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 2qov_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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N -1.207 119.365 120.570 0.004 0.000 4.263 2 I HA 0.371 4.541 4.170 -0.000 0.000 0.335 2 I C -0.710 175.409 176.117 0.004 0.000 1.389 2 I CA -0.141 61.162 61.300 0.004 0.000 1.156 2 I CB 0.261 38.264 38.000 0.005 0.000 1.510 2 I HN 0.842 nan 8.210 nan 0.000 0.566 3 R N 1.446 121.948 120.500 0.004 0.000 2.734 3 R HA 0.401 4.741 4.340 -0.000 0.000 0.268 3 R C -0.493 175.808 176.300 0.000 0.000 1.785 3 R CA -0.493 55.609 56.100 0.003 0.000 1.461 3 R CB 0.907 31.211 30.300 0.006 0.000 1.308 3 R HN 0.032 nan 8.270 nan 0.000 0.586 4 E N 2.909 123.108 120.200 -0.001 0.000 2.534 4 E HA -0.140 4.210 4.350 -0.000 0.000 0.264 4 E C 0.669 177.265 176.600 -0.007 0.000 0.981 4 E CA 0.523 56.921 56.400 -0.004 0.000 0.948 4 E CB 0.793 30.490 29.700 -0.004 0.000 0.934 4 E HN 0.641 nan 8.360 nan 0.000 0.459 5 E N 3.735 123.928 120.200 -0.011 0.000 2.510 5 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 5 E C 1.198 177.787 176.600 -0.018 0.000 1.072 5 E CA 0.260 56.650 56.400 -0.018 0.000 0.883 5 E CB 0.145 29.831 29.700 -0.023 0.000 0.818 5 E HN 0.178 nan 8.360 nan 0.000 0.548 6 R N 0.552 121.045 120.500 -0.013 0.000 2.193 6 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 6 R C 1.648 177.942 176.300 -0.010 0.000 1.055 6 R CA 0.503 56.596 56.100 -0.012 0.000 0.995 6 R CB -0.095 30.200 30.300 -0.009 0.000 0.893 6 R HN 0.350 nan 8.270 nan 0.000 0.459 7 L N 0.252 121.470 121.223 -0.008 0.000 2.701 7 L HA 0.245 4.585 4.340 -0.000 0.000 0.238 7 L C 0.252 177.119 176.870 -0.005 0.000 1.106 7 L CA 0.251 55.089 54.840 -0.004 0.000 0.898 7 L CB 0.113 42.172 42.059 -0.000 0.000 1.188 7 L HN 0.032 nan 8.230 nan 0.000 0.508 8 L N 3.662 124.879 121.223 -0.010 0.000 2.436 8 L HA 0.031 4.371 4.340 -0.000 0.000 0.244 8 L C 0.464 177.319 176.870 -0.024 0.000 1.396 8 L CA 0.294 55.126 54.840 -0.013 0.000 1.217 8 L CB -0.369 41.680 42.059 -0.017 0.000 1.420 8 L HN 0.215 nan 8.230 nan 0.000 0.434 9 K N 0.072 120.462 120.400 -0.015 0.000 3.257 9 K HA 0.133 4.452 4.320 -0.000 0.000 0.196 9 K C 0.498 177.097 176.600 -0.002 0.000 1.089 9 K CA -0.125 56.149 56.287 -0.022 0.000 0.959 9 K CB -0.302 32.182 32.500 -0.026 0.000 0.719 9 K HN 0.087 nan 8.250 nan 0.000 0.446 10 V N 0.573 120.495 119.914 0.013 0.000 2.515 10 V HA -0.107 4.013 4.120 -0.000 0.000 0.250 10 V C 1.158 177.277 176.094 0.041 0.000 1.058 10 V CA 0.870 63.187 62.300 0.029 0.000 1.064 10 V CB -0.515 31.331 31.823 0.038 0.000 0.675 10 V HN 0.373 nan 8.190 nan 0.000 0.461 11 L N 1.632 122.886 121.223 0.053 0.000 2.450 11 L HA 0.108 4.448 4.340 -0.000 0.000 0.256 11 L C 1.760 178.662 176.870 0.053 0.000 1.374 11 L CA 0.781 55.672 54.840 0.085 0.000 1.210 11 L CB -1.890 40.264 42.059 0.159 0.000 1.394 11 L HN 0.334 nan 8.230 nan 0.000 0.438 12 R N 1.429 121.946 120.500 0.028 0.000 2.120 12 R HA 0.071 4.411 4.340 -0.000 0.000 0.234 12 R C 0.465 176.761 176.300 -0.007 0.000 1.123 12 R CA 1.137 57.238 56.100 0.002 0.000 0.975 12 R CB 0.357 30.648 30.300 -0.015 0.000 0.866 12 R HN 0.652 nan 8.270 nan 0.000 0.446 13 A N 0.392 