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 1cyi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLALGAQVF NGNCAACHMG GRNSVMPEKT LDKAALEQYL DGGFKVESII DATA SEQUENCE YQVENGKGAM PAWADRLSEE EIQAVAEYVF KQATDAAWK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N -1.812 118.588 120.400 0.000 0.000 1.874 2 D HA -0.022 4.618 4.640 0.000 0.000 0.411 2 D C 0.922 177.231 176.300 0.016 0.000 1.282 2 D CA 0.580 54.585 54.000 0.007 0.000 1.161 2 D CB -0.538 40.267 40.800 0.009 0.000 2.504 2 D HN 0.150 nan 8.370 nan 0.000 0.334 3 L N 1.132 122.370 121.223 0.025 0.000 2.209 3 L HA 0.520 4.860 4.340 0.000 0.000 0.207 3 L C 2.248 179.125 176.870 0.012 0.000 1.094 3 L CA 1.790 56.665 54.840 0.057 0.000 0.790 3 L CB -0.359 41.742 42.059 0.069 0.000 0.932 3 L HN 0.324 nan 8.230 nan 0.000 0.447 4 A N -1.032 121.780 122.820 -0.013 0.000 1.968 4 A HA -0.127 4.193 4.320 0.000 0.000 0.217 4 A C 2.121 179.657 177.584 -0.081 0.000 1.169 4 A CA 1.399 53.406 52.037 -0.050 0.000 0.638 4 A CB -0.700 18.285 19.000 -0.026 0.000 0.812 4 A HN 0.364 nan 8.150 nan 0.000 0.446 5 L N 0.295 121.488 121.223 -0.050 0.000 2.046 5 L HA -0.009 4.331 4.340 0.000 0.000 0.208 5 L C 2.310 179.136 176.870 -0.074 0.000 1.077 5 L CA 2.389 57.201 54.840 -0.047 0.000 0.747 5 L CB -1.098 40.950 42.059 -0.020 0.000 0.896 5 L HN 0.271 nan 8.230 nan 0.000 0.432 6 G N -1.140 107.617 108.800 -0.072 0.000 2.422 6 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 6 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 6 G C 1.560 176.252 174.900 -0.346 0.000 1.146 6 G CA 0.739 45.791 45.100 -0.080 0.000 0.769 6 G HN 0.645 nan 8.290 nan 0.000 0.547 7 A N -0.156 122.306 122.820 -0.597 0.000 1.968 7 A HA 0.016 4.336 4.320 0.000 0.000 0.217 7 A C 2.229 179.613 177.584 -0.334 0.000 1.169 7 A CA 1.792 53.265 52.037 -0.940 0.000 0.638 7 A CB -0.357 18.246 19.000 -0.661 0.000 0.812 7 A HN 0.424 nan 8.150 nan 0.000 0.446 8 Q N -0.061 119.623 119.800 -0.193 0.000 2.016 8 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 8 Q C 2.058 178.014 176.000 -0.073 0.000 0.978 8 Q CA 2.038 57.785 55.803 -0.093 0.000 0.833 8 Q CB -0.185 28.514 28.738 -0.065 0.000 0.895 8 Q HN 0.419 nan 8.270 nan 0.000 0.427 9 V N 0.842 120.709 119.914 -0.078 0.000 2.343 9 V HA -0.253 3.867 4.120 0.000 0.000 0.247 9 V C 2.093 178.129 176.094 -0.097 0.000 1.051 9 V CA 1.930 64.183 62.300 -0.079 0.000 1.036 9 V CB -0.806 30.979 31.823 -0.065 0.000 0.654 9 V HN 0.372 nan 8.190 nan 0.000 0.451 10 F N 1.726 121.583 119.950 -0.155 0.000 2.065 10 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 10 F C 2.452 178.232 175.800 -0.033 0.000 1.112 10 F CA 2.172 60.137 58.000 -0.059 0.000 1.212 10 F CB -0.373 38.659 39.000 0.052 0.000 0.975 10 F HN 0.192 nan 8.300 nan 0.000 0.476 11 N N 0.272 119.025 118.700 0.090 0.000 2.120 11 N HA -0.126 4.614 4.740 0.000 0.000 0.188 11 N C 2.065 177.545 175.510 -0.050 0.000 1.024 11 N CA 1.445 54.526 53.050 0.052 0.000 0.852 11 N CB -1.092 37.441 38.487 0.078 0.000 1.003 11 N HN 0.468 nan 8.380 nan 0.000 0.424 12 G N 0.420 