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 1zdh_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 0.000 177.626 177.584 0.069 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 -0.543 115.210 115.700 0.089 0.000 2.954 2 S HA 0.171 4.641 4.470 0.000 0.000 0.282 2 S C -0.624 174.060 174.600 0.140 0.000 0.547 2 S CA 0.372 58.646 58.200 0.123 0.000 0.610 2 S CB -0.786 62.487 63.200 0.122 0.000 0.821 2 S HN 2.036 nan 8.310 nan 0.000 0.643 3 N N 3.356 122.146 118.700 0.150 0.000 2.336 3 N HA 0.130 4.870 4.740 0.000 0.000 0.189 3 N C 0.053 175.734 175.510 0.286 0.000 1.113 3 N CA -0.129 53.018 53.050 0.161 0.000 0.858 3 N CB -0.098 38.453 38.487 0.106 0.000 0.970 3 N HN 0.424 nan 8.380 nan 0.000 0.471 4 F N 3.332 123.325 119.950 0.072 0.000 2.652 4 F HA 0.304 4.831 4.527 0.000 0.000 0.352 4 F C 0.241 176.090 175.800 0.082 0.000 1.259 4 F CA -1.050 56.957 58.000 0.012 0.000 1.249 4 F CB -1.127 37.762 39.000 -0.184 0.000 1.628 4 F HN 0.010 nan 8.300 nan 0.000 0.654 5 T N 1.038 115.894 114.554 0.503 0.000 2.888 5 T HA 0.511 4.861 4.350 0.000 0.000 0.288 5 T C -0.425 174.614 174.700 0.565 0.000 1.063 5 T CA -1.048 61.260 62.100 0.347 0.000 1.010 5 T CB 1.999 71.011 68.868 0.240 0.000 1.214 5 T HN 0.482 nan 8.240 nan 0.000 0.533 6 Q N 0.516 120.527 119.800 0.351 0.000 2.312 6 Q HA 0.631 4.971 4.340 0.000 0.000 0.236 6 Q C -1.013 175.201 176.000 0.355 0.000 0.965 6 Q CA -0.896 55.110 55.803 0.338 0.000 0.894 6 Q CB 0.636 29.452 28.738 0.130 0.000 1.225 6 Q HN 0.775 nan 8.270 nan 0.000 0.478 7 F N -1.597 118.375 119.950 0.035 0.000 2.711 7 F HA 0.561 5.088 4.527 0.000 0.000 0.313 7 F C -1.361 174.398 175.800 -0.069 0.000 1.141 7 F CA -1.577 56.402 58.000 -0.034 0.000 0.941 7 F CB 0.969 39.917 39.000 -0.086 0.000 1.349 7 F HN 0.421 nan 8.300 nan 0.000 0.464 8 V N 3.270 123.229 119.914 0.075 0.000 2.385 8 V HA 0.358 4.478 4.120 0.000 0.000 0.269 8 V C 0.205 176.282 176.094 -0.029 0.000 1.043 8 V CA -0.240 62.017 62.300 -0.072 0.000 0.906 8 V CB 0.841 32.640 31.823 -0.039 0.000 0.995 8 V HN 1.071 nan 8.190 nan 0.000 0.467 9 L N 6.665 127.752 121.223 -0.226 0.000 2.068 9 L HA 0.299 4.639 4.340 0.000 0.000 0.204 9 L C 0.792 177.616 176.870 -0.077 0.000 1.076 9 L CA 1.820 56.581 54.840 -0.132 0.000 0.753 9 L CB 0.309 42.196 42.059 -0.287 0.000 0.910 9 L HN 0.584 nan 8.230 nan 0.000 0.439 10 V N 1.268 121.091 119.914 -0.152 0.000 2.378 10 V HA 0.291 4.411 4.120 0.000 0.000 0.288 10 V C -1.014 175.033 176.094 -0.079 0.000 1.016 10 V CA -0.853 61.391 62.300 -0.093 0.000 0.840 10 V CB 1.102 32.858 31.823 -0.112 0.000 0.994 10 V HN 0.166 nan 8.190 nan 0.000 0.431 11 D N 4.167 124.544 120.400 -0.038 0.000 2.411 11 D HA 0.178 4.818 4.640 0.000 0.000 0.225 11 D C 0.286 176.571 176.300 -0.024 0.000 1.156 11 D CA -0.168 53.814 54.000 -0.030 0.000 0.874 11 D CB 0.598 41.390 40.800 -0.014 0.000 1.034 11 D HN 0.392 nan 8.370 nan 0.000 0.502 12 N N 2.725 121.407 118.700 -0.030 0.000 2.451 12 N HA 0.239 4.979 4.740 0.000 0.000 0.264 12 N C 0.339 175.838 175.510 -0.017 0.000 1.167 12 N CA 0.005 53.042 53.050 -0.021 0.000 0.898 12 N CB 0.599 39.071 38.487 -0.024 0.000 1.176 12 N HN 0.653 nan 8.380 nan 0.000 0.507 13 G N 0.409 109.200 108.800 -0.016 0.000 2.387 13 G HA2 -0.184 3.776 3.960 0.000 0.000 0.270 13 G HA3 -0.184 3.776 3.960 0.000 0.000 0.270 13 G C 1.152 176.043 174.900 -0.015 0.000 0.957 13 G CA 0.529 45.621 45.100 -0.013 0.000 1.352 13 G HN 0.612 nan 8.290 nan 0.000 0.457 14 G N 0.310 109.100 108.800 -0.018 0.000 2.317 14 G HA2 -0.039 3.921 3.960 0.000 0.000 0.265 14 G HA3 -0.039 3.921 3.960 0.000 0.000 0.265 14 G C 0.905 175.792 174.900 -0.021 0.000 0.983 14 G CA 1.921 47.010 45.100 -0.018 0.000 0.641 14 G HN 2.696 nan 8.290 nan 0.000 0.556 15 T N -3.966 110.575 114.554 -0.021 0.000 2.934 15 T HA 0.658 5.008 4.350 0.000 0.000 0.328 15 T C 0.868 175.552 174.700 -0.025 0.000 1.068 15 T CA 0.582 62.669 62.100 -0.021 0.000 1.018 15 T CB 1.228 70.086 68.868 -0.015 0.000 1.009 15 T HN 2.069 nan 8.240 nan 0.000 0.471 16 G N 2.465 111.245 108.800 -0.033 0.000 2.130 16 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 16 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 16 G C -0.403 174.462 174.900 -0.058 0.000 0.999 16 G CA -0.463 44.613 45.100 -0.039 0.000 0.686 16 G HN 0.783 nan 8.290 nan 0.000 0.515 17 D N -0.210 120.152 120.400 -0.064 0.000 2.414 17 D HA 0.405 