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 1kx4_1_C DATA FIRST_RESID 16 DATA SEQUENCE TRSSRAGLQF PVGRVHRLLR KGNYAERVGA GAPVYLAAVL EYLTAEILEL DATA SEQUENCE AGNAARDNKK TRIIPRHLQL AVRNDEELNK LLGRVTIAQG GVLPNIQSVL DATA SEQUENCE LPK 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.707 174.700 0.012 0.000 1.109 16 T CA 0.000 62.108 62.100 0.013 0.000 1.349 16 T CB 0.000 68.876 68.868 0.014 0.000 0.612 17 R N 1.005 121.512 120.500 0.012 0.000 2.152 17 R HA -0.019 4.321 4.340 0.000 0.000 0.232 17 R C 2.409 178.717 176.300 0.014 0.000 1.117 17 R CA 1.629 57.733 56.100 0.006 0.000 0.981 17 R CB -0.462 29.837 30.300 -0.002 0.000 0.870 17 R HN 0.672 nan 8.270 nan 0.000 0.451 18 S N 0.701 116.416 115.700 0.025 0.000 2.353 18 S HA -0.189 4.281 4.470 0.000 0.000 0.222 18 S C 2.149 176.765 174.600 0.026 0.000 1.035 18 S CA 1.830 60.052 58.200 0.036 0.000 1.025 18 S CB -0.256 62.972 63.200 0.047 0.000 0.902 18 S HN 0.518 nan 8.310 nan 0.000 0.440 19 S N 2.406 118.117 115.700 0.020 0.000 2.359 19 S HA -0.159 4.311 4.470 0.000 0.000 0.223 19 S C 1.727 176.332 174.600 0.009 0.000 1.039 19 S CA 1.069 59.277 58.200 0.014 0.000 1.042 19 S CB -0.618 62.589 63.200 0.011 0.000 0.915 19 S HN 0.420 nan 8.310 nan 0.000 0.439 20 R N 1.534 122.037 120.500 0.006 0.000 2.303 20 R HA 0.064 4.404 4.340 0.000 0.000 0.225 20 R C 1.947 178.246 176.300 -0.003 0.000 1.114 20 R CA 1.056 57.156 56.100 0.000 0.000 1.007 20 R CB -0.447 29.852 30.300 -0.002 0.000 0.861 20 R HN 0.638 nan 8.270 nan 0.000 0.471 21 A N -0.652 122.168 122.820 0.001 0.000 2.431 21 A HA 0.324 4.644 4.320 0.000 0.000 0.239 21 A C 1.174 178.758 177.584 -0.001 0.000 1.230 21 A CA 0.398 52.432 52.037 -0.004 0.000 0.928 21 A CB 0.550 19.550 19.000 -0.000 0.000 1.006 21 A HN 0.300 nan 8.150 nan 0.000 0.520 22 G N -0.193 108.611 108.800 0.007 0.000 2.221 22 G HA2 -0.208 3.752 3.960 0.000 0.000 0.265 22 G HA3 -0.208 3.752 3.960 0.000 0.000 0.265 22 G C -0.095 174.820 174.900 0.026 0.000 1.041 22 G CA 0.671 45.778 45.100 0.011 0.000 0.807 22 G HN 0.507 nan 8.290 nan 0.000 0.502 23 L N -1.084 120.164 121.223 0.043 0.000 2.333 23 L HA 0.492 4.832 4.340 0.000 0.000 0.269 23 L C 1.232 178.166 176.870 0.105 0.000 1.010 23 L CA -1.267 53.620 54.840 0.079 0.000 0.818 23 L CB 1.543 43.657 42.059 0.092 0.000 1.306 23 L HN -0.056 nan 8.230 nan 0.000 0.430 24 Q N 0.721 120.618 119.800 0.162 0.000 2.302 24 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 24 Q C -0.129 175.963 176.000 0.152 0.000 0.936 24 Q CA 0.679 56.570 55.803 0.146 0.000 0.886 24 Q CB 0.218 29.058 28.738 0.170 0.000 0.986 24 Q HN 0.361 nan 8.270 nan 0.000 0.487 25 F N 3.442 123.404 119.950 0.018 0.000 2.443 25 F HA 0.152 4.679 4.527 0.000 0.000 0.353 25 F C -1.607 174.207 175.800 0.023 0.000 1.101 25 F CA -2.592 55.421 58.000 0.022 0.000 1.226 25 F CB 0.448 39.464 39.000 0.028 0.000 1.140 25 F HN -0.091 nan 8.300 nan 0.000 0.557 26 P HA -0.022 nan 4.420 nan 0.000 0.263 26 P C 0.586 177.946 177.300 0.101 0.000 1.276 26 P CA 0.363 63.494 63.100 0.051 0.000 0.986 26 P CB 0.537 32.234 31.700 -0.005 0.000 1.105 27 V N 3.824 123.794 119.914 0.093 0.000 2.667 27 V HA -0.112 4.008 4.120 0.000 0.000 0.252 27 V C 2.642 178.794 176.094 0.097 0.000 1.065 27 V CA 2.438 64.792 62.300 0.089 0.000 1.083 27 V CB -1.203 30.653 31.823 0.055 0.000 0.692 27 V HN 0.557 nan 8.190 nan 0.000 0.468 28 G N 0.069 108.921 108.800 0.087 0.000 2.394 28 G HA2 -0.244 3.716 3.960 0.000 0.000 0.214 28 G HA3 -0.244 3.716 3.960 0.000 0.000 0.214 28 G