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 1lyi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVIDK DEAEKLFNQD VDAAVRGILR 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 0.000 175.747 176.300 -0.922 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.887 0.000 0.988 1 M CB 0.000 31.694 32.600 -1.510 0.000 1.302 2 N N 1.964 120.222 118.700 -0.737 0.000 2.972 2 N HA 0.529 5.269 4.740 -0.001 0.000 0.262 2 N C -0.069 175.275 175.510 -0.277 0.000 1.478 2 N CA -0.740 52.096 53.050 -0.356 0.000 0.841 2 N CB 0.375 38.816 38.487 -0.076 0.000 1.512 2 N HN 0.611 nan 8.380 nan 0.000 0.548 3 I N -0.393 120.148 120.570 -0.050 0.000 2.208 3 I HA -0.017 4.152 4.170 -0.001 0.000 0.245 3 I C 1.138 177.129 176.117 -0.209 0.000 1.097 3 I CA 1.428 62.657 61.300 -0.119 0.000 1.363 3 I CB -0.488 37.418 38.000 -0.157 0.000 1.051 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 1.010 120.866 119.950 -0.157 0.000 2.102 4 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 4 F C 2.515 178.335 175.800 0.033 0.000 1.105 4 F CA 1.902 59.838 58.000 -0.107 0.000 1.239 4 F CB -0.777 38.134 39.000 -0.147 0.000 0.991 4 F HN 0.105 nan 8.300 nan 0.000 0.474 5 E N -0.218 120.042 120.200 0.101 0.000 2.110 5 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 5 E C 2.202 178.742 176.600 -0.100 0.000 0.988 5 E CA 1.288 57.678 56.400 -0.018 0.000 0.804 5 E CB -0.278 29.333 29.700 -0.148 0.000 0.745 5 E HN 0.426 nan 8.360 nan 0.000 0.458 6 M N 0.549 120.010 119.600 -0.233 0.000 2.099 6 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 6 M C 2.056 178.268 176.300 -0.147 0.000 1.067 6 M CA 1.446 56.518 55.300 -0.381 0.000 1.124 6 M CB 0.064 32.399 32.600 -0.440 0.000 1.353 6 M HN 0.128 nan 8.290 nan 0.000 0.410 7 L N -0.309 120.860 121.223 -0.090 0.000 2.217 7 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 7 L C 2.545 179.384 176.870 -0.051 0.000 1.107 7 L CA 0.873 55.661 54.840 -0.086 0.000 0.783 7 L CB -0.505 41.425 42.059 -0.214 0.000 0.919 7 L HN 0.329 nan 8.230 nan 0.000 0.442 8 R N 0.702 121.216 120.500 0.024 0.000 2.148 8 R HA -0.105 4.235 4.340 -0.001 0.000 0.227 8 R C 1.977 178.261 176.300 -0.028 0.000 1.103 8 R CA 1.404 57.463 56.100 -0.067 0.000 0.983 8 R CB -0.324 29.983 30.300 0.011 0.000 0.874 8 R HN 0.271 nan 8.270 nan 0.000 0.451 9 I N 0.323 120.912 120.570 0.031 0.000 2.286 9 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 9 I C 1.332 177.507 176.117 0.097 0.000 1.104 9 I CA 1.270 62.620 61.300 0.083 0.000 1.397 9 I CB -0.185 37.929 38.000 0.189 0.000 1.072 9 I HN 0.173 nan 8.210 nan 0.000 0.417 10 D N 0.403 120.880 120.400 0.127 0.000 2.183 10 D HA -0.120 4.519 4.640 -0.001 0.000 0.203 10 D C 2.022 178.367 176.300 0.076 0.000 0.969 10 D CA 1.062 55.136 54.000 0.123 0.000 0.842 10 D CB 0.024 40.929 40.800 0.176 0.000 0.957 10 D HN 0.323 nan 8.370 nan 0.000 0.484 11 E N -0.152 120.068 120.200 0.033 0.000 2.389 11 E HA 0.235 4.584 4.350 -0.001 0.000 0.199 11 E C 1.352 177.957 176.600 0.007 0.000 0.978 11 E CA 0.469 56.902 56.400 0.055 0.000 0.912 11 E CB 0.945 30.678 29.700 0.055 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.633 110.406 108.800 -0.045 0.000 2.693 12 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.226 12 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.226 12 G C -0.955 173.886 174.900 -0.099 0.000 1.354 12 G CA -0.132 44.923 45.100 -0.075 0.000 0.873 12 G HN 0.187 nan 8.290 nan 0.000 0.562 13 L N -0.235 120.927 121.223 -0.101 0.000 2.476 13 L HA 0.871 5.210 4.340 -0.001 0.000 0.269 13 L C -0.234 176.588 176.870 -0.080 0.000 0.965 13 L CA -0.622 54.171 54.840 -0.078 0.000 0.845 13 L CB 1.772 43.790 42.059 -0.068 0.000 1.259 13 L HN 0.830 nan 8.230 nan 0.000 0.403 14 R N 5.485 125.966 120.500 -0.032 0.000 2.574 14 R HA 0.485 4.824 4.340 -0.001 0.000 0.288 14 R C -0.172 176.177 176.300 0.082 0.000 1.004 14 R CA -0.712 55.370 56.100 -0.030 0.000 0.895 14 R CB 1.904 32.079 30.300 -0.208 0.000 1.191 14 R HN 0.731 nan 8.270 nan 0.000 0.444 15 L N 1.255 122.512 121.223 0.056 0.000 2.592 15 L HA 0.206 4.545 4.340 -0.001 0.000 0.227 15 L C 0.431 177.351 176.870 0.084 0.000 1.127 15 L CA 0.350 55.230 54.840 0.066 0.000 0.884 15 L CB -0.207 41.874 42.059 0.037 0.000 1.065 15 L HN 0.327 nan 8.230 nan 0.000 0.457 16 K N 0.691 121.162 120.400 0.119 0.000 2.375 16 K HA 0.466 4.786 4.320 -0.001 0.000 0.249 16 K C -0.362 176.365 176.600 0.212 0.000 0.942 16 K CA -0.588 55.773 56.287 0.124 0.000 0.806 16 K CB 1.580 34.134 32.500 0.090 0.000 1.227 16 K HN -0.119 nan 8.250 nan 0.000 0.430 17 I N 5.055 125.717 120.570 0.152 0.000 2.845 17 I HA -0.029 4.140 4.170 -0.001 0.000 0.296 17 I C -0.181 176.094 176.117 0.263 0.000 1.216 17 I CA 0.594 61.984 61.300 0.151 0.000 1.438 17 I CB -0.177 37.850 38.000 0.044 0.000 1.342 17 I HN 0.656 nan 8.210 nan 0.000 0.577 18 Y N 4.165 124.568 120.300 0.171 0.000 2.677 18 Y HA 0.637 5.186 4.550 -0.002 0.000 0.334 18 Y C -1.177 174.824 175.900 0.168 0.000 1.154 18 Y CA -1.638 56.553 58.100 0.152 0.000 1.070 18 Y CB 0.878 39.390 38.460 0.087 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 1.948 122.443 120.400 0.157 0.000 2.159 19 K HA 0.240 4.560 4.320 -0.001 0.000 0.266 19 K C -0.963 175.685 176.600 0.080 0.000 0.975 19 K CA -0.801 55.460 56.287 -0.044 0.000 0.865 19 K CB 1.291 33.728 32.500 -0.106 0.000 1.087 19 K HN 0.857 nan 8.250 nan 0.000 0.446 20 D N 0.325 120.695 120.400 -0.050 0.000 2.398 20 D HA -0.072 4.567 4.640 -0.001 0.000 0.264 20 D C 1.208 177.525 176.300 0.028 0.000 1.263 20 D CA -0.215 53.835 54.000 0.084 0.000 1.037 20 D CB 0.023 40.866 40.800 0.072 0.000 1.101 20 D HN 0.554 nan 8.370 nan 0.000 0.551 21 T N -3.129 111.456 114.554 0.053 0.000 2.929 21 T HA -0.136 4.213 4.350 -0.001 0.000 0.271 