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 1prt_1_L DATA FIRST_RESID 2 DATA SEQUENCE LPTHLYKNFT VQELALKLKG KNQEFcLTAF MSGRSLVRAc LSDAGHEHDT DATA SEQUENCE WFDTMLGFAI SAYALKSRIA LTVEDSPYPG TPGDLLELQI cPLNGYcE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.832 176.870 -0.063 0.000 1.165 2 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 2 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 3 P HA 0.084 nan 4.420 nan 0.000 0.245 3 P C 0.350 177.490 177.300 -0.266 0.000 1.670 3 P CA 0.504 63.526 63.100 -0.129 0.000 1.146 3 P CB 0.070 31.766 31.700 -0.006 0.000 1.954 4 T N 1.889 116.279 114.554 -0.272 0.000 2.802 4 T HA 0.171 4.521 4.350 -0.000 0.000 0.305 4 T C 0.235 174.594 174.700 -0.569 0.000 1.053 4 T CA 0.145 62.106 62.100 -0.231 0.000 1.058 4 T CB 0.409 69.210 68.868 -0.111 0.000 0.988 4 T HN 0.361 nan 8.240 nan 0.000 0.539 5 H N -0.660 118.433 119.070 0.039 0.000 2.933 5 H HA 0.622 5.178 4.556 -0.000 0.000 0.310 5 H C -1.110 174.187 175.328 -0.053 0.000 1.351 5 H CA -0.716 55.305 56.048 -0.044 0.000 1.137 5 H CB 1.722 31.454 29.762 -0.050 0.000 1.853 5 H HN 0.393 nan 8.280 nan 0.000 0.539 6 L N 1.105 122.250 121.223 -0.130 0.000 2.482 6 L HA 0.413 4.753 4.340 -0.000 0.000 0.263 6 L C -1.850 174.832 176.870 -0.314 0.000 0.957 6 L CA -0.630 54.171 54.840 -0.064 0.000 0.836 6 L CB 1.790 43.850 42.059 0.002 0.000 1.324 6 L HN 0.456 nan 8.230 nan 0.000 0.406 7 Y N 3.384 123.746 120.300 0.103 0.000 2.326 7 Y HA 0.514 5.064 4.550 0.000 0.000 0.329 7 Y C -0.400 175.689 175.900 0.315 0.000 0.973 7 Y CA -0.809 57.411 58.100 0.200 0.000 1.162 7 Y CB 1.728 40.084 38.460 -0.173 0.000 1.147 7 Y HN 0.314 nan 8.280 nan 0.000 0.456 8 K N 2.064 122.726 120.400 0.436 0.000 2.156 8 K HA 0.353 4.673 4.320 -0.000 0.000 0.250 8 K C 0.022 176.758 176.600 0.228 0.000 0.955 8 K CA -0.853 55.605 56.287 0.284 0.000 0.855 8 K CB 0.965 33.559 32.500 0.157 0.000 1.101 8 K HN 0.720 nan 8.250 nan 0.000 0.434 9 N N 0.917 119.713 118.700 0.159 0.000 2.725 9 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 9 N C -1.024 174.453 175.510 -0.055 0.000 1.103 9 N CA 0.905 53.991 53.050 0.059 0.000 0.707 9 N CB -0.925 37.621 38.487 0.097 0.000 1.043 9 N HN 0.327 nan 8.380 nan 0.000 0.553 10 F N 0.652 120.621 119.950 0.031 0.000 2.397 10 F HA 0.297 4.824 4.527 -0.000 0.000 0.331 10 F C 1.384 177.187 175.800 0.005 0.000 1.090 10 F CA 0.075 58.077 58.000 0.004 0.000 1.065 10 F CB 1.357 40.384 39.000 0.046 0.000 1.184 10 F HN -0.269 nan 8.300 nan 0.000 0.499 11 T N 2.741 117.427 114.554 0.221 0.000 2.929 11 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 11 T C -0.773 174.039 174.700 0.187 0.000 1.014 11 T CA -0.666 61.528 62.100 0.157 0.000 1.051 11 T CB 1.384 70.341 68.868 0.147 0.000 1.028 11 T HN 0.266 nan 8.240 nan 0.000 0.485 12 V N 3.003 122.964 119.914 0.078 0.000 2.432 12 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 12 V C 0.857 176.978 176.094 0.046 0.000 1.046 12 V CA -0.278 62.071 62.300 0.082 0.000 0.945 12 V CB 1.006 32.879 31.823 0.082 0.000 0.992 12 V HN 0.901 nan 8.190 nan 0.000 0.471 13 Q N 2.082 121.947 119.800 0.107 0.000 2.442 13 Q HA 0.237 4.577 4.340 -0.000 0.000 0.228 13 Q C 0.040 176.122 176.000 0.136 0.000 0.902 13 Q CA 0.485 56.329 55.803 0.068 0.000 0.933 13 Q CB 0.904 29.645 28.738 0.004 0.000 1.071 13 Q HN 0.845 nan 8.270 nan 0.000 0.562 14 E N 0.652 120.938 120.200 0.143 