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 2ieq_1_B DATA FIRST_RESID 1 DATA SEQUENCE KAINNIVASF SSVNDAITQT AEAIHTVTIA LNKIQDVVNQ QGSALNHLTS DATA SEQUENCE QLXXXXXXXX XXXXXXXXLT YLNLSSELKQ LEAKTASLFQ TTVELQGLID DATA SEQUENCE QINST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 A N 1.396 124.216 122.820 0.001 0.000 1.873 2 A HA -0.203 4.117 4.320 0.000 0.000 0.218 2 A C 1.891 179.478 177.584 0.004 0.000 1.193 2 A CA 2.244 54.280 52.037 -0.002 0.000 0.629 2 A CB -0.504 18.496 19.000 -0.000 0.000 0.826 2 A HN 0.655 nan 8.150 nan 0.000 0.447 3 I N 0.783 121.362 120.570 0.014 0.000 2.194 3 I HA -0.303 3.867 4.170 0.000 0.000 0.246 3 I C 1.918 178.054 176.117 0.031 0.000 1.093 3 I CA 2.157 63.474 61.300 0.029 0.000 1.355 3 I CB -0.623 37.395 38.000 0.031 0.000 1.046 3 I HN 0.470 nan 8.210 nan 0.000 0.413 4 N N 0.111 118.824 118.700 0.021 0.000 2.120 4 N HA -0.191 4.549 4.740 0.000 0.000 0.188 4 N C 1.450 176.969 175.510 0.014 0.000 1.024 4 N CA 1.743 54.805 53.050 0.020 0.000 0.852 4 N CB -0.309 38.186 38.487 0.013 0.000 1.003 4 N HN 0.519 nan 8.380 nan 0.000 0.424 5 N N 0.250 118.950 118.700 -0.000 0.000 2.354 5 N HA 0.069 4.809 4.740 0.000 0.000 0.179 5 N C 1.417 176.903 175.510 -0.040 0.000 1.021 5 N CA 0.402 53.442 53.050 -0.018 0.000 0.887 5 N CB 0.138 38.610 38.487 -0.025 0.000 0.974 5 N HN 0.175 nan 8.380 nan 0.000 0.437 6 I N 0.340 120.891 120.570 -0.032 0.000 2.179 6 I HA -0.234 3.936 4.170 0.000 0.000 0.242 6 I C 1.954 178.083 176.117 0.019 0.000 1.088 6 I CA 0.888 62.149 61.300 -0.065 0.000 1.357 6 I CB -0.239 37.759 38.000 -0.002 0.000 1.051 6 I HN -0.009 nan 8.210 nan 0.000 0.409 7 V N 1.021 120.994 119.914 0.098 0.000 2.295 7 V HA -0.310 3.811 4.120 0.000 0.000 0.246 7 V C 2.725 178.884 176.094 0.109 0.000 1.049 7 V CA 2.052 64.444 62.300 0.154 0.000 1.024 7 V CB -1.077 30.808 31.823 0.102 0.000 0.648 7 V HN 0.507 nan 8.190 nan 0.000 0.447 8 A N -0.353 122.495 122.820 0.046 0.000 1.902 8 A HA -0.214 4.107 4.320 0.000 0.000 0.217 8 A C 2.482 180.072 177.584 0.010 0.000 1.181 8 A CA 2.300 54.353 52.037 0.027 0.000 0.623 8 A CB -0.692 18.313 19.000 0.007 0.000 0.818 8 A HN 0.522 nan 8.150 nan 0.000 0.443 9 S N -0.644 115.028 115.700 -0.048 0.000 2.348 9 S HA -0.113 4.357 4.470 0.000 0.000 0.221 9 S C 1.612 176.160 174.600 -0.086 0.000 1.033 9 S CA 1.516 59.645 58.200 -0.119 0.000 1.010 9 S CB -0.563 62.490 63.200 -0.245 0.000 0.891 9 S HN 0.516 nan 8.310 nan 0.000 0.442 10 F N 2.249 122.200 119.950 0.003 0.000 2.161 10 F HA -0.094 4.432 4.527 -0.000 0.000 0.300 10 F C 2.757 178.560 175.800 0.005 0.000 1.089 10 F CA 0.829 58.831 58.000 0.003 0.000 1.282 10 F CB -0.933 38.070 39.000 0.004 0.000 1.010 10 F HN 0.105 nan 8.300 nan 0.000 0.485 11 S N -1.082 114.727 115.700 0.182 0.000 2.383 11 S HA -0.194 4.276 4.470 0.000 0.000 0.227 11 S C 2.318 176.963 174.600 0.074 0.000 1.026 11 S CA 1.248 59.513 58.200 0.108 0.000 0.981 11 S CB -0.523 62.723 63.200 0.077 0.000 0.818 11 S HN 0.405 nan 8.310 nan 0.000 0.472 