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 1to4_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSNXMKAVCV MTGTAGVKGV VKFTQETDNG PVHVHAEFSG LKAGKHGFHV DATA SEQUENCE HEFGDTTNGc TSAGAHFNPT KQEHGAPEDS IRHVGDLGNV VAGADGNAVY DATA SEQUENCE NATDKLISLN GSHSIIGRSM VIHENEDDLG RGGHELSKVT GNAGGRLAcG DATA SEQUENCE VVGLAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -3 G C 0.000 174.905 174.900 0.009 0.000 0.946 -3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -2 S N 0.271 115.977 115.700 0.010 0.000 2.562 -2 S HA 0.345 4.813 4.470 -0.002 0.000 0.281 -2 S C 0.618 175.226 174.600 0.014 0.000 1.333 -2 S CA -0.446 57.760 58.200 0.011 0.000 1.052 -2 S CB -0.117 63.091 63.200 0.012 0.000 0.884 -2 S HN 0.496 nan 8.310 nan 0.000 0.506 2 K N 0.842 121.291 120.400 0.082 0.000 2.527 2 K HA 0.881 5.200 4.320 -0.002 0.000 0.260 2 K C -1.296 175.377 176.600 0.121 0.000 0.937 2 K CA -0.474 55.883 56.287 0.117 0.000 0.826 2 K CB 3.269 35.825 32.500 0.095 0.000 1.359 2 K HN 0.105 nan 8.250 nan 0.000 0.434 3 A N 0.965 123.908 122.820 0.205 0.000 2.594 3 A HA 0.852 5.170 4.320 -0.002 0.000 0.291 3 A C -1.742 176.055 177.584 0.355 0.000 1.105 3 A CA -0.729 51.438 52.037 0.217 0.000 0.694 3 A CB 2.090 21.147 19.000 0.095 0.000 1.291 3 A HN 0.393 nan 8.150 nan 0.000 0.410 4 V N -0.839 119.247 119.914 0.288 0.000 3.087 4 V HA 0.707 4.826 4.120 -0.002 0.000 0.306 4 V C -1.551 174.682 176.094 0.232 0.000 1.187 4 V CA -0.261 62.185 62.300 0.244 0.000 0.999 4 V CB 1.860 33.753 31.823 0.117 0.000 1.049 4 V HN 1.801 nan 8.190 nan 0.000 0.431 5 C N 5.355 124.769 119.300 0.190 0.000 2.505 5 C HA 0.740 5.198 4.460 -0.002 0.000 0.342 5 C C -0.853 174.174 174.990 0.062 0.000 1.121 5 C CA -0.354 58.757 59.018 0.156 0.000 1.306 5 C CB 0.566 28.464 27.740 0.264 0.000 1.897 5 C HN 0.824 nan 8.230 nan 0.000 0.446 6 V N 7.959 127.896 119.914 0.039 0.000 2.364 6 V HA 0.413 4.532 4.120 -0.002 0.000 0.272 6 V C 0.248 176.353 176.094 0.018 0.000 1.036 6 V CA 0.133 62.434 62.300 0.002 0.000 0.880 6 V CB 1.221 33.045 31.823 0.000 0.000 0.991 6 V HN 0.891 nan 8.190 nan 0.000 0.460 7 M N 5.517 125.122 119.600 0.009 0.000 2.205 7 M HA 0.582 5.061 4.480 -0.002 0.000 0.344 7 M C 0.036 176.361 176.300 0.043 0.000 1.085 7 M CA -0.130 55.205 55.300 0.059 0.000 1.001 7 M CB 1.946 34.642 32.600 0.161 0.000 1.626 7 M HN 0.826 nan 8.290 nan 0.000 0.442 8 T N -0.091 114.483 114.554 0.033 0.000 2.812 8 T HA 1.004 5.353 4.350 -0.002 0.000 0.294 8 T C -0.304 174.401 174.700 0.008 0.000 1.159 8 T CA -0.556 61.554 62.100 0.017 0.000 1.008 8 T CB 2.295 71.167 68.868 0.007 0.000 1.289 8 T HN 0.879 nan 8.240 nan 0.000 0.514 9 G N -0.421 108.379 108.800 -0.000 0.000 2.428 9 G HA2 0.486 4.445 3.960 -0.002 0.000 0.305 9 G HA3 0.486 4.445 3.960 -0.002 0.000 0.305 9 G C -0.149 174.746 174.900 -0.008 0.000 1.260 9 G CA 0.011 45.106 45.100 -0.009 0.000 0.853 9 G HN 1.373 nan 8.290 nan 0.000 0.480 10 T N -2.600 111.948 114.554 -0.010 0.000 3.215 10 T HA 0.553 4.901 4.350 -0.002 0.000 0.271 10 T C 1.073 175.768 174.700 -0.009 0.000 1.012 10 T CA 1.107 63.202 62.100 -0.008 0.000 0.899 10 T CB 0.866 69.731 68.868 -0.006 0.000 1.089 10 T HN 1.375 nan 8.240 nan 0.000 0.552 11 A N 0.475 123.287 122.820 -0.013 0.000 2.465 11 A HA 0.735 5.054 4.320 -0.002 0.000 0.255 11 A C 1.811 179.385 177.584 -0.017 0.000 1.274 11 A CA 0.043 52.071 52.037 -0.015 0.000 0.920 11 A CB -0.736 18.251 19.000 -0.021 0.000 1.033 11 A HN 1.250 nan 8.150 nan 0.000 0.516 12 G N -1.135 107.657 108.800 -0.013 0.000 2.148 12 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.254 12 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.254 12 G C 0.126 175.016 174.900 -0.016 0.000 0.981 12 G CA 0.367 45.460 45.100 -0.012 0.000 0.670 12 G HN 0.883 nan 8.290 nan 0.000 0.528 13 V N 1.207 121.110 119.914 -0.019 0.000 2.483 13 V HA 0.764 4.883 4.120 -0.002 0.000 0.295 13 V C 0.372 176.481 176.094 0.026 0.000 1.035 13 V CA 0.205 62.495 62.300 -0.015 0.000 0.896 13 V CB 1.743 33.526 31.823 -0.067 0.000 0.986 13 V HN 0.701 nan 8.190 nan 0.000 0.447 14 K N 2.937 123.376 120.400 0.064 0.000 2.533 14 K HA 0.944 5.263 4.320 -0.002 0.000 0.272 14 K C -0.478 176.161 176.600 0.066 0.000 0.985 14 K CA -0.777 55.546 56.287 0.061 0.000 0.876 14 K CB 2.707 35.211 32.500 0.006 0.000 1.452 14 K HN 0.908 nan 8.250 nan 0.000 0.439 15 G N -0.037 108.715 108.800 -0.081 0.000 2.495 15 G HA2 0.510 4.468 3.960 -0.002 0.000 0.294 15 G HA3 0.510 4.468 3.960 -0.002 0.000 0.294 15 G C -1.915 172.735 174.900 -0.416 0.000 1.397 15 G CA -0.678 44.145 45.100 -0.461 0.000 0.790 15 G HN 0.434 nan 8.290 nan 0.000 0.486 16 V N -0.355 119.229 119.914 -0.551 0.000 2.733 16 V HA 0.654 4.773 4.120 -0.002 0.000 0.306 16 V C -0.522 175.354 176.094 -0.362 0.000 1.084 16 V CA -0.680 61.433 62.300 -0.313 0.000 0.905 16 V CB 1.762 33.478 31.823 -0.178 0.000 1.010 16 V HN 0.755 nan 8.190 nan 0.000 0.424 17 V N 4.168 123.951 119.914 -0.219 0.000 2.555 17 V HA 0.590 4.708 4.120 -0.002 0.000 0.302 17 V C -0.272 175.658 176.094 -0.273 0.000 1.038 17 V CA -0.898 61.243 62.300 -0.264 0.000 0.887 17 V CB 1.941 33.665 31.823 -0.165 0.000 0.991 17 V HN 0.849 nan 8.190 nan 0.000 0.434 18 K N 3.746 123.949 120.400 -0.329 0.000 2.316 18 K HA 0.756 5.075 4.320 -0.002 0.000 0.251 18 K C -1.675 174.724 176.600 -0.334 0.000 0.934 18 K CA -0.412 55.770 56.287 -0.175 0.000 0.802 18 K CB 2.309 34.810 32.500 