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 1y69_1_K DATA FIRST_RESID 6 DATA SEQUENCE KRTKFRKQFR GRMTGDAKGG DYVAFGDYGL IAMEPAWIKS NQIEACRIVM DATA SEQUENCE SRHFRRGGKI YIRIFPDKPV TKKPAETRMG KGKGAVEYWV SVVKPGRVMF DATA SEQUENCE EVAGVTEEQA KEAFRLAGHK LPIQTKMVKR EVYDEA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.701 176.600 0.169 0.000 0.988 6 K CA 0.000 56.384 56.287 0.162 0.000 0.838 6 K CB 0.000 32.536 32.500 0.060 0.000 1.064 7 R N 1.036 121.577 120.500 0.069 0.000 2.778 7 R HA 0.368 4.708 4.340 -0.000 0.000 0.277 7 R C -0.572 175.663 176.300 -0.107 0.000 0.977 7 R CA -0.576 55.458 56.100 -0.109 0.000 0.950 7 R CB 1.912 32.127 30.300 -0.142 0.000 1.165 7 R HN 0.074 nan 8.270 nan 0.000 0.474 8 T N -0.200 114.186 114.554 -0.280 0.000 2.788 8 T HA 0.191 4.541 4.350 -0.000 0.000 0.280 8 T C 0.724 175.355 174.700 -0.115 0.000 0.984 8 T CA -0.147 61.864 62.100 -0.148 0.000 0.972 8 T CB 0.784 69.560 68.868 -0.152 0.000 1.039 8 T HN 0.499 nan 8.240 nan 0.000 0.530 9 K N 0.045 120.424 120.400 -0.036 0.000 2.273 9 K HA 0.241 4.561 4.320 -0.000 0.000 0.206 9 K C -0.526 176.171 176.600 0.162 0.000 1.072 9 K CA 0.149 56.449 56.287 0.021 0.000 0.953 9 K CB 0.484 32.987 32.500 0.005 0.000 1.043 9 K HN 0.454 nan 8.250 nan 0.000 0.477 10 F N 1.528 121.465 119.950 -0.022 0.000 2.689 10 F HA 0.434 4.961 4.527 -0.000 0.000 0.332 10 F C -1.123 174.695 175.800 0.030 0.000 1.209 10 F CA -1.046 56.958 58.000 0.008 0.000 1.028 10 F CB 1.080 40.078 39.000 -0.004 0.000 1.291 10 F HN -0.233 nan 8.300 nan 0.000 0.500 11 R N 3.262 123.814 120.500 0.086 0.000 3.003 11 R HA 0.506 4.846 4.340 -0.000 0.000 0.251 11 R C -0.353 175.891 176.300 -0.094 0.000 1.265 11 R CA -0.752 55.320 56.100 -0.047 0.000 1.026 11 R CB 1.673 32.038 30.300 0.109 0.000 1.307 11 R HN 0.743 nan 8.270 nan 0.000 0.475 12 K N 0.291 120.644 120.400 -0.078 0.000 2.918 12 K HA 0.270 4.590 4.320 -0.000 0.000 0.318 12 K C 0.861 177.395 176.600 -0.111 0.000 0.995 12 K CA -0.606 55.633 56.287 -0.080 0.000 1.187 12 K CB 0.069 32.534 32.500 -0.058 0.000 1.413 12 K HN 0.042 nan 8.250 nan 0.000 0.556 13 Q N -0.383 119.330 119.800 -0.145 0.000 1.994 13 Q HA 0.255 4.595 4.340 -0.000 0.000 0.197 13 Q C 0.469 175.951 176.000 -0.863 0.000 0.981 13 Q CA 1.235 56.772 55.803 -0.443 0.000 0.838 13 Q CB -0.087 28.591 28.738 -0.100 0.000 0.904 13 Q HN 0.479 nan 8.270 nan 0.000 0.460 14 F N -0.400 119.557 119.950 0.011 0.000 2.631 14 F HA 0.522 5.049 4.527 -0.000 0.000 0.350 14 F C 0.944 176.751 175.800 0.011 0.000 1.080 14 F CA -0.936 57.065 58.000 0.000 0.000 1.026 14 F CB 0.959 39.958 39.000 -0.002 0.000 1.347 14 F HN -0.181 nan 8.300 nan 0.000 0.501 15 R N -0.419 120.193 120.500 0.187 0.000 3.288 15 R HA 0.760 5.100 4.340 -0.000 0.000 0.245 15 R C -0.395 175.975 176.300 0.116 0.000 1.436 15 R CA -0.970 55.197 56.100 0.112 0.000 1.036 15 R CB 0.399 30.738 30.300 0.064 0.000 1.500 15 R HN 0.837 nan 8.270 nan 0.000 0.493 16 G N -0.147 108.709 108.800 0.093 0.000 3.015 16 G HA2 0.743 4.703 3.960 -0.000 0.000 0.281 16 G HA3 0.743 4.703 3.960 -0.000 0.000 0.281 16 G C -1.406 173.574 174.900 0.133 0.000 1.386 16 G CA -0.792 44.369 45.100 0.102 0.000 0.959 16 G HN 0.409 nan 8.290 nan 0.000 0.522 17 R N -1.391 119.200 120.500 0.152 0.000 2.535 17 R HA 0.762 5.102 4.340 -0.000 0.000 0.274 17 R C -1.361 175.037 176.300 0.164 0.000 1.090 17 R CA -0.886 55.353 56.100 0.231 0.000 0.930 17 R CB 1.875 32.404 30.300 0.382 0.000 1.223 17 R HN 0.539 nan 8.270 nan 0.000 0.441 18 M N 1.343 121.043 119.600 0.166 0.000 2.449 18 M HA 0.214 4.694 4.480 -0.000 0.000 0.291 18 M C -1.485 174.884 176.300 0.115 0.000 1.148 18 M CA -0.452 54.916 55.300 0.113 0.000 0.925 18 M CB 3.429 36.072 32.600 0.073 0.000 1.767 18 M HN 0.770 nan 8.290 nan 0.000 0.503 19 T N 2.215 116.826 114.554 0.094 0.000 2.762 19 T HA 0.613 4.963 4.350 -0.000 0.000 0.303 19 T C 0.092 174.825 174.700 0.055 0.000 0.977 19 T CA -0.463 61.688 62.100 0.084 0.000 0.961 19 T CB 0.645 69.561 68.868 0.079 0.000 0.944 19 T HN 0.705 nan 8.240 nan 0.000 0.481 20 G N 2.067 110.895 108.800 0.047 0.000 2.685 20 G HA2 0.593 4.552 3.960 -0.000 0.000 0.298 20 G HA3 0.593 4.552 3.960 -0.000 0.000 0.298 20 G C -0.644 174.273 174.900 0.027 0.000 1.277 20 G CA -0.890 44.229 45.100 0.033 0.000 0.986 20 G HN 0.656 nan 8.290 nan 0.000 0.487 21 D N -0.285 120.129 120.400 0.022 0.000 2.361 21 D HA 0.385 5.025 4.640 -0.000 0.000 0.239 21 D C 0.413 176.723 176.300 0.017 0.000 1.200 21 D CA 0.074 54.086 54.000 0.020 0.000 0.915 21 D CB 1.296 42.107 40.800 0.018 0.000 1.170 21 D HN 0.492 nan 8.370 nan 0.000 0.444 22 A N 0.549 123.379 122.820 0.016 0.000 2.354 22 A HA 0.301 4.621 4.320 -0.000 0.000 0.269 22 A C 1.037 178.628 177.584 0.013 0.000 1.109 22 