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 1lj0_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSDPAVTYYR LEEVAKRNTS EETWMVLHGR VYDLTRFLSE HPGGEEVLRE DATA SEQUENCE QAGADATESF EDVGHSPDAR EMSKQYYIGD VHPNDLKPK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 -1 G C 0.000 174.826 174.900 -0.123 0.000 0.946 -1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 0 S N 0.793 116.389 115.700 -0.172 0.000 2.592 0 S HA 0.417 4.885 4.470 -0.004 0.000 0.271 0 S C -0.206 174.417 174.600 0.038 0.000 1.326 0 S CA -0.325 57.744 58.200 -0.218 0.000 1.024 0 S CB 1.325 64.328 63.200 -0.329 0.000 0.921 0 S HN 0.624 nan 8.310 nan 0.000 0.527 1 D N 2.084 122.637 120.400 0.255 0.000 2.359 1 D HA 0.306 4.943 4.640 -0.004 0.000 0.230 1 D C -1.731 174.651 176.300 0.136 0.000 1.118 1 D CA -2.176 51.924 54.000 0.167 0.000 0.844 1 D CB 1.444 42.328 40.800 0.140 0.000 1.059 1 D HN 0.097 nan 8.370 nan 0.000 0.493 2 P HA -0.193 nan 4.420 nan 0.000 0.218 2 P C 0.848 178.147 177.300 -0.002 0.000 1.152 2 P CA 1.453 64.573 63.100 0.033 0.000 0.857 2 P CB 0.296 32.004 31.700 0.014 0.000 0.787 3 A N -1.537 121.271 122.820 -0.019 0.000 2.119 3 A HA 0.061 4.378 4.320 -0.004 0.000 0.216 3 A C 0.988 178.501 177.584 -0.118 0.000 1.152 3 A CA 0.613 52.616 52.037 -0.057 0.000 0.708 3 A CB -0.512 18.461 19.000 -0.045 0.000 0.805 3 A HN 0.060 nan 8.150 nan 0.000 0.460 4 V N 0.744 120.560 119.914 -0.163 0.000 2.472 4 V HA 0.324 4.442 4.120 -0.004 0.000 0.290 4 V C 0.137 175.951 176.094 -0.467 0.000 1.037 4 V CA -0.445 61.637 62.300 -0.363 0.000 0.908 4 V CB 1.533 33.030 31.823 -0.543 0.000 0.985 4 V HN 0.253 nan 8.190 nan 0.000 0.454 5 T N 4.524 118.793 114.554 -0.476 0.000 2.806 5 T HA 0.548 4.896 4.350 -0.004 0.000 0.290 5 T C -0.841 173.494 174.700 -0.609 0.000 0.966 5 T CA 0.084 61.920 62.100 -0.440 0.000 1.060 5 T CB 0.280 68.915 68.868 -0.388 0.000 0.927 5 T HN 0.426 nan 8.240 nan 0.000 0.485 6 Y N 1.528 121.620 120.300 -0.346 0.000 2.446 6 Y HA 0.562 5.109 4.550 -0.004 0.000 0.338 6 Y C -0.550 175.123 175.900 -0.379 0.000 1.055 6 Y CA -0.987 56.978 58.100 -0.226 0.000 1.101 6 Y CB 1.339 39.773 38.460 -0.043 0.000 1.221 6 Y HN 0.561 nan 8.280 nan 0.000 0.460 7 Y N 1.194 121.661 120.300 0.277 0.000 2.425 7 Y HA 0.522 5.070 4.550 -0.003 0.000 0.344 7 Y C -0.003 176.039 175.900 0.237 0.000 0.969 7 Y CA -1.429 56.813 58.100 0.238 0.000 1.052 7 Y CB 1.549 40.152 38.460 0.239 0.000 1.215 7 Y HN 0.387 nan 8.280 nan 0.000 0.451 8 R N 2.465 123.154 120.500 0.315 0.000 2.582 8 R HA 0.261 4.598 4.340 -0.004 0.000 0.271 8 R C 0.863 177.286 176.300 0.204 0.000 1.078 8 R CA -0.448 55.764 56.100 0.187 0.000 1.127 8 R CB 0.747 31.066 30.300 0.032 0.000 1.038 8 R HN 0.821 nan 8.270 nan 0.000 0.500 9 L N 1.580 122.896 121.223 0.155 0.000 2.261 9 L HA -0.214 4.124 4.340 -0.004 0.000 0.216 9 L C 2.434 179.361 176.870 0.096 0.000 1.114 9 L CA 1.287 56.205 54.840 0.131 0.000 0.777 9 L CB -0.378 41.740 42.059 0.100 0.000 0.910 9 L HN 0.760 nan 8.230 nan 0.000 0.440 10 E N 0.286 120.531 120.200 0.074 