0.002 0.000 1.171 18 K HN 0.480 nan 8.250 nan 0.000 0.426 19 F N 0.388 120.411 119.950 0.122 0.000 2.565 19 F HA 0.372 4.896 4.527 -0.004 0.000 0.313 19 F C 0.268 176.137 175.800 0.115 0.000 1.091 19 F CA -0.796 57.282 58.000 0.130 0.000 0.915 19 F CB 2.378 41.436 39.000 0.097 0.000 1.208 19 F HN 0.428 nan 8.300 nan 0.000 0.453 20 T N -0.070 114.683 114.554 0.332 0.000 2.876 20 T HA 0.591 4.939 4.350 -0.002 0.000 0.289 20 T C -1.176 173.663 174.700 0.232 0.000 1.014 20 T CA -0.786 61.464 62.100 0.249 0.000 0.986 20 T CB 2.102 71.101 68.868 0.218 0.000 1.021 20 T HN 0.713 nan 8.240 nan 0.000 0.458 21 Q N 1.346 121.243 119.800 0.162 0.000 2.444 21 Q HA 0.260 4.598 4.340 -0.002 0.000 0.251 21 Q C 0.093 176.150 176.000 0.094 0.000 0.939 21 Q CA -0.384 55.484 55.803 0.109 0.000 0.740 21 Q CB 1.450 30.230 28.738 0.070 0.000 1.308 21 Q HN 0.884 nan 8.270 nan 0.000 0.461 22 E N 0.957 121.220 120.200 0.106 0.000 2.285 22 E HA -0.007 4.341 4.350 -0.002 0.000 0.194 22 E C 0.138 176.771 176.600 0.055 0.000 0.997 22 E CA 0.968 57.418 56.400 0.083 0.000 0.845 22 E CB 0.497 30.255 29.700 0.097 0.000 0.782 22 E HN 0.650 nan 8.360 nan 0.000 0.491 23 T N -2.524 112.057 114.554 0.046 0.000 2.906 23 T HA 0.176 4.525 4.350 -0.002 0.000 0.295 23 T C 0.257 174.969 174.700 0.021 0.000 1.061 23 T CA -0.827 61.290 62.100 0.029 0.000 1.000 23 T CB 2.087 70.970 68.868 0.025 0.000 1.103 23 T HN -0.237 nan 8.240 nan 0.000 0.486 24 D N 0.843 121.251 120.400 0.014 0.000 2.158 24 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 24 D C 1.198 177.497 176.300 -0.001 0.000 0.995 24 D CA 1.415 55.419 54.000 0.007 0.000 0.846 24 D CB 0.109 40.910 40.800 0.002 0.000 0.941 24 D HN 0.525 nan 8.370 nan 0.000 0.456 25 N N -0.605 118.092 118.700 -0.005 0.000 2.234 25 N HA 0.192 4.931 4.740 -0.002 0.000 0.227 25 N C 0.266 175.769 175.510 -0.011 0.000 1.151 25 N CA 0.054 53.094 53.050 -0.016 0.000 0.865 25 N CB 1.042 39.514 38.487 -0.025 0.000 1.066 25 N HN 0.093 nan 8.380 nan 0.000 0.515 26 G N 1.566 110.366 108.800 -0.000 0.000 2.616 26 G HA2 0.294 4.253 3.960 -0.002 0.000 0.268 26 G HA3 0.294 4.253 3.960 -0.002 0.000 0.268 26 G C -2.382 172.506 174.900 -0.019 0.000 1.213 26 G CA -0.674 44.425 45.100 -0.002 0.000 0.926 26 G HN -0.033 nan 8.290 nan 0.000 0.523 27 P HA 0.224 nan 4.420 nan 0.000 0.272 27 P C -0.563 176.638 177.300 -0.165 0.000 1.230 27 P CA -0.258 62.781 63.100 -0.101 0.000 0.788 27 P CB 1.310 32.923 31.700 -0.145 0.000 0.949 28 V N 3.256 123.102 119.914 -0.114 0.000 2.427 28 V HA 0.203 4.321 4.120 -0.002 0.000 0.286 28 V C 0.501 176.542 176.094 -0.088 0.000 1.034 28 V CA -0.571 61.709 62.300 -0.034 0.000 0.893 28 V CB 0.495 32.391 31.823 0.122 0.000 0.982 28 V HN 0.549 nan 8.190 nan 0.000 0.452 29 H N 3.422 122.599 119.070 0.177 0.000 2.562 29 H HA 0.472 5.027 4.556 -0.003 0.000 0.314 29 H C -0.604 174.841 175.328 0.194 0.000 1.079 29 H CA -0.252 55.890 56.048 0.157 0.000 1.349 29 H CB 1.835 31.661 29.762 0.107 0.000 1.432 29 H HN 0.371 nan 8.280 nan 0.000 0.479 30 V N 4.185 124.278 119.914 0.298 0.000 2.417 30 V HA 0.130 4.248 4.120 -0.002 0.000 0.291 30 V C -0.261 175.984 176.094 0.252 0.000 1.024 30 V CA -0.672 61.755 62.300 0.212 0.000 0.861 30 V CB 1.465 33.507 31.823 0.366 0.000 0.985 30 V HN 0.764 nan 8.190 nan 0.000 0.436 31 H N 3.230 122.305 119.070 0.009 0.000 2.609 31 H HA 0.820 5.375 4.556 -0.002 0.000 0.344 31 H C -0.518 174.786 175.328 -0.039 0.000 1.040 31 H CA 0.165 56.236 56.048 0.038 0.000 1.216 31 H CB 1.649 31.401 29.762 -0.016 0.000 1.529 31 H HN 0.929 nan 8.280 nan 0.000 0.519 32 A N 4.237 126.754 122.820 -0.506 0.000 2.475 32 A HA 0.639 4.957 4.320 -0.002 0.000 0.301 32 A C -1.179 176.045 177.584 -0.599 0.000 1.059 32 A CA -0.821 50.905 52.037 -0.518 0.000 0.710 32 A CB 1.616 20.375 19.000 -0.402 0.000 1.288 32 A HN 0.796 nan 8.150 nan 0.000 0.408 33 E N 0.286 120.098 120.200 -0.646 0.000 2.292 33 E HA 0.638 4.986 4.350 -0.002 0.000 0.272 33 E C -1.855 174.359 176.600 -0.643 0.000 0.881 33 E CA -0.185 55.957 56.400 -0.430 0.000 0.754 33 E CB 2.198 31.748 29.700 -0.249 0.000 1.201 33 E HN 0.489 nan 8.360 nan 0.000 0.425 34 F N 0.585 120.433 119.950 -0.169 0.000 2.613 34 F HA 0.511 5.033 4.527 -0.008 0.000 0.314 34 F C 0.050 175.777 175.800 -0.122 0.000 1.075 34 F CA -0.636 57.266 58.000 -0.162 0.000 0.945 34 F CB 2.221 41.087 39.000 -0.223 0.000 1.310 34 F HN 0.400 nan 8.300 nan 0.000 0.467 35 S N -0.611 115.150 115.700 0.102 0.000 2.595 35 S HA 0.713 5.182 4.470 -0.002 0.000 0.281 35 S C 0.072 174.677 174.600 0.009 0.000 1.117 35 S CA -0.337 57.882 58.200 0.031 0.000 0.873 35 S CB 1.629 64.832 63.200 0.005 0.000 1.108 35 S HN 1.786 nan 8.310 nan 0.000 0.477 36 G N 0.196 108.987 108.800 -0.014 0.000 2.143 36 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.249 36 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.249 36 G C -0.241 174.621 174.900 -0.063 0.000 0.981 36 G CA 0.261 45.343 45.100 -0.029 0.000 0.665 36 G HN 0.802 nan 8.290 nan 0.000 0.528 37 L N 0.177 121.340 121.223 -0.100 0.000 2.379 37 L HA 0.472 4.811 4.340 -0.002 0.000 0.269 37 L C 1.067 177.917 176.870 -0.033 0.000 1.084 37 L CA -0.878 53.851 54.840 -0.184 0.000 0.802 37 L CB 1.157 42.986 42.059 -0.383 0.000 1.175 37 L HN 0.185 nan 8.230 nan 0.000 0.448 38 K N 1.969 122.407 120.400 0.063 0.000 2.382 38 K HA 0.335 4.654 4.320 -0.002 0.000 0.275 38 K C -0.124 176.600 176.600 0.206 