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 1r5i_1_E DATA FIRST_RESID 1 DATA SEQUENCE IKEEHVIIQA EFYLNPDQSG EFXFDFDGDE IFHVDXAKKE TVWRLEEFGR DATA SEQUENCE FASFEAQGAL ANIAVDKANL EIXTKRSNYT PITNVPPEVT VLTNSPVELR DATA SEQUENCE EPNVLIcFID KFTPPVVNVT WLRNGKPVTT GVSETVFLPR EDHLFRKFHY DATA SEQUENCE LPFLPSTEDV YDcRVEHWGL DEPLLKHWEF D 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.024 0.000 1.063 1 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 1 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 2 K N 3.009 123.394 120.400 -0.026 0.000 2.336 2 K HA 0.205 4.526 4.320 0.001 0.000 0.290 2 K C 0.183 176.753 176.600 -0.050 0.000 1.067 2 K CA -0.024 56.242 56.287 -0.036 0.000 0.962 2 K CB 0.412 32.892 32.500 -0.033 0.000 1.008 2 K HN 0.254 nan 8.250 nan 0.000 0.467 3 E N 3.644 123.807 120.200 -0.062 0.000 2.229 3 E HA -0.008 4.342 4.350 0.001 0.000 0.283 3 E C -0.190 176.325 176.600 -0.141 0.000 1.030 3 E CA -0.141 56.210 56.400 -0.082 0.000 0.836 3 E CB 0.738 30.395 29.700 -0.072 0.000 1.068 3 E HN 0.532 nan 8.360 nan 0.000 0.401 4 E N 3.296 123.379 120.200 -0.196 0.000 2.175 4 E HA 0.065 4.415 4.350 0.001 0.000 0.195 4 E C 0.004 176.158 176.600 -0.744 0.000 0.934 4 E CA 0.284 56.422 56.400 -0.436 0.000 0.870 4 E CB 0.418 29.873 29.700 -0.408 0.000 0.838 4 E HN 0.541 nan 8.360 nan 0.000 0.474 5 H N -0.746 118.269 119.070 -0.092 0.000 2.980 5 H HA 0.466 5.022 4.556 0.000 0.000 0.367 5 H C -1.031 174.161 175.328 -0.226 0.000 1.206 5 H CA -0.693 55.221 56.048 -0.223 0.000 1.126 5 H CB 2.115 31.758 29.762 -0.200 0.000 1.838 5 H HN -0.181 nan 8.280 nan 0.000 0.552 6 V N 3.009 122.790 119.914 -0.222 0.000 2.569 6 V HA 0.335 4.455 4.120 0.001 0.000 0.301 6 V C -0.089 175.886 176.094 -0.197 0.000 1.044 6 V CA -0.557 61.645 62.300 -0.163 0.000 0.874 6 V CB 2.099 33.841 31.823 -0.136 0.000 1.002 6 V HN 0.518 nan 8.190 nan 0.000 0.424 7 I N 5.739 126.268 120.570 -0.069 0.000 2.362 7 I HA 0.533 4.703 4.170 0.001 0.000 0.289 7 I C -0.715 175.360 176.117 -0.070 0.000 0.994 7 I CA -0.343 60.964 61.300 0.012 0.000 1.158 7 I CB 1.631 39.727 38.000 0.160 0.000 1.315 7 I HN 0.449 nan 8.210 nan 0.000 0.451 8 I N 5.971 126.457 120.570 -0.140 0.000 2.433 8 I HA 0.293 4.464 4.170 0.001 0.000 0.292 8 I C -0.231 175.566 176.117 -0.533 0.000 1.001 8 I CA -0.602 60.542 61.300 -0.259 0.000 1.119 8 I CB 1.988 39.878 38.000 -0.183 0.000 1.289 8 I HN 0.551 nan 8.210 nan 0.000 0.438 9 Q N 5.577 124.956 119.800 -0.702 0.000 2.368 9 Q HA 0.680 5.020 4.340 0.001 0.000 0.256 9 Q C -1.314 174.297 176.000 -0.648 0.000 0.980 9 Q CA -0.620 54.515 55.803 -1.113 0.000 0.887 9 Q CB 1.637 29.688 28.738 -1.145 0.000 1.221 9 Q HN 0.803 nan 8.270 nan 0.000 0.458 10 A N 4.745 127.215 122.820 -0.583 0.000 2.343 10 A HA 0.631 4.951 4.320 0.001 0.000 0.316 10 A C -1.096 176.306 177.584 -0.305 0.000 1.104 10 A CA -0.640 51.203 52.037 -0.323 0.000 0.768 10 A CB 1.004 19.911 19.000 -0.154 0.000 1.213 10 A HN 0.847 nan 8.150 nan 0.000 0.456 11 E N 0.973 121.080 120.200 -0.154 0.000 2.393 11 E HA 0.817 5.167 4.350 0.001 0.000 0.273 11 E C -1.241 175.461 176.600 0.169 0.000 0.918 11 E CA -0.717 55.647 56.400 -0.060 0.000 0.773 11 E CB 2.217 31.890 29.700 -0.045 0.000 1.275 11 E HN 0.870 nan 8.360 nan 0.000 0.451 12 F N -0.813 119.213 119.950 0.128 0.000 2.713 12 F HA 0.703 5.231 4.527 0.001 0.000 0.311 12 F C -2.243 173.675 175.800 0.197 0.000 1.141 12 F CA -1.282 56.805 58.000 0.145 0.000 0.939 12 F CB 1.293 40.387 39.000 0.156 0.000 1.325 12 F HN 0.549 nan 8.300 nan 0.000 0.453 13 Y N 2.306 122.904 120.300 0.496 0.000 2.470 13 Y HA 0.742 5.292 4.550 0.001 0.000 0.341 13 Y C -2.147 173.930 175.900 0.294 0.000 1.021 13 Y CA -1.274 57.024 58.100 0.329 0.000 1.025 13 Y CB 2.046 40.603 38.460 0.162 0.000 1.266 13 Y HN 0.985 nan 8.280 nan 0.000 0.448 14 L N 6.119 127.162 121.223 -0.300 0.000 2.386 14 L HA 0.651 4.992 4.340 0.001 0.000 0.271 14 L C -1.785 174.960 176.870 -0.209 0.000 0.993 14 L CA -0.299 54.446 54.840 -0.159 0.000 0.819 14 L CB 1.656 43.649 42.059 -0.110 0.000 1.294 14 L HN 0.687 nan 8.230 nan 0.000 0.414 15 N N 4.232 122.910 118.700 -0.036 0.000 2.335 15 N HA 0.584 5.324 4.740 0.001 0.000 0.304 15 N C -2.172 173.328 175.510 -0.016 0.000 1.135 15 N CA -1.228 51.827 53.050 0.009 0.000 0.817 15 N CB 1.930 40.470 38.487 0.089 0.000 1.294 15 N HN 0.515 nan 8.380 nan 0.000 0.497 16 P HA 0.135 nan 4.420 nan 0.000 0.257 16 P C -0.131 177.175 177.300 0.011 0.000 1.281 16 P CA 0.304 63.410 63.100 0.009 0.000 0.826 16 P CB 0.553 32.251 31.700 -0.003 0.000 1.237 17 D N 1.037 121.437 120.400 -0.000 0.000 2.218 17 D HA -0.139 4.502 4.640 0.001 0.000 0.204 17 D C 0.458 176.745 176.300 -0.022 0.000 0.976 17 D CA 0.774 54.784 54.000 0.017 0.000 0.853 17 D CB -0.090 40.740 40.800 0.052 0.000 0.939 17 D HN 0.309 nan 8.370 nan 0.000 0.481 18 Q N -0.043 119.692 119.800 -0.108 0.000 2.464 18 Q HA -0.122 4.218 4.340 0.001 0.000 0.304 18 Q C -0.938 174.940 176.000 -0.203 0.000 1.401 18 Q CA 0.199 55.919 55.803 -0.139 0.000 0.806 18 Q CB -1.714 27.073 28.738 0.082 0.000 1.134 18 Q HN 0.109 nan 8.270 nan 0.000 0.411 19 S N -0.427 115.059 115.700 -0.358 0.000 2.502 19 S HA 0.827 5.297 4.470 0.001 0.000 0.304 19 S C 0.285 174.745 174.600 -0.233 0.000 1.097 19 S CA -0.184 57.920 58.200 -0.159 0.000 1.045 19 S CB 2.134 65.335 63.200 0.002 0.000 1.019 19 S HN 0.464 nan 8.310 nan 0.000 0.481 20 G N 0.736 109.475 108.800 -0.102 0.000 2.714 20 G HA2 0.757 4.717 3.960 0.001 0.000 0.292 20 G HA3 0.757 4.717 3.960 0.001 0.000 0.292 20 G C -1.496 173.176 174.900 -0.379 0.000 1.308 20 G CA -0.680 44.345 45.100 -0.124 0.000 0.964 20 G HN 0.650 nan 8.290 nan 0.000 0.484 21 E N -1.156 118.680 120.200 -0.606 0.000 2.363 21 E HA 0.576 4.926 4.350 0.001 0.000 0.281 21 E C -2.163 174.341 176.600 -0.159 0.000 0.953 21 E CA -0.733 55.383 56.400 -0.473 0.000 0.778 21 E CB 2.284 31.439 29.700 -0.908 0.000 