0.000 2.248 14 E HA 0.460 4.810 4.350 -0.000 0.000 0.267 14 E C -1.643 175.042 176.600 0.141 0.000 0.877 14 E CA -0.621 55.854 56.400 0.126 0.000 0.759 14 E CB 2.457 32.192 29.700 0.057 0.000 1.182 14 E HN -0.119 nan 8.360 nan 0.000 0.418 15 L N 1.749 123.023 121.223 0.084 0.000 2.436 15 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 15 L C -1.847 175.025 176.870 0.004 0.000 0.974 15 L CA -0.526 54.344 54.840 0.051 0.000 0.826 15 L CB 1.813 43.835 42.059 -0.061 0.000 1.291 15 L HN 0.692 nan 8.230 nan 0.000 0.406 16 A N 4.533 127.393 122.820 0.066 0.000 2.491 16 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 16 A C -2.271 175.382 177.584 0.115 0.000 1.047 16 A CA -0.417 51.651 52.037 0.051 0.000 0.735 16 A CB 1.292 20.314 19.000 0.037 0.000 1.281 16 A HN 0.708 nan 8.150 nan 0.000 0.398 17 L N 2.228 123.499 121.223 0.080 0.000 2.280 17 L HA 0.749 5.089 4.340 -0.000 0.000 0.287 17 L C -0.157 176.771 176.870 0.097 0.000 1.023 17 L CA 0.180 55.099 54.840 0.132 0.000 0.819 17 L CB 0.454 42.557 42.059 0.075 0.000 1.212 17 L HN 0.776 nan 8.230 nan 0.000 0.420 18 K N 3.320 123.789 120.400 0.116 0.000 2.208 18 K HA 0.691 5.011 4.320 -0.000 0.000 0.241 18 K C -1.759 174.880 176.600 0.065 0.000 1.087 18 K CA -1.009 55.319 56.287 0.068 0.000 0.883 18 K CB 1.607 34.136 32.500 0.048 0.000 1.360 18 K HN 0.410 nan 8.250 nan 0.000 0.496 19 L N 1.168 122.411 121.223 0.034 0.000 2.362 19 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 19 L C -1.294 175.581 176.870 0.008 0.000 1.002 19 L CA -0.184 54.666 54.840 0.016 0.000 0.818 19 L CB 1.581 43.644 42.059 0.006 0.000 1.298 19 L HN 0.422 nan 8.230 nan 0.000 0.420 20 K N 3.679 124.077 120.400 -0.003 0.000 2.464 20 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 20 K C 0.630 177.221 176.600 -0.016 0.000 1.000 20 K CA 0.380 56.662 56.287 -0.008 0.000 0.951 20 K CB 0.457 32.952 32.500 -0.007 0.000 1.183 20 K HN 0.872 nan 8.250 nan 0.000 0.445 21 G N 4.019 112.810 108.800 -0.015 0.000 2.677 21 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.321 21 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.321 21 G C 0.203 175.093 174.900 -0.016 0.000 1.181 21 G CA 0.557 45.648 45.100 -0.016 0.000 0.965 21 G HN 0.529 nan 8.290 nan 0.000 0.548 22 K N 1.786 122.174 120.400 -0.019 0.000 2.758 22 K HA 0.438 4.758 4.320 -0.000 0.000 0.208 22 K C -0.514 176.068 176.600 -0.031 0.000 1.091 22 K CA 0.001 56.276 56.287 -0.020 0.000 1.059 22 K CB 0.112 32.602 32.500 -0.016 0.000 0.801 22 K HN 0.482 nan 8.250 nan 0.000 0.470 23 N N 0.181 118.858 118.700 -0.038 0.000 2.296 23 N HA 0.232 4.972 4.740 -0.000 0.000 0.294 23 N C -1.068 174.396 175.510 -0.077 0.000 1.033 23 N CA -0.786 52.225 53.050 -0.064 0.000 0.839 23 N CB 1.555 40.007 38.487 -0.059 0.000 1.395 23 N HN -0.026 nan 8.380 nan 0.000 0.479 24 Q N 1.113 120.827 119.800 -0.142 0.000 2.454 24 Q HA 0.224 4.564 4.340 -0.000 0.000 0.247 24 Q C -0.532 175.391 176.000 -0.128 0.000 1.028 24 Q CA 0.358 56.073 55.803 -0.146 0.000 0.910 24 Q CB 1.065 29.637 28.738 -0.277 0.000 1.276 24 Q HN 0.562 nan 8.270 nan 0.000 0.489 25 E N 0.988 121.265 120.200 0.128 0.000 2.401 25 E HA 0.294 4.644 4.350 -0.000 0.000 0.283 25 E C -1.923 174.961 176.600 0.473 0.000 1.053 25 E CA -0.374 56.219 56.400 0.321 0.000 0.842 25 E CB 1.101 30.874 29.700 0.122 0.000 1.222 25 E HN 0.466 nan 8.360 nan 0.000 0.429 26 F N 1.359 121.481 119.950 