0.000 1.009 38 K CA -0.478 55.892 56.287 0.137 0.000 0.970 38 K CB 0.929 33.527 32.500 0.164 0.000 0.934 38 K HN 0.670 nan 8.250 nan 0.000 0.479 39 A N 2.902 125.783 122.820 0.101 0.000 2.531 39 A HA 0.434 4.753 4.320 -0.002 0.000 0.236 39 A C 0.693 178.312 177.584 0.059 0.000 1.062 39 A CA 0.826 52.910 52.037 0.079 0.000 0.760 39 A CB -0.630 18.393 19.000 0.038 0.000 0.995 39 A HN 1.119 nan 8.150 nan 0.000 0.501 40 G N 1.352 110.180 108.800 0.047 0.000 2.409 40 G HA2 -0.001 3.957 3.960 -0.002 0.000 0.421 40 G HA3 -0.001 3.957 3.960 -0.002 0.000 0.421 40 G C -0.605 174.260 174.900 -0.059 0.000 1.259 40 G CA -0.329 44.755 45.100 -0.027 0.000 1.011 40 G HN 0.872 nan 8.290 nan 0.000 0.497 41 K N 0.696 121.007 120.400 -0.148 0.000 2.218 41 K HA 0.548 4.867 4.320 -0.002 0.000 0.276 41 K C -0.621 175.752 176.600 -0.379 0.000 1.022 41 K CA -0.393 55.815 56.287 -0.132 0.000 0.946 41 K CB 0.699 33.164 32.500 -0.058 0.000 1.000 41 K HN 0.535 nan 8.250 nan 0.000 0.468 42 H N 0.508 119.554 119.070 -0.040 0.000 2.840 42 H HA 0.142 4.698 4.556 0.001 0.000 0.340 42 H C 0.056 175.366 175.328 -0.029 0.000 1.004 42 H CA -0.870 55.146 56.048 -0.053 0.000 1.288 42 H CB 1.823 31.491 29.762 -0.158 0.000 1.607 42 H HN 0.882 nan 8.280 nan 0.000 0.522 43 G N 2.011 110.887 108.800 0.127 0.000 2.321 43 G HA2 0.127 4.086 3.960 -0.002 0.000 0.237 43 G HA3 0.127 4.086 3.960 -0.002 0.000 0.237 43 G C -0.875 174.007 174.900 -0.029 0.000 1.282 43 G CA 0.249 45.382 45.100 0.055 0.000 0.886 43 G HN 0.379 nan 8.290 nan 0.000 0.528 44 F N 2.953 122.531 119.950 -0.619 0.000 2.671 44 F HA 0.548 5.072 4.527 -0.005 0.000 0.332 44 F C -0.592 174.847 175.800 -0.603 0.000 1.189 44 F CA -1.135 56.559 58.000 -0.509 0.000 0.988 44 F CB 1.149 39.926 39.000 -0.371 0.000 1.258 44 F HN 0.668 nan 8.300 nan 0.000 0.471 45 H N 2.546 121.532 119.070 -0.140 0.000 3.008 45 H HA 0.668 5.223 4.556 -0.003 0.000 0.354 45 H C -1.360 173.879 175.328 -0.148 0.000 1.252 45 H CA -1.337 54.566 56.048 -0.240 0.000 1.117 45 H CB 1.758 31.293 29.762 -0.379 0.000 1.857 45 H HN 0.258 nan 8.280 nan 0.000 0.547 46 V N 2.243 122.161 119.914 0.007 0.000 2.432 46 V HA 0.147 4.266 4.120 -0.002 0.000 0.275 46 V C 0.159 176.310 176.094 0.094 0.000 1.043 46 V CA -0.368 61.956 62.300 0.041 0.000 0.925 46 V CB 0.350 32.183 31.823 0.016 0.000 0.985 46 V HN 0.683 nan 8.190 nan 0.000 0.466 47 H N 2.474 121.535 119.070 -0.016 0.000 2.525 47 H HA 0.242 4.799 4.556 0.002 0.000 0.340 47 H C 0.835 176.092 175.328 -0.118 0.000 1.168 47 H CA -0.468 55.578 56.048 -0.002 0.000 1.247 47 H CB 2.305 32.096 29.762 0.047 0.000 1.568 47 H HN 0.771 nan 8.280 nan 0.000 0.536 48 E N 2.173 122.291 120.200 -0.136 0.000 2.058 48 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 48 E C -0.438 175.843 176.600 -0.532 0.000 0.997 48 E CA 1.150 57.286 56.400 -0.440 0.000 0.801 48 E CB 0.221 29.439 29.700 -0.803 0.000 0.746 48 E HN 0.316 nan 8.360 nan 0.000 0.450 49 F N -0.936 119.032 119.950 0.031 0.000 2.422 49 F HA 0.403 4.928 4.527 -0.004 0.000 0.333 49 F C 1.125 176.916 175.800 -0.015 0.000 1.095 49 F CA -0.682 57.315 58.000 -0.004 0.000 1.038 49 F CB 1.693 40.703 39.000 0.016 0.000 1.156 49 F HN -0.106 nan 8.300 nan 0.000 0.483 50 G N 0.726 109.621 108.800 0.158 0.000 3.474 50 G HA2 0.001 3.960 3.960 -0.002 0.000 0.269 50 G HA3 0.001 3.960 3.960 -0.002 0.000 0.269 50 G C -0.666 174.279 174.900 0.075 0.000 1.339 50 G CA -0.074 45.068 45.100 0.070 0.000 1.258 50 G HN 0.507 nan 8.290 nan 0.000 0.560 51 D N 0.577 121.045 120.400 0.113 0.000 2.427 51 D HA 0.220 4.858 4.640 -0.002 0.000 0.226 51 D C 1.497 177.829 176.300 0.053 0.000 1.076 51 D CA -0.402 53.637 54.000 0.065 0.000 0.849 51 D CB 1.324 42.154 40.800 0.050 0.000 1.052 51 D HN 0.084 nan 8.370 nan 0.000 0.515 52 T N -0.516 114.055 114.554 0.028 0.000 3.086 52 T HA 0.062 4.411 4.350 -0.002 0.000 0.250 52 T C 1.064 175.769 174.700 0.008 0.000 1.074 52 T CA -0.127 61.983 62.100 0.016 0.000 0.988 52 T CB -0.381 68.493 68.868 0.010 0.000 0.988 52 T HN 0.396 nan 8.240 nan 0.000 0.530 53 T N 1.642 116.200 114.554 0.008 0.000 2.855 53 T HA 0.166 4.514 4.350 -0.002 0.000 0.314 53 T C 0.372 175.074 174.700 0.003 0.000 1.077 53 T CA -0.354 61.746 62.100 0.002 0.000 1.095 53 T CB -0.034 68.832 68.868 -0.004 0.000 0.987 53 T HN 0.372 nan 8.240 nan 0.000 0.546 54 N N 0.378 119.079 118.700 0.000 0.000 2.780 54 N HA -0.156 4.582 4.740 -0.002 0.000 0.248 54 N C 0.784 176.295 175.510 0.002 0.000 1.102 54 N CA 1.139 54.191 53.050 0.002 0.000 0.697 54 N CB -1.774 36.716 38.487 0.004 0.000 1.028 54 N HN 1.727 nan 8.380 nan 0.000 0.554 55 G N -0.741 108.058 108.800 -0.002 0.000 2.366 55 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.299 55 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.299 55 G C 1.012 175.904 174.900 -0.014 0.000 1.020 55 G CA 0.732 45.828 45.100 -0.007 0.000 1.026 55 G HN 1.221 nan 8.290 nan 0.000 0.512 56 c N -2.582 116.009 118.600 -0.015 0.000 4.784 56 c HA -0.294 4.275 4.570 -0.002 0.000 0.261 56 c C 2.653 176.735 174.090 -0.013 0.000 1.492 56 c CA 2.216 58.526 56.329 -0.031 0.000 1.622 56 c CB -2.374 40.092 42.510 -0.072 0.000 1.855 56 c HN 1.818 nan 8.230 nan 0.000 0.662 57 T N -3.502 111.058 114.554 0.010 0.000 3.118 57 T HA 0.078 4.427 4.350 -0.002 0.000 0.260 57 T C 0.971 175.707 174.700 0.060 0.000 1.139 57 T CA 1.591 63.712 62.100 0.034 0.000 1.085 57 T CB -0.060 68.825 