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 2qp1_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 I N -0.345 120.232 120.570 0.010 0.000 3.241 2 I HA 0.421 4.591 4.170 -0.000 0.000 0.333 2 I C -0.645 175.479 176.117 0.012 0.000 1.534 2 I CA -0.255 61.051 61.300 0.010 0.000 0.979 2 I CB -0.162 37.843 38.000 0.009 0.000 1.497 2 I HN 0.908 nan 8.210 nan 0.000 0.530 3 R N 0.553 121.061 120.500 0.013 0.000 2.857 3 R HA 0.287 4.627 4.340 -0.000 0.000 0.216 3 R C -0.463 175.846 176.300 0.015 0.000 1.555 3 R CA -0.428 55.681 56.100 0.015 0.000 1.408 3 R CB 0.165 30.476 30.300 0.018 0.000 1.553 3 R HN 0.120 nan 8.270 nan 0.000 0.708 4 E N 2.731 122.938 120.200 0.012 0.000 2.508 4 E HA -0.125 4.225 4.350 -0.000 0.000 0.266 4 E C 0.867 177.474 176.600 0.012 0.000 1.010 4 E CA 0.602 57.008 56.400 0.011 0.000 0.955 4 E CB 0.855 30.560 29.700 0.008 0.000 0.946 4 E HN 0.553 nan 8.360 nan 0.000 0.454 5 E N 3.844 124.050 120.200 0.010 0.000 2.333 5 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 5 E C 1.399 178.004 176.600 0.008 0.000 1.010 5 E CA 0.592 56.998 56.400 0.010 0.000 0.841 5 E CB 0.040 29.744 29.700 0.005 0.000 0.757 5 E HN 0.206 nan 8.360 nan 0.000 0.508 6 R N 0.755 121.259 120.500 0.007 0.000 2.189 6 R HA 0.004 4.344 4.340 -0.000 0.000 0.223 6 R C 1.861 178.166 176.300 0.009 0.000 1.092 6 R CA 0.663 56.766 56.100 0.006 0.000 0.989 6 R CB -0.284 30.019 30.300 0.005 0.000 0.876 6 R HN 0.389 nan 8.270 nan 0.000 0.457 7 L N 0.129 121.359 121.223 0.012 0.000 2.609 7 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 7 L C -0.068 176.814 176.870 0.020 0.000 1.087 7 L CA 0.301 55.150 54.840 0.015 0.000 0.874 7 L CB 0.087 42.155 42.059 0.015 0.000 1.114 7 L HN -0.014 nan 8.230 nan 0.000 0.488 8 L N 3.789 125.024 121.223 0.021 0.000 2.385 8 L HA 0.154 4.494 4.340 -0.000 0.000 0.285 8 L C 0.783 177.670 176.870 0.029 0.000 1.125 8 L CA 0.100 54.957 54.840 0.028 0.000 0.890 8 L CB 0.078 42.154 42.059 0.029 0.000 1.251 8 L HN 0.239 nan 8.230 nan 0.000 0.445 9 K N 1.994 122.415 120.400 0.036 0.000 2.575 9 K HA 0.008 4.328 4.320 -0.000 0.000 0.160 9 K C 0.620 177.249 176.600 0.048 0.000 1.410 9 K CA 0.045 56.353 56.287 0.035 0.000 1.112 9 K CB -0.795 31.716 32.500 0.018 0.000 1.247 9 K HN 0.232 nan 8.250 nan 0.000 0.510 10 V N 1.916 121.862 119.914 0.053 0.000 2.252 10 V HA -0.232 3.888 4.120 -0.000 0.000 0.255 10 V C 1.356 177.491 176.094 0.068 0.000 1.071 10 V CA 1.732 64.066 62.300 0.056 0.000 1.050 10 V CB -0.713 31.144 31.823 0.057 0.000 0.654 10 V HN 0.348 nan 8.190 nan 0.000 0.448 11 L N 1.710 122.987 121.223 0.091 0.000 2.694 11 L HA 0.012 4.352 4.340 -0.000 0.000 0.287 11 L C 1.674 178.599 176.870 0.092 0.000 1.249 11 L CA 0.956 55.864 54.840 0.113 0.000 1.177 11 L CB -1.954 40.225 42.059 0.200 0.000 1.435 11 L HN 0.402 nan 8.230 nan 0.000 0.440 12 R N 1.636 122.172 120.500 0.060 0.000 2.235 12 R HA 0.231 4.571 4.340 -0.000 0.000 0.213 12 R C 0.455 176.768 176.300 0.021 0.000 1.059 12 R CA 0.921 57.041 56.100 0.034 0.000 0.997 12 R CB 0.283 30.595 30.300 0.020 0.000 0.884 12 R HN 0.697 nan 8.270 nan 0.000 0.462 13 A N 0.834 123.672 122.820 0.031 0.000 2.585 13 A HA 0.299 4.619 4.320 -0.000 0.000 0.299 