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 3p8b_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGKIFAVRVT HGQEETTAKL IYSKVRTYNL PIYAILAPSR VKGYIFVEAP DATA SEQUENCE NKGVVDEAIR GIRHARGVLP GEVPFKEIEH FLEEKPAVSG LEPGDLVEVI DATA SEQUENCE AGPFKGQKAK VVKIDESKDE VVVQFIDAIV PIPVTIKGDY VRLISKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.075 0.000 1.274 2 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 2 A CB 0.000 18.886 19.000 -0.191 0.000 0.831 3 G N 0.504 109.439 108.800 0.225 0.000 2.522 3 G HA2 0.530 4.490 3.960 0.000 0.000 0.304 3 G HA3 0.530 4.490 3.960 0.000 0.000 0.304 3 G C -0.328 174.694 174.900 0.202 0.000 1.210 3 G CA -0.454 44.892 45.100 0.410 0.000 0.960 3 G HN 0.348 nan 8.290 nan 0.000 0.497 4 K N -0.724 119.780 120.400 0.174 0.000 2.090 4 K HA 0.420 4.740 4.320 0.000 0.000 0.249 4 K C -0.582 175.991 176.600 -0.046 0.000 0.995 4 K CA -0.629 55.658 56.287 -0.000 0.000 0.914 4 K CB 1.448 33.871 32.500 -0.128 0.000 1.057 4 K HN 0.099 nan 8.250 nan 0.000 0.462 5 I N 2.638 123.085 120.570 -0.205 0.000 2.339 5 I HA 0.310 4.480 4.170 0.000 0.000 0.290 5 I C -0.591 175.331 176.117 -0.325 0.000 0.994 5 I CA -0.441 60.803 61.300 -0.093 0.000 1.191 5 I CB 0.083 38.089 38.000 0.010 0.000 1.343 5 I HN 0.420 nan 8.210 nan 0.000 0.458 6 F N 3.742 123.791 119.950 0.165 0.000 2.508 6 F HA 0.715 5.242 4.527 0.000 0.000 0.325 6 F C 0.553 176.452 175.800 0.164 0.000 1.090 6 F CA -0.883 57.201 58.000 0.140 0.000 0.945 6 F CB 1.825 40.872 39.000 0.079 0.000 1.156 6 F HN 0.488 nan 8.300 nan 0.000 0.463 7 A N 2.252 125.239 122.820 0.279 0.000 2.301 7 A HA 0.727 5.047 4.320 0.000 0.000 0.298 7 A C -1.014 176.630 177.584 0.100 0.000 1.185 7 A CA -0.528 51.543 52.037 0.057 0.000 0.830 7 A CB 0.558 19.545 19.000 -0.022 0.000 1.112 7 A HN 0.562 nan 8.150 nan 0.000 0.508 8 V N 4.273 124.206 119.914 0.031 0.000 2.444 8 V HA 0.327 4.447 4.120 0.000 0.000 0.294 8 V C 0.275 176.366 176.094 -0.005 0.000 1.022 8 V CA -0.681 61.635 62.300 0.027 0.000 0.850 8 V CB 1.490 33.309 31.823 -0.007 0.000 0.992 8 V HN 1.005 nan 8.190 nan 0.000 0.426 9 R N 2.747 123.227 120.500 -0.034 0.000 2.543 9 R HA 0.651 4.991 4.340 0.000 0.000 0.277 9 R C -0.876 175.300 176.300 -0.206 0.000 1.074 9 R CA -0.218 55.731 56.100 -0.252 0.000 1.076 9 R CB 1.216 31.397 30.300 -0.198 0.000 0.993 9 R HN 0.482 nan 8.270 nan 0.000 0.459 10 V N 1.304 121.047 119.914 -0.285 0.000 3.049 10 V HA 0.137 4.257 4.120 0.000 0.000 0.309 10 V C -0.241 175.780 176.094 -0.121 0.000 1.148 10 V CA -0.921 61.287 62.300 -0.153 0.000 0.990 10 V CB 2.673 34.410 31.823 -0.142 0.000 1.039 10 V HN 0.819 nan 8.190 nan 0.000 0.430 11 T N 3.193 117.739 114.554 -0.014 0.000 2.866 11 T HA 0.040 4.390 4.350 0.000 0.000 0.293 11 T C 0.267 174.955 174.700 -0.021 0.000 1.005 11 T CA 0.380 62.494 62.100 0.022 0.000 1.162 11 T CB -0.446 68.478 68.868 0.092 0.000 0.968 11 T HN 0.568 nan 8.240 nan 0.000 0.530 12 H N 1.850 120.851 119.070 -0.115 0.000 3.167 12 H HA 0.079 4.635 4.556 -0.000 0.000 0.306 12 H C 1.601 176.865 175.328 -0.107 0.000 0.965 12 H CA 1.402 57.387 56.048 -0.104 0.000 1.408 12 H CB 0.145 29.862 29.762 -0.076 0.000 1.406 12 H HN 1.107 nan 8.280 nan 0.000 0.576 13 G N 3.731 112.490 108.800 -0.068 0.000 2.176 13 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 13 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 13 G C 0.807 175.637 174.900 -0.117 0.000 0.979 13 G CA -0.004 45.053 45.100 -0.073 0.000 0.641 13 G HN 0.548 nan 8.290 nan 0.000 0.530 14 Q N -0.250 119.458 119.800 -0.154 0.000 2.172 14 Q HA 0.292 4.632 4.340 0.000 0.000 0.217 14 Q C 1.738 177.671 176.000 -0.113 0.000 0.832 14 Q CA 0.476 56.170 55.803 -0.182 0.000 1.010 14 Q CB 0.545 29.081 28.738 -0.337 0.000 1.133 14 Q HN 0.633 nan 8.270 nan 0.000 0.489 15 E N 1.379 121.514 120.200 -0.109 0.000 2.049 15 E HA -0.203 4.147 4.350 0.000 0.000 0.198 15 E C 1.578 178.142 176.600 -0.059 0.000 1.007 15 E CA 1.502 57.844 56.400 -0.096 0.000 0.809 15 E CB 0.074 29.706 29.700 -0.113 0.000 0.749 15 E HN 0.403 nan 8.360 nan 0.000 0.450 16 E N -0.181 119.990 120.200 -0.049 0.000 2.072 16 E HA -0.142 4.208 4.350 0.000 0.000 0.191 16 E C 2.152 178.747 176.600 -0.008 0.000 0.985 16 E CA 1.472 57.856 56.400 -0.026 0.000 0.801 16 E CB -0.136 29.551 29.700 -0.022 0.000 0.750 16 E HN 0.192 nan 8.360 nan 0.000 0.452 17 T N 0.411 114.955 114.554 -0.016 0.000 2.684 17 T HA -0.153 4.197 4.350 0.000 0.000 0.267 17 T C 1.972 176.687 174.700 0.025 0.000 1.036 17 T CA 1.804 63.906 62.100 0.003 0.000 1.148 17 T CB -0.336 68.521 68.868 -0.019 0.000 0.863 17 T HN 0.185 nan 8.240 nan 0.000 0.436 18 T N 1.596 116.159 114.554 0.014 0.000 2.904 18 T HA 0.125 4.475 4.350 0.000 0.000 0.267 18 T C 2.376 177.095 174.700 0.031 0.000 1.059 18 T CA 0.883 63.002 62.100 0.032 0.000 1.137 18 T CB -0.424 68.456 68.868 0.021 0.000 0.879 18 T HN 0.402 nan 8.240 nan 0.000 0.467 19 A N 2.056 124.887 122.820 0.019 0.000 1.908 19 A HA -0.150 4.170 4.320 0.000 0.000 0.218 19 A C 2.261 179.890 177.584 0.076 0.000 1.181 19 A CA 1.525 