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 1th7_1_N DATA FIRST_RESID 1 DATA SEQUENCE GAMNFLAETA HKVLAESLNN LVLVKLKGNK EVRGMLRSYD QHMNLVLSDS DATA SEQUENCE EEIQSDGSGK KLGTIVIRGD NVILISPL 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 0.000 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 1 G C 0.000 174.954 174.900 0.089 0.000 0.000 1 G CA 0.000 45.148 45.100 0.080 0.000 0.000 2 A N 2.436 125.309 122.820 0.088 0.000 2.498 2 A HA 0.578 4.901 4.320 0.005 0.000 0.239 2 A C 0.999 178.556 177.584 -0.045 0.000 1.068 2 A CA 0.107 52.118 52.037 -0.042 0.000 0.766 2 A CB -0.002 18.906 19.000 -0.153 0.000 1.003 2 A HN 0.781 nan 8.150 nan 0.000 0.497 3 M N 2.776 122.330 119.600 -0.076 0.000 2.252 3 M HA -0.025 4.458 4.480 0.005 0.000 0.348 3 M C 0.791 177.069 176.300 -0.036 0.000 1.334 3 M CA 0.127 55.395 55.300 -0.054 0.000 1.071 3 M CB -0.029 32.525 32.600 -0.077 0.000 1.763 3 M HN 0.786 nan 8.290 nan 0.000 0.452 4 N N 2.837 121.524 118.700 -0.021 0.000 2.497 4 N HA -0.037 4.706 4.740 0.005 0.000 0.268 4 N C 0.424 175.937 175.510 0.005 0.000 1.171 4 N CA 0.007 53.052 53.050 -0.009 0.000 0.948 4 N CB 0.583 39.039 38.487 -0.052 0.000 1.069 4 N HN 0.617 nan 8.380 nan 0.000 0.460 5 F N 4.652 124.599 119.950 -0.005 0.000 2.269 5 F HA -0.028 4.498 4.527 -0.001 0.000 0.301 5 F C 1.258 177.094 175.800 0.060 0.000 1.082 5 F CA 1.068 59.088 58.000 0.034 0.000 1.360 5 F CB -0.167 38.852 39.000 0.033 0.000 1.041 5 F HN 0.500 nan 8.300 nan 0.000 0.512 6 L N 0.614 121.276 121.223 -0.936 0.000 2.599 6 L HA 0.221 4.564 4.340 0.005 0.000 0.230 6 L C 1.492 178.178 176.870 -0.306 0.000 1.141 6 L CA 0.289 54.641 54.840 -0.814 0.000 0.877 6 L CB -0.644 40.950 42.059 -0.775 0.000 1.009 6 L HN 0.294 nan 8.230 nan 0.000 0.447 7 A N 0.152 122.869 122.820 -0.173 0.000 3.091 7 A HA 0.040 4.363 4.320 0.005 0.000 0.264 7 A C 1.524 179.100 177.584 -0.014 0.000 1.673 7 A CA -0.205 51.785 52.037 -0.078 0.000 1.362 7 A CB -0.340 18.628 19.000 -0.052 0.000 1.137 7 A HN 0.401 nan 8.150 nan 0.000 0.617 8 E N 0.788 120.976 120.200 -0.021 0.000 2.097 8 E HA -0.216 4.137 4.350 0.005 0.000 0.196 8 E C 1.473 178.094 176.600 0.036 0.000 1.000 8 E CA 2.101 58.519 56.400 0.030 0.000 0.804 8 E CB -0.002 29.698 29.700 -0.000 0.000 0.740 8 E HN 0.620 nan 8.360 nan 0.000 0.454 9 T N 0.368 114.927 114.554 0.008 0.000 2.746 9 T HA -0.147 4.206 4.350 0.005 0.000 0.267 9 T C 1.845 176.552 174.700 0.012 0.000 1.039 9 T CA 1.358 63.460 62.100 0.003 0.000 1.142 9 T CB -0.332 68.531 68.868 -0.009 0.000 0.866 9 T HN 0.371 nan 8.240 nan 0.000 0.444 10 A N 0.690 123.519 122.820 0.015 0.000 1.902 10 A HA -0.167 4.156 4.320 0.005 0.000 0.217 10 A C 2.045 