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 3kni_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.293 176.300 -0.012 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 3 V N 3.304 123.212 119.914 -0.010 0.000 1.453 3 V HA -0.512 3.608 4.120 -0.000 0.000 0.040 3 V C 2.047 178.112 176.094 -0.048 0.000 1.460 3 V CA 2.655 64.942 62.300 -0.021 0.000 2.285 3 V CB -1.213 30.596 31.823 -0.023 0.000 1.629 3 V HN 0.779 nan 8.190 nan 0.000 0.876 4 K N 0.196 120.558 120.400 -0.063 0.000 2.281 4 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 4 K C 0.863 177.305 176.600 -0.264 0.000 1.046 4 K CA 1.126 57.332 56.287 -0.135 0.000 0.938 4 K CB -0.190 32.243 32.500 -0.112 0.000 0.737 4 K HN 0.470 nan 8.250 nan 0.000 0.458 5 M N 2.970 122.510 119.600 -0.100 0.000 2.132 5 M HA -0.181 4.299 4.480 -0.000 0.000 0.461 5 M C 0.071 176.440 176.300 0.115 0.000 1.163 5 M CA 1.546 56.867 55.300 0.034 0.000 0.659 5 M CB -0.980 31.653 32.600 0.054 0.000 1.879 5 M HN 0.636 nan 8.290 nan 0.000 0.552 6 H N 0.631 119.751 119.070 0.083 0.000 3.365 6 H HA 0.495 5.051 4.556 -0.000 0.000 0.287 6 H C 0.050 175.400 175.328 0.036 0.000 1.597 6 H CA -0.636 55.469 56.048 0.094 0.000 1.192 6 H CB -0.108 29.718 29.762 0.106 0.000 1.829 6 H HN 0.238 nan 8.280 nan 0.000 0.739 7 V N -1.025 118.933 119.914 0.074 0.000 3.342 7 V HA 0.425 4.545 4.120 -0.000 0.000 0.322 7 V C -0.424 175.583 176.094 -0.144 0.000 1.370 7 V CA -0.010 62.270 62.300 -0.033 0.000 1.170 7 V CB -1.820 30.017 31.823 0.024 0.000 1.101 7 V HN 0.465 nan 8.190 nan 0.000 0.442 8 K N 0.920 121.134 120.400 -0.311 0.000 2.548 8 K HA 0.786 5.106 4.320 -0.000 0.000 0.282 8 K C -0.456 175.986 176.600 -0.264 0.000 1.006 8 K CA -0.868 55.268 56.287 -0.252 0.000 0.892 8 K CB 2.243 34.596 32.500 -0.244 0.000 1.499 8 K HN 0.247 nan 8.250 nan 0.000 0.433 9 K N -1.475 118.826 120.400 -0.165 0.000 1.791 9 K HA 0.506 4.826 4.320 -0.000 0.000 0.260 9 K C -0.338 176.210 176.600 -0.087 0.000 0.699 9 K CA -1.089 55.124 56.287 -0.123 0.000 0.474 9 K CB -0.091 32.358 32.500 -0.085 0.000 2.095 9 K HN 0.479 nan 8.250 nan 0.000 0.693 10 G N 1.608 110.372 108.800 -0.060 0.000 2.977 10 G HA2 0.411 4.371 3.960 -0.000 0.000 0.306 10 G HA3 0.411 4.371 3.960 -0.000 0.000 0.306 10 G C -0.904 173.973 174.900 -0.038 0.000 0.885 10 G CA 0.250 45.323 45.100 -0.046 0.000 1.649 10 G HN 0.614 nan 8.290 nan 0.000 0.514 11 D N -0.312 120.063 120.400 -0.042 0.000 4.751 11 D HA 0.302 4.942 4.640 -0.000 0.000 0.300 11 D C -0.320 175.962 176.300 -0.030 0.000 1.775 11 D CA -0.153 53.827 54.000 -0.032 0.000 0.996 11 D CB 0.230 41.011 40.800 -0.031 0.000 1.564 11 D HN 0.007 nan 8.370 nan 0.000 0.681 12 T N -0.023 114.515 114.554 -0.026 0.000 2.861 12 T HA 0.689 5.039 4.350 -0.000 0.000 0.287 12 T C -0.112 174.575 174.700 -0.021 0.000 1.003 12 T CA -0.395 61.693 62.100 -0.020 0.000 0.977 12 T CB 1.672 70.533 68.868 -0.013 0.000 0.996 12 T HN 0.595 nan 8.240 nan 0.000 0.448 13 V N 0.954 120.857 119.914 -0.018 0.000 3.105 13 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 13 V C -1.380 174.713 176.094 -0.002 0.000 1.282 13 V CA -1.190 61.101 62.300 -0.014 0.000 1.065 13 V CB 1.692 33.500 31.823 -0.024 0.000 1.136 13 V HN 0.739 nan 8.190 nan 0.000 0.469 14 L N -0.060 121.165 121.223 0.004 0.000 2.434 14 L HA 0.928 5.268 4.340 -0.000 0.000 0.260 14 L C -1.276 175.607 176.870 0.022 0.000 0.983 14 L CA -0.394 54.454 54.840 