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 3iz6_1_P DATA FIRST_RESID 40 DATA SEQUENCE GLGFKTPREA IEGTYIDKKC PFTGTVSIRG RIIAGTCHSA KMNRTIIVRR DATA SEQUENCE NYLHFVKKYQ RYEKRHSNIP AHVSPCFRVK EGDHV 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 40 G C 0.000 174.905 174.900 0.009 0.000 0.946 40 G CA 0.000 45.113 45.100 0.022 0.000 0.502 41 L N -0.243 121.015 121.223 0.059 0.000 2.682 41 L HA 0.952 5.292 4.340 -0.000 0.000 0.209 41 L C 0.849 177.748 176.870 0.048 0.000 1.195 41 L CA -0.544 54.338 54.840 0.070 0.000 0.869 41 L CB 0.321 42.453 42.059 0.121 0.000 1.599 41 L HN 1.748 nan 8.230 nan 0.000 0.518 42 G N -0.457 108.392 108.800 0.081 0.000 2.621 42 G HA2 0.144 4.104 3.960 -0.000 0.000 0.355 42 G HA3 0.144 4.104 3.960 -0.000 0.000 0.355 42 G C -1.489 173.524 174.900 0.189 0.000 1.509 42 G CA -0.849 44.318 45.100 0.111 0.000 1.000 42 G HN 0.511 nan 8.290 nan 0.000 0.646 43 F N 2.244 122.209 119.950 0.025 0.000 2.371 43 F HA 0.753 5.280 4.527 -0.000 0.000 0.329 43 F C 0.712 176.544 175.800 0.054 0.000 1.107 43 F CA -0.676 57.344 58.000 0.034 0.000 1.137 43 F CB 1.127 40.144 39.000 0.030 0.000 1.214 43 F HN 0.447 nan 8.300 nan 0.000 0.536 44 K N 1.855 121.783 120.400 -0.786 0.000 2.098 44 K HA 0.434 4.754 4.320 -0.000 0.000 0.258 44 K C -0.684 175.631 176.600 -0.475 0.000 0.973 44 K CA -0.763 55.236 56.287 -0.479 0.000 0.898 44 K CB 1.626 33.987 32.500 -0.233 0.000 1.057 44 K HN 0.634 nan 8.250 nan 0.000 0.447 45 T N 2.265 116.728 114.554 -0.150 0.000 2.876 45 T HA 0.464 4.814 4.350 -0.000 0.000 0.289 45 T C -2.742 171.895 174.700 -0.105 0.000 1.014 45 T CA -2.399 59.648 62.100 -0.089 0.000 0.986 45 T CB 1.339 70.191 68.868 -0.026 0.000 1.021 45 T HN 0.298 nan 8.240 nan 0.000 0.458 46 P HA 0.596 nan 4.420 nan 0.000 0.286 46 P C -0.906 176.306 177.300 -0.146 0.000 1.261 46 P CA -0.614 62.320 63.100 -0.276 0.000 0.821 46 P CB 1.071 32.606 31.700 -0.275 0.000 1.013 47 R N -0.001 120.420 120.500 -0.132 0.000 2.741 47 R HA 0.413 4.753 4.340 -0.000 0.000 0.274 47 R C -0.932 175.363 176.300 -0.008 0.000 1.029 47 R CA -0.804 55.269 56.100 -0.044 0.000 0.880 47 R CB 1.561 31.856 30.300 -0.008 0.000 1.264 47 R HN 0.469 nan 8.270 nan 0.000 0.465 48 E N 0.328 120.542 120.200 0.022 0.000 2.244 48 E HA 0.587 4.937 4.350 -0.000 0.000 0.266 48 E C -1.277 175.376 176.600 0.089 0.000 0.914 48 E CA -0.728 55.703 56.400 0.052 0.000 0.794 48 E CB 2.003 31.711 29.700 0.013 0.000 1.210 48 E HN 0.641 nan 8.360 nan 0.000 0.414 49 A N 4.782 127.685 122.820 0.138 0.000 2.376 49 A HA 0.168 4.488 4.320 -0.000 0.000 0.298 49 A C 0.726 178.361 177.584 0.085 0.000 1.271 49 A CA -0.113 52.014 52.037 0.151 0.000 0.926 49 A CB -0.265 18.871 19.000 0.226 0.000 1.141 49 A HN 0.869 nan 8.150 nan 0.000 0.539 50 I N 1.402 122.015 120.570 0.072 0.000 2.439 50 I HA 0.134 4.304 4.170 -0.000 0.000 0.251 50 I C 1.133 177.277 176.117 0.045 0.000 1.139 50 I CA 1.881 63.212 