123.211 122.820 -0.001 0.000 2.582 13 A HA 0.339 4.659 4.320 -0.000 0.000 0.297 13 A C -2.759 174.831 177.584 0.009 0.000 1.059 13 A CA -1.184 50.847 52.037 -0.011 0.000 0.705 13 A CB 1.720 20.678 19.000 -0.070 0.000 1.279 13 A HN -0.124 nan 8.150 nan 0.000 0.404 14 P HA 0.170 nan 4.420 nan 0.000 0.280 14 P C 0.268 177.574 177.300 0.011 0.000 1.386 14 P CA 0.313 63.426 63.100 0.021 0.000 0.899 14 P CB 0.617 32.323 31.700 0.010 0.000 1.098 15 H N 5.203 124.230 119.070 -0.073 0.000 2.253 15 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 15 H C 0.366 175.666 175.328 -0.047 0.000 1.067 15 H CA 1.572 57.571 56.048 -0.081 0.000 1.245 15 H CB -0.878 28.856 29.762 -0.047 0.000 1.364 15 H HN 0.086 nan 8.280 nan 0.000 0.494 16 V N 1.174 120.989 119.914 -0.164 0.000 5.580 16 V HA -0.232 3.888 4.120 -0.000 0.000 0.301 16 V C -0.424 175.463 176.094 -0.345 0.000 0.703 16 V CA 1.275 63.458 62.300 -0.195 0.000 1.110 16 V CB -1.694 30.064 31.823 -0.107 0.000 1.297 16 V HN 0.589 nan 8.190 nan 0.000 0.440 17 S N 3.731 119.189 115.700 -0.403 0.000 2.543 17 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 17 S C -0.441 174.095 174.600 -0.107 0.000 1.148 17 S CA -0.761 57.256 58.200 -0.305 0.000 0.914 17 S CB 2.398 65.306 63.200 -0.487 0.000 1.096 17 S HN 0.845 nan 8.310 nan 0.000 0.471 18 E N 1.108 121.277 120.200 -0.053 0.000 8.683 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.467 18 E C 0.528 177.138 176.600 0.016 0.000 1.143 18 E CA 0.497 56.895 56.400 -0.003 0.000 1.985 18 E CB -0.133 29.583 29.700 0.027 0.000 1.008 18 E HN 0.839 nan 8.360 nan 0.000 0.308 19 K N 0.612 121.025 120.400 0.022 0.000 2.148 19 K HA -0.339 3.981 4.320 -0.000 0.000 0.213 19 K C 1.965 178.593 176.600 0.047 0.000 1.050 19 K CA 2.428 58.732 56.287 0.028 0.000 0.932 19 K CB -0.304 32.212 32.500 0.026 0.000 0.717 19 K HN 0.578 nan 8.250 nan 0.000 0.462 20 A N 1.813 124.674 122.820 0.068 0.000 1.852 20 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 20 A C 2.389 180.049 177.584 0.127 0.000 1.215 20 A CA 2.956 55.058 52.037 0.109 0.000 0.641 20 A CB -1.256 17.829 19.000 0.142 0.000 0.838 20 A HN 0.505 nan 8.150 nan 0.000 0.450 21 S N -0.226 115.540 115.700 0.111 0.000 2.380 21 S HA -0.245 4.225 4.470 -0.000 0.000 0.217 21 S C 2.022 176.660 174.600 0.063 0.000 1.036 21 S CA 2.744 61.004 58.200 0.099 0.000 1.050 21 S CB -1.992 61.224 63.200 0.026 0.000 1.016 21 S HN 0.893 nan 8.310 nan 0.000 0.419 22 T N 2.396 116.965 114.554 0.026 0.000 2.653 22 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 22 T C 1.979 176.693 174.700 0.024 0.000 1.037 22 T CA 1.976 64.085 62.100 0.014 0.000 1.159 22 T CB -1.461 67.409 68.868 0.004 0.000 0.859 22 T HN 0.750 nan 8.240 nan 0.000 0.449 23 A N 2.441 125.282 122.820 0.035 0.000 1.834 23 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 23 A C 2.087 179.692 177.584 0.034 0.000 1.203 23 A CA 1.599 53.654 52.037 0.031 0.000 0.621 23 A CB -0.672 18.349 19.000 0.035 0.000 0.841 23 A HN 0.481 nan 8.150 nan 0.000 0.446 24 M N -0.329 119.305 119.600 0.058 0.000 3.168 24 M HA 0.103 4.583 4.480 -0.000 0.000 0.202 24 M C 0.794 177.136 176.300 0.070 0.000 1.310 24 M CA 0.899 56.236 55.300 0.061 0.000 1.302 24 M