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 1n1i_1_D DATA FIRST_RESID 8 DATA SEQUENCE SSAHKcIDTN VPENAAcYRY LDGTEEWRcL LGFKEVGGKc VPASITcEEN DATA SEQUENCE NGGcAPEAEc TMDDKKEVEc KcTKEGSEPL FEGVFcS 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.588 174.600 -0.020 0.000 1.055 8 S CA 0.000 58.215 58.200 0.024 0.000 1.107 8 S CB 0.000 63.255 63.200 0.091 0.000 0.593 9 S N 2.019 117.692 115.700 -0.044 0.000 2.392 9 S HA -0.143 4.327 4.470 0.000 0.000 0.232 9 S C 2.113 176.650 174.600 -0.105 0.000 1.041 9 S CA 1.448 59.615 58.200 -0.056 0.000 1.026 9 S CB -1.094 62.077 63.200 -0.050 0.000 0.845 9 S HN 1.140 nan 8.310 nan 0.000 0.465 10 A N 1.614 124.331 122.820 -0.170 0.000 2.093 10 A HA -0.194 4.126 4.320 0.000 0.000 0.222 10 A C 1.905 179.266 177.584 -0.372 0.000 1.162 10 A CA 1.733 53.607 52.037 -0.273 0.000 0.655 10 A CB -0.936 17.852 19.000 -0.354 0.000 0.805 10 A HN 0.767 nan 8.150 nan 0.000 0.461 11 H N -1.219 117.712 119.070 -0.231 0.000 2.551 11 H HA 0.191 4.747 4.556 0.000 0.000 0.271 11 H C 0.412 175.501 175.328 -0.397 0.000 0.984 11 H CA 0.314 56.082 56.048 -0.465 0.000 1.164 11 H CB 0.039 29.501 29.762 -0.499 0.000 1.437 11 H HN 0.505 nan 8.280 nan 0.000 0.550 12 K N 0.965 121.297 120.400 -0.114 0.000 2.205 12 K HA 0.189 4.509 4.320 0.000 0.000 0.279 12 K C -0.406 176.148 176.600 -0.076 0.000 1.027 12 K CA -0.359 55.893 56.287 -0.059 0.000 0.932 12 K CB 0.811 33.297 32.500 -0.023 0.000 1.032 12 K HN 0.012 nan 8.250 nan 0.000 0.466 13 c N 4.831 123.401 118.600 -0.050 0.000 2.644 13 c HA 0.192 4.762 4.570 0.000 0.000 0.417 13 c C 1.777 175.857 174.090 -0.017 0.000 1.304 13 c CA -0.447 55.862 56.329 -0.032 0.000 2.035 13 c CB -0.872 41.638 42.510 0.000 0.000 2.673 13 c HN 0.957 nan 8.230 nan 0.000 0.602 14 I N -1.802 118.760 120.570 -0.012 0.000 4.592 14 I HA 0.333 4.503 4.170 0.000 0.000 0.329 14 I C 0.467 176.584 176.117 -0.000 0.000 1.309 14 I CA 0.589 61.883 61.300 -0.009 0.000 1.243 14 I CB 0.030 38.020 38.000 -0.016 0.000 1.241 14 I HN 0.411 nan 8.210 nan 0.000 0.434 15 D N 1.498 121.904 120.400 0.011 0.000 2.650 15 D HA 0.283 4.923 4.640 0.000 0.000 0.265 15 D C -0.505 175.815 176.300 0.033 0.000 1.339 15 D CA 0.325 54.336 54.000 0.018 0.000 0.816 15 D CB 0.875 41.687 40.800 0.021 0.000 1.091 15 D HN 0.098 nan 8.370 nan 0.000 0.483 16 T N 0.180 114.755 114.554 0.034 0.000 2.824 16 T HA 0.268 4.618 4.350 0.000 0.000 0.282 16 T C -0.096 174.605 174.700 0.001 0.000 0.993 16 T CA -0.683 61.449 62.100 0.053 0.000 0.967 16 T CB 1.295 70.229 68.868 0.111 0.000 0.960 16 T HN -0.119 nan 8.240 nan 0.000 0.441 17 N N 2.939 121.627 118.700 -0.020 0.000 2.605 17 N HA 0.211 4.951 4.740 0.000 0.000 0.258 17 N C -0.333 175.055 175.510 -0.203 0.000 1.156 17 N CA -0.170 52.830 53.050 -0.084 0.000 1.008 17 N CB 0.064 38.510 38.487 -0.068 0.000 1.354 17 N HN 0.317 nan 8.380 nan 0.000 0.509 18 V N 4.583 124.374 119.914 -0.205 0.000 2.479 18 V HA 0.160 4.280 4.120 0.000 0.000 0.281 18 V C -1.530 174.313 176.094 -0.418 0.000 1.031 18 V CA -1.163 60.934 62.300 -0.338 0.000 1.038 18 V CB 0.291 32.005 31.823 -0.180 0.000 0.981 18 V HN 0.600 nan 8.190 nan 0.000 0.478 19 P HA 0.171 nan 4.420 nan 0.000 0.270 19 P C -0.230 176.851 177.300 -0.365 0.000 1.223 19 P CA -0.445 62.326 63.100 -0.549 0.000 0.785 19 P CB 0.520 31.723 31.700 -0.829 0.000 0.923 20 E N 1.993 122.033 120.200 -0.267 0.000 2.384 20 E HA 0.034 4.384 4.350 0.000 0.000 0.266 20 E C 0.005 176.428 176.600 -0.294 0.000 1.012 20 E CA 0.327 56.592 56.400 -0.225 0.000 0.901 20 E CB -0.374 29.229 29.700 -0.163 0.000 0.967 20 E HN 0.326 nan 8.360 nan 0.000 0.435 21 N N 0.868 119.359 118.700 -0.349 0.000 2.780 21 N HA -0.196 4.544 4.740 0.000 0.000 0.248 21 N C -1.350 173.923 175.510 -0.394 0.000 1.102 21 N CA 1.048 53.748 53.050 -0.584 0.000 0.697 21 N CB -1.654 36.152 38.487 -1.135 0.000 1.028 21 N HN 0.442 nan 8.380 nan 0.000 0.554 22 A N -0.916 121.759 122.820 -0.241 0.000 2.527 22 A HA 0.957 5.277 4.320 0.000 0.000 0.293 22 A C -0.754 176.742 177.584 -0.146 0.000 1.117 22 A CA 0.070 52.038 52.037 -0.116 0.000 0.723 22 A CB 1.869 20.810 19.000 -0.098 0.000 1.313 22 A HN 0.538 nan 8.150 nan 0.000 0.411 23 A N -0.669 122.063 122.820 -0.146 0.000 2.380 23 A HA 0.739 5.059 4.320 0.000 0.000 0.315 23 A C -0.671 176.835 177.584 -0.130 0.000 1.101 23 A CA -0.403 51.327 52.037 -0.511 0.000 0.771 23 A CB 1.096 19.381 19.000 -1.193 0.000 1.287 23 A HN 1.964 nan 8.150 nan 0.000 0.436 24 c N 0.878 119.344 118.600 -0.224 0.000 2.626 24 c HA 0.819 5.389 4.570 0.000 0.000 0.310 24 c C -1.606 172.411 174.090 -0.121 0.000 1.191 24 c CA -0.585 55.755 56.329 0.018 0.000 1.517 24 c CB 0.865 43.414 42.510 0.065 0.000 2.102 24 c HN 0.879 nan 8.230 nan 0.000 0.479 25 Y N 4.258 124.307 120.300 -0.418 0.000 2.391 25 Y HA 0.629 5.179 4.550 0.000 0.000 0.341 25 Y C -0.213 175.440 175.900 -0.412 0.000 0.965 25 Y CA -0.549 57.164 58.100 -0.644 0.000 1.067 25 Y CB 0.849 38.394 38.460 -1.525 0.000 1.199 25 Y HN 0.794 nan 8.280 nan 0.000 0.450 26 R N 5.746 125.776 120.500 -0.784 0.000 2.295 26 R HA 0.368 4.708 4.340 0.000 0.000 0.324 26 R C -1.633 174.346 176.300 -0.534 0.000 0.968 26 R CA -0.396 55.439 56.100 -0.441 0.000 0.837 26 R CB 0.535 30.692 30.300 -0.237 0.000 1.133 26 R HN 0.748 nan 8.270 nan 0.000 0.450 27 Y N 3.111 123.348 120.300 -0.105 0.000 2.316 27 Y HA 0.056 4.606 4.550 0.000 0.000 0.324 27 Y C 1.267 177.181 175.900 0.023 0.000 1.267 27 Y CA -0.748 57.386 58.100 0.057 0.000 1.311 27 Y CB 0.751 39.294 38.460 0.138 0.000 1.267 27 Y HN 0.509 nan 8.280 nan 0.000 0.516 28 L N 1.431 122.791 121.223 0.227 0.000 2.261 28 L HA -0.206 4.134 4.340 0.000 0.000 0.216 28 L C 1.752 178.665 176.870 0.072 0.000 1.114 28 L CA 1.588 56.476 54.840 0.080 0.000 0.777 28 L CB -1.004 41.106 42.059 0.086 0.000 0.910 28 L HN 0.757 nan 8.230 nan 0.000 0.440 29 D N -1.813 118.654 120.400 0.112 0.000 2.349 29 D HA 0.102 4.742 4.640 0.000 0.000 0.224 29 D C 1.603 177.937 