109.178 108.800 -0.070 0.000 2.421 12 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 12 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 12 G C 1.393 176.239 174.900 -0.090 0.000 1.143 12 G CA 0.405 45.468 45.100 -0.061 0.000 0.784 12 G HN 0.332 nan 8.290 nan 0.000 0.541 13 N N -1.033 117.544 118.700 -0.204 0.000 2.317 13 N HA 0.014 4.754 4.740 0.000 0.000 0.199 13 N C 1.433 176.698 175.510 -0.408 0.000 1.145 13 N CA 0.310 53.193 53.050 -0.277 0.000 0.882 13 N CB 0.593 38.767 38.487 -0.520 0.000 1.113 13 N HN 0.280 nan 8.380 nan 0.000 0.486 14 C N 0.667 119.634 119.300 -0.556 0.000 2.609 14 C HA 0.377 4.837 4.460 0.000 0.000 0.305 14 C C 2.753 177.422 174.990 -0.535 0.000 1.319 14 C CA -0.139 58.483 59.018 -0.659 0.000 1.793 14 C CB -0.584 26.435 27.740 -1.202 0.000 2.260 14 C HN 0.386 nan 8.230 nan 0.000 0.535 15 A N 1.353 123.889 122.820 -0.474 0.000 2.076 15 A HA 0.059 4.379 4.320 0.000 0.000 0.220 15 A C 2.283 179.818 177.584 -0.082 0.000 1.160 15 A CA 1.862 53.807 52.037 -0.153 0.000 0.653 15 A CB -0.631 18.367 19.000 -0.003 0.000 0.801 15 A HN 0.596 nan 8.150 nan 0.000 0.455 16 A N -1.618 121.140 122.820 -0.104 0.000 1.972 16 A HA -0.129 4.191 4.320 0.000 0.000 0.219 16 A C 1.982 179.506 177.584 -0.100 0.000 1.169 16 A CA 1.826 53.823 52.037 -0.067 0.000 0.635 16 A CB -0.709 18.269 19.000 -0.037 0.000 0.810 16 A HN 0.659 nan 8.150 nan 0.000 0.446 17 C N -2.984 116.200 119.300 -0.192 0.000 3.545 17 C HA 0.314 4.774 4.460 0.000 0.000 0.368 17 C C 1.060 175.808 174.990 -0.403 0.000 1.400 17 C CA -0.309 58.519 59.018 -0.316 0.000 1.848 17 C CB -0.602 26.867 27.740 -0.451 0.000 2.576 17 C HN 0.638 nan 8.230 nan 0.000 0.683 18 H N 0.078 119.116 119.070 -0.053 0.000 2.467 18 H HA 0.281 4.837 4.556 0.000 0.000 0.275 18 H C 0.283 175.648 175.328 0.062 0.000 1.131 18 H CA -0.359 55.682 56.048 -0.013 0.000 0.989 18 H CB -0.117 29.682 29.762 0.061 0.000 1.696 18 H HN 0.306 nan 8.280 nan 0.000 0.574 19 M N 0.835 120.508 119.600 0.123 0.000 2.408 19 M HA 0.155 4.635 4.480 0.000 0.000 0.363 19 M C 1.229 177.588 176.300 0.098 0.000 1.636 19 M CA 0.839 56.220 55.300 0.136 0.000 1.029 19 M CB -0.228 32.413 32.600 0.068 0.000 2.068 19 M HN 0.569 nan 8.290 nan 0.000 0.466 20 G N 3.498 112.396 108.800 0.164 0.000 2.179 20 G HA2 -0.115 3.845 3.960 0.000 0.000 0.257 20 G HA3 -0.115 3.845 3.960 0.000 0.000 0.257 20 G C 1.030 175.815 174.900 -0.191 0.000 1.010 20 G CA 0.631 45.804 45.100 0.122 0.000 0.736 20 G HN 2.196 nan 8.290 nan 0.000 0.513 21 G N -1.859 106.544 108.800 -0.661 0.000 2.143 21 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 21 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 21 G C 0.573 175.076 174.900 -0.661 0.000 0.981 21 G CA 1.269 45.468 45.100 -1.501 0.000 0.665 21 G HN 0.977 nan 8.290 nan 0.000 0.528 22 R N -0.726 119.623 120.500 -0.251 0.000 2.603 22 R HA 0.618 4.958 4.340 0.000 0.000 0.231 22 R C -0.239 176.108 176.300 0.077 0.000 1.263 22 R CA -0.743 55.300 56.100 -0.095 0.000 1.102 22 R CB 0.390 30.657 30.300 -0.055 0.000 1.527 22 R HN 0.105 nan 