0.000 2.077 10 E HA -0.237 4.111 4.350 -0.004 0.000 0.193 10 E C 1.922 178.544 176.600 0.037 0.000 0.989 10 E CA 1.108 57.533 56.400 0.041 0.000 0.800 10 E CB 0.170 29.884 29.700 0.024 0.000 0.746 10 E HN 0.375 nan 8.360 nan 0.000 0.452 11 E N 0.261 120.512 120.200 0.084 0.000 2.106 11 E HA -0.113 4.235 4.350 -0.004 0.000 0.192 11 E C 2.268 178.865 176.600 -0.004 0.000 0.984 11 E CA 0.790 57.231 56.400 0.068 0.000 0.806 11 E CB -0.048 29.798 29.700 0.243 0.000 0.750 11 E HN 0.223 nan 8.360 nan 0.000 0.458 12 V N 1.579 121.569 119.914 0.127 0.000 2.358 12 V HA -0.209 3.909 4.120 -0.004 0.000 0.246 12 V C 2.439 178.540 176.094 0.013 0.000 1.047 12 V CA 1.655 64.049 62.300 0.158 0.000 1.035 12 V CB -0.863 31.098 31.823 0.229 0.000 0.658 12 V HN 0.227 nan 8.190 nan 0.000 0.452 13 A N -0.276 122.552 122.820 0.013 0.000 2.024 13 A HA -0.266 4.052 4.320 -0.004 0.000 0.220 13 A C 2.246 179.790 177.584 -0.067 0.000 1.164 13 A CA 1.972 54.001 52.037 -0.014 0.000 0.643 13 A CB -0.449 18.552 19.000 0.001 0.000 0.806 13 A HN 0.587 nan 8.150 nan 0.000 0.451 14 K N -0.969 119.359 120.400 -0.120 0.000 2.217 14 K HA -0.015 4.303 4.320 -0.004 0.000 0.202 14 K C 0.358 176.820 176.600 -0.230 0.000 1.051 14 K CA 0.648 56.838 56.287 -0.162 0.000 0.952 14 K CB 0.037 32.425 32.500 -0.187 0.000 0.736 14 K HN 0.152 nan 8.250 nan 0.000 0.453 15 R N 2.353 122.651 120.500 -0.336 0.000 3.701 15 R HA 0.033 4.371 4.340 -0.004 0.000 0.210 15 R C -0.352 175.842 176.300 -0.178 0.000 1.598 15 R CA -0.037 55.820 56.100 -0.404 0.000 1.427 15 R CB -0.414 29.347 30.300 -0.898 0.000 1.339 15 R HN 0.256 nan 8.270 nan 0.000 0.720 16 N N -1.326 117.303 118.700 -0.117 0.000 2.433 16 N HA 0.011 4.749 4.740 -0.004 0.000 0.270 16 N C -0.751 174.735 175.510 -0.041 0.000 1.354 16 N CA -0.475 52.544 53.050 -0.052 0.000 0.889 16 N CB 0.590 39.054 38.487 -0.037 0.000 1.285 16 N HN 0.225 nan 8.380 nan 0.000 0.503 17 T N -3.895 110.628 114.554 -0.052 0.000 2.907 17 T HA 0.420 4.768 4.350 -0.004 0.000 0.290 17 T C 1.056 175.745 174.700 -0.019 0.000 1.066 17 T CA -0.141 61.938 62.100 -0.035 0.000 1.012 17 T CB 1.345 70.186 68.868 -0.045 0.000 1.184 17 T HN 0.035 nan 8.240 nan 0.000 0.522 18 S N -0.072 115.623 115.700 -0.009 0.000 2.447 18 S HA -0.093 4.375 4.470 -0.004 0.000 0.233 18 S C 1.400 176.005 174.600 0.008 0.000 1.006 18 S CA 0.904 59.106 58.200 0.003 0.000 0.957 18 S CB -0.662 62.539 63.200 0.003 0.000 0.773 18 S HN 0.765 nan 8.310 nan 0.000 0.507 19 E N 1.303 121.500 120.200 -0.005 0.000 2.152 19 E HA 0.178 4.526 4.350 -0.004 0.000 0.192 19 E C 0.650 177.252 176.600 0.004 0.000 0.983 19 E CA 0.809 57.209 56.400 -0.001 0.000 0.818 19 E CB 0.122 29.813 29.700 -0.015 0.000 0.758 19 E HN 0.760 nan 8.360 nan 0.000 0.467 20 E N -0.300 119.888 120.200 -0.020 0.000 2.404 20 E HA 0.178 4.526 4.350 -0.004 0.000 0.298 20 E C -1.493 175.075 176.600 -0.053 0.000 0.908 20 E CA -0.167 56.215 56.400 -0.030 0.000 0.808 20 E CB 1.078 30.697 29.700 -0.135 0.000 1.380 20 E HN -0.129 nan 8.360 nan 0.000 0.392 21 T N 3.891 