5.045 4.640 0.000 0.000 0.242 17 D C 0.602 176.819 176.300 -0.138 0.000 1.129 17 D CA 0.096 54.044 54.000 -0.087 0.000 0.885 17 D CB 1.695 42.453 40.800 -0.071 0.000 1.198 17 D HN 0.110 nan 8.370 nan 0.000 0.437 18 V N 2.623 122.411 119.914 -0.209 0.000 2.318 18 V HA 0.250 4.370 4.120 0.000 0.000 0.271 18 V C 0.633 176.531 176.094 -0.327 0.000 1.030 18 V CA -0.518 61.576 62.300 -0.344 0.000 0.844 18 V CB 0.810 32.247 31.823 -0.643 0.000 1.015 18 V HN 0.676 nan 8.190 nan 0.000 0.460 19 T N 2.721 117.118 114.554 -0.260 0.000 2.928 19 T HA 0.750 5.100 4.350 0.000 0.000 0.284 19 T C -0.631 173.889 174.700 -0.300 0.000 1.008 19 T CA -0.667 61.278 62.100 -0.259 0.000 1.057 19 T CB 1.964 70.740 68.868 -0.152 0.000 1.018 19 T HN 0.268 nan 8.240 nan 0.000 0.493 20 V N 1.490 121.160 119.914 -0.407 0.000 2.656 20 V HA 0.814 4.934 4.120 0.000 0.000 0.307 20 V C -0.144 175.870 176.094 -0.133 0.000 1.051 20 V CA -0.612 61.490 62.300 -0.331 0.000 0.893 20 V CB 1.609 33.075 31.823 -0.596 0.000 0.999 20 V HN 1.401 nan 8.190 nan 0.000 0.426 21 A N 6.547 129.408 122.820 0.069 0.000 2.413 21 A HA 0.967 5.287 4.320 0.000 0.000 0.307 21 A C -2.977 174.673 177.584 0.110 0.000 1.087 21 A CA -2.072 50.054 52.037 0.148 0.000 0.750 21 A CB 1.915 20.923 19.000 0.015 0.000 1.296 21 A HN 0.616 nan 8.150 nan 0.000 0.423 22 P HA 0.051 nan 4.420 nan 0.000 0.262 22 P C 0.497 177.548 177.300 -0.414 0.000 1.182 22 P CA 0.819 63.489 63.100 -0.718 0.000 0.761 22 P CB 0.779 31.748 31.700 -1.217 0.000 0.795 23 S N 0.869 116.399 115.700 -0.284 0.000 2.744 23 S HA 0.261 4.731 4.470 0.000 0.000 0.265 23 S C 0.239 174.806 174.600 -0.056 0.000 1.065 23 S CA -0.220 57.905 58.200 -0.125 0.000 1.191 23 S CB -0.025 63.159 63.200 -0.027 0.000 1.150 23 S HN 0.437 nan 8.310 nan 0.000 0.646 24 N N -0.441 118.250 118.700 -0.015 0.000 3.049 24 N HA 0.366 5.106 4.740 0.000 0.000 0.244 24 N C -2.075 173.571 175.510 0.227 0.000 1.203 24 N CA -0.487 52.618 53.050 0.092 0.000 0.945 24 N CB 1.118 39.658 38.487 0.088 0.000 1.616 24 N HN 0.024 nan 8.380 nan 0.000 0.505 25 F N 1.056 121.061 119.950 0.092 0.000 2.901 25 F HA 0.544 5.071 4.527 0.000 0.000 0.329 25 F C 0.113 175.936 175.800 0.037 0.000 1.185 25 F CA -0.367 57.686 58.000 0.089 0.000 1.114 25 F CB -0.163 38.931 39.000 0.157 0.000 1.199 25 F HN 0.571 nan 8.300 nan 0.000 0.513 26 A N 1.060 124.014 122.820 0.224 0.000 2.511 26 A HA 0.270 4.590 4.320 0.000 0.000 0.242 26 A C 1.035 178.673 177.584 0.089 0.000 1.069 26 A CA 0.576 52.674 52.037 0.101 0.000 0.763 26 A CB -0.130 18.916 19.000 0.077 0.000 1.001 26 A HN 0.493 nan 8.150 nan 0.000 0.498 27 N N 0.505 119.218 118.700 0.022 0.000 2.741 27 N HA -0.214 4.526 4.740 0.000 0.000 0.250 27 N C 0.855 176.379 175.510 0.022 0.000 1.115 27 N CA 2.005 55.063 53.050 0.013 0.000 0.724 27 N CB -1.438 37.069 38.487 0.034 0.000 1.090 27 N HN 2.121 nan 8.380 nan 0.000 0.558 28 G N -1.443 107.351 108.800 -0.010 0.000 2.179 28 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 28 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 28 G C -0.055 174.999 174.900 0.257 0.000 1.010 28 G CA 0.473 45.593 45.100 0.034 0.000 0.736 28 G HN 0.483 nan 8.290 nan 0.000 0.513 29 V N 0.741 120.831 119.914 0.293 0.000 2.326 29 V HA 0.728 4.848 4.120 0.000 0.000 0.281 29 V C 0.760 176.951 176.094 0.161 0.000 1.015 29 V CA -0.552 61.872 62.300 0.206 0.000 0.823 29 V CB 1.201 33.111 31.823 0.144 0.000 1.009 29 V HN 1.029 nan 8.190 nan 0.000 0.436 30 A N 4.420 127.174 122.820 -0.110 0.000 2.450 30 A HA 0.541 4.861 4.320 0.000 0.000 0.255 30 A C 0.113 177.601 177.584 -0.161 0.000 1.096 30 A CA 0.040 51.698 52.037 -0.631 0.000 0.778 30 A CB 0.344 18.555 19.000 -1.315 0.000 1.031 30 A HN 0.847 nan 8.150 nan 0.000 0.494 31 E N 2.242 122.396 120.200 -0.076 0.000 2.288 31 E HA 0.509 4.859 4.350 0.000 0.000 0.268 31 E C -1.737 174.979 176.600 0.194 0.000 0.885 31 E CA -0.580 55.931 56.400 0.184 0.000 0.767 31 E CB 1.343 31.134 29.700 0.153 0.000 1.220 31 E HN 0.759 nan 8.360 nan 0.000 0.427 32 W N 5.332 126.726 121.300 0.157 0.000 3.097 32 W HA 0.370 5.030 4.660 -0.000 0.000 0.335 32 W C -0.502 176.039 176.519 0.038 0.000 1.114 32 W CA -0.760 56.645 57.345 0.100 0.000 1.231 32 W CB 1.842 31.372 29.460 0.117 0.000 1.388 32 W HN 0.409 nan 8.180 nan 0.000 0.485 33 I N 0.780 121.474 120.570 0.208 0.000 2.934 33 I HA 0.600 4.770 4.170 0.000 0.000 0.306 33 