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 2dud_1_B DATA FIRST_RESID 12 DATA SEQUENCE RSLNRVHLLG RVGQDPVLRX XXXXNPVTIF SLATNEMXXX XXXXXXXXXX DATA SEQUENCE XXQKTTWHRI SVFRPGLRDV AYQYVKKGSR IYLEGKIDYG EYMDKNNVRR DATA SEQUENCE QATTIIADNI IF 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.307 176.300 0.012 0.000 0.893 12 R CA 0.000 56.106 56.100 0.010 0.000 0.921 12 R CB 0.000 30.307 30.300 0.011 0.000 0.687 13 S N -0.062 115.646 115.700 0.012 0.000 2.704 13 S HA 0.772 5.242 4.470 0.000 0.000 0.296 13 S C -1.280 173.329 174.600 0.015 0.000 1.138 13 S CA -0.730 57.479 58.200 0.014 0.000 0.875 13 S CB 1.593 64.801 63.200 0.013 0.000 1.151 13 S HN 0.350 nan 8.310 nan 0.000 0.500 14 L N 2.368 123.601 121.223 0.016 0.000 2.422 14 L HA 0.589 4.929 4.340 0.000 0.000 0.264 14 L C -1.368 175.507 176.870 0.008 0.000 0.984 14 L CA -0.488 54.360 54.840 0.014 0.000 0.819 14 L CB 2.057 44.127 42.059 0.019 0.000 1.330 14 L HN 0.630 nan 8.230 nan 0.000 0.410 15 N N 2.875 121.573 118.700 -0.004 0.000 2.725 15 N HA 0.287 5.027 4.740 0.000 0.000 0.248 15 N C -1.222 174.259 175.510 -0.048 0.000 1.402 15 N CA -0.431 52.607 53.050 -0.019 0.000 0.766 15 N CB 0.747 39.222 38.487 -0.019 0.000 1.223 15 N HN 0.497 nan 8.380 nan 0.000 0.515 16 R N 0.469 120.927 120.500 -0.070 0.000 2.711 16 R HA 0.719 5.059 4.340 0.000 0.000 0.284 16 R C -1.176 174.968 176.300 -0.260 0.000 0.968 16 R CA -0.600 55.412 56.100 -0.147 0.000 0.924 16 R CB 1.591 31.807 30.300 -0.139 0.000 1.162 16 R HN 0.044 nan 8.270 nan 0.000 0.465 17 V N 3.119 122.809 119.914 -0.374 0.000 2.876 17 V HA 0.501 4.621 4.120 0.000 0.000 0.312 17 V C -0.992 174.703 176.094 -0.665 0.000 1.085 17 V CA -0.865 61.195 62.300 -0.400 0.000 0.945 17 V CB 2.096 33.801 31.823 -0.197 0.000 1.017 17 V HN 0.845 nan 8.190 nan 0.000 0.428 18 H N 3.482 122.509 119.070 -0.072 0.000 2.637 18 H HA 0.819 5.375 4.556 0.000 0.000 0.363 18 H C -1.383 173.819 175.328 -0.210 0.000 1.131 18 H CA -0.690 55.257 56.048 -0.169 0.000 1.183 18 H CB 1.955 31.707 29.762 -0.016 0.000 1.637 18 H HN 0.356 nan 8.280 nan 0.000 0.531 19 L N 2.649 123.721 121.223 -0.252 0.000 2.455 19 L HA 0.461 4.801 4.340 0.000 0.000 0.264 19 L C -1.417 175.326 176.870 -0.212 0.000 0.968 19 L CA -0.404 54.293 54.840 -0.237 0.000 0.827 19 L CB 2.209 44.077 42.059 -0.318 0.000 1.317 19 L HN 0.581 nan 8.230 nan 0.000 0.407 20 L N 2.163 123.350 121.223 -0.060 0.000 2.439 20 L HA 0.946 5.286 4.340 0.000 0.000 0.270 20 L C -0.419 176.459 176.870 0.014 0.000 0.972 20 L CA 0.211 55.082 54.840 0.052 0.000 0.836 20 L CB 1.701 43.901 42.059 0.236 0.000 1.255 20 L HN 0.698 nan 8.230 nan 0.000 0.404 21 G N 3.754 112.556 108.800 0.004 0.000 2.561 21 G HA2 0.429 4.389 3.960 0.000 0.000 0.310 21 G HA3 0.429 4.389 3.960 0.000 0.000 0.310 21 G C -1.772 173.128 174.900 -0.001 0.000 1.292 21 G CA -0.977 44.113 45.100 -0.016 0.000 0.811 21 G HN 0.424 nan 8.290 nan 0.000 0.482 22 R N 0.001 120.498 120.500 -0.004 0.000 2.312 22 R HA 0.492 4.832 4.340 0.000 0.000 0.311 22 R C -0.496 175.862 176.300 0.097 