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 3low_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA CRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.343 176.300 0.072 0.000 1.140 0 M CA 0.000 55.342 55.300 0.069 0.000 0.988 0 M CB 0.000 32.644 32.600 0.073 0.000 1.302 1 I N 0.428 121.066 120.570 0.112 0.000 2.827 1 I HA 0.769 4.939 4.170 0.000 0.000 0.298 1 I C -2.063 174.202 176.117 0.246 0.000 1.235 1 I CA -0.088 61.274 61.300 0.104 0.000 1.021 1 I CB 2.267 40.263 38.000 -0.007 0.000 1.259 1 I HN 1.048 nan 8.210 nan 0.000 0.427 2 Q N 6.599 126.503 119.800 0.175 0.000 2.284 2 Q HA 0.551 4.891 4.340 0.000 0.000 0.269 2 Q C -1.814 174.266 176.000 0.134 0.000 1.026 2 Q CA -0.897 55.014 55.803 0.181 0.000 0.831 2 Q CB 1.897 30.704 28.738 0.115 0.000 1.322 2 Q HN 0.619 nan 8.270 nan 0.000 0.419 3 R N 2.138 122.730 120.500 0.154 0.000 2.533 3 R HA 0.359 4.699 4.340 0.000 0.000 0.288 3 R C -1.378 175.001 176.300 0.131 0.000 1.039 3 R CA -0.475 55.697 56.100 0.120 0.000 0.909 3 R CB 2.327 32.700 30.300 0.122 0.000 1.195 3 R HN 0.774 nan 8.270 nan 0.000 0.438 4 T N 5.949 120.555 114.554 0.087 0.000 2.834 4 T HA 0.195 4.546 4.350 0.000 0.000 0.298 4 T C -1.994 172.756 174.700 0.084 0.000 0.966 4 T CA -0.834 61.308 62.100 0.071 0.000 1.141 4 T CB 0.691 69.580 68.868 0.035 0.000 0.905 4 T HN 0.306 nan 8.240 nan 0.000 0.535 5 P HA 0.140 nan 4.420 nan 0.000 0.268 5 P C -0.324 176.987 177.300 0.019 0.000 1.205 5 P CA -0.397 62.759 63.100 0.093 0.000 0.771 5 P CB 0.792 32.481 31.700 -0.019 0.000 0.858 6 K N 2.301 122.701 120.400 -0.000 0.000 2.143 6 K HA 0.416 4.736 4.320 0.000 0.000 0.272 6 K C -0.813 175.751 176.600 -0.060 0.000 1.001 6 K CA -0.705 55.563 56.287 -0.031 0.000 0.915 6 K CB 0.332 32.809 32.500 -0.038 0.000 1.047 6 K HN 0.295 nan 8.250 nan 0.000 0.458 7 I N 3.704 124.256 120.570 -0.029 0.000 2.410 7 I HA 0.192 4.362 4.170 0.000 0.000 0.286 7 I C -0.805 175.342 176.117 0.050 0.000 1.009 7 I CA -0.198 61.096 61.300 -0.009 0.000 1.111 7 I CB 1.867 39.861 38.000 -0.010 0.000 1.262 7 I HN 0.516 nan 8.210 nan 0.000 0.443 8 Q N 5.151 125.026 119.800 0.124 0.000 2.331 8 Q HA 0.734 5.074 4.340 0.000 0.000 0.267 8 Q C -1.252 174.932 176.000 0.306 0.000 1.006 8 Q CA -0.875 55.064 55.803 0.227 0.000 0.818 8 Q CB 3.172 32.089 28.738 0.299 0.000 1.276 8 Q HN 0.396 nan 8.270 nan 0.000 0.450 9 V N 3.802 123.867 119.914 0.252 0.000 2.378 9 V HA 0.579 4.699 4.120 0.000 0.000 0.288 9 V C -1.017 175.224 176.094 0.245 0.000 1.016 9 V CA -0.773 61.629 62.300 0.170 0.000 0.840 9 V CB 0.006 31.877 31.823 0.080 0.000 0.994 9 V HN 0.741 nan 8.190 nan 0.000 0.431 10 Y N 1.519 121.844 120.300 0.042 0.000 2.624 10 Y HA 0.750 5.301 4.550 0.001 0.000 0.334 10 Y C -0.386 175.527 175.900 0.023 0.000 1.155 10 Y CA -1.051 57.066 58.100 0.028 0.000 1.046 10 Y CB 1.580 40.053 38.460 0.021 0.000 1.316 10 Y HN 0.357 nan 8.280 nan 0.000 0.457 11 S N 1.447 117.212 115.700 0.108 0.000 2.565 11 S HA 0.270 4.740 4.470 0.000 0.000 0.274 11 S C 1.139 175.790 174.600 0.084 0.000 1.309 11 S CA -0.305 57.918 58.200 0.039 0.000 1.043 11 S CB 1.061 64.303 63.200 0.070 0.000 0.939 11 S HN 0.873 nan 8.310 nan 0.000 0.504 12 R N 2.710 123.179 120.500 -0.052 0.000 2.132 12 R HA -0.097 4.243 4.340 0.000 0.000 0.233 12 R C 0.465 176.629 176.300 -0.227 0.000 1.125 12 