12 S N 1.036 116.768 115.700 0.054 0.000 2.368 12 S HA -0.071 4.399 4.470 0.000 0.000 0.224 12 S C 1.911 176.533 174.600 0.037 0.000 1.029 12 S CA 1.194 59.413 58.200 0.031 0.000 0.988 12 S CB -0.360 62.844 63.200 0.007 0.000 0.838 12 S HN 0.299 nan 8.310 nan 0.000 0.462 13 V N 2.592 122.537 119.914 0.051 0.000 2.343 13 V HA -0.124 3.997 4.120 0.000 0.000 0.247 13 V C 2.589 178.723 176.094 0.067 0.000 1.051 13 V CA 2.074 64.410 62.300 0.061 0.000 1.036 13 V CB -1.097 30.786 31.823 0.101 0.000 0.654 13 V HN 0.521 nan 8.190 nan 0.000 0.451 14 N N 0.314 119.065 118.700 0.086 0.000 2.223 14 N HA -0.185 4.555 4.740 0.000 0.000 0.185 14 N C 1.575 177.115 175.510 0.050 0.000 1.016 14 N CA 1.613 54.703 53.050 0.067 0.000 0.863 14 N CB -0.335 38.195 38.487 0.072 0.000 0.983 14 N HN 0.576 nan 8.380 nan 0.000 0.429 15 D N -0.498 119.931 120.400 0.048 0.000 2.123 15 D HA -0.042 4.598 4.640 0.000 0.000 0.196 15 D C 1.742 178.059 176.300 0.027 0.000 0.992 15 D CA 1.456 55.480 54.000 0.040 0.000 0.833 15 D CB -0.229 40.592 40.800 0.035 0.000 0.954 15 D HN 0.320 nan 8.370 nan 0.000 0.455 16 A N 0.049 122.880 122.820 0.020 0.000 1.902 16 A HA -0.117 4.203 4.320 0.000 0.000 0.217 16 A C 2.398 179.975 177.584 -0.012 0.000 1.181 16 A CA 1.137 53.177 52.037 0.005 0.000 0.623 16 A CB -0.766 18.238 19.000 0.006 0.000 0.818 16 A HN 0.373 nan 8.150 nan 0.000 0.443 17 I N -0.495 120.069 120.570 -0.009 0.000 2.226 17 I HA -0.230 3.940 4.170 0.000 0.000 0.245 17 I C 2.576 178.639 176.117 -0.091 0.000 1.100 17 I CA 1.760 63.035 61.300 -0.043 0.000 1.374 17 I CB -0.720 37.266 38.000 -0.023 0.000 1.057 17 I HN 0.251 nan 8.210 nan 0.000 0.413 18 T N 0.153 114.684 114.554 -0.037 0.000 2.720 18 T HA -0.244 4.106 4.350 0.000 0.000 0.268 18 T C 1.872 176.543 174.700 -0.049 0.000 1.037 18 T CA 1.418 63.505 62.100 -0.022 0.000 1.144 18 T CB -0.268 68.662 68.868 0.103 0.000 0.864 18 T HN 0.416 nan 8.240 nan 0.000 0.444 19 Q N 0.180 119.971 119.800 -0.014 0.000 2.167 19 Q HA -0.067 4.274 4.340 0.000 0.000 0.202 19 Q C 2.591 178.566 176.000 -0.040 0.000 0.970 19 Q CA 1.374 57.176 55.803 -0.003 0.000 0.855 19 Q CB -0.269 28.473 28.738 0.006 0.000 0.911 19 Q HN 0.444 nan 8.270 nan 0.000 0.438 20 T N 0.728 115.237 114.554 -0.075 0.000 2.777 20 T HA -0.127 4.223 4.350 0.000 0.000 0.266 20 T C 1.918 176.528 174.700 -0.150 0.000 1.040 20 T CA 1.161 63.208 62.100 -0.089 0.000 1.141 20 T CB -0.255 68.564 68.868 -0.083 0.000 0.868 20 T HN 0.386 nan 8.240 nan 0.000 0.444 21 A N 1.650 124.285 122.820 -0.308 0.000 1.902 21 A HA -0.143 4.178 4.320 0.000 0.000 0.217 21 A C 2.197 179.616 177.584 -0.274 0.000 1.181 21 A CA 1.647 53.372 52.037 -0.520 0.000 0.623 21 A CB -0.558 17.613 19.000 -1.380 0.000 0.818 21 A HN 0.564 nan 8.150 nan 0.000 0.443 22 E N -0.259 119.868 120.200 -0.122 0.000 2.077 22 E HA -0.135 4.215 4.350 0.000 0.000 0.193 22 E C 2.350 179.019 176.600 0.115 0.000 0.989 22 E CA 1.006 57.490 56.400 0.141 0.000 0.800 22 E CB -0.308 29.491 29.700 0.164 0.000 0.746 22 