0.015 0.000 0.820 14 L CB 2.233 44.300 42.059 0.015 0.000 1.361 14 L HN 0.616 nan 8.230 nan 0.000 0.410 15 V N 3.146 123.080 119.914 0.034 0.000 2.604 15 V HA 0.808 4.928 4.120 -0.000 0.000 0.305 15 V C 0.427 176.548 176.094 0.046 0.000 1.043 15 V CA 0.222 62.549 62.300 0.045 0.000 0.888 15 V CB 1.516 33.376 31.823 0.062 0.000 0.995 15 V HN 0.971 nan 8.190 nan 0.000 0.429 16 A N 2.463 125.311 122.820 0.047 0.000 2.589 16 A HA 0.428 4.748 4.320 -0.000 0.000 0.283 16 A C 1.227 178.838 177.584 0.044 0.000 1.187 16 A CA 0.461 52.523 52.037 0.041 0.000 0.957 16 A CB 0.050 19.072 19.000 0.035 0.000 1.175 16 A HN 0.897 nan 8.150 nan 0.000 0.532 17 S N -0.452 115.282 115.700 0.057 0.000 2.278 17 S HA 0.497 4.967 4.470 -0.000 0.000 0.218 17 S C 1.305 175.939 174.600 0.057 0.000 1.345 17 S CA 0.543 58.779 58.200 0.060 0.000 1.006 17 S CB -0.416 62.832 63.200 0.080 0.000 0.811 17 S HN 0.659 nan 8.310 nan 0.000 0.459 18 G N -0.002 108.840 108.800 0.071 0.000 2.529 18 G HA2 0.180 4.140 3.960 -0.000 0.000 0.220 18 G HA3 0.180 4.140 3.960 -0.000 0.000 0.220 18 G C 0.919 175.855 174.900 0.060 0.000 1.976 18 G CA 0.061 45.195 45.100 0.056 0.000 0.789 18 G HN 0.671 nan 8.290 nan 0.000 0.695 19 K N -0.758 119.699 120.400 0.094 0.000 2.366 19 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 19 K C -0.192 176.328 176.600 -0.134 0.000 1.045 19 K CA 1.110 57.425 56.287 0.046 0.000 0.934 19 K CB -0.190 32.428 32.500 0.197 0.000 0.746 19 K HN 0.409 nan 8.250 nan 0.000 0.470 20 Y N 0.033 120.339 120.300 0.011 0.000 2.558 20 Y HA 0.193 4.743 4.550 -0.000 0.000 0.316 20 Y C -0.944 174.962 175.900 0.010 0.000 0.967 20 Y CA -1.203 56.904 58.100 0.010 0.000 1.126 20 Y CB 0.634 39.101 38.460 0.011 0.000 1.155 20 Y HN -0.178 nan 8.280 nan 0.000 0.628 21 K N 0.414 120.855 120.400 0.068 0.000 2.258 21 K HA 0.639 4.959 4.320 -0.000 0.000 0.284 21 K C 1.117 177.738 176.600 0.035 0.000 1.051 21 K CA 0.822 57.140 56.287 0.052 0.000 0.923 21 K CB 0.868 33.385 32.500 0.028 0.000 1.046 21 K HN 0.501 nan 8.250 nan 0.000 0.474 22 G N 3.323 112.148 108.800 0.041 0.000 2.284 22 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.230 22 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.230 22 G C 0.144 175.067 174.900 0.038 0.000 1.021 22 G CA 0.016 45.134 45.100 0.030 0.000 0.619 22 G HN 0.652 nan 8.290 nan 0.000 0.510 23 R N 0.202 120.738 120.500 0.059 0.000 2.817 23 R HA 0.364 4.704 4.340 -0.000 0.000 0.264 23 R C 0.117 176.449 176.300 0.052 0.000 1.009 23 R CA 1.008 57.151 56.100 0.070 0.000 1.133 23 R CB 0.475 30.856 30.300 0.134 0.000 1.013 23 R HN 0.247 nan 8.270 nan 0.000 0.453 24 V N 0.119 120.058 119.914 0.041 0.000 2.914 24 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 24 V C 0.363 176.470 176.094 0.021 0.000 1.084 24 V CA -0.536 61.779 62.300 0.026 0.000 0.963 24 V CB 2.171 34.005 31.823 0.018 0.000 1.025 24 V HN 1.032 nan 8.190 nan 0.000 0.432 25 G N 1.180 109.986 108.800 0.010 0.000 2.368 25 G HA2 0.397 4.357 3.960 -0.000 0.000 0.293 25 G HA3 0.397 4.357 3.960 -0.000 0.000 0.293 25 G C -1.389 173.507 174.900 -0.008 0.000 1.467 25 G CA -0.713 44.388 45.100 0.003 0.000 0.804 25 G HN 0.683 nan 8.290 nan 0.000 0.535 26 K N -0.601 119.793 120.400 -0.011 0.000 2.462 26 K HA 0.517 4.837 4.320 -0.000 0.000 0.257 26 K C 0.920 177.505 176.600 -0.026 0.000 1.062 26 K CA -0.438 55.839 56.287 -0.017 0.000 0.923 26 K CB 0.273 32.764 32.500 -0.014 