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 1zdj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 S N -0.540 115.215 115.700 0.091 0.000 2.679 2 S HA 0.317 4.787 4.470 0.000 0.000 0.326 2 S C -0.798 173.890 174.600 0.146 0.000 0.851 2 S CA 0.256 58.532 58.200 0.127 0.000 0.787 2 S CB -0.083 63.196 63.200 0.130 0.000 1.027 2 S HN 1.840 nan 8.310 nan 0.000 0.496 3 N N 3.218 122.014 118.700 0.160 0.000 2.336 3 N HA 0.144 4.884 4.740 0.000 0.000 0.189 3 N C -0.081 175.615 175.510 0.309 0.000 1.113 3 N CA -0.171 52.982 53.050 0.173 0.000 0.858 3 N CB -0.066 38.490 38.487 0.115 0.000 0.970 3 N HN 0.407 nan 8.380 nan 0.000 0.471 4 F N 3.306 123.311 119.950 0.091 0.000 2.652 4 F HA 0.320 4.847 4.527 0.000 0.000 0.352 4 F C 0.187 176.051 175.800 0.106 0.000 1.259 4 F CA -1.065 56.960 58.000 0.043 0.000 1.249 4 F CB -1.119 37.796 39.000 -0.142 0.000 1.628 4 F HN 0.008 nan 8.300 nan 0.000 0.654 5 T N 1.011 115.872 114.554 0.512 0.000 2.888 5 T HA 0.532 4.882 4.350 0.000 0.000 0.288 5 T C -0.403 174.638 174.700 0.568 0.000 1.063 5 T CA -1.056 61.252 62.100 0.346 0.000 1.010 5 T CB 1.985 71.001 68.868 0.245 0.000 1.214 5 T HN 0.468 nan 8.240 nan 0.000 0.533 6 Q N 0.439 120.452 119.800 0.355 0.000 2.312 6 Q HA 0.655 4.995 4.340 0.000 0.000 0.236 6 Q C -0.946 175.272 176.000 0.364 0.000 0.965 6 Q CA -0.902 55.110 55.803 0.347 0.000 0.894 6 Q CB 0.617 29.433 28.738 0.130 0.000 1.225 6 Q HN 0.783 nan 8.270 nan 0.000 0.478 7 F N -2.245 117.726 119.950 0.035 0.000 2.741 7 F HA 0.529 5.056 4.527 0.000 0.000 0.313 7 F C -1.580 174.178 175.800 -0.070 0.000 1.153 7 F CA -1.600 56.379 58.000 -0.035 0.000 0.931 7 F CB 0.976 39.924 39.000 -0.086 0.000 1.335 7 F HN 0.420 nan 8.300 nan 0.000 0.460 8 V N 4.085 124.026 119.914 0.045 0.000 2.385 8 V HA 0.308 4.428 4.120 0.000 0.000 0.269 8 V C 0.218 176.281 176.094 -0.052 0.000 1.043 8 V CA -0.203 62.043 62.300 -0.090 0.000 0.906 8 V CB 0.792 32.588 31.823 -0.044 0.000 0.995 8 V HN 0.998 nan 8.190 nan 0.000 0.467 9 L N 7.075 128.151 121.223 -0.245 0.000 2.068 9 L HA 0.271 4.611 4.340 0.000 0.000 0.204 9 L C 0.736 177.554 176.870 -0.088 0.000 1.076 9 L CA 1.821 56.574 54.840 -0.145 0.000 0.753 9 L CB 0.320 42.208 42.059 -0.285 0.000 0.910 9 L HN 0.551 nan 8.230 nan 0.000 0.439 10 V N 1.264 121.082 119.914 -0.159 0.000 2.326 10 V HA 0.262 4.382 4.120 0.000 0.000 0.281 10 V C -0.984 175.059 176.094 -0.085 0.000 1.015 10 V CA -0.883 61.355 62.300 -0.102 0.000 0.823 10 V CB 1.023 32.768 31.823 -0.130 0.000 1.009 10 V HN 0.156 nan 8.190 nan 0.000 0.436 11 D N 4.184 124.558 120.400 -0.044 0.000 2.422 11 D HA 0.113 4.753 4.640 0.000 0.000 0.227 11 D C 0.555 176.838 176.300 -0.028 0.000 1.190 11 D CA -0.015 53.965 54.000 -0.034 0.000 0.905 11 D CB 0.554 41.344 40.800 -0.017 0.000 1.034 11 D HN 0.363 nan 8.370 nan 0.000 0.507 12 N N 2.692 121.370 118.700 -0.036 0.000 2.346 12 N HA 0.205 4.945 4.740 0.000 0.000 0.225 12 N C 0.352 175.851 175.510 -0.019 0.000 1.144 12 N CA 0.241 53.276 53.050 -0.025 0.000 0.837 12 N CB 0.283 38.752 38.487 -0.029 0.000 1.069 12 N HN 0.663 nan 8.380 nan 0.000 0.487 13 G N 0.148 108.938 108.800 -0.018 0.000 2.415 13 G HA2 -0.143 3.817 3.960 0.000 0.000 0.283 13 G HA3 -0.143 3.817 3.960 0.000 0.000 0.283 13 G C 1.126 176.016 174.900 -0.016 0.000 1.014 13 G CA 0.490 45.582 45.100 -0.014 0.000 1.323 13 G HN 0.597 nan 8.290 nan 0.000 0.502 14 G N 0.217 109.006 108.800 -0.018 0.000 2.587 14 G HA2 -0.070 3.890 3.960 0.000 0.000 0.246 14 G HA3 -0.070 3.890 3.960 0.000 0.000 0.246 14 G C 1.047 175.934 174.900 -0.022 0.000 1.058 14 G CA 1.899 46.988 45.100 -0.019 0.000 0.658 14 G HN 2.700 nan 8.290 nan 0.000 0.538 15 T N -3.205 111.336 114.554 -0.021 0.000 2.809 15 T HA 0.665 5.015 4.350 0.000 0.000 0.296 15 T C 0.913 175.597 174.700 -0.027 0.000 1.015 15 T CA 0.626 62.712 62.100 -0.022 0.000 0.954 15 T CB 1.295 70.153 68.868 -0.016 0.000 0.950 15 T HN 2.206 nan 8.240 nan 0.000 0.450 16 G N 2.656 111.435 108.800 -0.035 0.000 2.140 16 G HA2 -0.159 3.802 3.960 0.000 0.000 0.211 16 G HA3 -0.159 3.802 3.960 0.000 0.000 0.211 16 G C -0.425 174.439 174.900 -0.060 0.000 1.013 16 G CA -0.499 44.576 45.100 -0.041 0.000 0.705 16 G HN 0.803 nan 8.290 nan 0.000 0.508 17 D N -0.437 119.923 120.400 -0.067 0.000 2.372 17 D HA 0.426 5.066 4.640 0.000 0.000 0.243 17 D C 0.611 176.826 176.300 -0.142 0.000 1.121 17 D CA 0.027 