0.000 1.004 22 R CA -0.584 55.533 56.100 0.029 0.000 0.902 22 R CB 2.165 32.484 30.300 0.031 0.000 1.073 22 R HN 0.245 nan 8.270 nan 0.000 0.457 23 V N 3.303 123.280 119.914 0.106 0.000 2.529 23 V HA -0.037 4.083 4.120 0.000 0.000 0.292 23 V C 1.785 178.018 176.094 0.233 0.000 1.028 23 V CA 0.739 63.156 62.300 0.194 0.000 1.074 23 V CB 1.060 32.911 31.823 0.046 0.000 0.958 23 V HN 1.082 nan 8.190 nan 0.000 0.481 24 G N 4.182 113.199 108.800 0.362 0.000 2.491 24 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 24 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 24 G C 0.569 175.560 174.900 0.151 0.000 1.180 24 G CA 0.818 46.117 45.100 0.331 0.000 0.774 24 G HN 0.609 nan 8.290 nan 0.000 0.562 25 Q N -1.111 118.760 119.800 0.118 0.000 2.511 25 Q HA 0.374 4.714 4.340 0.000 0.000 0.289 25 Q C -1.701 174.326 176.000 0.044 0.000 1.021 25 Q CA -0.801 55.036 55.803 0.058 0.000 0.785 25 Q CB 1.896 30.651 28.738 0.028 0.000 1.472 25 Q HN 0.109 nan 8.270 nan 0.000 0.411 26 D N 1.968 122.376 120.400 0.012 0.000 2.449 26 D HA 0.135 4.775 4.640 0.000 0.000 0.236 26 D C -2.174 174.152 176.300 0.044 0.000 1.149 26 D CA -0.637 53.355 54.000 -0.012 0.000 0.878 26 D CB 0.023 40.802 40.800 -0.034 0.000 1.198 26 D HN 0.195 nan 8.370 nan 0.000 0.446 27 P HA 0.152 nan 4.420 nan 0.000 0.272 27 P C -0.616 176.839 177.300 0.258 0.000 1.230 27 P CA -0.342 62.862 63.100 0.174 0.000 0.788 27 P CB 0.725 32.526 31.700 0.169 0.000 0.949 28 V N 2.623 122.664 119.914 0.211 0.000 2.769 28 V HA 0.275 4.395 4.120 0.000 0.000 0.312 28 V C -0.420 175.646 176.094 -0.046 0.000 1.061 28 V CA -0.792 61.590 62.300 0.136 0.000 0.931 28 V CB 2.080 33.940 31.823 0.061 0.000 1.010 28 V HN 0.331 nan 8.190 nan 0.000 0.433 29 L N 5.111 126.187 121.223 -0.245 0.000 2.255 29 L HA 0.548 4.888 4.340 0.000 0.000 0.289 29 L C 0.336 177.093 176.870 -0.188 0.000 1.046 29 L CA 0.455 55.086 54.840 -0.348 0.000 0.816 29 L CB 0.757 42.480 42.059 -0.560 0.000 1.197 29 L HN 0.654 nan 8.230 nan 0.000 0.427 37 P HA 0.569 nan 4.420 nan 0.000 0.282 37 P C -0.678 176.619 177.300 -0.005 0.000 1.286 37 P CA -0.668 62.434 63.100 0.004 0.000 0.777 37 P CB 0.917 32.590 31.700 -0.045 0.000 1.184 38 V N -1.486 118.356 119.914 -0.121 0.000 2.871 38 V HA 0.236 4.356 4.120 0.000 0.000 0.283 38 V C -1.187 174.765 176.094 -0.237 0.000 1.422 38 V CA -0.304 61.827 62.300 -0.282 0.000 0.943 38 V CB 1.960 33.486 31.823 -0.495 0.000 1.125 38 V HN 0.680 nan 8.190 nan 0.000 0.440 39 T N 7.884 122.318 114.554 -0.201 0.000 2.799 39 T HA 0.646 4.996 4.350 0.000 0.000 0.286 39 T C -0.572 174.101 174.700 -0.044 0.000 0.973 39 T CA -0.249 61.808 62.100 -0.072 0.000 1.035 39 T CB 0.899 69.797 68.868 0.050 0.000 0.932 39 T HN 0.417 nan 8.240 nan 0.000 0.469 40 I N 5.392 125.973 120.570 0.019 0.000 2.466 40 I HA 0.586 4.756 4.170 0.000 0.000 0.289 40 I C -0.718 175.504 176.117 0.174 0.000 1.026 40 I CA -0.991 60.298 61.300 -0.017 0.000 1.078 40 I CB 1.295 39.256 38.000 -0.066 0.000 1.249 40 I HN 0.696 nan 8.210 nan 0.000 0.429 41 F N 3.554 123.493 119.950 -0.018 0.000 2.779 41 F HA 0.788 5.315 4.527 -0.000 0.000 0.316 41 F C -0.799 175.025 175.800 0.039 0.000 1.164 41 F CA -0.897 57.111 58.000 0.013 0.000 0.924 41 F CB 1.234 40.250 39.000 0.026 0.000 1.348 41 F HN 0.349 nan 8.300 nan 0.000 0.467 42 S N 1.028 116.907 115.700 0.298 0.000 2.671 42 S HA 0.908 5.378 4.470 0.000 0.000 0.299 42 S C -1.677 173.148 174.600 0.375 0.000 1.116 42 S CA -0.782 57.518 58.200 0.166 0.000 0.912 42 S CB 2.102 65.419 63.200 0.196 0.000 1.130 42 S HN 1.212 nan 8.310 nan 0.000 0.501 43 L N 0.646 122.091 121.223 0.370 0.000 2.493 43 L HA 0.815 5.155 4.340 0.000 0.000 0.265 43 L C -0.783 176.235 176.870 0.245 0.000 0.954 43 L CA -0.415 54.605 54.840 0.300 0.000 0.844 43 L CB 1.738 43.887 42.059 0.149 0.000 1.302 43 L HN 1.103 nan 8.230 nan 0.000 0.405 44 A N 2.683 125.482 122.820 -0.035 0.000 2.301 44 A HA 0.820 5.140 4.320 0.000 0.000 0.312 44 A C -0.413 177.016 177.584 -0.258 0.000 1.182 44 A CA -0.330 51.406 52.037 -0.502 0.000 0.826 44 A CB 1.059 19.557 19.000 -0.837 0.000 1.134 44 A HN 0.652 nan 8.150 nan 0.000 0.501 45 T N 2.588 116.999 114.554 -0.238 0.000 2.937 45 T HA 0.426 4.776 4.350 0.000 0.000 0.297 45 T C -0.685 173.940 174.700 -0.124 0.000 0.991 45 T CA -0.418 61.599 62.100 -0.137 0.000 0.990 45 T CB 0.417 69.231 68.868 -0.089 0.000 0.991 45 T HN 0.770 nan 8.240 nan 0.000 0.440 46 N N 2.306 120.948 118.700 -0.095 0.000 2.466 46 N HA 0.587 5.327 4.740 0.000 0.000 0.294 46 N C -0.526 174.963 175.510 -0.034 0.000 1.129 46 N CA -0.780 52.228 53.050 -0.071 0.000 0.931 46 N CB 1.491 39.938 38.487 -0.067 0.000 1.193 46 N HN 0.526 nan 8.380 nan 0.000 0.500 47 E N 0.755 120.940 120.200 -0.025 0.000 2.336 47 E HA 0.563 4.913 4.350 0.000 0.000 0.267 47 E C -0.717 175.879 176.600 -0.007 0.000 0.906 47 E CA -0.722 55.673 56.400 -0.009 0.000 0.781 47 E CB 1.898 31.597 29.700 -0.001 0.000 1.261 47 E HN 0.413 nan 8.360 nan 0.000 0.436 65 K N 1.609 122.004 120.400 -0.008 0.000 2.367 65 K HA 0.421 4.741 4.320 0.000 0.000 0.263 65 K C -1.041 175.536 176.600 -0.038 0.000 1.000 65 K CA -0.079 56.203 56.287 -0.008 0.000 0.891 65 K CB 1.509 34.008 32.500 -0.002 0.000 1.117 65 K HN 0.525 nan 8.250 nan 0.000 0.443 66 T N 1.492 116.015 114.554 -0.051 0.000 2.794 66 T HA 0.420 4.770 4.350 0.000 0.000 0.280 66 T C -0.548 174.043 174.700 -0.182 0.000 0.987 66 T CA -0.454 61.551 62.100 -0.158 0.000 0.993 66 T CB 1.016 69.736 68.868 -0.248 0.000 0.939 66 T HN 0.428 nan 8.240 nan 0.000 0.449 67 T N 5.224 119.667 114.554 -0.185 0.000 2.771 67 T HA 0.445 4.795 4.350 0.000 0.000 0.281 67 T C -1.012 173.617 174.700 -0.118 0.000 0.982 67 T CA -0.358 61.697 62.100 -0.074 0.000 0.978 67 T CB 0.273 69.175 68.868 0.057 0.000 0.930 67 T HN 0.671 nan 8.240 nan 0.000 0.447 68 W N 2.401 123.683 121.300 -0.031 0.000 2.478 68 W HA 0.457 5.117 4.660 0.000 0.000 0.318 68 W C 0.220 176.650 176.519 -0.148 0.000 1.062 68 W CA -0.652 56.692 57.345 -0.002 0.000 1.210 68 W CB 0.837 30.292 29.460 -0.008 0.000 1.325 68 W HN 0.677 nan 8.180 nan 0.000 0.496 69 H N 1.292 120.499 