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 2v49_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.694 174.700 -0.010 0.000 1.109 3 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 A N -0.366 122.468 122.820 0.022 0.000 2.010 4 A HA 0.515 4.835 4.320 0.000 0.000 0.193 4 A C 1.243 178.985 177.584 0.264 0.000 1.659 4 A CA -0.095 51.998 52.037 0.092 0.000 1.175 4 A CB -0.124 18.913 19.000 0.061 0.000 1.301 4 A HN 0.425 nan 8.150 nan 0.000 0.448 5 Y N 0.682 120.978 120.300 -0.006 0.000 2.353 5 Y HA 0.016 4.566 4.550 0.000 0.000 0.294 5 Y C 0.147 176.056 175.900 0.014 0.000 1.135 5 Y CA -0.271 57.836 58.100 0.012 0.000 1.176 5 Y CB 0.301 38.776 38.460 0.026 0.000 1.124 5 Y HN 0.143 nan 8.280 nan 0.000 0.537 6 D N 1.794 122.306 120.400 0.186 0.000 3.572 6 D HA -0.093 4.547 4.640 0.000 0.000 0.255 6 D C 0.403 176.744 176.300 0.068 0.000 1.330 6 D CA 0.740 54.807 54.000 0.112 0.000 1.584 6 D CB 0.280 41.107 40.800 0.046 0.000 1.218 6 D HN 0.151 nan 8.370 nan 0.000 0.598 7 V N 0.565 120.545 119.914 0.110 0.000 4.655 7 V HA -0.007 4.113 4.120 0.000 0.000 0.145 7 V C 0.206 176.368 176.094 0.114 0.000 1.292 7 V CA -0.202 62.157 62.300 0.099 0.000 1.119 7 V CB 0.178 32.008 31.823 0.011 0.000 1.286 7 V HN 0.084 nan 8.190 nan 0.000 0.626 8 I N 2.542 123.136 120.570 0.040 0.000 2.436 8 I HA 0.241 4.411 4.170 0.000 0.000 0.289 8 I C 0.381 176.593 176.117 0.158 0.000 1.083 8 I CA 0.842 62.164 61.300 0.036 0.000 1.372 8 I CB -0.062 37.852 38.000 -0.143 0.000 1.408 8 I HN 0.170 nan 8.210 nan 0.000 0.516 9 L N 4.410 125.780 121.223 0.245 0.000 2.826 9 L HA 0.648 4.988 4.340 0.000 0.000 0.160 9 L C 1.257 178.298 176.870 0.285 0.000 1.810 9 L CA -1.001 54.000 54.840 0.270 0.000 2.452 9 L CB -0.270 41.981 42.059 0.319 0.000 2.919 9 L HN 0.640 nan 8.230 nan 0.000 0.622 10 A N -0.110 122.888 122.820 0.298 0.000 2.387 10 A HA 0.359 4.679 4.320 0.000 0.000 0.251 10 A C -2.355 175.287 177.584 0.097 0.000 1.113 10 A CA -0.525 51.630 52.037 0.197 0.000 0.794 10 A CB -0.855 18.248 19.000 0.172 0.000 1.069 10 A HN 0.335 nan 8.150 nan 0.000 0.506 11 P HA 0.357 nan 4.420 nan 0.000 0.280 11 P C -0.408 176.611 177.300 -0.469 0.000 1.272 11 P CA -0.591 62.458 63.100 -0.086 0.000 0.819 11 P CB 0.882 32.634 31.700 0.086 0.000 1.122 12 V N 2.318 121.871 119.914 -0.602 0.000 2.811 12 V HA 0.180 4.300 4.120 0.000 0.000 0.302 12 V C -0.442 175.337 176.094 -0.525 0.000 1.063 12 V CA 0.130 61.933 62.300 -0.828 0.000 1.088 12 V CB -0.414 31.013 31.823 -0.661 0.000 0.982 12 V HN 0.265 nan 8.190 nan 0.000 0.485 13 L N 6.591 127.547 121.223 -0.446 0.000 2.481 13 L HA 0.568 4.908 4.340 0.000 0.000 0.255 13 L C -0.472 176.298 176.870 -0.167 0.000 1.192 13 L CA 0.126 54.813 54.840 -0.256 0.000 0.924 13 L CB 1.097 43.114 42.059 -0.071 0.000 1.179 13 L HN 0.781 nan 8.230 nan 0.000 0.491 14 S N -0.269 115.203 115.700 -0.380 0.000 2.586 14 S HA 0.271 4.741 4.470 0.000 0.000 0.277 14 S C 0.390 174.838 174.600 -0.255 0.000 1.131 14 S CA -0.469 57.660 58.200 -0.119 0.000 0.848 14 S CB 1.528 64.678 63.200 -0.084 0.000 1.091 14 S HN 0.504 nan 8.310 nan 0.000 0.453 15 E N 2.253 122.498 120.200 