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 3bpd_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLKGLRRLVL DVLKPHEPKT IVFALKLSEL ENVDGVNIHL SEIDQATENI DATA SEQUENCE KITILGNNLD YEQIKGVIED XGGVIHSVDE VVAGKIIVES V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.203 63.200 0.004 0.000 0.593 1 L N 3.241 124.467 121.223 0.005 0.000 2.334 1 L HA 0.641 4.981 4.340 0.000 0.000 0.286 1 L C 0.022 176.895 176.870 0.006 0.000 1.108 1 L CA 0.827 55.671 54.840 0.006 0.000 0.875 1 L CB -0.623 41.439 42.059 0.005 0.000 1.246 1 L HN 0.936 nan 8.230 nan 0.000 0.439 2 K N 1.757 122.161 120.400 0.007 0.000 2.507 2 K HA 0.979 5.299 4.320 0.000 0.000 0.284 2 K C 0.071 176.676 176.600 0.009 0.000 1.038 2 K CA -0.401 55.890 56.287 0.007 0.000 0.903 2 K CB 0.255 32.758 32.500 0.006 0.000 1.531 2 K HN 0.450 nan 8.250 nan 0.000 0.430 3 G N -0.196 108.609 108.800 0.008 0.000 2.553 3 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 3 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 3 G C -1.033 173.874 174.900 0.011 0.000 1.277 3 G CA -0.300 44.806 45.100 0.010 0.000 0.910 3 G HN 0.637 nan 8.290 nan 0.000 0.576 4 L N 1.594 122.828 121.223 0.017 0.000 2.418 4 L HA 0.292 4.632 4.340 0.000 0.000 0.274 4 L C 1.913 178.799 176.870 0.025 0.000 1.135 4 L CA -0.529 54.324 54.840 0.021 0.000 0.870 4 L CB 0.707 42.787 42.059 0.036 0.000 1.154 4 L HN 0.561 nan 8.230 nan 0.000 0.462 5 R N 2.452 122.964 120.500 0.020 0.000 2.123 5 R HA 0.226 4.566 4.340 0.000 0.000 0.209 5 R C 0.602 176.916 176.300 0.024 0.000 1.078 5 R CA 0.427 56.539 56.100 0.020 0.000 1.028 5 R CB 0.211 30.519 30.300 0.014 0.000 0.939 5 R HN 0.529 nan 8.270 nan 0.000 0.463 6 R N 0.302 120.817 120.500 0.025 0.000 2.651 6 R HA 0.521 4.861 4.340 0.000 0.000 0.278 6 R C -1.493 174.829 176.300 0.037 0.000 1.010 6 R CA -0.431 55.687 56.100 0.029 0.000 0.896 6 R CB 1.473 31.785 30.300 0.020 0.000 1.211 6 R HN -0.065 nan 8.270 nan 0.000 0.456 7 L N 3.397 124.650 121.223 0.050 0.000 2.388 7 L HA 0.619 4.960 4.340 0.000 0.000 0.264 7 L C -1.034 175.872 176.870 0.060 0.000 0.998 7 L CA -1.223 53.656 54.840 0.066 0.000 0.817 7 L CB 2.546 44.673 42.059 0.114 0.000 1.338 7 L HN 0.316 nan 8.230 nan 0.000 0.414 8 V N 4.111 124.059 119.914 0.057 0.000 2.409 8 V HA 0.447 4.567 4.120 0.000 0.000 0.290 8 V C -0.306 175.827 176.094 0.064 0.000 1.017 8 V CA -0.334 61.995 62.300 0.049 0.000 0.841 8 V CB 1.734 33.574 31.823 0.029 0.000 1.003 8 V HN 0.472 nan 8.190 nan 0.000 0.426 9 L N 3.616 124.881 121.223 0.070 0.000 2.322 9 L HA 0.611 4.951 4.340 0.000 0.000 0.281 9 L C -0.369 176.532 176.870 0.052 0.000 1.014 9 L CA -0.629 54.259 54.840 0.080 0.000 0.815 9 L CB 1.901 44.017 42.059 0.095 0.000 1.247 9 L HN 0.516 nan 8.230 nan 0.000 0.421 10 D N 2.928 123.362 120.400 0.057 0.000 2.313 10 D HA 0.424 5.064 4.640 0.000 0.000 0.239 10 D C -0.941 175.357 176.300 -0.004 0.000 1.142 10 D CA -0.063 53.958 54.000 0.035 0.000 0.847 10 D CB 1.377 42.217 40.800 0.067 0.000 1.082 10 D HN 0.113 nan 