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 1zdi_1_C 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 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 S N -0.191 115.566 115.700 0.095 0.000 2.543 2 S HA 0.518 4.988 4.470 0.000 0.000 0.274 2 S C -0.392 174.296 174.600 0.147 0.000 1.149 2 S CA -0.010 58.273 58.200 0.137 0.000 0.866 2 S CB 1.325 64.620 63.200 0.158 0.000 1.111 2 S HN 1.297 nan 8.310 nan 0.000 0.457 3 N N 0.483 119.297 118.700 0.190 0.000 2.177 3 N HA 0.130 4.870 4.740 0.000 0.000 0.218 3 N C -0.410 175.319 175.510 0.365 0.000 1.182 3 N CA -0.165 53.005 53.050 0.200 0.000 0.882 3 N CB 0.005 38.576 38.487 0.141 0.000 1.052 3 N HN 0.396 nan 8.380 nan 0.000 0.519 4 F N 3.286 123.317 119.950 0.135 0.000 2.606 4 F HA 0.426 4.953 4.527 0.000 0.000 0.347 4 F C -0.002 175.891 175.800 0.156 0.000 1.207 4 F CA -0.844 57.203 58.000 0.078 0.000 1.306 4 F CB -0.776 38.148 39.000 -0.127 0.000 1.657 4 F HN 0.037 nan 8.300 nan 0.000 0.606 5 T N 0.026 114.775 114.554 0.325 0.000 2.858 5 T HA 0.392 4.742 4.350 0.000 0.000 0.285 5 T C -0.441 174.513 174.700 0.423 0.000 1.052 5 T CA -1.054 61.164 62.100 0.197 0.000 1.009 5 T CB 1.731 70.696 68.868 0.161 0.000 1.241 5 T HN 0.453 nan 8.240 nan 0.000 0.542 6 Q N 0.405 120.346 119.800 0.236 0.000 2.354 6 Q HA 0.559 4.899 4.340 0.000 0.000 0.244 6 Q C -1.231 174.931 176.000 0.269 0.000 0.969 6 Q CA -0.787 55.152 55.803 0.226 0.000 0.885 6 Q CB 0.489 29.265 28.738 0.062 0.000 1.241 6 Q HN 0.756 nan 8.270 nan 0.000 0.461 7 F N -1.346 118.579 119.950 -0.042 0.000 2.686 7 F HA 0.561 5.088 4.527 -0.000 0.000 0.311 7 F C -1.782 173.947 175.800 -0.118 0.000 1.128 7 F CA -1.450 56.494 58.000 -0.094 0.000 0.946 7 F CB 0.730 39.640 39.000 -0.150 0.000 1.336 7 F HN 0.230 nan 8.300 nan 0.000 0.457 8 V N 3.225 123.147 119.914 0.014 0.000 2.427 8 V HA 0.122 4.242 4.120 0.000 0.000 0.268 8 V C 0.613 176.654 176.094 -0.090 0.000 1.046 8 V CA -0.130 62.104 62.300 -0.111 0.000 0.970 8 V CB 0.771 32.566 31.823 -0.046 0.000 1.001 8 V HN 0.886 nan 8.190 nan 0.000 0.476 9 L N 6.582 127.632 121.223 -0.289 0.000 2.145 9 L HA 0.256 4.596 4.340 0.000 0.000 0.201 9 L C 0.728 177.518 176.870 -0.135 0.000 1.075 9 L CA 1.710 56.429 54.840 -0.202 0.000 0.773 9 L CB 0.497 42.348 42.059 -0.346 0.000 0.936 9 L HN 0.442 nan 8.230 nan 0.000 0.451 10 V N 1.491 121.282 119.914 -0.206 0.000 2.350 10 V HA 0.301 4.421 4.120 0.000 0.000 0.285 10 V C -0.895 175.130 176.094 -0.114 0.000 1.014 10 V CA -0.971 61.242 62.300 -0.145 0.000 0.831 10 V CB 1.148 32.857 