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 1kj1_1_D DATA FIRST_RESID 1 DATA SEQUENCE RNILMNDEGL YAGQSLDVEP YHLIMQEDcN LVLYDHSTAV WTTNTDIPGK DATA SEQUENCE KGcKAVLQSD GNFVVYDAEG RSLWASHSVR GNGNYVLVLQ EDGNVVIYGS DATA SEQUENCE DIWSTNTYK 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 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.127 56.100 0.046 0.000 0.921 1 R CB 0.000 30.331 30.300 0.052 0.000 0.687 2 N N 4.739 123.457 118.700 0.030 0.000 2.159 2 N HA 0.109 4.849 4.740 0.000 0.000 0.217 2 N C 0.183 175.697 175.510 0.007 0.000 1.223 2 N CA 0.041 53.103 53.050 0.020 0.000 0.896 2 N CB 0.622 39.120 38.487 0.017 0.000 1.064 2 N HN 0.457 nan 8.380 nan 0.000 0.518 3 I N -2.359 118.216 120.570 0.009 0.000 3.006 3 I HA 0.581 4.751 4.170 0.000 0.000 0.306 3 I C -1.795 174.321 176.117 -0.003 0.000 1.250 3 I CA -1.280 60.018 61.300 -0.004 0.000 0.996 3 I CB 1.831 39.835 38.000 0.007 0.000 1.261 3 I HN -0.225 nan 8.210 nan 0.000 0.442 4 L N 3.689 124.898 121.223 -0.023 0.000 2.381 4 L HA 0.621 4.961 4.340 0.000 0.000 0.268 4 L C -0.165 176.705 176.870 -0.001 0.000 0.997 4 L CA -0.546 54.287 54.840 -0.011 0.000 0.818 4 L CB 2.312 44.350 42.059 -0.036 0.000 1.310 4 L HN 0.616 nan 8.230 nan 0.000 0.416 5 M N 0.739 120.353 119.600 0.022 0.000 2.849 5 M HA 0.377 4.857 4.480 0.000 0.000 0.299 5 M C -0.333 175.998 176.300 0.053 0.000 1.223 5 M CA -1.084 54.237 55.300 0.034 0.000 0.856 5 M CB 1.367 33.980 32.600 0.022 0.000 1.680 5 M HN 0.434 nan 8.290 nan 0.000 0.506 6 N N 1.994 120.733 118.700 0.065 0.000 2.132 6 N HA -0.077 4.663 4.740 0.000 0.000 0.280 6 N C -0.687 174.865 175.510 0.070 0.000 1.318 6 N CA 1.118 54.219 53.050 0.085 0.000 0.822 6 N CB -0.206 38.322 38.487 0.067 0.000 1.058 6 N HN 0.531 nan 8.380 nan 0.000 0.489 7 D N -0.407 120.044 120.400 0.085 0.000 3.059 7 D HA -0.191 4.449 4.640 0.000 0.000 0.220 7 D C -0.583 175.764 176.300 0.079 0.000 1.169 7 D CA 1.019 55.068 54.000 0.082 0.000 0.902 7 D CB -1.020 39.820 40.800 0.066 0.000 1.116 7 D HN 0.685 nan 8.370 nan 0.000 0.417 8 E N -0.247 119.997 120.200 0.073 0.000 2.227 8 E HA 0.677 5.027 4.350 0.000 0.000 0.268 8 E C 0.761 177.390 176.600 0.048 0.000 0.990 8 E CA -0.597 55.841 56.400 0.063 0.000 0.856 8 E CB 1.899 31.632 29.700 0.054 0.000 1.159 8 E HN 0.180 nan 8.360 nan 0.000 0.401 9 G N 0.648 109.438 108.800 -0.016 0.000 2.684 9 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 9 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 9 G C -1.481 173.293 174.900 -0.209 0.000 1.425 9 G CA -0.811 44.225 45.100 -0.107 0.000 0.822 9 G HN 0.293 nan 8.290 nan 0.000 0.482 10 L N 0.944 122.065 121.223 -0.170 0.000 2.272 10 L HA 0.461 4.801 4.340 0.000 0.000 0.289 10 L C -0.749 175.986 176.870 -0.225 0.000 1.032 10 L CA -0.778 54.003 54.840 -0.099 0.000 0.810 10 L CB 1.041 43.129 42.059 0.049 0.000 1.205 10 L HN 0.452 nan 8.230 nan 0.000 0.422 11 Y N 1.373 121.729 120.300 0.093 0.000 2.458 11 Y HA 0.496 5.046 4.550 -0.000 0.000 0.322 11 Y C 0.796 176.738 175.900 0.070 0.000 1.259 11 Y CA -0.753 57.394 58.100 0.077 0.000 1.302 11 Y CB 1.145 39.643 38.460 0.063 0.000 1.314 11 Y HN 0.602 nan 8.280 nan 0.000 0.509 12 A N 0.946 123.918 122.820 0.254 0.000 2.583 12 A HA 0.333 4.653 4.320 0.000 0.000 0.249 12 A C 1.391 179.054 177.584 0.131 0.000 1.035 12 A CA 1.243 53.371 52.037 0.152 0.000 0.777 12 A CB -1.410 17.664 19.000 0.124 0.000 0.942 12 A HN 1.533 nan 8.150 nan 0.000 0.516 13 G N 1.582 110.444 108.800 0.104 0.000 2.241 13 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 13 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 13 G C 0.298 175.254 174.900 0.093 0.000 0.998 13 G CA 0.526 45.678 45.100 0.086 0.000 0.621 13 G HN 0.973 nan 8.290 nan 0.000 0.519 14 Q N 0.562 120.433 119.800 0.118 0.000 