53.973 54.000 -0.090 0.000 0.898 17 D CB 1.722 42.478 40.800 -0.073 0.000 1.202 17 D HN 0.112 nan 8.370 nan 0.000 0.428 18 V N 2.133 121.919 119.914 -0.214 0.000 2.304 18 V HA 0.237 4.357 4.120 0.000 0.000 0.269 18 V C 0.592 176.489 176.094 -0.330 0.000 1.036 18 V CA -0.584 61.508 62.300 -0.347 0.000 0.840 18 V CB 0.828 32.261 31.823 -0.651 0.000 1.036 18 V HN 0.646 nan 8.190 nan 0.000 0.466 19 T N 3.136 117.534 114.554 -0.259 0.000 2.875 19 T HA 0.688 5.038 4.350 0.000 0.000 0.284 19 T C -0.648 173.877 174.700 -0.293 0.000 0.995 19 T CA -0.536 61.409 62.100 -0.259 0.000 1.060 19 T CB 1.750 70.527 68.868 -0.151 0.000 0.967 19 T HN 0.279 nan 8.240 nan 0.000 0.476 20 V N 2.731 122.393 119.914 -0.419 0.000 2.555 20 V HA 0.823 4.943 4.120 0.000 0.000 0.302 20 V C 0.065 176.071 176.094 -0.146 0.000 1.038 20 V CA -0.492 61.607 62.300 -0.334 0.000 0.887 20 V CB 1.414 32.896 31.823 -0.568 0.000 0.991 20 V HN 1.355 nan 8.190 nan 0.000 0.434 21 A N 6.924 129.780 122.820 0.061 0.000 2.413 21 A HA 0.958 5.278 4.320 0.000 0.000 0.307 21 A C -2.949 174.695 177.584 0.100 0.000 1.087 21 A CA -2.074 50.046 52.037 0.139 0.000 0.750 21 A CB 1.866 20.873 19.000 0.011 0.000 1.296 21 A HN 0.629 nan 8.150 nan 0.000 0.423 22 P HA 0.055 nan 4.420 nan 0.000 0.264 22 P C 0.486 177.544 177.300 -0.404 0.000 1.183 22 P CA 0.817 63.501 63.100 -0.694 0.000 0.763 22 P CB 0.778 31.781 31.700 -1.161 0.000 0.807 23 S N 0.572 116.092 115.700 -0.301 0.000 2.733 23 S HA 0.255 4.725 4.470 0.000 0.000 0.270 23 S C 0.198 174.763 174.600 -0.058 0.000 1.062 23 S CA -0.220 57.901 58.200 -0.132 0.000 1.256 23 S CB -0.015 63.164 63.200 -0.035 0.000 1.187 23 S HN 0.458 nan 8.310 nan 0.000 0.666 24 N N -0.382 118.311 118.700 -0.012 0.000 3.340 24 N HA 0.349 5.089 4.740 0.000 0.000 0.234 24 N C -2.196 173.456 175.510 0.237 0.000 1.196 24 N CA -0.439 52.669 53.050 0.097 0.000 0.958 24 N CB 1.147 39.687 38.487 0.087 0.000 1.608 24 N HN 0.036 nan 8.380 nan 0.000 0.515 25 F N 1.189 121.195 119.950 0.094 0.000 2.856 25 F HA 0.546 5.073 4.527 0.000 0.000 0.333 25 F C -0.061 175.758 175.800 0.031 0.000 1.200 25 F CA -0.438 57.611 58.000 0.081 0.000 1.128 25 F CB -0.177 38.914 39.000 0.152 0.000 1.172 25 F HN 0.561 nan 8.300 nan 0.000 0.511 26 A N 1.069 124.023 122.820 0.223 0.000 2.477 26 A HA 0.320 4.640 4.320 0.000 0.000 0.246 26 A C 1.012 178.649 177.584 0.088 0.000 1.078 26 A CA 0.485 52.581 52.037 0.099 0.000 0.770 26 A CB -0.072 18.973 19.000 0.075 0.000 1.011 26 A HN 0.502 nan 8.150 nan 0.000 0.494 27 N N 0.632 119.344 118.700 0.021 0.000 2.741 27 N HA -0.224 4.516 4.740 0.000 0.000 0.251 27 N C 0.876 176.402 175.510 0.027 0.000 1.112 27 N CA 1.913 54.971 53.050 0.013 0.000 0.750 27 N CB -1.463 37.045 38.487 0.034 0.000 1.119 27 N HN 2.113 nan 8.380 nan 0.000 0.561 28 G N -1.389 107.414 108.800 0.005 0.000 2.179 28 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 28 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 28 G C -0.029 175.047 174.900 0.293 0.000 1.010 28 G CA 0.475 45.617 45.100 0.071 0.000 0.736 28 G HN 0.467 nan 8.290 nan 0.000 0.513 29 V N 0.883 120.970 119.914 0.289 0.000 2.313 29 V HA 0.718 4.838 4.120 0.000 0.000 0.278 29 V C 0.778 176.952 176.094 0.132 0.000 1.017 29 V CA -0.477 61.936 62.300 0.187 0.000 0.823 29 V CB 1.204 33.107 31.823 0.133 0.000 1.010 29 V HN 0.998 nan 8.190 nan 0.000 0.443 30 A N 4.557 127.280 122.820 -0.162 0.000 2.450 30 A HA 0.538 4.858 4.320 0.000 0.000 0.255 30 A C 0.100 177.564 177.584 -0.200 0.000 1.096 30 A CA -0.047 51.583 52.037 -0.678 0.000 0.778 30 A CB 0.313 18.463 19.000 -1.416 0.000 1.031 30 A HN 0.840 nan 8.150 nan 0.000 0.494 31 E N 2.330 122.475 120.200 -0.090 0.000 2.256 31 E HA 0.518 4.868 4.350 0.000 0.000 0.267 31 E C -1.658 175.019 176.600 0.129 0.000 0.892 31 E CA -0.582 55.907 56.400 0.148 0.000 0.775 31 E CB 1.284 31.066 29.700 0.137 0.000 1.207 31 E HN 0.759 nan 8.360 nan 0.000 0.420 32 W N 5.317 126.715 121.300 0.163 0.000 3.097 32 W HA 0.362 5.022 4.660 0.000 0.000 0.335 32 W C -0.539 176.005 176.519 0.042 0.000 1.114 32 W CA -0.754 56.653 57.345 0.103 0.000 1.231 32 W CB 1.811 31.345 29.460 0.124 0.000 1.388 32 W HN 0.405 nan 8.180 nan 0.000 0.485 33 I N 0.863 121.555 120.570 0.203 0.000 2.828 33 I HA 0.579 4.749 4.170 0.000 0.000 0.302 33 I C 0.111 176.270 176.117 0.071 0.000 1.101 33 I CA -0.783 60.596 61.300 0.132 