0.288 0.000 2.603 26 F HA 0.904 5.431 4.527 -0.000 0.000 0.317 26 F C -1.348 174.461 175.800 0.015 0.000 1.066 26 F CA -0.430 57.616 58.000 0.077 0.000 0.941 26 F CB 1.526 40.488 39.000 -0.064 0.000 1.291 26 F HN 0.518 nan 8.300 nan 0.000 0.472 27 c N 1.938 120.545 118.600 0.012 0.000 3.288 27 c HA 0.873 5.443 4.570 -0.000 0.000 0.318 27 c C -0.896 173.216 174.090 0.038 0.000 1.356 27 c CA -0.988 55.261 56.329 -0.133 0.000 1.359 27 c CB 1.386 43.854 42.510 -0.070 0.000 1.688 27 c HN 1.088 nan 8.230 nan 0.000 0.467 28 L N -1.184 120.029 121.223 -0.016 0.000 2.469 28 L HA 0.914 5.254 4.340 -0.000 0.000 0.256 28 L C -0.621 176.250 176.870 0.001 0.000 1.006 28 L CA -0.212 54.658 54.840 0.050 0.000 0.832 28 L CB 1.799 43.919 42.059 0.101 0.000 1.421 28 L HN 0.540 nan 8.230 nan 0.000 0.410 29 T N 1.761 116.335 114.554 0.034 0.000 2.842 29 T HA 0.782 5.132 4.350 -0.000 0.000 0.308 29 T C -0.164 174.572 174.700 0.060 0.000 1.041 29 T CA -0.174 61.936 62.100 0.017 0.000 0.964 29 T CB 1.067 69.955 68.868 0.032 0.000 0.972 29 T HN 0.932 nan 8.240 nan 0.000 0.460 30 A N 3.901 126.719 122.820 -0.002 0.000 2.328 30 A HA 0.783 5.103 4.320 -0.000 0.000 0.284 30 A C -0.656 177.077 177.584 0.248 0.000 1.160 30 A CA -0.539 51.539 52.037 0.069 0.000 0.818 30 A CB 0.061 18.977 19.000 -0.140 0.000 1.087 30 A HN 0.812 nan 8.150 nan 0.000 0.504 31 F N 2.434 122.563 119.950 0.299 0.000 2.565 31 F HA 0.755 5.282 4.527 0.000 0.000 0.313 31 F C -0.900 175.114 175.800 0.356 0.000 1.091 31 F CA -1.159 57.064 58.000 0.371 0.000 0.915 31 F CB 1.764 40.856 39.000 0.153 0.000 1.208 31 F HN 0.585 nan 8.300 nan 0.000 0.453 32 M N 5.024 124.170 119.600 -0.756 0.000 2.327 32 M HA 0.275 4.755 4.480 -0.000 0.000 0.298 32 M C 0.554 176.129 176.300 -1.208 0.000 1.065 32 M CA -0.493 54.073 55.300 -1.223 0.000 0.916 32 M CB 2.251 33.987 32.600 -1.439 0.000 1.630 32 M HN 0.934 nan 8.290 nan 0.000 0.442 33 S N 3.101 118.187 115.700 -1.024 0.000 2.393 33 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 33 S C 1.436 175.941 174.600 -0.157 0.000 1.061 33 S CA 2.633 60.589 58.200 -0.405 0.000 1.129 33 S CB -0.642 62.459 63.200 -0.165 0.000 1.011 33 S HN 1.027 nan 8.310 nan 0.000 0.436 34 G N 2.287 110.984 108.800 -0.172 0.000 2.625 34 G HA2 0.057 4.017 3.960 -0.000 0.000 0.214 34 G HA3 0.057 4.017 3.960 -0.000 0.000 0.214 34 G C 0.707 175.597 174.900 -0.017 0.000 1.132 34 G CA 0.683 45.740 45.100 -0.071 0.000 0.782 34 G HN 0.756 nan 8.290 nan 0.000 0.538 35 R N -1.209 119.286 120.500 -0.008 0.000 3.519 35 R HA 0.448 4.788 4.340 -0.000 0.000 0.258 35 R C 0.331 176.741 176.300 0.184 0.000 1.147 35 R CA 0.142 56.300 56.100 0.097 0.000 0.950 35 R CB -0.419 29.961 30.300 0.134 0.000 1.538 35 R HN 0.100 nan 8.270 nan 0.000 0.427 36 S N 0.503 116.321 115.700 0.196 0.000 2.632 36 S HA 0.337 4.807 4.470 -0.000 0.000 0.254 36 S C 0.543 175.291 174.600 0.247 0.000 1.291 36 S CA -0.607 57.706 58.200 0.187 0.000 0.974 36 S CB 0.062 63.330 63.200 0.113 0.000 1.016 36 S HN 0.377 nan 8.310 nan 0.000 0.579 37 L N 0.775 122.082 121.223 0.141 0.000 2.307 37 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 37 L C -1.009 175.805 176.870 -0.095 0.000 1.023 37 L CA -1.072 53.827 54.840 0.098 0.000 0.810 37 L CB 1.696 43.802 42.059 0.078 0.000 1.231 37 L HN 0.425 nan 8.230 nan 0.000 0.423 38 V N 3.298 123.045 119.914 -0.278 0.000 2.370 38 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 