A CA -0.606 51.438 52.037 0.012 0.000 0.800 22 A CB 0.324 19.331 19.000 0.012 0.000 1.045 22 A HN 0.666 nan 8.150 nan 0.000 0.489 23 K N 2.033 122.439 120.400 0.009 0.000 2.358 23 K HA 0.251 4.571 4.320 -0.000 0.000 0.200 23 K C 0.529 177.134 176.600 0.008 0.000 1.030 23 K CA 0.580 56.873 56.287 0.009 0.000 1.097 23 K CB 0.665 33.170 32.500 0.008 0.000 0.862 23 K HN 0.574 nan 8.250 nan 0.000 0.534 24 G N 1.238 110.043 108.800 0.007 0.000 3.749 24 G HA2 0.348 4.308 3.960 -0.000 0.000 0.339 24 G HA3 0.348 4.308 3.960 -0.000 0.000 0.339 24 G C -0.077 174.834 174.900 0.018 0.000 1.513 24 G CA -0.744 44.359 45.100 0.004 0.000 1.035 24 G HN 0.207 nan 8.290 nan 0.000 0.480 25 G N 1.266 110.088 108.800 0.036 0.000 3.471 25 G HA2 0.275 4.235 3.960 -0.000 0.000 0.254 25 G HA3 0.275 4.235 3.960 -0.000 0.000 0.254 25 G C -0.139 174.838 174.900 0.128 0.000 1.199 25 G CA -0.262 44.892 45.100 0.089 0.000 1.683 25 G HN 0.512 nan 8.290 nan 0.000 0.625 26 D N -0.497 119.954 120.400 0.085 0.000 2.198 26 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 26 D C 0.196 176.579 176.300 0.138 0.000 1.079 26 D CA -0.773 53.266 54.000 0.065 0.000 0.854 26 D CB 1.222 41.988 40.800 -0.056 0.000 1.148 26 D HN 0.065 nan 8.370 nan 0.000 0.456 27 Y N 2.392 122.611 120.300 -0.135 0.000 2.382 27 Y HA 0.137 4.687 4.550 -0.000 0.000 0.292 27 Y C 0.895 176.712 175.900 -0.139 0.000 1.151 27 Y CA 0.254 58.286 58.100 -0.114 0.000 1.198 27 Y CB -0.027 38.369 38.460 -0.107 0.000 1.195 27 Y HN 0.288 nan 8.280 nan 0.000 0.530 28 V N 1.010 120.901 119.914 -0.037 0.000 2.394 28 V HA 0.824 4.944 4.120 -0.000 0.000 0.282 28 V C -0.910 175.013 176.094 -0.285 0.000 1.031 28 V CA -0.510 61.700 62.300 -0.148 0.000 0.881 28 V CB 0.710 32.425 31.823 -0.179 0.000 0.982 28 V HN 0.183 nan 8.190 nan 0.000 0.451 29 A N 6.051 128.636 122.820 -0.391 0.000 2.497 29 A HA 0.734 5.054 4.320 -0.000 0.000 0.280 29 A C -0.557 176.478 177.584 -0.913 0.000 1.065 29 A CA -0.474 51.043 52.037 -0.868 0.000 0.781 29 A CB 0.282 18.623 19.000 -1.099 0.000 1.289 29 A HN 1.706 nan 8.150 nan 0.000 0.415 30 F N 0.221 119.956 119.950 -0.359 0.000 2.807 30 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 30 F C 0.934 176.457 175.800 -0.461 0.000 1.024 30 F CA 1.072 58.689 58.000 -0.639 0.000 1.008 30 F CB -1.469 36.508 39.000 -1.705 0.000 1.142 30 F HN 1.852 nan 8.300 nan 0.000 0.829 31 G N -0.695 108.045 108.800 -0.100 0.000 2.441 31 G HA2 0.322 4.282 3.960 -0.000 0.000 0.222 31 G HA3 0.322 4.282 3.960 -0.000 0.000 0.222 31 G C -0.589 174.261 174.900 -0.083 0.000 1.254 31 G CA 0.171 45.260 45.100 -0.019 0.000 0.959 31 G HN 0.204 nan 8.290 nan 0.000 0.474 32 D N -1.833 118.501 120.400 -0.109 0.000 3.208 32 D HA 0.331 4.971 4.640 -0.000 0.000 0.281 32 D C 0.133 176.239 176.300 -0.323 0.000 1.328 32 D CA 0.229 54.035 54.000 -0.324 0.000 1.102 32 D CB 0.363 40.806 40.800 -0.595 0.000 1.267 32 D HN 0.267 nan 8.370 nan 0.000 0.405 33 Y N 0.188 120.542 120.300 0.091 0.000 2.289 33 Y HA 0.608 5.158 4.550 -0.000 0.000 0.332 33 Y C 1.125 177.107 175.900 0.137 0.000 1.324 33 Y CA -0.185 57.950 58.100 0.057 0.000 1.478 33 Y CB 0.622 39.082 38.460 -0.001 0.000 1.378 33 Y HN -0.013 nan 8.280 nan 0.000 0.558 34 G N -0.413 108.546 108.800 0.264 0.000 2.815 34 G HA2 0.585 4.545 3.960 -0.000 0.000 0.305 34 G HA3 0.585 4.545 3.960 -0.000 0.000 0.305 34 G C -2.388 172.691 174.900 0.300 0.000 1.277 34 G CA -0.703 44.561 45.100 0.273 0.000 0.795 34 G HN 0.406 nan 8.290 nan 0.000 0.528 35 L N 0.446 121.792 121.223 0.205 0.000 2.661 35 L HA 0.634 4.974 4.340 -0.000 0.000 0.263 35 L C -1.344 175.544 176.870 0.031 0.000 0.956 35 L CA -0.711 54.258 54.840 0.215 0.000 0.918 35 L CB 0.882 43.243 42.059 0.503 0.000 1.280 35 L HN 0.525 nan 8.230 nan 0.000 0.416 36 I N 3.595 124.136 120.570 -0.048 0.000 2.474 36 I HA 0.692 4.862 4.170 -0.000 0.000 0.294 36 I C 0.694 176.784 176.117 -0.045 0.000 1.005 36 I CA -0.587 60.644 61.300 -0.116 0.000 1.113 36 I CB 2.170 40.004 38.000 -0.277 0.000 1.289 36 I HN 0.802 nan 8.210 nan 0.000 0.436 37 A N 5.924 128.726 122.820 -0.030 0.000 2.251 37 A HA 0.498 4.818 4.320 -0.000 0.000 0.278 37 A C 0.637 178.216 177.584 -0.007 0.000 1.206 37 A CA 0.126 52.164 52.037 0.001 0.000 0.822 37 A CB 0.625 19.631 19.000 0.010 0.000 1.187 37 A HN 0.872 nan 8.150 nan 0.000 0.504 38 M N -1.843 117.760 119.600 0.006 0.000 2.363 38 M HA 0.209 4.689 4.480 -0.000 0.000 0.243 38 M C -0.058 176.250 176.300 0.014 0.000 1.364 38 M CA 0.638 55.942 55.300 0.008 0.000 1.104 38 M CB 0.697 33.301 32.600 0.007 0.000 1.570 38 M HN 0.751 nan 8.290 nan 0.000 0.564 39 E N 0.520 120.732 120.200 0.019 0.000 2.293 39 E HA 0.365 4.715 4.350 -0.000 0.000 0.270 39 E C -2.506 174.116 176.600 0.037 0.000 0.879 