R CA 1.846 57.825 56.100 -0.202 0.000 0.914 12 R CB -0.291 29.734 30.300 -0.458 0.000 0.845 12 R HN 0.749 nan 8.270 nan 0.000 0.431 13 H N -0.566 118.565 119.070 0.102 0.000 2.544 13 H HA 0.330 4.885 4.556 -0.000 0.000 0.342 13 H C -2.138 173.234 175.328 0.073 0.000 1.185 13 H CA -2.899 53.194 56.048 0.076 0.000 1.264 13 H CB 0.120 29.922 29.762 0.067 0.000 1.607 13 H HN 0.120 nan 8.280 nan 0.000 0.550 14 P HA -0.011 nan 4.420 nan 0.000 0.261 14 P C -0.534 176.835 177.300 0.115 0.000 1.173 14 P CA 0.211 63.382 63.100 0.119 0.000 0.760 14 P CB 0.154 31.906 31.700 0.088 0.000 0.783 15 A N 2.705 125.577 122.820 0.087 0.000 2.409 15 A HA 0.495 4.815 4.320 0.000 0.000 0.267 15 A C 0.599 178.215 177.584 0.054 0.000 1.127 15 A CA -0.030 52.050 52.037 0.072 0.000 0.795 15 A CB -0.455 18.579 19.000 0.055 0.000 1.061 15 A HN 0.547 nan 8.150 nan 0.000 0.502 16 E N 3.236 123.467 120.200 0.051 0.000 2.176 16 E HA 0.378 4.728 4.350 0.000 0.000 0.267 16 E C -0.411 176.205 176.600 0.027 0.000 0.893 16 E CA -0.892 55.528 56.400 0.034 0.000 0.761 16 E CB 0.555 30.273 29.700 0.030 0.000 1.133 16 E HN 0.830 nan 8.360 nan 0.000 0.409 17 N N 0.764 119.475 118.700 0.019 0.000 2.412 17 N HA 0.226 4.966 4.740 0.000 0.000 0.258 17 N C 1.272 176.788 175.510 0.010 0.000 1.236 17 N CA 1.736 54.794 53.050 0.013 0.000 0.882 17 N CB 0.864 39.357 38.487 0.010 0.000 1.066 17 N HN 1.072 nan 8.380 nan 0.000 0.465 18 G N 0.167 108.971 108.800 0.007 0.000 2.245 18 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 18 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 18 G C 0.300 175.204 174.900 0.006 0.000 0.985 18 G CA 0.870 45.972 45.100 0.004 0.000 0.625 18 G HN 0.842 nan 8.290 nan 0.000 0.536 19 K N 0.740 121.148 120.400 0.015 0.000 2.258 19 K HA 0.810 5.130 4.320 0.000 0.000 0.284 19 K C 0.537 177.156 176.600 0.032 0.000 1.051 19 K CA 0.612 56.912 56.287 0.023 0.000 0.923 19 K CB 1.162 33.679 32.500 0.029 0.000 1.046 19 K HN 1.243 nan 8.250 nan 0.000 0.474 20 S N 2.125 117.842 115.700 0.029 0.000 2.572 20 S HA 0.344 4.814 4.470 0.000 0.000 0.279 20 S C -0.102 174.549 174.600 0.084 0.000 1.341 20 S CA -0.280 57.932 58.200 0.020 0.000 1.043 20 S CB 0.168 63.371 63.200 0.005 0.000 0.887 20 S HN 0.867 nan 8.310 nan 0.000 0.516 21 N N 1.121 119.842 118.700 0.035 0.000 3.364 21 N HA 0.476 5.216 4.740 0.000 0.000 0.294 21 N C -2.128 173.379 175.510 -0.006 0.000 1.562 21 N CA -0.571 52.572 53.050 0.153 0.000 0.862 21 N CB 0.731 39.294 38.487 0.126 0.000 1.691 21 N HN 0.566 nan 8.380 nan 0.000 0.572 22 F N 0.976 120.895 119.950 -0.051 0.000 2.539 22 F HA 0.459 4.986 4.527 -0.001 0.000 0.318 22 F C -0.243 175.484 175.800 -0.123 0.000 1.135 22 F CA -0.844 57.106 58.000 -0.083 0.000 0.915 22 F CB 1.759 40.689 39.000 -0.118 0.000 1.176 22 F HN 0.209 nan 8.300 nan 0.000 0.440 23 L N 4.561 125.794 121.223 0.017 0.000 2.276 23 L HA 0.472 4.812 4.340 0.000 0.000 0.286 23 L C -0.953 175.855 176.870 -0.103 0.000 1.061 23 L CA -0.148 54.658 54.840 -0.057 0.000 0.807 23 L CB 0.409 42.439 42.059 -0.048 0.000 1.177 23 L HN 0.513 nan 8.230 nan 0.000 0.429 24 N N 3.449 121.973 118.700 -0.294 0.000 2.361 24 N HA 0.545 5.285 4.740 0.000 0.000 0.302 24 N C -1.466 173.862 175.510 -0.303 0.000 1.074 24 N CA -0.444 52.371 53.050 -0.393 0.000 0.850 24 N CB 1.765 39.725 38.487 -0.878 0.000 