38 V C -0.046 175.852 176.094 -0.326 0.000 1.029 38 V CA -0.580 61.410 62.300 -0.516 0.000 0.870 38 V CB 1.360 32.509 31.823 -1.125 0.000 0.984 38 V HN 0.644 nan 8.190 nan 0.000 0.451 39 R N 3.080 123.438 120.500 -0.236 0.000 2.387 39 R HA 0.815 5.155 4.340 -0.000 0.000 0.314 39 R C -0.414 175.799 176.300 -0.145 0.000 0.958 39 R CA 0.069 56.079 56.100 -0.150 0.000 0.846 39 R CB 1.885 32.133 30.300 -0.086 0.000 1.147 39 R HN 0.928 nan 8.270 nan 0.000 0.447 40 A N 1.943 124.676 122.820 -0.145 0.000 2.454 40 A HA 0.747 5.067 4.320 -0.000 0.000 0.302 40 A C -1.224 176.237 177.584 -0.204 0.000 1.079 40 A CA -0.642 51.307 52.037 -0.146 0.000 0.731 40 A CB 1.358 20.272 19.000 -0.142 0.000 1.299 40 A HN 0.754 nan 8.150 nan 0.000 0.413 41 c N 1.289 119.763 118.600 -0.209 0.000 2.481 41 c HA 0.621 5.191 4.570 -0.000 0.000 0.324 41 c C -0.456 173.460 174.090 -0.290 0.000 1.170 41 c CA -0.552 55.599 56.329 -0.295 0.000 1.361 41 c CB 0.660 43.085 42.510 -0.141 0.000 1.977 41 c HN 0.865 nan 8.230 nan 0.000 0.459 42 L N 3.101 124.000 121.223 -0.541 0.000 2.282 42 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 42 L C -0.173 176.779 176.870 0.137 0.000 1.033 42 L CA 0.462 55.140 54.840 -0.271 0.000 0.807 42 L CB 1.299 43.014 42.059 -0.573 0.000 1.209 42 L HN 0.791 nan 8.230 nan 0.000 0.423 43 S N 2.347 118.185 115.700 0.231 0.000 2.537 43 S HA 0.198 4.668 4.470 -0.000 0.000 0.301 43 S C -0.887 173.758 174.600 0.075 0.000 1.092 43 S CA -0.624 57.687 58.200 0.186 0.000 1.048 43 S CB 1.647 64.886 63.200 0.066 0.000 1.053 43 S HN 0.685 nan 8.310 nan 0.000 0.501 44 D N 1.777 121.954 120.400 -0.373 0.000 2.363 44 D HA 0.212 4.852 4.640 -0.000 0.000 0.263 44 D C 0.834 177.059 176.300 -0.124 0.000 1.258 44 D CA -0.259 53.456 54.000 -0.475 0.000 0.907 44 D CB 0.550 40.950 40.800 -0.667 0.000 1.107 44 D HN 0.542 nan 8.370 nan 0.000 0.495 45 A N 3.527 126.355 122.820 0.013 0.000 2.276 45 A HA 0.310 4.630 4.320 -0.000 0.000 0.205 45 A C 1.967 179.528 177.584 -0.037 0.000 1.234 45 A CA 0.885 52.932 52.037 0.016 0.000 0.797 45 A CB -0.956 18.088 19.000 0.074 0.000 0.769 45 A HN 1.070 nan 8.150 nan 0.000 0.491 46 G N -0.873 107.910 108.800 -0.028 0.000 3.078 46 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.227 46 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.227 46 G C 0.354 175.311 174.900 0.095 0.000 1.306 46 G CA 0.540 45.636 45.100 -0.006 0.000 0.841 46 G HN 0.788 nan 8.290 nan 0.000 0.530 47 H N 2.371 121.463 119.070 0.037 0.000 3.276 47 H HA 0.308 4.864 4.556 -0.000 0.000 0.247 47 H C 0.219 175.596 175.328 0.082 0.000 0.991 47 H CA -0.057 56.029 56.048 0.063 0.000 1.431 47 H CB 0.396 30.208 29.762 0.083 0.000 1.548 47 H HN 0.298 nan 8.280 nan 0.000 0.513 48 E N 3.881 124.189 120.200 0.181 0.000 2.029 48 E HA -0.025 4.325 4.350 -0.000 0.000 0.276 48 E C 0.468 177.182 176.600 0.191 0.000 1.163 48 E CA 0.560 57.042 56.400 0.137 0.000 0.909 48 E CB -0.153 29.601 29.700 0.089 0.000 1.046 48 E HN 0.799 nan 8.360 nan 0.000 0.406 49 H N 2.376 121.496 119.070 0.083 0.000 1.802 49 H HA -0.059 4.497 4.556 -0.000 0.000 0.116 49 H C -0.643 174.755 175.328 0.116 0.000 0.933 49 H CA -0.181 55.910 56.048 0.072 0.000 0.417 49 H CB 0.061 29.841 29.762 0.030 0.000 0.318 49 H HN 0.376 nan 8.280 nan 0.000 0.213 50 D N 3.095 123.464 120.400 -0.053 0.000 2.551 50 D HA -0.001 4.639 4.640 -0.000 0.000 