39 E CA -2.023 54.391 56.400 0.025 0.000 0.756 39 E CB 2.459 32.172 29.700 0.022 0.000 1.208 39 E HN -0.138 nan 8.360 nan 0.000 0.428 40 P HA 0.028 nan 4.420 nan 0.000 0.265 40 P C -1.344 176.012 177.300 0.093 0.000 1.187 40 P CA 0.448 63.590 63.100 0.070 0.000 0.766 40 P CB 0.613 32.358 31.700 0.074 0.000 0.820 41 A N 2.333 125.237 122.820 0.140 0.000 2.610 41 A HA 0.544 4.864 4.320 -0.000 0.000 0.291 41 A C -2.055 175.718 177.584 0.315 0.000 1.086 41 A CA -0.577 51.568 52.037 0.179 0.000 0.677 41 A CB 0.750 19.818 19.000 0.113 0.000 1.278 41 A HN 0.356 nan 8.150 nan 0.000 0.414 42 W N 1.853 123.140 121.300 -0.022 0.000 2.317 42 W HA 0.506 5.166 4.660 -0.000 0.000 0.327 42 W C -0.411 176.072 176.519 -0.060 0.000 1.036 42 W CA -0.940 56.376 57.345 -0.049 0.000 1.419 42 W CB 0.915 30.339 29.460 -0.059 0.000 1.253 42 W HN 0.324 nan 8.180 nan 0.000 0.392 43 I N 4.623 125.202 120.570 0.015 0.000 2.308 43 I HA 0.121 4.291 4.170 -0.000 0.000 0.293 43 I C 0.431 176.488 176.117 -0.099 0.000 1.078 43 I CA -1.165 60.126 61.300 -0.016 0.000 1.292 43 I CB -0.258 37.719 38.000 -0.038 0.000 1.423 43 I HN 0.168 nan 8.210 nan 0.000 0.493 44 K N 3.329 123.685 120.400 -0.073 0.000 2.237 44 K HA 0.130 4.450 4.320 -0.000 0.000 0.270 44 K C 1.369 177.934 176.600 -0.059 0.000 1.015 44 K CA -0.079 56.115 56.287 -0.156 0.000 0.949 44 K CB 0.816 33.247 32.500 -0.115 0.000 0.976 44 K HN 0.651 nan 8.250 nan 0.000 0.472 45 S N 1.357 117.027 115.700 -0.050 0.000 2.469 45 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 45 S C 0.847 175.485 174.600 0.063 0.000 0.998 45 S CA 0.767 58.972 58.200 0.009 0.000 0.957 45 S CB -0.190 63.036 63.200 0.043 0.000 0.764 45 S HN 0.502 nan 8.310 nan 0.000 0.514 46 N N 1.363 120.117 118.700 0.090 0.000 2.434 46 N HA 0.130 4.870 4.740 -0.000 0.000 0.196 46 N C 1.082 176.636 175.510 0.073 0.000 1.183 46 N CA 0.317 53.428 53.050 0.101 0.000 0.849 46 N CB 0.168 38.741 38.487 0.142 0.000 0.992 46 N HN 0.669 nan 8.380 nan 0.000 0.460 47 Q N -0.675 119.162 119.800 0.062 0.000 2.422 47 Q HA 0.237 4.577 4.340 -0.000 0.000 0.255 47 Q C 1.412 177.446 176.000 0.057 0.000 0.864 47 Q CA -0.115 55.720 55.803 0.054 0.000 0.968 47 Q CB 0.468 29.244 28.738 0.063 0.000 1.130 47 Q HN 0.085 nan 8.270 nan 0.000 0.556 48 I N 1.717 122.339 120.570 0.087 0.000 2.163 48 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 48 I C 2.077 178.238 176.117 0.073 0.000 1.085 48 I CA 1.629 63.005 61.300 0.126 0.000 1.347 48 I CB -0.141 37.933 38.000 0.122 0.000 1.044 48 I HN 0.155 nan 8.210 nan 0.000 0.408 49 E N 0.241 120.474 120.200 0.054 0.000 2.208 49 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 49 E C 2.307 178.912 176.600 0.009 0.000 0.988 49 E CA 1.072 57.491 56.400 0.032 0.000 0.828 49 E CB -0.207 29.515 29.700 0.036 0.000 0.763 49 E HN 0.507 nan 8.360 nan 0.000 0.478 50 A N 1.406 124.231 122.820 0.009 0.000 1.898 50 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 50 A C 2.546 180.102 177.584 -0.046 0.000 1.181 50 A CA 1.526 53.558 52.037 -0.009 0.000 0.620 50 A CB -0.791 18.212 19.000 0.004 0.000 0.819 50 A HN 0.506 nan 8.150 nan 0.000 0.442 51 C N -1.817 117.437 119.300 -0.076 0.000 2.594 51 C HA 0.314 4.774 4.460 -0.000 0.000 0.265 51 C C 2.430 177.324 174.990 -0.161 0.000 1.351 51 C CA 0.338 59.262 59.018 -0.158 0.000 1.744 51 C CB -1.301 26.271 27.740 -0.281 0.000 1.890 51 C HN 0.606 nan 8.230 nan 0.000 0.551 52 R N 2.167 122.614 120.500 -0.088 0.000 2.070 52 R HA -0.081 4.259 4.340 -0.000 0.000 0.233 52 R C 2.277 178.532 176.300 -0.074 0.000 1.137 52 R CA 2.323 58.385 56.100 -0.063 0.000 0.945 52 R CB -0.347 29.947 30.300 -0.010 0.000 0.845 52 R HN 0.800 nan 8.270 nan 0.000 0.430 53 I N -1.877 118.658 120.570 -0.058 0.000 2.614 53 I HA -0.114 4.056 4.170 -0.000 0.000 0.258 53 I C 1.813 177.885 176.117 -0.075 0.000 1.189 53 I CA 0.827 62.097 61.300 -0.050 0.000 1.462 53 I CB -0.241 37.739 38.000 -0.033 0.000 1.092 53 I HN -0.067 nan 8.210 nan 0.000 0.442 54 V N 1.500 121.349 119.914 -0.108 0.000 2.453 54 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 54 V C 2.403 178.383 176.094 -0.190 0.000 1.048 54 V CA 1.942 64.161 62.300 -0.134 0.000 1.049 54 V CB -0.361 31.370 31.823 -0.153 0.000 0.672 54 V HN 0.447 nan 8.190 nan 0.000 0.457 55 M N -1.019 118.428 119.600 -0.254 0.000 2.561 55 M HA 0.025 4.505 4.480 -0.000 0.000 0.238 55 M C 1.796 177.868 176.300 -0.380 0.000 1.131 55 M CA 0.521 55.565 55.300 -0.427 0.000 1.046 55 M CB 0.100 32.422 32.600 -0.464 0.000 1.532 55 M HN 0.221 nan 8.290 nan 0.000 0.497 56 S N -0.368 115.238 115.700 -0.156 0.000 2.475 56 S HA 0.150 4.620 4.470 -0.000 0.000 0.224 56 S C 1.792 176.397 174.600 0.009 0.000 1.042 56 S CA 0.198 58.376 58.200 -0.036 0.000 0.935 56 