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 3gjf_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.286 176.300 -0.024 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 I N 2.164 122.694 120.570 -0.066 0.000 2.336 1 I HA 0.392 4.562 4.170 0.000 0.000 0.292 1 I C -0.672 175.437 176.117 -0.014 0.000 0.991 1 I CA 0.080 61.347 61.300 -0.054 0.000 1.227 1 I CB 1.152 39.094 38.000 -0.097 0.000 1.366 1 I HN 0.511 nan 8.210 nan 0.000 0.466 2 Q N 6.237 126.076 119.800 0.064 0.000 2.309 2 Q HA 0.609 4.949 4.340 0.000 0.000 0.264 2 Q C -0.784 175.322 176.000 0.177 0.000 1.008 2 Q CA -0.821 55.081 55.803 0.165 0.000 0.853 2 Q CB 2.878 31.707 28.738 0.151 0.000 1.314 2 Q HN 0.489 nan 8.270 nan 0.000 0.448 3 R N 0.696 121.360 120.500 0.272 0.000 2.628 3 R HA 0.395 4.735 4.340 0.000 0.000 0.288 3 R C -0.784 175.655 176.300 0.232 0.000 0.980 3 R CA -0.625 55.603 56.100 0.215 0.000 0.891 3 R CB 2.242 32.650 30.300 0.180 0.000 1.188 3 R HN 0.418 nan 8.270 nan 0.000 0.450 4 T N 3.621 118.267 114.554 0.153 0.000 2.897 4 T HA 0.307 4.657 4.350 0.000 0.000 0.294 4 T C -2.161 172.561 174.700 0.037 0.000 1.004 4 T CA -1.725 60.428 62.100 0.089 0.000 1.106 4 T CB 0.764 69.689 68.868 0.095 0.000 0.949 4 T HN 0.319 nan 8.240 nan 0.000 0.520 5 P HA 0.221 nan 4.420 nan 0.000 0.271 5 P C -0.811 176.498 177.300 0.016 0.000 1.216 5 P CA -0.303 62.788 63.100 -0.015 0.000 0.776 5 P CB 0.610 32.147 31.700 -0.272 0.000 0.881 6 K N 2.526 122.961 120.400 0.058 0.000 2.144 6 K HA 0.581 4.901 4.320 0.000 0.000 0.270 6 K C -0.019 176.599 176.600 0.030 0.000 1.005 6 K CA -0.566 55.748 56.287 0.045 0.000 0.932 6 K CB 0.702 33.236 32.500 0.058 0.000 1.021 6 K HN 0.433 nan 8.250 nan 0.000 0.462 7 I N 1.931 122.533 120.570 0.052 0.000 2.534 7 I HA 0.183 4.353 4.170 0.000 0.000 0.288 7 I C -0.832 175.373 176.117 0.147 0.000 1.077 7 I CA -0.699 60.646 61.300 0.076 0.000 1.051 7 I CB 2.066 40.090 38.000 0.039 0.000 1.234 7 I HN 0.401 nan 8.210 nan 0.000 0.425 8 Q N 4.763 124.713 119.800 0.250 0.000 2.337 8 Q HA 0.632 4.973 4.340 0.000 0.000 0.270 8 Q C -1.323 174.957 176.000 0.467 0.000 1.043 8 Q CA -0.779 55.227 55.803 0.339 0.000 0.794 8 Q CB 3.736 32.682 28.738 0.346 0.000 1.281 8 Q HN 0.493 nan 8.270 nan 0.000 0.446 9 V N 4.677 124.844 119.914 0.422 0.000 2.495 9 V HA 0.764 4.885 4.120 0.000 0.000 0.298 9 V C -1.795 174.644 176.094 0.573 0.000 1.031 9 V CA -0.226 62.285 62.300 0.350 0.000 0.871 9 V CB 0.909 32.873 31.823 0.235 0.000 0.988 9 V HN 0.769 nan 8.190 nan 0.000 0.432 10 Y N 2.361 122.802 120.300 0.235 0.000 2.741 10 Y HA 0.771 5.321 4.550 0.000 0.000 0.339 10 Y C -0.555 175.397 175.900 0.087 0.000 1.226 10 Y CA -0.769 57.531 58.100 0.334 0.000 1.072 10 Y CB 0.672 39.271 38.460 0.232 0.000 1.331 10 Y HN 0.662 nan 8.280 nan 0.000 0.453 11 S N 0.862 116.766 115.700 0.340 0.000 2.608 11 S HA 0.455 4.925 4.470 0.000 0.000 0.291 11 S C 0.784 175.490 174.600 0.176 0.000 1.146 11 S CA -0.554 57.722 58.200 0.128 0.000 1.043 11 S CB 2.213 65.621 63.200 0.346 0.000 1.037 11 S HN 1.014 nan 8.310 nan 0.000 0.520 12 R N 0.587 121.116 120.500 0.047 0.000 2.073 12 R HA -0.068 4.272 4.340 0.000 0.000 0.234 12 R C 0.096 176.260 176.300 -0.228 0.000 1.134 12 R CA 1.271 57.293 56.100 -0.130 0.000 0.952 12 R CB -0.174 29.960 30.300 -0.277 0.000 0.850 12 R HN 0.771 nan 8.270 nan 0.000 0.433 13 H N -0.620 118.566 