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 1xty_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKMVIVVRS DIKMGKGKIA AQVAHAAVTL VVSIINSNNL RWKEWLNEWL DATA SEQUENCE HQGQPKIIVK VNSLDEIISR AKKAETMNLP FSIIEDAGKT QLEPGTITCL DATA SEQUENCE GIGPAPENLV DSITGDLKLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 I N 2.955 123.555 120.570 0.049 0.000 2.353 2 I HA 0.568 4.738 4.170 0.000 0.000 0.293 2 I C -0.203 176.005 176.117 0.151 0.000 0.992 2 I CA -0.273 61.044 61.300 0.028 0.000 1.268 2 I CB 1.421 39.487 38.000 0.110 0.000 1.387 2 I HN 0.697 nan 8.210 nan 0.000 0.478 3 K N 5.617 126.024 120.400 0.011 0.000 2.482 3 K HA 0.607 4.927 4.320 0.000 0.000 0.257 3 K C -1.013 175.507 176.600 -0.134 0.000 0.969 3 K CA -0.852 55.480 56.287 0.075 0.000 0.842 3 K CB 3.351 35.876 32.500 0.041 0.000 1.359 3 K HN 0.501 nan 8.250 nan 0.000 0.441 4 M N 2.368 121.935 119.600 -0.055 0.000 2.383 4 M HA 0.411 4.892 4.480 0.000 0.000 0.325 4 M C -1.649 174.617 176.300 -0.057 0.000 1.092 4 M CA -0.829 54.344 55.300 -0.211 0.000 0.961 4 M CB 1.634 34.033 32.600 -0.335 0.000 1.672 4 M HN 0.339 nan 8.290 nan 0.000 0.438 5 V N 5.603 125.464 119.914 -0.088 0.000 2.604 5 V HA 0.565 4.685 4.120 0.000 0.000 0.305 5 V C -0.905 175.164 176.094 -0.041 0.000 1.043 5 V CA -0.650 61.625 62.300 -0.043 0.000 0.888 5 V CB 2.132 33.925 31.823 -0.049 0.000 0.995 5 V HN 0.774 nan 8.190 nan 0.000 0.429 6 I N 4.384 124.944 120.570 -0.016 0.000 2.418 6 I HA 0.428 4.598 4.170 0.000 0.000 0.287 6 I C -0.312 175.800 176.117 -0.009 0.000 1.008 6 I CA -0.387 60.906 61.300 -0.013 0.000 1.104 6 I CB 2.024 40.026 38.000 0.003 0.000 1.264 6 I HN 0.279 nan 8.210 nan 0.000 0.438 7 V N 7.107 127.013 119.914 -0.014 0.000 2.364 7 V HA 0.397 4.517 4.120 0.000 0.000 0.272 7 V C 0.075 176.164 176.094 -0.008 0.000 1.036 7 V CA -0.663 61.629 62.300 -0.013 0.000 0.880 7 V CB 1.236 33.047 31.823 -0.020 0.000 0.991 7 V HN 0.408 nan 8.190 nan 0.000 0.460 8 V N 5.805 125.717 119.914 -0.004 0.000 2.472 8 V HA 0.453 4.574 4.120 0.000 0.000 0.290 8 V C 0.456 176.549 176.094 -0.002 0.000 1.037 8 V CA -0.921 61.379 62.300 -0.000 0.000 0.908 8 V CB 1.705 33.531 31.823 0.005 0.000 0.985 8 V HN 0.789 nan 8.190 nan 0.000 0.454 9 R N 2.102 122.601 120.500 -0.001 0.000 2.389 9 R HA 0.231 4.571 4.340 0.000 0.000 0.295 9 R C 0.999 177.299 176.300 0.001 0.000 1.075 9 R CA 0.295 56.394 56.100 -0.002 0.000 1.005 9 R CB 0.858 31.157 30.300 -0.001 0.000 0.987 9 R HN 0.921 nan 8.270 nan 0.000 0.452 10 S N 0.244 115.943 115.700 -0.001 0.000 2.524 10 S HA -0.059 4.411 4.470 0.000 0.000 0.215 10 S C 0.886 175.486 174.600 0.000 0.000 0.986 10 S CA -0.012 58.188 58.200 0.000 0.000 0.911 10 S CB 0.237 63.437 63.200 -0.001 0.000 0.805 10 S HN 0.725 nan 8.310 nan 0.000 0.501 11 D N 2.367 122.767 120.400 -0.000 0.000 2.340 11 D HA 0.087 4.727 4.640 0.000 0.000 0.220 11 D C 0.847 177.148 176.300 0.001 0.000 1.039 11 D CA -0.222 53.778 54.000 -0.000 0.000 0.866 11 D CB -0.351 40.449 40.800 -0.001 0.000 0.913 11 D HN 0.723 nan 8.370 nan 0.000 0.523 12 I N -3.005 117.567 120.570 0.002 0.000 2.603 12 I HA 0.476 4.647 4.170 0.000 0.000 0.300 12 I C -0.735 175.385 176.117 0.005 0.000 1.017 12 I CA -1.403 59.900 61.300 0.004 0.000 1.098 12 I CB 1.863 39.866 38.000 0.005 0.000 1.279 12 I HN -0.437 nan 8.210 nan 0.000 0.437 13 K N 6.374 126.777 120.400 0.005 0.000 2.315 13 K HA 0.508 4.828 4.320 0.000 0.000 0.291 13 K C -0.885 175.720 176.600 0.007 0.000 1.074 13 K CA 0.213 56.503 56.287 0.006 0.000 0.936 13 K CB 0.617 33.120 32.500 0.005 0.000 1.049 13 K HN 0.579 nan 8.250 nan 0.000 0.471 14 M N 1.744 121.348 119.600 0.008 0.000 2.326 14 M HA 0.298 4.778 4.480 0.000 0.000 0.292 14 M C 0.185 176.490 176.300 0.009 0.000 1.081 14 M CA -0.817 54.488 55.300 0.010 0.000 0.919 14 M CB 2.300 34.907 32.600 0.012 0.000 1.634 14 M HN 0.708 nan 8.290 nan 0.000 0.451 15 G N 1.430 110.236 108.800 0.009 0.000 2.557 15 G HA2 0.326 4.286 3.960 0.000 0.000 0.292 15 G HA3 0.326 4.286 3.960 0.000 0.000 0.292 15 G C 0.431 175.336 174.900 0.009 0.000 1.237 15 G CA -0.416 44.688 45.100 0.008 0.000 0.978 15 G HN 