S CB 0.190 63.383 63.200 -0.011 0.000 0.801 56 S HN 0.370 nan 8.310 nan 0.000 0.509 57 R N 0.694 121.188 120.500 -0.009 0.000 2.276 57 R HA 0.118 4.458 4.340 -0.000 0.000 0.203 57 R C 1.462 177.809 176.300 0.077 0.000 1.017 57 R CA 0.749 56.864 56.100 0.025 0.000 1.010 57 R CB -0.431 29.872 30.300 0.005 0.000 0.900 57 R HN 0.495 nan 8.270 nan 0.000 0.469 58 H N -1.019 118.010 119.070 -0.069 0.000 2.553 58 H HA 0.225 4.781 4.556 -0.000 0.000 0.276 58 H C -0.249 175.182 175.328 0.173 0.000 0.979 58 H CA 0.123 56.157 56.048 -0.024 0.000 1.268 58 H CB 0.290 29.955 29.762 -0.161 0.000 1.450 58 H HN -0.075 nan 8.280 nan 0.000 0.527 59 F N 1.761 121.694 119.950 -0.028 0.000 2.391 59 F HA 0.364 4.891 4.527 -0.000 0.000 0.359 59 F C -0.046 175.724 175.800 -0.051 0.000 1.122 59 F CA -1.148 56.806 58.000 -0.077 0.000 1.120 59 F CB 0.839 39.832 39.000 -0.012 0.000 1.142 59 F HN -0.114 nan 8.300 nan 0.000 0.483 60 R N 3.293 123.855 120.500 0.104 0.000 2.239 60 R HA 0.355 4.695 4.340 -0.000 0.000 0.332 60 R C -0.784 175.524 176.300 0.013 0.000 0.988 60 R CA -0.897 55.230 56.100 0.046 0.000 0.859 60 R CB 0.824 31.134 30.300 0.016 0.000 1.148 60 R HN 0.537 nan 8.270 nan 0.000 0.482 61 R N 2.047 122.558 120.500 0.020 0.000 2.532 61 R HA -0.152 4.188 4.340 -0.000 0.000 0.317 61 R C -0.039 176.243 176.300 -0.030 0.000 1.026 61 R CA 0.918 57.017 56.100 -0.001 0.000 0.846 61 R CB -1.386 28.910 30.300 -0.006 0.000 2.375 61 R HN 1.064 nan 8.270 nan 0.000 0.497 62 G N -0.012 108.769 108.800 -0.032 0.000 2.743 62 G HA2 0.255 4.215 3.960 -0.000 0.000 0.192 62 G HA3 0.255 4.215 3.960 -0.000 0.000 0.192 62 G C -0.050 174.753 174.900 -0.161 0.000 1.077 62 G CA -0.492 44.559 45.100 -0.082 0.000 0.956 62 G HN 0.895 nan 8.290 nan 0.000 0.556 63 G N 1.147 109.931 108.800 -0.027 0.000 3.171 63 G HA2 0.638 4.598 3.960 -0.000 0.000 0.305 63 G HA3 0.638 4.598 3.960 -0.000 0.000 0.305 63 G C -0.194 174.814 174.900 0.181 0.000 1.584 63 G CA -0.422 44.743 45.100 0.109 0.000 1.070 63 G HN 0.648 nan 8.290 nan 0.000 0.535 64 K N 2.365 122.838 120.400 0.121 0.000 2.182 64 K HA 0.697 5.017 4.320 -0.000 0.000 0.262 64 K C -1.206 175.492 176.600 0.163 0.000 0.957 64 K CA -0.857 55.478 56.287 0.079 0.000 0.842 64 K CB 2.398 34.902 32.500 0.006 0.000 1.099 64 K HN 0.274 nan 8.250 nan 0.000 0.438 65 I N 2.784 123.406 120.570 0.087 0.000 2.499 65 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 65 I C -1.101 175.069 176.117 0.088 0.000 1.048 65 I CA -1.183 60.227 61.300 0.184 0.000 1.062 65 I CB 1.617 39.721 38.000 0.172 0.000 1.238 65 I HN 0.469 nan 8.210 nan 0.000 0.426 66 Y N 6.278 126.641 120.300 0.105 0.000 2.802 66 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 66 Y C 0.345 176.293 175.900 0.081 0.000 1.193 66 Y CA -0.595 57.523 58.100 0.030 0.000 1.427 66 Y CB 0.044 38.518 38.460 0.024 0.000 1.357 66 Y HN 0.330 nan 8.280 nan 0.000 0.501 67 I N 4.515 125.171 120.570 0.143 0.000 2.436 67 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 67 I C 0.916 177.089 176.117 0.093 0.000 1.083 67 I CA 0.134 61.497 61.300 0.104 0.000 1.372 67 I CB 0.625 38.685 38.000 0.101 0.000 1.408 67 I HN 0.535 nan 8.210 nan 0.000 0.516 68 R N 6.422 126.975 120.500 0.088 0.000 2.596 68 R HA 0.256 4.596 4.340 -0.000 0.000 0.369 68 R C 0.531 176.868 176.300 0.061 0.000 1.042 68 R CA -0.193 55.968 56.100 0.100 0.000 1.120 68 R CB -0.257 30.142 30.300 0.165 0.000 1.353 68 R HN 0.724 nan 8.270 nan 0.000 0.564 69 I N -1.723 118.854 120.570 0.011 0.000 3.837 69 I HA 0.351 4.521 4.170 -0.000 0.000 0.332 69 I C -0.155 175.956 176.117 -0.010 0.000 1.484 69 I CA -0.857 60.420 61.300 -0.038 0.000 1.223 69 I CB -0.209 37.711 38.000 -0.135 0.000 1.257 69 I HN -0.122 nan 8.210 nan 0.000 0.421 70 F N 4.379 124.293 119.950 -0.059 0.000 2.590 70 F HA 0.344 4.871 4.527 -0.000 0.000 0.389 70 F C -2.020 173.736 175.800 -0.074 0.000 1.049 70 F CA -2.376 55.584 58.000 -0.066 0.000 1.199 70 F CB -0.002 38.955 39.000 -0.071 0.000 1.058 70 F HN 0.123 nan 8.300 nan 0.000 0.556 71 P HA 0.084 nan 4.420 nan 0.000 0.267 71 P C -0.917 175.874 177.300 -0.848 0.000 1.209 71 P CA 0.343 62.997 63.100 -0.743 0.000 0.763 71 P CB 0.536 31.930 31.700 -0.510 0.000 0.816 72 D N 2.255 122.443 120.400 -0.353 0.000 2.837 72 D HA 0.104 4.744 4.640 -0.000 0.000 0.340 72 D C -0.237 176.042 176.300 -0.035 0.000 1.451 72 D CA 0.113 54.045 54.000 -0.113 0.000 0.798 72 D CB 0.265 41.058 40.800 -0.013 0.000 1.169 72 D HN 0.027 nan 8.370 nan 0.000 0.449 73 K N 1.357 121.717 120.400 -0.067 0.000 2.954 73 K HA 0.317 4.637 4.320 -0.000 0.000 0.171 73 K C -2.855 173.659 176.600 -0.143 0.000 1.079 73 K CA -1.803 54.398 56.287 -0.143 0.000 0.908 73 K CB 1.468 33.725 32.500 -0.404 0.000 1.142 73 K HN -0.025 nan 8.250 