2.317 14 Q HA 0.626 4.966 4.340 0.000 0.000 0.229 14 Q C 0.350 176.418 176.000 0.112 0.000 0.984 14 Q CA 0.444 56.317 55.803 0.116 0.000 0.911 14 Q CB 1.520 30.342 28.738 0.141 0.000 1.217 14 Q HN 0.862 nan 8.270 nan 0.000 0.501 15 S N -0.255 115.512 115.700 0.111 0.000 2.611 15 S HA 0.608 5.078 4.470 0.000 0.000 0.268 15 S C -1.300 173.371 174.600 0.118 0.000 1.156 15 S CA -1.004 57.272 58.200 0.127 0.000 0.817 15 S CB 0.713 64.001 63.200 0.145 0.000 1.122 15 S HN 0.446 nan 8.310 nan 0.000 0.466 16 L N 1.129 122.427 121.223 0.126 0.000 2.329 16 L HA 0.644 4.984 4.340 0.000 0.000 0.279 16 L C -1.134 175.811 176.870 0.125 0.000 1.014 16 L CA -0.604 54.294 54.840 0.097 0.000 0.814 16 L CB 1.568 43.665 42.059 0.063 0.000 1.257 16 L HN 0.704 nan 8.230 nan 0.000 0.424 17 D N 3.425 123.888 120.400 0.106 0.000 2.575 17 D HA 0.291 4.931 4.640 0.000 0.000 0.250 17 D C -0.870 175.445 176.300 0.024 0.000 1.279 17 D CA -0.151 53.911 54.000 0.104 0.000 0.925 17 D CB 3.092 44.024 40.800 0.220 0.000 1.261 17 D HN 0.081 nan 8.370 nan 0.000 0.567 18 V N 2.412 122.301 119.914 -0.041 0.000 2.313 18 V HA 0.033 4.153 4.120 0.000 0.000 0.262 18 V C 0.499 176.531 176.094 -0.103 0.000 1.011 18 V CA -0.684 61.606 62.300 -0.016 0.000 0.858 18 V CB 1.073 32.924 31.823 0.046 0.000 1.104 18 V HN 0.420 nan 8.190 nan 0.000 0.456 19 E N 5.355 125.458 120.200 -0.161 0.000 2.829 19 E HA -0.087 4.263 4.350 0.000 0.000 0.264 19 E C -1.242 175.175 176.600 -0.306 0.000 0.922 19 E CA -0.300 55.953 56.400 -0.244 0.000 0.960 19 E CB 1.243 30.896 29.700 -0.078 0.000 0.918 19 E HN 0.378 nan 8.360 nan 0.000 0.497 20 P HA -0.036 nan 4.420 nan 0.000 0.249 20 P C -0.410 176.361 177.300 -0.880 0.000 1.229 20 P CA 0.373 63.024 63.100 -0.748 0.000 0.788 20 P CB 0.097 31.099 31.700 -1.163 0.000 1.072 21 Y N 0.817 120.844 120.300 -0.456 0.000 2.304 21 Y HA 0.328 4.878 4.550 0.000 0.000 0.327 21 Y C 1.280 176.788 175.900 -0.653 0.000 1.209 21 Y CA -0.019 57.851 58.100 -0.384 0.000 1.299 21 Y CB 0.392 38.737 38.460 -0.191 0.000 1.249 21 Y HN 0.039 nan 8.280 nan 0.000 0.519 22 H N 3.363 122.576 119.070 0.238 0.000 3.018 22 H HA 0.243 4.799 4.556 0.000 0.000 0.334 22 H C -1.622 173.843 175.328 0.229 0.000 0.983 22 H CA -0.805 55.361 56.048 0.197 0.000 1.363 22 H CB 2.073 31.938 29.762 0.172 0.000 1.668 22 H HN 0.485 nan 8.280 nan 0.000 0.513 23 L N 5.253 126.626 121.223 0.250 0.000 2.264 23 L HA 0.395 4.735 4.340 0.000 0.000 0.287 23 L C -0.774 176.223 176.870 0.211 0.000 1.039 23 L CA -0.636 54.324 54.840 0.201 0.000 0.829 23 L CB 0.356 42.484 42.059 0.116 0.000 1.211 23 L HN 0.544 nan 8.230 nan 0.000 0.427 24 I N 5.331 126.042 120.570 0.234 0.000 2.465 24 I HA 0.515 4.685 4.170 0.000 0.000 0.291 24 I C -0.719 175.491 176.117 0.155 0.000 1.014 24 I CA -0.870 60.548 61.300 0.197 0.000 1.093 24 I CB 1.871 40.002 38.000 0.218 0.000 1.267 24 I HN 0.706 nan 8.210 nan 0.000 0.431 25 M N 7.051 126.725 119.600 0.124 0.000 2.435 25 M HA 0.410 4.890 4.480 0.000 0.000 0.344 25 M C -0.563 175.792 176.300 0.091 0.000 1.329 25 M CA 0.318 55.673 55.300 0.092 0.000 1.320 25 M CB -0.284 32.363 32.600 0.079 0.000 1.309 25 M HN 0.654 nan 8.290 nan 0.000 0.451 26 Q N 1.945 121.796 119.800 0.085 0.000 2.454 26 Q HA 0.064 4.404 4.340 0.000 0.000 0.247 26 Q C 0.757 176.794 176.000 0.062 0.000 1.028 26 Q CA -0.355 55.495 55.803 0.079 0.000 0.910 26 Q CB 0.704 29.493 28.738 0.085 0.000 1.276 26 Q HN 0.550 nan 8.270 nan 0.000 0.489 27 E N 1.467 121.701 120.200 0.057 0.000 2.267 27 E HA -0.180 4.170 4.350 0.000 0.000 0.197 27 E C 0.712 177.336 176.600 0.040 0.000 0.998 27 E CA 1.072 57.502 56.400 0.049 0.000 0.830 27 E CB -0.034 29.690 29.700 0.040 0.000 0.751 27 E HN 0.622 nan 8.360 nan 0.000 0.491 28 D N -1.132 119.289 120.400 0.034 0.000 2.319 28 D