13 A C -2.846 174.754 177.584 0.027 0.000 1.047 13 A CA -1.277 50.769 52.037 0.015 0.000 0.723 13 A CB 1.370 20.346 19.000 -0.040 0.000 1.275 13 A HN -0.153 nan 8.150 nan 0.000 0.408 14 P HA 0.242 nan 4.420 nan 0.000 0.287 14 P C 0.082 177.388 177.300 0.010 0.000 1.307 14 P CA 0.318 63.439 63.100 0.034 0.000 0.777 14 P CB 1.156 32.888 31.700 0.053 0.000 0.883 15 H N 4.816 123.840 119.070 -0.077 0.000 2.265 15 H HA -0.035 4.521 4.556 -0.000 0.000 0.305 15 H C 0.244 175.532 175.328 -0.066 0.000 1.054 15 H CA 1.259 57.252 56.048 -0.091 0.000 1.296 15 H CB -0.706 29.024 29.762 -0.054 0.000 1.395 15 H HN 0.071 nan 8.280 nan 0.000 0.502 16 V N 1.438 121.276 119.914 -0.126 0.000 5.695 16 V HA -0.233 3.887 4.120 -0.000 0.000 0.267 16 V C -0.411 175.499 176.094 -0.307 0.000 0.705 16 V CA 1.180 63.379 62.300 -0.168 0.000 0.971 16 V CB -1.847 29.914 31.823 -0.103 0.000 1.119 16 V HN 0.551 nan 8.190 nan 0.000 0.429 17 S N 2.407 117.902 115.700 -0.341 0.000 2.564 17 S HA 0.703 5.173 4.470 -0.000 0.000 0.274 17 S C -0.189 174.365 174.600 -0.077 0.000 1.124 17 S CA -0.326 57.711 58.200 -0.272 0.000 0.869 17 S CB 2.560 65.479 63.200 -0.468 0.000 1.105 17 S HN 0.953 nan 8.310 nan 0.000 0.472 18 E N 0.559 120.732 120.200 -0.046 0.000 9.206 18 E HA -0.222 4.128 4.350 -0.000 0.000 0.451 18 E C -0.481 176.126 176.600 0.011 0.000 1.404 18 E CA 0.415 56.815 56.400 -0.001 0.000 2.438 18 E CB -0.010 29.709 29.700 0.031 0.000 1.038 18 E HN 0.606 nan 8.360 nan 0.000 0.406 19 K N 0.552 120.963 120.400 0.019 0.000 3.156 19 K HA -0.016 4.304 4.320 -0.000 0.000 0.276 19 K C 0.301 176.924 176.600 0.037 0.000 0.852 19 K CA 0.687 56.988 56.287 0.022 0.000 1.083 19 K CB -0.345 32.168 32.500 0.021 0.000 1.018 19 K HN 0.413 nan 8.250 nan 0.000 0.444 20 A N -0.440 122.408 122.820 0.047 0.000 1.962 20 A HA -0.002 4.318 4.320 -0.000 0.000 0.202 20 A C 1.753 179.375 177.584 0.064 0.000 2.303 20 A CA 0.536 52.618 52.037 0.074 0.000 1.341 20 A CB -0.694 18.371 19.000 0.109 0.000 1.044 20 A HN 0.392 nan 8.150 nan 0.000 0.583 21 S N 0.955 116.686 115.700 0.051 0.000 2.380 21 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 21 S C 1.973 176.571 174.600 -0.005 0.000 1.050 21 S CA 3.012 61.212 58.200 -0.001 0.000 1.100 21 S CB -1.930 61.257 63.200 -0.022 0.000 0.984 21 S HN 0.952 nan 8.310 nan 0.000 0.434 22 T N 1.642 116.190 114.554 -0.009 0.000 2.684 22 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 22 T C 2.089 176.792 174.700 0.006 0.000 1.036 22 T CA 1.529 63.623 62.100 -0.010 0.000 1.148 22 T CB -1.220 67.640 68.868 -0.014 0.000 0.863 22 T HN 0.708 nan 8.240 nan 0.000 0.436 23 A N 1.744 124.574 122.820 0.018 0.000 1.908 23 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 23 A C 2.499 180.102 177.584 0.032 0.000 1.181 23 A CA 1.826 53.878 52.037 0.025 0.000 0.627 23 A CB -0.731 18.290 19.000 0.033 0.000 0.818 23 A HN 0.395 nan 8.150 nan 0.000 0.445 24 M N -1.258 118.369 119.600 0.044 0.000 2.077 24 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 24 M C 2.067 178.386 176.300 0.032 0.000 1.070 24 M CA 1.840 57.175 55.300 0.058 0.000 1.125 24 M CB -1.155 31.503 32.600 0.098 0.000 1.339 24 M HN 0.474 nan 8.290 nan 0.000 0.409 25 E N 0.549 