C 1.657 176.634 174.900 0.127 0.000 1.176 28 G CA 0.777 45.944 45.100 0.112 0.000 0.786 28 G HN 0.432 nan 8.290 nan 0.000 0.533 29 R N 0.051 120.604 120.500 0.088 0.000 2.080 29 R HA -0.056 4.284 4.340 0.000 0.000 0.236 29 R C 2.592 178.950 176.300 0.097 0.000 1.137 29 R CA 1.669 57.813 56.100 0.073 0.000 0.943 29 R CB -0.728 29.600 30.300 0.047 0.000 0.846 29 R HN 0.173 nan 8.270 nan 0.000 0.431 30 V N 0.401 120.386 119.914 0.119 0.000 2.392 30 V HA -0.264 3.856 4.120 0.000 0.000 0.249 30 V C 2.193 178.380 176.094 0.155 0.000 1.059 30 V CA 2.289 64.666 62.300 0.128 0.000 1.051 30 V CB -0.785 31.121 31.823 0.138 0.000 0.658 30 V HN 0.509 nan 8.190 nan 0.000 0.455 31 H N 0.390 119.492 119.070 0.053 0.000 2.395 31 H HA -0.091 4.465 4.556 0.000 0.000 0.299 31 H C 2.418 177.779 175.328 0.055 0.000 1.070 31 H CA 2.072 58.150 56.048 0.049 0.000 1.356 31 H CB -0.103 29.684 29.762 0.043 0.000 1.401 31 H HN 0.300 nan 8.280 nan 0.000 0.524 32 R N 0.050 120.560 120.500 0.016 0.000 2.066 32 R HA -0.068 4.272 4.340 0.000 0.000 0.232 32 R C 2.183 178.477 176.300 -0.010 0.000 1.131 32 R CA 1.460 57.532 56.100 -0.046 0.000 0.955 32 R CB -0.286 30.018 30.300 0.007 0.000 0.851 32 R HN 0.371 nan 8.270 nan 0.000 0.432 33 L N 0.817 122.068 121.223 0.047 0.000 2.131 33 L HA -0.174 4.166 4.340 0.000 0.000 0.210 33 L C 2.452 179.418 176.870 0.160 0.000 1.092 33 L CA 0.973 55.867 54.840 0.091 0.000 0.759 33 L CB -0.316 41.802 42.059 0.099 0.000 0.903 33 L HN 0.288 nan 8.230 nan 0.000 0.435 34 L N -0.664 120.632 121.223 0.121 0.000 2.201 34 L HA -0.146 4.194 4.340 0.000 0.000 0.212 34 L C 2.669 179.661 176.870 0.204 0.000 1.105 34 L CA 1.026 55.973 54.840 0.177 0.000 0.775 34 L CB -0.246 41.867 42.059 0.090 0.000 0.913 34 L HN 0.220 nan 8.230 nan 0.000 0.440 35 R N -0.597 119.922 120.500 0.031 0.000 2.210 35 R HA -0.026 4.314 4.340 0.000 0.000 0.203 35 R C 1.911 178.205 176.300 -0.010 0.000 1.010 35 R CA 0.487 56.576 56.100 -0.019 0.000 1.008 35 R CB 0.114 30.333 30.300 -0.135 0.000 0.923 35 R HN 0.268 nan 8.270 nan 0.000 0.469 36 K N -0.243 120.159 120.400 0.004 0.000 2.314 36 K HA 0.062 4.382 4.320 0.000 0.000 0.198 36 K C 1.714 178.267 176.600 -0.079 0.000 1.045 36 K CA 0.656 56.927 56.287 -0.026 0.000 0.988 36 K CB 0.417 32.911 32.500 -0.010 0.000 0.783 36 K HN 0.158 nan 8.250 nan 0.000 0.484 37 G N 1.219 109.962 108.800 -0.095 0.000 2.848 37 G HA2 -0.151 3.809 3.960 0.000 0.000 0.208 37 G HA3 -0.151 3.809 3.960 0.000 0.000 0.208 37 G C 0.021 174.431 174.900 -0.816 0.000 1.152 37 G CA -0.182 44.633 45.100 -0.475 0.000 0.789 37 G HN 0.284 nan 8.290 nan 0.000 0.531 38 N N -1.003 117.443 118.700 -0.424 0.000 2.727 38 N HA -0.180 4.560 4.740 0.000 0.000 0.251 38 N C 0.158 175.458 175.510 -0.351 0.000 1.040 38 N CA 0.846 53.717 53.050 -0.299 0.000 0.712 38 N CB -1.451 36.897 38.487 -0.231 0.000 0.912 38 N HN 0.582 nan 8.380 nan 0.000 0.545 39 Y N -0.697 119.599 120.300 -0.006 0.000 2.436 39 Y HA 0.372 4.922 4.550 0.000 0.000 0.288 39 Y C 1.523 177.421 175.900 -0.003 0.000 1.112 39 Y CA 1.003 59.101 58.100 -0.003 0.000 1.220 39 Y CB 0.585 39.044 38.460 -0.001 0.000 1.073 39 Y HN 0.379 nan 8.280 nan 0.000 0.552 40 A N -0.504 122.395 122.820 0.133 0.000 2.608 40 A HA 0.272 4.592 4.320 0.000 0.000 0.292 40 A C 0.512 178.124 177.584 0.047 0.000 1.066 40 A CA -0.429 51.653 52.037 0.076 0.000 0.676 40 A CB 0.689 19.738 19.000 0.081 0.000 1.277 40 A HN 0.160 nan 8.150 nan 0.000 0.413 41 E N -0.008 120.210 120.200 0.030 0.000 2.171 41 E HA -0.165 4.185 