179.652 177.584 0.038 0.000 1.181 10 A CA 1.939 53.980 52.037 0.006 0.000 0.623 10 A CB -0.978 18.017 19.000 -0.008 0.000 0.818 10 A HN 0.745 nan 8.150 nan 0.000 0.443 11 H N -0.573 118.477 119.070 -0.034 0.000 2.389 11 H HA -0.034 4.526 4.556 0.006 0.000 0.299 11 H C 2.013 177.316 175.328 -0.041 0.000 1.081 11 H CA 1.301 57.339 56.048 -0.017 0.000 1.345 11 H CB 0.054 29.852 29.762 0.060 0.000 1.393 11 H HN 0.423 nan 8.280 nan 0.000 0.520 12 K N -0.018 120.421 120.400 0.066 0.000 2.097 12 K HA -0.098 4.225 4.320 0.005 0.000 0.206 12 K C 2.138 178.722 176.600 -0.027 0.000 1.049 12 K CA 1.138 57.415 56.287 -0.016 0.000 0.933 12 K CB 0.115 32.604 32.500 -0.019 0.000 0.717 12 K HN 0.136 nan 8.250 nan 0.000 0.442 13 V N 1.922 121.816 119.914 -0.033 0.000 2.343 13 V HA -0.238 3.885 4.120 0.005 0.000 0.247 13 V C 2.200 178.226 176.094 -0.113 0.000 1.051 13 V CA 1.593 63.858 62.300 -0.059 0.000 1.036 13 V CB -0.366 31.424 31.823 -0.055 0.000 0.654 13 V HN 0.282 nan 8.190 nan 0.000 0.451 14 L N -0.118 120.982 121.223 -0.205 0.000 2.109 14 L HA -0.091 4.252 4.340 0.005 0.000 0.207 14 L C 2.729 179.378 176.870 -0.369 0.000 1.086 14 L CA 1.399 55.960 54.840 -0.465 0.000 0.760 14 L CB -0.818 40.649 42.059 -0.987 0.000 0.910 14 L HN 0.356 nan 8.230 nan 0.000 0.437 15 A N 0.121 122.863 122.820 -0.129 0.000 1.933 15 A HA -0.208 4.115 4.320 0.005 0.000 0.218 15 A C 2.138 179.749 177.584 0.046 0.000 1.175 15 A CA 1.585 53.676 52.037 0.090 0.000 0.628 15 A CB -0.373 18.666 19.000 0.064 0.000 0.814 15 A HN 0.458 nan 8.150 nan 0.000 0.444 16 E N -0.154 120.043 120.200 -0.006 0.000 2.208 16 E HA -0.059 4.294 4.350 0.005 0.000 0.193 16 E C 1.963 178.563 176.600 0.000 0.000 0.988 16 E CA 1.035 57.434 56.400 -0.002 0.000 0.828 16 E CB -0.068 29.624 29.700 -0.014 0.000 0.763 16 E HN 0.558 nan 8.360 nan 0.000 0.478 17 S N 0.845 116.533 115.700 -0.020 0.000 2.489 17 S HA -0.015 4.458 4.470 0.005 0.000 0.228 17 S C 0.657 175.272 174.600 0.025 0.000 0.995 17 S CA -0.167 58.025 58.200 -0.013 0.000 0.934 17 S CB -0.023 63.148 63.200 -0.047 0.000 0.771 17 S HN 0.109 nan 8.310 nan 0.000 0.522 18 L N 3.239 124.501 121.223 0.066 0.000 2.540 18 L HA 0.080 4.423 4.340 0.005 0.000 0.276 18 L C 0.274 177.188 176.870 0.073 0.000 1.212 18 L CA 0.751 55.663 54.840 0.120 0.000 0.893 18 L CB -0.866 41.311 42.059 0.197 0.000 1.138 18 L HN 0.346 nan 8.230 nan 0.000 0.491 19 N N 1.721 120.460 118.700 0.065 0.000 2.818 19 N HA -0.227 4.516 4.740 0.005 0.000 0.250 19 N C -0.861 174.667 175.510 0.031 0.000 1.108 19 N CA 0.625 53.700 53.050 0.043 0.000 0.745 19 N CB -0.997 37.513 38.487 0.038 0.000 1.104 19 N HN 0.687 nan 8.380 nan 0.000 0.557 20 N N 0.088 