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 2pej_1_F DATA FIRST_RESID 4 DATA SEQUENCE KKVAKETAIT LQSALTLQAV RLISQQLSET NPGQAIWLGE FSKRHPIQES DATA SEQUENCE DLYLEAMMLE NKELVLRILT VRENLAEGVL EFLPEMVLSQ IKQSNGNHRR DATA SEQUENCE SLLERLTQV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 K N 1.153 121.555 120.400 0.004 0.000 2.148 5 K HA 0.285 4.605 4.320 -0.000 0.000 0.204 5 K C 2.307 178.909 176.600 0.004 0.000 1.050 5 K CA 1.520 57.809 56.287 0.004 0.000 0.942 5 K CB -1.010 31.493 32.500 0.004 0.000 0.724 5 K HN 0.522 nan 8.250 nan 0.000 0.446 6 V N 1.137 121.053 119.914 0.004 0.000 2.439 6 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 6 V C 2.891 178.988 176.094 0.005 0.000 1.074 6 V CA 1.963 64.265 62.300 0.004 0.000 1.076 6 V CB -1.039 30.786 31.823 0.003 0.000 0.664 6 V HN 0.697 nan 8.190 nan 0.000 0.461 7 A N 0.319 123.143 122.820 0.006 0.000 1.851 7 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 7 A C 2.493 180.081 177.584 0.007 0.000 1.195 7 A CA 3.253 55.295 52.037 0.007 0.000 0.622 7 A CB -0.961 18.044 19.000 0.008 0.000 0.831 7 A HN 0.530 nan 8.150 nan 0.000 0.444 8 K N 0.061 120.465 120.400 0.007 0.000 1.988 8 K HA -0.262 4.057 4.320 -0.000 0.000 0.221 8 K C 1.752 178.356 176.600 0.007 0.000 1.053 8 K CA 2.182 58.473 56.287 0.007 0.000 0.959 8 K CB -1.470 31.034 32.500 0.007 0.000 0.728 8 K HN 0.757 nan 8.250 nan 0.000 0.447 9 E N 0.012 120.215 120.200 0.006 0.000 2.233 9 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 9 E C 2.283 178.886 176.600 0.005 0.000 1.004 9 E CA 1.593 57.996 56.400 0.005 0.000 0.819 9 E CB -0.371 29.331 29.700 0.004 0.000 0.738 9 E HN 0.667 nan 8.360 nan 0.000 0.478 10 T N 0.745 115.302 114.554 0.006 0.000 2.770 10 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 10 T C 2.083 176.787 174.700 0.006 0.000 1.039 10 T CA 1.061 63.164 62.100 0.006 0.000 1.142 10 T CB -0.229 68.643 68.868 0.007 0.000 0.868 10 T HN 0.287 nan 8.240 nan 0.000 0.435 11 A N 1.988 124.812 122.820 0.008 0.000 1.948 11 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 11 A C 2.191 179.779 177.584 0.008 0.000 1.177 11 A CA 1.275 53.317 52.037 0.009 0.000 0.636 11 A CB -0.763 18.243 19.000 0.010 0.000 0.815 11 A HN 0.417 nan 8.150 nan 0.000 0.449 12 I N 0.478 121.053 120.570 0.008 0.000 2.163 12 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 12 I C 2.495 178.616 176.117 0.006 0.000 1.085 12 I CA 2.206 63.511 61.300 0.009 0.000 1.347 12 I CB -2.258 35.747 38.000 0.009 0.000 1.044 12 I HN 0.339 nan 8.210 nan 0.000 0.408 13 T N 1.298 115.854 114.554 0.003 0.000 2.821 13 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 13 T C 2.198 176.897 174.700 -0.002 0.000 1.046 13 T CA 0.852 62.951 62.100 -0.001 0.000 1.139 13 T CB -0.436 68.431 68.868 -0.001 0.000 0.871 13 T HN 0.210 nan 8.240 nan 0.000 0.454 14 L N 0.917 122.141 121.223 0.001 0.000 2.017 14 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 14 L C 3.620 180.490 176.870 0.001 0.000 1.073 14 L CA 1.900 56.740 54.840 0.001 0.000 0.745 14 L CB -1.032 41.029 42.059 0.004 0.000 0.894 14 L HN 0.398 nan 8.230 nan 0.000 0.432 15 Q N -0.721 119.081 119.800 0.005 0.000 2.077 15 Q HA -0.272 4.067 4.340 -0.000 0.000 0.206 15 Q C 2.235 178.238 176.000 0.007 0.000 0.989 15 Q CA 2.457 58.265 55.803 0.009 0.000 0.853 15 Q CB -1.321 27.426 28.738 0.014 0.000 0.907 15 Q HN 0.552 nan 8.270 nan 0.000 0.418 16 S N 0.147 115.847 115.700 0.000 0.000 2.383 16 S HA 0.034 4.504 4.470 -0.000 0.000 0.229 16 S C 2.362 176.945 174.600 -0.028 0.000 1.030 16 S CA 1.161 59.352 58.200 -0.015 0.000 1.002 16 S CB -0.455 62.732 63.200 -0.021 0.000 0.829 16 S HN 0.923 nan 8.310 nan 0.000 0.467 17 A N 1.446 124.254 122.820 -0.019 0.000 1.832 17 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 17 A C 2.089 179.663 177.584 -0.017 0.000 