120.756 120.200 0.012 0.000 2.070 25 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 25 E C 1.151 177.753 176.600 0.003 0.000 1.004 25 E CA 1.233 57.632 56.400 -0.003 0.000 0.805 25 E CB -0.043 29.647 29.700 -0.017 0.000 0.744 25 E HN 0.101 nan 8.360 nan 0.000 0.451 26 K N -0.259 120.145 120.400 0.006 0.000 2.743 26 K HA 0.065 4.385 4.320 -0.000 0.000 0.219 26 K C 0.797 177.403 176.600 0.011 0.000 1.003 26 K CA 0.377 56.667 56.287 0.006 0.000 1.156 26 K CB 0.187 32.690 32.500 0.006 0.000 0.932 26 K HN 0.016 nan 8.250 nan 0.000 0.490 27 S N -0.394 115.314 115.700 0.013 0.000 2.786 27 S HA 0.017 4.487 4.470 -0.000 0.000 0.269 27 S C -0.288 174.322 174.600 0.016 0.000 1.040 27 S CA 0.285 58.494 58.200 0.016 0.000 1.099 27 S CB 0.109 63.323 63.200 0.022 0.000 0.936 27 S HN 0.563 nan 8.310 nan 0.000 0.450 28 N N 0.433 119.143 118.700 0.018 0.000 3.277 28 N HA 0.089 4.829 4.740 -0.000 0.000 0.291 28 N C -0.371 175.151 175.510 0.021 0.000 1.257 28 N CA 0.458 53.518 53.050 0.016 0.000 0.754 28 N CB -0.610 37.889 38.487 0.020 0.000 1.705 28 N HN 1.014 nan 8.380 nan 0.000 0.332 29 T N -1.438 113.130 114.554 0.023 0.000 0.541 29 T HA -0.131 4.219 4.350 -0.000 0.000 0.774 29 T C -0.116 174.575 174.700 -0.016 0.000 0.992 29 T CA 0.626 62.744 62.100 0.030 0.000 4.077 29 T CB -1.323 67.606 68.868 0.101 0.000 2.303 29 T HN 1.858 nan 8.240 nan 0.000 0.398 30 I N 0.295 120.838 120.570 -0.044 0.000 2.750 30 I HA 0.526 4.696 4.170 -0.000 0.000 0.283 30 I C -0.296 175.726 176.117 -0.157 0.000 1.464 30 I CA -0.667 60.569 61.300 -0.107 0.000 1.093 30 I CB 1.210 39.128 38.000 -0.137 0.000 1.417 30 I HN 1.206 nan 8.210 nan 0.000 0.424 31 V N 6.087 125.871 119.914 -0.216 0.000 2.973 31 V HA 0.942 5.062 4.120 -0.000 0.000 0.314 31 V C -0.727 175.312 176.094 -0.092 0.000 1.066 31 V CA -0.390 61.749 62.300 -0.268 0.000 1.021 31 V CB 1.626 33.184 31.823 -0.442 0.000 1.076 31 V HN 0.925 nan 8.190 nan 0.000 0.462 32 L N -0.816 120.395 121.223 -0.022 0.000 3.206 32 L HA 0.450 4.790 4.340 -0.000 0.000 0.260 32 L C -0.668 176.252 176.870 0.084 0.000 0.959 32 L CA -0.939 53.928 54.840 0.045 0.000 1.061 32 L CB 1.339 43.399 42.059 0.001 0.000 1.760 32 L HN 0.903 nan 8.230 nan 0.000 0.495 33 K N 2.172 122.617 120.400 0.074 0.000 2.491 33 K HA 0.364 4.684 4.320 -0.000 0.000 0.279 33 K C 0.034 176.691 176.600 0.096 0.000 1.026 33 K CA 0.453 56.792 56.287 0.086 0.000 1.070 33 K CB 0.705 33.114 32.500 -0.152 0.000 0.887 33 K HN 0.918 nan 8.250 nan 0.000 0.481 34 V N 2.145 122.147 119.914 0.146 0.000 2.562 34 V HA 0.521 4.641 4.120 -0.000 0.000 0.274 34 V C 0.287 176.446 176.094 0.108 0.000 1.075 34 V CA 0.015 62.379 62.300 0.106 0.000 1.204 34 V CB -0.645 31.233 31.823 0.092 0.000 1.478 34 V HN 1.127 nan 8.190 nan 0.000 0.622 35 A N 1.526 124.412 122.820 0.110 0.000 5.581 35 A HA -0.225 4.095 4.320 -0.000 0.000 0.286 35 A C 1.377 179.037 177.584 0.126 0.000 2.048 35 A CA 1.713 53.811 52.037 0.102 0.000 0.715 35 A CB -1.574 17.468 19.000 0.069 0.000 1.192 35 A HN 0.725 nan 8.150 nan 0.000 0.364 36 K N -2.204 118.248 120.400 0.087 0.000 2.658 36 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 36 K C 1.192 177.820 176.600 0.046 0.000 1.563 36 K CA 0.905 