0.248 50 D C 0.750 177.106 176.300 0.094 0.000 1.238 50 D CA 0.701 54.701 54.000 -0.001 0.000 1.236 50 D CB 0.676 41.600 40.800 0.206 0.000 1.133 50 D HN 0.383 nan 8.370 nan 0.000 0.504 51 T N 0.215 114.757 114.554 -0.020 0.000 3.025 51 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 51 T C 1.601 176.406 174.700 0.175 0.000 1.126 51 T CA 0.222 62.368 62.100 0.076 0.000 1.105 51 T CB -0.048 68.840 68.868 0.034 0.000 0.884 51 T HN 0.510 nan 8.240 nan 0.000 0.522 52 W N 1.307 122.611 121.300 0.005 0.000 2.304 52 W HA -0.221 4.439 4.660 -0.000 0.000 0.315 52 W C 1.671 178.250 176.519 0.100 0.000 1.233 52 W CA 0.640 58.011 57.345 0.043 0.000 1.261 52 W CB -0.985 28.507 29.460 0.053 0.000 1.150 52 W HN 0.284 nan 8.180 nan 0.000 0.494 53 F N 1.497 121.507 119.950 0.099 0.000 2.065 53 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 53 F C 2.414 178.169 175.800 -0.074 0.000 1.112 53 F CA 2.669 60.671 58.000 0.002 0.000 1.212 53 F CB -0.850 38.199 39.000 0.081 0.000 0.975 53 F HN -0.185 nan 8.300 nan 0.000 0.476 54 D N -0.589 119.843 120.400 0.054 0.000 2.087 54 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 54 D C 2.165 178.372 176.300 -0.155 0.000 0.993 54 D CA 2.411 56.378 54.000 -0.054 0.000 0.828 54 D CB -0.719 40.104 40.800 0.039 0.000 0.968 54 D HN 0.293 nan 8.370 nan 0.000 0.448 55 T N 1.702 116.208 114.554 -0.079 0.000 2.624 55 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 55 T C 2.041 176.669 174.700 -0.120 0.000 1.041 55 T CA 1.289 63.353 62.100 -0.060 0.000 1.159 55 T CB -0.164 68.709 68.868 0.009 0.000 0.863 55 T HN 0.106 nan 8.240 nan 0.000 0.434 56 M N 0.565 120.002 119.600 -0.272 0.000 2.175 56 M HA 0.089 4.569 4.480 -0.000 0.000 0.264 56 M C 2.419 178.515 176.300 -0.341 0.000 1.063 56 M CA 1.024 56.157 55.300 -0.279 0.000 1.119 56 M CB -1.282 31.011 32.600 -0.511 0.000 1.377 56 M HN 0.237 nan 8.290 nan 0.000 0.415 57 L N 0.074 120.887 121.223 -0.684 0.000 2.012 57 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 57 L C 2.285 178.836 176.870 -0.532 0.000 1.073 57 L CA 2.007 56.214 54.840 -1.056 0.000 0.748 57 L CB -0.968 40.506 42.059 -0.974 0.000 0.891 57 L HN 0.340 nan 8.230 nan 0.000 0.431 58 G N -0.697 107.925 108.800 -0.297 0.000 2.421 58 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.216 58 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.216 58 G C 1.427 176.272 174.900 -0.092 0.000 1.171 58 G CA 0.803 45.811 45.100 -0.153 0.000 0.775 58 G HN 0.377 nan 8.290 nan 0.000 0.543 59 F N 2.314 122.167 119.950 -0.162 0.000 2.095 59 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 59 F C 2.909 178.664 175.800 -0.075 0.000 1.104 59 F CA 1.397 59.341 58.000 -0.093 0.000 1.232 59 F CB -0.310 38.647 39.000 -0.072 0.000 0.987 59 F HN 0.235 nan 8.300 nan 0.000 0.475 60 A N 0.350 123.163 122.820 -0.011 0.000 1.902 60 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 60 A C 2.277 179.828 177.584 -0.055 0.000 1.181 60 A CA 2.009 54.039 52.037 -0.011 0.000 0.623 60 A CB -1.202 17.816 19.000 0.031 0.000 0.818 60 A HN 0.470 nan 8.150 nan 0.000 0.443 61 I N -0.100 120.391 120.570 -0.131 0.000 2.226 61 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 61 I C 2.639 178.733 176.117 -0.037 0.000 1.100 61 I CA 1.423 62.673 61.300 -0.084 0.000 1.374 61 I CB -0.314 37.594 38.000 -0.154 0.000 1.057 61 I HN 0.232 nan 8.210 nan 0.000 0.413 62 S N 0.940 116.562 115.700 -0.129 0.000 2.368 62 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 62 S C 2.299 176.799 174.600 -0.168 0.000 1.030 62 S CA 1.321 59.426 58.200 -0.159 0.000 0.999 62 S CB -0.426 62.618 63.200 -0.259 0.000 0.844 62 S HN 0.546 nan 8.310 nan 0.000 0.459 63 A N 0.747 123.430 122.820 -0.229 0.000 1.902 63 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 63 A C 1.989 179.526 177.584 -0.078 0.000 1.181 63 A CA 1.685 53.613 52.037 -0.180 0.000 0.623 63 A CB -0.978 17.925 19.000 -0.162 0.000 0.818 63 A HN 0.570 nan 8.150 nan 0.000 0.443 64 Y N 0.660 120.901 120.300 -0.098 0.000 2.145 64 Y HA -0.079 4.471 4.550 0.000 0.000 0.286 64 Y C 2.651 178.515 175.900 -0.061 0.000 1.145 64 Y CA 1.245 59.310 58.100 -0.059 0.000 1.148 64 Y CB -0.694 37.735 38.460 -0.052 0.000 0.981 64 Y HN 0.302 nan 8.280 nan 0.000 0.507 65 A N 0.359 123.293 122.820 0.191 0.000 1.877 65 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 65 A C 2.309 179.877 177.584 -0.027 0.000 1.186 65 A CA 1.910 54.017 52.037 0.117 0.000 0.620 65 A CB -1.247 17.794 19.000 0.068 0.000 0.822 65 A HN 0.544 nan 8.150 nan 0.000 0.443 66 L N -1.497 119.686 121.223 -0.066 0.000 2.275 66 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 66 L C 0.470 177.276 176.870 -0.106 0.000 1.119 66 L CA 1.151 55.940 54.840 -0.085 0.000 0.790 66 L CB -0.310 41.689 42.059 -0.100 0.000 0.919 66 L HN 0.417 nan 8.230 nan 0.000 0.443 67 K N 0.370 120.681 120.400 -0.150 0.000 3.125 67 K HA -0.142 4.178 4.320 -0.000 0.000 0.268 67 K C 0.033 176.556 176.600 -0.128 0.000 1.078 67 K CA 0.475 56.660 56.287 -0.170 0.000 0.775 67 K CB -1.925 30.486 32.500 -0.149 0.000 1.253 67 K HN 0.501 nan 8.250 nan 0.000 0.486 68 S N -0.249 115.381 115.700 -0.116 0.000 2.593 68 S HA 0.538 5.008 4.470 -0.000 0.000 0.297 68 S C 0.122 174.674 174.600 -0.080 0.000 1.112 68 S CA -1.175 56.963 58.200 -0.104 0.000 1.043 68 S CB 1.836 64.981 63.200 -0.093 0.000 1.054 68 S HN 0.260 nan 8.310 nan 0.000 0.516 69 R N 1.199 121.643 120.500 -0.094 0.000 2.489 69 R HA 0.348 4.688 4.340 -0.000 0.000 0.287 69 R C 0.393 176.701 176.300 0.014 0.000 1.053 69 R CA -0.035 56.035 56.100 -0.050 0.000 1.036 69 R CB -0.093 30.139 30.300 -0.113 0.000 0.966 69 R HN 0.768 nan 8.270 nan 0.000 0.432 70 I N -1.134 119.483 120.570 0.079 0.000 3.660 70 I HA 0.804 4.974 4.170 -0.000 0.000 0.285 70 I C -0.451 175.769 176.117 0.173 0.000 1.266 70 I CA -1.138 60.233 61.300 0.118 0.000 0.987 70 I CB 1.804 39.879 38.000 0.125 0.000 1.417 70 I HN 0.496 nan 8.210 nan 0.000 0.590 71 A N 2.848 125.780 122.820 0.186 0.000 2.547 71 A HA 0.645 4.965 4.320 -0.000 0.000 0.279 71 A C -0.874 176.827 177.584 0.195 0.000 1.088 71 A CA -0.574 51.587 52.037 0.207 0.000 0.796 71 A CB 0.662 19.762 19.000 0.167 0.000 1.308 71 A HN 0.810 nan 8.150 nan 0.000 0.415 72 L N -0.446 120.905 121.223 0.213 0.000 2.346 72 L HA 0.929 5.269 4.340 -0.000 0.000 0.274 72 L C -0.574 176.436 176.870 0.233 0.000 1.007 72 L CA -0.578 54.367 54.840 0.176 0.000 0.818 72 L CB 2.214 44.328 42.059 0.092 0.000 1.284 72 L HN 0.296 nan 8.230 nan 0.000 0.424 73 T N 3.158 117.819 114.554 0.179 0.000 2.801 73 T HA 0.440 4.790 4.350 -0.000 0.000 0.306 73 T C -0.183 174.616 174.700 0.165 0.000 1.020 73 T CA -0.401 61.808 62.100 0.181 0.000 0.948 73 T CB 0.987 69.930 68.868 0.125 0.000 0.962 73 T HN 0.597 nan 8.240 nan 0.000 0.465 74 V N 2.264 122.312 119.914 0.223 0.000 