118.806 118.700 0.030 0.000 2.455 20 N HA 0.456 5.199 4.740 0.005 0.000 0.278 20 N C -0.632 174.889 175.510 0.018 0.000 1.291 20 N CA -0.610 52.452 53.050 0.019 0.000 0.780 20 N CB 1.281 39.776 38.487 0.014 0.000 1.520 20 N HN -0.031 nan 8.380 nan 0.000 0.486 21 L N 1.207 122.438 121.223 0.012 0.000 2.416 21 L HA 0.331 4.674 4.340 0.005 0.000 0.272 21 L C 0.229 177.103 176.870 0.007 0.000 1.161 21 L CA -0.312 54.534 54.840 0.010 0.000 0.845 21 L CB 0.528 42.592 42.059 0.008 0.000 1.119 21 L HN 0.309 nan 8.230 nan 0.000 0.464 22 V N 1.853 121.772 119.914 0.008 0.000 3.078 22 V HA 0.622 4.745 4.120 0.005 0.000 0.311 22 V C -1.066 175.031 176.094 0.005 0.000 1.138 22 V CA -1.034 61.268 62.300 0.004 0.000 1.007 22 V CB 2.188 34.012 31.823 0.003 0.000 1.045 22 V HN 0.521 nan 8.190 nan 0.000 0.432 23 L N 3.276 124.500 121.223 0.002 0.000 2.313 23 L HA 0.849 5.192 4.340 0.005 0.000 0.283 23 L C -0.705 176.167 176.870 0.003 0.000 1.013 23 L CA -0.217 54.625 54.840 0.003 0.000 0.816 23 L CB 1.663 43.723 42.059 0.001 0.000 1.236 23 L HN 0.682 nan 8.230 nan 0.000 0.419 24 V N 4.438 124.355 119.914 0.006 0.000 2.409 24 V HA 0.501 4.624 4.120 0.005 0.000 0.291 24 V C -0.300 175.798 176.094 0.006 0.000 1.020 24 V CA -0.847 61.458 62.300 0.007 0.000 0.848 24 V CB 1.460 33.290 31.823 0.012 0.000 0.990 24 V HN 0.711 nan 8.190 nan 0.000 0.430 25 K N 5.218 125.621 120.400 0.005 0.000 2.227 25 K HA 0.682 5.005 4.320 0.005 0.000 0.280 25 K C -1.057 175.547 176.600 0.006 0.000 1.041 25 K CA -0.055 56.235 56.287 0.005 0.000 0.905 25 K CB 0.653 33.155 32.500 0.003 0.000 1.068 25 K HN 0.633 nan 8.250 nan 0.000 0.470 26 L N 3.103 124.330 121.223 0.007 0.000 2.313 26 L HA 0.516 4.859 4.340 0.005 0.000 0.268 26 L C 0.212 177.085 176.870 0.006 0.000 1.010 26 L CA -1.364 53.480 54.840 0.007 0.000 0.814 26 L CB 1.607 43.671 42.059 0.008 0.000 1.304 26 L HN 0.533 nan 8.230 nan 0.000 0.441 27 K N 0.383 120.787 120.400 0.006 0.000 2.380 27 K HA 0.309 4.632 4.320 0.005 0.000 0.267 27 K C 0.693 177.295 176.600 0.004 0.000 0.990 27 K CA 0.720 57.010 56.287 0.004 0.000 0.946 27 K CB 0.315 32.818 32.500 0.004 0.000 0.937 27 K HN 0.885 nan 8.250 nan 0.000 0.491 28 G N 1.954 110.756 108.800 0.003 0.000 2.171 28 G HA2 -0.286 3.678 3.960 0.005 0.000 0.238 28 G HA3 -0.286 3.678 3.960 0.005 0.000 0.238 28 G C -0.236 174.666 174.900 0.002 0.000 1.039 28 G CA 0.020 45.121 45.100 0.002 0.000 0.759 28 G HN 0.821 nan 8.290 nan 0.000 0.501 29 N N -1.144 117.558 118.700 0.002 0.000 2.725 29 N HA -0.175 4.568 4.740 0.005 0.000 0.251 29 N C 0.050 175.562 175.510 0.003 0.000 1.031 29 N CA 2.012 55.063 53.050 0.002 0.000 0.720 29 N CB -0.368 38.120 38.487 0.002 