HA -0.027 4.613 4.640 0.000 0.000 0.230 28 D C 0.468 176.777 176.300 0.015 0.000 1.094 28 D CA -0.274 53.739 54.000 0.022 0.000 0.856 28 D CB -0.605 40.205 40.800 0.017 0.000 0.915 28 D HN -0.004 nan 8.370 nan 0.000 0.517 29 c N -0.397 118.217 118.600 0.023 0.000 4.400 29 c HA -0.200 4.370 4.570 0.000 0.000 0.275 29 c C 0.373 174.452 174.090 -0.017 0.000 1.391 29 c CA 0.145 56.483 56.329 0.015 0.000 1.816 29 c CB -2.993 39.528 42.510 0.018 0.000 1.404 29 c HN 0.683 nan 8.230 nan 0.000 0.754 30 N N 0.133 118.819 118.700 -0.024 0.000 2.419 30 N HA 0.545 5.285 4.740 0.000 0.000 0.277 30 N C -0.520 174.954 175.510 -0.061 0.000 1.006 30 N CA -0.651 52.354 53.050 -0.075 0.000 0.923 30 N CB 0.612 39.053 38.487 -0.076 0.000 1.140 30 N HN 0.318 nan 8.380 nan 0.000 0.488 31 L N 5.368 126.520 121.223 -0.118 0.000 2.260 31 L HA 0.456 4.796 4.340 0.000 0.000 0.289 31 L C -1.216 175.622 176.870 -0.054 0.000 1.057 31 L CA -0.259 54.555 54.840 -0.044 0.000 0.811 31 L CB 0.902 42.931 42.059 -0.050 0.000 1.184 31 L HN 0.208 nan 8.230 nan 0.000 0.429 32 V N 5.648 125.568 119.914 0.010 0.000 2.789 32 V HA 0.472 4.592 4.120 0.000 0.000 0.311 32 V C -0.797 175.283 176.094 -0.023 0.000 1.073 32 V CA -0.797 61.444 62.300 -0.097 0.000 0.921 32 V CB 1.937 33.547 31.823 -0.354 0.000 1.009 32 V HN 0.640 nan 8.190 nan 0.000 0.426 33 L N 4.501 125.719 121.223 -0.007 0.000 2.280 33 L HA 0.644 4.984 4.340 0.000 0.000 0.287 33 L C -1.301 175.555 176.870 -0.023 0.000 1.023 33 L CA 0.098 54.989 54.840 0.085 0.000 0.819 33 L CB 0.721 42.877 42.059 0.163 0.000 1.212 33 L HN 0.560 nan 8.230 nan 0.000 0.420 34 Y N 2.542 122.967 120.300 0.209 0.000 2.409 34 Y HA 0.450 5.000 4.550 -0.000 0.000 0.339 34 Y C -0.206 175.828 175.900 0.223 0.000 1.033 34 Y CA -0.680 57.542 58.100 0.204 0.000 1.094 34 Y CB 1.598 40.177 38.460 0.199 0.000 1.210 34 Y HN 0.531 nan 8.280 nan 0.000 0.456 35 D N 2.939 123.556 120.400 0.361 0.000 2.454 35 D HA 0.233 4.873 4.640 0.000 0.000 0.225 35 D C 0.301 176.710 176.300 0.181 0.000 1.081 35 D CA 0.291 54.405 54.000 0.190 0.000 0.864 35 D CB -0.163 40.799 40.800 0.269 0.000 1.040 35 D HN 0.696 nan 8.370 nan 0.000 0.517 36 H N 1.954 121.068 119.070 0.074 0.000 1.457 36 H HA -0.216 4.340 4.556 0.000 0.000 0.090 36 H C 0.471 175.869 175.328 0.118 0.000 0.623 36 H CA 1.252 57.346 56.048 0.076 0.000 1.900 36 H CB -1.471 28.306 29.762 0.025 0.000 2.256 36 H HN 0.445 nan 8.280 nan 0.000 0.961 37 S N 0.856 116.703 115.700 0.245 0.000 2.603 37 S HA 0.167 4.637 4.470 0.000 0.000 0.232 37 S C -0.018 174.719 174.600 0.229 0.000 1.016 37 S CA 0.472 58.732 58.200 0.100 0.000 0.976 37 S CB 0.971 64.188 63.200 0.028 0.000 0.921 37 S HN 0.428 nan 8.310 nan 0.000 0.516 38 T N 2.951 117.691 114.554 0.310 0.000 2.799 38 T HA 0.612 4.962 4.350 0.000 0.000 0.286 38 T C 0.118 175.032 174.700 0.357 0.000 0.973 38 T CA -0.414 61.865 62.100 0.299 0.000 1.035 38 T CB 1.428 70.414 68.868 0.196 0.000 0.932 38 T HN 0.243 nan 8.240 nan 0.000 0.469 39 A N 2.367 125.328 122.820 0.235 0.000 2.440 39 A HA 0.490 4.810 4.320 0.000 0.000 0.251 39 A C 1.250 178.827 177.584 -0.011 0.000 1.089 39 A CA -0.520 51.456 52.037 -0.100 0.000 0.779 39 A CB 0.063 18.930 19.000 -0.223 0.000 1.022 39 A HN 1.022 nan 8.150 nan 0.000 0.492 40 V N -1.630 118.281 119.914 -0.005 0.000 3.497 40 V HA 0.438 4.558 4.120 0.000 0.000 0.272 40 V C -0.024 176.136 176.094 0.111 0.000 1.474 40 V CA -0.064 62.277 62.300 0.069 0.000 1.025 40 V CB -0.771 31.127 31.823 0.125 0.000 0.820 40 V HN 0.860 nan 8.190 nan 0.000 0.437 41 W N -0.080 121.137 121.300 -0.138 0.000 3.217 41 W HA 0.721 5.382 4.660 0.000 0.000 0.323 41 W C -1.047 175.342 176.519 -0.217 0.000 1.216 41 W CA 0.246 57.503 57.345 -0.148 0.000 1.194 41 W CB 1.917 31.305 29.460 -0.119 0.000 1.397 41 