8.270 nan 0.000 0.554 23 N N -0.416 118.315 118.700 0.051 0.000 2.609 23 N HA 0.099 4.839 4.740 0.000 0.000 0.268 23 N C -0.461 175.035 175.510 -0.023 0.000 1.106 23 N CA -0.046 53.047 53.050 0.071 0.000 0.823 23 N CB 1.563 40.105 38.487 0.092 0.000 1.263 23 N HN 0.396 nan 8.380 nan 0.000 0.533 24 S N 1.029 116.690 115.700 -0.066 0.000 2.383 24 S HA -0.084 4.386 4.470 0.000 0.000 0.229 24 S C 1.779 176.345 174.600 -0.057 0.000 1.030 24 S CA 0.971 59.135 58.200 -0.060 0.000 1.002 24 S CB 0.280 63.439 63.200 -0.069 0.000 0.829 24 S HN 0.428 nan 8.310 nan 0.000 0.467 25 V N 0.328 120.199 119.914 -0.071 0.000 2.535 25 V HA 0.202 4.322 4.120 0.000 0.000 0.246 25 V C 0.936 177.004 176.094 -0.044 0.000 1.045 25 V CA 0.994 63.261 62.300 -0.055 0.000 1.058 25 V CB -0.137 31.650 31.823 -0.059 0.000 0.689 25 V HN 0.419 nan 8.190 nan 0.000 0.461 26 M N -0.440 119.133 119.600 -0.044 0.000 1.986 26 M HA 0.302 4.782 4.480 0.000 0.000 0.247 26 M C -2.180 174.081 176.300 -0.064 0.000 0.851 26 M CA -1.748 53.519 55.300 -0.056 0.000 0.785 26 M CB 1.509 34.073 32.600 -0.060 0.000 1.554 26 M HN 0.045 nan 8.290 nan 0.000 0.361 27 P HA -0.264 nan 4.420 nan 0.000 0.220 27 P C 1.056 178.318 177.300 -0.063 0.000 1.155 27 P CA 1.859 64.931 63.100 -0.048 0.000 0.880 27 P CB 0.089 31.767 31.700 -0.038 0.000 0.790 28 E N -0.247 119.890 120.200 -0.106 0.000 2.106 28 E HA -0.133 4.217 4.350 0.000 0.000 0.192 28 E C 0.539 176.998 176.600 -0.236 0.000 0.984 28 E CA 0.911 57.219 56.400 -0.152 0.000 0.806 28 E CB -0.782 28.796 29.700 -0.203 0.000 0.750 28 E HN 0.236 nan 8.360 nan 0.000 0.458 29 K N 2.530 122.759 120.400 -0.285 0.000 2.686 29 K HA 0.158 4.478 4.320 0.000 0.000 0.244 29 K C -0.050 176.534 176.600 -0.028 0.000 1.262 29 K CA 0.148 56.306 56.287 -0.214 0.000 1.199 29 K CB -0.392 32.016 32.500 -0.154 0.000 1.428 29 K HN 0.005 nan 8.250 nan 0.000 0.247 30 T N 0.932 115.478 114.554 -0.013 0.000 2.828 30 T HA 0.136 4.486 4.350 0.000 0.000 0.290 30 T C 1.201 175.848 174.700 -0.088 0.000 1.019 30 T CA -0.432 61.642 62.100 -0.043 0.000 1.031 30 T CB 0.598 69.444 68.868 -0.038 0.000 1.001 30 T HN 0.129 nan 8.240 nan 0.000 0.531 31 L N 1.709 122.784 121.223 -0.247 0.000 2.592 31 L HA 0.236 4.576 4.340 0.000 0.000 0.227 31 L C 0.557 177.387 176.870 -0.066 0.000 1.127 31 L CA 0.336 55.026 54.840 -0.250 0.000 0.884 31 L CB -0.968 40.770 42.059 -0.535 0.000 1.065 31 L HN 0.674 nan 8.230 nan 0.000 0.457 32 D N -2.301 118.052 120.400 -0.078 0.000 2.329 32 D HA 0.048 4.688 4.640 0.000 0.000 0.246 32 D C 1.230 177.463 176.300 -0.113 0.000 1.111 32 D CA -0.498 53.529 54.000 0.044 0.000 0.941 32 D CB 0.874 41.703 40.800 0.049 0.000 1.169 32 D HN -0.137 nan 8.370 nan 0.000 0.441 33 K N 0.522 120.756 120.400 -0.277 0.000 2.052 33 K HA -0.340 3.981 4.320 0.000 0.000 0.215 33 K C 1.941 178.271 176.600 -0.450 0.000 1.053 33 K CA 1.834 57.727 56.287 -0.657 0.000 0.934 33 K CB -0.493 31.585 32.500 -0.704 0.000 0.717 33 K HN 0.570 nan 8.250 nan 0.000 0.450 34 A N 0.664 123.335 122.820 -0.248 0.000 1.902 34 A HA -0.121 4.199 