0.000 0.930 29 N HN 1.002 nan 8.380 nan 0.000 0.543 30 K N 0.868 121.270 120.400 0.004 0.000 2.397 30 K HA 0.403 4.726 4.320 0.005 0.000 0.253 30 K C -1.050 175.553 176.600 0.005 0.000 0.932 30 K CA -0.558 55.731 56.287 0.004 0.000 0.795 30 K CB 1.106 33.609 32.500 0.005 0.000 1.159 30 K HN 0.120 nan 8.250 nan 0.000 0.424 31 E N 2.673 122.876 120.200 0.005 0.000 2.210 31 E HA 0.319 4.672 4.350 0.005 0.000 0.266 31 E C -1.113 175.490 176.600 0.006 0.000 0.883 31 E CA -1.069 55.334 56.400 0.005 0.000 0.761 31 E CB 2.323 32.026 29.700 0.004 0.000 1.156 31 E HN 0.425 nan 8.360 nan 0.000 0.412 32 V N 0.358 120.276 119.914 0.007 0.000 2.823 32 V HA 0.709 4.832 4.120 0.005 0.000 0.312 32 V C -0.570 175.529 176.094 0.009 0.000 1.072 32 V CA -1.004 61.301 62.300 0.009 0.000 0.937 32 V CB 2.012 33.841 31.823 0.011 0.000 1.013 32 V HN 0.675 nan 8.190 nan 0.000 0.430 33 R N 1.601 122.106 120.500 0.009 0.000 2.621 33 R HA 0.843 5.186 4.340 0.005 0.000 0.292 33 R C -0.204 176.103 176.300 0.011 0.000 0.969 33 R CA 0.296 56.401 56.100 0.009 0.000 0.887 33 R CB 2.069 32.373 30.300 0.007 0.000 1.180 33 R HN 1.476 nan 8.270 nan 0.000 0.450 34 G N 2.373 111.180 108.800 0.013 0.000 2.342 34 G HA2 0.209 4.172 3.960 0.005 0.000 0.297 34 G HA3 0.209 4.172 3.960 0.005 0.000 0.297 34 G C -1.506 173.404 174.900 0.018 0.000 1.313 34 G CA -0.892 44.217 45.100 0.015 0.000 0.830 34 G HN 0.322 nan 8.290 nan 0.000 0.506 35 M N 0.999 120.612 119.600 0.020 0.000 2.146 35 M HA 0.334 4.817 4.480 0.005 0.000 0.352 35 M C -0.073 176.248 176.300 0.034 0.000 1.343 35 M CA -0.808 54.506 55.300 0.025 0.000 1.115 35 M CB 0.648 33.262 32.600 0.023 0.000 1.657 35 M HN 0.452 nan 8.290 nan 0.000 0.471 36 L N 5.953 127.202 121.223 0.042 0.000 2.418 36 L HA 0.119 4.462 4.340 0.005 0.000 0.274 36 L C 0.964 177.880 176.870 0.078 0.000 1.135 36 L CA 0.859 55.738 54.840 0.065 0.000 0.870 36 L CB 0.133 42.235 42.059 0.073 0.000 1.154 36 L HN 0.544 nan 8.230 nan 0.000 0.462 37 R N 2.219 122.764 120.500 0.075 0.000 2.373 37 R HA 0.347 4.690 4.340 0.005 0.000 0.221 37 R C -0.149 176.188 176.300 0.061 0.000 0.893 37 R CA 0.152 56.289 56.100 0.062 0.000 1.049 37 R CB 0.215 30.538 30.300 0.038 0.000 1.119 37 R HN 0.645 nan 8.270 nan 0.000 0.535 38 S N -0.155 115.598 115.700 0.089 0.000 2.558 38 S HA 0.544 5.017 4.470 0.005 0.000 0.277 38 S C -1.990 172.684 174.600 0.123 0.000 1.143 38 S CA -0.754 57.470 58.200 0.039 0.000 0.865 38 S CB 0.924 64.122 63.200 -0.005 0.000 1.102 38 S HN 0.205 nan 8.310 nan 0.000 0.454 39 Y N 1.131 121.445 120.300 0.023 0.000 2.624 39 Y HA 0.816 5.368 4.550 0.004 0.000 0.334 39 Y C -1.148 174.754 175.900 0.003 0.000 1.155 39 Y CA -0.905 