118.496 114.554 0.086 0.000 2.791 21 T HA 0.437 4.785 4.350 -0.004 0.000 0.288 21 T C -1.127 173.791 174.700 0.363 0.000 0.999 21 T CA -0.485 61.688 62.100 0.120 0.000 0.952 21 T CB 0.302 69.225 68.868 0.092 0.000 0.938 21 T HN 0.245 nan 8.240 nan 0.000 0.444 22 W N 2.765 124.049 121.300 -0.027 0.000 2.736 22 W HA 0.810 5.470 4.660 0.001 0.000 0.355 22 W C -0.082 176.431 176.519 -0.009 0.000 1.102 22 W CA -1.620 55.707 57.345 -0.031 0.000 1.164 22 W CB 1.281 30.686 29.460 -0.092 0.000 1.422 22 W HN 0.400 nan 8.180 nan 0.000 0.572 23 M N 1.104 120.851 119.600 0.245 0.000 2.465 23 M HA 0.457 4.934 4.480 -0.004 0.000 0.284 23 M C -1.908 174.484 176.300 0.153 0.000 1.212 23 M CA -0.612 54.778 55.300 0.149 0.000 0.910 23 M CB 1.968 34.613 32.600 0.076 0.000 1.725 23 M HN 0.025 nan 8.290 nan 0.000 0.477 24 V N 4.707 124.683 119.914 0.104 0.000 2.472 24 V HA 0.584 4.702 4.120 -0.004 0.000 0.290 24 V C -0.779 175.316 176.094 0.002 0.000 1.037 24 V CA -0.488 61.874 62.300 0.104 0.000 0.908 24 V CB 1.723 33.599 31.823 0.089 0.000 0.985 24 V HN 0.699 nan 8.190 nan 0.000 0.454 25 L N 4.954 126.191 121.223 0.024 0.000 2.441 25 L HA 0.574 4.912 4.340 -0.004 0.000 0.270 25 L C -0.171 176.672 176.870 -0.045 0.000 0.973 25 L CA -0.801 53.906 54.840 -0.221 0.000 0.842 25 L CB 1.458 43.170 42.059 -0.579 0.000 1.239 25 L HN 0.732 nan 8.230 nan 0.000 0.406 26 H N 2.607 121.643 119.070 -0.056 0.000 2.604 26 H HA -0.193 4.361 4.556 -0.003 0.000 0.321 26 H C 1.274 176.603 175.328 0.001 0.000 1.132 26 H CA 1.009 57.041 56.048 -0.027 0.000 1.129 26 H CB -0.867 28.861 29.762 -0.058 0.000 1.526 26 H HN 1.101 nan 8.280 nan 0.000 0.415 27 G N -0.008 108.856 108.800 0.107 0.000 2.162 27 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.260 27 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.260 27 G C 0.338 175.298 174.900 0.099 0.000 0.976 27 G CA 0.630 45.792 45.100 0.103 0.000 0.655 27 G HN 0.616 nan 8.290 nan 0.000 0.533 28 R N -0.914 119.643 120.500 0.094 0.000 2.750 28 R HA 0.623 4.961 4.340 -0.004 0.000 0.281 28 R C -0.563 175.756 176.300 0.031 0.000 0.972 28 R CA -0.848 55.270 56.100 0.029 0.000 0.912 28 R CB 2.469 32.661 30.300 -0.179 0.000 1.187 28 R HN 0.073 nan 8.270 nan 0.000 0.464 29 V N 3.031 122.901 119.914 -0.073 0.000 2.427 29 V HA 0.382 4.500 4.120 -0.004 0.000 0.286 29 V C -1.049 174.784 176.094 -0.435 0.000 1.034 29 V CA -0.595 61.621 62.300 -0.140 0.000 0.893 29 V CB 0.939 32.659 31.823 -0.171 0.000 0.982 29 V HN 0.567 nan 8.190 nan 0.000 0.452 30 Y N 1.664 121.872 120.300 -0.152 0.000 2.409 30 Y HA 0.482 5.029 4.550 -0.005 0.000 0.343 30 Y C -0.070 175.690 175.900 -0.233 0.000 0.973 30 Y CA -1.294 56.719 58.100 -0.144 0.000 1.064 30 Y CB 1.652 40.057 38.460 -0.091 0.000 1.207 30 Y HN 0.645 nan 8.280 nan 0.000 0.452 31 D N 3.546 123.864 120.400 -0.137 0.000 2.396 31 D HA 0.247 4.884 4.640 -0.004 0.000 0.225 31 D C -0.208 176.164 176.300 0.120 0.000 1.121 31 D CA -0.056 53.893 54.000 -0.085 0.000 0.853 31 D CB 0.718 41.412 40.800 -0.176 0.000 1.043 31 D HN 0.639 