1.204 17 A CA 1.067 53.092 52.037 -0.021 0.000 0.606 17 A CB -0.953 18.039 19.000 -0.014 0.000 0.849 17 A HN 0.401 nan 8.150 nan 0.000 0.445 18 L N -0.216 121.001 121.223 -0.009 0.000 2.089 18 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 18 L C 2.776 179.646 176.870 0.000 0.000 1.079 18 L CA 2.000 56.836 54.840 -0.007 0.000 0.758 18 L CB -0.732 41.324 42.059 -0.004 0.000 0.891 18 L HN 0.407 nan 8.230 nan 0.000 0.433 19 T N -0.435 114.122 114.554 0.006 0.000 2.777 19 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 19 T C 1.899 176.606 174.700 0.012 0.000 1.040 19 T CA 0.933 63.048 62.100 0.024 0.000 1.141 19 T CB -0.175 68.720 68.868 0.045 0.000 0.868 19 T HN 0.223 nan 8.240 nan 0.000 0.444 20 L N 0.975 122.182 121.223 -0.027 0.000 1.970 20 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 20 L C 2.886 179.749 176.870 -0.012 0.000 1.071 20 L CA 1.665 56.478 54.840 -0.045 0.000 0.751 20 L CB -0.454 41.568 42.059 -0.062 0.000 0.889 20 L HN 0.256 nan 8.230 nan 0.000 0.432 21 Q N -0.343 119.451 119.800 -0.010 0.000 2.062 21 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 21 Q C 2.193 178.197 176.000 0.005 0.000 0.996 21 Q CA 2.106 57.906 55.803 -0.005 0.000 0.859 21 Q CB -0.631 28.101 28.738 -0.011 0.000 0.920 21 Q HN 0.664 nan 8.270 nan 0.000 0.415 22 A N 0.402 123.228 122.820 0.011 0.000 1.869 22 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 22 A C 2.441 180.047 177.584 0.037 0.000 1.203 22 A CA 2.402 54.452 52.037 0.021 0.000 0.638 22 A CB -1.058 17.959 19.000 0.028 0.000 0.831 22 A HN 0.250 nan 8.150 nan 0.000 0.450 23 V N -0.112 119.835 119.914 0.056 0.000 2.332 23 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 23 V C 3.265 179.395 176.094 0.059 0.000 1.055 23 V CA 2.837 65.186 62.300 0.082 0.000 1.038 23 V CB -1.825 30.079 31.823 0.134 0.000 0.651 23 V HN 0.794 nan 8.190 nan 0.000 0.450 24 R N 0.142 120.664 120.500 0.037 0.000 2.070 24 R HA -0.035 4.304 4.340 -0.000 0.000 0.233 24 R C 2.391 178.705 176.300 0.024 0.000 1.137 24 R CA 2.346 58.462 56.100 0.027 0.000 0.945 24 R CB -1.725 28.583 30.300 0.013 0.000 0.845 24 R HN 0.608 nan 8.270 nan 0.000 0.430 25 L N 0.268 121.501 121.223 0.017 0.000 2.042 25 L HA 0.258 4.598 4.340 -0.000 0.000 0.210 25 L C 2.744 179.624 176.870 0.017 0.000 1.076 25 L CA 2.436 57.283 54.840 0.012 0.000 0.749 25 L CB -1.074 40.987 42.059 0.004 0.000 0.893 25 L HN 0.612 nan 8.230 nan 0.000 0.432 26 I N -1.311 119.273 120.570 0.024 0.000 3.111 26 I HA -0.135 4.035 4.170 -0.000 0.000 0.272 26 I C 2.559 178.698 176.117 0.036 0.000 1.268 26 I CA 1.114 62.430 61.300 0.027 0.000 1.467 26 I CB 0.220 38.237 38.000 0.029 0.000 1.087 26 I HN 0.521 nan 8.210 nan 0.000 0.467 27 S N 0.446 116.171 115.700 0.042 0.000 2.362 27 S HA -0.190 4.280 4.470 -0.000 0.000 0.221 27 S C 2.273 176.897 174.600 0.039 0.000 1.032 27 S CA 1.700 59.930 58.200 0.051 0.000 0.973 27 S CB -0.166 63.068 63.200 0.055 0.000 0.849 27 S HN 0.646 nan 8.310 nan 0.000 0.465 28 Q N 0.856 120.674 119.800 0.029 0.000 2.030 28 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 28 Q C 1.969 177.980 176.000 0.019 0.000 0.986 28 Q CA 2.126 57.943 55.803 0.022 0.000 0.843 28 Q CB -1.409 27.339 28.738 0.016 0.000 0.904 28 Q HN 0.845 nan 8.270 nan 0.000 0.420 29 Q N -0.506 119.304 119.800 0.016 0.000 2.268 29 Q HA -0.114 4.226 4.340 -0.000 0.000 0.210 29 Q C 2.115 178.123 176.000 0.014 0.000 0.988 29 Q CA 1.532 57.342 55.803 0.012 0.000 0.883 29 Q CB -0.195 28.549 28.738 0.009 0.000 0.911 29 Q HN 0.673 nan 8.270 nan 0.000 0.430 30 L N -1.236 119.999 121.223 0.020 0.000 2.408 30 L HA 0.021 4.361 4.340 -0.000 0.000 0.215 30 L C 2.708 179.593 176.870 0.025 0.000 1.081 30 L CA 0.485 55.338 54.840 0.022 0.000 0.840 30 L CB -0.514 41.563 42.059 0.030 0.000 1.002 30 L HN 0.214 nan 8.230 nan 0.000 0.468 31 