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 1bwu_1_P DATA FIRST_RESID 1 DATA SEQUENCE RNILTNDEGL YAGQSLDVNP YHFIMQEDcN LVLYDHSTSV WASNTGILGK DATA SEQUENCE KGcKAVLQAD GNFVVYDAEG RSLWASHSVR GNGNYVLVLQ EDGNVVIYGS DATA SEQUENCE DIWSTN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.347 176.300 0.079 0.000 0.893 1 R CA 0.000 56.145 56.100 0.075 0.000 0.921 1 R CB 0.000 30.355 30.300 0.092 0.000 0.687 2 N N -0.233 118.511 118.700 0.072 0.000 2.351 2 N HA 0.032 4.771 4.740 -0.001 0.000 0.327 2 N C -1.065 174.466 175.510 0.034 0.000 0.832 2 N CA 0.245 53.330 53.050 0.058 0.000 0.596 2 N CB 0.657 39.172 38.487 0.047 0.000 2.321 2 N HN 0.305 nan 8.380 nan 0.000 1.009 3 I N 1.957 122.549 120.570 0.037 0.000 2.656 3 I HA 0.442 4.611 4.170 -0.001 0.000 0.292 3 I C -1.778 174.362 176.117 0.038 0.000 1.144 3 I CA -0.766 60.547 61.300 0.022 0.000 1.038 3 I CB 2.096 40.109 38.000 0.023 0.000 1.244 3 I HN -0.069 nan 8.210 nan 0.000 0.420 4 L N 6.863 128.105 121.223 0.031 0.000 2.265 4 L HA 0.463 4.803 4.340 -0.001 0.000 0.289 4 L C 0.376 177.279 176.870 0.054 0.000 1.033 4 L CA 0.246 55.122 54.840 0.059 0.000 0.814 4 L CB 1.480 43.594 42.059 0.092 0.000 1.203 4 L HN 0.611 nan 8.230 nan 0.000 0.423 5 T N 2.740 117.331 114.554 0.062 0.000 2.828 5 T HA 0.092 4.441 4.350 -0.001 0.000 0.290 5 T C 0.275 175.025 174.700 0.084 0.000 1.019 5 T CA -0.321 61.817 62.100 0.063 0.000 1.031 5 T CB 0.378 69.275 68.868 0.049 0.000 1.001 5 T HN 0.628 nan 8.240 nan 0.000 0.531 6 N N 1.542 120.298 118.700 0.094 0.000 2.223 6 N HA -0.087 4.652 4.740 -0.001 0.000 0.271 6 N C 0.106 175.675 175.510 0.097 0.000 1.315 6 N CA 0.835 53.958 53.050 0.121 0.000 0.835 6 N CB -0.093 38.465 38.487 0.118 0.000 1.066 6 N HN 0.717 nan 8.380 nan 0.000 0.486 7 D N 0.003 120.467 120.400 0.106 0.000 2.981 7 D HA -0.190 4.449 4.640 -0.001 0.000 0.223 7 D C -0.926 175.415 176.300 0.068 0.000 1.151 7 D CA 0.984 55.034 54.000 0.083 0.000 0.827 7 D CB -0.553 40.286 40.800 0.064 0.000 1.101 7 D HN 0.655 nan 8.370 nan 0.000 0.426 8 E N -0.595 119.655 120.200 0.084 0.000 2.232 8 E HA 0.693 5.042 4.350 -0.001 0.000 0.265 8 E C 0.658 177.300 176.600 0.070 0.000 1.001 8 E CA -0.386 56.052 56.400 0.062 0.000 0.870 8 E CB 1.766 31.509 29.700 0.070 0.000 1.175 8 E HN 0.189 nan 8.360 nan 0.000 0.407 9 G N 0.409 109.204 108.800 -0.008 0.000 2.682 9 G HA2 0.562 4.521 3.960 -0.001 0.000 0.290 9 G HA3 0.562 4.521 3.960 -0.001 0.000 0.290 9 G C -1.561 173.258 174.900 -0.136 0.000 1.425 9 G CA -0.734 44.337 45.100 -0.048 0.000 0.807 9 G HN 0.285 nan 8.290 nan 0.000 0.482 10 L N 0.440 121.597 121.223 -0.109 0.000 2.341 10 L HA 0.518 4.857 4.340 -0.001 0.000 0.278 10 L C -0.803 175.990 176.870 -0.128 0.000 1.005 10 L CA -0.872 53.928 54.840 -0.066 0.000 0.818 10 L CB 1.711 43.818 42.059 0.080 0.000 1.259 10 L HN 0.501 nan 8.230 nan 0.000 0.418 11 Y N 0.980 121.317 120.300 0.062 0.000 2.496 11 Y HA 0.548 5.097 4.550 -0.002 0.000 0.325 11 Y C 0.821 176.741 175.900 0.034 0.000 1.271 11 Y CA -0.613 57.513 58.100 0.044 0.000 1.368 11 Y CB 0.827 39.309 38.460 0.037 0.000 1.415 11 Y HN 0.592 nan 8.280 nan 0.000 0.527 12 A N 0.437 123.385 122.820 0.214 0.000 2.546 12 A HA 0.383 4.702 4.320 -0.001 0.000 0.243 12 A C 1.358 179.001 177.584 0.099 0.000 1.063 12 A CA 0.935 53.038 52.037 0.111 0.000 0.757 12 A CB -1.286 17.760 19.000 0.077 0.000 0.991 12 A HN 1.416 nan 8.150 nan 0.000 0.503 13 G N 1.397 110.241 108.800 0.072 0.000 2.383 13 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.229 13 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.229 13 G C 0.471 175.412 174.900 0.070 0.000 1.089 13 G CA 0.618 45.754 45.100 0.060 0.000 0.640 13 G HN 0.964 nan 8.290 nan 0.000 