119.070 0.193 0.000 2.710 13 H HA 0.359 4.915 4.556 0.000 0.000 0.361 13 H C -2.310 173.127 175.328 0.180 0.000 1.175 13 H CA -2.804 53.337 56.048 0.156 0.000 1.206 13 H CB 1.183 31.021 29.762 0.126 0.000 1.750 13 H HN 0.036 nan 8.280 nan 0.000 0.553 14 P HA 0.041 nan 4.420 nan 0.000 0.266 14 P C -0.682 176.754 177.300 0.227 0.000 1.195 14 P CA 0.001 63.236 63.100 0.224 0.000 0.768 14 P CB 0.414 32.206 31.700 0.153 0.000 0.838 15 A N 3.298 126.273 122.820 0.258 0.000 2.362 15 A HA 0.250 4.571 4.320 0.000 0.000 0.276 15 A C -0.033 177.637 177.584 0.143 0.000 1.153 15 A CA -0.163 52.030 52.037 0.260 0.000 0.813 15 A CB -0.098 19.188 19.000 0.477 0.000 1.081 15 A HN 0.538 nan 8.150 nan 0.000 0.507 16 E N 2.746 122.989 120.200 0.073 0.000 2.182 16 E HA 0.160 4.510 4.350 0.000 0.000 0.258 16 E C -0.992 175.612 176.600 0.007 0.000 0.879 16 E CA -1.035 55.388 56.400 0.037 0.000 0.754 16 E CB 1.092 30.801 29.700 0.015 0.000 1.162 16 E HN 0.668 nan 8.360 nan 0.000 0.419 17 N N 1.654 120.370 118.700 0.027 0.000 2.294 17 N HA -0.050 4.691 4.740 0.000 0.000 0.263 17 N C 1.071 176.571 175.510 -0.016 0.000 1.281 17 N CA 1.548 54.607 53.050 0.015 0.000 0.846 17 N CB 0.807 39.315 38.487 0.035 0.000 1.061 17 N HN 0.957 nan 8.380 nan 0.000 0.478 18 G N 0.774 109.548 108.800 -0.044 0.000 2.175 18 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 18 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 18 G C 0.185 175.040 174.900 -0.075 0.000 0.982 18 G CA 0.621 45.691 45.100 -0.051 0.000 0.641 18 G HN 0.680 nan 8.290 nan 0.000 0.527 19 K N 1.260 121.602 120.400 -0.098 0.000 2.274 19 K HA 0.681 5.001 4.320 0.000 0.000 0.262 19 K C 0.572 177.071 176.600 -0.169 0.000 0.961 19 K CA 0.122 56.347 56.287 -0.103 0.000 0.833 19 K CB 1.408 33.868 32.500 -0.067 0.000 1.102 19 K HN 0.262 nan 8.250 nan 0.000 0.436 20 S N 3.602 119.209 115.700 -0.154 0.000 2.558 20 S HA 0.118 4.588 4.470 0.000 0.000 0.287 20 S C -0.242 174.261 174.600 -0.161 0.000 1.321 20 S CA 0.068 58.150 58.200 -0.197 0.000 1.048 20 S CB -0.049 63.065 63.200 -0.144 0.000 0.844 20 S HN 0.811 nan 8.310 nan 0.000 0.512 21 N N 1.301 119.874 118.700 -0.212 0.000 3.378 21 N HA 0.456 5.197 4.740 0.000 0.000 0.294 21 N C -2.170 173.345 175.510 0.009 0.000 1.544 21 N CA -0.552 52.515 53.050 0.028 0.000 0.872 21 N CB 0.548 39.016 38.487 -0.032 0.000 1.670 21 N HN 0.506 nan 8.380 nan 0.000 0.551 22 F N 0.861 120.969 119.950 0.263 0.000 2.529 22 F HA 0.522 5.049 4.527 0.000 0.000 0.320 22 F C -0.156 175.537 175.800 -0.179 0.000 1.118 22 F CA -0.738 57.327 58.000 0.108 0.000 0.915 22 F CB 1.658 40.657 39.000 -0.002 0.000 1.161 22 F HN 0.243 nan 8.300 nan 0.000 0.445 23 L N 4.787 125.709 121.223 -0.503 0.000 2.275 23 L HA 0.558 4.898 4.340 0.000 0.000 0.288 23 L C -0.975 175.606 176.870 -0.482 0.000 1.046 23 L CA -0.136 54.084 54.840 -1.034 0.000 0.805 23 L CB 0.495 41.491 42.059 -1.771 0.000 1.193 23 L HN 0.467 nan 8.230 nan 0.000 0.426 24 N N 3.433 121.810 118.700 -0.538 0.000 2.269 24 N HA 0.458 5.198 4.740 0.000 0.000 0.304 24 N C -1.572 173.718 175.510 -0.366 0.000 1.072 24 N CA -0.338 52.444 53.050 -0.447 0.000 0.802 24 N CB 1.966 39.901 38.487 -0.919 0.000 1.348 24 N HN 0.637 nan 8.380 nan 0.000 0.484 25 c N 3.242 121.803 118.600 -0.065 0.000 2.344 25 c HA 0.431 5.001 4.570 0.000 0.000 0.326 25 c C -1.082 173.183 174.090 0.292 0.000 1.201 25 