119.070 0.228 0.000 2.529 69 H HA 0.481 5.037 4.556 -0.000 0.000 0.348 69 H C -0.254 175.095 175.328 0.036 0.000 1.152 69 H CA -0.949 55.147 56.048 0.081 0.000 1.202 69 H CB 1.201 30.958 29.762 -0.008 0.000 1.562 69 H HN 0.159 nan 8.280 nan 0.000 0.515 70 R N 2.847 123.359 120.500 0.019 0.000 2.207 70 R HA 0.341 4.681 4.340 0.000 0.000 0.334 70 R C -0.658 175.552 176.300 -0.150 0.000 1.013 70 R CA -0.680 55.378 56.100 -0.070 0.000 0.858 70 R CB 0.907 31.166 30.300 -0.069 0.000 1.094 70 R HN 0.405 nan 8.270 nan 0.000 0.457 71 I N 1.971 122.339 120.570 -0.336 0.000 2.392 71 I HA 0.272 4.442 4.170 0.000 0.000 0.295 71 I C 0.190 176.022 176.117 -0.475 0.000 0.985 71 I CA -0.392 60.597 61.300 -0.517 0.000 1.221 71 I CB 1.652 38.968 38.000 -1.142 0.000 1.366 71 I HN 0.544 nan 8.210 nan 0.000 0.467 72 S N 4.821 120.328 115.700 -0.322 0.000 2.538 72 S HA 0.725 5.195 4.470 0.000 0.000 0.288 72 S C -0.546 173.887 174.600 -0.278 0.000 1.108 72 S CA -0.661 57.339 58.200 -0.333 0.000 0.971 72 S CB 2.608 65.583 63.200 -0.376 0.000 1.041 72 S HN 0.292 nan 8.310 nan 0.000 0.483 73 V N 3.031 122.764 119.914 -0.301 0.000 2.531 73 V HA 0.477 4.597 4.120 0.000 0.000 0.301 73 V C -0.691 175.252 176.094 -0.251 0.000 1.034 73 V CA -0.470 61.741 62.300 -0.147 0.000 0.865 73 V CB 1.201 33.032 31.823 0.014 0.000 0.995 73 V HN 1.004 nan 8.190 nan 0.000 0.424 74 F N 0.948 120.905 119.950 0.012 0.000 2.602 74 F HA 0.335 4.862 4.527 -0.000 0.000 0.284 74 F C 1.603 177.410 175.800 0.011 0.000 1.111 74 F CA -0.307 57.695 58.000 0.004 0.000 1.405 74 F CB 0.331 39.328 39.000 -0.005 0.000 1.121 74 F HN 0.324 nan 8.300 nan 0.000 0.603 75 R N 1.869 122.487 120.500 0.197 0.000 2.538 75 R HA -0.089 4.251 4.340 0.000 0.000 0.273 75 R C -1.874 174.480 176.300 0.091 0.000 0.967 75 R CA -0.395 55.778 56.100 0.122 0.000 1.101 75 R CB 0.080 30.440 30.300 0.099 0.000 0.908 75 R HN -0.021 nan 8.270 nan 0.000 0.411 76 P HA -0.005 nan 4.420 nan 0.000 0.227 76 P C 0.827 178.160 177.300 0.055 0.000 1.161 76 P CA 0.932 64.068 63.100 0.060 0.000 0.788 76 P CB 0.358 32.089 31.700 0.051 0.000 0.822 77 G N -0.397 108.439 108.800 0.059 0.000 2.471 77 G HA2 -0.102 3.858 3.960 0.000 0.000 0.211 77 G HA3 -0.102 3.858 3.960 0.000 0.000 0.211 77 G C 1.388 176.332 174.900 0.073 0.000 1.194 77 G CA -0.003 45.134 45.100 0.061 0.000 0.816 77 G HN 0.162 nan 8.290 nan 0.000 0.545 78 L N 0.445 121.714 121.223 0.076 0.000 2.131 78 L HA -0.012 4.328 4.340 0.000 0.000 0.210 78 L C 2.934 179.859 176.870 0.093 0.000 1.092 78 L CA 1.080 55.972 54.840 0.087 0.000 0.759 78 L CB -0.257 41.853 42.059 0.085 0.000 0.903 78 L HN 0.251 nan 8.230 nan 0.000 0.435 79 R N 0.138 120.685 120.500 0.078 0.000 2.113 79 R HA -0.229 4.111 4.340 0.000 0.000 0.244 79 R C 1.699 178.050 176.300 0.085 0.000 1.142 79 R CA 2.397 58.536 56.100 0.065 0.000 0.953 79 R CB -0.171 30.153 30.300 0.039 0.000 0.860 79 R HN 0.541 nan 8.270 nan 0.000 0.438 80 D N -0.601 119.851 120.400 0.088 0.000 2.216 80 D HA -0.072 4.568 4.640 0.000 0.000 0.208 80 D C 2.062 178.437 176.300 0.124 