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 3kt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMRVCWLVRQ DSRHQRIRLP HLEAVVIGRG PETKITDKKC SRQQVQLKAE DATA SEQUENCE CNKGYVKVKQ VGVNPTSIDS VVIGKDQEVK LQPGQVLHMV NELYPYIVEF DATA SEQUENCE EE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 M N 2.383 121.949 119.600 -0.056 0.000 2.245 2 M HA 0.235 4.707 4.480 -0.014 0.000 0.344 2 M C 0.043 176.321 176.300 -0.038 0.000 1.170 2 M CA 0.409 55.659 55.300 -0.084 0.000 1.135 2 M CB 0.729 33.232 32.600 -0.161 0.000 1.574 2 M HN 0.108 nan 8.290 nan 0.000 0.452 3 R N 1.975 122.470 120.500 -0.009 0.000 2.643 3 R HA 0.245 4.576 4.340 -0.014 0.000 0.270 3 R C -0.899 175.443 176.300 0.069 0.000 1.061 3 R CA -0.481 55.660 56.100 0.068 0.000 1.107 3 R CB 0.297 30.679 30.300 0.137 0.000 0.999 3 R HN 0.483 nan 8.270 nan 0.000 0.460 4 V N 2.571 122.518 119.914 0.056 0.000 2.583 4 V HA 0.050 4.162 4.120 -0.014 0.000 0.287 4 V C 0.302 176.300 176.094 -0.159 0.000 1.051 4 V CA -0.621 61.616 62.300 -0.106 0.000 1.010 4 V CB 1.341 33.066 31.823 -0.163 0.000 0.988 4 V HN 0.829 nan 8.190 nan 0.000 0.478 5 C N 6.690 125.798 119.300 -0.319 0.000 2.285 5 C HA 0.622 5.074 4.460 -0.014 0.000 0.335 5 C C -0.637 174.018 174.990 -0.558 0.000 1.267 5 C CA -0.894 57.839 59.018 -0.474 0.000 1.762 5 C CB -0.830 26.704 27.740 -0.342 0.000 2.365 5 C HN 0.874 nan 8.230 nan 0.000 0.527 6 W N 5.915 127.043 121.300 -0.288 0.000 2.475 6 W HA 0.552 5.208 4.660 -0.007 0.000 0.317 6 W C -0.346 176.081 176.519 -0.154 0.000 1.046 6 W CA -0.863 56.386 57.345 -0.160 0.000 1.215 6 W CB 1.210 30.607 29.460 -0.106 0.000 1.335 6 W HN 0.492 nan 8.180 nan 0.000 0.471 7 L N 5.233 126.543 121.223 0.146 0.000 2.260 7 L HA 0.554 4.885 4.340 -0.014 0.000 0.289 7 L C -0.667 176.350 176.870 0.244 0.000 1.057 7 L CA -0.287 54.638 54.840 0.142 0.000 0.811 7 L CB 0.348 42.450 42.059 0.072 0.000 1.184 7 L HN 0.200 nan 8.230 nan 0.000 0.429 8 V N 5.158 125.197 119.914 0.209 0.000 2.417 8 V HA 0.450 4.562 4.120 -0.014 0.000 0.291 8 V C 0.141 176.266 176.094 0.053 0.000 1.024 8 V CA -0.928 61.446 62.300 0.123 0.000 0.861 8 V CB 1.436 33.269 31.823 0.018 0.000 0.985 8 V HN 0.689 nan 8.190 nan 0.000 0.436 9 R N 3.285 123.733 120.500 -0.086 0.000 2.402 9 R HA 0.065 4.396 4.340 -0.014 0.000 0.331 9 R C 1.265 177.380 176.300 -0.309 0.000 1.040 9 R CA 0.609 56.404 56.100 -0.510 0.000 0.980 9 R CB -0.099 29.980 30.300 -0.369 0.000 0.967 9 R HN 0.819 nan 8.270 nan 0.000 0.440 10 Q N 2.404 122.015 119.800 -0.314 0.000 2.096 10 Q HA -0.195 4.136 4.340 -0.014 0.000 0.204 10 Q C 0.269 176.178 176.000 -0.151 0.000 0.982 10 Q CA 2.078 57.773 55.803 -0.180 0.000 0.850 10 Q CB 0.213 28.862 28.738 -0.149 0.000 0.901 10 Q HN 0.838 nan 8.270 nan 0.000 0.422 11 D N -1.391 118.915 120.400 -0.157 0.000 2.328 11 D HA 0.018 4.649 4.640 -0.014 0.000 0.221 11 D C -0.124 176.120 176.300 -0.093 0.000 1.072 11 D CA 0.088 54.027 54.000 -0.102 0.000 0.850 11 D CB 0.631 41.390 40.800 -0.068 0.000 0.922 11 D HN -0.041 nan 8.370 nan 0.000 0.516 12 S N 0.283 115.910 115.700 -0.121 0.000 2.564 12 S HA 0.154 4.615 4.470 -0.014 0.000 0.141 12 S C 0.676 175.201 174.600 -0.125 0.000 1.474 12 S CA -0.853 57.292 58.200 -0.091 0.000 1.236 12 S CB 0.023 63.196 63.200 -0.045 0.000 1.481 12 S HN 0.299 nan 8.310 nan 0.000 0.397 13 R N 1.016 121.390 120.500 -0.211 0.000 2.339 13 R HA 0.077 4.409 4.340 -0.014 0.000 0.199 13 R C 0.656 176.797 176.300 -0.264 0.000 1.018 13 R CA 1.229 