0.510 14 Q N 1.269 121.130 119.800 0.102 0.000 2.421 14 Q HA 0.571 4.910 4.340 -0.001 0.000 0.255 14 Q C 0.536 176.595 176.000 0.099 0.000 1.013 14 Q CA 0.935 56.802 55.803 0.106 0.000 0.895 14 Q CB 1.160 29.987 28.738 0.148 0.000 1.271 14 Q HN 0.904 nan 8.270 nan 0.000 0.460 15 S N 0.418 116.179 115.700 0.101 0.000 2.656 15 S HA 0.616 5.085 4.470 -0.001 0.000 0.273 15 S C -1.283 173.414 174.600 0.161 0.000 1.168 15 S CA -1.045 57.236 58.200 0.135 0.000 0.817 15 S CB 0.689 63.956 63.200 0.112 0.000 1.146 15 S HN 0.439 nan 8.310 nan 0.000 0.475 16 L N 1.759 123.125 121.223 0.237 0.000 2.295 16 L HA 0.520 4.859 4.340 -0.001 0.000 0.281 16 L C -1.320 175.718 176.870 0.280 0.000 1.018 16 L CA -0.567 54.410 54.840 0.228 0.000 0.841 16 L CB 0.940 43.147 42.059 0.246 0.000 1.218 16 L HN 0.603 nan 8.230 nan 0.000 0.424 17 D N 3.186 123.732 120.400 0.244 0.000 2.193 17 D HA 0.576 5.215 4.640 -0.001 0.000 0.244 17 D C -0.586 175.887 176.300 0.288 0.000 1.064 17 D CA -0.136 54.108 54.000 0.407 0.000 0.845 17 D CB 2.834 43.746 40.800 0.187 0.000 1.148 17 D HN 0.005 nan 8.370 nan 0.000 0.464 18 V N 3.485 123.569 119.914 0.283 0.000 2.674 18 V HA 0.217 4.336 4.120 -0.001 0.000 0.279 18 V C -0.012 176.169 176.094 0.146 0.000 1.051 18 V CA -0.801 61.594 62.300 0.157 0.000 0.912 18 V CB 0.397 32.270 31.823 0.083 0.000 1.044 18 V HN 0.825 nan 8.190 nan 0.000 0.464 19 N N 4.083 122.854 118.700 0.120 0.000 3.558 19 N HA -0.163 4.576 4.740 -0.001 0.000 0.226 19 N C -2.121 173.305 175.510 -0.141 0.000 0.886 19 N CA 0.377 53.467 53.050 0.067 0.000 0.948 19 N CB -0.620 37.977 38.487 0.185 0.000 0.896 19 N HN 0.475 nan 8.380 nan 0.000 0.604 20 P HA -0.117 nan 4.420 nan 0.000 0.226 20 P C -0.472 176.337 177.300 -0.818 0.000 1.153 20 P CA 1.544 64.249 63.100 -0.659 0.000 0.777 20 P CB -0.118 30.887 31.700 -1.159 0.000 0.794 21 Y N 0.623 120.633 120.300 -0.482 0.000 2.411 21 Y HA 0.306 4.855 4.550 -0.001 0.000 0.333 21 Y C 1.291 176.919 175.900 -0.453 0.000 1.186 21 Y CA 0.400 58.306 58.100 -0.323 0.000 1.381 21 Y CB 0.149 38.522 38.460 -0.146 0.000 1.273 21 Y HN 0.057 nan 8.280 nan 0.000 0.546 22 H N 2.440 121.695 119.070 0.309 0.000 3.087 22 H HA 0.236 4.791 4.556 -0.002 0.000 0.348 22 H C -1.805 173.758 175.328 0.392 0.000 1.092 22 H CA -1.385 54.840 56.048 0.295 0.000 1.285 22 H CB 1.340 31.247 29.762 0.241 0.000 1.875 22 H HN 0.541 nan 8.280 nan 0.000 0.512 23 F N 3.703 123.820 119.950 0.278 0.000 2.427 23 F HA 0.574 5.100 4.527 -0.002 0.000 0.346 23 F C -0.447 175.478 175.800 0.208 0.000 1.120 23 F CA -0.943 57.178 58.000 0.202 0.000 1.033 23 F CB 0.668 39.752 39.000 0.140 0.000 1.126 23 F HN 0.491 nan 8.300 nan 0.000 0.462 24 I N 6.795 127.361 120.570 -0.006 0.000 2.769 24 I HA 0.425 4.594 4.170 -0.001 0.000 0.298 24 I C -1.544 174.514 176.117 -0.099 0.000 1.128 24 I CA -1.190 60.122 61.300 0.020 0.000 1.031 24 I CB 2.044 40.124 38.000 0.134 0.000 1.235 24 I HN 0.612 nan 8.210 nan 0.000 0.423 25 M N 6.604 126.185 119.600 -0.032 0.000 2.365 25 M HA 0.361 4.841 4.480 -0.001 0.000 0.350 25 M C -0.447 175.852 176.300 -0.002 0.000 1.274 25 M CA 0.126 55.401 55.300 -0.041 0.000 1.252 25 M CB 0.178 32.779 32.600 0.001 0.000 1.297 25 M HN 0.543 nan 8.290 nan 0.000 0.438 26 Q N 1.322 121.112 119.800 -0.016 0.000 2.584 26 Q HA 0.013 4.352 4.340 -0.001 0.000 0.218 26 Q C 0.603 176.609 176.000 0.011 0.000 1.079 26 Q CA -0.016 55.793 55.803 0.011 0.000 1.008 26 Q CB 0.540 29.287 28.738 0.015 0.000 1.267 26 Q HN 0.562 nan 8.270 nan 0.000 0.586 27 E N 0.734 120.943 120.200 0.016 0.000 2.331 27 E HA -0.135 4.214 4.350 -0.001 0.000 0.199 27 E C -0.366 176.237 176.600 0.005 0.000 1.008 27 E CA 1.038 57.446 56.400 0.014 0.000 0.843 27 E CB -0.079 29.628 29.700 0.012 0.000 0.761 27 E HN 0.422 nan 8.360 nan 0.000 0.507 28 D N -1.025 119.372 120.400 -0.006 0.000 2.350 28 D HA 0.124 4.763 4.640 -0.001 0.000 0.245 28 D C -0.552 175.730 176.300 -0.031 0.000 1.036 28 D CA -0.916 53.075 54.000 -0.016 0.000 0.848 28 D CB 1.199 41.985 40.800 -0.023 0.000 1.307 28 D HN -0.142 nan 8.370 nan 0.000 0.469 29 c N 2.322 120.903 118.600 -0.031 0.000 2.833 29 c HA 0.202 4.771 4.570 -0.001 0.000 0.394 29 c C 0.474 174.507 174.090 -0.094 0.000 1.136 29 c CA -0.241 56.059 56.329 -0.047 0.000 1.250 29 c CB -2.745 39.749 42.510 -0.027 0.000 1.848 29 c HN 0.453 nan 8.230 nan 0.000 0.572 30 N N 1.541 120.170 118.700 -0.119 0.000 2.397 30 N HA 0.566 5.305 4.740 -0.001 0.000 0.291 30 N C -1.411 173.968 175.510 -0.218 0.000 1.065 30 N CA -0.475 52.461 53.050 -0.190 0.000 0.884 30 N CB 0.911 39.301 38.487 -0.161 0.000 1.551 30 N HN 0.345 nan 8.380 nan 0.000 0.487 31 L N 4.718 125.745 121.223 -0.326 0.000 2.287 31 L HA 0.711 5.050 4.340 -0.001 0.000 0.287 31 L C -1.046 175.579 176.870 -0.407 0.000 1.022 31 L CA -0.741 53.871 54.840 -0.380 0.000 0.814 31 L CB 1.109 42.939 42.059 -0.381 0.000 1.217 31 L HN 0.395 nan 8.230 nan 0.000 0.420 32 V N 3.003 122.680 119.914 -0.394 0.000 2.962 32 V HA 0.660 4.779 4.120 -0.001 0.000 0.313 32 V C -1.040 174.947 176.094 -0.177 0.000 1.099 32 V CA -1.012 61.089 62.300 -0.331 0.000 0.971 32 V CB 1.852 33.328 31.823 -0.578 0.000 1.028 32 V HN 0.694 nan 8.190 nan 0.000 0.430 33 L N 3.726 124.987 121.223 0.063 0.000 2.294 33 L HA 0.700 5.040 4.340 -0.001 0.000 0.283 33 L C -1.360 175.545 176.870 0.058 0.000 1.015 33 L CA -0.121 54.902 54.840 0.304 0.000 0.831 33 L CB 0.917 43.258 42.059 0.470 0.000 1.217 33 L HN 0.702 nan 8.230 nan 0.000 0.420 34 Y N 2.540 122.973 120.300 0.220 0.000 2.387 34 Y HA 0.459 5.009 4.550 -0.001 0.000 0.336 34 Y C -0.111 175.802 175.900 0.021 0.000 1.067 34 Y CA -0.558 57.616 58.100 0.122 0.000 1.114 34 Y CB 1.505 40.034 38.460 0.115 0.000 1.208 34 Y HN 0.519 nan 8.280 nan 0.000 0.458 35 D N 2.921 123.412 120.400 0.151 0.000 2.454 35 D HA 0.228 4.868 4.640 -0.001 0.000 0.225 35 D C 0.328 176.608 176.300 -0.034 0.000 1.081 35 D CA 0.336 54.254 54.000 -0.136 0.000 0.864 35 D CB -0.131 40.634 40.800 -0.059 0.000 1.040 35 D HN 0.689 nan 8.370 nan 0.000 0.517 36 H N 1.795 120.777 119.070 -0.147 0.000 1.919 36 H HA -0.255 4.300 4.556 -0.001 0.000 0.090 36 H C 0.597 175.899 175.328 -0.044 0.000 0.609 36 H CA 1.563 57.555 56.048 -0.095 0.000 1.845 36 H CB -1.460 28.251 29.762 -0.084 0.000 2.174 36 H HN 0.464 nan 8.280 nan 0.000 0.951 37 S N 0.478 116.260 115.700 0.138 0.000 2.817 37 S HA 0.165 4.634 4.470 -0.001 0.000 0.262 37 S C -0.307 174.372 174.600 0.131 0.000 1.051 37 S CA 0.720 58.922 58.200 0.004 0.000 1.185 37 S CB 0.585 63.773 63.200 -0.020 0.000 1.152 37 S HN 0.442 nan 8.310 nan 0.000 0.653 38 T N 2.125 116.811 114.554 0.219 0.000 2.749 38 T HA 0.343 4.692 4.350 -0.001 0.000 0.295 38 T C -0.153 174.750 174.700 0.338 0.000 0.936 38 T CA 0.024 62.264 62.100 0.232 0.000 1.060 38 T CB 1.366 70.320 68.868 0.144 0.000 0.904 38 T HN 0.195 nan 8.240 nan 0.000 0.500 39 S N 2.163 118.039 115.700 0.293 0.000 2.510 39 S HA 0.164 4.633 4.470 -0.001 0.000 0.279 39 S C 1.075 175.694 174.600 0.032 0.000 1.284 39 S CA -0.549 57.668 58.200 0.028 0.000 1.059 39 S CB 0.506 63.675 63.200 -0.052 0.000 0.901 39 S HN 0.659 nan 8.310 nan 0.000 0.491 40 V N 6.320 126.256 119.914 0.037 0.000 3.572 40 V HA 0.541 4.660 4.120 -0.001 0.000 0.260 40 V C -0.304 175.890 176.094 0.167 0.000 1.324 40 V CA 0.000 62.364 62.300 0.107 0.000 1.068 40 V CB 0.040 31.951 31.823 0.146 0.000 0.837 40 V HN 0.865 nan 8.190 nan 0.000 0.450 41 W N -0.127 