W HN 0.016 nan 8.180 nan 0.000 0.537 42 T N 2.177 116.026 114.554 -1.174 0.000 2.889 42 T HA 0.211 4.561 4.350 0.000 0.000 0.315 42 T C 0.030 173.728 174.700 -1.670 0.000 1.291 42 T CA 0.105 61.566 62.100 -1.065 0.000 1.028 42 T CB 1.754 70.265 68.868 -0.594 0.000 1.235 42 T HN 0.444 nan 8.240 nan 0.000 0.491 43 T N 2.271 116.077 114.554 -1.246 0.000 3.067 43 T HA 0.115 4.465 4.350 0.000 0.000 0.257 43 T C 0.892 175.122 174.700 -0.783 0.000 1.105 43 T CA 1.086 62.377 62.100 -1.347 0.000 1.104 43 T CB -0.772 67.458 68.868 -1.063 0.000 0.925 43 T HN 0.832 nan 8.240 nan 0.000 0.498 44 N N 1.070 119.441 118.700 -0.549 0.000 2.727 44 N HA -0.137 4.603 4.740 0.000 0.000 0.251 44 N C 0.160 175.545 175.510 -0.208 0.000 1.040 44 N CA 1.088 53.944 53.050 -0.323 0.000 0.712 44 N CB -1.311 37.004 38.487 -0.286 0.000 0.912 44 N HN 0.551 nan 8.380 nan 0.000 0.545 45 T N -3.458 110.983 114.554 -0.188 0.000 3.296 45 T HA 0.123 4.473 4.350 0.000 0.000 0.285 45 T C 0.056 174.718 174.700 -0.064 0.000 1.014 45 T CA -0.122 61.920 62.100 -0.097 0.000 0.920 45 T CB -0.013 68.810 68.868 -0.074 0.000 1.143 45 T HN 0.297 nan 8.240 nan 0.000 0.522 46 D N 1.921 122.278 120.400 -0.071 0.000 3.032 46 D HA 0.090 4.731 4.640 0.000 0.000 0.241 46 D C 0.291 176.575 176.300 -0.027 0.000 1.196 46 D CA -0.533 53.442 54.000 -0.042 0.000 0.927 46 D CB -0.474 40.300 40.800 -0.043 0.000 1.129 46 D HN 0.499 nan 8.370 nan 0.000 0.458 47 I N 0.477 121.036 120.570 -0.019 0.000 2.752 47 I HA 0.025 4.195 4.170 0.000 0.000 0.287 47 I C -1.829 174.286 176.117 -0.002 0.000 1.188 47 I CA -1.574 59.720 61.300 -0.009 0.000 1.427 47 I CB 0.166 38.166 38.000 -0.000 0.000 1.365 47 I HN -0.130 nan 8.210 nan 0.000 0.585 48 P HA 0.129 nan 4.420 nan 0.000 0.271 48 P C 0.641 177.944 177.300 0.006 0.000 1.220 48 P CA 0.395 63.495 63.100 0.001 0.000 0.768 48 P CB 0.844 32.544 31.700 -0.000 0.000 0.848 49 G N 1.425 110.230 108.800 0.008 0.000 2.195 49 G HA2 -0.221 3.740 3.960 0.000 0.000 0.246 49 G HA3 -0.221 3.740 3.960 0.000 0.000 0.246 49 G C 0.153 175.062 174.900 0.015 0.000 0.984 49 G CA -0.182 44.924 45.100 0.011 0.000 0.633 49 G HN 0.500 nan 8.290 nan 0.000 0.525 50 K N 0.672 121.082 120.400 0.016 0.000 2.172 50 K HA 0.801 5.121 4.320 0.000 0.000 0.276 50 K C 0.160 176.776 176.600 0.026 0.000 1.013 50 K CA -0.124 56.176 56.287 0.023 0.000 0.913 50 K CB 1.406 33.919 32.500 0.022 0.000 1.055 50 K HN 0.324 nan 8.250 nan 0.000 0.461 51 K N -0.020 120.401 120.400 0.034 0.000 2.578 51 K HA 0.467 4.787 4.320 0.000 0.000 0.269 51 K C -0.747 175.884 176.600 0.051 0.000 0.941 51 K CA -0.141 56.169 56.287 0.039 0.000 0.847 51 K CB 1.717 34.236 32.500 0.031 0.000 1.397 51 K HN 0.554 nan 8.250 nan 0.000 0.422 52 G N 1.471 110.310 108.800 0.064 0.000 2.212 52 G HA2 -0.225 3.735 3.960 0.000 0.000 0.255 52 G HA3 -0.225 3.735 3.960 0.000 0.000 0.255 52 G C -0.086 174.883 174.900 0.114 0.000 1.062 52 G CA 0.080 45.231 45.100 0.085 0.000 0.815 52 G HN 0.559 nan 8.290 nan 0.000 0.497 53 c N -0.015 118.650 118.600 0.108 0.000 2.403 53 c HA 0.865 5.435 4.570 0.000 0.000 0.361 53 c C 0.673 174.846 174.090 0.138 0.000 1.274 53 c CA -0.008 56.392 56.329 0.117 0.000 2.433 53 c CB 1.293 43.849 42.510 0.078 0.000 2.323 53 c HN 0.866 nan 8.230 nan 0.000 0.614 54 K N 0.556 121.030 120.400 0.124 0.000 2.498 54 K HA 0.761 5.081 4.320 0.000 0.000 0.254 54 K C -1.458 175.143 176.600 0.002 0.000 0.933 54 K CA -0.374 55.934 56.287 0.035 0.000 0.806 54 K CB 1.622 34.129 32.500 0.011 0.000 1.301 54 K HN 0.653 nan 8.250 nan 0.000 0.432 55 A N 2.170 124.956 122.820 -0.058 0.000 2.271 55 A HA 0.608 4.928 4.320 0.000 0.000 0.317 55 A C -0.426 177.194 177.584 0.060 0.000 1.245 55 A CA -0.634 51.362 52.037 -0.068 0.000 0.857 55 A CB 0.767 19.746 19.000 -0.036 0.000 1.175 