57.184 56.100 -0.242 0.000 1.036 13 R CB -0.587 29.560 30.300 -0.254 0.000 0.899 13 R HN 0.579 nan 8.270 nan 0.000 0.473 14 H N 0.073 119.101 119.070 -0.069 0.000 2.535 14 H HA 0.047 4.594 4.556 -0.015 0.000 0.273 14 H C 0.371 175.670 175.328 -0.049 0.000 0.983 14 H CA 0.183 56.188 56.048 -0.073 0.000 1.238 14 H CB 0.318 30.046 29.762 -0.057 0.000 1.412 14 H HN 0.227 nan 8.280 nan 0.000 0.562 15 Q N 2.131 121.969 119.800 0.065 0.000 2.402 15 Q HA 0.143 4.475 4.340 -0.014 0.000 0.238 15 Q C -0.812 175.243 176.000 0.092 0.000 1.126 15 Q CA -0.218 55.631 55.803 0.077 0.000 0.904 15 Q CB 0.185 28.966 28.738 0.072 0.000 1.357 15 Q HN 0.377 nan 8.270 nan 0.000 0.491 16 R N 3.815 124.385 120.500 0.116 0.000 2.621 16 R HA 0.595 4.926 4.340 -0.014 0.000 0.292 16 R C -0.857 175.644 176.300 0.335 0.000 0.969 16 R CA -0.624 55.595 56.100 0.199 0.000 0.887 16 R CB 1.779 32.092 30.300 0.021 0.000 1.180 16 R HN 0.516 nan 8.270 nan 0.000 0.450 17 I N 1.977 122.761 120.570 0.356 0.000 2.436 17 I HA 0.382 4.543 4.170 -0.014 0.000 0.289 17 I C 0.129 176.312 176.117 0.109 0.000 1.010 17 I CA -0.823 60.609 61.300 0.221 0.000 1.098 17 I CB 1.945 40.006 38.000 0.100 0.000 1.266 17 I HN 0.320 nan 8.210 nan 0.000 0.434 18 R N 6.010 126.443 120.500 -0.111 0.000 2.401 18 R HA 0.389 4.720 4.340 -0.014 0.000 0.299 18 R C -1.004 175.133 176.300 -0.271 0.000 1.064 18 R CA -0.150 55.664 56.100 -0.477 0.000 1.000 18 R CB 0.479 30.468 30.300 -0.517 0.000 0.973 18 R HN 0.505 nan 8.270 nan 0.000 0.438 19 L N 6.846 127.897 121.223 -0.287 0.000 2.277 19 L HA 0.360 4.692 4.340 -0.014 0.000 0.284 19 L C -2.121 174.659 176.870 -0.149 0.000 1.028 19 L CA -2.341 52.396 54.840 -0.172 0.000 0.835 19 L CB 1.538 43.516 42.059 -0.134 0.000 1.215 19 L HN 0.319 nan 8.230 nan 0.000 0.425 20 P HA -0.008 nan 4.420 nan 0.000 0.268 20 P C -0.427 176.866 177.300 -0.012 0.000 1.204 20 P CA -0.234 62.828 63.100 -0.064 0.000 0.768 20 P CB 0.296 31.962 31.700 -0.057 0.000 0.842 21 H N 4.433 123.461 119.070 -0.071 0.000 3.216 21 H HA -0.048 4.508 4.556 -0.000 0.000 0.283 21 H C 0.908 176.208 175.328 -0.047 0.000 0.921 21 H CA 0.670 56.686 56.048 -0.052 0.000 1.419 21 H CB -0.670 29.065 29.762 -0.046 0.000 1.460 21 H HN 0.420 nan 8.280 nan 0.000 0.553 22 L N 2.998 123.961 121.223 -0.434 0.000 4.429 22 L HA -0.298 4.034 4.340 -0.014 0.000 0.422 22 L C -0.313 176.457 176.870 -0.166 0.000 1.149 22 L CA 0.977 55.603 54.840 -0.356 0.000 0.972 22 L CB -1.326 40.440 42.059 -0.488 0.000 2.059 22 L HN 0.734 nan 8.230 nan 0.000 0.870 23 E N 0.190 120.323 120.200 -0.112 0.000 2.187 23 E HA 0.654 4.995 4.350 -0.014 0.000 0.268 23 E C 0.237 176.803 176.600 -0.057 0.000 0.896 23 E CA -0.092 56.267 56.400 -0.070 0.000 0.766 23 E CB 1.762 31.430 29.700 -0.053 0.000 1.142 23 E HN 0.256 nan 8.360 nan 0.000 0.408 24 A N 2.702 125.495 122.820 -0.045 0.000 2.454 24 A HA 0.294 4.605 4.320 -0.014 0.000 0.260 24 A C -0.202 177.360 177.584 -0.037 0.000 1.106 24 A CA -0.220 51.795 52.037 -0.036 0.000 0.780 24 A CB 0.273 19.256 19.000 -0.028 0.000 1.044 24 A HN 0.359 nan 8.150 nan 0.000 0.498 25 V N 4.451 124.342 119.914 -0.039 0.000 2.407 25 V HA 0.313 4.425 4.120 -0.014 0.000 0.291 25 V C -0.308 175.760 176.094 -0.043 0.000 1.018 25 V CA -0.488 61.786 62.300 -0.043 0.000 0.842 25 V CB 1.607 33.398 31.823 -0.053 0.000 0.996 25 V HN 0.637 nan 8.190 nan 0.000 0.426 26 V N 7.129 127.020 119.914 -0.039 0.000 2.370 26 V HA 0.600 4.712 4.120 -0.014 0.000 0.279 26 V C -0.075 