121.134 121.300 -0.065 0.000 3.217 41 W HA 0.741 5.400 4.660 -0.001 0.000 0.323 41 W C -1.030 175.404 176.519 -0.141 0.000 1.216 41 W CA 0.154 57.464 57.345 -0.058 0.000 1.194 41 W CB 1.716 31.189 29.460 0.020 0.000 1.397 41 W HN 0.208 nan 8.180 nan 0.000 0.537 42 A N 1.653 123.877 122.820 -0.994 0.000 2.608 42 A HA 0.492 4.811 4.320 -0.001 0.000 0.292 42 A C 0.089 176.763 177.584 -1.516 0.000 1.066 42 A CA -0.043 51.410 52.037 -0.973 0.000 0.676 42 A CB 0.995 19.661 19.000 -0.557 0.000 1.277 42 A HN 0.896 nan 8.150 nan 0.000 0.413 43 S N 0.364 115.339 115.700 -1.209 0.000 2.522 43 S HA 0.011 4.481 4.470 -0.001 0.000 0.227 43 S C 0.601 174.764 174.600 -0.729 0.000 0.986 43 S CA 0.729 58.195 58.200 -1.222 0.000 0.929 43 S CB -0.670 61.791 63.200 -1.232 0.000 0.769 43 S HN 0.951 nan 8.310 nan 0.000 0.529 44 N N 1.149 119.519 118.700 -0.551 0.000 2.740 44 N HA -0.140 4.599 4.740 -0.001 0.000 0.248 44 N C -0.033 175.334 175.510 -0.239 0.000 1.062 44 N CA 0.822 53.667 53.050 -0.341 0.000 0.704 44 N CB -1.298 37.009 38.487 -0.300 0.000 0.968 44 N HN 0.733 nan 8.380 nan 0.000 0.547 45 T N -3.777 110.638 114.554 -0.233 0.000 3.200 45 T HA 0.319 4.668 4.350 -0.001 0.000 0.284 45 T C 0.891 175.525 174.700 -0.110 0.000 1.009 45 T CA -0.006 62.009 62.100 -0.140 0.000 0.907 45 T CB 0.642 69.440 68.868 -0.116 0.000 1.120 45 T HN 0.340 nan 8.240 nan 0.000 0.534 46 G N 1.506 110.231 108.800 -0.124 0.000 2.365 46 G HA2 0.535 4.494 3.960 -0.001 0.000 0.249 46 G HA3 0.535 4.494 3.960 -0.001 0.000 0.249 46 G C -0.514 174.350 174.900 -0.060 0.000 1.288 46 G CA -0.354 44.692 45.100 -0.091 0.000 0.887 46 G HN 0.636 nan 8.290 nan 0.000 0.524 47 I N 2.885 123.429 120.570 -0.043 0.000 2.563 47 I HA 0.121 4.290 4.170 -0.001 0.000 0.281 47 I C 0.062 176.167 176.117 -0.021 0.000 1.110 47 I CA -0.666 60.617 61.300 -0.029 0.000 1.073 47 I CB 1.842 39.828 38.000 -0.023 0.000 1.215 47 I HN 0.364 nan 8.210 nan 0.000 0.460 48 L N 6.472 127.684 121.223 -0.018 0.000 2.640 48 L HA 0.052 4.391 4.340 -0.001 0.000 0.280 48 L C 1.372 178.237 176.870 -0.008 0.000 1.229 48 L CA 1.821 56.654 54.840 -0.012 0.000 0.919 48 L CB 0.362 42.415 42.059 -0.011 0.000 1.168 48 L HN 0.985 nan 8.230 nan 0.000 0.496 49 G N 2.938 111.735 108.800 -0.005 0.000 2.299 49 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.237 49 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.237 49 G C 0.598 175.498 174.900 -0.000 0.000 1.027 49 G CA 0.300 45.398 45.100 -0.002 0.000 0.619 49 G HN 0.624 nan 8.290 nan 0.000 0.513 50 K N 1.638 122.037 120.400 -0.002 0.000 2.054 50 K HA 0.321 4.640 4.320 -0.001 0.000 0.242 50 K C 0.760 177.363 176.600 0.006 0.000 1.157 50 K CA -0.016 56.272 56.287 0.002 0.000 1.079 50 K CB -0.144 32.354 32.500 -0.003 0.000 1.331 50 K HN 0.400 nan 8.250 nan 0.000 0.317 51 K N 0.533 120.939 120.400 0.011 0.000 2.419 51 K HA 0.306 4.625 4.320 -0.001 0.000 0.246 51 K C 0.309 176.926 176.600 0.029 0.000 1.037 51 K CA 0.284 56.582 56.287 0.018 0.000 0.982 51 K CB 0.978 33.487 32.500 0.015 0.000 1.283 51 K HN 0.589 nan 8.250 nan 0.000 0.500 52 G N 0.237 109.061 108.800 0.040 0.000 2.137 52 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.237 52 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.237 52 G C -0.078 174.872 174.900 0.084 0.000 1.002 52 G CA 0.127 45.261 45.100 0.057 0.000 0.702 52 G HN 0.544 nan 8.290 nan 0.000 0.515 53 c N -0.089 118.559 118.600 0.079 0.000 2.459 53 c HA 0.829 5.398 4.570 -0.001 0.000 0.374 53 c C 0.563 174.719 174.090 0.108 0.000 1.241 53 c CA -0.805 55.572 56.329 0.080 0.000 2.352 53 c CB 1.191 43.722 42.510 0.036 0.000 2.490 53 c HN 0.505 nan 8.230 nan 0.000 0.583 54 K N 0.608 121.065 120.400 0.094 0.000 