21 T C 1.075 175.729 174.700 -0.076 0.000 1.085 21 T CA 0.916 63.019 62.100 0.005 0.000 1.125 21 T CB -0.257 68.630 68.868 0.032 0.000 0.874 21 T HN 0.383 nan 8.240 nan 0.000 0.494 22 E N 0.801 120.909 120.200 -0.153 0.000 2.474 22 E HA 0.246 4.596 4.350 -0.001 0.000 0.194 22 E C 1.602 177.855 176.600 -0.578 0.000 1.041 22 E CA 0.598 56.800 56.400 -0.330 0.000 0.874 22 E CB 0.243 29.712 29.700 -0.385 0.000 0.914 22 E HN 0.755 nan 8.360 nan 0.000 0.498 23 G N 1.010 109.533 108.800 -0.461 0.000 2.144 23 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 23 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 23 G C -0.269 174.320 174.900 -0.518 0.000 0.988 23 G CA -0.160 44.676 45.100 -0.439 0.000 0.659 23 G HN 0.132 nan 8.290 nan 0.000 0.522 24 Y N -0.387 119.798 120.300 -0.191 0.000 2.335 24 Y HA 0.643 5.192 4.550 -0.001 0.000 0.323 24 Y C 0.711 176.446 175.900 -0.276 0.000 1.224 24 Y CA -1.822 56.131 58.100 -0.245 0.000 1.241 24 Y CB 0.448 38.829 38.460 -0.132 0.000 1.235 24 Y HN 0.132 nan 8.280 nan 0.000 0.492 25 Y N 1.394 121.738 120.300 0.075 0.000 2.677 25 Y HA 0.193 4.742 4.550 -0.002 0.000 0.335 25 Y C 0.553 176.369 175.900 -0.141 0.000 1.162 25 Y CA 0.025 58.091 58.100 -0.056 0.000 1.483 25 Y CB -0.293 38.158 38.460 -0.015 0.000 1.209 25 Y HN 0.522 nan 8.280 nan 0.000 0.528 26 T N 4.728 119.167 114.554 -0.191 0.000 2.901 26 T HA 0.749 5.098 4.350 -0.001 0.000 0.293 26 T C -1.057 173.439 174.700 -0.341 0.000 1.084 26 T CA -0.733 61.146 62.100 -0.369 0.000 1.008 26 T CB 2.117 70.569 68.868 -0.694 0.000 1.170 26 T HN 0.487 nan 8.240 nan 0.000 0.509 27 I N -0.464 120.083 120.570 -0.039 0.000 3.093 27 I HA 0.562 4.731 4.170 -0.001 0.000 0.308 27 I C 0.652 176.946 176.117 0.296 0.000 1.303 27 I CA 0.233 61.649 61.300 0.193 0.000 0.975 27 I CB 1.637 39.725 38.000 0.148 0.000 1.286 27 I HN 0.880 nan 8.210 nan 0.000 0.459 28 G N 4.666 113.628 108.800 0.270 0.000 2.591 28 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.298 28 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.298 28 G C -0.038 174.949 174.900 0.146 0.000 1.195 28 G CA 0.483 45.683 45.100 0.167 0.000 0.989 28 G HN 0.721 nan 8.290 nan 0.000 0.551 29 I N 2.595 123.205 120.570 0.067 0.000 2.325 29 I HA 0.494 4.664 4.170 -0.001 0.000 0.285 29 I C 1.404 177.639 176.117 0.198 0.000 1.128 29 I CA 0.871 62.122 61.300 -0.081 0.000 1.261 29 I CB 0.305 37.885 38.000 -0.700 0.000 1.529 29 I HN 1.773 nan 8.210 nan 0.000 0.557 30 G N 2.475 111.464 108.800 0.315 0.000 2.179 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.257 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.257 30 G C 0.211 175.283 174.900 0.285 0.000 1.010 30 G CA 0.034 45.372 45.100 0.397 0.000 0.736 30 G HN 0.717 nan 8.290 nan 0.000 0.513 31 H N -0.216 118.950 119.070 0.160 0.000 3.004 31 H HA 0.515 5.070 4.556 -0.002 0.000 0.267 31 H C 0.736 176.060 175.328 -0.007 0.000 1.165 31 H CA -0.764 55.317 56.048 0.054 0.000 1.450 31 H CB 0.328 30.140 29.762 0.083 0.000 1.488 31 H HN 0.377 nan 8.280 nan 0.000 0.478 32 L N 5.651 126.606 121.223 -0.447 0.000 2.513 32 L HA 0.023 4.362 4.340 -0.001 0.000 0.272 32 L C -0.115 176.535 176.870 -0.366 0.000 1.187 32 L CA 0.542 55.185 54.840 -0.328 0.000 0.895 32 L CB 0.205 42.115 42.059 -0.248 0.000 1.147 32 L HN 0.862 nan 8.230 nan 0.000 0.483 33 L N 3.164 124.310 121.223 -0.128 0.000 2.189 33 L HA 0.240 4.579 4.340 -0.001 0.000 0.199 33 L C 0.877 177.722 176.870 -0.042 0.000 1.074 33 L CA 0.810 55.631 54.840 -0.032 0.000 0.783 33 L CB -0.056 42.039 42.059 0.060 0.000 0.955 33 L HN 0.798 nan 8.230 nan 0.000 0.460 34 T N -1.992 112.548 114.554 -0.023 0.000 2.830 34 T HA 0.224 4.573 4.350 -0.001 0.000 0.322 34 T C -0.380 174.256 174.700 -0.106 0.000 1.501 34 T CA -0.636 61.436 62.100 -0.046 0.000 1.036 34 T CB 1.629 70.516 68.868 0.032 0.000 1.379 34 T HN -0.020 nan 8.240 nan 0.000 0.493 35 K N 1.007 121.269 120.400 -0.231 0.000 2.393 35 K HA 0.210 4.529 4.320 -0.001 0.000 0.193 35 K C 0.926 177.504 176.600 -0.036 0.000 1.026 35 K CA -0.057 55.977 56.287 -0.422 0.000 1.064 35 K CB 0.377 32.469 32.500 -0.680 0.000 0.833 35 K HN 0.500 nan 8.250 nan 0.000 0.521 36 S N 1.696 117.416 115.700 0.032 0.000 2.576 36 S HA 0.113 4.582 4.470 -0.001 0.000 0.276 36 S C -1.853 172.866 174.600 0.198 0.000 1.339 36 S CA -1.281 56.977 58.200 0.098 0.000 1.039 36 S CB 0.729 63.972 63.200 0.073 0.000 0.902 36 S HN -0.089 nan 8.310 nan 0.000 0.516 37 P HA 0.107 nan 4.420 nan 0.000 0.242 37 P C 0.002 177.503 177.300 0.335 0.000 1.197 37 P CA 0.285 63.501 63.100 0.194 0.000 0.765 37 P CB -0.014 31.750 31.700 0.106 0.000 0.936 38 S N 0.231 116.090 115.700 0.264 0.000 2.457 38 S HA 0.228 4.697 4.470 -0.001 0.000 0.289 38 S C 0.934 175.540 174.600 0.009 0.000 1.163 38 S CA -0.705 57.588 58.200 0.154 0.000 1.078 38 S CB 0.336 63.575 63.200 0.065 0.000 0.987 38 S HN -0.116 nan 8.310 nan 0.000 0.482 39 L N 5.732 126.866 121.223 -0.149 0.000 2.275 39 L HA 0.066 4.405 4.340 -0.001 0.000 0.215 39 L C 1.702 178.399 176.870 -0.289 0.000 1.119 39 L CA 1.698 56.229 54.840 -0.515 0.000 0.790 39 L CB -0.482 41.348 42.059 -0.382 0.000 0.919 39 L HN 0.664 nan 8.230 nan 0.000 0.443 40 N N -0.211 118.407 118.700 -0.137 0.000 2.290 40 N HA 0.004 4.743 4.740 -0.001 0.000 0.179 40 N C 1.834 177.300 175.510 -0.073 0.000 1.016 40 N CA 1.198 54.195 53.050 -0.089 0.000 0.871 40 N CB -0.160 38.300 38.487 -0.046 0.000 0.987 40 N HN 0.462 nan 8.380 nan 0.000 0.431 41 A N 1.243 124.033 122.820 -0.051 0.000 1.972 41 A HA 0.005 4.324 4.320 -0.001 0.000 0.219 41 A C 2.349 179.908 177.584 -0.042 0.000 1.169 41 A CA 1.802 53.823 52.037 -0.026 0.000 0.635 41 A CB -0.599 18.406 19.000 0.009 0.000 0.810 41 A HN 0.307 nan 8.150 nan 0.000 0.446 42 A N 0.001 122.758 122.820 -0.104 0.000 1.873 42 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 42 A C 2.100 179.621 177.584 -0.105 0.000 1.186 42 A CA 1.790 53.749 52.037 -0.131 0.000 0.616 42 A CB -0.421 18.350 19.000 -0.381 0.000 0.823 42 A HN 0.540 nan 8.150 nan 0.000 0.442 43 K N -0.428 119.894 120.400 -0.130 0.000 2.097 43 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 43 K C 2.410 178.986 176.600 -0.041 0.000 1.049 43 K CA 1.288 57.528 56.287 -0.078 0.000 0.933 43 K CB -0.220 32.234 32.500 -0.076 0.000 0.717 43 K HN 0.411 nan 8.250 nan 0.000 0.442 44 S N 0.854 116.532 115.700 -0.037 0.000 2.356 44 S HA -0.150 4.319 4.470 -0.001 0.000 0.223 44 S C 1.831 176.426 174.600 -0.007 0.000 1.032 44 S CA 1.171 59.359 58.200 -0.020 0.000 1.005 44 S CB -0.076 63.113 63.200 -0.018 0.000 0.867 44 S HN 0.198 nan 8.310 nan 0.000 0.449 45 E N 0.907 121.105 120.200 -0.003 0.000 2.058 45 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 45 E C 2.107 178.725 176.600 0.029 0.000 0.997 45 E CA 0.897 57.306 56.400 0.016 0.000 0.801 45 E CB -0.734 28.980 29.700 0.023 0.000 0.746 45 E HN 0.436 nan 8.360 nan 0.000 0.450 46 L N 2.003 123.239 121.223 0.022 0.000 2.013 46 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 46 L C 1.576 178.451 176.870 0.009 0.000 1.073 46 L CA 1.990 56.844 54.840 0.024 0.000 0.753 46 L CB -0.569 41.498 42.059 0.013 0.000 0.890 46 L HN -0.050 nan 8.230 nan 0.000 0.432 47 D N -0.690 119.710 120.400 0.001 0.000 2.144 47 D HA -0.198 4.442 4.640 -0.001 0.000 0.200 47 D C 2.154 178.454 176.300 0.001 0.000 0.978 47 D CA 1.178 55.177 54.000 -0.001 0.000 0.833 47 D CB -0.024 40.773 40.800 -0.005 0.000 0.961 47 D HN 0.376 nan 8.370 nan 0.000 0.470 48 K N 0.746 121.149 120.400 0.004 0.000 2.032 48 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 48 K C 1.990 178.595 176.600 0.008 0.000 1.048 48 K CA 1.475 57.766 56.287 0.007 0.000 0.927 48 K CB -0.087 32.420 32.500 0.012 0.000 0.712 48 K HN 0.023 nan 8.250 nan 0.000 0.441 49 A N 0.759 123.587 122.820 0.013 0.000 1.933 49 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 49 A C 1.919 179.490 177.584 -0.021 0.000 1.175 49 A CA 1.313 53.350 52.037 0.000 0.000 0.628 49 A CB -0.346 18.654 19.000 -0.001 0.000 0.814 49 A HN 0.329 nan 8.150 nan 0.000 0.444 50 I N -1.547 119.013 120.570 -0.016 0.000 3.427 50 I HA 0.123 4.292 4.170 -0.001 0.000 0.288 50 I C 1.798 177.911 176.117 -0.007 0.000 1.249 50 I CA 1.216 62.507 61.300 -0.015 0.000 1.421 50 I CB -1.275 36.719 38.000 -0.011 0.000 1.086 50 I HN 0.507 nan 8.210 nan 0.000 0.448 51 G N 2.875 111.672 108.800 -0.004 0.000 2.143 51 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.248 51 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.248 51 G C 0.405 175.304 174.900 -0.002 0.000 0.991 51 G CA 0.580 45.679 45.100 -0.002 0.000 0.689 51 G HN 0.593 nan 8.290 nan 0.000 0.522 52 R N -1.861 118.638 120.500 -0.002 0.000 2.752 52 R HA 0.540 4.879 4.340 -0.001 0.000 0.271 52 R C -1.072 175.226 176.300 -0.002 0.000 1.026 52 R CA -0.918 55.181 56.100 -0.001 0.000 0.901 52 R CB 0.332 30.631 30.300 -0.001 0.000 1.243 52 R HN 0.014 nan 8.270 nan 0.000 0.463 53 N N 0.556 119.254 118.700 -0.002 0.000 2.402 53 N HA 0.051 4.791 4.740 -0.001 0.000 0.252 53 N C 0.502 176.010 175.510 -0.003 0.000 1.118 53 N CA 0.195 53.243 53.050 -0.003 0.000 0.945 53 N CB 1.294 39.779 38.487 -0.003 0.000 1.147 53 N HN 0.683 nan 8.380 nan 0.000 0.495 54 T N -0.092 114.460 114.554 -0.003 0.000 3.037 54 T HA 0.058 4.407 4.350 -0.001 0.000 0.251 54 T C 0.845 175.544 174.700 -0.001 0.000 1.079 54 T CA -0.174 61.925 62.100 -0.000 0.000 1.067 54 T CB -0.070 68.799 68.868 0.002 0.000 0.948 54 T HN 0.479 nan 8.240 nan 0.000 0.496 55 N N 1.276 119.972 118.700 -0.007 0.000 2.721 55 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 55 N C 0.993 176.499 175.510 -0.007 0.000 1.072 55 N CA 1.351 54.395 53.050 -0.009 0.000 0.710 55 N CB -1.645 36.839 38.487 -0.005 0.000 0.993 55 N HN 1.109 nan 8.380 nan 0.000 0.547 56 G N -2.968 105.826 108.800 -0.010 0.000 2.168 56 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.263 56 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.263 56 G C -0.055 174.857 174.900 0.020 0.000 0.977 56 G CA 0.538 45.636 45.100 -0.004 0.000 0.659 56 G HN 0.805 nan 8.290 nan 0.000 0.533 57 V N 1.355 121.280 119.914 0.019 0.000 2.789 57 V HA 0.808 4.927 4.120 -0.001 0.000 0.311 57 V C 0.389 176.498 176.094 0.025 0.000 1.073 57 V CA -0.390 61.927 62.300 0.029 0.000 0.921 57 V CB 2.011 33.848 31.823 0.023 0.000 1.009 57 V HN 0.756 nan 8.190 nan 0.000 0.426 58 I N 0.314 120.903 120.570 0.032 0.000 3.145 58 I HA 0.868 5.037 4.170 -0.001 0.000 0.313 58 I C -0.857 175.275 176.117 0.025 0.000 1.122 58 I CA -0.922 60.393 61.300 0.025 0.000 0.987 58 I CB 2.345 40.361 38.000 0.027 0.000 1.236 58 I HN 0.662 nan 8.210 nan 0.000 0.453 59 D N 1.239 121.650 120.400 0.020 0.000 2.388 59 D HA 0.237 4.876 4.640 -0.001 0.000 0.254 59 D C 0.674 176.987 176.300 0.022 0.000 1.111 59 D CA -0.716 53.295 54.000 0.018 0.000 0.993 59 D CB 1.438 42.246 40.800 0.013 0.000 1.118 59 D HN 0.747 nan 8.370 nan 0.000 0.502 60 K N -0.420 119.992 120.400 0.019 0.000 2.044 60 K HA -0.223 4.096 4.320 -0.001 0.000 0.210 60 K C 0.971 177.590 176.600 0.032 0.000 1.049 60 K CA 1.778 58.078 56.287 0.023 0.000 0.927 60 K CB -0.125 32.384 32.500 0.015 0.000 0.713 60 K HN 0.389 nan 8.250 nan 0.000 0.443 61 D N 0.566 120.982 120.400 0.026 0.000 2.123 61 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 61 D C 1.742 178.063 176.300 0.036 0.000 0.992 61 D CA 1.241 55.258 54.000 0.029 0.000 0.833 61 D CB -0.110 40.701 40.800 0.017 0.000 0.954 61 D HN 0.386 nan 8.370 nan 0.000 0.455 62 E N 0.387 120.603 120.200 0.028 0.000 2.077 62 