nan 8.370 nan 0.000 0.500 32 L N 3.033 124.323 121.223 0.110 0.000 2.667 32 L HA 0.086 4.424 4.340 -0.004 0.000 0.232 32 L C 1.885 178.805 176.870 0.084 0.000 1.138 32 L CA -0.124 54.722 54.840 0.009 0.000 0.921 32 L CB -0.110 41.960 42.059 0.019 0.000 1.180 32 L HN 0.343 nan 8.230 nan 0.000 0.487 33 T N -0.097 114.546 114.554 0.147 0.000 2.624 33 T HA -0.267 4.081 4.350 -0.004 0.000 0.268 33 T C 1.966 176.730 174.700 0.107 0.000 1.041 33 T CA 1.644 63.821 62.100 0.129 0.000 1.159 33 T CB -0.142 68.819 68.868 0.154 0.000 0.863 33 T HN 0.171 nan 8.240 nan 0.000 0.434 34 R N -0.118 120.472 120.500 0.150 0.000 2.276 34 R HA 0.274 4.612 4.340 -0.004 0.000 0.203 34 R C 1.660 178.062 176.300 0.169 0.000 1.017 34 R CA 0.151 56.348 56.100 0.162 0.000 1.010 34 R CB -0.643 29.787 30.300 0.216 0.000 0.900 34 R HN 0.421 nan 8.270 nan 0.000 0.469 35 F N 0.007 119.889 119.950 -0.113 0.000 2.416 35 F HA 0.095 4.620 4.527 -0.004 0.000 0.296 35 F C 1.328 177.071 175.800 -0.095 0.000 1.099 35 F CA 0.557 58.412 58.000 -0.242 0.000 1.427 35 F CB -0.019 38.497 39.000 -0.808 0.000 1.079 35 F HN -0.103 nan 8.300 nan 0.000 0.536 36 L N 0.075 121.223 121.223 -0.125 0.000 2.034 36 L HA -0.319 4.019 4.340 -0.004 0.000 0.217 36 L C 2.337 179.103 176.870 -0.172 0.000 1.077 36 L CA 2.022 56.774 54.840 -0.148 0.000 0.769 36 L CB -1.181 40.854 42.059 -0.040 0.000 0.890 36 L HN 0.305 nan 8.230 nan 0.000 0.435 37 S N -2.154 113.472 115.700 -0.123 0.000 2.631 37 S HA 0.033 4.501 4.470 -0.004 0.000 0.217 37 S C 1.184 175.707 174.600 -0.127 0.000 0.958 37 S CA 0.047 58.190 58.200 -0.095 0.000 0.920 37 S CB 0.134 63.312 63.200 -0.038 0.000 0.776 37 S HN 0.485 nan 8.310 nan 0.000 0.517 38 E N 0.208 120.260 120.200 -0.246 0.000 2.572 38 E HA 0.114 4.462 4.350 -0.004 0.000 0.220 38 E C 0.036 176.415 176.600 -0.369 0.000 0.945 38 E CA -0.288 55.984 56.400 -0.213 0.000 1.070 38 E CB 0.215 29.884 29.700 -0.051 0.000 1.090 38 E HN 0.681 nan 8.360 nan 0.000 0.506 39 H N 2.220 120.785 119.070 -0.842 0.000 3.004 39 H HA 0.016 4.569 4.556 -0.004 0.000 0.316 39 H C -1.813 173.372 175.328 -0.239 0.000 1.014 39 H CA -1.317 54.271 56.048 -0.767 0.000 1.454 39 H CB 1.159 30.495 29.762 -0.710 0.000 1.472 39 H HN -0.081 nan 8.280 nan 0.000 0.571 40 P HA -0.001 nan 4.420 nan 0.000 0.230 40 P C 1.115 178.122 177.300 -0.488 0.000 1.158 40 P CA 0.976 63.894 63.100 -0.303 0.000 0.769 40 P CB 0.252 31.877 31.700 -0.124 0.000 0.807 41 G N -1.170 106.957 108.800 -1.123 0.000 3.042 41 G HA2 0.411 4.369 3.960 -0.004 0.000 0.212 41 G HA3 0.411 4.369 3.960 -0.004 0.000 0.212 41 G C 0.619 175.323 174.900 -0.327 0.000 1.166 41 G CA 0.276 44.962 45.100 -0.690 0.000 0.767 41 G HN 0.513 nan 8.290 nan 0.000 0.546 42 G N -0.185 108.435 108.800 -0.300 0.000 2.746 42 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.685 42 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.685 42 G C 0.332 175.287 174.900 0.092 0.000 1.350 42 G CA 0.222 45.283 45.100 -0.064 0.000 0.837 42 G HN 0.283 nan 8.290 nan 0.000 0.564 43 E N -0.360 