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 1bnf_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRcWR EADINYTSGF RNSDRILYSc DWLIYKTTDH DATA SEQUENCE YQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.037 176.094 -0.095 0.000 1.182 3 V CA 0.000 62.237 62.300 -0.104 0.000 1.235 3 V CB 0.000 31.743 31.823 -0.133 0.000 1.184 4 I N 3.099 123.599 120.570 -0.116 0.000 2.307 4 I HA 0.461 4.631 4.170 0.000 0.000 0.287 4 I C 0.144 176.240 176.117 -0.035 0.000 1.054 4 I CA -0.306 60.945 61.300 -0.081 0.000 1.218 4 I CB 1.094 39.012 38.000 -0.137 0.000 1.398 4 I HN 0.817 nan 8.210 nan 0.000 0.475 5 N N 3.223 121.903 118.700 -0.033 0.000 2.217 5 N HA 0.013 4.753 4.740 0.000 0.000 0.239 5 N C -0.043 175.425 175.510 -0.070 0.000 1.330 5 N CA -0.374 52.669 53.050 -0.012 0.000 0.838 5 N CB 0.230 38.669 38.487 -0.081 0.000 1.287 5 N HN 0.492 nan 8.380 nan 0.000 0.498 6 T N -3.084 111.436 114.554 -0.057 0.000 2.927 6 T HA 0.455 4.806 4.350 0.000 0.000 0.281 6 T C 0.986 175.646 174.700 -0.067 0.000 0.998 6 T CA -0.572 61.479 62.100 -0.083 0.000 1.019 6 T CB 0.692 69.564 68.868 0.006 0.000 1.061 6 T HN -0.144 nan 8.240 nan 0.000 0.518 7 F N 0.826 120.804 119.950 0.045 0.000 2.065 7 F HA -0.099 4.428 4.527 0.000 0.000 0.298 7 F C 2.449 178.277 175.800 0.047 0.000 1.112 7 F CA 1.854 59.882 58.000 0.046 0.000 1.212 7 F CB -0.537 38.483 39.000 0.034 0.000 0.975 7 F HN 0.631 nan 8.300 nan 0.000 0.476 8 D N -0.452 120.088 120.400 0.233 0.000 2.097 8 D HA -0.106 4.535 4.640 0.000 0.000 0.197 8 D C 2.508 178.876 176.300 0.114 0.000 0.984 8 D CA 1.514 55.602 54.000 0.146 0.000 0.826 8 D CB -0.889 39.978 40.800 0.111 0.000 0.973 8 D HN 0.353 nan 8.370 nan 0.000 0.460 9 G N 0.958 109.815 108.800 0.094 0.000 2.446 9 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 9 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 9 G C 1.879 176.840 174.900 0.102 0.000 1.168 9 G CA 0.799 45.950 45.100 0.086 0.000 0.771 9 G HN 0.221 nan 8.290 nan 0.000 0.551 10 V N 1.443 121.398 119.914 0.069 0.000 2.453 10 V HA -0.043 4.077 4.120 0.000 0.000 0.247 10 V C 3.273 179.415 176.094 0.080 0.000 1.048 10 V CA 1.755 64.078 62.300 0.038 0.000 1.049 10 V CB -0.720 31.087 31.823 -0.026 0.000 0.672 10 V HN 0.492 nan 8.190 nan 0.000 0.457 11 A N 0.242 123.130 122.820 0.114 0.000 1.851 11 A HA -0.278 4.042 4.320 0.000 0.000 0.216 11 A C 2.039 179.682 177.584 0.099 0.000 1.195 11 A CA 2.210 54.322 52.037 0.125 0.000 0.622 11 A CB -0.772 18.313 19.000 0.143 0.000 0.831 11 A HN 0.499 nan 8.150 nan 0.000 0.444 12 D N -1.855 118.604 120.400 0.098 0.000 2.123 12 D HA -0.163 4.477 4.640 0.000 0.000 0.196 12 D C 1.709 178.060 176.300 0.084 0.000 0.992 12 D CA 1.544 55.586 54.000 0.070 0.000 0.833 12 D CB -0.447 40.397 40.800 0.074 0.000 0.954 12 D HN 0.567 nan 8.370 nan 0.000 0.455 13 Y N 1.043 121.356 120.300 0.022 0.000 2.181 13 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 13 Y C 2.261 178.158 175.900 -0.005 0.000 1.146 13 Y CA 1.227 59.356 58.100 0.049 0.000 1.164 13 Y CB -0.368 38.051 38.460 -0.068 0.000 0.982 13 Y HN -0.069 nan 8.280 nan 0.000 0.515 14 L N -0.259 121.034 121.223 0.117 0.000 2.083 14 L HA -0.267 4.073 4.340 0.000 0.000 0.209 14 L C 2.511 179.173 176.870 -0.347 0.000 1.083 14 L CA 1.469 56.274 54.840 -0.058 0.000 0.752 14 L CB -0.536 41.506 42.059 -0.028 0.000 0.899 14 L HN 0.282 nan 8.230 nan 0.000 0.433 15 Q N -0.951 118.712 119.800 -0.229 0.000 2.226 15 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 15 Q C 1.911 177.571 176.000 -0.568 0.000 0.975 15 Q CA 1.808 57.430 55.803 -0.301 0.000 0.866 15 Q CB -0.011 28.674 28.738 -0.088 0.000 0.915 15 Q HN 0.564 nan 8.270 nan 0.000 0.440 16 T N -0.421 113.787 114.554 -0.575 0.000 