I C 0.053 176.208 176.117 0.064 0.000 1.110 33 I CA -0.825 60.553 61.300 0.129 0.000 1.019 33 I CB 1.272 39.334 38.000 0.103 0.000 1.227 33 I HN 0.292 nan 8.210 nan 0.000 0.434 34 S N 3.011 118.744 115.700 0.055 0.000 2.645 34 S HA 0.312 4.782 4.470 0.000 0.000 0.266 34 S C 0.365 174.972 174.600 0.010 0.000 1.258 34 S CA -0.474 57.724 58.200 -0.003 0.000 0.990 34 S CB 0.734 63.932 63.200 -0.003 0.000 0.967 34 S HN 0.645 nan 8.310 nan 0.000 0.556 35 S N 2.358 118.048 115.700 -0.016 0.000 3.829 35 S HA 0.280 4.750 4.470 0.000 0.000 0.250 35 S C -0.451 174.150 174.600 0.002 0.000 1.263 35 S CA -0.338 57.856 58.200 -0.010 0.000 0.955 35 S CB -1.689 61.497 63.200 -0.024 0.000 1.611 35 S HN 0.689 nan 8.310 nan 0.000 0.483 36 N N -0.288 118.421 118.700 0.015 0.000 2.972 36 N HA 0.356 5.096 4.740 0.000 0.000 0.262 36 N C -0.958 174.560 175.510 0.013 0.000 1.478 36 N CA -0.865 52.194 53.050 0.016 0.000 0.841 36 N CB 0.991 39.498 38.487 0.033 0.000 1.512 36 N HN 0.310 nan 8.380 nan 0.000 0.548 37 S N -0.364 115.340 115.700 0.007 0.000 2.579 37 S HA 0.183 4.653 4.470 0.000 0.000 0.275 37 S C 1.013 175.619 174.600 0.011 0.000 1.345 37 S CA -0.210 57.993 58.200 0.006 0.000 1.031 37 S CB 1.251 64.450 63.200 -0.001 0.000 0.892 37 S HN 0.580 nan 8.310 nan 0.000 0.529 38 R N 1.393 121.901 120.500 0.015 0.000 2.241 38 R HA -0.068 4.272 4.340 0.000 0.000 0.224 38 R C 2.319 178.629 176.300 0.016 0.000 1.101 38 R CA 1.517 57.630 56.100 0.022 0.000 0.995 38 R CB -0.696 29.619 30.300 0.025 0.000 0.870 38 R HN 0.893 nan 8.270 nan 0.000 0.463 39 S N -1.247 114.457 115.700 0.006 0.000 2.489 39 S HA -0.050 4.420 4.470 0.000 0.000 0.228 39 S C 1.362 175.948 174.600 -0.024 0.000 0.995 39 S CA 0.436 58.634 58.200 -0.003 0.000 0.934 39 S CB 0.165 63.361 63.200 -0.005 0.000 0.771 39 S HN 0.399 nan 8.310 nan 0.000 0.522 40 Q N 0.315 120.100 119.800 -0.024 0.000 2.189 40 Q HA 0.492 4.832 4.340 0.000 0.000 0.223 40 Q C 0.225 176.208 176.000 -0.029 0.000 0.828 40 Q CA -0.072 55.702 55.803 -0.048 0.000 0.967 40 Q CB 1.061 29.775 28.738 -0.039 0.000 1.139 40 Q HN 0.624 nan 8.270 nan 0.000 0.497 41 A N 0.398 123.223 122.820 0.009 0.000 2.351 41 A HA 0.375 4.695 4.320 0.000 0.000 0.257 41 A C -0.897 176.728 177.584 0.067 0.000 1.087 41 A CA -0.241 51.840 52.037 0.073 0.000 0.798 41 A CB 0.190 19.235 19.000 0.074 0.000 1.033 41 A HN 0.156 nan 8.150 nan 0.000 0.488 42 Y N 0.500 120.779 120.300 -0.035 0.000 2.326 42 Y HA 0.453 5.003 4.550 0.000 0.000 0.333 42 Y C 0.701 176.601 175.900 0.001 0.000 1.240 42 Y CA 0.729 58.809 58.100 -0.035 0.000 1.365 42 Y CB 0.980 39.405 38.460 -0.058 0.000 1.289 42 Y HN 0.689 nan 8.280 nan 0.000 0.548 43 K N 1.218 121.718 120.400 0.167 0.000 2.501 43 K HA 0.749 5.069 4.320 0.000 0.000 0.252 43 K C -2.251 174.455 176.600 0.177 0.000 0.934 43 K CA -0.605 55.781 56.287 0.165 0.000 0.797 43 K CB 1.563 34.145 32.500 0.136 0.000 1.270 43 K HN 0.445 nan 8.250 nan 0.000 0.431 44 V N 2.656 122.710 119.914 0.233 0.000 2.638 44 V HA 0.526 4.646 4.120 0.000 0.000 0.306 44 V C -0.611 175.709 176.094 0.377 0.000 1.052 44 V CA -0.690 61.752 62.300 0.237 0.000 0.885 44 V CB 1.776 33.686 31.823 0.144 0.000 0.999 44 V HN 0.993 nan 8.190 nan 0.000 0.424 45 T N 0.442 115.175 114.554 0.298 0.000 2.906 45 T HA 0.761 5.111 4.350 0.000 0.000 0.295 45 T C -0.858 174.007 174.700 0.275 0.000 1.061 45 T CA -0.772 61.521 62.100 0.322 0.000 1.000 45 T CB 1.809 70.807 68.868 0.217 0.000 1.103 45 T HN 0.936 nan 8.240 nan 0.000 0.486 46 C N 2.559 122.026 119.300 0.279 0.000 2.782 46 C HA 0.904 5.364 4.460 0.000 0.000 0.328 46 C C -0.869 174.217 174.990 0.160 0.000 1.145 46 C CA 0.137 59.286 59.018 0.219 0.000 1.358 46 C CB 0.622 28.525 27.740 0.272 0.000 1.841 46 C HN 1.479 nan 8.230 nan 0.000 0.477 47 S N 4.024 119.815 115.700 0.151 0.000 2.541 47 S HA 0.873 5.343 4.470 0.000 0.000 0.271 47 S C -1.405 173.232 174.600 0.060 0.000 1.133 47 S CA -0.564 57.702 58.200 0.110 0.000 0.876 47 S CB 1.351 64.607 63.200 0.093 0.000 1.105 47 S HN 1.249 nan 8.310 nan 0.000 0.470 48 V N 1.797 121.690 119.914 -0.036 0.000 2.680 48 V HA 0.857 4.977 4.120 0.000 0.000 0.309 48 V C -0.131 175.859 176.094 -0.173 0.000 1.052 48 V CA -0.841 61.303 62.300 -0.259 0.000 0.908 48 V CB 1.610 33.169 31.823 -0.439 0.000 1.001 48 V HN 1.178 nan 8.190 nan 0.000 0.431 49 R N 2.676 123.062 120.500 -0.190 0.000 2.668 49 R HA 0.517 