CB -0.491 32.166 32.600 0.096 0.000 1.484 24 M HN 0.693 nan 8.290 nan 0.000 0.434 25 E N 0.227 120.451 120.200 0.041 0.000 3.297 25 E HA 0.100 4.450 4.350 -0.000 0.000 0.232 25 E C 0.986 177.591 176.600 0.008 0.000 1.143 25 E CA 0.343 56.758 56.400 0.024 0.000 1.741 25 E CB 0.484 30.195 29.700 0.019 0.000 1.925 25 E HN 0.005 nan 8.360 nan 0.000 0.924 26 K N 0.408 120.813 120.400 0.007 0.000 2.551 26 K HA 0.163 4.483 4.320 -0.000 0.000 0.192 26 K C 1.137 177.738 176.600 0.002 0.000 1.027 26 K CA 0.737 57.025 56.287 0.001 0.000 1.059 26 K CB 0.695 33.196 32.500 0.001 0.000 0.831 26 K HN 0.067 nan 8.250 nan 0.000 0.508 27 S N 0.421 116.124 115.700 0.005 0.000 2.930 27 S HA 0.046 4.515 4.470 -0.000 0.000 0.253 27 S C -0.050 174.551 174.600 0.002 0.000 1.083 27 S CA -0.079 58.122 58.200 0.003 0.000 0.836 27 S CB 0.224 63.425 63.200 0.003 0.000 0.814 27 S HN 0.498 nan 8.310 nan 0.000 0.467 28 N N 0.146 118.849 118.700 0.006 0.000 3.836 28 N HA 0.171 4.911 4.740 -0.000 0.000 0.229 28 N C -0.542 174.979 175.510 0.018 0.000 1.375 28 N CA 0.241 53.295 53.050 0.006 0.000 0.838 28 N CB 0.087 38.574 38.487 0.000 0.000 1.447 28 N HN 0.579 nan 8.380 nan 0.000 0.458 29 T N -1.353 113.213 114.554 0.020 0.000 0.541 29 T HA -0.184 4.166 4.350 -0.000 0.000 0.774 29 T C -0.300 174.429 174.700 0.047 0.000 0.992 29 T CA 0.544 62.669 62.100 0.042 0.000 4.077 29 T CB -1.147 67.761 68.868 0.067 0.000 2.303 29 T HN 1.407 nan 8.240 nan 0.000 0.398 30 I N 0.122 120.737 120.570 0.075 0.000 2.842 30 I HA 0.673 4.843 4.170 -0.000 0.000 0.297 30 I C -0.490 175.679 176.117 0.087 0.000 1.380 30 I CA -0.764 60.566 61.300 0.049 0.000 1.018 30 I CB 1.900 39.878 38.000 -0.036 0.000 1.311 30 I HN 1.226 nan 8.210 nan 0.000 0.439 31 V N 5.546 125.496 119.914 0.061 0.000 2.881 31 V HA 0.948 5.068 4.120 -0.000 0.000 0.316 31 V C -0.985 175.138 176.094 0.048 0.000 1.070 31 V CA -0.515 61.799 62.300 0.024 0.000 0.976 31 V CB 1.658 33.482 31.823 0.001 0.000 1.038 31 V HN 0.978 nan 8.190 nan 0.000 0.446 32 L N -0.713 120.549 121.223 0.065 0.000 2.983 32 L HA 0.472 4.812 4.340 -0.000 0.000 0.249 32 L C -0.817 176.104 176.870 0.084 0.000 0.963 32 L CA -1.045 53.852 54.840 0.095 0.000 1.011 32 L CB 1.631 43.724 42.059 0.057 0.000 1.607 32 L HN 0.927 nan 8.230 nan 0.000 0.447 33 K N 2.198 122.614 120.400 0.026 0.000 2.412 33 K HA 0.444 4.764 4.320 -0.000 0.000 0.284 33 K C -0.100 176.522 176.600 0.038 0.000 1.046 33 K CA 0.129 56.398 56.287 -0.030 0.000 0.999 33 K CB 0.916 33.209 32.500 -0.345 0.000 0.941 33 K HN 0.832 nan 8.250 nan 0.000 0.474 34 V N 1.806 121.785 119.914 0.108 0.000 2.572 34 V HA 0.552 4.672 4.120 -0.000 0.000 0.274 34 V C -0.004 176.143 176.094 0.089 0.000 1.075 34 V CA -0.125 62.226 62.300 0.085 0.000 1.237 34 V CB -0.644 31.231 31.823 0.087 0.000 1.517 34 V HN 1.088 nan 8.190 nan 0.000 0.616 35 A N 1.438 124.309 122.820 0.085 0.000 6.861 35 A HA -0.141 4.179 4.320 -0.000 0.000 0.278 35 A C 1.266 178.918 177.584 0.113 0.000 2.084 35 A CA 1.083 53.171 52.037 0.084 0.000 0.701 35 A CB -0.843 18.188 19.000 0.052 0.000 1.283 35 A HN 0.688 nan 8.150 nan 0.000 0.398 36 K N -0.697 119.759 120.400 0.094 0.000 2.242 36 K HA -0.010 4.310 4.320 -0.000 0.000 