176.300 0.057 0.000 1.029 29 D CA 0.796 54.835 54.000 0.065 0.000 0.879 29 D CB -0.020 40.810 40.800 0.049 0.000 0.906 29 D HN 0.281 nan 8.370 nan 0.000 0.528 30 G N -0.632 108.211 108.800 0.072 0.000 2.213 30 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 30 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 30 G C 0.467 175.417 174.900 0.084 0.000 0.991 30 G CA 0.220 45.352 45.100 0.053 0.000 0.629 30 G HN 0.469 nan 8.290 nan 0.000 0.517 31 T N 1.764 116.398 114.554 0.133 0.000 2.918 31 T HA 0.495 4.845 4.350 0.000 0.000 0.302 31 T C -0.010 174.850 174.700 0.267 0.000 1.045 31 T CA 0.392 62.591 62.100 0.164 0.000 1.114 31 T CB 1.350 70.280 68.868 0.103 0.000 0.965 31 T HN 0.399 nan 8.240 nan 0.000 0.540 32 E N 1.589 121.917 120.200 0.212 0.000 2.234 32 E HA 0.397 4.747 4.350 0.000 0.000 0.266 32 E C -0.597 176.151 176.600 0.246 0.000 0.877 32 E CA -0.632 55.888 56.400 0.200 0.000 0.758 32 E CB 2.319 32.091 29.700 0.121 0.000 1.170 32 E HN 0.656 nan 8.360 nan 0.000 0.415 33 E N 4.611 124.989 120.200 0.296 0.000 2.272 33 E HA 0.320 4.670 4.350 0.000 0.000 0.269 33 E C -1.298 175.528 176.600 0.375 0.000 0.877 33 E CA -0.828 55.751 56.400 0.297 0.000 0.755 33 E CB 1.452 31.410 29.700 0.430 0.000 1.192 33 E HN 0.532 nan 8.360 nan 0.000 0.422 34 W N 3.459 124.886 121.300 0.213 0.000 2.627 34 W HA 0.721 5.381 4.660 -0.000 0.000 0.339 34 W C -1.047 175.545 176.519 0.122 0.000 1.058 34 W CA -1.050 56.394 57.345 0.165 0.000 1.223 34 W CB 0.831 30.320 29.460 0.050 0.000 1.389 34 W HN 0.444 nan 8.180 nan 0.000 0.541 35 R N 1.467 122.181 120.500 0.356 0.000 2.725 35 R HA 0.449 4.789 4.340 0.000 0.000 0.277 35 R C -0.880 175.538 176.300 0.197 0.000 0.987 35 R CA -0.668 55.479 56.100 0.078 0.000 0.901 35 R CB 2.202 32.322 30.300 -0.301 0.000 1.207 35 R HN 0.447 nan 8.270 nan 0.000 0.463 36 c N 2.417 121.132 118.600 0.191 0.000 2.689 36 c HA 0.212 4.782 4.570 0.000 0.000 0.409 36 c C 0.915 175.060 174.090 0.091 0.000 1.293 36 c CA -0.438 55.988 56.329 0.161 0.000 2.136 36 c CB -0.481 42.156 42.510 0.211 0.000 2.719 36 c HN 0.549 nan 8.230 nan 0.000 0.644 37 L N 2.666 123.932 121.223 0.073 0.000 2.453 37 L HA 0.286 4.626 4.340 0.000 0.000 0.261 37 L C 0.376 177.407 176.870 0.268 0.000 1.179 37 L CA -0.415 54.500 54.840 0.126 0.000 0.813 37 L CB 0.076 42.177 42.059 0.069 0.000 1.110 37 L HN 0.515 nan 8.230 nan 0.000 0.466 38 L N 1.842 123.187 121.223 0.204 0.000 2.573 38 L HA -0.054 4.286 4.340 0.000 0.000 0.290 38 L C 1.334 178.339 176.870 0.224 0.000 1.247 38 L CA 1.072 56.011 54.840 0.166 0.000 0.876 38 L CB -0.256 41.870 42.059 0.112 0.000 1.123 38 L HN 1.019 nan 8.230 nan 0.000 0.505 39 G N 1.871 110.709 108.800 0.063 0.000 2.176 39 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 39 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 39 G C -0.230 174.387 174.900 -0.473 0.000 0.979 39 G CA -0.327 44.669 45.100 -0.173 0.000 0.641 39 G HN 0.394 nan 8.290 nan 0.000 0.530 40 F N 0.179 120.140 