S N 1.197 116.913 115.700 0.028 0.000 2.393 31 S HA -0.365 4.105 4.470 -0.000 0.000 0.234 31 S C 2.018 176.631 174.600 0.021 0.000 1.064 31 S CA 2.832 61.048 58.200 0.028 0.000 1.088 31 S CB -0.618 62.597 63.200 0.025 0.000 0.939 31 S HN 0.495 nan 8.310 nan 0.000 0.448 32 E N -0.142 120.068 120.200 0.016 0.000 2.014 32 E HA 0.149 4.499 4.350 -0.000 0.000 0.190 32 E C 2.505 179.112 176.600 0.011 0.000 0.980 32 E CA 2.205 58.612 56.400 0.012 0.000 0.807 32 E CB -1.988 27.718 29.700 0.009 0.000 0.770 32 E HN 0.815 nan 8.360 nan 0.000 0.451 33 T N 1.044 115.603 114.554 0.009 0.000 2.555 33 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 33 T C 1.271 175.974 174.700 0.005 0.000 1.083 33 T CA 1.371 63.474 62.100 0.005 0.000 1.179 33 T CB -0.300 68.569 68.868 0.002 0.000 0.863 33 T HN 0.307 nan 8.240 nan 0.000 0.412 34 N N 1.571 120.276 118.700 0.008 0.000 2.706 34 N HA 0.236 4.976 4.740 -0.000 0.000 0.240 34 N C -2.158 173.367 175.510 0.024 0.000 1.039 34 N CA -1.412 51.643 53.050 0.009 0.000 0.888 34 N CB 2.339 40.826 38.487 -0.001 0.000 1.128 34 N HN 0.271 nan 8.380 nan 0.000 0.512 35 P HA -0.130 nan 4.420 nan 0.000 0.216 35 P C 1.403 178.735 177.300 0.053 0.000 1.150 35 P CA 1.205 64.326 63.100 0.036 0.000 0.837 35 P CB 0.373 32.090 31.700 0.028 0.000 0.786 36 G N -0.103 108.725 108.800 0.048 0.000 2.408 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G C 1.704 176.667 174.900 0.106 0.000 1.150 36 G CA 0.365 45.506 45.100 0.068 0.000 0.776 36 G HN 0.316 nan 8.290 nan 0.000 0.542 37 Q N -0.358 119.482 119.800 0.067 0.000 2.378 37 Q HA 0.223 4.563 4.340 -0.000 0.000 0.205 37 Q C 2.600 178.696 176.000 0.160 0.000 0.954 37 Q CA 0.823 56.672 55.803 0.078 0.000 0.901 37 Q CB -0.033 28.703 28.738 -0.004 0.000 0.981 37 Q HN 0.471 nan 8.270 nan 0.000 0.483 38 A N 0.065 122.959 122.820 0.124 0.000 1.956 38 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 38 A C 2.211 179.874 177.584 0.132 0.000 1.188 38 A CA 0.902 53.009 52.037 0.118 0.000 0.675 38 A CB -0.805 18.239 19.000 0.074 0.000 0.845 38 A HN 0.388 nan 8.150 nan 0.000 0.455 39 I N -2.311 118.338 120.570 0.131 0.000 2.454 39 I HA -0.122 4.048 4.170 -0.000 0.000 0.254 39 I C 2.319 178.533 176.117 0.161 0.000 1.156 39 I CA 1.970 63.342 61.300 0.120 0.000 1.433 39 I CB -1.675 36.386 38.000 0.102 0.000 1.082 39 I HN 0.751 nan 8.210 nan 0.000 0.432 40 W N 0.894 122.219 121.300 0.042 0.000 2.378 40 W HA -0.015 4.645 4.660 -0.000 0.000 0.313 40 W C 2.508 179.082 176.519 0.091 0.000 1.197 40 W CA 3.033 60.413 57.345 0.059 0.000 1.304 40 W CB -0.115 29.361 29.460 0.027 0.000 1.148 40 W HN 0.426 nan 8.180 nan 0.000 0.494 41 L N 0.925 122.329 121.223 0.301 0.000 2.261 41 L HA 0.041 4.381 4.340 -0.000 0.000 0.216 41 L C 2.084 178.981 176.870 0.045 0.000 1.114 41 L CA 2.587 57.507 54.840 0.134 0.000 0.777 41 L CB -2.171 40.007 42.059 0.198 0.000 0.910 41 L HN 0.328 nan 8.230 nan 0.000 0.440 42 G N -0.955 107.865 108.800 0.033 0.000 2.496 42 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.214 42 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.214 42 G C 1.630 176.507 174.900 -0.038 0.000 1.234 42 G CA 2.051 47.161 45.100 0.017 0.000 0.807 42 G HN 0.772 nan 8.290 nan 0.000 0.543 43 E N 0.268 120.413 120.200 -0.092 0.000 2.169 43 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 43 E C 2.101 178.585 176.600 -0.193 0.000 1.016 43 E CA 1.727 58.044 56.400 -0.139 0.000 0.817 43 E CB -0.790 28.821 29.700 -0.148 0.000 0.736 43 E HN 0.511 nan 8.360 nan 0.000 0.462 44 F N 1.231 120.871 119.950 -0.517 0.000 2.113 44 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 44 F C 2.728 178.467 175.800 -0.102 0.000 1.103 44 F CA 1.902 59.618 58.000 -0.474 0.000 1.248 44 F CB -0.087 38.318 39.000 -0.990 0.000 0.999 44 F HN 0.177 nan 8.300 nan 0.000 0.475 45 S N 0.385 