3.000 16 T HA -0.062 4.289 4.350 0.000 0.000 0.233 16 T C 1.435 175.477 174.700 -1.096 0.000 1.036 16 T CA 0.774 62.417 62.100 -0.762 0.000 1.333 16 T CB -0.630 67.836 68.868 -0.669 0.000 1.048 16 T HN 0.229 nan 8.240 nan 0.000 0.425 17 Y N 0.926 120.748 120.300 -0.796 0.000 2.421 17 Y HA 0.012 4.562 4.550 0.001 0.000 0.292 17 Y C 1.060 176.694 175.900 -0.444 0.000 1.136 17 Y CA 0.749 58.493 58.100 -0.593 0.000 1.255 17 Y CB -0.949 37.125 38.460 -0.643 0.000 0.991 17 Y HN 0.529 nan 8.280 nan 0.000 0.552 18 H N -0.569 118.305 119.070 -0.326 0.000 2.903 18 H HA -0.181 4.375 4.556 0.000 0.000 0.285 18 H C -0.138 175.191 175.328 0.000 0.000 1.231 18 H CA 0.668 56.393 56.048 -0.539 0.000 1.135 18 H CB -1.645 27.877 29.762 -0.400 0.000 1.328 18 H HN 0.477 nan 8.280 nan 0.000 0.388 19 K N -0.807 119.673 120.400 0.134 0.000 2.615 19 K HA 0.573 4.893 4.320 0.000 0.000 0.291 19 K C -1.086 175.617 176.600 0.171 0.000 1.017 19 K CA -1.133 55.284 56.287 0.217 0.000 0.882 19 K CB 1.764 34.399 32.500 0.225 0.000 1.522 19 K HN -0.003 nan 8.250 nan 0.000 0.412 20 L N 1.332 122.581 121.223 0.042 0.000 2.453 20 L HA 0.394 4.734 4.340 0.000 0.000 0.261 20 L C -2.011 174.770 176.870 -0.149 0.000 1.179 20 L CA -1.954 52.801 54.840 -0.142 0.000 0.813 20 L CB 0.583 42.498 42.059 -0.241 0.000 1.110 20 L HN 0.571 nan 8.230 nan 0.000 0.466 21 P HA 0.112 nan 4.420 nan 0.000 0.272 21 P C 0.152 177.366 177.300 -0.142 0.000 1.240 21 P CA -0.054 62.650 63.100 -0.661 0.000 0.791 21 P CB 0.277 31.428 31.700 -0.916 0.000 0.978 22 D N 0.832 121.148 120.400 -0.140 0.000 2.357 22 D HA -0.185 4.455 4.640 0.000 0.000 0.216 22 D C 0.999 177.257 176.300 -0.071 0.000 0.973 22 D CA 1.215 55.178 54.000 -0.062 0.000 0.912 22 D CB -0.919 nan 40.800 nan 0.000 0.900 22 D HN 0.541 nan 8.370 nan 0.000 0.501 23 N N -1.189 117.435 118.700 -0.126 0.000 2.383 23 N HA 0.054 4.794 4.740 0.000 0.000 0.192 23 N C -0.727 174.559 175.510 -0.373 0.000 1.141 23 N CA -0.195 52.709 53.050 -0.244 0.000 0.851 23 N CB -0.189 38.104 38.487 -0.322 0.000 0.976 23 N HN 0.476 nan 8.380 nan 0.000 0.465 24 Y N 1.208 121.451 120.300 -0.095 0.000 2.387 24 Y HA 0.557 5.107 4.550 0.001 0.000 0.330 24 Y C 0.606 176.472 175.900 -0.057 0.000 1.133 24 Y CA -1.083 56.972 58.100 -0.075 0.000 1.152 24 Y CB 1.507 39.935 38.460 -0.053 0.000 1.215 24 Y HN -0.043 nan 8.280 nan 0.000 0.466 25 I N -1.007 119.603 120.570 0.067 0.000 2.769 25 I HA 0.662 4.832 4.170 0.000 0.000 0.298 25 I C -0.275 175.861 176.117 0.031 0.000 1.128 25 I CA -1.095 60.220 61.300 0.024 0.000 1.031 25 I CB 2.238 40.212 38.000 -0.043 0.000 1.235 25 I HN 0.559 nan 8.210 nan 0.000 0.423 26 T N 0.358 114.940 114.554 0.047 0.000 2.816 26 T HA 0.360 4.710 4.350 0.000 0.000 0.282 26 T C 0.765 175.488 174.700 0.038 0.000 0.993 26 T CA -0.500 61.636 62.100 0.059 0.000 0.994 26 T CB 1.507 70.421 68.868 0.078 0.000 1.025 26 T HN 0.793 nan 8.240 nan 0.000 0.529 27 K N 0.426 120.870 120.400 0.074 0.000 2.063 27 K HA -0.131 4.189 4.320 0.000 0.000 0.208 27 K C 2.789 179.513 176.600 0.207 0.000 1.048 27 K CA 1.682 58.063 56.287 0.156 0.000 0.928 27 K CB -0.404 32.249 32.500 0.254 0.000 0.713 27 K HN 0.791 nan 8.250 nan 0.000 0.442 28 S N 1.172 116.958 115.700 0.143 0.000 2.368 28 S HA -0.186 4.284 4.470 0.000 0.000 0.225 28 S C 1.811 176.476 174.600 0.109 0.000 1.030 28 S CA 1.216 59.488 58.200 0.120 0.000 0.999 28 S CB -0.296 62.956 63.200 0.086 0.000 0.844 28 S HN 0.312 nan 8.310 nan 0.000 0.459 29 E N 1.893 122.144 120.200 0.085 0.000 2.077 29 E HA -0.037 4.313 4.350 0.000 0.000 0.193 29 E C 2.497 179.142 176.600 0.075 0.000 0.989 29 E CA 1.049 57.488 56.400 0.065 0.000 0.800 29 E CB -0.464 29.262 29.700 0.043 0.000 0.746 29 E HN 0.720 nan 