61.300 0.052 0.000 1.438 50 I CB 0.024 38.056 38.000 0.054 0.000 1.085 50 I HN 0.786 nan 8.210 nan 0.000 0.427 51 E N -1.440 118.789 120.200 0.048 0.000 1.616 51 E HA 0.504 4.854 4.350 -0.000 0.000 0.166 51 E C 0.486 177.094 176.600 0.013 0.000 1.791 51 E CA -0.074 56.343 56.400 0.029 0.000 1.091 51 E CB -0.325 nan 29.700 nan 0.000 1.718 51 E HN 0.286 nan 8.360 nan 0.000 0.657 52 G N -2.603 106.182 108.800 -0.025 0.000 2.480 52 G HA2 0.412 4.372 3.960 -0.000 0.000 0.193 52 G HA3 0.412 4.372 3.960 -0.000 0.000 0.193 52 G C 0.781 175.579 174.900 -0.170 0.000 1.004 52 G CA 0.895 45.917 45.100 -0.130 0.000 0.696 52 G HN 1.888 nan 8.290 nan 0.000 0.478 53 T N -0.630 113.868 114.554 -0.094 0.000 3.378 53 T HA 0.754 5.104 4.350 -0.000 0.000 0.359 53 T C -0.204 174.466 174.700 -0.051 0.000 1.815 53 T CA 0.463 62.511 62.100 -0.087 0.000 1.509 53 T CB -0.530 nan 68.868 nan 0.000 1.049 53 T HN 1.799 nan 8.240 nan 0.000 0.705 54 Y N 0.367 120.640 120.300 -0.044 0.000 2.376 54 Y HA 0.807 5.357 4.550 -0.000 0.000 0.326 54 Y C -0.286 175.603 175.900 -0.019 0.000 0.970 54 Y CA -1.700 56.392 58.100 -0.014 0.000 1.248 54 Y CB -0.054 nan 38.460 nan 0.000 1.117 54 Y HN 1.325 nan 8.280 nan 0.000 0.476 55 I N 0.161 120.716 120.570 -0.025 0.000 2.785 55 I HA 0.785 4.955 4.170 -0.000 0.000 0.293 55 I C 0.200 176.299 176.117 -0.030 0.000 1.446 55 I CA -0.349 60.934 61.300 -0.028 0.000 1.028 55 I CB 1.141 nan 38.000 nan 0.000 1.349 55 I HN 2.487 nan 8.210 nan 0.000 0.438 56 D N 0.907 121.285 120.400 -0.036 0.000 4.600 56 D HA 0.302 4.942 4.640 -0.000 0.000 0.165 56 D C 1.020 177.289 176.300 -0.051 0.000 0.731 56 D CA 2.414 56.392 54.000 -0.037 0.000 1.594 56 D CB -1.549 nan 40.800 nan 0.000 0.978 56 D HN 2.774 nan 8.370 nan 0.000 0.494 57 K N 0.133 120.503 120.400 -0.050 0.000 2.259 57 K HA 0.932 5.252 4.320 -0.000 0.000 0.249 57 K C 0.043 176.597 176.600 -0.078 0.000 0.942 57 K CA 0.933 57.180 56.287 -0.068 0.000 0.816 57 K CB 1.508 nan 32.500 nan 0.000 1.155 57 K HN 1.893 nan 8.250 nan 0.000 0.428 58 K N -0.525 119.795 120.400 -0.133 0.000 2.385 58 K HA 0.799 5.119 4.320 -0.000 0.000 0.248 58 K C 0.389 176.875 176.600 -0.191 0.000 0.955 58 K CA -0.191 55.985 56.287 -0.185 0.000 0.816 58 K CB 0.391 nan 32.500 nan 0.000 1.250 58 K HN 1.781 nan 8.250 nan 0.000 0.434 59 C N 1.777 121.021 119.300 -0.092 0.000 2.700 59 C HA 0.641 5.101 4.460 -0.000 0.000 0.397 59 C C -1.649 173.345 174.990 0.007 0.000 1.301 59 C CA -0.893 58.147 59.018 0.037 0.000 2.219 59 C CB -0.323 nan 27.740 nan 0.000 2.699 59 C HN 0.642 nan 8.230 nan 0.000 0.669 60 P HA 0.367 nan 4.420 nan 0.000 0.257 60 P C -0.620 176.814 177.300 0.223 0.000 1.227 60 P CA 1.281 64.426 63.100 0.076 0.000 0.981 60 P CB -0.545 31.214 31.700 0.097 0.000 1.044 61 F N -0.552 119.400 119.950 0.005 0.000 2.890 61 F HA 0.635 5.162 4.527 -0.000 0.000 0.326 61 F C -1.441 174.358 175.800 -0.002 0.000 1.143 61 F CA -0.862 