c CA -0.759 55.621 56.329 0.086 0.000 1.410 25 c CB -1.211 41.328 42.510 0.048 0.000 2.070 25 c HN 0.677 nan 8.230 nan 0.000 0.445 26 Y N 6.832 127.286 120.300 0.257 0.000 2.367 26 Y HA 0.582 5.132 4.550 0.000 0.000 0.342 26 Y C -0.087 175.979 175.900 0.278 0.000 0.979 26 Y CA -0.552 57.743 58.100 0.325 0.000 1.161 26 Y CB 1.165 39.876 38.460 0.418 0.000 1.155 26 Y HN 0.665 nan 8.280 nan 0.000 0.503 27 V N 3.695 123.591 119.914 -0.031 0.000 2.459 27 V HA 0.948 5.068 4.120 0.000 0.000 0.295 27 V C -0.554 175.558 176.094 0.031 0.000 1.029 27 V CA -0.206 62.068 62.300 -0.043 0.000 0.874 27 V CB 0.920 32.694 31.823 -0.081 0.000 0.985 27 V HN 0.880 nan 8.190 nan 0.000 0.438 28 S N 1.751 117.522 115.700 0.118 0.000 2.588 28 S HA 0.818 5.288 4.470 0.000 0.000 0.269 28 S C 0.526 175.271 174.600 0.241 0.000 1.157 28 S CA 0.128 58.406 58.200 0.130 0.000 0.824 28 S CB 1.177 64.222 63.200 -0.258 0.000 1.126 28 S HN 2.675 nan 8.310 nan 0.000 0.464 29 G N 0.353 109.231 108.800 0.130 0.000 2.148 29 G HA2 -0.172 3.788 3.960 0.000 0.000 0.254 29 G HA3 -0.172 3.788 3.960 0.000 0.000 0.254 29 G C -0.231 174.762 174.900 0.154 0.000 0.981 29 G CA 0.609 45.773 45.100 0.107 0.000 0.670 29 G HN 1.755 nan 8.290 nan 0.000 0.528 30 F N -1.183 118.818 119.950 0.086 0.000 2.483 30 F HA 0.920 5.447 4.527 0.001 0.000 0.329 30 F C -0.048 175.938 175.800 0.310 0.000 1.064 30 F CA -2.007 56.019 58.000 0.044 0.000 0.986 30 F CB 1.346 40.179 39.000 -0.278 0.000 1.218 30 F HN 0.196 nan 8.300 nan 0.000 0.484 31 H N 1.018 120.347 119.070 0.432 0.000 3.129 31 H HA 0.356 4.912 4.556 0.000 0.000 0.342 31 H C -2.955 172.672 175.328 0.499 0.000 1.092 31 H CA -1.481 54.846 56.048 0.465 0.000 1.310 31 H CB 2.709 32.611 29.762 0.233 0.000 1.932 31 H HN 0.520 nan 8.280 nan 0.000 0.507 32 P HA 0.061 nan 4.420 nan 0.000 0.297 32 P C 0.442 177.856 177.300 0.190 0.000 1.303 32 P CA -0.210 63.024 63.100 0.223 0.000 0.753 32 P CB 0.898 32.681 31.700 0.138 0.000 1.281 33 S N -2.620 112.888 115.700 -0.320 0.000 2.489 33 S HA -0.057 4.413 4.470 0.000 0.000 0.228 33 S C 0.695 175.258 174.600 -0.063 0.000 0.995 33 S CA 0.370 58.197 58.200 -0.621 0.000 0.934 33 S CB -0.972 61.392 63.200 -1.395 0.000 0.771 33 S HN 0.432 nan 8.310 nan 0.000 0.522 34 D N 1.136 121.522 120.400 -0.024 0.000 2.371 34 D HA 0.486 5.126 4.640 0.000 0.000 0.256 34 D C -0.661 175.672 176.300 0.054 0.000 1.193 34 D CA 0.012 54.003 54.000 -0.015 0.000 0.881 34 D CB 0.332 41.099 40.800 -0.056 0.000 1.143 34 D HN 0.435 nan 8.370 nan 0.000 0.473 35 I N 1.996 122.563 120.570 -0.005 0.000 2.841 35 I HA 0.295 4.465 4.170 0.000 0.000 0.298 35 I C -1.430 174.614 176.117 -0.121 0.000 1.304 35 I CA -0.706 60.545 61.300 -0.081 0.000 1.019 35 I CB 1.998 39.791 38.000 -0.346 0.000 1.282 35 I HN 0.277 nan 8.210 nan 0.000 0.432 36 E N 5.562 125.667 120.200 -0.158 0.000 2.176 36 E HA 0.638 4.988 4.350 0.000 0.000 0.267 36 E C -1.887 174.534 176.600 -0.299 0.000 0.893 36 E CA -0.650 55.645 56.400 -0.176 0.000 0.761 36 E CB 2.026 31.658 29.700 -0.114 0.000 1.133 36 E HN 0.401 nan 8.360 nan 0.000 0.409 37 V N 4.472 124.109 119.914 -0.461 0.000 2.577 37 V HA 0.375 4.495 4.120 0.000 0.000 0.303 37 V C -0.781 175.036 176.094 -0.461 0.000 1.042 37 V CA -0.927 60.983 62.300 -0.649 0.000 0.872 37 V CB 1.963 32.959 31.823 -1.377 0.000 0.998 37 V HN 0.679 nan 8.190 nan 0.000 0.423 38 D N 