68.868 0.028 0.000 0.934 57 T HN 0.582 nan 8.240 nan 0.000 0.518 58 S N 0.324 116.061 115.700 0.062 0.000 2.554 58 S HA 0.553 5.022 4.470 -0.002 0.000 0.226 58 S C 2.009 176.720 174.600 0.185 0.000 0.980 58 S CA 0.043 58.296 58.200 0.089 0.000 0.939 58 S CB 0.143 63.363 63.200 0.034 0.000 0.832 58 S HN 0.678 nan 8.310 nan 0.000 0.486 59 A N 1.509 124.431 122.820 0.170 0.000 2.168 59 A HA 0.492 4.811 4.320 -0.002 0.000 0.215 59 A C 1.428 179.218 177.584 0.343 0.000 1.152 59 A CA 0.847 53.017 52.037 0.221 0.000 0.716 59 A CB -0.869 18.166 19.000 0.057 0.000 0.794 59 A HN 0.809 nan 8.150 nan 0.000 0.465 60 G N -1.848 107.175 108.800 0.373 0.000 2.681 60 G HA2 0.283 4.242 3.960 -0.002 0.000 0.220 60 G HA3 0.283 4.242 3.960 -0.002 0.000 0.220 60 G C 0.292 175.349 174.900 0.262 0.000 1.353 60 G CA -0.322 44.971 45.100 0.321 0.000 0.872 60 G HN 1.610 nan 8.290 nan 0.000 0.557 61 A N -0.927 121.930 122.820 0.061 0.000 2.249 61 A HA 0.696 5.015 4.320 -0.002 0.000 0.281 61 A C 0.649 178.109 177.584 -0.206 0.000 1.127 61 A CA 0.284 52.287 52.037 -0.058 0.000 0.833 61 A CB 0.001 18.905 19.000 -0.159 0.000 1.140 61 A HN 0.995 nan 8.150 nan 0.000 0.502 62 H N -0.932 117.783 119.070 -0.592 0.000 2.972 62 H HA 0.049 4.604 4.556 -0.003 0.000 0.343 62 H C -0.467 174.625 175.328 -0.393 0.000 1.054 62 H CA -0.122 55.544 56.048 -0.638 0.000 1.412 62 H CB 0.311 29.733 29.762 -0.567 0.000 1.385 62 H HN 0.509 nan 8.280 nan 0.000 0.600 63 F N 3.473 123.260 119.950 -0.272 0.000 2.571 63 F HA -0.041 4.486 4.527 -0.001 0.000 0.384 63 F C 0.268 175.929 175.800 -0.232 0.000 1.058 63 F CA -0.335 57.519 58.000 -0.243 0.000 1.200 63 F CB -0.055 38.834 39.000 -0.185 0.000 1.077 63 F HN 0.484 nan 8.300 nan 0.000 0.558 64 N N 7.849 126.207 118.700 -0.570 0.000 2.673 64 N HA 0.302 5.040 4.740 -0.002 0.000 0.265 64 N C -2.178 173.042 175.510 -0.482 0.000 1.709 64 N CA -1.411 51.333 53.050 -0.510 0.000 0.792 64 N CB 0.547 38.794 38.487 -0.401 0.000 1.286 64 N HN 0.262 nan 8.380 nan 0.000 0.506 65 P HA -0.046 nan 4.420 nan 0.000 0.223 65 P C 0.787 177.939 177.300 -0.247 0.000 1.151 65 P CA 1.062 63.908 63.100 -0.423 0.000 0.787 65 P CB 0.058 31.465 31.700 -0.488 0.000 0.788 66 T N -3.864 110.529 114.554 -0.269 0.000 3.107 66 T HA 0.145 4.494 4.350 -0.002 0.000 0.249 66 T C 0.667 175.315 174.700 -0.086 0.000 1.096 66 T CA -0.399 61.623 62.100 -0.131 0.000 1.012 66 T CB -0.800 68.003 68.868 -0.109 0.000 0.977 66 T HN 0.061 nan 8.240 nan 0.000 0.527 67 K N 1.428 121.770 120.400 -0.096 0.000 3.419 67 K HA -0.176 4.143 4.320 -0.002 0.000 0.272 67 K C -0.208 176.384 176.600 -0.014 0.000 0.973 67 K CA 0.367 56.624 56.287 -0.049 0.000 0.749 67 K CB -1.391 31.084 32.500 -0.041 0.000 1.403 67 K HN 0.650 nan 8.250 nan 0.000 0.456 68 Q N 0.161 119.974 119.800 0.022 0.000 2.418 68 Q HA 0.342 4.681 4.340 -0.002 0.000 0.276 68 Q C -0.162 175.860 176.000 0.037 0.000 1.081 68 Q CA -0.995 54.812 55.803 0.007 0.000 0.864 68 Q CB 1.647 30.360 28.738 -0.042 0.000 1.384 68 Q HN 0.210 nan 8.270 nan 0.000 0.467 69 E N 0.361 120.515 120.200 -0.075 0.000 2.345 69 E HA 0.077 4.426 4.350 -0.002 0.000 0.259 69 E C -0.767 175.523 176.600 -0.518 0.000 1.117 69 E CA -0.312 56.002 56.400 -0.144 0.000 0.913 69 E CB 0.578 30.228 29.700 -0.083 0.000 1.057 69 E HN 0.361 nan 8.360 nan 0.000 0.432 70 H N -0.504 118.156 119.070 -0.684 0.000 2.815 70 H HA 0.322 4.876 4.556 -0.002 0.000 0.350 70 H C -0.066 175.063 175.328 -0.332 0.000 1.080 70 H CA 1.039 56.638 56.048 -0.748 0.000 1.433 70 H CB 0.538 30.101 29.762 -0.331 0.000 1.432 70 H HN 0.508 nan 8.280 nan 0.000 0.592 71 G N 1.676 109.966 108.800 -0.850 0.000 2.782 71 G HA2 0.584 4.542 3.960 -0.002 0.000 0.304 71 G HA3 0.584 4.542 3.960 -0.002 0.000 0.304 71 G C -1.363 173.282 174.900 -0.424 0.000 1.315 71 G CA -0.412 44.405 45.100 -0.471 0.000 0.791 71 G HN 0.870 nan 8.290 nan 0.000 0.519 72 A N -0.196 122.515 122.820 -0.181 0.000 2.286 72 A HA 0.731 5.050 4.320 -0.002 0.000 0.286 72 A C -1.274 176.279 177.584 -0.051 0.000 1.097 72 A CA -1.135 50.857 52.037 -0.075 0.000 0.821 72 A CB 0.876 19.865 19.000 -0.019 0.000 1.076 72 A HN 0.296 nan 8.150 nan 0.000 0.490 73 P HA -0.194 nan 4.420 nan 0.000 0.217 73 P C 1.111 178.421 177.300 0.018 0.000 1.148 73 P CA 1.660 64.781 63.100 0.034 0.000 0.828 73 P CB 0.141 31.898 31.700 0.095 0.000 0.783 74 E N -0.723 119.486 120.200 0.014 0.000 2.427 74 E HA -0.055 4.294 4.350 -0.002 0.000 0.196 74 E C -0.087 176.509 176.600 -0.007 0.000 1.028 74 E CA 0.598 57.003 56.400 0.008 0.000 0.864 74 E CB -0.775 28.932 29.700 0.012 0.000 0.813 74 E HN 0.220 nan 8.360 nan 0.000 0.514 75 D N 1.894 122.279 120.400 -0.024 0.000 2.362 75 D HA 0.006 4.644 4.640 -0.002 0.000 0.242 75 D C 1.239 177.517 176.300 -0.037 0.000 1.132 75 D CA 0.486 54.464 54.000 -0.036 0.000 0.907 75 D CB 1.589 42.352 40.800 -0.062 0.000 1.195 75 D HN 0.094 nan 8.370 nan 0.000 0.429 76 S N 0.835 116.516 115.700 -0.032 0.000 2.387 76 S HA -0.061 4.408 4.470 -0.002 0.000 0.226 76 S C 1.081 175.655 174.600 -0.043 0.000 1.026 76 S CA 0.385 58.568 58.200 -0.028 0.000 0.972 76 S CB -0.114 63.073 63.200 -0.021 0.000 0.814 76 S HN 0.445 nan 8.310 nan 0.000 0.477 77 I N 3.537 124.071 120.570 -0.060 0.000 2.297 77 I HA 0.471 4.639 4.170 -0.002 0.000 0.291 77 I C 0.116 176.152 176.117 -0.136 0.000 1.033 77 I CA -0.491 60.758 61.300 -0.084 0.000 1.253 77 I CB 0.479 38.433 38.000 -0.077 0.000 