 0.000 0.978 28 G HN 0.736 nan 8.290 nan 0.000 0.554 29 I N 2.709 123.333 120.570 0.091 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 29 I C 1.430 177.683 176.117 0.228 0.000 1.128 29 I CA 0.837 62.115 61.300 -0.036 0.000 1.261 29 I CB 0.122 37.761 38.000 -0.601 0.000 1.529 29 I HN 1.783 nan 8.210 nan 0.000 0.557 30 G N 2.692 111.692 108.800 0.333 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.181 175.264 174.900 0.304 0.000 1.025 30 G CA -0.014 45.324 45.100 0.397 0.000 0.769 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.242 118.936 119.070 0.180 0.000 3.004 31 H HA 0.508 5.063 4.556 -0.001 0.000 0.267 31 H C 0.736 176.072 175.328 0.014 0.000 1.165 31 H CA -0.728 55.372 56.048 0.087 0.000 1.450 31 H CB 0.346 30.174 29.762 0.110 0.000 1.488 31 H HN 0.401 nan 8.280 nan 0.000 0.478 32 L N 5.601 126.592 121.223 -0.386 0.000 2.462 32 L HA 0.059 4.398 4.340 -0.001 0.000 0.272 32 L C -0.177 176.509 176.870 -0.307 0.000 1.166 32 L CA 0.493 55.173 54.840 -0.266 0.000 0.880 32 L CB 0.267 42.197 42.059 -0.214 0.000 1.142 32 L HN 0.861 nan 8.230 nan 0.000 0.473 33 L N 3.181 124.353 121.223 -0.085 0.000 2.221 33 L HA 0.259 4.598 4.340 -0.001 0.000 0.202 33 L C 0.847 177.702 176.870 -0.025 0.000 1.074 33 L CA 0.804 55.643 54.840 -0.003 0.000 0.795 33 L CB -0.036 42.070 42.059 0.078 0.000 0.960 33 L HN 0.827 nan 8.230 nan 0.000 0.458 34 T N -2.014 112.533 114.554 -0.012 0.000 2.827 34 T HA 0.188 4.537 4.350 -0.001 0.000 0.328 34 T C -0.429 174.206 174.700 -0.108 0.000 1.598 34 T CA -0.655 61.416 62.100 -0.048 0.000 1.043 34 T CB 1.440 70.318 68.868 0.017 0.000 1.447 34 T HN -0.017 nan 8.240 nan 0.000 0.491 35 K N 0.992 121.239 120.400 -0.254 0.000 2.379 35 K HA 0.181 4.500 4.320 -0.001 0.000 0.194 35 K C 0.971 177.517 176.600 -0.090 0.000 1.031 35 K CA -0.025 55.976 56.287 -0.476 0.000 1.037 35 K CB 0.278 32.363 32.500 -0.693 0.000 0.824 35 K HN 0.485 nan 8.250 nan 0.000 0.516 36 S N 2.237 117.938 115.700 0.002 0.000 2.560 36 S HA 0.067 4.536 4.470 -0.001 0.000 0.284 36 S C -1.836 172.871 174.600 0.179 0.000 1.327 36 S CA -1.266 56.980 58.200 0.076 0.000 1.055 36 S CB 0.689 63.926 63.200 0.063 0.000 0.868 36 S HN -0.048 nan 8.310 nan 0.000 0.506 37 P HA 0.096 nan 4.420 nan 0.000 0.242 37 P C -0.064 177.411 177.300 0.292 0.000 1.197 37 P CA 0.224 63.432 63.100 0.180 0.000 0.765 37 P CB 0.005 31.767 31.700 0.104 0.000 0.936 38 S N 0.303 116.150 115.700 0.245 0.000 2.452 38 S HA 0.221 4.690 4.470 -0.001 0.000 0.284 38 S C 0.982 175.597 174.600 0.026 0.000 1.171 38 S CA -0.705 57.586 58.200 0.151 0.000 1.064 38 S CB 0.181 63.417 63.200 0.061 0.000 0.967 38 S HN -0.115 nan 8.310 nan 0.000 0.484 39 L N 6.003 127.147 121.223 -0.130 0.000 2.131 39 L HA 0.011 4.350 4.340 -0.001 0.000 0.210 39 L C 1.921 178.605 176.870 -0.310 0.000 1.092 39 L CA 1.792 56.308 54.840 -0.540 0.000 0.759 39 L CB -0.710 41.134 42.059 -0.358 0.000 0.903 39 L HN 0.810 nan 8.230 nan 0.000 0.435 40 N N -0.740 117.874 118.700 -0.144 0.000 2.142 40 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 40 N C 1.793 177.253 175.510 -0.083 0.000 1.023 40 N CA 1.037 54.031 53.050 -0.093 0.000 0.852 40 N CB -0.013 38.447 38.487 -0.045 0.000 0.998 40 N HN 0.515 nan 8.380 nan 0.000 0.424 41 A N 1.171 123.953 122.820 -0.063 0.000 1.933 41 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 41 A C 2.297 179.851 177.584 -0.050 0.000 1.175 41 A CA 1.723 53.740 52.037 -0.034 0.000 0.628 41 A CB -0.657 18.345 19.000 0.004 0.000 0.814 41 A HN 0.390 nan 8.150 nan 0.000 0.444 42 A N -0.339 122.411 122.820 -0.116 0.000 1.902 42 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 42 A C 2.122 179.647 177.584 -0.098 0.000 1.181 42 A CA 1.827 53.790 52.037 -0.123 0.000 0.623 42 A CB -0.414 18.371 19.000 -0.358 0.000 0.818 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 K N -0.386 119.936 120.400 -0.130 0.000 2.097 43 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 43 K C 2.494 179.067 176.600 -0.044 0.000 1.049 43 K CA 1.385 57.623 56.287 -0.082 0.000 0.933 43 K CB -0.177 32.272 32.500 -0.084 0.000 0.717 43 K HN 0.502 nan 8.250 nan 0.000 0.442 44 S N 0.981 116.657 115.700 -0.041 0.000 2.356 44 S HA -0.157 4.312 4.470 -0.001 0.000 0.223 44 S C 1.809 176.404 174.600 -0.008 0.000 1.032 44 S CA 1.185 59.372 58.200 -0.022 0.000 1.005 44 S CB -0.109 63.080 63.200 -0.020 0.000 0.867 44 S HN 0.194 nan 8.310 nan 0.000 0.449 45 E N 0.797 120.995 120.200 -0.003 0.000 2.110 45 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 45 E C 2.085 178.704 176.600 0.032 0.000 0.988 45 E CA 0.890 57.301 56.400 0.018 0.000 0.804 45 E CB -0.597 29.118 29.700 0.025 0.000 0.745 45 E HN 0.487 nan 8.360 nan 0.000 0.458 46 L N 1.976 123.213 121.223 0.023 0.000 2.012 