2.464 54 K HA 0.681 5.000 4.320 -0.001 0.000 0.253 54 K C -1.148 175.444 176.600 -0.014 0.000 0.933 54 K CA -0.223 56.095 56.287 0.051 0.000 0.801 54 K CB 2.192 34.738 32.500 0.076 0.000 1.271 54 K HN 0.801 nan 8.250 nan 0.000 0.430 55 A N 2.148 124.917 122.820 -0.086 0.000 2.293 55 A HA 0.516 4.835 4.320 -0.001 0.000 0.312 55 A C -1.212 176.274 177.584 -0.163 0.000 1.309 55 A CA -0.666 51.236 52.037 -0.224 0.000 0.839 55 A CB 0.947 19.830 19.000 -0.194 0.000 1.155 55 A HN 0.427 nan 8.150 nan 0.000 0.501 56 V N 4.551 124.370 119.914 -0.158 0.000 2.656 56 V HA 0.551 4.670 4.120 -0.001 0.000 0.307 56 V C -0.766 175.441 176.094 0.188 0.000 1.051 56 V CA -0.876 61.456 62.300 0.054 0.000 0.893 56 V CB 1.686 33.539 31.823 0.051 0.000 0.999 56 V HN 0.811 nan 8.190 nan 0.000 0.426 57 L N 6.783 128.228 121.223 0.370 0.000 2.363 57 L HA 0.400 4.739 4.340 -0.001 0.000 0.286 57 L C 0.594 177.569 176.870 0.175 0.000 1.106 57 L CA -0.055 55.006 54.840 0.369 0.000 0.859 57 L CB 0.674 42.888 42.059 0.258 0.000 1.223 57 L HN 0.800 nan 8.230 nan 0.000 0.446 58 Q N 2.074 121.946 119.800 0.120 0.000 2.492 58 Q HA 0.124 4.463 4.340 -0.001 0.000 0.238 58 Q C 1.177 177.212 176.000 0.058 0.000 1.045 58 Q CA 0.242 56.089 55.803 0.073 0.000 0.934 58 Q CB 1.023 29.790 28.738 0.049 0.000 1.276 58 Q HN 0.819 nan 8.270 nan 0.000 0.521 59 A N 1.772 124.641 122.820 0.081 0.000 2.019 59 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 59 A C 1.212 178.883 177.584 0.144 0.000 1.164 59 A CA 1.839 53.961 52.037 0.142 0.000 0.644 59 A CB -0.442 18.627 19.000 0.115 0.000 0.805 59 A HN 0.870 nan 8.150 nan 0.000 0.449 60 D N -1.874 118.533 120.400 0.012 0.000 2.352 60 D HA 0.250 4.889 4.640 -0.001 0.000 0.232 60 D C 1.145 177.225 176.300 -0.367 0.000 1.055 60 D CA 0.878 54.845 54.000 -0.055 0.000 0.891 60 D CB -0.720 40.063 40.800 -0.028 0.000 0.897 60 D HN 0.785 nan 8.370 nan 0.000 0.529 61 G N -0.120 108.279 108.800 -0.668 0.000 2.176 61 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 61 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 61 G C 0.024 174.677 174.900 -0.412 0.000 0.979 61 G CA -0.047 44.432 45.100 -1.034 0.000 0.641 61 G HN 0.565 nan 8.290 nan 0.000 0.530 62 N N -0.226 118.339 118.700 -0.224 0.000 2.479 62 N HA 0.606 5.345 4.740 -0.001 0.000 0.285 62 N C -0.948 174.550 175.510 -0.021 0.000 1.075 62 N CA -0.686 52.279 53.050 -0.141 0.000 0.967 62 N CB 0.426 38.828 38.487 -0.142 0.000 1.137 62 N HN 0.061 nan 8.380 nan 0.000 0.472 63 F N 4.491 124.293 119.950 -0.246 0.000 2.332 63 F HA 0.460 4.986 4.527 -0.002 0.000 0.368 63 F C -0.878 174.757 175.800 -0.275 0.000 1.110 63 F CA -0.784 57.118 58.000 -0.163 0.000 1.087 63 F CB 0.373 39.329 39.000 -0.074 0.000 1.235 63 F HN 0.111 nan 8.300 nan 0.000 0.470 64 V N 5.934 125.593 119.914 -0.425 0.000 2.680 64 V HA 0.529 4.648 4.120 -0.001 0.000 0.309 64 V C -0.543 175.231 176.094 -0.533 0.000 1.052 64 V CA -1.046 60.925 62.300 -0.548 0.000 0.908 64 V CB 1.860 33.332 31.823 -0.585 0.000 1.001 64 V HN 0.387 nan 8.190 nan 0.000 0.431 65 V N 3.615 123.272 119.914 -0.429 0.000 2.481 65 V HA 0.485 4.604 4.120 -0.001 0.000 0.286 65 V C -1.032 174.817 176.094 -0.408 0.000 1.042 65 V CA -0.541 61.608 62.300 -0.253 0.000 0.928 65 V CB 1.205 33.011 31.823 -0.029 0.000 0.986 65 V HN 0.730 nan 8.190 nan 0.000 0.462 66 Y N 1.599 121.876 120.300 -0.038 0.000 2.409 66 Y HA 0.376 4.925 4.550 -0.001 0.000 0.343 66 Y C 0.389 176.289 175.900 0.000 0.000 0.973 66 Y CA -0.882 57.207 58.100 -0.018 0.000 1.064 66 Y CB 1.452 39.898 38.460 -0.023 0.000 1.207 66 Y HN 0.643 nan 8.280 nan 0.000 0.452 67 D N 1.354 121.857 120.400 0.172 0.000 2.368 67 D HA 0.105 4.744 4.640 -0.001 0.000 0.240 67 D C 