0.075 0.000 2.239 15 E HA -0.277 4.073 4.350 0.000 0.000 0.240 15 E C 1.606 178.135 176.600 -0.119 0.000 1.079 15 E CA 2.454 58.902 56.400 0.079 0.000 0.991 15 E CB -0.395 29.317 29.700 0.020 0.000 0.863 15 E HN 0.608 nan 8.360 nan 0.000 0.491 16 K N 0.210 120.534 120.400 -0.126 0.000 2.077 16 K HA -0.232 4.088 4.320 0.000 0.000 0.213 16 K C 1.850 178.327 176.600 -0.205 0.000 1.051 16 K CA 1.964 58.177 56.287 -0.122 0.000 0.929 16 K CB -0.820 31.631 32.500 -0.082 0.000 0.715 16 K HN 0.213 nan 8.250 nan 0.000 0.451 17 A N -0.242 122.335 122.820 -0.404 0.000 1.849 17 A HA -0.201 4.120 4.320 0.000 0.000 0.217 17 A C 2.164 179.437 177.584 -0.518 0.000 1.202 17 A CA 2.057 53.805 52.037 -0.480 0.000 0.629 17 A CB -1.268 17.200 19.000 -0.887 0.000 0.834 17 A HN 0.454 nan 8.150 nan 0.000 0.447 18 Y N 0.075 119.909 120.300 -0.777 0.000 2.256 18 Y HA -0.069 4.482 4.550 0.000 0.000 0.288 18 Y C 2.898 178.496 175.900 -0.504 0.000 1.155 18 Y CA 0.407 57.645 58.100 -1.437 0.000 1.203 18 Y CB -1.177 36.671 38.460 -1.021 0.000 0.980 18 Y HN 0.324 nan 8.280 nan 0.000 0.530 19 A N 0.513 123.254 122.820 -0.133 0.000 1.917 19 A HA -0.159 4.161 4.320 0.000 0.000 0.219 19 A C 2.574 180.200 177.584 0.070 0.000 1.182 19 A CA 1.912 53.938 52.037 -0.019 0.000 0.633 19 A CB -1.462 17.525 19.000 -0.022 0.000 0.819 19 A HN 0.476 nan 8.150 nan 0.000 0.448 20 G N -2.266 106.608 108.800 0.123 0.000 2.679 20 G HA2 0.058 4.018 3.960 0.000 0.000 0.212 20 G HA3 0.058 4.018 3.960 0.000 0.000 0.212 20 G C 0.877 175.981 174.900 0.339 0.000 1.137 20 G CA 0.306 45.522 45.100 0.194 0.000 0.787 20 G HN 0.362 nan 8.290 nan 0.000 0.534 21 F N 1.544 121.516 119.950 0.037 0.000 2.583 21 F HA 0.137 4.664 4.527 0.000 0.000 0.297 21 F C 2.516 178.350 175.800 0.056 0.000 1.131 21 F CA -0.251 57.786 58.000 0.062 0.000 1.467 21 F CB -0.315 38.703 39.000 0.030 0.000 1.097 21 F HN 0.262 nan 8.300 nan 0.000 0.586 22 A N -0.859 122.092 122.820 0.218 0.000 1.874 22 A HA -0.023 4.297 4.320 0.000 0.000 0.214 22 A C 1.855 179.493 177.584 0.091 0.000 1.189 22 A CA 1.844 53.956 52.037 0.126 0.000 0.615 22 A CB -0.125 18.929 19.000 0.090 0.000 0.830 22 A HN 0.327 nan 8.150 nan 0.000 0.443 23 E N -1.776 118.475 120.200 0.086 0.000 3.260 23 E HA 0.372 4.722 4.350 0.000 0.000 0.236 23 E C 0.976 177.604 176.600 0.047 0.000 1.120 23 E CA 0.269 56.702 56.400 0.054 0.000 0.889 23 E CB -0.489 29.235 29.700 0.041 0.000 3.210 23 E HN 0.272 nan 8.360 nan 0.000 0.577 24 G N 2.766 111.590 108.800 0.040 0.000 2.198 24 G HA2 -0.059 3.901 3.960 0.000 0.000 0.280 24 G HA3 -0.059 3.901 3.960 0.000 0.000 0.280 24 G C -0.195 174.719 174.900 0.024 0.000 0.954 24 G CA 0.588 45.702 45.100 0.025 0.000 1.281 24 G HN 0.195 nan 8.290 nan 0.000 0.373 25 K N 2.853 123.238 120.400 -0.024 0.000 2.511 25 K HA -0.019 4.302 4.320 0.000 0.000 0.277 25 K C 0.861 177.354 176.600 -0.178 0.000 1.025 25 K CA -0.078 56.140 56.287 -0.115 0.000 1.112 25 K CB -0.175 32.200 32.500 -0.208 0.000 0.859 25 K HN 0.573 nan 8.250 nan 0.000 0.485 26 Y N 0.707 120.829 120.300 -0.295 0.000 3.042 26 Y HA -0.104 4.446 4.550 0.000 0.000 0.350 26 Y C 0.955 176.478 