46 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 46 L C 1.577 178.452 176.870 0.008 0.000 1.073 46 L CA 1.932 56.787 54.840 0.025 0.000 0.748 46 L CB -0.510 41.558 42.059 0.014 0.000 0.891 46 L HN -0.076 nan 8.230 nan 0.000 0.431 47 D N -0.481 119.919 120.400 0.001 0.000 2.144 47 D HA -0.224 4.415 4.640 -0.001 0.000 0.199 47 D C 2.128 178.428 176.300 0.000 0.000 0.984 47 D CA 1.339 55.337 54.000 -0.002 0.000 0.834 47 D CB -0.035 40.761 40.800 -0.005 0.000 0.955 47 D HN 0.422 nan 8.370 nan 0.000 0.465 48 K N 0.737 121.140 120.400 0.004 0.000 2.097 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 48 K C 1.959 178.564 176.600 0.008 0.000 1.050 48 K CA 1.234 57.525 56.287 0.007 0.000 0.938 48 K CB 0.011 32.517 32.500 0.010 0.000 0.718 48 K HN 0.008 nan 8.250 nan 0.000 0.442 49 A N 0.911 123.738 122.820 0.012 0.000 1.930 49 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 49 A C 1.932 179.501 177.584 -0.025 0.000 1.175 49 A CA 1.104 53.139 52.037 -0.003 0.000 0.627 49 A CB -0.285 18.712 19.000 -0.006 0.000 0.815 49 A HN 0.295 nan 8.150 nan 0.000 0.443 50 I N -1.596 118.962 120.570 -0.020 0.000 2.703 50 I HA 0.123 4.292 4.170 -0.001 0.000 0.259 50 I C 1.807 177.919 176.117 -0.009 0.000 1.151 50 I CA 1.373 62.661 61.300 -0.018 0.000 1.470 50 I CB -1.401 36.590 38.000 -0.014 0.000 1.112 50 I HN 0.531 nan 8.210 nan 0.000 0.437 51 G N 2.556 111.353 108.800 -0.005 0.000 2.130 51 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 51 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 51 G C 0.354 175.253 174.900 -0.002 0.000 0.999 51 G CA 0.352 45.450 45.100 -0.003 0.000 0.686 51 G HN 0.606 nan 8.290 nan 0.000 0.515 52 R N -2.033 118.466 120.500 -0.003 0.000 2.752 52 R HA 0.477 4.816 4.340 -0.001 0.000 0.277 52 R C -1.184 175.115 176.300 -0.003 0.000 1.024 52 R CA -0.861 55.237 56.100 -0.002 0.000 0.866 52 R CB 0.066 30.365 30.300 -0.002 0.000 1.278 52 R HN 0.043 nan 8.270 nan 0.000 0.473 53 N N 0.352 119.050 118.700 -0.003 0.000 2.402 53 N HA 0.070 4.809 4.740 -0.001 0.000 0.252 53 N C 0.565 176.073 175.510 -0.003 0.000 1.118 53 N CA 0.292 53.340 53.050 -0.004 0.000 0.945 53 N CB 1.277 39.762 38.487 -0.004 0.000 1.147 53 N HN 0.658 nan 8.380 nan 0.000 0.495 54 T N 0.163 114.715 114.554 -0.003 0.000 3.040 54 T HA 0.081 4.430 4.350 -0.001 0.000 0.252 54 T C 0.805 175.504 174.700 -0.001 0.000 1.064 54 T CA -0.061 62.039 62.100 -0.000 0.000 1.110 54 T CB -0.064 68.805 68.868 0.002 0.000 0.921 54 T HN 0.511 nan 8.240 nan 0.000 0.480 55 N N 1.022 119.719 118.700 -0.006 0.000 2.754 55 N HA -0.151 4.588 4.740 -0.001 0.000 0.248 55 N C 0.967 176.473 175.510 -0.005 0.000 1.093 55 N CA 1.401 54.447 53.050 -0.007 0.000 0.699 55 N CB -1.603 36.882 38.487 -0.003 0.000 1.016 55 N HN 1.129 nan 8.380 nan 0.000 0.552 56 G N -2.920 105.876 108.800 -0.007 0.000 2.189 56 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.267 56 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.267 56 G C -0.003 174.911 174.900 0.023 0.000 0.975 56 G CA 0.568 45.668 45.100 -0.000 0.000 0.644 56 G HN 0.828 nan 8.290 nan 0.000 0.537 57 V N 1.916 121.842 119.914 0.020 0.000 2.604 57 V HA 0.795 4.914 4.120 -0.001 0.000 0.305 57 V C 0.492 176.601 176.094 0.024 0.000 1.043 57 V CA -0.376 61.941 62.300 0.028 0.000 0.888 57 V CB 1.876 33.713 31.823 0.023 0.000 0.995 57 V HN 0.722 nan 8.190 nan 0.000 0.429 58 I N 1.079 121.668 120.570 0.031 0.000 3.145 58 I HA 0.874 5.043 4.170 -0.001 0.000 0.313 58 I C 0.152 176.283 176.117 0.024 0.000 1.122 58 I CA -0.577 60.738 61.300 0.025 0.000 0.987 58 I CB 2.617 40.633 38.000 0.025 0.000 1.236 58 I HN 0.659 nan 8.210 nan 0.000 0.453 59 T N -0.641 113.923 114.554 0.018 0.000 2.881 59 T HA 0.305 4.654 4.350 -0.001 0.000 0.278 59 T C 0.797 175.508 174.700 0.019 0.000 0.982 59 T CA -0.453 61.656 62.100 0.016 0.000 0.989 59 T CB 1.801 70.676 68.868 0.011 0.000 1.058 59 T HN 0.912 nan 8.240 nan 0.000 0.529 60 K N 0.173 120.582 120.400 0.015 0.000 2.063 60 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 60 K C 1.529 178.143 176.600 0.024 0.000 1.048 60 K CA 1.962 58.258 56.287 0.016 0.000 0.928 60 K CB -0.350 32.156 32.500 0.008 0.000 0.713 60 K HN 0.617 nan 8.250 nan 0.000 0.442 61 D N 0.665 121.076 120.400 0.019 0.000 2.123 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 61 D C 1.750 178.068 176.300 0.029 0.000 0.992 61 D CA 1.271 55.283 54.000 0.021 0.000 0.833 61 D CB -0.075 40.733 40.800 0.012 0.000 0.954 61 D HN 0.383 nan 8.370 nan 0.000 0.455 62 E N 0.322 120.536 120.200 0.023 0.000 2.072 62 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 62 E C 2.104 178.722 176.600 0.031 0.000 0.985 62 E CA 0.924 57.335 56.400 0.019 0.000 0.801 62 E CB -0.036 29.671 29.700 0.010 0.000 0.750 