4.320 0.000 0.000 0.217 34 A C 2.303 179.808 177.584 -0.132 0.000 1.181 34 A CA 2.025 53.961 52.037 -0.169 0.000 0.623 34 A CB -0.775 18.162 19.000 -0.105 0.000 0.818 34 A HN 0.528 nan 8.150 nan 0.000 0.443 35 A N -0.837 121.950 122.820 -0.055 0.000 1.898 35 A HA 0.028 4.348 4.320 0.000 0.000 0.216 35 A C 2.008 179.636 177.584 0.072 0.000 1.181 35 A CA 1.621 53.710 52.037 0.087 0.000 0.620 35 A CB -0.509 18.600 19.000 0.181 0.000 0.819 35 A HN 0.386 nan 8.150 nan 0.000 0.442 36 L N 0.743 121.975 121.223 0.014 0.000 2.046 36 L HA -0.196 4.144 4.340 0.000 0.000 0.208 36 L C 2.623 179.528 176.870 0.058 0.000 1.077 36 L CA 2.413 57.301 54.840 0.081 0.000 0.747 36 L CB -0.950 41.176 42.059 0.112 0.000 0.896 36 L HN 0.767 nan 8.230 nan 0.000 0.432 37 E N -1.580 118.592 120.200 -0.046 0.000 2.268 37 E HA -0.266 4.084 4.350 0.000 0.000 0.195 37 E C 1.956 178.494 176.600 -0.103 0.000 0.995 37 E CA 0.868 57.257 56.400 -0.018 0.000 0.836 37 E CB -0.144 29.529 29.700 -0.046 0.000 0.763 37 E HN 0.401 nan 8.360 nan 0.000 0.491 38 Q N 0.184 119.835 119.800 -0.248 0.000 2.134 38 Q HA -0.048 4.292 4.340 0.000 0.000 0.195 38 Q C 0.970 176.652 176.000 -0.530 0.000 0.958 38 Q CA 1.472 56.982 55.803 -0.488 0.000 0.840 38 Q CB -0.085 28.151 28.738 -0.837 0.000 0.918 38 Q HN 0.462 nan 8.270 nan 0.000 0.467 39 Y N -1.045 119.275 120.300 0.035 0.000 2.507 39 Y HA 0.280 4.830 4.550 -0.000 0.000 0.263 39 Y C 0.175 176.114 175.900 0.066 0.000 1.093 39 Y CA -0.757 57.371 58.100 0.045 0.000 1.285 39 Y CB 0.286 38.771 38.460 0.041 0.000 1.115 39 Y HN 0.035 nan 8.280 nan 0.000 0.533 40 L N 1.806 123.137 121.223 0.181 0.000 2.360 40 L HA 0.212 4.552 4.340 0.000 0.000 0.276 40 L C -0.509 176.436 176.870 0.125 0.000 1.121 40 L CA -0.447 54.496 54.840 0.173 0.000 0.845 40 L CB 0.154 42.330 42.059 0.195 0.000 1.143 40 L HN -0.009 nan 8.230 nan 0.000 0.452 41 D N 4.315 124.787 120.400 0.119 0.000 2.412 41 D HA 0.381 5.021 4.640 0.000 0.000 0.257 41 D C 1.084 177.409 176.300 0.042 0.000 1.217 41 D CA 1.515 55.557 54.000 0.070 0.000 0.897 41 D CB 0.709 41.547 40.800 0.064 0.000 1.132 41 D HN 0.835 nan 8.370 nan 0.000 0.493 42 G N 1.646 110.460 108.800 0.023 0.000 2.195 42 G HA2 -0.002 3.958 3.960 0.000 0.000 0.246 42 G HA3 -0.002 3.958 3.960 0.000 0.000 0.246 42 G C 0.764 175.693 174.900 0.048 0.000 0.984 42 G CA 0.106 45.213 45.100 0.011 0.000 0.633 42 G HN 1.328 nan 8.290 nan 0.000 0.525 43 G N -0.986 107.863 108.800 0.081 0.000 2.698 43 G HA2 0.207 4.167 3.960 0.000 0.000 0.225 43 G HA3 0.207 4.167 3.960 0.000 0.000 0.225 43 G C -0.248 174.782 174.900 0.217 0.000 1.345 43 G CA 0.085 45.260 45.100 0.124 0.000 0.871 43 G HN 1.703 nan 8.290 nan 0.000 0.540 44 F N 2.834 122.831 119.950 0.078 0.000 2.464 44 F HA 0.602 5.129 4.527 0.000 0.000 0.353 44 F C 0.825 176.785 175.800 0.265 0.000 1.191 44 F CA 0.006 58.086 58.000 0.133 0.000 1.147 44 F CB -0.381 38.653 39.000 0.055 0.000 1.294 44 F HN 0.689 nan 8.300 nan 0.000 0.583 45 K N 2.847 123.251 120.400 0.006 0.000 2.562 45 K HA 0.418 4.738 4.320 0.000 0.000 0.267 45 K