57.137 58.000 -0.000 0.000 0.906 61 F CB 0.705 39.709 39.000 0.006 0.000 1.303 61 F HN 0.063 nan 8.300 nan 0.000 0.447 62 T N -0.255 114.446 114.554 0.244 0.000 2.812 62 T HA 0.782 5.132 4.350 -0.000 0.000 0.294 62 T C -0.926 173.914 174.700 0.232 0.000 1.159 62 T CA -0.264 61.919 62.100 0.139 0.000 1.008 62 T CB 1.700 70.616 68.868 0.080 0.000 1.289 62 T HN 1.505 nan 8.240 nan 0.000 0.514 63 G N 1.329 110.229 108.800 0.167 0.000 2.415 63 G HA2 0.573 4.533 3.960 -0.000 0.000 0.327 63 G HA3 0.573 4.533 3.960 -0.000 0.000 0.327 63 G C -0.454 174.509 174.900 0.106 0.000 1.182 63 G CA -0.528 44.661 45.100 0.149 0.000 0.924 63 G HN 0.895 nan 8.290 nan 0.000 0.470 64 T N -0.594 114.007 114.554 0.080 0.000 2.815 64 T HA 0.528 4.877 4.350 -0.000 0.000 0.289 64 T C -0.430 174.301 174.700 0.051 0.000 1.000 64 T CA -0.765 61.374 62.100 0.065 0.000 0.958 64 T CB 1.558 70.453 68.868 0.046 0.000 0.944 64 T HN 0.608 nan 8.240 nan 0.000 0.442 65 V N 3.226 123.168 119.914 0.047 0.000 2.546 65 V HA 0.699 4.819 4.120 -0.000 0.000 0.284 65 V C 0.026 176.134 176.094 0.024 0.000 1.050 65 V CA -0.033 62.289 62.300 0.037 0.000 0.981 65 V CB 1.458 33.300 31.823 0.033 0.000 0.990 65 V HN 1.137 nan 8.190 nan 0.000 0.474 66 S N 6.111 121.824 115.700 0.022 0.000 2.513 66 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 66 S C -0.881 173.728 174.600 0.016 0.000 1.087 66 S CA -0.695 57.513 58.200 0.012 0.000 1.012 66 S CB 1.412 64.620 63.200 0.013 0.000 1.044 66 S HN 0.793 nan 8.310 nan 0.000 0.485 67 I N 4.409 124.986 120.570 0.011 0.000 2.569 67 I HA 0.698 4.868 4.170 -0.000 0.000 0.296 67 I C -0.634 175.496 176.117 0.022 0.000 1.028 67 I CA -0.767 60.543 61.300 0.017 0.000 1.082 67 I CB 1.337 39.345 38.000 0.014 0.000 1.264 67 I HN 0.892 nan 8.210 nan 0.000 0.429 68 R N 4.949 125.466 120.500 0.028 0.000 2.799 68 R HA 0.917 5.257 4.340 -0.000 0.000 0.270 68 R C -1.232 175.089 176.300 0.034 0.000 1.010 68 R CA -1.035 55.085 56.100 0.034 0.000 0.916 68 R CB 1.822 32.146 30.300 0.041 0.000 1.228 68 R HN 0.663 nan 8.270 nan 0.000 0.469 69 G N 0.432 109.255 108.800 0.038 0.000 2.695 69 G HA2 0.649 4.609 3.960 -0.000 0.000 0.290 69 G HA3 0.649 4.609 3.960 -0.000 0.000 0.290 69 G C -1.569 173.355 174.900 0.040 0.000 1.410 69 G CA -1.235 43.889 45.100 0.039 0.000 0.844 69 G HN 0.765 nan 8.290 nan 0.000 0.478 70 R N -0.230 120.294 120.500 0.040 0.000 2.740 70 R HA 0.624 4.964 4.340 -0.000 0.000 0.273 70 R C -1.426 174.900 176.300 0.043 0.000 0.998 70 R CA -0.979 55.144 56.100 0.038 0.000 0.900 70 R CB 2.051 32.370 30.300 0.031 0.000 1.223 70 R HN 0.492 nan 8.270 nan 0.000 0.466 71 I N 2.727 123.322 120.570 0.042 0.000 2.471 71 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 71 I C -0.256 175.885 176.117 0.040 0.000 1.079 71 I CA -0.615 60.712 61.300 0.046 0.000 1.398 71 I CB 0.568 38.590 38.000 0.037 0.000 1.403 71 I HN 0.456 nan 8.210 nan 0.000 0.530 72 I N 7.830 128.427 