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 1fg2_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.185 176.117 0.113 0.000 1.063 1 I CA 0.000 61.329 61.300 0.048 0.000 1.566 1 I CB 0.000 38.013 38.000 0.022 0.000 1.214 2 Q N 5.018 124.897 119.800 0.132 0.000 2.386 2 Q HA 0.523 4.863 4.340 -0.000 0.000 0.274 2 Q C -1.875 174.253 176.000 0.212 0.000 1.011 2 Q CA -1.251 54.695 55.803 0.239 0.000 0.867 2 Q CB 2.433 31.324 28.738 0.254 0.000 1.409 2 Q HN 0.315 nan 8.270 nan 0.000 0.395 3 K N 1.418 121.980 120.400 0.269 0.000 2.185 3 K HA 0.368 4.688 4.320 -0.000 0.000 0.269 3 K C -0.376 176.329 176.600 0.175 0.000 0.987 3 K CA -0.569 55.831 56.287 0.189 0.000 0.865 3 K CB 1.986 34.590 32.500 0.174 0.000 1.090 3 K HN 0.678 nan 8.250 nan 0.000 0.450 4 T N 3.343 117.970 114.554 0.122 0.000 2.884 4 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 4 T C -2.140 172.583 174.700 0.038 0.000 0.998 4 T CA -1.626 60.522 62.100 0.079 0.000 1.124 4 T CB 0.440 69.355 68.868 0.078 0.000 0.931 4 T HN 0.319 nan 8.240 nan 0.000 0.531 5 P HA 0.158 nan 4.420 nan 0.000 0.271 5 P C -0.883 176.423 177.300 0.010 0.000 1.216 5 P CA -0.347 62.745 63.100 -0.013 0.000 0.776 5 P CB 0.612 32.189 31.700 -0.204 0.000 0.881 6 Q N 2.334 122.156 119.800 0.037 0.000 2.290 6 Q HA 0.465 4.805 4.340 -0.000 0.000 0.259 6 Q C -0.102 175.910 176.000 0.020 0.000 0.941 6 Q CA -0.611 55.208 55.803 0.026 0.000 0.912 6 Q CB 1.292 30.044 28.738 0.024 0.000 1.244 6 Q HN 0.405 nan 8.270 nan 0.000 0.441 7 I N 1.367 121.958 120.570 0.036 0.000 2.562 7 I HA 0.325 4.495 4.170 -0.000 0.000 0.301 7 I C 0.036 176.225 176.117 0.121 0.000 1.003 7 I CA -0.380 60.957 61.300 0.061 0.000 1.127 7 I CB 1.644 39.665 38.000 0.034 0.000 1.304 7 I HN 0.294 nan 8.210 nan 0.000 0.446 8 Q N 3.679 123.604 119.800 0.209 0.000 2.271 8 Q HA 0.594 4.934 4.340 -0.000 0.000 0.268 8 Q C -1.732 174.513 176.000 0.409 0.000 1.021 8 Q CA -0.658 55.322 55.803 0.295 0.000 0.802 8 Q CB 3.096 32.023 28.738 0.316 0.000 1.282 8 Q HN 0.425 nan 8.270 nan 0.000 0.431 9 V N 4.539 124.680 119.914 0.378 0.000 2.350 9 V HA 0.534 4.654 4.120 -0.000 0.000 0.285 9 V C -1.154 175.242 176.094 0.503 0.000 1.014 9 V CA -0.600 61.887 62.300 0.312 0.000 0.831 9 V CB 0.202 32.162 31.823 0.229 0.000 1.000 9 V HN 0.669 nan 8.190 nan 0.000 0.433 10 Y N 1.896 122.280 120.300 0.140 0.000 2.638 10 Y HA 0.800 5.350 4.550 -0.000 0.000 0.335 10 Y C -0.147 175.734 175.900 -0.032 0.000 1.155 10 Y CA -1.593 56.631 58.100 0.208 0.000 1.046 10 Y CB 1.063 39.627 38.460 0.174 0.000 1.303 10 Y HN 0.498 nan 8.280 nan 0.000 0.460 11 S N 1.327 117.087 115.700 0.100 0.000 2.585 11 S HA 0.392 4.862 4.470 -0.000 0.000 0.277 11 S C 0.893 175.501 174.600 0.013 0.000 1.241 11 S CA -0.509 57.659 58.200 -0.053 0.000 1.041 11 S CB 2.017 65.325 63.200 0.180 0.000 0.987 11 S HN 1.018 nan 8.310 nan 0.000 0.512 12 R N 1.015 121.426 120.500 -0.149 0.000 2.073 12 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 12 R C 0.129 176.235 176.300 -0.324 0.000 1.134 12 R CA 1.197 57.123 56.100 -0.289 0.000 0.952 12 R CB -0.189 29.798 30.300 -0.522 0.000 0.850 12 R HN 0.793 nan 8.270 nan 0.000 0.433 13 H N 0.283 119.398 119.070 0.075 0.000 2.533 13 H HA 0.312 4.868 4.556 -0.000 0.000 0.343 13 H C -2.282 173.115 175.328 0.114 0.000 1.160 13 H CA -2.887 53.204 56.048 0.072 0.000 1.218 13 