175.991 176.094 -0.048 0.000 1.029 26 V CA -0.306 61.970 62.300 -0.039 0.000 0.870 26 V CB 1.194 33.000 31.823 -0.029 0.000 0.984 26 V HN 0.822 nan 8.190 nan 0.000 0.451 27 I N 2.019 122.551 120.570 -0.063 0.000 3.042 27 I HA 1.110 5.272 4.170 -0.014 0.000 0.310 27 I C 0.216 176.285 176.117 -0.079 0.000 1.117 27 I CA -0.431 60.822 61.300 -0.078 0.000 1.003 27 I CB 2.452 40.382 38.000 -0.116 0.000 1.228 27 I HN 0.701 nan 8.210 nan 0.000 0.443 28 G N 2.198 110.953 108.800 -0.076 0.000 2.539 28 G HA2 0.237 4.188 3.960 -0.014 0.000 0.138 28 G HA3 0.237 4.188 3.960 -0.014 0.000 0.138 28 G C -1.447 173.415 174.900 -0.063 0.000 1.148 28 G CA -1.014 44.047 45.100 -0.065 0.000 1.057 28 G HN 0.865 nan 8.290 nan 0.000 0.511 29 R N 0.619 121.085 120.500 -0.057 0.000 2.449 29 R HA 0.514 4.846 4.340 -0.014 0.000 0.296 29 R C 0.433 176.707 176.300 -0.044 0.000 1.047 29 R CA 1.300 57.361 56.100 -0.065 0.000 1.018 29 R CB -0.067 30.198 30.300 -0.059 0.000 0.962 29 R HN 1.689 nan 8.270 nan 0.000 0.428 30 G N 3.999 112.775 108.800 -0.041 0.000 2.345 30 G HA2 0.003 3.955 3.960 -0.014 0.000 0.285 30 G HA3 0.003 3.955 3.960 -0.014 0.000 0.285 30 G C -2.583 172.308 174.900 -0.016 0.000 1.297 30 G CA -0.491 44.594 45.100 -0.025 0.000 0.875 30 G HN 0.422 nan 8.290 nan 0.000 0.506 31 P HA 0.090 nan 4.420 nan 0.000 0.222 31 P C 1.131 178.439 177.300 0.014 0.000 1.153 31 P CA 1.139 64.241 63.100 0.003 0.000 0.798 31 P CB 0.406 32.108 31.700 0.003 0.000 0.796 32 E N 0.154 120.362 120.200 0.014 0.000 2.047 32 E HA -0.115 4.227 4.350 -0.014 0.000 0.191 32 E C 2.099 178.733 176.600 0.056 0.000 0.987 32 E CA 2.263 58.681 56.400 0.031 0.000 0.799 32 E CB -0.959 28.752 29.700 0.017 0.000 0.752 32 E HN 0.363 nan 8.360 nan 0.000 0.449 33 T N -2.665 111.917 114.554 0.047 0.000 3.051 33 T HA 0.114 4.455 4.350 -0.014 0.000 0.255 33 T C 0.767 175.507 174.700 0.067 0.000 1.085 33 T CA 0.439 62.600 62.100 0.103 0.000 1.109 33 T CB 0.006 68.918 68.868 0.074 0.000 0.921 33 T HN 0.092 nan 8.240 nan 0.000 0.488 34 K N 0.333 120.744 120.400 0.018 0.000 3.407 34 K HA -0.134 4.178 4.320 -0.014 0.000 0.312 34 K C -0.397 176.172 176.600 -0.052 0.000 1.302 34 K CA 0.530 56.814 56.287 -0.005 0.000 0.931 34 K CB -2.036 30.473 32.500 0.015 0.000 1.257 34 K HN 0.545 nan 8.250 nan 0.000 0.454 35 I N 1.533 122.040 120.570 -0.106 0.000 2.556 35 I HA -0.051 4.111 4.170 -0.014 0.000 0.284 35 I C 1.777 177.791 176.117 -0.170 0.000 1.114 35 I CA 0.744 61.889 61.300 -0.257 0.000 1.418 35 I CB 0.906 38.665 38.000 -0.401 0.000 1.394 35 I HN 0.193 nan 8.210 nan 0.000 0.552 36 T N -0.567 113.895 114.554 -0.153 0.000 3.010 36 T HA 0.060 4.401 4.350 -0.014 0.000 0.257 36 T C 0.538 175.206 174.700 -0.054 0.000 1.020 36 T CA -0.429 61.627 62.100 -0.073 0.000 0.938 36 T CB -0.059 68.790 68.868 -0.032 0.000 1.049 36 T HN 0.479 nan 8.240 nan 0.000 0.522 37 D N 2.335 122.685 120.400 -0.083 0.000 2.451 37 D HA 0.066 4.697 4.640 -0.014 0.000 0.254 37 D C 0.893 177.196 176.300 0.006 0.000 1.204 37 D CA 0.250 54.254 54.000 0.006 0.000 0.896 37 D CB 0.957 41.811 40.800 0.091 0.000 1.136 37 D HN 0.299 nan 8.370 nan 0.000 0.499 38 K N 2.761 123.175 120.400 0.023 0.000 2.362 38 K HA -0.074 4.237 4.320 -0.014 0.000 0.200 38 K C 1.457 178.074 176.600 0.028 0.000 1.046 38 K CA 0.500 56.797 56.287 0.017 0.000 0.952 38 K CB 0.389 32.898 32.500 0.016 0.000 0.753 38 K HN 0.247 nan 8.250 nan 0.000 0.466 39 K N 0.144 120.574 120.400 0.050 0.000 2.366 39 K HA -0.030 4.281 