53.580 52.037 0.030 0.000 0.627 19 A CB -0.392 18.610 19.000 0.004 0.000 0.818 19 A HN 0.439 nan 8.150 nan 0.000 0.445 20 K N -0.444 120.005 120.400 0.083 0.000 2.057 20 K HA 0.037 4.357 4.320 0.000 0.000 0.206 20 K C 1.871 178.559 176.600 0.146 0.000 1.050 20 K CA 1.216 57.590 56.287 0.146 0.000 0.935 20 K CB -0.349 32.218 32.500 0.113 0.000 0.715 20 K HN 0.461 nan 8.250 nan 0.000 0.439 21 L N 0.946 122.223 121.223 0.090 0.000 2.083 21 L HA -0.174 4.166 4.340 0.000 0.000 0.209 21 L C 2.359 179.269 176.870 0.066 0.000 1.083 21 L CA 1.082 55.961 54.840 0.066 0.000 0.752 21 L CB -0.535 41.553 42.059 0.049 0.000 0.899 21 L HN 0.175 nan 8.230 nan 0.000 0.433 22 I N -1.153 119.461 120.570 0.073 0.000 2.127 22 I HA -0.373 3.797 4.170 0.000 0.000 0.241 22 I C 2.633 178.835 176.117 0.141 0.000 1.075 22 I CA 1.528 62.871 61.300 0.072 0.000 1.334 22 I CB -0.554 37.482 38.000 0.060 0.000 1.040 22 I HN 0.181 nan 8.210 nan 0.000 0.405 23 Y N 1.372 121.684 120.300 0.020 0.000 2.151 23 Y HA -0.353 4.198 4.550 0.000 0.000 0.284 23 Y C 2.935 178.859 175.900 0.039 0.000 1.166 23 Y CA 1.639 59.758 58.100 0.032 0.000 1.163 23 Y CB -0.770 37.711 38.460 0.034 0.000 0.974 23 Y HN 0.119 nan 8.280 nan 0.000 0.511 24 S N -0.470 115.220 115.700 -0.016 0.000 2.356 24 S HA -0.220 4.250 4.470 0.000 0.000 0.223 24 S C 2.256 176.837 174.600 -0.031 0.000 1.032 24 S CA 1.676 59.810 58.200 -0.110 0.000 1.005 24 S CB -0.446 62.733 63.200 -0.035 0.000 0.867 24 S HN 0.563 nan 8.310 nan 0.000 0.449 25 K N 0.381 120.795 120.400 0.024 0.000 2.026 25 K HA -0.048 4.272 4.320 0.000 0.000 0.208 25 K C 1.990 178.641 176.600 0.085 0.000 1.048 25 K CA 1.516 57.835 56.287 0.053 0.000 0.929 25 K CB -0.385 32.093 32.500 -0.037 0.000 0.713 25 K HN 0.279 nan 8.250 nan 0.000 0.439 26 V N 1.447 121.397 119.914 0.060 0.000 2.324 26 V HA -0.290 3.830 4.120 0.000 0.000 0.250 26 V C 2.374 178.518 176.094 0.084 0.000 1.060 26 V CA 1.998 64.350 62.300 0.086 0.000 1.042 26 V CB -0.464 31.442 31.823 0.137 0.000 0.650 26 V HN 0.359 nan 8.190 nan 0.000 0.450 27 R N 0.016 120.517 120.500 0.002 0.000 2.075 27 R HA -0.094 4.246 4.340 0.000 0.000 0.226 27 R C 2.511 178.815 176.300 0.006 0.000 1.114 27 R CA 1.732 57.808 56.100 -0.039 0.000 0.972 27 R CB -0.769 29.411 30.300 -0.200 0.000 0.869 27 R HN 0.741 nan 8.270 nan 0.000 0.437 28 T N -1.635 112.941 114.554 0.037 0.000 2.788 28 T HA -0.167 4.183 4.350 0.000 0.000 0.268 28 T C 1.325 176.029 174.700 0.006 0.000 1.044 28 T CA 1.170 63.289 62.100 0.031 0.000 1.139 28 T CB -0.284 68.612 68.868 0.047 0.000 0.867 28 T HN 0.194 nan 8.240 nan 0.000 0.454 29 Y N 1.693 121.981 120.300 -0.020 0.000 2.468 29 Y HA 0.403 4.953 4.550 0.000 0.000 0.268 29 Y C 1.298 177.196 175.900 -0.003 0.000 1.177 29 Y CA -1.302 56.791 58.100 -0.011 0.000 1.265 29 Y CB -0.714 37.739 38.460 -0.011 0.000 1.103 29 Y HN 0.342 nan 8.280 nan 0.000 0.522 30 N N 1.090 119.865 118.700 0.125 0.000 2.727 30 N HA -0.222 4.518 4.740 0.000 0.000 0.249 30 N C -0.822 174.747 175.510 0.099 0.000 1.048 30 N CA -0.156 52.948 53.050 0.090 0.000 0.714 30 N CB -0.867 37.655 38.487 0.058 0.000 0.959 30 N HN 0.312 nan 8.380 nan 0.000 0.544 31 L N 1.036 122.322 121.223 0.105 0.000 2.456 31 L HA 0.165 4.505 4.340 0.000 0.000 0.272 31 L C -1.247 175.645 176.870 0.037 0.000 1.189 31 L CA -1.136 53.740 54.840 0.061 0.000 0.846 31 L CB 0.225 42.301 42.059 0.028 0.000 1.111 31 L HN 0.108 nan 8.230 nan 0.000 0.475 32 P HA 0.157 nan 4.420 nan 0.000 0.226 32 P C -0.621 176.538 177.300 -0.235 0.000 1.783 32 P CA -0.081 62.995 63.100 -0.040 0.000 0.980 32 P CB -0.164 31.519 31.700 -0.029 0.000 1.967 33 I N 1.709 122.204 120.570 -0.125 0.000 2.359 33 I HA 0.134 4.304 4.170 0.000 0.000 0.294 33 I C 1.183 177.290 176.117 -0.016 0.000 0.987 33 I CA -1.013 60.195 61.300 -0.154 0.000 1.225 33 I CB 0.996 38.991 38.000 -0.008 0.000 1.366 33 I HN 0.065 nan 8.210 nan 0.000 0.466 34 Y N 4.170 124.526 120.300 0.094 0.000 2.503 34 Y HA 0.525 5.075 4.550 -0.000 0.000 0.278 34 Y C 1.100 177.042 175.900 0.069 0.000 1.111 34 Y CA -0.295 57.853 58.100 0.080 0.000 1.270 34 Y CB -0.030 38.474 38.460 0.073 0.000 1.063 34 Y HN 0.630 nan 8.280 nan 0.000 0.548 35 A N -0.590 122.344 122.820 0.189 0.000 2.549 35 A HA 0.645 4.965 4.320 0.000 0.000 0.291 35 A C -1.794 175.847 177.584 0.095 0.000 1.034 35 A CA -0.680 51.426 52.037 0.114 0.000 0.655 35 A CB 0.299 19.381 19.000 0.137 0.000 1.299 35 A HN 0.020 nan 8.150 nan 0.000 0.427 36 I N 0.428 121.027 120.570 0.047 0.000 2.656 36 I HA 0.591 4.761 4.170 0.000 0.000 0.292 36 I C -1.339 174.809 176.117 0.052 0.000 1.144 36 I CA -0.692 60.643 61.300 0.059 0.000 1.038 36 I CB 2.157 40.166 38.000 0.015 0.000 1.244 36 I HN 0.603 nan 8.210 nan 0.000 0.420 37 L N 5.838 127.126 121.223 0.108 0.000 2.376 37 L HA 0.841 5.181 4.340 0.000 0.000 0.275 37 L C -0.737 176.203 176.870 0.117 0.000 0.987 37 L CA -0.118 54.784 54.840 0.103 0.000 0.828 37 L CB 1.686 43.816 42.059 0.118 0.000 1.249 37 L HN 0.685 nan 8.230 nan 0.000 0.409 38 A N 5.994 128.831 122.820 0.028 0.000 