55 A HN 0.846 nan 8.150 nan 0.000 0.512 56 V N 1.356 121.332 119.914 0.103 0.000 2.638 56 V HA 0.717 4.837 4.120 0.000 0.000 0.306 56 V C -0.724 175.591 176.094 0.370 0.000 1.052 56 V CA -0.990 61.446 62.300 0.227 0.000 0.885 56 V CB 1.365 33.291 31.823 0.172 0.000 0.999 56 V HN 0.883 nan 8.190 nan 0.000 0.424 57 L N 4.453 125.873 121.223 0.327 0.000 2.313 57 L HA 0.479 4.819 4.340 0.000 0.000 0.282 57 L C 0.310 177.271 176.870 0.152 0.000 1.092 57 L CA 0.693 55.672 54.840 0.231 0.000 0.831 57 L CB 0.629 42.720 42.059 0.054 0.000 1.159 57 L HN 0.890 nan 8.230 nan 0.000 0.442 58 Q N 2.432 122.302 119.800 0.116 0.000 2.214 58 Q HA 0.173 4.514 4.340 0.000 0.000 0.251 58 Q C 0.967 177.016 176.000 0.081 0.000 0.936 58 Q CA -0.196 55.659 55.803 0.087 0.000 0.894 58 Q CB 1.613 30.391 28.738 0.067 0.000 1.252 58 Q HN 0.791 nan 8.270 nan 0.000 0.448 59 S N 1.198 116.965 115.700 0.111 0.000 2.465 59 S HA -0.151 4.319 4.470 0.000 0.000 0.241 59 S C 0.813 175.543 174.600 0.216 0.000 1.000 59 S CA 1.960 60.264 58.200 0.173 0.000 0.964 59 S CB -0.130 63.136 63.200 0.109 0.000 0.763 59 S HN 0.690 nan 8.310 nan 0.000 0.512 60 D N -1.249 119.186 120.400 0.059 0.000 2.340 60 D HA 0.315 4.955 4.640 0.000 0.000 0.217 60 D C 1.310 177.425 176.300 -0.308 0.000 1.081 60 D CA 0.697 54.691 54.000 -0.010 0.000 0.842 60 D CB -0.489 40.299 40.800 -0.020 0.000 0.934 60 D HN 0.395 nan 8.370 nan 0.000 0.511 61 G N 0.254 108.680 108.800 -0.623 0.000 2.217 61 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 61 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 61 G C 0.038 174.678 174.900 -0.434 0.000 0.990 61 G CA -0.043 44.428 45.100 -1.049 0.000 0.627 61 G HN 0.576 nan 8.290 nan 0.000 0.522 62 N N -0.215 118.338 118.700 -0.245 0.000 2.514 62 N HA 0.512 5.252 4.740 0.000 0.000 0.277 62 N C -1.066 174.429 175.510 -0.024 0.000 1.126 62 N CA -0.617 52.340 53.050 -0.156 0.000 0.978 62 N CB 0.271 38.655 38.487 -0.173 0.000 1.106 62 N HN 0.078 nan 8.380 nan 0.000 0.461 63 F N 5.457 125.275 119.950 -0.219 0.000 2.375 63 F HA 0.440 4.967 4.527 0.000 0.000 0.361 63 F C -0.748 174.929 175.800 -0.205 0.000 1.117 63 F CA -0.867 57.056 58.000 -0.128 0.000 1.037 63 F CB 0.590 39.570 39.000 -0.032 0.000 1.192 63 F HN 0.095 nan 8.300 nan 0.000 0.452 64 V N 7.216 126.905 119.914 -0.376 0.000 2.709 64 V HA 0.687 4.807 4.120 0.000 0.000 0.308 64 V C -1.730 174.007 176.094 -0.596 0.000 1.062 64 V CA -0.602 61.341 62.300 -0.595 0.000 0.901 64 V CB 2.078 33.466 31.823 -0.726 0.000 1.003 64 V HN 0.449 nan 8.190 nan 0.000 0.425 65 V N 7.595 127.270 119.914 -0.398 0.000 2.406 65 V HA 0.477 4.598 4.120 0.000 0.000 0.272 65 V C -0.705 175.218 176.094 -0.285 0.000 1.043 65 V CA -0.112 62.051 62.300 -0.228 0.000 0.915 65 V CB 0.919 32.728 31.823 -0.024 0.000 0.988 65 V HN 0.854 nan 8.190 nan 0.000 0.466 66 Y N 2.797 123.091 120.300 -0.010 0.000 2.487 66 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 66 Y C 0.307 176.221 175.900 0.023 0.000 1.076 66 Y CA -1.546 56.557 58.100 0.005 0.000 1.115 66 Y CB 1.354 39.818 38.460 0.006 0.000 1.235 66 Y HN 0.774 nan 8.280 nan 0.000 0.468 67 D N 0.200 120.729 120.400 0.214 0.000 2.388 67 D HA 0.353 4.993 4.640 0.000 0.000 0.254 67 D C 1.015 177.384 176.300 0.115 0.000 1.111 67 D CA -0.271 53.806 54.000 0.128 0.000 0.993 67 D CB 1.101 41.956 40.800 0.091 0.000 1.118 67 D HN 0.610 nan 8.370 nan 0.000 0.502 68 A N 0.610 123.481 122.820 0.086 0.000 1.971 68 A HA -0.282 4.038 4.320 0.000 0.000 0.222 68 A C 1.639 179.251 177.584 0.046 0.000 1.182 68 A CA 1.909 53.986 52.037 0.067 0.000 0.649 68 A CB -0.824 18.206 19.000 0.050 0.000 0.818 68 A HN 0.629 nan 8.150 nan 0.000 0.458 69 E N -1.479 118.747 120.200 0.043 0.000 2.445 69 E HA 0.359 4.710 4.350 0.000 0.000 0.189 69 E C 1.051 177.656 