119.857 120.200 0.027 0.000 2.076 43 E HA -0.068 4.280 4.350 -0.004 0.000 0.190 43 E C 2.107 178.733 176.600 0.042 0.000 0.979 43 E CA 1.421 57.837 56.400 0.028 0.000 0.807 43 E CB -0.059 29.637 29.700 -0.007 0.000 0.761 43 E HN 0.530 nan 8.360 nan 0.000 0.454 44 E N 0.570 120.791 120.200 0.034 0.000 2.070 44 E HA -0.208 4.140 4.350 -0.004 0.000 0.197 44 E C 2.093 178.721 176.600 0.048 0.000 1.004 44 E CA 2.205 58.624 56.400 0.031 0.000 0.805 44 E CB -0.412 29.300 29.700 0.020 0.000 0.744 44 E HN 0.287 nan 8.360 nan 0.000 0.451 45 V N -0.690 119.270 119.914 0.076 0.000 2.469 45 V HA -0.230 3.888 4.120 -0.004 0.000 0.251 45 V C 2.358 178.500 176.094 0.079 0.000 1.064 45 V CA 1.934 64.288 62.300 0.090 0.000 1.066 45 V CB -0.790 31.118 31.823 0.142 0.000 0.667 45 V HN 0.260 nan 8.190 nan 0.000 0.461 46 L N -0.501 120.765 121.223 0.070 0.000 2.095 46 L HA 0.009 4.347 4.340 -0.004 0.000 0.204 46 L C 2.986 179.873 176.870 0.029 0.000 1.080 46 L CA 1.752 56.610 54.840 0.029 0.000 0.759 46 L CB -0.705 41.346 42.059 -0.013 0.000 0.914 46 L HN 0.270 nan 8.230 nan 0.000 0.439 47 R N 0.895 121.411 120.500 0.027 0.000 2.083 47 R HA -0.252 4.086 4.340 -0.004 0.000 0.237 47 R C 2.166 178.478 176.300 0.021 0.000 1.137 47 R CA 2.074 58.186 56.100 0.020 0.000 0.951 47 R CB -0.269 30.040 30.300 0.015 0.000 0.851 47 R HN 0.366 nan 8.270 nan 0.000 0.434 48 E N 0.255 120.470 120.200 0.025 0.000 2.130 48 E HA -0.233 4.115 4.350 -0.004 0.000 0.196 48 E C 0.840 177.455 176.600 0.024 0.000 0.998 48 E CA 1.456 57.870 56.400 0.023 0.000 0.806 48 E CB 0.102 29.819 29.700 0.028 0.000 0.738 48 E HN 0.498 nan 8.360 nan 0.000 0.459 49 Q N -0.322 119.495 119.800 0.030 0.000 2.201 49 Q HA 0.294 4.632 4.340 -0.004 0.000 0.236 49 Q C -0.638 175.381 176.000 0.032 0.000 0.857 49 Q CA -0.393 55.428 55.803 0.030 0.000 1.025 49 Q CB 1.330 30.089 28.738 0.034 0.000 1.124 49 Q HN 0.151 nan 8.270 nan 0.000 0.473 50 A N 0.002 122.839 122.820 0.029 0.000 2.511 50 A HA 0.398 4.715 4.320 -0.004 0.000 0.242 50 A C 1.301 178.904 177.584 0.031 0.000 1.069 50 A CA 0.943 53.000 52.037 0.034 0.000 0.763 50 A CB -0.238 18.775 19.000 0.020 0.000 1.001 50 A HN 0.604 nan 8.150 nan 0.000 0.498 51 G N 0.368 109.201 108.800 0.054 0.000 2.162 51 G HA2 0.155 4.113 3.960 -0.004 0.000 0.260 51 G HA3 0.155 4.113 3.960 -0.004 0.000 0.260 51 G C 0.458 175.394 174.900 0.059 0.000 0.976 51 G CA 0.848 45.977 45.100 0.048 0.000 0.655 51 G HN 2.203 nan 8.290 nan 0.000 0.533 52 A N -0.891 121.964 122.820 0.058 0.000 2.389 52 A HA 0.709 5.027 4.320 -0.004 0.000 0.293 52 A C -0.491 177.122 177.584 0.049 0.000 1.186 52 A CA 0.123 52.189 52.037 0.049 0.000 0.828 52 A CB 1.137 20.157 19.000 0.034 0.000 1.369 52 A HN 0.294 nan 8.150 nan 0.000 0.446 53 D N 0.691 121.112 120.400 0.036 0.000 2.365 53 D HA 0.462 5.100 4.640 -0.004 0.000 0.237 53 D C 0.360 176.659 176.300 -0.003 0.000 1.190 53 D CA 0.345 54.355 54.000 0.017 0.000 0.867 53 D CB 1.093 41.904 40.800 0.019 0.000 1.050 53 D HN 0.509 nan 8.370 nan 0.000 0.491 54 A N 3.335 126.141 