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 1qa9_1_C DATA FIRST_RESID 4 DATA SEQUENCE TNALETWGAL GQDINLDIPS FQMSDDIDDI KWEKTSDKKK IAQFRKEKET DATA SEQUENCE FKEKDTYELL KNGALKIKHL KTDDQDIYKV SIYDTKGKNV LEKIFDLKIQ DATA SEQUENCE ER 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.691 174.700 -0.014 0.000 1.109 4 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 4 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 5 N N 0.468 119.159 118.700 -0.016 0.000 2.405 5 N HA 0.957 5.697 4.740 -0.000 0.000 0.285 5 N C -1.224 174.267 175.510 -0.032 0.000 1.262 5 N CA -0.455 52.583 53.050 -0.020 0.000 0.773 5 N CB 2.325 40.806 38.487 -0.009 0.000 1.490 5 N HN 1.288 nan 8.380 nan 0.000 0.486 6 A N 0.426 123.221 122.820 -0.042 0.000 2.565 6 A HA 0.435 4.755 4.320 -0.000 0.000 0.298 6 A C -1.042 176.501 177.584 -0.068 0.000 1.062 6 A CA -0.684 51.310 52.037 -0.071 0.000 0.723 6 A CB 0.546 19.475 19.000 -0.118 0.000 1.282 6 A HN 0.631 nan 8.150 nan 0.000 0.400 7 L N 1.121 122.310 121.223 -0.057 0.000 3.998 7 L HA -0.176 4.164 4.340 -0.000 0.000 0.507 7 L C 0.414 177.314 176.870 0.051 0.000 1.074 7 L CA 1.152 55.993 54.840 0.003 0.000 0.697 7 L CB -1.171 40.874 42.059 -0.024 0.000 1.183 7 L HN 0.739 nan 8.230 nan 0.000 0.745 8 E N 2.137 122.346 120.200 0.015 0.000 2.366 8 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 8 E C 0.302 176.846 176.600 -0.094 0.000 1.015 8 E CA 0.286 56.645 56.400 -0.069 0.000 0.906 8 E CB 0.383 30.020 29.700 -0.104 0.000 0.979 8 E HN 0.518 nan 8.360 nan 0.000 0.443 9 T N 3.089 117.551 114.554 -0.153 0.000 2.859 9 T HA 0.326 4.676 4.350 -0.000 0.000 0.281 9 T C -0.817 173.688 174.700 -0.325 0.000 1.005 9 T CA -0.583 61.450 62.100 -0.113 0.000 1.025 9 T CB 0.576 69.433 68.868 -0.018 0.000 0.977 9 T HN 0.349 nan 8.240 nan 0.000 0.458 10 W N 1.388 122.707 121.300 0.032 0.000 2.361 10 W HA 0.596 5.256 4.660 0.000 0.000 0.314 10 W C 0.543 177.062 176.519 -0.001 0.000 1.041 10 W CA -0.663 56.694 57.345 0.020 0.000 1.241 10 W CB 1.371 30.842 29.460 0.019 0.000 1.279 10 W HN 0.900 nan 8.180 nan 0.000 0.436 11 G N 1.114 110.033 108.800 0.199 0.000 2.471 11 G HA2 0.758 4.718 3.960 -0.000 0.000 0.332 11 G HA3 0.758 4.718 3.960 -0.000 0.000 0.332 11 G C -1.402 173.577 174.900 0.132 0.000 1.176 11 G CA -0.986 44.179 45.100 0.108 0.000 0.949 11 G HN 0.589 nan 8.290 nan 0.000 0.488 12 A N 0.911 123.775 122.820 0.074 0.000 2.323 12 A HA 0.558 4.878 4.320 -0.000 0.000 0.305 12 A C -0.160 177.449 177.584 0.041 0.000 1.275 12 A CA -0.611 51.464 52.037 0.063 0.000 0.804 12 A CB 0.835 19.861 19.000 0.044 0.000 1.152 12 A HN 1.171 nan 8.150 nan 0.000 0.487 13 L N 2.807 124.058 121.223 0.047 0.000 2.714 13 L HA 0.232 4.572 4.340 -0.000 0.000 0.301 13 L C 1.370 178.257 176.870 0.028 0.000 1.248 13 L CA 2.651 57.512 54.840 0.036 0.000 0.885 13 L CB -0.043 42.038 42.059 0.038 0.000 1.143 13 L HN 1.819 nan 8.230 nan 0.000 0.500 14 G N 2.263 111.080 108.800 0.030 0.000 2.284 14 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.247 14 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.247 14 G C 0.355 175.282 174.900 0.046 0.000 1.012 14 G CA 0.438 45.558 45.100 0.034 0.000 0.618 14 G HN 0.786 nan 8.290 nan 0.000 0.521 15 Q N 0.484 120.299 119.800 0.025 0.000 2.240 15 Q HA 0.573 4.913 4.340 -0.000 0.000 0.260 15 Q C -1.152 174.828 176.000 -0.034 0.000 1.018 15 Q CA -0.922 54.886 55.803 0.009 0.000 0.898 15 Q CB 1.104 29.843 28.738 0.001 0.000 1.301 15 Q HN 0.301 nan 8.270 nan 0.000 0.469 16 D N 0.652 121.011 120.400 -0.067 0.000 2.193 16 D HA 0.491 5.131 4.640 -0.000 0.000 0.249 