0.000 0.960 80 D CA 0.732 54.800 54.000 0.113 0.000 0.861 80 D CB -0.237 40.613 40.800 0.084 0.000 0.985 80 D HN 0.102 nan 8.370 nan 0.000 0.493 81 V N 2.357 122.351 119.914 0.133 0.000 2.231 81 V HA -0.309 3.811 4.120 0.000 0.000 0.250 81 V C 2.678 178.879 176.094 0.179 0.000 1.058 81 V CA 2.351 64.771 62.300 0.200 0.000 1.022 81 V CB -0.888 31.042 31.823 0.178 0.000 0.640 81 V HN 0.236 nan 8.190 nan 0.000 0.445 82 A N -1.981 120.919 122.820 0.132 0.000 2.121 82 A HA -0.183 4.137 4.320 0.000 0.000 0.218 82 A C 2.057 179.674 177.584 0.055 0.000 1.154 82 A CA 1.519 53.600 52.037 0.073 0.000 0.679 82 A CB -0.600 18.451 19.000 0.084 0.000 0.795 82 A HN 0.667 nan 8.150 nan 0.000 0.458 83 Y N 0.203 120.483 120.300 -0.034 0.000 2.153 83 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 83 Y C 2.465 178.300 175.900 -0.109 0.000 1.127 83 Y CA 2.103 60.165 58.100 -0.064 0.000 1.131 83 Y CB -0.766 37.667 38.460 -0.045 0.000 0.995 83 Y HN 0.394 nan 8.280 nan 0.000 0.505 84 Q N -0.894 118.775 119.800 -0.218 0.000 2.045 84 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 84 Q C 1.783 177.519 176.000 -0.441 0.000 0.991 84 Q CA 2.816 58.352 55.803 -0.444 0.000 0.851 84 Q CB -0.475 27.944 28.738 -0.533 0.000 0.911 84 Q HN 0.690 nan 8.270 nan 0.000 0.418 85 Y N -1.951 118.269 120.300 -0.134 0.000 2.559 85 Y HA 0.239 4.789 4.550 0.000 0.000 0.279 85 Y C 0.333 176.137 175.900 -0.159 0.000 1.117 85 Y CA -0.476 57.550 58.100 -0.122 0.000 1.263 85 Y CB 0.751 39.161 38.460 -0.083 0.000 1.230 85 Y HN -0.198 nan 8.280 nan 0.000 0.528 86 V N 3.706 123.597 119.914 -0.039 0.000 2.557 86 V HA -0.053 4.067 4.120 0.000 0.000 0.301 86 V C 0.012 175.986 176.094 -0.200 0.000 1.026 86 V CA 0.298 62.477 62.300 -0.202 0.000 1.137 86 V CB -0.117 31.437 31.823 -0.448 0.000 0.917 86 V HN 0.130 nan 8.190 nan 0.000 0.484 87 K N 3.062 123.368 120.400 -0.158 0.000 2.444 87 K HA 0.438 4.758 4.320 0.000 0.000 0.252 87 K C -0.417 176.136 176.600 -0.079 0.000 0.993 87 K CA -1.529 54.691 56.287 -0.112 0.000 0.847 87 K CB 1.279 33.735 32.500 -0.073 0.000 1.340 87 K HN 0.378 nan 8.250 nan 0.000 0.446 88 K N 0.871 121.247 120.400 -0.040 0.000 2.511 88 K HA -0.075 4.245 4.320 0.000 0.000 0.277 88 K C 0.903 177.511 176.600 0.012 0.000 1.025 88 K CA 1.734 58.023 56.287 0.004 0.000 1.112 88 K CB -0.786 31.718 32.500 0.007 0.000 0.859 88 K HN 0.797 nan 8.250 nan 0.000 0.485 89 G N 2.717 111.542 108.800 0.041 0.000 2.228 89 G HA2 -0.350 3.610 3.960 0.000 0.000 0.270 89 G HA3 -0.350 3.610 3.960 0.000 0.000 0.270 89 G C 0.186 175.102 174.900 0.026 0.000 0.976 89 G CA 1.062 46.191 45.100 0.047 0.000 0.636 89 G HN 1.124 nan 8.290 nan 0.000 0.542 90 S N -0.604 115.091 115.700 -0.007 0.000 2.563 90 S HA 0.383 4.853 4.470 0.000 0.000 0.284 90 S C 0.320 174.886 174.600 -0.057 0.000 1.331 90 S CA 0.508 58.685 58.200 -0.039 0.000 1.047 90 S CB 1.383 64.534 63.200 -0.082 0.000 0.859 90 S HN 0.765 nan 8.310 nan 0.000 0.514 91 R N 2.468 122.914 120.500 -0.090 0.000 2.288 91 R HA 0.614 4.954 4.340 0.000 0.000 0.326 91 R C -0.456 