H CB 1.153 30.936 29.762 0.036 0.000 1.566 13 H HN 0.167 nan 8.280 nan 0.000 0.522 14 P HA -0.004 nan 4.420 nan 0.000 0.262 14 P C -2.402 175.021 177.300 0.206 0.000 1.182 14 P CA -0.819 62.399 63.100 0.197 0.000 0.761 14 P CB -0.230 31.553 31.700 0.139 0.000 0.795 15 P HA 0.105 nan 4.420 nan 0.000 0.268 15 P C -0.431 176.969 177.300 0.167 0.000 1.205 15 P CA 0.515 63.789 63.100 0.290 0.000 0.771 15 P CB 0.946 32.986 31.700 0.565 0.000 0.858 16 E N 2.038 122.300 120.200 0.103 0.000 2.313 16 E HA 0.145 4.494 4.350 -0.000 0.000 0.280 16 E C -0.757 175.860 176.600 0.028 0.000 0.898 16 E CA -0.668 55.767 56.400 0.057 0.000 0.803 16 E CB 0.848 30.565 29.700 0.029 0.000 1.286 16 E HN 0.334 nan 8.360 nan 0.000 0.401 17 N N 2.068 120.796 118.700 0.048 0.000 2.359 17 N HA 0.033 4.773 4.740 -0.000 0.000 0.261 17 N C 0.962 176.473 175.510 0.001 0.000 1.267 17 N CA 1.871 54.943 53.050 0.037 0.000 0.864 17 N CB 1.172 39.691 38.487 0.054 0.000 1.063 17 N HN 0.931 nan 8.380 nan 0.000 0.474 18 G N 1.751 110.536 108.800 -0.024 0.000 2.299 18 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.237 18 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.237 18 G C 0.287 175.149 174.900 -0.063 0.000 1.027 18 G CA 0.430 45.509 45.100 -0.034 0.000 0.619 18 G HN 0.643 nan 8.290 nan 0.000 0.513 19 K N 2.086 122.441 120.400 -0.074 0.000 2.312 19 K HA 0.494 4.814 4.320 -0.000 0.000 0.287 19 K C -2.282 174.230 176.600 -0.147 0.000 1.062 19 K CA -1.767 54.469 56.287 -0.085 0.000 0.934 19 K CB 0.876 33.341 32.500 -0.059 0.000 1.027 19 K HN 0.070 nan 8.250 nan 0.000 0.478 20 P HA 0.001 nan 4.420 nan 0.000 0.266 20 P C -0.884 176.330 177.300 -0.143 0.000 1.193 20 P CA 0.074 63.085 63.100 -0.150 0.000 0.770 20 P CB 0.559 32.213 31.700 -0.077 0.000 0.836 21 N N 1.396 119.983 118.700 -0.189 0.000 3.364 21 N HA 0.475 5.215 4.740 -0.000 0.000 0.294 21 N C -1.772 173.812 175.510 0.123 0.000 1.562 21 N CA -0.459 52.568 53.050 -0.039 0.000 0.862 21 N CB 1.057 39.428 38.487 -0.194 0.000 1.691 21 N HN 0.112 nan 8.380 nan 0.000 0.572 22 I N 1.543 122.240 120.570 0.212 0.000 2.533 22 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 22 I C -0.878 175.203 176.117 -0.059 0.000 1.056 22 I CA -0.826 60.559 61.300 0.142 0.000 1.057 22 I CB 2.373 40.376 38.000 0.005 0.000 1.240 22 I HN 0.354 nan 8.210 nan 0.000 0.423 23 L N 7.385 128.360 121.223 -0.413 0.000 2.307 23 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 23 L C -0.763 175.780 176.870 -0.544 0.000 1.023 23 L CA 0.006 54.319 54.840 -0.879 0.000 0.810 23 L CB 0.851 41.941 42.059 -1.615 0.000 1.231 23 L HN 0.483 nan 8.230 nan 0.000 0.423 24 N N 3.293 121.618 118.700 -0.626 0.000 2.384 24 N HA 0.425 5.165 4.740 -0.000 0.000 0.301 24 N C -1.439 173.833 175.510 -0.398 0.000 1.133 24 N CA -0.390 52.342 53.050 -0.530 0.000 0.853 24 N CB 1.964 39.935 38.487 -0.860 0.000 1.241 24 N HN 0.620 nan 8.380 nan 0.000 0.502 25 c N 3.056 121.574 118.600 -0.137 0.000 2.437 25 c HA 0.356 4.926 4.570 -0.000 0.000 0.307 25 c C -0.974 173.230 174.090 0.189 0.000 1.093 25 c CA -0.756 55.584 56.329 0.018 0.000 1.463 25 c CB -1.607 40.896 42.510 -0.012 0.000 1.926 25 c HN 0.632 nan 8.230 nan 0.000 0.420 26 Y N 5.411 125.810 120.300 0.165 0.000 2.383 26 Y HA 0.598 5.148 4.550 -0.000 0.000 0.344 26 Y C -0.367 175.646 175.900 0.189 0.000 0.986 26 Y CA -0.288 57.944 