16 D C -0.621 175.609 176.300 -0.118 0.000 1.034 16 D CA -0.267 53.653 54.000 -0.134 0.000 0.902 16 D CB 1.430 42.131 40.800 -0.164 0.000 1.182 16 D HN 0.354 nan 8.370 nan 0.000 0.436 17 I N 0.400 120.875 120.570 -0.157 0.000 3.145 17 I HA 0.363 4.533 4.170 -0.000 0.000 0.313 17 I C -1.408 174.587 176.117 -0.204 0.000 1.122 17 I CA -0.861 60.346 61.300 -0.155 0.000 0.987 17 I CB 2.099 40.005 38.000 -0.158 0.000 1.236 17 I HN 0.077 nan 8.210 nan 0.000 0.453 18 N N 4.411 122.990 118.700 -0.201 0.000 2.410 18 N HA 0.429 5.169 4.740 -0.000 0.000 0.287 18 N C -1.311 174.012 175.510 -0.312 0.000 1.044 18 N CA -0.297 52.611 53.050 -0.236 0.000 0.881 18 N CB 2.216 40.614 38.487 -0.150 0.000 1.405 18 N HN 0.427 nan 8.380 nan 0.000 0.490 19 L N 2.077 123.013 121.223 -0.479 0.000 2.358 19 L HA 0.281 4.621 4.340 -0.000 0.000 0.274 19 L C -0.158 176.438 176.870 -0.457 0.000 1.136 19 L CA -0.412 53.995 54.840 -0.721 0.000 0.970 19 L CB -0.030 41.381 42.059 -1.079 0.000 1.314 19 L HN 0.280 nan 8.230 nan 0.000 0.427 20 D N 3.084 123.339 120.400 -0.241 0.000 2.255 20 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 20 D C 0.132 176.586 176.300 0.256 0.000 1.078 20 D CA -0.137 53.882 54.000 0.030 0.000 0.896 20 D CB 1.789 42.621 40.800 0.054 0.000 1.194 20 D HN 0.167 nan 8.370 nan 0.000 0.429 21 I N 1.299 122.051 120.570 0.302 0.000 2.331 21 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 21 I C -1.797 174.476 176.117 0.260 0.000 0.998 21 I CA -1.903 59.596 61.300 0.331 0.000 1.267 21 I CB 0.384 38.465 38.000 0.135 0.000 1.386 21 I HN 0.046 nan 8.210 nan 0.000 0.476 22 P HA -0.093 nan 4.420 nan 0.000 0.215 22 P C 0.563 177.959 177.300 0.161 0.000 1.165 22 P CA 0.645 63.839 63.100 0.157 0.000 0.840 22 P CB 0.007 31.771 31.700 0.107 0.000 0.556 23 S N -0.439 115.336 115.700 0.124 0.000 3.613 23 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 23 S C -0.040 174.652 174.600 0.154 0.000 1.261 23 S CA 0.032 58.295 58.200 0.105 0.000 1.143 23 S CB -1.858 61.382 63.200 0.066 0.000 1.315 23 S HN 0.184 nan 8.310 nan 0.000 0.450 24 F N 2.463 122.429 119.950 0.027 0.000 2.436 24 F HA 0.448 4.975 4.527 -0.000 0.000 0.340 24 F C -0.171 175.640 175.800 0.018 0.000 1.113 24 F CA -0.986 57.026 58.000 0.020 0.000 1.022 24 F CB 1.036 40.052 39.000 0.027 0.000 1.128 24 F HN 0.133 nan 8.300 nan 0.000 0.466 25 Q N 6.335 125.637 119.800 -0.831 0.000 2.340 25 Q HA 0.405 4.745 4.340 -0.000 0.000 0.268 25 Q C -0.806 174.638 176.000 -0.926 0.000 1.031 25 Q CA -1.161 54.253 55.803 -0.647 0.000 0.804 25 Q CB 2.523 31.076 28.738 -0.308 0.000 1.286 25 Q HN 0.540 nan 8.270 nan 0.000 0.448 26 M N 2.478 121.722 119.600 -0.594 0.000 2.200 26 M HA 0.241 4.721 4.480 -0.000 0.000 0.355 26 M C -0.112 176.076 176.300 -0.187 0.000 1.283 26 M CA 0.607 55.693 55.300 -0.357 0.000 1.124 26 M CB 0.701 33.212 32.600 -0.148 0.000 1.625 26 M HN 0.939 nan 8.290 nan 0.000 0.463 27 S N 2.645 118.287 115.700 -0.096 0.000 3.379 27 S HA 0.491 4.961 4.470 -0.000 0.000 0.273 27 S C 0.177 174.796 174.600 0.032 0.000 1.027 27 S CA -0.623 57.556 58.200 -0.036 0.000 1.098 27 S CB 1.081 64.260 63.200 -0.035 0.000 1.317 27 S HN 0.612 nan 8.310 nan 0.000 0.715 28 D N -0.211 120.216 120.400 0.045 0.000 2.479 28 D HA 0.291 4.931 4.640 -0.000 0.000 0.216 28 D C 0.111 176.460 176.300 0.082 0.000 1.110 28 D CA 0.052 54.096 54.000 0.073 0.000 0.841 28 D CB 0.217 41.047 40.800 0.050 0.000 1.040 28 D HN 0.331 nan 8.370 nan 0.000 0.505 29 D N 0.181 120.624 120.400 0.071 0.000 2.349 29 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 29 D C 0.239 176.604 