119.950 0.020 0.000 2.563 40 F HA 0.726 5.253 4.527 0.000 0.000 0.316 40 F C 0.230 176.047 175.800 0.028 0.000 1.076 40 F CA -0.991 57.023 58.000 0.025 0.000 0.921 40 F CB 2.182 41.201 39.000 0.031 0.000 1.209 40 F HN 0.022 nan 8.300 nan 0.000 0.462 41 K N 1.617 122.129 120.400 0.187 0.000 2.259 41 K HA 0.298 4.618 4.320 0.000 0.000 0.252 41 K C -0.864 175.826 176.600 0.149 0.000 0.936 41 K CA -0.616 55.745 56.287 0.124 0.000 0.810 41 K CB 1.701 34.236 32.500 0.060 0.000 1.143 41 K HN 0.781 nan 8.250 nan 0.000 0.427 42 E N 3.009 123.290 120.200 0.134 0.000 2.166 42 E HA 0.157 4.507 4.350 0.000 0.000 0.279 42 E C -1.346 175.323 176.600 0.115 0.000 1.095 42 E CA -0.362 56.134 56.400 0.161 0.000 0.888 42 E CB 0.786 30.576 29.700 0.150 0.000 1.041 42 E HN 0.234 nan 8.360 nan 0.000 0.414 43 V N 3.813 123.797 119.914 0.117 0.000 2.488 43 V HA 0.367 4.487 4.120 0.000 0.000 0.293 43 V C 0.441 176.584 176.094 0.082 0.000 1.027 43 V CA -0.245 62.105 62.300 0.083 0.000 0.862 43 V CB 1.472 33.335 31.823 0.067 0.000 1.008 43 V HN 0.926 nan 8.190 nan 0.000 0.428 44 G N 3.549 112.395 108.800 0.076 0.000 2.350 44 G HA2 0.111 4.071 3.960 0.000 0.000 0.298 44 G HA3 0.111 4.071 3.960 0.000 0.000 0.298 44 G C 1.161 176.114 174.900 0.088 0.000 1.037 44 G CA 0.601 45.743 45.100 0.070 0.000 1.074 44 G HN 2.400 nan 8.290 nan 0.000 0.511 45 G N -1.307 107.579 108.800 0.143 0.000 2.180 45 G HA2 -0.294 3.666 3.960 0.000 0.000 0.263 45 G HA3 -0.294 3.666 3.960 0.000 0.000 0.263 45 G C 0.371 175.338 174.900 0.111 0.000 0.989 45 G CA 1.480 46.697 45.100 0.196 0.000 0.692 45 G HN 1.108 nan 8.290 nan 0.000 0.526 46 K N -1.390 119.069 120.400 0.098 0.000 2.444 46 K HA 0.601 4.921 4.320 0.000 0.000 0.252 46 K C -0.751 175.899 176.600 0.083 0.000 0.993 46 K CA -0.771 55.527 56.287 0.019 0.000 0.847 46 K CB 2.016 34.518 32.500 0.004 0.000 1.340 46 K HN 0.052 nan 8.250 nan 0.000 0.446 47 c N 2.685 121.308 118.600 0.038 0.000 2.239 47 c HA 0.392 4.962 4.570 0.000 0.000 0.323 47 c C 0.111 174.331 174.090 0.217 0.000 1.205 47 c CA -0.823 55.581 56.329 0.125 0.000 1.584 47 c CB -0.508 42.017 42.510 0.025 0.000 2.201 47 c HN 0.504 nan 8.230 nan 0.000 0.475 48 V N 2.278 122.353 119.914 0.268 0.000 2.630 48 V HA 0.658 4.778 4.120 0.000 0.000 0.305 48 V C -2.762 173.473 176.094 0.235 0.000 1.046 48 V CA -2.750 59.710 62.300 0.267 0.000 0.934 48 V CB 1.047 32.945 31.823 0.126 0.000 1.003 48 V HN 0.541 nan 8.190 nan 0.000 0.451 49 P HA 0.415 nan 4.420 nan 0.000 0.265 49 P C -0.361 176.820 177.300 -0.197 0.000 1.187 49 P CA 0.725 63.626 63.100 -0.333 0.000 0.766 49 P CB 0.565 32.142 31.700 -0.205 0.000 0.820 50 A N 1.912 124.575 122.820 -0.261 0.000 2.608 50 A HA 0.559 4.879 4.320 0.000 0.000 0.292 50 A C -0.642 176.865 177.584 -0.128 0.000 1.066 50 A CA -0.527 51.430 52.037 -0.134 0.000 0.676 50 A CB 1.062 20.020 19.000 -0.071 0.000 1.277 50 A HN 0.340 nan 8.150 nan 0.000 0.413 51 S N 1.192 116.845 115.700 -0.079 0.000 2.448 51 S HA 0.535 