62 E HN 0.190 nan 8.360 nan 0.000 0.452 63 A N 1.202 124.047 122.820 0.042 0.000 1.902 63 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 63 A C 1.914 179.571 177.584 0.121 0.000 1.181 63 A CA 1.569 53.644 52.037 0.063 0.000 0.623 63 A CB -0.399 18.631 19.000 0.050 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.759 119.512 120.200 0.119 0.000 2.150 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 64 E C 2.025 178.745 176.600 0.200 0.000 0.985 64 E CA 1.331 57.850 56.400 0.197 0.000 0.814 64 E CB -0.036 29.742 29.700 0.130 0.000 0.752 64 E HN 0.663 nan 8.360 nan 0.000 0.466 65 K N 0.767 121.236 120.400 0.115 0.000 2.057 65 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 65 K C 1.912 178.575 176.600 0.105 0.000 1.050 65 K CA 0.888 57.226 56.287 0.085 0.000 0.935 65 K CB -0.038 32.485 32.500 0.039 0.000 0.715 65 K HN 0.051 nan 8.250 nan 0.000 0.439 66 L N 0.076 121.351 121.223 0.087 0.000 2.017 66 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 66 L C 2.392 179.418 176.870 0.259 0.000 1.073 66 L CA 1.139 56.005 54.840 0.045 0.000 0.745 66 L CB -0.600 41.365 42.059 -0.156 0.000 0.894 66 L HN 0.218 nan 8.230 nan 0.000 0.432 67 F N 1.513 121.556 119.950 0.155 0.000 2.091 67 F HA -0.265 4.261 4.527 -0.001 0.000 0.299 67 F C 2.515 178.500 175.800 0.309 0.000 1.103 67 F CA 1.595 59.754 58.000 0.264 0.000 1.228 67 F CB -0.630 38.511 39.000 0.236 0.000 0.984 67 F HN 0.132 nan 8.300 nan 0.000 0.477 68 N N 0.251 119.085 118.700 0.225 0.000 2.166 68 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 68 N C 1.846 177.431 175.510 0.125 0.000 1.019 68 N CA 1.486 54.627 53.050 0.152 0.000 0.856 68 N CB -0.344 38.197 38.487 0.090 0.000 0.993 68 N HN 0.548 nan 8.380 nan 0.000 0.426 69 Q N 0.376 120.253 119.800 0.128 0.000 2.079 69 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 69 Q C 1.128 177.197 176.000 0.115 0.000 0.974 69 Q CA 1.046 56.910 55.803 0.102 0.000 0.840 69 Q CB 0.038 28.829 28.738 0.089 0.000 0.898 69 Q HN 0.279 nan 8.270 nan 0.000 0.430 70 D N -0.153 120.360 120.400 0.190 0.000 2.178 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.202 70 D C 1.936 178.351 176.300 0.192 0.000 0.974 70 D CA 0.716 54.833 54.000 0.195 0.000 0.841 70 D CB 0.004 41.002 40.800 0.331 0.000 0.953 70 D HN 0.033 nan 8.370 nan 0.000 0.478 71 V N 1.186 121.174 119.914 0.125 0.000 2.307 71 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 71 V C 2.216 178.281 176.094 -0.049 0.000 1.045 71 V CA 1.695 63.955 62.300 -0.066 0.000 1.024 71 V CB -0.388 31.054 31.823 -0.635 0.000 0.651 71 V HN 0.115 nan 8.190 nan 0.000 0.449 72 D N 0.493 120.887 120.400 -0.010 0.000 2.116 72 D HA -0.191 4.448 4.640 -0.001 0.000 0.193 72 D C 2.147 178.444 176.300 -0.005 0.000 0.998 72 D CA 1.900 55.904 54.000 0.006 0.000 0.836 72 D CB -0.112 40.711 40.800 0.038 0.000 0.951 72 D HN 0.376 nan 8.370 nan 0.000 0.449 73 A N 0.614 123.439 122.820 0.009 0.000 1.933 73 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 73 A C 2.405 179.973 177.584 -0.027 0.000 1.175 73 A CA 2.391 54.423 52.037 -0.008 0.000 0.628 73 A CB -0.874 18.124 19.000 -0.003 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.400 122.415 122.820 -0.007 0.000 1.845 74 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 74 A C 2.238 179.786 177.584 -0.060 0.000 1.195 74 A CA 1.959 53.993 52.037 -0.005 0.000 0.616 74 A CB -1.143 17.922 19.000 0.108 0.000 0.832 74 A HN 0.435 nan 8.150 nan 0.000 0.443 75 V N 0.073 119.941 119.914 -0.077 0.000 2.287 75 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 75 V C 2.686 178.662 176.094 -0.197 0.000 1.053 75 V CA 2.441 64.642 62.300 -0.166 0.000 1.027 75 V CB -0.876 30.878 31.823 -0.114 0.000 0.646 75 V HN 0.616 nan 8.190 nan 0.000 0.447 76 R N 1.100 121.533 120.500 -0.111 0.000 2.120 76 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 76 R C 2.180 178.423 176.300 -0.095 0.000 1.123 76 R CA 1.678 57.723 56.100 -0.091 0.000 0.975 76 R CB -1.163 29.108 30.300 -0.048 0.000 0.866 76 R HN 0.492 nan 8.270 nan 0.000 0.446 77 G N 0.053 108.798 108.800 -0.091 0.000 2.408 77 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 77 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 77 G C 1.507 176.346 174.900 -0.101 0.000 1.150 77 G CA 0.792 45.845 45.100 -0.079 0.000 0.776 77 G HN 0.337 nan 8.290 nan 0.000 0.542 78 I N 0.506 120.983 120.570 -0.155 0.000 2.208 78 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 78 I C 2.624 178.636 176.117 -0.175 0.000 1.097 78 I CA 0.826 62.012 61.300 -0.190 0.000 1.363 78 I CB -0.116 37.658 38.000 -0.375 0.000 1.051 78 I HN 0.127 nan 8.210 nan 0.000 0.413 79 L N -0.151 120.951 121.223 -0.201 0.000 2.201 79 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 79 