176.300 0.108 0.000 1.029 29 D CA 0.302 54.346 54.000 0.074 0.000 0.879 29 D CB 0.377 41.211 40.800 0.057 0.000 0.906 29 D HN 0.220 nan 8.370 nan 0.000 0.528 30 I N 1.142 121.803 120.570 0.151 0.000 2.396 30 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 30 I C 1.197 177.434 176.117 0.199 0.000 1.056 30 I CA 0.220 61.650 61.300 0.217 0.000 1.365 30 I CB 1.380 39.572 38.000 0.321 0.000 1.407 30 I HN -0.165 nan 8.210 nan 0.000 0.509 31 D N 3.649 124.127 120.400 0.130 0.000 2.626 31 D HA -0.004 4.636 4.640 -0.000 0.000 0.274 31 D C -0.052 176.210 176.300 -0.064 0.000 1.045 31 D CA 0.485 54.494 54.000 0.016 0.000 0.925 31 D CB 0.638 41.454 40.800 0.026 0.000 1.260 31 D HN 0.442 nan 8.370 nan 0.000 0.490 32 D N 0.321 120.756 120.400 0.058 0.000 2.593 32 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 32 D C -1.025 175.306 176.300 0.050 0.000 1.140 32 D CA -0.473 53.559 54.000 0.053 0.000 0.855 32 D CB 1.181 42.089 40.800 0.179 0.000 1.267 32 D HN 0.115 nan 8.370 nan 0.000 0.532 33 I N 3.627 124.250 120.570 0.088 0.000 2.390 33 I HA 0.255 4.425 4.170 -0.000 0.000 0.283 33 I C 0.272 176.386 176.117 -0.006 0.000 1.016 33 I CA -0.655 60.662 61.300 0.027 0.000 1.151 33 I CB 1.313 39.443 38.000 0.217 0.000 1.293 33 I HN 0.022 nan 8.210 nan 0.000 0.458 34 K N 5.739 126.041 120.400 -0.162 0.000 2.274 34 K HA 0.388 4.708 4.320 -0.000 0.000 0.262 34 K C -1.679 174.804 176.600 -0.195 0.000 0.961 34 K CA -0.576 55.663 56.287 -0.081 0.000 0.833 34 K CB 1.705 34.178 32.500 -0.045 0.000 1.102 34 K HN 0.444 nan 8.250 nan 0.000 0.436 35 W N 2.930 124.251 121.300 0.034 0.000 2.336 35 W HA 0.258 4.918 4.660 -0.000 0.000 0.315 35 W C -0.024 176.512 176.519 0.027 0.000 1.016 35 W CA -0.490 56.874 57.345 0.031 0.000 1.318 35 W CB 1.350 30.814 29.460 0.006 0.000 1.247 35 W HN 0.446 nan 8.180 nan 0.000 0.414 36 E N 2.435 122.796 120.200 0.268 0.000 2.195 36 E HA 0.249 4.599 4.350 -0.000 0.000 0.271 36 E C -0.671 175.998 176.600 0.116 0.000 0.923 36 E CA -0.906 55.584 56.400 0.149 0.000 0.790 36 E CB 1.377 31.119 29.700 0.071 0.000 1.155 36 E HN 0.169 nan 8.360 nan 0.000 0.402 37 K N 3.455 123.855 120.400 0.000 0.000 2.290 37 K HA 0.150 4.470 4.320 -0.000 0.000 0.250 37 K C 0.393 176.911 176.600 -0.136 0.000 1.092 37 K CA -0.069 56.114 56.287 -0.173 0.000 1.006 37 K CB 0.353 32.745 32.500 -0.181 0.000 1.549 37 K HN 0.620 nan 8.250 nan 0.000 0.436 38 T N 1.231 115.712 114.554 -0.121 0.000 2.176 38 T HA -0.334 4.016 4.350 -0.000 0.000 0.197 38 T C 1.515 176.173 174.700 -0.070 0.000 1.683 38 T CA 2.244 64.297 62.100 -0.077 0.000 1.094 38 T CB -0.527 68.297 68.868 -0.074 0.000 0.846 38 T HN 0.683 nan 8.240 nan 0.000 0.404 39 S N 1.443 117.094 115.700 -0.082 0.000 2.369 39 S HA -0.253 4.217 4.470 -0.000 0.000 0.299 39 S C 1.591 176.169 174.600 -0.038 0.000 1.123 39 S CA 2.034 60.199 58.200 -0.057 0.000 1.430 39 S CB -0.953 62.208 63.200 -0.065 0.000 1.297 39 S HN 0.549 nan 8.310 nan 0.000 0.463 40 D N 1.543 121.920 120.400 -0.037 0.000 2.371 40 D HA 0.053 4.693 4.640 -0.000 0.000 0.234 40 D C -0.117 176.177 176.300 -0.010 0.000 1.049 40 D CA 0.254 54.245 54.000 -0.016 0.000 0.907 40 D CB -0.200 40.597 40.800 -0.005 0.000 0.891 40 D HN 0.389 nan 8.370 nan 0.000 0.531 41 K N 0.469 120.859 120.400 -0.018 0.000 5.230 41 K HA -0.246 4.074 4.320 -0.000 0.000 0.331 41 K C -0.157 176.445 176.600 0.004 0.000 0.863 41 K CA 0.639 56.921 56.287 -0.009 0.000 1.030 41 K CB -0.612 31.884 32.500 -0.006 0.000 1.845 41 K HN 0.111 nan 8.250 nan 0.000 0.404 42 K N 1.598 122.004 120.400 0.010 0.000 2.610 42 K HA 0.126 4.446 4.320 -0.000 0.000 0.267 42 K C -1.480 175.150 176.600 0.050 0.000 0.943 42 K CA -0.856 55.450 56.287 0.032 0.000 0.862 42 K CB 0.958 33.482 32.500 0.041 0.000 1.376 42 K HN 0.277 nan 8.250 nan 0.000 0.412 43 K N 4.539 124.989 120.400 0.083 0.000 2.185 43 K HA 0.371 4.691 4.320 -0.000 0.000 0.271 43 K C 0.552 177.266 176.600 0.189 0.000 1.013 43 K CA -0.292 56.077 56.287 0.136 0.000 0.943 43 K CB 0.805 33.389 32.500 0.141 0.000 0.998 43 K HN 0.622 nan 8.250 nan 0.000 0.468 44 I N -1.905 118.727 120.570 0.103 0.000 3.883 44 I HA 0.301 4.471 4.170 -0.000 0.000 0.305 44 I C 0.321 176.383 176.117 -0.092 0.000 1.247 44 I CA -0.549 60.678 61.300 -0.123 0.000 1.350 44 I CB 0.602 38.224 38.000 -0.629 0.000 1.194 44 I HN 0.549 nan 8.210 nan 0.000 0.441 45 A N 1.566 124.453 122.820 0.112 0.000 2.455 45 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 45 A C -0.994 176.828 177.584 0.396 0.000 1.040 45 A CA -0.316 51.843 52.037 0.204 0.000 0.697 45 A CB 1.789 20.849 19.000 0.099 0.000 1.265 45 A HN 0.354 nan 8.150 nan 0.000 0.407 46 Q N 1.720 121.777 119.800 0.429 0.000 2.280 46 Q HA 0.509 4.849 4.340 -0.000 0.000 0.259 46 Q C -2.256 173.941 176.000 0.327 0.000 0.964 46 Q CA -0.532 55.475 55.803 0.340 0.000 0.844 46 Q CB 1.445 30.331 28.738 0.247 0.000 1.334 46 Q HN 0.863 nan 8.270 nan 0.000 0.423 47 F N 4.500 124.545 119.950 0.158 0.000 2.391 47 F HA 0.573 5.100 4.527 -0.000 0.000 0.359 47 F C -1.052 174.809 175.800 0.101 0.000 1.122 47 F CA -0.531 57.547 58.000 0.130 0.000 1.120 47 F CB 0.885 39.961 39.000 0.126 0.000 1.142 47 F HN 0.448 nan 8.300 nan 0.000 0.483 48 R N 6.315 126.433 120.500 -0.637 0.000 2.310 48 R HA 0.163 4.503 4.340 -0.000 0.000 0.316 48 R C 1.004 176.824 176.300 -0.801 0.000 1.004 48 R CA -0.469 55.266 56.100 -0.607 0.000 0.900 48 R CB 1.466 31.626 30.300 -0.233 0.000 1.152 48 R HN 0.968 nan 8.270 nan 0.000 0.513 49 K N 2.205 122.003 120.400 -1.003 0.000 2.200 49 K HA -0.309 4.011 4.320 -0.000 0.000 0.206 49 K C -0.401 176.091 176.600 -0.180 0.000 0.782 49 K CA 2.370 58.368 56.287 -0.482 0.000 1.047 49 K CB 0.013 32.416 32.500 -0.162 0.000 0.989 49 K HN 0.572 nan 8.250 nan 0.000 0.595 50 E N -0.893 119.237 120.200 -0.117 0.000 3.132 50 E HA 0.243 4.593 4.350 -0.000 0.000 0.241 50 E C -1.067 175.515 176.600 -0.030 0.000 1.196 50 E CA -0.167 56.218 56.400 -0.024 0.000 0.869 50 E CB 1.405 31.112 29.700 0.011 0.000 1.387 50 E HN 0.225 nan 8.360 nan 0.000 0.393 51 K N 1.631 122.012 120.400 -0.030 0.000 2.850 51 K HA 0.062 4.382 4.320 -0.000 0.000 0.175 51 K C -0.642 175.974 176.600 0.027 0.000 1.137 51 K CA -0.125 56.155 56.287 -0.012 0.000 1.125 51 K CB 0.410 32.885 32.500 -0.041 0.000 0.766 51 K HN 0.255 nan 8.250 nan 0.000 0.438 52 E N -0.164 120.070 120.200 0.056 0.000 9.216 52 E HA -0.155 4.195 4.350 -0.000 0.000 0.459 52 E C -0.943 175.744 176.600 0.145 0.000 1.406 52 E CA 1.364 57.827 56.400 0.105 0.000 2.442 52 E CB -0.410 29.345 29.700 0.092 0.000 1.033 52 E HN 0.305 nan 8.360 nan 0.000 0.376 53 T N 1.110 115.774 114.554 0.183 0.000 2.907 53 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 53 T C -0.286 174.562 174.700 0.246 0.000 1.004 53 T CA -0.432 61.808 62.100 0.233 0.000 1.063 53 T CB 0.573 69.568 68.868 0.211 0.000 0.992 53 T HN 0.350 nan 8.240 nan 0.000 0.483 54 F N 2.732 122.744 119.950 0.102 0.000 2.529 54 F HA 0.612 5.139 4.527 -0.000 0.000 0.320 54 F C -0.938 174.913 175.800 0.084 0.000 1.118 54 F CA -1.019 57.029 58.000 0.079 0.000 0.915 54 F CB 1.287 40.325 39.000 0.063 0.000 1.161 54 F HN 0.539 nan 8.300 nan 0.000 0.445 55 K N 4.875 124.773 120.400 -0.837 