5.005 4.470 0.000 0.000 0.279 51 S C 0.136 174.706 174.600 -0.050 0.000 1.195 51 S CA -0.443 57.719 58.200 -0.063 0.000 1.051 51 S CB -0.911 62.263 63.200 -0.044 0.000 0.948 51 S HN 1.143 nan 8.310 nan 0.000 0.493 52 I N 3.286 123.826 120.570 -0.050 0.000 2.498 52 I HA 0.797 4.967 4.170 0.000 0.000 0.301 52 I C -0.237 175.866 176.117 -0.024 0.000 0.984 52 I CA -0.613 60.667 61.300 -0.034 0.000 1.204 52 I CB 2.070 40.050 38.000 -0.032 0.000 1.362 52 I HN 0.585 nan 8.210 nan 0.000 0.471 53 T N 0.877 115.420 114.554 -0.019 0.000 2.893 53 T HA 0.316 4.666 4.350 0.000 0.000 0.293 53 T C 0.489 175.181 174.700 -0.013 0.000 1.027 53 T CA -0.662 61.428 62.100 -0.015 0.000 0.988 53 T CB 1.366 70.225 68.868 -0.014 0.000 1.043 53 T HN 0.809 nan 8.240 nan 0.000 0.461 54 c N 1.316 119.909 118.600 -0.012 0.000 2.419 54 c HA 0.004 4.574 4.570 0.000 0.000 0.281 54 c C 2.548 176.631 174.090 -0.012 0.000 1.336 54 c CA 0.759 57.081 56.329 -0.011 0.000 1.770 54 c CB -1.286 41.218 42.510 -0.009 0.000 1.929 54 c HN 1.032 nan 8.230 nan 0.000 0.509 55 E N 0.800 120.993 120.200 -0.012 0.000 2.110 55 E HA -0.079 4.271 4.350 0.000 0.000 0.193 55 E C 0.683 177.275 176.600 -0.013 0.000 0.988 55 E CA 0.872 57.266 56.400 -0.011 0.000 0.804 55 E CB -0.018 29.676 29.700 -0.010 0.000 0.745 55 E HN 0.702 nan 8.360 nan 0.000 0.458 56 E N 0.433 120.625 120.200 -0.013 0.000 2.179 56 E HA 0.192 4.542 4.350 0.000 0.000 0.275 56 E C -0.431 176.159 176.600 -0.017 0.000 0.945 56 E CA -0.388 56.004 56.400 -0.014 0.000 0.792 56 E CB 1.068 30.760 29.700 -0.012 0.000 1.125 56 E HN 0.133 nan 8.360 nan 0.000 0.397 57 N N 3.066 121.754 118.700 -0.020 0.000 2.696 57 N HA -0.312 4.428 4.740 0.000 0.000 0.249 57 N C -0.289 175.203 175.510 -0.029 0.000 1.090 57 N CA 0.498 53.532 53.050 -0.027 0.000 0.716 57 N CB -0.666 37.806 38.487 -0.024 0.000 1.020 57 N HN 0.747 nan 8.380 nan 0.000 0.548 58 N N -0.679 118.006 118.700 -0.025 0.000 2.716 58 N HA -0.208 4.532 4.740 0.000 0.000 0.250 58 N C 0.782 176.279 175.510 -0.022 0.000 1.033 58 N CA 2.298 55.334 53.050 -0.024 0.000 0.727 58 N CB -1.396 37.074 38.487 -0.030 0.000 0.950 58 N HN 0.841 nan 8.380 nan 0.000 0.541 59 G N -1.644 107.146 108.800 -0.017 0.000 2.186 59 G HA2 -0.095 3.865 3.960 0.000 0.000 0.266 59 G HA3 -0.095 3.865 3.960 0.000 0.000 0.266 59 G C 1.572 176.466 174.900 -0.010 0.000 0.982 59 G CA 1.131 46.223 45.100 -0.012 0.000 0.670 59 G HN 1.851 nan 8.290 nan 0.000 0.533 60 G N -2.590 106.199 108.800 -0.018 0.000 2.175 60 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 60 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 60 G C 0.804 175.679 174.900 -0.042 0.000 0.982 60 G CA 0.566 45.654 45.100 -0.020 0.000 0.641 60 G HN 1.495 nan 8.290 nan 0.000 0.527 61 c N 1.571 120.148 118.600 -0.038 0.000 2.649 61 c HA 0.692 5.262 4.570 0.000 0.000 0.377 61 c C 1.708 175.748 174.090 -0.084 0.000 1.321 61 c CA 0.057 56.358 56.329 -0.046 0.000 2.368 61 c CB 0.457 42.952 42.510 -0.026 0.000 