0.000 1.031 33 I CB 1.300 39.360 38.000 0.101 0.000 1.231 33 I HN 0.299 nan 8.210 nan 0.000 0.427 34 S N 3.073 118.814 115.700 0.069 0.000 2.614 34 S HA 0.186 4.656 4.470 0.000 0.000 0.265 34 S C 0.502 175.113 174.600 0.019 0.000 1.303 34 S CA -0.347 57.860 58.200 0.011 0.000 1.000 34 S CB 0.797 64.018 63.200 0.035 0.000 0.935 34 S HN 0.754 nan 8.310 nan 0.000 0.551 35 S N 1.749 117.443 115.700 -0.011 0.000 4.120 35 S HA 0.265 4.735 4.470 0.000 0.000 0.215 35 S C -0.497 174.106 174.600 0.004 0.000 1.347 35 S CA -0.482 57.713 58.200 -0.008 0.000 0.889 35 S CB -1.982 61.204 63.200 -0.024 0.000 1.585 35 S HN 0.709 nan 8.310 nan 0.000 0.447 36 N N -0.072 118.639 118.700 0.017 0.000 3.157 36 N HA 0.427 5.167 4.740 0.000 0.000 0.291 36 N C -1.111 174.405 175.510 0.011 0.000 1.515 36 N CA -0.849 52.211 53.050 0.017 0.000 0.807 36 N CB 1.195 39.702 38.487 0.033 0.000 1.672 36 N HN 0.348 nan 8.380 nan 0.000 0.592 37 S N -0.443 115.260 115.700 0.005 0.000 2.576 37 S HA 0.211 4.681 4.470 0.000 0.000 0.276 37 S C 0.979 175.583 174.600 0.007 0.000 1.339 37 S CA -0.294 57.907 58.200 0.003 0.000 1.039 37 S CB 1.313 64.511 63.200 -0.004 0.000 0.902 37 S HN 0.557 nan 8.310 nan 0.000 0.516 38 R N 1.368 121.874 120.500 0.010 0.000 2.241 38 R HA -0.072 4.268 4.340 0.000 0.000 0.224 38 R C 2.283 178.588 176.300 0.009 0.000 1.101 38 R CA 1.488 57.598 56.100 0.016 0.000 0.995 38 R CB -0.657 29.655 30.300 0.020 0.000 0.870 38 R HN 0.890 nan 8.270 nan 0.000 0.463 39 S N -1.316 114.383 115.700 -0.001 0.000 2.470 39 S HA -0.042 4.428 4.470 0.000 0.000 0.225 39 S C 1.390 175.969 174.600 -0.035 0.000 1.006 39 S CA 0.365 58.559 58.200 -0.011 0.000 0.934 39 S CB 0.185 63.379 63.200 -0.010 0.000 0.778 39 S HN 0.383 nan 8.310 nan 0.000 0.517 40 Q N 0.491 120.270 119.800 -0.036 0.000 2.171 40 Q HA 0.499 4.839 4.340 0.000 0.000 0.218 40 Q C 0.204 176.174 176.000 -0.049 0.000 0.822 40 Q CA -0.126 55.638 55.803 -0.064 0.000 0.987 40 Q CB 1.034 29.741 28.738 -0.051 0.000 1.144 40 Q HN 0.640 nan 8.270 nan 0.000 0.494 41 A N 0.356 123.169 122.820 -0.011 0.000 2.351 41 A HA 0.363 4.683 4.320 0.000 0.000 0.257 41 A C -0.925 176.679 177.584 0.033 0.000 1.087 41 A CA -0.203 51.864 52.037 0.050 0.000 0.798 41 A CB 0.208 19.245 19.000 0.061 0.000 1.033 41 A HN 0.178 nan 8.150 nan 0.000 0.488 42 Y N 0.515 120.792 120.300 -0.038 0.000 2.304 42 Y HA 0.479 5.029 4.550 0.000 0.000 0.327 42 Y C 0.688 176.587 175.900 -0.002 0.000 1.209 42 Y CA 0.682 58.759 58.100 -0.039 0.000 1.299 42 Y CB 1.129 39.553 38.460 -0.059 0.000 1.249 42 Y HN 0.687 nan 8.280 nan 0.000 0.519 43 K N 1.433 121.932 120.400 0.165 0.000 2.498 43 K HA 0.756 5.076 4.320 0.000 0.000 0.254 43 K C -2.236 174.473 176.600 0.181 0.000 0.933 43 K CA -0.645 55.740 56.287 0.164 0.000 0.806 43 K CB 1.712 34.290 32.500 0.129 0.000 1.301 43 K HN 0.456 nan 8.250 nan 0.000 0.432 44 V N 2.420 122.482 119.914 0.246 0.000 2.638 44 V HA 0.488 4.608 4.120 0.000 0.000 0.306 44 V C -0.653 175.678 176.094 0.395 0.000 1.052 44 V CA -0.728 61.725 62.300 0.254 0.000 0.885 44 V CB 1.816 33.743 31.823 0.175 0.000 0.999 44 V HN 0.990 nan 8.190 nan 0.000 0.424 45 T N 0.353 115.091 114.554 0.307 0.000 2.893 45 T HA 0.746 5.096 4.350 0.000 0.000 0.291 45 T C -0.831 174.034 174.700 0.274 0.000 1.028 45 T CA -0.769 61.520 62.100 0.315 0.000 0.995 45 T CB 1.752 70.745 68.868 0.208 0.000 1.051 45 T HN 0.923 nan 8.240 nan 0.000 0.470 46 C N 2.816 122.278 119.300 0.269 0.000 2.782 46 C HA 0.900 5.360 4.460 0.000 0.000 0.328 46 C C -0.865 174.206 174.990 0.134 0.000 1.145 46 C CA 0.061 59.204 59.018 0.209 0.000 1.358 46 C CB 0.526 28.427 27.740 0.269 0.000 1.841 46 C HN 1.438 nan 8.230 nan 0.000 0.477 47 S N 4.291 120.066 115.700 0.125 0.000 2.536 47 S HA 0.845 5.315 4.470 0.000 0.000 0.271 47 S C -1.410 173.193 174.600 0.005 0.000 1.134 47 S CA -0.572 57.674 58.200 0.076 0.000 0.897 47 S CB 1.299 64.543 63.200 0.074 0.000 1.094 47 S HN 1.170 nan 8.310 nan 0.000 0.473 48 V N 2.371 122.226 119.914 -0.097 0.000 2.604 48 V HA 0.861 4.981 4.120 0.000 0.000 0.305 48 V C -0.072 175.901 176.094 -0.202 0.000 1.043 48 V CA -0.872 61.233 62.300 -0.325 0.000 0.888 48 V CB 1.406 32.913 31.823 -0.527 0.000 0.995 48 V HN 1.181 nan 8.190 nan 0.000 0.429 49 R N 2.383 122.765 120.500 -0.196 0.000 2.740 49 R HA 0.636 4.976 4.340 0.000 0.000 0.273 49 R C -0.995 175.235 176.300 -0.118 0.000 