120.570 0.046 0.000 2.353 72 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 72 I C 0.729 176.865 176.117 0.033 0.000 0.992 72 I CA -0.412 60.909 61.300 0.034 0.000 1.268 72 I CB 1.039 39.057 38.000 0.030 0.000 1.387 72 I HN 0.573 nan 8.210 nan 0.000 0.478 73 A N 4.293 127.127 122.820 0.023 0.000 2.445 73 A HA 0.569 4.889 4.320 -0.000 0.000 0.242 73 A C 1.048 178.644 177.584 0.021 0.000 1.075 73 A CA 0.791 52.840 52.037 0.020 0.000 0.777 73 A CB 0.111 19.120 19.000 0.015 0.000 1.013 73 A HN 1.240 nan 8.150 nan 0.000 0.493 74 G N 0.362 109.175 108.800 0.020 0.000 3.298 74 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 74 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 74 G C 1.430 176.347 174.900 0.028 0.000 1.681 74 G CA 1.045 46.157 45.100 0.020 0.000 1.094 74 G HN 1.691 nan 8.290 nan 0.000 0.575 75 T N -0.464 114.111 114.554 0.035 0.000 2.881 75 T HA 0.046 4.396 4.350 -0.000 0.000 0.270 75 T C 1.995 176.739 174.700 0.073 0.000 1.068 75 T CA 2.853 64.985 62.100 0.052 0.000 1.131 75 T CB -0.814 68.086 68.868 0.054 0.000 0.871 75 T HN 2.106 nan 8.240 nan 0.000 0.479 76 C N 0.645 119.989 119.300 0.073 0.000 4.933 76 C HA -0.164 4.296 4.460 -0.000 0.000 0.249 76 C C 0.303 175.347 174.990 0.091 0.000 1.406 76 C CA 0.282 59.338 59.018 0.064 0.000 1.505 76 C CB -2.949 24.812 27.740 0.035 0.000 1.870 76 C HN 0.826 nan 8.230 nan 0.000 0.651 77 H N 2.013 121.087 119.070 0.006 0.000 2.886 77 H HA 0.404 4.960 4.556 0.000 0.000 0.329 77 H C 0.587 175.919 175.328 0.008 0.000 1.044 77 H CA 1.477 57.529 56.048 0.007 0.000 1.456 77 H CB 1.035 30.800 29.762 0.006 0.000 1.464 77 H HN 0.657 nan 8.280 nan 0.000 0.573 78 S N 3.141 119.038 115.700 0.329 0.000 2.562 78 S HA 0.429 4.899 4.470 -0.000 0.000 0.281 78 S C 0.172 174.868 174.600 0.160 0.000 1.333 78 S CA -0.316 58.002 58.200 0.197 0.000 1.052 78 S CB 0.956 64.228 63.200 0.120 0.000 0.884 78 S HN 0.744 nan 8.310 nan 0.000 0.506 79 A N 3.226 126.080 122.820 0.056 0.000 2.304 79 A HA 0.590 4.910 4.320 -0.000 0.000 0.323 79 A C -0.059 177.538 177.584 0.022 0.000 1.195 79 A CA -0.902 51.135 52.037 0.001 0.000 0.826 79 A CB 0.561 19.550 19.000 -0.019 0.000 1.184 79 A HN 0.620 nan 8.150 nan 0.000 0.496 80 K N 1.693 122.103 120.400 0.018 0.000 2.110 80 K HA 0.654 4.974 4.320 -0.000 0.000 0.263 80 K C -1.046 175.561 176.600 0.012 0.000 0.975 80 K CA -0.132 56.168 56.287 0.022 0.000 0.895 80 K CB 1.706 34.223 32.500 0.027 0.000 1.060 80 K HN 0.765 nan 8.250 nan 0.000 0.448 81 M N 2.424 122.034 119.600 0.017 0.000 2.165 81 M HA 0.230 4.710 4.480 -0.000 0.000 0.283 81 M C -0.089 176.224 176.300 0.021 0.000 0.978 81 M CA -0.606 54.703 55.300 0.016 0.000 0.948 81 M CB 1.652 34.261 32.600 0.016 0.000 1.599 81 M HN 0.439 nan 8.290 nan 0.000 0.450 82 N N 2.247 120.959 118.700 0.020 0.000 2.250 82 N HA 0.427 5.167 4.740 -0.000 0.000 0.256 82 N C -0.445 175.084 175.510 0.031 0.000 1.302 82 N CA 0.189 