116.184 115.700 0.165 0.000 2.419 45 S HA -0.204 4.265 4.470 -0.000 0.000 0.235 45 S C 2.199 176.816 174.600 0.028 0.000 1.019 45 S CA 1.399 59.721 58.200 0.203 0.000 0.982 45 S CB -0.676 62.628 63.200 0.173 0.000 0.789 45 S HN 0.558 nan 8.310 nan 0.000 0.490 46 K N 1.880 122.254 120.400 -0.042 0.000 2.025 46 K HA 0.065 4.385 4.320 -0.000 0.000 0.207 46 K C 1.955 178.473 176.600 -0.137 0.000 1.049 46 K CA 1.210 57.451 56.287 -0.076 0.000 0.933 46 K CB -0.684 31.771 32.500 -0.074 0.000 0.714 46 K HN 0.348 nan 8.250 nan 0.000 0.438 47 R N -0.458 119.913 120.500 -0.216 0.000 2.235 47 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 47 R C -0.096 175.827 176.300 -0.629 0.000 1.059 47 R CA 0.585 56.459 56.100 -0.377 0.000 0.997 47 R CB 0.026 30.094 30.300 -0.387 0.000 0.884 47 R HN 0.627 nan 8.270 nan 0.000 0.462 48 H N -0.118 118.750 119.070 -0.337 0.000 2.782 48 H HA 0.224 4.779 4.556 -0.000 0.000 0.347 48 H C -2.519 172.816 175.328 0.010 0.000 1.038 48 H CA -2.243 53.695 56.048 -0.183 0.000 1.255 48 H CB 2.369 31.939 29.762 -0.321 0.000 1.623 48 H HN -0.070 nan 8.280 nan 0.000 0.525 49 P HA 0.133 nan 4.420 nan 0.000 0.286 49 P C 1.286 178.544 177.300 -0.070 0.000 1.321 49 P CA -0.250 62.848 63.100 -0.003 0.000 0.790 49 P CB 0.104 31.793 31.700 -0.019 0.000 0.897 50 I N 1.865 122.229 120.570 -0.343 0.000 3.102 50 I HA -0.203 3.967 4.170 -0.000 0.000 0.278 50 I C 2.333 178.290 176.117 -0.266 0.000 1.316 50 I CA 2.318 63.209 61.300 -0.681 0.000 1.425 50 I CB -2.225 35.276 38.000 -0.832 0.000 1.073 50 I HN 0.462 nan 8.210 nan 0.000 0.503 51 Q N 0.763 120.486 119.800 -0.129 0.000 1.993 51 Q HA -0.015 4.324 4.340 -0.000 0.000 0.202 51 Q C 1.762 177.750 176.000 -0.020 0.000 0.984 51 Q CA 1.593 57.359 55.803 -0.062 0.000 0.837 51 Q CB -1.365 27.349 28.738 -0.040 0.000 0.902 51 Q HN 1.591 nan 8.270 nan 0.000 0.423 52 E N 1.473 121.682 120.200 0.015 0.000 1.795 52 E HA 0.348 4.698 4.350 -0.000 0.000 0.261 52 E C 1.342 177.998 176.600 0.092 0.000 1.238 52 E CA 0.307 56.737 56.400 0.051 0.000 1.001 52 E CB -0.755 28.984 29.700 0.065 0.000 1.065 52 E HN 0.841 nan 8.360 nan 0.000 0.418 53 S N 1.297 117.038 115.700 0.069 0.000 2.356 53 S HA -0.216 4.253 4.470 -0.000 0.000 0.223 53 S C 1.376 176.077 174.600 0.168 0.000 1.032 53 S CA 1.533 59.793 58.200 0.100 0.000 1.005 53 S CB 0.044 63.278 63.200 0.056 0.000 0.867 53 S HN 0.651 nan 8.310 nan 0.000 0.449 54 D N 1.940 122.409 120.400 0.115 0.000 2.077 54 D HA -0.014 4.626 4.640 -0.000 0.000 0.196 54 D C 2.638 179.008 176.300 0.116 0.000 0.986 54 D CA 1.605 55.666 54.000 0.101 0.000 0.829 54 D CB -0.950 39.889 40.800 0.065 0.000 0.983 54 D HN 0.471 nan 8.370 nan 0.000 0.453 55 L N 0.676 121.968 121.223 0.115 0.000 2.197 55 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 55 L C 2.531 179.505 176.870 0.173 0.000 1.095 55 L CA 1.994 56.907 54.840 0.121 0.000 0.764 55 L CB -1.992 40.133 42.059 0.111 0.000 0.897 55 L HN 0.135 nan 8.230 nan 0.000 0.436 56 Y N -0.275 120.076 120.300 0.084 0.000 2.070 56 Y HA -0.192 4.358 4.550 -0.000 0.000 0.279 56 Y C 2.336 178.310 175.900 0.124 0.000 1.134 56 Y CA 2.206 60.379 58.100 0.121 0.000 1.113 56 Y CB -0.376 38.154 38.460 0.117 0.000 0.981 56 Y HN 0.313 nan 8.280 nan 0.000 0.487 57 L N -0.036 121.231 121.223 0.075 0.000 2.042 57 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 57 L C 2.404 179.231 176.870 -0.071 0.000 1.076 57 L CA 1.721 56.526 54.840 -0.057 0.000 0.749 57 L CB -0.709 41.373 42.059 0.038 0.000 0.893 57 L HN 0.290 nan 8.230 nan 0.000 0.432 58 E N 0.270 120.466 120.200 -0.006 0.000 2.026 58 E HA -0.327 4.023 4.350 -0.000 0.000 0.206 58 E C 2.278 178.869 176.600 -0.015 0.000 1.028 58 E CA 1.564 57.963 56.400 -0.001 0.000 0.845 58 E CB -0.309 29.409 29.700 0.030 0.000 0.772 58 E HN 0.487 nan 8.360 nan 0.000 0.462 59 