4.350 0.000 0.000 0.197 41 E C 0.341 176.956 176.600 0.026 0.000 0.997 41 E CA 1.419 57.831 56.400 0.020 0.000 0.810 41 E CB 0.029 29.738 29.700 0.016 0.000 0.738 41 E HN 0.552 nan 8.360 nan 0.000 0.467 42 R N -1.197 119.326 120.500 0.039 0.000 2.739 42 R HA 0.537 4.877 4.340 0.000 0.000 0.271 42 R C -1.542 174.798 176.300 0.067 0.000 1.010 42 R CA -0.889 55.239 56.100 0.047 0.000 0.897 42 R CB 2.328 32.654 30.300 0.042 0.000 1.236 42 R HN -0.169 nan 8.270 nan 0.000 0.466 43 V N 1.218 121.189 119.914 0.095 0.000 2.443 43 V HA 0.469 4.589 4.120 0.000 0.000 0.293 43 V C 0.594 176.783 176.094 0.159 0.000 1.021 43 V CA -0.800 61.582 62.300 0.136 0.000 0.848 43 V CB 1.620 33.556 31.823 0.188 0.000 0.998 43 V HN 0.954 nan 8.190 nan 0.000 0.424 44 G N 2.833 111.688 108.800 0.092 0.000 2.699 44 G HA2 0.373 4.333 3.960 0.000 0.000 0.246 44 G HA3 0.373 4.333 3.960 0.000 0.000 0.246 44 G C 1.086 176.001 174.900 0.025 0.000 1.219 44 G CA 0.266 45.399 45.100 0.056 0.000 0.866 44 G HN 1.042 nan 8.290 nan 0.000 0.572 45 A N 0.154 122.961 122.820 -0.022 0.000 1.968 45 A HA 0.155 4.475 4.320 0.000 0.000 0.217 45 A C 2.484 180.018 177.584 -0.083 0.000 1.169 45 A CA 1.986 53.962 52.037 -0.102 0.000 0.638 45 A CB -0.554 18.404 19.000 -0.069 0.000 0.812 45 A HN 1.019 nan 8.150 nan 0.000 0.446 46 G N -0.936 107.854 108.800 -0.017 0.000 2.623 46 G HA2 0.199 4.159 3.960 0.000 0.000 0.214 46 G HA3 0.199 4.159 3.960 0.000 0.000 0.214 46 G C 1.563 176.501 174.900 0.063 0.000 1.138 46 G CA 1.043 46.157 45.100 0.023 0.000 0.794 46 G HN 0.667 nan 8.290 nan 0.000 0.535 47 A N 2.105 124.949 122.820 0.040 0.000 1.883 47 A HA -0.006 4.314 4.320 0.000 0.000 0.217 47 A C 0.972 178.596 177.584 0.068 0.000 1.186 47 A CA 1.919 53.982 52.037 0.044 0.000 0.624 47 A CB -1.089 17.929 19.000 0.029 0.000 0.822 47 A HN 0.394 nan 8.150 nan 0.000 0.444 48 P HA -0.054 nan 4.420 nan 0.000 0.221 48 P C 1.583 178.930 177.300 0.078 0.000 1.150 48 P CA 1.209 64.359 63.100 0.083 0.000 0.800 48 P CB -0.153 31.603 31.700 0.094 0.000 0.787 49 V N -0.474 119.474 119.914 0.057 0.000 2.270 49 V HA -0.247 3.873 4.120 0.000 0.000 0.245 49 V C 2.627 178.779 176.094 0.097 0.000 1.043 49 V CA 1.717 64.050 62.300 0.055 0.000 1.014 49 V CB -1.502 30.334 31.823 0.022 0.000 0.645 49 V HN -0.001 nan 8.190 nan 0.000 0.447 50 Y N -0.207 120.084 120.300 -0.015 0.000 2.128 50 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 50 Y C 2.408 178.296 175.900 -0.020 0.000 1.154 50 Y CA 1.766 59.854 58.100 -0.020 0.000 1.149 50 Y CB 0.029 38.475 38.460 -0.023 0.000 0.976 50 Y HN 0.238 nan 8.280 nan 0.000 0.505 51 L N 0.412 121.776 121.223 0.235 0.000 2.056 51 L HA -0.106 4.234 4.340 0.000 0.000 0.207 51 L C 2.432 179.355 176.870 0.088 0.000 1.078 51 L CA 2.042 56.956 54.840 0.124 0.000 0.749 51 L CB -1.217 40.870 42.059 0.046 0.000 0.901 51 L HN 0.228 nan 8.230 nan 0.000 0.433 52 A N -0.495 122.381 122.820 0.094 0.000 1.933 52 A HA -0.108 4.212 4.320 0.000 0.000 0.218 52 A C 2.448 180.034 177.584 0.003 0.000 1.175 52 A CA 1.802 53.895 52.037 0.092 0.000 0.628 52 A CB -1.111 17.973 19.000 0.140 0.000 0.814 52 A HN 0.571 nan 8.150 nan 0.000 0.444 53 A N -0.551 122.276 122.820 0.012 0.000 1.902 53 A HA 0.009 4.329 4.320 0.000 0.000 0.217 53 A C 2.238 179.798 177.584 -0.040 0.000 1.181 53 A CA 1.776 53.791 52.037 -0.036 0.000 0.623 53 A CB -0.944 18.008 19.000 -0.080 0.000 0.818 53 A HN 0.383 nan 8.150 nan 0.000 0.443 54 V N 0.289 120.216 119.914 0.023 0.000 2.295 54 V HA -0.273 3.847 4.120 