4.320 -0.014 0.000 0.198 39 K C 0.839 177.476 176.600 0.062 0.000 1.044 39 K CA 0.237 56.558 56.287 0.057 0.000 0.973 39 K CB -0.490 32.054 32.500 0.075 0.000 0.767 39 K HN 0.082 nan 8.250 nan 0.000 0.475 40 C N 2.548 121.884 119.300 0.059 0.000 2.394 40 C HA 0.330 4.781 4.460 -0.014 0.000 0.362 40 C C 1.067 176.063 174.990 0.011 0.000 1.268 40 C CA -0.687 58.357 59.018 0.042 0.000 1.828 40 C CB -0.345 27.401 27.740 0.009 0.000 2.442 40 C HN 0.415 nan 8.230 nan 0.000 0.549 41 S N 4.048 119.755 115.700 0.012 0.000 2.579 41 S HA 0.191 4.652 4.470 -0.014 0.000 0.275 41 S C 1.444 176.037 174.600 -0.012 0.000 1.345 41 S CA -0.122 58.079 58.200 0.001 0.000 1.031 41 S CB 0.498 63.700 63.200 0.003 0.000 0.892 41 S HN 0.884 nan 8.310 nan 0.000 0.529 42 R N 1.265 121.757 120.500 -0.015 0.000 2.120 42 R HA -0.037 4.294 4.340 -0.014 0.000 0.234 42 R C 0.123 176.409 176.300 -0.023 0.000 1.123 42 R CA 1.079 57.166 56.100 -0.021 0.000 0.975 42 R CB -0.105 30.185 30.300 -0.017 0.000 0.866 42 R HN 0.540 nan 8.270 nan 0.000 0.446 43 Q N -0.097 119.692 119.800 -0.018 0.000 2.571 43 Q HA 0.086 4.418 4.340 -0.014 0.000 0.243 43 Q C -0.044 175.947 176.000 -0.015 0.000 1.055 43 Q CA -0.111 55.681 55.803 -0.019 0.000 0.815 43 Q CB 1.801 30.530 28.738 -0.015 0.000 1.151 43 Q HN -0.028 nan 8.270 nan 0.000 0.519 44 Q N 1.131 120.919 119.800 -0.020 0.000 2.287 44 Q HA 0.150 4.482 4.340 -0.014 0.000 0.201 44 Q C 0.102 176.096 176.000 -0.010 0.000 0.946 44 Q CA 0.700 56.498 55.803 -0.008 0.000 0.868 44 Q CB 0.947 29.683 28.738 -0.003 0.000 0.967 44 Q HN 0.435 nan 8.270 nan 0.000 0.516 45 V N -1.129 118.769 119.914 -0.028 0.000 2.914 45 V HA 0.605 4.717 4.120 -0.014 0.000 0.314 45 V C -1.115 174.959 176.094 -0.032 0.000 1.084 45 V CA -1.050 61.234 62.300 -0.027 0.000 0.963 45 V CB 1.697 33.498 31.823 -0.037 0.000 1.025 45 V HN 0.210 nan 8.190 nan 0.000 0.432 46 Q N 2.714 122.502 119.800 -0.020 0.000 2.322 46 Q HA 0.697 5.028 4.340 -0.014 0.000 0.265 46 Q C -1.849 174.142 176.000 -0.015 0.000 0.985 46 Q CA -0.738 55.053 55.803 -0.020 0.000 0.849 46 Q CB 1.913 30.643 28.738 -0.013 0.000 1.274 46 Q HN 0.903 nan 8.270 nan 0.000 0.449 47 L N 3.690 124.899 121.223 -0.023 0.000 2.341 47 L HA 0.575 4.906 4.340 -0.014 0.000 0.278 47 L C -0.677 176.184 176.870 -0.015 0.000 1.005 47 L CA -0.701 54.130 54.840 -0.015 0.000 0.818 47 L CB 1.870 43.909 42.059 -0.034 0.000 1.259 47 L HN 0.513 nan 8.230 nan 0.000 0.418 48 K N 2.919 123.321 120.400 0.004 0.000 2.572 48 K HA 0.583 4.894 4.320 -0.014 0.000 0.244 48 K C -0.590 176.003 176.600 -0.011 0.000 0.965 48 K CA -0.423 55.855 56.287 -0.015 0.000 0.943 48 K CB 2.159 34.652 32.500 -0.012 0.000 1.154 48 K HN 0.673 nan 8.250 nan 0.000 0.447 49 A N 2.494 125.295 122.820 -0.031 0.000 2.440 49 A HA 0.149 4.460 4.320 -0.014 0.000 0.251 49 A C -0.152 177.395 177.584 -0.062 0.000 1.089 49 A CA -0.009 52.031 52.037 0.004 0.000 0.779 49 A CB 0.355 19.370 19.000 0.025 0.000 1.022 49 A HN 0.584 nan 8.150 nan 0.000 0.492 50 E N 2.020 122.144 120.200 -0.128 0.000 2.121 50 E HA 0.259 4.600 4.350 -0.014 0.000 0.255 50 E C 0.013 176.589 176.600 -0.040 0.000 0.906 50 E CA -0.331 55.928 56.400 -0.235 0.000 0.745 50 E CB 0.919 30.082 29.700 -0.894 0.000 1.155 50 E HN 0.697 nan 8.360 nan 0.000 0.424 51 C N 2.879 122.343 119.300 0.274 0.000 2.468 51 C HA 0.007 4.458 4.460 -0.014 0.000 0.277 51 C C 2.015 176.912 174.990 -0.155 0.000 1.400 51 C CA 0.278 59.363 59.018 0.112 0.000 1.770 51 C CB -0.803 