2.802 38 A HA 0.759 5.079 4.320 0.000 0.000 0.344 38 A C -2.563 174.986 177.584 -0.058 0.000 1.215 38 A CA -1.170 50.855 52.037 -0.020 0.000 0.821 38 A CB -0.510 18.469 19.000 -0.035 0.000 1.099 38 A HN 0.571 nan 8.150 nan 0.000 0.479 39 P HA 0.215 nan 4.420 nan 0.000 0.271 39 P C 0.930 178.161 177.300 -0.115 0.000 1.216 39 P CA 0.057 63.052 63.100 -0.175 0.000 0.771 39 P CB 1.176 32.548 31.700 -0.546 0.000 0.864 40 S N 1.921 117.591 115.700 -0.049 0.000 2.447 40 S HA -0.093 4.378 4.470 0.000 0.000 0.233 40 S C 1.305 175.897 174.600 -0.013 0.000 1.006 40 S CA 0.898 59.082 58.200 -0.026 0.000 0.957 40 S CB -0.343 62.856 63.200 -0.001 0.000 0.773 40 S HN 0.467 nan 8.310 nan 0.000 0.507 41 R N 0.760 121.265 120.500 0.009 0.000 2.319 41 R HA 0.147 4.487 4.340 0.000 0.000 0.204 41 R C -0.554 175.768 176.300 0.038 0.000 0.954 41 R CA 0.225 56.358 56.100 0.054 0.000 1.066 41 R CB 0.059 30.453 30.300 0.156 0.000 0.991 41 R HN 0.135 nan 8.270 nan 0.000 0.486 42 V N 2.289 122.178 119.914 -0.042 0.000 2.409 42 V HA 0.220 4.340 4.120 0.000 0.000 0.290 42 V C -0.538 175.503 176.094 -0.088 0.000 1.017 42 V CA -0.893 61.381 62.300 -0.044 0.000 0.841 42 V CB 1.669 33.428 31.823 -0.107 0.000 1.003 42 V HN -0.001 nan 8.190 nan 0.000 0.426 43 K N 2.755 123.090 120.400 -0.108 0.000 2.182 43 K HA 0.702 5.022 4.320 0.000 0.000 0.262 43 K C 0.978 177.297 176.600 -0.468 0.000 0.957 43 K CA 0.032 56.141 56.287 -0.298 0.000 0.842 43 K CB 1.613 33.932 32.500 -0.302 0.000 1.099 43 K HN 0.959 nan 8.250 nan 0.000 0.438 44 G N 1.676 110.112 108.800 -0.607 0.000 2.175 44 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 44 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 44 G C -0.662 173.782 174.900 -0.760 0.000 0.982 44 G CA 0.054 44.746 45.100 -0.680 0.000 0.641 44 G HN 0.484 nan 8.290 nan 0.000 0.527 45 Y N -0.335 119.797 120.300 -0.281 0.000 2.519 45 Y HA 0.632 5.182 4.550 -0.000 0.000 0.336 45 Y C 0.413 176.048 175.900 -0.442 0.000 1.089 45 Y CA -0.793 57.098 58.100 -0.348 0.000 1.025 45 Y CB 1.423 39.630 38.460 -0.423 0.000 1.318 45 Y HN 0.406 nan 8.280 nan 0.000 0.452 46 I N -1.453 118.941 120.570 -0.293 0.000 3.264 46 I HA 0.808 4.978 4.170 0.000 0.000 0.309 46 I C -1.621 174.173 176.117 -0.539 0.000 1.099 46 I CA -1.252 59.840 61.300 -0.347 0.000 0.989 46 I CB 2.541 40.465 38.000 -0.125 0.000 1.250 46 I HN 0.344 nan 8.210 nan 0.000 0.478 47 F N 1.065 121.024 119.950 0.016 0.000 2.563 47 F HA 0.745 5.272 4.527 -0.000 0.000 0.316 47 F C -0.434 175.406 175.800 0.065 0.000 1.076 47 F CA -0.970 57.058 58.000 0.047 0.000 0.921 47 F CB 2.190 41.198 39.000 0.013 0.000 1.209 47 F HN 0.090 nan 8.300 nan 0.000 0.462 48 V N 1.171 121.264 119.914 0.298 0.000 2.588 48 V HA 0.331 4.451 4.120 0.000 0.000 0.304 48 V C -0.675 175.577 176.094 0.263 0.000 1.042 48 V CA -0.956 61.478 62.300 0.223 0.000 0.877 48 V CB 1.846 33.762 31.823 0.155 0.000 0.996 48 V HN 0.778 nan 8.190 nan 0.000 0.425 49 E N 3.056 123.381 120.200 0.208 0.000 2.115 49 E HA 0.706 5.056 4.350 0.000 0.000 0.282 49 E C -0.573 176.093 176.600 0.110 0.000 0.987 49 E CA -0.252 56.283 56.400 0.225 0.000 0.797 49 E CB 1.321 31.179 29.700 0.265 0.000 1.086 49 E HN 0.910 nan 8.360 nan 0.000 0.397 50 A N 5.106 128.000 122.820 0.124 0.000 2.587 50 A HA 0.518 4.838 4.320 0.000 0.000 0.293 50 A C -2.345 175.266 177.584 0.045 0.000 1.087 50 A CA -1.188 50.778 52.037 -0.119 0.000 0.692 50 A CB 1.576 20.547 19.000 -0.048 0.000 1.291 50 A HN 0.540 nan 8.150 nan 0.000 0.407 51 P HA -0.086 nan 4.420 nan 0.000 0.217 51 P C 0.043 177.447 177.300 0.173 0.000 1.150 51 P CA 1.767 64.939 63.100 0.120 0.000 0.832 51 P CB -0.126 31.625 31.700 0.084 0.000 0.787 52 N N -2.665 116.111 118.700 0.126 0.000 2.934 52 N HA 0.172 4.912 4.740 0.000 0.000 0.253 52 N C 0.454 175.823 175.510 -0.234 0.000 1.466 52 N CA -1.002 52.126 53.050 0.130 0.000 0.858 52 N CB 0.643 39.163 38.487 0.054 0.000 1.459 52 N HN -0.356 nan 8.380 nan 0.000 0.532 53 K N -0.550 119.589 120.400 -0.434 0.000 2.097 53 K HA -0.020 4.300 4.320 0.000 0.000 0.205 53 K C 1.574 177.889 176.600 -0.474 0.000 1.050 53 K CA 1.712 57.450 56.287 -0.915 0.000 0.938 53 K CB -0.828 31.364 32.500 -0.514 0.000 0.718 53 K HN 0.693 nan 8.250 nan 0.000 0.442 54 G N 0.508 109.161 108.800 -0.246 0.000 2.422 54 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 54 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 54 G C 1.452 176.256 174.900 -0.160 0.000 1.140 54 G CA 0.581 45.584 45.100 -0.162 0.000 0.775 54 G HN 0.187 nan 8.290 nan 0.000 0.545 55 V N 0.700 120.514 119.914 -0.168 0.000 2.407 55 V HA -0.182 3.938 4.120 0.000 0.000 0.248 55 V C 3.037 179.033 176.094 -0.163 0.000 1.055 55 V CA 1.555 63.770 62.300 -0.143 0.000 1.049 55 V CB -0.214 31.534 31.823 -0.125 0.000 0.662 55 V HN 0.271 nan 8.190 nan 0.000 0.455 56 V N -0.130 119.644 119.914 -0.233 0.000 2.407 56 V HA -0.242 3.878 4.120 0.000 0.000 0.248 56 V C 2.260 178.261 176.094 -0.156 0.000 1.055 56 V CA 2.047 64.228 62.300 -0.198 0.000 1.049 56 V CB -0.721 30.930 31.823 -0.286 0.000 