0.000 0.000 0.246 54 V C 2.580 178.658 176.094 -0.027 0.000 1.049 54 V CA 1.962 64.304 62.300 0.069 0.000 1.024 54 V CB -0.856 31.043 31.823 0.126 0.000 0.648 54 V HN 0.570 nan 8.190 nan 0.000 0.447 55 L N -0.171 120.973 121.223 -0.132 0.000 2.013 55 L HA -0.277 4.063 4.340 0.000 0.000 0.212 55 L C 2.632 179.117 176.870 -0.642 0.000 1.073 55 L CA 2.312 56.975 54.840 -0.295 0.000 0.753 55 L CB -0.601 41.309 42.059 -0.248 0.000 0.890 55 L HN 0.474 nan 8.230 nan 0.000 0.432 56 E N -0.485 119.207 120.200 -0.846 0.000 2.051 56 E HA -0.295 4.055 4.350 0.000 0.000 0.192 56 E C 2.211 178.620 176.600 -0.319 0.000 0.991 56 E CA 1.473 57.347 56.400 -0.876 0.000 0.799 56 E CB -0.245 29.183 29.700 -0.453 0.000 0.748 56 E HN 0.426 nan 8.360 nan 0.000 0.449 57 Y N 1.323 121.476 120.300 -0.244 0.000 2.097 57 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 57 Y C 1.897 177.730 175.900 -0.113 0.000 1.152 57 Y CA 1.882 59.901 58.100 -0.135 0.000 1.136 57 Y CB -0.523 37.879 38.460 -0.098 0.000 0.975 57 Y HN 0.048 nan 8.280 nan 0.000 0.498 58 L N -0.160 120.811 121.223 -0.421 0.000 2.083 58 L HA -0.220 4.120 4.340 0.000 0.000 0.209 58 L C 2.705 179.384 176.870 -0.318 0.000 1.083 58 L CA 2.066 56.636 54.840 -0.450 0.000 0.752 58 L CB -1.034 40.911 42.059 -0.189 0.000 0.899 58 L HN 0.465 nan 8.230 nan 0.000 0.433 59 T N -2.366 112.045 114.554 -0.238 0.000 2.985 59 T HA -0.009 4.341 4.350 0.000 0.000 0.266 59 T C 1.848 176.488 174.700 -0.100 0.000 1.076 59 T CA 0.831 62.865 62.100 -0.111 0.000 1.135 59 T CB 0.007 68.885 68.868 0.017 0.000 0.890 59 T HN 0.291 nan 8.240 nan 0.000 0.480 60 A N 1.382 124.109 122.820 -0.155 0.000 1.898 60 A HA 0.034 4.354 4.320 0.000 0.000 0.216 60 A C 2.257 179.753 177.584 -0.147 0.000 1.181 60 A CA 1.835 53.811 52.037 -0.102 0.000 0.620 60 A CB -0.880 18.076 19.000 -0.073 0.000 0.819 60 A HN 0.591 nan 8.150 nan 0.000 0.442 61 E N 0.210 120.228 120.200 -0.302 0.000 2.077 61 E HA -0.163 4.187 4.350 0.000 0.000 0.193 61 E C 1.766 178.272 176.600 -0.156 0.000 0.989 61 E CA 1.483 57.711 56.400 -0.286 0.000 0.800 61 E CB -0.200 29.184 29.700 -0.526 0.000 0.746 61 E HN 0.508 nan 8.360 nan 0.000 0.452 62 I N 0.470 120.957 120.570 -0.139 0.000 2.163 62 I HA -0.220 3.950 4.170 0.000 0.000 0.240 62 I C 2.447 178.541 176.117 -0.039 0.000 1.081 62 I CA 1.050 62.306 61.300 -0.073 0.000 1.353 62 I CB -1.374 36.593 38.000 -0.054 0.000 1.054 62 I HN 0.207 nan 8.210 nan 0.000 0.407 63 L N 0.484 121.689 121.223 -0.031 0.000 2.127 63 L HA -0.234 4.106 4.340 0.000 0.000 0.211 63 L C 2.584 179.447 176.870 -0.013 0.000 1.089 63 L CA 1.366 56.202 54.840 -0.007 0.000 0.757 63 L CB -0.630 41.433 42.059 0.007 0.000 0.899 63 L HN 0.263 nan 8.230 nan 0.000 0.434 64 E N 0.808 120.992 120.200 -0.026 0.000 2.077 64 E HA -0.204 4.146 4.350 0.000 0.000 0.193 64 E C 2.162 178.750 176.600 -0.020 0.000 0.989 64 E CA 1.432 57.819 56.400 -0.021 0.000 0.800 64 E CB -0.134 29.550 29.700 -0.026 0.000 0.746 64 E HN 0.408 nan 8.360 nan 0.000 0.452 65 L N -0.513 120.696 121.223 -0.023 0.000 2.162 65 L HA 0.087 4.427 4.340 0.000 0.000 0.205 65 L C 2.457 179.320 176.870 -0.012 0.000 1.086 65 L CA 0.712 55.542 54.840 -0.017 0.000 0.778 65 L CB -0.445 41.604 42.059 -0.016 0.000 0.928 65 L HN 0.210 nan 8.230 nan 0.000 0.446 66 A N 0.551 123.370 122.820 -0.001 0.000 1.902 66 A HA -0.112 4.208 4.320 0.000 0.000 0.217 66 A C 2.384 179.960 177.584 -0.013 0.000 1.181 66 A CA 1.656 53.707 52.037 0.022 0.000 0.623 66 A CB -1.185 17.842 19.000 0.045 0.000 0.818 