53.253 53.050 0.024 0.000 0.894 82 N CB 0.500 39.001 38.487 0.023 0.000 1.067 82 N HN 0.594 nan 8.380 nan 0.000 0.487 83 R N -1.478 119.043 120.500 0.036 0.000 2.858 83 R HA 0.147 4.487 4.340 -0.000 0.000 0.252 83 R C -1.776 174.554 176.300 0.051 0.000 1.063 83 R CA -0.398 55.730 56.100 0.047 0.000 0.955 83 R CB 0.508 30.839 30.300 0.052 0.000 1.259 83 R HN 0.551 nan 8.270 nan 0.000 0.477 84 T N 3.812 118.406 114.554 0.067 0.000 2.863 84 T HA 0.681 5.031 4.350 -0.000 0.000 0.285 84 T C -0.932 173.817 174.700 0.082 0.000 1.009 84 T CA -0.589 61.552 62.100 0.069 0.000 0.989 84 T CB 0.908 69.819 68.868 0.071 0.000 1.004 84 T HN 0.451 nan 8.240 nan 0.000 0.455 85 I N 4.373 124.971 120.570 0.047 0.000 2.730 85 I HA 0.569 4.739 4.170 -0.000 0.000 0.298 85 I C -1.012 175.100 176.117 -0.008 0.000 1.089 85 I CA -1.249 60.045 61.300 -0.010 0.000 1.041 85 I CB 1.800 39.771 38.000 -0.049 0.000 1.235 85 I HN 0.513 nan 8.210 nan 0.000 0.423 86 I N 8.188 128.717 120.570 -0.069 0.000 2.301 86 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 86 I C -0.787 175.319 176.117 -0.019 0.000 1.046 86 I CA -0.217 61.075 61.300 -0.012 0.000 1.282 86 I CB 1.003 38.958 38.000 -0.076 0.000 1.409 86 I HN 0.181 nan 8.210 nan 0.000 0.484 87 V N 8.526 128.469 119.914 0.048 0.000 2.567 87 V HA 0.422 4.542 4.120 -0.000 0.000 0.289 87 V C 0.686 176.834 176.094 0.089 0.000 1.049 87 V CA -0.935 61.387 62.300 0.037 0.000 0.969 87 V CB 1.362 33.189 31.823 0.007 0.000 0.995 87 V HN 0.570 nan 8.190 nan 0.000 0.471 88 R N 3.874 124.419 120.500 0.076 0.000 2.389 88 R HA 0.282 4.622 4.340 -0.000 0.000 0.295 88 R C 0.432 176.805 176.300 0.123 0.000 1.075 88 R CA -0.251 55.912 56.100 0.106 0.000 1.005 88 R CB 0.437 30.767 30.300 0.050 0.000 0.987 88 R HN 0.789 nan 8.270 nan 0.000 0.452 89 R N 2.225 122.806 120.500 0.135 0.000 2.748 89 R HA 0.201 4.541 4.340 -0.000 0.000 0.283 89 R C -0.672 175.715 176.300 0.145 0.000 1.507 89 R CA -0.355 55.824 56.100 0.133 0.000 1.666 89 R CB -0.092 30.223 30.300 0.026 0.000 1.237 89 R HN 0.414 nan 8.270 nan 0.000 0.633 90 N N 0.437 119.234 118.700 0.162 0.000 2.244 90 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 90 N C 1.034 176.678 175.510 0.224 0.000 1.016 90 N CA 1.141 54.278 53.050 0.145 0.000 0.866 90 N CB -0.191 38.347 38.487 0.085 0.000 0.980 90 N HN 0.495 nan 8.380 nan 0.000 0.430 91 Y N 1.090 121.480 120.300 0.150 0.000 2.274 91 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 91 Y C 0.523 176.557 175.900 0.225 0.000 1.145 91 Y CA 0.234 58.465 58.100 0.219 0.000 1.203 91 Y CB 0.323 38.993 38.460 0.349 0.000 0.984 91 Y HN -0.063 nan 8.280 nan 0.000 0.533 92 L N -1.807 119.551 121.223 0.225 0.000 7.421 92 L HA -0.427 3.913 4.340 -0.000 0.000 0.182 92 L C 0.110 176.966 176.870 -0.024 0.000 1.126 92 L CA 0.940 55.808 54.840 0.048 0.000 1.278 92 L CB -1.058 40.983 42.059 -0.031 0.000 2.715 92 L HN 0.488 nan 8.230 nan 0.000 1.127 