1.220 21 E HN 0.366 nan 8.360 nan 0.000 0.431 25 D N 1.766 122.144 120.400 -0.037 0.000 2.732 25 D HA 0.444 5.085 4.640 0.001 0.000 0.229 25 D C -1.925 174.457 176.300 0.136 0.000 1.152 25 D CA -0.322 53.712 54.000 0.057 0.000 0.854 25 D CB 2.065 42.873 40.800 0.014 0.000 1.590 25 D HN 0.282 nan 8.370 nan 0.000 0.468 26 F N 1.957 121.925 119.950 0.031 0.000 2.477 26 F HA 0.304 4.831 4.527 0.000 0.000 0.335 26 F C -0.176 175.656 175.800 0.053 0.000 1.130 26 F CA -0.592 57.428 58.000 0.034 0.000 0.948 26 F CB 0.965 39.968 39.000 0.005 0.000 1.154 26 F HN 0.297 nan 8.300 nan 0.000 0.439 27 D N 4.645 124.767 120.400 -0.463 0.000 2.733 27 D HA -0.198 4.442 4.640 0.001 0.000 0.232 27 D C 1.214 177.506 176.300 -0.014 0.000 1.161 27 D CA 1.895 55.741 54.000 -0.256 0.000 0.653 27 D CB -1.094 39.553 40.800 -0.256 0.000 1.052 27 D HN 1.212 nan 8.370 nan 0.000 0.424 28 G N -1.183 107.628 108.800 0.018 0.000 2.234 28 G HA2 -0.250 3.711 3.960 0.001 0.000 0.235 28 G HA3 -0.250 3.711 3.960 0.001 0.000 0.235 28 G C -0.140 174.830 174.900 0.116 0.000 0.997 28 G CA 0.186 45.332 45.100 0.076 0.000 0.623 28 G HN 0.447 nan 8.290 nan 0.000 0.514 29 D N 0.861 121.350 120.400 0.148 0.000 2.198 29 D HA 0.406 5.046 4.640 0.001 0.000 0.247 29 D C -0.020 176.383 176.300 0.172 0.000 1.010 29 D CA -0.397 53.693 54.000 0.150 0.000 0.880 29 D CB 1.632 42.540 40.800 0.181 0.000 1.209 29 D HN 0.402 nan 8.370 nan 0.000 0.451 30 E N 2.137 122.428 120.200 0.152 0.000 2.299 30 E HA 0.054 4.405 4.350 0.001 0.000 0.272 30 E C 0.750 177.495 176.600 0.243 0.000 1.043 30 E CA -0.225 56.272 56.400 0.161 0.000 0.895 30 E CB 0.634 30.427 29.700 0.155 0.000 1.011 30 E HN 0.419 nan 8.360 nan 0.000 0.432 31 I N 4.983 125.667 120.570 0.190 0.000 2.296 31 I HA 0.007 4.178 4.170 0.001 0.000 0.242 31 I C 0.590 176.965 176.117 0.431 0.000 1.087 31 I CA 0.668 62.130 61.300 0.269 0.000 1.393 31 I CB -0.061 38.065 38.000 0.209 0.000 1.093 31 I HN 0.477 nan 8.210 nan 0.000 0.421 32 F N -0.060 119.936 119.950 0.076 0.000 2.807 32 F HA 0.496 5.023 4.527 0.000 0.000 0.316 32 F C -0.952 174.818 175.800 -0.050 0.000 1.162 32 F CA -1.222 56.685 58.000 -0.156 0.000 0.910 32 F CB 0.829 39.358 39.000 -0.786 0.000 1.314 32 F HN 0.006 nan 8.300 nan 0.000 0.454 33 H N -0.579 118.548 119.070 0.096 0.000 2.977 33 H HA 0.816 5.372 4.556 0.001 0.000 0.350 33 H C -2.133 173.325 175.328 0.217 0.000 1.238 33 H CA -1.222 54.884 56.048 0.097 0.000 1.124 33 H CB 1.554 31.349 29.762 0.054 0.000 1.866 33 H HN 0.702 nan 8.280 nan 0.000 0.550 34 V N 2.347 122.454 119.914 0.321 0.000 2.357 34 V HA 0.079 4.199 4.120 0.001 0.000 0.284 34 V C 0.489 176.731 176.094 0.247 0.000 1.018 34 V CA -0.578 61.834 62.300 0.187 0.000 0.841 34 V CB 1.059 32.983 31.823 0.168 0.000 0.991 34 V HN 0.812 nan 8.190 nan 0.000 0.437 38 K N 0.607 121.036 120.400 0.049 0.000 2.361 38 K HA 0.131 4.452 4.320 0.001 0.000 0.196 38 K C 0.209 176.825 176.600 0.027 0.000 1.039 38 K CA 0.599 56.908 56.287 0.036 0.000 1.001 38 K CB 0.331 32.853 32.500 0.037 0.000 0.795 38 K HN 0.367 nan 8.250 nan 0.000 0.495 39 K N 2.173 122.593 120.400 0.033 0.000 3.974 39 K HA -0.189 4.132 4.320 0.001 0.000 0.280 39 K C -1.606 174.998 176.600 0.006 0.000 0.949 39 K CA 1.066 57.365 56.287 0.019 0.000 0.817 39 K CB -1.401 31.104 32.500 0.008 0.000 1.535 39 K HN 0.601 nan 8.250 nan 0.000 0.444 40 E N 0.057 120.263 120.200 0.011 0.000 2.363 40 E HA 0.282 4.632 4.350 0.001 0.000 0.281 40 E C -1.052 175.528 176.600 -0.032 0.000 0.953 40 E CA -1.095 55.301 56.400 -0.006 0.000 0.778 40 E CB 0.927 30.626 29.700 -0.001 0.000 1.220 40 E HN 0.088 nan 8.360 nan 0.000 0.431 41 T N 1.509 116.028 114.554 -0.059 0.000 2.888 41 T HA 0.289 4.639 4.350 0.001 0.000 0.301 41 T C -0.192 174.333 174.700 -0.291 0.000 1.001 41 T CA -0.316 61.664 62.100 -0.200 0.000 1.147 41 T CB 0.812 69.510 68.868 -0.283 0.000 0.931 41 T HN 0.487 nan 8.240 nan 0.000 0.541 42 V N 4.190 123.829 119.914 -0.459 0.000 2.482 42 V HA 0.602 4.723 4.120 0.001 0.000 0.295 42 V C -1.485 174.376 176.094 -0.388 0.000 1.026 42 V CA -1.198 60.890 62.300 -0.353 0.000 0.856 42 V CB 0.755 32.388 31.823 -0.317 0.000 1.001 42 V HN 0.888 nan 8.190 nan 0.000 0.424 43 W N 4.671 125.990 121.300 0.032 0.000 2.261 43 W HA 0.601 5.261 4.660 0.000 0.000 0.323 43 W C 1.472 178.070 176.519 0.132 0.000 1.243 43 W CA -0.464 56.977 57.345 0.160 0.000 1.210 43 W CB 0.915 30.470 29.460 0.157 0.000 1.149 43 W HN 0.689 nan 8.180 nan 0.000 0.562 44 R N 1.508 122.265 120.500 0.429 0.000 2.152 44 R HA 0.052 4.393 4.340 0.001 0.000 0.232 44 R C -0.211 176.112 176.300 0.037 0.000 1.117 44 R CA 1.358 57.610 56.100 0.254 0.000 0.981 44 R CB -0.348 30.152 30.300 0.333 0.000 0.870 44 R HN 0.534 nan 8.270 nan 0.000 0.451 45 L N -0.143 120.991 121.223 -0.149 0.000 2.438 45 L HA 0.298 4.639 4.340 0.001 0.000 0.270 45 L C 0.495 177.158 176.870 -0.344 0.000 0.972 45 L CA -0.664 53.892 54.840 -0.472 0.000 0.831 45 L CB 2.293 43.714 42.059 -1.063 0.000 1.273 45 L HN 0.029 nan 8.230 nan 0.000 0.405 46 E N 1.347 121.437 120.200 -0.184 0.000 2.219 46 E HA -0.253 4.098 4.350 0.001 0.000 0.198 46 E C 1.495 177.966 176.600 -0.215 0.000 0.998 46 E CA 1.810 58.133 56.400 -0.128 0.000 0.818 46 E CB 0.261 29.902 29.700 -0.099 0.000 0.741 46 E HN 0.741 nan 8.360 nan 0.000 0.477 47 E N 0.230 120.284 120.200 -0.243 0.000 2.153 47 E HA -0.217 4.133 4.350 0.001 0.000 0.194 47 E C 1.574 178.142 176.600 -0.053 0.000 0.988 47 E CA 0.900 57.205 56.400 -0.160 0.000 0.811 47 E CB -0.416 29.279 29.700 -0.009 0.000 0.746 47 E HN 0.210 nan 8.360 nan 0.000 0.466 48 F N 2.108 122.004 119.950 -0.090 0.000 2.154 48 F HA -0.035 4.492 4.527 0.001 0.000 0.301 48 F C 2.644 177.939 175.800 -0.841 0.000 1.087 48 F CA 1.188 59.075 58.000 -0.190 0.000 1.274 48 F CB -1.377 37.663 39.000 0.068 0.000 1.009 48 F HN 0.190 nan 8.300 nan 0.000 0.485 49 G N -0.586 107.627 108.800 -0.978 0.000 2.471 