175.552 176.300 -0.486 0.000 0.959 91 R CA -0.563 55.471 56.100 -0.109 0.000 0.834 91 R CB 0.243 30.605 30.300 0.103 0.000 1.157 91 R HN 0.806 nan 8.270 nan 0.000 0.470 92 I N 1.606 121.944 120.570 -0.386 0.000 3.343 92 I HA 0.428 4.598 4.170 0.000 0.000 0.315 92 I C -1.312 174.694 176.117 -0.185 0.000 1.153 92 I CA -1.362 59.589 61.300 -0.582 0.000 0.952 92 I CB 1.597 39.397 38.000 -0.334 0.000 1.287 92 I HN 0.525 nan 8.210 nan 0.000 0.472 93 Y N 4.442 124.620 120.300 -0.203 0.000 2.364 93 Y HA 0.658 5.208 4.550 0.000 0.000 0.340 93 Y C -1.258 174.654 175.900 0.021 0.000 0.975 93 Y CA -0.857 57.253 58.100 0.018 0.000 1.089 93 Y CB 1.355 39.896 38.460 0.136 0.000 1.192 93 Y HN 0.440 nan 8.280 nan 0.000 0.454 94 L N 2.745 123.706 121.223 -0.436 0.000 2.354 94 L HA 0.714 5.054 4.340 0.000 0.000 0.264 94 L C -1.266 175.298 176.870 -0.510 0.000 1.008 94 L CA -1.350 53.293 54.840 -0.328 0.000 0.819 94 L CB 1.627 43.639 42.059 -0.078 0.000 1.339 94 L HN 0.739 nan 8.230 nan 0.000 0.420 95 E N 0.120 120.203 120.200 -0.196 0.000 2.221 95 E HA 0.844 5.194 4.350 0.000 0.000 0.268 95 E C -0.179 176.387 176.600 -0.056 0.000 0.933 95 E CA -0.525 55.830 56.400 -0.074 0.000 0.809 95 E CB 2.352 32.123 29.700 0.119 0.000 1.190 95 E HN 1.053 nan 8.360 nan 0.000 0.406 96 G N 0.986 109.731 108.800 -0.091 0.000 2.450 96 G HA2 0.368 4.328 3.960 0.000 0.000 0.273 96 G HA3 0.368 4.328 3.960 0.000 0.000 0.273 96 G C -1.660 173.189 174.900 -0.086 0.000 1.221 96 G CA -0.807 44.258 45.100 -0.058 0.000 0.900 96 G HN 0.457 nan 8.290 nan 0.000 0.483 97 K N -0.905 119.453 120.400 -0.070 0.000 2.477 97 K HA 0.762 5.082 4.320 0.000 0.000 0.255 97 K C -1.127 175.409 176.600 -0.107 0.000 0.952 97 K CA -0.915 55.323 56.287 -0.082 0.000 0.826 97 K CB 2.998 35.465 32.500 -0.056 0.000 1.331 97 K HN 0.655 nan 8.250 nan 0.000 0.437 98 I N 1.098 121.578 120.570 -0.150 0.000 2.396 98 I HA 0.246 4.416 4.170 0.000 0.000 0.292 98 I C -1.314 174.598 176.117 -0.342 0.000 0.999 98 I CA -0.020 61.127 61.300 -0.255 0.000 1.310 98 I CB 1.202 39.014 38.000 -0.313 0.000 1.404 98 I HN 0.862 nan 8.210 nan 0.000 0.496 99 D N 5.127 125.317 120.400 -0.350 0.000 2.629 99 D HA 0.334 4.974 4.640 0.000 0.000 0.250 99 D C -1.700 174.424 176.300 -0.294 0.000 1.126 99 D CA -0.306 53.534 54.000 -0.267 0.000 0.852 99 D CB 1.023 41.773 40.800 -0.083 0.000 1.335 99 D HN 0.383 nan 8.370 nan 0.000 0.518 100 Y N 2.184 122.495 120.300 0.019 0.000 2.504 100 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 100 Y C 1.137 177.056 175.900 0.032 0.000 0.974 100 Y CA -0.976 57.137 58.100 0.022 0.000 1.232 100 Y CB 1.705 40.172 38.460 0.011 0.000 1.108 100 Y HN 0.429 nan 8.280 nan 0.000 0.509 101 G N 2.706 111.607 108.800 0.169 0.000 2.403 101 G HA2 0.436 4.396 3.960 0.000 0.000 0.259 101 G HA3 0.436 4.396 3.960 0.000 0.000 0.259 101 G C -0.733 174.269 174.900 0.170 0.000 1.244 101 G CA -0.568 44.620 45.100 0.146 0.000 0.849 101 G HN 0.700 nan 8.290 nan 0.000 0.532 102 E N 1.240 121.524 120.200 0.140 0.000 2.316 102 E HA 0.333 4.683 4.350 0.000 