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 62 E C 2.098 178.718 176.600 0.033 0.000 0.989 62 E CA 0.986 57.399 56.400 0.022 0.000 0.800 62 E CB -0.049 29.660 29.700 0.014 0.000 0.746 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 1.258 124.105 122.820 0.045 0.000 1.902 63 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 63 A C 1.904 179.562 177.584 0.123 0.000 1.181 63 A CA 1.529 53.605 52.037 0.064 0.000 0.623 63 A CB -0.361 18.669 19.000 0.050 0.000 0.818 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.745 119.534 120.200 0.131 0.000 2.152 64 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 64 E C 2.046 178.775 176.600 0.216 0.000 0.983 64 E CA 1.176 57.708 56.400 0.220 0.000 0.818 64 E CB -0.055 29.736 29.700 0.151 0.000 0.758 64 E HN 0.671 nan 8.360 nan 0.000 0.467 65 K N 1.106 121.580 120.400 0.123 0.000 2.026 65 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 65 K C 2.019 178.685 176.600 0.111 0.000 1.048 65 K CA 0.929 57.272 56.287 0.093 0.000 0.929 65 K CB -0.053 32.474 32.500 0.045 0.000 0.713 65 K HN 0.045 nan 8.250 nan 0.000 0.439 66 L N 0.212 121.485 121.223 0.083 0.000 2.042 66 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 66 L C 2.446 179.460 176.870 0.239 0.000 1.076 66 L CA 1.059 55.917 54.840 0.029 0.000 0.749 66 L CB -0.555 41.399 42.059 -0.175 0.000 0.893 66 L HN 0.237 nan 8.230 nan 0.000 0.432 67 F N 1.555 121.595 119.950 0.150 0.000 2.095 67 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 67 F C 2.464 178.440 175.800 0.294 0.000 1.104 67 F CA 1.543 59.701 58.000 0.263 0.000 1.232 67 F CB -0.661 38.485 39.000 0.244 0.000 0.987 67 F HN 0.128 nan 8.300 nan 0.000 0.475 68 N N 0.582 119.453 118.700 0.284 0.000 2.069 68 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 68 N C 1.855 177.450 175.510 0.142 0.000 1.031 68 N CA 1.766 54.937 53.050 0.201 0.000 0.852 68 N CB -0.653 37.915 38.487 0.135 0.000 1.018 68 N HN 0.520 nan 8.380 nan 0.000 0.423 69 Q N 0.275 120.156 119.800 0.135 0.000 2.084 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.091 177.159 176.000 0.113 0.000 0.978 69 Q CA 1.185 57.048 55.803 0.101 0.000 0.844 69 Q CB -0.039 28.747 28.738 0.081 0.000 0.898 69 Q HN 0.370 nan 8.270 nan 0.000 0.426 70 D N -0.090 120.422 120.400 0.187 0.000 2.144 70 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 70 D C 1.964 178.373 176.300 0.181 0.000 0.978 70 D CA 0.789 54.902 54.000 0.187 0.000 0.833 70 D CB -0.068 40.879 40.800 0.245 0.000 0.961 70 D HN 0.056 nan 8.370 nan 0.000 0.470 71 V N 1.031 121.010 119.914 0.110 0.000 2.307 71 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 71 V C 2.150 178.215 176.094 -0.049 0.000 1.045 71 V CA 1.749 63.999 62.300 -0.083 0.000 1.024 71 V CB -0.445 30.982 31.823 -0.661 0.000 0.651 71 V HN 0.067 nan 8.190 nan 0.000 0.449 72 D N 0.360 120.755 120.400 -0.009 0.000 2.116 72 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 72 D C 2.133 178.433 176.300 0.000 0.000 0.998 72 D CA 1.783 55.789 54.000 0.011 0.000 0.836 72 D CB -0.207 40.618 40.800 0.041 0.000 0.951 72 D HN 0.361 nan 8.370 nan 0.000 0.449 73 A N 0.485 123.313 122.820 0.013 0.000 1.908 73 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 73 A C 2.385 179.957 177.584 -0.020 0.000 1.181 73 A CA 2.566 54.601 52.037 -0.003 0.000 0.627 73 A CB -1.207 17.795 19.000 0.002 0.000 0.818 73 A HN 0.340 nan 8.150 nan 0.000 0.445 74 A N -0.456 122.362 122.820 -0.003 0.000 1.859 74 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 74 A C 2.251 179.801 177.584 -0.056 0.000 1.198 74 A CA 2.132 54.167 52.037 -0.004 0.000 0.629 74 A CB -1.245 17.804 19.000 0.081 0.000 0.830 74 A HN 0.498 nan 8.150 nan 0.000 0.446 75 V N -0.052 119.819 119.914 -0.073 0.000 2.282 75 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 75 V C 2.675 178.663 176.094 -0.177 0.000 1.057 75 V CA 2.502 64.712 62.300 -0.150 0.000 1.032 75 V CB -0.887 30.877 31.823 -0.098 0.000 0.645 75 V HN 0.535 nan 8.190 nan 0.000 0.447 76 R N -0.037 120.402 120.500 -0.100 0.000 2.092 76 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 76 R C 2.484 178.734 176.300 -0.084 0.000 1.119 76 R CA 1.326 57.377 56.100 -0.082 0.000 0.970 76 R CB -0.791 29.482 30.300 -0.045 0.000 0.864 76 R HN 0.612 nan 8.270 nan 0.000 0.440 77 G N 1.077 109.831 108.800 -0.076 0.000 2.418 77 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G C 1.428 176.276 174.900 -0.087 0.000 1.158 77 G CA 0.570 45.630 45.100 -0.068 0.000 0.771 77 G HN 0.166 nan 8.290 nan 0.000 0.545 78 I N 0.443 120.933 120.570 -0.132 0.000 2.226 78 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 78 I C 2.492 178.505 176.117 -0.173 0.000 1.100 78 I CA 0.785 61.984 61.300 -0.168 0.000 1.374 78 I CB -0.138 37.678 38.000 -0.308 0.000 1.057 78 I HN 0.123 nan 8.210 nan 0.000 0.413 79 L N -0.179 120.922 121.223 -0.203 0.000 2.376 79 L HA -0.080 4.259 4.340 -0.001 0.000 0.219 79 L C 2.280 179.107 176.870 -0.073 0.000 1.133 79 L CA 0.855 55.608 54.840 -0.144 0.000 0.816 79 L CB -0.467 41.510 42.059 -0.137 0.000 0.933 79 L HN 0.128 nan 8.230 nan 0.000 0.449 80 R N -0.522 119.940 120.500 -0.064 0.000 2.312 80 R HA 0.096 4.435 4.340 -0.001 0.000 0.205 80 R C 0.530 176.812 176.300 -0.031 0.000 0.904 80 R CA -0.149 55.928 56.100 -0.039 0.000 1.052 80 R CB 0.152 30.431 30.300 -0.036 0.000 1.014 80 R HN 0.226 nan 8.270 nan 0.000 0.503 81 N N 0.599 119.277 118.700 -0.036 0.000 2.419 81 N HA 0.085 4.824 4.740 -0.001 0.000 0.264 81 N C 0.414 175.918 175.510 -0.010 0.000 1.031 81 N CA 0.083 53.119 53.050 -0.022 0.000 0.951 81 N CB 1.764 40.236 38.487 -0.025 0.000 1.101 81 N HN 0.027 nan 8.380 nan 0.000 0.488 82 A N 4.192 127.010 122.820 -0.004 0.000 2.070 82 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 82 A C 1.836 179.425 