49 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 49 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 49 G C 1.662 176.109 174.900 -0.754 0.000 1.125 49 G CA 0.087 44.333 45.100 -1.424 0.000 0.775 49 G HN 0.274 nan 8.290 nan 0.000 0.548 50 R N -0.817 119.281 120.500 -0.669 0.000 2.363 50 R HA 0.284 4.625 4.340 0.001 0.000 0.236 50 R C 0.162 175.884 176.300 -0.963 0.000 0.966 50 R CA 0.053 55.696 56.100 -0.762 0.000 1.100 50 R CB 0.028 29.800 30.300 -0.879 0.000 1.125 50 R HN 0.415 nan 8.270 nan 0.000 0.514 51 F N -2.004 117.781 119.950 -0.275 0.000 3.021 51 F HA 0.409 4.936 4.527 0.000 0.000 0.376 51 F C 0.265 175.936 175.800 -0.215 0.000 1.075 51 F CA -0.560 57.321 58.000 -0.197 0.000 1.073 51 F CB 0.718 39.629 39.000 -0.149 0.000 1.243 51 F HN -0.118 nan 8.300 nan 0.000 0.540 52 A N -0.063 122.637 122.820 -0.199 0.000 2.602 52 A HA 0.844 5.164 4.320 0.001 0.000 0.290 52 A C -0.662 176.810 177.584 -0.188 0.000 1.114 52 A CA -0.004 51.939 52.037 -0.157 0.000 0.683 52 A CB 1.200 20.147 19.000 -0.088 0.000 1.281 52 A HN 0.164 nan 8.150 nan 0.000 0.416 53 S N -0.752 114.999 115.700 0.084 0.000 2.638 53 S HA 0.893 5.363 4.470 0.001 0.000 0.274 53 S C -1.229 173.510 174.600 0.233 0.000 1.157 53 S CA -0.590 57.744 58.200 0.224 0.000 0.826 53 S CB 1.651 64.889 63.200 0.062 0.000 1.139 53 S HN 1.992 nan 8.310 nan 0.000 0.474 54 F N 0.470 120.376 119.950 -0.073 0.000 2.622 54 F HA 0.548 5.076 4.527 0.000 0.000 0.318 54 F C -1.114 174.578 175.800 -0.180 0.000 1.135 54 F CA -0.449 57.400 58.000 -0.252 0.000 1.015 54 F CB 1.801 40.361 39.000 -0.734 0.000 1.275 54 F HN 0.742 nan 8.300 nan 0.000 0.457 55 E N 4.588 124.169 120.200 -1.032 0.000 1.858 55 E HA 0.459 4.809 4.350 0.001 0.000 0.267 55 E C 0.951 177.073 176.600 -0.797 0.000 1.215 55 E CA 0.675 56.649 56.400 -0.710 0.000 0.952 55 E CB 0.828 30.214 29.700 -0.524 0.000 1.058 55 E HN 0.697 nan 8.360 nan 0.000 0.407 56 A N 4.011 126.612 122.820 -0.366 0.000 1.971 56 A HA -0.349 3.971 4.320 0.001 0.000 0.222 56 A C 1.983 179.459 177.584 -0.180 0.000 1.182 56 A CA 2.097 54.049 52.037 -0.141 0.000 0.649 56 A CB -0.500 18.466 19.000 -0.056 0.000 0.818 56 A HN 0.642 nan 8.150 nan 0.000 0.458 57 Q N -0.150 119.529 119.800 -0.202 0.000 2.197 57 Q HA -0.104 4.236 4.340 0.001 0.000 0.207 57 Q C 1.884 177.788 176.000 -0.161 0.000 0.984 57 Q CA 2.254 57.968 55.803 -0.148 0.000 0.869 57 Q CB -1.071 27.588 28.738 -0.131 0.000 0.906 57 Q HN 0.546 nan 8.270 nan 0.000 0.426 58 G N -0.173 108.472 108.800 -0.258 0.000 2.446 58 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 58 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 58 G C 1.484 176.295 174.900 -0.148 0.000 1.168 58 G CA 1.124 46.118 45.100 -0.177 0.000 0.771 58 G HN 0.560 nan 8.290 nan 0.000 0.551 59 A N 0.473 123.105 122.820 -0.313 0.000 1.883 59 A HA 0.008 4.328 4.320 0.001 0.000 0.217 59 A C 2.374 179.871 177.584 -0.145 0.000 1.186 59 A CA 1.788 53.479 52.037 -0.578 0.000 0.624 59 A CB -0.530 18.082 19.000 -0.647 0.000 0.822 59 A HN 0.477 nan 8.150 nan 0.000 0.444 60 L N -0.152 121.019 121.223 -0.086 0.000 2.042 60 L HA -0.136 4.205 4.340 0.001 0.000 0.210 60 L C 2.666 179.535 176.870 -0.001 0.000 1.076 60 L CA 2.281 57.109 54.840 -0.020 0.000 0.749 60 L CB -0.868 41.177 42.059 -0.023 0.000 0.893 60 L HN 0.369 nan 8.230 nan 0.000 0.432 61 A N -0.568 122.246 122.820 -0.009 0.000 1.877 61 A HA -0.245 4.075 4.320 0.001 0.000 0.216 61 A C 2.141 179.754 177.584 0.048 0.000 1.186 61 A CA 2.001 54.046 52.037 0.013 0.000 0.620 61 A CB -0.878 18.129 19.000 0.012 0.000 0.822 61 A HN 0.573 nan 8.150 nan 0.000 0.443 62 N N -0.004 118.754 118.700 0.096 0.000 2.120 62 N HA -0.092 4.649 4.740 0.001 0.000 0.188 62 N C 1.513 177.107 175.510 0.140 0.000 1.024 62 N CA 1.389 54.538 53.050 0.165 0.000 0.852 62 N CB -0.282 38.410 38.487 0.342 0.000 1.003 62 N HN 0.395 nan 8.380 nan 0.000 0.424 63 I N 0.810 121.465 120.570 0.142 0.000 2.252 63 I HA -0.126 4.044 4.170 0.001 0.000 0.245 63 I C 2.183 178.295 176.117 -0.007 0.000 1.102 63 I CA 0.681 62.050 61.300 0.115 0.000 1.385 63 I CB -1.520 36.570 38.000 0.151 0.000 1.064 63 I HN 0.033 nan 8.210 nan 0.000 0.414 64 A N 0.812 123.626 122.820 -0.010 0.000 1.892 64 A HA -0.183 4.137 4.320 0.001 0.000 0.218 64 A C 2.548 180.081 177.584 -0.086 0.000 1.188 64 A CA 2.178 54.180 52.037 -0.059 0.000 0.631 64 A CB -0.996 17.989 19.000 -0.024 0.000 0.822 64 A HN 0.265 nan 8.150 nan 0.000 0.447 65 V N 0.347 120.240 119.914 -0.036 0.000 2.453 65 V HA -0.182 3.938 4.120 0.001 0.000 0.247 65 V C 2.102 178.167 176.094 -0.049 0.000 1.048 65 V CA 2.004 64.286 62.300 -0.031 0.000 1.049 65 V CB -0.741 31.087 31.823 0.008 0.000 0.672 65 V HN 0.505 nan 8.190 nan 0.000 0.457 66 D N 0.201 120.581 120.400 -0.034 0.000 2.104 66 D HA -0.211 4.429 4.640 0.001 0.000 0.194 66 D C 2.135 178.350 176.300 -0.143 0.000 0.994 66 D CA 1.472 55.461 54.000 -0.018 0.000 0.830 66 D CB -0.172 40.674 40.800 0.077 0.000 0.959 66 D HN 0.393 nan 8.370 nan 0.000 0.452 67 K N 0.770 120.921 120.400 -0.415 0.000 2.063 67 K HA -0.160 4.160 4.320 0.001 0.000 0.208 67 K C 2.038 178.452 176.600 -0.311 0.000 1.048 67 K CA 1.410 57.223 56.287 -0.789 0.000 0.928 67 K CB -0.045 31.851 32.500 -1.006 0.000 0.713 67 K HN 0.024 nan 8.250 nan 0.000 0.442 68 A N 1.608 124.314 122.820 -0.189 0.000 1.902 68 A HA -0.183 4.137 4.320 0.001 0.000 0.217 68 A C 1.807 179.354 177.584 -0.061 0.000 1.181 68 A CA 1.737 53.716 52.037 -0.097 0.000 0.623 68 A CB -0.622 18.338 19.000 -0.067 0.000 0.818 68 A HN 0.395 nan 8.150 nan 0.000 0.443 69 N N -0.225 118.444 118.700 -0.051 0.000 2.166 69 N HA -0.133 4.607 4.740 0.001 0.000 0.186 69 N C 1.572 177.074 175.510 -0.013 0.000 1.019 69 N CA 1.399 54.435 53.050 -0.024 0.000 0.856 69 N CB -0.517 37.964 38.487 -0.009 0.000 0.993 69 N HN 0.410 nan 8.380 nan 0.000 0.426 70 L N 2.032 123.259 121.223 0.006 0.000 2.083 70 L HA -0.082 