8.360 nan 0.000 0.452 30 A N 1.346 124.215 122.820 0.082 0.000 1.902 30 A HA -0.254 4.066 4.320 0.000 0.000 0.217 30 A C 2.084 179.836 177.584 0.280 0.000 1.181 30 A CA 1.436 53.537 52.037 0.107 0.000 0.623 30 A CB -0.466 18.484 19.000 -0.082 0.000 0.818 30 A HN 0.162 nan 8.150 nan 0.000 0.443 31 Q N -0.719 119.274 119.800 0.320 0.000 2.124 31 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 31 Q C 2.325 178.406 176.000 0.135 0.000 0.977 31 Q CA 1.374 57.322 55.803 0.241 0.000 0.850 31 Q CB -0.375 28.468 28.738 0.175 0.000 0.901 31 Q HN 0.693 nan 8.270 nan 0.000 0.429 32 A N 0.459 123.346 122.820 0.111 0.000 2.015 32 A HA -0.094 4.227 4.320 0.000 0.000 0.219 32 A C 1.797 179.422 177.584 0.069 0.000 1.163 32 A CA 0.895 52.976 52.037 0.073 0.000 0.646 32 A CB -0.322 18.715 19.000 0.061 0.000 0.806 32 A HN 0.296 nan 8.150 nan 0.000 0.448 33 L N -1.483 119.791 121.223 0.086 0.000 2.591 33 L HA 0.247 4.587 4.340 0.000 0.000 0.228 33 L C 1.546 178.467 176.870 0.085 0.000 1.133 33 L CA 0.567 55.450 54.840 0.073 0.000 0.880 33 L CB -0.040 42.056 42.059 0.061 0.000 1.033 33 L HN 0.534 nan 8.230 nan 0.000 0.450 34 G N -1.295 107.566 108.800 0.102 0.000 2.148 34 G HA2 -0.286 3.674 3.960 0.000 0.000 0.203 34 G HA3 -0.286 3.674 3.960 0.000 0.000 0.203 34 G C -0.163 174.814 174.900 0.127 0.000 0.993 34 G CA -0.398 44.753 45.100 0.085 0.000 0.661 34 G HN 0.284 nan 8.290 nan 0.000 0.518 35 W N 1.581 122.874 121.300 -0.012 0.000 2.322 35 W HA 0.490 5.150 4.660 0.000 0.000 0.328 35 W C -0.169 176.342 176.519 -0.014 0.000 1.395 35 W CA -0.346 56.986 57.345 -0.020 0.000 1.267 35 W CB 0.766 30.211 29.460 -0.024 0.000 1.259 35 W HN 0.343 nan 8.180 nan 0.000 0.560 36 V N 9.516 129.135 119.914 -0.491 0.000 2.305 36 V HA 0.298 4.419 4.120 0.000 0.000 0.275 36 V C 1.139 176.790 176.094 -0.739 0.000 1.020 36 V CA -0.181 61.789 62.300 -0.549 0.000 0.811 36 V CB 0.127 31.814 31.823 -0.227 0.000 1.031 36 V HN 0.883 nan 8.190 nan 0.000 0.439 37 A N 3.466 125.606 122.820 -1.133 0.000 1.927 37 A HA -0.181 4.139 4.320 0.000 0.000 0.220 37 A C 2.273 179.808 177.584 -0.082 0.000 1.185 37 A CA 2.692 54.352 52.037 -0.629 0.000 0.639 37 A CB -0.389 18.272 19.000 -0.566 0.000 0.820 37 A HN 0.679 nan 8.150 nan 0.000 0.451 38 S N -0.904 114.760 115.700 -0.060 0.000 2.474 38 S HA -0.061 4.409 4.470 0.000 0.000 0.235 38 S C 1.622 176.344 174.600 0.202 0.000 0.997 38 S CA 1.430 59.712 58.200 0.136 0.000 0.949 38 S CB -0.116 63.101 63.200 0.029 0.000 0.766 38 S HN 0.664 nan 8.310 nan 0.000 0.517 39 K N 0.040 120.434 120.400 -0.009 0.000 2.353 39 K HA 0.217 4.537 4.320 0.000 0.000 0.195 39 K C 0.990 177.359 176.600 -0.385 0.000 1.031 39 K CA 0.330 56.571 56.287 -0.077 0.000 1.079 39 K CB 0.431 32.888 32.500 -0.071 0.000 0.857 39 K HN 0.273 nan 8.250 nan 0.000 0.535 40 G N 3.802 112.220 108.800 -0.637 0.000 2.395 40 G HA2 -0.266 3.694 3.960 0.000 0.000 0.300 40 G HA3 -0.266 3.694 3.960 0.000 0.000 0.300 40 G C 0.129 174.865 174.900 -0.274 0.000 0.998 40 G CA 0.763 45.358 45.100 -0.842 0.000 1.046 40 G HN 0.517 nan 8.290 nan 0.000 0.513 41 N N -0.496 118.197 118.700 -0.011 0.000 2.235 41 N HA 0.161 4.901 4.740 0.000 0.000 0.209 41 N C 1.729 177.343 175.510 0.173 0.000 1.122 41 N CA 0.216 53.306 53.050 0.066 0.000 0.845 41 N CB 0.108 38.621 38.487 0.042 0.000 1.004 41 N HN 0.436 nan 8.380 nan 0.000 0.499 42 L N 0.982 122.352 121.223 0.245 0.000 2.051 42 L HA -0.143 4.197 4.340 0.000 0.000 0.214 42 L C 2.279 179.179 176.870 0.051 0.000 1.076 42 L CA 2.032 56.899 54.840 0.046 0.000 0.758 42 L CB -0.784 41.074 42.059 -0.334 0.000 0.890 42 L HN 0.293 nan 8.230 nan 0.000 0.433 43 A N -1.048 121.829 122.820 0.096 0.000 1.933 43 A HA -0.218 4.103 4.320 0.000 0.000 0.218 