0.000 1.210 26 K HN 0.351 nan 8.250 nan 0.000 0.502 27 V N 2.670 122.566 119.914 -0.029 0.000 2.877 27 V HA -0.174 3.946 4.120 -0.000 0.000 0.294 27 V C 1.147 177.215 176.094 -0.044 0.000 1.280 27 V CA 0.985 63.262 62.300 -0.038 0.000 1.372 27 V CB 0.002 31.805 31.823 -0.033 0.000 0.867 27 V HN 0.794 nan 8.190 nan 0.000 0.513 28 K N 2.417 122.783 120.400 -0.057 0.000 2.410 28 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 28 K C 0.219 176.783 176.600 -0.059 0.000 1.023 28 K CA -0.256 55.993 56.287 -0.062 0.000 1.149 28 K CB 0.098 32.548 32.500 -0.082 0.000 0.859 28 K HN 0.692 nan 8.250 nan 0.000 0.514 29 E N 1.138 121.308 120.200 -0.050 0.000 2.106 29 E HA -0.176 4.174 4.350 -0.000 0.000 0.175 29 E C -0.288 176.284 176.600 -0.047 0.000 1.448 29 E CA 0.318 56.693 56.400 -0.042 0.000 0.672 29 E CB -1.954 27.726 29.700 -0.033 0.000 1.057 29 E HN 0.120 nan 8.360 nan 0.000 0.321 30 V N 1.659 121.536 119.914 -0.061 0.000 3.061 30 V HA -0.162 3.958 4.120 -0.000 0.000 0.306 30 V C 1.647 177.722 176.094 -0.031 0.000 1.118 30 V CA 0.218 62.477 62.300 -0.068 0.000 1.231 30 V CB 0.461 32.220 31.823 -0.108 0.000 0.956 30 V HN 0.398 nan 8.190 nan 0.000 0.499 31 L N 5.321 126.532 121.223 -0.019 0.000 2.040 31 L HA 0.233 4.573 4.340 -0.000 0.000 0.208 31 L C -0.878 176.013 176.870 0.035 0.000 1.186 31 L CA 1.270 56.112 54.840 0.002 0.000 1.017 31 L CB -1.914 40.140 42.059 -0.009 0.000 1.011 31 L HN 0.623 nan 8.230 nan 0.000 0.561 32 P HA 0.239 nan 4.420 nan 0.000 0.318 32 P C 0.114 177.426 177.300 0.021 0.000 1.768 32 P CA -0.095 63.021 63.100 0.026 0.000 1.403 32 P CB 0.289 32.028 31.700 0.065 0.000 1.750 33 K N 0.712 121.122 120.400 0.017 0.000 2.520 33 K HA -0.082 4.238 4.320 -0.000 0.000 0.197 33 K C 1.087 177.706 176.600 0.031 0.000 1.043 33 K CA 1.110 57.407 56.287 0.017 0.000 0.944 33 K CB -0.127 32.379 32.500 0.011 0.000 0.770 33 K HN 0.284 nan 8.250 nan 0.000 0.480 34 K N -0.825 119.598 120.400 0.038 0.000 2.501 34 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 34 K C -0.852 175.799 176.600 0.085 0.000 1.067 34 K CA -0.434 55.887 56.287 0.056 0.000 1.060 34 K CB 0.461 32.983 32.500 0.037 0.000 0.873 34 K HN -0.016 nan 8.250 nan 0.000 0.540 35 Y N 1.152 121.397 120.300 -0.092 0.000 3.001 35 Y HA -0.374 4.176 4.550 -0.000 0.000 0.199 35 Y C -0.757 175.010 175.900 -0.222 0.000 1.320 35 Y CA 0.337 58.334 58.100 -0.171 0.000 0.974 35 Y CB -1.279 37.026 38.460 -0.259 0.000 1.291 35 Y HN 0.270 nan 8.280 nan 0.000 0.465 36 A N 0.083 122.775 122.820 -0.214 0.000 2.527 36 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 36 A C -0.253 177.241 177.584 -0.150 0.000 1.117 36 A CA -0.232 51.699 52.037 -0.176 0.000 0.723 36 A CB 1.405 20.371 19.000 -0.058 0.000 1.313 36 A HN 1.069 nan 8.150 nan 0.000 0.411 37 V N -1.826 118.014 119.914 -0.124 0.000 5.502 37 V HA 0.728 4.848 4.120 -0.000 0.000 0.283 37 V C 0.250 176.300 176.094 -0.073 0.000 1.523 37 V CA -0.419 61.817 62.300 -0.108 0.000 0.749 37 V CB 0.447 32.196 31.823 -0.123 0.000 1.393 37 V HN 0.828 nan 8.190 nan 0.000 0.425 38 I N -2.920 117.608 120.570 -0.069 0.000 2.777 38 I HA 0.331 4.501 4.170 -0.000 0.000 0.284 38 I C 1.453 177.533 176.117 -0.062 0.000 0.928 38 I CA 1.492 62.755 61.300 -0.062 0.000 2.091 38 I CB 0.694 38.661 38.000 -0.055 0.000 1.840 38 I HN 0.639 nan 8.210 nan 0.000 0.403 39 V N 0.779 120.662 119.914 -0.053 0.000 0.560 39 V HA -0.326 3.794 4.120 -0.000 0.000 0.092 39 V C 0.759 176.830 176.094 -0.038 0.000 2.006 39 V CA 2.074 64.349 62.300 -0.042 0.000 3.471 39 V CB -0.779 31.022 31.823 -0.036 0.000 0.763 39 V HN 0.626 nan 8.190 nan 0.000 0.793 40 E N -1.669 118.497 120.200 -0.055 0.000 3.883 40 E HA -0.058 4.292 4.350 -0.000 0.000 0.382 40 E C 0.924 177.467 176.600 -0.096 0.000 0.492 40 E CA 1.096 57.463 56.400 -0.055 0.000 1.436 40 E CB -1.393 28.294 29.700 -0.022 0.000 2.461 40 E HN 0.875 nan 8.360 nan 0.000 0.317 41 G N 1.456 110.173 108.800 -0.137 0.000 2.800 41 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.190 41 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.190 41 G C 0.764 175.195 174.900 -0.782 0.000 1.468 41 G CA 1.065 45.995 45.100 -0.283 0.000 0.840 41 G HN 0.027 nan 8.290 nan 0.000 0.588 42 V N 1.274 120.731 119.914 -0.761 0.000 2.843 42 V HA 0.167 4.287 4.120 -0.000 0.000 0.305 42 V C 0.578 176.427 176.094 -0.408 0.000 1.065 42 V CA 0.418 62.227 62.300 -0.819 0.000 1.116 42 V CB 0.973 32.582 31.823 -0.356 0.000 0.968 42 V HN 0.607 nan 8.190 nan 0.000 0.487 43 N N 1.706 120.253 118.700 -0.254 0.000 2.262 43 N HA 0.725 5.465 4.740 -0.000 0.000 0.145 43 N C -0.881 174.619 175.510 -0.018 0.000 1.399 43 N CA -0.512 52.487 53.050 -0.084 0.000 1.086 43 N CB 0.245 38.724 38.487 -0.013 0.000 1.203 43 N HN 0.629 nan 8.380 nan 0.000 0.365 44 I N -0.037 120.548 120.570 0.025 0.000 8.403 44 I HA -0.217 3.953 4.170 -0.000 0.000 0.183 44 I C -0.586 175.556 176.117 0.041 0.000 1.856 44 I CA -0.596 60.727 61.300 0.037 0.000 2.037 44 I CB -0.735 37.283 38.000 0.030 0.000 3.825 44 I HN -0.029 nan 8.210 nan 0.000 0.169 45 V N 4.303 124.249 119.914 0.054 0.000 3.546 45 V HA 0.425 4.545 4.120 -0.000 0.000 0.296 45 V C 0.723 176.865 176.094 0.079 0.000 1.082 45 V CA 0.148 62.493 62.300 0.074 0.000 1.086 45 V CB 1.330 33.199 31.823 0.077 0.000 1.174 45 V HN 0.841 nan 8.190 nan 0.000 0.464 46 K N -0.307 120.165 120.400 0.121 0.000 1.797 46 K HA 0.425 4.745 4.320 -0.000 0.000 0.307 46 K C -0.418 176.302 176.600 0.199 0.000 0.922 46 K CA -0.270 56.084 56.287 0.110 0.000 0.513 46 K CB 0.741 33.272 32.500 0.052 0.000 3.368 46 K HN 0.660 nan 8.250 nan 0.000 1.198 47 K N -1.151 119.343 120.400 0.156 0.000 2.255 47 K HA 0.325 4.645 4.320 -0.000 0.000 0.161 47 K C 0.089 176.719 176.600 0.050 0.000 1.937 47 K CA 0.267 56.730 56.287 0.292 0.000 1.030 47 K CB -0.609 32.025 32.500 0.222 0.000 1.857 47 K HN 0.440 nan 8.250 nan 0.000 0.500 48 A N 0.920 123.634 122.820 -0.176 0.000 2.476 48 A HA 0.271 4.591 4.320 -0.000 0.000 0.367 48 A C 0.971 178.367 177.584 -0.315 0.000 1.278 48 A CA 1.349 53.255 52.037 -0.217 0.000 1.184 48 A CB -0.008 18.869 19.000 -0.205 0.000 1.159 48 A HN 0.384 nan 8.150 nan 0.000 0.560 49 V N -1.524 118.279 119.914 -0.186 0.000 3.799 49 V HA 0.254 4.374 4.120 -0.000 0.000 0.274 49 V C 0.157 176.196 176.094 -0.092 0.000 1.719 49 V CA 0.628 62.861 62.300 -0.112 0.000 1.171 49 V CB -0.762 31.055 31.823 -0.010 0.000 0.963 49 V HN 1.037 nan 8.190 nan 0.000 0.383 50 R N -1.360 119.076 120.500 -0.108 0.000 4.702 50 R HA -0.081 4.259 4.340 -0.000 0.000 0.179 50 R C -0.063 176.194 176.300 -0.072 0.000 0.771 50 R CA 0.325 56.370 56.100 -0.093 0.000 0.789 50 R CB -0.593 29.652 30.300 -0.091 0.000 1.394 50 R HN -0.085 nan 8.270 nan 0.000 0.444 51 V N 1.040 120.910 119.914 -0.073 0.000 3.611 51 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 51 V C 0.482 