4.857 4.340 0.000 0.000 0.272 49 R C -1.141 175.085 176.300 -0.123 0.000 1.019 49 R CA -0.800 55.229 56.100 -0.118 0.000 0.894 49 R CB 2.057 32.317 30.300 -0.067 0.000 1.228 49 R HN 0.677 nan 8.270 nan 0.000 0.460 50 Q N 2.128 121.871 119.800 -0.095 0.000 2.513 50 Q HA 0.074 4.414 4.340 0.000 0.000 0.227 50 Q C 0.610 176.573 176.000 -0.061 0.000 1.257 50 Q CA 0.299 56.051 55.803 -0.085 0.000 0.915 50 Q CB 0.706 29.401 28.738 -0.073 0.000 1.507 50 Q HN 0.770 nan 8.270 nan 0.000 0.543 51 S N 1.195 116.861 115.700 -0.057 0.000 2.400 51 S HA -0.111 4.359 4.470 0.000 0.000 0.232 51 S C 0.949 175.535 174.600 -0.023 0.000 1.025 51 S CA 0.864 59.044 58.200 -0.034 0.000 0.993 51 S CB -0.073 63.113 63.200 -0.024 0.000 0.808 51 S HN 0.555 nan 8.310 nan 0.000 0.478 52 S N -1.071 114.614 115.700 -0.025 0.000 2.806 52 S HA 0.779 5.249 4.470 0.000 0.000 0.306 52 S C 0.922 175.508 174.600 -0.023 0.000 1.167 52 S CA -0.201 57.991 58.200 -0.014 0.000 0.847 52 S CB 0.813 64.014 63.200 0.001 0.000 1.216 52 S HN 0.522 nan 8.310 nan 0.000 0.532 53 A N 0.328 123.141 122.820 -0.012 0.000 1.930 53 A HA 0.062 4.382 4.320 0.000 0.000 0.217 53 A C 1.741 179.302 177.584 -0.039 0.000 1.175 53 A CA 1.353 53.380 52.037 -0.018 0.000 0.627 53 A CB -0.735 18.266 19.000 0.002 0.000 0.815 53 A HN 0.807 nan 8.150 nan 0.000 0.443 54 Q N -0.695 119.093 119.800 -0.019 0.000 2.172 54 Q HA 0.245 4.585 4.340 0.000 0.000 0.217 54 Q C -0.910 175.053 176.000 -0.061 0.000 0.832 54 Q CA -0.210 55.564 55.803 -0.049 0.000 1.010 54 Q CB 0.315 29.107 28.738 0.090 0.000 1.133 54 Q HN 0.713 nan 8.270 nan 0.000 0.489 55 N N 0.127 118.796 118.700 -0.052 0.000 2.571 55 N HA 0.534 5.274 4.740 0.000 0.000 0.273 55 N C -1.271 174.201 175.510 -0.064 0.000 1.340 55 N CA -0.799 52.227 53.050 -0.040 0.000 0.789 55 N CB 1.832 40.315 38.487 -0.007 0.000 1.514 55 N HN -0.122 nan 8.380 nan 0.000 0.499 56 R N 0.681 121.144 120.500 -0.062 0.000 2.673 56 R HA 0.436 4.776 4.340 0.000 0.000 0.281 56 R C -1.335 174.907 176.300 -0.095 0.000 0.991 56 R CA -0.805 55.226 56.100 -0.116 0.000 0.896 56 R CB 2.354 32.562 30.300 -0.154 0.000 1.201 56 R HN 0.376 nan 8.270 nan 0.000 0.457 57 K N 2.675 122.990 120.400 -0.142 0.000 2.426 57 K HA 0.331 4.651 4.320 0.000 0.000 0.254 57 K C -1.562 174.968 176.600 -0.117 0.000 0.936 57 K CA -0.570 55.680 56.287 -0.062 0.000 0.801 57 K CB 1.141 33.628 32.500 -0.021 0.000 1.139 57 K HN 0.467 nan 8.250 nan 0.000 0.424 58 Y N 1.438 121.745 120.300 0.012 0.000 2.330 58 Y HA 0.264 4.814 4.550 0.000 0.000 0.336 58 Y C 0.095 176.009 175.900 0.023 0.000 1.036 58 Y CA -0.313 57.797 58.100 0.017 0.000 1.125 58 Y CB 2.225 40.691 38.460 0.009 0.000 1.194 58 Y HN 0.394 nan 8.280 nan 0.000 0.469 59 T N 5.703 120.360 114.554 0.171 0.000 2.791 59 T HA 0.616 4.966 4.350 0.000 0.000 0.288 59 T C -0.530 174.249 174.700 0.131 0.000 0.999 59 T CA -0.483 61.690 62.100 0.122 0.000 0.952 59 T CB 0.229 69.148 68.868 0.086 0.000 0.938 59 T HN 0.355 nan 8.240 nan 0.000 0.444 60 I N 3.266 123.902 120.570 0.110 0.000 2.465 60 I HA 0.497 4.667 4.170 0.000 0.000 0.291 60 I C -0.205 175.970 176.117 0.096 0.000 1.014 60 I CA -0.823 60.537 61.300 0.101 0.000 1.093 60 I CB 1.951 39.987 38.000 0.060 0.000 1.267 60 I HN 0.299 nan 8.210 nan 0.000 0.431 61 K N 5.158 125.627 120.400 0.116 0.000 2.422 61 K HA 0.808 5.129 4.320 0.000 0.000 0.251 61 K C -1.535 175.145 176.600 0.133 0.000 0.933 61 K CA -0.839 55.524 56.287 0.127 0.000 0.798 61 K CB 3.218 35.803 32.500 0.142 0.000 1.238 61 K HN 0.229 nan 8.250 nan 0.000 0.428 62 V N 1.918 121.907 119.914 0.125 0.000 2.709 62 V HA 0.333 4.453 4.120 0.000 0.000 0.308 62 V C -0.864 175.281 176.094 0.085 0.000 1.062 62 V CA -0.863 61.503 62.300 0.110 0.000 0.901 62 V CB 1.988 33.867 31.823 0.092 0.000 1.003 62 V HN 0.743 nan 8.190 nan 0.000 0.425 63 E N 2.650 122.877 120.200 0.044 0.000 2.191 63 E HA 0.571 4.921 4.350 0.000 0.000 0.263 63 E C -1.494 174.997 176.600 -0.182 0.000 0.881 63 E CA -0.565 55.774 56.400 -0.101 0.000 0.757 63 E CB 2.621 32.278 29.700 -0.072 0.000 1.147 63 E HN 0.420 nan 8.360 nan 0.000 0.414 64 V N 5.785 125.538 119.914 -0.270 0.000 2.334 64 V HA 0.321 4.441 4.120 0.000 0.000 0.281 64 V C -2.041 173.772 176.094 -0.469 0.000 1.016 64 V CA -1.647 60.394 62.300 -0.433 0.000 0.832 64 V CB 1.143 32.871 31.823 -0.158 0.000 0.999 64 V HN 0.556 nan 8.190 nan 0.000 0.439 65 P HA 0.386 