66 A HN 0.419 nan 8.150 nan 0.000 0.443 67 G N 0.418 109.206 108.800 -0.020 0.000 2.446 67 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 67 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 67 G C 1.336 176.191 174.900 -0.076 0.000 1.168 67 G CA 1.169 46.244 45.100 -0.042 0.000 0.771 67 G HN 0.569 nan 8.290 nan 0.000 0.551 68 N N 1.354 120.019 118.700 -0.057 0.000 2.244 68 N HA -0.036 4.704 4.740 0.000 0.000 0.183 68 N C 2.374 177.830 175.510 -0.091 0.000 1.016 68 N CA 1.171 54.184 53.050 -0.061 0.000 0.866 68 N CB -0.504 37.961 38.487 -0.036 0.000 0.980 68 N HN 0.349 nan 8.380 nan 0.000 0.430 69 A N 1.039 123.798 122.820 -0.101 0.000 1.930 69 A HA 0.103 4.423 4.320 0.000 0.000 0.217 69 A C 2.377 179.759 177.584 -0.336 0.000 1.175 69 A CA 1.682 53.644 52.037 -0.125 0.000 0.627 69 A CB -0.717 18.262 19.000 -0.034 0.000 0.815 69 A HN 0.301 nan 8.150 nan 0.000 0.443 70 A N -0.090 122.428 122.820 -0.504 0.000 1.902 70 A HA -0.147 4.173 4.320 0.000 0.000 0.217 70 A C 2.248 179.638 177.584 -0.323 0.000 1.181 70 A CA 1.483 53.070 52.037 -0.751 0.000 0.623 70 A CB -0.440 18.297 19.000 -0.438 0.000 0.818 70 A HN 0.553 nan 8.150 nan 0.000 0.443 71 R N -0.139 120.248 120.500 -0.188 0.000 2.070 71 R HA -0.119 4.221 4.340 0.000 0.000 0.233 71 R C 1.689 177.937 176.300 -0.088 0.000 1.137 71 R CA 1.527 57.564 56.100 -0.105 0.000 0.945 71 R CB -0.536 29.722 30.300 -0.070 0.000 0.845 71 R HN 0.474 nan 8.270 nan 0.000 0.430 72 D N 0.435 120.783 120.400 -0.087 0.000 2.182 72 D HA -0.136 4.504 4.640 0.000 0.000 0.201 72 D C 1.116 177.388 176.300 -0.047 0.000 0.986 72 D CA 1.053 55.020 54.000 -0.054 0.000 0.847 72 D CB -0.299 40.475 40.800 -0.042 0.000 0.942 72 D HN 0.241 nan 8.370 nan 0.000 0.467 73 N N 0.708 119.362 118.700 -0.076 0.000 2.398 73 N HA -0.018 4.722 4.740 0.000 0.000 0.188 73 N C -0.374 175.125 175.510 -0.019 0.000 1.122 73 N CA 0.102 53.135 53.050 -0.027 0.000 0.866 73 N CB 0.451 38.947 38.487 0.016 0.000 0.970 73 N HN 0.207 nan 8.380 nan 0.000 0.462 74 K N 1.115 121.489 120.400 -0.043 0.000 4.361 74 K HA -0.146 4.174 4.320 0.000 0.000 0.294 74 K C -0.954 175.639 176.600 -0.011 0.000 0.970 74 K CA 0.783 57.056 56.287 -0.025 0.000 0.913 74 K CB -0.644 31.852 32.500 -0.007 0.000 1.583 74 K HN 0.126 nan 8.250 nan 0.000 0.438 75 K N -0.186 120.195 120.400 -0.031 0.000 2.557 75 K HA 0.149 4.469 4.320 0.000 0.000 0.261 75 K C 0.780 177.371 176.600 -0.016 0.000 0.932 75 K CA -0.381 55.910 56.287 0.006 0.000 0.829 75 K CB 1.691 34.237 32.500 0.076 0.000 1.358 75 K HN 0.308 nan 8.250 nan 0.000 0.430 76 T N -1.663 112.896 114.554 0.008 0.000 3.081 76 T HA 0.153 4.503 4.350 0.000 0.000 0.250 76 T C 0.517 175.228 174.700 0.018 0.000 1.100 76 T CA 0.260 62.361 62.100 0.002 0.000 1.038 76 T CB 0.268 69.139 68.868 0.005 0.000 0.962 76 T HN 0.372 nan 8.240 nan 0.000 0.516 77 R N 0.775 121.304 120.500 0.048 0.000 2.343 77 R HA 0.588 4.928 4.340 0.000 0.000 0.320 77 R C -0.753 175.638 176.300 0.151 0.000 0.956 77 R CA -0.795 55.348 56.100 0.072 0.000 0.836 77 R CB 0.871 31.206 30.300 0.060 0.000 1.151 77 R HN 0.346 nan 8.270 nan 0.000 0.450 78 I N 6.943 127.597 120.570 0.140 0.000 2.517 78 I HA 0.103 4.273 4.170 0.000 0.000 0.285 78 I C 0.570 176.787 176.117 0.168 0.000 1.106 78 I CA 0.230 61.675 61.300 0.242 0.000 1.402 78 I CB 0.290 38.365 38.000 0.124 0.000 1.399 78 I HN 0.536 nan 8.210 nan 0.000 0.535 79 I N 4.489 125.126 120.570 0.111 0.000 3.023 79 I HA 0.493 4.663 4.170 0.000 0.000 0.312 79 I C -2.200 173.823 176.117 -0.157 0.000 1.056 79 I CA -2.447 58.778 61.300 -0.125 0.000 1.033 79 I CB 1.076 38.919 38.000 -0.261 0.000 1.233 79 I HN 0.204 nan 8.210 nan 0.000 0.462 80 P HA -0.236 nan 4.420 nan 0.000 0.216 80 P C 1.530 178.773 177.300 -0.095 0.000 1.157 80 P CA 1.933 64.987 63.100 -0.076 0.000 0.880 80 P CB -0.066 31.597 31.700 -0.061 0.000 0.791 81 R N -0.763 119.631 120.500 -0.177 0.000 2.127 81 R HA -0.197 4.143 4.340 0.000 0.000 0.238 81 R C 2.015 178.279 176.300 -0.060 0.000 1.134 81 R CA 1.839 57.854 56.100 -0.143 0.000 0.975 81 R CB -1.205 28.982 30.300 -0.189 0.000 0.865 81 R HN 0.357 nan 8.270 nan 0.000 0.447 82 H N -0.365 118.704 119.070 -0.001 0.000 2.363 82 H HA 0.019 4.575 4.556 0.000 0.000 0.301 82 H C 1.982 177.308 175.328 -0.004 0.000 1.074 82 H CA 1.323 57.370 56.048 -0.002 0.000 1.354 82 H CB 0.027 29.788 29.762 -0.002 0.000 1.397 82 H HN 0.111 nan 8.280 nan 0.000 0.516 83 L N 0.632 121.913 121.223 0.097 0.000 2.131 83 L HA -0.215 4.125 4.340 0.000 0.000 0.210 83 L C 2.624 179.513 176.870 0.031 0.000 1.092 83 L CA 1.122 55.992 54.840 0.050 0.000 0.759 83 L CB -0.230 41.846 42.059 0.027 0.000 0.903 83 L HN 0.293 nan 8.230 nan 0.000 0.435 84 Q N 0.544 120.358 119.800 0.023 0.000 2.119 84 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 84 Q C 2.109 178.123 176.000 0.023 0.000 0.972 84 Q CA 1.616 57.428 55.803 0.015 0.000 0.847 84 Q CB -0.191 28.549 28.738 0.003 0.000 0.903 84 Q HN 0.468 nan 8.270 nan 0.000 0.433 85 L N -0.225 121.023 121.223 0.041 0.000 2.072 85 L HA -0.052 4.288 4.340 0.000 0.000 0.205 85 L C 2.469 179.356 176.870 0.028 0.000 1.079 85 L CA 0.911 55.774 54.840 0.039 0.000 0.752 85 L CB -0.818 41.277 42.059 0.061 0.000 0.906 85 L HN 0.350 nan 8.230 nan 0.000 0.436 86 A N -0.075 122.764 122.820 0.032 0.000 1.883 86 A HA -0.173 4.147 4.320 0.000 0.000 0.217 86 A C 2.328 179.916 177.584 0.007 0.000 1.186 86 A CA 2.035 54.082 52.037 0.015 0.000 0.624 86 A CB -0.888 18.120 19.000 0.015 0.000 0.822 86 A HN 0.192 nan 8.150 nan 0.000 0.444 87 V N 0.256 120.175 119.914 0.008 0.000 2.261 87 V HA -0.225 3.895 4.120 0.000 0.000 0.246 87 V C 2.653 178.749 176.094 0.004 0.000 1.047 87 V CA 2.084 64.385 62.300 0.002 0.000 1.015 87 V CB -0.818 31.006 31.823 0.002 0.000 0.642 87 V HN 0.463 nan 8.190 nan 0.000 0.446 88 R N 0.740 121.244 120.500 0.007 0.000 2.189 88 R HA 0.006 4.346 4.340 0.000 0.000 0.218 88 R C 1.633 177.937 176.300 0.007 0.000 1.074 88 R CA 0.647 56.752 56.100 0.007 0.000 0.991 88 R CB -1.043 29.262 30.300 0.008 0.000 0.883 88 R HN 0.549 nan 8.270 nan 0.000 0.457 89 N N 0.989 119.693 118.700 0.008 0.000 2.398 89 N HA -0.060 4.680 4.740 0.000 0.000 0.188 89 N C -0.501 175.012 175.510 0.005 0.000 1.122 89 N CA 0.305 53.359 53.050 0.007 0.000 0.866 89 N CB 0.245 38.737 38.487 0.007 0.000 0.970 89 N HN 0.130 nan 8.380 nan 0.000 0.462 90 D N 0.625 121.027 120.400 0.004 0.000 2.414 90 D HA 0.077 4.717 4.640 0.000 0.000 0.232 90 D C 1.012 177.315 176.300 0.005 0.000 1.070 90 D CA -0.360 53.642 54.000 0.003 0.000 0.839 90 D CB 1.456 42.256 40.800 -0.001 0.000 1.079 90 D HN -0.005 nan 8.370 nan 0.000 0.521 91 E N 2.784 122.988 120.200 0.007 0.000 2.048 91 E HA -0.283 4.067 4.350 0.000 0.000 0.202 91 E C 0.882 177.488 176.600 0.009 0.000 1.021 91 E CA 1.603 58.008 56.400 0.008 0.000 0.825 91 E CB 0.288 29.994 29.700 0.009 0.000 0.756 91 E HN 0.628 nan 8.360 nan 0.000 0.454 92 E N 0.109 120.315 120.200 0.011 0.000 2.106 92 E HA -0.152 4.198 4.350 0.000 0.000 0.192 92 E C 2.384 178.990 176.600 0.009 0.000 