176.600 0.009 0.000 1.069 69 E CA 0.680 57.094 56.400 0.023 0.000 0.871 69 E CB -0.263 29.451 29.700 0.024 0.000 0.991 69 E HN 0.802 nan 8.360 nan 0.000 0.481 70 G N 1.254 110.061 108.800 0.013 0.000 2.147 70 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 70 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 70 G C 0.065 175.002 174.900 0.061 0.000 1.005 70 G CA -0.061 44.998 45.100 -0.069 0.000 0.713 70 G HN 0.193 nan 8.290 nan 0.000 0.515 71 R N 0.201 120.800 120.500 0.165 0.000 2.404 71 R HA 0.489 4.829 4.340 0.000 0.000 0.291 71 R C 0.167 176.635 176.300 0.279 0.000 1.025 71 R CA -0.286 55.926 56.100 0.186 0.000 0.991 71 R CB 0.900 31.259 30.300 0.099 0.000 1.053 71 R HN 0.195 nan 8.270 nan 0.000 0.479 72 S N 3.424 119.234 115.700 0.184 0.000 2.423 72 S HA 0.034 4.504 4.470 0.000 0.000 0.302 72 S C 0.990 175.572 174.600 -0.029 0.000 1.143 72 S CA -0.369 57.818 58.200 -0.022 0.000 1.080 72 S CB 0.463 63.614 63.200 -0.081 0.000 1.081 72 S HN 0.386 nan 8.310 nan 0.000 0.522 73 L N 2.246 123.451 121.223 -0.029 0.000 2.162 73 L HA 0.388 4.728 4.340 0.000 0.000 0.205 73 L C 0.262 177.191 176.870 0.098 0.000 1.086 73 L CA 0.983 55.844 54.840 0.034 0.000 0.778 73 L CB -0.172 41.913 42.059 0.044 0.000 0.928 73 L HN 0.810 nan 8.230 nan 0.000 0.446 74 W N -1.624 119.560 121.300 -0.193 0.000 3.137 74 W HA 0.603 5.263 4.660 -0.000 0.000 0.324 74 W C -1.557 174.794 176.519 -0.280 0.000 1.253 74 W CA -0.711 56.530 57.345 -0.174 0.000 1.183 74 W CB 1.121 30.494 29.460 -0.144 0.000 1.424 74 W HN -0.128 nan 8.180 nan 0.000 0.566 75 A N 1.295 123.160 122.820 -1.591 0.000 2.606 75 A HA 0.530 4.850 4.320 0.000 0.000 0.293 75 A C 0.052 176.499 177.584 -1.895 0.000 1.082 75 A CA 0.002 51.070 52.037 -1.615 0.000 0.685 75 A CB 1.216 19.467 19.000 -1.248 0.000 1.284 75 A HN 1.048 nan 8.150 nan 0.000 0.408 76 S N -0.348 114.678 115.700 -1.124 0.000 2.501 76 S HA 0.124 4.594 4.470 0.000 0.000 0.220 76 S C 0.455 174.983 174.600 -0.121 0.000 0.997 76 S CA 1.147 59.099 58.200 -0.413 0.000 0.919 76 S CB -0.587 62.589 63.200 -0.041 0.000 0.778 76 S HN 1.204 nan 8.310 nan 0.000 0.523 77 H N 1.575 120.448 119.070 -0.328 0.000 2.791 77 H HA -0.123 4.433 4.556 -0.000 0.000 0.302 77 H C 0.351 175.589 175.328 -0.149 0.000 1.198 77 H CA 0.641 56.561 56.048 -0.214 0.000 1.145 77 H CB -2.472 27.180 29.762 -0.184 0.000 1.385 77 H HN 0.645 nan 8.280 nan 0.000 0.409 78 S N -1.544 114.097 115.700 -0.099 0.000 2.481 78 S HA 0.335 4.805 4.470 0.000 0.000 0.243 78 S C 0.496 175.004 174.600 -0.154 0.000 1.152 78 S CA -0.199 57.940 58.200 -0.102 0.000 1.168 78 S CB 0.540 63.674 63.200 -0.110 0.000 0.835 78 S HN 0.375 nan 8.310 nan 0.000 0.474 79 V N 2.384 122.224 119.914 -0.124 0.000 2.521 79 V HA 0.448 4.568 4.120 0.000 0.000 0.286 79 V C 0.263 176.302 176.094 -0.091 0.000 1.034 79 V CA -0.040 62.185 62.300 -0.125 0.000 1.045 79 V CB 0.475 32.248 31.823 -0.084 0.000 0.974 79 V HN 0.599 nan 8.190 nan 0.000 0.480 80 R N 4.730 125.170 120.500 -0.099 0.000 2.549 80 R HA 0.382 4.722 4.340 0.000 0.000 0.399 80 R C 0.479 176.814 176.300 0.058 0.000 0.964 80 R CA 0.432 56.524 56.100 -0.013 0.000 1.173 80 R CB 0.536 30.841 30.300 0.008 0.000 1.535 80 R HN 1.276 nan 8.270 nan 0.000 0.551 81 G N 1.607 110.432 108.800 0.042 0.000 2.655 81 G HA2 -0.237 3.723 3.960 0.000 0.000 0.680 81 G HA3 -0.237 3.723 3.960 0.000 0.000 0.680 81 G C -1.002 173.992 174.900 0.156 0.000 1.302 81 G CA -0.956 44.192 45.100 0.080 0.000 0.872 81 G HN 0.203 nan 8.290 nan 0.000 0.540 82 N N 0.683 119.459 118.700 0.126 0.000 2.514 82 N HA 0.666 5.406 4.740 0.000 0.000 0.277 82 N C 0.808 176.391 175.510 0.123 0.000 1.126 82 N CA 1.293 54.430 53.050 0.146 0.000 0.978 82 N CB 1.518 40.050 38.487 0.074 0.000 1.106 82 N HN 1.394 nan 8.380 nan 0.000 