2.398 74 V HA 0.612 4.732 4.120 -0.000 0.000 0.286 74 V C 0.528 176.730 176.094 0.180 0.000 1.026 74 V CA -0.790 61.610 62.300 0.167 0.000 0.868 74 V CB 1.627 33.523 31.823 0.121 0.000 0.982 74 V HN 0.822 nan 8.190 nan 0.000 0.443 75 E N 3.060 123.329 120.200 0.115 0.000 4.452 75 E HA 0.253 4.603 4.350 -0.000 0.000 0.538 75 E C -0.752 175.916 176.600 0.114 0.000 0.919 75 E CA -0.317 56.133 56.400 0.084 0.000 3.456 75 E CB 0.625 30.358 29.700 0.055 0.000 2.092 75 E HN 0.931 nan 8.360 nan 0.000 0.530 76 D N -0.851 119.588 120.400 0.065 0.000 2.655 76 D HA 0.219 4.859 4.640 -0.000 0.000 0.229 76 D C -1.612 174.683 176.300 -0.009 0.000 1.229 76 D CA -0.346 53.689 54.000 0.058 0.000 0.807 76 D CB 2.030 42.888 40.800 0.096 0.000 1.514 76 D HN 0.333 nan 8.370 nan 0.000 0.444 77 S N 0.418 116.101 115.700 -0.028 0.000 2.489 77 S HA 0.564 5.034 4.470 -0.000 0.000 0.291 77 S C -2.077 172.324 174.600 -0.331 0.000 1.151 77 S CA -1.153 56.963 58.200 -0.140 0.000 1.082 77 S CB 1.904 65.140 63.200 0.060 0.000 1.019 77 S HN 0.251 nan 8.310 nan 0.000 0.492 78 P HA 0.123 nan 4.420 nan 0.000 0.271 78 P C -1.352 175.558 177.300 -0.649 0.000 1.535 78 P CA 0.117 62.829 63.100 -0.647 0.000 0.820 78 P CB -1.087 30.251 31.700 -0.602 0.000 1.606 79 Y N -1.568 118.740 120.300 0.013 0.000 2.262 79 Y HA 0.365 4.915 4.550 0.000 0.000 0.317 79 Y C -2.669 173.236 175.900 0.008 0.000 1.230 79 Y CA -3.709 54.397 58.100 0.009 0.000 1.166 79 Y CB 0.044 38.508 38.460 0.006 0.000 1.254 79 Y HN -0.175 nan 8.280 nan 0.000 0.405 80 P HA 0.256 nan 4.420 nan 0.000 0.271 80 P C 0.842 178.192 177.300 0.084 0.000 1.233 80 P CA 1.047 64.201 63.100 0.090 0.000 0.789 80 P CB 1.007 32.742 31.700 0.058 0.000 0.951 81 G N -0.423 108.408 108.800 0.053 0.000 2.160 81 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.251 81 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.251 81 G C -0.033 174.888 174.900 0.036 0.000 1.008 81 G CA 0.277 45.398 45.100 0.034 0.000 0.724 81 G HN 0.785 nan 8.290 nan 0.000 0.514 82 T N 0.664 115.253 114.554 0.057 0.000 2.921 82 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 82 T C -2.680 172.049 174.700 0.048 0.000 1.013 82 T CA -0.797 61.341 62.100 0.064 0.000 0.990 82 T CB 2.707 71.662 68.868 0.146 0.000 1.023 82 T HN 0.029 nan 8.240 nan 0.000 0.447 83 P HA 0.327 nan 4.420 nan 0.000 0.268 83 P C 0.196 177.499 177.300 0.006 0.000 1.204 83 P CA -0.069 63.022 63.100 -0.016 0.000 0.768 83 P CB 0.471 32.147 31.700 -0.040 0.000 0.842 84 G N 1.548 110.344 108.800 -0.008 0.000 2.537 84 G HA2 0.198 4.158 3.960 -0.000 0.000 0.273 84 G HA3 0.198 4.158 3.960 -0.000 0.000 0.273 84 G C -0.597 174.307 174.900 0.007 0.000 1.189 84 G CA -0.318 44.794 45.100 0.020 0.000 0.881 84 G HN 0.422 nan 8.290 nan 0.000 0.535 85 D N -0.926 119.494 120.400 0.034 0.000 2.414 85 D HA 0.214 4.854 4.640 -0.000 0.000 0.242 85 D C 0.228 176.553 176.300 0.041 0.000 1.129 85 D CA -0.127 53.897 54.000 0.039 0.000 0.885 85 D CB 0.826 41.675 40.800 0.082 0.000 1.198 85 D HN 0.299 nan 8.370 nan 0.000 0.437 86 L N 4.035 125.261 121.223 0.006 0.000 2.275 86 L HA 0.306 4.646 4.340 -0.000 0.000 0.288 86 L C -0.506 176.453 176.870 0.149 0.000 1.046 86 L CA -0.565 54.285 54.840 0.016 0.000 0.805 86 L CB 0.767 42.761 42.059 -0.108 0.000 1.193 86 L HN 0.544 nan 8.230 nan 0.000 0.426 87 L N 3.517 124.867 121.223 0.212 0.000 2.642 87 L HA 0.469 4.809 4.340 -0.000 