nan 4.420 nan 0.000 0.282 65 P C -1.219 175.726 177.300 -0.591 0.000 1.259 65 P CA -0.910 61.886 63.100 -0.505 0.000 0.826 65 P CB 1.794 33.242 31.700 -0.420 0.000 1.064 66 K N 2.322 122.266 120.400 -0.760 0.000 2.404 66 K HA 0.297 4.617 4.320 0.000 0.000 0.257 66 K C -0.539 175.709 176.600 -0.587 0.000 1.026 66 K CA -0.879 54.833 56.287 -0.959 0.000 0.951 66 K CB -0.472 30.764 32.500 -2.106 0.000 1.203 66 K HN 0.320 nan 8.250 nan 0.000 0.446 67 V N 1.754 121.448 119.914 -0.367 0.000 2.686 67 V HA 0.849 4.969 4.120 0.000 0.000 0.295 67 V C 0.043 176.026 176.094 -0.184 0.000 1.055 67 V CA -0.117 62.046 62.300 -0.229 0.000 1.050 67 V CB 0.626 32.363 31.823 -0.143 0.000 0.984 67 V HN 0.796 nan 8.190 nan 0.000 0.482 68 A N 3.375 126.114 122.820 -0.136 0.000 2.583 68 A HA 0.867 5.187 4.320 0.000 0.000 0.289 68 A C -0.269 177.278 177.584 -0.062 0.000 1.151 68 A CA -0.626 51.353 52.037 -0.096 0.000 0.695 68 A CB 1.726 20.668 19.000 -0.096 0.000 1.290 68 A HN 0.930 nan 8.150 nan 0.000 0.419 69 T N 1.459 115.987 114.554 -0.044 0.000 2.815 69 T HA 0.553 4.903 4.350 0.000 0.000 0.289 69 T C -0.575 174.112 174.700 -0.021 0.000 1.000 69 T CA -0.159 61.923 62.100 -0.029 0.000 0.958 69 T CB 1.039 69.893 68.868 -0.024 0.000 0.944 69 T HN 0.627 nan 8.240 nan 0.000 0.442 70 Q N 2.217 122.007 119.800 -0.017 0.000 2.312 70 Q HA 0.431 4.771 4.340 0.000 0.000 0.263 70 Q C -0.919 175.078 176.000 -0.005 0.000 0.995 70 Q CA -0.647 55.150 55.803 -0.009 0.000 0.853 70 Q CB 1.182 29.915 28.738 -0.007 0.000 1.300 70 Q HN 0.499 nan 8.270 nan 0.000 0.448 71 T N 3.470 118.023 114.554 -0.002 0.000 2.782 71 T HA 0.301 4.651 4.350 0.000 0.000 0.298 71 T C -0.601 174.100 174.700 0.002 0.000 0.944 71 T CA -0.287 61.813 62.100 -0.001 0.000 1.001 71 T CB 0.159 69.027 68.868 -0.000 0.000 0.932 71 T HN 0.333 nan 8.240 nan 0.000 0.524 72 V N 2.531 122.445 119.914 0.001 0.000 2.417 72 V HA 0.644 4.764 4.120 0.000 0.000 0.291 72 V C 1.185 177.280 176.094 0.003 0.000 1.024 72 V CA -0.696 61.605 62.300 0.003 0.000 0.861 72 V CB 1.144 32.969 31.823 0.004 0.000 0.985 72 V HN 1.043 nan 8.190 nan 0.000 0.436 73 G N 3.430 112.232 108.800 0.004 0.000 2.283 73 G HA2 0.028 3.988 3.960 0.000 0.000 0.280 73 G HA3 0.028 3.988 3.960 0.000 0.000 0.280 73 G C 1.185 176.087 174.900 0.002 0.000 1.029 73 G CA 0.792 45.893 45.100 0.003 0.000 0.840 73 G HN 2.356 nan 8.290 nan 0.000 0.505 74 G N -3.455 105.346 108.800 0.002 0.000 2.179 74 G HA2 -0.024 3.937 3.960 0.000 0.000 0.260 74 G HA3 -0.024 3.937 3.960 0.000 0.000 0.260 74 G C 0.351 175.251 174.900 0.000 0.000 0.977 74 G CA 0.647 45.748 45.100 0.001 0.000 0.641 74 G HN 1.690 nan 8.290 nan 0.000 0.533 75 V N 0.822 120.736 119.914 0.000 0.000 2.628 75 V HA 0.513 4.633 4.120 0.000 0.000 0.306 75 V C 0.176 176.269 176.094 -0.002 0.000 1.045 75 V CA -1.077 61.223 62.300 -0.001 0.000 0.905 75 V CB 1.913 33.736 31.823 -0.000 0.000 0.997 75 V HN 0.331 nan 8.190 nan 0.000 0.436 76 E N 4.190 124.388 120.200 -0.003 0.000 2.259 76 E HA 0.547 4.897 4.350 0.000 0.000 0.281 76 E C -1.225 175.371 176.600 -0.006 0.000 1.027 76 E CA -0.282 56.115 56.400 -0.005 0.000 0.838 76 E CB 1.528 31.224 29.700 -0.006 0.000 1.066 76 E HN 0.420 nan 8.360 nan 0.000 0.401 77 L N 4.569 125.787 121.223 -0.007 0.000 2.381 77 L HA 0.437 4.777 4.340 0.000 0.000 0.268 77 L C -2.301 174.561 176.870 -0.014 0.000 0.997 77 L CA -2.481 52.354 54.840 -0.008 0.000 0.818 77 L CB 2.243 44.299 42.059 -0.005 0.000 1.310 77 L HN 0.319 nan 8.230 nan 0.000 0.416 78 P HA 0.209 nan 4.420 nan 0.000 0.276 78 P C -0.873 176.411 177.300 -0.026 0.000 1.243 78 P CA -0.029 63.057 63.100 -0.022 0.000 0.768 78 P CB 2.204 33.893 31.700 -0.018 0.000 0.856 79 V N 2.618 122.508 119.914 -0.040 0.000 3.202 79 V HA 0.718 4.838 4.120 0.000 0.000 0.306 79 V C -1.010 175.038 176.094 -0.077 0.000 1.283 79 V CA -1.036 61.238 62.300 -0.043 0.000 1.065 79 V CB 2.515 34.320 31.823 -0.031 0.000 1.079 79 V HN 0.634 nan 8.190 nan 0.000 0.448 80 A N 0.924 123.694 122.820 -0.083 0.000 2.273 80 A HA 0.773 5.093 4.320 0.000 0.000 0.315 80 A C 0.815 178.320 177.584 -0.132 0.000 1.256 80 A CA 0.266 52.216 52.037 -0.146 0.000 0.851 80 A CB 1.259 20.177 19.000 -0.138 0.000 1.172 80 A HN 1.539 nan 8.150 nan 0.000 0.508 81 A N 3.277 125.966 122.820 -0.219 0.000 1.908 81 A HA 0.166 4.486 4.320 0.000 0.000 0.218 81 A C 0.871 178.458 177.584 0.005 0.000 1.181 