E HN 0.623 nan 8.360 nan 0.000 0.452 23 A N 1.472 124.312 122.820 0.033 0.000 1.877 23 A HA -0.191 4.129 4.320 0.000 0.000 0.216 23 A C 2.139 179.732 177.584 0.014 0.000 1.186 23 A CA 1.167 53.215 52.037 0.019 0.000 0.620 23 A CB -0.484 18.514 19.000 -0.004 0.000 0.822 23 A HN 0.117 nan 8.150 nan 0.000 0.443 24 I N 0.040 120.611 120.570 0.002 0.000 2.208 24 I HA -0.271 3.899 4.170 0.000 0.000 0.245 24 I C 2.366 178.515 176.117 0.053 0.000 1.097 24 I CA 1.963 63.268 61.300 0.010 0.000 1.363 24 I CB -1.770 36.222 38.000 -0.013 0.000 1.051 24 I HN 0.620 nan 8.210 nan 0.000 0.413 25 H N 0.937 120.016 119.070 0.016 0.000 2.352 25 H HA -0.168 4.388 4.556 0.000 0.000 0.299 25 H C 1.996 177.347 175.328 0.038 0.000 1.097 25 H CA 2.233 58.312 56.048 0.052 0.000 1.311 25 H CB 0.287 30.117 29.762 0.114 0.000 1.377 25 H HN 0.246 nan 8.280 nan 0.000 0.504 26 T N 0.699 115.166 114.554 -0.146 0.000 2.746 26 T HA -0.104 4.246 4.350 0.000 0.000 0.267 26 T C 2.310 176.930 174.700 -0.133 0.000 1.039 26 T CA 1.283 63.275 62.100 -0.181 0.000 1.142 26 T CB -0.389 68.451 68.868 -0.047 0.000 0.866 26 T HN 0.152 nan 8.240 nan 0.000 0.444 27 V N 1.614 121.485 119.914 -0.072 0.000 2.343 27 V HA -0.194 3.926 4.120 0.000 0.000 0.247 27 V C 2.772 178.829 176.094 -0.063 0.000 1.051 27 V CA 1.999 64.267 62.300 -0.053 0.000 1.036 27 V CB -1.198 30.608 31.823 -0.029 0.000 0.654 27 V HN 0.536 nan 8.190 nan 0.000 0.451 28 T N 0.372 114.886 114.554 -0.068 0.000 2.720 28 T HA -0.173 4.177 4.350 0.000 0.000 0.268 28 T C 1.809 176.462 174.700 -0.078 0.000 1.037 28 T CA 1.887 63.956 62.100 -0.052 0.000 1.144 28 T CB -0.303 68.557 68.868 -0.012 0.000 0.864 28 T HN 0.361 nan 8.240 nan 0.000 0.444 29 I N 1.257 121.737 120.570 -0.151 0.000 2.179 29 I HA -0.207 3.963 4.170 0.000 0.000 0.242 29 I C 2.942 179.012 176.117 -0.077 0.000 1.088 29 I CA 1.224 62.448 61.300 -0.127 0.000 1.357 29 I CB -0.522 37.366 38.000 -0.187 0.000 1.051 29 I HN 0.203 nan 8.210 nan 0.000 0.409 30 A N 0.921 123.696 122.820 -0.075 0.000 1.902 30 A HA -0.164 4.156 4.320 0.000 0.000 0.217 30 A C 2.292 179.851 177.584 -0.041 0.000 1.181 30 A CA 1.470 53.476 52.037 -0.050 0.000 0.623 30 A CB -0.872 18.101 19.000 -0.046 0.000 0.818 30 A HN 0.393 nan 8.150 nan 0.000 0.443 31 L N -0.469 120.729 121.223 -0.042 0.000 2.093 31 L HA -0.168 4.172 4.340 0.000 0.000 0.208 31 L C 2.498 179.346 176.870 -0.035 0.000 1.085 31 L CA 1.312 56.131 54.840 -0.036 0.000 0.755 31 L CB -0.563 41.477 42.059 -0.031 0.000 0.904 31 L HN 0.417 nan 8.230 nan 0.000 0.435 32 N N 0.584 119.265 118.700 -0.031 0.000 2.188 32 N HA -0.164 4.576 4.740 0.000 0.000 0.184 32 N C 1.740 177.236 175.510 -0.023 0.000 1.018 32 N CA 1.357 54.394 53.050 -0.022 0.000 0.858 32 N CB 0.099 38.578 38.487 -0.013 0.000 0.989 32 N HN 0.235 nan 8.380 nan 0.000 0.426 33 K N -0.050 120.334 120.400 -0.026 0.000 2.057 33 K HA 0.008 4.328 4.320 0.000 0.000 0.206 33 K C 2.089 178.673 176.600 -0.026 0.000 1.050 33 K CA 0.827 57.100 56.287 -0.023 0.000 0.935 33 K