122.820 -0.022 0.000 2.577 54 A HA 0.143 4.460 4.320 -0.004 0.000 0.280 54 A C 1.731 179.297 177.584 -0.030 0.000 1.331 54 A CA -0.272 51.760 52.037 -0.007 0.000 0.935 54 A CB -0.043 18.966 19.000 0.014 0.000 1.082 54 A HN 0.543 nan 8.150 nan 0.000 0.525 55 T N 0.453 114.941 114.554 -0.110 0.000 2.635 55 T HA -0.167 4.180 4.350 -0.004 0.000 0.267 55 T C 1.816 176.487 174.700 -0.047 0.000 1.040 55 T CA 1.841 63.812 62.100 -0.215 0.000 1.156 55 T CB -0.120 68.537 68.868 -0.353 0.000 0.863 55 T HN 0.513 nan 8.240 nan 0.000 0.430 56 E N 1.171 121.364 120.200 -0.012 0.000 2.058 56 E HA -0.079 4.269 4.350 -0.004 0.000 0.194 56 E C 2.652 179.298 176.600 0.078 0.000 0.997 56 E CA 1.079 57.502 56.400 0.037 0.000 0.801 56 E CB -0.604 29.113 29.700 0.029 0.000 0.746 56 E HN 0.387 nan 8.360 nan 0.000 0.450 57 S N 0.692 116.442 115.700 0.083 0.000 2.368 57 S HA -0.139 4.329 4.470 -0.004 0.000 0.225 57 S C 1.694 176.397 174.600 0.172 0.000 1.030 57 S CA 0.965 59.229 58.200 0.106 0.000 0.999 57 S CB -0.417 62.841 63.200 0.098 0.000 0.844 57 S HN 0.279 nan 8.310 nan 0.000 0.459 58 F N 2.625 122.593 119.950 0.029 0.000 2.095 58 F HA -0.152 4.373 4.527 -0.004 0.000 0.298 58 F C 2.366 178.268 175.800 0.170 0.000 1.104 58 F CA 1.529 59.563 58.000 0.057 0.000 1.232 58 F CB -0.124 38.780 39.000 -0.160 0.000 0.987 58 F HN 0.082 nan 8.300 nan 0.000 0.475 59 E N 0.139 120.510 120.200 0.285 0.000 2.107 59 E HA -0.165 4.182 4.350 -0.004 0.000 0.191 59 E C 1.921 178.571 176.600 0.083 0.000 0.982 59 E CA 1.160 57.674 56.400 0.191 0.000 0.809 59 E CB -0.592 29.241 29.700 0.221 0.000 0.756 59 E HN 0.479 nan 8.360 nan 0.000 0.459 60 D N 0.621 121.065 120.400 0.073 0.000 2.149 60 D HA -0.115 4.523 4.640 -0.004 0.000 0.198 60 D C 2.066 178.363 176.300 -0.004 0.000 0.990 60 D CA 0.644 54.665 54.000 0.035 0.000 0.839 60 D CB -0.072 40.750 40.800 0.037 0.000 0.948 60 D HN -0.002 nan 8.370 nan 0.000 0.460 61 V N 0.125 120.027 119.914 -0.020 0.000 2.407 61 V HA -0.057 4.060 4.120 -0.004 0.000 0.248 61 V C 1.282 177.272 176.094 -0.173 0.000 1.055 61 V CA 1.273 63.506 62.300 -0.111 0.000 1.049 61 V CB -0.840 30.885 31.823 -0.164 0.000 0.662 61 V HN 0.466 nan 8.190 nan 0.000 0.455 62 G N 0.260 108.978 108.800 -0.135 0.000 2.689 62 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.273 62 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.273 62 G C -0.383 174.379 174.900 -0.229 0.000 1.062 62 G CA -0.217 44.811 45.100 -0.121 0.000 1.279 62 G HN 0.615 nan 8.290 nan 0.000 0.547 63 H N 0.550 119.408 119.070 -0.353 0.000 2.547 63 H HA 0.621 5.175 4.556 -0.004 0.000 0.362 63 H C 1.331 176.577 175.328 -0.136 0.000 1.181 63 H CA 0.589 56.442 56.048 -0.325 0.000 1.376 63 H CB 1.132 30.509 29.762 -0.642 0.000 1.488 63 H HN 0.704 nan 8.280 nan 0.000 0.583 64 S N 1.751 117.472 115.700 0.036 0.000 2.632 64 S HA 0.164 4.632 4.470 -0.004 0.000 0.267 64 S C -1.736 172.914 174.600 0.083 0.000 1.276 64 S CA -1.189 57.036 58.200 0.042 0.000 0.998 64 S CB 1.465 64.681 63.200 0.027 0.000 0.953 64 S HN 0.401 nan 