175.900 -0.628 0.000 1.277 26 Y CA 0.138 58.026 58.100 -0.353 0.000 1.472 26 Y CB -0.977 37.280 38.460 -0.338 0.000 1.308 26 Y HN 0.584 nan 8.280 nan 0.000 0.659 27 T N 0.670 114.997 114.554 -0.378 0.000 2.902 27 T HA 0.675 5.025 4.350 0.000 0.000 0.280 27 T C -1.076 173.209 174.700 -0.691 0.000 0.992 27 T CA -0.642 61.240 62.100 -0.363 0.000 1.015 27 T CB 0.038 68.853 68.868 -0.089 0.000 1.044 27 T HN 0.449 nan 8.240 nan 0.000 0.520 28 F N -0.393 119.510 119.950 -0.078 0.000 2.650 28 F HA 0.462 4.989 4.527 0.000 0.000 0.320 28 F C -0.437 175.467 175.800 0.173 0.000 1.091 28 F CA -1.950 56.008 58.000 -0.069 0.000 0.962 28 F CB 1.070 40.025 39.000 -0.076 0.000 1.363 28 F HN 0.639 nan 8.300 nan 0.000 0.482 29 W N 2.563 123.993 121.300 0.217 0.000 1.564 29 W HA 0.458 5.118 4.660 0.000 0.000 0.480 29 W C -0.718 175.864 176.519 0.105 0.000 0.699 29 W CA -0.696 56.721 57.345 0.120 0.000 1.985 29 W CB 0.167 29.687 29.460 0.099 0.000 1.738 29 W HN 0.034 nan 8.180 nan 0.000 0.218 30 V N 1.483 121.600 119.914 0.338 0.000 2.655 30 V HA -0.146 3.974 4.120 0.000 0.000 0.300 30 V C 0.841 177.027 176.094 0.153 0.000 1.044 30 V CA -0.396 62.013 62.300 0.182 0.000 1.095 30 V CB -0.066 31.823 31.823 0.110 0.000 0.952 30 V HN 0.320 nan 8.190 nan 0.000 0.485 31 H N 8.372 127.477 119.070 0.059 0.000 3.185 31 H HA -0.104 4.452 4.556 0.000 0.000 0.292 31 H C -1.188 174.152 175.328 0.019 0.000 0.923 31 H CA 0.206 56.277 56.048 0.039 0.000 1.364 31 H CB 0.453 30.232 29.762 0.028 0.000 1.243 31 H HN 0.514 nan 8.280 nan 0.000 0.570 32 P HA -0.294 nan 4.420 nan 0.000 0.214 32 P C 0.163 177.375 177.300 -0.147 0.000 1.164 32 P CA 2.558 65.468 63.100 -0.316 0.000 0.942 32 P CB 0.195 31.662 31.700 -0.389 0.000 0.791 33 K N -1.692 118.640 120.400 -0.114 0.000 2.096 33 K HA 0.571 4.891 4.320 0.000 0.000 0.263 33 K C 0.854 177.640 176.600 0.310 0.000 1.013 33 K CA -0.022 56.335 56.287 0.116 0.000 1.218 33 K CB -0.346 32.220 32.500 0.111 0.000 1.961 33 K HN -0.014 nan 8.250 nan 0.000 0.851 34 A N 0.150 123.099 122.820 0.215 0.000 2.765 34 A HA -0.249 4.071 4.320 0.000 0.000 0.286 34 A C 1.531 179.177 177.584 0.104 0.000 1.457 34 A CA 2.002 54.117 52.037 0.130 0.000 0.899 34 A CB -2.672 16.363 19.000 0.058 0.000 0.983 34 A HN 0.901 nan 8.150 nan 0.000 0.584 35 T N 0.217 114.829 114.554 0.097 0.000 2.592 35 T HA -0.223 4.127 4.350 0.000 0.000 0.267 35 T C 0.919 175.633 174.700 0.023 0.000 1.060 35 T CA 2.747 64.876 62.100 0.048 0.000 1.167 35 T CB -0.577 68.294 68.868 0.005 0.000 0.863 35 T HN 2.216 nan 8.240 nan 0.000 0.431 36 K N 1.772 122.183 120.400 0.018 0.000 5.128 36 K HA -0.161 4.159 4.320 0.000 0.000 0.371 36 K C 0.378 176.973 176.600 -0.008 0.000 0.786 36 K CA 1.092 57.381 56.287 0.004 0.000 0.982 36 K CB -2.204 30.297 32.500 0.002 0.000 1.986 36 K HN 0.325 nan 8.250 nan 0.000 0.340 37 T N 1.584 116.132 114.554 -0.010 0.000 2.883 37 T HA -0.216 4.134 4.350 0.000 0.000 0.266 37 T C 0.627 175.309 174.700 -0.029 0.000 1.103 37 T CA 1.781 63.870 62.100 -0.019 0.000 1.125 37 T CB -0.323 68.536 68.868 -0.014 0.000 0.819 37 T HN 0.641 nan 8.240 nan 0.000 0.536 38 E N 1.300 121.485 