2.597 61 c HN 1.262 nan 8.230 nan 0.000 0.678 62 A N 2.604 125.366 122.820 -0.097 0.000 2.507 62 A HA 0.250 4.570 4.320 0.000 0.000 0.235 62 A C -1.269 176.270 177.584 -0.075 0.000 1.070 62 A CA -0.437 51.526 52.037 -0.123 0.000 0.768 62 A CB -0.473 18.472 19.000 -0.092 0.000 1.011 62 A HN 0.752 nan 8.150 nan 0.000 0.502 63 P HA -0.165 nan 4.420 nan 0.000 0.218 63 P C 0.903 178.185 177.300 -0.030 0.000 1.148 63 P CA 1.575 64.647 63.100 -0.047 0.000 0.822 63 P CB 0.167 31.841 31.700 -0.043 0.000 0.784 64 E N -0.752 119.434 120.200 -0.023 0.000 2.359 64 E HA 0.242 4.592 4.350 0.000 0.000 0.187 64 E C 0.110 176.703 176.600 -0.012 0.000 1.081 64 E CA -0.213 56.180 56.400 -0.012 0.000 0.929 64 E CB -0.288 29.412 29.700 -0.001 0.000 1.086 64 E HN 0.023 nan 8.360 nan 0.000 0.462 65 A N 0.640 123.450 122.820 -0.018 0.000 2.386 65 A HA 0.513 4.833 4.320 0.000 0.000 0.308 65 A C -0.774 176.803 177.584 -0.012 0.000 1.128 65 A CA -0.757 51.272 52.037 -0.013 0.000 0.789 65 A CB 1.344 20.335 19.000 -0.015 0.000 1.325 65 A HN 0.194 nan 8.150 nan 0.000 0.437 66 E N 0.104 120.299 120.200 -0.008 0.000 2.174 66 E HA 0.421 4.771 4.350 0.000 0.000 0.282 66 E C -1.063 175.533 176.600 -0.006 0.000 0.992 66 E CA -0.462 55.934 56.400 -0.007 0.000 0.803 66 E CB 1.127 30.824 29.700 -0.004 0.000 1.090 66 E HN 0.691 nan 8.360 nan 0.000 0.396 67 c N 4.239 122.834 118.600 -0.008 0.000 2.350 67 c HA 0.740 5.310 4.570 0.000 0.000 0.348 67 c C -0.289 173.798 174.090 -0.005 0.000 1.260 67 c CA 0.029 56.354 56.329 -0.006 0.000 1.966 67 c CB -0.181 42.324 42.510 -0.010 0.000 2.380 67 c HN 0.817 nan 8.230 nan 0.000 0.535 68 T N 4.933 119.485 114.554 -0.003 0.000 2.923 68 T HA 0.548 4.898 4.350 0.000 0.000 0.311 68 T C -0.967 173.732 174.700 -0.002 0.000 1.183 68 T CA -0.805 61.294 62.100 -0.002 0.000 1.020 68 T CB 1.353 70.221 68.868 -0.001 0.000 1.165 68 T HN 0.585 nan 8.240 nan 0.000 0.482 69 M N 2.904 122.502 119.600 -0.003 0.000 2.167 69 M HA 0.408 4.888 4.480 0.000 0.000 0.333 69 M C -0.834 175.465 176.300 -0.002 0.000 1.030 69 M CA -0.515 54.783 55.300 -0.003 0.000 0.963 69 M CB 1.524 34.121 32.600 -0.005 0.000 1.589 69 M HN 0.726 nan 8.290 nan 0.000 0.431 70 D N 1.577 121.977 120.400 -0.001 0.000 2.411 70 D HA 0.107 4.747 4.640 0.000 0.000 0.251 70 D C 0.729 177.029 176.300 -0.001 0.000 1.201 70 D CA -0.304 53.696 54.000 -0.000 0.000 0.996 70 D CB 1.014 41.815 40.800 0.001 0.000 1.101 70 D HN 0.476 nan 8.370 nan 0.000 0.504 71 D N -0.099 120.300 120.400 -0.001 0.000 2.263 71 D HA -0.115 4.525 4.640 0.000 0.000 0.208 71 D C 0.824 177.123 176.300 -0.002 0.000 0.971 71 D CA 0.912 54.911 54.000 -0.002 0.000 0.867 71 D CB 0.243 41.042 40.800 -0.001 0.000 0.929 71 D HN 0.277 nan 8.370 nan 0.000 0.492 72 K N 0.738 121.138 120.400 -0.001 0.000 2.522 72 K HA 0.040 4.360 4.320 0.000 0.000 0.194 72 K C 0.313 176.911 176.600 -0.003 0.000 1.026 72 K CA -0.034 56.252 56.287 -0.001 0.000 1.119 72 K CB 0.283 32.784 32.500 0.001 0.000 0.856 