0.000 0.254 102 E C -0.817 175.849 176.600 0.110 0.000 0.902 102 E CA -0.753 55.715 56.400 0.113 0.000 0.801 102 E CB 1.213 30.940 29.700 0.046 0.000 1.270 102 E HN 0.689 nan 8.360 nan 0.000 0.414 103 Y N 0.990 121.300 120.300 0.016 0.000 2.612 103 Y HA 0.806 5.356 4.550 -0.000 0.000 0.334 103 Y C -0.512 175.391 175.900 0.005 0.000 1.227 103 Y CA -1.664 56.442 58.100 0.010 0.000 1.356 103 Y CB 0.875 39.341 38.460 0.009 0.000 1.534 103 Y HN 0.365 nan 8.280 nan 0.000 0.576 104 M N 1.611 121.284 119.600 0.121 0.000 2.464 104 M HA 0.232 4.712 4.480 0.000 0.000 0.308 104 M C -0.841 175.534 176.300 0.126 0.000 1.127 104 M CA -0.467 54.832 55.300 -0.002 0.000 0.913 104 M CB 1.755 34.375 32.600 0.034 0.000 1.689 104 M HN 0.842 nan 8.290 nan 0.000 0.445 105 D N 1.057 121.473 120.400 0.027 0.000 2.449 105 D HA 0.192 4.832 4.640 0.000 0.000 0.210 105 D C -0.281 176.044 176.300 0.043 0.000 1.094 105 D CA 0.238 54.289 54.000 0.084 0.000 0.846 105 D CB 0.389 41.228 40.800 0.064 0.000 1.003 105 D HN 0.542 nan 8.370 nan 0.000 0.504 106 K N -0.295 120.119 120.400 0.024 0.000 2.252 106 K HA 0.057 4.377 4.320 0.000 0.000 0.094 106 K C -0.240 176.357 176.600 -0.006 0.000 1.456 106 K CA 0.360 56.652 56.287 0.008 0.000 0.461 106 K CB -1.578 30.924 32.500 0.004 0.000 2.785 106 K HN 0.054 nan 8.250 nan 0.000 0.568 107 N N -0.005 118.690 118.700 -0.009 0.000 2.997 107 N HA -0.211 4.529 4.740 0.000 0.000 0.214 107 N C -0.694 174.797 175.510 -0.032 0.000 0.904 107 N CA 1.210 54.251 53.050 -0.014 0.000 1.021 107 N CB -0.491 37.990 38.487 -0.009 0.000 1.040 107 N HN 0.598 nan 8.380 nan 0.000 0.573 108 N N -0.895 117.776 118.700 -0.048 0.000 2.457 108 N HA 0.574 5.314 4.740 0.000 0.000 0.290 108 N C -1.048 174.381 175.510 -0.134 0.000 1.232 108 N CA -0.541 52.465 53.050 -0.073 0.000 0.852 108 N CB 2.000 40.451 38.487 -0.061 0.000 1.313 108 N HN -0.094 nan 8.380 nan 0.000 0.522 109 V N 0.586 120.413 119.914 -0.145 0.000 2.326 109 V HA 0.505 4.625 4.120 0.000 0.000 0.281 109 V C -0.338 175.621 176.094 -0.224 0.000 1.015 109 V CA -0.431 61.765 62.300 -0.173 0.000 0.823 109 V CB 0.425 32.184 31.823 -0.106 0.000 1.009 109 V HN 0.775 nan 8.190 nan 0.000 0.436 110 R N 3.819 124.077 120.500 -0.402 0.000 2.912 110 R HA 0.709 5.049 4.340 0.000 0.000 0.262 110 R C -0.674 175.366 176.300 -0.434 0.000 1.057 110 R CA -0.936 54.887 56.100 -0.463 0.000 0.981 110 R CB 1.842 31.705 30.300 -0.727 0.000 1.201 110 R HN 0.635 nan 8.270 nan 0.000 0.484 111 R N 1.861 122.283 120.500 -0.130 0.000 2.409 111 R HA 0.275 4.615 4.340 0.000 0.000 0.313 111 R C -1.452 174.991 176.300 0.238 0.000 0.953 111 R CA -0.414 55.730 56.100 0.073 0.000 0.849 111 R CB 1.611 31.932 30.300 0.036 0.000 1.171 111 R HN 0.568 nan 8.270 nan 0.000 0.458 112 Q N 2.952 122.919 119.800 0.279 0.000 2.325 112 Q HA 0.568 4.908 4.340 0.000 0.000 0.270 112 Q C -1.581 174.503 176.000 0.141 0.000 1.020 112 Q CA -0.664 55.265 55.803 0.210 0.000 0.785 112 Q CB 2.218 31.069 28.738 0.188 0.000 1.259 112 Q HN 0.758 nan 8.270 nan 0.000 0.452 113 A N 2.803 125.677 