0.000 2.601 55 K HA 0.259 4.578 4.320 -0.000 0.000 0.249 55 K C 0.028 176.158 176.600 -0.783 0.000 0.966 55 K CA -0.737 55.145 56.287 -0.674 0.000 0.827 55 K CB 2.110 34.480 32.500 -0.217 0.000 1.178 55 K HN 0.738 nan 8.250 nan 0.000 0.437 56 E N 2.854 122.606 120.200 -0.746 0.000 2.033 56 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 56 E C -0.429 176.126 176.600 -0.075 0.000 1.011 56 E CA 1.539 57.751 56.400 -0.313 0.000 0.815 56 E CB 0.331 29.995 29.700 -0.061 0.000 0.755 56 E HN 0.573 nan 8.360 nan 0.000 0.451 57 K N -0.066 120.383 120.400 0.082 0.000 2.318 57 K HA 0.110 4.430 4.320 -0.000 0.000 0.249 57 K C -0.011 176.600 176.600 0.020 0.000 0.942 57 K CA 0.146 56.474 56.287 0.067 0.000 0.808 57 K CB 1.583 34.129 32.500 0.078 0.000 1.189 57 K HN -0.019 nan 8.250 nan 0.000 0.428 58 D N 0.248 120.626 120.400 -0.036 0.000 2.351 58 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 58 D C 0.619 176.845 176.300 -0.123 0.000 0.968 58 D CA 1.243 55.210 54.000 -0.055 0.000 0.899 58 D CB 0.027 40.806 40.800 -0.036 0.000 0.907 58 D HN 0.475 nan 8.370 nan 0.000 0.514 59 T N -0.987 113.433 114.554 -0.223 0.000 2.897 59 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 59 T C -0.143 174.209 174.700 -0.579 0.000 1.084 59 T CA 0.981 62.813 62.100 -0.446 0.000 1.123 59 T CB -0.345 68.135 68.868 -0.647 0.000 0.865 59 T HN 0.264 nan 8.240 nan 0.000 0.496 60 Y N 0.395 120.610 120.300 -0.142 0.000 2.487 60 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 60 Y C 0.268 176.069 175.900 -0.166 0.000 1.076 60 Y CA -1.678 56.314 58.100 -0.179 0.000 1.115 60 Y CB 1.275 39.633 38.460 -0.170 0.000 1.235 60 Y HN -0.070 nan 8.280 nan 0.000 0.468 61 E N 1.737 121.924 120.200 -0.022 0.000 2.311 61 E HA 0.307 4.657 4.350 -0.000 0.000 0.281 61 E C -2.013 174.546 176.600 -0.070 0.000 0.905 61 E CA -0.883 55.487 56.400 -0.050 0.000 0.778 61 E CB 1.522 31.179 29.700 -0.073 0.000 1.240 61 E HN 0.481 nan 8.360 nan 0.000 0.410 62 L N 4.837 126.046 121.223 -0.023 0.000 2.410 62 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 62 L C -0.668 176.193 176.870 -0.015 0.000 1.152 62 L CA 0.371 55.214 54.840 0.005 0.000 0.855 62 L CB 0.546 42.654 42.059 0.082 0.000 1.129 62 L HN 0.574 nan 8.230 nan 0.000 0.463 63 L N 4.538 125.751 121.223 -0.016 0.000 2.334 63 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 63 L C 0.462 177.331 176.870 -0.003 0.000 1.013 63 L CA -1.206 53.621 54.840 -0.022 0.000 0.816 63 L CB 1.480 43.514 42.059 -0.041 0.000 1.278 63 L HN 0.455 nan 8.230 nan 0.000 0.431 64 K N 3.238 123.627 120.400 -0.018 0.000 2.036 64 K HA -0.104 4.216 4.320 -0.000 0.000 0.246 64 K C -0.361 176.253 176.600 0.024 0.000 1.189 64 K CA 0.519 56.794 56.287 -0.020 0.000 1.255 64 K CB -0.386 32.100 32.500 -0.024 0.000 0.909 64 K HN 0.528 nan 8.250 nan 0.000 0.382 65 N N -0.153 118.589 118.700 0.070 0.000 2.542 65 N HA -0.060 4.680 4.740 -0.000 0.000 0.218 65 N C 0.394 176.075 175.510 0.285 0.000 1.607 65 N CA 0.764 53.928 53.050 0.189 0.000 3.190 65 N CB -0.442 38.142 38.487 0.161 0.000 1.504 65 N HN 0.623 nan 8.380 nan 0.000 1.106 66 G N 0.419 109.330 108.800 0.185 0.000 2.160 66 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.251 66 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.251 66 G C 0.300 175.450 174.900 0.418 0.000 1.008 66 G CA 0.938 46.175 45.100 0.228 0.000 0.724 66 G HN 0.856 nan 8.290 nan 0.000 0.514 67 A N -0.254 122.732 122.820 0.276 0.000 2.322 67 A HA 0.751 5.071 4.320 -0.000 0.000 0.269 67 A C 0.445 177.973 177.584 -0.093 0.000 1.094 67 A CA -0.344 51.822 52.037 0.214 0.000 