57.234 56.287 0.070 0.000 1.129 36 K CB 0.018 32.557 32.500 0.065 0.000 1.507 36 K HN 0.574 nan 8.250 nan 0.000 0.581 37 D N 1.580 122.006 120.400 0.043 0.000 2.075 37 D HA 0.000 4.640 4.640 -0.000 0.000 0.196 37 D C 1.345 177.664 176.300 0.032 0.000 0.985 37 D CA 1.550 55.569 54.000 0.032 0.000 0.834 37 D CB -0.289 40.529 40.800 0.029 0.000 0.987 37 D HN 0.280 nan 8.370 nan 0.000 0.452 38 A N -0.597 122.246 122.820 0.038 0.000 5.649 38 A HA -0.314 4.006 4.320 -0.000 0.000 0.334 38 A C 1.353 178.955 177.584 0.030 0.000 1.768 38 A CA 3.465 55.526 52.037 0.039 0.000 0.782 38 A CB -1.412 17.615 19.000 0.046 0.000 1.376 38 A HN 0.573 nan 8.150 nan 0.000 0.413 39 T N -2.993 111.578 114.554 0.028 0.000 5.063 39 T HA 0.109 4.459 4.350 -0.000 0.000 0.304 39 T C 0.698 175.410 174.700 0.021 0.000 1.004 39 T CA 1.583 63.696 62.100 0.021 0.000 0.503 39 T CB -1.202 67.678 68.868 0.020 0.000 0.746 39 T HN 2.022 nan 8.240 nan 0.000 0.503 40 K N -0.261 120.155 120.400 0.027 0.000 3.870 40 K HA -0.324 3.996 4.320 -0.000 0.000 0.370 40 K C 1.536 178.150 176.600 0.023 0.000 0.607 40 K CA 2.140 58.443 56.287 0.027 0.000 1.617 40 K CB -1.851 30.662 32.500 0.021 0.000 1.221 40 K HN 0.571 nan 8.250 nan 0.000 0.485 41 A N 1.123 123.955 122.820 0.020 0.000 1.897 41 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 41 A C 1.845 179.442 177.584 0.022 0.000 1.181 41 A CA 1.869 53.917 52.037 0.018 0.000 0.620 41 A CB -0.483 18.525 19.000 0.015 0.000 0.821 41 A HN 0.731 nan 8.150 nan 0.000 0.443 42 E N -0.514 119.700 120.200 0.024 0.000 2.250 42 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 42 E C 1.850 178.471 176.600 0.035 0.000 0.986 42 E CA 0.587 57.004 56.400 0.028 0.000 0.849 42 E CB -0.291 29.425 29.700 0.027 0.000 0.797 42 E HN 0.542 nan 8.360 nan 0.000 0.482 43 I N 1.167 121.759 120.570 0.036 0.000 2.567 43 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 43 I C 2.500 178.639 176.117 0.038 0.000 1.184 43 I CA 1.029 62.354 61.300 0.042 0.000 1.451 43 I CB -0.017 38.008 38.000 0.041 0.000 1.089 43 I HN 0.136 nan 8.210 nan 0.000 0.441 44 K N 0.940 121.359 120.400 0.032 0.000 1.980 44 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 44 K C 2.118 178.739 176.600 0.035 0.000 1.043 44 K CA 1.318 57.621 56.287 0.027 0.000 0.938 44 K CB -0.226 32.287 32.500 0.022 0.000 0.724 44 K HN 0.269 nan 8.250 nan 0.000 0.438 45 A N 1.084 123.925 122.820 0.035 0.000 2.076 45 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 45 A C 2.225 179.841 177.584 0.054 0.000 1.160 45 A CA 1.874 53.934 52.037 0.039 0.000 0.653 45 A CB -0.750 18.269 19.000 0.032 0.000 0.801 45 A HN 0.540 nan 8.150 nan 0.000 0.455 46 A N -0.440 122.417 122.820 0.061 0.000 1.858 46 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 46 A C 2.066 179.732 177.584 0.137 0.000 1.190 46 A CA 1.862 53.950 52.037 0.086 0.000 0.617 46 A CB -0.923 18.128 19.000 0.084 0.000 0.827 46 A HN 0.542 nan 8.150 nan 0.000 0.443 47 V N 0.312 120.298 119.914 0.120 0.000 3.141 47 V HA -0.159 3.961 4.120 -0.000 0.000 0.265 47 V C 2.410 178.592 176.094 0.146 0.000 1.126 47 V CA 1.429 63.819 62.300 0.149 0.000 1.141 47 V CB -0.762 31.055 31.823 -0.010 0.000 0.743 47 V HN 0.500 nan 8.190 