A N 0.744 123.561 122.820 -0.004 0.000 2.009 59 A HA -0.304 4.016 4.320 -0.000 0.000 0.222 59 A C 2.111 179.702 177.584 0.012 0.000 1.175 59 A CA 2.201 54.230 52.037 -0.014 0.000 0.651 59 A CB -0.598 18.316 19.000 -0.143 0.000 0.815 59 A HN 0.370 nan 8.150 nan 0.000 0.459 60 M N -1.717 117.837 119.600 -0.076 0.000 2.193 60 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 60 M C 2.230 178.448 176.300 -0.137 0.000 1.071 60 M CA 1.792 56.938 55.300 -0.257 0.000 1.140 60 M CB -0.170 32.050 32.600 -0.633 0.000 1.369 60 M HN 0.536 nan 8.290 nan 0.000 0.423 61 M N 0.427 119.961 119.600 -0.109 0.000 2.164 61 M HA -0.320 4.160 4.480 -0.000 0.000 0.251 61 M C 1.482 177.753 176.300 -0.048 0.000 1.087 61 M CA 1.817 57.075 55.300 -0.071 0.000 1.071 61 M CB -0.191 32.383 32.600 -0.043 0.000 1.347 61 M HN 0.344 nan 8.290 nan 0.000 0.399 62 L N 0.050 121.264 121.223 -0.016 0.000 2.007 62 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 62 L C 2.268 179.142 176.870 0.007 0.000 1.073 62 L CA 1.955 56.801 54.840 0.010 0.000 0.744 62 L CB -0.762 41.326 42.059 0.049 0.000 0.898 62 L HN 0.290 nan 8.230 nan 0.000 0.435 63 E N -1.169 119.062 120.200 0.050 0.000 2.158 63 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 63 E C 0.337 176.845 176.600 -0.155 0.000 0.982 63 E CA 0.487 56.927 56.400 0.066 0.000 0.823 63 E CB 0.143 30.064 29.700 0.369 0.000 0.766 63 E HN 0.197 nan 8.360 nan 0.000 0.468 64 N N 0.024 118.588 118.700 -0.228 0.000 2.629 64 N HA 0.065 4.805 4.740 -0.000 0.000 0.277 64 N C -0.294 175.067 175.510 -0.247 0.000 1.188 64 N CA -0.057 52.768 53.050 -0.375 0.000 0.835 64 N CB 1.077 39.082 38.487 -0.804 0.000 1.420 64 N HN -0.141 nan 8.380 nan 0.000 0.542 65 K N 1.403 121.694 120.400 -0.182 0.000 2.186 65 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 65 K C 1.260 177.793 176.600 -0.112 0.000 1.052 65 K CA 1.033 57.245 56.287 -0.125 0.000 0.965 65 K CB 0.494 32.937 32.500 -0.094 0.000 0.746 65 K HN 0.641 nan 8.250 nan 0.000 0.457 66 E N 0.993 121.119 120.200 -0.123 0.000 2.072 66 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 66 E C 1.838 178.384 176.600 -0.090 0.000 0.982 66 E CA 0.632 56.974 56.400 -0.096 0.000 0.803 66 E CB -0.295 29.349 29.700 -0.094 0.000 0.755 66 E HN -0.042 nan 8.360 nan 0.000 0.453 67 L N 1.581 122.734 121.223 -0.117 0.000 1.990 67 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 67 L C 2.564 179.391 176.870 -0.071 0.000 1.072 67 L CA 1.315 56.102 54.840 -0.088 0.000 0.755 67 L CB -0.881 41.117 42.059 -0.102 0.000 0.889 67 L HN 0.107 nan 8.230 nan 0.000 0.432 68 V N -0.556 119.299 119.914 -0.099 0.000 2.278 68 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 68 V C 2.508 178.575 176.094 -0.045 0.000 1.062 68 V CA 2.054 64.305 62.300 -0.080 0.000 1.038 68 V CB -0.585 31.183 31.823 -0.093 0.000 0.646 68 V HN 0.381 nan 8.190 nan 0.000 0.447 69 L N -0.802 120.393 121.223 -0.047 0.000 2.093 69 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 69 L C 2.687 179.544 176.870 -0.023 0.000 1.085 69 L CA 1.598 56.419 54.840 -0.032 0.000 0.755 69 L CB -0.527 41.510 42.059 -0.036 0.000 0.904 69 L HN 0.238 nan 8.230 nan 0.000 0.435 70 R N 0.904 121.388 120.500 -0.027 0.000 2.080 70 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 70 R C 2.227 178.524 176.300 -0.005 0.000 1.137 70 R CA 1.720 57.810 56.100 -0.017 0.000 0.943 70 R CB -0.460 29.828 30.300 -0.020 0.000 0.846 70 R HN 0.189 nan 8.270 nan 0.000 0.431 71 I N 0.575 121.146 120.570 0.002 0.000 2.194 71 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 71 I C 1.964 178.091 176.117 0.017 0.000 1.093 71 I CA 1.445 62.757 61.300 0.020 0.000 1.355 71 I CB -0.284 37.739 38.000 0.038 0.000 1.046 71 I HN 0.240 nan 8.210 nan 0.000 0.413 72 L N -0.446 120.782 121.223 0.009 0.000 2.275 72 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 