0.807 67 A CB 0.869 19.901 19.000 0.053 0.000 1.047 67 A HN 0.967 nan 8.150 nan 0.000 0.487 68 L N 1.525 122.355 121.223 -0.656 0.000 2.295 68 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 68 L C -0.107 176.397 176.870 -0.610 0.000 1.035 68 L CA -0.321 53.905 54.840 -1.024 0.000 0.806 68 L CB 1.353 42.133 42.059 -2.132 0.000 1.214 68 L HN 0.828 nan 8.230 nan 0.000 0.426 69 K N 6.114 126.284 120.400 -0.385 0.000 2.394 69 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 69 K C -1.071 175.380 176.600 -0.249 0.000 0.967 69 K CA -0.563 55.551 56.287 -0.288 0.000 0.855 69 K CB 1.156 33.530 32.500 -0.210 0.000 1.101 69 K HN 0.571 nan 8.250 nan 0.000 0.433 70 I N 5.183 125.583 120.570 -0.283 0.000 2.307 70 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 70 I C 0.068 175.982 176.117 -0.338 0.000 1.054 70 I CA -0.704 60.415 61.300 -0.301 0.000 1.218 70 I CB 0.989 38.837 38.000 -0.253 0.000 1.398 70 I HN 0.387 nan 8.210 nan 0.000 0.475 71 K N 5.160 125.291 120.400 -0.448 0.000 2.355 71 K HA 0.122 4.442 4.320 -0.000 0.000 0.270 71 K C 0.186 176.403 176.600 -0.639 0.000 1.003 71 K CA -0.391 55.499 56.287 -0.661 0.000 0.957 71 K CB 0.263 32.209 32.500 -0.924 0.000 0.939 71 K HN 0.566 nan 8.250 nan 0.000 0.482 72 H N 1.001 120.005 119.070 -0.111 0.000 2.099 72 H HA -0.234 4.322 4.556 -0.000 0.000 0.310 72 H C -0.040 175.236 175.328 -0.086 0.000 0.858 72 H CA 0.017 56.013 56.048 -0.086 0.000 1.024 72 H CB -1.865 27.851 29.762 -0.077 0.000 1.578 72 H HN 0.438 nan 8.280 nan 0.000 0.302 73 L N 1.125 122.335 121.223 -0.021 0.000 2.535 73 L HA -0.097 4.243 4.340 -0.000 0.000 0.301 73 L C 1.276 178.155 176.870 0.015 0.000 1.275 73 L CA 1.189 56.015 54.840 -0.023 0.000 0.843 73 L CB 0.219 42.268 42.059 -0.017 0.000 1.094 73 L HN 0.529 nan 8.230 nan 0.000 0.532 74 K N -0.531 119.879 120.400 0.017 0.000 2.250 74 K HA 0.369 4.689 4.320 -0.000 0.000 0.261 74 K C 0.690 177.311 176.600 0.036 0.000 1.047 74 K CA -0.358 55.944 56.287 0.025 0.000 0.884 74 K CB 1.228 33.740 32.500 0.020 0.000 1.476 74 K HN 0.535 nan 8.250 nan 0.000 0.445 75 T N -1.279 113.295 114.554 0.034 0.000 2.942 75 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 75 T C 0.724 175.450 174.700 0.043 0.000 1.062 75 T CA 1.488 63.611 62.100 0.038 0.000 1.139 75 T CB -0.301 68.585 68.868 0.030 0.000 0.883 75 T HN 0.483 nan 8.240 nan 0.000 0.468 76 D N 1.299 121.725 120.400 0.044 0.000 2.348 76 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 76 D C 0.902 177.250 176.300 0.080 0.000 0.998 76 D CA 0.236 54.266 54.000 0.050 0.000 0.873 76 D CB -0.090 40.736 40.800 0.044 0.000 0.925 76 D HN 0.198 nan 8.370 nan 0.000 0.524 77 D N 0.537 120.994 120.400 0.095 0.000 2.338 77 D HA -0.039 4.601 4.640 -0.000 0.000 0.239 77 D C 0.091 176.520 176.300 0.214 0.000 1.095 77 D CA 0.315 54.413 54.000 0.163 0.000 0.888 77 D CB -0.145 40.709 40.800 0.090 0.000 0.899 77 D HN 0.276 nan 8.370 nan 0.000 0.525 78 Q N 0.973 120.857 119.800 0.140 0.000 2.372 78 Q HA 0.337 4.677 4.340 -0.000 0.000 0.259 78 Q C -1.037 175.017 176.000 0.090 0.000 0.993 78 Q CA -0.411 55.469 55.803 0.130 0.000 0.854 78 Q CB 0.955 29.732 28.738 0.065 0.000 1.231 78 Q HN -0.145 nan 8.270 nan 0.000 0.462 79 D N 2.793 123.267 120.400 0.124 0.000 3.145 79 D HA 0.372 5.012 4.640 -0.000 0.000 0.345 79 D C -1.358 174.904 176.300 -0.065 0.000 1.391 79 D CA -0.491 53.457 54.000 -0.086 0.000 0.930 79 D CB 1.104 41.704 40.800 -0.334 0.000 1.451 79 D HN 0.580 nan 8.370 nan 0.000 0.555 80 I N 2.286 122.741 120.570 -0.190 0.000 2.359 80 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 