81 A CA 1.687 53.637 52.037 -0.145 0.000 0.627 81 A CB -0.358 18.493 19.000 -0.249 0.000 0.818 81 A HN 1.429 nan 8.150 nan 0.000 0.445 82 W N -3.830 117.444 121.300 -0.044 0.000 2.989 82 W HA 0.739 5.399 4.660 0.000 0.000 0.344 82 W C -1.124 175.330 176.519 -0.108 0.000 1.233 82 W CA -1.151 56.166 57.345 -0.046 0.000 1.187 82 W CB 0.562 30.005 29.460 -0.029 0.000 1.443 82 W HN -0.095 nan 8.180 nan 0.000 0.573 83 R N 1.146 121.843 120.500 0.329 0.000 2.673 83 R HA 0.495 4.835 4.340 0.000 0.000 0.281 83 R C -0.846 175.384 176.300 -0.118 0.000 0.991 83 R CA -0.664 55.425 56.100 -0.019 0.000 0.896 83 R CB 2.656 32.758 30.300 -0.330 0.000 1.201 83 R HN 0.445 nan 8.270 nan 0.000 0.457 84 S N 1.988 117.581 115.700 -0.179 0.000 2.489 84 S HA 0.525 4.995 4.470 0.000 0.000 0.291 84 S C -1.384 172.975 174.600 -0.400 0.000 1.151 84 S CA -0.444 57.666 58.200 -0.151 0.000 1.082 84 S CB 0.492 63.717 63.200 0.042 0.000 1.019 84 S HN 0.422 nan 8.310 nan 0.000 0.492 85 Y N 3.490 123.824 120.300 0.056 0.000 2.350 85 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 85 Y C -0.281 175.643 175.900 0.041 0.000 0.961 85 Y CA -0.984 57.145 58.100 0.047 0.000 1.100 85 Y CB 1.533 40.018 38.460 0.041 0.000 1.179 85 Y HN 0.576 nan 8.280 nan 0.000 0.454 86 L N 4.840 126.167 121.223 0.174 0.000 2.313 86 L HA 0.585 4.925 4.340 0.000 0.000 0.283 86 L C -1.226 175.717 176.870 0.122 0.000 1.013 86 L CA -0.437 54.475 54.840 0.119 0.000 0.816 86 L CB 0.920 43.029 42.059 0.082 0.000 1.236 86 L HN 0.597 nan 8.230 nan 0.000 0.419 87 N N 7.023 125.781 118.700 0.097 0.000 2.448 87 N HA 0.509 5.249 4.740 0.000 0.000 0.279 87 N C -1.236 174.312 175.510 0.063 0.000 1.025 87 N CA -0.336 52.763 53.050 0.082 0.000 0.898 87 N CB 1.970 40.500 38.487 0.070 0.000 1.303 87 N HN 0.765 nan 8.380 nan 0.000 0.495 88 M N 0.002 119.639 119.600 0.061 0.000 2.465 88 M HA 0.606 5.086 4.480 0.000 0.000 0.316 88 M C -1.176 175.160 176.300 0.061 0.000 1.121 88 M CA -0.531 54.800 55.300 0.051 0.000 0.934 88 M CB 2.620 35.242 32.600 0.037 0.000 1.692 88 M HN 0.071 nan 8.290 nan 0.000 0.444 89 E N 2.893 123.127 120.200 0.057 0.000 2.234 89 E HA 0.607 4.957 4.350 0.000 0.000 0.266 89 E C -1.891 174.753 176.600 0.072 0.000 0.877 89 E CA -0.967 55.476 56.400 0.072 0.000 0.758 89 E CB 3.261 32.995 29.700 0.057 0.000 1.170 89 E HN 0.695 nan 8.360 nan 0.000 0.415 90 L N 1.996 123.285 121.223 0.109 0.000 2.372 90 L HA 0.393 4.733 4.340 0.000 0.000 0.274 90 L C -1.067 175.887 176.870 0.140 0.000 0.988 90 L CA -0.057 54.848 54.840 0.108 0.000 0.833 90 L CB 1.884 43.998 42.059 0.092 0.000 1.236 90 L HN 0.375 nan 8.230 nan 0.000 0.410 91 T N 6.706 121.315 114.554 0.092 0.000 2.749 91 T HA 0.618 4.968 4.350 0.000 0.000 0.287 91 T C -0.092 174.656 174.700 0.080 0.000 0.970 91 T CA 0.003 62.150 62.100 0.077 0.000 0.980 91 T CB 0.423 69.321 68.868 0.050 0.000 0.924 91 T HN 0.426 nan 8.240 nan 0.000 0.456 92 I N 6.082 126.705 120.570 0.087 0.000 2.436 92 I HA 0.360 4.530 4.170 0.000 0.000 0.289 92 I C -2.119 174.028 176.117 0.049 0.000 1.010 92 I CA -2.844 58.505 61.300 0.082 0.000 1.098 92 I CB 2.445 40.520 38.000 0.124 0.000 1.266 92 I HN 0.333 nan 8.210 nan 0.000 0.434 93 P HA 0.097 nan 4.420 nan 0.000 0.272 93 P C 0.922 178.185 177.300 -0.062 0.000 1.223 93 P CA -0.117 63.019 63.100 0.060 0.000 0.784 93 P CB 0.935 32.758 31.700 0.204 0.000 0.923 94 I N -2.453 117.942 120.570 -0.291 0.000 2.916 94 I HA -0.140 4.030 4.170 0.000 0.000 0.267 94 I C 0.988 176.825 176.117 -0.466 0.000 1.263 94 I CA 1.218 62.269 61.300 -0.416 0.000 1.471 94 I CB -0.935 36.746 38.000 -0.531 0.000 1.089 94 I HN -0.017 nan 8.210 nan 0.000 0.468 95 F N 2.404 122.363 119.950 0.013 0.000 2.780 95 F HA 0.376 4.903 4.527 -0.000 0.000 0.299 95 F C 1.785 177.593 175.800 0.015 0.000 1.146 95 F CA -0.095 57.912 58.000 0.012 0.000 1.428 95 F CB -0.609 38.397 39.000 0.010 0.000 1.115 95 F HN 0.021 nan 8.300 nan 0.000 0.583 96 A N 0.621 123.506 122.820 0.109 0.000 2.454 96 A HA 0.364 4.684 4.320 0.000 0.000 0.260 96 A C 0.703 178.320 177.584 0.054 0.000 1.106 96 A CA -0.087 52.000 52.037 0.083 0.000 0.780 96 A CB -0.203 18.838 19.000 0.068 0.000 1.044 96 A HN 0.141 nan 8.150 nan 0.000 0.498 97 T N 1.778 116.365 114.554 0.054 0.000 2.726 97 T HA 0.055 4.405 4.350 0.000 0.000 0.294 97 T C 1.549 176.267 174.700 0.030 0.000 1.013 97 T CA -0.154 61.969 62.100 0.039 0.000 0.996 