3.759 123.999 120.400 -0.267 0.000 2.481 38 D HA 0.599 5.239 4.640 0.000 0.000 0.244 38 D C -0.681 175.557 176.300 -0.103 0.000 1.057 38 D CA -0.321 53.593 54.000 -0.142 0.000 0.848 38 D CB 2.907 43.655 40.800 -0.088 0.000 1.388 38 D HN 0.314 nan 8.370 nan 0.000 0.475 39 L N 1.804 122.994 121.223 -0.055 0.000 2.289 39 L HA 0.451 4.791 4.340 0.000 0.000 0.285 39 L C -0.173 176.702 176.870 0.008 0.000 1.049 39 L CA -0.612 54.211 54.840 -0.028 0.000 0.804 39 L CB 0.893 42.927 42.059 -0.042 0.000 1.195 39 L HN 0.113 nan 8.230 nan 0.000 0.428 40 L N 3.606 124.850 121.223 0.035 0.000 2.334 40 L HA 0.563 4.903 4.340 0.000 0.000 0.276 40 L C -0.304 176.591 176.870 0.041 0.000 1.014 40 L CA -0.719 54.138 54.840 0.029 0.000 0.815 40 L CB 1.879 43.943 42.059 0.007 0.000 1.268 40 L HN 0.521 nan 8.230 nan 0.000 0.428 41 K N 2.983 123.361 120.400 -0.038 0.000 2.450 41 K HA 0.263 4.583 4.320 0.000 0.000 0.257 41 K C -0.469 176.016 176.600 -0.192 0.000 0.953 41 K CA -0.518 55.623 56.287 -0.244 0.000 0.844 41 K CB 0.706 33.135 32.500 -0.118 0.000 1.103 41 K HN 0.640 nan 8.250 nan 0.000 0.429 42 N N 3.307 121.868 118.700 -0.233 0.000 2.714 42 N HA -0.233 4.507 4.740 0.000 0.000 0.252 42 N C 0.557 176.028 175.510 -0.066 0.000 1.014 42 N CA 1.526 54.502 53.050 -0.123 0.000 0.735 42 N CB -1.176 37.247 38.487 -0.106 0.000 0.924 42 N HN 1.119 nan 8.380 nan 0.000 0.540 43 G N -1.551 107.219 108.800 -0.051 0.000 2.225 43 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 43 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 43 G C -0.212 174.674 174.900 -0.024 0.000 0.988 43 G CA 0.569 45.652 45.100 -0.027 0.000 0.625 43 G HN 0.446 nan 8.290 nan 0.000 0.527 44 E N 0.382 120.565 120.200 -0.029 0.000 2.191 44 E HA 0.441 4.792 4.350 0.000 0.000 0.274 44 E C 0.449 177.043 176.600 -0.010 0.000 0.948 44 E CA -0.964 55.425 56.400 -0.018 0.000 0.802 44 E CB 1.411 31.101 29.700 -0.018 0.000 1.137 44 E HN 0.419 nan 8.360 nan 0.000 0.397 45 R N 2.463 122.958 120.500 -0.008 0.000 2.538 45 R HA 0.086 4.426 4.340 0.000 0.000 0.282 45 R C -0.027 176.278 176.300 0.008 0.000 1.009 45 R CA 0.062 56.160 56.100 -0.004 0.000 1.063 45 R CB 0.127 30.421 30.300 -0.009 0.000 0.945 45 R HN 0.453 nan 8.270 nan 0.000 0.414 46 I N 5.207 125.787 120.570 0.017 0.000 2.395 46 I HA -0.002 4.168 4.170 0.000 0.000 0.289 46 I C 1.616 177.744 176.117 0.017 0.000 1.023 46 I CA -0.154 61.164 61.300 0.029 0.000 1.350 46 I CB 1.578 39.607 38.000 0.047 0.000 1.409 46 I HN 0.780 nan 8.210 nan 0.000 0.507 47 E N 5.599 125.809 120.200 0.016 0.000 2.170 47 E HA -0.062 4.289 4.350 0.000 0.000 0.191 47 E C 0.134 176.738 176.600 0.008 0.000 0.981 47 E CA 0.747 57.154 56.400 0.011 0.000 0.830 47 E CB 0.030 29.735 29.700 0.010 0.000 0.775 47 E HN 0.500 nan 8.360 nan 0.000 0.470 48 K N 1.669 122.073 120.400 0.007 0.000 2.296 48 K HA 0.411 4.731 4.320 0.000 0.000 0.257 48 K C -1.229 175.361 176.600 -0.017 0.000 1.088 48 K CA -0.271 56.015 56.287 -0.003 0.000 0.980 48 K CB 1.685 34.187 32.500 0.003 0.000 1.430 48 K HN -0.116 nan 8.250 nan 0.000 0.441 49 V N 2.596 122.492 119.914 -0.030 0.000 2.588 49 V HA 0.272 4.392 4.120 0.000 0.000 0.304 49 V C -0.260 175.749 176.094 -0.142 0.000 1.042 49 V CA -0.926 61.337 62.300 -0.062 0.000 0.877 49 V CB 1.950 33.789 31.823 0.027 0.000 0.996 49 V HN 0.630 nan 8.190 nan 0.000 0.425 50 E N 3.508 123.453 120.200 -0.425 0.000 2.243 50 E HA 0.677 5.028 4.350 0.000 0.000 0.260 50 E C -1.092 175.069 176.600 -0.732 0.000 0.985 50 E CA -0.771 55.254 56.400 -0.624 0.000 0.858 50 E CB 2.074 31.311 29.700 -0.771 0.000 1.210 50 E HN 0.922 nan 8.360 nan 0.000 0.411 51 H N -2.010 116.750 119.070 -0.516 0.000 3.037 51 H HA 0.361 4.917 4.556 0.000 0.000 0.355 51 H C -0.913 174.338 175.328 -0.129 0.000 1.263 51 H CA -1.012 54.758 56.048 -0.464 0.000 1.129 51 H CB 1.049 30.155 29.762 -1.093 0.000 1.861 51 H HN 0.552 nan 8.280 nan 0.000 0.546 52 S N 1.077 116.874 115.700 0.163 0.000 2.608 52 S HA 0.066 4.536 4.470 0.000 0.000 0.261 52 S C -0.175 174.519 174.600 0.158 0.000 1.314 52 S CA -0.681 57.615 58.200 0.160 0.000 0.992 52 S CB 0.578 63.898 63.200 0.200 0.000 0.935 52 S HN 0.577 nan 8.310 nan 0.000 0.564 53 D N 0.904 121.359 120.400 0.091 0.000 2.350 53 D HA 0.202 4.842 4.640 0.000 0.000 0.249 53 D C 0.088 176.412 176.300 0.040 0.000 1.119 53 D CA -0.367 53.675 54.000 0.069 0.000 0.886 53 D CB 0.578 41.397 40.800 0.032 0.000 1.195 53 D HN 0.489 nan 8.370 nan 0.000 0.437 54 L N 2.119 123.367 121.223 0.041 0.000 2.601 54 L HA 0.041 4.381 4.340 0.000 0.000 0.277 54 L C 0.251 177.099 176.870 -0.036 0.000 1.219 54 L CA 1.076 55.923 54.840 0.011 0.000 0.915 54 L CB 0.161 42.232 42.059 0.019 0.000 1.160 54 L HN 0.292 nan 8.230 nan 0.000 0.494 55 S N 3.719 119.279 115.700 -0.234 0.000 2.720 55 S HA 0.899 5.369 4.470 0.000 0.000 0.287 55 S C -1.175 173.140 174.600 -0.474 0.000 1.168 55 S CA -0.425 57.517 58.200 -0.429 0.000 0.832 55 S CB 0.975 63.830 63.200 -0.576 0.000 1.166 55 S HN 0.559 nan 8.310 nan 0.000 0.493 56 F N -0.749 119.000 119.950 -0.335 0.000 2.668 56 F HA 0.825 5.352 4.527 0.000 0.000 0.309 56 F C -0.376 175.456 175.800 0.053 0.000 1.117 56 F CA -0.892 56.981 58.000 -0.212 0.000 0.951 56 F CB 0.835 39.571 39.000 -0.440 0.000 1.323 56 F HN 0.394 nan 8.300 nan 0.000 0.451 57 S N 0.645 116.523 115.700 0.295 0.000 2.719 57 S HA 0.312 4.782 4.470 0.000 0.000 0.285 57 S C 1.037 175.616 174.600 -0.035 0.000 1.137 57 S CA -0.773 57.509 58.200 0.137 0.000 1.012 57 S CB 1.375 64.631 63.200 0.094 0.000 1.134 57 S HN 0.814 nan 8.310 nan 0.000 0.544 58 K N 0.975 121.297 120.400 -0.130 0.000 2.127 58 K HA -0.206 4.114 4.320 0.000 0.000 0.208 58 K C 0.921 177.242 176.600 -0.465 0.000 1.047 58 K CA 1.960 58.079 56.287 -0.280 0.000 0.927 58 K CB -0.346 32.045 32.500 -0.182 0.000 0.716 58 K HN 0.688 nan 8.250 nan 0.000 0.450 59 D N -1.979 118.252 120.400 -0.282 0.000 2.328 59 D HA -0.125 4.515 4.640 0.000 0.000 0.226 59 D C -0.112 176.094 176.300 -0.157 0.000 1.066 59 D CA 0.151 54.012 54.000 -0.231 0.000 0.861 59 D CB -0.551 40.208 40.800 -0.069 0.000 0.912 59 D HN 0.488 nan 8.370 nan 0.000 0.521 60 W N 0.028 121.289 121.300 -0.065 0.000 1.628 60 W HA -0.288 4.372 4.660 0.000 0.000 0.245 60 W C 0.384 176.684 176.519 -0.365 0.000 0.995 60 W CA 0.489 57.676 57.345 -0.264 0.000 0.424 60 W CB -2.419 26.844 29.460 -0.328 0.000 2.004 60 W HN 0.194 nan 8.180 nan 0.000 1.271 61 S N 0.758 116.435 115.700 -0.039 0.000 2.580 61 S HA 0.610 5.081 4.470 0.000 0.000 0.274 61 S C -0.172 174.246 174.600 -0.303 0.000 1.329 61 S CA -0.674 57.453 58.200 -0.122 0.000 1.036 61 S CB 0.904 64.105 63.200 0.002 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.491 121.190 119.950 -0.419 0.000 2.378 62 F HA 0.567 5.094 4.527 0.000 