nan 0.000 0.492 48 Q N 0.265 120.124 119.800 0.098 0.000 1.961 48 Q HA -0.052 4.288 4.340 -0.000 0.000 0.197 48 Q C 2.281 178.329 176.000 0.080 0.000 0.977 48 Q CA 1.023 56.871 55.803 0.076 0.000 0.830 48 Q CB -0.578 28.189 28.738 0.050 0.000 0.896 48 Q HN 0.381 nan 8.270 nan 0.000 0.437 49 K N 0.528 120.967 120.400 0.065 0.000 1.988 49 K HA -0.120 4.200 4.320 -0.000 0.000 0.221 49 K C 1.013 177.643 176.600 0.050 0.000 1.053 49 K CA 0.884 57.199 56.287 0.047 0.000 0.959 49 K CB -0.420 32.102 32.500 0.036 0.000 0.728 49 K HN 0.071 nan 8.250 nan 0.000 0.447 50 L N 0.321 121.583 121.223 0.064 0.000 2.475 50 L HA 0.059 4.399 4.340 -0.000 0.000 0.253 50 L C 1.589 178.545 176.870 0.144 0.000 1.198 50 L CA 0.568 55.418 54.840 0.017 0.000 0.814 50 L CB -0.748 41.293 42.059 -0.030 0.000 1.134 50 L HN 0.503 nan 8.230 nan 0.000 0.478 51 F N -1.654 118.298 119.950 0.002 0.000 2.619 51 F HA -0.389 4.138 4.527 -0.000 0.000 0.604 51 F C 1.056 176.858 175.800 0.003 0.000 0.498 51 F CA 1.562 59.564 58.000 0.002 0.000 0.749 51 F CB -0.818 38.184 39.000 0.004 0.000 1.621 51 F HN 0.745 nan 8.300 nan 0.000 0.256 52 E N -0.816 119.492 120.200 0.180 0.000 2.246 52 E HA -0.081 4.269 4.350 -0.000 0.000 0.211 52 E C -0.772 175.889 176.600 0.100 0.000 1.278 52 E CA 0.390 56.852 56.400 0.104 0.000 0.694 52 E CB -1.791 27.947 29.700 0.063 0.000 1.166 52 E HN 0.317 nan 8.360 nan 0.000 0.370 53 V N -0.374 119.600 119.914 0.101 0.000 3.158 53 V HA 0.248 4.368 4.120 -0.000 0.000 0.315 53 V C 1.516 177.632 176.094 0.036 0.000 1.148 53 V CA -0.923 61.412 62.300 0.059 0.000 1.042 53 V CB 1.798 33.643 31.823 0.037 0.000 1.101 53 V HN 0.084 nan 8.190 nan 0.000 0.448 54 E N 0.182 120.394 120.200 0.020 0.000 2.001 54 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 54 E C 0.125 176.731 176.600 0.010 0.000 0.994 54 E CA 1.257 57.665 56.400 0.015 0.000 0.815 54 E CB -0.041 29.665 29.700 0.010 0.000 0.770 54 E HN 0.538 nan 8.360 nan 0.000 0.453 55 V N 2.214 122.128 119.914 -0.000 0.000 3.677 55 V HA -0.219 3.901 4.120 -0.000 0.000 0.479 55 V C 0.997 177.094 176.094 0.004 0.000 0.682 55 V CA 1.208 63.505 62.300 -0.004 0.000 1.977 55 V CB -0.792 31.029 31.823 -0.004 0.000 2.402 55 V HN 0.465 nan 8.190 nan 0.000 0.501 56 E N 3.084 123.287 120.200 0.005 0.000 2.075 56 E HA 0.122 4.472 4.350 -0.000 0.000 0.190 56 E C 0.992 177.597 176.600 0.009 0.000 0.969 56 E CA 1.428 57.833 56.400 0.007 0.000 0.815 56 E CB 0.925 30.629 29.700 0.007 0.000 0.776 56 E HN 0.593 nan 8.360 nan 0.000 0.457 57 V N -0.729 119.192 119.914 0.011 0.000 3.426 57 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 57 V C -1.407 174.700 176.094 0.022 0.000 1.350 57 V CA -0.289 62.020 62.300 0.014 0.000 1.013 57 V CB 2.021 33.852 31.823 0.013 0.000 1.191 57 V HN 0.027 nan 8.190 nan 0.000 0.479 58 V N 2.478 122.410 119.914 0.030 0.000 3.019 58 V HA 0.397 4.517 4.120 -0.000 0.000 0.248 58 V C -2.109 174.015 176.094 0.049 0.000 1.660 58 V CA -0.718 61.611 62.300 0.047 0.000 0.874 58 V CB 1.477 33.322 31.823 0.035 0.000 1.161 58 V HN 0.915 nan 8.190 nan 0.000 0.491 59 N N 4.603 123.349 118.700 0.076 0.000 2.444 59 N HA 0.558 5.298 4.740 -0.000 0.000 0.262 59 N C -0.000 175.563 175.510 0.089 