72 L C 2.388 179.260 176.870 0.004 0.000 1.119 72 L CA 1.053 55.898 54.840 0.009 0.000 0.790 72 L CB -0.801 41.259 42.059 0.003 0.000 0.919 72 L HN 0.235 nan 8.230 nan 0.000 0.443 73 T N -0.969 113.585 114.554 -0.000 0.000 2.866 73 T HA -0.061 4.289 4.350 -0.000 0.000 0.250 73 T C 2.046 176.745 174.700 -0.002 0.000 1.033 73 T CA 0.808 62.907 62.100 -0.003 0.000 1.145 73 T CB -0.083 68.781 68.868 -0.006 0.000 0.866 73 T HN -0.030 nan 8.240 nan 0.000 0.434 74 V N 3.101 123.015 119.914 -0.001 0.000 2.317 74 V HA -0.277 3.842 4.120 -0.000 0.000 0.251 74 V C 2.673 178.766 176.094 -0.001 0.000 1.065 74 V CA 2.320 64.620 62.300 -0.001 0.000 1.049 74 V CB -0.741 31.085 31.823 0.005 0.000 0.651 74 V HN 0.543 nan 8.190 nan 0.000 0.450 75 R N 0.256 120.760 120.500 0.005 0.000 2.189 75 R HA -0.105 4.235 4.340 -0.000 0.000 0.218 75 R C 2.021 178.320 176.300 -0.001 0.000 1.074 75 R CA 1.764 57.867 56.100 0.005 0.000 0.991 75 R CB -0.354 29.956 30.300 0.017 0.000 0.883 75 R HN 0.592 nan 8.270 nan 0.000 0.457 76 E N 0.585 120.784 120.200 -0.002 0.000 2.170 76 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 76 E C 0.986 177.579 176.600 -0.012 0.000 0.981 76 E CA 0.502 56.899 56.400 -0.004 0.000 0.830 76 E CB 0.176 29.875 29.700 -0.001 0.000 0.775 76 E HN 0.379 nan 8.360 nan 0.000 0.470 77 N N 0.900 119.591 118.700 -0.014 0.000 2.025 77 N HA -0.183 4.557 4.740 -0.000 0.000 0.194 77 N C 1.774 177.261 175.510 -0.038 0.000 1.044 77 N CA 0.831 53.868 53.050 -0.023 0.000 0.851 77 N CB -0.591 37.883 38.487 -0.021 0.000 1.036 77 N HN 0.076 nan 8.380 nan 0.000 0.422 78 L N 1.309 122.510 121.223 -0.038 0.000 1.976 78 L HA -0.214 4.126 4.340 -0.000 0.000 0.223 78 L C 2.324 179.159 176.870 -0.059 0.000 1.081 78 L CA 1.996 56.804 54.840 -0.053 0.000 0.784 78 L CB -1.503 40.533 42.059 -0.038 0.000 0.896 78 L HN 0.216 nan 8.230 nan 0.000 0.438 79 A N -1.136 121.662 122.820 -0.036 0.000 2.084 79 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 79 A C 2.319 179.886 177.584 -0.029 0.000 1.161 79 A CA 2.263 54.283 52.037 -0.028 0.000 0.653 79 A CB -0.909 18.084 19.000 -0.011 0.000 0.802 79 A HN 0.546 nan 8.150 nan 0.000 0.457 80 E N -0.907 119.273 120.200 -0.033 0.000 2.051 80 E HA 0.135 4.484 4.350 -0.000 0.000 0.189 80 E C 2.241 178.810 176.600 -0.052 0.000 0.979 80 E CA 1.417 57.801 56.400 -0.026 0.000 0.803 80 E CB -1.384 28.305 29.700 -0.018 0.000 0.761 80 E HN 0.655 nan 8.360 nan 0.000 0.451 81 G N 0.304 109.041 108.800 -0.106 0.000 2.547 81 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.214 81 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.214 81 G C 1.906 176.586 174.900 -0.367 0.000 1.254 81 G CA 1.525 46.490 45.100 -0.225 0.000 0.817 81 G HN 0.421 nan 8.290 nan 0.000 0.551 82 V N 0.779 120.516 119.914 -0.295 0.000 2.277 82 V HA -0.220 3.900 4.120 -0.000 0.000 0.255 82 V C 2.763 178.786 176.094 -0.118 0.000 1.074 82 V CA 1.976 64.128 62.300 -0.246 0.000 1.058 82 V CB -0.491 31.259 31.823 -0.121 0.000 0.656 82 V HN 0.269 nan 8.190 nan 0.000 0.449 83 L N -0.748 120.449 121.223 -0.044 0.000 2.610 83 L HA -0.005 4.335 4.340 -0.000 0.000 0.232 83 L C 2.047 178.980 176.870 0.105 0.000 1.149 83 L CA 1.429 56.288 54.840 0.032 0.000 0.872 83 L CB -0.504 41.565 42.059 0.017 0.000 0.992 83 L HN 0.382 nan 8.230 nan 0.000 0.447 84 E N -2.080 118.243 120.200 0.205 0.000 2.340 84 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 84 E C 1.257 178.096 176.600 0.398 0.000 0.996 84 E CA 0.298 56.881 56.400 0.304 0.000 0.869 84 E CB 0.164 30.080 29.700 0.360 0.000 0.835 84 E HN 0.380 nan 8.360 nan 0.000 0.493 85 F N -0.212 119.740 119.950 0.004 0.000 2.754 85 F HA 0.087 4.614 4.527 -0.000 0.000 0.297 85 F C 1.653 177.455 175.800 0.004 0.000 1.122 85 F CA 0.110 58.112 58.000 0.004 0.000 1.400 85 F CB -0.012 