26.987 27.740 0.083 0.000 1.905 51 C HN 0.700 nan 8.230 nan 0.000 0.519 52 N N 0.664 119.266 118.700 -0.163 0.000 2.207 52 N HA -0.058 4.674 4.740 -0.014 0.000 0.182 52 N C 1.694 177.093 175.510 -0.185 0.000 1.020 52 N CA 0.816 53.767 53.050 -0.166 0.000 0.858 52 N CB -0.005 38.415 38.487 -0.110 0.000 0.991 52 N HN 0.510 nan 8.380 nan 0.000 0.427 53 K N -0.200 120.076 120.400 -0.208 0.000 2.379 53 K HA 0.163 4.474 4.320 -0.014 0.000 0.194 53 K C 0.451 176.908 176.600 -0.239 0.000 1.031 53 K CA 0.343 56.536 56.287 -0.156 0.000 1.037 53 K CB 0.692 33.174 32.500 -0.030 0.000 0.824 53 K HN 0.207 nan 8.250 nan 0.000 0.516 54 G N 1.940 110.394 108.800 -0.577 0.000 2.248 54 G HA2 -0.271 3.680 3.960 -0.014 0.000 0.263 54 G HA3 -0.271 3.680 3.960 -0.014 0.000 0.263 54 G C -0.415 174.287 174.900 -0.329 0.000 1.082 54 G CA 0.644 45.145 45.100 -0.999 0.000 0.863 54 G HN 0.450 nan 8.290 nan 0.000 0.495 55 Y N -3.233 117.039 120.300 -0.047 0.000 2.677 55 Y HA 0.802 5.340 4.550 -0.019 0.000 0.334 55 Y C -0.609 175.462 175.900 0.285 0.000 1.154 55 Y CA -1.886 56.327 58.100 0.188 0.000 1.070 55 Y CB 1.357 39.862 38.460 0.076 0.000 1.294 55 Y HN 0.400 nan 8.280 nan 0.000 0.475 56 V N 2.092 122.282 119.914 0.458 0.000 2.483 56 V HA 0.333 4.444 4.120 -0.014 0.000 0.297 56 V C -0.620 175.657 176.094 0.306 0.000 1.027 56 V CA -1.307 61.163 62.300 0.283 0.000 0.855 56 V CB 1.607 33.525 31.823 0.158 0.000 0.995 56 V HN 0.693 nan 8.190 nan 0.000 0.424 57 K N 3.228 123.793 120.400 0.275 0.000 2.383 57 K HA 0.434 4.745 4.320 -0.014 0.000 0.286 57 K C -0.787 175.870 176.600 0.095 0.000 1.051 57 K CA -0.133 56.265 56.287 0.184 0.000 0.974 57 K CB 1.258 33.856 32.500 0.165 0.000 0.968 57 K HN 0.464 nan 8.250 nan 0.000 0.475 58 V N 4.548 124.504 119.914 0.070 0.000 2.357 58 V HA 0.227 4.338 4.120 -0.014 0.000 0.284 58 V C -0.157 175.954 176.094 0.028 0.000 1.018 58 V CA -0.795 61.530 62.300 0.041 0.000 0.841 58 V CB 1.257 33.104 31.823 0.040 0.000 0.991 58 V HN 0.621 nan 8.190 nan 0.000 0.437 59 K N 3.954 124.365 120.400 0.018 0.000 2.265 59 K HA 0.396 4.708 4.320 -0.014 0.000 0.267 59 K C -0.150 176.455 176.600 0.009 0.000 0.994 59 K CA -0.534 55.760 56.287 0.013 0.000 0.860 59 K CB 1.326 33.831 32.500 0.009 0.000 1.099 59 K HN 0.771 nan 8.250 nan 0.000 0.448 60 Q N 3.778 123.585 119.800 0.012 0.000 2.286 60 Q HA 0.073 4.405 4.340 -0.014 0.000 0.267 60 Q C -0.085 175.920 176.000 0.008 0.000 1.028 60 Q CA -0.237 55.574 55.803 0.013 0.000 0.901 60 Q CB 1.031 29.780 28.738 0.020 0.000 1.183 60 Q HN 0.594 nan 8.270 nan 0.000 0.392 61 V N 3.481 123.398 119.914 0.004 0.000 2.795 61 V HA 0.163 4.274 4.120 -0.014 0.000 0.243 61 V C 1.074 177.171 176.094 0.004 0.000 1.069 61 V CA 0.877 63.178 62.300 0.002 0.000 1.089 61 V CB 0.087 31.908 31.823 -0.004 0.000 0.756 61 V HN 0.852 nan 8.190 nan 0.000 0.471 62 G N -0.485 108.320 108.800 0.007 0.000 2.606 62 G HA2 0.288 4.240 3.960 -0.014 0.000 0.252 62 G HA3 0.288 4.240 3.960 -0.014 0.000 0.252 62 G C 0.946 175.855 174.900 0.015 0.000 1.206 62 G CA 0.424 45.531 45.100 0.011 0.000 0.861 62 G HN 0.005 nan 8.290 nan 0.000 0.561 63 V N 0.776 120.699 119.914 0.015 0.000 2.407 63 V HA -0.007 4.104 4.120 -0.014 0.000 0.245 63 V C 1.008 177.114 176.094 0.020 0.000 1.041 63 V CA 0.895 63.204 62.300 0.015 0.000 1.040 63 V CB -0.584 31.247 31.823 0.013 0.000 0.671 63 V HN 0.595 nan 8.190 nan 0.000 0.455 64 N N 2.005 120.720 118.700 0.026 0.000 2.508 64 N HA 0.233 4.964 4.740 -0.014 