0.662 56 V HN 0.561 nan 8.190 nan 0.000 0.455 57 D N -0.063 120.234 120.400 -0.171 0.000 2.123 57 D HA -0.206 4.434 4.640 0.000 0.000 0.196 57 D C 2.189 178.422 176.300 -0.111 0.000 0.992 57 D CA 1.775 55.699 54.000 -0.127 0.000 0.833 57 D CB -0.001 40.727 40.800 -0.118 0.000 0.954 57 D HN 0.603 nan 8.370 nan 0.000 0.455 58 E N 1.177 121.306 120.200 -0.118 0.000 2.047 58 E HA -0.090 4.260 4.350 0.000 0.000 0.191 58 E C 1.916 178.427 176.600 -0.148 0.000 0.987 58 E CA 1.515 57.841 56.400 -0.124 0.000 0.799 58 E CB -0.287 29.346 29.700 -0.112 0.000 0.752 58 E HN 0.118 nan 8.360 nan 0.000 0.449 59 A N 1.032 123.774 122.820 -0.130 0.000 2.019 59 A HA -0.083 4.237 4.320 0.000 0.000 0.219 59 A C 2.283 179.806 177.584 -0.102 0.000 1.164 59 A CA 1.483 53.449 52.037 -0.118 0.000 0.644 59 A CB -0.923 18.032 19.000 -0.074 0.000 0.805 59 A HN 0.590 nan 8.150 nan 0.000 0.449 60 I N -3.234 117.281 120.570 -0.091 0.000 3.883 60 I HA 0.231 4.401 4.170 0.000 0.000 0.326 60 I C 0.857 176.926 176.117 -0.081 0.000 1.283 60 I CA -0.364 60.892 61.300 -0.072 0.000 1.161 60 I CB -0.076 37.890 38.000 -0.056 0.000 1.012 60 I HN 0.139 nan 8.210 nan 0.000 0.421 61 R N 2.185 122.624 120.500 -0.102 0.000 2.522 61 R HA 0.231 4.571 4.340 0.000 0.000 0.284 61 R C 1.150 177.392 176.300 -0.097 0.000 1.032 61 R CA 1.264 57.306 56.100 -0.097 0.000 1.049 61 R CB 0.213 30.449 30.300 -0.107 0.000 0.956 61 R HN 0.565 nan 8.270 nan 0.000 0.422 62 G N 4.249 113.004 108.800 -0.076 0.000 2.162 62 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 62 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 62 G C -0.028 174.835 174.900 -0.062 0.000 0.976 62 G CA 0.091 45.151 45.100 -0.066 0.000 0.655 62 G HN 0.502 nan 8.290 nan 0.000 0.533 63 I N 1.043 121.575 120.570 -0.062 0.000 2.297 63 I HA 0.403 4.573 4.170 0.000 0.000 0.291 63 I C 0.914 176.992 176.117 -0.064 0.000 1.033 63 I CA -1.347 59.925 61.300 -0.047 0.000 1.253 63 I CB 0.931 38.913 38.000 -0.030 0.000 1.396 63 I HN 0.134 nan 8.210 nan 0.000 0.476 64 R N 5.743 126.187 120.500 -0.094 0.000 2.491 64 R HA 0.161 4.501 4.340 0.000 0.000 0.283 64 R C 0.558 176.752 176.300 -0.176 0.000 1.072 64 R CA 0.819 56.792 56.100 -0.212 0.000 1.048 64 R CB 0.055 30.158 30.300 -0.328 0.000 0.983 64 R HN 0.615 nan 8.270 nan 0.000 0.450 65 H N -0.594 118.455 119.070 -0.035 0.000 4.219 65 H HA -0.154 4.402 4.556 0.000 0.000 0.125 65 H C -0.582 174.712 175.328 -0.056 0.000 0.676 65 H CA 0.882 56.905 56.048 -0.042 0.000 1.235 65 H CB -1.655 28.085 29.762 -0.036 0.000 0.642 65 H HN 0.637 nan 8.280 nan 0.000 0.599 66 A N 2.018 124.851 122.820 0.022 0.000 2.362 66 A HA 0.538 4.858 4.320 0.000 0.000 0.276 66 A C 1.080 178.643 177.584 -0.035 0.000 1.153 66 A CA -0.072 51.955 52.037 -0.015 0.000 0.813 66 A CB 0.448 19.434 19.000 -0.023 0.000 1.081 66 A HN 0.231 nan 8.150 nan 0.000 0.507 67 R N 1.561 122.035 120.500 -0.044 0.000 2.700 67 R HA 0.372 4.712 4.340 0.000 0.000 0.399 67 R C 0.436 176.715 176.300 -0.036 0.000 1.115 67 R CA 0.541 56.615 56.100 -0.045 0.000 1.058 67 R CB 0.114 30.383 30.300 -0.051 0.000 1.389 67 R HN 1.611 nan 8.270 nan 0.000 0.582 68 G N -0.257 108.524 108.800 -0.030 0.000 2.555 68 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 68 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 68 G C -1.226 173.676 174.900 0.003 0.000 1.275 68 G CA -0.885 44.205 45.100 -0.016 0.000 0.871 68 G HN -0.025 nan 8.290 nan 0.000 0.603 69 V N 1.894 121.813 119.914 0.009 0.000 2.483 69 V HA 0.571 4.691 4.120 0.000 0.000 0.295 69 V C 0.821 176.965 176.094 0.082 0.000 1.035 69 V CA -1.173 61.150 62.300 0.038 0.000 0.896 69 V CB 1.610 33.415 31.823 -0.029 0.000 0.986 69 V HN 0.746 nan 8.190 nan 0.000 0.447 70 L N 6.235 127.542 121.223 0.139 0.000 2.426 70 L HA 0.357 4.697 4.340 0.000 0.000 0.271 70 L C -2.070 174.895 176.870 0.159 0.000 1.169 70 L CA -1.077 53.846 54.840 0.139 0.000 0.836 70 L CB 0.976 43.112 42.059 0.129 0.000 1.112 70 L HN 0.480 nan 8.230 nan 0.000 0.465 71 P HA 0.437 nan 4.420 nan 0.000 0.284 71 P C -0.361 177.015 177.300 0.127 0.000 1.253 71 P CA -0.164 63.013 63.100 0.129 0.000 0.800 71 P CB 1.335 33.084 31.700 0.082 0.000 0.961 72 G N 1.048 109.936 108.800 0.147 0.000 3.444 72 G HA2 -0.046 3.914 3.960 0.000 0.000 0.685 72 G HA3 -0.046 3.914 3.960 0.000 0.000 0.685 72 G C -0.868 174.070 174.900 0.063 0.000 1.145 72 G CA -0.797 44.356 45.100 0.087 0.000 0.973 72 G HN 0.757 nan 8.290 nan 0.000 0.525 73 E N 1.371 121.555 120.200 -0.027 0.000 2.313 73 E HA 0.530 4.880 4.350 0.000 0.000 0.272 73 E C 0.110 176.632 176.600 -0.130 0.000 1.038 73 E CA -0.814 55.452 56.400 -0.225 0.000 0.863 73 E CB 1.357 30.876 29.700 -0.302 0.000 1.060 73 E HN 0.434 nan 8.360 nan 0.000 0.402 74 V N 5.823 125.653 119.914 -0.140 0.000 2.406 74 V HA 0.226 4.346 4.120 0.000 0.000 0.272 74 V C -2.113 173.938 176.094 -0.072 0.000 1.043 74 V CA -1.771 60.498 62.300 -0.052 0.000 0.915 74 V CB 0.827 32.668 31.823 0.030 0.000 0.988 74 V HN 0.751 nan 8.190 nan 0.000 0.466 75 P HA 0.006 nan 4.420 nan 0.000 0.262 75 P