8.310 nan 0.000 0.547 65 P HA -0.102 nan 4.420 nan 0.000 0.216 65 P C 0.838 178.183 177.300 0.075 0.000 1.150 65 P CA 1.291 64.430 63.100 0.066 0.000 0.837 65 P CB -0.079 31.646 31.700 0.043 0.000 0.786 66 D N -0.318 120.124 120.400 0.071 0.000 2.123 66 D HA -0.171 4.466 4.640 -0.004 0.000 0.196 66 D C 1.929 178.296 176.300 0.112 0.000 0.992 66 D CA 1.637 55.684 54.000 0.078 0.000 0.833 66 D CB -0.425 40.417 40.800 0.069 0.000 0.954 66 D HN 0.123 nan 8.370 nan 0.000 0.455 67 A N 1.636 124.544 122.820 0.147 0.000 1.877 67 A HA -0.188 4.130 4.320 -0.004 0.000 0.216 67 A C 2.221 179.920 177.584 0.191 0.000 1.186 67 A CA 1.128 53.293 52.037 0.214 0.000 0.620 67 A CB -0.486 18.700 19.000 0.311 0.000 0.822 67 A HN 0.119 nan 8.150 nan 0.000 0.443 68 R N -0.775 119.840 120.500 0.192 0.000 2.096 68 R HA -0.158 4.179 4.340 -0.004 0.000 0.235 68 R C 2.222 178.564 176.300 0.070 0.000 1.127 68 R CA 1.508 57.701 56.100 0.155 0.000 0.968 68 R CB -0.266 30.122 30.300 0.148 0.000 0.861 68 R HN 0.616 nan 8.270 nan 0.000 0.440 69 E N 1.183 121.425 120.200 0.069 0.000 2.077 69 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 69 E C 1.894 178.518 176.600 0.040 0.000 0.989 69 E CA 1.316 57.743 56.400 0.045 0.000 0.800 69 E CB -0.117 29.609 29.700 0.044 0.000 0.746 69 E HN 0.192 nan 8.360 nan 0.000 0.452 70 M N 0.141 119.778 119.600 0.061 0.000 2.213 70 M HA -0.177 4.301 4.480 -0.004 0.000 0.263 70 M C 2.001 178.315 176.300 0.023 0.000 1.062 70 M CA 1.919 57.254 55.300 0.059 0.000 1.105 70 M CB -0.199 32.477 32.600 0.127 0.000 1.385 70 M HN 0.261 nan 8.290 nan 0.000 0.417 71 S N 0.042 115.738 115.700 -0.006 0.000 2.419 71 S HA -0.164 4.304 4.470 -0.004 0.000 0.233 71 S C 1.623 176.321 174.600 0.162 0.000 1.016 71 S CA 1.281 59.453 58.200 -0.047 0.000 0.974 71 S CB -0.525 62.485 63.200 -0.316 0.000 0.786 71 S HN 0.572 nan 8.310 nan 0.000 0.492 72 K N 1.334 121.795 120.400 0.101 0.000 2.103 72 K HA -0.191 4.126 4.320 -0.004 0.000 0.207 72 K C 2.487 179.110 176.600 0.038 0.000 1.048 72 K CA 1.564 57.923 56.287 0.120 0.000 0.930 72 K CB -0.306 32.222 32.500 0.048 0.000 0.716 72 K HN 0.678 nan 8.250 nan 0.000 0.444 73 Q N 0.189 119.903 119.800 -0.144 0.000 2.291 73 Q HA -0.187 4.151 4.340 -0.004 0.000 0.206 73 Q C 0.744 176.439 176.000 -0.508 0.000 0.976 73 Q CA 1.496 57.069 55.803 -0.383 0.000 0.875 73 Q CB 0.086 28.469 28.738 -0.590 0.000 0.927 73 Q HN 0.464 nan 8.270 nan 0.000 0.450 74 Y N -1.207 119.118 120.300 0.043 0.000 2.458 74 Y HA 0.116 4.664 4.550 -0.003 0.000 0.256 74 Y C -0.046 175.857 175.900 0.006 0.000 1.159 74 Y CA -0.802 57.321 58.100 0.039 0.000 1.261 74 Y CB 0.031 38.508 38.460 0.030 0.000 1.119 74 Y HN 0.123 nan 8.280 nan 0.000 0.524 75 Y N 3.198 123.433 120.300 -0.109 0.000 2.632 75 Y HA 0.100 4.648 4.550 -0.004 0.000 0.329 75 Y C 0.990 176.644 175.900 -0.411 0.000 1.174 75 Y CA -0.964 56.795 58.100 -0.567 0.000 1.469 75 Y CB 0.335 38.538 38.460 -0.429 0.000 1.242 75 Y HN 0.292 nan 8.280 nan 0.000 0.540 76 I N 2.711 122.924 120.570 -0.595 0.000 4.327 76 I HA 