58.100 0.221 0.000 1.175 26 Y CB 1.037 39.701 38.460 0.339 0.000 1.152 26 Y HN 0.500 nan 8.280 nan 0.000 0.511 27 V N 6.994 126.913 119.914 0.009 0.000 2.378 27 V HA 0.491 4.611 4.120 -0.000 0.000 0.288 27 V C -0.036 176.093 176.094 0.059 0.000 1.016 27 V CA -0.353 61.946 62.300 -0.003 0.000 0.840 27 V CB 1.188 33.010 31.823 -0.003 0.000 0.994 27 V HN 0.889 nan 8.190 nan 0.000 0.431 28 T N 1.167 115.717 114.554 -0.006 0.000 2.864 28 T HA 0.624 4.974 4.350 -0.000 0.000 0.289 28 T C -0.067 174.722 174.700 0.148 0.000 1.082 28 T CA -0.575 61.538 62.100 0.022 0.000 1.009 28 T CB 1.764 70.469 68.868 -0.271 0.000 1.234 28 T HN 0.345 nan 8.240 nan 0.000 0.526 29 Q N -0.580 119.251 119.800 0.051 0.000 2.494 29 Q HA -0.116 4.224 4.340 -0.000 0.000 0.272 29 Q C -0.585 175.497 176.000 0.136 0.000 1.145 29 Q CA 1.069 56.908 55.803 0.061 0.000 0.943 29 Q CB -2.407 26.363 28.738 0.054 0.000 1.338 29 Q HN 0.704 nan 8.270 nan 0.000 0.492 30 F N -2.374 117.618 119.950 0.070 0.000 2.557 30 F HA 0.869 5.396 4.527 0.000 0.000 0.336 30 F C -0.055 175.899 175.800 0.256 0.000 1.058 30 F CA -1.199 56.800 58.000 -0.001 0.000 0.988 30 F CB 1.529 40.325 39.000 -0.340 0.000 1.275 30 F HN 0.069 nan 8.300 nan 0.000 0.488 31 H N -0.327 118.976 119.070 0.389 0.000 3.139 31 H HA 0.384 4.940 4.556 -0.000 0.000 0.325 31 H C -3.158 172.467 175.328 0.496 0.000 1.146 31 H CA -1.481 54.824 56.048 0.429 0.000 1.351 31 H CB 2.396 32.330 29.762 0.287 0.000 2.005 31 H HN 0.421 nan 8.280 nan 0.000 0.517 32 P HA 0.070 nan 4.420 nan 0.000 0.273 32 P C -2.103 175.166 177.300 -0.052 0.000 1.250 32 P CA -1.155 61.755 63.100 -0.315 0.000 0.793 32 P CB 0.510 32.117 31.700 -0.155 0.000 1.011 33 P HA -0.181 nan 4.420 nan 0.000 0.222 33 P C 0.432 177.742 177.300 0.016 0.000 1.147 33 P CA 1.286 64.065 63.100 -0.535 0.000 0.790 33 P CB -0.340 30.511 31.700 -1.414 0.000 0.780 34 H N 1.164 120.187 119.070 -0.078 0.000 3.046 34 H HA 0.228 4.784 4.556 -0.000 0.000 0.303 34 H C -0.511 174.821 175.328 0.007 0.000 1.002 34 H CA 0.512 56.528 56.048 -0.053 0.000 1.460 34 H CB -0.170 29.529 29.762 -0.106 0.000 1.493 34 H HN 0.065 nan 8.280 nan 0.000 0.559 35 I N 4.784 125.007 120.570 -0.578 0.000 2.775 35 I HA 0.152 4.322 4.170 -0.000 0.000 0.295 35 I C -1.139 174.713 176.117 -0.441 0.000 1.287 35 I CA -0.620 60.410 61.300 -0.450 0.000 1.029 35 I CB 2.215 39.907 38.000 -0.512 0.000 1.282 35 I HN 0.605 nan 8.210 nan 0.000 0.426 36 E N 7.465 127.475 120.200 -0.316 0.000 2.109 36 E HA 0.509 4.859 4.350 -0.000 0.000 0.278 36 E C -1.149 175.355 176.600 -0.160 0.000 0.954 36 E CA -0.458 55.819 56.400 -0.205 0.000 0.779 36 E CB 1.875 31.497 29.700 -0.130 0.000 1.093 36 E HN 0.378 nan 8.360 nan 0.000 0.401 37 I N 2.739 123.227 120.570 -0.136 0.000 2.406 37 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 37 I C -0.227 175.840 176.117 -0.083 0.000 0.999 37 I CA -0.573 60.661 61.300 -0.110 0.000 1.124 37 I CB 1.662 39.602 38.000 -0.100 0.000 1.289 37 I HN 0.354 nan 8.210 nan 0.000 0.441 38 Q N 6.116 125.870 119.800 -0.076 0.000 2.347 38 Q HA 0.614 4.954 4.340 -0.000 0.000 0.271 38 Q C -1.354 174.609 176.000 -0.062 0.000 1.064 38 Q CA -0.768 54.997 55.803 -0.063 0.000 0.800 38 Q CB 2.886 31.591 28.738 -0.056 0.000 1.304 38 Q HN 0.575 nan 8.270 nan 0.000 0.438 39 M N 3.833 123.400 119.600 -0.055 0.000 2.364 39 M HA 0.525 5.005 