0.000 0.264 64 N C -2.646 172.887 175.510 0.038 0.000 1.216 64 N CA -1.324 51.745 53.050 0.032 0.000 0.943 64 N CB 0.322 38.833 38.487 0.040 0.000 1.113 64 N HN 0.319 nan 8.380 nan 0.000 0.447 65 P HA 0.081 nan 4.420 nan 0.000 0.276 65 P C -0.519 176.815 177.300 0.056 0.000 1.253 65 P CA 0.039 63.162 63.100 0.037 0.000 0.766 65 P CB 0.330 32.045 31.700 0.026 0.000 0.845 66 T N 2.599 117.188 114.554 0.059 0.000 2.837 66 T HA 0.467 4.808 4.350 -0.014 0.000 0.285 66 T C 0.304 175.051 174.700 0.078 0.000 0.984 66 T CA -0.166 61.982 62.100 0.079 0.000 1.049 66 T CB 0.556 69.462 68.868 0.064 0.000 0.947 66 T HN 0.481 nan 8.240 nan 0.000 0.472 67 S N 2.072 117.839 115.700 0.112 0.000 2.599 67 S HA 0.779 5.241 4.470 -0.014 0.000 0.287 67 S C -0.984 173.694 174.600 0.129 0.000 1.105 67 S CA -0.983 57.282 58.200 0.108 0.000 0.899 67 S CB 1.170 64.431 63.200 0.102 0.000 1.100 67 S HN 0.569 nan 8.310 nan 0.000 0.482 68 I N 1.562 122.192 120.570 0.100 0.000 2.410 68 I HA 0.333 4.494 4.170 -0.014 0.000 0.286 68 I C -0.836 175.338 176.117 0.094 0.000 1.009 68 I CA -0.436 60.917 61.300 0.088 0.000 1.111 68 I CB 1.352 39.388 38.000 0.060 0.000 1.262 68 I HN 0.703 nan 8.210 nan 0.000 0.443 69 D N 5.055 125.524 120.400 0.115 0.000 2.686 69 D HA -0.243 4.388 4.640 -0.014 0.000 0.235 69 D C 1.065 177.427 176.300 0.104 0.000 1.160 69 D CA 1.509 55.578 54.000 0.115 0.000 0.645 69 D CB -0.763 40.077 40.800 0.067 0.000 1.039 69 D HN 1.018 nan 8.370 nan 0.000 0.423 70 S N -4.416 111.366 115.700 0.136 0.000 2.691 70 S HA -0.294 4.167 4.470 -0.014 0.000 0.262 70 S C 0.245 174.870 174.600 0.041 0.000 1.284 70 S CA 1.004 59.238 58.200 0.057 0.000 1.372 70 S CB -1.473 61.736 63.200 0.015 0.000 1.693 70 S HN 0.479 nan 8.310 nan 0.000 0.647 71 V N 3.188 123.133 119.914 0.051 0.000 2.408 71 V HA 0.496 4.608 4.120 -0.014 0.000 0.267 71 V C 0.963 177.080 176.094 0.039 0.000 1.047 71 V CA -0.263 62.059 62.300 0.035 0.000 0.937 71 V CB 1.169 33.010 31.823 0.030 0.000 0.999 71 V HN 0.448 nan 8.190 nan 0.000 0.472 72 V N 7.019 126.950 119.914 0.029 0.000 2.655 72 V HA 0.082 4.194 4.120 -0.014 0.000 0.300 72 V C 1.296 177.406 176.094 0.027 0.000 1.044 72 V CA 0.436 62.754 62.300 0.030 0.000 1.095 72 V CB 0.926 32.761 31.823 0.021 0.000 0.952 72 V HN 0.732 nan 8.190 nan 0.000 0.485 73 I N 2.814 123.403 120.570 0.031 0.000 2.206 73 I HA 0.272 4.433 4.170 -0.014 0.000 0.239 73 I C 1.210 177.339 176.117 0.019 0.000 1.078 73 I CA 1.280 62.596 61.300 0.025 0.000 1.367 73 I CB -0.385 37.632 38.000 0.029 0.000 1.078 73 I HN 0.914 nan 8.210 nan 0.000 0.413 74 G N 1.965 110.777 108.800 0.020 0.000 2.788 74 G HA2 -0.199 3.752 3.960 -0.014 0.000 0.686 74 G HA3 -0.199 3.752 3.960 -0.014 0.000 0.686 74 G C -0.410 174.499 174.900 0.014 0.000 1.147 74 G CA -0.734 44.375 45.100 0.016 0.000 0.755 74 G HN 0.270 nan 8.290 nan 0.000 0.634 75 K N 1.326 121.734 120.400 0.013 0.000 2.484 75 K HA 0.302 4.613 4.320 -0.014 0.000 0.280 75 K C 0.782 177.387 176.600 0.008 0.000 1.013 75 K CA 0.856 57.150 56.287 0.011 0.000 1.029 75 K CB 0.115 32.621 32.500 0.010 0.000 0.902 75 K HN 0.616 nan 8.250 nan 0.000 0.481 76 D N 1.122 121.526 120.400 0.007 0.000 2.978 76 D HA -0.178 4.453 4.640 -0.014 0.000 0.205 76 D C -0.459 175.844 176.300 0.006 0.000 1.093 76 D CA 1.184 55.187 54.000 0.005 0.000 1.006 76 D CB -0.486 40.316 40.800 0.004 0.000 1.116 76 D HN 0.564 nan 8.370 nan 0.000 0.419 77 Q N 0.399 120.204 119.800 0.007 0.000 2.260 77 Q HA 0.526 