120.200 -0.025 0.000 2.352 38 E HA 0.035 4.386 4.350 0.000 0.000 0.197 38 E C 1.234 177.808 176.600 -0.043 0.000 1.224 38 E CA 0.124 56.506 56.400 -0.030 0.000 1.118 38 E CB -0.635 29.052 29.700 -0.021 0.000 1.198 38 E HN 0.716 nan 8.360 nan 0.000 0.454 39 I N -2.368 118.167 120.570 -0.057 0.000 3.860 39 I HA 0.006 4.177 4.170 0.000 0.000 0.319 39 I C 1.780 177.820 176.117 -0.129 0.000 1.279 39 I CA 0.037 61.287 61.300 -0.083 0.000 1.220 39 I CB -0.072 37.879 38.000 -0.082 0.000 1.027 39 I HN -0.159 nan 8.210 nan 0.000 0.428 40 K N 2.796 123.129 120.400 -0.112 0.000 2.057 40 K HA -0.170 4.150 4.320 0.000 0.000 0.207 40 K C 1.220 177.750 176.600 -0.116 0.000 1.049 40 K CA 2.188 58.396 56.287 -0.131 0.000 0.931 40 K CB -1.614 30.832 32.500 -0.089 0.000 0.714 40 K HN 0.589 nan 8.250 nan 0.000 0.440 41 N N 0.103 118.757 118.700 -0.078 0.000 2.471 41 N HA 0.101 4.841 4.740 0.000 0.000 0.205 41 N C 0.549 176.025 175.510 -0.057 0.000 1.251 41 N CA 0.521 53.537 53.050 -0.056 0.000 0.843 41 N CB 0.656 39.121 38.487 -0.036 0.000 1.044 41 N HN 0.380 nan 8.380 nan 0.000 0.461 42 A N -1.391 121.374 122.820 -0.093 0.000 2.600 42 A HA 0.418 4.738 4.320 0.000 0.000 0.252 42 A C 0.974 178.461 177.584 -0.162 0.000 1.200 42 A CA -0.251 51.730 52.037 -0.094 0.000 0.981 42 A CB 0.472 19.421 19.000 -0.085 0.000 1.207 42 A HN 0.154 nan 8.150 nan 0.000 0.577 43 V N -0.124 119.663 119.914 -0.211 0.000 3.054 43 V HA -0.046 4.074 4.120 0.000 0.000 0.227 43 V C 2.163 178.165 176.094 -0.154 0.000 1.252 43 V CA 1.259 63.344 62.300 -0.359 0.000 1.279 43 V CB 0.123 31.568 31.823 -0.630 0.000 1.118 43 V HN 0.729 nan 8.190 nan 0.000 0.504 44 E N 1.549 121.669 120.200 -0.133 0.000 2.333 44 E HA -0.222 4.128 4.350 0.000 0.000 0.200 44 E C 1.146 177.750 176.600 0.005 0.000 1.010 44 E CA 1.823 58.194 56.400 -0.049 0.000 0.841 44 E CB -0.441 29.227 29.700 -0.053 0.000 0.757 44 E HN 0.667 nan 8.360 nan 0.000 0.508 45 T N -2.261 112.290 114.554 -0.004 0.000 3.273 45 T HA 0.650 5.000 4.350 0.000 0.000 0.254 45 T C 0.722 175.429 174.700 0.012 0.000 1.002 45 T CA -0.030 62.077 62.100 0.011 0.000 0.913 45 T CB 1.083 69.954 68.868 0.005 0.000 1.056 45 T HN 0.319 nan 8.240 nan 0.000 0.576 46 A N 0.065 122.926 122.820 0.069 0.000 2.732 46 A HA 0.553 4.873 4.320 0.000 0.000 0.201 46 A C 0.453 177.965 177.584 -0.120 0.000 1.390 46 A CA -0.335 51.677 52.037 -0.041 0.000 1.064 46 A CB 0.222 19.153 19.000 -0.114 0.000 1.348 46 A HN 0.394 nan 8.150 nan 0.000 0.565 47 F N 0.839 120.701 119.950 -0.147 0.000 2.825 47 F HA 0.332 4.859 4.527 0.000 0.000 0.322 47 F C 0.261 176.015 175.800 -0.077 0.000 1.127 47 F CA -0.799 57.135 58.000 -0.109 0.000 1.164 47 F CB 0.182 39.103 39.000 -0.132 0.000 1.101 47 F HN 0.020 nan 8.300 nan 0.000 0.529 48 K N 1.263 121.711 120.400 0.079 0.000 4.768 48 K HA -0.139 4.181 4.320 0.000 0.000 0.286 48 K C -0.130 176.492 176.600 0.037 0.000 0.770 48 K CA 0.238 56.546 56.287 0.036 0.000 0.824 48 K CB -1.002 31.504 32.500 0.009 0.000 1.900 48 K HN 0.223 nan 8.250 nan 0.000 0.407 49 V N 0.021 119.953 119.914 0.030 0.000 6.802 49 V HA 0.474 4.594 4.120 0.000 0.000 0.292 49 V C -0.821 