57.204 58.100 0.016 0.000 1.046 39 Y CB 0.703 39.173 38.460 0.018 0.000 1.316 39 Y HN 0.689 nan 8.280 nan 0.000 0.457 40 D N -0.193 120.276 120.400 0.115 0.000 2.732 40 D HA 0.142 4.785 4.640 0.005 0.000 0.292 40 D C 0.713 177.039 176.300 0.043 0.000 1.135 40 D CA -0.549 53.453 54.000 0.004 0.000 1.071 40 D CB 0.467 41.251 40.800 -0.026 0.000 1.457 40 D HN 0.628 nan 8.370 nan 0.000 0.547 41 Q N -0.382 119.351 119.800 -0.111 0.000 2.364 41 Q HA -0.181 4.162 4.340 0.005 0.000 0.209 41 Q C 0.227 176.084 176.000 -0.238 0.000 0.977 41 Q CA 1.467 57.145 55.803 -0.209 0.000 0.885 41 Q CB -0.520 28.029 28.738 -0.316 0.000 0.941 41 Q HN 0.580 nan 8.270 nan 0.000 0.464 42 H N 0.230 119.314 119.070 0.024 0.000 2.551 42 H HA 0.319 4.879 4.556 0.006 0.000 0.271 42 H C 0.489 175.833 175.328 0.027 0.000 0.984 42 H CA 0.448 56.508 56.048 0.020 0.000 1.164 42 H CB 0.275 30.045 29.762 0.014 0.000 1.437 42 H HN 0.254 nan 8.280 nan 0.000 0.550 43 M N 0.170 119.844 119.600 0.122 0.000 2.818 43 M HA -0.204 4.279 4.480 0.005 0.000 0.204 43 M C -0.671 175.692 176.300 0.106 0.000 0.552 43 M CA 0.237 55.599 55.300 0.104 0.000 0.687 43 M CB -1.323 31.317 32.600 0.068 0.000 2.512 43 M HN 0.169 nan 8.290 nan 0.000 0.563 44 N N 1.813 120.584 118.700 0.119 0.000 2.497 44 N HA 0.617 5.360 4.740 0.005 0.000 0.268 44 N C -0.389 175.175 175.510 0.091 0.000 1.171 44 N CA 0.397 53.500 53.050 0.089 0.000 0.948 44 N CB 0.870 39.406 38.487 0.081 0.000 1.069 44 N HN 0.380 nan 8.380 nan 0.000 0.460 45 L N 0.601 121.868 121.223 0.074 0.000 2.303 45 L HA 0.681 5.024 4.340 0.005 0.000 0.256 45 L C -0.463 176.441 176.870 0.057 0.000 1.034 45 L CA -1.140 53.749 54.840 0.083 0.000 0.832 45 L CB 1.905 44.013 42.059 0.081 0.000 1.403 45 L HN 0.024 nan 8.230 nan 0.000 0.419 46 V N 2.216 122.165 119.914 0.059 0.000 2.577 46 V HA 0.503 4.626 4.120 0.005 0.000 0.303 46 V C -0.542 175.579 176.094 0.045 0.000 1.042 46 V CA -0.333 61.992 62.300 0.042 0.000 0.872 46 V CB 2.139 33.981 31.823 0.032 0.000 0.998 46 V HN 0.449 nan 8.190 nan 0.000 0.423 47 L N 3.996 125.240 121.223 0.035 0.000 2.362 47 L HA 0.772 5.115 4.340 0.005 0.000 0.271 47 L C 0.134 177.019 176.870 0.024 0.000 1.002 47 L CA -0.411 54.448 54.840 0.032 0.000 0.818 47 L CB 2.474 44.550 42.059 0.027 0.000 1.298 47 L HN 0.765 nan 8.230 nan 0.000 0.420 48 S N -1.326 114.388 115.700 0.023 0.000 2.621 48 S HA 0.458 4.931 4.470 0.005 0.000 0.302 48 S C -0.382 174.227 174.600 0.015 0.000 1.093 48 S CA -0.627 57.584 58.200 0.018 0.000 1.017 48 S CB 1.650 64.861 63.200 0.018 0.000 1.077 48 S HN 0.779 nan 8.310 nan 0.000 0.517 49 D N 0.452 120.859 120.400 0.013 0.000 2.751 49 D HA -0.163 4.480 4.640 0.005 