1.228 24 N HN 0.606 nan 8.380 nan 0.000 0.491 25 C N 2.937 122.178 119.300 -0.099 0.000 2.322 25 C HA 0.492 4.952 4.460 0.000 0.000 0.324 25 C C -1.433 173.654 174.990 0.161 0.000 1.249 25 C CA -0.682 58.351 59.018 0.025 0.000 1.453 25 C CB -1.021 26.728 27.740 0.016 0.000 2.145 25 C HN 0.752 nan 8.230 nan 0.000 0.466 26 Y N 5.936 126.301 120.300 0.109 0.000 2.356 26 Y HA 0.659 5.209 4.550 -0.001 0.000 0.334 26 Y C -0.786 175.192 175.900 0.129 0.000 0.958 26 Y CA -0.812 57.383 58.100 0.157 0.000 1.196 26 Y CB 1.225 39.850 38.460 0.274 0.000 1.137 26 Y HN 0.499 nan 8.280 nan 0.000 0.485 27 V N 6.513 126.359 119.914 -0.114 0.000 2.334 27 V HA 0.523 4.643 4.120 0.000 0.000 0.281 27 V C -0.628 175.398 176.094 -0.112 0.000 1.016 27 V CA -0.473 61.750 62.300 -0.128 0.000 0.832 27 V CB 1.035 32.793 31.823 -0.109 0.000 0.999 27 V HN 0.828 nan 8.190 nan 0.000 0.439 28 S N 2.339 117.926 115.700 -0.189 0.000 2.536 28 S HA 0.797 5.267 4.470 0.000 0.000 0.287 28 S C 0.455 175.065 174.600 0.017 0.000 1.101 28 S CA -0.118 57.963 58.200 -0.199 0.000 0.950 28 S CB 1.854 64.723 63.200 -0.552 0.000 1.056 28 S HN 2.106 nan 8.310 nan 0.000 0.481 29 G N 1.439 110.229 108.800 -0.017 0.000 2.212 29 G HA2 -0.159 3.802 3.960 0.000 0.000 0.255 29 G HA3 -0.159 3.802 3.960 0.000 0.000 0.255 29 G C -0.372 174.559 174.900 0.053 0.000 1.062 29 G CA 0.180 45.262 45.100 -0.031 0.000 0.815 29 G HN 1.525 nan 8.290 nan 0.000 0.497 30 F N -0.468 119.495 119.950 0.022 0.000 2.458 30 F HA 0.902 5.429 4.527 -0.000 0.000 0.330 30 F C 0.013 175.899 175.800 0.144 0.000 1.082 30 F CA -1.671 56.361 58.000 0.053 0.000 0.995 30 F CB 1.620 40.628 39.000 0.014 0.000 1.170 30 F HN 0.241 nan 8.300 nan 0.000 0.478 31 H N 2.441 121.605 119.070 0.156 0.000 3.087 31 H HA 0.334 4.890 4.556 -0.000 0.000 0.348 31 H C -3.047 172.360 175.328 0.132 0.000 1.092 31 H CA -1.655 54.455 56.048 0.103 0.000 1.285 31 H CB 3.039 32.834 29.762 0.055 0.000 1.875 31 H HN 0.536 nan 8.280 nan 0.000 0.512 32 P HA 0.037 nan 4.420 nan 0.000 0.286 32 P C 0.668 177.896 177.300 -0.120 0.000 1.293 32 P CA -0.148 62.561 63.100 -0.651 0.000 0.770 32 P CB 0.833 32.303 31.700 -0.384 0.000 1.206 33 S N -2.190 113.460 115.700 -0.084 0.000 2.436 33 S HA -0.060 4.411 4.470 0.000 0.000 0.228 33 S C 0.165 174.901 174.600 0.227 0.000 1.014 33 S CA 0.184 58.484 58.200 0.167 0.000 0.950 33 S CB -1.235 62.009 63.200 0.074 0.000 0.784 33 S HN 0.396 nan 8.310 nan 0.000 0.504 34 D N 1.579 122.027 120.400 0.080 0.000 2.581 34 D HA 0.463 5.103 4.640 0.000 0.000 0.238 34 D C -0.452 175.865 176.300 0.029 0.000 1.145 34 D CA 0.832 54.859 54.000 0.045 0.000 0.866 34 D CB 0.220 41.024 40.800 0.006 0.000 1.151 34 D HN 0.413 nan 8.370 nan 0.000 0.500 35 I N 0.687 121.252 120.570 -0.010 0.000 2.947 35 I HA 0.216 4.386 4.170 0.000 0.000 0.301 35 I C -1.734 174.333 176.117 -0.084 0.000 1.453 35 I CA -0.665 60.572 61.300 -0.106 0.000 0.984 35 I CB 1.961 39.780 38.000 -0.301 0.000 1.333 35 I HN 0.298 nan 8.210 nan 0.000 0.475 36 E N 5.197 125.333 120.200 -0.106 0.000 2.246 36 E HA 0.703 5.053 4.350 0.000 0.000 0.266 36 E C -2.100 174.442 176.600 -0.096 0.000 0.880 36 E CA -0.570 55.785 56.400 -0.075 0.000 0.762 36 E CB 2.161 31.829 29.700 -0.053 0.000 1.180 36 E HN 0.372 nan 8.360 nan 0.000 0.416 37 V N 4.285 124.154 119.914 -0.075 0.000 2.638 