1.034 177.400 176.300 0.110 0.000 1.169 67 D CA 0.597 54.660 54.000 0.105 0.000 0.906 67 D CB 1.754 42.603 40.800 0.082 0.000 1.187 67 D HN 0.792 nan 8.370 nan 0.000 0.435 68 A N 3.186 126.050 122.820 0.074 0.000 1.958 68 A HA -0.190 4.129 4.320 -0.001 0.000 0.221 68 A C 1.190 178.805 177.584 0.051 0.000 1.178 68 A CA 1.387 53.461 52.037 0.061 0.000 0.642 68 A CB -0.203 18.822 19.000 0.042 0.000 0.816 68 A HN 0.590 nan 8.150 nan 0.000 0.453 69 E N -0.341 119.888 120.200 0.049 0.000 2.354 69 E HA 0.306 4.655 4.350 -0.001 0.000 0.260 69 E C 0.955 177.579 176.600 0.041 0.000 1.405 69 E CA 0.322 56.743 56.400 0.035 0.000 1.728 69 E CB -1.078 28.639 29.700 0.030 0.000 1.471 69 E HN 0.674 nan 8.360 nan 0.000 0.441 70 G N 2.160 110.984 108.800 0.041 0.000 2.337 70 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.290 70 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.290 70 G C 0.272 175.252 174.900 0.132 0.000 1.003 70 G CA 0.562 45.663 45.100 0.001 0.000 0.825 70 G HN 0.285 nan 8.290 nan 0.000 0.509 71 R N -0.007 120.627 120.500 0.223 0.000 2.536 71 R HA 0.525 4.864 4.340 -0.001 0.000 0.279 71 R C 0.585 177.061 176.300 0.295 0.000 1.001 71 R CA 0.010 56.251 56.100 0.235 0.000 1.027 71 R CB 1.086 31.454 30.300 0.113 0.000 1.096 71 R HN 0.353 nan 8.270 nan 0.000 0.502 72 S N 2.355 118.139 115.700 0.140 0.000 2.505 72 S HA 0.123 4.592 4.470 -0.001 0.000 0.276 72 S C 0.885 175.413 174.600 -0.120 0.000 1.274 72 S CA -0.756 57.324 58.200 -0.200 0.000 1.053 72 S CB 0.974 64.050 63.200 -0.206 0.000 0.919 72 S HN 0.438 nan 8.310 nan 0.000 0.490 73 L N 1.171 122.300 121.223 -0.157 0.000 2.189 73 L HA 0.458 4.797 4.340 -0.001 0.000 0.199 73 L C 0.158 177.068 176.870 0.067 0.000 1.074 73 L CA 1.182 56.006 54.840 -0.027 0.000 0.783 73 L CB -0.212 41.839 42.059 -0.013 0.000 0.955 73 L HN 0.957 nan 8.230 nan 0.000 0.460 74 W N -0.561 120.607 121.300 -0.220 0.000 3.363 74 W HA 0.555 5.215 4.660 -0.001 0.000 0.306 74 W C -1.715 174.643 176.519 -0.268 0.000 1.253 74 W CA -0.747 56.493 57.345 -0.176 0.000 1.195 74 W CB 1.097 30.487 29.460 -0.117 0.000 1.366 74 W HN -0.045 nan 8.180 nan 0.000 0.551 75 A N 2.725 124.762 122.820 -1.305 0.000 2.422 75 A HA 0.502 4.822 4.320 -0.001 0.000 0.302 75 A C 0.602 177.121 177.584 -1.775 0.000 1.041 75 A CA -0.023 51.139 52.037 -1.459 0.000 0.708 75 A CB 1.541 19.858 19.000 -1.138 0.000 1.257 75 A HN 1.176 nan 8.150 nan 0.000 0.414 76 S N 1.063 115.988 115.700 -1.292 0.000 2.419 76 S HA -0.145 4.324 4.470 -0.001 0.000 0.233 76 S C 0.599 175.018 174.600 -0.302 0.000 1.016 76 S CA 1.647 59.477 58.200 -0.616 0.000 0.974 76 S CB -0.759 62.349 63.200 -0.153 0.000 0.786 76 S HN 1.160 nan 8.310 nan 0.000 0.492 77 H N 0.200 119.103 119.070 -0.278 0.000 2.819 77 H HA -0.111 4.444 4.556 -0.002 0.000 0.323 77 H C 0.855 176.111 175.328 -0.121 0.000 1.243 77 H CA 0.340 56.282 56.048 -0.177 0.000 1.163 77 H CB -1.914 27.758 29.762 -0.149 0.000 1.493 77 H HN 0.405 nan 8.280 nan 0.000 0.434 78 S N -0.699 114.966 115.700 -0.059 0.000 2.452 78 S HA 0.001 4.470 4.470 -0.001 0.000 0.225 78 S C 1.168 175.715 174.600 -0.087 0.000 1.057 78 S CA 0.214 58.368 58.200 -0.076 0.000 0.949 78 S CB 0.559 63.678 63.200 -0.135 0.000 0.836 78 S HN 0.470 nan 8.310 nan 0.000 0.518 79 V N 4.540 124.378 119.914 -0.128 0.000 5.785 79 V HA -0.219 3.900 4.120 -0.001 0.000 0.121 79 V C -0.162 175.890 176.094 -0.070 0.000 0.739 79 V CA 0.535 62.766 62.300 -0.116 0.000 0.480 79 V CB -0.602 31.190 31.823 -0.052 0.000 0.234 79 V HN 0.316 nan 8.190 nan 0.000 0.345 80 R N 4.647 125.094 120.500 -0.088 0.000 3.179 80 R HA 0.433 4.773 4.340 -0.001 0.000 0.317 80 R C 0.934 177.292 176.300 0.096 0.000 1.331 80 R CA 0.576 56.695 