8.370 nan 0.000 0.480 11 V N 4.162 124.029 119.914 -0.077 0.000 2.823 11 V HA 0.485 4.605 4.120 0.000 0.000 0.312 11 V C -0.441 175.483 176.094 -0.285 0.000 1.072 11 V CA -1.003 61.203 62.300 -0.157 0.000 0.937 11 V CB 1.854 33.618 31.823 -0.098 0.000 1.013 11 V HN 0.544 nan 8.190 nan 0.000 0.430 12 L N 4.582 125.559 121.223 -0.409 0.000 2.334 12 L HA 0.856 5.196 4.340 0.000 0.000 0.276 12 L C -0.526 176.199 176.870 -0.242 0.000 1.014 12 L CA 0.085 54.685 54.840 -0.401 0.000 0.815 12 L CB 1.585 43.261 42.059 -0.638 0.000 1.268 12 L HN 0.870 nan 8.230 nan 0.000 0.428 13 K N 2.751 123.021 120.400 -0.218 0.000 2.607 13 K HA 0.697 5.017 4.320 0.000 0.000 0.287 13 K C -3.076 173.405 176.600 -0.198 0.000 0.996 13 K CA -1.712 54.474 56.287 -0.167 0.000 0.876 13 K CB 1.199 33.553 32.500 -0.244 0.000 1.496 13 K HN 0.178 nan 8.250 nan 0.000 0.415 14 P HA 0.206 nan 4.420 nan 0.000 0.279 14 P C 0.013 177.186 177.300 -0.212 0.000 1.252 14 P CA -0.548 62.423 63.100 -0.215 0.000 0.811 14 P CB 0.356 32.010 31.700 -0.078 0.000 1.035 15 H N -0.544 118.515 119.070 -0.019 0.000 2.394 15 H HA -0.092 4.464 4.556 0.000 0.000 0.297 15 H C 0.302 175.633 175.328 0.005 0.000 1.113 15 H CA 1.411 57.446 56.048 -0.022 0.000 1.277 15 H CB -0.008 29.745 29.762 -0.016 0.000 1.370 15 H HN 0.441 nan 8.280 nan 0.000 0.506 16 E N 1.624 121.895 120.200 0.119 0.000 2.166 16 E HA 0.248 4.598 4.350 0.000 0.000 0.275 16 E C -1.955 174.719 176.600 0.123 0.000 0.941 16 E CA -2.044 54.422 56.400 0.109 0.000 0.784 16 E CB 1.911 31.663 29.700 0.088 0.000 1.115 16 E HN 0.239 nan 8.360 nan 0.000 0.399 17 P HA 0.189 nan 4.420 nan 0.000 0.276 17 P C -0.341 177.085 177.300 0.209 0.000 1.261 17 P CA -0.521 62.684 63.100 0.176 0.000 0.800 17 P CB 1.280 33.070 31.700 0.149 0.000 1.066 18 K N -0.335 120.152 120.400 0.145 0.000 2.344 18 K HA 0.053 4.373 4.320 0.000 0.000 0.260 18 K C 1.662 178.343 176.600 0.135 0.000 0.988 18 K CA 0.495 56.843 56.287 0.101 0.000 0.909 18 K CB -0.216 32.326 32.500 0.069 0.000 0.968 18 K HN 0.500 nan 8.250 nan 0.000 0.505 19 T N -1.875 112.693 114.554 0.022 0.000 2.951 19 T HA -0.102 4.248 4.350 0.000 0.000 0.268 19 T C 1.904 176.665 174.700 0.101 0.000 1.073 19 T CA 1.149 63.235 62.100 -0.023 0.000 1.134 19 T CB -0.591 68.214 68.868 -0.104 0.000 0.884 19 T HN 0.679 nan 8.240 nan 0.000 0.479 20 I N 1.498 122.119 120.570 0.085 0.000 2.361 20 I HA -0.102 4.069 4.170 0.000 0.000 0.251 20 I C 2.614 178.794 176.117 0.105 0.000 1.133 20 I CA 1.259 62.606 61.300 0.078 0.000 1.413 20 I CB -1.149 36.881 38.000 0.050 0.000 1.073 20 I HN 0.234 nan 8.210 nan 0.000 0.424 21 V N -0.970 119.029 119.914 0.141 0.000 2.453 21 V HA -0.169 3.951 4.120 0.000 0.000 0.247 21 V C 2.453 178.609 176.094 0.103 0.000 1.048 21 V CA 1.237 63.594 62.300 0.096 0.000 1.049 21 V CB -1.374 30.489 31.823 0.067 0.000 0.672 21 V HN 0.287 nan 8.190 nan 0.000 0.457 22 F N 1.938 121.881 119.950 -0.012 0.000 2.102 22 F HA 0.049 4.576 4.527 0.000 0.000 0.298 22 F C 2.815 178.608 175.800 -0.012 0.000 1.105 22 F CA 2.067 60.058 58.000 -0.016 0.000 1.239 22 F CB -1.150 37.838 39.000 -0.019 0.000 0.991 22 F HN 0.236 nan 8.300 nan 0.000 0.474 23 A N -0.439 122.508 122.820 0.213 0.000 1.940 23 A HA -0.163 4.157 4.320 0.000 0.000 0.219 23 A C 2.129 179.755 177.584 0.069 0.000 1.176 23 A CA 1.476 53.581 52.037 0.113 0.000 0.631 23 A CB -0.968 18.080 19.000 0.080 0.000 0.814 23 A HN 0.296 nan 8.150 nan 0.000 0.446 24 L N -0.438 120.820 121.223 0.057 0.000 2.023 24 L HA -0.068 4.272 4.340 0.000 0.000 0.205 24 L C 2.271 179.146 176.870 0.009 0.000 1.073 24 L CA 1.839 56.696 54.840 0.027 0.000 0.745 24 L CB -0.718 41.353 42.059 0.021 0.000 0.900 24 L HN 0.183 nan 8.230 nan 0.000 0.435 25 K N -0.334 120.060 120.400 -0.010 0.000 2.063 25 K HA -0.121 4.199 4.320 0.000 0.000 0.208 25 K C 2.182 178.765 176.600 -0.029 0.000 1.048 25 K CA 1.333 57.595 56.287 -0.041 0.000 0.928 25 K CB -0.723 31.716 32.500 -0.102 0.000 0.713 25 K HN 0.312 nan 8.250 nan 0.000 0.442 26 L N 1.340 122.559 121.223 -0.006 0.000 2.141 26 L HA -0.153 4.187 4.340 0.000 0.000 0.209 26 L C 2.423 179.299 176.870 0.010 0.000 1.094 26 L CA 1.387 56.230 54.840 0.005 0.000 0.763 26 L CB -0.493 41.589 42.059 0.038 0.000 0.908 26 L HN 0.210 nan 8.230 nan 0.000 0.437 27 S N -1.089 114.620 115.700 0.015 0.000 2.453 27 S HA -0.137 4.333 4.470 0.000 0.000 0.231 27 S C 1.540 176.143 174.600 0.006 0.000 1.005 27 S CA 0.648 58.857 58.200 0.014 0.000 0.949 27 S CB -0.211 63.000 63.200 0.018 0.000 0.774 27 S HN 0.473 nan 8.310 nan 0.000 0.510 28 E N 0.530 120.730 120.200 -0.001 0.000 2.489 28 E HA 0.257 4.607 4.350 0.000 0.000 0.193 28 E C -0.252 176.343 176.600 -0.008 0.000 1.057 28 E CA -0.225 56.172 56.400 -0.005 0.000 0.866 28 E CB -0.017 29.677 29.700 -0.010 0.000 0.916 28 E HN 0.549 nan 8.360 nan 0.000 0.500 29 L N 1.849 123.068 121.223 -0.007 0.000 2.426 29 L HA 0.081 4.422 4.340 0.000 0.000 0.271 29 L C 0.760 177.629 176.870 -0.001 0.000 1.169 29 L CA -0.076 54.759 54.840 -0.008 0.000 0.836 29 L CB 0.561 42.615 42.059 -0.008 0.000 1.112 29 L HN 0.093 nan 8.230 nan 0.000 0.465 30 E N 2.768 122.967 120.200 -0.002 0.000 2.418 30 E HA -0.074 4.276 4.350 0.000 0.000 0.261 30 E C 0.240 176.844 176.600 0.006 0.000 1.070 30 E CA 0.014 56.415 56.400 0.002 0.000 0.931 30 E CB 0.385 30.086 29.700 0.001 0.000 0.954 30 E HN 0.677 nan 8.360 nan 0.000 0.439 31 N N 0.352 119.057 118.700 0.008 0.000 2.946 31 N HA -0.180 4.560 4.740 0.000 0.000 0.207 31 N C -0.996 174.522 175.510 0.014 0.000 0.906 31 N CA 1.075 54.132 53.050 0.012 0.000 1.035 31 N CB -0.920 37.576 38.487 0.015 0.000 0.998 31 N HN 0.225 nan 8.380 nan 0.000 0.595 32 V N 2.822 122.743 119.914 0.013 0.000 2.368 32 V HA 0.154 4.274 4.120 0.000 0.000 0.266 32 V C 0.937 177.040 176.094 0.014 0.000 1.045 32 V CA -0.187 62.122 62.300 0.015 0.000 0.899 32 V CB 1.489 33.321 31.823 0.015 0.000 1.006 32 V HN 0.066 nan 8.190 nan 0.000 0.470 33 D N 3.611 124.020 120.400 0.015 0.000 2.277 33 D HA 0.178 4.818 4.640 0.000 