0.819 nan 8.290 nan 0.000 0.498 16 K N -0.412 119.993 120.400 0.008 0.000 2.015 16 K HA -0.157 4.163 4.320 0.000 0.000 0.216 16 K C 2.659 179.266 176.600 0.011 0.000 1.052 16 K CA 1.772 58.065 56.287 0.009 0.000 0.937 16 K CB -0.521 31.984 32.500 0.007 0.000 0.719 16 K HN 0.495 nan 8.250 nan 0.000 0.446 17 G N 1.310 110.116 108.800 0.009 0.000 2.422 17 G HA2 -0.296 3.665 3.960 0.000 0.000 0.218 17 G HA3 -0.296 3.665 3.960 0.000 0.000 0.218 17 G C 1.530 176.438 174.900 0.013 0.000 1.146 17 G CA 1.082 46.188 45.100 0.010 0.000 0.769 17 G HN 0.161 nan 8.290 nan 0.000 0.547 18 K N 0.578 120.986 120.400 0.014 0.000 2.026 18 K HA 0.072 4.393 4.320 0.000 0.000 0.208 18 K C 2.412 179.026 176.600 0.024 0.000 1.048 18 K CA 0.928 57.226 56.287 0.018 0.000 0.929 18 K CB -0.488 32.022 32.500 0.017 0.000 0.713 18 K HN 0.372 nan 8.250 nan 0.000 0.439 19 I N 0.351 120.933 120.570 0.020 0.000 2.208 19 I HA -0.298 3.872 4.170 0.000 0.000 0.245 19 I C 2.257 178.390 176.117 0.028 0.000 1.097 19 I CA 1.320 62.633 61.300 0.023 0.000 1.363 19 I CB -0.456 37.555 38.000 0.017 0.000 1.051 19 I HN 0.244 nan 8.210 nan 0.000 0.413 20 A N 0.755 123.590 122.820 0.024 0.000 1.902 20 A HA -0.169 4.151 4.320 0.000 0.000 0.217 20 A C 2.544 180.149 177.584 0.035 0.000 1.181 20 A CA 1.908 53.961 52.037 0.027 0.000 0.623 20 A CB -0.795 18.218 19.000 0.020 0.000 0.818 20 A HN 0.446 nan 8.150 nan 0.000 0.443 21 A N -1.167 121.672 122.820 0.032 0.000 1.898 21 A HA -0.155 4.165 4.320 0.000 0.000 0.216 21 A C 2.118 179.746 177.584 0.072 0.000 1.181 21 A CA 1.609 53.668 52.037 0.036 0.000 0.620 21 A CB -0.416 18.597 19.000 0.021 0.000 0.819 21 A HN 0.495 nan 8.150 nan 0.000 0.442 22 Q N -0.248 119.597 119.800 0.075 0.000 2.079 22 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 22 Q C 2.322 178.378 176.000 0.092 0.000 0.974 22 Q CA 1.538 57.401 55.803 0.100 0.000 0.840 22 Q CB -0.853 27.921 28.738 0.060 0.000 0.898 22 Q HN 0.484 nan 8.270 nan 0.000 0.430 23 V N 1.332 121.285 119.914 0.064 0.000 2.358 23 V HA -0.211 3.909 4.120 0.000 0.000 0.246 23 V C 2.372 178.511 176.094 0.075 0.000 1.047 23 V CA 1.693 64.026 62.300 0.055 0.000 1.035 23 V CB -1.057 30.793 31.823 0.045 0.000 0.658 23 V HN 0.313 nan 8.190 nan 0.000 0.452 24 A N -0.891 121.978 122.820 0.082 0.000 1.972 24 A HA -0.276 4.044 4.320 0.000 0.000 0.219 24 A C 2.180 179.840 177.584 0.127 0.000 1.169 24 A CA 1.959 54.047 52.037 0.086 0.000 0.635 24 A CB -0.755 18.279 19.000 0.057 0.000 0.810 24 A HN 0.660 nan 8.150 nan 0.000 0.446 25 H N 0.337 119.415 119.070 0.013 0.000 2.357 25 H HA 0.041 4.597 4.556 0.000 0.000 0.301 25 H C 2.282 177.609 175.328 -0.001 0.000 1.082 25 H CA 1.563 57.615 56.048 0.006 0.000 1.342 25 H CB -0.496 29.268 29.762 0.004 0.000 1.389 25 H HN 0.378 nan 8.280 nan 0.000 0.511 26 A N 0.767 123.629 122.820 0.071 0.000 1.902 26 A HA -0.030 4.290 4.320 0.000 0.000 0.217 26 A C 2.716 180.295 177.584 -0.008 0.000 1.181 26 A CA 1.945 53.964 52.037 -0.029 0.000 0.623 26 A CB -1.158 17.823 19.000 -0.031 0.000 0.818 26 A HN 0.542 nan 8.150 nan 0.000 0.443 27 A N -0.595 122.247 122.820 0.036 0.000 1.877 27 A HA -0.006 4.314 4.320 0.000 0.000 0.216 27 A C 2.236 179.850 177.584 0.049 0.000 1.186 27 A CA 1.830 53.891 52.037 0.041 0.000 0.620 27 A CB -0.976 18.093 19.000 0.115 0.000 0.822 27 A HN 0.393 nan 8.150 nan 0.000 0.443 28 V N -0.334 119.630 119.914 0.083 0.000 2.358 28 V HA -0.212 3.908 4.120 0.000 0.000 0.246 28 V C 2.733 178.860 176.094 0.055 0.000 1.047 28 V CA 2.425 64.773 62.300 0.080 0.000 1.035 28 V CB -1.199 30.675 31.823 0.086 0.000 0.658 28 V HN 0.602 nan 8.190 nan 0.000 0.452 29 T N 0.392 114.983 114.554 0.062 0.000 2.720 29 T HA -0.149 4.202 4.350 0.000 0.000 0.268 29 T C 1.872 176.540 174.700 -0.053 0.000 1.037 29 T CA 1.552 63.659 62.100 0.012 0.000 1.144 29 T CB -0.276 68.573 68.868 -0.032 0.000 0.864 29 T HN 0.286 nan 8.240 nan 0.000 0.444 30 L N 0.483 121.654 121.223 -0.088 0.000 1.994 30 L HA -0.100 4.240 4.340 0.000 0.000 0.208 30 L C 2.685 179.480 176.870 -0.124 0.000 1.071 30 L CA 1.047 55.792 54.840 -0.157 0.000 0.745 30 L CB -0.699 41.231 