37 V HA 0.472 4.592 4.120 0.000 0.000 0.306 37 V C -0.886 175.185 176.094 -0.039 0.000 1.052 37 V CA -0.825 61.432 62.300 -0.071 0.000 0.885 37 V CB 2.115 33.892 31.823 -0.077 0.000 0.999 37 V HN 0.750 nan 8.190 nan 0.000 0.424 38 D N 3.249 123.629 120.400 -0.034 0.000 2.819 38 D HA 0.545 5.185 4.640 0.000 0.000 0.232 38 D C -0.947 175.342 176.300 -0.018 0.000 1.160 38 D CA -0.364 53.623 54.000 -0.022 0.000 0.858 38 D CB 2.951 43.738 40.800 -0.022 0.000 1.610 38 D HN 0.291 nan 8.370 nan 0.000 0.481 39 L N 1.667 122.883 121.223 -0.013 0.000 2.334 39 L HA 0.498 4.838 4.340 0.000 0.000 0.277 39 L C -0.187 176.675 176.870 -0.015 0.000 1.075 39 L CA -0.575 54.257 54.840 -0.014 0.000 0.804 39 L CB 0.873 42.925 42.059 -0.013 0.000 1.174 39 L HN 0.121 nan 8.230 nan 0.000 0.438 40 L N 3.176 124.391 121.223 -0.014 0.000 2.341 40 L HA 0.597 4.937 4.340 0.000 0.000 0.267 40 L C -0.383 176.479 176.870 -0.013 0.000 1.009 40 L CA -0.758 54.074 54.840 -0.013 0.000 0.819 40 L CB 2.001 44.053 42.059 -0.012 0.000 1.323 40 L HN 0.492 nan 8.230 nan 0.000 0.425 41 K N 2.274 122.666 120.400 -0.013 0.000 2.413 41 K HA 0.270 4.590 4.320 0.000 0.000 0.257 41 K C -0.561 176.033 176.600 -0.010 0.000 0.946 41 K CA -0.530 55.750 56.287 -0.012 0.000 0.823 41 K CB 0.962 33.453 32.500 -0.015 0.000 1.109 41 K HN 0.682 nan 8.250 nan 0.000 0.427 42 N N 2.975 121.671 118.700 -0.008 0.000 2.708 42 N HA -0.242 4.498 4.740 0.000 0.000 0.251 42 N C 0.604 176.110 175.510 -0.007 0.000 1.017 42 N CA 1.582 54.628 53.050 -0.006 0.000 0.742 42 N CB -1.164 37.320 38.487 -0.006 0.000 0.943 42 N HN 1.110 nan 8.380 nan 0.000 0.539 43 G N -1.301 107.495 108.800 -0.007 0.000 2.225 43 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 43 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 43 G C -0.210 174.685 174.900 -0.009 0.000 0.988 43 G CA 0.512 45.607 45.100 -0.008 0.000 0.625 43 G HN 0.525 nan 8.290 nan 0.000 0.527 44 E N 0.606 120.800 120.200 -0.010 0.000 2.191 44 E HA 0.372 4.722 4.350 0.000 0.000 0.278 44 E C 0.393 176.985 176.600 -0.012 0.000 0.972 44 E CA -0.928 55.465 56.400 -0.011 0.000 0.804 44 E CB 1.398 31.091 29.700 -0.010 0.000 1.110 44 E HN 0.287 nan 8.360 nan 0.000 0.394 45 R N 3.384 123.877 120.500 -0.013 0.000 2.502 45 R HA 0.029 4.369 4.340 0.000 0.000 0.292 45 R C -0.411 175.881 176.300 -0.014 0.000 0.998 45 R CA 0.148 56.240 56.100 -0.014 0.000 1.056 45 R CB 0.064 30.356 30.300 -0.013 0.000 0.939 45 R HN 0.482 nan 8.270 nan 0.000 0.411 46 I N 5.380 125.941 120.570 -0.015 0.000 2.337 46 I HA 0.019 4.189 4.170 0.000 0.000 0.291 46 I C 1.133 177.241 176.117 -0.015 0.000 1.046 46 I CA 0.158 61.448 61.300 -0.017 0.000 1.324 46 I CB 1.426 39.415 38.000 -0.019 0.000 1.409 46 I HN 0.681 nan 8.210 nan 0.000 0.494 47 E N 4.741 124.932 120.200 -0.016 0.000 2.190 47 E HA -0.077 4.273 4.350 0.000 0.000 0.191 47 E C 0.459 177.049 176.600 -0.016 0.000 0.978 47 E CA 0.365 56.756 56.400 -0.014 0.000 0.839 47 E CB 0.168 29.860 29.700 -0.014 0.000 0.787 47 E HN 0.520 nan 8.360 nan 0.000 0.473 48 K N 1.605 121.993 120.400 -0.019 0.000 2.155 48 K HA 0.239 4.559 4.320 0.000 0.000 0.240 48 K C -0.771 175.817 176.600 -0.020 0.000 1.193 48 K CA -0.124 56.150 56.287 -0.022 0.000 1.104 48 K CB 0.552 33.036 32.500 -0.027 0.000 1.558 48 K HN -0.224 nan 8.250 nan 0.000 0.313 49 V N 