72 K HN 0.017 nan 8.250 nan 0.000 0.513 73 K N 1.362 121.760 120.400 -0.004 0.000 3.020 73 K HA -0.219 4.101 4.320 0.000 0.000 0.266 73 K C -0.587 176.009 176.600 -0.007 0.000 1.067 73 K CA 1.195 57.478 56.287 -0.007 0.000 0.780 73 K CB -1.476 31.018 32.500 -0.009 0.000 1.220 73 K HN 0.576 nan 8.250 nan 0.000 0.483 74 E N -0.321 119.877 120.200 -0.003 0.000 2.166 74 E HA 0.423 4.773 4.350 0.000 0.000 0.275 74 E C -0.284 176.317 176.600 0.002 0.000 0.941 74 E CA -1.084 55.316 56.400 -0.000 0.000 0.784 74 E CB 1.671 31.373 29.700 0.004 0.000 1.115 74 E HN -0.057 nan 8.360 nan 0.000 0.399 75 V N 2.965 122.881 119.914 0.003 0.000 2.555 75 V HA 0.118 4.238 4.120 0.000 0.000 0.286 75 V C 0.220 176.321 176.094 0.012 0.000 1.044 75 V CA 0.052 62.355 62.300 0.005 0.000 1.026 75 V CB 0.775 32.601 31.823 0.005 0.000 0.981 75 V HN 0.788 nan 8.190 nan 0.000 0.480 76 E N 3.128 123.334 120.200 0.009 0.000 2.210 76 E HA 0.491 4.841 4.350 0.000 0.000 0.266 76 E C -1.598 175.008 176.600 0.010 0.000 0.883 76 E CA -0.566 55.842 56.400 0.012 0.000 0.761 76 E CB 1.724 31.429 29.700 0.009 0.000 1.156 76 E HN 0.759 nan 8.360 nan 0.000 0.412 77 c N 3.875 122.483 118.600 0.013 0.000 2.351 77 c HA 0.535 5.105 4.570 0.000 0.000 0.326 77 c C -0.367 173.728 174.090 0.009 0.000 1.272 77 c CA -0.807 55.527 56.329 0.009 0.000 1.650 77 c CB 0.450 42.967 42.510 0.012 0.000 2.257 77 c HN 0.612 nan 8.230 nan 0.000 0.505 78 K N 1.412 121.814 120.400 0.004 0.000 2.397 78 K HA 0.459 4.779 4.320 0.000 0.000 0.253 78 K C -1.327 175.274 176.600 0.001 0.000 0.932 78 K CA -0.346 55.943 56.287 0.003 0.000 0.795 78 K CB 1.563 34.065 32.500 0.002 0.000 1.159 78 K HN 0.673 nan 8.250 nan 0.000 0.424 79 c N 3.165 121.766 118.600 0.002 0.000 2.116 79 c HA 0.073 4.643 4.570 0.000 0.000 0.367 79 c C 1.959 176.050 174.090 0.001 0.000 1.039 79 c CA -0.704 55.625 56.329 0.001 0.000 1.465 79 c CB -1.412 41.099 42.510 0.001 0.000 1.783 79 c HN 0.946 nan 8.230 nan 0.000 0.470 80 T N -0.700 113.855 114.554 0.001 0.000 2.849 80 T HA -0.212 4.138 4.350 0.000 0.000 0.270 80 T C 0.819 175.521 174.700 0.003 0.000 1.066 80 T CA 0.934 63.035 62.100 0.002 0.000 1.130 80 T CB 0.051 68.919 68.868 0.001 0.000 0.864 80 T HN 0.622 nan 8.240 nan 0.000 0.481 81 K N 3.373 123.775 120.400 0.003 0.000 2.485 81 K HA -0.001 4.319 4.320 0.000 0.000 0.277 81 K C 0.263 176.867 176.600 0.006 0.000 0.990 81 K CA -0.100 56.190 56.287 0.006 0.000 0.994 81 K CB 0.264 32.768 32.500 0.007 0.000 0.906 81 K HN 0.670 nan 8.250 nan 0.000 0.488 82 E N 3.303 123.507 120.200 0.007 0.000 2.257 82 E HA 0.262 4.612 4.350 0.000 0.000 0.278 82 E C 0.584 177.190 176.600 0.010 0.000 1.049 82 E CA -0.079 56.326 56.400 0.008 0.000 0.876 82 E CB 0.660 30.364 29.700 0.008 0.000 1.035 82 E HN 0.800 nan 8.360 nan 0.000 0.419 83 G N 2.856 111.662 108.800 0.010 0.000 2.308 83 G HA2 -0.320 3.640 3.960 0.000 0.000 0.221 83 G HA3 -0.320 3.640 3.960 0.000 0.000 0.221 83 G C 0.447 175.353 174.900 0.012 0.000 