43 A C 1.955 179.551 177.584 0.021 0.000 1.175 43 A CA 1.900 53.966 52.037 0.047 0.000 0.628 43 A CB -0.724 18.281 19.000 0.008 0.000 0.814 43 A HN 0.576 nan 8.150 nan 0.000 0.444 44 D N -0.420 119.998 120.400 0.031 0.000 2.149 44 D HA -0.091 4.549 4.640 0.000 0.000 0.201 44 D C 2.103 178.419 176.300 0.027 0.000 0.972 44 D CA 1.808 55.821 54.000 0.022 0.000 0.835 44 D CB -0.335 40.479 40.800 0.023 0.000 0.966 44 D HN 0.503 nan 8.370 nan 0.000 0.476 45 V N -2.012 117.929 119.914 0.045 0.000 3.174 45 V HA 0.472 4.592 4.120 0.000 0.000 0.254 45 V C 0.861 176.968 176.094 0.022 0.000 1.120 45 V CA 0.795 63.123 62.300 0.046 0.000 1.114 45 V CB -0.046 31.830 31.823 0.089 0.000 0.756 45 V HN 0.077 nan 8.190 nan 0.000 0.467 46 A N 1.016 123.837 122.820 0.003 0.000 3.307 46 A HA 0.689 5.009 4.320 0.000 0.000 0.289 46 A C -2.959 174.605 177.584 -0.033 0.000 1.138 46 A CA -1.075 50.947 52.037 -0.025 0.000 0.860 46 A CB 0.070 19.038 19.000 -0.054 0.000 1.318 46 A HN 0.355 nan 8.150 nan 0.000 0.551 47 P HA 0.247 nan 4.420 nan 0.000 0.261 47 P C 1.222 178.493 177.300 -0.048 0.000 1.183 47 P CA 2.251 65.333 63.100 -0.030 0.000 0.761 47 P CB 0.629 32.313 31.700 -0.027 0.000 0.785 48 G N 1.539 110.304 108.800 -0.057 0.000 2.162 48 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 48 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 48 G C 0.134 174.965 174.900 -0.115 0.000 0.976 48 G CA -0.030 45.020 45.100 -0.083 0.000 0.655 48 G HN 0.519 nan 8.290 nan 0.000 0.533 49 K N 0.350 120.686 120.400 -0.106 0.000 2.123 49 K HA 0.768 5.088 4.320 0.000 0.000 0.248 49 K C -0.147 176.341 176.600 -0.188 0.000 0.969 49 K CA -0.364 55.815 56.287 -0.181 0.000 0.882 49 K CB 1.816 34.218 32.500 -0.164 0.000 1.080 49 K HN 0.168 nan 8.250 nan 0.000 0.441 50 S N 0.862 116.344 115.700 -0.363 0.000 2.570 50 S HA 0.467 4.937 4.470 0.000 0.000 0.286 50 S C -0.188 174.216 174.600 -0.326 0.000 1.099 50 S CA -0.871 57.087 58.200 -0.404 0.000 0.913 50 S CB 1.243 64.172 63.200 -0.451 0.000 1.085 50 S HN 0.321 nan 8.310 nan 0.000 0.480 51 I N 2.529 122.921 120.570 -0.296 0.000 2.471 51 I HA 0.540 4.710 4.170 0.000 0.000 0.286 51 I C 0.904 177.121 176.117 0.166 0.000 1.079 51 I CA 0.682 61.889 61.300 -0.154 0.000 1.398 51 I CB -0.073 37.746 38.000 -0.302 0.000 1.403 51 I HN 0.868 nan 8.210 nan 0.000 0.530 52 G N 2.714 111.653 108.800 0.232 0.000 2.579 52 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 52 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 52 G C 0.022 175.021 174.900 0.164 0.000 1.484 52 G CA 0.128 45.366 45.100 0.230 0.000 0.813 52 G HN 0.927 nan 8.290 nan 0.000 0.515 53 G N -0.338 108.565 108.800 0.173 0.000 2.194 53 G HA2 -0.198 3.763 3.960 0.000 0.000 0.236 53 G HA3 -0.198 3.763 3.960 0.000 0.000 0.236 53 G C -0.052 174.929 174.900 0.134 0.000 0.987 53 G CA 0.442 45.660 45.100 0.196 0.000 0.635 53 G HN 0.805 nan 8.290 nan 0.000 0.520 54 D N 1.020 121.491 120.400 0.117 0.000 2.313 54 D HA 0.399 5.039 4.640 0.000 0.000 0.247 54 D C 1.272 177.622 176.300 0.083 0.000 1.094 54 D CA -0.309 53.749 54.000 0.098 0.000 0.925 54 D CB 0.928 41.794 40.800 0.111 0.000 1.188 54 D HN 0.143 nan 8.370 nan 0.000 0.430 55 I N 1.648 122.257 120.570 0.066 0.000 2.683 55 I HA -0.038 4.132 4.170 0.000 0.000 0.286 55 I C 0.317 176.505 176.117 0.118 0.000 1.175 55 I CA 0.124 61.461 61.300 0.062 0.000 1.429 55 I CB -0.328 37.687 38.000 0.024 0.000 1.371 55 I HN 0.207 nan 8.210 nan 0.000 0.569 56 F N 5.462 125.408 119.950 -0.008 0.000 2.415 56 F HA 0.263 4.790 4.527 0.000 0.000 0.348 56 F C 1.291 177.076 175.800 -0.025 0.000 1.119 56 F CA -0.042 57.940 58.000 -0.031 0.000 1.069 56 F CB 1.544 40.524 39.000 -0.034 0.000 1.124 56 F HN 0.480 nan 8.300 nan 0.000 