0.000 0.974 59 N CA 0.128 53.200 53.050 0.037 0.000 0.933 59 N CB 2.115 40.573 38.487 -0.048 0.000 1.137 59 N HN 0.943 nan 8.380 nan 0.000 0.498 60 T N -0.572 114.015 114.554 0.055 0.000 2.927 60 T HA 0.796 5.146 4.350 -0.000 0.000 0.281 60 T C -0.045 174.668 174.700 0.022 0.000 0.998 60 T CA -0.736 61.406 62.100 0.070 0.000 1.019 60 T CB 1.238 70.135 68.868 0.049 0.000 1.061 60 T HN 0.408 nan 8.240 nan 0.000 0.518 61 L N -0.552 120.679 121.223 0.013 0.000 2.592 61 L HA 0.737 5.077 4.340 -0.000 0.000 0.258 61 L C -1.127 175.677 176.870 -0.112 0.000 0.926 61 L CA -1.158 53.652 54.840 -0.051 0.000 0.885 61 L CB 1.199 43.220 42.059 -0.063 0.000 1.380 61 L HN 0.566 nan 8.230 nan 0.000 0.415 62 V N 2.001 121.833 119.914 -0.135 0.000 2.953 62 V HA 0.684 4.804 4.120 -0.000 0.000 0.304 62 V C 0.089 175.988 176.094 -0.325 0.000 1.073 62 V CA -0.605 61.574 62.300 -0.201 0.000 1.064 62 V CB 1.451 33.196 31.823 -0.130 0.000 1.047 62 V HN 0.627 nan 8.190 nan 0.000 0.478 63 V N 2.279 121.901 119.914 -0.487 0.000 2.487 63 V HA 0.346 4.466 4.120 -0.000 0.000 0.298 63 V C 0.612 176.497 176.094 -0.349 0.000 1.028 63 V CA -0.798 61.159 62.300 -0.572 0.000 0.860 63 V CB 1.382 32.485 31.823 -1.201 0.000 0.991 63 V HN 0.795 nan 8.190 nan 0.000 0.427 64 K N 2.757 123.029 120.400 -0.214 0.000 2.152 64 K HA 0.090 4.410 4.320 -0.000 0.000 0.206 64 K C 1.096 177.652 176.600 -0.073 0.000 1.048 64 K CA 1.093 57.310 56.287 -0.116 0.000 0.933 64 K CB -0.519 31.932 32.500 -0.081 0.000 0.721 64 K HN 1.326 nan 8.250 nan 0.000 0.447 65 G N 2.058 110.818 108.800 -0.066 0.000 3.445 65 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.634 65 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.634 65 G C -0.901 174.017 174.900 0.029 0.000 0.909 65 G CA -0.193 44.927 45.100 0.033 0.000 0.740 65 G HN 0.184 nan 8.290 nan 0.000 0.441 66 K N -0.148 120.278 120.400 0.043 0.000 2.455 66 K HA 0.360 4.680 4.320 -0.000 0.000 0.269 66 K C 0.470 177.081 176.600 0.019 0.000 0.972 66 K CA 0.252 56.555 56.287 0.027 0.000 0.938 66 K CB 1.404 33.925 32.500 0.035 0.000 0.931 66 K HN 1.030 nan 8.250 nan 0.000 0.507 67 V N 2.066 121.983 119.914 0.006 0.000 2.686 67 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 67 V C -1.916 174.169 176.094 -0.014 0.000 1.065 67 V CA -0.429 61.868 62.300 -0.004 0.000 0.894 67 V CB 1.445 33.265 31.823 -0.005 0.000 1.004 67 V HN 0.935 nan 8.190 nan 0.000 0.424 68 K N 4.537 124.919 120.400 -0.030 0.000 2.870 68 K HA 0.709 5.029 4.320 -0.000 0.000 0.290 68 K C -1.001 175.541 176.600 -0.097 0.000 1.070 68 K CA -0.733 55.526 56.287 -0.047 0.000 0.843 68 K CB 0.834 33.316 32.500 -0.031 0.000 1.475 68 K HN 0.894 nan 8.250 nan 0.000 0.359 69 R N -0.374 120.047 120.500 -0.132 0.000 2.900 69 R HA 0.233 4.573 4.340 -0.000 0.000 0.286 69 R C -1.315 174.843 176.300 -0.236 0.000 0.994 69 R CA -0.825 55.095 56.100 -0.300 0.000 0.837 69 R CB 0.650 30.759 30.300 -0.318 0.000 1.325 69 R HN 1.063 nan 8.270 nan 0.000 0.506 70 H N -0.262 118.814 119.070 0.009 0.000 2.547 70 H HA 0.660 5.216 4.556 -0.000 0.000 0.362 70 H C 0.815 176.147 175.328 0.007 0.000 1.181 70 H CA 0.271 56.323 56.048 0.007 0.000 1.376 70 H CB 0.605 30.371 29.762 0.007 0.000 1.488 