176.542 176.094 -0.056 0.000 1.247 51 V CA 1.394 63.659 62.300 -0.059 0.000 1.198 51 V CB -0.846 30.942 31.823 -0.059 0.000 0.977 51 V HN 0.890 nan 8.190 nan 0.000 0.445 52 S N -2.370 113.294 115.700 -0.059 0.000 4.635 52 S HA 0.008 4.478 4.470 -0.000 0.000 0.072 52 S C -2.049 172.510 174.600 -0.070 0.000 0.847 52 S CA -0.989 57.179 58.200 -0.052 0.000 0.903 52 S CB -2.057 61.114 63.200 -0.049 0.000 0.383 52 S HN 0.286 nan 8.310 nan 0.000 0.802 53 P HA -0.184 nan 4.420 nan 0.000 0.020 53 P C -0.053 177.192 177.300 -0.091 0.000 0.571 53 P CA 1.164 64.229 63.100 -0.060 0.000 1.026 53 P CB -0.513 31.174 31.700 -0.021 0.000 1.881 54 K N 2.503 122.787 120.400 -0.195 0.000 2.382 54 K HA -0.005 4.315 4.320 -0.000 0.000 0.286 54 K C -0.052 176.301 176.600 -0.412 0.000 1.062 54 K CA -0.368 55.715 56.287 -0.340 0.000 1.000 54 K CB -0.511 31.683 32.500 -0.510 0.000 0.954 54 K HN 0.286 nan 8.250 nan 0.000 0.470 55 Y N 1.146 121.438 120.300 -0.012 0.000 2.783 55 Y HA -0.287 4.263 4.550 -0.000 0.000 0.114 55 Y C -2.214 173.677 175.900 -0.015 0.000 1.818 55 Y CA -0.803 57.290 58.100 -0.011 0.000 1.160 55 Y CB -2.377 36.077 38.460 -0.011 0.000 1.792 55 Y HN 0.777 nan 8.280 nan 0.000 0.304 56 P HA -0.311 nan 4.420 nan 0.000 0.297 56 P C 0.274 177.594 177.300 0.032 0.000 1.923 56 P CA 1.808 64.945 63.100 0.061 0.000 1.732 56 P CB 0.203 31.942 31.700 0.066 0.000 0.302 57 Q N -0.914 118.900 119.800 0.024 0.000 2.427 57 Q HA 0.212 4.552 4.340 -0.000 0.000 0.310 57 Q C 1.130 177.102 176.000 -0.046 0.000 1.167 57 Q CA 1.344 57.135 55.803 -0.019 0.000 0.991 57 Q CB -0.415 28.327 28.738 0.006 0.000 1.287 57 Q HN 0.712 nan 8.270 nan 0.000 0.443 58 G N -0.233 108.484 108.800 -0.138 0.000 4.530 58 G HA2 0.480 4.440 3.960 -0.000 0.000 0.284 58 G HA3 0.480 4.440 3.960 -0.000 0.000 0.284 58 G C -0.087 174.694 174.900 -0.198 0.000 1.008 58 G CA 0.181 45.202 45.100 -0.131 0.000 0.770 58 G HN 0.875 nan 8.290 nan 0.000 0.424 59 G N -0.732 107.887 108.800 -0.301 0.000 3.226 59 G HA2 0.032 3.992 3.960 -0.000 0.000 0.685 59 G HA3 0.032 3.992 3.960 -0.000 0.000 0.685 59 G C -0.302 174.305 174.900 -0.489 0.000 1.207 59 G CA -0.639 44.288 45.100 -0.288 0.000 0.877 59 G HN 0.253 nan 8.290 nan 0.000 0.585 60 F N 1.314 121.271 119.950 0.012 0.000 2.819 60 F HA 0.257 4.784 4.527 -0.000 0.000 0.325 60 F C 2.320 178.126 175.800 0.011 0.000 1.041 60 F CA -0.379 57.627 58.000 0.011 0.000 1.184 60 F CB 0.256 39.263 39.000 0.011 0.000 1.019 60 F HN 0.428 nan 8.300 nan 0.000 0.590 61 I N 0.448 121.120 120.570 0.169 0.000 2.700 61 I HA -0.127 4.043 4.170 -0.000 0.000 0.261 61 I C 0.439 176.597 176.117 0.069 0.000 1.219 61 I CA 0.905 62.267 61.300 0.104 0.000 1.463 61 I CB -1.418 36.624 38.000 0.071 0.000 1.092 61 I HN 0.112 nan 8.210 nan 0.000 0.452 62 E N 1.160 121.391 120.200 0.053 0.000 8.896 62 E HA -0.226 4.124 4.350 -0.000 0.000 0.465 62 E C 0.199 176.808 176.600 0.015 0.000 1.259 62 E CA 0.930 57.346 56.400 0.027 0.000 2.183 62 E CB 0.001 29.726 29.700 0.042 0.000 1.016 62 E HN 0.363 nan 8.360 nan 0.000 0.373 63 K N 1.283 121.684 120.400 0.001 0.000 2.267 63 K HA 0.400 4.720 4.320 -0.000 0.000 0.236 63 K C 0.119 176.707 176.600 -0.020 0.000 1.030 63 K CA -0.962 55.320 56.287 -0.009 0.000 0.930 63 K CB 0.550 33.041 32.500 -0.014 0.000 1.182 63 K HN 0.406 nan 8.250 nan 0.000 0.474 64 E N 0.130 120.310 120.200 -0.033 0.000 2.604 64 E HA -0.052 4.298 4.350 -0.000 