80 I C -0.760 175.284 176.117 -0.123 0.000 1.018 80 I CA -0.535 60.738 61.300 -0.046 0.000 1.173 80 I CB 0.620 38.601 38.000 -0.031 0.000 1.326 80 I HN 0.168 nan 8.210 nan 0.000 0.462 81 Y N 5.752 126.144 120.300 0.154 0.000 2.320 81 Y HA 0.531 5.081 4.550 -0.000 0.000 0.324 81 Y C 0.307 176.377 175.900 0.283 0.000 1.190 81 Y CA -0.516 57.728 58.100 0.241 0.000 1.215 81 Y CB 1.085 39.728 38.460 0.305 0.000 1.221 81 Y HN 0.384 nan 8.280 nan 0.000 0.486 82 K N 1.420 122.050 120.400 0.382 0.000 2.477 82 K HA 0.761 5.081 4.320 -0.000 0.000 0.255 82 K C -2.083 174.515 176.600 -0.003 0.000 0.952 82 K CA -0.808 55.578 56.287 0.164 0.000 0.826 82 K CB 2.111 34.636 32.500 0.042 0.000 1.331 82 K HN 0.517 nan 8.250 nan 0.000 0.437 83 V N 0.823 120.569 119.914 -0.281 0.000 2.487 83 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 83 V C -0.581 175.223 176.094 -0.483 0.000 1.028 83 V CA -0.869 61.026 62.300 -0.675 0.000 0.860 83 V CB 1.504 32.705 31.823 -1.036 0.000 0.991 83 V HN 0.666 nan 8.190 nan 0.000 0.427 84 S N 4.895 120.307 115.700 -0.480 0.000 2.640 84 S HA 0.685 5.155 4.470 -0.000 0.000 0.320 84 S C -0.597 173.591 174.600 -0.688 0.000 1.097 84 S CA -0.276 57.609 58.200 -0.526 0.000 1.092 84 S CB 0.993 63.969 63.200 -0.373 0.000 0.988 84 S HN 0.682 nan 8.310 nan 0.000 0.470 85 I N 4.045 124.183 120.570 -0.720 0.000 2.406 85 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 85 I C -1.425 174.355 176.117 -0.562 0.000 0.999 85 I CA -0.573 60.400 61.300 -0.546 0.000 1.124 85 I CB 0.969 38.736 38.000 -0.388 0.000 1.289 85 I HN 0.532 nan 8.210 nan 0.000 0.441 86 Y N 4.065 124.357 120.300 -0.014 0.000 2.598 86 Y HA 0.451 5.001 4.550 -0.000 0.000 0.340 86 Y C -0.036 175.881 175.900 0.029 0.000 1.038 86 Y CA -1.216 56.883 58.100 -0.000 0.000 1.100 86 Y CB 0.913 39.361 38.460 -0.021 0.000 1.281 86 Y HN 0.542 nan 8.280 nan 0.000 0.488 87 D N -2.067 118.456 120.400 0.205 0.000 2.539 87 D HA 0.198 4.838 4.640 -0.000 0.000 0.276 87 D C 0.493 176.846 176.300 0.089 0.000 1.206 87 D CA -0.688 53.389 54.000 0.128 0.000 1.081 87 D CB -0.075 40.786 40.800 0.101 0.000 1.142 87 D HN 0.489 nan 8.370 nan 0.000 0.595 88 T N -2.099 112.492 114.554 0.060 0.000 3.227 88 T HA 0.038 4.388 4.350 -0.000 0.000 0.257 88 T C 1.089 175.799 174.700 0.017 0.000 1.162 88 T CA 0.466 62.584 62.100 0.031 0.000 1.051 88 T CB -0.185 68.700 68.868 0.028 0.000 0.953 88 T HN 0.355 nan 8.240 nan 0.000 0.535 89 K N -0.096 120.318 120.400 0.023 0.000 2.402 89 K HA 0.377 4.697 4.320 -0.000 0.000 0.203 89 K C 1.443 178.035 176.600 -0.014 0.000 1.077 89 K CA 0.356 56.647 56.287 0.006 0.000 1.051 89 K CB 0.557 33.065 32.500 0.014 0.000 0.907 89 K HN 0.296 nan 8.250 nan 0.000 0.554 90 G N 1.646 110.438 108.800 -0.014 0.000 2.157 90 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 90 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 90 G C -0.132 174.730 174.900 -0.064 0.000 0.982 90 G CA 0.031 45.076 45.100 -0.092 0.000 0.650 90 G HN 0.187 nan 8.290 nan 0.000 0.527 91 K N -0.003 120.429 120.400 0.052 0.000 2.138 91 K HA 0.320 4.640 4.320 -0.000 0.000 0.251 91 K C -0.111 176.658 176.600 0.282 0.000 1.015 91 K CA -0.609 55.742 56.287 0.107 0.000 0.917 91 K CB 0.296 32.843 32.500 0.078 0.000 1.021 91 K HN 0.079 nan 8.250 nan 0.000 0.485 92 N N 1.607 120.457 118.700 0.249 0.000 2.462 92 N HA 0.066 4.806 4.740 -0.000 0.000 0.242 92 N C 0.606 176.159 175.510 0.071 0.000 1.010 92 N CA -0.112 53.083 53.050 0.242 0.000 0.939 92 N CB 1.104 39.718 38.487 0.212 0.000 1.127 92 N HN 0.267 nan 8.380 nan 0.000 0.509 93 V N 3.678 123.605 119.914 