0.998 49 R CA -0.955 55.074 56.100 -0.120 0.000 0.900 49 R CB 1.918 32.178 30.300 -0.068 0.000 1.223 49 R HN 0.538 nan 8.270 nan 0.000 0.466 50 Q N 1.602 121.348 119.800 -0.089 0.000 2.664 50 Q HA 0.076 4.416 4.340 0.000 0.000 0.223 50 Q C 0.490 176.458 176.000 -0.053 0.000 1.298 50 Q CA 0.197 55.955 55.803 -0.076 0.000 0.965 50 Q CB 0.652 29.350 28.738 -0.067 0.000 1.510 50 Q HN 0.793 nan 8.270 nan 0.000 0.567 51 S N 1.091 116.763 115.700 -0.047 0.000 2.493 51 S HA -0.075 4.395 4.470 0.000 0.000 0.243 51 S C 0.703 175.293 174.600 -0.016 0.000 0.991 51 S CA 0.648 58.833 58.200 -0.026 0.000 0.957 51 S CB -0.055 63.136 63.200 -0.015 0.000 0.756 51 S HN 0.544 nan 8.310 nan 0.000 0.521 52 S N -1.832 113.855 115.700 -0.021 0.000 2.655 52 S HA 0.663 5.133 4.470 0.000 0.000 0.266 52 S C 0.673 175.261 174.600 -0.020 0.000 1.149 52 S CA -0.115 58.078 58.200 -0.011 0.000 0.818 52 S CB 0.412 63.614 63.200 0.003 0.000 1.130 52 S HN 0.635 nan 8.310 nan 0.000 0.476 53 A N 0.653 123.467 122.820 -0.010 0.000 1.940 53 A HA 0.016 4.336 4.320 0.000 0.000 0.219 53 A C 1.702 179.264 177.584 -0.037 0.000 1.176 53 A CA 1.784 53.811 52.037 -0.016 0.000 0.631 53 A CB -0.710 18.292 19.000 0.004 0.000 0.814 53 A HN 0.778 nan 8.150 nan 0.000 0.446 54 Q N -1.000 118.790 119.800 -0.017 0.000 2.179 54 Q HA 0.212 4.552 4.340 0.000 0.000 0.213 54 Q C -0.855 175.114 176.000 -0.052 0.000 0.833 54 Q CA -0.211 55.565 55.803 -0.044 0.000 0.990 54 Q CB 0.397 29.193 28.738 0.096 0.000 1.132 54 Q HN 0.733 nan 8.270 nan 0.000 0.493 55 N N 0.214 118.892 118.700 -0.037 0.000 2.405 55 N HA 0.524 5.264 4.740 0.000 0.000 0.285 55 N C -1.227 174.256 175.510 -0.044 0.000 1.262 55 N CA -0.782 52.255 53.050 -0.022 0.000 0.773 55 N CB 1.807 40.298 38.487 0.008 0.000 1.490 55 N HN -0.135 nan 8.380 nan 0.000 0.486 56 R N 0.714 121.193 120.500 -0.035 0.000 2.686 56 R HA 0.447 4.787 4.340 0.000 0.000 0.283 56 R C -1.233 175.039 176.300 -0.045 0.000 0.978 56 R CA -0.819 55.235 56.100 -0.077 0.000 0.897 56 R CB 2.266 32.506 30.300 -0.099 0.000 1.192 56 R HN 0.384 nan 8.270 nan 0.000 0.457 57 K N 2.814 123.155 120.400 -0.099 0.000 2.507 57 K HA 0.313 4.633 4.320 0.000 0.000 0.252 57 K C -1.554 174.999 176.600 -0.077 0.000 0.943 57 K CA -0.569 55.706 56.287 -0.021 0.000 0.808 57 K CB 1.125 33.623 32.500 -0.003 0.000 1.142 57 K HN 0.449 nan 8.250 nan 0.000 0.426 58 Y N 1.219 121.525 120.300 0.011 0.000 2.323 58 Y HA 0.283 4.833 4.550 0.000 0.000 0.331 58 Y C 0.177 176.090 175.900 0.021 0.000 1.092 58 Y CA -0.253 57.856 58.100 0.015 0.000 1.150 58 Y CB 2.244 40.709 38.460 0.008 0.000 1.200 58 Y HN 0.380 nan 8.280 nan 0.000 0.472 59 T N 5.396 120.052 114.554 0.170 0.000 2.815 59 T HA 0.589 4.939 4.350 0.000 0.000 0.289 59 T C -0.594 174.184 174.700 0.129 0.000 1.000 59 T CA -0.489 61.683 62.100 0.121 0.000 0.958 59 T CB 0.140 69.058 68.868 0.083 0.000 0.944 59 T HN 0.350 nan 8.240 nan 0.000 0.442 60 I N 3.373 124.010 120.570 0.112 0.000 2.436 60 I HA 0.483 4.653 4.170 0.000 0.000 0.289 60 I C -0.112 176.064 176.117 0.099 0.000 1.010 60 I CA -0.813 60.549 61.300 0.103 0.000 1.098 60 I CB 1.754 39.792 38.000 0.064 0.000 1.266 60 I HN 0.276 nan 8.210 nan 0.000 0.434 61 K N 5.428 125.899 120.400 0.120 0.000 2.378 61 K HA 0.809 5.129 4.320 0.000 0.000 0.252 61 K C -1.446 175.236 176.600 0.137 0.000 0.931 61 K CA -0.861 55.504 56.287 0.130 0.000 0.794 61 K CB 3.220 35.806 32.500 0.144 0.000 1.181 61 K HN 0.238 nan 8.250 nan 0.000 0.425 62 V N 2.055 122.047 119.914 0.130 0.000 2.709 62 V HA 0.302 4.422 4.120 0.000 0.000 0.308 62 V C -0.882 175.266 176.094 0.088 0.000 1.062 62 V CA -0.853 61.516 62.300 0.115 0.000 0.901 62 V CB 1.998 33.880 31.823 0.099 0.000 1.003 62 V HN 0.747 nan 8.190 nan 0.000 0.425 63 E N 2.803 123.028 120.200 0.042 0.000 2.191 63 E HA 0.554 4.904 4.350 0.000 0.000 0.263 63 E C -1.446 175.048 176.600 -0.176 0.000 0.881 63 E CA -0.556 55.776 56.400 -0.114 0.000 0.757 63 E CB 2.602 32.234 29.700 -0.113 0.000 1.147 63 E HN 0.416 nan 8.360 nan 0.000 0.414 64 V N 5.911 125.678 119.914 -0.246 0.000 2.328 64 V HA 0.315 4.435 4.120 0.000 0.000 0.278 64 V C -2.039 173.779 176.094 -0.460 0.000 1.021 64 V CA -1.640 60.433 62.300 -0.379 0.000 0.838 64 V CB 1.134 32.895 31.823 -0.103 0.000 0.999 64 V HN 0.552 nan 8.190 nan 0.000 0.447 65 P HA 0.385 nan 4.420 nan 0.000 0.287 65 P C -1.233 175.712 177.300 -0.591 