1.396 77 I HN 0.416 nan 8.210 nan 0.000 0.476 78 R N 2.947 123.354 120.500 -0.155 0.000 2.728 78 R HA 0.436 4.775 4.340 -0.002 0.000 0.274 78 R C -1.402 174.792 176.300 -0.176 0.000 1.032 78 R CA -1.096 54.862 56.100 -0.237 0.000 0.866 78 R CB 0.908 31.103 30.300 -0.175 0.000 1.263 78 R HN 0.400 nan 8.270 nan 0.000 0.475 79 H N 0.017 119.017 119.070 -0.115 0.000 2.707 79 H HA 0.097 4.652 4.556 -0.002 0.000 0.359 79 H C 1.125 176.362 175.328 -0.152 0.000 1.113 79 H CA -0.455 55.519 56.048 -0.124 0.000 1.422 79 H CB 1.571 31.312 29.762 -0.035 0.000 1.443 79 H HN 0.304 nan 8.280 nan 0.000 0.591 80 V N 2.741 122.573 119.914 -0.136 0.000 2.380 80 V HA -0.233 3.886 4.120 -0.002 0.000 0.251 80 V C 2.290 178.374 176.094 -0.016 0.000 1.063 80 V CA 2.366 64.549 62.300 -0.195 0.000 1.055 80 V CB -0.693 30.801 31.823 -0.548 0.000 0.657 80 V HN 1.081 nan 8.190 nan 0.000 0.455 81 G N -0.707 108.116 108.800 0.037 0.000 2.848 81 G HA2 -0.076 3.882 3.960 -0.002 0.000 0.208 81 G HA3 -0.076 3.882 3.960 -0.002 0.000 0.208 81 G C 0.164 175.109 174.900 0.076 0.000 1.152 81 G CA -0.072 45.085 45.100 0.095 0.000 0.789 81 G HN 0.461 nan 8.290 nan 0.000 0.531 82 D N 0.670 121.129 120.400 0.099 0.000 2.344 82 D HA 0.217 4.855 4.640 -0.002 0.000 0.253 82 D C 0.969 177.342 176.300 0.122 0.000 1.255 82 D CA 0.030 54.112 54.000 0.136 0.000 0.894 82 D CB 1.384 42.177 40.800 -0.011 0.000 1.067 82 D HN 0.098 nan 8.370 nan 0.000 0.492 83 L N 1.546 122.852 121.223 0.139 0.000 2.857 83 L HA 0.255 4.593 4.340 -0.002 0.000 0.249 83 L C 1.500 178.541 176.870 0.285 0.000 1.172 83 L CA -0.263 54.672 54.840 0.158 0.000 0.980 83 L CB -0.083 41.964 42.059 -0.020 0.000 1.299 83 L HN 0.583 nan 8.230 nan 0.000 0.535 84 G N 1.166 110.115 108.800 0.247 0.000 2.514 84 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.265 84 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.265 84 G C -0.202 174.843 174.900 0.242 0.000 1.150 84 G CA -0.372 44.880 45.100 0.253 0.000 0.959 84 G HN 0.294 nan 8.290 nan 0.000 0.556 85 N N -0.410 118.450 118.700 0.267 0.000 2.269 85 N HA 0.557 5.296 4.740 -0.002 0.000 0.304 85 N C -0.657 174.999 175.510 0.243 0.000 1.072 85 N CA -0.357 52.810 53.050 0.196 0.000 0.802 85 N CB 2.366 40.929 38.487 0.128 0.000 1.348 85 N HN 0.483 nan 8.380 nan 0.000 0.484 86 V N 1.789 121.746 119.914 0.072 0.000 2.465 86 V HA 0.293 4.412 4.120 -0.002 0.000 0.279 86 V C 0.083 176.220 176.094 0.072 0.000 1.045 86 V CA -0.615 61.693 62.300 0.012 0.000 0.938 86 V CB 1.684 33.258 31.823 -0.415 0.000 0.986 86 V HN 0.311 nan 8.190 nan 0.000 0.467 87 V N 4.869 124.842 119.914 0.099 0.000 2.347 87 V HA 0.636 4.755 4.120 -0.002 0.000 0.280 87 V C 0.488 176.625 176.094 0.072 0.000 1.021 87 V CA -0.525 61.824 62.300 0.082 0.000 0.847 87 V CB 1.311 33.172 31.823 0.063 0.000 0.990 87 V HN 0.963 nan 8.190 nan 0.000 0.444 88 A N 4.210 127.089 122.820 0.098 0.000 2.309 88 A HA 0.801 5.120 4.320 -0.002 0.000 0.298 88 A C 0.723 178.340 177.584 0.054 0.000 1.165 88 A CA 0.137 52.214 52.037 0.066 0.000 0.821 88 A CB 0.833 19.876 19.000 0.072 0.000 1.102 88 A HN 0.956 nan 8.150 nan 0.000 0.500 89 G N -0.149 108.673 108.800 0.036 0.000 2.588 89 G HA2 0.460 4.419 3.960 -0.002 0.000 0.278 89 G HA3 0.460 4.419 3.960 -0.002 0.000 0.278 89 G C 1.154 176.070 174.900 0.026 0.000 1.307 89 G CA 0.140 45.256 45.100 0.028 0.000 1.016 89 G HN 1.366 nan 8.290 nan 0.000 0.503 90 A N -0.219 122.613 122.820 0.020 0.000 1.978 90 A HA -0.088 4.231 4.320 -0.002 0.000 0.220 90 A C 1.896 179.490 177.584 0.016 0.000 1.170 90 A CA 2.242 54.290 52.037 0.018 0.000 0.636 90 A CB -0.423 18.585 19.000 0.014 0.000 0.810 90 A HN 0.658 nan 8.150 nan 0.000 0.448 91 D N -2.014 118.394 120.400 0.014 0.000 2.363 91 D HA 0.226 4.865 4.640 -0.002 0.000 0.226 91 D C 1.222 177.527 176.300 0.009 0.000 1.020 91 D CA 1.026 55.032 54.000 0.010 0.000 0.892 91 D CB -0.679 40.126 40.800 0.008 0.000 0.900 91 D HN 0.809 nan 8.370 nan 0.000 0.531 92 G N -0.234 108.573 108.800 0.012 0.000 2.176 92 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.253 92 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.253 92 G C 0.114 175.012 174.900 -0.002 0.000 0.979 92 G CA 0.023 45.124 45.100 0.002 0.000 0.641 92 G HN 0.431 nan 8.290 nan 0.000 0.530 93 N N 0.884 119.590 118.700 0.009 0.000 2.508 93 N HA 0.719 5.458 4.740 -0.002 0.000 0.285 93 N C 0.074 175.599 175.510 0.026 0.000 1.144 93 N CA 0.687 53.747 53.050 0.017 0.000 0.978 93 N CB 1.702 40.196 38.487 0.012 0.000 1.180 93 N HN 0.946 nan 8.380 nan 0.000 0.484 94 A N 0.584 123.433 122.820 0.047 0.000 2.486 94 A HA 0.638 4.957 4.320 -0.002 0.000 0.300 94 A C -1.157 176.455 177.584 0.047 0.000 1.048 94 A CA -0.575 51.496 52.037 0.058 0.000 0.696 94 A CB 1.234 20.273 19.000 0.065 0.000 1.278 94 A HN 0.325 nan 8.150 nan 0.000 0.405 95 V N 1.971 121.904 119.914 0.032 0.000 2.588 95 V HA 0.544 4.663 4.120 -0.002 0.000 0.304 95 V C -1.254 174.862 176.094 0.036 0.000 1.042 95 V CA -0.448 61.843 62.300 -0.014 0.000 0.877 95 V CB 1.503 33.329 31.823 0.006 0.000 0.996 95 V HN 0.876 nan 8.190 nan 0.000 0.425 96 Y N 4.763 124.957 120.300 -0.178 0.000 2.425 96 Y HA 0.635 5.185 4.550 -0.000 0.000 0.344 96 Y C -0.502 175.351 175.900 -0.079 0.000 0.969 96 Y CA -0.707 57.331 58.100 -0.103 0.000 1.052 96 Y CB 1.988 40.373 38.460 -0.125 0.000 1.215 96 Y HN 0.644 nan 8.280 nan 0.000 0.451 97 N N 3.993 122.482 118.700 -0.352 