L C 2.476 179.308 176.870 -0.064 0.000 1.105 79 L CA 1.121 55.886 54.840 -0.125 0.000 0.775 79 L CB -0.522 41.472 42.059 -0.108 0.000 0.913 79 L HN 0.191 nan 8.230 nan 0.000 0.440 80 R N -0.465 119.997 120.500 -0.063 0.000 2.276 80 R HA 0.030 4.369 4.340 -0.001 0.000 0.196 80 R C 0.765 177.047 176.300 -0.031 0.000 0.961 80 R CA -0.068 56.009 56.100 -0.038 0.000 1.024 80 R CB -0.089 30.189 30.300 -0.037 0.000 0.940 80 R HN 0.270 nan 8.270 nan 0.000 0.480 81 N N 0.832 119.510 118.700 -0.037 0.000 2.422 81 N HA 0.066 4.805 4.740 -0.001 0.000 0.264 81 N C 0.423 175.927 175.510 -0.010 0.000 1.063 81 N CA 0.080 53.116 53.050 -0.023 0.000 0.959 81 N CB 1.678 40.150 38.487 -0.026 0.000 1.087 81 N HN 0.030 nan 8.380 nan 0.000 0.483 82 A N 4.386 127.204 122.820 -0.003 0.000 2.019 82 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 82 A C 2.021 179.612 177.584 0.010 0.000 1.164 82 A CA 1.304 53.343 52.037 0.004 0.000 0.644 82 A CB -0.042 18.959 19.000 0.003 0.000 0.805 82 A HN 0.757 nan 8.150 nan 0.000 0.449 83 K N -0.853 119.553 120.400 0.011 0.000 2.262 83 K HA 0.248 4.567 4.320 -0.001 0.000 0.200 83 K C 1.617 178.234 176.600 0.028 0.000 1.049 83 K CA 0.440 56.737 56.287 0.018 0.000 0.979 83 K CB -0.065 32.445 32.500 0.018 0.000 0.773 83 K HN 0.480 nan 8.250 nan 0.000 0.474 84 L N 0.117 121.355 121.223 0.025 0.000 2.168 84 L HA 0.008 4.347 4.340 -0.001 0.000 0.203 84 L C 2.326 179.238 176.870 0.070 0.000 1.078 84 L CA 0.673 55.538 54.840 0.041 0.000 0.780 84 L CB -0.308 41.758 42.059 0.012 0.000 0.939 84 L HN 0.066 nan 8.230 nan 0.000 0.451 85 K N 0.723 121.149 120.400 0.043 0.000 2.059 85 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 85 K C -0.610 176.060 176.600 0.117 0.000 1.050 85 K CA 1.837 58.165 56.287 0.068 0.000 0.927 85 K CB -0.742 31.776 32.500 0.030 0.000 0.714 85 K HN 0.174 nan 8.250 nan 0.000 0.447 86 P HA -0.103 nan 4.420 nan 0.000 0.217 86 P C 1.453 178.807 177.300 0.090 0.000 1.151 86 P CA 0.925 64.070 63.100 0.074 0.000 0.828 86 P CB 0.021 31.748 31.700 0.045 0.000 0.788 87 V N -0.993 118.982 119.914 0.103 0.000 2.270 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.465 178.652 176.094 0.154 0.000 1.043 87 V CA 1.717 64.082 62.300 0.109 0.000 1.014 87 V CB -1.551 30.330 31.823 0.098 0.000 0.645 87 V HN -0.010 nan 8.190 nan 0.000 0.447 88 Y N 1.384 121.716 120.300 0.054 0.000 2.165 88 Y HA -0.255 4.293 4.550 -0.003 0.000 0.286 88 Y C 2.358 178.290 175.900 0.054 0.000 1.155 88 Y CA 2.046 60.182 58.100 0.060 0.000 1.164 88 Y CB -0.267 38.218 38.460 0.042 0.000 0.978 88 Y HN 0.307 nan 8.280 nan 0.000 0.513 89 D N -0.920 119.593 120.400 0.188 0.000 2.178 89 D HA -0.152 4.488 4.640 -0.001 0.000 0.202 89 D C 2.372 178.687 176.300 0.026 0.000 0.974 89 D CA 1.517 55.574 54.000 0.094 0.000 0.841 89 D CB -0.390 40.477 40.800 0.112 0.000 0.953 89 D HN 0.486 nan 8.370 nan 0.000 0.478 90 S N -0.546 115.179 115.700 0.041 0.000 2.489 90 S HA -0.005 4.464 4.470 -0.001 0.000 0.228 90 S C 1.035 175.666 174.600 0.051 0.000 0.995 90 S CA -0.011 58.214 58.200 0.042 0.000 0.934 90 S CB -0.157 63.072 63.200 0.048 0.000 0.771 90 S HN 0.096 nan 8.310 nan 0.000 0.522 91 L N 2.414 123.643 121.223 0.010 0.000 2.421 91 L HA 0.416 4.756 4.340 -0.001 0.000 0.263 91 L C 0.272 177.097 176.870 -0.075 0.000 1.122 91 L CA -0.916 53.933 54.840 0.014 0.000 0.804 91 L CB 0.701 42.747 42.059 -0.020 0.000 1.150 91 L HN 0.346 nan 8.230 nan 0.000 0.457 92 D N 0.483 120.844 120.400 -0.065 0.000 2.377 92 D HA 0.246 4.885 4.640 -0.001 0.000 0.245 92 D C 0.867 177.068 176.300 -0.165 0.000 1.196 92 D CA -0.058 53.880 54.000 -0.104 0.000 0.962 92 D CB 0.972 41.706 40.800 -0.110 0.000 1.127 92 D HN 0.541 nan 8.370 nan 0.000 0.471 93 A N 0.412 123.150 122.820 -0.138 0.000 1.902 93 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 93 A C 2.189 179.665 177.584 -0.181 0.000 1.181 93 A CA 1.501 53.462 52.037 -0.125 0.000 0.623 93 A CB -1.077 17.899 19.000 -0.041 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.443 94 V N 0.079 119.819 119.914 -0.290 0.000 2.261 94 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 94 V C 2.630 178.401 176.094 -0.538 0.000 1.047 94 V CA 2.333 64.280 62.300 -0.588 0.000 1.015 94 V CB -0.839 30.516 31.823 -0.779 0.000 0.642 94 V HN 0.540 nan 8.190 nan 0.000 0.446 95 R N -0.344 119.911 120.500 -0.409 0.000 2.120 95 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 95 R C 2.497 178.670 176.300 -0.212 0.000 1.123 95 R CA 1.209 57.120 56.100 -0.316 0.000 0.975 95 R CB -0.359 29.849 30.300 -0.154 0.000 0.866 95 R HN 0.509 nan 8.270 nan 0.000 0.446 96 R N 0.447 120.809 120.500 -0.229 0.000 2.091 96 R HA -0.126 4.213 4.340 -0.001 0.000 0.238 96 R C 2.354 178.630 176.300 -0.039 0.000 1.136 96 R