4.480 -0.000 0.000 0.334 39 M C -1.143 175.146 176.300 -0.018 0.000 1.107 39 M CA -0.631 54.640 55.300 -0.048 0.000 0.988 39 M CB 1.327 33.886 32.600 -0.068 0.000 1.673 39 M HN 0.431 nan 8.290 nan 0.000 0.441 40 L N 2.392 123.616 121.223 0.002 0.000 2.381 40 L HA 0.597 4.937 4.340 -0.000 0.000 0.268 40 L C -0.512 176.367 176.870 0.015 0.000 0.997 40 L CA -0.782 54.063 54.840 0.008 0.000 0.818 40 L CB 2.310 44.361 42.059 -0.013 0.000 1.310 40 L HN 0.623 nan 8.230 nan 0.000 0.416 41 K N 3.057 123.428 120.400 -0.048 0.000 2.394 41 K HA 0.297 4.617 4.320 -0.000 0.000 0.260 41 K C -0.377 176.124 176.600 -0.165 0.000 0.967 41 K CA -0.468 55.671 56.287 -0.246 0.000 0.855 41 K CB 0.654 33.059 32.500 -0.160 0.000 1.101 41 K HN 0.658 nan 8.250 nan 0.000 0.433 42 N N 3.291 121.885 118.700 -0.176 0.000 2.716 42 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 42 N C 0.573 176.074 175.510 -0.014 0.000 1.033 42 N CA 1.492 54.500 53.050 -0.070 0.000 0.727 42 N CB -1.139 37.302 38.487 -0.076 0.000 0.950 42 N HN 1.113 nan 8.380 nan 0.000 0.541 43 G N -1.165 107.644 108.800 0.014 0.000 2.299 43 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.237 43 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.237 43 G C 0.063 174.968 174.900 0.007 0.000 1.027 43 G CA 0.755 45.871 45.100 0.027 0.000 0.619 43 G HN 0.627 nan 8.290 nan 0.000 0.513 44 K N 1.139 121.536 120.400 -0.006 0.000 2.110 44 K HA 0.537 4.856 4.320 -0.000 0.000 0.263 44 K C 0.445 177.041 176.600 -0.006 0.000 0.975 44 K CA -0.735 55.549 56.287 -0.005 0.000 0.895 44 K CB 0.795 33.291 32.500 -0.005 0.000 1.060 44 K HN 0.154 nan 8.250 nan 0.000 0.448 45 K N 4.401 124.797 120.400 -0.007 0.000 2.447 45 K HA 0.049 4.369 4.320 -0.000 0.000 0.281 45 K C -0.449 176.150 176.600 -0.002 0.000 1.031 45 K CA -0.091 56.191 56.287 -0.009 0.000 1.019 45 K CB 0.298 32.790 32.500 -0.014 0.000 0.918 45 K HN 0.508 nan 8.250 nan 0.000 0.476 46 I N 8.637 129.207 120.570 0.001 0.000 2.452 46 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 46 I C -0.845 175.268 176.117 -0.006 0.000 1.079 46 I CA -1.701 59.606 61.300 0.012 0.000 1.387 46 I CB 0.990 39.005 38.000 0.025 0.000 1.404 46 I HN 0.747 nan 8.210 nan 0.000 0.522 47 P HA -0.226 nan 4.420 nan 0.000 0.202 47 P C 0.362 177.648 177.300 -0.023 0.000 1.121 47 P CA 1.260 64.354 63.100 -0.010 0.000 0.939 47 P CB 0.155 31.854 31.700 -0.002 0.000 0.761 48 K N 0.766 121.151 120.400 -0.025 0.000 2.310 48 K HA 0.336 4.656 4.320 -0.000 0.000 0.290 48 K C -1.159 175.397 176.600 -0.074 0.000 1.077 48 K CA -0.232 56.029 56.287 -0.043 0.000 0.922 48 K CB -0.384 32.095 32.500 -0.035 0.000 1.057 48 K HN -0.097 nan 8.250 nan 0.000 0.479 49 V N 5.054 124.911 119.914 -0.095 0.000 2.483 49 V HA 0.252 4.372 4.120 -0.000 0.000 0.297 49 V C -0.479 175.505 176.094 -0.183 0.000 1.027 49 V CA -1.001 61.213 62.300 -0.144 0.000 0.855 49 V CB 1.665 33.422 31.823 -0.109 0.000 0.995 49 V HN 0.690 nan 8.190 nan 0.000 0.424 50 E N 3.898 123.898 120.200 -0.332 0.000 2.338 50 E HA 0.390 4.740 4.350 -0.000 0.000 0.272 50 E C -0.651 175.837 176.600 -0.187 0.000 1.029 50 E CA -0.268 55.925 56.400 -0.346 0.000 0.872 50 E CB 1.550 30.780 29.700 -0.785 0.000 1.015 50 E HN 0.478 nan 8.360 nan 0.000 0.417 51 M N 1.908 121.468 119.600 -0.067 0.000 2.197 51 M HA 0.121 4.601 4.480 -0.000 0.000 0.301 51 M C -0.366 