56.100 0.031 0.000 1.184 80 R CB 0.109 30.472 30.300 0.106 0.000 1.408 80 R HN 1.413 nan 8.270 nan 0.000 0.598 81 G N 1.732 110.564 108.800 0.053 0.000 2.796 81 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.226 81 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.226 81 G C -0.329 174.664 174.900 0.155 0.000 1.381 81 G CA -0.543 44.607 45.100 0.084 0.000 0.867 81 G HN 0.448 nan 8.290 nan 0.000 0.552 82 N N 1.060 119.839 118.700 0.133 0.000 2.454 82 N HA 0.568 5.308 4.740 -0.001 0.000 0.254 82 N C 0.787 176.413 175.510 0.194 0.000 1.228 82 N CA 1.740 54.887 53.050 0.161 0.000 0.900 82 N CB 0.842 39.382 38.487 0.089 0.000 1.089 82 N HN 1.838 nan 8.380 nan 0.000 0.449 83 G N 1.604 110.533 108.800 0.215 0.000 2.393 83 G HA2 0.163 4.123 3.960 -0.001 0.000 0.264 83 G HA3 0.163 4.123 3.960 -0.001 0.000 0.264 83 G C -1.813 173.002 174.900 -0.142 0.000 1.221 83 G CA -0.642 44.431 45.100 -0.046 0.000 0.912 83 G HN 0.573 nan 8.290 nan 0.000 0.483 84 N N 0.348 118.756 118.700 -0.488 0.000 2.504 84 N HA 0.543 5.282 4.740 -0.001 0.000 0.280 84 N C -1.753 173.468 175.510 -0.482 0.000 1.052 84 N CA -0.181 52.697 53.050 -0.286 0.000 0.887 84 N CB 1.781 40.173 38.487 -0.158 0.000 1.323 84 N HN 0.404 nan 8.380 nan 0.000 0.509 85 Y N -0.252 120.063 120.300 0.025 0.000 2.587 85 Y HA 0.666 5.215 4.550 -0.001 0.000 0.337 85 Y C 0.520 176.431 175.900 0.019 0.000 1.065 85 Y CA -1.164 56.950 58.100 0.024 0.000 1.126 85 Y CB 1.583 40.050 38.460 0.013 0.000 1.279 85 Y HN 0.168 nan 8.280 nan 0.000 0.489 86 V N 0.274 120.293 119.914 0.175 0.000 2.888 86 V HA 0.651 4.770 4.120 -0.001 0.000 0.309 86 V C -1.621 174.486 176.094 0.022 0.000 1.114 86 V CA -1.058 61.296 62.300 0.090 0.000 0.940 86 V CB 1.761 33.631 31.823 0.079 0.000 1.021 86 V HN 0.751 nan 8.190 nan 0.000 0.426 87 L N 4.342 125.525 121.223 -0.067 0.000 2.287 87 L HA 0.874 5.213 4.340 -0.001 0.000 0.287 87 L C -0.716 176.068 176.870 -0.143 0.000 1.022 87 L CA -0.536 54.181 54.840 -0.206 0.000 0.814 87 L CB 1.505 43.316 42.059 -0.413 0.000 1.217 87 L HN 0.816 nan 8.230 nan 0.000 0.420 88 V N 6.723 126.548 119.914 -0.149 0.000 2.604 88 V HA 0.404 4.523 4.120 -0.001 0.000 0.305 88 V C -0.796 175.191 176.094 -0.179 0.000 1.043 88 V CA -0.802 61.441 62.300 -0.095 0.000 0.888 88 V CB 2.072 33.904 31.823 0.015 0.000 0.995 88 V HN 0.630 nan 8.190 nan 0.000 0.429 89 L N 6.086 127.225 121.223 -0.141 0.000 2.302 89 L HA 0.464 4.803 4.340 -0.001 0.000 0.285 89 L C 0.225 177.008 176.870 -0.145 0.000 1.090 89 L CA 0.245 54.981 54.840 -0.174 0.000 0.866 89 L CB 0.651 42.671 42.059 -0.066 0.000 1.244 89 L HN 0.882 nan 8.230 nan 0.000 0.435 90 Q N 1.707 121.393 119.800 -0.190 0.000 2.394 90 Q HA 0.030 4.369 4.340 -0.001 0.000 0.248 90 Q C 1.011 176.859 176.000 -0.254 0.000 0.992 90 Q CA 0.261 55.964 55.803 -0.168 0.000 0.888 90 Q CB 0.974 29.623 28.738 -0.149 0.000 1.257 90 Q HN 0.553 nan 8.270 nan 0.000 0.462 91 E N 0.926 121.009 120.200 -0.194 0.000 2.409 91 E HA -0.166 4.184 4.350 -0.001 0.000 0.198 91 E C 0.320 176.708 176.600 -0.352 0.000 1.024 91 E CA 0.847 57.112 56.400 -0.226 0.000 0.861 91 E CB 0.171 29.815 29.700 -0.093 0.000 0.788 91 E HN 0.613 nan 8.360 nan 0.000 0.521 92 D N -0.587 119.625 120.400 -0.313 0.000 2.328 92 D HA 0.006 4.645 4.640 -0.001 0.000 0.226 92 D C 1.283 177.327 176.300 -0.427 0.000 1.066 92 D CA 0.664 54.497 54.000 -0.279 0.000 0.861 92 D CB 0.350 41.061 40.800 -0.149 0.000 0.912 92 D HN 0.194 nan 8.370 nan 0.000 0.521 93 G N 0.335 108.665 108.800 -0.783 0.000 2.199 93 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.254 93 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.254 93 G C 0.230 174.919 174.900 -0.352 0.000 0.982 93 G CA 0.075 