0.000 0.319 62 F C 0.265 175.735 175.800 -0.551 0.000 1.155 62 F CA -0.527 57.105 58.000 -0.613 0.000 1.157 62 F CB 0.691 39.070 39.000 -1.034 0.000 1.252 62 F HN 0.768 nan 8.300 nan 0.000 0.550 63 Y N -0.747 119.546 120.300 -0.011 0.000 2.571 63 Y HA 0.830 5.380 4.550 0.000 0.000 0.341 63 Y C -2.039 174.024 175.900 0.271 0.000 1.076 63 Y CA -1.845 56.329 58.100 0.123 0.000 1.029 63 Y CB 1.147 39.642 38.460 0.059 0.000 1.308 63 Y HN 0.475 nan 8.280 nan 0.000 0.461 64 L N 3.231 124.747 121.223 0.489 0.000 2.466 64 L HA 0.535 4.875 4.340 0.000 0.000 0.258 64 L C -1.757 175.409 176.870 0.494 0.000 0.973 64 L CA -1.071 54.011 54.840 0.403 0.000 0.826 64 L CB 2.655 44.913 42.059 0.332 0.000 1.372 64 L HN 0.743 nan 8.230 nan 0.000 0.409 65 L N 1.920 123.405 121.223 0.438 0.000 2.313 65 L HA 0.566 4.906 4.340 0.000 0.000 0.283 65 L C -1.448 175.619 176.870 0.329 0.000 1.013 65 L CA 0.018 55.146 54.840 0.480 0.000 0.816 65 L CB 1.031 43.333 42.059 0.406 0.000 1.236 65 L HN 0.268 nan 8.230 nan 0.000 0.419 66 Y N 5.371 125.835 120.300 0.275 0.000 2.360 66 Y HA 0.648 5.198 4.550 0.000 0.000 0.337 66 Y C -0.703 175.290 175.900 0.155 0.000 1.039 66 Y CA -0.234 57.958 58.100 0.154 0.000 1.109 66 Y CB 1.581 40.070 38.460 0.048 0.000 1.201 66 Y HN 0.592 nan 8.280 nan 0.000 0.458 67 Y N -0.855 119.524 120.300 0.131 0.000 2.558 67 Y HA 0.747 5.298 4.550 0.000 0.000 0.333 67 Y C -1.024 174.931 175.900 0.092 0.000 1.125 67 Y CA -1.114 57.016 58.100 0.050 0.000 1.039 67 Y CB 1.828 40.298 38.460 0.018 0.000 1.331 67 Y HN 0.538 nan 8.280 nan 0.000 0.456 68 T N 1.194 115.868 114.554 0.200 0.000 2.894 68 T HA 0.282 4.632 4.350 0.000 0.000 0.309 68 T C -1.588 173.161 174.700 0.081 0.000 1.208 68 T CA -0.651 61.530 62.100 0.136 0.000 1.016 68 T CB 1.762 70.628 68.868 -0.004 0.000 1.192 68 T HN 0.874 nan 8.240 nan 0.000 0.491 69 E N 2.111 122.257 120.200 -0.090 0.000 2.384 69 E HA 0.474 4.824 4.350 0.000 0.000 0.266 69 E C -0.915 175.597 176.600 -0.147 0.000 1.012 69 E CA -0.225 55.864 56.400 -0.519 0.000 0.901 69 E CB 0.302 29.702 29.700 -0.500 0.000 0.967 69 E HN 0.408 nan 8.360 nan 0.000 0.435 70 F N 0.761 120.444 119.950 -0.445 0.000 2.619 70 F HA 0.460 4.988 4.527 0.000 0.000 0.308 70 F C -1.306 174.315 175.800 -0.298 0.000 1.097 70 F CA -1.331 56.459 58.000 -0.351 0.000 0.953 70 F CB 1.303 39.997 39.000 -0.509 0.000 1.287 70 F HN 0.099 nan 8.300 nan 0.000 0.446 71 T N 5.604 119.914 114.554 -0.406 0.000 2.947 71 T HA 0.432 4.782 4.350 0.000 0.000 0.337 71 T C -2.591 171.842 174.700 -0.446 0.000 1.139 71 T CA -1.019 60.817 62.100 -0.440 0.000 0.992 71 T CB 0.810 69.559 68.868 -0.199 0.000 1.043 71 T HN 0.469 nan 8.240 nan 0.000 0.498 72 P HA 0.374 nan 4.420 nan 0.000 0.274 72 P C -0.201 177.081 177.300 -0.031 0.000 1.246 72 P CA -0.251 62.641 63.100 -0.347 0.000 0.795 72 P CB 0.841 32.296 31.700 -0.408 0.000 1.006 73 T N -3.578 111.064 114.554 0.148 0.000 2.778 73 T HA 0.292 4.642 4.350 0.000 0.000 0.293 73 T C 0.924 175.715 174.700 0.152 0.000 1.144 73 T CA -0.465 61.704 62.100 0.115 0.000 1.010 73 T CB 1.402 70.326 68.868 0.094 0.000 1.325 73 T HN 0.232 nan 8.240 nan 0.000 0.515 74 E N 0.135 120.394 120.200 0.100 0.000 2.106 74 E HA 0.016 4.366 4.350 0.000 0.000 0.192 74 E C 1.874 178.530 176.600 0.093 0.000 0.984 74 E CA 1.328 57.781 56.400 0.088 0.000 0.806 74 E CB 0.014 29.746 29.700 0.053 