42.059 -0.214 0.000 0.892 30 L HN 0.136 nan 8.230 nan 0.000 0.431 31 V N -0.682 119.190 119.914 -0.070 0.000 2.287 31 V HA -0.271 3.849 4.120 0.000 0.000 0.248 31 V C 2.411 178.514 176.094 0.014 0.000 1.053 31 V CA 1.680 63.975 62.300 -0.009 0.000 1.027 31 V CB -0.352 31.516 31.823 0.075 0.000 0.646 31 V HN 0.204 nan 8.190 nan 0.000 0.447 32 V N 1.008 120.932 119.914 0.017 0.000 2.343 32 V HA -0.246 3.874 4.120 0.000 0.000 0.247 32 V C 2.745 178.851 176.094 0.019 0.000 1.051 32 V CA 2.334 64.648 62.300 0.023 0.000 1.036 32 V CB -0.884 30.953 31.823 0.025 0.000 0.654 32 V HN 0.785 nan 8.190 nan 0.000 0.451 33 S N -0.001 115.697 115.700 -0.003 0.000 2.399 33 S HA -0.151 4.319 4.470 0.000 0.000 0.231 33 S C 1.932 176.576 174.600 0.073 0.000 1.022 33 S CA 1.702 59.908 58.200 0.009 0.000 0.983 33 S CB -0.622 62.548 63.200 -0.049 0.000 0.803 33 S HN 0.556 nan 8.310 nan 0.000 0.480 34 I N 1.229 121.835 120.570 0.060 0.000 2.286 34 I HA -0.064 4.106 4.170 0.000 0.000 0.245 34 I C 2.395 178.588 176.117 0.127 0.000 1.104 34 I CA 1.144 62.536 61.300 0.154 0.000 1.397 34 I CB -0.369 37.680 38.000 0.082 0.000 1.072 34 I HN 0.274 nan 8.210 nan 0.000 0.417 35 I N 1.080 121.696 120.570 0.076 0.000 2.286 35 I HA -0.285 3.885 4.170 0.000 0.000 0.248 35 I C 1.596 177.742 176.117 0.049 0.000 1.115 35 I CA 1.308 62.644 61.300 0.059 0.000 1.392 35 I CB -0.441 37.588 38.000 0.047 0.000 1.065 35 I HN 0.319 nan 8.210 nan 0.000 0.418 36 N N 0.628 119.357 118.700 0.048 0.000 2.398 36 N HA 0.007 4.747 4.740 0.000 0.000 0.188 36 N C 0.779 176.310 175.510 0.034 0.000 1.122 36 N CA 0.239 53.310 53.050 0.034 0.000 0.866 36 N CB 0.048 38.551 38.487 0.027 0.000 0.970 36 N HN 0.363 nan 8.380 nan 0.000 0.462 37 S N 1.093 116.828 115.700 0.058 0.000 2.671 37 S HA 0.230 4.701 4.470 0.000 0.000 0.272 37 S C 0.720 175.307 174.600 -0.021 0.000 1.174 37 S CA -0.582 57.638 58.200 0.034 0.000 1.004 37 S CB 0.756 64.021 63.200 0.109 0.000 1.077 37 S HN 0.265 nan 8.310 nan 0.000 0.553 38 N N -0.345 118.304 118.700 -0.085 0.000 2.282 38 N HA 0.145 4.886 4.740 0.000 0.000 0.240 38 N C -0.720 174.684 175.510 -0.178 0.000 1.182 38 N CA -0.519 52.468 53.050 -0.105 0.000 0.874 38 N CB -0.292 38.135 38.487 -0.100 0.000 1.126 38 N HN 0.489 nan 8.380 nan 0.000 0.516 39 N N 1.469 120.027 118.700 -0.237 0.000 2.469 39 N HA 0.064 4.805 4.740 0.000 0.000 0.239 39 N C 0.633 175.994 175.510 -0.249 0.000 1.053 39 N CA -0.319 52.491 53.050 -0.400 0.000 0.937 39 N CB 0.834 38.793 38.487 -0.880 0.000 1.163 39 N HN 0.183 nan 8.380 nan 0.000 0.509 40 L N 5.218 126.308 121.223 -0.222 0.000 2.042 40 L HA -0.067 4.273 4.340 0.000 0.000 0.210 40 L C 2.381 179.124 176.870 -0.212 0.000 1.076 40 L CA 1.771 56.514 54.840 -0.162 0.000 0.749 40 L CB -0.453 41.523 42.059 -0.138 0.000 0.893 40 L HN 0.568 nan 8.230 nan 0.000 0.432 41 R N -1.544 118.751 120.500 -0.340 0.000 2.083 41 R HA -0.229 4.112 4.340 0.000 0.000 0.237 41 R C 2.138 178.050 176.300 -0.647 0.000 1.137 41 R CA 2.069 57.834 56.100 -0.558 0.000 0.951 41 R CB -0.506 29.395 30.300 -0.666 0.000 0.851 41 R HN 0.470 nan 8.270 nan 0.000 0.434 42 W N 1.196 122.158 121.300 -0.564 0.000 2.358 42 W HA -0.099 4.561 4.660 0.001 0.000 0.303 42 W C 2.013 178.464 176.519 -0.114 0.000 1.208 42 W CA 0.976 58.149 57.345 -0.287 0.000 1.274 42 W CB -0.648 28.742 29.460 -0.117 0.000 1.138 42 W HN 0.150 nan 8.180 nan 0.000 0.515 43 K N 0.014 120.486 120.400 0.120 0.000 2.147 43 K HA -0.168 4.152 4.320 0.000 0.000 0.205 43 K C 1.758 178.404 176.600 0.077 0.000 1.049 43 K CA 1.616 57.957 56.287 0.090 0.000 0.936 43 K CB -0.301 32.225 32.500 0.043 0.000 0.722 43 K HN 0.216 nan 8.250 nan 0.000 0.446 44 E N -0.316 119.890 120.200 0.012 0.000 2.072 44 E HA -0.159 4.191 4.350 0.000 0.000 0.191 44 E C 1.801 178.529 176.600 0.213 0.000 0.985 44 E CA 0.789 57.223 56.400 0.057 0.000 0.801 44 E CB -0.015 29.671 29.700 -0.022 0.000 0.750 44 E HN 0.379 nan 8.360 nan 0.000 0.452 45 W N 0.839 122.203 121.300 0.106 0.000 2.358 45 W HA -0.102 4.558 4.660 0.000 0.000 0.303 45 W C 2.206 178.787 176.519 0.103 0.000 1.208 45 W CA 0.294 57.693 57.345 0.091 