0.000 0.208 33 D C 0.955 177.264 176.300 0.015 0.000 0.962 33 D CA 1.264 55.272 54.000 0.013 0.000 0.865 33 D CB 0.689 41.497 40.800 0.013 0.000 0.939 33 D HN 0.736 nan 8.370 nan 0.000 0.510 34 G N -0.879 107.932 108.800 0.018 0.000 2.411 34 G HA2 0.427 4.387 3.960 0.000 0.000 0.295 34 G HA3 0.427 4.387 3.960 0.000 0.000 0.295 34 G C -1.783 173.132 174.900 0.025 0.000 1.542 34 G CA -0.633 44.479 45.100 0.020 0.000 0.814 34 G HN -0.053 nan 8.290 nan 0.000 0.557 35 V N 1.240 121.171 119.914 0.029 0.000 2.789 35 V HA 0.684 4.804 4.120 0.000 0.000 0.311 35 V C -0.792 175.324 176.094 0.037 0.000 1.073 35 V CA -1.177 61.144 62.300 0.036 0.000 0.921 35 V CB 2.159 34.008 31.823 0.043 0.000 1.009 35 V HN 0.805 nan 8.190 nan 0.000 0.426 36 N N 3.714 122.438 118.700 0.040 0.000 2.399 36 N HA 0.526 5.266 4.740 0.000 0.000 0.284 36 N C -1.524 174.018 175.510 0.052 0.000 1.025 36 N CA -0.359 52.718 53.050 0.044 0.000 0.885 36 N CB 1.742 40.252 38.487 0.039 0.000 1.339 36 N HN 0.686 nan 8.380 nan 0.000 0.487 37 I N 3.157 123.756 120.570 0.049 0.000 2.354 37 I HA 0.159 4.329 4.170 0.000 0.000 0.286 37 I C -0.372 175.777 176.117 0.052 0.000 1.007 37 I CA -0.806 60.516 61.300 0.037 0.000 1.167 37 I CB 0.952 38.952 38.000 0.001 0.000 1.320 37 I HN 0.521 nan 8.210 nan 0.000 0.458 38 H N 6.570 125.625 119.070 -0.025 0.000 2.467 38 H HA 0.419 4.975 4.556 0.000 0.000 0.326 38 H C -1.037 174.269 175.328 -0.036 0.000 1.094 38 H CA -0.661 55.373 56.048 -0.023 0.000 1.253 38 H CB 1.496 31.249 29.762 -0.015 0.000 1.439 38 H HN 0.465 nan 8.280 nan 0.000 0.479 39 L N 4.777 125.659 121.223 -0.568 0.000 2.325 39 L HA 0.219 4.559 4.340 0.000 0.000 0.284 39 L C 0.545 177.119 176.870 -0.493 0.000 1.089 39 L CA 0.694 55.293 54.840 -0.401 0.000 0.836 39 L CB 0.554 42.454 42.059 -0.266 0.000 1.184 39 L HN 0.793 nan 8.230 nan 0.000 0.444 40 S N 3.249 118.822 115.700 -0.212 0.000 2.356 40 S HA 0.110 4.580 4.470 0.000 0.000 0.219 40 S C 0.315 174.880 174.600 -0.059 0.000 1.036 40 S CA 0.615 58.776 58.200 -0.065 0.000 0.965 40 S CB 0.055 63.268 63.200 0.021 0.000 0.864 40 S HN 0.778 nan 8.310 nan 0.000 0.471 41 E N -0.663 119.499 120.200 -0.063 0.000 2.380 41 E HA 0.385 4.735 4.350 0.000 0.000 0.281 41 E C -1.961 174.620 176.600 -0.032 0.000 0.999 41 E CA -0.427 55.950 56.400 -0.039 0.000 0.800 41 E CB 1.095 30.786 29.700 -0.014 0.000 1.228 41 E HN 0.100 nan 8.360 nan 0.000 0.436 42 I N 3.318 123.883 120.570 -0.008 0.000 2.378 42 I HA 0.349 4.519 4.170 0.000 0.000 0.291 42 I C -0.257 175.893 176.117 0.055 0.000 0.992 42 I CA -0.603 60.719 61.300 0.036 0.000 1.154 42 I CB 1.329 39.354 38.000 0.041 0.000 1.315 42 I HN 0.490 nan 8.210 nan 0.000 0.448 43 D N 3.562 124.014 120.400 0.088 0.000 2.627 43 D HA 0.253 4.893 4.640 0.000 0.000 0.259 43 D C 0.706 177.094 176.300 0.147 0.000 1.164 43 D CA -0.463 53.583 54.000 0.076 0.000 1.087 43 D CB 0.830 41.650 40.800 0.033 0.000 1.217 43 D HN 0.452 nan 8.370 nan 0.000 0.630 44 Q N -0.104 119.758 119.800 0.104 0.000 1.975 44 