31.823 -0.189 0.000 1.000 10 V HN 0.118 nan 8.190 nan 0.000 0.433 11 D N 4.465 124.826 120.400 -0.066 0.000 2.347 11 D HA 0.170 4.810 4.640 0.000 0.000 0.235 11 D C -0.394 175.881 176.300 -0.042 0.000 1.149 11 D CA -0.163 53.806 54.000 -0.051 0.000 0.850 11 D CB 0.859 41.640 40.800 -0.032 0.000 1.061 11 D HN 0.432 nan 8.370 nan 0.000 0.487 12 N N 3.141 121.814 118.700 -0.046 0.000 2.990 12 N HA 0.302 5.042 4.740 0.000 0.000 0.288 12 N C 0.840 176.333 175.510 -0.028 0.000 1.624 12 N CA -0.038 52.992 53.050 -0.033 0.000 0.961 12 N CB 0.949 39.414 38.487 -0.038 0.000 1.259 12 N HN 0.768 nan 8.380 nan 0.000 0.489 13 G N 1.320 110.107 108.800 -0.022 0.000 2.561 13 G HA2 -0.311 3.649 3.960 0.000 0.000 0.289 13 G HA3 -0.311 3.649 3.960 0.000 0.000 0.289 13 G C 0.571 175.457 174.900 -0.023 0.000 1.169 13 G CA 0.157 45.246 45.100 -0.019 0.000 0.980 13 G HN 0.535 nan 8.290 nan 0.000 0.550 14 G N -0.195 108.592 108.800 -0.022 0.000 3.596 14 G HA2 0.604 4.564 3.960 0.000 0.000 0.274 14 G HA3 0.604 4.564 3.960 0.000 0.000 0.274 14 G C 0.278 175.161 174.900 -0.028 0.000 1.007 14 G CA 1.541 46.627 45.100 -0.025 0.000 0.825 14 G HN 1.859 nan 8.290 nan 0.000 0.508 15 T N -3.353 111.184 114.554 -0.029 0.000 3.143 15 T HA 0.533 4.883 4.350 0.000 0.000 0.312 15 T C 0.560 175.240 174.700 -0.033 0.000 0.986 15 T CA 0.100 62.182 62.100 -0.030 0.000 1.024 15 T CB 1.446 70.301 68.868 -0.022 0.000 1.030 15 T HN 1.231 nan 8.240 nan 0.000 0.448 16 G N 2.175 110.949 108.800 -0.042 0.000 2.148 16 G HA2 -0.145 3.815 3.960 0.000 0.000 0.203 16 G HA3 -0.145 3.815 3.960 0.000 0.000 0.203 16 G C -0.476 174.382 174.900 -0.070 0.000 0.993 16 G CA -0.506 44.567 45.100 -0.046 0.000 0.661 16 G HN 0.814 nan 8.290 nan 0.000 0.518 17 D N 0.408 120.761 120.400 -0.078 0.000 2.424 17 D HA 0.414 5.054 4.640 0.000 0.000 0.244 17 D C 0.590 176.795 176.300 -0.158 0.000 1.134 17 D CA 0.109 54.045 54.000 -0.107 0.000 0.881 17 D CB 1.822 42.569 40.800 -0.089 0.000 1.191 17 D HN 0.120 nan 8.370 nan 0.000 0.445 18 V N 3.109 122.879 119.914 -0.241 0.000 2.383 18 V HA 0.228 4.348 4.120 0.000 0.000 0.275 18 V C 0.603 176.488 176.094 -0.348 0.000 1.036 18 V CA -0.227 61.853 62.300 -0.367 0.000 0.889 18 V CB 1.422 32.824 31.823 -0.700 0.000 0.985 18 V HN 0.490 nan 8.190 nan 0.000 0.459 19 T N 4.648 119.031 114.554 -0.285 0.000 2.859 19 T HA 0.568 4.918 4.350 0.000 0.000 0.281 19 T C -0.534 173.982 174.700 -0.307 0.000 1.005 19 T CA -0.309 61.624 62.100 -0.279 0.000 1.025 19 T CB 1.867 70.633 68.868 -0.170 0.000 0.977 19 T HN 0.346 