0.695 4.863 4.170 -0.004 0.000 0.331 76 I C 0.593 176.390 176.117 -0.533 0.000 1.348 76 I CA 0.299 61.243 61.300 -0.595 0.000 1.152 76 I CB 0.557 38.231 38.000 -0.543 0.000 1.151 76 I HN 0.697 nan 8.210 nan 0.000 0.410 77 G N 0.394 108.883 108.800 -0.519 0.000 2.315 77 G HA2 0.278 4.236 3.960 -0.004 0.000 0.294 77 G HA3 0.278 4.236 3.960 -0.004 0.000 0.294 77 G C -2.410 172.519 174.900 0.049 0.000 1.300 77 G CA -0.568 44.383 45.100 -0.247 0.000 0.843 77 G HN 0.014 nan 8.290 nan 0.000 0.527 78 D N -0.743 119.625 120.400 -0.053 0.000 2.269 78 D HA 0.566 5.203 4.640 -0.004 0.000 0.244 78 D C 0.319 176.760 176.300 0.235 0.000 0.992 78 D CA -0.311 53.731 54.000 0.070 0.000 0.894 78 D CB 2.136 42.908 40.800 -0.046 0.000 1.248 78 D HN 0.261 nan 8.370 nan 0.000 0.468 79 V N 1.736 121.800 119.914 0.249 0.000 2.637 79 V HA -0.000 4.117 4.120 -0.004 0.000 0.296 79 V C 0.462 176.763 176.094 0.345 0.000 1.046 79 V CA -0.062 62.408 62.300 0.284 0.000 1.066 79 V CB 0.381 32.324 31.823 0.199 0.000 0.968 79 V HN 0.555 nan 8.190 nan 0.000 0.483 80 H N 7.799 127.012 119.070 0.238 0.000 3.115 80 H HA -0.009 4.545 4.556 -0.003 0.000 0.324 80 H C -1.662 173.665 175.328 -0.002 0.000 1.007 80 H CA -0.404 55.694 56.048 0.084 0.000 1.385 80 H CB 0.799 30.588 29.762 0.044 0.000 1.351 80 H HN 0.426 nan 8.280 nan 0.000 0.592 81 P HA -0.245 nan 4.420 nan 0.000 0.218 81 P C 0.939 178.201 177.300 -0.063 0.000 1.152 81 P CA 1.706 64.626 63.100 -0.300 0.000 0.857 81 P CB 0.233 31.645 31.700 -0.480 0.000 0.787 82 N N -1.135 117.635 118.700 0.116 0.000 2.309 82 N HA -0.106 4.632 4.740 -0.004 0.000 0.182 82 N C 0.920 176.510 175.510 0.134 0.000 1.018 82 N CA 1.081 54.240 53.050 0.182 0.000 0.876 82 N CB -0.628 38.024 38.487 0.274 0.000 0.972 82 N HN 0.172 nan 8.380 nan 0.000 0.434 83 D N -0.177 120.318 120.400 0.158 0.000 2.339 83 D HA 0.102 4.739 4.640 -0.004 0.000 0.217 83 D C 0.268 176.623 176.300 0.091 0.000 1.050 83 D CA 0.005 54.074 54.000 0.116 0.000 0.856 83 D CB 0.523 41.404 40.800 0.135 0.000 0.922 83 D HN 0.221 nan 8.370 nan 0.000 0.518 84 L N 0.901 122.171 121.223 0.078 0.000 2.417 84 L HA 0.221 4.558 4.340 -0.004 0.000 0.268 84 L C 0.726 177.625 176.870 0.049 0.000 1.158 84 L CA -0.271 54.607 54.840 0.063 0.000 0.819 84 L CB 0.898 42.988 42.059 0.051 0.000 1.112 84 L HN -0.277 nan 8.230 nan 0.000 0.458 85 K N 2.352 122.780 120.400 0.047 0.000 2.098 85 K HA 0.486 4.804 4.320 -0.004 0.000 0.258 85 K C -2.300 174.320 176.600 0.033 0.000 0.973 85 K CA -1.483 54.827 56.287 0.038 0.000 0.898 85 K CB 1.147 33.671 32.500 0.039 0.000 1.057 85 K HN 0.276 nan 8.250 nan 0.000 0.447 86 P HA 0.058 nan 4.420 nan 0.000 0.269 86 P C -0.910 176.405 177.300 0.026 0.000 1.215 86 P CA -0.177 62.937 63.100 0.023 0.000 0.780 86 P CB 0.559 32.271 31.700 0.019 0.000 0.898 87 K N 0.000 120.414 120.400 0.024 0.000 2.780 87 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 87 K CA 0.000 56.303 56.287 0.026 0.000 0.838 87 K CB 0.000 32.513 32.500 0.022 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543