93 H N -1.983 116.995 119.070 -0.153 0.000 2.791 93 H HA -0.160 4.396 4.556 0.000 0.000 0.302 93 H C -0.721 174.358 175.328 -0.416 0.000 1.198 93 H CA 1.122 57.013 56.048 -0.261 0.000 1.145 93 H CB -0.995 28.584 29.762 -0.305 0.000 1.385 93 H HN 0.271 nan 8.280 nan 0.000 0.409 94 F N 0.088 119.776 119.950 -0.437 0.000 2.445 94 F HA 0.509 5.036 4.527 -0.000 0.000 0.348 94 F C -0.358 175.207 175.800 -0.391 0.000 1.125 94 F CA -0.878 56.763 58.000 -0.599 0.000 0.983 94 F CB 0.891 39.496 39.000 -0.658 0.000 1.198 94 F HN -0.008 nan 8.300 nan 0.000 0.436 95 V N 6.388 125.902 119.914 -0.667 0.000 2.966 95 V HA 0.486 4.606 4.120 -0.000 0.000 0.317 95 V C -0.598 175.411 176.094 -0.142 0.000 1.070 95 V CA -0.786 61.342 62.300 -0.287 0.000 1.008 95 V CB 1.540 33.237 31.823 -0.210 0.000 1.070 95 V HN 0.669 nan 8.190 nan 0.000 0.457 96 K N 4.280 124.653 120.400 -0.045 0.000 2.276 96 K HA 0.144 4.464 4.320 -0.000 0.000 0.259 96 K C 0.179 176.796 176.600 0.028 0.000 1.001 96 K CA 0.365 56.662 56.287 0.017 0.000 0.927 96 K CB 0.063 32.568 32.500 0.008 0.000 0.969 96 K HN 0.931 nan 8.250 nan 0.000 0.490 97 K N -0.971 119.450 120.400 0.035 0.000 3.251 97 K HA -0.240 4.080 4.320 -0.000 0.000 0.282 97 K C -1.628 174.950 176.600 -0.036 0.000 1.201 97 K CA 1.040 57.326 56.287 -0.001 0.000 0.827 97 K CB -2.575 29.908 32.500 -0.029 0.000 1.286 97 K HN 0.579 nan 8.250 nan 0.000 0.503 98 Y N 1.699 121.950 120.300 -0.081 0.000 2.341 98 Y HA 0.306 4.856 4.550 -0.000 0.000 0.338 98 Y C 0.119 176.026 175.900 0.011 0.000 0.965 98 Y CA -0.777 57.241 58.100 -0.137 0.000 1.108 98 Y CB 1.795 39.998 38.460 -0.428 0.000 1.180 98 Y HN 0.308 nan 8.280 nan 0.000 0.458 99 Q N 6.252 125.973 119.800 -0.132 0.000 2.261 99 Q HA 0.388 4.728 4.340 -0.000 0.000 0.252 99 Q C -0.541 175.607 176.000 0.247 0.000 0.915 99 Q CA -0.711 55.097 55.803 0.009 0.000 0.915 99 Q CB 0.696 29.372 28.738 -0.103 0.000 1.204 99 Q HN 0.759 nan 8.270 nan 0.000 0.421 100 R N 2.633 123.259 120.500 0.210 0.000 2.947 100 R HA 0.357 4.697 4.340 -0.000 0.000 0.253 100 R C -1.743 174.487 176.300 -0.116 0.000 1.208 100 R CA -0.543 55.747 56.100 0.316 0.000 1.012 100 R CB 0.396 30.948 30.300 0.420 0.000 1.267 100 R HN 0.586 nan 8.270 nan 0.000 0.473 101 Y N -0.322 120.090 120.300 0.187 0.000 2.429 101 Y HA 0.384 4.934 4.550 0.000 0.000 0.342 101 Y C 0.277 176.185 175.900 0.013 0.000 1.004 101 Y CA -0.612 57.520 58.100 0.054 0.000 1.075 101 Y CB 1.854 40.315 38.460 0.002 0.000 1.214 101 Y HN 0.528 nan 8.280 nan 0.000 0.455 102 E N 4.213 124.469 120.200 0.092 0.000 2.171 102 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 102 E C -1.608 175.004 176.600 0.020 0.000 0.916 102 E CA -0.729 55.691 56.400 0.034 0.000 0.774 102 E CB 1.600 31.303 29.700 0.006 0.000 1.128 102 E HN 0.718 nan 8.360 nan 0.000 0.403 103 K N 3.328 123.736 120.400 0.014 0.000 2.267 103 K HA 0.334 4.654 4.320 -0.000 0.000 0.246 103 K C -0.287 