C 0.617 177.899 177.300 -0.029 0.000 1.182 75 P CA 0.111 63.195 63.100 -0.028 0.000 0.761 75 P CB 0.307 31.988 31.700 -0.032 0.000 0.795 76 F N 4.470 124.358 119.950 -0.104 0.000 2.147 76 F HA -0.273 4.254 4.527 0.000 0.000 0.301 76 F C 1.959 177.677 175.800 -0.138 0.000 1.084 76 F CA 1.796 59.729 58.000 -0.112 0.000 1.268 76 F CB -0.130 38.817 39.000 -0.088 0.000 1.009 76 F HN 0.268 nan 8.300 nan 0.000 0.486 77 K N 0.042 120.424 120.400 -0.030 0.000 2.160 77 K HA -0.228 4.092 4.320 0.000 0.000 0.206 77 K C 1.716 178.155 176.600 -0.269 0.000 1.047 77 K CA 1.844 58.048 56.287 -0.138 0.000 0.930 77 K CB -0.255 32.204 32.500 -0.068 0.000 0.720 77 K HN 0.458 nan 8.250 nan 0.000 0.450 78 E N 0.212 120.267 120.200 -0.241 0.000 2.482 78 E HA -0.087 4.263 4.350 0.000 0.000 0.196 78 E C 1.541 177.915 176.600 -0.376 0.000 1.047 78 E CA 0.533 56.784 56.400 -0.247 0.000 0.869 78 E CB 0.080 29.696 29.700 -0.140 0.000 0.836 78 E HN 0.496 nan 8.360 nan 0.000 0.520 79 I N -3.341 116.913 120.570 -0.527 0.000 4.139 79 I HA 0.193 4.363 4.170 0.000 0.000 0.335 79 I C 1.632 177.414 176.117 -0.558 0.000 1.327 79 I CA -0.047 60.934 61.300 -0.531 0.000 1.112 79 I CB 0.340 37.953 38.000 -0.646 0.000 1.058 79 I HN -0.177 nan 8.210 nan 0.000 0.396 80 E N 1.119 120.924 120.200 -0.657 0.000 2.085 80 E HA -0.207 4.143 4.350 0.000 0.000 0.194 80 E C 1.418 177.761 176.600 -0.427 0.000 0.994 80 E CA 1.341 57.416 56.400 -0.543 0.000 0.801 80 E CB -0.090 29.313 29.700 -0.494 0.000 0.743 80 E HN 0.588 nan 8.360 nan 0.000 0.453 81 H N -1.351 117.480 119.070 -0.399 0.000 2.567 81 H HA -0.068 4.488 4.556 0.000 0.000 0.276 81 H C 0.616 175.723 175.328 -0.369 0.000 1.016 81 H CA 0.646 56.461 56.048 -0.388 0.000 1.186 81 H CB 0.045 29.527 29.762 -0.467 0.000 1.351 81 H HN 0.186 nan 8.280 nan 0.000 0.605 82 F N -0.698 119.202 119.950 -0.082 0.000 2.695 82 F HA 0.180 4.707 4.527 -0.000 0.000 0.303 82 F C 1.582 177.341 175.800 -0.068 0.000 1.091 82 F CA 0.137 58.092 58.000 -0.075 0.000 1.300 82 F CB 0.388 39.309 39.000 -0.133 0.000 1.071 82 F HN 0.026 nan 8.300 nan 0.000 0.578 83 L N -0.455 120.803 121.223 0.057 0.000 2.858 83 L HA 0.209 4.549 4.340 0.000 0.000 0.251 83 L C 0.100 176.988 176.870 0.029 0.000 1.149 83 L CA 0.070 54.929 54.840 0.031 0.000 0.955 83 L CB 0.108 42.161 42.059 -0.010 0.000 1.289 83 L HN -0.051 nan 8.230 nan 0.000 0.542 84 E N 1.443 121.662 120.200 0.031 0.000 2.166 84 E HA 0.017 4.367 4.350 0.000 0.000 0.279 84 E C 0.007 176.626 176.600 0.032 0.000 1.095 84 E CA -0.047 56.371 56.400 0.030 0.000 0.888 84 E CB 0.879 30.599 29.700 0.034 0.000 1.041 84 E HN 0.294 nan 8.360 nan 0.000 0.414 85 E N 2.172 122.388 120.200 0.027 0.000 2.318 85 E HA -0.031 4.319 4.350 0.000 0.000 0.193 85 E C -0.125 176.487 176.600 0.021 0.000 0.998 85 E CA 0.433 56.848 56.400 0.025 0.000 0.859 85 E CB 0.296 30.009 29.700 0.023 0.000 0.812 85 E HN 0.214 nan 8.360 nan 0.000 0.492 86 K N 2.046 122.457 120.400 0.018 0.000 2.276 86 K HA 0.156 4.476 4.320 0.000 0.000 0.283 86 K C -2.477 174.132 176.600 0.015 0.000 1.044 86 K CA -1.679 54.617 56.287 0.015 0.000 0.944 86 K CB 0.867 33.374 32.500 0.013 0.000 1.012 86 K HN -0.154 nan 8.250 nan 0.000 0.472 87 P HA -0.026 nan 4.420 nan 0.000 0.266 87 P C -0.167 177.141 177.300 0.012 0.000 1.195 87 P CA -0.004 63.105 63.100 0.014 0.000 0.768 87 P CB 1.018 32.726 31.700 0.014 0.000 0.838 88 A N 2.912 125.739 122.820 0.012 0.000 2.070 88 A HA -0.129 4.191 4.320 0.000 0.000 0.220 88 A C 1.729 179.321 177.584 0.012 0.000 1.159 88 A CA 1.709 53.751 52.037 0.009 0.000 0.656 88 A CB -1.371 17.632 19.000 0.005 0.000 0.800 88 A HN 0.529 nan 8.150 nan 0.000 0.453 89 V N -2.777 117.146 119.914 0.014 0.000 3.305 89 V HA 0.044 4.164 4.120 0.000 0.000 0.269 89 V C 1.137 177.234 176.094 0.005 0.000 1.157 89 V CA 0.727 63.033 62.300 0.011 0.000 1.157 89 V CB -1.400 30.429 31.823 0.010 0.000 0.772 89 V HN 0.325 nan 8.190 nan 0.000 0.498 90 S N 1.148 116.852 115.700 0.006 0.000 2.575 90 S HA 0.386 4.856 4.470 0.000 0.000 0.295 90 S C 1.487 176.088 174.600 0.002 0.000 1.267 90 S CA 1.071 59.274 58.200 0.004 0.000 1.074 90 S CB -0.229 62.974 63.200 0.005 0.000 0.829 90 S HN 1.816 nan 8.310 nan 0.000 0.497 91 G N 3.482 112.282 108.800 -0.000 0.000 2.195 91 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 91 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 91 G C 0.038 174.935 174.900 -0.005 0.000 0.984 91 G CA 0.117 45.216 45.100 -0.002 0.000 0.633 91 G HN 0.679 nan 8.290 nan 0.000 0.525 92 L N 0.788 122.007 121.223 -0.006 0.000 2.371 92 L HA 0.656 4.996 4.340 0.000 0.000 0.272 92 L C 0.550 177.411 176.870 -0.014 0.000 1.124 92 L CA -0.247 54.586 54.840 -0.011 0.000 0.816 92 L CB 0.984 43.035 42.059 -0.013 0.000 1.129 92 L HN 0.237 nan 8.230 nan 0.000 0.448 93 E N 2.665 122.855 120.200 -0.018 0.000 2.369 93 E HA 0.393 4.743 4.350 0.000 0.000 0.270 93 E C -2.527 174.057 176.600 -0.026 0.000 0.909 93 E CA -2.171 54.217 56.400 -0.019 0.000 0.775 93 E CB 1.927 31.618 29.700 -0.015 0.000 1.270 93 E HN 0.303 nan 8.360 nan 