0.000 1.274 45 W CB -1.146 28.346 29.460 0.054 0.000 1.138 45 W HN 0.170 nan 8.180 nan 0.000 0.515 46 L N 1.549 122.961 121.223 0.315 0.000 2.017 46 L HA -0.218 4.122 4.340 0.000 0.000 0.208 46 L C 1.908 178.937 176.870 0.265 0.000 1.073 46 L CA 2.085 57.076 54.840 0.252 0.000 0.745 46 L CB -1.306 40.850 42.059 0.162 0.000 0.894 46 L HN -0.178 nan 8.230 nan 0.000 0.432 47 N N 0.091 118.884 118.700 0.154 0.000 2.120 47 N HA -0.192 4.549 4.740 0.000 0.000 0.188 47 N C 1.778 177.279 175.510 -0.016 0.000 1.024 47 N CA 1.697 54.751 53.050 0.007 0.000 0.852 47 N CB -0.141 38.349 38.487 0.005 0.000 1.003 47 N HN 0.542 nan 8.380 nan 0.000 0.424 48 E N -0.998 119.307 120.200 0.176 0.000 2.106 48 E HA -0.167 4.183 4.350 0.000 0.000 0.192 48 E C 1.615 178.359 176.600 0.240 0.000 0.984 48 E CA 0.639 57.179 56.400 0.234 0.000 0.806 48 E CB -0.182 29.677 29.700 0.265 0.000 0.750 48 E HN 0.443 nan 8.360 nan 0.000 0.458 49 W N 1.473 122.806 121.300 0.055 0.000 2.355 49 W HA -0.159 4.501 4.660 0.000 0.000 0.309 49 W C 1.610 178.136 176.519 0.013 0.000 1.206 49 W CA 1.355 58.717 57.345 0.029 0.000 1.284 49 W CB -0.293 29.180 29.460 0.022 0.000 1.145 49 W HN -0.031 nan 8.180 nan 0.000 0.502 50 L N -0.839 120.387 121.223 0.005 0.000 2.046 50 L HA -0.248 4.092 4.340 0.000 0.000 0.208 50 L C 2.415 179.203 176.870 -0.136 0.000 1.077 50 L CA 1.864 56.576 54.840 -0.215 0.000 0.747 50 L CB -1.178 40.800 42.059 -0.136 0.000 0.896 50 L HN 0.066 nan 8.230 nan 0.000 0.432 51 H N -0.945 118.109 119.070 -0.027 0.000 2.491 51 H HA -0.120 4.436 4.556 0.000 0.000 0.290 51 H C 1.772 177.071 175.328 -0.048 0.000 1.050 51 H CA 0.570 56.605 56.048 -0.023 0.000 1.309 51 H CB 0.254 30.029 29.762 0.022 0.000 1.392 51 H HN 0.415 nan 8.280 nan 0.000 0.554 52 Q N -0.553 119.275 119.800 0.047 0.000 2.360 52 Q HA 0.120 4.461 4.340 0.000 0.000 0.202 52 Q C 0.849 176.785 176.000 -0.108 0.000 0.915 52 Q CA 0.338 56.136 55.803 -0.010 0.000 0.943 52 Q CB 1.268 30.024 28.738 0.029 0.000 1.064 52 Q HN 0.605 nan 8.270 nan 0.000 0.511 53 G N 0.970 109.654 108.800 -0.194 0.000 2.134 53 G HA2 -0.312 3.648 3.960 0.000 0.000 0.209 53 G HA3 -0.312 3.648 3.960 0.000 0.000 0.209 53 G C 0.009 174.651 174.900 -0.430 0.000 0.993 53 G CA -0.089 44.867 45.100 -0.241 0.000 0.669 53 G HN 0.370 nan 8.290 nan 0.000 0.519 54 Q N -1.489 117.800 119.800 -0.852 0.000 2.453 54 Q HA -0.161 4.179 4.340 0.000 0.000 0.294 54 Q C -1.925 173.706 176.000 -0.615 0.000 1.295 54 Q CA 0.881 55.739 55.803 -1.574 0.000 0.853 54 Q CB -1.430 26.592 28.738 -1.193 0.000 1.193 54 Q HN 0.658 nan 8.270 nan 0.000 0.461 55 P HA -0.004 nan 4.420 nan 0.000 0.264 55 P C -0.492 176.989 177.300 0.303 0.000 1.193 55 P CA 0.810 63.949 63.100 0.065 0.000 0.763 55 P CB 0.647 32.389 31.700 0.070 0.000 0.810 56 K N 3.364 123.877 120.400 0.188 0.000 2.378 56 K HA 0.585 4.905 4.320 0.000 0.000 0.252 56 K C -0.320 176.336 176.600 0.094 0.000 0.931 56 K CA -0.799 55.600 56.287 0.188 0.000 0.794 56 K CB 2.054 34.667 32.500 0.189 0.000 1.181 56 K HN 0.404 nan 8.250 nan 0.000 0.425 57 I N 4.251 124.861 120.570 0.066 0.000 2.362 57 I HA 0.350 4.521 4.170 0.000 0.000 0.289 57 I C -0.436 175.694 176.117 0.023 0.000 0.994 57 I CA -0.721 60.599 61.300 0.033 0.000 1.158 57 I CB 1.063 39.072 38.000 0.016 0.000 1.315 57 I HN 0.394 nan 8.210 nan 0.000 0.451 58 I N 7.678 128.260 120.570 0.021 0.000 2.328 58 I HA 0.354 4.525 4.170 0.000 0.000 0.287 58 I C 0.095 176.216 176.117 0.007 0.000 1.012 58 I CA -0.680 60.629 61.300 0.015 0.000 1.195 58 I CB 1.175 39.188 38.000 0.020 0.000 1.350 58 I HN 0.336 nan 8.210 nan 0.000 0.464 59 V N 3.567 123.482 119.914 0.001 0.000 3.204 59 V HA 0.734 4.854 4.120 0.000 0.000 0.316 59 V C -0.585 175.507 176.094 -0.004 0.000 1.160 59 V CA -0.821 61.478 62.300 -0.003 0.000 1.044 59 V CB 2.010 33.828 31.823 -0.008 0.000 1.136 59 V HN 0.808 nan 8.190 nan 0.000 0.455 60 K N 0.636 121.033 120.400 -0.005 0.000 2.443 60 K HA 0.902 5.222 4.320 0.000 0.000 0.251 60 K C -1.247 175.349 176.600 -0.008 0.000 0.972 60 K CA -0.754 55.530 56.287 -0.005 0.000 0.833 60 K CB 2.418 34.917 32.500 -0.002 0.000 