0.200 36 K C 1.213 177.842 176.600 0.048 0.000 1.050 36 K CA 1.620 57.955 56.287 0.079 0.000 0.981 36 K CB -0.222 32.321 32.500 0.072 0.000 0.795 36 K HN 0.661 nan 8.250 nan 0.000 0.477 37 D N 0.816 121.241 120.400 0.042 0.000 2.087 37 D HA -0.006 4.634 4.640 -0.000 0.000 0.203 37 D C 1.054 177.373 176.300 0.031 0.000 0.976 37 D CA 1.592 55.611 54.000 0.030 0.000 0.865 37 D CB -0.537 40.278 40.800 0.026 0.000 1.005 37 D HN 0.286 nan 8.370 nan 0.000 0.449 38 A N -1.260 121.580 122.820 0.034 0.000 6.022 38 A HA -0.246 4.074 4.320 -0.000 0.000 0.308 38 A C 1.178 178.779 177.584 0.029 0.000 1.896 38 A CA 2.482 54.541 52.037 0.036 0.000 0.781 38 A CB -1.397 17.631 19.000 0.046 0.000 1.249 38 A HN 0.485 nan 8.150 nan 0.000 0.403 39 T N -2.017 112.556 114.554 0.031 0.000 3.669 39 T HA 0.246 4.596 4.350 -0.000 0.000 0.294 39 T C 0.746 175.464 174.700 0.030 0.000 0.884 39 T CA 1.455 63.571 62.100 0.026 0.000 0.815 39 T CB -0.675 68.206 68.868 0.022 0.000 1.215 39 T HN 1.979 nan 8.240 nan 0.000 0.815 40 K N 0.088 120.510 120.400 0.037 0.000 3.517 40 K HA -0.302 4.018 4.320 -0.000 0.000 0.320 40 K C 1.351 177.975 176.600 0.039 0.000 0.769 40 K CA 1.962 58.274 56.287 0.042 0.000 1.397 40 K CB -1.821 30.702 32.500 0.039 0.000 1.376 40 K HN 0.418 nan 8.250 nan 0.000 0.456 41 A N 0.941 123.780 122.820 0.032 0.000 2.072 41 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 41 A C 1.768 179.369 177.584 0.029 0.000 1.156 41 A CA 1.349 53.403 52.037 0.028 0.000 0.701 41 A CB -0.309 18.704 19.000 0.022 0.000 0.816 41 A HN 0.732 nan 8.150 nan 0.000 0.458 42 E N -0.575 119.643 120.200 0.030 0.000 2.290 42 E HA 0.082 4.432 4.350 -0.000 0.000 0.197 42 E C 1.813 178.436 176.600 0.038 0.000 0.948 42 E CA 0.325 56.742 56.400 0.029 0.000 0.895 42 E CB -0.397 29.317 29.700 0.023 0.000 0.865 42 E HN 0.460 nan 8.360 nan 0.000 0.486 43 I N 1.367 121.965 120.570 0.046 0.000 2.530 43 I HA -0.245 3.925 4.170 -0.000 0.000 0.257 43 I C 2.399 178.559 176.117 0.072 0.000 1.179 43 I CA 1.153 62.490 61.300 0.061 0.000 1.440 43 I CB 0.001 38.041 38.000 0.067 0.000 1.087 43 I HN 0.126 nan 8.210 nan 0.000 0.440 44 K N 1.047 121.482 120.400 0.060 0.000 1.995 44 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 44 K C 2.142 178.778 176.600 0.059 0.000 1.041 44 K CA 1.299 57.623 56.287 0.061 0.000 0.942 44 K CB -0.253 32.275 32.500 0.047 0.000 0.731 44 K HN 0.303 nan 8.250 nan 0.000 0.439 45 A N 1.214 124.060 122.820 0.044 0.000 2.032 45 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 45 A C 2.250 179.855 177.584 0.035 0.000 1.165 45 A CA 2.017 54.075 52.037 0.035 0.000 0.645 45 A CB -0.760 18.254 19.000 0.023 0.000 0.807 45 A HN 0.555 nan 8.150 nan 0.000 0.453 46 A N -0.465 122.380 122.820 0.041 0.000 1.845 46 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 46 A C 2.083 179.701 177.584 0.057 0.000 1.195 46 A CA 1.811 53.867 52.037 0.032 0.000 0.616 46 A CB -1.042 17.983 19.000 0.043 0.000 0.832 46 A HN 0.549 nan 8.150 nan 0.000 0.443 47 V N 0.463 120.460 119.914 0.139 0.000 3.026 47 V HA -0.205 3.915 4.120 -0.000 0.000 0.265 47 V C 2.480 178.685 176.094 0.184 0.000 1.121 47 V CA 1.694 64.156 62.300 0.270 0.000 1.142 47 V CB -0.863 31.107 