C -0.548 175.970 176.600 -0.137 0.000 0.938 45 K CA -0.943 55.289 56.287 -0.090 0.000 0.840 45 K CB 1.315 33.775 32.500 -0.067 0.000 1.390 45 K HN 0.032 nan 8.250 nan 0.000 0.428 46 V N 0.689 120.310 119.914 -0.489 0.000 2.380 46 V HA -0.276 3.844 4.120 0.000 0.000 0.251 46 V C 2.530 178.554 176.094 -0.117 0.000 1.063 46 V CA 2.587 64.675 62.300 -0.352 0.000 1.055 46 V CB -0.422 31.055 31.823 -0.577 0.000 0.657 46 V HN 0.904 nan 8.190 nan 0.000 0.455 47 E N -0.561 119.574 120.200 -0.108 0.000 2.204 47 E HA -0.188 4.162 4.350 0.000 0.000 0.194 47 E C 2.308 178.944 176.600 0.060 0.000 0.989 47 E CA 1.505 57.895 56.400 -0.017 0.000 0.824 47 E CB -0.252 29.429 29.700 -0.031 0.000 0.756 47 E HN 0.833 nan 8.360 nan 0.000 0.477 48 S N -0.184 115.551 115.700 0.058 0.000 2.406 48 S HA 0.092 4.562 4.470 0.000 0.000 0.228 48 S C 1.911 176.616 174.600 0.174 0.000 1.020 48 S CA 1.137 59.404 58.200 0.113 0.000 0.965 48 S CB -0.280 62.983 63.200 0.105 0.000 0.798 48 S HN 0.495 nan 8.310 nan 0.000 0.488 49 I N 1.368 122.031 120.570 0.155 0.000 2.202 49 I HA -0.152 4.018 4.170 0.000 0.000 0.242 49 I C 2.041 178.256 176.117 0.164 0.000 1.091 49 I CA 1.091 62.497 61.300 0.176 0.000 1.368 49 I CB -0.392 37.720 38.000 0.186 0.000 1.058 49 I HN 0.224 nan 8.210 nan 0.000 0.410 50 I N -0.109 120.542 120.570 0.135 0.000 2.118 50 I HA -0.381 3.789 4.170 0.000 0.000 0.241 50 I C 2.635 178.843 176.117 0.151 0.000 1.070 50 I CA 1.878 63.251 61.300 0.122 0.000 1.327 50 I CB -0.498 37.557 38.000 0.092 0.000 1.034 50 I HN 0.201 nan 8.210 nan 0.000 0.405 51 Y N 1.288 121.629 120.300 0.068 0.000 2.165 51 Y HA -0.371 4.179 4.550 -0.000 0.000 0.286 51 Y C 2.752 178.708 175.900 0.094 0.000 1.155 51 Y CA 2.269 60.412 58.100 0.071 0.000 1.164 51 Y CB -0.246 38.248 38.460 0.057 0.000 0.978 51 Y HN 0.212 nan 8.280 nan 0.000 0.513 52 Q N -0.559 119.397 119.800 0.261 0.000 2.119 52 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 52 Q C 2.007 178.105 176.000 0.162 0.000 0.972 52 Q CA 2.038 57.963 55.803 0.204 0.000 0.847 52 Q CB -0.351 28.520 28.738 0.221 0.000 0.903 52 Q HN 0.378 nan 8.270 nan 0.000 0.433 53 V N 1.001 121.015 119.914 0.166 0.000 2.307 53 V HA -0.230 3.890 4.120 0.000 0.000 0.245 53 V C 2.093 178.330 176.094 0.238 0.000 1.045 53 V CA 2.203 64.636 62.300 0.222 0.000 1.024 53 V CB -0.534 31.361 31.823 0.121 0.000 0.651 53 V HN 0.439 nan 8.190 nan 0.000 0.449 54 E N 0.004 120.254 120.200 0.083 0.000 2.077 54 E HA -0.179 4.171 4.350 0.000 0.000 0.193 54 E C 1.970 178.529 176.600 -0.067 0.000 0.989 54 E CA 1.251 57.654 56.400 0.005 0.000 0.800 54 E CB -0.143 29.499 29.700 -0.097 0.000 0.746 54 E HN 0.594 nan 8.360 nan 0.000 0.452 55 N N -0.324 118.278 118.700 -0.164 0.000 2.409 55 N HA 0.015 4.755 4.740 0.000 0.000 0.174 55 N C 0.794 176.279 175.510 -0.042 0.000 1.037 55 N CA 0.795 53.745 53.050 -0.166 0.000 0.898 55 N CB 1.041 39.335 38.487 -0.321 0.000 1.010 55 N HN 0.122 nan 8.380 nan 0.000 0.445 56 G N 1.524 110.347 108.800 0.039 0.000 2.828 56 G HA2 -0.238 3.722 3.960 0.000 0.000 0.463 56 G HA3 -0.238 3.722 3.960 0.000 0.000 0.463 56 G C -0.629 174.319 174.900 0.081 0.000 1.394 56 G CA -0.278 44.870 45.100 0.080 0.000 0.862 56 G HN 0.357 nan 8.290 nan 0.000 0.540 57 K N -0.501 119.949 120.400 0.084 0.000 2.584 57 K HA 0.576 4.896 4.320 0.000 0.000 0.260 57 K C 0.910 177.548 176.600 0.063 0.000 0.949 57 K CA 0.804 57.141 56.287 0.083 0.000 0.888 57 K CB 0.768 33.338 32.500 0.115 0.000 1.330 57 K HN 2.627 nan 8.250 nan 0.000 0.432 58 G N 2.516 111.342 108.800 0.043 0.000 2.629 58 G HA2 -0.421 3.539 3.960 0.000 0.000 0.313 58 G HA3 -0.421 3.539 3.960 0.000 0.000 0.313 58 G C 0.827 175.735 174.900 0.014 0.000 1.217 58 G CA 0.594 45.709 45.100 0.026 0.000 0.994 58 G HN 1.088 nan 8.290 nan 0.000 0.549 59 A N -0.080 122.747 122.820 0.012 0.000 2.235 59 A HA 0.562 4.882 4.320 0.000 0.000 0.208 59 A C 1.370 178.962 177.584 0.013 0.000 1.172 59 A CA 1.645 53.682 52.037 0.001 0.000 0.786 59 A CB -0.196 18.799 19.000 -0.008 0.000 0.804 59 A HN 1.191 nan 8.150 nan 0.000 0.479 60 M N 2.105 121.732 119.600 0.046 0.000 2.108 60 M HA 0.361 4.841 4.480 0.000 0.000 0.354 60 M C -2.559 173.776 176.300 0.057 0.000 1.229 60 M CA -2.347 53.011 55.300 0.097 0.000 1.081 60 M CB 1.492 34.192 32.600 0.167 0.000 1.606 60 M HN -0.063 nan 8.290 nan 0.000 0.467 61 P HA 0.236 nan 4.420 nan 0.000 0.274 61 P C -1.359 175.761 177.300 -0.299 0.000 1.231 61 P CA -0.401 62.572 63.100 -0.212 0.000 0.790 61 P CB 0.742 32.195 31.700 -0.411 0.000 0.951 62 A N 1.545 124.169 122.820 -0.326 0.000 2.331 62 A HA 0.324 4.644 4.320 0.000 0.000 0.283 62 A C -0.186 177.136 177.584 -0.438 0.000 1.142 62 A CA -0.549 51.358 52.037 -0.216 0.000 0.812 62 A CB -0.210 18.713 19.000 -0.129 0.000 1.074 62 A HN 0.638 nan 8.150 nan 0.000 0.497 63 W N 1.743 123.032 121.300 -0.020 0.000 3.008 63 W HA 0.343 5.003 4.660 -0.000 0.000 0.355 63 W C 1.772 178.281 176.519 -0.017 0.000 1.095 63 W CA 0.485 57.822 57.345 -0.013 0.000 1.738 63 W CB 0.248 29.708 29.460 -0.000 0.000 1.091 63 W HN 0.808 nan 8.180 nan 0.000 0.574 64 A N 0.099 122.986 122.820 0.113 0.000 2.019 64 A HA -0.175 4.145 4.320 0.000 0.000 0.219 64 A C 1.499 179.106 177.584 0.039 0.000 1.164 64 A CA 1.881 53.956 52.037 0.062 0.000 0.644 64 A CB -0.272 18.733 19.000 0.008 0.000 0.805 64 A HN 0.064 nan 8.150 nan 0.000 0.449 65 D N -2.308 118.097 120.400 0.009 0.000 2.340 65 D HA 0.143 4.783 4.640 0.000 0.000 0.217 65 D C 1.658 177.964 176.300 0.010 0.000 1.081 65 D CA 0.301 54.297 54.000 -0.006 0.000 0.842 65 D CB 0.527 41.303 40.800 -0.041 0.000 0.934 65 D HN 0.434 nan 8.370 nan 0.000 0.511 66 R N -0.560 119.973 120.500 0.056 0.000 2.428 66 R HA 0.190 4.530 4.340 0.000 0.000 0.193 66 R C -0.106 176.272 176.300 0.131 0.000 0.852 66 R CA 0.402 56.559 56.100 0.094 0.000 1.055 66 R CB 0.056 30.437 30.300 0.135 0.000 1.343 66 R HN -0.129 nan 8.270 nan 0.000 0.655 67 L N 1.132 122.455 121.223 0.166 0.000 2.358 67 L HA 0.502 4.842 4.340 0.000 0.000 0.268 67 L C 0.041 176.959 176.870 0.081 0.000 1.032 67 L CA -0.460 54.455 54.840 0.125 0.000 0.805 67 L CB 1.564 43.707 42.059 0.140 