CB -0.028 32.458 32.500 -0.024 0.000 0.715 33 K HN 0.205 nan 8.250 nan 0.000 0.439 34 I N 1.315 121.866 120.570 -0.032 0.000 2.179 34 I HA -0.331 3.839 4.170 0.000 0.000 0.242 34 I C 2.833 178.921 176.117 -0.048 0.000 1.088 34 I CA 1.298 62.577 61.300 -0.036 0.000 1.357 34 I CB -0.229 37.748 38.000 -0.038 0.000 1.051 34 I HN 0.272 nan 8.210 nan 0.000 0.409 35 Q N 0.756 120.522 119.800 -0.057 0.000 2.112 35 Q HA -0.325 4.015 4.340 0.000 0.000 0.206 35 Q C 1.833 177.790 176.000 -0.071 0.000 0.987 35 Q CA 2.460 58.210 55.803 -0.089 0.000 0.858 35 Q CB -0.133 28.552 28.738 -0.088 0.000 0.905 35 Q HN 0.492 nan 8.270 nan 0.000 0.420 36 D N -0.644 119.736 120.400 -0.034 0.000 2.097 36 D HA -0.141 4.500 4.640 0.000 0.000 0.197 36 D C 1.841 178.134 176.300 -0.011 0.000 0.984 36 D CA 1.633 55.627 54.000 -0.010 0.000 0.826 36 D CB -0.183 40.616 40.800 -0.002 0.000 0.973 36 D HN 0.201 nan 8.370 nan 0.000 0.460 37 V N 0.039 119.942 119.914 -0.017 0.000 2.358 37 V HA -0.163 3.957 4.120 0.000 0.000 0.246 37 V C 2.756 178.840 176.094 -0.018 0.000 1.047 37 V CA 1.250 63.542 62.300 -0.014 0.000 1.035 37 V CB -0.327 31.488 31.823 -0.014 0.000 0.658 37 V HN 0.141 nan 8.190 nan 0.000 0.452 38 V N 0.768 120.662 119.914 -0.033 0.000 2.343 38 V HA -0.226 3.894 4.120 0.000 0.000 0.247 38 V C 2.278 178.352 176.094 -0.034 0.000 1.051 38 V CA 2.080 64.357 62.300 -0.039 0.000 1.036 38 V CB -0.759 31.027 31.823 -0.060 0.000 0.654 38 V HN 0.584 nan 8.190 nan 0.000 0.451 39 N N -0.335 118.339 118.700 -0.043 0.000 2.331 39 N HA -0.127 4.613 4.740 0.000 0.000 0.180 39 N C 1.895 177.427 175.510 0.037 0.000 1.019 39 N CA 0.924 53.974 53.050 -0.000 0.000 0.881 39 N CB -0.171 38.322 38.487 0.010 0.000 0.972 39 N HN 0.596 nan 8.380 nan 0.000 0.435 40 Q N 0.671 120.484 119.800 0.021 0.000 2.119 40 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 40 Q C 1.826 177.836 176.000 0.017 0.000 0.972 40 Q CA 1.061 56.876 55.803 0.019 0.000 0.847 40 Q CB -0.012 28.732 28.738 0.009 0.000 0.903 40 Q HN 0.484 nan 8.270 nan 0.000 0.433 41 Q N -0.572 119.234 119.800 0.011 0.000 2.083 41 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 41 Q C 2.146 178.159 176.000 0.022 0.000 0.969 41 Q CA 1.162 56.972 55.803 0.012 0.000 0.838 41 Q CB -0.174 28.566 28.738 0.004 0.000 0.900 41 Q HN 0.455 nan 8.270 nan 0.000 0.436 42 G N 0.204 109.018 108.800 0.024 0.000 2.421 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 42 G C 1.518 176.451 174.900 0.054 0.000 1.171 42 G CA 0.923 46.045 45.100 0.036 0.000 0.775 42 G HN 0.225 nan 8.290 nan 0.000 0.543 43 S N 1.019 116.755 115.700 0.060 0.000 2.359 43 S HA -0.119 4.351 4.470 0.000 0.000 0.223 43 S C 2.819 177.461 174.600 0.070 0.000 1.039 43 S CA 1.480 59.719 58.200 0.065 0.000 1.042 43 S CB -0.510 62.720 63.200 0.051 0.000 0.915 43 S HN 0.609 nan 8.310 nan 0.000 0.439 44 A N 1.051 123.900 122.820 0.048 0.000 1.908 44 A HA -0.069 4.251 4.320 0.000 0.000 0.218 44 A C 2.164 179.794 177.584 0.078 0.000 1.181 44 A CA 1.342 53.411 52.037 