2.509 122.415 119.914 -0.013 0.000 2.370 49 V HA 0.262 4.382 4.120 0.000 0.000 0.283 49 V C 1.119 177.207 176.094 -0.009 0.000 1.023 49 V CA 0.049 62.351 62.300 0.002 0.000 0.857 49 V CB 0.860 32.691 31.823 0.014 0.000 0.985 49 V HN 0.847 nan 8.190 nan 0.000 0.443 50 E N 3.309 123.505 120.200 -0.007 0.000 2.385 50 E HA 0.049 4.400 4.350 0.000 0.000 0.194 50 E C 0.634 177.035 176.600 -0.332 0.000 1.013 50 E CA 0.634 56.955 56.400 -0.132 0.000 0.866 50 E CB 0.137 29.780 29.700 -0.095 0.000 0.832 50 E HN 0.795 nan 8.360 nan 0.000 0.500 51 H N -0.520 118.586 119.070 0.061 0.000 2.782 51 H HA 0.509 5.065 4.556 0.000 0.000 0.347 51 H C -1.269 174.091 175.328 0.053 0.000 1.038 51 H CA -0.136 55.947 56.048 0.059 0.000 1.255 51 H CB 1.929 31.732 29.762 0.069 0.000 1.623 51 H HN 0.249 nan 8.280 nan 0.000 0.525 52 S N 3.240 119.034 115.700 0.156 0.000 2.779 52 S HA 0.287 4.757 4.470 0.000 0.000 0.293 52 S C -1.306 173.373 174.600 0.133 0.000 1.150 52 S CA -0.966 57.312 58.200 0.129 0.000 1.057 52 S CB 1.125 64.378 63.200 0.089 0.000 1.021 52 S HN 0.391 nan 8.310 nan 0.000 0.485 53 D N 3.333 123.818 120.400 0.142 0.000 2.381 53 D HA 0.409 5.049 4.640 0.000 0.000 0.235 53 D C -0.751 175.636 176.300 0.146 0.000 1.068 53 D CA -0.247 53.831 54.000 0.130 0.000 0.832 53 D CB 1.723 42.589 40.800 0.110 0.000 1.101 53 D HN 0.526 nan 8.370 nan 0.000 0.515 54 L N 2.293 123.597 121.223 0.134 0.000 2.307 54 L HA 0.508 4.848 4.340 0.000 0.000 0.284 54 L C -0.316 176.629 176.870 0.125 0.000 1.023 54 L CA -0.128 54.800 54.840 0.148 0.000 0.810 54 L CB 1.322 43.467 42.059 0.143 0.000 1.231 54 L HN 0.410 nan 8.230 nan 0.000 0.423 55 S N 3.521 119.295 115.700 0.124 0.000 2.595 55 S HA 0.678 5.148 4.470 0.000 0.000 0.281 55 S C -0.925 173.751 174.600 0.126 0.000 1.117 55 S CA -0.707 57.564 58.200 0.119 0.000 0.873 55 S CB 1.482 64.740 63.200 0.097 0.000 1.108 55 S HN 0.463 nan 8.310 nan 0.000 0.477 56 F N 1.346 121.288 119.950 -0.012 0.000 2.469 56 F HA 0.776 5.304 4.527 0.001 0.000 0.332 56 F C -0.198 175.594 175.800 -0.013 0.000 1.103 56 F CA -0.305 57.676 58.000 -0.031 0.000 0.979 56 F CB 2.009 41.000 39.000 -0.015 0.000 1.137 56 F HN 0.737 nan 8.300 nan 0.000 0.463 57 S N 5.238 120.405 115.700 -0.888 0.000 2.571 57 S HA 0.557 5.027 4.470 0.000 0.000 0.284 57 S C -1.430 172.611 174.600 -0.933 0.000 1.128 57 S CA -0.872 56.921 58.200 -0.677 0.000 0.970 57 S CB 0.877 63.892 63.200 -0.308 0.000 1.039 57 S HN 0.745 nan 8.310 nan 0.000 0.485 58 K N 2.344 122.399 120.400 -0.577 0.000 2.259 58 K HA 0.770 5.090 4.320 0.000 0.000 0.252 58 K C -1.586 174.959 176.600 -0.091 0.000 0.936 58 K CA -0.830 55.277 56.287 -0.301 0.000 0.810 58 K CB 1.797 34.239 32.500 -0.096 0.000 1.143 58 K HN 0.390 nan 8.250 nan 0.000 0.427 59 D N 1.818 122.215 120.400 -0.004 0.000 2.661 59 D HA 0.423 5.063 4.640 0.000 0.000 0.228 59 D C -1.852 174.576 176.300 0.212 0.000 1.183 59 D CA -0.308 53.741 54.000 0.082 0.000 0.844 59 D CB 1.482 42.315 40.800 0.054 0.000 1.555 59 D HN 0.721 nan 8.370 nan 0.000 0.453 60 W N 3.969 125.256 121.300 -0.022 0.000 2.012 60 W HA 0.348 5.008 4.660 0.001 0.000 0.291 60 W C -1.834 174.661 176.519 -0.040 0.000 1.041 60 W CA -0.431 56.889 57.345 -0.041 0.000 0.983 60 W CB 0.015 29.462 29.460 -0.020 0.000 0.892 60 W HN 0.462 nan 8.180 nan 0.000 0.259 61 S N 1.920 