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 1lve_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSTPYSFGQ DATA SEQUENCE GTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 I N 1.111 121.686 120.570 0.008 0.000 2.396 2 I HA 0.232 4.404 4.170 0.003 0.000 0.289 2 I C 0.107 176.229 176.117 0.007 0.000 1.056 2 I CA -0.439 60.863 61.300 0.004 0.000 1.365 2 I CB 0.839 38.841 38.000 0.004 0.000 1.407 2 I HN 0.003 nan 8.210 nan 0.000 0.509 3 V N 6.799 126.719 119.914 0.010 0.000 2.680 3 V HA 0.528 4.650 4.120 0.003 0.000 0.309 3 V C 0.073 176.184 176.094 0.029 0.000 1.052 3 V CA -0.795 61.517 62.300 0.021 0.000 0.908 3 V CB 1.963 33.800 31.823 0.023 0.000 1.001 3 V HN 0.585 nan 8.190 nan 0.000 0.431 4 M N 2.377 122.000 119.600 0.039 0.000 2.456 4 M HA 0.571 5.052 4.480 0.003 0.000 0.324 4 M C -0.592 175.753 176.300 0.076 0.000 1.124 4 M CA -0.324 55.006 55.300 0.051 0.000 0.959 4 M CB 1.599 34.216 32.600 0.028 0.000 1.692 4 M HN 0.563 nan 8.290 nan 0.000 0.444 5 T N 2.591 117.195 114.554 0.082 0.000 2.809 5 T HA 0.502 4.854 4.350 0.003 0.000 0.284 5 T C -0.268 174.501 174.700 0.116 0.000 0.992 5 T CA -0.571 61.584 62.100 0.092 0.000 0.957 5 T CB 1.918 70.829 68.868 0.073 0.000 0.942 5 T HN 0.535 nan 8.240 nan 0.000 0.439 6 Q N 1.247 121.128 119.800 0.136 0.000 2.248 6 Q HA 0.764 5.106 4.340 0.003 0.000 0.263 6 Q C -0.605 175.477 176.000 0.136 0.000 1.007 6 Q CA -0.803 55.102 55.803 0.170 0.000 0.877 6 Q CB 2.007 30.870 28.738 0.210 0.000 1.315 6 Q HN 0.593 nan 8.270 nan 0.000 0.454 7 S N 1.065 116.851 115.700 0.143 0.000 2.546 7 S HA 0.606 5.078 4.470 0.003 0.000 0.272 7 S C -2.672 171.983 174.600 0.092 0.000 1.140 7 S CA -1.358 56.901 58.200 0.100 0.000 0.920 7 S CB 1.343 64.592 63.200 0.082 0.000 1.083 7 S HN 0.381 nan 8.310 nan 0.000 0.476 8 P HA 0.503 nan 4.420 nan 0.000 0.306 8 P C -0.110 177.231 177.300 0.068 0.000 1.309 8 P CA -0.155 62.978 63.100 0.056 0.000 0.759 8 P CB 0.774 32.495 31.700 0.036 0.000 1.314 9 D N -1.686 118.749 120.400 0.058 0.000 2.162 9 D HA 0.046 4.688 4.640 0.003 0.000 0.205 9 D C 0.475 176.807 176.300 0.052 0.000 0.964 9 D CA 1.296 55.332 54.000 0.060 0.000 0.847 9 D CB 0.123 40.954 40.800 0.052 0.000 0.988 9 D HN 0.192 nan 8.370 nan 0.000 0.480 10 S N -0.505 115.220 115.700 0.042 0.000 2.541 10 S HA 0.640 5.112 4.470 0.003 0.000 0.280 10 S C -1.765 172.851 174.600 0.027 0.000 1.112 10 S CA -0.779 57.442 58.200 0.036 0.000 0.925 10 S CB 0.792 64.010 63.200 0.030 0.000 1.067 10 S HN 0.077 nan 8.310 nan 0.000 0.479 11 L N 3.480 124.717 121.223 0.023 0.000 2.516 11 L HA 0.713 5.055 4.340 0.003 0.000 0.267 11 L C -0.988 175.885 176.870 0.004 0.000 0.957 11 L CA -0.457 54.387 54.840 0.007 0.000 0.860 11 L CB 1.601 43.655 42.059 -0.008 0.000 1.265 11 L HN 0.863 nan 8.230 nan 0.000 0.403 12 A N 4.677 127.497 122.820 0.001 0.000 2.271 12 A HA 0.744 5.066 4.320 0.003 0.000 0.317 12 A C -1.250 176.327 177.584 -0.011 0.000 1.245 12 A CA -0.383 51.654 52.037 -0.000 0.000 0.857 12 A CB 1.782 20.785 19.000 0.004 0.000 1.175 12 A HN 0.466 nan 8.150 nan 0.000 0.512 13 V N 1.974 121.878 119.914 -0.017 0.000 3.102 13 V HA 0.582 4.704 4.120 0.003 0.000 0.312 13 V C 0.516 176.595 176.094 -0.024 0.000 1.135 13 V CA -0.416 61.867 62.300 -0.027 0.000 1.022 13 V CB 2.573 34.368 31.823 -0.047 0.000 1.056 13 V HN 0.982 nan 8.190 nan 0.000 0.436 14 S N 2.143 117.827 115.700 -0.027 0.000 2.593 14 S HA 0.394 4.866 4.470 0.003 0.000 0.269 14 S C -0.313 174.271 174.600 -0.028 0.000 1.334 14 S CA -0.202 57.985 58.200 -0.023 0.000 1.015 14 S CB 0.831 64.018 63.200 -0.022 0.000 0.912 14 S HN 0.584 nan 8.310 nan 0.000 0.541 15 L N 2.720 