CA 1.521 57.473 56.100 -0.246 0.000 0.959 96 R CB -0.446 29.529 30.300 -0.542 0.000 0.856 96 R HN 0.212 nan 8.270 nan 0.000 0.437 97 A N 1.331 124.091 122.820 -0.100 0.000 1.933 97 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 97 A C 2.397 179.904 177.584 -0.128 0.000 1.175 97 A CA 1.669 53.683 52.037 -0.039 0.000 0.628 97 A CB -0.604 18.448 19.000 0.087 0.000 0.814 97 A HN 0.410 nan 8.150 nan 0.000 0.444 98 A N -0.651 121.965 122.820 -0.341 0.000 1.902 98 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 98 A C 2.124 179.518 177.584 -0.317 0.000 1.181 98 A CA 1.744 53.443 52.037 -0.564 0.000 0.623 98 A CB -0.549 17.597 19.000 -1.424 0.000 0.818 98 A HN 0.622 nan 8.150 nan 0.000 0.443 99 L N -0.491 120.702 121.223 -0.050 0.000 2.109 99 L HA 0.036 4.375 4.340 -0.001 0.000 0.207 99 L C 2.661 179.608 176.870 0.128 0.000 1.086 99 L CA 1.943 56.927 54.840 0.241 0.000 0.760 99 L CB -0.646 41.639 42.059 0.375 0.000 0.910 99 L HN 0.327 nan 8.230 nan 0.000 0.437 100 A N -0.584 122.308 122.820 0.121 0.000 1.969 100 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 100 A C 2.214 179.841 177.584 0.071 0.000 1.169 100 A CA 1.601 53.690 52.037 0.088 0.000 0.635 100 A CB -0.870 18.180 19.000 0.083 0.000 0.810 100 A HN 0.613 nan 8.150 nan 0.000 0.445 101 N N 0.123 118.841 118.700 0.031 0.000 2.084 101 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 101 N C 1.790 177.368 175.510 0.113 0.000 1.030 101 N CA 2.017 55.101 53.050 0.055 0.000 0.849 101 N CB -0.319 38.190 38.487 0.036 0.000 1.012 101 N HN 0.569 nan 8.380 nan 0.000 0.423 102 M N -0.012 119.605 119.600 0.028 0.000 2.117 102 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 102 M C 2.269 178.524 176.300 -0.075 0.000 1.065 102 M CA 1.115 56.344 55.300 -0.119 0.000 1.114 102 M CB -0.292 32.107 32.600 -0.336 0.000 1.361 102 M HN -0.063 nan 8.290 nan 0.000 0.408 103 V N 0.001 119.909 119.914 -0.010 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.151 178.280 176.094 0.058 0.000 1.051 103 V CA 1.913 64.213 62.300 -0.000 0.000 1.036 103 V CB -0.760 31.062 31.823 -0.002 0.000 0.654 103 V HN 0.368 nan 8.190 nan 0.000 0.451 104 F N 0.468 120.406 119.950 -0.021 0.000 2.126 104 F HA -0.241 4.285 4.527 -0.002 0.000 0.299 104 F C 2.559 178.381 175.800 0.036 0.000 1.096 104 F CA 2.380 60.389 58.000 0.015 0.000 1.255 104 F CB -0.128 38.898 39.000 0.043 0.000 0.997 104 F HN 0.134 nan 8.300 nan 0.000 0.479 105 Q N 0.026 119.997 119.800 0.285 0.000 2.062 105 Q HA -0.150 4.189 4.340 -0.001 0.000 0.196 105 Q C 1.946 177.998 176.000 0.088 0.000 0.967 105 Q CA 1.766 57.703 55.803 0.224 0.000 0.832 105 Q CB -0.053 28.846 28.738 0.269 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.442 106 M N -2.240 117.373 119.600 0.020 0.000 2.313 106 M HA 0.398 4.877 4.480 -0.001 0.000 0.273 106 M C 0.307 176.594 176.300 -0.022 0.000 1.049 106 M CA 0.489 55.788 55.300 -0.001 0.000 1.004 106 M CB 1.323 33.908 32.600 -0.025 0.000 1.461 106 M HN 0.102 nan 8.290 nan 0.000 0.514 107 G N 2.387 111.160 108.800 -0.046 0.000 2.716 107 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.686 107 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.686 107 G C 0.002 174.878 174.900 -0.040 0.000 1.337 107 G CA 0.106 45.175 45.100 -0.051 0.000 0.829 107 G HN 0.681 nan 8.290 nan 0.000 0.599 108 E N -0.098 120.078 120.200 -0.040 0.000 2.106 108 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 108 E C 2.257 178.850 176.600 -0.011 0.000 0.984 108 E CA 1.986 58.368 56.400 -0.031 0.000 0.806 108 E CB -0.291 29.387 29.700 -0.038 0.000 0.750 108 E HN 0.606 nan 8.360 nan 0.000 0.458 109 T N 0.268 114.817 114.554 -0.008 0.000 2.746 109 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 109 T C 1.783 176.506 174.700 0.038 0.000 1.039 109 T CA 1.336 63.442 62.100 0.009 0.000 1.142 109 T CB -0.621 68.248 68.868 0.002 0.000 0.866 109 T HN 0.442 nan 8.240 nan 0.000 0.444 110 G N 0.922 109.748 108.800 0.043 0.000 2.418 110 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.217 110 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.217 110 G C 1.681 176.688 174.900 0.178 0.000 1.158 110 G CA 0.846 46.006 45.100 0.100 0.000 0.771 110 G HN 0.449 nan 8.290 nan 0.000 0.545 111 V N 1.442 121.385 119.914 0.049 0.000 2.379 111 V HA -0.020 4.099 4.120 -0.001 0.000 0.245 111 V C 3.276 179.445 176.094 0.125 0.000 1.044 111 V CA 1.641 63.932 62.300 -0.014 0.000 1.036 111 V CB -0.726 31.007 31.823 -0.150 0.000 0.664 111 V HN 0.443 nan 8.190 nan 0.000 0.453 112 A N 0.809 123.675 122.820 0.078 0.000 2.076 112 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 112 A C 2.263 179.909 177.584 0.102 0.000 1.160 112 A CA 1.758 53.839 52.037 0.072 0.000 0.653 112 A CB -0.964 18.058 19.000 0.036 0.000 