0.461 83 G N 0.976 109.838 108.800 0.104 0.000 2.474 83 G HA2 0.186 4.146 3.960 0.000 0.000 0.234 83 G HA3 0.186 4.146 3.960 0.000 0.000 0.234 83 G C -1.687 173.010 174.900 -0.338 0.000 1.204 83 G CA -0.634 44.360 45.100 -0.176 0.000 0.939 83 G HN 0.473 nan 8.290 nan 0.000 0.491 84 N N 0.162 118.485 118.700 -0.629 0.000 2.354 84 N HA 0.643 5.383 4.740 0.000 0.000 0.287 84 N C -1.732 173.351 175.510 -0.712 0.000 1.016 84 N CA -0.132 52.644 53.050 -0.457 0.000 0.871 84 N CB 2.048 40.382 38.487 -0.255 0.000 1.299 84 N HN 0.416 nan 8.380 nan 0.000 0.482 85 Y N -0.364 119.936 120.300 0.001 0.000 2.605 85 Y HA 0.651 5.201 4.550 0.000 0.000 0.343 85 Y C -0.122 175.780 175.900 0.003 0.000 1.036 85 Y CA -1.066 57.038 58.100 0.008 0.000 1.065 85 Y CB 1.911 40.367 38.460 -0.007 0.000 1.288 85 Y HN 0.143 nan 8.280 nan 0.000 0.481 86 V N 3.121 123.145 119.914 0.184 0.000 2.752 86 V HA 0.530 4.650 4.120 0.000 0.000 0.302 86 V C -1.974 174.155 176.094 0.058 0.000 1.133 86 V CA -0.741 61.618 62.300 0.097 0.000 0.919 86 V CB 1.771 33.647 31.823 0.088 0.000 1.026 86 V HN 0.752 nan 8.190 nan 0.000 0.429 87 L N 7.264 128.455 121.223 -0.053 0.000 2.295 87 L HA 0.920 5.260 4.340 0.000 0.000 0.285 87 L C -0.999 175.814 176.870 -0.093 0.000 1.035 87 L CA -0.366 54.374 54.840 -0.167 0.000 0.806 87 L CB 1.703 43.515 42.059 -0.413 0.000 1.214 87 L HN 0.726 nan 8.230 nan 0.000 0.426 88 V N 6.557 126.432 119.914 -0.065 0.000 2.841 88 V HA 0.426 4.546 4.120 0.000 0.000 0.310 88 V C -1.288 174.770 176.094 -0.060 0.000 1.090 88 V CA -0.741 61.546 62.300 -0.021 0.000 0.930 88 V CB 2.180 34.044 31.823 0.069 0.000 1.014 88 V HN 0.750 nan 8.190 nan 0.000 0.425 89 L N 6.032 127.224 121.223 -0.051 0.000 2.268 89 L HA 0.509 4.849 4.340 0.000 0.000 0.289 89 L C 0.211 177.054 176.870 -0.046 0.000 1.064 89 L CA -0.232 54.566 54.840 -0.070 0.000 0.824 89 L CB 0.976 43.014 42.059 -0.034 0.000 1.202 89 L HN 0.827 nan 8.230 nan 0.000 0.433 90 Q N 2.728 122.483 119.800 -0.075 0.000 2.312 90 Q HA 0.104 4.444 4.340 0.000 0.000 0.236 90 Q C 0.480 176.452 176.000 -0.047 0.000 0.965 90 Q CA -0.437 55.339 55.803 -0.045 0.000 0.894 90 Q CB 1.285 30.001 28.738 -0.036 0.000 1.225 90 Q HN 0.589 nan 8.270 nan 0.000 0.478 91 E N 0.845 121.049 120.200 0.006 0.000 2.409 91 E HA -0.172 4.178 4.350 0.000 0.000 0.198 91 E C 0.385 177.032 176.600 0.079 0.000 1.024 91 E CA 0.871 57.312 56.400 0.068 0.000 0.861 91 E CB 0.141 29.872 29.700 0.053 0.000 0.788 91 E HN 0.543 nan 8.360 nan 0.000 0.521 92 D N -0.998 119.382 120.400 -0.034 0.000 2.328 92 D HA 0.038 4.678 4.640 0.000 0.000 0.221 92 D C 1.273 177.401 176.300 -0.286 0.000 1.072 92 D CA 0.615 54.579 54.000 -0.061 0.000 0.850 92 D CB 0.286 41.056 40.800 -0.049 0.000 0.922 92 D HN 0.152 nan 8.370 nan 0.000 0.516 93 G N -0.006 108.379 108.800 -0.692 0.000 2.199 93 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 93 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 93 G C 0.182 174.674 174.900 -0.679 0.000 0.982 93 G CA 0.017 44.248 45.100 -1.448 0.000 0.632 93 G HN 0.562 nan 8.290 nan 0.000 0.529 94 N N 0.004 118.471 118.700 -0.389 0.000 2.524 94 N HA 0.534 5.274 4.740 0.000 0.000 0.283 94 N C -0.129 175.226 175.510 -0.258 0.000 1.142 94 N CA -0.184 52.702 53.050 -0.275 0.000 0.984 94 N CB 1.528 39.906 38.487 -0.182 0.000 1.155 94 N HN 0.148 nan 8.380 nan 0.000 0.467 95 V N 3.082 122.823 119.914 -0.289 0.000 2.347 95 V HA 0.422 4.542 4.120 0.000 0.000 0.280 95 V C -0.360 175.559 176.094 -0.292 0.000 1.021 95 V CA -0.618 61.508 62.300 -0.290 0.000 0.847 95 V CB 1.282 32.878 31.823 -0.377 0.000 0.990 95 V HN 0.367 nan 8.190 nan 0.000 0.444 96 V N 6.374 126.132 119.914 -0.260 0.000 2.735 96 V HA 0.541 4.661 4.120 0.000 0.000 0.310 96 V C -0.315 175.538 176.094 -0.401 0.000 1.061 