175.960 176.300 0.042 0.000 0.987 51 M CA -0.358 54.942 55.300 -0.001 0.000 0.921 51 M CB 1.560 34.150 32.600 -0.016 0.000 1.569 51 M HN 0.436 nan 8.290 nan 0.000 0.431 52 S N 2.051 117.803 115.700 0.087 0.000 2.608 52 S HA 0.384 4.854 4.470 -0.000 0.000 0.261 52 S C -0.263 174.366 174.600 0.048 0.000 1.314 52 S CA -0.725 57.526 58.200 0.085 0.000 0.992 52 S CB 0.473 63.747 63.200 0.123 0.000 0.935 52 S HN 0.657 nan 8.310 nan 0.000 0.564 53 D N 1.128 121.546 120.400 0.030 0.000 2.313 53 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 53 D C 0.443 176.737 176.300 -0.010 0.000 1.094 53 D CA -0.270 53.738 54.000 0.014 0.000 0.925 53 D CB 0.885 41.693 40.800 0.015 0.000 1.188 53 D HN 0.803 nan 8.370 nan 0.000 0.430 54 M N 0.287 119.895 119.600 0.013 0.000 2.261 54 M HA 0.117 4.597 4.480 -0.000 0.000 0.350 54 M C -0.810 175.499 176.300 0.015 0.000 1.343 54 M CA 0.919 56.242 55.300 0.037 0.000 1.003 54 M CB 0.216 32.858 32.600 0.069 0.000 1.848 54 M HN -0.000 nan 8.290 nan 0.000 0.456 55 S N 3.806 119.453 115.700 -0.087 0.000 2.570 55 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 55 S C -1.197 173.278 174.600 -0.209 0.000 1.149 55 S CA -0.863 57.185 58.200 -0.254 0.000 0.837 55 S CB 1.565 64.421 63.200 -0.572 0.000 1.124 55 S HN 0.778 nan 8.310 nan 0.000 0.465 56 F N -0.748 119.091 119.950 -0.185 0.000 2.613 56 F HA 0.896 5.422 4.527 -0.000 0.000 0.314 56 F C -0.240 175.593 175.800 0.054 0.000 1.075 56 F CA -0.837 57.023 58.000 -0.232 0.000 0.945 56 F CB 0.736 39.257 39.000 -0.797 0.000 1.310 56 F HN 0.417 nan 8.300 nan 0.000 0.467 57 S N 0.715 116.597 115.700 0.304 0.000 2.681 57 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 57 S C 0.943 175.543 174.600 0.001 0.000 1.209 57 S CA -0.596 57.658 58.200 0.089 0.000 0.988 57 S CB 1.227 64.418 63.200 -0.015 0.000 1.006 57 S HN 0.822 nan 8.310 nan 0.000 0.558 58 K N 0.751 121.068 120.400 -0.137 0.000 2.520 58 K HA -0.152 4.168 4.320 -0.000 0.000 0.197 58 K C 0.294 176.622 176.600 -0.453 0.000 1.043 58 K CA 1.659 57.779 56.287 -0.278 0.000 0.944 58 K CB -0.392 31.978 32.500 -0.217 0.000 0.770 58 K HN 0.610 nan 8.250 nan 0.000 0.480 59 D N -1.142 119.079 120.400 -0.299 0.000 2.363 59 D HA -0.073 4.567 4.640 -0.000 0.000 0.214 59 D C -0.108 176.115 176.300 -0.129 0.000 1.093 59 D CA -0.340 53.494 54.000 -0.278 0.000 0.837 59 D CB -0.454 40.289 40.800 -0.094 0.000 0.948 59 D HN 0.540 nan 8.370 nan 0.000 0.507 60 W N 0.281 121.549 121.300 -0.052 0.000 1.277 60 W HA -0.288 4.372 4.660 -0.000 0.000 0.236 60 W C 0.532 176.831 176.519 -0.366 0.000 0.973 60 W CA 0.398 57.569 57.345 -0.290 0.000 0.390 60 W CB -2.216 27.076 29.460 -0.280 0.000 1.977 60 W HN 0.165 nan 8.180 nan 0.000 1.223 61 S N 0.893 116.600 115.700 0.012 0.000 2.585 61 S HA 0.614 5.084 4.470 -0.000 0.000 0.273 61 S C -0.325 174.159 174.600 -0.194 0.000 1.339 61 S CA -0.496 57.684 58.200 -0.033 0.000 1.028 61 S CB 0.963 64.176 63.200 0.021 0.000 0.906 61 S HN 0.072 nan 8.310 nan 0.000 0.528 62 F N 1.033 120.815 119.950 -0.280 0.000 2.408 62 F HA 0.650 5.177 4.527 0.000 0.000 0.325 62 F C 0.042 175.463 175.800 -0.632 0.000 1.082 62 F CA -0.687 57.031 58.000 -0.471 0.000 1.032 62 F CB 1.152 39.696 39.000 -0.760 0.000 1.259 62 F HN 0.774 nan 8.300 nan 0.000 0.503 63 Y N -0.310 119.879 120.300 -0.185 0.000 2.571 63 Y HA 0.807 5.357 4.550 -0.000 0.000 