4.258 4.340 0.001 0.000 0.209 70 L C 2.161 179.037 176.870 0.009 0.000 1.083 70 L CA 1.702 56.571 54.840 0.048 0.000 0.752 70 L CB -0.581 41.580 42.059 0.169 0.000 0.899 70 L HN 0.100 nan 8.230 nan 0.000 0.433 71 E N 0.069 120.267 120.200 -0.003 0.000 2.038 71 E HA -0.175 4.175 4.350 0.001 0.000 0.195 71 E C 1.312 177.877 176.600 -0.057 0.000 1.000 71 E CA 0.917 57.308 56.400 -0.016 0.000 0.803 71 E CB -0.180 29.514 29.700 -0.011 0.000 0.750 71 E HN 0.499 nan 8.360 nan 0.000 0.448 75 K N 1.531 121.577 120.400 -0.590 0.000 2.026 75 K HA 0.017 4.338 4.320 0.001 0.000 0.208 75 K C 2.320 178.721 176.600 -0.333 0.000 1.048 75 K CA 1.666 57.538 56.287 -0.691 0.000 0.929 75 K CB 0.012 32.338 32.500 -0.290 0.000 0.713 75 K HN 0.125 nan 8.250 nan 0.000 0.439 76 R N 0.422 120.808 120.500 -0.191 0.000 2.105 76 R HA -0.105 4.235 4.340 0.001 0.000 0.239 76 R C 1.914 178.166 176.300 -0.079 0.000 1.135 76 R CA 2.029 58.071 56.100 -0.097 0.000 0.967 76 R CB -0.278 29.980 30.300 -0.070 0.000 0.861 76 R HN 0.288 nan 8.270 nan 0.000 0.442 77 S N -0.112 115.524 115.700 -0.108 0.000 2.607 77 S HA -0.039 4.431 4.470 0.001 0.000 0.224 77 S C 0.423 175.006 174.600 -0.030 0.000 0.969 77 S CA 0.525 58.689 58.200 -0.061 0.000 0.927 77 S CB -0.259 62.904 63.200 -0.062 0.000 0.772 77 S HN 0.611 nan 8.310 nan 0.000 0.533 78 N N 0.750 119.425 118.700 -0.041 0.000 2.758 78 N HA -0.256 4.484 4.740 0.001 0.000 0.248 78 N C -0.894 174.778 175.510 0.269 0.000 1.076 78 N CA 0.855 53.982 53.050 0.128 0.000 0.696 78 N CB -2.642 35.910 38.487 0.109 0.000 0.979 78 N HN 0.603 nan 8.380 nan 0.000 0.550 79 Y N -3.206 117.093 120.300 -0.001 0.000 3.389 79 Y HA -0.282 4.268 4.550 0.001 0.000 0.213 79 Y C 0.464 176.359 175.900 -0.008 0.000 1.272 79 Y CA 1.030 59.127 58.100 -0.004 0.000 1.444 79 Y CB -2.580 35.876 38.460 -0.007 0.000 1.445 79 Y HN 0.261 nan 8.280 nan 0.000 0.583 80 T N 3.359 117.952 114.554 0.065 0.000 2.761 80 T HA 0.358 4.708 4.350 0.001 0.000 0.296 80 T C -1.288 173.429 174.700 0.028 0.000 0.934 80 T CA -0.933 61.193 62.100 0.043 0.000 1.091 80 T CB 1.050 69.930 68.868 0.019 0.000 0.896 80 T HN 0.172 nan 8.240 nan 0.000 0.515 81 P HA 0.423 nan 4.420 nan 0.000 0.284 81 P C -0.008 177.295 177.300 0.006 0.000 1.258 81 P CA -0.789 62.316 63.100 0.009 0.000 0.824 81 P CB 1.164 32.861 31.700 -0.005 0.000 1.038 82 I N 0.838 121.411 120.570 0.005 0.000 2.836 82 I HA 0.049 4.220 4.170 0.001 0.000 0.285 82 I C -0.076 176.057 176.117 0.027 0.000 1.174 82 I CA 0.259 61.570 61.300 0.019 0.000 1.405 82 I CB 0.676 38.692 38.000 0.027 0.000 1.385 82 I HN 0.307 nan 8.210 nan 0.000 0.594 83 T N 6.322 120.901 114.554 0.042 0.000 2.749 83 T HA 0.257 4.607 4.350 0.001 0.000 0.287 83 T C -0.209 174.547 174.700 0.095 0.000 0.970 83 T CA -0.611 61.520 62.100 0.052 0.000 0.980 83 T CB 0.179 69.072 68.868 0.041 0.000 0.924 83 T HN 0.496 nan 8.240 nan 0.000 0.456 84 N N 2.301 121.076 118.700 0.125 0.000 2.356 84 N HA 0.097 4.837 4.740 0.001 0.000 0.252 84 N C -0.644 174.987 175.510 0.201 0.000 1.241 84 N CA 0.108 53.293 53.050 0.225 0.000 0.861 84 N CB 0.649 39.288 38.487 0.255 0.000 1.075 84 N HN 0.301 nan 8.380 nan 0.000 0.461 85 V N 4.812 124.871 119.914 0.241 0.000 2.398 85 V HA 0.247 4.367 4.120 0.001 0.000 0.282 85 V C -2.022 174.118 176.094 0.077 0.000 1.014 85 V CA -1.555 60.825 62.300 0.134 0.000 0.838 85 V CB 1.835 33.713 31.823 0.090 0.000 1.018 85 V HN 0.582 nan 8.190 nan 0.000 0.432 86 P HA 0.164 nan 4.420 nan 0.000 0.267 86 P C -2.619 174.614 177.300 -0.111 0.000 1.200 86 P CA -0.729 62.329 63.100 -0.071 0.000 0.772 86 P CB 0.408 32.116 31.700 0.015 0.000 0.855 87 P HA 0.311 nan 4.420 nan 0.000 0.278 87 P C -0.629 176.617 177.300 -0.090 0.000 1.258 87 P CA -0.335 62.686 63.100 -0.132 0.000 0.811 87 P CB 1.104 32.556 31.700 -0.412 0.000 1.063 88 E N 0.114 120.290 120.200 -0.040 0.000 2.113 88 E HA 0.362 4.712 4.350 0.001 0.000 0.273 88 E C -0.827 175.739 176.600 -0.057 0.000 0.924 88 E CA -0.805 55.569 56.400 -0.042 0.000 0.764 88 E CB 1.315 31.003 29.700 -0.021 0.000 1.104 88 E HN 0.139 nan 8.360 nan 0.000 0.406 89 V N 3.312 123.183 119.914 -0.071 0.000 2.472 89 V HA 0.432 4.553 4.120 0.001 0.000 0.290 89 V C 0.011 176.090 176.094 -0.025 0.000 1.037 89 V CA -0.388 61.869 62.300 -0.072 0.000 0.908 89 V CB 1.851 33.604 31.823 -0.116 0.000 0.985 89 V HN 0.679 nan 8.190 nan 0.000 0.454 90 T N 3.628 118.196 114.554 0.024 0.000 2.916 90 T HA 0.606 4.956 4.350 0.001 0.000 0.298 90 T C -0.907 173.930 174.700 0.228 0.000 1.031 90 T CA -0.434 61.697 62.100 0.051 0.000 0.993 90 T CB 1.933 70.731 68.868 -0.117 0.000 1.045 90 T HN 0.331 nan 8.240 nan 0.000 0.454 91 V N 4.370 124.426 119.914 0.238 0.000 2.443 91 V HA 0.621 4.742 4.120 0.001 0.000 0.293 91 V C -1.140 175.189 176.094 0.390 0.000 1.021 91 V CA -0.643 61.857 62.300 0.334 0.000 0.848 91 V CB 1.340 33.334 31.823 0.285 0.000 0.998 91 V HN 0.600 nan 8.190 nan 0.000 0.424 92 L N 3.588 125.079 121.223 0.447 0.000 2.303 92 L HA 0.793 5.133 4.340 0.001 0.000 0.256 92 L C 0.495 177.518 176.870 0.255 0.000 1.034 92 L CA -0.227 54.855 54.840 0.402 0.000 0.832 92 L CB 2.547 44.848 42.059 0.403 0.000 1.403 92 L HN 0.776 nan 8.230 nan 0.000 0.419 93 T N -3.056 111.650 114.554 0.254 0.000 2.927 93 T HA 0.280 4.630 4.350 0.001 0.000 0.281 93 T C 0.723 175.538 174.700 0.192 0.000 0.998 93 T CA -0.376 61.813 62.100 0.148 0.000 1.019 93 T CB 0.902 69.883 68.868 0.188 0.000 1.061 93 T HN 0.489 nan 8.240 nan 0.000 0.518 94 N N 0.435 119.217 118.700 0.136 0.000 2.188 94 N HA -0.017 4.724 4.740 0.001 0.000 0.184 94 N C 0.356 175.930 175.510 0.106 0.000 1.018 94 N CA 1.190 54.315 53.050 0.124 0.000 0.858 94 N CB 0.075 38.602 38.487 0.066 0.000 0.989 94 N HN 0.891 nan 8.380 nan 0.000 0.426 95 S N -2.287 113.463 115.700 0.084 0.000 2.636 95 S HA 0.486 4.956 4.470 0.001 0.000 0.268 95 S C -3.039 171.599 174.600 0.064 0.000 1.159 95 S CA -1.316 