0.000 0.276 64 E C -0.756 175.807 176.600 -0.061 0.000 1.224 64 E CA 0.822 57.187 56.400 -0.057 0.000 1.115 64 E CB 0.206 29.873 29.700 -0.055 0.000 1.066 64 E HN 0.534 nan 8.360 nan 0.000 0.479 65 A N 1.520 124.287 122.820 -0.088 0.000 2.374 65 A HA 0.522 4.842 4.320 -0.000 0.000 0.305 65 A C -2.119 175.426 177.584 -0.064 0.000 1.053 65 A CA -1.475 50.518 52.037 -0.074 0.000 0.726 65 A CB 1.055 19.998 19.000 -0.094 0.000 1.229 65 A HN 0.407 nan 8.150 nan 0.000 0.431 66 P HA -0.154 nan 4.420 nan 0.000 0.236 66 P C -0.029 177.258 177.300 -0.021 0.000 0.829 66 P CA 1.986 65.074 63.100 -0.020 0.000 1.112 66 P CB -0.049 31.653 31.700 0.002 0.000 0.704 67 L N -4.363 116.866 121.223 0.010 0.000 1.997 67 L HA -0.120 4.220 4.340 -0.000 0.000 0.543 67 L C 0.084 176.990 176.870 0.061 0.000 1.001 67 L CA 0.533 55.393 54.840 0.033 0.000 1.210 67 L CB -2.294 39.760 42.059 -0.008 0.000 1.886 67 L HN 0.475 nan 8.230 nan 0.000 0.996 68 H N 3.709 122.790 119.070 0.019 0.000 2.430 68 H HA 0.282 4.838 4.556 -0.000 0.000 0.393 68 H C 0.935 176.253 175.328 -0.017 0.000 2.109 68 H CA 1.524 57.599 56.048 0.046 0.000 1.418 68 H CB 0.737 30.559 29.762 0.101 0.000 1.556 68 H HN 0.894 nan 8.280 nan 0.000 0.524 69 A N 0.067 122.756 122.820 -0.218 0.000 2.456 69 A HA 0.036 4.356 4.320 -0.000 0.000 0.237 69 A C 1.944 179.573 177.584 0.076 0.000 1.217 69 A CA 0.493 52.388 52.037 -0.238 0.000 0.962 69 A CB -0.066 18.471 19.000 -0.772 0.000 1.079 69 A HN 0.576 nan 8.150 nan 0.000 0.536 70 S N 0.354 116.333 115.700 0.464 0.000 2.470 70 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 70 S C 1.689 176.424 174.600 0.224 0.000 1.006 70 S CA 1.143 59.586 58.200 0.404 0.000 0.934 70 S CB -0.285 63.194 63.200 0.466 0.000 0.778 70 S HN 0.514 nan 8.310 nan 0.000 0.517 71 K N 1.021 121.553 120.400 0.219 0.000 2.097 71 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 71 K C 1.156 177.803 176.600 0.078 0.000 1.050 71 K CA 1.263 57.625 56.287 0.125 0.000 0.938 71 K CB -0.399 32.175 32.500 0.123 0.000 0.718 71 K HN 0.535 nan 8.250 nan 0.000 0.442 72 V N -0.382 119.566 119.914 0.056 0.000 3.093 72 V HA 0.502 4.622 4.120 -0.000 0.000 0.320 72 V C -0.708 175.397 176.094 0.019 0.000 1.093 72 V CA -1.135 61.180 62.300 0.026 0.000 1.016 72 V CB 1.618 33.440 31.823 -0.002 0.000 1.096 72 V HN 0.198 nan 8.190 nan 0.000 0.452 73 R N 1.686 122.192 120.500 0.010 0.000 2.774 73 R HA 0.640 4.980 4.340 -0.000 0.000 0.272 73 R C -2.933 173.365 176.300 -0.004 0.000 1.000 73 R CA -1.825 54.279 56.100 0.007 0.000 0.906 73 R CB 1.819 32.130 30.300 0.018 0.000 1.227 73 R HN 0.574 nan 8.270 nan 0.000 0.468 74 P HA 0.285 nan 4.420 nan 0.000 0.293 74 P C -0.454 176.844 177.300 -0.004 0.000 1.298 74 P CA -0.261 62.832 63.100 -0.012 0.000 0.757 74 P CB 1.166 32.858 31.700 -0.013 0.000 1.262 75 I N -2.043 118.524 120.570 -0.005 0.000 2.785 75 I HA 0.195 4.365 4.170 -0.000 0.000 0.277 75 I C -2.105 174.011 176.117 -0.002 0.000 1.591 75 I CA -0.311 60.988 61.300 -0.001 0.000 1.150 75 I CB 0.100 38.100 38.000 0.000 0.000 1.550 75 I HN 0.411 nan 8.210 nan 0.000 0.414 76 C N 7.631 126.931 119.300 -0.001 0.000 2.898 76 C HA 0.674 5.134 4.460 -0.000 0.000 0.304 76 C C -2.265 172.725 174.990 -0.000 0.000 1.237 76 C CA -0.772 58.245 59.018 -0.001 0.000 1.529 76 C CB 2.202 29.941 27.740 -0.002 0.000 2.021 76 C HN 0.753 nan 8.230 nan 0.000 0.474 77 P HA -0.130 nan 4.420 nan 0.000 0.015 77 P C -0.227 177.074 177.300 0.001 0.000 0.566 77 P CA 2.079 65.180 63.100 0.000 0.000 1.034 77 P CB -0.654 31.046 31.700 -0.000 0.000 1.905 78 A N -2.166 120.655 122.820 0.002 0.000 2.811 78 A HA 0.428 4.748 4.320 -0.000 0.000 0.269 78 A C -1.074 176.512 177.584 0.003 0.000 1.011 78 A CA -0.015 52.024 52.037 0.003 0.000 0.540 78 A CB -0.045 18.957 19.000 0.003 0.000 1.626 78 A HN 0.368 nan 8.150 nan 0.000 0.777 79 C N 0.008 119.311 119.300 0.005 0.000 2.507 79 C HA 0.760 5.220 4.460 -0.000 0.000 0.319 79 C C 1.683 176.677 174.990 0.007 0.000 1.208 79 C CA 1.244 60.266 59.018 0.006 0.000 1.619 79 C CB 0.378 28.122 27.740 0.007 0.000 2.230 79 C HN 2.945 nan 8.230 nan 0.000 0.492 80 G N 3.878 112.683 108.800 0.008 0.000 2.684 80 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.342 80 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.342 80 G C -0.011 174.894 174.900 0.009 0.000 1.316 80 G CA 1.039 46.145 45.100 0.010 0.000 0.994 80 G HN 1.513 nan 8.290 nan 0.000 0.541 81 K N -1.372 119.035 120.400 0.012 0.000 6.128 81 K HA -0.107 4.213 4.320 -0.000 0.000 0.646 81 K C -2.425 174.183 176.600 0.014 0.000 2.516 81 K CA 0.259 56.553 56.287 0.012 0.000 1.948 81 K CB -0.822 31.684 32.500 0.010 0.000 2.706 81 K HN 0.493 nan 8.250 nan 0.000 0.158 82 P HA -0.067 nan 4.420 nan 0.000 0.278 82 P C 0.173 177.484 177.300 0.017 0.000 1.268 82 P CA 0.014 63.127 63.100 0.021 0.000 0.813 82 P CB 0.363 32.076 31.700 0.022 0.000 1.180 83 T N -2.679 111.887 114.554 0.020 0.000 2.870 83 T HA 0.751 5.101 4.350 -0.000 0.000 0.277 83 T C -0.409 174.302 174.700 0.019 0.000 1.000 83 T CA -0.944 61.167 62.100 0.017 0.000 0.982 83 T CB 1.248 70.128 68.868 0.019 0.000 1.249 83 T HN 0.292 nan 8.240 nan 0.000 0.589 84 R N -0.409 120.101 120.500 0.017 0.000 2.647 84 R HA 0.423 4.763 4.340 -0.000 0.000 0.260 84 R C -1.994 174.318 176.300 0.019 0.000 1.154 84 R CA -0.601 55.510 56.100 0.018 0.000 1.029 84 R CB 2.374 32.684 30.300 0.016 0.000 1.262 84 R HN 0.524 nan 8.270 nan 0.000 0.437 85 V N 4.407 124.334 119.914 0.021 0.000 2.320 85 V HA 0.319 4.439 4.120 -0.000 0.000 0.265 85 V C 0.574 176.683 176.094 0.024 0.000 1.048 85 V CA -0.268 62.046 62.300 0.022 0.000 0.865 85 V CB 0.885 32.723 31.823 0.024 0.000 1.043 85 V HN 0.504 nan 8.190 nan 0.000 0.474 86 R N 3.522 124.037 120.500 0.025 0.000 2.549 86 R HA 0.360 4.700 4.340 -0.000 0.000 0.267 86 R C 1.140 177.465 176.300 0.041 0.000 1.045 86 R CA -0.609 55.509 56.100 0.031 0.000 1.115 86 R CB 1.270 31.586 30.300 0.026 0.000 1.121 86 R HN 0.812 nan 8.270 nan 0.000 0.543 87 K N 1.646 122.079 120.400 0.056 0.000 2.011 87 K HA -0.128 4.192 4.320 -0.000 0.000 0.215 87 K C 0.074 176.729 176.600 0.091 0.000 0.978 87 K CA 0.978 57.314 56.287 0.082 0.000 1.028 87 K CB -0.048 32.528 32.500 0.127 0.000 0.968 87 K HN 0.562 nan 8.250 nan 0.000 0.511 88 K N -3.336 117.147 120.400 0.139 0.000 3.149 88 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 88 K C -0.627 176.120 176.600 0.244 0.000 1.233 88 K CA 0.648 57.016 56.287 0.135 0.000 0.827 88 K CB -1.207 31.343 32.500 0.083 0.000 2.024 88 K HN 0.464 nan 8.250 nan 0.000 0.619 89 F N -0.973 118.978 119.950 0.002 0.000 3.093 89 F HA -0.323 4.204 4.527 -0.000 0.000 0.283 89 F C 0.495 176.296 175.800 0.002 0.000 0.848 89 F CA 1.828 59.829 58.000 0.002 0.000 1.059 89 F CB -1.289 37.712 39.000 0.002 0.000 1.191 89 F HN 0.233 nan 8.300 nan 0.000 0.514 90 L N -4.839 