44.714 45.100 -0.769 0.000 0.632 93 G HN 0.564 nan 8.290 nan 0.000 0.529 94 N N -0.122 118.393 118.700 -0.308 0.000 2.515 94 N HA 0.555 5.294 4.740 -0.001 0.000 0.279 94 N C -0.192 175.110 175.510 -0.348 0.000 1.164 94 N CA -0.224 52.659 53.050 -0.279 0.000 0.982 94 N CB 1.568 39.923 38.487 -0.220 0.000 1.170 94 N HN 0.140 nan 8.380 nan 0.000 0.474 95 V N 2.770 122.421 119.914 -0.439 0.000 2.357 95 V HA 0.438 4.557 4.120 -0.001 0.000 0.284 95 V C -0.445 175.357 176.094 -0.488 0.000 1.018 95 V CA -0.576 61.388 62.300 -0.560 0.000 0.841 95 V CB 1.309 32.599 31.823 -0.889 0.000 0.991 95 V HN 0.380 nan 8.190 nan 0.000 0.437 96 V N 6.296 125.931 119.914 -0.465 0.000 2.735 96 V HA 0.539 4.658 4.120 -0.001 0.000 0.310 96 V C -0.305 175.463 176.094 -0.542 0.000 1.061 96 V CA -0.611 61.359 62.300 -0.551 0.000 0.913 96 V CB 2.427 33.783 31.823 -0.778 0.000 1.005 96 V HN 0.659 nan 8.190 nan 0.000 0.428 97 I N 4.036 124.316 120.570 -0.483 0.000 2.412 97 I HA 0.347 4.516 4.170 -0.001 0.000 0.279 97 I C -1.061 174.920 176.117 -0.228 0.000 1.063 97 I CA -0.378 60.740 61.300 -0.303 0.000 1.193 97 I CB 0.448 38.312 38.000 -0.228 0.000 1.370 97 I HN 0.529 nan 8.210 nan 0.000 0.479 98 Y N 3.911 124.200 120.300 -0.018 0.000 2.335 98 Y HA 0.531 5.080 4.550 -0.001 0.000 0.331 98 Y C 1.024 176.974 175.900 0.084 0.000 1.094 98 Y CA -0.263 57.845 58.100 0.013 0.000 1.253 98 Y CB 1.324 39.773 38.460 -0.018 0.000 1.203 98 Y HN 0.491 nan 8.280 nan 0.000 0.508 99 G N 0.391 109.349 108.800 0.264 0.000 2.519 99 G HA2 0.542 4.501 3.960 -0.001 0.000 0.307 99 G HA3 0.542 4.501 3.960 -0.001 0.000 0.307 99 G C -1.118 173.740 174.900 -0.070 0.000 1.266 99 G CA -1.037 44.188 45.100 0.208 0.000 0.970 99 G HN 0.636 nan 8.290 nan 0.000 0.481 100 S N 0.420 115.847 115.700 -0.456 0.000 2.935 100 S HA -0.139 4.330 4.470 -0.001 0.000 0.851 100 S C -0.198 174.304 174.600 -0.163 0.000 0.902 100 S CA 0.303 58.308 58.200 -0.324 0.000 1.428 100 S CB -0.572 62.544 63.200 -0.140 0.000 1.024 100 S HN 1.129 nan 8.310 nan 0.000 0.334 101 D N 1.845 122.150 120.400 -0.158 0.000 2.493 101 D HA 0.096 4.735 4.640 -0.001 0.000 0.240 101 D C 0.702 176.991 176.300 -0.018 0.000 1.142 101 D CA -0.267 53.690 54.000 -0.071 0.000 0.872 101 D CB 0.584 41.339 40.800 -0.075 0.000 1.173 101 D HN 0.339 nan 8.370 nan 0.000 0.467 102 I N 1.204 121.796 120.570 0.037 0.000 4.035 102 I HA 0.257 4.426 4.170 -0.001 0.000 0.321 102 I C -0.443 175.795 176.117 0.202 0.000 1.289 102 I CA 0.207 61.552 61.300 0.076 0.000 1.236 102 I CB 0.106 38.133 38.000 0.044 0.000 1.076 102 I HN 0.607 nan 8.210 nan 0.000 0.418 103 W N -1.106 120.163 121.300 -0.053 0.000 3.161 103 W HA 0.544 5.203 4.660 -0.002 0.000 0.314 103 W C -1.421 175.072 176.519 -0.044 0.000 1.245 103 W CA -0.882 56.437 57.345 -0.044 0.000 1.191 103 W CB 0.678 30.112 29.460 -0.043 0.000 1.392 103 W HN -0.266 nan 8.180 nan 0.000 0.568 104 S N 0.907 116.153 115.700 -0.757 0.000 2.535 104 S HA 0.365 4.834 4.470 -0.001 0.000 0.272 104 S C -0.138 173.748 174.600 -1.190 0.000 1.149 104 S CA 0.040 57.805 58.200 -0.726 0.000 0.888 104 S CB 1.040 64.023 63.200 -0.361 0.000 1.110 104 S HN 0.857 nan 8.310 nan 0.000 0.463 105 T N 1.404 115.429 114.554 -0.882 0.000 3.366 105 T HA 0.365 4.714 4.350 -0.001 0.000 0.249 105 T C 0.439 174.929 174.700 -0.350 0.000 1.028 105 T CA 0.086 61.792 62.100 -0.657 0.000 0.938 105 T CB -1.353 67.309 68.868 -0.343 0.000 1.046 105 T HN 0.883 nan 8.240 nan 0.000 0.587 106 N N 0.000 118.503 118.700 -0.329 0.000 1.763 106 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 106 N CA 0.000 52.931 53.050 -0.198 0.000 0.885 106 N CB 0.000 38.396 38.487 -0.152 0.000 1.341 106 N HN 0.000 nan 8.380 nan 0.000 0.667