56.925 58.200 0.069 0.000 0.815 95 S CB 1.306 64.523 63.200 0.028 0.000 1.130 95 S HN -0.052 nan 8.310 nan 0.000 0.471 96 P HA 0.174 nan 4.420 nan 0.000 0.267 96 P C -0.349 176.914 177.300 -0.060 0.000 1.200 96 P CA -0.074 63.049 63.100 0.039 0.000 0.772 96 P CB 0.419 32.151 31.700 0.053 0.000 0.855 97 V N 2.048 121.848 119.914 -0.191 0.000 2.567 97 V HA 0.351 4.471 4.120 0.001 0.000 0.289 97 V C -0.202 175.721 176.094 -0.285 0.000 1.049 97 V CA -0.158 61.956 62.300 -0.310 0.000 0.969 97 V CB 0.972 32.503 31.823 -0.487 0.000 0.995 97 V HN 0.524 nan 8.190 nan 0.000 0.471 98 E N 4.336 124.421 120.200 -0.193 0.000 2.292 98 E HA 0.392 4.743 4.350 0.001 0.000 0.272 98 E C -1.011 175.531 176.600 -0.097 0.000 0.881 98 E CA -0.653 55.679 56.400 -0.113 0.000 0.754 98 E CB 1.671 31.324 29.700 -0.077 0.000 1.201 98 E HN 0.725 nan 8.360 nan 0.000 0.425 99 L N 5.232 126.430 121.223 -0.043 0.000 2.678 99 L HA -0.058 4.282 4.340 0.001 0.000 0.285 99 L C 0.393 177.237 176.870 -0.043 0.000 1.233 99 L CA 1.319 56.149 54.840 -0.017 0.000 0.920 99 L CB -0.313 41.755 42.059 0.016 0.000 1.176 99 L HN 0.801 nan 8.230 nan 0.000 0.495 100 R N 1.826 122.294 120.500 -0.052 0.000 4.016 100 R HA -0.224 4.116 4.340 0.001 0.000 0.385 100 R C 0.375 176.612 176.300 -0.106 0.000 1.158 100 R CA 1.311 57.371 56.100 -0.067 0.000 1.117 100 R CB -1.455 28.824 30.300 -0.035 0.000 1.635 100 R HN 0.799 nan 8.270 nan 0.000 0.560 101 E N 2.307 122.424 120.200 -0.138 0.000 2.044 101 E HA 0.266 4.616 4.350 0.001 0.000 0.282 101 E C -2.269 174.190 176.600 -0.235 0.000 1.031 101 E CA -2.148 54.162 56.400 -0.151 0.000 0.824 101 E CB 0.830 30.454 29.700 -0.127 0.000 1.076 101 E HN -0.105 nan 8.360 nan 0.000 0.395 102 P HA -0.128 nan 4.420 nan 0.000 0.263 102 P C -0.779 176.320 177.300 -0.336 0.000 1.162 102 P CA 0.612 63.546 63.100 -0.277 0.000 0.758 102 P CB 0.424 32.018 31.700 -0.177 0.000 0.773 103 N N 1.253 119.651 118.700 -0.504 0.000 3.316 103 N HA 0.572 5.312 4.740 0.001 0.000 0.300 103 N C -1.945 173.400 175.510 -0.275 0.000 1.567 103 N CA -0.393 52.395 53.050 -0.437 0.000 0.821 103 N CB 1.773 39.886 38.487 -0.623 0.000 1.748 103 N HN -0.006 nan 8.380 nan 0.000 0.603 104 V N 1.482 121.382 119.914 -0.023 0.000 2.777 104 V HA 0.450 4.571 4.120 0.001 0.000 0.306 104 V C -0.456 175.679 176.094 0.069 0.000 1.112 104 V CA -0.681 61.672 62.300 0.088 0.000 0.917 104 V CB 2.025 33.867 31.823 0.033 0.000 1.018 104 V HN 0.463 nan 8.190 nan 0.000 0.426 105 L N 5.220 126.320 121.223 -0.205 0.000 2.312 105 L HA 0.579 4.919 4.340 0.001 0.000 0.281 105 L C -0.627 176.194 176.870 -0.082 0.000 1.070 105 L CA -0.282 54.306 54.840 -0.420 0.000 0.805 105 L CB 1.335 42.769 42.059 -1.041 0.000 1.174 105 L HN 0.491 nan 8.230 nan 0.000 0.434 106 I N 2.829 123.430 120.570 0.052 0.000 2.389 106 I HA 0.209 4.379 4.170 0.001 0.000 0.288 106 I C -0.502 175.606 176.117 -0.015 0.000 0.999 106 I CA -0.353 60.908 61.300 -0.065 0.000 1.129 106 I CB 1.949 39.793 38.000 -0.260 0.000 1.288 106 I HN 0.546 nan 8.210 nan 0.000 0.444 107 c N 7.881 126.426 118.600 -0.091 0.000 2.239 107 c HA 0.519 5.089 4.570 0.001 0.000 0.325 107 c C -0.228 173.689 174.090 -0.288 0.000 1.231 107 c CA -0.615 55.631 56.329 -0.137 0.000 1.652 107 c CB -1.060 41.172 42.510 -0.465 0.000 2.284 107 c HN 0.577 nan 8.230 nan 0.000 0.499 108 F N 6.879 126.693 119.950 -0.225 0.000 2.405 108 F HA 0.539 5.066 4.527 0.000 0.000 0.355 108 F C 0.550 176.171 175.800 -0.298 0.000 1.121 108 F CA -0.579 57.192 58.000 -0.382 0.000 1.112 108 F CB 0.609 39.430 39.000 -0.299 0.000 1.126 108 F HN 0.303 nan 8.300 nan 0.000 0.481 109 I N 3.331 123.809 120.570 -0.153 0.000 2.355 109 I HA 0.327 4.497 4.170 0.001 0.000 0.288 109 I C -0.765 175.396 176.117 0.074 0.000 0.999 109 I CA -0.399 60.834 61.300 -0.112 0.000 1.163 109 I CB 1.361 39.218 38.000 -0.237 0.000 1.316 109 I HN 0.528 nan 8.210 nan 0.000 0.454 110 D N 4.955 125.424 120.400 0.115 0.000 2.566 110 D HA 0.356 4.996 4.640 0.001 0.000 0.254 110 D C -0.534 175.909 176.300 0.238 0.000 1.090 110 D CA -0.629 53.486 54.000 0.192 0.000 1.034 110 D CB 1.665 42.503 40.800 0.064 0.000 1.434 110 D HN 0.338 nan 8.370 nan 0.000 0.509 111 K N 0.408 120.888 120.400 0.134 0.000 3.451 111 K HA -0.203 4.118 4.320 0.001 0.000 0.273 111 K C -0.669 175.994 176.600 0.105 0.000 0.944 111 K CA 0.665 56.985 56.287 0.056 0.000 0.734 111 K CB -1.748 30.767 32.500 0.025 0.000 1.437 111 K HN 0.360 nan 8.250 nan 0.000 0.454 112 F N -2.816 117.128 119.950 -0.010 0.000 2.675 112 F HA 0.835 5.362 4.527 0.001 0.000 0.324 112 F C -0.281 175.576 175.800 0.095 0.000 1.106 112 F CA -0.856 57.100 58.000 -0.075 0.000 0.970 112 F CB 2.424 41.238 39.000 -0.310 0.000 1.385 112 F HN -0.120 nan 8.300 nan 0.000 0.489 113 T N 1.500 116.167 114.554 0.189 0.000 3.033 113 T HA 0.368 4.719 4.350 0.001 0.000 0.362 113 T C -3.252 171.701 174.700 0.422 0.000 1.723 113 T CA -0.945 61.290 62.100 0.225 0.000 1.110 113 T CB 1.634 70.591 68.868 0.149 0.000 1.515 113 T HN 0.676 nan 8.240 nan 0.000 0.484 114 P HA 0.300 nan 4.420 nan 0.000 0.273 114 P C -2.545 174.649 177.300 -0.177 0.000 1.250 114 P CA -1.195 61.924 63.100 0.031 0.000 0.793 114 P CB -0.284 31.447 31.700 0.052 0.000 1.011 115 P HA 0.079 nan 4.420 nan 0.000 0.232 115 P C -0.645 175.909 177.300 -1.243 0.000 1.738 115 P CA 0.275 62.383 63.100 -1.653 0.000 0.948 115 P CB -0.326 29.679 31.700 -2.825 0.000 1.943 116 V N 1.198 120.855 119.914 -0.428 0.000 2.525 116 V HA 0.457 4.577 4.120 0.001 0.000 0.299 116 V C -0.111 175.840 176.094 -0.237 0.000 1.034 116 V CA -0.782 61.337 62.300 -0.302 0.000 0.863 116 V CB 2.701 34.225 31.823 -0.498 0.000 0.999 116 V HN 0.045 nan 8.190 nan 0.000 0.423 117 V N 4.386 124.279 119.914 -0.034 0.000 3.120 117 V HA 0.610 4.731 4.120 0.001 0.000 0.303 117 V C -1.420 174.592 176.094 -0.137 0.000 1.238 117 V CA -0.603 61.611 62.300 -0.144 0.000 1.008 117 V CB 2.827 34.564 