123.931 121.223 -0.021 0.000 2.525 15 L HA 0.367 4.709 4.340 0.003 0.000 0.278 15 L C 1.401 178.253 176.870 -0.031 0.000 1.218 15 L CA 1.814 56.640 54.840 -0.022 0.000 0.878 15 L CB -0.311 41.739 42.059 -0.013 0.000 1.127 15 L HN 0.928 nan 8.230 nan 0.000 0.492 16 G N 2.351 111.127 108.800 -0.041 0.000 2.212 16 G HA2 -0.277 3.685 3.960 0.003 0.000 0.266 16 G HA3 -0.277 3.685 3.960 0.003 0.000 0.266 16 G C 0.487 175.352 174.900 -0.058 0.000 0.978 16 G CA 0.410 45.482 45.100 -0.047 0.000 0.632 16 G HN 0.642 nan 8.290 nan 0.000 0.537 17 E N 0.223 120.388 120.200 -0.059 0.000 2.374 17 E HA 0.363 4.715 4.350 0.003 0.000 0.260 17 E C 0.752 177.297 176.600 -0.091 0.000 1.101 17 E CA -0.729 55.633 56.400 -0.065 0.000 0.907 17 E CB 0.559 30.226 29.700 -0.055 0.000 1.014 17 E HN 0.371 nan 8.360 nan 0.000 0.427 18 R N 0.908 121.353 120.500 -0.092 0.000 2.340 18 R HA 0.396 4.738 4.340 0.003 0.000 0.300 18 R C -1.303 174.921 176.300 -0.126 0.000 1.069 18 R CA -0.125 55.905 56.100 -0.117 0.000 0.984 18 R CB 0.733 30.974 30.300 -0.098 0.000 1.003 18 R HN 0.417 nan 8.270 nan 0.000 0.459 19 A N 2.835 125.552 122.820 -0.173 0.000 2.386 19 A HA 0.552 4.874 4.320 0.003 0.000 0.311 19 A C -0.778 176.680 177.584 -0.210 0.000 1.068 19 A CA -0.623 51.305 52.037 -0.182 0.000 0.743 19 A CB 1.811 20.692 19.000 -0.199 0.000 1.258 19 A HN 0.823 nan 8.150 nan 0.000 0.429 20 T N -0.699 113.753 114.554 -0.169 0.000 2.900 20 T HA 0.767 5.119 4.350 0.003 0.000 0.295 20 T C -0.814 173.808 174.700 -0.131 0.000 1.044 20 T CA -0.457 61.545 62.100 -0.164 0.000 0.995 20 T CB 0.889 69.693 68.868 -0.106 0.000 1.072 20 T HN 0.506 nan 8.240 nan 0.000 0.473 21 I N 2.933 123.418 120.570 -0.141 0.000 2.499 21 I HA 0.422 4.594 4.170 0.003 0.000 0.288 21 I C -0.113 176.077 176.117 0.122 0.000 1.048 21 I CA -0.909 60.373 61.300 -0.031 0.000 1.062 21 I CB 2.030 39.974 38.000 -0.093 0.000 1.238 21 I HN 0.743 nan 8.210 nan 0.000 0.426 22 N N 4.954 123.774 118.700 0.200 0.000 2.492 22 N HA 0.503 5.245 4.740 0.003 0.000 0.289 22 N C -1.654 174.086 175.510 0.384 0.000 1.133 22 N CA -0.257 52.956 53.050 0.272 0.000 0.961 22 N CB 2.228 40.808 38.487 0.155 0.000 1.186 22 N HN 0.672 nan 8.380 nan 0.000 0.493 23 c N 2.760 121.595 118.600 0.393 0.000 2.516 23 c HA 0.465 5.036 4.570 0.003 0.000 0.338 23 c C -1.101 173.139 174.090 0.249 0.000 1.132 23 c CA -0.727 55.770 56.329 0.280 0.000 1.310 23 c CB 0.012 42.582 42.510 0.101 0.000 1.898 23 c HN 0.683 nan 8.230 nan 0.000 0.452 24 K N 4.351 124.849 120.400 0.163 0.000 2.307 24 K HA 0.509 4.831 4.320 0.003 0.000 0.263 24 K C -0.043 176.623 176.600 0.111 0.000 0.973 24 K CA -0.045 56.312 56.287 0.118 0.000 0.846 24 K CB 1.875 34.416 32.500 0.068 0.000 1.100 24 K HN 0.826 nan 8.250 nan 0.000 0.438 25 S N 0.307 116.088 115.700 0.134 0.000 2.610 25 S HA 0.059 4.531 4.470 0.003 0.000 0.273 25 S C 1.229 175.851 174.600 0.037 0.000 1.274 25 S CA -0.734 57.519 58.200 0.087 0.000 1.023 25 S CB 1.583 64.850 63.200 0.111 0.000 0.962 25 S HN 0.644 nan 8.310 nan 0.000 0.523 26 S N 1.091 116.802 115.700 0.019 0.000 2.515 26 S HA -0.024 4.448 4.470 0.003 0.000 0.231 26 S C 1.253 175.845 174.600 -0.012 0.000 0.987 26 S CA 0.701 58.904 58.200 0.006 0.000 0.936 26 S CB -0.843 62.361 63.200 0.007 0.000 0.766 26 S HN 1.097 nan 8.310 nan 0.000 0.528 27 S N 0.663 116.382 115.700 0.032 0.000 2.242 27 S HA -0.245 4.227 4.470 0.003 0.000 0.233 27 S C 1.123 175.734 174.600 0.018 0.000 1.183 27 S CA 1.415 59.626 58.200 0.018 0.000 1.639 27 S CB -1.837 61.369 63.200 0.009 0.000 2.135 27 S HN 0.693 nan 8.310 nan 0.000 0.602 28 N N 0.164 118.883 118.700 0.032 0.000 2.439 28 N HA 0.240 4.982 