97 T CB 0.278 69.170 68.868 0.039 0.000 1.016 97 T HN 0.718 nan 8.240 nan 0.000 0.529 98 N N 0.860 119.574 118.700 0.023 0.000 2.244 98 N HA -0.092 4.648 4.740 0.000 0.000 0.183 98 N C 2.192 177.709 175.510 0.012 0.000 1.016 98 N CA 1.317 54.378 53.050 0.017 0.000 0.866 98 N CB -0.400 38.096 38.487 0.014 0.000 0.980 98 N HN 0.620 nan 8.380 nan 0.000 0.430 99 S N -0.180 115.528 115.700 0.013 0.000 2.428 99 S HA -0.020 4.450 4.470 0.000 0.000 0.230 99 S C 1.363 175.969 174.600 0.010 0.000 1.014 99 S CA 0.705 58.910 58.200 0.009 0.000 0.957 99 S CB -0.022 63.184 63.200 0.010 0.000 0.784 99 S HN 0.086 nan 8.310 nan 0.000 0.499 100 D N 1.347 121.759 120.400 0.019 0.000 2.123 100 D HA 0.015 4.655 4.640 0.000 0.000 0.200 100 D C 1.990 178.300 176.300 0.016 0.000 0.976 100 D CA 0.957 54.970 54.000 0.022 0.000 0.831 100 D CB -0.624 40.199 40.800 0.037 0.000 0.974 100 D HN 0.430 nan 8.370 nan 0.000 0.469 101 C N 1.013 120.323 119.300 0.015 0.000 2.425 101 C HA -0.069 4.391 4.460 0.000 0.000 0.277 101 C C 2.444 177.424 174.990 -0.017 0.000 1.280 101 C CA 0.422 59.442 59.018 0.004 0.000 1.744 101 C CB -0.763 26.984 27.740 0.011 0.000 1.989 101 C HN 0.410 nan 8.230 nan 0.000 0.491 102 E N 0.221 120.413 120.200 -0.014 0.000 2.268 102 E HA -0.165 4.185 4.350 0.000 0.000 0.195 102 E C 1.881 178.468 176.600 -0.022 0.000 0.995 102 E CA 0.599 56.986 56.400 -0.023 0.000 0.836 102 E CB -0.146 29.544 29.700 -0.016 0.000 0.763 102 E HN 0.444 nan 8.360 nan 0.000 0.491 103 L N 0.715 121.931 121.223 -0.013 0.000 2.109 103 L HA -0.099 4.241 4.340 0.000 0.000 0.207 103 L C 1.955 178.815 176.870 -0.016 0.000 1.086 103 L CA 1.374 56.208 54.840 -0.011 0.000 0.760 103 L CB -0.105 41.953 42.059 -0.002 0.000 0.910 103 L HN 0.117 nan 8.230 nan 0.000 0.437 104 I N -2.060 118.499 120.570 -0.018 0.000 2.252 104 I HA -0.244 3.926 4.170 0.000 0.000 0.245 104 I C 2.264 178.356 176.117 -0.043 0.000 1.102 104 I CA 0.786 62.072 61.300 -0.024 0.000 1.385 104 I CB -0.337 37.650 38.000 -0.023 0.000 1.064 104 I HN -0.001 nan 8.210 nan 0.000 0.414 105 V N 1.054 120.934 119.914 -0.056 0.000 2.343 105 V HA -0.287 3.833 4.120 0.000 0.000 0.247 105 V C 2.404 178.466 176.094 -0.054 0.000 1.051 105 V CA 1.867 64.125 62.300 -0.070 0.000 1.036 105 V CB -0.728 31.046 31.823 -0.082 0.000 0.654 105 V HN 0.392 nan 8.190 nan 0.000 0.451 106 K N 0.360 120.736 120.400 -0.040 0.000 2.097 106 K HA -0.097 4.223 4.320 0.000 0.000 0.206 106 K C 2.318 178.901 176.600 -0.028 0.000 1.049 106 K CA 1.399 57.667 56.287 -0.032 0.000 0.933 106 K CB -0.433 32.052 32.500 -0.025 0.000 0.717 106 K HN 0.472 nan 8.250 nan 0.000 0.442 107 A N 1.356 124.161 122.820 -0.025 0.000 1.902 107 A HA -0.165 4.155 4.320 0.000 0.000 0.217 107 A C 2.115 179.685 177.584 -0.023 0.000 1.181 107 A CA 1.532 53.557 52.037 -0.020 0.000 0.623 107 A CB -0.457 18.534 19.000 -0.015 0.000 0.818 107 A HN 0.192 nan 8.150 nan 0.000 0.443 108 M N -1.208 118.373 119.600 -0.032 0.000 2.254 108 M HA -0.165 4.315 4.480 0.000 0.000 0.265 108 M C 2.326 178.606 176.300 -0.034 0.000 1.066 108 M CA 1.322 56.601 55.300 -0.034 0.000 1.123 108 M CB -0.301 32.270 32.600 -0.048 0.000 1.388 108 M HN 0.495 nan 8.290 nan 0.000 0.425 109 Q N -0.237 119.540 119.800 -0.037 0.000 2.123 109 Q HA -0.040 4.300 4.340 0.000 0.000 0.199 109 Q C 2.253 178.238 176.000 -0.025 0.000 0.966 109 Q CA 1.305 57.088 55.803 -0.034 0.000 0.845 109 Q CB -0.224 28.491 28.738 -0.038 0.000 0.907 109 Q HN 0.648 nan 8.270 nan 0.000 0.439 110 G N 1.027 109.814 108.800 -0.022 0.000 2.408 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 110 G C 1.392 176.282 174.900 -0.016 0.000 1.150 110 G CA 0.447 45.536 45.100 -0.018 0.000 0.776 110 G HN 0.254 nan 8.290 nan 0.000 0.542 111 L N 0.097 121.310 121.223 -0.016 0.000 2.081 111 L HA 0.029 4.369 4.340 0.000 0.000 0.212 111 L C 2.175 179.038 176.870 -0.011 0.000 1.080 111 L CA 1.578 56.410 54.840 -0.013 0.000 0.754 111 L CB -0.093 41.959 42.059 -0.012 0.000 0.893 111 L HN 0.200 nan 8.230 nan 0.000 0.433 112 L N -1.025 120.191 121.223 -0.012 0.000 2.667 112 L HA 0.137 4.477 4.340 0.000 0.000 0.232 112 L C 0.882 177.747 176.870 -0.009 0.000 1.138 112 L CA -0.252 54.583 54.840 -0.008 0.000 0.921 112 L CB -0.328 41.727 42.059 -0.008 0.000 1.180 112 L HN 0.071 nan 8.230 nan 0.000 0.487 113 K N 1.308 121.702 120.400 -0.011 0.000 2.436 113 K HA -0.009 4.311 4.320 0.000 0.000 