0.000 0.445 94 P HA -0.031 nan 4.420 nan 0.000 0.262 94 P C 0.482 177.764 177.300 -0.029 0.000 1.182 94 P CA 1.355 64.437 63.100 -0.031 0.000 0.761 94 P CB 0.355 32.039 31.700 -0.027 0.000 0.795 95 G N 2.198 110.977 108.800 -0.035 0.000 2.225 95 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 95 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 95 G C 0.081 174.963 174.900 -0.030 0.000 0.988 95 G CA -0.262 44.820 45.100 -0.031 0.000 0.625 95 G HN 0.482 nan 8.290 nan 0.000 0.527 96 D N 0.162 120.543 120.400 -0.031 0.000 2.399 96 D HA 0.422 5.062 4.640 0.000 0.000 0.241 96 D C 0.450 176.729 176.300 -0.034 0.000 1.133 96 D CA -0.121 53.862 54.000 -0.027 0.000 0.890 96 D CB 1.323 42.109 40.800 -0.024 0.000 1.201 96 D HN 0.271 nan 8.370 nan 0.000 0.432 97 L N 3.269 124.478 121.223 -0.024 0.000 2.275 97 L HA 0.379 4.719 4.340 0.000 0.000 0.288 97 L C -0.564 176.296 176.870 -0.017 0.000 1.046 97 L CA -0.494 54.333 54.840 -0.023 0.000 0.805 97 L CB 1.086 43.139 42.059 -0.010 0.000 1.193 97 L HN 0.216 nan 8.230 nan 0.000 0.426 98 V N 1.660 121.560 119.914 -0.024 0.000 3.074 98 V HA 0.703 4.823 4.120 0.000 0.000 0.314 98 V C -0.655 175.450 176.094 0.017 0.000 1.117 98 V CA -0.836 61.459 62.300 -0.007 0.000 1.014 98 V CB 1.818 33.629 31.823 -0.020 0.000 1.057 98 V HN 0.856 nan 8.190 nan 0.000 0.438 99 E N 1.057 121.282 120.200 0.041 0.000 2.195 99 E HA 0.634 4.984 4.350 0.000 0.000 0.271 99 E C -1.307 175.357 176.600 0.106 0.000 0.923 99 E CA -0.858 55.589 56.400 0.078 0.000 0.790 99 E CB 2.233 31.975 29.700 0.070 0.000 1.155 99 E HN 0.734 nan 8.360 nan 0.000 0.402 100 V N 6.041 126.056 119.914 0.168 0.000 2.488 100 V HA 0.083 4.203 4.120 0.000 0.000 0.277 100 V C 0.965 177.171 176.094 0.186 0.000 1.046 100 V CA 0.188 62.615 62.300 0.213 0.000 0.986 100 V CB 0.799 32.817 31.823 0.325 0.000 0.989 100 V HN 0.668 nan 8.190 nan 0.000 0.475 101 I N 1.827 122.508 120.570 0.185 0.000 4.025 101 I HA 0.793 4.963 4.170 0.000 0.000 0.336 101 I C 0.466 176.664 176.117 0.134 0.000 1.390 101 I CA 0.029 61.406 61.300 0.129 0.000 1.099 101 I CB 0.354 38.402 38.000 0.079 0.000 1.049 101 I HN 0.528 nan 8.210 nan 0.000 0.394 102 A N 0.386 123.340 122.820 0.222 0.000 2.597 102 A HA 0.753 5.073 4.320 0.000 0.000 0.292 102 A C 0.032 177.830 177.584 0.358 0.000 1.057 102 A CA -0.143 52.028 52.037 0.224 0.000 0.674 102 A CB 0.343 19.419 19.000 0.127 0.000 1.278 102 A HN 1.080 nan 8.150 nan 0.000 0.416 103 G N 0.458 109.412 108.800 0.256 0.000 2.681 103 G HA2 -0.001 3.959 3.960 0.000 0.000 0.220 103 G HA3 -0.001 3.959 3.960 0.000 0.000 0.220 103 G C -1.627 173.273 174.900 -0.001 0.000 1.353 103 G CA 0.119 45.335 45.100 0.194 0.000 0.872 103 G HN 0.884 nan 8.290 nan 0.000 0.557 104 P HA 0.110 nan 4.420 nan 0.000 0.222 104 P C 1.221 178.204 177.300 -0.528 0.000 1.147 104 P CA 1.302 64.141 63.100 -0.435 0.000 0.790 104 P CB -0.080 31.185 31.700 -0.724 0.000 0.780 105 F N -0.798 119.123 119.950 -0.047 0.000 2.641 105 F HA 0.219 4.743 4.527 -0.004 0.000 0.302 105 F C 1.153 176.954 175.800 0.001 0.000 1.098 105 F CA -0.811 57.143 58.000 -0.078 0.000 1.318 105 F CB -0.520 38.464 39.000 -0.028 0.000 1.035 105 F HN -0.263 nan 8.300 nan 0.000 0.551 106 K N 0.780 121.262 120.400 0.137 0.000 2.543 106 K HA 0.140 4.460 4.320 0.000 0.000 0.279 106 K C 1.407 178.064 176.600 0.095 0.000 1.001 106 K CA 1.290 57.651 56.287 0.123 0.000 1.088 106 K CB -0.002 32.542 32.500 0.073 0.000 0.863 106 K HN 0.507 nan 8.250 nan 0.000 0.488 107 G N 2.542 111.404 108.800 0.103 0.000 2.225 107 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 107 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 107 G C -0.186 174.770 174.900 0.094 0.000 0.988 107 G CA 0.295 45.442 45.100 0.078 0.000 0.625 107 G HN 0.651 nan 8.290 nan 0.000 0.527 108 Q N 0.899 120.782 119.800 0.137 0.000 2.261 108 Q HA 0.491 4.831 4.340 0.000 0.000 0.252 108 Q C -0.050 176.106 176.000 0.261 0.000 0.915 108 Q CA -0.410 55.497 55.803 0.174 0.000 0.915 108 Q CB 0.950 29.743 28.738 0.093 0.000 1.204 108 Q HN 0.171 nan 8.270 nan 0.000 0.421 109 K N 1.149 121.679 120.400 0.216 0.000 2.118 109 K HA 0.748 5.068 4.320 0.000 0.000 0.267 109 K C -0.777 175.927 176.600 0.174 0.000 0.991 109 K CA -0.458 55.922 56.287 0.155 0.000 0.916 109 K CB 1.648 34.202 32.500 0.090 0.000 1.041 109 K HN 0.669 nan 8.250 nan 0.000 0.455 110 A N 1.714 124.540 122.820 0.011 0.000 2.572 110 A HA 0.488 4.808 4.320 0.000 0.000 0.295 110 A C -1.088 176.411 177.584 -0.143 0.000 1.072 110 A CA -0.907 51.029 52.037 -0.169 0.000 0.691 110 A CB 1.483 20.112 19.000 -0.617 0.000 1.291 110 A HN 0.706 nan 8.150 nan 0.000 0.404 111 K N 1.130 121.439 120.400 -0.151 0.000 2.123 111 K HA 0.674 4.994 4.320 0.000 0.000 0.259 111 K C -0.955 175.561 176.600 -0.140 0.000 0.960 111 K CA -0.523 55.698 56.287 -0.111 0.000 0.872 111 K CB 1.637 34.095 32.500 -0.071 0.000 1.079 111 K HN 0.340 nan 8.250 nan 0.000 0.440 112 V N 3.606 123.457 119.914 -0.105 0.000 2.572 112 V HA -0.036 4.084 4.120 0.000 0.000 0.291 112 V C 1.268 177.310 176.094 -0.087 0.000 1.039 112 V CA -0.263 61.976 62.300 -0.101 0.000 1.055 112 V CB 1.142 32.924 31.823 -0.070 0.000 0.969 112 V HN 0.744 nan 8.190 nan 0.000 0.482 113 V N 3.581 123.439 119.914 -0.094 0.000 2.492 113 V HA 0.199 4.319 4.120 0.000 0.000 0.241 113 V C 0.657 176.718 176.094 -0.055 0.000 1.041 113 V CA 1.090 63.346 62.300 -0.073 0.000 1.057 113 V CB -0.052 31.722 31.823 -0.081 0.000 0.711 113 V HN 0.889 nan 8.190 nan 0.000 0.468 114 K N 0.093 120.459 120.400 -0.057 0.000 2.598 114 K HA 0.425 4.745 4.320 0.000 0.000 0.271 114 K C -1.730 174.848 176.600 -0.037 0.000 0.947 114 K CA -0.632 55.630 56.287 -0.040 0.000 0.854 114 K CB 2.441 34.920 32.500 -0.035 0.000 1.401 114 K HN 0.269 nan 8.250 nan 0.000 0.415 115 I N -0.755 119.799 120.570 -0.026 0.000 2.707 115 I HA 0.580 4.750 4.170 0.000 0.000 0.309 115 I C -0.759 175.351 176.117 -0.011 0.000 1.001 115 I CA -0.411 60.878 61.300 -0.018 0.000 1.129 115 I CB 1.862 39.855 38.000 -0.013 0.000 1.308 115 I HN 0.424 nan 8.210 nan 0.000 0.466 116 D N 3.657 124.054 120.400 -0.005 0.000 2.408 116 D HA 0.138 4.778 4.640 0.000 0.000 0.261 116 D C 0.848 177.152 176.300 0.006 0.000 1.190 116 D CA -0.430 53.570 54.000 0.001 0.000 0.910 116 D CB 0.955 41.756 40.800 0.002 0.000 1.097 116 D HN 0.743 nan 8.370 nan 0.000 0.522 117 E N 0.929 121.132 120.200 0.005 0.000 2.160 117 E HA -0.183 4.167 4.350 0.000 0.000 0.195 117 E C 1.334 177.941 176.600 0.012 0.000 0.991 117 E CA 0.621 57.026 56.400 0.009 0.000 0.810 117 E CB -0.115 29.589 29.700 0.007 0.000 0.742 117 E HN 0.208 nan 8.360 nan 0.000 0.466 118 S N 0.956 116.662 115.700 0.010 0.000 2.392 118 S HA -0.173 4.297 4.470 0.000 0.000 0.232 118 S C 1.782 176.392 174.600 0.016 0.000 1.041 118 S CA 1.947 60.154 58.200 0.012 0.000 1.026 118 S CB -0.097 63.109 63.200 0.010 0.000 0.845 118 S HN 0.180 nan 8.310 nan 0.000 0.465 119 K N 0.051 120.462 120.400 0.018 0.000 2.374 119 K HA 0.132 4.452 4.320 0.000 0.000 0.202 119 K C -0.381 176.236 176.600 0.029 0.000 1.040 119 K CA 0.165 56.465 56.287 0.023 0.000 1.085 119 K CB 0.558 33.072 32.500 0.023 0.000 0.873 119 K HN -0.000 nan 8.250 nan 0.000 0.539 120 D N 1.625 122.040 120.400 0.025 0.000 2.699 120 D HA -0.174 4.466 4.640 0.000 0.000 0.239 120 D C -1.256 175.068 176.300 0.041 0.000 1.136 120 D CA 1.023 55.041 54.000 0.030 0.000 0.668 120 D CB -0.774 40.045 40.800 0.031 0.000 1.060 120 D HN 0.457 nan 8.370 nan 0.000 0.429 121 E N -1.100 119.119 120.200 0.031 0.000 2.336 121 E HA 0.680 5.030 4.350 0.000 0.000 0.267 121 E C -0.828 175.779 176.600 0.011 0.000 0.906 121 E CA -1.166 55.255 56.400 0.033 0.000 0.781 121 E CB 2.902 32.619 29.700 0.029 0.000 1.261 121 E HN -0.003 nan 8.360 nan 0.000 0.436 122 V N 1.709 121.623 119.914 -0.000 0.000 2.789 122 V HA 0.402 4.522 4.120 0.000 0.000 0.311 122 V C -1.300 174.755 176.094 -0.066 0.000 1.073 122 V CA -0.618 61.664 62.300 -0.030 0.000 0.921 122 V CB 1.967 33.773 31.823 -0.028 0.000 1.009 122 V HN 0.436 nan 8.190 nan 0.000 0.426 123 V N 7.166 127.032 119.914 -0.080 0.000 2.370 123 V HA 0.642 4.762 4.120 0.000 0.000 0.279 123 V C 0.068 176.064 176.094 -0.162 0.000 1.029 123 V CA -0.056 62.177 62.300 -0.111 0.000 0.870 123 V CB 1.358 33.133 31.823 -0.081 0.000 0.984 123 V HN 0.943 nan 8.190 nan 0.000 0.451 124 V N 2.996 122.757 119.914 -0.255 0.000 3.074 124 V HA 0.740 4.860 4.120 0.000 0.000 0.314 124 V C -0.901 174.940 176.094 -0.421 0.000 1.117 124 V CA -0.716 61.366 62.300 -0.363 0.000 1.014 124 V CB 2.286 33.802 31.823 -0.512 0.000 1.057 124 V HN 0.826 nan 8.190 nan 0.000 0.438 125 Q N 1.469 121.031 119.800 -0.396 0.000 2.290 125 Q HA 0.544 4.884 4.340 0.000 0.000 0.269 125 Q C -1.675 174.159 176.000 -0.276 0.000 1.016 125 Q CA -0.435 55.199 55.803 -0.281 0.000 0.754 125 Q CB 2.261 30.920 28.738 -0.131 0.000 1.247 125 Q HN 0.765 nan 8.270 nan 0.000 0.451 126 F N 3.143 123.037 119.950 -0.094 0.000 2.538 126 F HA 0.013 4.541 4.527 0.002 0.000 0.371 126 F C 1.810 177.588 175.800 -0.037 0.000 1.087 126 F CA -0.047 57.910 58.000 -0.071 0.000 1.250 126 F CB 0.354 39.308 39.000 -0.077 0.000 1.110 126 F HN 0.612 nan 8.300 nan 0.000 0.570 127 I N -1.277 119.377 120.570 0.140 0.000 2.394 127 I HA -0.146 4.024 4.170 0.000 0.000 0.251 127 I C 0.936 177.100 176.117 0.079 0.000 1.136 127 I CA 1.410 62.755 61.300 0.076 0.000 1.425 127 I CB -0.255 37.774 38.000 0.048 0.000 1.079 127 I HN 0.359 nan 8.210 nan 0.000 0.425 128 D N 2.261 122.721 120.400 0.101 0.000 2.319 128 D HA 0.308 4.948 4.640 0.000 0.000 0.230 128 D C 0.710 177.045 176.300 0.058 0.000 1.094 128 D CA 0.290 54.328 54.000 0.064 0.000 0.856 128 D CB 0.282 41.110 40.800 0.048 0.000 0.915 128 D HN 0.502 nan 8.370 nan 0.000 0.517 129 A N 0.072 122.941 122.820 0.081 0.000 2.327 129 A HA 0.336 4.656 4.320 0.000 0.000 0.283 129 A C 1.306 178.916 177.584 0.043 0.000 1.127 129 A CA -0.452 51.624 52.037 0.065 0.000 0.810 129 A CB 0.481 19.542 19.000 0.101 0.000 1.066 129 A HN 0.079 nan 8.150 nan 0.000 0.492 130 I N 1.712 122.301 120.570 0.031 0.000 2.233 130 I HA -0.100 4.070 4.170 0.000 