4.740 0.003 0.000 0.176 28 N C 0.641 176.155 175.510 0.006 0.000 1.029 28 N CA 1.172 54.236 53.050 0.024 0.000 0.886 28 N CB 0.121 38.676 38.487 0.113 0.000 1.057 28 N HN 0.369 nan 8.380 nan 0.000 0.437 29 S N -0.512 115.217 115.700 0.048 0.000 3.445 29 S HA -0.157 4.315 4.470 0.003 0.000 0.319 29 S C -0.424 174.206 174.600 0.051 0.000 1.209 29 S CA 0.900 59.129 58.200 0.049 0.000 0.934 29 S CB -1.049 62.162 63.200 0.019 0.000 0.999 29 S HN 0.332 nan 8.310 nan 0.000 0.582 30 K N 1.550 121.996 120.400 0.077 0.000 2.156 30 K HA 0.385 4.707 4.320 0.003 0.000 0.250 30 K C -0.107 176.699 176.600 0.342 0.000 0.955 30 K CA -0.691 55.631 56.287 0.057 0.000 0.855 30 K CB 0.609 32.886 32.500 -0.373 0.000 1.101 30 K HN 0.097 nan 8.250 nan 0.000 0.434 31 N N 1.855 120.778 118.700 0.372 0.000 2.422 31 N HA 0.138 4.880 4.740 0.003 0.000 0.266 31 N C -0.856 174.829 175.510 0.293 0.000 1.007 31 N CA -0.278 52.993 53.050 0.369 0.000 0.941 31 N CB 0.605 39.289 38.487 0.329 0.000 1.115 31 N HN 0.362 nan 8.380 nan 0.000 0.492 32 Y N 2.730 123.014 120.300 -0.027 0.000 2.623 32 Y HA 0.198 4.750 4.550 0.003 0.000 0.341 32 Y C 0.134 175.618 175.900 -0.694 0.000 1.292 32 Y CA -0.027 57.696 58.100 -0.629 0.000 1.840 32 Y CB -0.018 38.226 38.460 -0.361 0.000 1.865 32 Y HN 0.260 nan 8.280 nan 0.000 0.440 33 L N 1.574 122.546 121.223 -0.418 0.000 2.436 33 L HA 0.853 5.195 4.340 0.003 0.000 0.268 33 L C -1.071 175.701 176.870 -0.162 0.000 0.974 33 L CA -0.549 54.042 54.840 -0.415 0.000 0.826 33 L CB 1.667 43.152 42.059 -0.956 0.000 1.291 33 L HN 0.296 nan 8.230 nan 0.000 0.406 34 A N 3.974 126.695 122.820 -0.165 0.000 2.454 34 A HA 0.833 5.155 4.320 0.003 0.000 0.302 34 A C -2.223 175.217 177.584 -0.240 0.000 1.079 34 A CA -0.487 51.460 52.037 -0.150 0.000 0.731 34 A CB 1.267 20.150 19.000 -0.194 0.000 1.299 34 A HN 0.703 nan 8.150 nan 0.000 0.413 35 W N 0.152 121.383 121.300 -0.114 0.000 2.656 35 W HA 0.651 5.312 4.660 0.002 0.000 0.327 35 W C -1.281 175.190 176.519 -0.080 0.000 1.041 35 W CA -0.024 57.347 57.345 0.043 0.000 1.229 35 W CB 1.586 31.107 29.460 0.102 0.000 1.397 35 W HN 0.604 nan 8.180 nan 0.000 0.479 36 Y N 1.564 122.166 120.300 0.503 0.000 2.429 36 Y HA 0.347 4.899 4.550 0.004 0.000 0.342 36 Y C 0.099 176.156 175.900 0.262 0.000 1.004 36 Y CA -1.232 57.084 58.100 0.359 0.000 1.075 36 Y CB 1.998 40.693 38.460 0.390 0.000 1.214 36 Y HN 0.307 nan 8.280 nan 0.000 0.455 37 Q N 3.376 123.302 119.800 0.210 0.000 2.322 37 Q HA 0.379 4.721 4.340 0.003 0.000 0.265 37 Q C -1.490 174.466 176.000 -0.074 0.000 0.985 37 Q CA -0.830 54.861 55.803 -0.187 0.000 0.849 37 Q CB 1.600 30.215 28.738 -0.205 0.000 1.274 37 Q HN 0.809 nan 8.270 nan 0.000 0.449 38 Q N 3.815 123.531 119.800 -0.140 0.000 2.309 38 Q HA 0.371 4.713 4.340 0.003 0.000 0.270 38 Q C -1.470 174.489 176.000 -0.068 0.000 1.023 38 Q CA -0.499 55.290 55.803 -0.023 0.000 0.758 38 Q CB 1.490 30.302 28.738 0.124 0.000 1.247 38 Q HN 0.560 nan 8.270 nan 0.000 0.455 39 K N 3.314 123.686 120.400 -0.046 0.000 2.106 39 K HA 0.522 4.844 4.320 0.003 0.000 0.246 39 K C -2.511 174.079 176.600 -0.018 0.000 0.987 39 K CA -2.112 54.154 56.287 -0.035 0.000 0.904 39 K CB 0.934 33.419 32.500 -0.025 0.000 1.071 39 K HN 0.410 nan 8.250 nan 0.000 0.453 40 P HA -0.001 nan 4.420 nan 0.000 0.266 40 P C 0.197 177.492 177.300 -0.009 0.000 1.215 40 P CA 0.657 63.754 63.100 -0.006 0.000 0.763 40 P CB 0.344 32.043 31.700 -0.001 0.000 0.806 41 G N 2.067 110.859 108.800 -0.012 0.000 2.160 41 G HA2 -0.251 3.711 3.960 0.003 0.000 0.251 41 G HA3 -0.251 3.711 3.960 0.003 0.000 0.251 41 G C -0.117 174.770 174.900 -0.021 0.000 1.008 41 G CA -0.061 