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 44 Q C 1.237 177.399 176.000 0.270 0.000 0.990 44 Q CA 1.918 57.796 55.803 0.124 0.000 0.845 44 Q CB -0.055 28.722 28.738 0.066 0.000 0.913 44 Q HN 0.411 nan 8.270 nan 0.000 0.420 45 A N -0.553 122.374 122.820 0.178 0.000 2.431 45 A HA 0.166 4.486 4.320 0.000 0.000 0.239 45 A C 0.651 178.075 177.584 -0.266 0.000 1.230 45 A CA 0.139 52.258 52.037 0.137 0.000 0.928 45 A CB 0.838 19.868 19.000 0.050 0.000 1.006 45 A HN 0.258 nan 8.150 nan 0.000 0.520 46 T N -1.073 113.315 114.554 -0.276 0.000 2.858 46 T HA 0.596 4.946 4.350 0.000 0.000 0.285 46 T C -1.440 173.059 174.700 -0.334 0.000 1.052 46 T CA -0.511 61.357 62.100 -0.386 0.000 1.009 46 T CB 1.706 70.476 68.868 -0.164 0.000 1.241 46 T HN 0.295 nan 8.240 nan 0.000 0.542 47 E N 1.086 121.132 120.200 -0.256 0.000 2.335 47 E HA 0.399 4.750 4.350 0.000 0.000 0.280 47 E C -1.830 174.672 176.600 -0.163 0.000 0.918 47 E CA -0.774 55.532 56.400 -0.157 0.000 0.765 47 E CB 1.366 30.975 29.700 -0.152 0.000 1.218 47 E HN 0.513 nan 8.360 nan 0.000 0.425 48 N N 4.260 122.887 118.700 -0.122 0.000 2.407 48 N HA 0.442 5.183 4.740 0.000 0.000 0.277 48 N C -1.070 174.371 175.510 -0.116 0.000 0.995 48 N CA -0.524 52.452 53.050 -0.125 0.000 0.903 48 N CB 0.923 39.365 38.487 -0.074 0.000 1.218 48 N HN 0.564 nan 8.380 nan 0.000 0.487 49 I N -0.883 119.608 120.570 -0.132 0.000 2.892 49 I HA 0.588 4.758 4.170 0.000 0.000 0.306 49 I C -0.644 175.448 176.117 -0.041 0.000 1.078 49 I CA -0.996 60.240 61.300 -0.106 0.000 1.032 49 I CB 2.359 40.258 38.000 -0.169 0.000 1.229 49 I HN 0.271 nan 8.210 nan 0.000 0.435 50 K N 5.742 126.159 120.400 0.028 0.000 2.394 50 K HA 0.588 4.908 4.320 0.000 0.000 0.260 50 K C -1.590 175.043 176.600 0.054 0.000 0.967 50 K CA -0.562 55.761 56.287 0.060 0.000 0.855 50 K CB 1.354 33.924 32.500 0.117 0.000 1.101 50 K HN 0.743 nan 8.250 nan 0.000 0.433 51 I N 3.663 124.254 120.570 0.035 0.000 2.339 51 I HA 0.186 4.356 4.170 0.000 0.000 0.290 51 I C -0.291 175.854 176.117 0.047 0.000 0.994 51 I CA -0.690 60.634 61.300 0.040 0.000 1.191 51 I CB 1.985 40.010 38.000 0.041 0.000 1.343 51 I HN 0.486 nan 8.210 nan 0.000 0.458 52 T N 7.295 121.875 114.554 0.044 0.000 2.758 52 T HA 0.598 4.949 4.350 0.000 0.000 0.285 52 T C -0.121 174.603 174.700 0.040 0.000 0.981 52 T CA -0.316 61.808 62.100 0.039 0.000 0.965 52 T CB 0.919 69.803 68.868 0.027 0.000 0.927 52 T HN 0.278 nan 8.240 nan 0.000 0.448 53 I N 3.877 124.474 120.570 0.044 0.000 2.406 53 I HA 0.488 4.658 4.170 0.000 0.000 0.290 53 I C -0.793 175.346 176.117 0.037 0.000 0.999 53 I CA -1.030 60.295 61.300 0.042 0.000 1.124 53 I CB 1.649 39.679 38.000 0.050 0.000 1.289 53 I HN 0.312 nan 8.210 nan 0.000 0.441 54 L N 5.763 127.003 121.223 0.030 0.000 2.334 54 L HA 1.007 5.347 4.340 0.000 0.000 0.273 54 L C 0.073 176.957 176.870 0.023 0.000 1.013 54 L CA 0.301 55.156 54.840 0.025 0.000 0.816 54 L CB 1.715 43.785 42.059 0.020 0.000 1.278 54 L HN 0.805 nan 8.230 nan 0.000 0.431 55 