117.513 115.700 -0.179 0.000 2.611 61 S HA 0.767 5.237 4.470 0.000 0.000 0.268 61 S C -1.637 172.781 174.600 -0.303 0.000 1.156 61 S CA -0.527 57.609 58.200 -0.107 0.000 0.817 61 S CB 2.471 65.634 63.200 -0.063 0.000 1.122 61 S HN 0.075 nan 8.310 nan 0.000 0.466 62 F N 0.497 120.323 119.950 -0.207 0.000 2.507 62 F HA 0.744 5.271 4.527 -0.000 0.000 0.327 62 F C -0.802 174.761 175.800 -0.395 0.000 1.068 62 F CA -0.537 57.382 58.000 -0.136 0.000 0.965 62 F CB 1.559 40.509 39.000 -0.083 0.000 1.192 62 F HN 0.600 nan 8.300 nan 0.000 0.476 63 Y N 2.334 122.707 120.300 0.123 0.000 2.406 63 Y HA 0.624 5.174 4.550 0.001 0.000 0.340 63 Y C -1.096 174.849 175.900 0.075 0.000 0.975 63 Y CA -1.015 57.119 58.100 0.056 0.000 1.056 63 Y CB 1.999 40.461 38.460 0.003 0.000 1.210 63 Y HN 0.385 nan 8.280 nan 0.000 0.448 64 L N 4.666 125.980 121.223 0.153 0.000 2.409 64 L HA 0.675 5.015 4.340 0.000 0.000 0.272 64 L C -2.031 174.926 176.870 0.145 0.000 0.980 64 L CA -0.838 54.081 54.840 0.132 0.000 0.826 64 L CB 1.636 43.734 42.059 0.064 0.000 1.268 64 L HN 0.600 nan 8.230 nan 0.000 0.407 65 L N 5.667 126.998 121.223 0.179 0.000 2.287 65 L HA 0.503 4.843 4.340 0.000 0.000 0.287 65 L C -1.754 175.330 176.870 0.356 0.000 1.022 65 L CA -0.191 54.776 54.840 0.211 0.000 0.814 65 L CB 1.098 43.247 42.059 0.149 0.000 1.217 65 L HN 0.643 nan 8.230 nan 0.000 0.420 66 Y N 6.603 127.009 120.300 0.177 0.000 2.326 66 Y HA 0.622 5.172 4.550 0.001 0.000 0.329 66 Y C -1.457 174.544 175.900 0.168 0.000 0.973 66 Y CA -0.860 57.311 58.100 0.120 0.000 1.162 66 Y CB 0.975 39.454 38.460 0.033 0.000 1.147 66 Y HN 0.614 nan 8.280 nan 0.000 0.456 67 Y N 1.884 121.962 120.300 -0.370 0.000 2.609 67 Y HA 0.807 5.357 4.550 -0.000 0.000 0.336 67 Y C -1.191 174.494 175.900 -0.358 0.000 1.129 67 Y CA -1.051 56.843 58.100 -0.342 0.000 1.040 67 Y CB 1.985 40.328 38.460 -0.195 0.000 1.310 67 Y HN 0.549 nan 8.280 nan 0.000 0.460 68 T N 0.334 114.758 114.554 -0.217 0.000 2.802 68 T HA 0.541 4.891 4.350 0.000 0.000 0.311 68 T C -1.330 173.332 174.700 -0.064 0.000 1.405 68 T CA 0.145 62.122 62.100 -0.204 0.000 1.016 68 T CB 1.174 69.892 68.868 -0.251 0.000 1.352 68 T HN 1.243 nan 8.240 nan 0.000 0.498 69 E N 1.658 121.853 120.200 -0.009 0.000 2.376 69 E HA 0.541 4.891 4.350 0.000 0.000 0.266 69 E C -0.608 176.080 176.600 0.146 0.000 1.009 69 E CA -0.060 56.384 56.400 0.074 0.000 0.902 69 E CB -0.106 29.612 29.700 0.030 0.000 0.972 69 E HN 0.707 nan 8.360 nan 0.000 0.439 70 F N -1.424 118.434 119.950 -0.153 0.000 2.685 70 F HA 0.811 5.337 4.527 -0.001 0.000 0.315 70 F C -0.522 175.201 175.800 -0.128 0.000 1.126 70 F CA -1.583 56.317 58.000 -0.167 0.000 0.950 70 F CB 1.280 40.078 39.000 -0.338 0.000 1.360 70 F HN 0.159 nan 8.300 nan 0.000 0.469 71 T N 3.375 117.710 114.554 -0.365 0.000 2.892 71 T HA 0.468 4.818 4.350 0.000 0.000 0.311 71 T C -2.834 171.632 174.700 -0.390 0.000 1.033 71 T CA -1.040 60.798 62.100 -0.437 0.000 0.991 71 T CB 1.037 69.815 68.868 -0.150 0.000 0.981 71 T HN 0.445 nan 8.240 nan 0.000 0.457 72 P HA 0.300 nan 4.420 nan 0.000 0.271 72 P C -0.048 177.284 177.300 0.053 0.000 1.216 72 P CA -0.186 62.868 63.100 -0.076 0.000 0.771 72 P CB 0.678 32.407 31.700 0.048 0.000 0.864 73 T N -1.901 112.756 114.554 0.172 0.000 2.773 73 T HA 0.285 4.635 4.350 0.000 0.000 0.278 73 T C 1.040 