45.029 45.100 -0.016 0.000 0.724 41 G HN 0.586 nan 8.290 nan 0.000 0.514 42 Q N -0.660 119.126 119.800 -0.023 0.000 2.496 42 Q HA 0.664 5.006 4.340 0.003 0.000 0.286 42 Q C -2.711 173.266 176.000 -0.038 0.000 1.103 42 Q CA -2.167 53.621 55.803 -0.026 0.000 0.813 42 Q CB 1.894 30.621 28.738 -0.019 0.000 1.444 42 Q HN 0.191 nan 8.270 nan 0.000 0.443 43 P HA 0.269 nan 4.420 nan 0.000 0.276 43 P C -2.601 174.675 177.300 -0.039 0.000 1.252 43 P CA -1.548 61.516 63.100 -0.060 0.000 0.802 43 P CB -0.274 31.395 31.700 -0.053 0.000 1.035 44 P HA 0.257 nan 4.420 nan 0.000 0.281 44 P C -0.645 176.761 177.300 0.176 0.000 1.252 44 P CA -0.121 62.988 63.100 0.015 0.000 0.778 44 P CB 0.498 32.042 31.700 -0.260 0.000 0.895 45 K N 3.741 124.300 120.400 0.265 0.000 2.274 45 K HA 0.346 4.668 4.320 0.003 0.000 0.262 45 K C -0.475 176.225 176.600 0.166 0.000 0.961 45 K CA -0.822 55.579 56.287 0.189 0.000 0.833 45 K CB 0.941 33.470 32.500 0.048 0.000 1.102 45 K HN 0.455 nan 8.250 nan 0.000 0.436 46 L N 6.743 127.956 121.223 -0.017 0.000 2.455 46 L HA 0.026 4.368 4.340 0.003 0.000 0.272 46 L C 0.445 177.203 176.870 -0.188 0.000 1.174 46 L CA 0.351 54.964 54.840 -0.379 0.000 0.869 46 L CB 0.563 42.441 42.059 -0.300 0.000 1.130 46 L HN 0.891 nan 8.230 nan 0.000 0.474 47 L N 5.482 126.590 121.223 -0.193 0.000 2.435 47 L HA 0.309 4.651 4.340 0.003 0.000 0.195 47 L C 0.173 176.990 176.870 -0.087 0.000 1.072 47 L CA 0.357 55.116 54.840 -0.135 0.000 0.833 47 L CB 0.396 42.387 42.059 -0.112 0.000 1.081 47 L HN 0.495 nan 8.230 nan 0.000 0.485 48 I N -0.574 119.973 120.570 -0.038 0.000 2.619 48 I HA 0.285 4.457 4.170 0.003 0.000 0.292 48 I C -1.370 174.712 176.117 -0.060 0.000 1.100 48 I CA -0.838 60.430 61.300 -0.053 0.000 1.043 48 I CB 2.313 40.399 38.000 0.144 0.000 1.239 48 I HN -0.039 nan 8.210 nan 0.000 0.420 49 Y N 0.956 121.188 120.300 -0.113 0.000 2.602 49 Y HA 0.602 5.153 4.550 0.003 0.000 0.342 49 Y C -0.621 175.214 175.900 -0.108 0.000 1.029 49 Y CA -2.175 55.739 58.100 -0.310 0.000 1.080 49 Y CB 0.528 38.584 38.460 -0.675 0.000 1.284 49 Y HN 0.703 nan 8.280 nan 0.000 0.485 50 W N 0.984 122.417 121.300 0.223 0.000 4.435 50 W HA -0.168 4.494 4.660 0.004 0.000 0.351 50 W C 1.148 177.680 176.519 0.022 0.000 1.319 50 W CA 1.103 58.487 57.345 0.065 0.000 0.791 50 W CB -1.678 27.831 29.460 0.081 0.000 2.419 50 W HN 1.334 nan 8.180 nan 0.000 1.406 51 A N -2.781 120.137 122.820 0.164 0.000 2.617 51 A HA -0.453 3.869 4.320 0.003 0.000 0.236 51 A C 1.564 179.290 177.584 0.236 0.000 0.551 51 A CA 2.841 54.977 52.037 0.165 0.000 1.144 51 A CB -2.062 17.089 19.000 0.251 0.000 1.384 51 A HN 1.172 nan 8.150 nan 0.000 0.694 52 S N -2.069 113.735 115.700 0.174 0.000 2.649 52 S HA 0.358 4.830 4.470 0.003 0.000 0.246 52 S C 0.426 175.035 174.600 0.014 0.000 1.057 52 S CA 0.802 59.069 58.200 0.112 0.000 1.051 52 S CB 0.200 63.470 63.200 0.118 0.000 1.018 52 S HN 0.879 nan 8.310 nan 0.000 0.569 53 T N 3.674 118.184 114.554 -0.073 0.000 2.737 53 T HA 0.321 4.673 4.350 0.003 0.000 0.296 53 T C -0.032 174.442 174.700 -0.375 0.000 0.922 53 T CA -0.201 61.758 62.100 -0.234 0.000 1.079 53 T CB 0.740 69.394 68.868 -0.356 0.000 0.892 53 T HN 0.272 nan 8.240 nan 0.000 0.514 54 R N 2.447 122.831 120.500 -0.194 0.000 2.490 54 R HA 0.129 4.471 4.340 0.003 0.000 0.280 54 R C 0.410 176.624 176.300 -0.142 0.000 1.077 54 R CA -0.430 55.586 56.100 -0.140 0.000 1.065 54 R CB 0.497 30.770 30.300 -0.045 0.000 1.003 54 R HN 0.522 nan 8.270 nan 0.000 0.470 55 E N 1.027 121.179 120.200 -0.079 0.000 2.373 55 E HA -0.003 4.349 4.350 0.003 0.000 0.263 55 E C -0.672 175.936 176.600 0.014 0.000 1.073 55 E CA 0.057 