38.990 39.000 0.004 0.000 1.117 85 F HN 0.006 nan 8.300 nan 0.000 0.587 86 L N 0.394 121.737 121.223 0.200 0.000 2.270 86 L HA 0.072 4.412 4.340 -0.000 0.000 0.210 86 L C -0.535 176.378 176.870 0.072 0.000 1.104 86 L CA 1.149 56.055 54.840 0.110 0.000 0.804 86 L CB -1.555 40.548 42.059 0.074 0.000 0.937 86 L HN -0.091 nan 8.230 nan 0.000 0.450 87 P HA -0.073 nan 4.420 nan 0.000 0.219 87 P C 1.431 178.748 177.300 0.028 0.000 1.150 87 P CA 1.727 64.850 63.100 0.039 0.000 0.814 87 P CB 0.082 31.802 31.700 0.033 0.000 0.787 88 E N 0.275 120.491 120.200 0.026 0.000 2.008 88 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 88 E C 1.957 178.571 176.600 0.024 0.000 0.986 88 E CA 1.420 57.825 56.400 0.009 0.000 0.807 88 E CB -1.572 28.114 29.700 -0.023 0.000 0.766 88 E HN 0.078 nan 8.360 nan 0.000 0.450 89 M N 0.195 119.823 119.600 0.047 0.000 2.192 89 M HA -0.190 4.290 4.480 -0.000 0.000 0.256 89 M C 2.435 178.760 176.300 0.041 0.000 1.076 89 M CA 1.582 56.915 55.300 0.055 0.000 1.075 89 M CB -0.370 32.284 32.600 0.091 0.000 1.368 89 M HN 0.326 nan 8.290 nan 0.000 0.406 90 V N -0.548 119.390 119.914 0.039 0.000 2.374 90 V HA -0.194 3.926 4.120 -0.000 0.000 0.241 90 V C 2.145 178.253 176.094 0.025 0.000 1.034 90 V CA 0.974 63.293 62.300 0.031 0.000 1.037 90 V CB -0.472 31.368 31.823 0.029 0.000 0.682 90 V HN 0.323 nan 8.190 nan 0.000 0.463 91 L N 0.909 122.146 121.223 0.022 0.000 2.012 91 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 91 L C 2.798 179.678 176.870 0.016 0.000 1.073 91 L CA 2.506 57.356 54.840 0.017 0.000 0.748 91 L CB -0.601 41.465 42.059 0.013 0.000 0.891 91 L HN 0.510 nan 8.230 nan 0.000 0.431 92 S N -1.581 114.127 115.700 0.014 0.000 2.382 92 S HA -0.258 4.212 4.470 -0.000 0.000 0.228 92 S C 1.907 176.517 174.600 0.016 0.000 1.027 92 S CA 1.335 59.542 58.200 0.012 0.000 0.991 92 S CB -0.550 62.655 63.200 0.007 0.000 0.823 92 S HN 0.631 nan 8.310 nan 0.000 0.469 93 Q N 0.456 120.268 119.800 0.020 0.000 2.119 93 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 93 Q C 2.773 178.789 176.000 0.028 0.000 0.972 93 Q CA 1.843 57.660 55.803 0.023 0.000 0.847 93 Q CB -0.829 27.924 28.738 0.025 0.000 0.903 93 Q HN 0.859 nan 8.270 nan 0.000 0.433 94 I N 1.058 121.644 120.570 0.027 0.000 2.252 94 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 94 I C 2.557 178.695 176.117 0.035 0.000 1.102 94 I CA 2.403 63.722 61.300 0.032 0.000 1.385 94 I CB -1.998 36.016 38.000 0.024 0.000 1.064 94 I HN 0.314 nan 8.210 nan 0.000 0.414 95 K N 0.091 120.506 120.400 0.026 0.000 1.991 95 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 95 K C 2.273 178.888 176.600 0.025 0.000 1.049 95 K CA 2.018 58.318 56.287 0.023 0.000 0.932 95 K CB -1.356 31.153 32.500 0.015 0.000 0.717 95 K HN 0.873 nan 8.250 nan 0.000 0.441 96 Q N -0.094 119.717 119.800 0.018 0.000 2.077 96 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 96 Q C 2.557 178.565 176.000 0.013 0.000 0.989 96 Q CA 2.868 58.678 55.803 0.010 0.000 0.853 96 Q CB -0.542 28.198 28.738 0.004 0.000 0.907 96 Q HN 0.651 nan 8.270 nan 0.000 0.418 97 S N 0.740 116.460 115.700 0.035 0.000 2.356 97 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 97 S C 1.740 176.438 174.600 0.163 0.000 1.032 97 S CA 1.476 59.717 58.200 0.068 0.000 1.005 97 S CB -0.685 62.582 63.200 0.112 0.000 0.867 97 S HN 0.414 nan 8.310 nan 0.000 0.449 98 N N 1.520 120.301 118.700 0.134 0.000 2.060 98 N HA -0.088 4.652 4.740 -0.000 0.000 0.195 98 N C 1.897 177.466 175.510 0.099 0.000 1.028 98 N CA 1.510 54.636 53.050 0.126 0.000 0.861 98 N CB -1.066 37.460 38.487 0.064 0.000 1.029 98 N HN 0.518 nan 8.380 nan 0.000 0.428 99 G N 1.068 109.898 108.800 0.049 0.000 2.545 99 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 99 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 99 G C 1.429 