0.000 0.233 49 D C 0.156 176.463 176.300 0.011 0.000 1.149 49 D CA 1.156 55.163 54.000 0.011 0.000 0.682 49 D CB -1.954 38.852 40.800 0.010 0.000 1.068 49 D HN 0.793 nan 8.370 nan 0.000 0.429 50 S N -0.708 114.999 115.700 0.011 0.000 2.614 50 S HA 0.563 5.036 4.470 0.005 0.000 0.265 50 S C 0.115 174.720 174.600 0.009 0.000 1.303 50 S CA -0.577 57.629 58.200 0.011 0.000 1.000 50 S CB 2.189 65.397 63.200 0.013 0.000 0.935 50 S HN 0.229 nan 8.310 nan 0.000 0.551 51 E N -0.187 120.018 120.200 0.008 0.000 2.356 51 E HA 0.316 4.669 4.350 0.005 0.000 0.275 51 E C -1.426 175.178 176.600 0.007 0.000 0.904 51 E CA -0.602 55.802 56.400 0.007 0.000 0.757 51 E CB 2.143 31.847 29.700 0.006 0.000 1.232 51 E HN 0.800 nan 8.360 nan 0.000 0.442 52 E N 3.016 123.220 120.200 0.006 0.000 2.146 52 E HA 0.198 4.551 4.350 0.005 0.000 0.282 52 E C -0.470 176.133 176.600 0.005 0.000 0.989 52 E CA -0.718 55.685 56.400 0.006 0.000 0.799 52 E CB 0.674 30.378 29.700 0.005 0.000 1.088 52 E HN 0.298 nan 8.360 nan 0.000 0.397 53 I N 4.582 125.155 120.570 0.004 0.000 2.533 53 I HA 0.002 4.175 4.170 0.005 0.000 0.284 53 I C 0.754 176.873 176.117 0.003 0.000 1.109 53 I CA 0.051 61.353 61.300 0.004 0.000 1.412 53 I CB 0.426 38.428 38.000 0.003 0.000 1.396 53 I HN 0.569 nan 8.210 nan 0.000 0.543 54 Q N 3.996 123.798 119.800 0.003 0.000 2.237 54 Q HA 0.336 4.679 4.340 0.005 0.000 0.219 54 Q C 1.260 177.261 176.000 0.002 0.000 0.999 54 Q CA -0.408 55.397 55.803 0.002 0.000 0.959 54 Q CB 0.679 29.419 28.738 0.002 0.000 1.173 54 Q HN 0.539 nan 8.270 nan 0.000 0.527 55 S N 1.113 116.814 115.700 0.002 0.000 2.359 55 S HA -0.194 4.279 4.470 0.005 0.000 0.224 55 S C 1.062 175.663 174.600 0.001 0.000 1.035 55 S CA 1.921 60.122 58.200 0.002 0.000 1.018 55 S CB -0.349 62.852 63.200 0.001 0.000 0.876 55 S HN 0.736 nan 8.310 nan 0.000 0.448 56 D N 0.266 120.666 120.400 0.001 0.000 2.392 56 D HA 0.187 4.830 4.640 0.005 0.000 0.228 56 D C 1.214 177.515 176.300 0.001 0.000 1.003 56 D CA 0.824 54.825 54.000 0.001 0.000 0.917 56 D CB -0.676 40.125 40.800 0.001 0.000 0.890 56 D HN 0.448 nan 8.370 nan 0.000 0.532 57 G N -0.337 108.464 108.800 0.002 0.000 2.175 57 G HA2 -0.298 3.665 3.960 0.005 0.000 0.244 57 G HA3 -0.298 3.665 3.960 0.005 0.000 0.244 57 G C 0.482 175.384 174.900 0.002 0.000 0.982 57 G CA 0.359 45.460 45.100 0.002 0.000 0.641 57 G HN 0.848 nan 8.290 nan 0.000 0.527 58 S N -0.277 115.424 115.700 0.002 0.000 2.624 58 S HA 0.686 5.159 4.470 0.005 0.000 0.263 58 S C 0.550 175.152 174.600 0.003 0.000 1.287 58 S CA 0.284 58.485 58.200 0.002 0.000 0.990 58 S CB 1.992 65.193 63.200 0.002 0.000 0.950 58 S HN 1.701 nan 8.310 nan 0.000 0.561 59 G N 0.029 108.831 