0.275 113 K C -0.262 176.333 176.600 -0.009 0.000 0.999 113 K CA -0.350 55.931 56.287 -0.011 0.000 0.980 113 K CB 0.566 33.059 32.500 -0.013 0.000 0.919 113 K HN -0.043 nan 8.250 nan 0.000 0.484 114 D N 1.827 122.223 120.400 -0.007 0.000 2.488 114 D HA 0.043 4.683 4.640 0.000 0.000 0.238 114 D C 1.093 177.388 176.300 -0.008 0.000 1.138 114 D CA 1.662 55.660 54.000 -0.005 0.000 0.873 114 D CB 0.997 41.795 40.800 -0.003 0.000 1.183 114 D HN 0.843 nan 8.370 nan 0.000 0.458 115 G N 2.587 111.382 108.800 -0.009 0.000 2.284 115 G HA2 -0.267 3.693 3.960 0.000 0.000 0.230 115 G HA3 -0.267 3.693 3.960 0.000 0.000 0.230 115 G C 0.550 175.439 174.900 -0.018 0.000 1.021 115 G CA -0.283 44.810 45.100 -0.013 0.000 0.619 115 G HN 0.512 nan 8.290 nan 0.000 0.510 116 N N 1.930 120.620 118.700 -0.017 0.000 2.444 116 N HA 0.420 5.160 4.740 0.000 0.000 0.255 116 N C -1.021 174.474 175.510 -0.025 0.000 1.255 116 N CA -1.140 51.897 53.050 -0.020 0.000 0.933 116 N CB 0.748 39.225 38.487 -0.017 0.000 1.143 116 N HN 0.055 nan 8.380 nan 0.000 0.453 117 P HA -0.177 nan 4.420 nan 0.000 0.216 117 P C 1.313 178.595 177.300 -0.029 0.000 1.167 117 P CA 1.354 64.429 63.100 -0.042 0.000 0.914 117 P CB 0.185 31.858 31.700 -0.045 0.000 0.793 118 I N -0.152 120.408 120.570 -0.018 0.000 2.127 118 I HA -0.177 3.993 4.170 0.000 0.000 0.241 118 I C -0.497 175.619 176.117 -0.001 0.000 1.075 118 I CA 2.054 63.350 61.300 -0.007 0.000 1.334 118 I CB -1.927 36.072 38.000 -0.003 0.000 1.040 118 I HN 0.112 nan 8.210 nan 0.000 0.405 119 P HA -0.059 nan 4.420 nan 0.000 0.226 119 P C 1.431 178.733 177.300 0.004 0.000 1.153 119 P CA 1.295 64.397 63.100 0.003 0.000 0.777 119 P CB 0.076 31.777 31.700 0.002 0.000 0.794 120 S N 0.019 115.718 115.700 -0.003 0.000 2.395 120 S HA 0.060 4.531 4.470 0.000 0.000 0.225 120 S C 2.165 176.769 174.600 0.007 0.000 1.027 120 S CA 0.969 59.167 58.200 -0.003 0.000 0.965 120 S CB -0.604 62.585 63.200 -0.019 0.000 0.812 120 S HN 0.181 nan 8.310 nan 0.000 0.482 121 A N 1.813 124.636 122.820 0.006 0.000 1.854 121 A HA 0.033 4.353 4.320 0.000 0.000 0.214 121 A C 2.020 179.623 177.584 0.031 0.000 1.192 121 A CA 0.986 53.040 52.037 0.027 0.000 0.611 121 A CB -0.732 18.284 19.000 0.026 0.000 0.832 121 A HN 0.440 nan 8.150 nan 0.000 0.442 122 I N 0.055 120.638 120.570 0.022 0.000 2.127 122 I HA -0.315 3.855 4.170 0.000 0.000 0.241 122 I C 2.863 178.993 176.117 0.022 0.000 1.075 122 I CA 1.317 62.630 61.300 0.021 0.000 1.334 122 I CB -0.398 37.613 38.000 0.019 0.000 1.040 122 I HN 0.346 nan 8.210 nan 0.000 0.405 123 A N 0.330 123.164 122.820 0.023 0.000 2.178 123 A HA 0.068 4.389 4.320 0.000 0.000 0.218 123 A C 2.098 179.698 177.584 0.027 0.000 1.157 123 A CA 1.593 53.646 52.037 0.026 0.000 0.689 123 A CB -0.492 18.522 19.000 0.023 0.000 0.787 123 A HN 0.476 nan 8.150 nan 0.000 0.465 124 A N -1.213 121.625 122.820 0.030 0.000 2.503 124 A HA 0.330 4.650 4.320 0.000 0.000 0.263 124 A C 0.599 178.203 177.584 0.034 0.000 1.258 124 A CA 0.021 52.079 52.037 0.035 0.000 0.936 124 A CB -0.266 18.762 19.000 0.047 0.000 1.070 124 A HN 0.401 nan 8.150 nan 0.000 0.522 125 N N 0.327 119.042 118.700 0.025 0.000 2.725 125 N HA -0.148 4.592 4.740 0.000 0.000 0.251 125 N C -0.135 175.390 175.510 0.025 0.000 1.031 125 N CA 1.231 54.288 53.050 0.013 0.000 0.720 125 N CB -1.033 37.454 38.487 0.000 0.000 0.930 125 N HN 0.576 nan 8.380 nan 0.000 0.543 126 S N -1.735 113.994 115.700 0.048 0.000 2.671 126 S HA 0.837 5.307 4.470 0.000 0.000 0.299 126 S C 0.390 175.047 174.600 0.094 0.000 1.116 126 S CA 0.083 58.334 58.200 0.086 0.000 0.912 126 S CB 2.127 65.419 63.200 0.152 0.000 1.130 126 S HN 0.343 nan 8.310 nan 0.000 0.501 127 G N 0.724 109.607 108.800 0.139 0.000 2.613 127 G HA2 0.634 4.594 3.960 0.000 0.000 0.303 127 G HA3 0.634 4.594 3.960 0.000 0.000 0.303 127 G C -1.152 173.867 174.900 0.198 0.000 1.312 127 G CA -0.712 44.465 45.100 0.129 0.000 1.036 127 G HN 0.622 nan 8.290 nan 0.000 0.513 128 I N 0.464 121.111 120.570 0.129 0.000 2.396 128 I HA 0.491 4.661 4.170 0.000 0.000 0.292 128 I C -0.221 175.991 176.117 0.158 0.000 0.999 128 I CA -0.018 61.322 61.300 0.066 0.000 1.310 128 I CB 0.908 38.916 38.000 0.014 0.000 1.404 128 I HN 0.577 nan 8.210 nan 0.000 0.496 129 Y N 0.000 120.299 120.300 -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 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758