177.584 0.009 0.000 1.159 82 A CA 1.392 53.431 52.037 0.002 0.000 0.656 82 A CB 0.042 19.043 19.000 0.002 0.000 0.800 82 A HN 0.692 nan 8.150 nan 0.000 0.453 83 K N -0.774 119.632 120.400 0.009 0.000 2.284 83 K HA 0.312 4.631 4.320 -0.001 0.000 0.198 83 K C 1.595 178.209 176.600 0.023 0.000 1.048 83 K CA 0.425 56.721 56.287 0.015 0.000 0.987 83 K CB -0.051 32.459 32.500 0.016 0.000 0.800 83 K HN 0.443 nan 8.250 nan 0.000 0.486 84 L N 0.290 121.524 121.223 0.019 0.000 2.168 84 L HA 0.042 4.381 4.340 -0.001 0.000 0.203 84 L C 2.308 179.215 176.870 0.062 0.000 1.078 84 L CA 0.701 55.561 54.840 0.033 0.000 0.780 84 L CB -0.256 41.807 42.059 0.007 0.000 0.939 84 L HN 0.091 nan 8.230 nan 0.000 0.451 85 K N 0.741 121.163 120.400 0.036 0.000 2.059 85 K HA -0.201 4.118 4.320 -0.001 0.000 0.212 85 K C -0.610 176.056 176.600 0.111 0.000 1.050 85 K CA 1.887 58.209 56.287 0.058 0.000 0.927 85 K CB -0.760 31.753 32.500 0.021 0.000 0.714 85 K HN 0.179 nan 8.250 nan 0.000 0.447 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.432 178.784 177.300 0.088 0.000 1.149 86 P CA 0.910 64.053 63.100 0.072 0.000 0.817 86 P CB 0.027 31.753 31.700 0.043 0.000 0.785 87 V N -1.058 118.915 119.914 0.098 0.000 2.270 87 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 87 V C 2.427 178.614 176.094 0.154 0.000 1.043 87 V CA 1.706 64.069 62.300 0.105 0.000 1.014 87 V CB -1.546 30.328 31.823 0.085 0.000 0.645 87 V HN -0.014 nan 8.190 nan 0.000 0.447 88 Y N 1.526 121.857 120.300 0.052 0.000 2.114 88 Y HA -0.303 4.245 4.550 -0.003 0.000 0.282 88 Y C 2.446 178.378 175.900 0.054 0.000 1.165 88 Y CA 2.219 60.353 58.100 0.058 0.000 1.148 88 Y CB -0.358 38.127 38.460 0.041 0.000 0.972 88 Y HN 0.316 nan 8.280 nan 0.000 0.504 89 D N -0.792 119.733 120.400 0.208 0.000 2.149 89 D HA -0.185 4.454 4.640 -0.001 0.000 0.198 89 D C 2.399 178.724 176.300 0.041 0.000 0.990 89 D CA 1.722 55.789 54.000 0.111 0.000 0.839 89 D CB -0.546 40.320 40.800 0.110 0.000 0.948 89 D HN 0.500 nan 8.370 nan 0.000 0.460 90 S N -0.499 115.233 115.700 0.053 0.000 2.481 90 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 90 S C 1.081 175.714 174.600 0.055 0.000 0.996 90 S CA 0.022 58.252 58.200 0.050 0.000 0.942 90 S CB -0.227 63.008 63.200 0.058 0.000 0.768 90 S HN 0.111 nan 8.310 nan 0.000 0.520 91 L N 2.896 124.125 121.223 0.010 0.000 2.421 91 L HA 0.365 4.704 4.340 -0.001 0.000 0.263 91 L C 0.685 177.511 176.870 -0.073 0.000 1.122 91 L CA -0.906 53.937 54.840 0.005 0.000 0.804 91 L CB 0.489 42.533 42.059 -0.024 0.000 1.150 91 L HN 0.380 nan 8.230 nan 0.000 0.457 92 D N 1.028 121.387 120.400 -0.069 0.000 2.414 92 D HA 0.091 4.730 4.640 -0.001 0.000 0.251 92 D C 0.779 176.980 176.300 -0.166 0.000 1.252 92 D CA -0.130 53.807 54.000 -0.104 0.000 0.999 92 D CB 1.303 42.039 40.800 -0.107 0.000 1.093 92 D HN 0.564 nan 8.370 nan 0.000 0.515 93 A N 0.441 123.179 122.820 -0.136 0.000 1.908 93 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 93 A C 2.392 179.872 177.584 -0.173 0.000 1.181 93 A CA 1.585 53.550 52.037 -0.121 0.000 0.627 93 A CB -0.917 18.062 19.000 -0.035 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.445 94 V N -0.025 119.716 119.914 -0.288 0.000 2.270 94 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 94 V C 2.607 178.376 176.094 -0.541 0.000 1.043 94 V CA 2.224 64.177 62.300 -0.579 0.000 1.014 94 V CB -0.853 30.492 31.823 -0.796 0.000 0.645 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.202 120.053 120.500 -0.408 0.000 2.096 95 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 95 R C 2.523 178.702 176.300 -0.201 0.000 1.127 95 R CA 1.334 57.248 56.100 -0.310 0.000 0.968 95 R CB -0.381 29.817 30.300 -0.170 0.000 0.861 95 R HN 0.486 nan 8.270 nan 0.000 0.440 96 R N 0.435 120.807 120.500 -0.212 0.000 2.091 96 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 96 R C 2.362 178.633 176.300 -0.049 0.000 1.136 96 R CA 1.528 57.495 56.100 -0.221 0.000 0.959 96 R CB -0.439 29.555 30.300 -0.510 0.000 0.856 96 R HN 0.226 nan 8.270 nan 0.000 0.437 97 A N 1.219 123.975 122.820 -0.107 0.000 1.902 97 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 97 A C 2.385 179.897 177.584 -0.120 0.000 1.181 97 A CA 1.704 53.717 52.037 -0.040 0.000 0.623 97 A CB -0.639 18.422 19.000 0.102 0.000 0.818 97 A HN 0.415 nan 8.150 nan 0.000 0.443 98 A N -0.599 122.019 122.820 -0.337 0.000 1.902 98 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 98 A C 2.145 179.551 177.584 -0.296 0.000 1.181 98 A CA 1.765 53.470 52.037 -0.554 0.000 0.623 98 A CB -0.588 17.546 19.000 -1.443 0.000 0.818 98 A HN 0.677 nan 8.150 nan 0.000 0.443 99 L N -0.214 120.989 121.223 -0.032 0.000 2.093 99 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 99 L C 2.173 179.121 176.870 0.129 0.000 1.085 99 L CA 1.468 56.456 54.840 0.246 0.000 0.755 99 L CB -0.313 41.966 42.059 0.367 0.000 0.904 99 L HN 0.430 nan 8.230 nan 0.000 0.435 100 I N -0.378 120.262 120.570 0.116 0.000 2.286 100 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 100 I C 2.351 178.512 176.117 0.074 0.000 1.115 100 I CA 1.184 62.537 61.300 0.089 0.000 1.392 100 I CB -0.588 37.456 38.000 0.073 0.000 1.065 100 I HN 0.448 nan 8.210 nan 0.000 0.418 101 N N 1.547 120.269 118.700 0.037 0.000 2.043 101 N HA -0.203 4.536 4.740 -0.001 0.000 0.193 101 N C 1.994 177.574 175.510 0.115 0.000 1.037 101 N CA 1.807 54.892 53.050 0.058 0.000 0.851 101 N CB -0.119 38.394 38.487 0.044 0.000 1.027 101 N HN 0.259 nan 8.380 nan 0.000 0.422 102 M N 0.205 119.831 119.600 0.044 0.000 2.108 102 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 102 M C 2.228 178.491 176.300 -0.061 0.000 1.066 102 M CA 1.219 56.464 55.300 -0.092 0.000 1.107 102 M CB -0.222 32.202 32.600 -0.293 0.000 1.356 102 M HN -0.028 nan 8.290 nan 0.000 0.406 103 V N -0.330 119.583 119.914 -0.001 0.000 2.515 103 V HA -0.248 3.871 4.120 -0.001 0.000 0.250 103 V C 2.069 178.209 176.094 0.076 0.000 1.058 103 V CA 1.642 63.946 62.300 0.006 0.000 1.064 103 V CB -0.810 31.016 31.823 0.004 0.000 0.675 103 V HN 0.380 nan 8.190 nan 0.000 0.461 104 F N 0.715 120.658 119.950 -0.011 0.000 2.186 104 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 104 F C 2.490 178.315 175.800 0.041 0.000 1.090 104 F CA 2.233 60.246 58.000 0.022 0.000 1.307 104 F CB -0.116 38.914 39.000 0.050 0.000 1.019 104 F HN 0.128 nan 8.300 nan 0.000 0.489 105 Q N 0.091 120.084 119.800 0.322 0.000 2.096 105 Q HA -0.127 4.212 4.340 -0.001 0.000 0.197 105 Q C 1.873 177.936 176.000 0.106 0.000 0.964 105 Q CA 1.753 57.707 55.803 0.251 0.000 0.838 105 Q CB -0.031 28.880 28.738 0.289 0.000 0.906 105 Q HN 0.615 nan 8.270 nan 0.000 0.444 106 M N -2.308 117.310 119.600 0.029 0.000 2.347 106 M HA 0.406 4.885 4.480 -0.001 0.000 0.302 106 M C 0.340 176.627 176.300 -0.022 0.000 1.051 106 M CA 0.399 55.700 55.300 0.002 0.000 0.988 106 M CB 1.354 33.934 32.600 -0.034 0.000 1.475 106 M HN 0.105 nan 8.290 nan 0.000 0.530 107 G N 2.077 110.853 108.800 -0.040 0.000 2.785 107 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.685 107 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.685 107 G C -0.006 174.870 174.900 -0.041 0.000 1.480 107 G CA 0.174 45.245 45.100 -0.049 0.000 0.915 107 G HN 0.633 nan 8.290 nan 0.000 0.576 108 E N -0.439 119.738 120.200 -0.039 0.000 2.085 108 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 108 E C 2.547 179.138 176.600 -0.015 0.000 0.994 108 E CA 2.086 58.467 56.400 -0.031 0.000 0.801 108 E CB -0.230 29.450 29.700 -0.034 0.000 0.743 108 E HN 0.647 nan 8.360 nan 0.000 0.453 109 T N -0.065 114.484 114.554 -0.009 0.000 2.708 109 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 109 T C 1.739 176.461 174.700 0.037 0.000 1.037 109 T CA 1.284 63.389 62.100 0.008 0.000 1.146 109 T CB -0.752 68.118 68.868 0.002 0.000 0.865 109 T HN 0.414 nan 8.240 nan 0.000 0.435 110 G N 1.235 110.060 108.800 0.040 0.000 2.459 110 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 110 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 110 G C 1.721 176.718 174.900 0.161 0.000 1.183 110 G CA 1.103 46.263 45.100 0.100 0.000 0.776 110 G HN 0.441 nan 8.290 nan 0.000 0.552 111 V N 1.685 121.599 119.914 -0.000 0.000 2.343 111 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 111 V C 3.340 179.473 176.094 0.065 0.000 1.051 111 V CA 1.928 64.162 62.300 -0.110 0.000 1.036 111 V CB -0.968 30.728 31.823 -0.212 0.000 0.654 111 V HN 0.488 nan 8.190 nan 0.000 0.451 112 A N 0.674 123.526 122.820 0.053 0.000 2.024 112 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 112 A C 2.284 179.926 177.584 0.097 0.000 1.164 112 A CA 1.805 53.877 52.037 0.057 0.000 0.643 112 A CB -1.000 18.016 19.000 0.027 0.000 0.806 112 A HN 0.575 nan 8.150 nan 0.000 0.451 113 G N -2.102 106.787 108.800 0.148 0.000 2.679 113 G HA2 0.086 4.045 3.960 -0.001 0.000 0.212 113 G HA3 0.086 4.045 3.960 -0.001 0.000 0.212 113 G C 0.403 175.373 174.900 0.116 0.000 1.137 113 G CA 0.036 45.206 45.100 0.116 0.000 0.787 113 G HN 0.375 nan 8.290 nan 0.000 0.534 114 F N 2.186 122.112 119.950 -0.039 0.000 2.833 114 F HA 0.229 4.755 4.527 -0.003 0.000 0.327 114 F C 2.043 177.820 175.800 -0.039 0.000 1.184 114 F CA -0.570 57.407 58.000 -0.039 0.000 1.328 114 F CB -0.705 38.255 39.000 -0.067 0.000 1.440 114 F HN -0.069 nan 8.300 nan 0.000 0.569 115 T N -0.081 114.517 114.554 0.073 0.000 2.567 115 T HA -0.334 4.015 4.350 -0.001 0.000 0.261 115 T C 2.026 176.740 174.700 0.022 0.000 1.123 115 T CA 2.219 64.339 62.100 0.034 0.000 1.166 115 T CB -0.146 68.724 68.868 0.004 0.000 0.860 115 T HN 0.370 nan 8.240 nan 0.000 0.436 116 N N 0.941 119.646 118.700 0.009 0.000 2.120 116 N HA -0.047 4.692 4.740 -0.001 0.000 0.188 116 N C 2.212 177.725 175.510 0.005 0.000 1.024 116 N CA 1.388 54.437 53.050 -0.002 0.000 0.852 116 N CB -0.591 37.887 38.487 -0.014 0.000 1.003 116 N HN 0.381 nan 8.380 nan 0.000 0.424 117 S N 1.535 117.260 115.700 0.041 0.000 2.368 117 S HA 0.042 4.511 4.470 -0.001 0.000 0.224 117 S C 2.206 176.788 174.600 -0.031 0.000 1.029 117 S CA 0.532 58.749 58.200 0.029 0.000 0.988 117 S CB -0.323 62.942 63.200 0.108 0.000 0.838 117 S HN 0.228 nan 8.310 nan 0.000 0.462 118 L N 1.157 122.377 121.223 -0.006 0.000 2.083 118 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 118 L C 2.837 179.687 176.870 -0.034 0.000 1.083 118 L CA 1.342 56.164 54.840 -0.030 0.000 0.752 118 L CB -0.434 41.630 42.059 0.008 0.000 0.899 118 L HN 0.286 nan 8.230 nan 0.000 0.433 119 R N 0.262 120.745 120.500 -0.027 0.000 2.090 119 R HA -0.127 4.212 4.340 -0.001 0.000 0.228 119 R C 2.286 178.546 176.300 -0.068 0.000 1.110 119 R CA 1.213 57.290 56.100 -0.039 0.000 0.973 119 R CB -0.086 30.196 30.300 -0.031 0.000 0.869 119 R HN 0.284 nan 8.270 nan 0.000 0.440 120 M N 0.453 120.011 119.600 -0.071 0.000 2.175 120 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 120 M C 2.179 178.389 176.300 -0.150 0.000 1.063 120 M CA 1.450 56.687 55.300 -0.105 0.000 1.119 120 M CB -0.122 32.431 32.600 -0.078 0.000 1.377 120 M HN 0.164 nan 8.290 nan 0.000 0.415 121 L N -0.317 120.843 121.223 -0.106 0.000 2.046 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.643 179.465 176.870 -0.080 0.000 1.077 121 L CA 1.453 56.262 54.840 -0.050 0.000 0.747 121 L CB -0.684 41.334 42.059 -0.070 0.000 0.896 121 L HN 0.394 nan 8.230 nan 0.000 0.432 122 Q N 0.055 119.816 119.800 -0.065 0.000 2.135 122 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 122 Q C 1.973 177.902 176.000 -0.118 0.000 0.981 122 Q CA 1.540 57.313 55.803 -0.050 