1.317 60 K HN 1.258 nan 8.250 nan 0.000 0.441 61 V N -0.969 118.940 119.914 -0.008 0.000 3.007 61 V HA 0.434 4.554 4.120 0.000 0.000 0.311 61 V C -0.591 175.498 176.094 -0.008 0.000 1.120 61 V CA -0.977 61.318 62.300 -0.010 0.000 0.980 61 V CB 1.672 33.487 31.823 -0.014 0.000 1.033 61 V HN 1.015 nan 8.190 nan 0.000 0.429 62 N N 0.794 119.489 118.700 -0.008 0.000 2.276 62 N HA 0.248 4.988 4.740 0.000 0.000 0.212 62 N C 0.072 175.578 175.510 -0.006 0.000 1.127 62 N CA 0.393 53.440 53.050 -0.006 0.000 0.834 62 N CB 0.236 38.720 38.487 -0.005 0.000 1.014 62 N HN 1.165 nan 8.380 nan 0.000 0.491 63 S N -1.597 114.098 115.700 -0.008 0.000 2.565 63 S HA 0.340 4.810 4.470 0.000 0.000 0.269 63 S C 0.173 174.767 174.600 -0.009 0.000 1.153 63 S CA -0.937 57.259 58.200 -0.008 0.000 0.835 63 S CB 0.829 64.024 63.200 -0.008 0.000 1.122 63 S HN -0.017 nan 8.310 nan 0.000 0.462 64 L N 1.205 122.424 121.223 -0.008 0.000 2.141 64 L HA 0.133 4.473 4.340 0.000 0.000 0.209 64 L C 1.641 178.503 176.870 -0.013 0.000 1.094 64 L CA 2.063 56.898 54.840 -0.009 0.000 0.763 64 L CB -1.026 41.030 42.059 -0.006 0.000 0.908 64 L HN 0.824 nan 8.230 nan 0.000 0.437 65 D N -0.100 120.292 120.400 -0.013 0.000 2.149 65 D HA -0.225 4.415 4.640 0.000 0.000 0.198 65 D C 2.068 178.355 176.300 -0.022 0.000 0.990 65 D CA 1.413 55.403 54.000 -0.017 0.000 0.839 65 D CB 0.060 40.852 40.800 -0.014 0.000 0.948 65 D HN 0.502 nan 8.370 nan 0.000 0.460 66 E N -0.149 120.039 120.200 -0.021 0.000 2.110 66 E HA -0.116 4.234 4.350 0.000 0.000 0.193 66 E C 2.163 178.744 176.600 -0.032 0.000 0.988 66 E CA 0.371 56.756 56.400 -0.025 0.000 0.804 66 E CB 0.100 29.787 29.700 -0.021 0.000 0.745 66 E HN 0.164 nan 8.360 nan 0.000 0.458 67 I N 1.055 121.608 120.570 -0.028 0.000 2.163 67 I HA -0.267 3.903 4.170 0.000 0.000 0.243 67 I C 2.129 178.218 176.117 -0.047 0.000 1.085 67 I CA 1.147 62.428 61.300 -0.032 0.000 1.347 67 I CB -0.866 37.122 38.000 -0.020 0.000 1.044 67 I HN 0.213 nan 8.210 nan 0.000 0.408 68 I N 0.523 121.067 120.570 -0.042 0.000 2.286 68 I HA -0.201 3.969 4.170 0.000 0.000 0.248 68 I C 2.673 178.745 176.117 -0.075 0.000 1.115 68 I CA 1.123 62.391 61.300 -0.054 0.000 1.392 68 I CB -1.463 36.515 38.000 -0.036 0.000 1.065 68 I HN 0.151 nan 8.210 nan 0.000 0.418 69 S N 0.994 116.658 115.700 -0.061 0.000 2.356 69 S HA -0.127 4.344 4.470 0.000 0.000 0.223 69 S C 2.030 176.579 174.600 -0.086 0.000 1.032 69 S CA 1.037 59.198 58.200 -0.064 0.000 1.005 69 S CB -0.115 63.057 63.200 -0.047 0.000 0.867 69 S HN 0.393 nan 8.310 nan 0.000 0.449 70 R N 1.580 122.029 120.500 -0.085 0.000 2.092 70 R HA 0.140 4.480 4.340 0.000 0.000 0.231 70 R C 2.427 178.630 176.300 -0.162 0.000 1.119 70 R CA 1.159 57.200 56.100 -0.099 0.000 0.970 70 R CB -1.141 29.114 30.300 -0.076 0.000 0.864 70 R HN 0.452 nan 8.270 nan 0.000 0.440 71 A N 1.914 124.614 122.820 -0.199 0.000 1.933 71 A HA -0.155 4.166 4.320 0.000 0.000 0.218 71 A C 2.224 179.518 177.584 -0.483 0.000 1.175 71 A CA 1.287 53.089 52.037 -0.390 0.000 0.628 71 A CB -0.328 18.484 19.000 -0.314 0.000 0.814 71 A HN 0.053 nan 8.150 nan 0.000 0.444 72 K N 0.292 120.525 120.400 -0.278 0.000 2.026 72 K HA -0.144 4.176 4.320 0.000 0.000 0.208 72 K C 1.846 178.338 176.600 -0.181 0.000 1.048 72 K CA 1.587 57.747 56.287 -0.212 0.000 0.929 72 K CB -0.298 32.129 32.500 -0.121 0.000 0.713 72 K HN 0.390 nan 8.250 nan 0.000 0.439 73 K N 0.199 120.510 120.400 -0.148 0.000 2.057 73 K HA -0.101 4.219 4.320 0.000 0.000 0.207 73 K C 2.169 178.704 176.600 -0.107 0.000 1.049 73 K CA 1.176 57.401 56.287 -0.102 0.000 0.931 73 K CB -0.222 32.230 32.500 -0.081 0.000 0.714 73 K HN 0.203 nan 8.250 nan 0.000 0.440 74 A N 1.881 124.598 122.820 -0.173 0.000 1.902 74 A HA -0.208 4.112 4.320 0.000 0.000 0.217 74 A C 2.164 179.699 177.584 -0.081 0.000 1.181 74 A CA 1.642 53.599 52.037 -0.134 0.000 0.623 74 A CB -0.402 18.487 19.000 -0.185 0.000 0.818 74 A HN 0.356 nan 8.150 nan 0.000 0.443 75 E N -0.167 119.880 120.200 -0.255 0.000 2.051 75 E HA -0.174 4.176 4.350 0.000 0.000 0.192 75 E C 1.917 178.546 176.600 0.048 0.000 0.991 75 E CA 1.889 58.248 