56.479 56.400 0.036 0.000 0.894 55 E CB 1.556 31.282 29.700 0.044 0.000 1.008 55 E HN 0.494 nan 8.360 nan 0.000 0.420 56 S N 0.642 116.370 115.700 0.046 0.000 2.555 56 S HA 0.247 4.718 4.470 0.003 0.000 0.293 56 S C 0.892 175.496 174.600 0.008 0.000 1.248 56 S CA 1.110 59.327 58.200 0.029 0.000 1.096 56 S CB -0.356 62.866 63.200 0.037 0.000 0.881 56 S HN 0.690 nan 8.310 nan 0.000 0.498 57 G N 3.019 111.821 108.800 0.003 0.000 2.159 57 G HA2 -0.197 3.765 3.960 0.003 0.000 0.227 57 G HA3 -0.197 3.765 3.960 0.003 0.000 0.227 57 G C -0.077 174.811 174.900 -0.020 0.000 0.986 57 G CA -0.074 45.024 45.100 -0.004 0.000 0.651 57 G HN 0.837 nan 8.290 nan 0.000 0.523 58 V N 2.101 121.996 119.914 -0.031 0.000 2.439 58 V HA 0.502 4.624 4.120 0.003 0.000 0.282 58 V C -1.471 174.631 176.094 0.014 0.000 1.039 58 V CA -1.621 60.634 62.300 -0.074 0.000 0.913 58 V CB 1.522 33.263 31.823 -0.136 0.000 0.983 58 V HN 0.140 nan 8.190 nan 0.000 0.460 59 P HA 0.079 nan 4.420 nan 0.000 0.267 59 P C 0.420 177.841 177.300 0.202 0.000 1.200 59 P CA -0.062 63.140 63.100 0.170 0.000 0.772 59 P CB 0.579 32.429 31.700 0.252 0.000 0.855 60 D N 1.445 121.913 120.400 0.114 0.000 2.228 60 D HA -0.183 4.459 4.640 0.003 0.000 0.203 60 D C 1.759 178.094 176.300 0.057 0.000 0.988 60 D CA 1.074 55.116 54.000 0.071 0.000 0.864 60 D CB -0.060 40.762 40.800 0.036 0.000 0.928 60 D HN 0.471 nan 8.370 nan 0.000 0.469 61 R N -0.779 119.757 120.500 0.059 0.000 2.307 61 R HA -0.003 4.339 4.340 0.003 0.000 0.199 61 R C -0.034 176.132 176.300 -0.224 0.000 1.000 61 R CA 0.219 56.269 56.100 -0.083 0.000 1.023 61 R CB -0.343 29.873 30.300 -0.140 0.000 0.908 61 R HN 0.028 nan 8.270 nan 0.000 0.473 62 F N 2.261 122.171 119.950 -0.068 0.000 2.385 62 F HA 0.295 4.823 4.527 0.002 0.000 0.360 62 F C 0.068 175.809 175.800 -0.099 0.000 1.122 62 F CA -0.491 57.449 58.000 -0.100 0.000 1.090 62 F CB 1.662 40.620 39.000 -0.070 0.000 1.150 62 F HN 0.040 nan 8.300 nan 0.000 0.472 63 S N 1.431 117.128 115.700 -0.005 0.000 2.548 63 S HA 0.933 5.405 4.470 0.003 0.000 0.286 63 S C -0.358 174.219 174.600 -0.038 0.000 1.098 63 S CA -0.953 57.245 58.200 -0.003 0.000 0.930 63 S CB 1.851 65.040 63.200 -0.018 0.000 1.070 63 S HN 0.760 nan 8.310 nan 0.000 0.480 64 G N 0.183 108.996 108.800 0.022 0.000 2.489 64 G HA2 0.774 4.736 3.960 0.003 0.000 0.327 64 G HA3 0.774 4.736 3.960 0.003 0.000 0.327 64 G C -0.701 174.294 174.900 0.158 0.000 1.189 64 G CA -0.558 44.597 45.100 0.091 0.000 0.962 64 G HN 1.643 nan 8.290 nan 0.000 0.486 65 S N -1.308 114.547 115.700 0.259 0.000 2.578 65 S HA 0.884 5.356 4.470 0.003 0.000 0.272 65 S C -0.356 174.444 174.600 0.333 0.000 1.145 65 S CA 0.382 58.720 58.200 0.230 0.000 0.835 65 S CB 1.491 64.764 63.200 0.122 0.000 1.104 65 S HN 2.688 nan 8.310 nan 0.000 0.458 66 G N 0.225 109.176 108.800 0.251 0.000 2.351 66 G HA2 0.478 4.439 3.960 0.003 0.000 0.353 66 G HA3 0.478 4.439 3.960 0.003 0.000 0.353 66 G C -0.821 174.157 174.900 0.130 0.000 1.358 66 G CA 0.033 45.206 45.100 0.121 0.000 0.995 66 G HN 1.974 nan 8.290 nan 0.000 0.611 67 S N -1.062 114.520 115.700 -0.197 0.000 2.537 67 S HA 0.787 5.259 4.470 0.003 0.000 0.271 67 S C 1.040 175.452 174.600 -0.312 0.000 1.148 67 S CA 1.273 59.442 58.200 -0.052 0.000 0.868 67 S CB 1.030 64.224 63.200 -0.010 0.000 1.115 67 S HN 2.952 nan 8.310 nan 0.000 0.461 68 G N 3.019 111.779 108.800 -0.067 0.000 3.274 68 G HA2 -0.361 3.601 3.960 0.003 0.000 0.313 68 G HA3 -0.361 3.601 3.960 0.003 0.000 0.313 68 G C 0.868 175.695 174.900 -0.121 0.000 1.295 68 G CA 1.707 46.759 45.100 -0.080 0.000 1.004 68 G HN 1.963 nan 8.290 nan 0.000 0.614 69 T N -2.645 111.732 