31.823 0.245 0.000 0.730 47 V HN 0.511 nan 8.190 nan 0.000 0.503 48 Q N -0.119 119.739 119.800 0.097 0.000 2.036 48 Q HA -0.017 4.323 4.340 -0.000 0.000 0.195 48 Q C 2.311 178.336 176.000 0.042 0.000 0.971 48 Q CA 1.005 56.848 55.803 0.068 0.000 0.826 48 Q CB -0.426 28.339 28.738 0.045 0.000 0.896 48 Q HN 0.435 nan 8.270 nan 0.000 0.449 49 K N 0.351 120.758 120.400 0.012 0.000 1.969 49 K HA -0.060 4.260 4.320 -0.000 0.000 0.216 49 K C 1.150 177.721 176.600 -0.048 0.000 1.048 49 K CA 0.707 56.983 56.287 -0.018 0.000 0.948 49 K CB -0.566 31.913 32.500 -0.034 0.000 0.726 49 K HN 0.133 nan 8.250 nan 0.000 0.442 50 L N 0.382 121.532 121.223 -0.121 0.000 2.439 50 L HA 0.118 4.458 4.340 -0.000 0.000 0.261 50 L C 1.501 178.275 176.870 -0.160 0.000 1.153 50 L CA 0.506 55.178 54.840 -0.280 0.000 0.808 50 L CB -0.568 41.144 42.059 -0.578 0.000 1.126 50 L HN 0.485 nan 8.230 nan 0.000 0.460 51 F N -1.589 118.365 119.950 0.007 0.000 2.597 51 F HA -0.442 4.085 4.527 -0.000 0.000 0.617 51 F C 1.447 177.252 175.800 0.008 0.000 0.497 51 F CA 1.163 59.168 58.000 0.008 0.000 0.788 51 F CB -0.712 38.294 39.000 0.011 0.000 1.646 51 F HN 0.616 nan 8.300 nan 0.000 0.258 52 E N -1.479 118.826 120.200 0.174 0.000 3.760 52 E HA -0.243 4.107 4.350 -0.000 0.000 0.317 52 E C 0.117 176.779 176.600 0.102 0.000 0.730 52 E CA 0.914 57.376 56.400 0.103 0.000 1.106 52 E CB -1.473 28.270 29.700 0.072 0.000 1.574 52 E HN 0.347 nan 8.360 nan 0.000 0.451 53 V N 1.600 121.596 119.914 0.138 0.000 2.928 53 V HA -0.130 3.990 4.120 -0.000 0.000 0.307 53 V C 1.924 178.058 176.094 0.067 0.000 1.105 53 V CA 0.910 63.260 62.300 0.084 0.000 1.223 53 V CB 0.900 32.759 31.823 0.059 0.000 0.930 53 V HN 0.158 nan 8.190 nan 0.000 0.499 54 E N 2.352 122.578 120.200 0.044 0.000 2.001 54 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 54 E C 0.443 177.066 176.600 0.039 0.000 1.002 54 E CA 1.204 57.626 56.400 0.037 0.000 0.819 54 E CB -0.115 29.601 29.700 0.026 0.000 0.769 54 E HN 0.596 nan 8.360 nan 0.000 0.454 55 V N 1.990 121.924 119.914 0.033 0.000 3.559 55 V HA -0.220 3.900 4.120 -0.000 0.000 0.476 55 V C 1.033 177.145 176.094 0.031 0.000 0.682 55 V CA 1.139 63.459 62.300 0.035 0.000 1.988 55 V CB -0.949 30.904 31.823 0.050 0.000 2.423 55 V HN 0.529 nan 8.190 nan 0.000 0.500 56 E N 3.470 123.684 120.200 0.024 0.000 2.001 56 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 56 E C 1.129 177.743 176.600 0.022 0.000 0.994 56 E CA 1.877 58.289 56.400 0.020 0.000 0.815 56 E CB 0.494 30.203 29.700 0.013 0.000 0.770 56 E HN 0.625 nan 8.360 nan 0.000 0.453 57 V N -1.002 118.926 119.914 0.024 0.000 4.114 57 V HA 0.570 4.690 4.120 -0.000 0.000 0.293 57 V C -1.176 174.942 176.094 0.040 0.000 1.371 57 V CA -0.222 62.094 62.300 0.027 0.000 0.929 57 V CB 1.920 33.753 31.823 0.018 0.000 1.281 57 V HN 0.128 nan 8.190 nan 0.000 0.468 58 V N 2.545 122.486 119.914 0.045 0.000 2.923 58 V HA 0.426 4.546 4.120 -0.000 0.000 0.261 58 V C -1.752 174.386 176.094 0.073 0.000 1.271 58 V CA -0.718 61.623 62.300 0.067 0.000 0.932 58 V CB 1.441 33.303 31.823 0.066 0.000 1.083 58 V HN 0.896 nan 8.190 nan 0.000 0.481 59 N N 4.611 123.370 118.700 0.099 0.000 2.439 59 N HA 0.457 5.197 4.740 -0.000 0.000 0.249 59 N C 0.147 175.757 175.510 0.166 0.000 1.003 59 N CA 0.135 53.248 53.050 0.104 0.000 0.942 59 N CB 1.973 40.496 38.487 0.060 0.000 1.115 59 N HN 0.900 nan 8.380 nan 0.000 0.505 60 T N -0.326 114.293 114.554 0.108 0.000 2.927 60 T HA 0.738 5.088 4.350 -0.000 0.000 0.281 60 T C -0.005 174.739 174.700 0.073 0.000 0.998 60 T CA -0.779 61.375 62.100 0.090 0.000 1.019 60 T CB 1.647 70.548 68.868 0.056 0.000 1.061 60 T HN 0.390 nan 8.240 nan 0.000 0.518 61 L N 0.664 121.902 121.223 0.026 0.000 2.591 61 L HA 0.686 5.026 4.340 -0.000 0.000 0.257 61 L C -1.613 175.188 176.870 -0.114 0.000 0.935 61 L CA -0.849 53.977 54.840 -0.024 0.000 0.873 61 L CB 1.887 43.952 42.059 0.011 0.000 1.397 61 L HN 0.644 nan 8.230 nan 0.000 0.414 62 V N 3.659 123.492 119.914 -0.136 0.000 2.539 62 V HA 0.595 4.715 4.120 -0.000 0.000 0.292 62 V C -0.316 175.575 176.094 -0.339 0.000 1.045 62 V CA -0.653 61.522 62.300 -0.208 0.000 0.945 62 V CB 1.564 33.309 31.823 -0.130 0.000 0.993 62 V HN 0.544 nan 8.190 nan 0.000 0.464 63 V N 4.251 123.823 119.914 -0.571 0.000 2.326 63 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 63 V C 0.858 176.664 176.094 -0.480 0.000 1.015 63 V CA -0.762 61.124 62.300 -0.691 0.000 0.823 63 V CB 0.957 31.942 31.823 -1.398 0.000 1.009 63 V HN 0.831 nan 8.190 nan 0.000 0.436 64 K N 3.218 123.457 120.400 -0.269 0.000 2.228 64 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 64 K C 1.159 177.691 176.600 -0.113 0.000 1.045 64 K CA 1.033 57.228 56.287 -0.154 0.000 0.931 64 K CB -0.596 31.843 32.500 -0.102 0.000 0.727 64 K HN 1.243 nan 8.250 nan 0.000 0.458 65 G N 1.242 109.963 108.800 -0.132 0.000 2.892 65 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.686 65 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.686 65 G C -0.564 174.341 174.900 0.009 0.000 1.244 65 G CA -0.160 44.936 45.100 -0.006 0.000 0.947 65 G HN 0.180 nan 8.290 nan 0.000 0.584 66 K N -0.645 119.777 120.400 0.036 0.000 2.244 66 K HA 0.603 4.923 4.320 -0.000 0.000 0.242 66 K C 0.314 176.927 176.600 0.022 0.000 1.082 66 K CA 0.228 56.530 56.287 0.025 0.000 0.841 66 K CB 0.849 33.370 32.500 0.036 0.000 1.129 66 K HN 1.374 nan 8.250 nan 0.000 0.516 67 V N 0.964 120.888 119.914 0.016 0.000 2.818 67 V HA 0.302 4.422 4.120 -0.000 0.000 0.283 67 V C -2.127 173.970 176.094 0.004 0.000 1.366 67 V CA -0.610 61.695 62.300 0.008 0.000 0.934 67 V CB 1.489 33.313 31.823 0.002 0.000 1.100 67 V HN 0.750 nan 8.190 nan 0.000 0.447 68 K N 4.279 124.678 120.400 -0.001 0.000 2.522 68 K HA 0.993 5.313 4.320 -0.000 0.000 0.275 68 K C -0.878 175.700 176.600 -0.037 0.000 1.006 68 K CA -0.876 55.408 56.287 -0.005 0.000 0.890 68 K CB 2.009 34.519 32.500 0.015 0.000 1.475 68 K HN 0.914 nan 8.250 nan 0.000 0.441 69 R N 0.030 120.500 120.500 -0.050 0.000 3.112 69 R HA 0.282 4.622 4.340 -0.000 0.000 0.271 69 R C -1.867 174.369 176.300 -0.108 0.000 1.008 69 R CA -0.548 55.456 56.100 -0.160 0.000 0.903 69 R CB 0.055 30.261 30.300 -0.157 0.000 1.267 69 R HN 0.962 nan 8.270 nan 0.000 0.514 70 H N 0.553 119.627 119.070 0.007 0.000 2.915 70 H HA 0.844 5.400 4.556 -0.000 0.000 0.298 70 H C 1.051 176.382 175.328 0.005 0.000 1.516 70 H CA -0.417 55.634 56.048 