4.857 4.340 -0.014 0.000 0.242 77 Q C 0.179 176.185 176.000 0.009 0.000 0.932 77 Q CA 0.168 55.975 55.803 0.007 0.000 0.891 77 Q CB 1.411 30.154 28.738 0.008 0.000 1.222 77 Q HN 0.348 nan 8.270 nan 0.000 0.453 78 E N 0.474 120.679 120.200 0.007 0.000 2.234 78 E HA 0.546 4.887 4.350 -0.014 0.000 0.266 78 E C -1.570 175.033 176.600 0.005 0.000 0.877 78 E CA -0.527 55.879 56.400 0.010 0.000 0.758 78 E CB 1.601 31.308 29.700 0.012 0.000 1.170 78 E HN 0.272 nan 8.360 nan 0.000 0.415 79 V N 3.708 123.629 119.914 0.011 0.000 2.876 79 V HA 0.357 4.468 4.120 -0.014 0.000 0.312 79 V C -0.672 175.427 176.094 0.008 0.000 1.085 79 V CA -1.069 61.231 62.300 0.000 0.000 0.945 79 V CB 2.145 33.973 31.823 0.009 0.000 1.017 79 V HN 0.627 nan 8.190 nan 0.000 0.428 80 K N 2.945 123.325 120.400 -0.034 0.000 2.312 80 K HA 0.456 4.767 4.320 -0.014 0.000 0.287 80 K C -0.776 175.847 176.600 0.039 0.000 1.062 80 K CA -0.492 55.777 56.287 -0.030 0.000 0.934 80 K CB 1.199 33.527 32.500 -0.286 0.000 1.027 80 K HN 0.423 nan 8.250 nan 0.000 0.478 81 L N 3.756 125.052 121.223 0.122 0.000 2.290 81 L HA 0.143 4.475 4.340 -0.014 0.000 0.284 81 L C -0.625 176.359 176.870 0.191 0.000 1.078 81 L CA 0.470 55.388 54.840 0.129 0.000 0.815 81 L CB 0.800 42.932 42.059 0.121 0.000 1.162 81 L HN 0.569 nan 8.230 nan 0.000 0.435 82 Q N 5.116 125.006 119.800 0.150 0.000 2.416 82 Q HA 0.562 4.894 4.340 -0.014 0.000 0.279 82 Q C -2.382 173.717 176.000 0.165 0.000 1.101 82 Q CA -2.097 53.809 55.803 0.172 0.000 0.830 82 Q CB 1.120 29.920 28.738 0.104 0.000 1.402 82 Q HN 0.463 nan 8.270 nan 0.000 0.445 83 P HA -0.052 nan 4.420 nan 0.000 0.264 83 P C 0.469 177.827 177.300 0.097 0.000 1.183 83 P CA 1.393 64.586 63.100 0.154 0.000 0.763 83 P CB 0.303 32.089 31.700 0.143 0.000 0.807 84 G N 1.595 110.442 108.800 0.078 0.000 2.241 84 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.244 84 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.244 84 G C 0.148 175.074 174.900 0.043 0.000 0.998 84 G CA -0.279 44.852 45.100 0.052 0.000 0.621 84 G HN 0.578 nan 8.290 nan 0.000 0.519 85 Q N -0.096 119.735 119.800 0.053 0.000 2.260 85 Q HA 0.593 4.924 4.340 -0.014 0.000 0.242 85 Q C -0.317 175.697 176.000 0.023 0.000 0.932 85 Q CA -0.428 55.401 55.803 0.042 0.000 0.891 85 Q CB 2.336 31.106 28.738 0.054 0.000 1.222 85 Q HN 0.192 nan 8.270 nan 0.000 0.453 86 V N 2.917 122.829 119.914 -0.003 0.000 2.384 86 V HA 0.249 4.361 4.120 -0.014 0.000 0.287 86 V C -0.707 175.330 176.094 -0.094 0.000 1.020 86 V CA -0.746 61.508 62.300 -0.077 0.000 0.850 86 V CB 1.397 33.128 31.823 -0.154 0.000 0.987 86 V HN 0.544 nan 8.190 nan 0.000 0.436 87 L N 5.387 126.574 121.223 -0.060 0.000 2.265 87 L HA 0.525 4.857 4.340 -0.014 0.000 0.288 87 L C -0.316 176.528 176.870 -0.044 0.000 1.058 87 L CA 0.312 55.153 54.840 0.003 0.000 0.809 87 L CB 0.489 42.591 42.059 0.071 0.000 1.179 87 L HN 0.644 nan 8.230 nan 0.000 0.429 88 H N 4.577 123.720 119.070 0.122 0.000 2.552 88 H HA 0.213 4.760 4.556 -0.014 0.000 0.311 88 H C 0.742 176.163 175.328 0.156 0.000 1.071 88 H CA -0.430 55.699 56.048 0.134 0.000 1.307 88 H CB 1.580 31.376 29.762 0.056 0.000 1.416 88 H HN 0.728 nan 8.280 nan 0.000 0.464 89 M N 2.831 122.643 119.600 0.352 0.000 2.108 89 M HA -0.030 4.441 4.480 -0.014 0.000 0.261 89 M C -0.240 176.199 176.300 0.230 0.000 1.066 89 M CA 1.406 56.863 55.300 0.262 0.000 1.107 89 M CB 0.447 33.233 32.600 0.310 0.000 1.356 89 M HN 0.396 nan 8.290 nan 0.000 0.406 90 V N 0.364 