nan 0.000 0.613 74 P HA -0.080 nan 4.420 nan 0.000 0.262 74 P C 0.060 177.257 177.300 -0.172 0.000 1.182 74 P CA 0.022 62.867 63.100 -0.425 0.000 0.761 74 P CB 0.736 32.238 31.700 -0.330 0.000 0.795 75 V N 1.040 120.874 119.914 -0.134 0.000 3.145 75 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 75 V C -0.146 176.007 176.094 0.097 0.000 1.238 75 V CA -0.544 61.820 62.300 0.107 0.000 1.066 75 V CB 1.765 33.767 31.823 0.300 0.000 1.144 75 V HN 0.433 nan 8.190 nan 0.000 0.465 76 T N 0.971 115.611 114.554 0.144 0.000 2.884 76 T HA 0.706 5.056 4.350 -0.000 0.000 0.277 76 T C -0.653 174.057 174.700 0.018 0.000 0.976 76 T CA -0.534 61.628 62.100 0.104 0.000 0.956 76 T CB 1.225 70.142 68.868 0.081 0.000 1.113 76 T HN 0.883 nan 8.240 nan 0.000 0.554 77 K N 0.929 121.319 120.400 -0.016 0.000 2.422 77 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 77 K C -1.137 175.433 176.600 -0.049 0.000 0.933 77 K CA -1.082 55.162 56.287 -0.071 0.000 0.798 77 K CB 1.499 33.930 32.500 -0.114 0.000 1.238 77 K HN 0.505 nan 8.250 nan 0.000 0.428 78 K N 4.522 124.887 120.400 -0.057 0.000 2.412 78 K HA 0.201 4.521 4.320 -0.000 0.000 0.281 78 K C -2.044 174.533 176.600 -0.039 0.000 1.027 78 K CA -0.384 55.877 56.287 -0.044 0.000 0.989 78 K CB 0.321 32.795 32.500 -0.043 0.000 0.935 78 K HN 0.362 nan 8.250 nan 0.000 0.475 79 P HA 0.012 nan 4.420 nan 0.000 0.224 79 P C -0.475 176.812 177.300 -0.022 0.000 1.268 79 P CA 1.073 64.159 63.100 -0.023 0.000 0.686 79 P CB 0.221 31.909 31.700 -0.020 0.000 0.830 80 A N -2.370 120.439 122.820 -0.018 0.000 2.378 80 A HA 0.132 4.452 4.320 -0.000 0.000 0.213 80 A C 0.619 178.195 177.584 -0.014 0.000 1.712 80 A CA 0.274 52.301 52.037 -0.016 0.000 1.308 80 A CB -0.542 18.449 19.000 -0.014 0.000 1.006 80 A HN 0.503 nan 8.150 nan 0.000 0.466 81 E N -1.154 119.037 120.200 -0.014 0.000 3.678 81 E HA 0.234 4.584 4.350 -0.000 0.000 0.251 81 E C 0.171 176.763 176.600 -0.014 0.000 1.255 81 E CA 0.611 57.003 56.400 -0.012 0.000 1.648 81 E CB 0.117 29.811 29.700 -0.010 0.000 2.201 81 E HN 0.493 nan 8.360 nan 0.000 0.751 82 T N -0.307 114.239 114.554 -0.014 0.000 2.840 82 T HA 0.421 4.771 4.350 -0.000 0.000 0.287 82 T C -0.130 174.559 174.700 -0.019 0.000 0.991 82 T CA -0.911 61.180 62.100 -0.016 0.000 0.964 82 T CB 1.845 70.705 68.868 -0.014 0.000 0.954 82 T HN 0.345 nan 8.240 nan 0.000 0.438 83 R N 4.458 124.944 120.500 -0.022 0.000 4.394 83 R HA 0.261 4.601 4.340 -0.000 0.000 0.257 83 R C -0.591 175.692 176.300 -0.029 0.000 1.727 83 R CA -0.527 55.556 56.100 -0.028 0.000 1.497 83 R CB -0.203 30.078 30.300 -0.031 0.000 1.406 83 R HN 0.585 nan 8.270 nan 0.000 0.745 84 M N 1.418 121.003 119.600 -0.025 0.000 2.134 84 M HA 0.457 4.937 4.480 -0.000 0.000 0.310 84 M C -0.399 175.886 176.300 -0.024 0.000 0.966 84 M CA -0.270 55.015 55.300 -0.025 0.000 0.922 84 M CB 1.343 33.931 32.600 -0.020 0.000 1.537 84 M HN 0.537 nan 8.290 nan 0.000 0.424 85 G N 5.127 113.910 108.800 -0.029 0.000 2.384 85 G HA2 0.028 3.988 3.960 -0.000 0.000 0.150 85 G HA3 0.028 3.988 3.960 -0.000 0.000 0.150 85 G C -0.870 174.008 174.900 -0.037 0.000 1.269 85 G CA -0.771 44.313 45.100 -0.027 0.000 1.094 85 G HN 0.591 nan 8.290 nan 0.000 0.467 86 K N 0.226 120.604 120.400 -0.036 0.000 2.614 86 K HA 0.478 4.798 4.320 -0.000 0.000 0.275 86 K C 1.374 177.926 176.600 -0.081 0.000 1.055 86 K CA 0.049 56.306 56.287 -0.049 0.000 0.961 86 K CB -0.351 32.130 32.500 -0.031 0.000 1.220 86 K HN 0.740 nan 8.250 nan 0.000 0.491 87 G N 0.493 109.221 108.800 -0.119 0.000 2.583 87 G HA2 0.070 4.030 3.960 -0.000 0.000 0.275 87 G HA3 0.070 4.030 3.960 -0.000 0.000 0.275 87 G C -0.205 174.607 174.900 -0.146 0.000 1.342 87 G CA -0.210 44.761 45.100 -0.215 0.000 1.030 87 G HN 0.297 nan 8.290 nan 0.000 0.520 88 K N -1.087 119.204 120.400 -0.182 0.000 2.303 88 K HA 0.484 4.804 4.320 -0.000 0.000 0.233 88 K C 0.218 176.874 176.600 0.093 0.000 1.046 88 K CA -0.600 55.661 56.287 -0.045 0.000 0.895 88 K CB 1.326 33.798 32.500 -0.046 0.000 1.220 88 K HN 0.528 nan 8.250 nan 0.000 0.470 89 G N -0.140 108.720 108.800 0.100 0.000 2.355 89 G HA2 0.371 4.331 3.960 -0.000 0.000 0.276 89 G HA3 0.371 4.331 3.960 -0.000 0.000 0.276 89 G C 0.170 175.162 174.900 0.154 0.000 1.198 89 G CA -0.371 44.810 45.100 0.134 0.000 0.876 89 G HN 0.523 nan 8.290 nan 0.000 0.478 90 A N 2.764 125.676 122.820 0.152 0.000 2.579 90 A HA 0.459 4.779 4.320 -0.000 0.000 0.273 90 A C 0.301 177.773 177.584 -0.186 0.000 1.363 90 A CA -0.172 51.830 52.037 -0.058 0.000 0.953 90 A CB 0.029 18.753 19.000 -0.460 0.000 1.034 90 A HN 0.558 nan 8.150 nan 0.000 0.536 91 V N 0.680 120.541 119.914 -0.088 0.000 2.305 91 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 91 V C 0.259 176.317 176.094 -0.059 