0.000 0.856 122 Q CB 0.090 28.813 28.738 -0.025 0.000 0.902 122 Q HN 0.543 nan 8.270 nan 0.000 0.425 123 Q N -0.221 119.472 119.800 -0.178 0.000 2.444 123 Q HA 0.023 4.362 4.340 -0.001 0.000 0.206 123 Q C -0.416 175.352 176.000 -0.387 0.000 0.948 123 Q CA 0.268 55.940 55.803 -0.218 0.000 0.946 123 Q CB 0.438 29.070 28.738 -0.178 0.000 1.027 123 Q HN 0.213 nan 8.270 nan 0.000 0.513 124 K N 0.236 120.236 120.400 -0.667 0.000 3.129 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.273 124 K C -0.639 175.127 176.600 -1.390 0.000 1.123 124 K CA 0.530 55.951 56.287 -1.443 0.000 0.800 124 K CB -1.395 30.581 32.500 -0.875 0.000 1.238 124 K HN 0.246 nan 8.250 nan 0.000 0.492 125 R N 0.464 120.468 120.500 -0.828 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.744 176.873 176.300 -0.285 0.000 1.421 125 R CA -0.328 55.490 56.100 -0.470 0.000 1.444 125 R CB -0.181 29.965 30.300 -0.257 0.000 1.247 125 R HN 0.274 nan 8.270 nan 0.000 0.636 126 W N 0.867 122.165 121.300 -0.003 0.000 2.333 126 W HA -0.198 4.461 4.660 -0.000 0.000 0.316 126 W C 1.263 177.794 176.519 0.019 0.000 1.215 126 W CA 0.506 57.859 57.345 0.013 0.000 1.278 126 W CB -0.120 29.358 29.460 0.030 0.000 1.154 126 W HN 0.383 nan 8.180 nan 0.000 0.486 127 D N 0.378 120.907 120.400 0.215 0.000 2.104 127 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 127 D C 1.841 178.188 176.300 0.078 0.000 0.994 127 D CA 1.868 55.944 54.000 0.127 0.000 0.830 127 D CB -0.584 40.269 40.800 0.087 0.000 0.959 127 D HN 0.320 nan 8.370 nan 0.000 0.452 128 E N 0.565 120.788 120.200 0.038 0.000 2.106 128 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 128 E C 2.087 178.702 176.600 0.024 0.000 0.984 128 E CA 1.010 57.418 56.400 0.013 0.000 0.806 128 E CB -0.135 29.552 29.700 -0.022 0.000 0.750 128 E HN 0.226 nan 8.360 nan 0.000 0.458 129 A N 1.655 124.498 122.820 0.038 0.000 1.969 129 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 129 A C 2.411 180.044 177.584 0.080 0.000 1.169 129 A CA 1.504 53.565 52.037 0.040 0.000 0.635 129 A CB -0.579 18.445 19.000 0.040 0.000 0.810 129 A HN 0.287 nan 8.150 nan 0.000 0.445 130 A N -0.559 122.332 122.820 0.118 0.000 1.898 130 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 130 A C 2.229 179.851 177.584 0.062 0.000 1.181 130 A CA 1.720 53.835 52.037 0.130 0.000 0.620 130 A CB -0.910 18.177 19.000 0.145 0.000 0.819 130 A HN 0.351 nan 8.150 nan 0.000 0.442 131 V N 1.233 121.168 119.914 0.034 0.000 2.295 131 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 131 V C 2.546 178.633 176.094 -0.013 0.000 1.049 131 V CA 2.195 64.490 62.300 -0.009 0.000 1.024 131 V CB -0.904 30.917 31.823 -0.004 0.000 0.648 131 V HN 0.762 nan 8.190 nan 0.000 0.447 132 N N 0.154 118.866 118.700 0.020 0.000 2.166 132 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 132 N C 1.882 177.445 175.510 0.089 0.000 1.019 132 N CA 1.439 54.509 53.050 0.032 0.000 0.856 132 N CB -0.094 38.411 38.487 0.030 0.000 0.993 132 N HN 0.439 nan 8.380 nan 0.000 0.426 133 L N 0.751 122.063 121.223 0.148 0.000 2.191 133 L HA -0.090 4.250 4.340 -0.001 0.000 0.212 133 L C 2.490 179.544 176.870 0.306 0.000 1.103 133 L CA 0.986 56.025 54.840 0.332 0.000 0.769 133 L CB -0.332 41.968 42.059 0.401 0.000 0.908 133 L HN 0.179 nan 8.230 nan 0.000 0.438 134 A N -0.372 122.437 122.820 -0.018 0.000 2.066 134 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 134 A C 1.277 178.705 177.584 -0.259 0.000 1.157 134 A CA 0.762 52.502 52.037 -0.495 0.000 0.670 134 A CB -0.239 18.229 19.000 -0.887 0.000 0.804 134 A HN 0.270 nan 8.150 nan 0.000 0.453 135 K N 1.813 122.184 120.400 -0.048 0.000 2.307 135 K HA 0.259 4.578 4.320 -0.001 0.000 0.240 135 K C -0.638 176.003 176.600 0.068 0.000 1.214 135 K CA 0.253 56.545 56.287 0.010 0.000 1.149 135 K CB -0.154 32.341 32.500 -0.009 0.000 1.668 135 K HN 0.487 nan 8.250 nan 0.000 0.314 136 S N -0.914 114.887 115.700 0.168 0.000 2.547 136 S HA 0.268 4.737 4.470 -0.001 0.000 0.270 136 S C 0.524 175.293 174.600 0.281 0.000 1.150 136 S CA -1.178 57.151 58.200 0.214 0.000 0.850 136 S CB 1.981 65.440 63.200 0.432 0.000 1.118 136 S HN 0.513 nan 8.310 nan 0.000 0.461 137 R N 0.017 120.655 120.500 0.230 0.000 2.091 137 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 137 R C 1.867 178.355 176.300 0.314 0.000 1.136 137 R CA 2.186 58.419 56.100 0.221 0.000 0.959 137 R CB -0.522 29.886 30.300 0.180 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.437 138 W N 0.721 122.155 121.300 0.223 0.000 2.301 138 W HA -0.340 4.320 4.660 -0.000 0.000 0.325 138 W C 1.935 178.584 176.519 0.216 0.000 1.250 138 W CA 2.136 59.626 57.345 0.242 0.000 1.261 138 W CB -1.117 28.561 29.460 0.362 0.000 1.157 138 W HN 0.229 nan 8.180 nan 0.000 0.473 139 Y N 1.515 121.840 120.300 0.041 0.000 2.145 139 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 139 Y C 2.225 178.047 175.900 -0.129 0.000 1.145 139 Y CA 2.777 60.724 58.100 -0.255 0.000 1.148 139 Y CB -1.056 37.373 38.460 -0.051 0.000 0.981 139 Y HN 0.058 nan 8.280 nan 0.000 0.507 140 N N -0.645 118.120 118.700 0.108 0.000 2.244 140 N HA -0.173 4.566 4.740 -0.001 0.000 0.183 140 N C 1.667 177.131 175.510 -0.078 0.000 1.016 140 N CA 1.309 54.359 53.050 -0.001 0.000 0.866 140 N CB -0.051 38.496 38.487 0.101 0.000 0.980 140 N HN 0.382 nan 8.380 nan 0.000 0.430 141 Q N -0.460 119.320 119.800 -0.033 0.000 2.123 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.196 141 Q C 0.630 176.575 176.000 -0.092 0.000 0.958 141 Q CA 1.155 56.941 55.803 -0.028 0.000 0.841 141 Q CB -0.187 28.582 28.738 0.052 0.000 0.915 141 Q HN 0.428 nan 8.270 nan 0.000 0.455 142 T N -1.400 113.052 114.554 -0.171 0.000 3.514 142 T HA 0.269 4.618 4.350 -0.001 0.000 0.259 142 T C -2.176 172.291 174.700 -0.390 0.000 1.466 