nan 8.240 nan 0.000 0.458 20 V N 2.472 122.127 119.914 -0.432 0.000 2.487 20 V HA 0.769 4.889 4.120 0.000 0.000 0.298 20 V C -0.302 175.703 176.094 -0.148 0.000 1.028 20 V CA -0.604 61.492 62.300 -0.339 0.000 0.860 20 V CB 1.444 32.925 31.823 -0.570 0.000 0.991 20 V HN 1.086 nan 8.190 nan 0.000 0.427 21 A N 7.597 130.430 122.820 0.022 0.000 2.340 21 A HA 0.941 5.261 4.320 0.000 0.000 0.331 21 A C -2.814 174.780 177.584 0.017 0.000 1.140 21 A CA -2.010 50.063 52.037 0.060 0.000 0.801 21 A CB 1.385 20.370 19.000 -0.024 0.000 1.234 21 A HN 0.640 nan 8.150 nan 0.000 0.469 22 P HA 0.024 nan 4.420 nan 0.000 0.265 22 P C 0.659 177.738 177.300 -0.368 0.000 1.187 22 P CA 0.886 63.493 63.100 -0.821 0.000 0.766 22 P CB 0.963 31.800 31.700 -1.438 0.000 0.820 23 S N 1.365 116.950 115.700 -0.192 0.000 2.918 23 S HA 0.131 4.601 4.470 0.000 0.000 0.264 23 S C 0.215 174.864 174.600 0.081 0.000 1.078 23 S CA -0.111 58.075 58.200 -0.022 0.000 0.918 23 S CB 0.064 63.275 63.200 0.018 0.000 0.882 23 S HN 0.550 nan 8.310 nan 0.000 0.466 24 N N -0.606 118.200 118.700 0.177 0.000 2.504 24 N HA 0.335 5.075 4.740 0.000 0.000 0.268 24 N C -2.358 173.277 175.510 0.208 0.000 1.184 24 N CA -0.294 52.863 53.050 0.179 0.000 0.875 24 N CB 1.713 40.264 38.487 0.107 0.000 1.630 24 N HN 0.181 nan 8.380 nan 0.000 0.486 25 F N 2.384 122.301 119.950 -0.054 0.000 2.566 25 F HA 0.523 5.050 4.527 -0.000 0.000 0.352 25 F C -0.947 174.765 175.800 -0.146 0.000 1.534 25 F CA -0.729 57.126 58.000 -0.242 0.000 1.097 25 F CB -0.111 38.602 39.000 -0.479 0.000 1.488 25 F HN 0.517 nan 8.300 nan 0.000 0.562 26 A N 1.423 124.318 122.820 0.125 0.000 2.306 26 A HA 0.533 4.853 4.320 0.000 0.000 0.314 26 A C 0.583 178.174 177.584 0.013 0.000 1.164 26 A CA -0.217 51.828 52.037 0.013 0.000 0.822 26 A CB 0.108 19.120 19.000 0.021 0.000 1.130 26 A HN 0.620 nan 8.150 nan 0.000 0.496 27 N N 0.463 119.131 118.700 -0.054 0.000 2.721 27 N HA -0.196 4.544 4.740 0.000 0.000 0.249 27 N C 0.830 176.335 175.510 -0.008 0.000 1.072 27 N CA 1.827 54.853 53.050 -0.039 0.000 0.710 27 N CB -1.148 37.334 38.487 -0.009 0.000 0.993 27 N HN 2.033 nan 8.380 nan 0.000 0.547 28 G N -2.596 106.190 108.800 -0.023 0.000 2.162 28 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 28 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 28 G C 0.009 175.052 174.900 0.238 0.000 0.976 28 G CA 0.353 45.515 45.100 0.104 0.000 0.655 28 G HN 0.517 nan 8.290 nan 0.000 0.533 29 V N 1.010 121.056 119.914 0.219 0.000 2.334 29 V HA 0.761 4.881 4.120 0.000 0.000 0.281 