G N 2.884 111.697 108.800 0.022 0.000 2.360 55 G HA2 0.099 4.060 3.960 0.000 0.000 0.276 55 G HA3 0.099 4.060 3.960 0.000 0.000 0.276 55 G C -1.941 172.970 174.900 0.018 0.000 1.256 55 G CA -0.697 44.414 45.100 0.019 0.000 0.890 55 G HN 0.758 nan 8.290 nan 0.000 0.486 56 N N 0.156 118.867 118.700 0.018 0.000 2.296 56 N HA 0.367 5.107 4.740 0.000 0.000 0.294 56 N C -0.054 175.467 175.510 0.019 0.000 1.033 56 N CA -0.380 52.680 53.050 0.016 0.000 0.839 56 N CB 1.419 39.913 38.487 0.012 0.000 1.395 56 N HN 0.689 nan 8.380 nan 0.000 0.479 57 N N 2.509 121.220 118.700 0.019 0.000 2.669 57 N HA -0.191 4.549 4.740 0.000 0.000 0.266 57 N C -1.206 174.321 175.510 0.028 0.000 1.024 57 N CA 0.493 53.556 53.050 0.021 0.000 0.766 57 N CB -1.062 37.434 38.487 0.016 0.000 0.898 57 N HN 0.509 nan 8.380 nan 0.000 0.548 58 L N 0.119 121.364 121.223 0.037 0.000 2.439 58 L HA 0.186 4.526 4.340 0.000 0.000 0.269 58 L C 0.883 177.792 176.870 0.065 0.000 1.179 58 L CA -0.159 54.710 54.840 0.049 0.000 0.828 58 L CB 0.400 42.495 42.059 0.061 0.000 1.106 58 L HN 0.261 nan 8.230 nan 0.000 0.467 59 D N 0.807 121.245 120.400 0.063 0.000 2.373 59 D HA 0.043 4.683 4.640 0.000 0.000 0.227 59 D C 0.380 176.744 176.300 0.107 0.000 1.091 59 D CA -0.269 53.777 54.000 0.076 0.000 0.840 59 D CB 0.871 41.696 40.800 0.042 0.000 1.060 59 D HN 0.389 nan 8.370 nan 0.000 0.502 60 Y N 4.061 124.367 120.300 0.009 0.000 2.145 60 Y HA -0.160 4.391 4.550 0.000 0.000 0.286 60 Y C 1.782 177.690 175.900 0.012 0.000 1.145 60 Y CA 1.574 59.682 58.100 0.012 0.000 1.148 60 Y CB 0.349 38.817 38.460 0.013 0.000 0.981 60 Y HN 0.425 nan 8.280 nan 0.000 0.507 61 E N 0.282 120.530 120.200 0.080 0.000 2.160 61 E HA -0.299 4.051 4.350 0.000 0.000 0.195 61 E C 2.108 178.660 176.600 -0.079 0.000 0.991 61 E CA 1.522 57.913 56.400 -0.016 0.000 0.810 61 E CB -0.291 29.439 29.700 0.050 0.000 0.742 61 E HN 0.691 nan 8.360 nan 0.000 0.466 62 Q N 0.287 120.057 119.800 -0.050 0.000 2.016 62 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 62 Q C 2.379 178.323 176.000 -0.093 0.000 0.978 62 Q CA 0.969 56.740 55.803 -0.054 0.000 0.833 62 Q CB -0.049 28.674 28.738 -0.024 0.000 0.895 62 Q HN 0.235 nan 8.270 nan 0.000 0.427 63 I N 0.927 121.426 120.570 -0.118 0.000 2.163 63 I HA -0.313 3.857 4.170 0.000 0.000 0.243 63 I C 2.611 178.609 176.117 -0.198 0.000 1.085 63 I CA 1.455 62.673 61.300 -0.136 0.000 1.347 63 I CB -0.335 37.590 38.000 -0.125 0.000 1.044 63 I HN 0.232 nan 8.210 nan 0.000 0.408 64 K N 1.103 121.296 120.400 -0.346 0.000 2.103 64 K HA -0.162 4.158 4.320 0.000 0.000 0.207 64 K C 2.108 178.614 176.600 -0.156 0.000 1.048 64 K CA 1.610 57.707 56.287 -0.317 0.000 0.930 64 K CB -0.347 31.882 32.500 -0.452 0.000 0.716 64 K HN 0.392 nan 8.250 nan 0.000 0.444 65 G N 0.540 109.262 108.800 -0.130 0.000 2.414 65 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 65 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 65 G C 1.486 176.332 174.900 -0.091 0.000 1.188 65 G CA 0.901 45.949 