0.000 0.243 130 I C 0.270 176.401 176.117 0.023 0.000 1.093 130 I CA 1.182 62.495 61.300 0.022 0.000 1.380 130 I CB 0.010 38.020 38.000 0.016 0.000 1.067 130 I HN 0.366 nan 8.210 nan 0.000 0.413 131 V N 3.070 123.000 119.914 0.026 0.000 2.347 131 V HA 0.235 4.355 4.120 0.000 0.000 0.280 131 V C -2.092 174.022 176.094 0.033 0.000 1.021 131 V CA -1.278 61.036 62.300 0.024 0.000 0.847 131 V CB 0.858 32.694 31.823 0.021 0.000 0.990 131 V HN 0.159 nan 8.190 nan 0.000 0.444 132 P HA 0.259 nan 4.420 nan 0.000 0.231 132 P C -0.338 176.970 177.300 0.014 0.000 1.811 132 P CA -0.260 62.855 63.100 0.024 0.000 1.051 132 P CB 0.092 31.796 31.700 0.007 0.000 1.951 133 I N 4.774 125.361 120.570 0.030 0.000 2.496 133 I HA 0.144 4.314 4.170 0.000 0.000 0.285 133 I C -1.590 174.521 176.117 -0.010 0.000 1.080 133 I CA -2.831 58.478 61.300 0.016 0.000 1.404 133 I CB 0.243 38.264 38.000 0.034 0.000 1.403 133 I HN 0.132 nan 8.210 nan 0.000 0.539 134 P HA 0.180 nan 4.420 nan 0.000 0.276 134 P C -0.726 176.529 177.300 -0.076 0.000 1.235 134 P CA -0.103 62.953 63.100 -0.073 0.000 0.772 134 P CB 1.201 32.865 31.700 -0.060 0.000 0.871 135 V N 3.585 123.414 119.914 -0.142 0.000 2.495 135 V HA 0.363 4.483 4.120 0.000 0.000 0.298 135 V C 0.734 176.735 176.094 -0.154 0.000 1.031 135 V CA -0.460 61.758 62.300 -0.137 0.000 0.871 135 V CB 1.785 33.501 31.823 -0.179 0.000 0.988 135 V HN 0.712 nan 8.190 nan 0.000 0.432 136 T N 4.979 119.481 114.554 -0.086 0.000 2.749 136 T HA 0.756 5.106 4.350 0.000 0.000 0.287 136 T C -0.520 174.147 174.700 -0.055 0.000 0.970 136 T CA -0.419 61.641 62.100 -0.067 0.000 0.980 136 T CB 0.440 69.290 68.868 -0.030 0.000 0.924 136 T HN 0.623 nan 8.240 nan 0.000 0.456 137 I N -0.205 120.329 120.570 -0.060 0.000 2.892 137 I HA 0.645 4.815 4.170 0.000 0.000 0.306 137 I C -0.336 175.829 176.117 0.081 0.000 1.078 137 I CA -1.717 59.558 61.300 -0.041 0.000 1.032 137 I CB 2.001 39.924 38.000 -0.128 0.000 1.229 137 I HN 0.416 nan 8.210 nan 0.000 0.435 138 K N 2.070 122.609 120.400 0.232 0.000 2.436 138 K HA 0.172 4.492 4.320 0.000 0.000 0.275 138 K C 1.318 178.084 176.600 0.276 0.000 0.999 138 K CA 0.645 57.106 56.287 0.290 0.000 0.980 138 K CB 0.875 33.575 32.500 0.333 0.000 0.919 138 K HN 0.885 nan 8.250 nan 0.000 0.484 139 G N 2.498 111.379 108.800 0.135 0.000 2.469 139 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 139 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 139 G C 0.738 175.681 174.900 0.072 0.000 1.136 139 G CA 0.839 45.990 45.100 0.085 0.000 0.759 139 G HN 0.661 nan 8.290 nan 0.000 0.562 140 D N -0.554 119.862 120.400 0.025 0.000 2.310 140 D HA -0.041 4.599 4.640 0.000 0.000 0.212 140 D C 1.592 177.855 176.300 -0.062 0.000 0.965 140 D CA 0.437 54.401 54.000 -0.060 0.000 0.879 140 D CB -0.179 40.528 40.800 -0.156 0.000 0.921 140 D HN 0.503 nan 8.370 nan 0.000 0.510 141 Y N 0.297 120.618 120.300 0.034 0.000 2.561 141 Y HA -0.018 4.533 4.550 0.002 0.000 0.291 141 Y C 1.177 177.108 175.900 0.051 0.000 1.141 141 Y CA -0.073 58.059 58.100 0.053 0.000 1.303 141 Y CB 0.373 38.883 38.460 0.083 0.000 1.015 141 Y HN -0.176 nan 8.280 nan 0.000 0.547 142 V N -0.822 119.194 119.914 0.170 0.000 2.919 142 V HA 0.689 4.809 4.120 0.000 0.000 0.316 142 V C -0.470 175.660 176.094 0.060 0.000 1.077 142 V CA -1.299 61.066 62.300 0.107 0.000 0.977 142 V CB 2.065 33.929 31.823 0.069 0.000 1.039 142 V HN 0.149 nan 8.190 nan 0.000 0.441 143 R N 2.620 123.149 120.500 0.048 0.000 2.795 143 R HA 0.748 5.088 4.340 0.000 0.000 0.275 143 R C -1.385 174.927 176.300 0.020 0.000 0.981 143 R CA -0.945 55.171 56.100 0.028 0.000 0.917 143 R CB 1.911 32.226 30.300 0.024 0.000 1.202 143 R HN 0.721 nan 8.270 nan 0.000 0.469 144 L N 2.996 124.226 121.223 0.011 0.000 2.410 144 L HA 0.188 4.528 4.340 0.000 0.000 0.273 144 L C 0.387 177.262 176.870 0.008 0.000 1.152 144 L CA 0.345 55.188 54.840 0.006 0.000 0.855 144 L CB 0.499 42.559 42.059 0.002 0.000 1.129 144 L HN 0.857 nan 8.230 nan 0.000 0.463 145 I N 1.632 122.206 120.570 0.007 0.000 2.899 145 I HA 0.126 4.296 4.170 0.000 0.000 0.257 145 I C 0.308 176.427 176.117 0.004 0.000 1.115 145 I CA 0.474 61.779 61.300 0.008 0.000 1.451 145 I CB 0.375 38.383 38.000 0.012 0.000 1.251 145 I HN 0.688 nan 8.210 nan 0.000 0.456 146 S N 1.137 116.837 115.700 0.000 0.000 2.649 146 S HA 0.295 4.765 4.470 0.000 0.000 0.274 146 S C -0.662 173.935 174.600 -0.005 0.000 1.176 146 S CA -0.862 57.337 58.200 -0.002 0.000 0.988 146 S CB 1.133 64.333 63.200 -0.000 0.000 1.071 146 S HN -0.065 nan 8.310 nan 0.000 0.478 147 K N 2.940 123.337 120.400 -0.005 0.000 2.336 147 K HA 0.157 4.477 4.320 0.000 0.000 0.262 147 K C 0.468 177.063 176.600 -0.008 0.000 0.992 147 K CA -0.277 56.006 56.287 -0.007 0.000 0.927 147 K CB 0.357 32.854 32.500 -0.005 0.000 0.956 147 K HN 0.728 nan 8.250 nan 0.000 0.495 148 L N 0.000 121.217 121.223 -0.010 0.000 2.949 148 L HA 0.000 4.340 4.340 0.000 0.000 0.249 148 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 148 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502