0.472 57 S N 3.171 118.465 115.700 -0.677 0.000 2.371 57 S HA -0.132 4.338 4.470 0.000 0.000 0.224 57 S C 0.811 175.137 174.600 -0.457 0.000 1.029 57 S CA 1.343 59.269 58.200 -0.457 0.000 0.978 57 S CB -0.401 62.578 63.200 -0.368 0.000 0.833 57 S HN 0.857 nan 8.310 nan 0.000 0.466 58 N N -0.511 117.717 118.700 -0.787 0.000 2.815 58 N HA -0.189 4.551 4.740 0.000 0.000 0.249 58 N C 0.636 176.021 175.510 -0.207 0.000 1.114 58 N CA 1.097 53.938 53.050 -0.348 0.000 0.717 58 N CB -1.621 36.786 38.487 -0.134 0.000 1.074 58 N HN 0.385 nan 8.380 nan 0.000 0.555 59 R N -0.326 120.020 120.500 -0.257 0.000 2.193 59 R HA 0.005 4.346 4.340 0.000 0.000 0.229 59 R C 1.828 178.071 176.300 -0.094 0.000 1.110 59 R CA 1.920 57.927 56.100 -0.154 0.000 0.988 59 R CB -0.922 nan 30.300 nan 0.000 0.871 59 R HN 0.542 nan 8.270 nan 0.000 0.458 60 E N -1.040 119.111 120.200 -0.081 0.000 2.474 60 E HA 0.294 4.644 4.350 0.000 0.000 0.195 60 E C 1.314 177.907 176.600 -0.013 0.000 1.039 60 E CA -0.215 56.173 56.400 -0.021 0.000 0.881 60 E CB 0.168 29.886 29.700 0.029 0.000 0.970 60 E HN 1.056 nan 8.360 nan 0.000 0.486 61 G N 2.030 110.804 108.800 -0.043 0.000 2.341 61 G HA2 -0.409 3.551 3.960 0.000 0.000 0.292 61 G HA3 -0.409 3.551 3.960 0.000 0.000 0.292 61 G C 0.716 175.588 174.900 -0.048 0.000 1.021 61 G CA 1.028 46.100 45.100 -0.046 0.000 0.905 61 G HN 0.440 nan 8.290 nan 0.000 0.508 62 K N -1.311 119.062 120.400 -0.046 0.000 2.459 62 K HA 0.327 4.648 4.320 0.000 0.000 0.193 62 K C 0.993 177.453 176.600 -0.234 0.000 1.030 62 K CA 0.366 56.658 56.287 0.009 0.000 1.026 62 K CB 0.241 32.916 32.500 0.292 0.000 0.809 62 K HN 0.465 nan 8.250 nan 0.000 0.504 63 L N 0.894 121.855 121.223 -0.437 0.000 2.370 63 L HA 0.384 4.724 4.340 0.000 0.000 0.266 63 L C -2.499 174.202 176.870 -0.282 0.000 1.002 63 L CA -2.742 51.676 54.840 -0.703 0.000 0.818 63 L CB 1.780 42.998 42.059 -1.402 0.000 1.325 63 L HN -0.255 nan 8.230 nan 0.000 0.418 64 P HA -0.047 nan 4.420 nan 0.000 0.261 64 P C -0.066 177.372 177.300 0.229 0.000 1.173 64 P CA 0.043 63.202 63.100 0.099 0.000 0.760 64 P CB 0.323 32.135 31.700 0.187 0.000 0.783 65 G N 3.537 112.416 108.800 0.131 0.000 2.380 65 G HA2 0.222 4.182 3.960 0.000 0.000 0.242 65 G HA3 0.222 4.182 3.960 0.000 0.000 0.242 65 G C -0.210 174.760 174.900 0.117 0.000 1.298 65 G CA -0.214 44.963 45.100 0.129 0.000 0.878 65 G HN 0.311 nan 8.290 nan 0.000 0.542 66 K N 0.448 120.913 120.400 0.108 0.000 2.439 66 K HA 0.456 4.776 4.320 0.000 0.000 0.260 66 K C 0.196 176.760 176.600 -0.060 0.000 1.032 66 K CA -0.711 55.530 56.287 -0.076 0.000 0.882 66 K CB 1.668 33.934 32.500 -0.390 0.000 1.420 66 K HN 0.656 nan 8.250 nan 0.000 0.455 67 S N -0.811 114.821 115.700 -0.113 0.000 2.585 67 S HA 0.150 4.620 4.470 0.000 0.000 0.273 67 S C 1.505 176.064 174.600 -0.069 0.000 1.339 67 S CA 0.218 58.370 58.200 -0.080 0.000 1.028 67 S CB 0.734 63.878 63.200 -0.093 0.000 0.906 67 S HN 0.757 nan 8.310 nan 0.000 0.528 68 G N 2.136 110.909 108.800 -0.045 0.000 2.873 68 G HA2 -0.334 3.626 3.960 0.000 0.000 0.233 68 G HA3 -0.334 3.626 3.960 0.000 0.000 0.233 68 G C 0.973 175.853 174.900 -0.033 0.000 1.124 68 G CA 1.317 46.396 45.100 -0.035 0.000 0.747 68 G HN 0.825 nan 8.290 nan 0.000 0.644 69 R N -1.327 119.140 120.500 -0.054 0.000 2.816 69 R HA 0.367 4.707 4.340 0.000 0.000 0.382 69 R C 0.759 176.997 176.300 -0.104 0.000 1.140 69 R CA -0.096 55.973 56.100 -0.053 0.000 1.050 69 R CB 0.048 30.323 30.300 -0.042 0.000 1.396 69 R HN 0.280 nan 8.270 nan 0.000 0.583 70 c N -0.261 118.244 118.600 -0.158 0.000 2.735 70 c HA 0.264 4.834 4.570 0.000 0.000 0.271 70 c C 0.100 173.930 174.090 -0.432 0.000 1.281 70 c CA -0.365 55.769 56.329 -0.326 0.000 1.719 70 c CB -0.289 41.963 42.510 -0.429 0.000 2.024 70 c HN 0.599 nan 8.230 nan 0.000 0.566 71 W N 1.957 123.170 121.300 -0.146 0.000 2.433 71 W HA 0.627 5.287 4.660 0.000 0.000 0.315 71 W C 0.389 176.790 176.519 -0.196 0.000 1.087 71 W CA -0.588 56.663 57.345 -0.158 0.000 1.205 71 W CB 0.628 30.078 29.460 -0.017 0.000 1.288 71 W HN 0.003 nan 8.180 nan 0.000 0.504 72 R N 1.655 122.079 120.500 -0.128 0.000 2.867 72 R HA 0.468 4.809 4.340 0.000 0.000 0.268 72 R C -0.800 175.305 176.300 -0.325 0.000 1.014 72 R CA -1.160 54.740 56.100 -0.333 0.000 0.946 72 R CB 2.650 32.541 30.300 -0.680 0.000 1.208 72 R HN 0.588 nan 8.270 nan 0.000 0.477 73 E N 0.338 120.505 120.200 -0.055 0.000 2.392 73 E HA 0.825 5.175 4.350 0.000 0.000 0.269 73 E C -1.573 175.147 176.600 0.200 0.000 0.924 73 E CA -1.266 55.198 56.400 0.107 0.000 0.784 73 E CB 2.276 32.092 29.700 0.194 0.000 1.292 73 E HN 0.561 nan 8.360 nan 0.000 0.447 74 A N 1.549 124.487 122.820 0.197 0.000 2.547 74 A HA 0.468 4.789 4.320 0.000 0.000 0.297 74 A C -1.634 176.033 177.584 0.138 0.000 1.056 74 A CA -0.947 51.155 52.037 0.109 0.000 0.688 74 A CB 1.476 20.359 19.000 -0.196 0.000 1.282 74 A HN 0.615 nan 8.150 nan 0.000 0.400 75 D N 1.197 121.730 120.400 0.222 0.000 2.382 75 D HA 0.479 5.119 4.640 0.000 0.000 0.245 75 D C -0.009 176.368 176.300 0.128 0.000 1.120 75 D CA 0.498 54.577 54.000 0.132 0.000 0.890 75 D CB 0.671 41.498 40.800 0.045 0.000 1.201 75 D HN 0.295 nan 8.370 nan 0.000 0.433 76 I N 2.349 122.892 120.570 -0.046 0.000 2.603 76 I HA 0.198 4.368 4.170 0.000 0.000 0.300 76 I C 0.373 176.387 176.117 -0.172 0.000 1.017 76 I CA -0.617 60.547 61.300 -0.227 0.000 1.098 76 I CB 1.496 39.028 38.000 -0.780 0.000 1.279 76 I HN 0.359 nan 8.210 nan 0.000 0.437 77 N N 2.530 121.137 118.700 -0.154 0.000 2.741 77 N HA -0.293 4.448 4.740 0.000 0.000 0.251 77 N C -0.588 174.901 175.510 -0.034 0.000 1.112 77 N CA 0.777 53.769 53.050 -0.097 0.000 0.750 77 N CB -1.853 36.572 38.487 -0.104 0.000 1.119 77 N HN 0.635 nan 8.380 nan 0.000 0.561 78 Y N 0.759 120.993 120.300 -0.110 0.000 2.308 78 Y HA 0.508 5.058 4.550 0.000 0.000 0.329 78 Y C 1.744 177.581 175.900 -0.106 0.000 1.111 78 Y CA 0.890 58.934 58.100 -0.093 0.000 1.179 78 Y CB 0.915 39.314 38.460 -0.101 0.000 1.201 78 Y HN 0.185 nan 8.280 nan 0.000 0.483 79 T N -0.644 113.324 114.554 -0.978 0.000 3.313 79 T HA 0.345 4.695 4.350 0.000 0.000 0.266 79 T C -0.003 174.167 174.700 -0.882 0.000 0.987 79 T CA 0.466 62.160 62.100 -0.677 0.000 1.086 79 T CB -0.354 68.306 68.868 -0.345 0.000 1.159 79 T HN 0.679 nan 8.240 nan 0.000 0.450 80 S N -0.527 114.619 115.700 -0.924 0.000 2.615 80 S HA 0.709 5.179 4.470 0.000 0.000 0.269 80 S C 0.301 174.761 174.600 -0.233 0.000 1.161 80 S CA -0.154 57.768 58.200 -0.464 0.000 0.817 80 S CB 1.188 64.263 63.200 -0.208 0.000 1.131 80 S HN 1.822 nan 8.310 nan 0.000 0.467 81 G N 0.365 109.163 108.800 -0.002 0.000 2.632 81 G HA2 -0.022 3.938 3.960 0.000 0.000 0.224 81 G HA3 -0.022 3.938 3.960 0.000 0.000 0.224 81 G C -0.622 174.380 174.900 0.169 0.000 1.341 81 G CA -0.356 44.773 45.100 0.048 0.000 0.880 81 G HN 1.081 nan 8.290 nan 0.000 0.566 82 F N 1.607 121.706 119.950 0.248 0.000 2.539 82 F HA 0.432 4.959 4.527 0.000 0.000 0.340 82 F C 1.927 177.928 175.800 0.334 0.000 1.185 82 F CA 0.364 58.524 58.000 0.268 0.000 1.333 82 F CB 0.420 39.529 39.000 0.183 0.000 1.152 82 F HN 0.490 nan 8.300 nan 0.000 0.602 83 R N 1.464 122.239 120.500 0.459 0.000 2.738 83 R HA 0.095 4.435 4.340 0.000 0.000 0.268 83 R C 0.082 176.574 176.300 0.320 0.000 1.062 83 R CA -0.433 55.853 56.100 0.310 0.000 1.158 83 R CB 0.230 30.649 30.300 0.198 0.000 1.046 83 R HN 0.711 nan 8.270 nan 0.000 0.493 84 N N -1.103 117.735 118.700 0.231 0.000 