0.000 1.270 65 P CA -0.942 61.840 63.100 -0.529 0.000 0.844 65 P CB 1.888 33.312 31.700 -0.461 0.000 1.068 66 K N 2.904 122.862 120.400 -0.737 0.000 2.347 66 K HA 0.295 4.615 4.320 0.000 0.000 0.262 66 K C -0.406 175.845 176.600 -0.583 0.000 1.052 66 K CA -0.837 54.895 56.287 -0.925 0.000 0.946 66 K CB -0.510 30.779 32.500 -2.018 0.000 1.220 66 K HN 0.325 nan 8.250 nan 0.000 0.450 67 V N 1.617 121.310 119.914 -0.368 0.000 2.811 67 V HA 0.835 4.955 4.120 0.000 0.000 0.302 67 V C 0.115 176.096 176.094 -0.188 0.000 1.063 67 V CA -0.089 62.070 62.300 -0.235 0.000 1.088 67 V CB 0.697 32.430 31.823 -0.150 0.000 0.982 67 V HN 0.799 nan 8.190 nan 0.000 0.485 68 A N 3.177 125.915 122.820 -0.137 0.000 2.567 68 A HA 0.880 5.200 4.320 0.000 0.000 0.289 68 A C -0.278 177.268 177.584 -0.063 0.000 1.177 68 A CA -0.520 51.460 52.037 -0.095 0.000 0.694 68 A CB 1.687 20.633 19.000 -0.091 0.000 1.292 68 A HN 0.991 nan 8.150 nan 0.000 0.425 69 T N 1.507 116.035 114.554 -0.043 0.000 2.934 69 T HA 0.480 4.830 4.350 0.000 0.000 0.328 69 T C -0.530 174.158 174.700 -0.020 0.000 1.068 69 T CA -0.172 61.910 62.100 -0.029 0.000 1.018 69 T CB 0.893 69.746 68.868 -0.024 0.000 1.009 69 T HN 0.681 nan 8.240 nan 0.000 0.471 70 Q N 2.192 121.982 119.800 -0.017 0.000 2.230 70 Q HA 0.446 4.786 4.340 0.000 0.000 0.253 70 Q C -0.778 175.219 176.000 -0.005 0.000 0.919 70 Q CA -0.505 55.293 55.803 -0.009 0.000 0.908 70 Q CB 0.905 29.640 28.738 -0.005 0.000 1.245 70 Q HN 0.440 nan 8.270 nan 0.000 0.437 71 T N 3.763 118.316 114.554 -0.002 0.000 2.794 71 T HA 0.329 4.679 4.350 0.000 0.000 0.304 71 T C -0.719 173.982 174.700 0.002 0.000 0.973 71 T CA -0.422 61.678 62.100 -0.001 0.000 0.972 71 T CB 0.300 69.168 68.868 -0.000 0.000 0.952 71 T HN 0.373 nan 8.240 nan 0.000 0.509 72 V N 2.597 122.512 119.914 0.001 0.000 2.398 72 V HA 0.613 4.733 4.120 0.000 0.000 0.286 72 V C 1.269 177.365 176.094 0.003 0.000 1.026 72 V CA -0.582 61.720 62.300 0.003 0.000 0.868 72 V CB 1.063 32.889 31.823 0.004 0.000 0.982 72 V HN 1.065 nan 8.190 nan 0.000 0.443 73 G N 3.563 112.366 108.800 0.003 0.000 2.321 73 G HA2 0.013 3.973 3.960 0.000 0.000 0.287 73 G HA3 0.013 3.973 3.960 0.000 0.000 0.287 73 G C 1.142 176.043 174.900 0.002 0.000 1.018 73 G CA 0.703 45.805 45.100 0.003 0.000 0.855 73 G HN 2.353 nan 8.290 nan 0.000 0.507 74 G N -3.467 105.334 108.800 0.002 0.000 2.159 74 G HA2 0.017 3.977 3.960 0.000 0.000 0.256 74 G HA3 0.017 3.977 3.960 0.000 0.000 0.256 74 G C 0.259 175.159 174.900 0.000 0.000 0.977 74 G CA 0.585 45.686 45.100 0.001 0.000 0.652 74 G HN 1.691 nan 8.290 nan 0.000 0.531 75 V N 0.276 120.190 119.914 0.000 0.000 2.604 75 V HA 0.501 4.621 4.120 0.000 0.000 0.305 75 V C 0.113 176.206 176.094 -0.002 0.000 1.043 75 V CA -1.076 61.224 62.300 -0.001 0.000 0.888 75 V CB 1.960 33.782 31.823 -0.001 0.000 0.995 75 V HN 0.340 nan 8.190 nan 0.000 0.429 76 E N 4.191 124.389 120.200 -0.003 0.000 2.229 76 E HA 0.551 4.901 4.350 0.000 0.000 0.283 76 E C -1.203 175.393 176.600 -0.007 0.000 1.030 76 E CA -0.239 56.157 56.400 -0.005 0.000 0.836 76 E CB 1.336 31.032 29.700 -0.007 0.000 1.068 76 E HN 0.429 nan 8.360 nan 0.000 0.401 77 L N 5.046 126.265 121.223 -0.008 0.000 2.362 77 L HA 0.454 4.794 4.340 0.000 0.000 0.271 77 L C -2.242 174.619 176.870 -0.015 0.000 1.002 77 L CA -2.496 52.338 54.840 -0.009 0.000 0.818 77 L CB 2.026 44.082 42.059 -0.006 0.000 1.298 77 L HN 0.351 nan 8.230 nan 0.000 0.420 78 P HA 0.184 nan 4.420 nan 0.000 0.276 78 P C -0.881 176.402 177.300 -0.028 0.000 1.243 78 P CA -0.013 63.073 63.100 -0.024 0.000 0.768 78 P CB 2.197 33.885 31.700 -0.021 0.000 0.856 79 V N 2.574 122.463 119.914 -0.042 0.000 3.181 79 V HA 0.718 4.838 4.120 0.000 0.000 0.308 79 V C -1.021 175.025 176.094 -0.080 0.000 1.214 79 V CA -1.027 61.246 62.300 -0.046 0.000 1.053 79 V CB 2.531 34.334 31.823 -0.032 0.000 1.069 79 V HN 0.661 nan 8.190 nan 0.000 0.441 80 A N 1.265 124.033 122.820 -0.087 0.000 2.273 80 A HA 0.773 5.093 4.320 0.000 0.000 0.315 80 A C 0.798 178.303 177.584 -0.131 0.000 1.256 80 A CA 0.234 52.180 52.037 -0.151 0.000 0.851 80 A CB 1.348 20.256 19.000 -0.153 0.000 1.172 80 A HN 1.568 nan 8.150 nan 0.000 0.508 81 A N 3.145 125.838 122.820 -0.212 0.000 1.978 81 A HA 0.214 4.534 4.320 0.000 0.000 0.220 81 A C 0.798 178.401 177.584 0.030 0.000 1.170 81 A CA 1.593 53.552 52.037 -0.130 0.000 0.636 81 A CB -0.353 18.518 19.000 -0.215 0.000 0.810 81 A HN 1.445 nan 8.150 nan 0.000 0.448 82 W N -3.882 117.390 121.300 -0.046 0.000 2.982 82 W HA 0.705 5.365 4.660 0.000 0.000 0.344 82 W C -1.215 175.236 176.519 -0.113 0.000 1.215 82 W CA -1.184 56.133 57.345 -0.046 0.000 1.182 82 W CB 0.425 29.870 29.460 -0.025 0.000 1.437 82 W HN -0.125 nan 8.180 nan 0.000 0.570 83 R N 1.149 121.827 120.500 0.296 0.000 2.686 83 R HA 0.492 4.832 4.340 0.000 0.000 0.283 83 R C -0.861 175.374 176.300 -0.108 0.000 0.978 83 R CA -0.679 55.384 56.100 -0.062 0.000 0.897 83 R CB 2.583 32.624 30.300 -0.431 0.000 1.192 83 R HN 0.418 nan 8.270 nan 0.000 0.457 84 S N 2.319 117.944 115.700 -0.124 0.000 2.442 84 S HA 0.470 4.940 4.470 0.000 0.000 0.297 84 S C -1.334 173.118 174.600 -0.245 0.000 1.131 84 S CA -0.439 57.730 58.200 -0.052 0.000 1.092 84 S CB 0.364 63.626 63.200 0.103 0.000 0.998 84 S HN 0.396 nan 8.310 nan 0.000 0.478 85 Y N 3.860 124.199 120.300 0.065 0.000 2.335 85 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 85 Y C -0.147 175.781 175.900 0.048 0.000 0.977 85 Y CA -0.993 57.140 58.100 0.054 0.000 1.114 85 Y CB 1.381 39.868 38.460 0.046 0.000 1.182 85 Y HN 0.553 nan 8.280 nan 0.000 0.463 86 L N 4.704 126.037 121.223 0.183 0.000 2.313 86 L HA 0.560 4.900 4.340 0.000 0.000 0.283 86 L C -1.172 175.772 176.870 0.123 0.000 1.013 86 L CA -0.370 54.545 54.840 0.125 0.000 0.816 86 L CB 0.999 43.112 42.059 0.089 0.000 1.236 86 L HN 0.617 nan 8.230 nan 0.000 0.419 87 N N 6.784 125.543 118.700 0.097 0.000 2.448 87 N HA 0.544 5.284 4.740 0.000 0.000 0.279 87 N C -1.360 174.187 175.510 0.062 0.000 1.025 87 N CA -0.363 52.736 53.050 0.082 0.000 0.898 87 N CB 1.844 40.372 38.487 0.069 0.000 1.303 87 N HN 0.749 nan 8.380 nan 0.000 0.495 88 M N 0.236 119.873 119.600 0.061 0.000 2.464 88 M HA 0.597 5.077 4.480 0.000 0.000 0.308 88 M C -1.119 175.217 176.300 0.060 0.000 1.127 88 M CA -0.657 54.674 55.300 0.050 0.000 0.913 88 M CB 2.646 35.267 32.600 0.036 0.000 1.689 88 M HN 0.043 nan 8.290 nan 0.000 0.445 89 E N 2.972 123.206 120.200 0.056 0.000 2.218 89 E HA 0.566 4.916 4.350 0.000 0.000 0.263 89 E C -1.875 174.767 176.600 0.070 0.000 0.879 89 E CA -0.911 55.531 56.400 0.070 0.000 0.762 89 E CB 3.161 32.895 29.700 0.057 0.000 1.166 89 E HN 0.679 nan 8.360 nan 0.000 0.415 90 L N 2.310 123.596 121.223 0.105 0.000 2.319 90 L HA 0.396 4.736 4.340 0.000 0.000 0.281 90 L C -0.904 176.050 176.870 0.140 0.000 1.005 90 L CA -0.021 54.878 54.840 0.098 0.000 0.828 90 L CB 1.841 43.939 42.059 0.065 0.000 1.227 90 L HN 0.345 nan 8.230 nan 0.000 0.415 91 T N 6.830 121.440 114.554 0.094 0.000 2.756 91 T HA 0.610 4.960 4.350 0.000 0.000 0.290 91 T C -0.156 174.595 174.700 0.086 0.000 0.985 91 T CA -0.017 62.135 62.100 0.086 0.000 0.955 91 T CB 0.322 69.224 68.868 0.057 0.000 0.930 91 T HN 0.417 nan 8.240 nan 0.000 0.451 92 I N 6.333 126.963 120.570 0.101 0.000 2.433 92 I HA 0.379 4.549 4.170 0.000 0.000 0.292 92 I C -2.092 174.064 176.117 0.064 0.000 1.001 92 I CA -2.818 58.537 61.300 0.091 0.000 1.119 92 I CB 2.409 40.486 38.000 0.127 0.000 1.289 92 I HN 0.334 nan 8.210 nan 0.000 0.438 93 P HA 0.112 nan 4.420 nan 0.000 0.272 93 P C 0.845 178.125 177.300 -0.034 0.000 1.230 93 P CA -0.132 63.014 63.100 0.076 0.000 0.788 93 P CB 0.962 32.791 31.700 0.214 0.000 0.949 94 I N -3.083 117.334 120.570 -0.255 0.000 3.001 94 I HA -0.074 4.096 4.170 0.000 0.000 0.268 94 I C 0.990 176.863 176.117 -0.407 0.000 1.267 94 I CA 1.094 62.166 61.300 -0.380 0.000 1.472 94 I CB -0.910 36.774 38.000 -0.526 0.000 1.089 94 I HN -0.032 nan 8.210 nan 0.000 0.468 95 F N 2.437 122.397 119.950 0.016 0.000 2.811 95 F HA 0.402 4.929 4.527 -0.000 0.000 0.301 95 F C 1.646 177.455 175.800 0.015 0.000 1.151 95 F CA -0.226 57.782 58.000 0.014 0.000 1.412 95 F CB -0.530 38.477 39.000 0.011 0.000 1.113 95 F HN 0.019 nan 8.300 nan 0.000 0.579 96 A N 0.548 123.439 122.820 0.119 0.000 2.354 96 A HA 0.418 4.738 4.320 0.000 0.000 0.281 96 A C 0.674 178.292 177.584 0.057 0.000 1.174 96 A CA -0.205 51.884 52.037 0.087 0.000 0.828 96 A CB -0.155 18.887 19.000 0.070 0.000 1.099 96 A HN 0.138 nan 8.150 nan 0.000 0.516 97 T N 1.923 116.510 114.554 0.055 0.000 2.766 97 T HA 0.035 4.385 4.350 0.000 0.000 0.295 97 T C 1.519 176.236 174.700 0.028 0.000 1.024 97 T CA -0.131 61.992 62.100 0.039 0.000 1.018 97 T CB 0.263 69.154 68.868 0.037 0.000 1.002 