31.823 -0.142 0.000 1.064 117 V HN 0.993 nan 8.190 nan 0.000 0.434 118 N N 3.282 121.854 118.700 -0.213 0.000 2.443 118 N HA 0.692 5.432 4.740 0.001 0.000 0.269 118 N C -1.413 173.956 175.510 -0.234 0.000 0.985 118 N CA -0.288 52.659 53.050 -0.172 0.000 0.921 118 N CB 1.836 40.229 38.487 -0.157 0.000 1.195 118 N HN 0.452 nan 8.380 nan 0.000 0.492 119 V N 2.205 121.957 119.914 -0.269 0.000 2.667 119 V HA 0.643 4.764 4.120 0.001 0.000 0.308 119 V C -0.228 175.679 176.094 -0.313 0.000 1.048 119 V CA -0.518 61.513 62.300 -0.450 0.000 0.928 119 V CB 1.903 33.135 31.823 -0.984 0.000 1.004 119 V HN 0.733 nan 8.190 nan 0.000 0.444 120 T N 2.468 116.819 114.554 -0.338 0.000 3.109 120 T HA 0.350 4.701 4.350 0.001 0.000 0.311 120 T C -1.085 173.522 174.700 -0.154 0.000 1.011 120 T CA -0.393 61.608 62.100 -0.165 0.000 1.026 120 T CB 0.821 69.642 68.868 -0.078 0.000 1.047 120 T HN 0.577 nan 8.240 nan 0.000 0.448 121 W N 3.135 124.432 121.300 -0.005 0.000 2.315 121 W HA 0.663 5.323 4.660 0.000 0.000 0.316 121 W C -0.337 176.210 176.519 0.046 0.000 1.211 121 W CA -0.793 56.565 57.345 0.022 0.000 1.201 121 W CB 0.746 30.229 29.460 0.037 0.000 1.184 121 W HN 0.346 nan 8.180 nan 0.000 0.544 122 L N 3.881 125.337 121.223 0.389 0.000 2.409 122 L HA 0.505 4.845 4.340 0.001 0.000 0.272 122 L C -0.273 176.686 176.870 0.149 0.000 0.980 122 L CA -1.103 53.865 54.840 0.213 0.000 0.826 122 L CB 2.054 44.192 42.059 0.133 0.000 1.268 122 L HN 0.346 nan 8.230 nan 0.000 0.407 123 R N 3.580 124.084 120.500 0.007 0.000 2.337 123 R HA 0.341 4.681 4.340 0.001 0.000 0.319 123 R C -0.505 175.693 176.300 -0.169 0.000 0.954 123 R CA -0.441 55.488 56.100 -0.285 0.000 0.840 123 R CB 0.577 30.690 30.300 -0.311 0.000 1.164 123 R HN 0.705 nan 8.270 nan 0.000 0.472 124 N N 3.393 121.990 118.700 -0.172 0.000 2.725 124 N HA -0.212 4.529 4.740 0.001 0.000 0.251 124 N C 0.664 176.160 175.510 -0.023 0.000 1.031 124 N CA 1.664 54.667 53.050 -0.078 0.000 0.720 124 N CB -1.228 37.212 38.487 -0.079 0.000 0.930 124 N HN 1.090 nan 8.380 nan 0.000 0.543 125 G N -1.230 107.571 108.800 0.002 0.000 2.267 125 G HA2 -0.392 3.568 3.960 0.001 0.000 0.257 125 G HA3 -0.392 3.568 3.960 0.001 0.000 0.257 125 G C -0.023 174.890 174.900 0.023 0.000 0.998 125 G CA 0.903 46.016 45.100 0.021 0.000 0.620 125 G HN 0.822 nan 8.290 nan 0.000 0.529 126 K N 0.695 121.105 120.400 0.017 0.000 2.183 126 K HA 0.603 4.924 4.320 0.001 0.000 0.274 126 K C -3.169 173.464 176.600 0.054 0.000 1.009 126 K CA -2.185 54.120 56.287 0.029 0.000 0.888 126 K CB 2.507 35.019 32.500 0.020 0.000 1.078 126 K HN 0.003 nan 8.250 nan 0.000 0.459 127 P HA 0.020 nan 4.420 nan 0.000 0.271 127 P C -0.767 176.598 177.300 0.109 0.000 1.220 127 P CA -0.327 62.831 63.100 0.095 0.000 0.768 127 P CB 0.858 32.602 31.700 0.074 0.000 0.848 128 V N 4.003 124.013 119.914 0.160 0.000 2.472 128 V HA 0.287 4.408 4.120 0.001 0.000 0.290 128 V C 0.880 177.061 176.094 0.146 0.000 1.037 128 V CA 0.282 62.665 62.300 0.137 0.000 0.908 128 V CB 1.461 33.370 31.823 0.143 0.000 0.985 128 V HN 0.611 nan 8.190 nan 0.000 0.454 129 T N 0.419 115.032 114.554 0.097 0.000 3.177 129 T HA 0.048 4.399 4.350 0.001 0.000 0.262 129 T C 0.816 175.554 174.700 0.063 0.000 0.959 129 T CA 0.565 62.723 62.100 0.097 0.000 0.996 129 T CB 0.298 69.216 68.868 0.082 0.000 1.185 129 T HN 0.791 nan 8.240 nan 0.000 0.486 130 T N 0.891 115.470 114.554 0.042 0.000 2.871 130 T HA 0.409 4.759 4.350 0.001 0.000 0.296 130 T C 1.577 176.281 174.700 0.007 0.000 0.998 130 T CA 0.690 62.805 62.100 0.025 0.000 1.162 130 T CB 0.463 69.343 68.868 0.019 0.000 0.947 130 T HN 0.721 nan 8.240 nan 0.000 0.536 131 G N 1.978 110.781 108.800 0.006 0.000 2.241 131 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 131 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 131 G C 0.270 175.168 174.900 -0.004 0.000 0.998 131 G CA 0.102 45.196 45.100 -0.012 0.000 0.621 131 G HN 2.027 nan 8.290 nan 0.000 0.519 132 V N 0.549 120.476 119.914 0.022 0.000 2.740 132 V HA 0.750 4.870 4.120 0.001 0.000 0.303 132 V C 0.385 176.546 176.094 0.111 0.000 1.054 132 V CA 0.462 62.811 62.300 0.082 0.000 1.106 132 V CB 1.298 33.239 31.823 0.196 0.000 0.957 132 V HN 1.691 nan 8.190 nan 0.000 0.486 133 S N 2.723 118.517 115.700 0.157 0.000 2.697 133 S HA 0.895 5.365 4.470 0.001 0.000 0.289 133 S C -0.871 173.789 174.600 0.100 0.000 1.149 133 S CA -0.484 57.784 58.200 0.113 0.000 0.850 133 S CB 2.235 65.487 63.200 0.087 0.000 1.151 133 S HN 1.254 nan 8.310 nan 0.000 0.491 134 E N -0.734 119.456 120.200 -0.016 0.000 2.407 134 E HA 0.583 4.933 4.350 0.001 0.000 0.279 134 E C -1.018 175.546 176.600 -0.061 0.000 1.012 134 E CA -1.164 55.094 56.400 -0.235 0.000 0.800 134 E CB 1.233 30.432 29.700 -0.835 0.000 1.276 134 E HN 0.753 nan 8.360 nan 0.000 0.452 135 T N -1.627 112.913 114.554 -0.023 0.000 2.912 135 T HA 0.595 4.946 4.350 0.001 0.000 0.280 135 T C 0.926 175.545 174.700 -0.135 0.000 0.989 135 T CA -0.242 61.871 62.100 0.022 0.000 0.995 135 T CB 1.114 70.073 68.868 0.152 0.000 1.077 135 T HN 0.680 nan 8.240 nan 0.000 0.531 136 V N -1.358 118.459 119.914 -0.161 0.000 3.751 136 V HA 0.527 4.647 4.120 0.001 0.000 0.274 136 V C 0.056 176.053 176.094 -0.161 0.000 0.960 136 V CA -1.064 61.081 62.300 -0.258 0.000 0.960 136 V CB -0.593 31.040 31.823 -0.316 0.000 1.244 136 V HN 0.732 nan 8.190 nan 0.000 0.417 137 F N 1.575 121.611 119.950 0.144 0.000 2.413 137 F HA 0.553 5.080 4.527 0.000 0.000 0.359 137 F C 0.297 176.307 175.800 0.351 0.000 1.122 137 F CA -0.197 57.957 58.000 0.257 0.000 1.160 137 F CB 0.057 39.164 39.000 0.178 0.000 1.146 137 F HN 0.247 nan 8.300 nan 0.000 0.514 138 L N 6.500 127.996 121.223 0.455 0.000 2.350 138 L HA 0.411 4.752 4.340 0.001 0.000 0.275 138 L C -1.979 175.070 176.870 0.297 0.000 1.099 138 L CA -2.072 52.972 54.840 0.340 0.000 0.808 138 L CB 0.559 42.804 42.059 0.310 0.000 1.149 138 L HN 0.339 