175.270 176.094 -0.005 0.000 1.681 49 V CA -0.686 61.622 62.300 0.013 0.000 0.630 49 V CB 1.562 33.392 31.823 0.012 0.000 1.595 49 V HN 0.491 nan 8.190 nan 0.000 0.370 50 K N 0.139 120.528 120.400 -0.020 0.000 2.545 50 K HA 0.472 4.792 4.320 0.000 0.000 0.287 50 K C -2.126 174.453 176.600 -0.036 0.000 1.074 50 K CA -0.224 56.047 56.287 -0.026 0.000 1.048 50 K CB 1.631 34.122 32.500 -0.016 0.000 1.384 50 K HN 0.342 nan 8.250 nan 0.000 0.440 51 V N 3.308 123.192 119.914 -0.049 0.000 2.612 51 V HA 0.462 4.582 4.120 0.000 0.000 0.301 51 V C 0.014 176.087 176.094 -0.036 0.000 1.046 51 V CA -0.760 61.509 62.300 -0.051 0.000 0.946 51 V CB 1.692 33.470 31.823 -0.076 0.000 1.003 51 V HN 0.519 nan 8.190 nan 0.000 0.459 52 V N 3.978 123.875 119.914 -0.027 0.000 2.572 52 V HA 0.537 4.657 4.120 0.000 0.000 0.274 52 V C -0.227 175.858 176.094 -0.016 0.000 1.075 52 V CA -0.252 62.037 62.300 -0.019 0.000 1.237 52 V CB -0.549 31.266 31.823 -0.012 0.000 1.517 52 V HN 1.026 nan 8.190 nan 0.000 0.616 53 K N 1.070 121.458 120.400 -0.020 0.000 9.866 53 K HA 0.178 4.498 4.320 0.000 0.000 1.118 53 K C -2.109 174.481 176.600 -0.016 0.000 1.152 53 K CA -0.332 55.946 56.287 -0.014 0.000 0.754 53 K CB 0.212 32.708 32.500 -0.007 0.000 1.278 53 K HN 0.133 nan 8.250 nan 0.000 0.469 54 V N 1.624 121.531 119.914 -0.011 0.000 3.258 54 V HA 0.611 4.731 4.120 0.000 0.000 0.299 54 V C -0.553 175.541 176.094 0.000 0.000 1.376 54 V CA -0.987 61.309 62.300 -0.006 0.000 1.063 54 V CB 2.334 34.146 31.823 -0.019 0.000 1.103 54 V HN 0.952 nan 8.190 nan 0.000 0.451 55 N N -0.378 118.327 118.700 0.008 0.000 3.550 55 N HA 0.814 5.554 4.740 0.000 0.000 0.345 55 N C -1.309 174.204 175.510 0.004 0.000 1.647 55 N CA -0.234 52.820 53.050 0.006 0.000 0.737 55 N CB 2.425 40.919 38.487 0.011 0.000 2.178 55 N HN 0.922 nan 8.380 nan 0.000 0.638 56 T N -1.539 113.013 114.554 -0.003 0.000 2.711 56 T HA 0.697 5.047 4.350 0.000 0.000 0.302 56 T C -0.658 174.018 174.700 -0.040 0.000 1.373 56 T CA -0.626 61.457 62.100 -0.029 0.000 1.000 56 T CB 1.718 70.546 68.868 -0.066 0.000 1.483 56 T HN 0.360 nan 8.240 nan 0.000 0.499 57 L N -0.964 120.195 121.223 -0.107 0.000 3.029 57 L HA 0.694 5.034 4.340 0.000 0.000 0.229 57 L C -1.020 175.709 176.870 -0.234 0.000 1.325 57 L CA -1.152 53.641 54.840 -0.079 0.000 1.464 57 L CB 1.368 43.438 42.059 0.018 0.000 1.664 57 L HN 0.796 nan 8.230 nan 0.000 0.483 58 H N -1.891 117.183 119.070 0.008 0.000 2.883 58 H HA 0.566 5.122 4.556 0.000 0.000 0.266 58 H C -1.170 174.136 175.328 -0.037 0.000 1.446 58 H CA 0.297 56.330 56.048 -0.026 0.000 1.179 58 H CB 1.260 31.011 29.762 -0.018 0.000 1.806 58 H HN 0.381 nan 8.280 nan 0.000 0.467 59 V N -1.911 118.064 119.914 0.102 0.000 6.130 59 V HA 0.407 4.527 4.120 0.000 0.000 0.299 59 V C -0.421 175.665 176.094 -0.014 0.000 1.632 59 V CA -1.067 61.242 62.300 0.015 0.000 0.805 59 V CB -0.293 31.502 31.823 -0.047 0.000 1.579 59 V HN 0.717 nan 8.190 nan 0.000 0.412 60 R N 1.522 121.996 120.500 -0.043 0.000 3.529 60 R HA 0.146 4.486 4.340 0.000 0.000 0.123 60 R C 0.052 176.341 176.300 -0.018 0.000 0.817 60 R CA 1.408 57.485 56.100 -0.038 