0.984 92 E CA 0.842 57.251 56.400 0.014 0.000 0.806 92 E CB -0.068 29.646 29.700 0.024 0.000 0.750 92 E HN 0.362 nan 8.360 nan 0.000 0.458 93 L N 1.185 122.409 121.223 0.003 0.000 2.141 93 L HA -0.152 4.188 4.340 0.000 0.000 0.209 93 L C 2.348 179.218 176.870 -0.001 0.000 1.094 93 L CA 0.862 55.699 54.840 -0.005 0.000 0.763 93 L CB -0.349 41.701 42.059 -0.015 0.000 0.908 93 L HN 0.147 nan 8.230 nan 0.000 0.437 94 N N 0.440 119.141 118.700 0.002 0.000 2.244 94 N HA -0.215 4.525 4.740 0.000 0.000 0.183 94 N C 1.770 177.283 175.510 0.004 0.000 1.016 94 N CA 1.275 54.327 53.050 0.003 0.000 0.866 94 N CB 0.078 38.568 38.487 0.004 0.000 0.980 94 N HN 0.149 nan 8.380 nan 0.000 0.430 95 K N -0.429 119.974 120.400 0.006 0.000 2.031 95 K HA -0.042 4.278 4.320 0.000 0.000 0.205 95 K C 1.800 178.404 176.600 0.007 0.000 1.049 95 K CA 0.788 57.080 56.287 0.007 0.000 0.939 95 K CB -0.251 32.254 32.500 0.009 0.000 0.717 95 K HN 0.176 nan 8.250 nan 0.000 0.438 96 L N 1.160 122.388 121.223 0.007 0.000 2.127 96 L HA -0.085 4.255 4.340 0.000 0.000 0.211 96 L C 0.997 177.869 176.870 0.005 0.000 1.089 96 L CA 1.718 56.562 54.840 0.006 0.000 0.757 96 L CB -0.021 42.041 42.059 0.005 0.000 0.899 96 L HN 0.153 nan 8.230 nan 0.000 0.434 97 L N -0.704 120.521 121.223 0.003 0.000 3.094 97 L HA 0.319 4.659 4.340 0.000 0.000 0.254 97 L C 1.820 178.692 176.870 0.004 0.000 1.298 97 L CA 0.207 55.049 54.840 0.003 0.000 1.050 97 L CB -0.281 41.779 42.059 0.002 0.000 1.420 97 L HN 0.214 nan 8.230 nan 0.000 0.548 98 G N 0.195 108.998 108.800 0.005 0.000 2.470 98 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 98 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 98 G C 1.443 176.346 174.900 0.005 0.000 1.121 98 G CA 0.288 45.391 45.100 0.005 0.000 0.766 98 G HN 0.201 nan 8.290 nan 0.000 0.553 99 R N -0.198 120.305 120.500 0.005 0.000 2.586 99 R HA 0.334 4.674 4.340 0.000 0.000 0.336 99 R C -0.551 175.752 176.300 0.006 0.000 1.060 99 R CA -0.120 55.983 56.100 0.005 0.000 1.079 99 R CB 0.497 30.801 30.300 0.006 0.000 1.317 99 R HN 0.212 nan 8.270 nan 0.000 0.568 100 V N 1.075 120.992 119.914 0.005 0.000 2.667 100 V HA 0.432 4.552 4.120 0.000 0.000 0.308 100 V C 0.255 176.351 176.094 0.004 0.000 1.048 100 V CA -0.725 61.578 62.300 0.005 0.000 0.928 100 V CB 2.188 34.014 31.823 0.006 0.000 1.004 100 V HN 0.275 nan 8.190 nan 0.000 0.444 101 T N 1.954 116.510 114.554 0.003 0.000 2.812 101 T HA 0.666 5.016 4.350 0.000 0.000 0.282 101 T C -0.672 174.028 174.700 0.001 0.000 0.990 101 T CA -0.442 61.659 62.100 0.002 0.000 0.960 101 T CB 0.818 69.686 68.868 0.001 0.000 0.948 101 T HN 0.368 nan 8.240 nan 0.000 0.438 102 I N 3.737 124.306 120.570 -0.001 0.000 2.322 102 I HA 0.422 4.592 4.170 0.000 0.000 0.292 102 I C 1.222 177.335 176.117 -0.007 0.000 1.060 102 I CA -0.778 60.520 61.300 -0.003 0.000 1.309 102 I CB 0.680 38.678 38.000 -0.003 0.000 1.415 102 I HN 0.918 nan 8.210 nan 0.000 0.492 103 A N 6.103 128.919 122.820 -0.007 0.000 2.520 103 A HA 0.069 4.389 4.320 0.000 0.000 0.235 103 A C 0.923 178.497 177.584 -0.017 0.000 1.065 103 A CA 0.016 52.048 52.037 -0.010 0.000 0.764 103 A CB 0.184 19.179 19.000 -0.008 0.000 1.002 103 A HN 0.816 nan 8.150 nan 0.000 0.502 104 Q N -0.291 119.498 119.800 -0.019 0.000 2.480 104 Q HA -0.208 4.132 4.340 0.000 0.000 0.265 104 Q C 1.024 177.004 176.000 -0.034 0.000 1.072 104 Q CA 1.428 57.214 55.803 -0.027 0.000 1.018 104 Q CB -2.120 26.598 28.738 -0.033 0.000 1.433 104 Q HN 1.242 nan 8.270 nan 0.000 0.513 105 G N -0.987 107.799 108.800 -0.025 0.000 2.595 105 G HA2 0.356 4.316 3.960 0.000 0.000 0.213 105 G HA3 0.356 4.316 3.960 0.000 0.000 0.213 105 G C 0.920 175.809 174.900 -0.018 0.000 1.141 105 G CA 0.980 46.066 45.100 -0.024 0.000 0.806 105 G HN 0.936 nan 8.290 nan 0.000 0.530 106 G N -0.848 107.944 108.800 -0.014 0.000 2.601 106 G HA2 0.101 4.061 3.960 0.000 0.000 0.252 106 G HA3 0.101 4.061 3.960 0.000 0.000 0.252 106 G C 0.035 174.933 174.900 -0.003 0.000 1.294 106 G CA 0.871 45.966 45.100 -0.009 0.000 0.912 106 G HN 1.621 nan 8.290 nan 0.000 0.574 107 V N -2.873 117.041 119.914 -0.000 0.000 3.078 107 V HA 0.806 4.926 4.120 0.000 0.000 0.311 107 V C 0.609 176.706 176.094 0.006 0.000 1.138 107 V CA -1.241 61.061 62.300 0.003 0.000 1.007 107 V CB 1.803 33.627 31.823 0.002 0.000 1.045 107 V HN 1.122 nan 8.190 nan 0.000 0.432 108 L N 2.683 123.911 121.223 0.007 0.000 2.455 108 L HA 0.321 4.661 4.340 0.000 0.000 0.272 108 L C -1.997 174.877 176.870 0.008 0.000 1.174 108 L CA -1.071 53.774 54.840 0.009 0.000 0.869 108 L CB 0.597 42.661 42.059 0.009 0.000 1.130 108 L HN 0.554 nan 8.230 nan 0.000 0.474 109 P HA 0.056 nan 4.420 nan 0.000 0.263 109 P C -1.003 176.300 177.300 0.006 0.000 1.195 109 P CA 0.280 63.384 63.100 0.007 0.000 0.762 109 P CB 0.368 32.073 31.700 0.009 0.000 0.799 110 N N 3.342 122.045 118.700 0.005 0.000 2.697 110 N HA 0.344 5.084 4.740 0.000 0.000 0.271 110 N C -1.921 173.592 175.510 0.004 0.000 1.149 110 N CA -0.372 52.681 53.050 0.004 0.000 0.939 110 N CB 0.453 38.943 38.487 0.004 0.000 1.534 110 N HN -0.026 nan 8.380 nan 0.000 0.556 111 I N 2.031 122.603 120.570 0.003 0.000 2.406 111 I HA 0.348 4.518 4.170 0.000 0.000 0.290 111 I C 0.003 176.122 176.117 0.003 0.000 0.999 111 I CA -0.626 60.676 61.300 0.003 0.000 1.124 111 I CB 1.780 39.782 38.000 0.003 0.000 1.289 111 I HN 0.333 nan 8.210 nan 0.000 0.441 112 Q N 4.178 123.979 119.800 0.002 0.000 2.271 112 Q HA 0.152 4.492 4.340 0.000 0.000 0.273 112 Q C 1.251 177.253 176.000 0.002 0.000 1.051 112 Q CA 0.153 55.958 55.803 0.002 0.000 0.901 112 Q CB 0.773 29.513 28.738 0.002 0.000 1.174 112 Q HN 0.801 nan 8.270 nan 0.000 0.385 113 S N 2.096 117.797 115.700 0.002 0.000 2.426 113 S HA -0.245 4.225 4.470 0.000 0.000 0.259 113 S C 1.851 176.452 174.600 0.002 0.000 1.096 113 S CA 2.197 60.399 58.200 0.002 0.000 1.219 113 S CB -0.695 62.506 63.200 0.002 0.000 1.124 113 S HN 0.727 nan 8.310 nan 0.000 0.436 114 V N 0.291 120.206 119.914 0.002 0.000 2.982 114 V HA -0.043 4.077 4.120 0.000 0.000 0.265 114 V C 1.606 177.701 176.094 0.001 0.000 1.122 114 V CA 1.494 63.795 62.300 0.001 0.000 1.143 114 V CB -1.077 30.747 31.823 0.001 0.000 0.726 114 V HN 0.472 nan 8.190 nan 0.000 0.507 115 L N -0.714 120.510 121.223 0.002 0.000 2.375 115 L HA 0.277 4.617 4.340 0.000 0.000 0.215 115 L C 1.229 178.100 176.870 0.002 0.000 1.108 115 L CA 0.231 55.072 54.840 0.002 0.000 0.830 115 L CB -0.133 41.927 42.059 0.002 0.000 0.959 115 L HN 0.282 nan 8.230 nan 0.000 0.457 116 L N 1.356 122.580 121.223 0.002 0.000 2.452 116 L HA 0.181 4.521 4.340 0.000 0.000 0.267 116 L C -1.765 175.106 176.870 0.001 0.000 1.188 116 L CA -1.525 53.316 54.840 0.002 0.000 0.821 116 L CB -0.044 42.016 42.059 0.002 0.000 1.102 116 L HN -0.065 nan 8.230 nan 0.000 0.470 117 P HA 0.235 nan 4.420 nan 0.000 0.284 117 P C -0.865 176.436 177.300 0.001 0.000 1.253 117 P CA -0.723 62.378 63.100 0.001 0.000 0.800 117 P CB 1.668 33.368 31.700 0.001 0.000 0.961 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543