0.000 1.253 67 L HN 0.342 nan 8.230 nan 0.000 0.452 68 S N -0.702 115.031 115.700 0.056 0.000 2.652 68 S HA 0.252 4.722 4.470 0.000 0.000 0.270 68 S C 0.845 175.469 174.600 0.040 0.000 1.243 68 S CA -0.467 57.758 58.200 0.041 0.000 0.999 68 S CB 0.966 64.184 63.200 0.029 0.000 0.973 68 S HN 0.646 nan 8.310 nan 0.000 0.544 69 E N 0.605 120.824 120.200 0.032 0.000 2.085 69 E HA -0.246 4.104 4.350 0.000 0.000 0.194 69 E C 1.864 178.481 176.600 0.027 0.000 0.994 69 E CA 1.630 58.049 56.400 0.031 0.000 0.801 69 E CB -0.198 29.517 29.700 0.024 0.000 0.743 69 E HN 0.912 nan 8.360 nan 0.000 0.453 70 E N 0.849 121.062 120.200 0.022 0.000 2.085 70 E HA -0.225 4.125 4.350 0.000 0.000 0.194 70 E C 1.699 178.311 176.600 0.019 0.000 0.994 70 E CA 1.867 58.277 56.400 0.017 0.000 0.801 70 E CB -0.013 29.695 29.700 0.013 0.000 0.743 70 E HN 0.291 nan 8.360 nan 0.000 0.453 71 E N -0.101 120.112 120.200 0.021 0.000 2.158 71 E HA -0.050 4.300 4.350 0.000 0.000 0.191 71 E C 2.121 178.734 176.600 0.023 0.000 0.982 71 E CA 0.905 57.316 56.400 0.017 0.000 0.823 71 E CB -0.022 29.687 29.700 0.014 0.000 0.766 71 E HN 0.411 nan 8.360 nan 0.000 0.468 72 I N 1.115 121.705 120.570 0.033 0.000 2.315 72 I HA -0.269 3.901 4.170 0.000 0.000 0.248 72 I C 2.319 178.464 176.117 0.047 0.000 1.117 72 I CA 1.114 62.439 61.300 0.042 0.000 1.404 72 I CB -0.151 37.883 38.000 0.057 0.000 1.071 72 I HN 0.127 nan 8.210 nan 0.000 0.419 73 Q N 0.646 120.468 119.800 0.037 0.000 2.046 73 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 73 Q C 2.530 178.554 176.000 0.039 0.000 0.975 73 Q CA 1.669 57.490 55.803 0.029 0.000 0.836 73 Q CB -0.256 28.490 28.738 0.014 0.000 0.896 73 Q HN 0.552 nan 8.270 nan 0.000 0.428 74 A N 0.372 123.215 122.820 0.039 0.000 1.883 74 A HA -0.171 4.149 4.320 0.000 0.000 0.217 74 A C 2.248 179.890 177.584 0.097 0.000 1.186 74 A CA 1.608 53.676 52.037 0.050 0.000 0.624 74 A CB -0.950 18.066 19.000 0.027 0.000 0.822 74 A HN 0.289 nan 8.150 nan 0.000 0.444 75 V N -0.520 119.453 119.914 0.099 0.000 2.667 75 V HA -0.048 4.072 4.120 0.000 0.000 0.252 75 V C 2.715 178.949 176.094 0.234 0.000 1.065 75 V CA 1.840 64.247 62.300 0.178 0.000 1.083 75 V CB -0.493 31.401 31.823 0.119 0.000 0.692 75 V HN 0.602 nan 8.190 nan 0.000 0.468 76 A N -0.614 122.299 122.820 0.155 0.000 1.929 76 A HA -0.136 4.184 4.320 0.000 0.000 0.216 76 A C 2.081 179.763 177.584 0.163 0.000 1.176 76 A CA 1.459 53.589 52.037 0.154 0.000 0.628 76 A CB -0.366 18.691 19.000 0.095 0.000 0.816 76 A HN 0.622 nan 8.150 nan 0.000 0.444 77 E N -1.279 118.995 120.200 0.123 0.000 2.106 77 E HA -0.204 4.146 4.350 0.000 0.000 0.192 77 E C 1.840 178.544 176.600 0.172 0.000 0.984 77 E CA 1.389 57.853 56.400 0.108 0.000 0.806 77 E CB -0.388 29.348 29.700 0.060 0.000 0.750 77 E HN 0.789 nan 8.360 nan 0.000 0.458 78 Y N 2.083 122.417 120.300 0.057 0.000 2.114 78 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 78 Y C 2.339 178.225 175.900 -0.023 0.000 1.143 78 Y CA 1.236 59.335 58.100 -0.003 0.000 1.135 78 Y CB -0.479 37.985 38.460 0.006 0.000 