97 T HN 0.711 nan 8.240 nan 0.000 0.532 98 N N 0.936 119.649 118.700 0.022 0.000 2.188 98 N HA -0.100 4.640 4.740 0.000 0.000 0.184 98 N C 2.248 177.763 175.510 0.009 0.000 1.018 98 N CA 1.387 54.446 53.050 0.015 0.000 0.858 98 N CB -0.487 38.008 38.487 0.013 0.000 0.989 98 N HN 0.638 nan 8.380 nan 0.000 0.426 99 S N 0.271 115.977 115.700 0.011 0.000 2.402 99 S HA -0.069 4.401 4.470 0.000 0.000 0.229 99 S C 1.373 175.977 174.600 0.007 0.000 1.021 99 S CA 0.909 59.113 58.200 0.007 0.000 0.974 99 S CB -0.203 63.002 63.200 0.008 0.000 0.800 99 S HN 0.131 nan 8.310 nan 0.000 0.484 100 D N 1.213 121.622 120.400 0.015 0.000 2.144 100 D HA -0.013 4.627 4.640 0.000 0.000 0.199 100 D C 1.996 178.302 176.300 0.010 0.000 0.984 100 D CA 0.980 54.991 54.000 0.018 0.000 0.834 100 D CB -0.614 40.207 40.800 0.034 0.000 0.955 100 D HN 0.446 nan 8.370 nan 0.000 0.465 101 C N 0.856 120.160 119.300 0.008 0.000 2.440 101 C HA -0.045 4.415 4.460 0.000 0.000 0.278 101 C C 2.506 177.481 174.990 -0.026 0.000 1.295 101 C CA 0.280 59.294 59.018 -0.007 0.000 1.738 101 C CB -0.696 27.043 27.740 -0.001 0.000 1.987 101 C HN 0.405 nan 8.230 nan 0.000 0.492 102 E N 0.361 120.549 120.200 -0.020 0.000 2.204 102 E HA -0.195 4.155 4.350 0.000 0.000 0.195 102 E C 1.874 178.458 176.600 -0.027 0.000 0.990 102 E CA 0.732 57.115 56.400 -0.027 0.000 0.821 102 E CB -0.169 29.520 29.700 -0.019 0.000 0.750 102 E HN 0.447 nan 8.360 nan 0.000 0.477 103 L N 0.677 121.889 121.223 -0.018 0.000 2.141 103 L HA -0.111 4.229 4.340 0.000 0.000 0.209 103 L C 1.945 178.802 176.870 -0.021 0.000 1.094 103 L CA 1.327 56.158 54.840 -0.015 0.000 0.763 103 L CB -0.071 41.984 42.059 -0.006 0.000 0.908 103 L HN 0.126 nan 8.230 nan 0.000 0.437 104 I N -2.192 118.362 120.570 -0.026 0.000 2.252 104 I HA -0.237 3.933 4.170 0.000 0.000 0.245 104 I C 2.262 178.349 176.117 -0.050 0.000 1.102 104 I CA 0.783 62.063 61.300 -0.033 0.000 1.385 104 I CB -0.387 37.591 38.000 -0.037 0.000 1.064 104 I HN -0.009 nan 8.210 nan 0.000 0.414 105 V N 1.139 121.015 119.914 -0.063 0.000 2.287 105 V HA -0.300 3.820 4.120 0.000 0.000 0.248 105 V C 2.434 178.494 176.094 -0.057 0.000 1.053 105 V CA 1.918 64.173 62.300 -0.076 0.000 1.027 105 V CB -0.758 31.014 31.823 -0.086 0.000 0.646 105 V HN 0.386 nan 8.190 nan 0.000 0.447 106 K N 0.274 120.647 120.400 -0.044 0.000 2.097 106 K HA -0.125 4.195 4.320 0.000 0.000 0.206 106 K C 2.319 178.900 176.600 -0.030 0.000 1.049 106 K CA 1.441 57.707 56.287 -0.035 0.000 0.933 106 K CB -0.454 32.030 32.500 -0.027 0.000 0.717 106 K HN 0.480 nan 8.250 nan 0.000 0.442 107 A N 1.348 124.152 122.820 -0.028 0.000 1.902 107 A HA -0.174 4.146 4.320 0.000 0.000 0.217 107 A C 2.116 179.684 177.584 -0.026 0.000 1.181 107 A CA 1.576 53.599 52.037 -0.023 0.000 0.623 107 A CB -0.470 18.519 19.000 -0.019 0.000 0.818 107 A HN 0.197 nan 8.150 nan 0.000 0.443 108 M N -1.138 118.442 119.600 -0.034 0.000 2.229 108 M HA -0.174 4.306 4.480 0.000 0.000 0.264 108 M C 2.322 178.601 176.300 -0.035 0.000 1.063 108 M CA 1.343 56.621 55.300 -0.036 0.000 1.114 108 M CB -0.354 32.216 32.600 -0.051 0.000 1.387 108 M HN 0.504 nan 8.290 nan 0.000 0.420 109 Q N -0.182 119.595 119.800 -0.038 0.000 2.137 109 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 109 Q C 2.285 178.270 176.000 -0.025 0.000 0.960 109 Q CA 1.303 57.085 55.803 -0.035 0.000 0.847 109 Q CB -0.237 28.477 28.738 -0.039 0.000 0.915 109 Q HN 0.649 nan 8.270 nan 0.000 0.448 110 G N 1.109 109.895 108.800 -0.023 0.000 2.408 110 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 110 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 110 G C 1.400 176.291 174.900 -0.016 0.000 1.150 110 G CA 0.457 45.546 45.100 -0.019 0.000 0.776 110 G HN 0.236 nan 8.290 nan 0.000 0.542 111 L N 0.148 121.361 121.223 -0.016 0.000 2.051 111 L HA -0.015 4.325 4.340 0.000 0.000 0.214 111 L C 2.266 179.130 176.870 -0.011 0.000 1.076 111 L CA 1.621 56.453 54.840 -0.013 0.000 0.758 111 L CB -0.134 41.917 42.059 -0.012 0.000 0.890 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 L N -1.003 120.213 121.223 -0.012 0.000 2.628 112 L HA 0.109 4.449 4.340 0.000 0.000 0.229 112 L C 0.920 177.785 176.870 -0.008 0.000 1.137 112 L CA -0.235 54.600 54.840 -0.008 0.000 0.909 112 L CB -0.356 41.698 42.059 -0.007 0.000 1.137 112 L HN 0.094 nan 8.230 nan 0.000 0.470 113 K N 1.220 121.614 120.400 -0.011 