120.452 119.914 0.289 0.000 3.000 90 V HA 0.264 4.375 4.120 -0.014 0.000 0.300 90 V C -1.115 175.045 176.094 0.111 0.000 1.251 90 V CA -0.933 61.481 62.300 0.191 0.000 0.972 90 V CB 1.886 33.827 31.823 0.197 0.000 1.065 90 V HN 0.530 nan 8.190 nan 0.000 0.431 91 N N 4.060 122.789 118.700 0.048 0.000 2.716 91 N HA -0.182 4.549 4.740 -0.014 0.000 0.250 91 N C 0.480 175.920 175.510 -0.116 0.000 1.033 91 N CA 1.520 54.557 53.050 -0.021 0.000 0.727 91 N CB -0.793 37.690 38.487 -0.006 0.000 0.950 91 N HN 1.007 nan 8.380 nan 0.000 0.541 92 E N -2.203 117.905 120.200 -0.154 0.000 2.722 92 E HA -0.248 4.093 4.350 -0.014 0.000 0.265 92 E C -0.331 175.933 176.600 -0.560 0.000 1.081 92 E CA 0.914 57.036 56.400 -0.463 0.000 0.781 92 E CB -0.959 28.493 29.700 -0.414 0.000 1.372 92 E HN 0.541 nan 8.360 nan 0.000 0.423 93 L N -0.572 120.481 121.223 -0.283 0.000 2.301 93 L HA 0.497 4.828 4.340 -0.014 0.000 0.264 93 L C -0.236 176.514 176.870 -0.200 0.000 1.016 93 L CA -1.309 53.256 54.840 -0.459 0.000 0.821 93 L CB 0.795 42.226 42.059 -1.047 0.000 1.346 93 L HN 0.079 nan 8.230 nan 0.000 0.429 94 Y N -0.471 119.957 120.300 0.214 0.000 2.947 94 Y HA -0.123 4.419 4.550 -0.015 0.000 0.124 94 Y C -2.420 173.575 175.900 0.158 0.000 1.908 94 Y CA -1.096 57.106 58.100 0.170 0.000 0.975 94 Y CB -2.239 36.359 38.460 0.230 0.000 1.591 94 Y HN 0.308 nan 8.280 nan 0.000 0.340 95 P HA 0.358 nan 4.420 nan 0.000 0.286 95 P C -0.689 176.430 177.300 -0.302 0.000 1.269 95 P CA 0.048 63.035 63.100 -0.188 0.000 0.787 95 P CB 0.899 32.470 31.700 -0.216 0.000 0.920 96 Y N 2.564 122.806 120.300 -0.097 0.000 2.499 96 Y HA 0.552 5.096 4.550 -0.011 0.000 0.347 96 Y C 0.790 176.657 175.900 -0.055 0.000 0.987 96 Y CA -0.927 57.147 58.100 -0.043 0.000 1.044 96 Y CB 2.144 40.600 38.460 -0.007 0.000 1.245 96 Y HN 0.292 nan 8.280 nan 0.000 0.461 97 I N 0.327 120.957 120.570 0.101 0.000 3.002 97 I HA 0.902 5.063 4.170 -0.014 0.000 0.310 97 I C -1.051 175.109 176.117 0.071 0.000 1.087 97 I CA -1.499 59.838 61.300 0.062 0.000 1.017 97 I CB 2.100 40.111 38.000 0.018 0.000 1.226 97 I HN 0.323 nan 8.210 nan 0.000 0.443 98 V N 0.193 120.135 119.914 0.046 0.000 2.581 98 V HA 0.684 4.795 4.120 -0.014 0.000 0.303 98 V C -0.567 175.489 176.094 -0.063 0.000 1.041 98 V CA -0.361 61.916 62.300 -0.038 0.000 0.907 98 V CB 1.353 33.130 31.823 -0.077 0.000 0.994 98 V HN 0.923 nan 8.190 nan 0.000 0.442 99 E N 2.771 122.872 120.200 -0.165 0.000 2.293 99 E HA 0.631 4.973 4.350 -0.014 0.000 0.270 99 E C -1.907 174.549 176.600 -0.240 0.000 0.879 99 E CA -0.484 55.879 56.400 -0.061 0.000 0.756 99 E CB 2.822 32.548 29.700 0.044 0.000 1.208 99 E HN 0.696 nan 8.360 nan 0.000 0.428 100 F N 1.461 121.493 119.950 0.137 0.000 2.449 100 F HA 0.366 4.881 4.527 -0.019 0.000 0.342 100 F C 0.253 176.133 175.800 0.132 0.000 1.127 100 F CA -0.542 57.530 58.000 0.120 0.000 0.975 100 F CB 1.680 40.716 39.000 0.059 0.000 1.146 100 F HN 0.316 nan 8.300 nan 0.000 0.444 101 E N 2.423 122.808 120.200 0.308 0.000 2.317 101 E HA 0.319 4.660 4.350 -0.014 0.000 0.270 101 E C -0.768 175.953 176.600 0.202 0.000 0.885 101 E CA -0.678 55.870 56.400 0.247 0.000 0.760 101 E CB 1.830 31.703 29.700 0.289 0.000 1.227 101 E HN 0.635 nan 8.360 nan 0.000 0.434 102 E N 0.000 120.286 120.200 0.143 0.000 2.725 102 E HA 0.000 4.341 4.350 -0.014 0.000 0.291 102 E CA 0.000 56.462 56.400 0.104 0.000 0.976 102 E CB 0.000 29.743 29.700 0.072 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440