0.000 2.310 97 N HA 0.782 5.521 4.740 -0.002 0.000 0.292 97 N C -1.812 173.491 175.510 -0.346 0.000 1.049 97 N CA -0.493 52.464 53.050 -0.155 0.000 0.849 97 N CB 2.162 40.654 38.487 0.008 0.000 1.532 97 N HN 0.803 nan 8.380 nan 0.000 0.479 98 A N 0.763 123.531 122.820 -0.086 0.000 2.612 98 A HA 0.721 5.039 4.320 -0.002 0.000 0.293 98 A C -1.088 176.575 177.584 0.131 0.000 1.075 98 A CA -0.519 51.506 52.037 -0.021 0.000 0.680 98 A CB 1.533 20.539 19.000 0.009 0.000 1.279 98 A HN 0.351 nan 8.150 nan 0.000 0.411 99 T N 1.364 115.978 114.554 0.099 0.000 2.786 99 T HA 0.579 4.928 4.350 -0.002 0.000 0.283 99 T C -1.333 173.393 174.700 0.043 0.000 0.992 99 T CA 0.063 62.196 62.100 0.055 0.000 0.954 99 T CB 1.032 69.933 68.868 0.055 0.000 0.934 99 T HN 0.660 nan 8.240 nan 0.000 0.440 100 D N 1.402 121.825 120.400 0.039 0.000 2.498 100 D HA 0.417 5.056 4.640 -0.002 0.000 0.247 100 D C 0.540 176.861 176.300 0.035 0.000 1.070 100 D CA -0.702 53.337 54.000 0.065 0.000 0.842 100 D CB 1.343 42.217 40.800 0.123 0.000 1.361 100 D HN 0.258 nan 8.370 nan 0.000 0.484 101 K N 2.539 122.963 120.400 0.040 0.000 2.358 101 K HA 0.193 4.511 4.320 -0.002 0.000 0.197 101 K C 0.973 177.615 176.600 0.069 0.000 1.025 101 K CA -0.171 56.137 56.287 0.034 0.000 1.104 101 K CB 0.754 33.267 32.500 0.022 0.000 0.855 101 K HN 0.353 nan 8.250 nan 0.000 0.531 102 L N 1.157 122.438 121.223 0.096 0.000 2.200 102 L HA 0.217 4.556 4.340 -0.002 0.000 0.200 102 L C 1.338 178.343 176.870 0.226 0.000 1.072 102 L CA 0.727 55.664 54.840 0.162 0.000 0.787 102 L CB -0.444 41.664 42.059 0.082 0.000 0.957 102 L HN 0.157 nan 8.230 nan 0.000 0.459 103 I N -2.174 118.483 120.570 0.145 0.000 3.060 103 I HA 0.309 4.477 4.170 -0.002 0.000 0.285 103 I C 0.415 176.609 176.117 0.129 0.000 1.190 103 I CA 0.104 61.493 61.300 0.148 0.000 1.363 103 I CB 1.062 39.122 38.000 0.099 0.000 1.396 103 I HN 0.006 nan 8.210 nan 0.000 0.607 104 S N 2.622 118.385 115.700 0.105 0.000 2.625 104 S HA 0.563 5.032 4.470 -0.002 0.000 0.271 104 S C -0.122 174.469 174.600 -0.015 0.000 1.161 104 S CA -0.907 57.325 58.200 0.053 0.000 0.820 104 S CB 1.598 64.842 63.200 0.074 0.000 1.137 104 S HN 0.708 nan 8.310 nan 0.000 0.470 105 L N 1.948 123.157 121.223 -0.024 0.000 2.728 105 L HA 0.483 4.822 4.340 -0.002 0.000 0.238 105 L C 0.011 176.865 176.870 -0.026 0.000 1.143 105 L CA -0.056 54.750 54.840 -0.056 0.000 0.937 105 L CB -0.257 41.780 42.059 -0.036 0.000 1.225 105 L HN 0.442 nan 8.230 nan 0.000 0.507 106 N N -0.334 118.365 118.700 -0.002 0.000 2.610 106 N HA 0.506 5.245 4.740 -0.002 0.000 0.264 106 N C -0.007 175.515 175.510 0.020 0.000 1.348 106 N CA 0.353 53.405 53.050 0.005 0.000 0.819 106 N CB 2.454 40.942 38.487 0.002 0.000 1.521 106 N HN 0.072 nan 8.380 nan 0.000 0.497 107 G N 0.654 109.465 108.800 0.018 0.000 2.645 107 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.246 107 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.246 107 G C 0.881 175.827 174.900 0.075 0.000 1.322 107 G CA 0.481 45.596 45.100 0.025 0.000 0.898 107 G HN 0.849 nan 8.290 nan 0.000 0.573 108 S N -1.558 114.195 115.700 0.089 0.000 2.423 108 S HA -0.057 4.411 4.470 -0.002 0.000 0.231 108 S C 1.487 176.316 174.600 0.381 0.000 1.014 108 S CA 1.890 60.206 58.200 0.192 0.000 0.965 108 S CB -0.326 62.972 63.200 0.164 0.000 0.785 108 S HN 0.776 nan 8.310 nan 0.000 0.495 109 H N 0.943 120.094 119.070 0.135 0.000 2.524 109 H HA 0.344 4.898 4.556 -0.002 0.000 0.280 109 H C 0.489 175.972 175.328 0.258 0.000 1.018 109 H CA -0.126 56.061 56.048 0.233 0.000 1.165 109 H CB 0.200 30.021 29.762 0.099 0.000 1.411 109 H HN 0.365 nan 8.280 nan 0.000 0.569 110 S N 1.657 117.494 115.700 0.228 0.000 2.546 110 S HA -0.003 4.466 4.470 -0.002 0.000 0.290 110 S C 1.433 175.953 174.600 -0.133 0.000 1.290 110 S CA -0.498 57.724 58.200 0.037 0.000 1.069 110 S CB 0.137 63.333 63.200 -0.006 0.000 0.846 110 S HN 0.524 nan 8.310 nan 0.000 0.495 111 I N 3.365 123.807 120.570 -0.213 0.000 3.883 111 I HA 0.353 4.521 4.170 -0.002 0.000 0.326 111 I C -0.149 175.774 176.117 -0.322 0.000 1.283 111 I CA -0.531 60.544 61.300 -0.374 0.000 1.161 111 I CB 0.000 37.778 38.000 -0.370 0.000 1.012 111 I HN 0.374 nan 8.210 nan 0.000 0.421 112 I N 3.754 124.186 120.570 -0.230 0.000 2.668 112 I HA 0.101 4.270 4.170 -0.002 0.000 0.285 112 I C 1.563 177.594 176.117 -0.143 0.000 1.168 112 I CA 1.278 62.480 61.300 -0.163 0.000 1.424 112 I CB -0.368 37.571 38.000 -0.102 0.000 1.377 112 I HN 0.610 nan 8.210 nan 0.000 0.560 113 G N 6.082 114.819 108.800 -0.106 0.000 2.179 113 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.260 113 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.260 113 G C 0.643 175.491 174.900 -0.086 0.000 0.977 113 G CA -0.068 44.988 45.100 -0.073 0.000 0.641 113 G HN 0.596 nan 8.290 nan 0.000 0.533 114 R N -0.328 120.081 120.500 -0.152 0.000 2.730 114 R HA 0.764 5.103 4.340 -0.002 0.000 0.228 114 R C -0.018 176.235 176.300 -0.078 0.000 1.312 114 R CA 0.018 56.019 56.100 -0.165 0.000 1.093 114 R CB 0.852 30.927 30.300 -0.374 0.000 1.583 114 R HN 0.222 nan 8.270 nan 0.000 0.535 115 S N 0.147 115.823 115.700 -0.040 0.000 2.532 115 S HA 0.502 4.971 4.470 -0.002 0.000 0.301 115 S C -0.727 173.895 174.600 0.037 0.000 1.083 115 S CA -0.770 57.439 58.200 0.014 0.000 1.025 115 S CB 0.964 64.184 63.200 0.033 0.000 1.056 115 S HN 0.276 nan 8.310 nan 0.000 0.494 116 M N 3.752 123.390 