116.441 121.223 0.096 0.000 1.472 90 L HA 0.384 4.724 4.340 -0.000 0.000 0.115 90 L C 0.738 177.622 176.870 0.023 0.000 1.417 90 L CA -0.049 54.817 54.840 0.043 0.000 1.136 90 L CB -0.336 41.761 42.059 0.062 0.000 2.347 90 L HN -0.100 nan 8.230 nan 0.000 0.464 91 E N 0.378 120.600 120.200 0.036 0.000 2.698 91 E HA 0.471 4.821 4.350 -0.000 0.000 0.185 91 E C -0.975 175.643 176.600 0.029 0.000 0.702 91 E CA -0.809 55.605 56.400 0.024 0.000 1.104 91 E CB 0.667 30.380 29.700 0.022 0.000 1.831 91 E HN 0.214 nan 8.360 nan 0.000 0.370 92 N N -0.145 118.570 118.700 0.025 0.000 2.352 92 N HA 0.383 5.123 4.740 -0.000 0.000 0.291 92 N C -1.687 173.838 175.510 0.024 0.000 1.040 92 N CA -0.400 52.666 53.050 0.026 0.000 0.864 92 N CB 2.023 40.523 38.487 0.021 0.000 1.440 92 N HN 0.538 nan 8.380 nan 0.000 0.483 93 G N 2.331 111.147 108.800 0.026 0.000 2.723 93 G HA2 0.342 4.302 3.960 -0.000 0.000 0.295 93 G HA3 0.342 4.302 3.960 -0.000 0.000 0.295 93 G C -0.856 174.055 174.900 0.018 0.000 1.464 93 G CA -0.827 44.286 45.100 0.020 0.000 1.012 93 G HN 0.629 nan 8.290 nan 0.000 0.522 94 K N 2.165 122.574 120.400 0.014 0.000 2.489 94 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 94 K C -0.319 176.288 176.600 0.011 0.000 1.000 94 K CA 0.074 56.368 56.287 0.013 0.000 1.012 94 K CB 1.213 33.718 32.500 0.009 0.000 0.903 94 K HN 0.310 nan 8.250 nan 0.000 0.485 95 K N 2.915 123.322 120.400 0.012 0.000 2.385 95 K HA 0.398 4.718 4.320 -0.000 0.000 0.248 95 K C -0.254 176.351 176.600 0.009 0.000 0.955 95 K CA -0.850 55.443 56.287 0.009 0.000 0.816 95 K CB 1.535 34.041 32.500 0.010 0.000 1.250 95 K HN 0.534 nan 8.250 nan 0.000 0.434 96 I N 1.275 121.849 120.570 0.007 0.000 3.244 96 I HA 0.205 4.375 4.170 -0.000 0.000 0.314 96 I C 0.674 176.796 176.117 0.007 0.000 1.043 96 I CA -0.587 60.717 61.300 0.007 0.000 1.099 96 I CB 0.620 38.623 38.000 0.005 0.000 1.449 96 I HN 0.475 nan 8.210 nan 0.000 0.625 97 R N 2.160 122.665 120.500 0.008 0.000 2.612 97 R HA 0.304 4.644 4.340 -0.000 0.000 0.273 97 R C -0.656 175.647 176.300 0.006 0.000 1.376 97 R CA 0.089 56.194 56.100 0.008 0.000 1.171 97 R CB -0.698 29.607 30.300 0.009 0.000 1.151 97 R HN 0.474 nan 8.270 nan 0.000 0.560 98 V N 2.042 121.959 119.914 0.005 0.000 5.714 98 V HA -0.284 3.836 4.120 -0.000 0.000 0.319 98 V C -0.082 176.014 176.094 0.002 0.000 0.357 98 V CA 0.744 63.045 62.300 0.003 0.000 0.723 98 V CB -3.172 28.653 31.823 0.003 0.000 0.496 98 V HN 0.784 nan 8.190 nan 0.000 1.475 99 C N -1.288 118.013 119.300 0.003 0.000 3.214 99 C HA 1.033 5.493 4.460 -0.000 0.000 0.378 99 C C 0.339 175.330 174.990 0.002 0.000 2.231 99 C CA 0.010 59.029 59.018 0.002 0.000 1.192 99 C CB 1.500 29.241 27.740 0.002 0.000 2.621 99 C HN 1.632 nan 8.230 nan 0.000 0.433 100 A N 0.291 123.112 122.820 0.002 0.000 2.599 100 A HA 0.825 5.145 4.320 -0.000 0.000 0.290 100 A C -0.920 176.665 177.584 0.001 0.000 1.101 100 A CA 0.103 52.142 52.037 0.002 0.000 0.674 100 A CB 1.045 20.046 19.000 0.002 0.000 1.277 100 A HN 1.256 nan 8.150 nan 0.000 0.419 101 K N -2.090 118.311 120.400 0.002 0.000 1.399 101 K HA 0.071 4.391 4.320 -0.000 0.000 0.763 101 K C -0.361 176.237 176.600 -0.003 0.000 2.532 101 K CA 1.025 57.312 56.287 -0.000 0.000 1.659 101 K CB -1.228 31.271 32.500 -0.001 0.000 2.789 101 K HN 2.849 nan 8.250 nan 0.000 0.162 102 C N 0.000 119.296 119.300 -0.007 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568