0.980 78 Y HN -0.229 nan 8.280 nan 0.000 0.499 79 V N 0.106 120.060 119.914 0.067 0.000 2.287 79 V HA -0.323 3.797 4.120 0.000 0.000 0.248 79 V C 2.236 178.394 176.094 0.105 0.000 1.053 79 V CA 2.158 64.516 62.300 0.097 0.000 1.027 79 V CB -1.154 30.849 31.823 0.301 0.000 0.646 79 V HN 0.505 nan 8.190 nan 0.000 0.447 80 F N 1.158 121.121 119.950 0.022 0.000 2.126 80 F HA -0.237 4.290 4.527 0.000 0.000 0.299 80 F C 2.421 178.219 175.800 -0.004 0.000 1.096 80 F CA 2.318 60.327 58.000 0.016 0.000 1.255 80 F CB -0.133 38.786 39.000 -0.136 0.000 0.997 80 F HN 0.000 nan 8.300 nan 0.000 0.479 81 K N 0.196 120.611 120.400 0.025 0.000 2.057 81 K HA -0.150 4.170 4.320 0.000 0.000 0.206 81 K C 2.114 178.503 176.600 -0.352 0.000 1.050 81 K CA 1.407 57.624 56.287 -0.116 0.000 0.935 81 K CB -0.427 32.015 32.500 -0.096 0.000 0.715 81 K HN 0.222 nan 8.250 nan 0.000 0.439 82 Q N -0.364 119.047 119.800 -0.647 0.000 2.084 82 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 82 Q C 2.079 177.594 176.000 -0.807 0.000 0.978 82 Q CA 1.692 56.858 55.803 -1.060 0.000 0.844 82 Q CB -0.345 27.131 28.738 -2.104 0.000 0.898 82 Q HN 0.395 nan 8.270 nan 0.000 0.426 83 A N 0.290 122.873 122.820 -0.396 0.000 1.897 83 A HA -0.107 4.213 4.320 0.000 0.000 0.215 83 A C 2.329 179.778 177.584 -0.225 0.000 1.181 83 A CA 1.770 53.720 52.037 -0.146 0.000 0.620 83 A CB -0.663 18.342 19.000 0.008 0.000 0.821 83 A HN 0.373 nan 8.150 nan 0.000 0.443 84 T N 0.388 114.821 114.554 -0.202 0.000 2.708 84 T HA -0.109 4.241 4.350 0.000 0.000 0.266 84 T C 1.236 175.842 174.700 -0.157 0.000 1.037 84 T CA 1.621 63.622 62.100 -0.165 0.000 1.146 84 T CB -0.388 68.379 68.868 -0.169 0.000 0.865 84 T HN 0.414 nan 8.240 nan 0.000 0.435 85 D N 0.813 121.097 120.400 -0.194 0.000 2.347 85 D HA 0.333 4.973 4.640 0.000 0.000 0.215 85 D C 1.176 177.363 176.300 -0.188 0.000 0.976 85 D CA 0.688 54.583 54.000 -0.174 0.000 0.884 85 D CB -0.351 40.333 40.800 -0.192 0.000 0.915 85 D HN 0.400 nan 8.370 nan 0.000 0.526 86 A N -0.032 122.651 122.820 -0.228 0.000 2.791 86 A HA -0.172 4.148 4.320 0.000 0.000 0.292 86 A C 1.408 178.869 177.584 -0.204 0.000 1.487 86 A CA 0.877 52.809 52.037 -0.175 0.000 0.760 86 A CB -1.924 17.020 19.000 -0.093 0.000 1.031 86 A HN 0.329 nan 8.150 nan 0.000 0.503 87 A N -1.121 121.466 122.820 -0.388 0.000 2.370 87 A HA 0.398 4.718 4.320 0.000 0.000 0.238 87 A C 0.372 177.774 177.584 -0.303 0.000 1.289 87 A CA -0.141 51.694 52.037 -0.336 0.000 0.885 87 A CB -0.447 18.322 19.000 -0.386 0.000 0.961 87 A HN 0.898 nan 8.150 nan 0.000 0.499 88 W N 1.070 122.299 121.300 -0.118 0.000 2.397 88 W HA 0.372 5.032 4.660 0.000 0.000 0.327 88 W C 1.130 177.620 176.519 -0.049 0.000 1.421 88 W CA 1.071 58.357 57.345 -0.098 0.000 1.288 88 W CB 0.094 29.498 29.460 -0.094 0.000 1.312 88 W HN 0.736 nan 8.180 nan 0.000 0.559 89 K N 0.000 120.581 120.400 0.302 0.000 2.780 89 K HA 0.000 4.320 4.320 0.000 0.000 0.191 89 K CA 0.000 56.393 56.287 0.176 0.000 0.838 89 K CB 0.000 32.590 32.500 0.150 0.000 1.064 89 K HN 0.000 nan 8.250 nan 0.000 0.543