45.100 -0.087 0.000 0.783 65 G HN 0.190 nan 8.290 nan 0.000 0.537 66 V N 1.384 121.237 119.914 -0.101 0.000 2.324 66 V HA -0.238 3.883 4.120 0.000 0.000 0.250 66 V C 2.804 178.797 176.094 -0.169 0.000 1.060 66 V CA 1.793 64.017 62.300 -0.126 0.000 1.042 66 V CB -0.451 31.306 31.823 -0.111 0.000 0.650 66 V HN 0.408 nan 8.190 nan 0.000 0.450 67 I N -0.205 120.302 120.570 -0.106 0.000 2.142 67 I HA -0.236 3.934 4.170 0.000 0.000 0.240 67 I C 2.592 178.696 176.117 -0.021 0.000 1.078 67 I CA 1.806 63.088 61.300 -0.030 0.000 1.343 67 I CB -0.521 37.522 38.000 0.072 0.000 1.046 67 I HN 0.394 nan 8.210 nan 0.000 0.405 68 E N 0.562 120.745 120.200 -0.028 0.000 2.077 68 E HA -0.148 4.202 4.350 0.000 0.000 0.193 68 E C 0.541 177.117 176.600 -0.040 0.000 0.989 68 E CA 0.633 57.024 56.400 -0.014 0.000 0.800 68 E CB -0.157 29.532 29.700 -0.018 0.000 0.746 68 E HN 0.450 nan 8.360 nan 0.000 0.452 72 G N -0.139 108.794 108.800 0.223 0.000 2.606 72 G HA2 0.532 4.492 3.960 0.000 0.000 0.252 72 G HA3 0.532 4.492 3.960 0.000 0.000 0.252 72 G C -0.708 174.243 174.900 0.084 0.000 1.206 72 G CA 0.029 45.250 45.100 0.202 0.000 0.861 72 G HN 0.779 nan 8.290 nan 0.000 0.561 73 V N 0.836 120.767 119.914 0.028 0.000 2.808 73 V HA 0.304 4.424 4.120 0.000 0.000 0.308 73 V C -0.320 175.783 176.094 0.016 0.000 1.099 73 V CA -0.574 61.748 62.300 0.037 0.000 0.920 73 V CB 2.091 33.956 31.823 0.071 0.000 1.014 73 V HN 0.662 nan 8.190 nan 0.000 0.425 74 I N 3.563 124.176 120.570 0.073 0.000 2.291 74 I HA 0.321 4.491 4.170 0.000 0.000 0.292 74 I C 1.223 177.458 176.117 0.198 0.000 1.064 74 I CA -0.154 61.202 61.300 0.094 0.000 1.269 74 I CB 0.453 38.515 38.000 0.103 0.000 1.418 74 I HN 0.761 nan 8.210 nan 0.000 0.485 75 H N 3.500 122.592 119.070 0.037 0.000 2.436 75 H HA 0.008 4.564 4.556 0.000 0.000 0.294 75 H C 0.649 176.000 175.328 0.039 0.000 1.048 75 H CA 0.416 56.483 56.048 0.031 0.000 1.353 75 H CB 0.517 30.290 29.762 0.018 0.000 1.414 75 H HN 0.661 nan 8.280 nan 0.000 0.536 76 S N -0.500 115.306 115.700 0.176 0.000 2.558 76 S HA 0.205 4.675 4.470 0.000 0.000 0.277 76 S C -1.205 173.457 174.600 0.104 0.000 1.143 76 S CA -1.070 57.199 58.200 0.114 0.000 0.865 76 S CB 1.568 64.820 63.200 0.087 0.000 1.102 76 S HN -0.094 nan 8.310 nan 0.000 0.454 77 V N 3.483 123.447 119.914 0.083 0.000 2.304 77 V HA 0.292 4.412 4.120 0.000 0.000 0.262 77 V C 0.087 176.205 176.094 0.039 0.000 1.061 77 V CA -0.332 62.012 62.300 0.072 0.000 0.872 77 V CB 0.470 32.312 31.823 0.031 0.000 1.077 77 V HN 0.943 nan 8.190 nan 0.000 0.480 78 D N 2.765 123.190 120.400 0.042 0.000 2.224 78 D HA -0.019 4.622 4.640 0.000 0.000 0.205 78 D C 0.847 177.156 176.300 0.015 0.000 0.965 78 D CA 0.958 54.974 54.000 0.026 0.000 0.852 78 D CB 0.628 41.445 40.800 0.028 0.000 0.947 78 D HN 0.727 nan 8.370 nan 0.000 0.494 79 E N -0.302 119.908 120.200 0.017 0.000 2.352 79 E HA 0.437 4.787 4.350 0.000 0.000 0.280 79 E C -1.900 174.705 176.600 0.009 0.000 0.930 79 E CA -0.602 55.804 56.400 0.009 0.000 