114.554 -0.294 0.000 3.043 69 T HA 0.438 4.790 4.350 0.003 0.000 0.272 69 T C 0.088 174.611 174.700 -0.295 0.000 0.990 69 T CA 0.985 62.984 62.100 -0.169 0.000 0.897 69 T CB 0.938 69.751 68.868 -0.092 0.000 1.111 69 T HN 0.536 nan 8.240 nan 0.000 0.529 70 D N 0.585 120.564 120.400 -0.701 0.000 2.505 70 D HA 0.503 5.145 4.640 0.003 0.000 0.250 70 D C -1.563 174.303 176.300 -0.723 0.000 1.164 70 D CA -0.342 53.348 54.000 -0.516 0.000 0.870 70 D CB 1.167 41.814 40.800 -0.254 0.000 1.160 70 D HN 0.136 nan 8.370 nan 0.000 0.549 71 F N 0.559 120.587 119.950 0.130 0.000 2.588 71 F HA 0.465 4.993 4.527 0.003 0.000 0.314 71 F C 0.450 176.465 175.800 0.357 0.000 1.069 71 F CA -0.612 57.527 58.000 0.233 0.000 0.931 71 F CB 2.380 41.510 39.000 0.217 0.000 1.260 71 F HN -0.083 nan 8.300 nan 0.000 0.465 72 T N 3.299 118.176 114.554 0.539 0.000 2.912 72 T HA 0.465 4.817 4.350 0.003 0.000 0.299 72 T C -1.463 173.262 174.700 0.043 0.000 1.052 72 T CA -0.600 61.679 62.100 0.299 0.000 0.996 72 T CB 1.860 70.796 68.868 0.114 0.000 1.070 72 T HN 0.516 nan 8.240 nan 0.000 0.465 73 L N 2.976 123.950 121.223 -0.415 0.000 2.313 73 L HA 0.608 4.950 4.340 0.003 0.000 0.283 73 L C -0.756 175.847 176.870 -0.446 0.000 1.013 73 L CA -0.387 53.969 54.840 -0.805 0.000 0.816 73 L CB 1.371 42.501 42.059 -1.549 0.000 1.236 73 L HN 0.715 nan 8.230 nan 0.000 0.419 74 T N 5.868 120.223 114.554 -0.331 0.000 2.807 74 T HA 0.543 4.895 4.350 0.003 0.000 0.279 74 T C -0.126 174.351 174.700 -0.370 0.000 0.993 74 T CA -0.280 61.649 62.100 -0.284 0.000 0.970 74 T CB 1.582 70.342 68.868 -0.180 0.000 0.950 74 T HN 0.389 nan 8.240 nan 0.000 0.441 75 I N 2.762 123.073 120.570 -0.432 0.000 2.330 75 I HA 0.203 4.375 4.170 0.003 0.000 0.289 75 I C 1.557 177.462 176.117 -0.354 0.000 1.001 75 I CA -0.532 60.421 61.300 -0.578 0.000 1.193 75 I CB 1.710 39.263 38.000 -0.745 0.000 1.345 75 I HN 0.773 nan 8.210 nan 0.000 0.461 76 S N 2.843 118.365 115.700 -0.298 0.000 2.447 76 S HA -0.034 4.438 4.470 0.003 0.000 0.233 76 S C 0.844 175.349 174.600 -0.158 0.000 1.006 76 S CA 0.424 58.513 58.200 -0.186 0.000 0.957 76 S CB 0.076 63.193 63.200 -0.138 0.000 0.773 76 S HN 0.599 nan 8.310 nan 0.000 0.507 77 S N 0.762 116.353 115.700 -0.181 0.000 2.536 77 S HA 0.345 4.817 4.470 0.003 0.000 0.246 77 S C -0.931 173.578 174.600 -0.152 0.000 1.077 77 S CA -0.805 57.315 58.200 -0.133 0.000 1.091 77 S CB 0.675 63.818 63.200 -0.095 0.000 1.148 77 S HN 0.448 nan 8.310 nan 0.000 0.447 78 L N 5.467 126.605 121.223 -0.142 0.000 2.500 78 L HA 0.314 4.656 4.340 0.003 0.000 0.272 78 L C -0.246 176.586 176.870 -0.062 0.000 1.149 78 L CA 0.651 55.416 54.840 -0.125 0.000 0.897 78 L CB 0.441 42.437 42.059 -0.106 0.000 1.178 78 L HN 0.741 nan 8.230 nan 0.000 0.473 79 Q N 3.525 123.305 119.800 -0.032 0.000 2.241 79 Q HA 0.337 4.678 4.340 0.003 0.000 0.262 79 Q C 0.781 176.800 176.000 0.033 0.000 1.014 79 Q CA -0.151 55.655 55.803 0.005 0.000 0.885 79 Q CB 1.578 30.328 28.738 0.019 0.000 1.311 79 Q HN 0.728 nan 8.270 nan 0.000 0.461 80 A N 1.088 123.926 122.820 0.031 0.000 2.024 80 A HA -0.230 4.092 4.320 0.003 0.000 0.220 80 A C 1.480 179.099 177.584 0.057 0.000 1.164 80 A CA 2.043 54.103 52.037 0.037 0.000 0.643 80 A CB -0.425 18.591 19.000 0.026 0.000 0.806 80 A HN 0.794 nan 8.150 nan 0.000 0.451 81 E N -0.839 119.404 120.200 0.071 0.000 2.502 81 E HA -0.064 4.288 4.350 0.003 0.000 0.194 81 E C 0.021 176.707 176.600 0.143 0.000 1.062 81 E CA 0.687 57.140 56.400 0.089 0.000 0.867 81 E CB -0.088 29.661 29.700 0.083 0.000 0.888 81 E HN 0.444 nan 8.360 nan 0.000 0.510 82 D N 0.874 121.379 120.400 0.174 0.000 2.367 82 D HA 0.036 4.678 4.640 