0.341 63 Y C -1.884 174.142 175.900 0.210 0.000 1.076 63 Y CA -1.816 56.281 58.100 -0.006 0.000 1.029 63 Y CB 1.134 39.560 38.460 -0.056 0.000 1.308 63 Y HN 0.345 nan 8.280 nan 0.000 0.461 64 I N 3.453 124.252 120.570 0.381 0.000 2.722 64 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 64 I C -1.611 174.714 176.117 0.346 0.000 1.161 64 I CA -0.721 60.748 61.300 0.282 0.000 1.032 64 I CB 2.256 40.401 38.000 0.242 0.000 1.244 64 I HN 0.749 nan 8.210 nan 0.000 0.421 65 L N 5.768 127.192 121.223 0.336 0.000 2.313 65 L HA 0.862 5.202 4.340 -0.000 0.000 0.283 65 L C -0.436 176.565 176.870 0.217 0.000 1.013 65 L CA -0.028 55.025 54.840 0.356 0.000 0.816 65 L CB 1.394 43.649 42.059 0.327 0.000 1.236 65 L HN 0.691 nan 8.230 nan 0.000 0.419 66 A N 4.775 127.689 122.820 0.157 0.000 2.350 66 A HA 0.842 5.162 4.320 -0.000 0.000 0.324 66 A C -1.069 176.552 177.584 0.062 0.000 1.118 66 A CA -0.404 51.674 52.037 0.069 0.000 0.783 66 A CB 0.679 19.681 19.000 0.003 0.000 1.236 66 A HN 0.981 nan 8.150 nan 0.000 0.457 67 H N -0.454 118.562 119.070 -0.090 0.000 2.990 67 H HA 0.858 5.414 4.556 -0.000 0.000 0.336 67 H C -1.550 173.702 175.328 -0.127 0.000 1.306 67 H CA -0.181 55.777 56.048 -0.151 0.000 1.118 67 H CB 1.585 31.257 29.762 -0.151 0.000 1.856 67 H HN 0.772 nan 8.280 nan 0.000 0.538 68 T N 0.196 114.682 114.554 -0.114 0.000 2.886 68 T HA 0.171 4.521 4.350 -0.000 0.000 0.330 68 T C -1.465 173.233 174.700 -0.002 0.000 1.488 68 T CA -0.751 61.275 62.100 -0.124 0.000 1.054 68 T CB 1.539 70.327 68.868 -0.134 0.000 1.348 68 T HN 0.619 nan 8.240 nan 0.000 0.489 69 E N 2.505 122.728 120.200 0.038 0.000 2.384 69 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 69 E C -0.572 176.128 176.600 0.166 0.000 1.012 69 E CA 0.142 56.599 56.400 0.096 0.000 0.901 69 E CB 0.539 30.274 29.700 0.057 0.000 0.967 69 E HN 0.512 nan 8.360 nan 0.000 0.435 70 F N -1.239 118.631 119.950 -0.134 0.000 2.688 70 F HA 0.358 4.885 4.527 -0.000 0.000 0.308 70 F C -1.480 174.227 175.800 -0.155 0.000 1.117 70 F CA -0.942 56.950 58.000 -0.180 0.000 0.976 70 F CB 1.358 40.104 39.000 -0.423 0.000 1.291 70 F HN 0.041 nan 8.300 nan 0.000 0.439 71 T N 5.210 119.499 114.554 -0.441 0.000 2.864 71 T HA 0.445 4.795 4.350 -0.000 0.000 0.310 71 T C -2.849 171.619 174.700 -0.388 0.000 1.040 71 T CA -1.173 60.632 62.100 -0.491 0.000 0.977 71 T CB 1.302 70.063 68.868 -0.179 0.000 0.976 71 T HN 0.493 nan 8.240 nan 0.000 0.459 72 P HA 0.204 nan 4.420 nan 0.000 0.268 72 P C -0.213 177.143 177.300 0.094 0.000 1.205 72 P CA -0.151 62.919 63.100 -0.050 0.000 0.771 72 P CB 0.630 32.367 31.700 0.063 0.000 0.858 73 T N -1.723 112.965 114.554 0.222 0.000 2.930 73 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 73 T C 1.226 176.035 174.700 0.181 0.000 1.052 73 T CA -0.728 61.465 62.100 0.154 0.000 1.017 73 T CB 1.467 70.415 68.868 0.133 0.000 1.137 73 T HN 0.403 nan 8.240 nan 0.000 0.511 74 E N 0.360 120.632 120.200 0.120 0.000 2.268 74 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 74 E C 1.371 178.033 176.600 0.104 0.000 0.995 74 E CA 0.978 57.442 56.400 0.106 0.000 0.836 74 E CB -0.699 29.040 29.700 0.065 0.000 0.763 74 E HN 0.639 nan 8.360 nan 0.000 0.491 75 T N 0.950 115.565 114.554 0.102 0.000 2.953 75 T HA -0.018 4.332 4.350 -0.000 0.000 0.247 75 T C 0.229 174.982 174.700 0.088 0.000 1.029 75 T CA 