0.000 2.436 113 K HA -0.017 4.303 4.320 0.000 0.000 0.275 113 K C -0.162 176.433 176.600 -0.008 0.000 0.999 113 K CA -0.358 55.923 56.287 -0.011 0.000 0.980 113 K CB 0.544 33.036 32.500 -0.013 0.000 0.919 113 K HN -0.039 nan 8.250 nan 0.000 0.484 114 D N 1.882 122.278 120.400 -0.006 0.000 2.488 114 D HA 0.019 4.659 4.640 0.000 0.000 0.238 114 D C 1.045 177.341 176.300 -0.008 0.000 1.138 114 D CA 1.782 55.779 54.000 -0.005 0.000 0.873 114 D CB 0.963 41.761 40.800 -0.003 0.000 1.183 114 D HN 0.859 nan 8.370 nan 0.000 0.458 115 G N 2.795 111.590 108.800 -0.008 0.000 2.258 115 G HA2 -0.264 3.696 3.960 0.000 0.000 0.233 115 G HA3 -0.264 3.696 3.960 0.000 0.000 0.233 115 G C 0.556 175.445 174.900 -0.018 0.000 1.006 115 G CA -0.278 44.814 45.100 -0.012 0.000 0.620 115 G HN 0.514 nan 8.290 nan 0.000 0.511 116 N N 1.853 120.543 118.700 -0.016 0.000 2.482 116 N HA 0.417 5.157 4.740 0.000 0.000 0.260 116 N C -1.023 174.472 175.510 -0.025 0.000 1.236 116 N CA -1.186 51.852 53.050 -0.020 0.000 0.938 116 N CB 0.792 39.269 38.487 -0.017 0.000 1.128 116 N HN 0.037 nan 8.380 nan 0.000 0.448 117 P HA -0.188 nan 4.420 nan 0.000 0.216 117 P C 1.317 178.600 177.300 -0.028 0.000 1.167 117 P CA 1.401 64.476 63.100 -0.042 0.000 0.914 117 P CB 0.196 31.869 31.700 -0.046 0.000 0.793 118 I N -0.187 120.373 120.570 -0.017 0.000 2.099 118 I HA -0.172 3.998 4.170 0.000 0.000 0.239 118 I C -0.462 175.655 176.117 0.000 0.000 1.066 118 I CA 2.018 63.314 61.300 -0.006 0.000 1.324 118 I CB -1.984 36.015 38.000 -0.002 0.000 1.037 118 I HN 0.100 nan 8.210 nan 0.000 0.401 119 P HA -0.069 nan 4.420 nan 0.000 0.225 119 P C 1.444 178.748 177.300 0.006 0.000 1.148 119 P CA 1.333 64.436 63.100 0.005 0.000 0.779 119 P CB 0.044 31.746 31.700 0.003 0.000 0.780 120 S N -0.044 115.655 115.700 -0.002 0.000 2.414 120 S HA 0.056 4.527 4.470 0.000 0.000 0.227 120 S C 2.151 176.756 174.600 0.008 0.000 1.022 120 S CA 0.981 59.180 58.200 -0.002 0.000 0.958 120 S CB -0.575 62.614 63.200 -0.018 0.000 0.797 120 S HN 0.188 nan 8.310 nan 0.000 0.493 121 A N 1.851 124.676 122.820 0.008 0.000 1.854 121 A HA 0.060 4.380 4.320 0.000 0.000 0.214 121 A C 2.013 179.617 177.584 0.033 0.000 1.192 121 A CA 0.912 52.966 52.037 0.028 0.000 0.611 121 A CB -0.726 18.290 19.000 0.027 0.000 0.832 121 A HN 0.431 nan 8.150 nan 0.000 0.442 122 I N 0.144 120.729 120.570 0.025 0.000 2.151 122 I HA -0.323 3.847 4.170 0.000 0.000 0.243 122 I C 2.821 178.955 176.117 0.027 0.000 1.080 122 I CA 1.340 62.656 61.300 0.025 0.000 1.339 122 I CB -0.376 37.638 38.000 0.024 0.000 1.039 122 I HN 0.346 nan 8.210 nan 0.000 0.409 123 A N 0.262 123.099 122.820 0.027 0.000 2.172 123 A HA 0.123 4.443 4.320 0.000 0.000 0.216 123 A C 2.024 179.627 177.584 0.031 0.000 1.154 123 A CA 1.525 53.580 52.037 0.030 0.000 0.701 123 A CB -0.468 18.548 19.000 0.026 0.000 0.789 123 A HN 0.475 nan 8.150 nan 0.000 0.465 124 A N -1.147 121.693 122.820 0.033 0.000 2.538 124 A HA 0.349 4.669 4.320 0.000 0.000 0.269 124 A C 0.533 178.139 177.584 0.037 0.000 1.231 124 A CA -0.059 52.001 52.037 0.038 0.000 0.948 124 A CB -0.207 18.823 19.000 0.049 0.000 1.110 124 A HN 0.363 nan 8.150 nan 0.000 0.529 125 N N 0.435 119.152 118.700 0.029 0.000 2.725 125 N HA -0.150 4.590 4.740 0.000 0.000 0.251 125 N C -0.094 175.433 175.510 0.027 0.000 1.031 125 N CA 1.284 54.344 53.050 0.017 0.000 0.720 125 N CB -1.010 37.480 38.487 0.004 0.000 0.930 125 N HN 0.625 nan 8.380 nan 0.000 0.543 126 S N -1.851 113.880 115.700 0.051 0.000 2.740 126 S HA 0.867 5.337 4.470 0.000 0.000 0.300 126 S C 0.268 174.926 174.600 0.096 0.000 1.147 126 S CA 0.102 58.354 58.200 0.087 0.000 0.871 126 S CB 2.193 65.486 63.200 0.156 0.000 1.173 126 S HN 0.344 nan 8.310 nan 0.000 0.510 127 G N 0.325 109.214 108.800 0.148 0.000 2.820 127 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 127 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 127 G C -1.392 173.630 174.900 0.204 0.000 1.323 127 G CA -0.739 44.443 45.100 0.135 0.000 1.055 127 G HN 0.603 nan 8.290 nan 0.000 0.520 128 I N 0.753 121.399 120.570 0.127 0.000 2.342 128 I HA 0.461 4.631 4.170 0.000 0.000 0.291 128 I C -0.235 175.969 176.117 0.144 0.000 1.010 128 I CA -0.153 61.182 61.300 0.059 0.000 1.308 128 I CB 0.675 38.679 38.000 0.008 0.000 1.400 128 I HN 0.554 nan 8.210 nan 0.000 0.488 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758