119.600 0.063 0.000 2.264 116 M HA 0.531 5.009 4.480 -0.002 0.000 0.352 116 M C -0.904 175.441 176.300 0.075 0.000 1.173 116 M CA -0.691 54.662 55.300 0.088 0.000 1.075 116 M CB 1.048 33.771 32.600 0.205 0.000 1.621 116 M HN 0.392 nan 8.290 nan 0.000 0.457 117 V N 4.346 124.291 119.914 0.052 0.000 2.709 117 V HA 0.577 4.696 4.120 -0.002 0.000 0.308 117 V C -0.725 175.368 176.094 -0.001 0.000 1.062 117 V CA -0.838 61.411 62.300 -0.085 0.000 0.901 117 V CB 2.806 34.372 31.823 -0.429 0.000 1.003 117 V HN 0.857 nan 8.190 nan 0.000 0.425 118 I N 3.634 124.140 120.570 -0.106 0.000 2.433 118 I HA 0.563 4.732 4.170 -0.002 0.000 0.292 118 I C -0.383 175.587 176.117 -0.245 0.000 1.001 118 I CA -0.266 60.944 61.300 -0.150 0.000 1.119 118 I CB 1.086 38.812 38.000 -0.457 0.000 1.289 118 I HN 0.677 nan 8.210 nan 0.000 0.438 119 H N 5.051 124.116 119.070 -0.008 0.000 2.544 119 H HA 0.175 4.732 4.556 0.002 0.000 0.342 119 H C 0.165 175.577 175.328 0.139 0.000 1.185 119 H CA -0.412 55.676 56.048 0.067 0.000 1.264 119 H CB 1.896 31.733 29.762 0.124 0.000 1.607 119 H HN 0.672 nan 8.280 nan 0.000 0.550 120 E N 0.817 121.166 120.200 0.249 0.000 2.077 120 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 120 E C -0.216 176.481 176.600 0.162 0.000 0.989 120 E CA 0.923 57.445 56.400 0.203 0.000 0.800 120 E CB 0.352 30.123 29.700 0.118 0.000 0.746 120 E HN 0.428 nan 8.360 nan 0.000 0.452 121 N N 0.178 118.931 118.700 0.089 0.000 2.531 121 N HA 0.091 4.829 4.740 -0.002 0.000 0.290 121 N C -1.058 174.407 175.510 -0.075 0.000 1.257 121 N CA -0.536 52.483 53.050 -0.051 0.000 0.863 121 N CB 1.138 39.606 38.487 -0.031 0.000 1.320 121 N HN 0.093 nan 8.380 nan 0.000 0.538 122 E N 0.467 120.598 120.200 -0.116 0.000 2.384 122 E HA -0.061 4.288 4.350 -0.002 0.000 0.266 122 E C -0.868 175.731 176.600 -0.003 0.000 1.012 122 E CA -0.240 56.118 56.400 -0.069 0.000 0.901 122 E CB 0.539 30.198 29.700 -0.069 0.000 0.967 122 E HN 0.288 nan 8.360 nan 0.000 0.435 123 D N 3.415 123.851 120.400 0.060 0.000 2.325 123 D HA -0.030 4.608 4.640 -0.002 0.000 0.251 123 D C 0.080 176.452 176.300 0.120 0.000 1.196 123 D CA -0.411 53.670 54.000 0.136 0.000 0.866 123 D CB 0.955 41.926 40.800 0.284 0.000 1.101 123 D HN 0.508 nan 8.370 nan 0.000 0.476 124 D N 3.915 124.368 120.400 0.088 0.000 2.352 124 D HA -0.082 4.556 4.640 -0.002 0.000 0.232 124 D C 1.282 177.650 176.300 0.113 0.000 1.055 124 D CA -0.062 53.984 54.000 0.077 0.000 0.891 124 D CB -0.511 40.315 40.800 0.042 0.000 0.897 124 D HN 0.577 nan 8.370 nan 0.000 0.529 125 L N -1.652 119.684 121.223 0.188 0.000 4.429 125 L HA -0.237 4.102 4.340 -0.002 0.000 0.422 125 L C 1.332 178.259 176.870 0.095 0.000 1.149 125 L CA 0.235 55.153 54.840 0.129 0.000 0.972 125 L CB -2.143 39.952 42.059 0.061 0.000 2.059 125 L HN 0.430 nan 8.230 nan 0.000 0.870 126 G N -0.253 108.665 108.800 0.197 0.000 2.143 126 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.248 126 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.248 126 G C 0.696 175.638 174.900 0.069 0.000 0.991 126 G CA 0.573 45.752 45.100 0.132 0.000 0.689 126 G HN 0.554 nan 8.290 nan 0.000 0.522 127 R N -0.258 120.285 120.500 0.072 0.000 2.437 127 R HA 0.284 4.623 4.340 -0.002 0.000 0.257 127 R C 2.484 178.828 176.300 0.072 0.000 0.927 127 R CA 0.491 56.623 56.100 0.054 0.000 1.078 127 R CB 0.307 30.632 30.300 0.042 0.000 1.161 127 R HN 0.282 nan 8.270 nan 0.000 0.529 128 G N 0.286 109.154 108.800 0.114 0.000 2.484 128 G HA2 0.015 3.974 3.960 -0.002 0.000 0.218 128 G HA3 0.015 3.974 3.960 -0.002 0.000 0.218 128 G C 1.084 176.111 174.900 0.211 0.000 1.130 128 G CA 0.721 45.939 45.100 0.198 0.000 0.784 128 G HN 0.425 nan 8.290 nan 0.000 0.543 129 G N -1.075 107.793 108.800 0.113 0.000 2.176 129 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.253 129 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.253 129 G C 0.201 175.045 174.900 -0.094 0.000 0.979 129 G CA 0.476 45.565 45.100 -0.018 0.000 0.641 129 G HN 0.740 nan 8.290 nan 0.000 0.530 130 H N -0.423 118.643 119.070 -0.007 0.000 2.495 130 H HA 0.567 5.123 4.556 -0.001 0.000 0.350 130 H C 1.222 176.540 175.328 -0.018 0.000 1.202 130 H CA 0.106 56.147 56.048 -0.012 0.000 1.322 130 H CB 1.081 30.834 29.762 -0.015 0.000 1.544 130 H HN 0.223 nan 8.280 nan 0.000 0.565 131 E N 1.143 121.402 120.200 0.100 0.000 2.051 131 E HA -0.142 4.206 4.350 -0.002 0.000 0.192 131 E C 1.367 177.983 176.600 0.026 0.000 0.991 131 E CA 0.920 57.345 56.400 0.042 0.000 0.799 131 E CB -0.018 29.697 29.700 0.024 0.000 0.748 131 E HN 0.595 nan 8.360 nan 0.000 0.449 132 L N 0.781 122.021 121.223 0.028 0.000 2.265 132 L HA -0.142 4.197 4.340 -0.002 0.000 0.215 132 L C 2.512 179.343 176.870 -0.065 0.000 1.117 132 L CA 0.666 55.483 54.840 -0.038 0.000 0.782 132 L CB -0.190 41.834 42.059 -0.059 0.000 0.914 132 L HN 0.134 nan 8.230 nan 0.000 0.441 133 S N -0.221 115.485 115.700 0.009 0.000 2.374 133 S HA -0.153 4.316 4.470 -0.002 0.000 0.227 133 S C 1.713 176.326 174.600 0.021 0.000 1.037 133 S CA 1.243 59.454 58.200 0.019 0.000 1.024 133 S CB -0.101 63.161 63.200 0.103 0.000 0.861 133 S HN 0.314 nan 8.310 nan 0.000 0.456 134 K N 0.814 121.223 120.400 0.015 0.000 2.458 134 K HA 0.249 4.567 4.320 -0.002 0.000 0.194 134 K C 1.174 177.778 176.600 0.007 0.000 1.024 134 K CA 0.203 56.504 56.287 0.023 0.000 1.108 134 K CB 0.162 32.666 32.500 0.006 0.000 0.846 134 K HN 0.304 nan 