0.000 1.020 91 V CA 0.204 62.469 62.300 -0.059 0.000 0.811 91 V CB 0.605 32.440 31.823 0.021 0.000 1.031 91 V HN 0.772 nan 8.190 nan 0.000 0.439 92 E N 4.704 124.847 120.200 -0.095 0.000 3.323 92 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 92 E C -0.807 175.849 176.600 0.093 0.000 1.177 92 E CA 0.093 56.449 56.400 -0.074 0.000 1.790 92 E CB 0.710 30.270 29.700 -0.233 0.000 2.303 92 E HN 0.397 nan 8.360 nan 0.000 0.920 93 Y N -0.776 119.502 120.300 -0.037 0.000 2.677 93 Y HA 0.759 5.309 4.550 -0.000 0.000 0.334 93 Y C -1.345 174.572 175.900 0.028 0.000 1.154 93 Y CA -2.697 55.475 58.100 0.121 0.000 1.070 93 Y CB 0.442 38.969 38.460 0.112 0.000 1.294 93 Y HN 0.290 nan 8.280 nan 0.000 0.475 94 W N 2.339 123.656 121.300 0.028 0.000 2.883 94 W HA 0.630 5.290 4.660 -0.000 0.000 0.335 94 W C -0.748 175.532 176.519 -0.399 0.000 1.083 94 W CA -0.860 56.376 57.345 -0.182 0.000 1.233 94 W CB 2.464 31.805 29.460 -0.200 0.000 1.412 94 W HN 0.675 nan 8.180 nan 0.000 0.490 95 V N 0.325 120.055 119.914 -0.306 0.000 3.182 95 V HA 0.895 5.015 4.120 -0.000 0.000 0.311 95 V C -0.474 175.310 176.094 -0.516 0.000 1.221 95 V CA -0.943 61.071 62.300 -0.476 0.000 1.060 95 V CB 1.703 33.112 31.823 -0.690 0.000 1.164 95 V HN 0.478 nan 8.190 nan 0.000 0.466 96 S N -0.063 115.304 115.700 -0.555 0.000 2.592 96 S HA 0.567 5.037 4.470 -0.000 0.000 0.275 96 S C -0.779 173.563 174.600 -0.429 0.000 1.169 96 S CA -0.324 57.604 58.200 -0.453 0.000 0.958 96 S CB 0.555 63.574 63.200 -0.301 0.000 1.095 96 S HN 2.005 nan 8.310 nan 0.000 0.471 97 V N 0.811 120.485 119.914 -0.399 0.000 2.493 97 V HA 0.458 4.578 4.120 -0.000 0.000 0.292 97 V C -0.028 176.002 176.094 -0.107 0.000 1.016 97 V CA -0.363 61.809 62.300 -0.214 0.000 1.097 97 V CB 0.203 31.969 31.823 -0.096 0.000 0.947 97 V HN 0.704 nan 8.190 nan 0.000 0.479 98 V N 5.034 124.918 119.914 -0.050 0.000 2.284 98 V HA 0.361 4.481 4.120 -0.000 0.000 0.274 98 V C 0.305 176.397 176.094 -0.002 0.000 1.023 98 V CA -0.666 61.613 62.300 -0.036 0.000 0.808 98 V CB 1.156 32.958 31.823 -0.036 0.000 1.035 98 V HN 0.974 nan 8.190 nan 0.000 0.445 99 K N 7.262 127.659 120.400 -0.005 0.000 2.339 99 K HA 0.346 4.666 4.320 -0.000 0.000 0.286 99 K C -2.581 174.018 176.600 -0.001 0.000 1.050 99 K CA -1.991 54.301 56.287 0.009 0.000 0.956 99 K CB 0.784 33.291 32.500 0.011 0.000 0.990 99 K HN 0.260 nan 8.250 nan 0.000 0.475 100 P HA 0.004 nan 4.420 nan 0.000 0.250 100 P C -0.007 177.289 177.300 -0.006 0.000 1.161 100 P CA 0.784 63.882 63.100 -0.003 0.000 0.863 100 P CB 0.365 32.071 31.700 0.010 0.000 0.827 101 G N 2.694 111.472 108.800 -0.036 0.000 3.658 101 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 101 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 101 G C 0.115 174.971 174.900 -0.074 0.000 0.917 101 G CA -0.515 44.568 45.100 -0.028 0.000 0.865 101 G HN 0.571 nan 8.290 nan 0.000 0.652 102 R N -0.256 120.190 120.500 -0.091 0.000 2.810 102 R HA 0.871 5.211 4.340 -0.000 0.000 0.245 102 R C -0.829 175.381 176.300 -0.150 0.000 1.168 102 R CA -0.823 55.216 56.100 -0.102 0.000 1.096 102 R CB 1.451 31.708 30.300 -0.072 0.000 1.259 102 R HN 0.035 nan 8.270 nan 0.000 0.518 103 V N 0.970 120.801 119.914 -0.139 0.000 2.513 103 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 103 V C 0.424 176.403 176.094 -0.193 0.000 1.035 103 V CA -0.666 61.548 62.300 -0.143 0.000 0.889 103 V CB 1.570 33.326 31.823 -0.112 0.000 0.988 103 V HN 0.824 nan 8.190 nan 0.000 0.440 104 M N 2.660 122.067 119.600 -0.322 0.000 2.564 104 M HA 0.408 4.888 4.480 -0.000 0.000 0.254 104 M C -0.758 174.791 176.300 -1.253 0.000 1.299 104 M CA 0.900 55.734 55.300 -0.776 0.000 1.143 104 M CB 0.759 32.756 32.600 -1.006 0.000 1.427 104 M HN 0.488 nan 8.290 nan 0.000 0.538 105 F N 1.830 121.836 119.950 0.094 0.000 2.556 105 F HA 0.542 5.069 4.527 -0.000 0.000 0.314 105 F C -0.430 175.487 175.800 0.195 0.000 1.106 105 F CA -1.295 56.752 58.000 0.078 0.000 0.911 105 F CB 1.573 40.557 39.000 -0.028 0.000 1.190 105 F HN -0.062 nan 8.300 nan 0.000 0.448 106 E N 1.501 121.897 120.200 0.327 0.000 2.400 106 E HA 0.619 4.969 4.350 -0.000 0.000 0.285 106 E C -1.837 174.992 176.600 0.380 0.000 1.005 106 E CA -0.835 55.806 56.400 0.402 0.000 0.816 106 E CB 1.076 30.949 29.700 0.289 0.000 1.220 106 E HN 0.437 nan 8.360 nan 0.000 0.426 107 V N -1.863 118.323 119.914 0.453 0.000 3.105 107 V HA 1.066 5.186 4.120 -0.000 0.000 0.311 107 V C -0.579 175.714 176.094 0.332 0.000 1.287 107 V CA -0.770 61.772 62.300 0.404 0.000 1.066 107 V CB 1.438 33.538 31.823 0.463 0.000 1.105 107 V HN 1.351 nan 8.190 nan 0.000 0.462 108 A N -1.285 121.670 122.820 0.224 0.000 2.555 108 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 108 A C 0.316 177.930 