0.006 0.000 1.480 70 H CB 0.520 30.285 29.762 0.005 0.000 1.847 70 H HN 0.934 nan 8.280 nan 0.000 0.806 71 G N 0.298 109.234 108.800 0.227 0.000 3.181 71 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.322 71 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.322 71 G C 0.607 175.545 174.900 0.062 0.000 1.246 71 G CA 1.462 46.644 45.100 0.137 0.000 0.989 71 G HN 1.144 nan 8.290 nan 0.000 0.607 72 Q N -1.061 118.759 119.800 0.034 0.000 1.870 72 Q HA 0.438 4.778 4.340 -0.000 0.000 0.182 72 Q C 0.922 176.919 176.000 -0.005 0.000 0.779 72 Q CA -0.497 55.315 55.803 0.014 0.000 0.912 72 Q CB 0.692 29.440 28.738 0.016 0.000 1.234 72 Q HN 0.510 nan 8.270 nan 0.000 0.404 73 R N 0.182 120.666 120.500 -0.026 0.000 2.936 73 R HA 0.679 5.019 4.340 -0.000 0.000 0.218 73 R C -0.588 175.679 176.300 -0.056 0.000 1.528 73 R CA -0.735 55.340 56.100 -0.042 0.000 1.005 73 R CB 0.405 30.671 30.300 -0.056 0.000 2.099 73 R HN 0.170 nan 8.270 nan 0.000 0.527 74 I N -1.943 118.590 120.570 -0.062 0.000 3.191 74 I HA 0.563 4.733 4.170 -0.000 0.000 0.313 74 I C -1.253 174.825 176.117 -0.065 0.000 1.193 74 I CA -0.637 60.628 61.300 -0.057 0.000 0.968 74 I CB 2.443 40.424 38.000 -0.032 0.000 1.262 74 I HN 0.588 nan 8.210 nan 0.000 0.456 75 G N 4.355 113.123 108.800 -0.053 0.000 2.575 75 G HA2 0.470 4.430 3.960 -0.000 0.000 0.279 75 G HA3 0.470 4.430 3.960 -0.000 0.000 0.279 75 G C -1.069 173.820 174.900 -0.019 0.000 1.460 75 G CA -0.656 44.418 45.100 -0.043 0.000 1.214 75 G HN 0.434 nan 8.290 nan 0.000 0.582 76 R N 1.204 121.698 120.500 -0.009 0.000 2.528 76 R HA 0.509 4.849 4.340 -0.000 0.000 0.271 76 R C -0.282 176.028 176.300 0.016 0.000 1.056 76 R CA -0.562 55.540 56.100 0.003 0.000 1.117 76 R CB 1.744 32.047 30.300 0.004 0.000 1.085 76 R HN 0.399 nan 8.270 nan 0.000 0.530 77 R N 0.756 121.273 120.500 0.030 0.000 2.371 77 R HA 0.203 4.543 4.340 -0.000 0.000 0.312 77 R C -0.619 175.725 176.300 0.074 0.000 0.980 77 R CA -0.323 55.809 56.100 0.054 0.000 0.867 77 R CB 1.828 32.169 30.300 0.069 0.000 1.163 77 R HN 0.587 nan 8.270 nan 0.000 0.492 78 S N 2.882 118.630 115.700 0.080 0.000 2.626 78 S HA -0.067 4.403 4.470 -0.000 0.000 0.303 78 S C 0.069 174.775 174.600 0.176 0.000 1.256 78 S CA 0.202 58.461 58.200 0.098 0.000 1.069 78 S CB 0.075 63.326 63.200 0.084 0.000 0.807 78 S HN 0.370 nan 8.310 nan 0.000 0.500 79 D N 3.043 123.513 120.400 0.117 0.000 2.358 79 D HA 0.407 5.047 4.640 -0.000 0.000 0.244 79 D C 0.644 177.062 176.300 0.197 0.000 1.163 79 D CA -0.284 53.758 54.000 0.070 0.000 0.945 79 D CB 0.478 41.256 40.800 -0.037 0.000 1.152 79 D HN 0.670 nan 8.370 nan 0.000 0.451 80 W N -1.295 119.982 121.300 -0.038 0.000 3.019 80 W HA 0.563 5.223 4.660 -0.000 0.000 0.412 80 W C -1.102 175.386 176.519 -0.052 0.000 1.087 80 W CA -0.923 56.396 57.345 -0.043 0.000 1.170 80 W CB 0.712 30.142 29.460 -0.051 0.000 1.483 80 W HN 0.239 nan 8.180 nan 0.000 0.606 81 K N 1.392 121.964 120.400 0.286 0.000 2.375 81 K HA 0.425 4.745 4.320 -0.000 0.000 0.249 81 K C -0.416 176.317 176.600 0.222 0.000 0.942 81 K CA -0.504 55.831 56.287 0.080 0.000 0.806 81 K CB 2.845 35.389 32.500 0.074 0.000 1.227 81 K HN 0.330 nan 8.250 nan 0.000 0.430 82 K N 1.171 121.564 