8.250 nan 0.000 0.518 135 V N -0.417 119.449 119.914 -0.080 0.000 2.948 135 V HA -0.044 4.074 4.120 -0.002 0.000 0.234 135 V C 1.696 177.518 176.094 -0.452 0.000 1.205 135 V CA 1.486 63.704 62.300 -0.136 0.000 1.234 135 V CB 0.659 32.400 31.823 -0.137 0.000 1.020 135 V HN 0.337 nan 8.190 nan 0.000 0.491 136 T N -3.055 111.170 114.554 -0.548 0.000 3.043 136 T HA 0.374 4.723 4.350 -0.002 0.000 0.272 136 T C 1.478 175.718 174.700 -0.766 0.000 0.990 136 T CA 0.961 62.618 62.100 -0.738 0.000 0.897 136 T CB 0.954 69.599 68.868 -0.371 0.000 1.111 136 T HN 1.084 nan 8.240 nan 0.000 0.529 137 G N 2.363 110.747 108.800 -0.694 0.000 2.162 137 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.260 137 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.260 137 G C 0.399 175.211 174.900 -0.147 0.000 0.976 137 G CA 0.410 45.344 45.100 -0.276 0.000 0.655 137 G HN 1.023 nan 8.290 nan 0.000 0.533 138 N N -1.815 116.769 118.700 -0.194 0.000 2.735 138 N HA -0.142 4.596 4.740 -0.002 0.000 0.248 138 N C 1.313 176.746 175.510 -0.128 0.000 1.083 138 N CA 2.085 55.033 53.050 -0.170 0.000 0.703 138 N CB -1.214 37.122 38.487 -0.251 0.000 1.005 138 N HN 1.677 nan 8.380 nan 0.000 0.550 139 A N -0.336 122.405 122.820 -0.130 0.000 2.238 139 A HA 0.515 4.833 4.320 -0.002 0.000 0.208 139 A C 1.735 179.326 177.584 0.012 0.000 1.177 139 A CA 1.335 53.320 52.037 -0.086 0.000 0.804 139 A CB -0.557 18.328 19.000 -0.192 0.000 0.823 139 A HN 1.562 nan 8.150 nan 0.000 0.482 140 G N -1.289 107.523 108.800 0.019 0.000 2.598 140 G HA2 0.151 4.110 3.960 -0.002 0.000 0.244 140 G HA3 0.151 4.110 3.960 -0.002 0.000 0.244 140 G C 0.624 175.663 174.900 0.231 0.000 1.302 140 G CA -0.232 44.924 45.100 0.093 0.000 0.903 140 G HN 1.504 nan 8.290 nan 0.000 0.575 141 G N -0.598 108.304 108.800 0.169 0.000 2.690 141 G HA2 0.455 4.413 3.960 -0.002 0.000 0.239 141 G HA3 0.455 4.413 3.960 -0.002 0.000 0.239 141 G C 0.326 175.302 174.900 0.126 0.000 1.233 141 G CA 0.069 45.255 45.100 0.143 0.000 0.847 141 G HN 0.744 nan 8.290 nan 0.000 0.588 142 R N 1.326 121.824 120.500 -0.003 0.000 2.204 142 R HA 0.239 4.577 4.340 -0.002 0.000 0.341 142 R C 0.996 177.222 176.300 -0.123 0.000 1.035 142 R CA -0.441 55.546 56.100 -0.189 0.000 0.887 142 R CB 0.956 31.137 30.300 -0.199 0.000 1.114 142 R HN 0.430 nan 8.270 nan 0.000 0.473 143 L N 1.419 122.562 121.223 -0.133 0.000 2.131 143 L HA 0.135 4.473 4.340 -0.002 0.000 0.206 143 L C 0.881 177.702 176.870 -0.081 0.000 1.087 143 L CA 0.760 55.547 54.840 -0.089 0.000 0.767 143 L CB 0.010 42.007 42.059 -0.104 0.000 0.917 143 L HN 0.596 nan 8.230 nan 0.000 0.441 144 A N -1.705 121.057 122.820 -0.097 0.000 2.604 144 A HA 0.658 4.977 4.320 -0.002 0.000 0.295 144 A C -1.291 176.273 177.584 -0.032 0.000 1.067 144 A CA -0.660 51.355 52.037 -0.037 0.000 0.683 144 A CB 1.264 20.276 19.000 0.021 0.000 1.281 144 A HN 0.103 nan 8.150 nan 0.000 0.407 145 c N -0.721 117.877 118.600 -0.003 0.000 3.332 145 c HA 1.040 5.609 4.570 -0.002 0.000 0.329 145 c C 0.309 174.419 174.090 0.033 0.000 1.434 145 c CA -0.245 56.087 56.329 0.005 0.000 1.314 145 c CB 1.559 44.038 42.510 -0.052 0.000 1.664 145 c HN 2.027 nan 8.230 nan 0.000 0.457 146 G N -0.373 108.453 108.800 0.045 0.000 2.632 146 G HA2 0.595 4.554 3.960 -0.002 0.000 0.292 146 G HA3 0.595 4.554 3.960 -0.002 0.000 0.292 146 G C -1.730 173.198 174.900 0.048 0.000 1.465 146 G CA -0.394 44.734 45.100 0.047 0.000 0.824 146 G HN 0.778 nan 8.290 nan 0.000 0.509 147 V N 0.255 120.191 119.914 0.037 0.000 2.686 147 V HA 0.419 4.537 4.120 -0.002 0.000 0.295 147 V C 0.543 176.658 176.094 0.035 0.000 1.057 147 V CA -0.655 61.661 62.300 0.027 0.000 1.012 147 V CB 1.620 33.453 31.823 0.017 0.000 1.006 147 V HN 0.563 nan 8.190 nan 0.000 0.477 148 V N 3.712 123.630 119.914 0.008 0.000 2.432 148 V HA 0.563 4.681 4.120 -0.002 0.000 0.271 148 V C 0.838 176.928 176.094 -0.007 0.000 1.046 148 V CA 0.163 62.468 62.300 0.007 0.000 0.945 148 V CB 0.799 32.555 31.823 -0.111 0.000 0.992 148 V HN 1.030 nan 8.190 nan 0.000 0.471 149 G N 4.148 112.968 108.800 0.033 0.000 2.454 149 G HA2 0.660 4.618 3.960 -0.002 0.000 0.329 149 G HA3 0.660 4.618 3.960 -0.002 0.000 0.329 149 G C -0.726 174.192 174.900 0.030 0.000 1.177 149 G CA -0.999 44.114 45.100 0.022 0.000 0.951 149 G HN 0.621 nan 8.290 nan 0.000 0.485 150 L N 0.847 122.079 121.223 0.016 0.000 2.453 150 L HA 0.436 4.774 4.340 -0.002 0.000 0.272 150 L C 0.909 177.801 176.870 0.037 0.000 1.182 150 L CA -0.210 54.643 54.840 0.022 0.000 0.858 150 L CB 0.917 42.982 42.059 0.011 0.000 1.120 150 L HN 0.595 nan 8.230 nan 0.000 0.474 151 A N 2.837 125.688 122.820 0.051 0.000 2.322 151 A HA 0.831 5.149 4.320 -0.002 0.000 0.327 151 A C -0.145 177.463 177.584 0.040 0.000 1.134 151 A CA -0.515 51.553 52.037 0.052 0.000 0.831 151 A CB 1.287 20.331 19.000 0.074 0.000 1.288 151 A HN 0.766 nan 8.150 nan 0.000 0.472 152 A N 0.503 123.342 122.820 0.033 0.000 2.483 152 A HA 0.522 4.840 4.320 -0.002 0.000 0.238 152 A C 0.337 177.939 177.584 0.029 0.000 1.070 152 A CA 0.631 52.684 52.037 0.026 0.000 0.770 152 A CB -0.233 18.778 19.000 0.019 0.000 1.008 152 A HN 0.984 nan 8.150 nan 0.000 0.497 153 E N 0.000 120.215 120.200 0.026 0.000 2.725 153 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 153 E CA 0.000 56.417 56.400 0.028 0.000 0.976 153 E CB 0.000 29.720 29.700 0.033 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440