0.070 62.216 62.100 0.077 0.000 1.144 75 T CB -0.046 68.853 68.868 0.050 0.000 0.870 75 T HN 0.123 nan 8.240 nan 0.000 0.446 76 D N 3.085 123.552 120.400 0.112 0.000 2.525 76 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 76 D C 0.316 176.671 176.300 0.091 0.000 1.137 76 D CA 0.656 54.683 54.000 0.044 0.000 0.868 76 D CB 0.793 41.616 40.800 0.039 0.000 1.180 76 D HN 0.381 nan 8.370 nan 0.000 0.465 77 T N -0.209 114.321 114.554 -0.040 0.000 2.807 77 T HA 0.556 4.906 4.350 -0.000 0.000 0.279 77 T C -0.598 174.097 174.700 -0.008 0.000 0.993 77 T CA -0.805 61.368 62.100 0.122 0.000 0.970 77 T CB 0.695 69.629 68.868 0.110 0.000 0.950 77 T HN 0.150 nan 8.240 nan 0.000 0.441 78 Y N 1.018 121.533 120.300 0.358 0.000 2.528 78 Y HA 0.803 5.353 4.550 0.000 0.000 0.335 78 Y C 0.468 176.499 175.900 0.219 0.000 1.093 78 Y CA -0.786 57.446 58.100 0.219 0.000 1.134 78 Y CB 2.153 40.646 38.460 0.055 0.000 1.253 78 Y HN 1.184 nan 8.280 nan 0.000 0.478 79 A N 0.225 123.158 122.820 0.189 0.000 2.610 79 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 79 A C -1.951 175.591 177.584 -0.070 0.000 1.086 79 A CA -0.736 51.285 52.037 -0.026 0.000 0.677 79 A CB 1.044 19.826 19.000 -0.363 0.000 1.278 79 A HN 0.818 nan 8.150 nan 0.000 0.414 80 c N 0.887 119.419 118.600 -0.114 0.000 2.369 80 c HA 0.836 5.406 4.570 -0.000 0.000 0.322 80 c C -0.034 173.987 174.090 -0.115 0.000 1.258 80 c CA -0.453 55.822 56.329 -0.090 0.000 1.487 80 c CB 0.468 42.946 42.510 -0.053 0.000 2.165 80 c HN 0.893 nan 8.230 nan 0.000 0.483 81 R N 4.878 125.319 120.500 -0.098 0.000 2.343 81 R HA 0.744 5.084 4.340 -0.000 0.000 0.320 81 R C -1.613 174.638 176.300 -0.082 0.000 0.956 81 R CA -0.314 55.731 56.100 -0.092 0.000 0.836 81 R CB 1.277 31.528 30.300 -0.080 0.000 1.151 81 R HN 0.647 nan 8.270 nan 0.000 0.450 82 V N 4.698 124.564 119.914 -0.081 0.000 2.513 82 V HA 0.382 4.502 4.120 -0.000 0.000 0.299 82 V C -0.408 175.644 176.094 -0.070 0.000 1.035 82 V CA -0.732 61.510 62.300 -0.097 0.000 0.889 82 V CB 1.774 33.524 31.823 -0.121 0.000 0.988 82 V HN 0.691 nan 8.190 nan 0.000 0.440 83 K N 4.253 124.608 120.400 -0.075 0.000 2.450 83 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 83 K C -1.265 175.328 176.600 -0.012 0.000 0.953 83 K CA -0.555 55.711 56.287 -0.035 0.000 0.844 83 K CB 0.988 33.467 32.500 -0.036 0.000 1.103 83 K HN 0.944 nan 8.250 nan 0.000 0.429 84 H N 3.266 122.284 119.070 -0.086 0.000 2.851 84 H HA 0.131 4.687 4.556 -0.000 0.000 0.372 84 H C -0.205 175.125 175.328 0.003 0.000 1.158 84 H CA -0.464 55.540 56.048 -0.073 0.000 1.159 84 H CB 2.096 31.785 29.762 -0.122 0.000 1.757 84 H HN 0.761 nan 8.280 nan 0.000 0.546 85 D N 1.743 121.801 120.400 -0.569 0.000 2.271 85 D HA -0.162 4.478 4.640 -0.000 0.000 0.207 85 D C 1.713 177.943 176.300 -0.117 0.000 0.983 85 D CA 1.721 55.544 54.000 -0.295 0.000 0.878 85 D CB 0.160 40.779 40.800 -0.302 0.000 0.920 85 D HN 0.548 nan 8.370 nan 0.000 0.479 86 S N -0.858 114.860 115.700 0.029 0.000 2.562 86 S HA 0.025 4.495 4.470 -0.000 0.000 0.221 86 S C 0.878 175.561 174.600 0.137 0.000 0.975 86 S CA -0.090 58.229 58.200 0.199 0.000 0.918 86 S CB 0.028 63.471 63.200 0.405 0.000 0.772 86 S HN 0.070 nan 8.310 nan 0.000 0.531 87 M N 0.860 120.524 119.600 0.107 0.000 2.253 87 M HA 0.598 5.078 4.480 -0.000 0.000 0.314 87 M C 1.052 177.373 176.300 0.036 0.000 