0.801 112 A HN 0.564 nan 8.150 nan 0.000 0.455 113 G N -2.130 106.756 108.800 0.144 0.000 2.598 113 G HA2 0.068 4.027 3.960 -0.001 0.000 0.215 113 G HA3 0.068 4.027 3.960 -0.001 0.000 0.215 113 G C 0.457 175.391 174.900 0.057 0.000 1.131 113 G CA 0.075 45.227 45.100 0.087 0.000 0.785 113 G HN 0.390 nan 8.290 nan 0.000 0.539 114 F N 1.971 121.903 119.950 -0.030 0.000 2.913 114 F HA 0.234 4.759 4.527 -0.003 0.000 0.306 114 F C 2.065 177.846 175.800 -0.032 0.000 1.205 114 F CA -0.407 57.576 58.000 -0.030 0.000 1.359 114 F CB -0.475 38.492 39.000 -0.054 0.000 1.260 114 F HN -0.067 nan 8.300 nan 0.000 0.545 115 T N -0.123 114.473 114.554 0.070 0.000 2.620 115 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 115 T C 2.044 176.757 174.700 0.022 0.000 1.044 115 T CA 2.055 64.176 62.100 0.035 0.000 1.161 115 T CB -0.109 68.760 68.868 0.002 0.000 0.862 115 T HN 0.342 nan 8.240 nan 0.000 0.438 116 N N 0.883 119.587 118.700 0.006 0.000 2.166 116 N HA -0.036 4.703 4.740 -0.001 0.000 0.186 116 N C 2.171 177.685 175.510 0.007 0.000 1.019 116 N CA 1.211 54.259 53.050 -0.003 0.000 0.856 116 N CB -0.506 37.971 38.487 -0.017 0.000 0.993 116 N HN 0.357 nan 8.380 nan 0.000 0.426 117 S N 1.315 117.044 115.700 0.048 0.000 2.383 117 S HA 0.063 4.532 4.470 -0.001 0.000 0.227 117 S C 2.184 176.770 174.600 -0.022 0.000 1.026 117 S CA 0.468 58.690 58.200 0.037 0.000 0.981 117 S CB -0.240 63.032 63.200 0.120 0.000 0.818 117 S HN 0.228 nan 8.310 nan 0.000 0.472 118 L N 1.331 122.559 121.223 0.009 0.000 2.017 118 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 118 L C 2.797 179.650 176.870 -0.028 0.000 1.073 118 L CA 1.487 56.319 54.840 -0.014 0.000 0.745 118 L CB -0.502 41.570 42.059 0.023 0.000 0.894 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 R N 0.376 120.863 120.500 -0.023 0.000 2.091 119 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 119 R C 2.276 178.533 176.300 -0.071 0.000 1.136 119 R CA 1.606 57.683 56.100 -0.039 0.000 0.959 119 R CB -0.175 30.106 30.300 -0.031 0.000 0.856 119 R HN 0.277 nan 8.270 nan 0.000 0.437 120 M N 0.322 119.876 119.600 -0.078 0.000 2.229 120 M HA -0.113 4.366 4.480 -0.001 0.000 0.264 120 M C 2.129 178.322 176.300 -0.179 0.000 1.063 120 M CA 1.343 56.572 55.300 -0.118 0.000 1.114 120 M CB -0.023 32.525 32.600 -0.087 0.000 1.387 120 M HN 0.200 nan 8.290 nan 0.000 0.420 121 L N -0.506 120.639 121.223 -0.129 0.000 2.056 121 L HA -0.231 4.108 4.340 -0.001 0.000 0.207 121 L C 2.577 179.369 176.870 -0.130 0.000 1.078 121 L CA 1.389 56.174 54.840 -0.092 0.000 0.749 121 L CB -0.606 41.416 42.059 -0.062 0.000 0.901 121 L HN 0.348 nan 8.230 nan 0.000 0.433 122 Q N -0.046 119.703 119.800 -0.086 0.000 2.181 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.205 122 Q C 2.014 177.932 176.000 -0.136 0.000 0.980 122 Q CA 1.514 57.276 55.803 -0.068 0.000 0.862 122 Q CB 0.094 28.811 28.738 -0.036 0.000 0.905 122 Q HN 0.512 nan 8.270 nan 0.000 0.429 123 Q N -0.252 119.433 119.800 -0.193 0.000 2.444 123 Q HA 0.008 4.347 4.340 -0.001 0.000 0.206 123 Q C -0.409 175.358 176.000 -0.388 0.000 0.948 123 Q CA 0.337 56.006 55.803 -0.223 0.000 0.946 123 Q CB 0.422 29.049 28.738 -0.186 0.000 1.027 123 Q HN 0.233 nan 8.270 nan 0.000 0.513 124 K N 0.148 120.146 120.400 -0.669 0.000 3.129 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.273 124 K C -0.588 175.176 176.600 -1.395 0.000 1.123 124 K CA 0.477 55.891 56.287 -1.454 0.000 0.800 124 K CB -1.357 30.601 32.500 -0.904 0.000 1.238 124 K HN 0.210 nan 8.250 nan 0.000 0.492 125 R N 0.593 120.608 120.500 -0.808 0.000 2.870 125 R HA 0.088 4.427 4.340 -0.001 0.000 0.254 125 R C 0.702 176.822 176.300 -0.300 0.000 1.392 125 R CA -0.298 55.525 56.100 -0.461 0.000 1.322 125 R CB -0.178 29.974 30.300 -0.247 0.000 1.205 125 R HN 0.272 nan 8.270 nan 0.000 0.597 126 W N 0.896 122.192 121.300 -0.006 0.000 2.333 126 W HA -0.188 4.472 4.660 -0.000 0.000 0.316 126 W C 1.304 177.830 176.519 0.012 0.000 1.215 126 W CA 0.525 57.874 57.345 0.007 0.000 1.278 126 W CB -0.148 29.328 29.460 0.027 0.000 1.154 126 W HN 0.375 nan 8.180 nan 0.000 0.486 127 D N 0.276 120.799 120.400 0.206 0.000 2.117 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 127 D C 1.810 178.154 176.300 0.073 0.000 0.982 127 D CA 1.552 55.627 54.000 0.125 0.000 0.828 127 D CB -0.542 40.310 40.800 0.087 0.000 0.967 127 D HN 0.300 nan 8.370 nan 0.000 0.464 128 E N 0.422 120.641 120.200 0.033 0.000 2.106 128 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 128 E C 2.074 178.683 176.600 0.015 0.000 0.984 128 E CA 1.001 57.405 56.400 0.006 0.000 0.806 128 E CB -0.049 29.634 29.700 -0.029 0.000 0.750 128 E HN 0.209 nan 8.360 nan 0.000 0.458 129 A N 1.441 124.276 122.820 0.025 0.000 1.902 129 