176.350 176.600 0.061 0.000 0.954 103 K CA -0.872 55.428 56.287 0.023 0.000 0.824 103 K CB 1.694 34.207 32.500 0.021 0.000 1.167 103 K HN 0.431 nan 8.250 nan 0.000 0.431 104 R N 2.430 122.979 120.500 0.081 0.000 2.543 104 R HA 0.088 4.428 4.340 -0.000 0.000 0.277 104 R C -0.694 175.672 176.300 0.110 0.000 1.074 104 R CA 0.086 56.235 56.100 0.082 0.000 1.076 104 R CB 0.449 30.794 30.300 0.075 0.000 0.993 104 R HN 0.668 nan 8.270 nan 0.000 0.459 105 H N 0.949 120.018 119.070 -0.001 0.000 2.942 105 H HA 0.155 4.711 4.556 -0.000 0.000 0.316 105 H C -1.113 174.212 175.328 -0.006 0.000 1.323 105 H CA -0.559 55.486 56.048 -0.006 0.000 1.144 105 H CB 2.150 31.904 29.762 -0.013 0.000 1.866 105 H HN 0.651 nan 8.280 nan 0.000 0.545 106 S N 0.583 115.959 115.700 -0.539 0.000 2.573 106 S HA 0.009 4.479 4.470 -0.000 0.000 0.277 106 S C -0.312 174.303 174.600 0.025 0.000 1.346 106 S CA -0.435 57.644 58.200 -0.203 0.000 1.034 106 S CB -0.164 62.915 63.200 -0.202 0.000 0.879 106 S HN 0.462 nan 8.310 nan 0.000 0.528 107 N N 3.705 122.410 118.700 0.008 0.000 2.405 107 N HA 0.176 4.916 4.740 -0.000 0.000 0.260 107 N C 0.534 176.068 175.510 0.039 0.000 1.152 107 N CA -0.155 52.909 53.050 0.024 0.000 0.948 107 N CB 0.495 38.984 38.487 0.005 0.000 1.111 107 N HN 0.455 nan 8.380 nan 0.000 0.485 108 I N 3.053 123.654 120.570 0.053 0.000 2.756 108 I HA -0.105 4.065 4.170 -0.000 0.000 0.262 108 I C -0.530 175.597 176.117 0.017 0.000 1.225 108 I CA 0.798 62.122 61.300 0.041 0.000 1.472 108 I CB -0.609 37.420 38.000 0.047 0.000 1.094 108 I HN 0.589 nan 8.210 nan 0.000 0.454 109 P HA 0.534 nan 4.420 nan 0.000 0.333 109 P C 0.351 177.653 177.300 0.002 0.000 1.030 109 P CA 1.093 64.191 63.100 -0.004 0.000 1.400 109 P CB 1.725 33.410 31.700 -0.025 0.000 1.145 110 A N -0.345 122.479 122.820 0.007 0.000 3.532 110 A HA 0.003 4.323 4.320 -0.000 0.000 0.066 110 A C 0.959 178.572 177.584 0.049 0.000 1.307 110 A CA 0.524 52.579 52.037 0.029 0.000 1.257 110 A CB -1.605 17.417 19.000 0.037 0.000 0.953 110 A HN 0.133 nan 8.150 nan 0.000 0.444 111 H N 0.488 119.536 119.070 -0.037 0.000 2.539 111 H HA 0.456 5.012 4.556 0.000 0.000 0.267 111 H C -0.183 175.120 175.328 -0.041 0.000 0.982 111 H CA 1.188 57.215 56.048 -0.034 0.000 1.146 111 H CB 0.140 29.878 29.762 -0.040 0.000 1.382 111 H HN 0.231 nan 8.280 nan 0.000 0.577 112 V N 1.358 121.201 119.914 -0.118 0.000 2.338 112 V HA 0.074 4.194 4.120 -0.000 0.000 0.255 112 V C 1.178 177.220 176.094 -0.087 0.000 1.082 112 V CA 0.523 62.738 62.300 -0.141 0.000 0.951 112 V CB 0.594 32.359 31.823 -0.096 0.000 1.102 112 V HN 0.394 nan 8.190 nan 0.000 0.489 113 S N 5.650 121.279 115.700 -0.119 0.000 2.460 113 S HA 0.215 4.685 4.470 -0.000 0.000 0.226 113 S C -1.342 173.258 174.600 0.001 0.000 1.057 113 S CA 0.181 58.353 58.200 -0.047 0.000 0.948 113 S CB 0.121 63.288 63.200 -0.055 0.000 0.822 113 S HN 0.669 nan 8.310 nan 0.000 0.512 114 P HA 0.467 