142 T CA -1.570 60.404 62.100 -0.210 0.000 1.562 142 T CB 1.118 69.919 68.868 -0.112 0.000 0.924 142 T HN -0.080 nan 8.240 nan 0.000 0.678 143 P HA -0.171 nan 4.420 nan 0.000 0.216 143 P C 1.191 178.217 177.300 -0.456 0.000 1.153 143 P CA 1.307 64.004 63.100 -0.672 0.000 0.858 143 P CB 0.213 31.559 31.700 -0.590 0.000 0.789 144 N N -0.179 118.353 118.700 -0.280 0.000 2.106 144 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 144 N C 2.061 177.465 175.510 -0.176 0.000 1.029 144 N CA 1.093 54.027 53.050 -0.193 0.000 0.848 144 N CB -0.856 37.549 38.487 -0.136 0.000 1.007 144 N HN 0.229 nan 8.380 nan 0.000 0.423 145 R N 1.003 121.410 120.500 -0.154 0.000 2.066 145 R HA 0.002 4.341 4.340 -0.001 0.000 0.232 145 R C 2.079 178.302 176.300 -0.129 0.000 1.131 145 R CA 1.458 57.511 56.100 -0.079 0.000 0.955 145 R CB -0.304 30.002 30.300 0.011 0.000 0.851 145 R HN 0.150 nan 8.270 nan 0.000 0.432 146 A N 1.360 123.935 122.820 -0.408 0.000 1.917 146 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 146 A C 2.052 179.506 177.584 -0.217 0.000 1.182 146 A CA 1.911 53.511 52.037 -0.728 0.000 0.633 146 A CB -0.452 17.686 19.000 -1.437 0.000 0.819 146 A HN 0.419 nan 8.150 nan 0.000 0.448 147 K N -0.747 119.577 120.400 -0.127 0.000 2.063 147 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 147 K C 2.359 178.958 176.600 -0.001 0.000 1.048 147 K CA 1.517 57.812 56.287 0.014 0.000 0.928 147 K CB -0.199 32.297 32.500 -0.007 0.000 0.713 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.401 120.859 120.500 -0.071 0.000 2.080 148 R HA -0.127 4.212 4.340 -0.001 0.000 0.236 148 R C 2.327 178.661 176.300 0.057 0.000 1.137 148 R CA 1.567 57.590 56.100 -0.128 0.000 0.943 148 R CB -0.611 29.460 30.300 -0.381 0.000 0.846 148 R HN 0.027 nan 8.270 nan 0.000 0.431 149 V N 1.444 121.457 119.914 0.165 0.000 2.343 149 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 149 V C 2.289 178.491 176.094 0.181 0.000 1.051 149 V CA 1.760 64.186 62.300 0.209 0.000 1.036 149 V CB -0.414 31.648 31.823 0.397 0.000 0.654 149 V HN 0.291 nan 8.190 nan 0.000 0.451 150 I N -0.178 120.571 120.570 0.299 0.000 2.286 150 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 150 I C 2.502 178.750 176.117 0.218 0.000 1.115 150 I CA 1.710 63.223 61.300 0.355 0.000 1.392 150 I CB -0.487 37.690 38.000 0.295 0.000 1.065 150 I HN 0.303 nan 8.210 nan 0.000 0.418 151 T N -0.186 114.438 114.554 0.117 0.000 2.821 151 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 151 T C 1.886 176.593 174.700 0.013 0.000 1.046 151 T CA 1.797 63.934 62.100 0.061 0.000 1.139 151 T CB -0.212 68.670 68.868 0.025 0.000 0.871 151 T HN 0.358 nan 8.240 nan 0.000 0.454 152 T N 1.655 116.198 114.554 -0.018 0.000 2.788 152 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 152 T C 1.499 176.057 174.700 -0.236 0.000 1.044 152 T CA 0.955 62.958 62.100 -0.161 0.000 1.139 152 T CB -0.403 68.346 68.868 -0.198 0.000 0.867 152 T HN 0.258 nan 8.240 nan 0.000 0.454 153 F N 1.232 121.123 119.950 -0.099 0.000 2.186 153 F HA 0.137 4.663 4.527 -0.001 0.000 0.299 153 F C 2.545 178.209 175.800 -0.227 0.000 1.090 153 F CA 0.448 58.358 58.000 -0.149 0.000 1.307 153 F CB -0.407 38.616 39.000 0.039 0.000 1.019 153 F HN -0.022 nan 8.300 nan 0.000 0.489 154 R N -0.234 120.326 120.500 0.100 0.000 2.075 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 154 R C 2.270 178.507 176.300 -0.106 0.000 1.126 154 R CA 2.044 58.189 56.100 0.075 0.000 0.963 154 R CB -0.403 29.964 30.300 0.112 0.000 0.858 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 T N -4.229 110.234 114.554 -0.151 0.000 3.031 155 T HA 0.129 4.478 4.350 -0.001 0.000 0.254 155 T C 1.297 175.822 174.700 -0.292 0.000 1.060 155 T CA 0.745 62.739 62.100 -0.175 0.000 1.135 155 T CB 0.431 69.242 68.868 -0.094 0.000 0.896 155 T HN 0.381 nan 8.240 nan 0.000 0.472 156 G N 1.817 110.386 108.800 -0.385 0.000 2.198 156 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.260 156 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.260 156 G C 0.224 174.891 174.900 -0.388 0.000 1.025 156 G CA 0.869 45.703 45.100 -0.444 0.000 0.769 156 G HN 1.319 nan 8.290 nan 0.000 0.507 157 T N -4.746 109.605 114.554 -0.339 0.000 2.887 157 T HA 0.580 4.929 4.350 -0.001 0.000 0.292 157 T C 0.325 174.854 174.700 -0.285 0.000 1.087 157 T CA -0.575 61.352 62.100 -0.289 0.000 1.009 157 T CB 1.284 70.094 68.868 -0.098 0.000 1.203 157 T HN 0.315 nan 8.240 nan 0.000 0.518 158 W N 0.487 121.789 121.300 0.004 0.000 3.400 158 W HA 0.247 4.907 4.660 -0.001 0.000 0.347 158 W C 0.880 177.462 176.519 0.106 0.000 1.218 158 W CA -0.581 56.803 57.345 0.065 0.000 1.837 158 W CB -0.050 29.429 29.460 0.032 0.000 1.067 158 W HN 0.735 nan 8.180 nan 0.000 0.701 159 D N 1.026 121.555 120.400 0.216 0.000 2.149 159 D HA -0.243 4.396 4.640 -0.001 0.000 0.194 159 D C 2.232 178.602 176.300 0.117 0.000 1.001 159 D CA 1.893 55.978 54.000 0.142 0.000 0.849 159 D CB -0.635 40.204 40.800 0.065 0.000 0.939 159 D HN 0.203 nan 8.370 nan 0.000 0.449 160 A N -0.614 122.261 122.820 0.092 0.000 2.178 160 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 160 A C 1.235 178.691 177.584 -0.214 0.000 1.157 160 A CA 0.898 52.885 52.037 -0.083 0.000 0.689 160 A CB -0.571 18.331 19.000 -0.162 0.000 0.787 160 A HN 0.308 nan 8.150 nan 0.000 0.465 161 Y N -0.581 119.782 120.300 0.105 0.000 2.531 161 Y HA 0.265 4.814 4.550 -0.002 0.000 0.249 161 Y C 0.819 176.746 175.900 0.045 0.000 1.168 161 Y CA -0.147 58.002 58.100 0.081 0.000 1.226 161 Y CB 0.378 38.907 38.460 0.114 0.000 1.177 161 Y HN 0.140 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.496 120.400 0.160 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 0.097 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543