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 129 A C 2.400 180.020 177.584 0.059 0.000 1.181 129 A CA 1.594 53.644 52.037 0.022 0.000 0.623 129 A CB -0.694 18.313 19.000 0.012 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.565 122.316 122.820 0.101 0.000 1.908 130 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 130 A C 2.245 179.862 177.584 0.056 0.000 1.181 130 A CA 1.919 54.026 52.037 0.117 0.000 0.627 130 A CB -0.968 18.112 19.000 0.132 0.000 0.818 130 A HN 0.397 nan 8.150 nan 0.000 0.445 131 V N 1.044 120.974 119.914 0.028 0.000 2.358 131 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 131 V C 2.488 178.575 176.094 -0.012 0.000 1.047 131 V CA 2.113 64.404 62.300 -0.014 0.000 1.035 131 V CB -0.847 30.970 31.823 -0.009 0.000 0.658 131 V HN 0.761 nan 8.190 nan 0.000 0.452 132 N N 0.077 118.790 118.700 0.021 0.000 2.270 132 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 132 N C 1.838 177.409 175.510 0.101 0.000 1.016 132 N CA 1.064 54.135 53.050 0.036 0.000 0.870 132 N CB 0.002 38.507 38.487 0.031 0.000 0.979 132 N HN 0.433 nan 8.380 nan 0.000 0.431 133 L N 0.717 122.035 121.223 0.159 0.000 2.201 133 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 133 L C 2.459 179.523 176.870 0.322 0.000 1.105 133 L CA 0.994 56.045 54.840 0.351 0.000 0.775 133 L CB -0.295 42.005 42.059 0.401 0.000 0.913 133 L HN 0.154 nan 8.230 nan 0.000 0.440 134 A N -0.425 122.399 122.820 0.006 0.000 2.066 134 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 134 A C 1.343 178.803 177.584 -0.207 0.000 1.157 134 A CA 0.644 52.437 52.037 -0.407 0.000 0.670 134 A CB -0.222 18.258 19.000 -0.867 0.000 0.804 134 A HN 0.255 nan 8.150 nan 0.000 0.453 135 K N 1.873 122.254 120.400 -0.032 0.000 2.480 135 K HA 0.213 4.532 4.320 -0.001 0.000 0.241 135 K C -0.549 176.100 176.600 0.081 0.000 1.261 135 K CA 0.278 56.574 56.287 0.014 0.000 1.193 135 K CB -0.296 32.201 32.500 -0.005 0.000 1.598 135 K HN 0.521 nan 8.250 nan 0.000 0.278 136 S N -1.309 114.498 115.700 0.178 0.000 2.570 136 S HA 0.277 4.746 4.470 -0.001 0.000 0.270 136 S C 0.537 175.305 174.600 0.280 0.000 1.149 136 S CA -1.189 57.147 58.200 0.226 0.000 0.837 136 S CB 1.949 65.420 63.200 0.452 0.000 1.124 136 S HN 0.457 nan 8.310 nan 0.000 0.465 137 R N -0.192 120.450 120.500 0.237 0.000 2.091 137 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 137 R C 1.883 178.373 176.300 0.317 0.000 1.136 137 R CA 2.135 58.370 56.100 0.225 0.000 0.959 137 R CB -0.493 29.912 30.300 0.175 0.000 0.856 137 R HN 0.795 nan 8.270 nan 0.000 0.437 138 W N 0.577 122.018 121.300 0.235 0.000 2.318 138 W HA -0.305 4.355 4.660 -0.000 0.000 0.313 138 W C 1.861 178.514 176.519 0.223 0.000 1.221 138 W CA 1.893 59.383 57.345 0.241 0.000 1.266 138 W CB -0.907 28.759 29.460 0.342 0.000 1.150 138 W HN 0.209 nan 8.180 nan 0.000 0.496 139 Y N 1.574 121.888 120.300 0.023 0.000 2.242 139 Y HA -0.212 4.338 4.550 -0.001 0.000 0.291 139 Y C 2.089 177.905 175.900 -0.140 0.000 1.137 139 Y CA 2.659 60.599 58.100 -0.267 0.000 1.181 139 Y CB -0.880 37.520 38.460 -0.099 0.000 0.989 139 Y HN 0.023 nan 8.280 nan 0.000 0.527 140 N N -0.670 118.077 118.700 0.079 0.000 2.270 140 N HA -0.159 4.580 4.740 -0.001 0.000 0.181 140 N C 1.649 177.115 175.510 -0.072 0.000 1.016 140 N CA 1.262 54.310 53.050 -0.004 0.000 0.870 140 N CB -0.040 38.503 38.487 0.094 0.000 0.979 140 N HN 0.360 nan 8.380 nan 0.000 0.431 141 Q N -0.435 119.346 119.800 -0.032 0.000 2.123 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.196 141 Q C 0.487 176.436 176.000 -0.084 0.000 0.958 141 Q CA 1.109 56.896 55.803 -0.027 0.000 0.841 141 Q CB -0.030 28.737 28.738 0.047 0.000 0.915 141 Q HN 0.421 nan 8.270 nan 0.000 0.455 142 T N -1.677 112.784 114.554 -0.156 0.000 3.410 142 T HA 0.302 4.651 4.350 -0.001 0.000 0.328 142 T C -2.364 172.110 174.700 -0.377 0.000 1.567 142 T CA -1.641 60.343 62.100 -0.193 0.000 1.626 142 T CB 1.392 70.211 68.868 -0.081 0.000 0.939 142 T HN -0.127 nan 8.240 nan 0.000 0.656 143 P HA -0.099 nan 4.420 nan 0.000 0.215 143 P C 1.346 178.375 177.300 -0.452 0.000 1.157 143 P CA 1.141 63.838 63.100 -0.672 0.000 0.868 143 P CB 0.177 31.509 31.700 -0.612 0.000 0.788 144 N N -0.353 118.180 118.700 -0.279 0.000 2.166 144 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 144 N C 1.990 177.399 175.510 -0.168 0.000 1.019 144 N CA 0.933 53.869 53.050 -0.191 0.000 0.856 144 N CB -0.672 37.735 38.487 -0.134 0.000 0.993 144 N HN 0.202 nan 8.380 nan 0.000 0.426 145 R N 0.846 121.254 120.500 -0.153 0.000 2.062 145 R HA 0.034 4.373 4.340 -0.001 0.000 0.229 145 R C 2.062 178.304 176.300 -0.098 0.000 1.128 145 R CA 1.222 57.281 56.100 -0.068 0.000 0.960 145 R CB -0.237 30.077 30.300 0.023 0.000 0.855 145 R HN 0.146 