177.584 0.050 0.000 1.060 108 A CA 0.382 52.502 52.037 0.138 0.000 0.710 108 A CB 0.972 20.046 19.000 0.123 0.000 1.282 108 A HN 2.665 nan 8.150 nan 0.000 0.399 109 G N 0.084 108.903 108.800 0.032 0.000 2.491 109 G HA2 0.025 3.985 3.960 -0.000 0.000 0.203 109 G HA3 0.025 3.985 3.960 -0.000 0.000 0.203 109 G C 0.679 175.552 174.900 -0.046 0.000 1.052 109 G CA 0.489 45.576 45.100 -0.021 0.000 0.675 109 G HN 2.229 nan 8.290 nan 0.000 0.504 110 V N 1.590 121.445 119.914 -0.098 0.000 3.237 110 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 110 V C 1.281 177.416 176.094 0.068 0.000 1.096 110 V CA 0.438 62.678 62.300 -0.100 0.000 1.130 110 V CB 0.509 32.212 31.823 -0.201 0.000 1.048 110 V HN 1.249 nan 8.190 nan 0.000 0.484 111 T N -0.740 113.852 114.554 0.064 0.000 2.771 111 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 111 T C 0.916 175.684 174.700 0.113 0.000 1.005 111 T CA 0.637 62.794 62.100 0.095 0.000 0.944 111 T CB 0.855 69.760 68.868 0.061 0.000 1.147 111 T HN 0.883 nan 8.240 nan 0.000 0.534 112 E N 0.150 120.397 120.200 0.077 0.000 2.047 112 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 112 E C 2.012 178.613 176.600 0.002 0.000 0.987 112 E CA 1.144 57.539 56.400 -0.009 0.000 0.799 112 E CB -0.275 29.425 29.700 0.000 0.000 0.752 112 E HN 0.710 nan 8.360 nan 0.000 0.449 113 E N 0.048 120.278 120.200 0.049 0.000 2.150 113 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 113 E C 1.379 178.074 176.600 0.159 0.000 0.985 113 E CA 0.802 57.248 56.400 0.077 0.000 0.814 113 E CB 0.050 29.792 29.700 0.071 0.000 0.752 113 E HN 0.206 nan 8.360 nan 0.000 0.466 114 Q N -1.293 118.621 119.800 0.189 0.000 2.280 114 Q HA 0.279 4.619 4.340 -0.000 0.000 0.202 114 Q C 0.702 176.991 176.000 0.481 0.000 0.903 114 Q CA 0.446 56.454 55.803 0.341 0.000 0.948 114 Q CB 1.121 29.966 28.738 0.178 0.000 1.058 114 Q HN 0.249 nan 8.270 nan 0.000 0.493 115 A N -0.336 122.669 122.820 0.309 0.000 1.917 115 A HA 0.081 4.401 4.320 -0.000 0.000 0.200 115 A C 1.727 179.429 177.584 0.197 0.000 1.671 115 A CA -0.001 52.248 52.037 0.354 0.000 1.034 115 A CB 0.322 19.347 19.000 0.042 0.000 1.057 115 A HN -0.021 nan 8.150 nan 0.000 0.507 116 K N 0.500 120.892 120.400 -0.013 0.000 2.209 116 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 116 K C 1.535 178.159 176.600 0.040 0.000 1.048 116 K CA 1.626 57.872 56.287 -0.069 0.000 0.940 116 K CB 0.050 32.504 32.500 -0.077 0.000 0.729 116 K HN 0.723 nan 8.250 nan 0.000 0.451 117 E N 0.015 120.274 120.200 0.097 0.000 2.307 117 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 117 E C 1.779 178.366 176.600 -0.022 0.000 0.975 117 E CA 0.397 56.818 56.400 0.036 0.000 0.878 117 E CB 0.193 29.898 29.700 0.007 0.000 0.845 117 E HN 0.179 nan 8.360 nan 0.000 0.488 118 A N 0.595 123.477 122.820 0.105 0.000 1.858 118 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 118 A C 1.615 179.187 177.584 -0.019 0.000 1.190 118 A CA 1.253 53.277 52.037 -0.021 0.000 0.617 118 A CB -0.750 18.374 19.000 0.206 0.000 0.827 118 A HN 0.346 nan 8.150 nan 0.000 0.443 119 F N -0.614 119.300 119.950 -0.059 0.000 2.661 119 F HA 0.149 4.676 4.527 -0.000 0.000 0.298 119 F C 2.215 177.968 175.800 -0.078 0.000 1.137 119 F CA 0.704 58.669 58.000 -0.059 0.000 1.454 119 F CB -0.397 38.608 39.000 0.008 0.000 1.103 119 F HN 0.196 nan 8.300 nan 0.000 0.577 120 R N 0.726 121.309 120.500 0.138 0.000 2.062 120 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 120 R C 2.039 178.403 176.300 0.106 0.000 1.125 120 R CA 0.997 57.140 56.100 0.070 0.000 0.966 120 R CB -0.268 30.067 30.300 0.058 0.000 0.861 120 R HN 0.275 nan 8.270 nan 0.000 0.433 121 L N 0.623 121.874 121.223 0.046 0.000 1.994 121 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 121 L C 1.391 178.315 176.870 0.089 0.000 1.071 121 L CA 1.061 55.931 54.840 0.051 0.000 0.745 121 L CB -0.547 41.436 42.059 -0.126 0.000 0.892 121 L HN 0.175 nan 8.230 nan 0.000 0.431 122 A N 0.213 122.989 122.820 -0.073 0.000 2.990 122 A HA 0.461 4.781 4.320 -0.000 0.000 0.282 122 A C 0.894 178.389 177.584 -0.148 0.000 1.688 122 A CA 0.618 52.564 52.037 -0.152 0.000 1.391 122 A CB -0.813 17.985 19.000 -0.337 0.000 1.112 122 A HN 0.518 nan 8.150 nan 0.000 0.588 123 G N -0.441 108.317 108.800 -0.069 0.000 3.894 123 G HA2 0.090 4.050 3.960 -0.000 0.000 0.179 123 G HA3 0.090 4.050 3.960 -0.000 0.000 0.179 123 G C 0.677 175.443 174.900 -0.224 0.000 1.083 123 G CA 0.020 45.028 45.100 -0.154 0.000 0.841 123 G HN 0.640 nan 8.290 nan 0.000 0.598 124 H N 1.448 120.497 119.070 -0.035 0.000 2.428 124 H HA 0.043 4.599 4.556 -0.000 0.000 0.296 124 H C 2.407 177.728 175.328 -0.011 0.000 1.062 124 H CA 1.476 57.512 56.048 -0.020 0.000 1.350 124 H CB 0.447 30.192 29.762 -0.027 