56.400 -0.068 0.000 0.799 75 E CB -0.450 29.114 29.700 -0.226 0.000 0.748 75 E HN 0.491 nan 8.360 nan 0.000 0.449 76 T N 1.011 115.560 114.554 -0.009 0.000 2.833 76 T HA -0.070 4.280 4.350 0.000 0.000 0.269 76 T C 1.704 176.438 174.700 0.056 0.000 1.054 76 T CA 1.372 63.485 62.100 0.022 0.000 1.135 76 T CB -0.137 68.728 68.868 -0.005 0.000 0.869 76 T HN 0.225 nan 8.240 nan 0.000 0.466 77 M N 1.029 120.667 119.600 0.064 0.000 2.563 77 M HA 0.185 4.666 4.480 0.000 0.000 0.231 77 M C -0.014 176.401 176.300 0.191 0.000 1.136 77 M CA -0.023 55.338 55.300 0.101 0.000 1.026 77 M CB 0.018 32.658 32.600 0.067 0.000 1.597 77 M HN 0.073 nan 8.290 nan 0.000 0.495 78 N N 1.748 120.584 118.700 0.228 0.000 2.727 78 N HA -0.152 4.588 4.740 0.000 0.000 0.249 78 N C -1.078 174.779 175.510 0.578 0.000 1.048 78 N CA 0.808 54.077 53.050 0.365 0.000 0.714 78 N CB -1.585 37.062 38.487 0.268 0.000 0.959 78 N HN 0.417 nan 8.380 nan 0.000 0.544 79 L N -0.189 121.278 121.223 0.406 0.000 2.334 79 L HA 0.572 4.912 4.340 0.000 0.000 0.272 79 L C -1.970 174.883 176.870 -0.029 0.000 1.020 79 L CA -1.953 53.029 54.840 0.236 0.000 0.812 79 L CB 1.221 43.332 42.059 0.086 0.000 1.264 79 L HN -0.227 nan 8.230 nan 0.000 0.439 80 P HA 0.202 nan 4.420 nan 0.000 0.271 80 P C -1.214 175.927 177.300 -0.263 0.000 1.216 80 P CA 0.089 62.659 63.100 -0.884 0.000 0.776 80 P CB 0.388 31.415 31.700 -1.121 0.000 0.881 81 F N -0.891 118.892 119.950 -0.278 0.000 2.668 81 F HA 0.761 5.288 4.527 0.000 0.000 0.309 81 F C -1.287 174.432 175.800 -0.135 0.000 1.117 81 F CA -1.117 56.777 58.000 -0.177 0.000 0.951 81 F CB 1.330 40.262 39.000 -0.113 0.000 1.323 81 F HN 0.287 nan 8.300 nan 0.000 0.451 82 S N 2.299 117.997 115.700 -0.004 0.000 2.619 82 S HA 0.716 5.186 4.470 0.000 0.000 0.280 82 S C -1.287 173.329 174.600 0.026 0.000 1.150 82 S CA -0.625 57.519 58.200 -0.094 0.000 0.978 82 S CB 1.147 64.259 63.200 -0.147 0.000 1.041 82 S HN 0.792 nan 8.310 nan 0.000 0.485 83 I N 4.090 124.684 120.570 0.039 0.000 2.297 83 I HA 0.318 4.488 4.170 0.000 0.000 0.291 83 I C -0.559 175.523 176.117 -0.059 0.000 1.033 83 I CA -0.777 60.543 61.300 0.034 0.000 1.253 83 I CB 0.777 38.829 38.000 0.086 0.000 1.396 83 I HN 0.534 nan 8.210 nan 0.000 0.476 84 I N 6.633 127.147 120.570 -0.092 0.000 2.353 84 I HA 0.336 4.507 4.170 0.000 0.000 0.293 84 I C 0.310 176.380 176.117 -0.078 0.000 0.992 84 I CA -0.357 60.843 61.300 -0.166 0.000 1.268 84 I CB 1.089 38.963 38.000 -0.210 0.000 1.387 84 I HN 0.590 nan 8.210 nan 0.000 0.478 85 E N 3.579 123.744 120.200 -0.060 0.000 2.256 85 E HA 0.221 4.571 4.350 0.000 0.000 0.267 85 E C -0.815 175.805 176.600 0.034 0.000 0.892 85 E CA -0.861 55.537 56.400 -0.004 0.000 0.775 85 E CB 2.316 32.018 29.700 0.003 0.000 1.207 85 E HN 0.447 nan 8.360 nan 0.000 0.420 86 D N 0.944 121.366 120.400 0.037 0.000 2.400 86 D HA 0.009 4.650 4.640 0.000 0.000 0.238 86 D C 0.123 176.454 176.300 0.052 0.000 1.157 86 D CA 0.245 54.275 54.000 0.050 0.000 0.889 86 D CB 1.324 42.144 40.800 0.033 0.000 1.199 86 D HN 0.553 nan 8.370 nan 0.000 0.436 87 A N 1.883 124.735 122.820 0.053 0.000 2.275 87 A HA 0.329 4.649 4.320 0.000 0.000 0.212 87 A C 1.406 179.005 177.584 0.026 0.000 1.201 87 A CA 0.799 52.860 52.037 0.040 0.000 0.843 87 A CB -0.190 18.830 19.000 0.033 0.000 0.873 87 A HN 0.854 nan 8.150 nan 0.000 0.492 88 G N 0.134 108.949 108.800 0.024 0.000 2.273 88 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 88 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 88 G C 0.718 175.625 174.900 0.013 0.000 1.047 88 G CA 0.666 45.776 45.100 0.017 0.000 0.869 88 G HN 0.363 nan 8.290 nan 0.000 0.502 89 K N -0.834 119.573 120.400 0.012 0.000 2.379 89 K HA 0.155 4.476 4.320 0.000 0.000 0.194 89 K C 1.462 178.066 176.600 0.007 0.000 1.031 89 K CA 1.065 57.356 56.287 0.008 0.000 1.037 89 K CB 0.428 32.932 32.500 0.006 0.000 0.824 89 K HN 0.514 nan 8.250 nan 0.000 0.516 90 T N -0.833 113.727 114.554 0.009 0.000 2.598 90 T HA 0.128 4.478 4.350 0.000 0.000 0.254 90 T C 0.906 175.611 174.700 0.008 0.000 0.889 90 T CA -0.330 61.775 62.100 0.008 0.000 1.091 90 T CB 0.861 