2.681 84 N HA 0.058 4.798 4.740 0.000 0.000 0.311 84 N C 0.078 175.548 175.510 -0.067 0.000 1.303 84 N CA -0.622 52.500 53.050 0.120 0.000 0.926 84 N CB 0.295 38.840 38.487 0.096 0.000 1.136 84 N HN 0.438 nan 8.380 nan 0.000 0.592 85 S N -2.991 112.540 115.700 -0.281 0.000 2.540 85 S HA 0.195 4.665 4.470 0.000 0.000 0.218 85 S C -0.721 173.594 174.600 -0.475 0.000 0.977 85 S CA -0.536 57.190 58.200 -0.791 0.000 0.918 85 S CB -0.497 62.324 63.200 -0.632 0.000 0.806 85 S HN 0.470 nan 8.310 nan 0.000 0.496 86 D N 2.883 123.154 120.400 -0.215 0.000 2.280 86 D HA 0.478 5.119 4.640 0.000 0.000 0.243 86 D C 0.157 176.408 176.300 -0.082 0.000 1.129 86 D CA -0.056 53.907 54.000 -0.062 0.000 0.848 86 D CB 0.756 41.546 40.800 -0.017 0.000 1.107 86 D HN 0.140 nan 8.370 nan 0.000 0.471 87 R N 1.573 122.073 120.500 0.001 0.000 2.740 87 R HA 0.558 4.898 4.340 0.000 0.000 0.273 87 R C -0.709 175.729 176.300 0.230 0.000 0.998 87 R CA -0.857 55.263 56.100 0.033 0.000 0.900 87 R CB 2.337 32.581 30.300 -0.095 0.000 1.223 87 R HN 0.441 nan 8.270 nan 0.000 0.466 88 I N 1.857 122.558 120.570 0.218 0.000 2.441 88 I HA 0.416 4.587 4.170 0.000 0.000 0.295 88 I C -1.213 175.084 176.117 0.300 0.000 0.994 88 I CA -1.042 60.453 61.300 0.324 0.000 1.144 88 I CB 1.298 39.475 38.000 0.294 0.000 1.314 88 I HN 0.409 nan 8.210 nan 0.000 0.445 89 L N 8.390 129.800 121.223 0.311 0.000 2.325 89 L HA 0.449 4.790 4.340 0.000 0.000 0.281 89 L C -1.327 175.864 176.870 0.534 0.000 1.004 89 L CA -0.471 54.501 54.840 0.220 0.000 0.823 89 L CB 1.441 43.394 42.059 -0.177 0.000 1.236 89 L HN 0.493 nan 8.230 nan 0.000 0.415 90 Y N 1.166 121.739 120.300 0.454 0.000 2.391 90 Y HA 0.821 5.371 4.550 0.000 0.000 0.341 90 Y C -0.094 175.893 175.900 0.146 0.000 0.965 90 Y CA -1.231 57.096 58.100 0.378 0.000 1.067 90 Y CB 1.264 39.900 38.460 0.294 0.000 1.199 90 Y HN 0.537 nan 8.280 nan 0.000 0.450 91 S N 0.838 116.420 115.700 -0.196 0.000 2.707 91 S HA 0.258 4.729 4.470 0.000 0.000 0.276 91 S C 0.886 175.023 174.600 -0.771 0.000 1.179 91 S CA -0.251 57.415 58.200 -0.890 0.000 0.992 91 S CB 0.915 63.294 63.200 -1.367 0.000 1.030 91 S HN 1.284 nan 8.310 nan 0.000 0.554 92 c N -0.684 117.446 118.600 -0.783 0.000 2.576 92 c HA 0.282 4.852 4.570 0.000 0.000 0.267 92 c C 1.084 174.639 174.090 -0.891 0.000 1.364 92 c CA 0.079 55.908 56.329 -0.834 0.000 1.723 92 c CB -1.770 40.443 42.510 -0.496 0.000 1.778 92 c HN 0.889 nan 8.230 nan 0.000 0.572 93 D N -2.050 117.937 120.400 -0.688 0.000 2.431 93 D HA 0.024 4.664 4.640 0.000 0.000 0.213 93 D C 0.197 176.424 176.300 -0.121 0.000 1.130 93 D CA -0.609 53.180 54.000 -0.350 0.000 0.834 93 D CB -0.945 39.744 40.800 -0.185 0.000 0.985 93 D HN 0.719 nan 8.370 nan 0.000 0.504 94 W N 0.660 121.966 121.300 0.009 0.000 4.301 94 W HA -0.210 4.450 4.660 0.000 0.000 0.360 94 W C -0.495 176.092 176.519 0.113 0.000 1.371 94 W CA -0.420 56.982 57.345 0.096 0.000 0.781 94 W CB -2.393 27.137 29.460 0.117 0.000 2.488 94 W HN 0.033 nan 8.180 nan 0.000 1.350 95 L N 1.609 122.949 121.223 0.195 0.000 2.331 95 L HA 0.451 4.791 4.340 0.000 0.000 0.278 95 L C 0.897 178.016 176.870 0.416 0.000 1.106 95 L CA -0.409 54.599 54.840 0.279 0.000 0.824 95 L CB 0.353 42.609 42.059 0.327 0.000 1.142 95 L HN -0.028 nan 8.230 nan 0.000 0.443 96 I N 3.224 123.973 120.570 0.298 0.000 2.406 96 I HA 0.361 4.531 4.170 0.000 0.000 0.290 96 I C -0.955 175.224 176.117 0.103 0.000 0.999 96 I CA -0.603 60.891 61.300 0.323 0.000 1.124 96 I CB 1.471 39.627 38.000 0.260 0.000 1.289 96 I HN 0.391 nan 8.210 nan 0.000 0.441 97 Y N 4.658 125.102 120.300 0.240 0.000 2.562 97 Y HA 0.551 5.101 4.550 0.000 0.000 0.343 97 Y C -0.192 175.813 175.900 0.174 0.000 1.025 97 Y CA -0.819 57.370 58.100 