nan 8.270 nan 0.000 0.432 146 A N 1.538 124.143 122.820 -0.358 0.000 1.917 146 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 146 A C 2.034 179.503 177.584 -0.192 0.000 1.182 146 A CA 1.878 53.511 52.037 -0.674 0.000 0.633 146 A CB -0.419 17.862 19.000 -1.198 0.000 0.819 146 A HN 0.371 nan 8.150 nan 0.000 0.448 147 K N -0.794 119.535 120.400 -0.118 0.000 2.063 147 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 147 K C 2.350 178.956 176.600 0.010 0.000 1.048 147 K CA 1.502 57.803 56.287 0.024 0.000 0.928 147 K CB -0.204 32.296 32.500 -0.001 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.417 120.883 120.500 -0.057 0.000 2.083 148 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 148 R C 2.319 178.667 176.300 0.079 0.000 1.137 148 R CA 1.473 57.506 56.100 -0.112 0.000 0.951 148 R CB -0.507 29.576 30.300 -0.361 0.000 0.851 148 R HN 0.029 nan 8.270 nan 0.000 0.434 149 V N 1.281 121.307 119.914 0.187 0.000 2.358 149 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 149 V C 2.264 178.479 176.094 0.202 0.000 1.047 149 V CA 1.621 64.056 62.300 0.224 0.000 1.035 149 V CB -0.378 31.685 31.823 0.400 0.000 0.658 149 V HN 0.270 nan 8.190 nan 0.000 0.452 150 I N 0.020 120.786 120.570 0.326 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 150 I C 2.545 178.805 176.117 0.238 0.000 1.100 150 I CA 1.870 63.398 61.300 0.380 0.000 1.374 150 I CB -0.549 37.628 38.000 0.295 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N -0.145 114.489 114.554 0.133 0.000 2.788 151 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 151 T C 1.863 176.579 174.700 0.027 0.000 1.044 151 T CA 1.901 64.045 62.100 0.073 0.000 1.139 151 T CB -0.299 68.590 68.868 0.035 0.000 0.867 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.550 116.105 114.554 0.001 0.000 2.746 152 T HA -0.018 4.332 4.350 -0.001 0.000 0.267 152 T C 1.509 176.088 174.700 -0.202 0.000 1.039 152 T CA 0.945 62.959 62.100 -0.144 0.000 1.142 152 T CB -0.413 68.340 68.868 -0.191 0.000 0.866 152 T HN 0.280 nan 8.240 nan 0.000 0.444 153 F N 1.167 121.066 119.950 -0.085 0.000 2.259 153 F HA 0.164 4.691 4.527 -0.001 0.000 0.298 153 F C 2.529 178.208 175.800 -0.201 0.000 1.088 153 F CA 0.395 58.313 58.000 -0.136 0.000 1.358 153 F CB -0.359 38.669 39.000 0.047 0.000 1.040 153 F HN -0.033 nan 8.300 nan 0.000 0.505 154 R N -0.142 120.436 120.500 0.129 0.000 2.075 154 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 154 R C 2.127 178.365 176.300 -0.103 0.000 1.126 154 R CA 2.054 58.202 56.100 0.080 0.000 0.963 154 R CB -0.354 30.014 30.300 0.113 0.000 0.858 154 R HN 0.390 nan 8.270 nan 0.000 0.435 155 T N -4.619 109.848 114.554 -0.146 0.000 3.037 155 T HA 0.196 4.545 4.350 -0.001 0.000 0.252 155 T C 1.309 175.834 174.700 -0.292 0.000 1.073 155 T CA 0.510 62.503 62.100 -0.178 0.000 1.091 155 T CB 0.763 69.571 68.868 -0.100 0.000 0.935 155 T HN 0.380 nan 8.240 nan 0.000 0.488 156 G N 1.757 110.322 108.800 -0.393 0.000 2.155 156 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 156 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 156 G C 0.273 174.938 174.900 -0.393 0.000 0.983 156 G CA 0.847 45.680 45.100 -0.445 0.000 0.676 156 G HN 1.219 nan 8.290 nan 0.000 0.528 157 T N -4.553 109.805 114.554 -0.327 0.000 2.883 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.284 157 T C 0.387 174.907 174.700 -0.300 0.000 1.041 157 T CA -0.436 61.496 62.100 -0.279 0.000 1.007 157 T CB 1.347 70.158 68.868 -0.094 0.000 1.220 157 T HN 0.290 nan 8.240 nan 0.000 0.552 158 W N 0.253 121.553 121.300 -0.000 0.000 3.325 158 W HA 0.265 4.924 4.660 -0.001 0.000 0.370 158 W C 0.944 177.529 176.519 0.109 0.000 1.169 158 W CA -0.579 56.802 57.345 0.059 0.000 1.874 158 W CB 0.023 29.498 29.460 0.024 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.971 121.504 120.400 0.221 0.000 2.149 159 D HA -0.234 4.405 4.640 -0.001 0.000 0.194 159 D C 2.217 178.589 176.300 0.120 0.000 1.001 159 D CA 1.864 55.950 54.000 0.144 0.000 0.849 159 D CB -0.535 40.305 40.800 0.067 0.000 0.939 159 D HN 0.200 nan 8.370 nan 0.000 0.449 160 A N -0.696 122.187 122.820 0.106 0.000 2.172 160 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 160 A C 1.292 178.757 177.584 -0.198 0.000 1.154 160 A CA 0.762 52.761 52.037 -0.064 0.000 0.701 160 A CB -0.528 18.384 19.000 -0.147 0.000 0.789 160 A HN 0.284 nan 8.150 nan 0.000 0.465 161 Y N -0.296 120.070 120.300 0.111 0.000 2.467 161 Y HA 0.235 4.784 4.550 -0.002 0.000 0.250 161 Y C 1.016 176.946 175.900 0.050 0.000 1.155 161 Y CA -0.029 58.124 58.100 0.089 0.000 1.249 161 Y CB 0.378 38.919 38.460 0.134 0.000 1.146 161 Y HN 0.112 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.562 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543