1.032 83 G CA 0.041 45.148 45.100 0.013 0.000 0.623 83 G HN 0.714 nan 8.290 nan 0.000 0.506 84 S N 1.218 116.923 115.700 0.009 0.000 2.576 84 S HA 0.563 5.033 4.470 0.000 0.000 0.276 84 S C -0.268 174.332 174.600 -0.001 0.000 1.339 84 S CA 0.182 58.384 58.200 0.004 0.000 1.039 84 S CB 0.890 64.092 63.200 0.003 0.000 0.902 84 S HN 0.376 nan 8.310 nan 0.000 0.516 85 E N 2.865 123.060 120.200 -0.008 0.000 2.343 85 E HA 0.462 4.812 4.350 0.000 0.000 0.270 85 E C -2.745 173.849 176.600 -0.011 0.000 0.895 85 E CA -2.362 54.032 56.400 -0.009 0.000 0.767 85 E CB 1.670 31.364 29.700 -0.011 0.000 1.248 85 E HN 0.394 nan 8.360 nan 0.000 0.440 86 P HA 0.225 nan 4.420 nan 0.000 0.284 86 P C -0.517 176.786 177.300 0.005 0.000 1.343 86 P CA -0.433 62.674 63.100 0.011 0.000 0.826 86 P CB 0.451 32.160 31.700 0.015 0.000 0.956 87 L N 4.954 126.200 121.223 0.039 0.000 2.357 87 L HA 0.373 4.713 4.340 0.000 0.000 0.273 87 L C 0.961 177.930 176.870 0.164 0.000 1.080 87 L CA -0.490 54.345 54.840 -0.009 0.000 0.803 87 L CB -0.762 41.318 42.059 0.034 0.000 1.174 87 L HN 0.399 nan 8.230 nan 0.000 0.443 88 F N 1.116 121.127 119.950 0.103 0.000 2.866 88 F HA -0.253 4.274 4.527 -0.000 0.000 0.254 88 F C 1.228 177.076 175.800 0.081 0.000 1.009 88 F CA 0.941 59.007 58.000 0.111 0.000 0.907 88 F CB -1.830 37.282 39.000 0.186 0.000 0.859 88 F HN 0.781 nan 8.300 nan 0.000 0.842 89 E N -1.773 118.506 120.200 0.132 0.000 2.883 89 E HA -0.281 4.069 4.350 0.000 0.000 0.271 89 E C 1.475 178.128 176.600 0.088 0.000 1.049 89 E CA 0.920 57.377 56.400 0.096 0.000 0.817 89 E CB -1.438 28.326 29.700 0.107 0.000 1.407 89 E HN 1.433 nan 8.360 nan 0.000 0.434 90 G N -1.356 107.505 108.800 0.103 0.000 2.159 90 G HA2 -0.318 3.642 3.960 0.000 0.000 0.227 90 G HA3 -0.318 3.642 3.960 0.000 0.000 0.227 90 G C 0.732 175.660 174.900 0.046 0.000 0.986 90 G CA 0.122 45.261 45.100 0.066 0.000 0.651 90 G HN 0.270 nan 8.290 nan 0.000 0.523 91 V N -0.640 119.325 119.914 0.086 0.000 2.759 91 V HA 0.251 4.371 4.120 0.000 0.000 0.256 91 V C 0.917 176.835 176.094 -0.293 0.000 1.080 91 V CA 1.629 63.883 62.300 -0.075 0.000 1.101 91 V CB -0.426 31.380 31.823 -0.028 0.000 0.698 91 V HN 0.333 nan 8.190 nan 0.000 0.477 92 F N -2.095 117.881 119.950 0.043 0.000 2.565 92 F HA 0.538 5.065 4.527 0.000 0.000 0.313 92 F C -0.304 175.434 175.800 -0.104 0.000 1.091 92 F CA -0.866 57.093 58.000 -0.069 0.000 0.915 92 F CB 1.457 40.389 39.000 -0.114 0.000 1.208 92 F HN -0.303 nan 8.300 nan 0.000 0.453 93 c N 2.132 120.767 118.600 0.059 0.000 2.319 93 c HA 0.634 5.204 4.570 0.000 0.000 0.323 93 c C 0.478 174.516 174.090 -0.086 0.000 1.277 93 c CA -0.663 55.661 56.329 -0.008 0.000 1.517 93 c CB 0.674 43.183 42.510 -0.002 0.000 2.206 93 c HN 0.864 nan 8.230 nan 0.000 0.486 94 S N 0.000 115.635 115.700 -0.108 0.000 2.498 94 S HA 0.000 4.470 4.470 0.000 0.000 0.327 94 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 94 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517