0.149 0.000 1.082 97 Y CB 2.228 40.705 38.460 0.029 0.000 1.264 97 Y HN 0.455 nan 8.280 nan 0.000 0.478 98 K N -0.402 120.166 120.400 0.280 0.000 2.385 98 K HA 0.833 5.153 4.320 0.000 0.000 0.248 98 K C -1.391 175.283 176.600 0.124 0.000 0.955 98 K CA -0.877 55.516 56.287 0.175 0.000 0.816 98 K CB 2.454 34.822 32.500 -0.220 0.000 1.250 98 K HN 0.551 nan 8.250 nan 0.000 0.434 99 T N 0.115 114.702 114.554 0.054 0.000 2.952 99 T HA 0.318 4.669 4.350 0.000 0.000 0.305 99 T C -0.323 174.317 174.700 -0.101 0.000 1.064 99 T CA -0.404 61.587 62.100 -0.181 0.000 1.008 99 T CB 1.457 70.024 68.868 -0.502 0.000 1.078 99 T HN 0.792 nan 8.240 nan 0.000 0.459 100 T N -0.005 114.459 114.554 -0.150 0.000 3.200 100 T HA 0.278 4.628 4.350 0.000 0.000 0.284 100 T C 0.075 174.678 174.700 -0.161 0.000 1.009 100 T CA -0.096 61.951 62.100 -0.089 0.000 0.907 100 T CB -0.100 68.748 68.868 -0.034 0.000 1.120 100 T HN 0.621 nan 8.240 nan 0.000 0.534 101 D N -0.262 120.003 120.400 -0.225 0.000 2.760 101 D HA 0.117 4.757 4.640 0.000 0.000 0.314 101 D C -0.119 176.111 176.300 -0.116 0.000 1.464 101 D CA -0.693 53.216 54.000 -0.152 0.000 0.797 101 D CB -1.362 39.371 40.800 -0.111 0.000 1.149 101 D HN 0.495 nan 8.370 nan 0.000 0.455 102 H N -0.061 118.856 119.070 -0.255 0.000 2.819 102 H HA -0.235 4.321 4.556 0.000 0.000 0.323 102 H C -0.452 174.804 175.328 -0.120 0.000 1.243 102 H CA 0.616 56.500 56.048 -0.273 0.000 1.163 102 H CB -2.016 27.739 29.762 -0.012 0.000 1.493 102 H HN 0.235 nan 8.280 nan 0.000 0.434 103 Y N -3.362 116.870 120.300 -0.113 0.000 4.538 103 Y HA -0.424 4.126 4.550 0.000 0.000 0.225 103 Y C 1.739 177.437 175.900 -0.335 0.000 1.074 103 Y CA 1.294 59.238 58.100 -0.260 0.000 1.942 103 Y CB -2.056 36.551 38.460 0.245 0.000 1.618 103 Y HN 0.622 nan 8.280 nan 0.000 0.642 104 Q N 0.135 119.814 119.800 -0.202 0.000 2.062 104 Q HA -0.011 4.329 4.340 0.000 0.000 0.196 104 Q C 1.188 177.048 176.000 -0.232 0.000 0.967 104 Q CA 1.627 57.363 55.803 -0.112 0.000 0.832 104 Q CB 0.229 28.936 28.738 -0.052 0.000 0.899 104 Q HN 0.609 nan 8.270 nan 0.000 0.442 105 T N -2.138 112.155 114.554 -0.435 0.000 2.900 105 T HA 0.631 4.981 4.350 0.000 0.000 0.295 105 T C -0.957 173.375 174.700 -0.615 0.000 1.044 105 T CA -0.823 61.066 62.100 -0.351 0.000 0.995 105 T CB 1.305 70.096 68.868 -0.128 0.000 1.072 105 T HN -0.038 nan 8.240 nan 0.000 0.473 106 F N 1.052 120.998 119.950 -0.006 0.000 2.551 106 F HA 0.736 5.263 4.527 0.000 0.000 0.316 106 F C 0.546 176.416 175.800 0.118 0.000 1.089 106 F CA -0.585 57.431 58.000 0.026 0.000 0.915 106 F CB 2.786 41.751 39.000 -0.057 0.000 1.186 106 F HN 0.962 nan 8.300 nan 0.000 0.456 107 T N -0.885 113.867 114.554 0.329 0.000 2.912 107 T HA 0.402 4.753 4.350 0.000 0.000 0.299 107 T C -0.958 173.782 174.700 0.066 0.000 1.052 107 T CA -1.157 61.060 62.100 0.196 0.000 0.996 107 T CB 1.897 70.790 68.868 0.041 0.000 1.070 107 T HN 0.642 nan 8.240 nan 0.000 0.465 108 K N 1.980 122.272 120.400 -0.181 0.000 2.401 108 K HA 0.318 4.638 4.320 0.000 0.000 0.278 108 K C 0.694 177.118 176.600 -0.293 0.000 1.018 108 K CA -0.229 55.686 56.287 -0.620 0.000 0.981 108 K CB 0.227 32.420 32.500 -0.512 0.000 0.933 108 K HN 0.763 nan 8.250 nan 0.000 0.477 109 I N -0.185 120.232 120.570 -0.256 0.000 4.592 109 I HA 0.286 4.456 4.170 0.000 0.000 0.329 109 I C 0.181 176.265 176.117 -0.054 0.000 1.309 109 I CA -0.615 60.619 61.300 -0.110 0.000 1.243 109 I CB 0.473 38.438 38.000 -0.058 0.000 1.241 109 I HN 0.284 nan 8.210 nan 0.000 0.434 110 R N 0.000 120.464 120.500 -0.060 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.103 56.100 0.006 0.000 0.921 110 R CB 0.000 30.341 30.300 0.069 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535