69.734 68.868 0.008 0.000 1.437 90 T HN -0.041 nan 8.240 nan 0.000 0.542 91 Q N -0.122 119.683 119.800 0.008 0.000 2.082 91 Q HA -0.102 4.239 4.340 0.000 0.000 0.211 91 Q C 0.572 176.577 176.000 0.008 0.000 1.002 91 Q CA 1.473 57.281 55.803 0.007 0.000 0.868 91 Q CB -0.560 28.182 28.738 0.007 0.000 0.931 91 Q HN 0.483 nan 8.270 nan 0.000 0.414 92 L N 1.995 123.224 121.223 0.010 0.000 2.485 92 L HA -0.020 4.320 4.340 0.000 0.000 0.275 92 L C 0.560 177.437 176.870 0.012 0.000 1.207 92 L CA -0.249 54.598 54.840 0.011 0.000 0.855 92 L CB 0.236 42.303 42.059 0.014 0.000 1.114 92 L HN 0.206 nan 8.230 nan 0.000 0.485 93 E N 3.168 123.375 120.200 0.011 0.000 2.354 93 E HA 0.202 4.552 4.350 0.000 0.000 0.269 93 E C -2.184 174.424 176.600 0.013 0.000 1.036 93 E CA -1.731 54.675 56.400 0.011 0.000 0.876 93 E CB 0.562 30.267 29.700 0.009 0.000 1.009 93 E HN 0.289 nan 8.360 nan 0.000 0.416 94 P HA 0.028 nan 4.420 nan 0.000 0.269 94 P C 0.687 177.997 177.300 0.017 0.000 1.209 94 P CA 0.656 63.767 63.100 0.018 0.000 0.776 94 P CB 0.494 32.204 31.700 0.017 0.000 0.876 95 G N 0.932 109.744 108.800 0.020 0.000 2.199 95 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 95 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 95 G C 0.266 175.174 174.900 0.013 0.000 0.982 95 G CA 0.073 45.183 45.100 0.016 0.000 0.632 95 G HN 0.610 nan 8.290 nan 0.000 0.529 96 T N 1.864 116.426 114.554 0.013 0.000 2.834 96 T HA 0.461 4.811 4.350 0.000 0.000 0.298 96 T C 1.023 175.729 174.700 0.009 0.000 0.966 96 T CA 0.006 62.112 62.100 0.010 0.000 1.141 96 T CB 0.942 69.817 68.868 0.011 0.000 0.905 96 T HN 0.315 nan 8.240 nan 0.000 0.535 97 I N 4.041 124.614 120.570 0.005 0.000 2.517 97 I HA 0.041 4.212 4.170 0.000 0.000 0.285 97 I C 1.826 177.943 176.117 0.001 0.000 1.106 97 I CA 0.026 61.327 61.300 0.001 0.000 1.402 97 I CB 0.970 38.970 38.000 0.000 0.000 1.399 97 I HN 0.838 nan 8.210 nan 0.000 0.535 98 T N 1.512 116.066 114.554 -0.001 0.000 3.038 98 T HA 0.143 4.493 4.350 0.000 0.000 0.244 98 T C 0.446 175.145 174.700 -0.001 0.000 1.016 98 T CA 0.102 62.204 62.100 0.004 0.000 1.098 98 T CB 0.138 69.014 68.868 0.013 0.000 0.954 98 T HN 0.745 nan 8.240 nan 0.000 0.469 99 C N 0.118 119.412 119.300 -0.009 0.000 3.295 99 C HA 0.880 5.340 4.460 0.000 0.000 0.341 99 C C -1.921 173.060 174.990 -0.015 0.000 1.418 99 C CA -1.590 57.422 59.018 -0.010 0.000 1.240 99 C CB 0.873 28.610 27.740 -0.005 0.000 1.562 99 C HN 0.546 nan 8.230 nan 0.000 0.457 100 L N 1.560 122.776 121.223 -0.011 0.000 2.409 100 L HA 0.862 5.202 4.340 0.000 0.000 0.272 100 L C 0.061 176.926 176.870 -0.008 0.000 0.980 100 L CA 0.173 55.013 54.840 0.000 0.000 0.826 100 L CB 1.642 43.702 42.059 0.001 0.000 1.268 100 L HN 1.326 nan 8.230 nan 0.000 0.407 101 G N 5.442 114.237 108.800 -0.009 0.000 2.388 101 G HA2 0.705 4.665 3.960 0.000 0.000 0.330 101 G HA3 0.705 4.665 3.960 0.000 0.000 0.330 101 G C -1.098 173.781 174.900 -0.035 0.000 1.142 101 G CA -0.487 44.590 45.100 -0.040 0.000 0.908 101 G HN 0.620 nan 8.290 nan 0.000 0.473 102 I N 1.141 121.663 120.570 -0.081 0.000 2.569 102 I HA 0.674 4.845 4.170 0.000 0.000 0.290 102 I C 0.574 176.571 176.117 -0.199 0.000 1.088 102 I CA -0.192 61.050 61.300 -0.096 0.000 1.047 102 I CB 2.078 40.033 38.000 -0.074 0.000 1.237 102 I HN 1.048 nan 8.210 nan 0.000 0.421 103 G N 6.398 115.041 108.800 -0.262 0.000 2.500 103 G HA2 -0.091 3.869 3.960 0.000 0.000 0.209 103 G HA3 -0.091 3.869 3.960 0.000 0.000 0.209 103 G C -3.227 171.389 174.900 -0.474 0.000 1.283 103 G CA -1.149 43.733 45.100 -0.363 0.000 0.960 103 G HN 0.384 nan 8.290 nan 0.000 0.528 104 P HA 0.505 nan 4.420 nan 0.000 0.268 104 P C 0.020 177.092 177.300 -0.379 0.000 1.205 104 P CA 1.097 63.804 63.100 -0.655 0.000 0.771 104 P CB 1.266 32.403 31.700 -0.938 0.000 0.858 105 A N 3.667 126.199 122.820 -0.479 0.000 2.610 105 A HA 0.671 4.991 4.320 0.000 0.000 0.291 105 A C -2.988 174.165 177.584 -0.720 0.000 1.086 105 A CA -1.815 49.709 52.037 -0.856 0.000 0.677 105 A CB 0.443 19.013 19.000 -0.718 0.000 1.278 105 A HN 0.237 nan 8.150 nan 0.000 0.414 106 P HA 0.040 nan 4.420 nan 0.000 