29 V C 0.650 176.772 176.094 0.047 0.000 1.016 29 V CA -0.410 61.965 62.300 0.125 0.000 0.832 29 V CB 1.280 33.158 31.823 0.092 0.000 0.999 29 V HN 1.006 nan 8.190 nan 0.000 0.439 30 A N 4.335 126.996 122.820 -0.265 0.000 2.331 30 A HA 0.707 5.027 4.320 0.000 0.000 0.283 30 A C -0.088 177.357 177.584 -0.233 0.000 1.142 30 A CA -0.335 51.259 52.037 -0.738 0.000 0.812 30 A CB 0.652 18.847 19.000 -1.342 0.000 1.074 30 A HN 0.856 nan 8.150 nan 0.000 0.497 31 E N 2.138 122.251 120.200 -0.144 0.000 2.248 31 E HA 0.459 4.809 4.350 0.000 0.000 0.267 31 E C -1.660 175.000 176.600 0.099 0.000 0.877 31 E CA -0.540 55.927 56.400 0.111 0.000 0.759 31 E CB 1.241 31.010 29.700 0.114 0.000 1.182 31 E HN 0.742 nan 8.360 nan 0.000 0.418 32 W N 4.941 126.340 121.300 0.166 0.000 2.819 32 W HA 0.520 5.180 4.660 -0.000 0.000 0.337 32 W C -0.670 175.869 176.519 0.033 0.000 1.077 32 W CA -0.732 56.662 57.345 0.082 0.000 1.226 32 W CB 1.799 31.319 29.460 0.099 0.000 1.419 32 W HN 0.377 nan 8.180 nan 0.000 0.502 33 I N 2.061 122.751 120.570 0.200 0.000 2.769 33 I HA 0.146 4.316 4.170 0.000 0.000 0.298 33 I C 0.486 176.638 176.117 0.060 0.000 1.128 33 I CA -0.713 60.658 61.300 0.119 0.000 1.031 33 I CB 1.992 40.042 38.000 0.084 0.000 1.235 33 I HN 0.313 nan 8.210 nan 0.000 0.423 34 S N 3.233 118.967 115.700 0.057 0.000 2.645 34 S HA 0.446 4.916 4.470 0.000 0.000 0.266 34 S C 0.318 174.927 174.600 0.015 0.000 1.258 34 S CA -0.392 57.812 58.200 0.007 0.000 0.990 34 S CB 1.636 64.849 63.200 0.021 0.000 0.967 34 S HN 0.604 nan 8.310 nan 0.000 0.556 35 S N 0.881 116.575 115.700 -0.009 0.000 2.617 35 S HA 0.393 4.863 4.470 0.000 0.000 0.259 35 S C 0.401 175.003 174.600 0.004 0.000 1.301 35 S CA -0.154 58.043 58.200 -0.006 0.000 0.984 35 S CB -0.684 62.504 63.200 -0.020 0.000 0.954 35 S HN 0.870 nan 8.310 nan 0.000 0.572 36 N N -0.516 118.183 118.700 -0.001 0.000 6.681 36 N HA -0.178 4.562 4.740 0.000 0.000 0.407 36 N C -0.823 174.688 175.510 0.002 0.000 0.934 36 N CA 0.808 53.857 53.050 -0.001 0.000 1.206 36 N CB -1.246 37.239 38.487 -0.003 0.000 0.835 36 N HN 0.659 nan 8.380 nan 0.000 0.310 37 S N 0.914 116.612 115.700 -0.003 0.000 2.702 37 S HA -0.113 4.357 4.470 0.000 0.000 0.314 37 S C 1.519 176.118 174.600 -0.001 0.000 1.244 37 S CA 0.468 58.666 58.200 -0.004 0.000 1.058 37 S CB 0.759 63.952 63.200 -0.012 0.000 0.783 37 S HN 0.561 nan 8.310 nan 0.000 0.503 38 R N 3.706 124.208 120.500 0.003 0.000 2.152 38 R HA -0.125 4.215 4.340 0.000 0.000 0.232 38 R C 2.243 178.542 176.300 -0.001 0.000 1.117 38 R CA 