0.054 0.000 0.627 44 A CB -0.784 18.233 19.000 0.028 0.000 0.818 44 A HN 0.452 nan 8.150 nan 0.000 0.445 45 L N -0.295 120.962 121.223 0.057 0.000 2.012 45 L HA -0.233 4.107 4.340 0.000 0.000 0.210 45 L C 2.379 179.283 176.870 0.057 0.000 1.073 45 L CA 1.433 56.303 54.840 0.049 0.000 0.748 45 L CB -0.498 41.581 42.059 0.034 0.000 0.891 45 L HN 0.378 nan 8.230 nan 0.000 0.431 46 N N -1.343 117.398 118.700 0.069 0.000 2.120 46 N HA -0.222 4.518 4.740 0.000 0.000 0.188 46 N C 1.829 177.381 175.510 0.069 0.000 1.024 46 N CA 1.107 54.194 53.050 0.062 0.000 0.852 46 N CB -0.406 38.123 38.487 0.068 0.000 1.003 46 N HN 0.407 nan 8.380 nan 0.000 0.424 47 H N 0.218 119.295 119.070 0.012 0.000 2.357 47 H HA -0.048 4.508 4.556 0.000 0.000 0.301 47 H C 2.009 177.341 175.328 0.007 0.000 1.082 47 H CA 0.964 57.018 56.048 0.009 0.000 1.342 47 H CB 0.007 29.775 29.762 0.009 0.000 1.389 47 H HN 0.078 nan 8.280 nan 0.000 0.511 48 L N 0.932 122.211 121.223 0.092 0.000 2.017 48 L HA -0.165 4.175 4.340 0.000 0.000 0.208 48 L C 2.839 179.704 176.870 -0.009 0.000 1.073 48 L CA 2.464 57.328 54.840 0.041 0.000 0.745 48 L CB -0.945 41.144 42.059 0.051 0.000 0.894 48 L HN 0.405 nan 8.230 nan 0.000 0.432 49 T N -4.679 109.873 114.554 -0.004 0.000 2.821 49 T HA -0.145 4.205 4.350 0.000 0.000 0.267 49 T C 2.076 176.754 174.700 -0.037 0.000 1.046 49 T CA 1.492 63.584 62.100 -0.013 0.000 1.139 49 T CB -0.747 68.120 68.868 -0.002 0.000 0.871 49 T HN 0.278 nan 8.240 nan 0.000 0.454 50 S N 0.634 116.296 115.700 -0.063 0.000 2.387 50 S HA -0.046 4.425 4.470 0.000 0.000 0.226 50 S C 2.324 176.854 174.600 -0.117 0.000 1.026 50 S CA 0.729 58.877 58.200 -0.088 0.000 0.972 50 S CB -0.433 62.708 63.200 -0.098 0.000 0.814 50 S HN 0.555 nan 8.310 nan 0.000 0.477 51 Q N -0.213 119.485 119.800 -0.169 0.000 2.096 51 Q HA -0.094 4.247 4.340 0.000 0.000 0.204 51 Q C 0.517 176.478 176.000 -0.065 0.000 0.982 51 Q CA 0.844 56.567 55.803 -0.133 0.000 0.850 51 Q CB -0.095 28.562 28.738 -0.134 0.000 0.901 51 Q HN 0.321 nan 8.270 nan 0.000 0.422 70 T N -1.724 112.862 114.554 0.053 0.000 2.832 70 T HA 0.367 4.717 4.350 0.000 0.000 0.296 70 T C -0.409 174.353 174.700 0.102 0.000 0.968 70 T CA -0.243 61.903 62.100 0.076 0.000 1.107 70 T CB 0.562 69.459 68.868 0.050 0.000 0.916 70 T HN 0.406 nan 8.240 nan 0.000 0.517 71 Y N 3.902 124.206 120.300 0.006 0.000 2.610 71 Y HA 0.333 4.883 4.550 0.000 0.000 0.332 71 Y C 0.006 175.909 175.900 0.004 0.000 1.201 71 Y CA -1.258 56.845 58.100 0.006 0.000 1.465 71 Y CB 0.366 38.829 38.460 0.006 0.000 1.283 71 Y HN 0.742 nan 8.280 nan 0.000 0.563 72 L N 7.861 128.734 121.223 -0.584 0.000 2.325 72 L HA 0.282 4.622 4.340 0.000 0.000 0.284 72 L C -0.919 175.530 176.870 -0.701 0.000 1.089 72 L CA 0.022 54.591 54.840 -0.451 0.000 0.836 72 L CB -0.077 41.797 42.059 -0.309 0.000 1.184 72 L HN 0.758 nan 8.230 nan 0.000 0.444 73 N N 5.726 124.240 118.700 -0.309 0.000 2.558 73 N HA 0.242 4.982 4.740 0.000 0.000 0.242 73 N C -0.290 175.193 175.510 -0.045 