0.264 106 P C 0.768 177.900 177.300 -0.281 0.000 1.183 106 P CA 0.515 63.338 63.100 -0.462 0.000 0.763 106 P CB 0.585 32.050 31.700 -0.391 0.000 0.807 107 E N 3.364 123.466 120.200 -0.164 0.000 2.086 107 E HA -0.371 3.979 4.350 0.000 0.000 0.200 107 E C 1.130 177.672 176.600 -0.096 0.000 1.012 107 E CA 1.864 58.201 56.400 -0.106 0.000 0.812 107 E CB -0.210 29.456 29.700 -0.056 0.000 0.743 107 E HN 0.339 nan 8.360 nan 0.000 0.453 108 N N 0.151 118.799 118.700 -0.086 0.000 2.223 108 N HA -0.117 4.624 4.740 0.000 0.000 0.185 108 N C 1.843 177.309 175.510 -0.073 0.000 1.016 108 N CA 0.943 53.955 53.050 -0.064 0.000 0.863 108 N CB -0.175 38.286 38.487 -0.043 0.000 0.983 108 N HN 0.256 nan 8.380 nan 0.000 0.429 109 L N -0.369 120.789 121.223 -0.109 0.000 2.072 109 L HA -0.070 4.271 4.340 0.000 0.000 0.205 109 L C 2.061 178.869 176.870 -0.103 0.000 1.079 109 L CA 0.680 55.459 54.840 -0.102 0.000 0.752 109 L CB -0.452 41.518 42.059 -0.148 0.000 0.906 109 L HN -0.011 nan 8.230 nan 0.000 0.436 110 V N -0.245 119.587 119.914 -0.136 0.000 2.307 110 V HA -0.272 3.848 4.120 0.000 0.000 0.245 110 V C 1.997 178.044 176.094 -0.079 0.000 1.045 110 V CA 1.857 64.087 62.300 -0.117 0.000 1.024 110 V CB -0.529 31.213 31.823 -0.136 0.000 0.651 110 V HN 0.412 nan 8.190 nan 0.000 0.449 111 D N 0.471 120.830 120.400 -0.068 0.000 2.263 111 D HA -0.111 4.530 4.640 0.000 0.000 0.208 111 D C 2.350 178.625 176.300 -0.041 0.000 0.971 111 D CA 1.553 55.525 54.000 -0.048 0.000 0.867 111 D CB -0.219 40.557 40.800 -0.040 0.000 0.929 111 D HN 0.615 nan 8.370 nan 0.000 0.492 112 S N -0.450 115.224 115.700 -0.043 0.000 2.474 112 S HA -0.037 4.433 4.470 0.000 0.000 0.235 112 S C 1.934 176.513 174.600 -0.036 0.000 0.997 112 S CA 0.390 58.569 58.200 -0.034 0.000 0.949 112 S CB -0.223 62.960 63.200 -0.030 0.000 0.766 112 S HN 0.272 nan 8.310 nan 0.000 0.517 113 I N 1.425 121.968 120.570 -0.045 0.000 3.039 113 I HA 0.033 4.203 4.170 0.000 0.000 0.270 113 I C 2.264 178.354 176.117 -0.044 0.000 1.150 113 I CA 1.251 62.522 61.300 -0.048 0.000 1.448 113 I CB -0.016 37.949 38.000 -0.060 0.000 1.197 113 I HN 0.488 nan 8.210 nan 0.000 0.450 114 T N -2.790 111.738 114.554 -0.043 0.000 3.040 114 T HA 0.202 4.552 4.350 0.000 0.000 0.266 114 T C 1.732 176.414 174.700 -0.029 0.000 1.005 114 T CA 0.387 62.466 62.100 -0.036 0.000 0.906 114 T CB 0.265 69.110 68.868 -0.038 0.000 1.082 114 T HN 0.259 nan 8.240 nan 0.000 0.531 115 G N 2.892 111.675 108.800 -0.029 0.000 2.501 115 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 115 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 115 G C 1.255 176.144 174.900 -0.018 0.000 1.114 115 G CA 1.126 46.212 45.100 -0.023 0.000 0.757 115 G HN 0.739 nan 8.290 nan 0.000 0.559 116 D N -0.278 120.111 120.400 -0.019 0.000 2.339 116 D HA 0.051 4.691 4.640 0.000 0.000 0.217 116 D C 0.990 177.281 176.300 -0.014 0.000 1.050 116 D CA -0.216 53.774 54.000 -0.016 0.000 0.856 116 D CB -0.117 40.673 40.800 -0.016 0.000 0.922 116 D HN 0.241 nan 8.370 nan 0.000 0.518 117 L N 0.637 121.851 121.223 -0.016 0.000 2.375 117 L HA 0.317 4.657 4.340 0.000 0.000 0.271 117 L C 0.702 177.565 176.870 -0.010 0.000 1.107 117 L CA -0.778 54.054 54.840 -0.014 0.000 0.806 117 L CB 1.152 43.202 42.059 -0.016 0.000 1.146 117 L HN -0.326 nan 8.230 nan 0.000 0.447 118 K N 2.235 122.630 120.400 -0.008 0.000 2.185 118 K HA 0.419 4.740 4.320 0.000 0.000 0.271 118 K C -0.575 176.022 176.600 -0.004 0.000 1.013 118 K CA -0.593 55.691 56.287 -0.006 0.000 0.943 118 K CB 0.981 33.478 32.500 -0.005 0.000 0.998 118 K HN 0.384 nan 8.250 nan 0.000 0.468 119 L N 3.057 124.279 121.223 -0.002 0.000 2.461 119 L HA 0.022 4.362 4.340 0.000 0.000 0.272 119 L C 0.553 177.424 176.870 0.001 0.000 1.197 119 L CA -0.403 54.438 54.840 0.000 0.000 0.836 119 L CB -0.016 42.044 42.059 0.002 0.000 1.105 119 L HN 0.471 nan 8.230 nan 0.000 0.477 120 L N 0.000 121.225 121.223 0.003 0.000 2.949 120 L HA 0.000 4.340 4.340 0.000 0.000 0.249 120 L CA 0.000 54.842 54.840 0.004 0.000 0.813 120 L CB 0.000 42.062 42.059 0.006 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502