nan 4.420 nan 0.000 0.283 114 P C -1.024 176.290 177.300 0.022 0.000 1.278 114 P CA -0.411 62.702 63.100 0.020 0.000 0.834 114 P CB 1.240 32.938 31.700 -0.002 0.000 1.150 115 C N 0.052 119.361 119.300 0.016 0.000 2.889 115 C HA 0.478 4.938 4.460 -0.000 0.000 0.307 115 C C -0.073 174.903 174.990 -0.023 0.000 1.251 115 C CA -0.373 58.629 59.018 -0.027 0.000 1.593 115 C CB 0.865 28.517 27.740 -0.145 0.000 2.104 115 C HN 0.630 nan 8.230 nan 0.000 0.476 116 F N 3.094 122.961 119.950 -0.139 0.000 2.509 116 F HA 0.351 4.878 4.527 -0.000 0.000 0.350 116 F C 1.338 177.087 175.800 -0.085 0.000 1.220 116 F CA -0.449 57.427 58.000 -0.207 0.000 1.151 116 F CB -0.034 38.683 39.000 -0.472 0.000 1.379 116 F HN 0.678 nan 8.300 nan 0.000 0.610 117 R N 3.172 123.500 120.500 -0.287 0.000 2.073 117 R HA 0.060 4.400 4.340 -0.000 0.000 0.234 117 R C -0.447 175.585 176.300 -0.445 0.000 1.134 117 R CA 1.989 57.903 56.100 -0.310 0.000 0.952 117 R CB 0.157 30.389 30.300 -0.114 0.000 0.850 117 R HN 0.516 nan 8.270 nan 0.000 0.433 118 V N -1.745 118.071 119.914 -0.164 0.000 3.130 118 V HA 0.238 4.358 4.120 -0.000 0.000 0.308 118 V C -0.405 176.137 176.094 0.748 0.000 1.413 118 V CA -0.796 61.587 62.300 0.137 0.000 1.053 118 V CB 1.901 33.830 31.823 0.177 0.000 1.075 118 V HN 0.326 nan 8.190 nan 0.000 0.465 119 K N -0.333 120.551 120.400 0.805 0.000 3.857 119 K HA 0.774 5.094 4.320 -0.000 0.000 0.259 119 K C -0.679 176.301 176.600 0.634 0.000 1.373 119 K CA -0.078 56.745 56.287 0.892 0.000 1.484 119 K CB 0.765 33.748 32.500 0.806 0.000 2.418 119 K HN 0.568 nan 8.250 nan 0.000 0.500 120 E N -1.209 119.292 120.200 0.503 0.000 3.608 120 E HA 0.427 4.777 4.350 -0.000 0.000 0.387 120 E C -1.050 175.634 176.600 0.141 0.000 1.254 120 E CA 0.741 57.283 56.400 0.237 0.000 1.748 120 E CB 0.478 30.238 29.700 0.100 0.000 1.104 120 E HN 0.921 nan 8.360 nan 0.000 0.363 121 G N -0.845 107.991 108.800 0.061 0.000 2.351 121 G HA2 0.593 4.553 3.960 -0.000 0.000 0.279 121 G HA3 0.593 4.553 3.960 -0.000 0.000 0.279 121 G C -1.467 173.449 174.900 0.027 0.000 1.297 121 G CA 0.876 45.992 45.100 0.027 0.000 0.886 121 G HN 0.907 nan 8.290 nan 0.000 0.493 122 D N -2.813 117.599 120.400 0.020 0.000 2.579 122 D HA 0.854 5.494 4.640 -0.000 0.000 0.257 122 D C 0.567 176.878 176.300 0.018 0.000 1.176 122 D CA 0.622 54.632 54.000 0.017 0.000 0.914 122 D CB 0.046 nan 40.800 nan 0.000 1.431 122 D HN 2.293 nan 8.370 nan 0.000 0.454 123 H N -2.240 116.839 119.070 0.015 0.000 3.174 123 H HA 0.449 5.005 4.556 -0.000 0.000 0.309 123 H C 0.671 176.005 175.328 0.008 0.000 0.994 123 H CA 1.544 57.599 56.048 0.012 0.000 1.291 123 H CB -0.814 nan 29.762 nan 0.000 1.160 123 H HN 1.919 nan 8.280 nan 0.000 0.603 124 V N 0.000 119.918 119.914 0.007 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.305 62.300 0.008 0.000 1.235 124 V CB 0.000 nan 31.823 nan 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556