1.019 87 M CA -0.420 54.920 55.300 0.068 0.000 0.932 87 M CB 2.046 34.686 32.600 0.067 0.000 1.606 87 M HN 0.086 nan 8.290 nan 0.000 0.430 88 A N 1.950 124.787 122.820 0.028 0.000 1.883 88 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 88 A C 0.827 178.419 177.584 0.013 0.000 1.186 88 A CA 1.553 53.600 52.037 0.017 0.000 0.624 88 A CB -0.017 18.992 19.000 0.016 0.000 0.822 88 A HN 0.764 nan 8.150 nan 0.000 0.444 89 E N -1.145 119.064 120.200 0.015 0.000 2.281 89 E HA 0.503 4.853 4.350 -0.000 0.000 0.262 89 E C -2.872 173.734 176.600 0.009 0.000 0.933 89 E CA -2.427 53.979 56.400 0.011 0.000 0.809 89 E CB 0.672 30.379 29.700 0.012 0.000 1.242 89 E HN 0.032 nan 8.360 nan 0.000 0.418 90 P HA 0.220 nan 4.420 nan 0.000 0.280 90 P C -0.613 176.680 177.300 -0.012 0.000 1.244 90 P CA -0.259 62.835 63.100 -0.009 0.000 0.784 90 P CB 0.691 32.380 31.700 -0.019 0.000 0.913 91 K N 1.562 121.951 120.400 -0.018 0.000 2.143 91 K HA 0.479 4.799 4.320 -0.000 0.000 0.272 91 K C -0.718 175.851 176.600 -0.052 0.000 1.001 91 K CA -0.258 56.017 56.287 -0.021 0.000 0.915 91 K CB 0.534 33.027 32.500 -0.011 0.000 1.047 91 K HN 0.335 nan 8.250 nan 0.000 0.458 92 T N 2.841 117.353 114.554 -0.069 0.000 2.809 92 T HA 0.301 4.651 4.350 -0.000 0.000 0.284 92 T C -1.487 173.089 174.700 -0.206 0.000 0.992 92 T CA -0.723 61.278 62.100 -0.165 0.000 0.957 92 T CB 1.282 70.031 68.868 -0.199 0.000 0.942 92 T HN 0.435 nan 8.240 nan 0.000 0.439 93 V N 4.548 124.329 119.914 -0.221 0.000 2.540 93 V HA 0.696 4.816 4.120 -0.000 0.000 0.302 93 V C -1.579 174.384 176.094 -0.218 0.000 1.035 93 V CA -0.752 61.471 62.300 -0.128 0.000 0.873 93 V CB 0.979 32.806 31.823 0.008 0.000 0.992 93 V HN 0.804 nan 8.190 nan 0.000 0.428 94 Y N 4.283 124.644 120.300 0.103 0.000 2.307 94 Y HA 0.423 4.973 4.550 -0.000 0.000 0.324 94 Y C 0.036 176.060 175.900 0.207 0.000 1.238 94 Y CA 0.110 58.296 58.100 0.145 0.000 1.280 94 Y CB 0.950 39.471 38.460 0.103 0.000 1.248 94 Y HN 0.881 nan 8.280 nan 0.000 0.508 95 W N 4.382 125.813 121.300 0.219 0.000 2.266 95 W HA 0.210 4.870 4.660 -0.000 0.000 0.317 95 W C -0.744 175.884 176.519 0.183 0.000 1.310 95 W CA -0.800 56.640 57.345 0.159 0.000 1.207 95 W CB 0.556 30.087 29.460 0.120 0.000 1.199 95 W HN 0.404 nan 8.180 nan 0.000 0.544 96 D N 6.134 126.310 120.400 -0.373 0.000 2.453 96 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 96 D C 1.399 177.187 176.300 -0.853 0.000 1.088 96 D CA -0.457 53.264 54.000 -0.466 0.000 0.854 96 D CB 0.971 41.678 40.800 -0.155 0.000 1.076 96 D HN 0.701 nan 8.370 nan 0.000 0.533 97 R N 2.339 122.068 120.500 -1.284 0.000 2.211 97 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 97 R C 0.174 176.311 176.300 -0.270 0.000 1.144 97 R CA 1.256 56.756 56.100 -1.001 0.000 0.992 97 R CB -0.059 29.742 30.300 -0.831 0.000 0.869 97 R HN 0.123 nan 8.270 nan 0.000 0.462 98 D N -0.161 120.105 120.400 -0.223 0.000 2.328 98 D HA 0.186 4.826 4.640 -0.000 0.000 0.226 98 D C 0.182 176.463 176.300 -0.032 0.000 1.066 98 D CA 0.605 54.556 54.000 -0.082 0.000 0.861 98 D CB 0.318 41.073 40.800 -0.075 0.000 0.912 98 D HN 0.258 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.586 119.600 -0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.317 55.300 0.028 0.000 0.988 99 M CB 0.000 32.608 32.600 0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411