108.800 0.003 0.000 2.415 59 G HA2 0.510 4.473 3.960 0.005 0.000 0.327 59 G HA3 0.510 4.473 3.960 0.005 0.000 0.327 59 G C -1.169 173.734 174.900 0.004 0.000 1.182 59 G CA -0.905 44.197 45.100 0.004 0.000 0.924 59 G HN 0.767 nan 8.290 nan 0.000 0.470 60 K N 2.318 122.720 120.400 0.004 0.000 2.293 60 K HA 0.251 4.574 4.320 0.005 0.000 0.267 60 K C 0.140 176.743 176.600 0.005 0.000 1.010 60 K CA -0.625 55.664 56.287 0.004 0.000 0.875 60 K CB 0.692 33.194 32.500 0.004 0.000 1.106 60 K HN 0.363 nan 8.250 nan 0.000 0.450 61 K N 4.119 124.522 120.400 0.005 0.000 2.511 61 K HA -0.056 4.267 4.320 0.005 0.000 0.280 61 K C 0.607 177.210 176.600 0.005 0.000 1.008 61 K CA 0.270 56.560 56.287 0.005 0.000 1.050 61 K CB 0.603 33.105 32.500 0.005 0.000 0.889 61 K HN 0.618 nan 8.250 nan 0.000 0.484 62 L N 1.673 122.900 121.223 0.006 0.000 2.653 62 L HA 0.122 4.465 4.340 0.005 0.000 0.230 62 L C 1.107 177.982 176.870 0.007 0.000 1.055 62 L CA 0.704 55.548 54.840 0.007 0.000 0.880 62 L CB 0.338 42.401 42.059 0.008 0.000 1.195 62 L HN 1.123 nan 8.230 nan 0.000 0.492 63 G N 0.187 108.992 108.800 0.008 0.000 2.503 63 G HA2 -0.251 3.712 3.960 0.005 0.000 0.235 63 G HA3 -0.251 3.712 3.960 0.005 0.000 0.235 63 G C -0.112 174.794 174.900 0.010 0.000 1.179 63 G CA -0.147 44.958 45.100 0.008 0.000 0.944 63 G HN 0.049 nan 8.290 nan 0.000 0.580 64 T N 1.834 116.394 114.554 0.010 0.000 2.817 64 T HA 0.581 4.934 4.350 0.005 0.000 0.293 64 T C 0.445 175.152 174.700 0.012 0.000 0.964 64 T CA 0.773 62.880 62.100 0.012 0.000 1.085 64 T CB 0.500 69.374 68.868 0.011 0.000 0.921 64 T HN 1.173 nan 8.240 nan 0.000 0.502 65 I N -0.399 120.180 120.570 0.014 0.000 2.686 65 I HA 0.773 4.946 4.170 0.005 0.000 0.295 65 I C -1.129 174.998 176.117 0.018 0.000 1.114 65 I CA -1.414 59.895 61.300 0.015 0.000 1.038 65 I CB 2.089 40.097 38.000 0.015 0.000 1.238 65 I HN 0.198 nan 8.210 nan 0.000 0.420 66 V N 6.277 126.201 119.914 0.016 0.000 2.347 66 V HA 0.476 4.599 4.120 0.005 0.000 0.280 66 V C 0.097 176.203 176.094 0.019 0.000 1.021 66 V CA -0.311 62.001 62.300 0.019 0.000 0.847 66 V CB 1.331 33.162 31.823 0.014 0.000 0.990 66 V HN 0.530 nan 8.190 nan 0.000 0.444 67 I N 4.680 125.265 120.570 0.026 0.000 2.377 67 I HA 0.489 4.662 4.170 0.005 0.000 0.293 67 I C 0.515 176.649 176.117 0.028 0.000 0.987 67 I CA -0.605 60.710 61.300 0.025 0.000 1.185 67 I CB 1.466 39.483 38.000 0.028 0.000 1.341 67 I HN 0.457 nan 8.210 nan 0.000 0.455 68 R N 3.455 123.967 120.500 0.020 0.000 2.316 68 R HA 0.172 4.515 4.340 0.005 0.000 0.314 68 R C 1.324 177.640 176.300 0.026 0.000 1.069 68 R CA 0.065 56.177 56.100 0.019 0.000 0.959 68 R CB 1.075 31.379 30.300 0.006 0.000 0.987 