0.023 0.000 2.358 93 V HA -0.013 4.107 4.120 -0.000 0.000 0.246 93 V C 1.039 177.124 176.094 -0.015 0.000 1.047 93 V CA 1.242 63.559 62.300 0.028 0.000 1.035 93 V CB -0.875 30.994 31.823 0.078 0.000 0.658 93 V HN 0.710 nan 8.190 nan 0.000 0.452 94 L N -1.916 119.242 121.223 -0.108 0.000 2.700 94 L HA 0.608 4.948 4.340 -0.000 0.000 0.255 94 L C -1.324 175.414 176.870 -0.221 0.000 0.933 94 L CA -0.653 54.109 54.840 -0.129 0.000 0.920 94 L CB 2.204 44.206 42.059 -0.095 0.000 1.472 94 L HN -0.034 nan 8.230 nan 0.000 0.426 95 E N 3.183 123.274 120.200 -0.182 0.000 2.267 95 E HA 0.445 4.795 4.350 -0.000 0.000 0.248 95 E C -1.443 175.040 176.600 -0.195 0.000 0.899 95 E CA -0.628 55.650 56.400 -0.203 0.000 0.764 95 E CB 1.470 31.085 29.700 -0.141 0.000 1.227 95 E HN 0.561 nan 8.360 nan 0.000 0.421 96 K N 3.310 123.559 120.400 -0.252 0.000 2.295 96 K HA 0.613 4.933 4.320 -0.000 0.000 0.239 96 K C -0.625 175.788 176.600 -0.311 0.000 0.991 96 K CA -0.925 55.181 56.287 -0.302 0.000 0.845 96 K CB 1.638 33.901 32.500 -0.395 0.000 1.197 96 K HN 0.454 nan 8.250 nan 0.000 0.441 97 I N 1.776 122.122 120.570 -0.374 0.000 2.582 97 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 97 I C -1.111 174.809 176.117 -0.328 0.000 1.066 97 I CA -0.734 60.435 61.300 -0.218 0.000 1.053 97 I CB 1.367 39.309 38.000 -0.095 0.000 1.241 97 I HN 0.376 nan 8.210 nan 0.000 0.421 98 F N 3.017 123.046 119.950 0.132 0.000 2.492 98 F HA 0.377 4.904 4.527 -0.000 0.000 0.327 98 F C 0.206 176.078 175.800 0.120 0.000 1.079 98 F CA -0.622 57.449 58.000 0.118 0.000 0.967 98 F CB 1.353 40.441 39.000 0.148 0.000 1.169 98 F HN 0.307 nan 8.300 nan 0.000 0.472 99 D N 3.175 123.699 120.400 0.208 0.000 2.479 99 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 99 D C -1.089 175.214 176.300 0.004 0.000 1.119 99 D CA -0.477 53.575 54.000 0.087 0.000 0.922 99 D CB 0.713 41.499 40.800 -0.024 0.000 1.014 99 D HN 0.291 nan 8.370 nan 0.000 0.510 100 L N 3.379 124.670 121.223 0.113 0.000 2.456 100 L HA 0.228 4.568 4.340 -0.000 0.000 0.277 100 L C -0.280 176.548 176.870 -0.070 0.000 1.124 100 L CA 0.444 55.291 54.840 0.011 0.000 0.880 100 L CB 0.046 42.162 42.059 0.096 0.000 1.192 100 L HN 0.140 nan 8.230 nan 0.000 0.463 101 K N 7.122 127.371 120.400 -0.252 0.000 2.527 101 K HA 0.379 4.699 4.320 -0.000 0.000 0.240 101 K C -0.597 175.960 176.600 -0.072 0.000 0.989 101 K CA -0.503 55.601 56.287 -0.306 0.000 0.985 101 K CB 0.959 32.945 32.500 -0.857 0.000 1.221 101 K HN 0.694 nan 8.250 nan 0.000 0.458 102 I N -0.757 119.842 120.570 0.050 0.000 2.575 102 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 102 I C -0.034 176.203 176.117 0.200 0.000 1.085 102 I CA -0.248 61.130 61.300 0.129 0.000 1.403 102 I CB 0.878 38.925 38.000 0.078 0.000 1.409 102 I HN 0.527 nan 8.210 nan 0.000 0.557 103 Q N 3.953 123.887 119.800 0.222 0.000 2.306 103 Q HA 0.463 4.803 4.340 -0.000 0.000 0.269 103 Q C -1.308 174.752 176.000 0.101 0.000 1.053 103 Q CA -0.847 55.070 55.803 0.189 0.000 0.879 103 Q CB 1.818 30.668 28.738 0.186 0.000 1.344 103 Q HN 0.793 nan 8.270 nan 0.000 0.464 104 E N 2.308 122.550 120.200 0.071 0.000 2.183 104 E HA 0.286 4.636 4.350 -0.000 0.000 0.250 104 E C -0.917 175.697 176.600 0.023 0.000 0.901 104 E CA -0.402 56.023 56.400 0.043 0.000 0.741 104 E CB 1.236 30.959 29.700 0.039 0.000 1.182 104 E HN 0.429 nan 8.360 nan 0.000 0.425 105 R N 0.000 120.510 120.500 0.016 0.000 2.786 105 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 105 R CA 0.000 56.101 56.100 0.001 0.000 0.921 105 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535