0.000 0.979 73 N CA -0.283 52.705 53.050 -0.103 0.000 0.931 73 N CB 0.679 39.272 38.487 0.177 0.000 1.122 73 N HN 0.797 nan 8.380 nan 0.000 0.508 74 L N 1.849 123.039 121.223 -0.054 0.000 2.769 74 L HA 0.183 4.523 4.340 0.000 0.000 0.240 74 L C 1.613 178.489 176.870 0.011 0.000 1.163 74 L CA -0.095 54.731 54.840 -0.023 0.000 0.962 74 L CB 0.065 42.099 42.059 -0.043 0.000 1.258 74 L HN 0.363 nan 8.230 nan 0.000 0.513 75 S N 0.205 115.929 115.700 0.041 0.000 2.365 75 S HA -0.183 4.287 4.470 0.000 0.000 0.225 75 S C 2.174 176.796 174.600 0.036 0.000 1.039 75 S CA 1.963 60.194 58.200 0.050 0.000 1.033 75 S CB 0.024 63.269 63.200 0.076 0.000 0.887 75 S HN 0.450 nan 8.310 nan 0.000 0.447 76 S N 1.137 116.856 115.700 0.032 0.000 2.387 76 S HA -0.047 4.423 4.470 0.000 0.000 0.226 76 S C 1.890 176.501 174.600 0.019 0.000 1.026 76 S CA 0.952 59.167 58.200 0.025 0.000 0.972 76 S CB -0.291 62.923 63.200 0.023 0.000 0.814 76 S HN 0.458 nan 8.310 nan 0.000 0.477 77 E N 1.695 121.904 120.200 0.014 0.000 2.077 77 E HA -0.019 4.331 4.350 0.000 0.000 0.193 77 E C 1.967 178.573 176.600 0.011 0.000 0.989 77 E CA 0.699 57.104 56.400 0.008 0.000 0.800 77 E CB -0.425 29.276 29.700 0.000 0.000 0.746 77 E HN 0.391 nan 8.360 nan 0.000 0.452 78 L N 0.357 121.588 121.223 0.014 0.000 2.046 78 L HA -0.196 4.144 4.340 0.000 0.000 0.208 78 L C 2.056 178.943 176.870 0.028 0.000 1.077 78 L CA 1.026 55.877 54.840 0.018 0.000 0.747 78 L CB -0.293 41.778 42.059 0.019 0.000 0.896 78 L HN 0.017 nan 8.230 nan 0.000 0.432 79 K N 0.048 120.464 120.400 0.027 0.000 2.057 79 K HA -0.138 4.182 4.320 0.000 0.000 0.206 79 K C 2.127 178.744 176.600 0.028 0.000 1.050 79 K CA 1.204 57.509 56.287 0.030 0.000 0.935 79 K CB -0.346 32.170 32.500 0.027 0.000 0.715 79 K HN 0.310 nan 8.250 nan 0.000 0.439 80 Q N 0.051 119.864 119.800 0.022 0.000 2.050 80 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 80 Q C 2.078 178.091 176.000 0.021 0.000 0.980 80 Q CA 1.332 57.146 55.803 0.019 0.000 0.840 80 Q CB -0.212 28.534 28.738 0.013 0.000 0.898 80 Q HN 0.226 nan 8.270 nan 0.000 0.424 81 L N 0.499 121.735 121.223 0.022 0.000 2.042 81 L HA -0.223 4.117 4.340 0.000 0.000 0.210 81 L C 2.146 179.044 176.870 0.046 0.000 1.076 81 L CA 1.290 56.146 54.840 0.026 0.000 0.749 81 L CB -0.400 41.672 42.059 0.021 0.000 0.893 81 L HN 0.242 nan 8.230 nan 0.000 0.432 82 E N 0.203 120.437 120.200 0.056 0.000 2.077 82 E HA -0.209 4.141 4.350 0.000 0.000 0.193 82 E C 2.330 178.969 176.600 0.065 0.000 0.989 82 E CA 1.197 57.643 56.400 0.076 0.000 0.800 82 E CB -0.212 29.531 29.700 0.071 0.000 0.746 82 E HN 0.498 nan 8.360 nan 0.000 0.452 83 A N 1.547 124.395 122.820 0.046 0.000 1.902 83 A HA -0.208 4.112 4.320 0.000 0.000 0.217 83 A C 1.931 179.536 177.584 0.035 0.000 1.181 83 A CA 1.281 53.341 52.037 0.038 0.000 0.623 83 A CB -0.209 18.807 19.000 0.027 0.000 0.818 83 A HN -0.021 nan 8.150 nan 0.000 0.443 84 K N -0.476 119.939 120.400 0.025 0.000 2.057 84 K HA -0.085 4.235 4.320 0.000 0.000 0.206 84 K C 