122.820 0.090 0.000 2.318 113 A HA 0.686 5.006 4.320 0.000 0.000 0.317 113 A C -0.675 176.903 177.584 -0.011 0.000 1.159 113 A CA -0.380 51.700 52.037 0.073 0.000 0.799 113 A CB 1.915 21.005 19.000 0.151 0.000 1.194 113 A HN 0.582 nan 8.150 nan 0.000 0.479 114 T N 0.563 115.082 114.554 -0.059 0.000 2.924 114 T HA 0.664 5.014 4.350 0.000 0.000 0.291 114 T C -0.545 174.099 174.700 -0.092 0.000 1.045 114 T CA -0.169 61.895 62.100 -0.060 0.000 1.015 114 T CB 1.345 70.200 68.868 -0.021 0.000 1.103 114 T HN 0.512 nan 8.240 nan 0.000 0.496 115 T N 3.608 118.114 114.554 -0.080 0.000 2.788 115 T HA 0.507 4.857 4.350 0.000 0.000 0.296 115 T C -0.206 174.450 174.700 -0.073 0.000 1.009 115 T CA -0.354 61.699 62.100 -0.078 0.000 0.949 115 T CB 0.010 68.851 68.868 -0.046 0.000 0.946 115 T HN 0.439 nan 8.240 nan 0.000 0.453 116 I N 4.633 125.182 120.570 -0.035 0.000 2.297 116 I HA 0.286 4.456 4.170 0.000 0.000 0.291 116 I C -0.237 175.887 176.117 0.011 0.000 1.033 116 I CA -0.734 60.583 61.300 0.028 0.000 1.253 116 I CB 0.808 38.872 38.000 0.107 0.000 1.396 116 I HN 0.409 nan 8.210 nan 0.000 0.476 117 I N 5.492 126.064 120.570 0.003 0.000 2.441 117 I HA 0.153 4.323 4.170 0.000 0.000 0.287 117 I C 1.033 177.180 176.117 0.050 0.000 1.049 117 I CA 0.628 61.936 61.300 0.013 0.000 1.381 117 I CB 1.753 39.765 38.000 0.020 0.000 1.409 117 I HN 0.665 nan 8.210 nan 0.000 0.523 118 A N 4.149 126.997 122.820 0.046 0.000 2.167 118 A HA 0.252 4.572 4.320 0.000 0.000 0.208 118 A C 0.153 177.779 177.584 0.071 0.000 1.198 118 A CA 0.362 52.434 52.037 0.060 0.000 0.863 118 A CB 0.006 19.037 19.000 0.050 0.000 0.904 118 A HN 0.639 nan 8.150 nan 0.000 0.484 119 D N -0.935 119.510 120.400 0.076 0.000 2.927 119 D HA 0.314 4.954 4.640 0.000 0.000 0.219 119 D C -1.844 174.517 176.300 0.102 0.000 1.248 119 D CA -0.405 53.653 54.000 0.096 0.000 0.861 119 D CB 1.036 41.908 40.800 0.120 0.000 1.677 119 D HN -0.013 nan 8.370 nan 0.000 0.511 120 N N 3.495 122.258 118.700 0.104 0.000 2.296 120 N HA 0.469 5.209 4.740 0.000 0.000 0.294 120 N C -1.185 174.388 175.510 0.104 0.000 1.033 120 N CA -0.419 52.689 53.050 0.097 0.000 0.839 120 N CB 1.758 40.285 38.487 0.067 0.000 1.395 120 N HN 0.460 nan 8.380 nan 0.000 0.479 121 I N 3.671 124.324 120.570 0.138 0.000 2.382 121 I HA 0.350 4.520 4.170 0.000 0.000 0.285 121 I C -0.000 176.077 176.117 -0.067 0.000 1.007 121 I CA -0.720 60.665 61.300 0.141 0.000 1.142 121 I CB 1.693 39.867 38.000 0.291 0.000 1.289 121 I HN 0.375 nan 8.210 nan 0.000 0.453 122 I N 6.707 127.233 120.570 -0.072 0.000 2.428 122 I HA 0.336 4.506 4.170 0.000 0.000 0.289 122 I C -0.470 175.662 176.117 0.025 0.000 1.019 122 I CA 0.002 61.157 61.300 -0.243 0.000 1.351 122 I CB 0.551 38.473 38.000 -0.129 0.000 1.412 122 I HN 0.232 nan 8.210 nan 0.000 0.513 123 F N 0.000 119.944 119.950 -0.010 0.000 2.286 123 F HA 0.000 4.527 4.527 0.000 0.000 0.279 123 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 123 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 123 F HN 0.000 nan 8.300 nan 0.000 0.574