0.765 79 E CB 2.177 31.882 29.700 0.008 0.000 1.219 79 E HN -0.284 nan 8.360 nan 0.000 0.434 80 V N 3.340 123.254 119.914 -0.001 0.000 2.686 80 V HA 0.458 4.578 4.120 0.000 0.000 0.306 80 V C -0.808 175.284 176.094 -0.003 0.000 1.065 80 V CA -0.806 61.492 62.300 -0.004 0.000 0.894 80 V CB 1.836 33.642 31.823 -0.027 0.000 1.004 80 V HN 0.538 nan 8.190 nan 0.000 0.424 81 V N 3.537 123.453 119.914 0.003 0.000 2.487 81 V HA 0.919 5.039 4.120 0.000 0.000 0.298 81 V C 0.122 176.218 176.094 0.003 0.000 1.028 81 V CA -0.263 62.039 62.300 0.003 0.000 0.860 81 V CB 1.727 33.553 31.823 0.006 0.000 0.991 81 V HN 1.075 nan 8.190 nan 0.000 0.427 82 A N 3.420 126.240 122.820 -0.000 0.000 2.475 82 A HA 1.051 5.371 4.320 0.000 0.000 0.301 82 A C 0.139 177.723 177.584 0.000 0.000 1.059 82 A CA 0.082 52.119 52.037 0.000 0.000 0.710 82 A CB 1.913 20.910 19.000 -0.005 0.000 1.288 82 A HN 2.007 nan 8.150 nan 0.000 0.408 83 G N 0.742 109.544 108.800 0.002 0.000 2.306 83 G HA2 -0.024 3.936 3.960 0.000 0.000 0.262 83 G HA3 -0.024 3.936 3.960 0.000 0.000 0.262 83 G C 0.283 175.185 174.900 0.003 0.000 1.263 83 G CA 0.094 45.195 45.100 0.002 0.000 1.088 83 G HN 0.727 nan 8.290 nan 0.000 0.489 84 K N -0.680 119.722 120.400 0.003 0.000 2.128 84 K HA 0.344 4.664 4.320 0.000 0.000 0.202 84 K C 1.029 177.631 176.600 0.003 0.000 1.050 84 K CA 0.770 57.059 56.287 0.003 0.000 0.966 84 K CB 0.325 32.826 32.500 0.002 0.000 0.759 84 K HN 0.385 nan 8.250 nan 0.000 0.454 85 I N 2.134 122.706 120.570 0.003 0.000 2.460 85 I HA 0.138 4.309 4.170 0.000 0.000 0.298 85 I C -0.181 175.938 176.117 0.003 0.000 0.989 85 I CA -0.963 60.339 61.300 0.002 0.000 1.173 85 I CB 1.635 39.636 38.000 0.001 0.000 1.338 85 I HN -0.042 nan 8.210 nan 0.000 0.456 86 I N 6.540 127.112 120.570 0.003 0.000 2.517 86 I HA 0.112 4.282 4.170 0.000 0.000 0.285 86 I C 0.092 176.210 176.117 0.002 0.000 1.106 86 I CA 0.086 61.388 61.300 0.003 0.000 1.402 86 I CB 0.482 38.485 38.000 0.004 0.000 1.399 86 I HN 0.134 nan 8.210 nan 0.000 0.535 87 V N 6.861 126.776 119.914 0.001 0.000 2.513 87 V HA 0.360 4.480 4.120 0.000 0.000 0.299 87 V C 0.285 176.378 176.094 -0.001 0.000 1.035 87 V CA -0.858 61.441 62.300 -0.000 0.000 0.889 87 V CB 2.103 33.925 31.823 -0.001 0.000 0.988 87 V HN 0.603 nan 8.190 nan 0.000 0.440 88 E N 1.485 121.684 120.200 -0.002 0.000 2.222 88 E HA 0.368 4.718 4.350 0.000 0.000 0.272 88 E C -0.216 176.382 176.600 -0.004 0.000 0.982 88 E CA -0.427 55.971 56.400 -0.003 0.000 0.842 88 E CB 1.946 31.644 29.700 -0.003 0.000 1.144 88 E HN 0.557 nan 8.360 nan 0.000 0.397 89 S N 0.861 116.558 115.700 -0.004 0.000 2.549 89 S HA 0.144 4.614 4.470 0.000 0.000 0.286 89 S C 0.260 174.857 174.600 -0.005 0.000 1.314 89 S CA -0.490 57.707 58.200 -0.005 0.000 1.062 89 S CB 0.277 63.474 63.200 -0.005 0.000 0.865 89 S HN 0.268 nan 8.310 nan 0.000 0.498 90 V N 0.000 119.911 119.914 -0.004 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 90 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556