120.400 -0.011 0.000 2.127 82 K HA 0.445 4.765 4.320 -0.000 0.000 0.240 82 K C 0.115 176.709 176.600 -0.009 0.000 1.024 82 K CA -0.028 56.253 56.287 -0.010 0.000 0.918 82 K CB 1.472 33.808 32.500 -0.274 0.000 1.108 82 K HN 0.736 nan 8.250 nan 0.000 0.485 83 A N 0.415 123.191 122.820 -0.072 0.000 2.179 83 A HA 0.150 4.470 4.320 -0.000 0.000 0.224 83 A C -0.464 177.174 177.584 0.090 0.000 1.759 83 A CA 0.283 52.326 52.037 0.010 0.000 0.688 83 A CB -0.658 18.360 19.000 0.030 0.000 1.342 83 A HN 0.853 nan 8.150 nan 0.000 0.543 84 Y N -0.908 119.428 120.300 0.060 0.000 2.973 84 Y HA -0.190 4.360 4.550 -0.000 0.000 0.153 84 Y C 1.026 176.944 175.900 0.030 0.000 1.748 84 Y CA -0.234 57.889 58.100 0.039 0.000 0.920 84 Y CB -1.583 36.895 38.460 0.030 0.000 1.478 84 Y HN 0.144 nan 8.280 nan 0.000 0.366 85 V N -0.034 119.983 119.914 0.172 0.000 2.331 85 V HA -0.092 4.028 4.120 -0.000 0.000 0.242 85 V C 1.145 177.284 176.094 0.074 0.000 1.034 85 V CA 1.546 63.908 62.300 0.102 0.000 1.027 85 V CB -0.123 31.739 31.823 0.065 0.000 0.667 85 V HN 1.040 nan 8.190 nan 0.000 0.457 86 T N 0.116 114.707 114.554 0.062 0.000 1.004 86 T HA -0.171 4.179 4.350 -0.000 0.000 0.725 86 T C -0.961 173.754 174.700 0.026 0.000 0.981 86 T CA 0.107 62.228 62.100 0.035 0.000 3.835 86 T CB -2.173 66.710 68.868 0.025 0.000 2.176 86 T HN 0.429 nan 8.240 nan 0.000 0.393 87 L N 3.616 124.848 121.223 0.015 0.000 2.295 87 L HA 0.592 4.932 4.340 -0.000 0.000 0.285 87 L C 1.792 178.668 176.870 0.011 0.000 1.035 87 L CA -1.557 53.291 54.840 0.013 0.000 0.806 87 L CB 1.076 43.136 42.059 0.002 0.000 1.214 87 L HN 0.457 nan 8.230 nan 0.000 0.426 88 K N 1.876 122.284 120.400 0.014 0.000 2.037 88 K HA -0.171 4.149 4.320 -0.000 0.000 0.232 88 K C 0.836 177.441 176.600 0.008 0.000 0.957 88 K CA 1.738 58.031 56.287 0.011 0.000 1.069 88 K CB 0.119 32.627 32.500 0.013 0.000 0.686 88 K HN 0.669 nan 8.250 nan 0.000 0.547 89 E N -1.992 118.213 120.200 0.008 0.000 2.676 89 E HA 0.141 4.491 4.350 -0.000 0.000 0.225 89 E C 1.236 177.840 176.600 0.007 0.000 0.944 89 E CA 0.231 56.635 56.400 0.006 0.000 1.156 89 E CB 0.750 30.454 29.700 0.006 0.000 1.117 89 E HN 0.509 nan 8.360 nan 0.000 0.523 90 G N 1.353 110.159 108.800 0.010 0.000 2.776 90 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.209 90 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.209 90 G C 0.628 175.533 174.900 0.008 0.000 1.145 90 G CA -0.112 44.996 45.100 0.013 0.000 0.791 90 G HN 0.110 nan 8.290 nan 0.000 0.530 91 Q N 0.199 120.001 119.800 0.002 0.000 2.275 91 Q HA 0.063 4.403 4.340 -0.000 0.000 0.293 91 Q C 0.395 176.393 176.000 -0.004 0.000 1.129 91 Q CA 0.370 56.170 55.803 -0.005 0.000 0.971 91 Q CB 0.256 28.991 28.738 -0.006 0.000 1.098 91 Q HN 0.485 nan 8.270 nan 0.000 0.386 92 N N 1.292 119.988 118.700 -0.006 0.000 2.677 92 N HA 0.109 4.849 4.740 -0.000 0.000 0.242 92 N C -0.376 175.129 175.510 -0.008 0.000 1.044 92 N CA -0.051 52.998 53.050 -0.002 0.000 0.934 92 N CB 0.704 39.194 38.487 0.005 0.000 1.595 92 N HN 0.243 nan 8.380 nan 0.000 0.459 93 L N 0.000 121.214 121.223 -0.015 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 93 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502