70 H HN 0.990 nan 8.280 nan 0.000 0.583 71 G N 0.862 109.759 108.800 0.162 0.000 2.749 71 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.242 71 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.242 71 G C 0.819 175.756 174.900 0.062 0.000 1.364 71 G CA 0.289 45.447 45.100 0.098 0.000 0.888 71 G HN 0.934 nan 8.290 nan 0.000 0.566 72 Q N -0.548 119.279 119.800 0.046 0.000 2.181 72 Q HA -0.047 4.293 4.340 -0.000 0.000 0.205 72 Q C 1.325 177.341 176.000 0.026 0.000 0.980 72 Q CA 1.000 56.821 55.803 0.030 0.000 0.862 72 Q CB -0.040 28.712 28.738 0.024 0.000 0.905 72 Q HN 0.549 nan 8.270 nan 0.000 0.429 73 R N 0.643 121.165 120.500 0.038 0.000 2.531 73 R HA 0.507 4.846 4.340 -0.000 0.000 0.273 73 R C -0.546 175.757 176.300 0.004 0.000 1.070 73 R CA -0.386 55.730 56.100 0.027 0.000 1.112 73 R CB 0.973 31.299 30.300 0.045 0.000 1.049 73 R HN 0.096 nan 8.270 nan 0.000 0.508 74 I N -0.875 119.685 120.570 -0.016 0.000 2.994 74 I HA 0.501 4.671 4.170 -0.000 0.000 0.306 74 I C -0.626 175.462 176.117 -0.047 0.000 1.195 74 I CA -0.403 60.868 61.300 -0.048 0.000 1.001 74 I CB 2.481 40.462 38.000 -0.032 0.000 1.244 74 I HN 0.664 nan 8.210 nan 0.000 0.437 75 G N 3.788 112.547 108.800 -0.068 0.000 2.524 75 G HA2 0.693 4.653 3.960 -0.000 0.000 0.310 75 G HA3 0.693 4.653 3.960 -0.000 0.000 0.310 75 G C -1.710 173.171 174.900 -0.031 0.000 1.279 75 G CA -0.679 44.394 45.100 -0.046 0.000 0.974 75 G HN 0.635 nan 8.290 nan 0.000 0.484 76 R N 0.591 121.083 120.500 -0.012 0.000 2.740 76 R HA 0.508 4.848 4.340 -0.000 0.000 0.282 76 R C -0.021 176.288 176.300 0.015 0.000 0.969 76 R CA -0.778 55.322 56.100 0.000 0.000 0.918 76 R CB 1.708 32.010 30.300 0.003 0.000 1.175 76 R HN 0.582 nan 8.270 nan 0.000 0.464 77 R N 0.738 121.256 120.500 0.030 0.000 2.546 77 R HA 0.303 4.643 4.340 -0.000 0.000 0.266 77 R C -0.026 176.316 176.300 0.070 0.000 1.086 77 R CA -0.512 55.620 56.100 0.055 0.000 1.160 77 R CB 1.031 31.378 30.300 0.079 0.000 1.138 77 R HN 0.526 nan 8.270 nan 0.000 0.567 78 S N 0.260 116.021 115.700 0.102 0.000 2.669 78 S HA 0.177 4.647 4.470 -0.000 0.000 0.270 78 S C -0.705 174.003 174.600 0.180 0.000 1.225 78 S CA -0.625 57.646 58.200 0.118 0.000 0.991 78 S CB 0.772 64.042 63.200 0.116 0.000 0.987 78 S HN 0.374 nan 8.310 nan 0.000 0.552 79 D N 1.238 121.722 120.400 0.141 0.000 2.256 79 D HA 0.522 5.162 4.640 -0.000 0.000 0.246 79 D C -0.403 175.999 176.300 0.171 0.000 1.042 79 D CA -0.428 53.617 54.000 0.076 0.000 0.841 79 D CB 0.750 41.539 40.800 -0.019 0.000 1.223 79 D HN 0.488 nan 8.370 nan 0.000 0.470 80 W N 0.058 121.351 121.300 -0.013 0.000 3.021 80 W HA 0.629 5.289 4.660 -0.000 0.000 0.337 80 W C -0.532 175.978 176.519 -0.015 0.000 1.171 80 W CA -1.091 56.247 57.345 -0.013 0.000 1.060 80 W CB 0.549 29.999 29.460 -0.017 0.000 1.472 80 W HN 0.099 nan 8.180 nan 0.000 0.594 81 K N 1.143 121.699 120.400 0.259 0.000 2.166 81 K HA 0.430 4.750 4.320 -0.000 0.000 0.245 81 K C -0.754 175.977 176.600 0.218 0.000 0.967 81 K CA -0.617 55.736 56.287 0.111 0.000 0.863 81 K CB 2.285 34.847 32.500 0.104 0.000 1.107 81 K HN 0.385 nan 8.250 nan 0.000 0.436 82 K N 0.712 121.172 120.400 0.099 0.000 2.221 82 K HA 0.472 4.792 4.320 -0.000 0.000 