0.000 0.716 60 R CB -1.958 28.310 30.300 -0.053 0.000 1.183 60 R HN 2.032 nan 8.270 nan 0.000 0.230 61 G N 1.645 110.434 108.800 -0.018 0.000 2.635 61 G HA2 0.365 4.325 3.960 0.000 0.000 0.295 61 G HA3 0.365 4.325 3.960 0.000 0.000 0.295 61 G C -0.766 174.106 174.900 -0.046 0.000 1.359 61 G CA -0.490 44.592 45.100 -0.030 0.000 1.232 61 G HN 0.716 nan 8.290 nan 0.000 0.597 62 K N 1.740 122.091 120.400 -0.083 0.000 2.486 62 K HA -0.170 4.150 4.320 0.000 0.000 0.257 62 K C -0.362 176.193 176.600 -0.075 0.000 1.024 62 K CA 0.747 56.965 56.287 -0.115 0.000 1.122 62 K CB 0.589 32.919 32.500 -0.282 0.000 0.758 62 K HN 0.425 nan 8.250 nan 0.000 0.461 63 K N 1.686 122.059 120.400 -0.046 0.000 2.312 63 K HA 0.373 4.693 4.320 0.000 0.000 0.236 63 K C -0.754 175.830 176.600 -0.027 0.000 1.079 63 K CA -1.096 55.175 56.287 -0.027 0.000 0.900 63 K CB 1.729 34.225 32.500 -0.006 0.000 1.297 63 K HN 0.594 nan 8.250 nan 0.000 0.498 64 K N 1.137 121.528 120.400 -0.015 0.000 2.350 64 K HA 0.441 4.761 4.320 0.000 0.000 0.241 64 K C -1.301 175.298 176.600 -0.001 0.000 0.994 64 K CA -0.498 55.782 56.287 -0.012 0.000 0.839 64 K CB 1.325 33.815 32.500 -0.017 0.000 1.244 64 K HN 0.384 nan 8.250 nan 0.000 0.443 65 R N 2.517 123.018 120.500 0.001 0.000 8.442 65 R HA -0.064 4.276 4.340 0.000 0.000 0.254 65 R C 0.074 176.382 176.300 0.013 0.000 0.801 65 R CA 0.516 56.619 56.100 0.006 0.000 2.064 65 R CB -1.545 28.760 30.300 0.008 0.000 1.182 65 R HN 0.857 nan 8.270 nan 0.000 1.003 66 L N -0.131 121.099 121.223 0.012 0.000 3.530 66 L HA -0.408 3.933 4.340 0.000 0.000 0.357 66 L C 1.250 178.135 176.870 0.025 0.000 2.051 66 L CA 2.370 57.220 54.840 0.017 0.000 2.804 66 L CB -1.188 40.883 42.059 0.019 0.000 1.640 66 L HN 0.825 nan 8.230 nan 0.000 0.757 67 G N -2.136 106.684 108.800 0.033 0.000 3.324 67 G HA2 0.735 4.695 3.960 0.000 0.000 0.188 67 G HA3 0.735 4.695 3.960 0.000 0.000 0.188 67 G C -0.304 174.617 174.900 0.035 0.000 1.384 67 G CA 0.368 45.501 45.100 0.055 0.000 0.841 67 G HN 0.513 nan 8.290 nan 0.000 0.758 68 R N -3.352 117.193 120.500 0.076 0.000 4.263 68 R HA 0.292 4.632 4.340 0.000 0.000 0.254 68 R C -1.233 175.142 176.300 0.126 0.000 0.905 68 R CA -0.847 55.252 56.100 -0.002 0.000 0.690 68 R CB -0.219 29.961 30.300 -0.201 0.000 1.942 68 R HN 0.875 nan 8.270 nan 0.000 0.391 69 Y N 0.615 120.907 120.300 -0.013 0.000 2.528 69 Y HA -0.115 4.435 4.550 0.000 0.000 0.026 69 Y C -0.131 175.758 175.900 -0.019 0.000 1.721 69 Y CA 0.793 58.883 58.100 -0.018 0.000 1.404 69 Y CB -0.490 37.959 38.460 -0.019 0.000 2.050 69 Y HN 0.797 nan 8.280 nan 0.000 0.257 70 L N -0.053 121.250 121.223 0.133 0.000 2.933 70 L HA 0.891 5.231 4.340 0.000 0.000 0.271 70 L C 0.726 177.608 176.870 0.020 0.000 1.071 70 L CA -0.349 54.527 54.840 0.059 0.000 0.938 70 L CB 1.504 43.581 42.059 0.030 0.000 1.534 70 L HN 1.418 nan 8.230 nan 0.000 0.396 71 G N 1.392 110.186 108.800 -0.010 0.000 2.692 71 G HA2 -0.424 3.536 3.960 0.000 0.000 0.339 71 G HA3 -0.424 3.536 3.960 0.000 0.000 0.339 71 G C 0.446 175.313 174.900 -0.055 0.000 1.226 71 G CA 2.102 47.169 45.100 -0.055 0.000 0.979 71 G HN 1.361 nan 8.290 nan 