176.331 174.900 0.004 0.000 1.218 99 G CA 1.108 46.221 45.100 0.023 0.000 0.787 99 G HN 0.305 nan 8.290 nan 0.000 0.571 100 N N 0.320 118.992 118.700 -0.046 0.000 2.247 100 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 100 N C 1.816 177.213 175.510 -0.189 0.000 1.009 100 N CA 1.204 54.173 53.050 -0.135 0.000 0.872 100 N CB -0.349 38.011 38.487 -0.211 0.000 0.980 100 N HN 0.508 nan 8.380 nan 0.000 0.436 101 H N 0.223 119.294 119.070 0.001 0.000 2.329 101 H HA 0.178 4.734 4.556 -0.000 0.000 0.306 101 H C 1.967 177.295 175.328 0.000 0.000 1.062 101 H CA 0.846 56.895 56.048 0.001 0.000 1.364 101 H CB 0.109 29.872 29.762 0.001 0.000 1.409 101 H HN 0.229 nan 8.280 nan 0.000 0.519 102 R N 0.826 121.400 120.500 0.123 0.000 2.083 102 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 102 R C 2.462 178.784 176.300 0.035 0.000 1.137 102 R CA 1.088 57.227 56.100 0.064 0.000 0.951 102 R CB -0.325 30.004 30.300 0.048 0.000 0.851 102 R HN 0.196 nan 8.270 nan 0.000 0.434 103 R N 0.588 121.099 120.500 0.019 0.000 2.140 103 R HA -0.183 4.157 4.340 -0.000 0.000 0.250 103 R C 2.166 178.467 176.300 0.002 0.000 1.150 103 R CA 2.173 58.274 56.100 0.002 0.000 0.966 103 R CB -0.143 30.148 30.300 -0.016 0.000 0.869 103 R HN 0.142 nan 8.270 nan 0.000 0.445 104 S N 0.235 115.937 115.700 0.005 0.000 2.414 104 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 104 S C 1.590 176.203 174.600 0.021 0.000 1.022 104 S CA 0.709 58.914 58.200 0.007 0.000 0.958 104 S CB -0.115 63.087 63.200 0.002 0.000 0.797 104 S HN 0.303 nan 8.310 nan 0.000 0.493 105 L N 1.949 123.192 121.223 0.033 0.000 2.046 105 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 105 L C 1.830 178.711 176.870 0.018 0.000 1.077 105 L CA 1.709 56.566 54.840 0.029 0.000 0.747 105 L CB -0.609 41.469 42.059 0.033 0.000 0.896 105 L HN 0.262 nan 8.230 nan 0.000 0.432 106 L N -0.048 121.184 121.223 0.016 0.000 2.027 106 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 106 L C 2.914 179.788 176.870 0.007 0.000 1.074 106 L CA 1.501 56.347 54.840 0.010 0.000 0.745 106 L CB -1.394 40.670 42.059 0.009 0.000 0.898 106 L HN 0.443 nan 8.230 nan 0.000 0.433 107 E N 0.802 121.005 120.200 0.006 0.000 2.501 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.203 107 E C 2.059 178.662 176.600 0.004 0.000 1.072 107 E CA 1.371 57.773 56.400 0.003 0.000 0.885 107 E CB -0.967 28.732 29.700 -0.001 0.000 0.813 107 E HN 0.616 nan 8.360 nan 0.000 0.556 108 R N -0.314 120.191 120.500 0.007 0.000 2.565 108 R HA 0.638 4.977 4.340 -0.000 0.000 0.347 108 R C 1.599 177.903 176.300 0.007 0.000 1.010 108 R CA 0.420 56.524 56.100 0.007 0.000 1.126 108 R CB -0.493 29.814 30.300 0.010 0.000 1.331 108 R HN 0.427 nan 8.270 nan 0.000 0.552 109 L N -0.930 120.297 121.223 0.006 0.000 2.803 109 L HA 0.375 4.715 4.340 -0.000 0.000 0.246 109 L C 1.426 178.299 176.870 0.004 0.000 1.100 109 L CA 0.636 55.479 54.840 0.005 0.000 0.919 109 L CB 0.485 42.547 42.059 0.006 0.000 1.285 109 L HN 0.451 nan 8.230 nan 0.000 0.522 110 T N 1.321 115.877 114.554 0.003 0.000 2.829 110 T HA -0.021 4.329 4.350 -0.000 0.000 0.293 110 T C 0.468 175.170 174.700 0.002 0.000 0.970 110 T CA 0.291 62.393 62.100 0.002 0.000 1.168 110 T CB 0.101 68.970 68.868 0.002 0.000 0.911 110 T HN 0.096 nan 8.240 nan 0.000 0.535 111 Q N 2.469 122.270 119.800 0.002 0.000 2.244 111 Q HA 0.429 4.769 4.340 -0.000 0.000 0.278 111 Q C -0.358 175.643 176.000 0.001 0.000 1.093 111 Q CA -0.170 55.633 55.803 0.001 0.000 0.916 111 Q CB -0.091 28.648 28.738 0.001 0.000 1.159 111 Q HN 0.770 nan 8.270 nan 0.000 0.384 112 V N 0.000 119.915 119.914 0.001 0.000 2.409 112 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 112 V CA 0.000 62.300 62.300 0.001 0.000 1.235 112 V CB 0.000 31.823 31.823 0.001 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556