68 R HN 0.938 nan 8.270 nan 0.000 0.446 69 G N 2.667 111.492 108.800 0.041 0.000 2.462 69 G HA2 -0.290 3.673 3.960 0.005 0.000 0.220 69 G HA3 -0.290 3.673 3.960 0.005 0.000 0.220 69 G C 1.008 175.931 174.900 0.038 0.000 1.121 69 G CA 0.432 45.564 45.100 0.054 0.000 0.758 69 G HN 0.675 nan 8.290 nan 0.000 0.559 70 D N 0.668 121.080 120.400 0.019 0.000 2.311 70 D HA -0.075 4.568 4.640 0.005 0.000 0.212 70 D C 1.477 177.783 176.300 0.010 0.000 0.972 70 D CA 0.606 54.612 54.000 0.009 0.000 0.887 70 D CB -0.050 40.744 40.800 -0.010 0.000 0.915 70 D HN 0.270 nan 8.370 nan 0.000 0.497 71 N N -0.239 118.469 118.700 0.012 0.000 2.236 71 N HA 0.010 4.753 4.740 0.005 0.000 0.196 71 N C -0.084 175.434 175.510 0.013 0.000 1.114 71 N CA -0.029 53.027 53.050 0.010 0.000 0.859 71 N CB 1.582 40.074 38.487 0.008 0.000 0.982 71 N HN -0.003 nan 8.380 nan 0.000 0.493 72 V N 1.910 121.835 119.914 0.018 0.000 2.530 72 V HA 0.175 4.298 4.120 0.005 0.000 0.282 72 V C 1.531 177.633 176.094 0.014 0.000 1.048 72 V CA 0.011 62.322 62.300 0.018 0.000 0.997 72 V CB 1.368 33.206 31.823 0.025 0.000 0.987 72 V HN 0.045 nan 8.190 nan 0.000 0.477 73 I N 4.226 124.801 120.570 0.010 0.000 2.900 73 I HA 0.239 4.412 4.170 0.005 0.000 0.251 73 I C 0.106 176.225 176.117 0.004 0.000 1.102 73 I CA 0.672 61.976 61.300 0.006 0.000 1.457 73 I CB 0.311 38.314 38.000 0.005 0.000 1.285 73 I HN 0.360 nan 8.210 nan 0.000 0.459 74 L N 0.896 122.120 121.223 0.002 0.000 2.393 74 L HA 0.564 4.907 4.340 0.005 0.000 0.260 74 L C -1.138 175.731 176.870 -0.003 0.000 1.002 74 L CA -0.575 54.264 54.840 -0.002 0.000 0.818 74 L CB 2.983 45.040 42.059 -0.003 0.000 1.369 74 L HN -0.051 nan 8.230 nan 0.000 0.412 75 I N 1.182 121.746 120.570 -0.009 0.000 2.447 75 I HA 0.344 4.517 4.170 0.005 0.000 0.287 75 I C -0.587 175.520 176.117 -0.018 0.000 1.023 75 I CA -0.232 61.060 61.300 -0.013 0.000 1.083 75 I CB 2.136 40.122 38.000 -0.023 0.000 1.245 75 I HN 0.472 nan 8.210 nan 0.000 0.434 76 S N 7.654 123.346 115.700 -0.013 0.000 2.707 76 S HA 0.566 5.039 4.470 0.005 0.000 0.312 76 S C -2.666 171.926 174.600 -0.013 0.000 1.116 76 S CA -1.461 56.731 58.200 -0.014 0.000 1.078 76 S CB 1.259 64.453 63.200 -0.009 0.000 0.997 76 S HN 0.196 nan 8.310 nan 0.000 0.477 77 P HA 0.118 nan 4.420 nan 0.000 0.271 77 P C -0.051 177.244 177.300 -0.008 0.000 1.220 77 P CA -0.471 62.620 63.100 -0.014 0.000 0.768 77 P CB 0.391 32.079 31.700 -0.020 0.000 0.848 78 L N 0.000 121.220 121.223 -0.004 0.000 2.949 78 L HA 0.000 4.343 4.340 0.005 0.000 0.249 78 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 78 L CB 0.000 42.059 42.059 0.000 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502