0.000 0.549 72 K N -1.810 118.551 120.400 -0.065 0.000 3.148 72 K HA 0.220 4.540 4.320 0.000 0.000 0.219 72 K C 0.830 177.404 176.600 -0.043 0.000 2.206 72 K CA 0.572 56.827 56.287 -0.054 0.000 1.506 72 K CB 0.683 33.136 32.500 -0.079 0.000 2.496 72 K HN 1.672 nan 8.250 nan 0.000 0.570 73 R N 0.237 120.704 120.500 -0.056 0.000 2.630 73 R HA -0.008 4.332 4.340 0.000 0.000 0.418 73 R C -3.076 173.268 176.300 0.073 0.000 0.967 73 R CA -0.190 55.904 56.100 -0.011 0.000 0.782 73 R CB -2.317 27.966 30.300 -0.028 0.000 1.846 73 R HN 0.171 nan 8.270 nan 0.000 0.436 74 P HA -0.022 nan 4.420 nan 0.000 0.267 74 P C -0.427 176.798 177.300 -0.124 0.000 1.195 74 P CA 0.423 63.448 63.100 -0.124 0.000 0.773 74 P CB 0.652 32.164 31.700 -0.313 0.000 0.837 75 D N 1.590 121.896 120.400 -0.156 0.000 2.325 75 D HA 0.312 4.952 4.640 0.000 0.000 0.262 75 D C 0.485 176.784 176.300 -0.002 0.000 1.263 75 D CA 0.722 54.608 54.000 -0.192 0.000 1.020 75 D CB 0.374 41.070 40.800 -0.173 0.000 1.117 75 D HN 0.461 nan 8.370 nan 0.000 0.545 76 R N -1.527 119.021 120.500 0.080 0.000 4.161 76 R HA 0.467 4.807 4.340 0.000 0.000 0.263 76 R C -1.530 174.870 176.300 0.166 0.000 0.956 76 R CA -0.893 55.360 56.100 0.256 0.000 1.014 76 R CB 0.241 30.880 30.300 0.565 0.000 1.296 76 R HN 0.231 nan 8.270 nan 0.000 0.586 77 K N 0.737 121.247 120.400 0.183 0.000 2.774 77 K HA 0.238 4.558 4.320 0.000 0.000 0.283 77 K C -1.539 175.143 176.600 0.136 0.000 1.050 77 K CA -0.779 55.577 56.287 0.116 0.000 0.872 77 K CB 1.400 33.938 32.500 0.064 0.000 1.434 77 K HN 0.812 nan 8.250 nan 0.000 0.372 78 K N 0.958 121.398 120.400 0.067 0.000 2.412 78 K HA 0.535 4.856 4.320 0.000 0.000 0.281 78 K C -0.127 176.511 176.600 0.064 0.000 1.027 78 K CA -0.124 56.192 56.287 0.050 0.000 0.989 78 K CB 0.672 33.180 32.500 0.014 0.000 0.935 78 K HN 0.519 nan 8.250 nan 0.000 0.475 79 A N 3.796 126.672 122.820 0.094 0.000 2.306 79 A HA 0.437 4.757 4.320 0.000 0.000 0.314 79 A C 0.472 178.047 177.584 -0.014 0.000 1.164 79 A CA -0.966 51.077 52.037 0.009 0.000 0.822 79 A CB 0.330 19.298 19.000 -0.052 0.000 1.130 79 A HN 1.018 nan 8.150 nan 0.000 0.496 80 I N 1.832 122.387 120.570 -0.025 0.000 2.585 80 I HA 0.113 4.283 4.170 0.000 0.000 0.254 80 I C -0.279 175.821 176.117 -0.028 0.000 1.129 80 I CA 0.690 61.978 61.300 -0.020 0.000 1.455 80 I CB 0.191 38.185 38.000 -0.010 0.000 1.111 80 I HN 0.526 nan 8.210 nan 0.000 0.433 81 V N 1.041 120.931 119.914 -0.039 0.000 3.524 81 V HA -0.266 3.854 4.120 0.000 0.000 0.504 81 V C 0.085 176.168 176.094 -0.019 0.000 0.682 81 V CA 0.543 62.821 62.300 -0.036 0.000 2.055 81 V CB -0.613 31.187 31.823 -0.038 0.000 2.484 81 V HN 0.701 nan 8.190 nan 0.000 0.508 82 Q N 3.164 122.955 119.800 -0.015 0.000 2.967 82 Q HA 0.339 4.679 4.340 0.000 0.000 0.201 82 Q C 0.298 176.297 176.000 -0.003 0.000 1.148 82 Q CA 0.770 56.569 55.803 -0.008 0.000 1.177 82 Q CB 0.520 29.255 28.738 -0.006 0.000 1.323 82 Q HN 1.837 nan 8.270 nan 0.000 0.676 83 V N -1.177 118.738 119.914 0.001 0.000 2.405 83 V HA 0.585 4.705 4.120 0.000 0.000 0.264 83 V C 0.682 176.780 176.094 0.007 0.000 1.048 83 V CA 0.435 62.738 62.300 