0.003 0.000 0.207 82 D C 0.195 176.678 176.300 0.305 0.000 1.034 82 D CA 0.093 54.269 54.000 0.295 0.000 0.861 82 D CB 0.556 41.478 40.800 0.203 0.000 0.943 82 D HN 0.012 nan 8.370 nan 0.000 0.515 83 V N 1.469 121.490 119.914 0.178 0.000 2.425 83 V HA 0.416 4.538 4.120 0.003 0.000 0.276 83 V C 0.611 176.777 176.094 0.120 0.000 1.017 83 V CA 0.311 62.701 62.300 0.150 0.000 1.062 83 V CB 0.031 31.904 31.823 0.083 0.000 0.997 83 V HN 0.247 nan 8.190 nan 0.000 0.476 84 A N 5.115 128.014 122.820 0.131 0.000 2.809 84 A HA 0.816 5.138 4.320 0.003 0.000 0.310 84 A C -1.289 176.246 177.584 -0.081 0.000 1.138 84 A CA -0.432 51.570 52.037 -0.058 0.000 0.610 84 A CB 1.191 20.024 19.000 -0.278 0.000 1.432 84 A HN 0.427 nan 8.150 nan 0.000 0.597 85 V N 0.367 120.118 119.914 -0.272 0.000 2.555 85 V HA 0.580 4.701 4.120 0.003 0.000 0.302 85 V C -1.576 174.191 176.094 -0.545 0.000 1.038 85 V CA -0.292 61.853 62.300 -0.259 0.000 0.887 85 V CB 1.288 32.971 31.823 -0.234 0.000 0.991 85 V HN 0.652 nan 8.190 nan 0.000 0.434 86 Y N 3.658 123.850 120.300 -0.181 0.000 2.352 86 Y HA 0.667 5.219 4.550 0.003 0.000 0.339 86 Y C -0.571 175.280 175.900 -0.082 0.000 0.992 86 Y CA -0.627 57.475 58.100 0.003 0.000 1.100 86 Y CB 1.571 40.103 38.460 0.120 0.000 1.192 86 Y HN 0.514 nan 8.280 nan 0.000 0.458 87 Y N 1.641 122.264 120.300 0.539 0.000 2.446 87 Y HA 0.545 5.096 4.550 0.002 0.000 0.345 87 Y C 0.073 176.264 175.900 0.486 0.000 0.984 87 Y CA -1.543 56.867 58.100 0.517 0.000 1.058 87 Y CB 1.383 40.190 38.460 0.579 0.000 1.220 87 Y HN 0.737 nan 8.280 nan 0.000 0.455 88 c N 1.934 120.705 118.600 0.285 0.000 2.365 88 c HA 0.851 5.423 4.570 0.003 0.000 0.349 88 c C -0.595 173.429 174.090 -0.111 0.000 1.191 88 c CA -0.646 55.460 56.329 -0.371 0.000 2.114 88 c CB 1.188 43.107 42.510 -0.986 0.000 2.367 88 c HN 0.893 nan 8.230 nan 0.000 0.530 89 Q N 1.463 121.085 119.800 -0.296 0.000 2.320 89 Q HA 0.438 4.780 4.340 0.003 0.000 0.272 89 Q C -1.653 174.200 176.000 -0.244 0.000 1.023 89 Q CA -0.097 55.443 55.803 -0.439 0.000 0.855 89 Q CB 2.196 30.276 28.738 -1.096 0.000 1.367 89 Q HN 0.966 nan 8.270 nan 0.000 0.406 90 Q N 1.982 121.690 119.800 -0.154 0.000 2.230 90 Q HA 0.418 4.759 4.340 0.003 0.000 0.253 90 Q C -0.971 175.118 176.000 0.150 0.000 0.919 90 Q CA -0.328 55.450 55.803 -0.041 0.000 0.908 90 Q CB 0.697 29.427 28.738 -0.012 0.000 1.245 90 Q HN 0.659 nan 8.270 nan 0.000 0.437 91 Y N -0.297 120.076 120.300 0.123 0.000 2.666 91 Y HA 0.367 4.919 4.550 0.003 0.000 0.264 91 Y C -0.354 175.763 175.900 0.361 0.000 1.054 91 Y CA -1.154 57.014 58.100 0.113 0.000 1.121 91 Y CB -0.400 37.945 38.460 -0.192 0.000 1.190 91 Y HN 0.768 nan 8.280 nan 0.000 0.587 92 Y N 1.791 122.202 120.300 0.184 0.000 2.301 92 Y HA 0.282 4.834 4.550 0.003 0.000 0.295 92 Y C 0.758 176.718 175.900 0.100 0.000 1.119 92 Y CA 0.962 59.072 58.100 0.016 0.000 1.162 92 Y CB 0.567 38.987 38.460 -0.067 0.000 1.046 92 Y HN 0.296 nan 8.280 nan 0.000 0.538 93 S N -1.193 114.695 115.700 0.313 0.000 2.567 93 S HA 0.338 4.809 4.470 0.003 0.000 0.270 93 S C -0.698 173.742 174.600 -0.267 0.000 1.152 93 S CA -0.505 57.732 58.200 0.061 0.000 0.835 93 S CB 0.715 63.959 63.200 0.073 0.000 1.115 93 S HN 0.232 nan 8.310 nan 0.000 0.459 94 T N 1.270 115.506 114.554 -0.531 0.000 2.916 94 T HA 0.526 4.878 4.350 0.003 0.000 0.303 94 T C -2.593 171.936 174.700 -0.286 0.000 1.025 94 T CA -0.736 60.977 62.100 -0.645 0.000 1.142 94 T CB -0.413 68.176 68.868 -0.465 0.000 0.947 94 T HN 0.544 nan 8.240 nan 0.000 0.544 95 P HA 0.229 nan 4.420 nan 0.000 0.274 95 P C -0.929 176.238 177.300 -0.222 0.000 1.231 95 P CA -0.656 62.303 63.100 -0.235 