0.000 1.403 124 H HN 0.329 nan 8.280 nan 0.000 0.533 125 K N 1.479 121.924 120.400 0.076 0.000 2.487 125 K HA 0.022 4.342 4.320 -0.000 0.000 0.192 125 K C -0.113 176.509 176.600 0.036 0.000 1.027 125 K CA 0.235 56.551 56.287 0.048 0.000 1.054 125 K CB -0.200 32.318 32.500 0.031 0.000 0.824 125 K HN 0.292 nan 8.250 nan 0.000 0.510 126 L N 2.765 124.000 121.223 0.020 0.000 2.313 126 L HA 0.171 4.511 4.340 -0.000 0.000 0.282 126 L C -1.416 175.473 176.870 0.032 0.000 1.092 126 L CA -1.777 53.083 54.840 0.033 0.000 0.831 126 L CB 0.854 42.932 42.059 0.032 0.000 1.159 126 L HN -0.135 nan 8.230 nan 0.000 0.442 127 P HA -0.156 nan 4.420 nan 0.000 0.218 127 P C -0.212 177.108 177.300 0.033 0.000 1.146 127 P CA 1.234 64.361 63.100 0.045 0.000 0.813 127 P CB 0.081 31.819 31.700 0.063 0.000 0.778 128 I N -4.633 115.957 120.570 0.033 0.000 3.436 128 I HA 0.423 4.593 4.170 -0.000 0.000 0.300 128 I C -0.282 175.840 176.117 0.009 0.000 1.131 128 I CA -2.097 59.217 61.300 0.022 0.000 1.001 128 I CB 0.060 38.079 38.000 0.031 0.000 1.305 128 I HN -0.297 nan 8.210 nan 0.000 0.494 129 Q N 0.310 120.112 119.800 0.003 0.000 2.214 129 Q HA 0.747 5.087 4.340 -0.000 0.000 0.251 129 Q C -0.584 175.418 176.000 0.003 0.000 0.936 129 Q CA -0.797 55.000 55.803 -0.010 0.000 0.894 129 Q CB 1.405 30.135 28.738 -0.013 0.000 1.252 129 Q HN 0.837 nan 8.270 nan 0.000 0.448 130 T N -1.694 112.861 114.554 0.002 0.000 2.864 130 T HA 0.765 5.115 4.350 -0.000 0.000 0.289 130 T C -0.828 173.876 174.700 0.006 0.000 1.082 130 T CA -1.095 61.018 62.100 0.021 0.000 1.009 130 T CB 1.761 70.671 68.868 0.070 0.000 1.234 130 T HN 0.658 nan 8.240 nan 0.000 0.526 131 K N -0.268 120.134 120.400 0.003 0.000 2.430 131 K HA 0.730 5.050 4.320 -0.000 0.000 0.268 131 K C -1.075 175.500 176.600 -0.042 0.000 1.043 131 K CA -1.143 55.131 56.287 -0.022 0.000 0.899 131 K CB 1.802 34.288 32.500 -0.022 0.000 1.472 131 K HN 0.504 nan 8.250 nan 0.000 0.451 132 M N 1.179 120.728 119.600 -0.085 0.000 2.705 132 M HA 0.500 4.980 4.480 -0.000 0.000 0.311 132 M C -0.364 175.904 176.300 -0.053 0.000 1.214 132 M CA -1.033 54.181 55.300 -0.142 0.000 0.920 132 M CB 2.210 34.633 32.600 -0.295 0.000 1.687 132 M HN 0.624 nan 8.290 nan 0.000 0.481 133 V N -0.881 119.031 119.914 -0.004 0.000 3.139 133 V HA 0.831 4.951 4.120 -0.000 0.000 0.310 133 V C -0.883 175.306 176.094 0.159 0.000 1.260 133 V CA -0.659 61.702 62.300 0.102 0.000 1.064 133 V CB 1.903 33.798 31.823 0.121 0.000 1.160 133 V HN 1.028 nan 8.190 nan 0.000 0.470 134 K N -0.760 119.724 120.400 0.139 0.000 2.007 134 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 134 K C 0.014 176.613 176.600 -0.001 0.000 0.799 134 K CA -1.147 55.195 56.287 0.092 0.000 0.656 134 K CB 0.634 33.203 32.500 0.114 0.000 1.646 134 K HN 0.502 nan 8.250 nan 0.000 0.479 135 R N 0.661 121.149 120.500 -0.022 0.000 3.228 135 R HA 0.132 4.472 4.340 -0.000 0.000 0.219 135 R C -0.539 175.730 176.300 -0.050 0.000 1.071 135 R CA 0.308 56.380 56.100 -0.047 0.000 1.103 135 R CB -0.124 30.182 30.300 0.009 0.000 0.854 135 R HN 0.751 nan 8.270 nan 0.000 0.479 136 E N -1.331 118.882 120.200 0.021 0.000 2.476 136 E HA -0.139 4.211 4.350 -0.000 0.000 0.251 136 E C -1.442 175.090 176.600 -0.113 0.000 1.130 136 E CA 0.748 57.181 56.400 0.054 0.000 0.736 136 E CB -1.865 27.849 29.700 0.023 0.000 1.298 136 E HN 0.251 nan 8.360 nan 0.000 0.400 137 V N 0.461 120.114 119.914 -0.434 0.000 2.398 137 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 137 V C -0.512 174.980 176.094 -1.002 0.000 1.014 137 V CA -0.732 61.246 62.300 -0.535 0.000 0.838 137 V CB 0.613 32.199 31.823 -0.395 0.000 1.018 137 V HN 0.137 nan 8.190 nan 0.000 0.432 138 Y N 1.640 121.891 120.300 -0.081 0.000 2.406 138 Y HA 0.567 5.117 4.550 -0.000 0.000 0.340 138 Y C 0.549 176.413 175.900 -0.060 0.000 0.975 138 Y CA -0.742 57.320 58.100 -0.063 0.000 1.056 138 Y CB 2.594 41.022 38.460 -0.053 0.000 1.210 138 Y HN 0.518 nan 8.280 nan 0.000 0.448 139 D N 0.799 121.232 120.400 0.054 0.000 3.203 139 D HA 0.067 4.707 4.640 -0.000 0.000 0.249 139 D C -0.128 176.193 176.300 0.035 0.000 1.522 139 D CA 0.624 54.637 54.000 0.021 0.000 1.248 139 D CB 0.935 41.725 40.800 -0.016 0.000 1.126 139 D HN 0.762 nan 8.370 nan 0.000 0.326 140 E N -0.050 120.169 120.200 0.031 0.000 2.450 140 E HA 0.694 5.044 4.350 -0.000 0.000 0.272 140 E C -0.964 175.658 176.600 0.036 0.000 0.967 140 E CA -1.038 55.378 56.400 0.028 0.000 0.818 140 E CB 1.906 31.614 29.700 0.014 0.000 1.401 140 E HN 0.060 nan 8.360 nan 0.000 0.450 141 A N 0.000 122.836 122.820 0.027 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 52.053 52.037 0.027 0.000 0.836 141 A CB 0.000 19.010 19.000 0.017 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486