0.005 0.000 0.966 83 V CB -0.581 31.246 31.823 0.006 0.000 1.015 83 V HN 1.179 nan 8.190 nan 0.000 0.477 84 A N 4.477 127.303 122.820 0.010 0.000 2.826 84 A HA -0.112 4.208 4.320 0.000 0.000 0.216 84 A C -0.290 177.301 177.584 0.012 0.000 0.684 84 A CA 0.618 52.662 52.037 0.012 0.000 1.579 84 A CB -2.978 16.028 19.000 0.011 0.000 1.169 84 A HN 0.798 nan 8.150 nan 0.000 0.672 85 P HA 0.068 nan 4.420 nan 0.000 0.222 85 P C 1.129 178.437 177.300 0.013 0.000 1.139 85 P CA 1.634 64.740 63.100 0.009 0.000 0.790 85 P CB -0.501 31.201 31.700 0.004 0.000 0.757 86 G N 1.140 109.947 108.800 0.011 0.000 2.093 86 G HA2 0.084 4.044 3.960 0.000 0.000 0.257 86 G HA3 0.084 4.044 3.960 0.000 0.000 0.257 86 G C -0.147 174.769 174.900 0.027 0.000 1.004 86 G CA 0.034 45.142 45.100 0.014 0.000 0.949 86 G HN 0.413 nan 8.290 nan 0.000 0.400 87 Q N 0.812 120.637 119.800 0.041 0.000 2.527 87 Q HA 0.603 4.943 4.340 0.000 0.000 0.280 87 Q C -0.764 175.290 176.000 0.089 0.000 0.977 87 Q CA -1.415 54.420 55.803 0.054 0.000 0.837 87 Q CB 1.431 30.194 28.738 0.043 0.000 1.454 87 Q HN 0.329 nan 8.270 nan 0.000 0.387 88 K N 0.661 121.107 120.400 0.076 0.000 7.559 88 K HA -0.204 4.116 4.320 0.000 0.000 0.589 88 K C -0.200 176.486 176.600 0.144 0.000 2.590 88 K CA 1.056 57.395 56.287 0.087 0.000 2.018 88 K CB -0.774 31.767 32.500 0.069 0.000 2.068 88 K HN 0.923 nan 8.250 nan 0.000 0.260 89 I N -0.740 119.898 120.570 0.114 0.000 5.021 89 I HA -0.380 3.791 4.170 0.000 0.000 0.223 89 I C 1.644 177.785 176.117 0.040 0.000 1.649 89 I CA 2.072 63.448 61.300 0.127 0.000 1.443 89 I CB -1.350 36.795 38.000 0.243 0.000 2.787 89 I HN 0.774 nan 8.210 nan 0.000 0.314 90 E N 0.950 121.166 120.200 0.026 0.000 2.021 90 E HA 0.026 4.376 4.350 0.000 0.000 0.189 90 E C 2.131 178.740 176.600 0.015 0.000 0.980 90 E CA 1.068 57.402 56.400 -0.109 0.000 0.803 90 E CB -0.019 29.671 29.700 -0.016 0.000 0.766 90 E HN 0.576 nan 8.360 nan 0.000 0.449 91 A N 0.770 123.617 122.820 0.045 0.000 2.238 91 A HA 0.161 4.481 4.320 0.000 0.000 0.208 91 A C 0.666 178.276 177.584 0.044 0.000 1.177 91 A CA -0.068 52.002 52.037 0.055 0.000 0.804 91 A CB -0.165 18.857 19.000 0.037 0.000 0.823 91 A HN 0.176 nan 8.150 nan 0.000 0.482 92 L N -0.053 121.200 121.223 0.049 0.000 2.283 92 L HA 0.295 4.635 4.340 0.000 0.000 0.287 92 L C 1.087 177.984 176.870 0.045 0.000 1.073 92 L CA 0.069 54.933 54.840 0.041 0.000 0.822 92 L CB 0.921 43.009 42.059 0.048 0.000 1.186 92 L HN 0.577 nan 8.230 nan 0.000 0.436 93 E N 2.480 122.680 120.200 0.000 0.000 4.979 93 E HA -0.240 4.110 4.350 0.000 0.000 0.189 93 E C 1.244 177.747 176.600 -0.161 0.000 1.006 93 E CA 1.659 58.028 56.400 -0.052 0.000 2.188 93 E CB -1.401 28.299 29.700 0.001 0.000 1.757 93 E HN 0.779 nan 8.360 nan 0.000 0.479 94 G N -0.059 108.714 108.800 -0.045 0.000 2.508 94 G HA2 0.465 4.425 3.960 0.000 0.000 0.212 94 G HA3 0.465 4.425 3.960 0.000 0.000 0.212 94 G C 0.919 175.761 174.900 -0.096 0.000 1.206 94 G CA 2.066 47.067 45.100 -0.165 0.000 0.822 94 G HN 1.331 nan 8.290 nan 0.000 0.550 95 L N 0.000 121.266 121.223 0.071 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502