2.092 58.197 56.100 0.009 0.000 0.981 38 R CB -0.938 29.371 30.300 0.015 0.000 0.870 38 R HN 0.743 nan 8.270 nan 0.000 0.451 39 S N -0.472 115.222 115.700 -0.010 0.000 2.399 39 S HA -0.156 4.314 4.470 0.000 0.000 0.231 39 S C 1.391 175.961 174.600 -0.051 0.000 1.022 39 S CA 1.087 59.273 58.200 -0.022 0.000 0.983 39 S CB -0.190 62.998 63.200 -0.020 0.000 0.803 39 S HN 0.569 nan 8.310 nan 0.000 0.480 40 Q N 0.806 120.575 119.800 -0.052 0.000 2.188 40 Q HA 0.538 4.878 4.340 0.000 0.000 0.212 40 Q C 0.200 176.154 176.000 -0.077 0.000 0.846 40 Q CA -0.107 55.645 55.803 -0.086 0.000 0.989 40 Q CB 0.764 29.460 28.738 -0.069 0.000 1.114 40 Q HN 0.661 nan 8.270 nan 0.000 0.488 41 A N 0.264 123.060 122.820 -0.040 0.000 2.286 41 A HA 0.466 4.786 4.320 0.000 0.000 0.286 41 A C -0.970 176.603 177.584 -0.018 0.000 1.097 41 A CA -0.344 51.708 52.037 0.026 0.000 0.821 41 A CB 0.335 19.364 19.000 0.048 0.000 1.076 41 A HN 0.180 nan 8.150 nan 0.000 0.490 42 Y N 0.411 120.678 120.300 -0.054 0.000 2.307 42 Y HA 0.503 5.053 4.550 0.000 0.000 0.324 42 Y C 0.665 176.555 175.900 -0.016 0.000 1.238 42 Y CA 0.449 58.517 58.100 -0.054 0.000 1.280 42 Y CB 1.131 39.545 38.460 -0.077 0.000 1.248 42 Y HN 0.686 nan 8.280 nan 0.000 0.508 43 K N 1.182 121.671 120.400 0.149 0.000 2.501 43 K HA 0.752 5.072 4.320 0.000 0.000 0.252 43 K C -2.363 174.345 176.600 0.180 0.000 0.934 43 K CA -0.605 55.774 56.287 0.154 0.000 0.797 43 K CB 1.692 34.262 32.500 0.117 0.000 1.270 43 K HN 0.478 nan 8.250 nan 0.000 0.431 44 V N 2.501 122.570 119.914 0.258 0.000 2.638 44 V HA 0.524 4.644 4.120 0.000 0.000 0.306 44 V C -0.633 175.722 176.094 0.435 0.000 1.052 44 V CA -0.647 61.828 62.300 0.293 0.000 0.885 44 V CB 1.839 33.808 31.823 0.244 0.000 0.999 44 V HN 1.009 nan 8.190 nan 0.000 0.424 45 T N 0.354 115.114 114.554 0.343 0.000 2.906 45 T HA 0.780 5.130 4.350 0.000 0.000 0.295 45 T C -0.884 174.000 174.700 0.307 0.000 1.061 45 T CA -0.762 61.540 62.100 0.337 0.000 1.000 45 T CB 1.825 70.819 68.868 0.211 0.000 1.103 45 T HN 0.949 nan 8.240 nan 0.000 0.486 46 C N 2.230 121.703 119.300 0.289 0.000 3.082 46 C HA 0.921 5.381 4.460 0.000 0.000 0.324 46 C C -1.011 174.064 174.990 0.142 0.000 1.210 46 C CA 0.235 59.396 59.018 0.239 0.000 1.366 46 C CB 0.764 28.701 27.740 0.328 0.000 1.756 46 C HN 1.567 nan 8.230 nan 0.000 0.485 47 S N 3.397 119.173 115.700 0.126 0.000 2.547 47 S HA 0.865 5.335 4.470 0.000 0.000 0.270 47 S C -1.433 173.160 174.600 -0.012 0.000 1.150 47 S CA -0.554 57.684 58.200 0.065 0.000 0.850 47 S CB 1.190 64.427 