0.000 0.750 74 E HN 0.545 nan 8.360 nan 0.000 0.458 75 K N 0.226 120.676 120.400 0.083 0.000 2.166 75 K HA 0.014 4.334 4.320 0.000 0.000 0.201 75 K C -0.087 176.551 176.600 0.063 0.000 1.052 75 K CA 0.264 56.587 56.287 0.061 0.000 0.969 75 K CB 0.116 32.639 32.500 0.038 0.000 0.761 75 K HN 0.125 nan 8.250 nan 0.000 0.459 76 D N 2.539 122.990 120.400 0.084 0.000 2.455 76 D HA 0.017 4.658 4.640 0.000 0.000 0.241 76 D C -0.312 175.998 176.300 0.016 0.000 1.138 76 D CA 0.709 54.712 54.000 0.005 0.000 0.877 76 D CB 0.737 41.552 40.800 0.024 0.000 1.187 76 D HN 0.066 nan 8.370 nan 0.000 0.451 77 E N 1.434 121.551 120.200 -0.139 0.000 2.151 77 E HA 0.306 4.656 4.350 0.000 0.000 0.275 77 E C -0.795 175.687 176.600 -0.197 0.000 0.936 77 E CA -0.619 55.768 56.400 -0.021 0.000 0.777 77 E CB 1.221 30.924 29.700 0.005 0.000 1.108 77 E HN 0.333 nan 8.360 nan 0.000 0.401 78 Y N 0.910 121.380 120.300 0.285 0.000 2.487 78 Y HA 0.716 5.266 4.550 0.000 0.000 0.337 78 Y C 0.202 176.221 175.900 0.198 0.000 1.076 78 Y CA -0.660 57.561 58.100 0.202 0.000 1.115 78 Y CB 2.154 40.695 38.460 0.136 0.000 1.235 78 Y HN 0.594 nan 8.280 nan 0.000 0.468 79 A N 0.526 123.491 122.820 0.243 0.000 2.599 79 A HA 0.670 4.990 4.320 0.000 0.000 0.290 79 A C -1.897 175.738 177.584 0.085 0.000 1.101 79 A CA -0.743 51.390 52.037 0.160 0.000 0.674 79 A CB 1.070 20.130 19.000 0.100 0.000 1.277 79 A HN 0.825 nan 8.150 nan 0.000 0.419 80 c N 0.428 119.063 118.600 0.057 0.000 2.455 80 c HA 0.897 5.467 4.570 0.000 0.000 0.320 80 c C -0.120 173.958 174.090 -0.019 0.000 1.226 80 c CA -0.448 55.881 56.329 0.001 0.000 1.569 80 c CB 0.866 43.380 42.510 0.005 0.000 2.200 80 c HN 1.014 nan 8.230 nan 0.000 0.491 81 R N 4.200 124.663 120.500 -0.061 0.000 2.480 81 R HA 0.799 5.139 4.340 0.000 0.000 0.306 81 R C -1.899 174.328 176.300 -0.122 0.000 0.958 81 R CA -0.311 55.747 56.100 -0.070 0.000 0.861 81 R CB 1.433 31.700 30.300 -0.055 0.000 1.171 81 R HN 0.614 nan 8.270 nan 0.000 0.445 82 V N 4.448 124.294 119.914 -0.112 0.000 2.540 82 V HA 0.428 4.549 4.120 0.000 0.000 0.302 82 V C -0.535 175.495 176.094 -0.107 0.000 1.035 82 V CA -0.842 61.365 62.300 -0.156 0.000 0.873 82 V CB 1.808 33.528 31.823 -0.171 0.000 0.992 82 V HN 0.876 nan 8.190 nan 0.000 0.428 83 N N 2.406 121.040 118.700 -0.110 0.000 2.314 83 N HA 0.548 5.288 4.740 0.000 0.000 0.304 83 N C -1.475 174.029 175.510 -0.010 0.000 1.073 83 N CA -0.540 52.477 53.050 -0.055 0.000 0.822 83 N CB 1.399 39.851 38.487 -0.058 0.000 1.280 83 N HN 0.887 nan 8.380 nan 0.000 0.489 84 H N 1.557 120.565 119.070 -0.102 0.000 3.037 84 H HA 0.108 4.665 4.556 0.000 0.000 0.355 84 H C 0.782 176.091 175.328 -0.031 0.000 1.263 84 H CA -0.614 55.384 56.048 -0.084 0.000 1.129 84 H CB 1.643 31.345 29.762 -0.099 0.000 1.861 84 H HN 0.327 nan 8.280 nan 0.000 0.546 85 V N 0.725 120.319 119.914 -0.533 0.000 2.568 85 V HA -0.199 3.921 4.120 0.000 0.000 0.253 85 V C 2.130 178.171 176.094 -0.089 0.000 1.072 85 V CA 2.223 64.364 62.300 -0.264 0.000 1.084 85 V CB -1.622 30.047 31.823 -0.255 0.000 0.676 85 V HN 0.828 nan 8.190 nan 0.000 0.469 86 T N -1.793 112.786 114.554 0.042 0.000 3.118 86 T HA 0.211 4.561 4.350 0.000 0.000 0.260 86 T C 0.536 175.301 174.700 0.108 0.000 1.139 86 T CA 0.332 62.523 62.100 0.152 0.000 1.085 86 T CB -0.559 68.493 68.868 0.306 0.000 0.934 86 T HN 0.422 nan 8.240 nan 0.000 0.518 87 