0.243 82 K C -0.197 176.493 176.600 0.151 0.000 0.968 82 K CA -0.406 55.974 56.287 0.156 0.000 0.846 82 K CB 1.729 34.302 32.500 0.122 0.000 1.141 82 K HN 0.688 nan 8.250 nan 0.000 0.434 83 A N 1.831 124.709 122.820 0.097 0.000 2.070 83 A HA 0.147 4.467 4.320 -0.000 0.000 0.221 83 A C -0.570 177.106 177.584 0.153 0.000 1.603 83 A CA 0.507 52.586 52.037 0.069 0.000 0.639 83 A CB -0.707 18.287 19.000 -0.010 0.000 1.235 83 A HN 0.849 nan 8.150 nan 0.000 0.518 84 Y N -1.268 119.042 120.300 0.016 0.000 2.973 84 Y HA -0.172 4.378 4.550 -0.000 0.000 0.153 84 Y C 1.037 176.930 175.900 -0.011 0.000 1.748 84 Y CA 0.049 58.151 58.100 0.003 0.000 0.920 84 Y CB -1.832 36.629 38.460 0.002 0.000 1.478 84 Y HN 0.103 nan 8.280 nan 0.000 0.366 85 V N -0.367 119.583 119.914 0.060 0.000 2.374 85 V HA -0.036 4.084 4.120 -0.000 0.000 0.241 85 V C 1.182 177.289 176.094 0.023 0.000 1.034 85 V CA 1.155 63.468 62.300 0.022 0.000 1.037 85 V CB -0.177 31.617 31.823 -0.047 0.000 0.682 85 V HN 1.095 nan 8.190 nan 0.000 0.463 86 T N 0.106 114.667 114.554 0.012 0.000 0.548 86 T HA -0.189 4.161 4.350 -0.000 0.000 0.773 86 T C -1.004 173.694 174.700 -0.004 0.000 0.992 86 T CA 0.162 62.269 62.100 0.013 0.000 4.072 86 T CB -1.866 67.021 68.868 0.032 0.000 2.300 86 T HN 0.368 nan 8.240 nan 0.000 0.397 87 L N 3.913 125.129 121.223 -0.010 0.000 2.325 87 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 87 L C 1.856 178.726 176.870 -0.001 0.000 1.023 87 L CA -1.535 53.299 54.840 -0.010 0.000 0.811 87 L CB 1.180 43.227 42.059 -0.019 0.000 1.249 87 L HN 0.547 nan 8.230 nan 0.000 0.431 88 K N 1.375 121.777 120.400 0.003 0.000 1.998 88 K HA -0.193 4.127 4.320 -0.000 0.000 0.228 88 K C 0.786 177.389 176.600 0.005 0.000 1.053 88 K CA 1.945 58.235 56.287 0.005 0.000 0.988 88 K CB 0.140 32.644 32.500 0.007 0.000 0.735 88 K HN 0.665 nan 8.250 nan 0.000 0.448 89 E N -2.917 117.287 120.200 0.005 0.000 2.671 89 E HA 0.099 4.449 4.350 -0.000 0.000 0.204 89 E C 1.064 177.668 176.600 0.007 0.000 0.940 89 E CA 0.306 56.709 56.400 0.006 0.000 1.328 89 E CB 0.631 30.334 29.700 0.006 0.000 1.214 89 E HN 0.366 nan 8.360 nan 0.000 0.624 90 G N 1.434 110.238 108.800 0.008 0.000 2.882 90 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.206 90 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.206 90 G C 0.632 175.538 174.900 0.010 0.000 1.155 90 G CA -0.038 45.069 45.100 0.011 0.000 0.800 90 G HN 0.066 nan 8.290 nan 0.000 0.524 91 Q N 0.524 120.326 119.800 0.004 0.000 2.318 91 Q HA 0.091 4.431 4.340 -0.000 0.000 0.270 91 Q C 0.332 176.335 176.000 0.006 0.000 1.237 91 Q CA 0.245 56.048 55.803 0.001 0.000 0.937 91 Q CB -0.010 28.727 28.738 -0.002 0.000 1.375 91 Q HN 0.590 nan 8.270 nan 0.000 0.452 92 N N 1.134 119.841 118.700 0.011 0.000 3.039 92 N HA 0.141 4.881 4.740 -0.000 0.000 0.231 92 N C 0.025 175.544 175.510 0.016 0.000 1.053 92 N CA -0.617 52.441 53.050 0.014 0.000 1.191 92 N CB 0.349 38.847 38.487 0.020 0.000 1.597 92 N HN 0.206 nan 8.380 nan 0.000 0.585 93 L N 0.000 121.239 121.223 0.026 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.858 54.840 0.031 0.000 0.813 93 L CB 0.000 42.091 42.059 0.054 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502