2.098 178.695 176.600 -0.004 0.000 1.050 84 K CA 1.700 57.990 56.287 0.006 0.000 0.935 84 K CB -1.072 31.425 32.500 -0.005 0.000 0.715 84 K HN 0.516 nan 8.250 nan 0.000 0.439 85 T N 1.734 116.302 114.554 0.024 0.000 2.635 85 T HA -0.196 4.154 4.350 0.000 0.000 0.267 85 T C 2.009 176.778 174.700 0.117 0.000 1.040 85 T CA 1.897 64.017 62.100 0.034 0.000 1.156 85 T CB -0.335 68.619 68.868 0.144 0.000 0.863 85 T HN 0.365 nan 8.240 nan 0.000 0.430 86 A N 1.833 124.741 122.820 0.147 0.000 1.883 86 A HA -0.145 4.175 4.320 0.000 0.000 0.217 86 A C 2.607 180.267 177.584 0.126 0.000 1.186 86 A CA 2.449 54.585 52.037 0.164 0.000 0.624 86 A CB -0.943 18.115 19.000 0.095 0.000 0.822 86 A HN 0.638 nan 8.150 nan 0.000 0.444 87 S N -0.277 115.461 115.700 0.062 0.000 2.387 87 S HA -0.013 4.457 4.470 0.000 0.000 0.226 87 S C 1.886 176.498 174.600 0.020 0.000 1.026 87 S CA 1.249 59.472 58.200 0.038 0.000 0.972 87 S CB -0.642 62.569 63.200 0.018 0.000 0.814 87 S HN 0.417 nan 8.310 nan 0.000 0.477 88 L N -0.437 120.767 121.223 -0.032 0.000 2.056 88 L HA 0.021 4.362 4.340 0.000 0.000 0.207 88 L C 2.449 179.276 176.870 -0.072 0.000 1.078 88 L CA 1.284 56.062 54.840 -0.102 0.000 0.749 88 L CB -0.575 41.349 42.059 -0.224 0.000 0.901 88 L HN 0.212 nan 8.230 nan 0.000 0.433 89 F N 0.199 120.148 119.950 -0.002 0.000 2.171 89 F HA -0.268 4.259 4.527 0.000 0.000 0.300 89 F C 2.741 178.536 175.800 -0.009 0.000 1.090 89 F CA 1.540 59.535 58.000 -0.008 0.000 1.293 89 F CB -0.617 38.373 39.000 -0.017 0.000 1.013 89 F HN 0.133 nan 8.300 nan 0.000 0.486 90 Q N 0.271 120.173 119.800 0.171 0.000 2.084 90 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 90 Q C 2.024 178.059 176.000 0.058 0.000 0.978 90 Q CA 2.454 58.311 55.803 0.089 0.000 0.844 90 Q CB -0.863 27.911 28.738 0.060 0.000 0.898 90 Q HN 0.312 nan 8.270 nan 0.000 0.426 91 T N 0.014 114.594 114.554 0.044 0.000 2.720 91 T HA -0.198 4.152 4.350 0.000 0.000 0.268 91 T C 1.751 176.467 174.700 0.027 0.000 1.037 91 T CA 2.203 64.316 62.100 0.020 0.000 1.144 91 T CB -0.839 68.031 68.868 0.003 0.000 0.864 91 T HN 0.749 nan 8.240 nan 0.000 0.444 92 T N 0.638 115.224 114.554 0.053 0.000 2.833 92 T HA -0.084 4.266 4.350 0.000 0.000 0.269 92 T C 2.007 176.738 174.700 0.053 0.000 1.054 92 T CA 1.153 63.291 62.100 0.063 0.000 1.135 92 T CB -0.854 68.081 68.868 0.110 0.000 0.869 92 T HN 0.234 nan 8.240 nan 0.000 0.466 93 V N 1.683 121.631 119.914 0.055 0.000 2.307 93 V HA -0.114 4.006 4.120 0.000 0.000 0.245 93 V C 2.781 178.880 176.094 0.008 0.000 1.045 93 V CA 2.001 64.319 62.300 0.030 0.000 1.024 93 V CB -0.783 31.058 31.823 0.029 0.000 0.651 93 V HN 0.539 nan 8.190 nan 0.000 0.449 94 E N -0.013 120.189 120.200 0.004 0.000 2.058 94 E HA -0.270 4.080 4.350 0.000 0.000 0.194 94 E C 2.132 178.710 176.600 -0.037 0.000 0.997 94 E CA 1.576 57.967 56.400 -0.016 0.000 0.801 94 E CB -0.284 29.407 29.700 -0.014 0.000 0.746 94 E HN 0.383 nan 8.360 nan 0.000 0.450 95 L N 1.173 122.374 121.223 -0.037 0.000 2.056 95 L HA -0.207 