nan 8.230 nan 0.000 0.442 139 P HA 0.273 nan 4.420 nan 0.000 0.274 139 P C -1.125 176.121 177.300 -0.090 0.000 1.246 139 P CA -0.479 62.578 63.100 -0.070 0.000 0.795 139 P CB 1.072 32.740 31.700 -0.053 0.000 1.006 140 R N 0.286 120.673 120.500 -0.187 0.000 2.725 140 R HA 0.199 4.539 4.340 0.001 0.000 0.277 140 R C 1.117 177.305 176.300 -0.186 0.000 0.987 140 R CA -0.635 55.374 56.100 -0.152 0.000 0.901 140 R CB 1.556 31.750 30.300 -0.176 0.000 1.207 140 R HN 0.401 nan 8.270 nan 0.000 0.463 141 E N 0.724 120.818 120.200 -0.177 0.000 2.209 141 E HA -0.222 4.128 4.350 0.001 0.000 0.196 141 E C 0.419 176.715 176.600 -0.506 0.000 0.993 141 E CA 1.776 58.027 56.400 -0.247 0.000 0.819 141 E CB 0.075 29.674 29.700 -0.168 0.000 0.745 141 E HN 0.549 nan 8.360 nan 0.000 0.477 142 D N -1.416 118.743 120.400 -0.403 0.000 2.349 142 D HA -0.069 4.571 4.640 0.001 0.000 0.224 142 D C -0.382 175.646 176.300 -0.454 0.000 1.029 142 D CA 0.162 53.902 54.000 -0.433 0.000 0.879 142 D CB -0.466 40.199 40.800 -0.225 0.000 0.906 142 D HN 0.314 nan 8.370 nan 0.000 0.528 143 H N -1.911 117.021 119.070 -0.231 0.000 2.992 143 H HA -0.139 4.417 4.556 0.001 0.000 0.266 143 H C -0.164 174.871 175.328 -0.488 0.000 1.200 143 H CA 0.192 56.036 56.048 -0.340 0.000 1.135 143 H CB -1.925 27.699 29.762 -0.229 0.000 1.282 143 H HN 0.253 nan 8.280 nan 0.000 0.351 144 L N -0.666 120.332 121.223 -0.375 0.000 2.578 144 L HA 0.639 4.979 4.340 0.001 0.000 0.259 144 L C 0.388 176.861 176.870 -0.661 0.000 1.082 144 L CA -0.854 53.757 54.840 -0.382 0.000 0.843 144 L CB 0.482 42.425 42.059 -0.193 0.000 1.535 144 L HN -0.075 nan 8.230 nan 0.000 0.510 145 F N -1.144 118.498 119.950 -0.513 0.000 2.631 145 F HA 0.633 5.160 4.527 0.001 0.000 0.328 145 F C -0.066 175.558 175.800 -0.293 0.000 1.067 145 F CA -0.790 56.937 58.000 -0.455 0.000 0.969 145 F CB 1.551 40.191 39.000 -0.600 0.000 1.332 145 F HN 0.113 nan 8.300 nan 0.000 0.490 146 R N 0.939 121.577 120.500 0.229 0.000 2.807 146 R HA 0.673 5.013 4.340 0.001 0.000 0.276 146 R C -1.386 175.131 176.300 0.360 0.000 0.979 146 R CA -1.139 55.122 56.100 0.267 0.000 0.928 146 R CB 2.798 33.238 30.300 0.232 0.000 1.191 146 R HN 0.669 nan 8.270 nan 0.000 0.471 147 K N 1.971 122.495 120.400 0.205 0.000 2.562 147 K HA 0.413 4.734 4.320 0.001 0.000 0.267 147 K C -1.849 174.692 176.600 -0.099 0.000 0.938 147 K CA -0.546 55.840 56.287 0.165 0.000 0.840 147 K CB 1.347 33.940 32.500 0.155 0.000 1.390 147 K HN 0.264 nan 8.250 nan 0.000 0.428 148 F N 1.497 121.410 119.950 -0.063 0.000 2.540 148 F HA 0.427 4.954 4.527 0.001 0.000 0.317 148 F C -0.336 175.247 175.800 -0.361 0.000 1.104 148 F CA -0.578 57.245 58.000 -0.294 0.000 0.913 148 F CB 1.773 40.525 39.000 -0.413 0.000 1.170 148 F HN 0.468 nan 8.300 nan 0.000 0.450 149 H N 1.173 119.989 119.070 -0.423 0.000 2.572 149 H HA 0.581 5.137 4.556 0.001 0.000 0.359 149 H C -1.468 173.719 175.328 -0.235 0.000 1.134 149 H CA -0.958 54.965 56.048 -0.207 0.000 1.187 149 H CB 1.499 31.166 29.762 -0.158 0.000 1.597 149 H HN 0.449 nan 8.280 nan 0.000 0.524 150 Y N 1.856 122.363 120.300 0.345 0.000 2.446 150 Y HA 0.450 5.000 4.550 0.001 0.000 0.345 150 Y C -0.908 174.982 175.900 -0.016 0.000 0.984 150 Y CA -1.141 57.063 58.100 0.173 0.000 1.058 150 Y CB 1.820 40.297 38.460 0.027 0.000 1.220 150 Y HN 0.380 nan 8.280 nan 0.000 0.455 151 L N 5.514 126.585 121.223 -0.254 0.000 2.471 151 L HA 0.648 4.988 4.340 0.001 0.000 0.263 151 L C -3.163 173.485 176.870 -0.370 0.000 0.985 151 L CA -2.515 51.935 54.840 -0.650 0.000 0.868 151 L CB 1.542 42.529 42.059 -1.787 0.000 1.203 151 L HN 0.258 nan 8.230 nan 0.000 0.429 152 P HA 0.423 nan 4.420 nan 0.000 0.276 152 P C -1.401 175.895 177.300 -0.007 0.000 1.230 152 P CA 0.238 63.298 63.100 -0.067 0.000 0.776 152 P CB 0.532 32.187 31.700 -0.075 0.000 0.888 153 F N 1.701 121.474 119.950 -0.294 0.000 2.686 153 F HA 0.645 5.172 4.527 0.000 0.000 0.311 153 F C -2.257 173.442 175.800 -0.168 0.000 1.128 153 F CA -1.723 56.122 58.000 -0.258 0.000 0.946 153 F CB 0.653 39.383 39.000 -0.451 0.000 1.336 153 F HN -0.014 nan 8.300 nan 0.000 0.457 154 L N 3.963 125.098 121.223 -0.146 0.000 2.283 154 L HA 0.637 4.978 4.340 0.001 0.000 0.281 154 L C -2.458 174.355 176.870 -0.096 0.000 1.033 154 L CA -2.151 52.560 54.840 -0.215 0.000 0.848 154 L CB 0.630 42.652 42.059 -0.061 0.000 1.226 154 L HN 0.430 nan 8.230 nan 0.000 0.429 155 P HA 0.147 nan 4.420 nan 0.000 0.266 155 P C -1.080 176.304 177.300 0.140 0.000 1.186 155 P CA 0.189 63.316 63.100 0.044 0.000 0.767 155 P CB 0.607 32.247 31.700 -0.101 0.000 0.820 156 S N -0.820 115.033 115.700 0.256 0.000 2.588 156 S HA 0.413 4.883 4.470 0.001 0.000 0.269 156 S C 0.517 175.237 174.600 0.200 0.000 1.157 156 S CA -0.220 58.089 58.200 0.181 0.000 0.824 156 S CB 0.918 64.217 63.200 0.164 0.000 1.126 156 S HN 0.404 nan 8.310 nan 0.000 0.464 157 T N -1.870 112.768 114.554 0.140 0.000 3.129 157 T HA 0.178 4.528 4.350 0.001 0.000 0.251 157 T C 0.711 175.472 174.700 0.101 0.000 1.117 157 T CA 0.662 62.839 62.100 0.128 0.000 1.034 157 T CB -0.558 68.367 68.868 0.096 0.000 0.968 157 T HN 0.855 nan 8.240 nan 0.000 0.526 158 E N 0.809 121.066 120.200 0.095 0.000 2.815 158 E HA 0.263 4.613 4.350 0.001 0.000 0.211 158 E C -1.149 175.478 176.600 0.046 0.000 1.004 158 E CA -0.642 55.795 56.400 0.061 0.000 1.173 158 E CB 0.315 30.041 29.700 0.045 0.000 1.163 158 E HN 0.235 nan 8.360 nan 0.000 0.449 159 D N 1.110 121.555 120.400 0.076 0.000 2.879 159 D HA 0.249 4.889 4.640 0.001 0.000 0.236 159 D C -1.447 174.855 176.300 0.002 0.000 1.171 159 D CA -0.590 53.404 54.000 -0.009 0.000 0.868 159 D CB 2.802 43.603 40.800 0.002 0.000 1.598 159 D HN 0.068 nan 8.370 nan 0.000 0.497 160 V N 3.249 123.069 119.914 -0.156 0.000 2.444 160 V HA 0.507 4.627 4.120 0.001 0.000 0.294 160 V C -1.654 174.305 176.094 -0.226 0.000 1.022 160 V CA -0.317 61.907 62.300 -0.125 0.000 0.850 160 