96 V CA -0.604 61.474 62.300 -0.370 0.000 0.913 96 V CB 2.356 33.886 31.823 -0.490 0.000 1.005 96 V HN 0.661 nan 8.190 nan 0.000 0.428 97 I N 4.131 124.442 120.570 -0.431 0.000 2.328 97 I HA 0.378 4.548 4.170 0.000 0.000 0.287 97 I C -1.152 174.774 176.117 -0.319 0.000 1.012 97 I CA -0.458 60.669 61.300 -0.289 0.000 1.195 97 I CB 0.902 38.770 38.000 -0.219 0.000 1.350 97 I HN 0.526 nan 8.210 nan 0.000 0.464 98 Y N 4.133 124.443 120.300 0.016 0.000 2.383 98 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 98 Y C 1.094 177.077 175.900 0.139 0.000 0.986 98 Y CA -0.524 57.605 58.100 0.048 0.000 1.175 98 Y CB 1.447 39.916 38.460 0.015 0.000 1.152 98 Y HN 0.577 nan 8.280 nan 0.000 0.511 99 G N 2.464 111.433 108.800 0.282 0.000 2.391 99 G HA2 0.360 4.320 3.960 0.000 0.000 0.305 99 G HA3 0.360 4.320 3.960 0.000 0.000 0.305 99 G C -0.323 174.652 174.900 0.125 0.000 1.072 99 G CA -0.216 45.118 45.100 0.389 0.000 1.016 99 G HN 0.699 nan 8.290 nan 0.000 0.418 100 S N 1.281 116.835 115.700 -0.244 0.000 3.153 100 S HA -0.177 4.293 4.470 0.000 0.000 0.856 100 S C 0.335 174.859 174.600 -0.126 0.000 1.042 100 S CA 0.375 58.373 58.200 -0.337 0.000 1.234 100 S CB -0.304 62.746 63.200 -0.250 0.000 0.879 100 S HN 1.161 nan 8.310 nan 0.000 0.260 101 D N 3.107 123.424 120.400 -0.137 0.000 2.488 101 D HA 0.080 4.720 4.640 0.000 0.000 0.238 101 D C 1.455 177.750 176.300 -0.008 0.000 1.138 101 D CA 0.364 54.330 54.000 -0.056 0.000 0.873 101 D CB 0.210 40.962 40.800 -0.081 0.000 1.183 101 D HN 0.726 nan 8.370 nan 0.000 0.458 102 I N -2.394 118.210 120.570 0.057 0.000 4.288 102 I HA 0.476 4.646 4.170 0.000 0.000 0.331 102 I C -0.355 175.887 176.117 0.209 0.000 1.322 102 I CA -0.634 60.724 61.300 0.098 0.000 1.149 102 I CB 0.254 38.310 38.000 0.094 0.000 1.112 102 I HN 0.399 nan 8.210 nan 0.000 0.403 103 W N 1.599 122.884 121.300 -0.026 0.000 3.499 103 W HA 0.576 5.236 4.660 0.000 0.000 0.288 103 W C -1.768 174.742 176.519 -0.015 0.000 1.258 103 W CA -0.207 57.127 57.345 -0.017 0.000 1.203 103 W CB 1.253 30.703 29.460 -0.017 0.000 1.325 103 W HN 0.138 nan 8.180 nan 0.000 0.564 104 S N 0.685 115.682 115.700 -1.172 0.000 2.565 104 S HA 0.379 4.849 4.470 0.000 0.000 0.269 104 S C 0.102 173.843 174.600 -1.433 0.000 1.153 104 S CA -0.116 57.446 58.200 -1.063 0.000 0.835 104 S CB 1.364 64.312 63.200 -0.420 0.000 1.122 104 S HN 0.931 nan 8.310 nan 0.000 0.462 105 T N -1.097 112.931 114.554 -0.878 0.000 3.055 105 T HA 0.143 4.493 4.350 0.000 0.000 0.265 105 T C 0.846 175.364 174.700 -0.303 0.000 1.111 105 T CA 0.819 62.621 62.100 -0.498 0.000 1.118 105 T CB -0.794 67.967 68.868 -0.178 0.000 0.909 105 T HN 0.962 nan 8.240 nan 0.000 0.501 106 N N 1.487 120.039 118.700 -0.247 0.000 2.783 106 N HA -0.146 4.594 4.740 0.000 0.000 0.247 106 N C 0.298 175.712 175.510 -0.160 0.000 1.089 106 N CA 1.144 54.127 53.050 -0.111 0.000 0.690 106 N CB -1.427 36.978 38.487 -0.137 0.000 0.991 106 N HN 0.833 nan 8.380 nan 0.000 0.552 107 T N -2.568 111.919 114.554 -0.111 0.000 3.176 107 T HA 0.171 4.522 4.350 0.000 0.000 0.263 107 T C 0.814 175.441 174.700 -0.122 0.000 1.021 107 T CA -0.489 61.526 62.100 -0.142 0.000 0.905 107 T CB -0.508 68.313 68.868 -0.077 0.000 1.057 107 T HN 0.308 nan 8.240 nan 0.000 0.558 108 Y N 1.177 121.440 120.300 -0.062 0.000 2.578 108 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 108 Y C 0.417 176.297 175.900 -0.033 0.000 1.231 108 Y CA -1.489 56.584 58.100 -0.045 0.000 1.461 108 Y CB 0.481 38.913 38.460 -0.047 0.000 1.323 108 Y HN 0.097 nan 8.280 nan 0.000 0.590 109 K N 0.000 120.458 120.400 0.097 0.000 2.780 109 K HA 0.000 4.320 4.320 0.000 0.000 0.191 109 K CA 0.000 56.309 56.287 0.036 0.000 0.838 109 K CB 0.000 32.510 32.500 0.016 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543