175.814 174.700 0.124 0.000 1.011 73 T CA -0.624 61.541 62.100 0.109 0.000 1.014 73 T CB 1.506 70.427 68.868 0.088 0.000 1.293 73 T HN 0.371 nan 8.240 nan 0.000 0.554 74 E N 0.608 120.854 120.200 0.077 0.000 2.017 74 E HA -0.156 4.194 4.350 0.000 0.000 0.193 74 E C 1.789 178.430 176.600 0.068 0.000 0.997 74 E CA 1.315 57.752 56.400 0.061 0.000 0.804 74 E CB -0.042 29.679 29.700 0.036 0.000 0.757 74 E HN 0.682 nan 8.360 nan 0.000 0.448 75 K N -0.076 120.360 120.400 0.060 0.000 2.404 75 K HA 0.067 4.387 4.320 0.000 0.000 0.194 75 K C -0.449 176.176 176.600 0.042 0.000 1.023 75 K CA 0.100 56.412 56.287 0.043 0.000 1.094 75 K CB 0.362 32.877 32.500 0.026 0.000 0.841 75 K HN -0.047 nan 8.250 nan 0.000 0.523 76 D N 2.631 123.075 120.400 0.073 0.000 2.264 76 D HA 0.156 4.796 4.640 0.000 0.000 0.250 76 D C -0.416 175.894 176.300 0.016 0.000 1.113 76 D CA 0.180 54.181 54.000 0.001 0.000 0.871 76 D CB 1.478 42.279 40.800 0.001 0.000 1.167 76 D HN 0.372 nan 8.370 nan 0.000 0.447 77 E N 2.262 122.408 120.200 -0.089 0.000 2.156 77 E HA 0.422 4.772 4.350 0.000 0.000 0.279 77 E C -1.150 175.364 176.600 -0.142 0.000 0.965 77 E CA -0.621 55.782 56.400 0.005 0.000 0.789 77 E CB 0.791 30.502 29.700 0.018 0.000 1.098 77 E HN 0.396 nan 8.360 nan 0.000 0.397 78 Y N 0.193 120.653 120.300 0.267 0.000 2.457 78 Y HA 0.732 5.283 4.550 0.001 0.000 0.333 78 Y C 0.676 176.681 175.900 0.174 0.000 1.119 78 Y CA -0.134 58.078 58.100 0.187 0.000 1.143 78 Y CB 2.466 40.998 38.460 0.121 0.000 1.230 78 Y HN 0.861 nan 8.280 nan 0.000 0.469 79 A N 0.594 123.557 122.820 0.238 0.000 2.602 79 A HA 0.682 5.002 4.320 0.000 0.000 0.290 79 A C -1.830 175.823 177.584 0.115 0.000 1.114 79 A CA -0.744 51.393 52.037 0.167 0.000 0.683 79 A CB 1.092 20.161 19.000 0.115 0.000 1.281 79 A HN 0.832 nan 8.150 nan 0.000 0.416 80 C N 0.537 119.893 119.300 0.092 0.000 2.455 80 C HA 0.862 5.322 4.460 0.000 0.000 0.320 80 C C -0.128 174.895 174.990 0.055 0.000 1.226 80 C CA -0.467 58.596 59.018 0.076 0.000 1.569 80 C CB 0.633 28.415 27.740 0.070 0.000 2.200 80 C HN 0.914 nan 8.230 nan 0.000 0.491 81 R N 4.135 124.659 120.500 0.041 0.000 2.437 81 R HA 0.750 5.090 4.340 0.000 0.000 0.310 81 R C -1.397 174.899 176.300 -0.005 0.000 0.955 81 R CA -0.353 55.759 56.100 0.020 0.000 0.851 81 R CB 1.773 32.085 30.300 0.020 0.000 1.161 81 R HN 0.736 nan 8.270 nan 0.000 0.446 82 V N 3.664 123.573 119.914 -0.007 0.000 2.735 82 V HA 0.553 4.673 4.120 0.000 0.000 0.310 82 V C -1.520 174.575 176.094 0.001 0.000 1.061 82 V CA -0.738 61.550 62.300 -0.020 0.000 0.913 82 V CB 2.037 33.839 31.823 -0.035 0.000 1.005 82 V HN 0.973 nan 8.190 nan 0.000 0.428 83 N N 3.639 122.341 118.700 0.005 0.000 2.296 83 N HA 0.519 5.259 4.740 0.000 0.000 0.294 83 N C -1.813 173.740 175.510 0.072 0.000 1.033 83 N CA -0.563 52.502 53.050 0.025 0.000 0.839 83 N CB 1.203 39.689 38.487 -0.003 0.000 1.395 83 N HN 1.000 nan 8.380 nan 0.000 0.479 84 H N 1.781 120.827 119.070 -0.041 0.000 3.064 84 H HA 0.086 4.643 4.556 0.000 0.000 0.352 84 H C 0.689 175.999 175.328 -0.030 0.000 1.260 84 H CA -0.496 55.527 56.048 -0.042 0.000 1.160 84 H CB 1.802 31.539 29.762 -0.042 0.000 1.879 84 H HN 0.355 nan 8.280 nan 0.000 0.544 85 V N 1.087 120.746 119.914 -0.425 0.000 2.759 85 V HA -0.126 3.994 4.120 0.000 0.000 0.256 85 V C 1.827 177.884 176.094 -0.061 0.000 1.080 85 V CA 2.049 64.222 62.300 -0.212 0.000 1.101 85 V CB -1.335 30.342 31.823 -0.242 0.000 0.698 85 V HN 0.787 nan 8.190 nan 0.000 0.477 86 T N -1.600 112.999 114.554 0.075 0.000 3.160 86 T HA 0.283 4.633 4.350 0.000 0.000 0.257 86 T C 0.495 175.253 174.700 0.096 0.000 1.147 86 T CA 0.194 62.375 62.100 0.136 0.000 1.064 86 T CB -0.624 68.387 68.868 0.238 0.000 0.949 86 T HN 0.470 nan 8.240 nan 0.000 0.526 87 L N 1.406 122.678 121.223 0.082 0.000 2.322 87 L HA 0.402 4.742 4.340 0.000 0.000 0.279 87 L C 1.422 178.306 176.870 0.024 0.000 1.036 87 L CA -0.884 53.986 54.840 0.049 0.000 0.807 87 L CB 1.710 43.800 42.059 0.053 0.000 1.226 87 L HN 0.047 nan 8.230 nan 0.000 0.433 88 S N 1.196 116.907 115.700 0.018 0.000 2.374 88 S HA -0.165 4.305 4.470 0.000 0.000 0.227 88 S C 0.380 174.985 174.600 0.007 0.000 1.037 88 S CA 1.091 59.297 58.200 0.010 0.000 1.024 88 S CB -0.332 62.873 63.200 0.009 0.000 0.861 88 S HN 0.773 nan 8.310 nan 0.000 0.456 89 Q N -0.757 119.049 119.800 0.010 0.000 2.633 89 Q HA 0.452 4.792 4.340 0.000 0.000 0.289 89 Q C -3.614 172.392 176.000 0.011 0.000 0.940 89 Q CA -2.388 53.420 55.803 0.008 0.000 0.785 89 Q CB 0.472 29.214 28.738 0.006 0.000 1.467 89 Q HN -0.139 nan 8.270 nan 0.000 0.401 90 P HA -0.056 nan 4.420 nan 0.000 0.261 90 P C -1.177 176.130 177.300 0.012 0.000 1.165 90 P CA 0.418 63.524 63.100 0.009 0.000 0.759 90 P CB 0.337 32.040 31.700 0.005 0.000 0.772 91 K N 3.930 124.338 120.400 0.013 0.000 2.265 91 K HA 0.443 4.763 4.320 0.000 0.000 0.267 91 K C -0.767 175.843 176.600 0.017 0.000 0.994 91 K CA -0.428 55.868 56.287 0.014 0.000 0.860 91 K CB 0.366 32.873 32.500 0.012 0.000 1.099 91 K HN 0.360 nan 8.250 nan 0.000 0.448 92 I N 4.988 125.572 120.570 0.023 0.000 2.339 92 I HA 0.239 4.409 4.170 0.000 0.000 0.290 92 I C -0.832 175.310 176.117 0.040 0.000 0.994 92 I CA -1.137 60.182 61.300 0.032 0.000 1.191 92 I CB 1.838 39.856 38.000 0.031 0.000 1.343 92 I HN 0.295 nan 8.210 nan 0.000 0.458 93 V N 7.015 126.960 119.914 0.052 0.000 2.378 93 V HA 0.284 4.404 4.120 0.000 0.000 0.288 93 V C 0.166 176.319 176.094 0.099 0.000 1.016 93 V CA -0.994 61.345 62.300 0.065 0.000 0.840 93 V CB 1.445 33.303 31.823 0.060 0.000 0.994 93 V HN 0.639 nan 8.190 nan 0.000 0.431 94 K N 3.147 123.610 120.400 0.104 0.000 2.382 94 K HA 0.095 4.415 4.320 0.000 0.000 0.275 94 K C -0.353 176.382 176.600 0.225 0.000 1.009 94 K CA -0.402 55.975 56.287 0.149 0.000 0.970 94 K CB 0.890 33.452 32.500 0.103 0.000 0.934 94 K HN 0.674 nan 8.250 nan 0.000 0.479 95 W N 4.773 126.116 121.300 0.071 0.000 2.469 95 W HA -0.044 4.616 4.660 -0.001 0.000 0.321 95 W C 0.835 177.395 176.519 0.067 0.000 1.415 95 W CA -0.297 57.090 57.345 0.068 0.000 1.308 95 W CB -0.021 29.499 29.460 0.100 0.000 1.368 95 W HN 0.724 nan 8.180 nan 0.000 0.546 96 D N 4.058 124.435 120.400 -0.038 0.000 2.084 96 D HA -0.142 4.499 4.640 0.000 0.000 0.194 96 D C 0.763 176.847 176.300 -0.361 0.000 0.990 96 D CA 1.731 55.642 54.000 -0.147 0.000 0.826 96 D CB 0.287 41.056 40.800 -0.052 0.000 0.971 96 D HN 0.386 nan 8.370 nan 0.000 0.453 97 R N 0.000 120.115 120.500 -0.641 0.000 2.786 97 R HA 0.000 4.340 4.340 0.000 0.000 0.208 97 R CA 0.000 55.728 56.100 -0.619 0.000 0.921 97 R CB 0.000 30.110 30.300 -0.317 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535