0.000 0.233 87 L C 0.508 177.594 176.870 0.361 0.000 1.077 87 L CA 0.309 55.370 54.840 0.369 0.000 0.879 87 L CB -0.168 42.020 42.059 0.214 0.000 1.151 87 L HN 0.673 nan 8.230 nan 0.000 0.495 88 E N 0.501 120.826 120.200 0.208 0.000 2.366 88 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 88 E C -2.030 174.644 176.600 0.123 0.000 0.923 88 E CA -0.667 55.829 56.400 0.159 0.000 0.761 88 E CB 2.732 32.504 29.700 0.120 0.000 1.231 88 E HN -0.096 nan 8.360 nan 0.000 0.443 89 L N 2.758 124.039 121.223 0.097 0.000 2.434 89 L HA 0.461 4.801 4.340 -0.000 0.000 0.260 89 L C -1.754 175.229 176.870 0.190 0.000 0.983 89 L CA -0.234 54.708 54.840 0.169 0.000 0.820 89 L CB 2.005 44.217 42.059 0.255 0.000 1.361 89 L HN 0.669 nan 8.230 nan 0.000 0.410 90 Q N 4.247 124.215 119.800 0.280 0.000 2.289 90 Q HA 0.549 4.889 4.340 -0.000 0.000 0.270 90 Q C -1.825 174.348 176.000 0.288 0.000 1.038 90 Q CA -0.594 55.384 55.803 0.292 0.000 0.812 90 Q CB 1.863 30.701 28.738 0.165 0.000 1.300 90 Q HN 0.729 nan 8.270 nan 0.000 0.427 91 I N 3.766 124.521 120.570 0.309 0.000 2.291 91 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 91 I C 0.173 176.342 176.117 0.088 0.000 1.064 91 I CA -0.650 60.721 61.300 0.119 0.000 1.269 91 I CB 0.547 38.535 38.000 -0.020 0.000 1.418 91 I HN 0.703 nan 8.210 nan 0.000 0.485 92 c N 7.141 125.778 118.600 0.061 0.000 2.775 92 c HA 0.076 4.646 4.570 -0.000 0.000 0.391 92 c C -1.696 172.404 174.090 0.016 0.000 1.295 92 c CA -0.495 55.861 56.329 0.045 0.000 2.119 92 c CB -0.833 41.689 42.510 0.020 0.000 2.705 92 c HN 0.485 nan 8.230 nan 0.000 0.710 93 P HA 0.096 nan 4.420 nan 0.000 0.264 93 P C -0.554 176.729 177.300 -0.028 0.000 1.183 93 P CA 0.456 63.561 63.100 0.009 0.000 0.763 93 P CB 0.213 31.930 31.700 0.028 0.000 0.807 94 L N 4.697 125.904 121.223 -0.027 0.000 2.462 94 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 94 L C 1.143 177.983 176.870 -0.050 0.000 1.166 94 L CA 0.354 55.166 54.840 -0.047 0.000 0.880 94 L CB -0.255 41.782 42.059 -0.036 0.000 1.142 94 L HN 0.620 nan 8.230 nan 0.000 0.473 95 N N 0.881 119.533 118.700 -0.080 0.000 2.967 95 N HA -0.148 4.592 4.740 -0.000 0.000 0.212 95 N C 0.390 175.841 175.510 -0.098 0.000 0.884 95 N CA 1.197 54.200 53.050 -0.078 0.000 1.030 95 N CB -0.693 37.773 38.487 -0.035 0.000 1.018 95 N HN 0.837 nan 8.380 nan 0.000 0.596 96 G N -1.117 107.622 108.800 -0.102 0.000 3.135 96 G HA2 0.679 4.639 3.960 -0.000 0.000 0.159 96 G HA3 0.679 4.639 3.960 -0.000 0.000 0.159 96 G C -1.270 173.476 174.900 -0.257 0.000 1.244 96 G CA -0.261 44.812 45.100 -0.043 0.000 0.965 96 G HN 0.079 nan 8.290 nan 0.000 0.599 97 Y N -1.488 118.810 120.300 -0.003 0.000 2.545 97 Y HA 0.459 5.009 4.550 0.000 0.000 0.348 97 Y C 0.206 176.112 175.900 0.010 0.000 1.002 97 Y CA -1.203 56.895 58.100 -0.003 0.000 1.039 97 Y CB 1.465 39.917 38.460 -0.013 0.000 1.271 97 Y HN 0.471 nan 8.280 nan 0.000 0.467 98 c N 2.921 121.625 118.600 0.173 0.000 2.653 98 c HA 0.238 4.808 4.570 -0.000 0.000 0.421 98 c C 0.721 174.887 174.090 0.126 0.000 1.334 98 c CA -0.502 55.901 56.329 0.124 0.000 1.885 98 c CB -1.170 41.407 42.510 0.113 0.000 2.645 98 c HN 0.883 nan 8.230 nan 0.000 0.601 99 E N 0.000 120.253 120.200 0.088 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.435 56.400 0.058 0.000 0.976 99 E CB 0.000 29.725 29.700 0.042 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440