0.000 0.790 95 P CB 0.179 31.829 31.700 -0.082 0.000 0.951 96 Y N -0.008 120.297 120.300 0.009 0.000 2.714 96 Y HA 0.180 4.731 4.550 0.003 0.000 0.333 96 Y C 0.750 176.588 175.900 -0.104 0.000 1.220 96 Y CA -0.329 57.758 58.100 -0.021 0.000 1.513 96 Y CB -0.848 37.615 38.460 0.006 0.000 1.435 96 Y HN 0.197 nan 8.280 nan 0.000 0.489 97 S N 1.693 117.400 115.700 0.012 0.000 2.549 97 S HA 0.254 4.726 4.470 0.003 0.000 0.286 97 S C -0.331 174.179 174.600 -0.149 0.000 1.314 97 S CA -0.632 57.560 58.200 -0.013 0.000 1.062 97 S CB 0.423 63.632 63.200 0.014 0.000 0.865 97 S HN 0.329 nan 8.310 nan 0.000 0.498 98 F N 1.204 121.157 119.950 0.005 0.000 2.370 98 F HA 0.572 5.102 4.527 0.004 0.000 0.324 98 F C 1.429 177.278 175.800 0.082 0.000 1.116 98 F CA 0.075 58.080 58.000 0.008 0.000 1.123 98 F CB 0.619 39.524 39.000 -0.158 0.000 1.238 98 F HN 0.792 nan 8.300 nan 0.000 0.536 99 G N 0.392 109.382 108.800 0.316 0.000 2.588 99 G HA2 0.191 4.152 3.960 0.003 0.000 0.278 99 G HA3 0.191 4.152 3.960 0.003 0.000 0.278 99 G C 0.302 175.415 174.900 0.355 0.000 1.307 99 G CA -0.446 44.808 45.100 0.256 0.000 1.016 99 G HN 0.624 nan 8.290 nan 0.000 0.503 100 Q N -0.238 119.727 119.800 0.275 0.000 2.444 100 Q HA 0.247 4.589 4.340 0.003 0.000 0.206 100 Q C 0.812 176.998 176.000 0.309 0.000 0.948 100 Q CA 0.902 56.865 55.803 0.267 0.000 0.946 100 Q CB -0.425 28.413 28.738 0.166 0.000 1.027 100 Q HN 1.756 nan 8.270 nan 0.000 0.513 101 G N 0.414 109.382 108.800 0.281 0.000 2.716 101 G HA2 -0.163 3.799 3.960 0.003 0.000 0.686 101 G HA3 -0.163 3.799 3.960 0.003 0.000 0.686 101 G C -0.884 174.024 174.900 0.014 0.000 1.337 101 G CA -0.197 44.864 45.100 -0.066 0.000 0.829 101 G HN 0.254 nan 8.290 nan 0.000 0.599 102 T N 2.101 116.649 114.554 -0.010 0.000 2.840 102 T HA 0.553 4.905 4.350 0.003 0.000 0.287 102 T C 0.069 174.814 174.700 0.074 0.000 0.991 102 T CA -0.694 61.447 62.100 0.069 0.000 0.964 102 T CB 1.580 70.522 68.868 0.124 0.000 0.954 102 T HN 0.624 nan 8.240 nan 0.000 0.438 103 K N 2.596 123.031 120.400 0.058 0.000 2.297 103 K HA 0.465 4.787 4.320 0.003 0.000 0.286 103 K C -0.710 175.946 176.600 0.092 0.000 1.053 103 K CA -0.241 56.084 56.287 0.064 0.000 0.940 103 K CB 0.626 33.151 32.500 0.042 0.000 1.019 103 K HN 0.443 nan 8.250 nan 0.000 0.475 104 L N 3.276 124.583 121.223 0.139 0.000 2.343 104 L HA 0.383 4.725 4.340 0.003 0.000 0.278 104 L C -0.718 176.206 176.870 0.090 0.000 0.996 104 L CA -0.390 54.517 54.840 0.112 0.000 0.831 104 L CB 1.134 43.297 42.059 0.172 0.000 1.232 104 L HN 0.639 nan 8.230 nan 0.000 0.413 105 E N 4.111 124.341 120.200 0.050 0.000 2.378 105 E HA 0.508 4.860 4.350 0.003 0.000 0.265 105 E C -0.828 175.786 176.600 0.023 0.000 0.932 105 E CA -0.782 55.641 56.400 0.039 0.000 0.795 105 E CB 2.972 32.690 29.700 0.030 0.000 1.296 105 E HN 0.488 nan 8.360 nan 0.000 0.438 106 I N 1.524 122.105 120.570 0.019 0.000 2.325 106 I HA 0.154 4.326 4.170 0.003 0.000 0.291 106 I C 0.786 176.906 176.117 0.006 0.000 1.019 106 I CA -0.483 60.822 61.300 0.009 0.000 1.302 106 I CB 0.653 38.658 38.000 0.009 0.000 1.401 106 I HN 0.097 nan 8.210 nan 0.000 0.485 107 K N 7.677 128.078 120.400 0.000 0.000 2.419 107 K HA 0.145 4.467 4.320 0.003 0.000 0.282 107 K C -0.244 176.356 176.600 -0.000 0.000 1.056 107 K CA 0.071 56.358 56.287 -0.001 0.000 1.035 107 K CB 0.513 33.010 32.500 -0.005 0.000 0.921 107 K HN 0.603 nan 8.250 nan 0.000 0.472 108 R N 0.000 120.501 120.500 0.002 0.000 2.786 108 R HA 0.000 4.342 4.340 0.003 0.000 0.208 108 R CA 0.000 56.101 56.100 0.002 0.000 0.921 108 R CB 0.000 30.302 30.300 0.004 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535