63.200 0.062 0.000 1.118 47 S HN 1.438 nan 8.310 nan 0.000 0.461 48 V N 1.009 120.859 119.914 -0.107 0.000 2.823 48 V HA 0.928 5.048 4.120 0.000 0.000 0.312 48 V C -0.336 175.650 176.094 -0.180 0.000 1.072 48 V CA -1.015 61.098 62.300 -0.311 0.000 0.937 48 V CB 1.532 33.056 31.823 -0.498 0.000 1.013 48 V HN 1.278 nan 8.190 nan 0.000 0.430 49 R N 1.511 121.900 120.500 -0.184 0.000 2.663 49 R HA 0.621 4.961 4.340 0.000 0.000 0.267 49 R C -1.333 174.902 176.300 -0.107 0.000 1.038 49 R CA -0.952 55.082 56.100 -0.109 0.000 0.886 49 R CB 1.837 32.099 30.300 -0.064 0.000 1.249 49 R HN 0.552 nan 8.270 nan 0.000 0.463 50 Q N 1.514 121.266 119.800 -0.081 0.000 2.369 50 Q HA 0.132 4.472 4.340 0.000 0.000 0.247 50 Q C 0.438 176.409 176.000 -0.049 0.000 1.083 50 Q CA 0.287 56.048 55.803 -0.070 0.000 0.905 50 Q CB 1.166 29.866 28.738 -0.062 0.000 1.305 50 Q HN 0.801 nan 8.270 nan 0.000 0.465 51 S N 1.645 117.320 115.700 -0.041 0.000 2.423 51 S HA -0.038 4.432 4.470 0.000 0.000 0.231 51 S C 0.836 175.425 174.600 -0.017 0.000 1.014 51 S CA 0.689 58.875 58.200 -0.023 0.000 0.965 51 S CB -0.131 63.063 63.200 -0.010 0.000 0.785 51 S HN 0.665 nan 8.310 nan 0.000 0.495 52 S N -0.832 114.855 115.700 -0.022 0.000 2.757 52 S HA 0.772 5.242 4.470 0.000 0.000 0.285 52 S C 0.872 175.456 174.600 -0.026 0.000 1.196 52 S CA -0.277 57.913 58.200 -0.016 0.000 0.856 52 S CB 0.620 63.818 63.200 -0.003 0.000 1.212 52 S HN 0.552 nan 8.310 nan 0.000 0.516 53 A N 0.481 123.290 122.820 -0.018 0.000 1.933 53 A HA 0.014 4.334 4.320 0.000 0.000 0.218 53 A C 1.968 179.519 177.584 -0.055 0.000 1.175 53 A CA 1.556 53.577 52.037 -0.026 0.000 0.628 53 A CB -0.839 18.157 19.000 -0.005 0.000 0.814 53 A HN 0.744 nan 8.150 nan 0.000 0.444 54 Q N -0.731 119.042 119.800 -0.046 0.000 2.319 54 Q HA 0.146 4.486 4.340 0.000 0.000 0.209 54 Q C -0.582 175.348 176.000 -0.117 0.000 0.884 54 Q CA -0.042 55.698 55.803 -0.105 0.000 0.938 54 Q CB 0.277 29.017 28.738 0.004 0.000 1.098 54 Q HN 0.513 nan 8.270 nan 0.000 0.517 55 N N 1.137 119.800 118.700 -0.062 0.000 2.319 55 N HA 0.379 5.119 4.740 0.000 0.000 0.305 55 N C -0.769 174.711 175.510 -0.050 0.000 1.103 55 N CA -0.401 52.623 53.050 -0.043 0.000 0.815 55 N CB 1.871 40.355 38.487 -0.006 0.000 1.288 55 N HN -0.044 nan 8.380 nan 0.000 0.493 56 R N 0.782 121.258 120.500 -0.040 0.000 2.637 56 R HA 0.442 4.782 4.340 0.000 0.000 0.291 56 R C -0.568 175.713 176.300 -0.033 0.000 0.963 56 R CA -0.684 55.376 56.100 -0.067 0.000 0.901 56 R CB 2.200 32.450 30.300 -0.084 0.000 1.160 56 R HN 