V CB 0.773 32.505 31.823 -0.152 0.000 0.992 160 V HN 0.395 nan 8.190 nan 0.000 0.426 161 Y N 4.079 124.411 120.300 0.052 0.000 2.487 161 Y HA 0.797 5.348 4.550 0.001 0.000 0.337 161 Y C -0.187 175.793 175.900 0.133 0.000 1.076 161 Y CA -0.691 57.462 58.100 0.088 0.000 1.115 161 Y CB 1.946 40.418 38.460 0.020 0.000 1.235 161 Y HN 0.752 nan 8.280 nan 0.000 0.468 162 D N -0.328 120.294 120.400 0.370 0.000 2.756 162 D HA 0.350 4.990 4.640 0.001 0.000 0.226 162 D C -1.630 174.785 176.300 0.192 0.000 1.186 162 D CA -0.547 53.628 54.000 0.291 0.000 0.845 162 D CB 1.463 42.418 40.800 0.258 0.000 1.610 162 D HN 0.539 nan 8.370 nan 0.000 0.465 163 c N 1.822 120.406 118.600 -0.026 0.000 2.281 163 c HA 0.626 5.196 4.570 0.001 0.000 0.325 163 c C -0.148 173.779 174.090 -0.272 0.000 1.282 163 c CA -0.588 55.495 56.329 -0.409 0.000 1.640 163 c CB -0.519 41.595 42.510 -0.659 0.000 2.288 163 c HN 0.593 nan 8.230 nan 0.000 0.507 164 R N 5.066 125.400 120.500 -0.275 0.000 2.229 164 R HA 0.673 5.013 4.340 0.001 0.000 0.332 164 R C -1.363 174.776 176.300 -0.269 0.000 0.989 164 R CA -0.292 55.688 56.100 -0.200 0.000 0.842 164 R CB 0.961 31.189 30.300 -0.121 0.000 1.119 164 R HN 0.684 nan 8.270 nan 0.000 0.456 165 V N 4.436 124.202 119.914 -0.247 0.000 2.459 165 V HA 0.333 4.453 4.120 0.001 0.000 0.295 165 V C -0.395 175.574 176.094 -0.209 0.000 1.029 165 V CA -0.703 61.429 62.300 -0.280 0.000 0.874 165 V CB 1.758 33.390 31.823 -0.319 0.000 0.985 165 V HN 0.810 nan 8.190 nan 0.000 0.438 166 E N 3.753 123.825 120.200 -0.213 0.000 2.187 166 E HA 0.579 4.929 4.350 0.001 0.000 0.268 166 E C -1.100 175.378 176.600 -0.204 0.000 0.896 166 E CA -0.631 55.664 56.400 -0.175 0.000 0.766 166 E CB 2.201 31.800 29.700 -0.168 0.000 1.142 166 E HN 0.703 nan 8.360 nan 0.000 0.408 167 H N 2.576 121.474 119.070 -0.286 0.000 3.038 167 H HA 0.043 4.600 4.556 0.000 0.000 0.362 167 H C -0.200 175.031 175.328 -0.161 0.000 1.167 167 H CA -0.634 55.209 56.048 -0.342 0.000 1.197 167 H CB 0.884 30.478 29.762 -0.280 0.000 1.840 167 H HN 0.707 nan 8.280 nan 0.000 0.540 168 W N 2.567 123.620 121.300 -0.411 0.000 2.359 168 W HA -0.073 4.587 4.660 0.000 0.000 0.275 168 W C 1.766 178.292 176.519 0.011 0.000 1.217 168 W CA 1.449 58.681 57.345 -0.188 0.000 1.196 168 W CB -0.982 28.329 29.460 -0.248 0.000 1.129 168 W HN 0.751 nan 8.180 nan 0.000 0.566 169 G N -0.277 108.798 108.800 0.459 0.000 2.712 169 G HA2 0.136 4.096 3.960 0.001 0.000 0.212 169 G HA3 0.136 4.096 3.960 0.001 0.000 0.212 169 G C 0.560 175.579 174.900 0.197 0.000 1.142 169 G CA -0.186 45.122 45.100 0.348 0.000 0.789 169 G HN -0.017 nan 8.290 nan 0.000 0.535 170 L N 0.229 121.555 121.223 0.171 0.000 2.343 170 L HA 0.376 4.716 4.340 0.001 0.000 0.275 170 L C 0.603 177.512 176.870 0.064 0.000 1.056 170 L CA -0.864 54.023 54.840 0.078 0.000 0.804 170 L CB 1.636 43.715 42.059 0.034 0.000 1.203 170 L HN -0.062 nan 8.230 nan 0.000 0.440 171 D N 0.114 120.537 120.400 0.038 0.000 2.110 171 D HA -0.066 4.574 4.640 0.001 0.000 0.202 171 D C 0.267 176.579 176.300 0.021 0.000 0.975 171 D CA 1.175 55.193 54.000 0.031 0.000 0.839 171 D CB 0.340 41.151 40.800 0.019 0.000 0.996 171 D HN 0.645 nan 8.370 nan 0.000 0.464 172 E N -0.242 119.962 120.200 0.006 0.000 2.359 172 E HA 0.553 4.903 4.350 0.001 0.000 0.266 172 E C -2.761 173.828 176.600 -0.019 0.000 0.920 172 E CA -2.270 54.127 56.400 -0.004 0.000 0.788 172 E CB 1.334 31.029 29.700 -0.009 0.000 1.279 172 E HN -0.249 nan 8.360 nan 0.000 0.438 173 P HA -0.009 nan 4.420 nan 0.000 0.266 173 P C -0.939 176.327 177.300 -0.057 0.000 1.195 173 P CA -0.328 62.740 63.100 -0.053 0.000 0.768 173 P CB 0.264 31.931 31.700 -0.055 0.000 0.838 174 L N 4.454 125.630 121.223 -0.078 0.000 2.326 174 L HA 0.401 4.741 4.340 0.001 0.000 0.278 174 L C -0.909 175.911 176.870 -0.082 0.000 1.092 174 L CA -0.087 54.706 54.840 -0.077 0.000 0.810 174 L CB 0.189 42.190 42.059 -0.095 0.000 1.153 174 L HN 0.274 nan 8.230 nan 0.000 0.439 175 L N 5.570 126.759 121.223 -0.056 0.000 2.415 175 L HA 0.443 4.783 4.340 0.001 0.000 0.268 175 L C -0.879 175.993 176.870 0.005 0.000 0.984 175 L CA -0.679 54.142 54.840 -0.032 0.000 0.853 175 L CB 1.023 43.072 42.059 -0.017 0.000 1.215 175 L HN 0.563 nan 8.230 nan 0.000 0.419 176 K N 3.315 123.726 120.400 0.019 0.000 2.183 176 K HA 0.394 4.715 4.320 0.001 0.000 0.274 176 K C -0.502 176.229 176.600 0.218 0.000 1.009 176 K CA -0.443 55.896 56.287 0.087 0.000 0.888 176 K CB 1.503 34.034 32.500 0.052 0.000 1.078 176 K HN 0.557 nan 8.250 nan 0.000 0.459 177 H N 0.507 119.644 119.070 0.113 0.000 2.499 177 H HA 0.331 4.887 4.556 0.001 0.000 0.352 177 H C -0.937 174.570 175.328 0.298 0.000 1.237 177 H CA -0.548 55.602 56.048 0.170 0.000 1.343 177 H CB 1.281 31.099 29.762 0.093 0.000 1.578 177 H HN 0.619 nan 8.280 nan 0.000 0.577 178 W N 2.423 123.705 121.300 -0.030 0.000 3.933 178 W HA 0.116 4.776 4.660 0.001 0.000 0.305 178 W C -1.443 175.062 176.519 -0.024 0.000 1.167 178 W CA -0.425 56.940 57.345 0.033 0.000 1.329 178 W CB 0.450 29.967 29.460 0.096 0.000 1.147 178 W HN 0.649 nan 8.180 nan 0.000 0.427 179 E N 6.519 126.431 120.200 -0.479 0.000 4.120 179 E HA 0.152 4.502 4.350 0.001 0.000 0.202 179 E C 0.859 177.104 176.600 -0.590 0.000 1.067 179 E CA -0.573 55.625 56.400 -0.336 0.000 1.424 179 E CB -0.443 29.152 29.700 -0.175 0.000 1.164 179 E HN 0.418 nan 8.360 nan 0.000 0.439 180 F N 0.802 119.740 119.950 -1.687 0.000 2.588 180 F HA -0.481 4.046 4.527 0.001 0.000 0.572 180 F C -0.051 175.456 175.800 -0.488 0.000 0.519 180 F CA 2.367 59.686 58.000 -1.136 0.000 0.783 180 F CB -0.162 38.543 39.000 -0.491 0.000 1.532 180 F HN 0.387 nan 8.300 nan 0.000 0.247 181 D N 0.000 120.029 120.400 -0.618 0.000 6.856 181 D HA 0.000 4.640 4.640 0.001 0.000 0.175 181 D CA 0.000 53.682 54.000 -0.530 0.000 0.868 181 D CB 0.000 40.552 40.800 -0.413 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683