4.133 4.340 0.000 0.000 0.207 95 L C 2.363 179.197 176.870 -0.060 0.000 1.078 95 L CA 1.783 56.581 54.840 -0.070 0.000 0.749 95 L CB -0.500 41.533 42.059 -0.042 0.000 0.901 95 L HN 0.030 nan 8.230 nan 0.000 0.433 96 Q N -0.319 119.469 119.800 -0.020 0.000 2.096 96 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 96 Q C 2.125 178.111 176.000 -0.024 0.000 0.982 96 Q CA 2.067 57.864 55.803 -0.010 0.000 0.850 96 Q CB -0.929 27.814 28.738 0.008 0.000 0.901 96 Q HN 0.522 nan 8.270 nan 0.000 0.422 97 G N 0.267 109.051 108.800 -0.028 0.000 2.440 97 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 97 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 97 G C 1.354 176.225 174.900 -0.048 0.000 1.154 97 G CA 0.952 46.034 45.100 -0.031 0.000 0.767 97 G HN 0.389 nan 8.290 nan 0.000 0.552 98 L N 0.014 121.190 121.223 -0.077 0.000 2.056 98 L HA 0.046 4.386 4.340 0.000 0.000 0.207 98 L C 2.847 179.646 176.870 -0.118 0.000 1.078 98 L CA 0.505 55.278 54.840 -0.113 0.000 0.749 98 L CB -0.294 41.661 42.059 -0.173 0.000 0.901 98 L HN 0.194 nan 8.230 nan 0.000 0.433 99 I N -0.037 120.465 120.570 -0.112 0.000 2.208 99 I HA -0.331 3.839 4.170 0.000 0.000 0.245 99 I C 2.040 178.145 176.117 -0.020 0.000 1.097 99 I CA 1.280 62.547 61.300 -0.055 0.000 1.363 99 I CB -0.441 37.555 38.000 -0.008 0.000 1.051 99 I HN 0.298 nan 8.210 nan 0.000 0.413 100 D N 0.495 120.882 120.400 -0.021 0.000 2.178 100 D HA -0.192 4.448 4.640 0.000 0.000 0.201 100 D C 2.238 178.530 176.300 -0.012 0.000 0.980 100 D CA 1.120 55.114 54.000 -0.010 0.000 0.842 100 D CB -0.270 40.524 40.800 -0.010 0.000 0.948 100 D HN 0.481 nan 8.370 nan 0.000 0.472 101 Q N -0.096 119.689 119.800 -0.025 0.000 2.119 101 Q HA -0.047 4.293 4.340 0.000 0.000 0.201 101 Q C 2.457 178.450 176.000 -0.013 0.000 0.972 101 Q CA 0.614 56.404 55.803 -0.021 0.000 0.847 101 Q CB 0.120 28.838 28.738 -0.032 0.000 0.903 101 Q HN 0.364 nan 8.270 nan 0.000 0.433 102 I N 0.895 121.457 120.570 -0.013 0.000 2.163 102 I HA -0.289 3.881 4.170 0.000 0.000 0.240 102 I C 1.843 177.972 176.117 0.019 0.000 1.081 102 I CA 1.164 62.470 61.300 0.010 0.000 1.353 102 I CB -0.419 37.601 38.000 0.033 0.000 1.054 102 I HN 0.239 nan 8.210 nan 0.000 0.407 103 N N 0.275 118.987 118.700 0.020 0.000 2.182 103 N HA -0.233 4.507 4.740 0.000 0.000 0.192 103 N C 1.756 177.274 175.510 0.013 0.000 1.007 103 N CA 1.761 54.823 53.050 0.020 0.000 0.873 103 N CB -0.037 38.461 38.487 0.018 0.000 0.998 103 N HN 0.410 nan 8.380 nan 0.000 0.436 104 S N -0.997 114.707 115.700 0.008 0.000 2.503 104 S HA 0.059 4.529 4.470 0.000 0.000 0.217 104 S C 0.895 175.499 174.600 0.006 0.000 0.999 104 S CA -0.227 57.977 58.200 0.005 0.000 0.914 104 S CB 0.028 63.228 63.200 0.001 0.000 0.782 104 S HN 0.057 nan 8.310 nan 0.000 0.520 105 T N 0.000 114.558 114.554 0.007 0.000 3.816 105 T HA 0.000 4.350 4.350 0.000 0.000 0.228 105 T CA 0.000 62.104 62.100 0.007 0.000 1.349 105 T CB 0.000 68.873 68.868 0.008 0.000 0.612 105 T HN 0.000 nan 8.240 nan 0.000 0.658