L N 2.301 123.577 121.223 0.088 0.000 2.295 87 L HA 0.409 4.749 4.340 0.000 0.000 0.285 87 L C 1.645 178.528 176.870 0.022 0.000 1.035 87 L CA -0.680 54.192 54.840 0.053 0.000 0.806 87 L CB 1.752 43.841 42.059 0.050 0.000 1.214 87 L HN 0.173 nan 8.230 nan 0.000 0.426 88 S N 1.597 117.307 115.700 0.017 0.000 2.387 88 S HA 0.024 4.494 4.470 0.000 0.000 0.226 88 S C 0.681 175.281 174.600 0.001 0.000 1.026 88 S CA 0.353 58.557 58.200 0.007 0.000 0.972 88 S CB 0.135 63.340 63.200 0.008 0.000 0.814 88 S HN 0.652 nan 8.310 nan 0.000 0.477 89 Q N 0.957 120.758 119.800 0.002 0.000 2.456 89 Q HA 0.560 4.900 4.340 0.000 0.000 0.283 89 Q C -3.129 172.868 176.000 -0.006 0.000 1.084 89 Q CA -2.405 53.395 55.803 -0.004 0.000 0.801 89 Q CB 1.241 29.977 28.738 -0.004 0.000 1.434 89 Q HN 0.111 nan 8.270 nan 0.000 0.419 90 P HA 0.034 nan 4.420 nan 0.000 0.265 90 P C -0.587 176.703 177.300 -0.017 0.000 1.187 90 P CA 0.180 63.267 63.100 -0.023 0.000 0.766 90 P CB 0.604 32.284 31.700 -0.033 0.000 0.820 91 K N 2.765 123.152 120.400 -0.022 0.000 2.159 91 K HA 0.494 4.814 4.320 0.000 0.000 0.266 91 K C -0.761 175.831 176.600 -0.014 0.000 0.975 91 K CA -0.634 55.645 56.287 -0.012 0.000 0.865 91 K CB 0.429 32.923 32.500 -0.010 0.000 1.087 91 K HN 0.345 nan 8.250 nan 0.000 0.446 92 I N 4.090 124.660 120.570 0.000 0.000 2.406 92 I HA 0.249 4.419 4.170 0.000 0.000 0.290 92 I C -0.937 175.196 176.117 0.028 0.000 0.999 92 I CA -1.023 60.282 61.300 0.009 0.000 1.124 92 I CB 2.033 40.039 38.000 0.011 0.000 1.289 92 I HN 0.246 nan 8.210 nan 0.000 0.441 93 V N 6.520 126.460 119.914 0.043 0.000 2.409 93 V HA 0.344 4.464 4.120 0.000 0.000 0.291 93 V C -0.050 176.108 176.094 0.106 0.000 1.020 93 V CA -1.019 61.324 62.300 0.071 0.000 0.848 93 V CB 1.530 33.401 31.823 0.080 0.000 0.990 93 V HN 0.626 nan 8.190 nan 0.000 0.430 94 K N 3.256 123.722 120.400 0.110 0.000 2.270 94 K HA 0.214 4.534 4.320 0.000 0.000 0.276 94 K C -0.573 176.164 176.600 0.228 0.000 1.023 94 K CA -0.457 55.922 56.287 0.154 0.000 0.955 94 K CB 1.162 33.727 32.500 0.108 0.000 0.975 94 K HN 0.663 nan 8.250 nan 0.000 0.471 95 W N 3.970 125.336 121.300 0.109 0.000 2.356 95 W HA 0.042 4.702 4.660 0.000 0.000 0.311 95 W C -0.619 175.980 176.519 0.133 0.000 1.328 95 W CA 0.008 57.430 57.345 0.129 0.000 1.251 95 W CB 0.395 29.948 29.460 0.155 0.000 1.280 95 W HN 0.481 nan 8.180 nan 0.000 0.524 96 D N 6.166 126.309 120.400 -0.428 0.000 2.462 96 D HA 0.131 4.771 4.640 0.000 0.000 0.245 96 D C 1.294 177.146 176.300 -0.747 0.000 1.122 96 D CA -0.433 53.264 54.000 -0.504 0.000 0.864 96 D CB 1.033 41.717 40.800 -0.193 0.000 1.098 96 D HN 0.576 nan 8.370 nan 0.000 0.541 97 R N 3.124 123.001 120.500 -1.039 0.000 2.055 97 R HA -0.045 4.295 4.340 0.000 0.000 0.228 97 R C -0.148 176.013 176.300 -0.231 0.000 1.143 97 R CA 0.817 56.511 56.100 -0.677 0.000 0.945 97 R CB -0.461 29.464 30.300 -0.626 0.000 0.841 97 R HN 0.231 nan 8.270 nan 0.000 0.429 98 D N 2.120 122.399 120.400 -0.202 0.000 2.826 98 D HA 0.087 4.727 4.640 0.000 0.000 0.247 98 D C 0.464 176.720 176.300 -0.073 0.000 1.238 98 D CA 0.261 54.206 54.000 -0.093 0.000 0.894 98 D CB -0.181 40.575 40.800 -0.074 0.000 1.100 98 D HN 0.312 nan 8.370 nan 0.000 0.453 99 M N 0.000 119.557 119.600 -0.072 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 99 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411