0.461 nan 8.270 nan 0.000 0.457 57 K N 2.229 122.579 120.400 -0.084 0.000 2.443 57 K HA 0.321 4.641 4.320 0.000 0.000 0.252 57 K C -1.646 174.917 176.600 -0.062 0.000 0.933 57 K CA -0.534 55.751 56.287 -0.005 0.000 0.792 57 K CB 1.142 33.645 32.500 0.005 0.000 1.185 57 K HN 0.374 nan 8.250 nan 0.000 0.425 58 Y N 1.074 121.385 120.300 0.018 0.000 2.361 58 Y HA 0.348 4.898 4.550 0.000 0.000 0.332 58 Y C 0.039 175.958 175.900 0.032 0.000 1.101 58 Y CA -0.380 57.735 58.100 0.026 0.000 1.137 58 Y CB 2.405 40.878 38.460 0.022 0.000 1.207 58 Y HN 0.404 nan 8.280 nan 0.000 0.463 59 T N 5.360 120.021 114.554 0.179 0.000 2.864 59 T HA 0.535 4.885 4.350 0.000 0.000 0.299 59 T C -0.757 174.030 174.700 0.146 0.000 1.011 59 T CA -0.533 61.646 62.100 0.131 0.000 0.975 59 T CB 0.204 69.126 68.868 0.090 0.000 0.962 59 T HN 0.244 nan 8.240 nan 0.000 0.448 60 I N 3.032 123.681 120.570 0.132 0.000 2.530 60 I HA 0.582 4.752 4.170 0.000 0.000 0.297 60 I C 0.030 176.219 176.117 0.120 0.000 1.011 60 I CA -1.013 60.364 61.300 0.129 0.000 1.107 60 I CB 1.936 39.992 38.000 0.093 0.000 1.285 60 I HN 0.468 nan 8.210 nan 0.000 0.436 61 K N 4.054 124.537 120.400 0.139 0.000 2.464 61 K HA 0.803 5.123 4.320 0.000 0.000 0.253 61 K C -1.492 175.195 176.600 0.145 0.000 0.933 61 K CA -0.735 55.637 56.287 0.141 0.000 0.801 61 K CB 3.347 35.939 32.500 0.153 0.000 1.271 61 K HN 0.296 nan 8.250 nan 0.000 0.430 62 V N 1.796 121.787 119.914 0.129 0.000 2.841 62 V HA 0.355 4.475 4.120 0.000 0.000 0.310 62 V C -1.070 175.063 176.094 0.064 0.000 1.090 62 V CA -0.875 61.491 62.300 0.109 0.000 0.930 62 V CB 2.225 34.106 31.823 0.097 0.000 1.014 62 V HN 0.754 nan 8.190 nan 0.000 0.425 63 E N 2.370 122.577 120.200 0.011 0.000 2.224 63 E HA 0.625 4.975 4.350 0.000 0.000 0.265 63 E C -1.613 174.855 176.600 -0.220 0.000 0.878 63 E CA -0.639 55.666 56.400 -0.159 0.000 0.759 63 E CB 2.806 32.401 29.700 -0.174 0.000 1.164 63 E HN 0.402 nan 8.360 nan 0.000 0.414 64 V N 4.924 124.659 119.914 -0.298 0.000 2.378 64 V HA 0.358 4.478 4.120 0.000 0.000 0.288 64 V C -2.092 173.701 176.094 -0.502 0.000 1.016 64 V CA -1.694 60.337 62.300 -0.448 0.000 0.840 64 V CB 1.256 33.001 31.823 -0.131 0.000 0.994 64 V HN 0.566 nan 8.190 nan 0.000 0.431 65 P HA 0.381 nan 4.420 nan 0.000 0.282 65 P C -1.216 175.702 177.300 -0.636 0.000 1.259 65 P CA -0.888 61.869 63.100 -0.571 0.000 0.826 65 P CB 1.748 33.150 31.700 -0.496 0.000 1.064 66 K N 2.073 121.975 120.400 -0.830 0.000 2.354 66 K HA 0.282 4.602 4.320 0.000 0.000 0.257 66 K C -0.954 175.292 176.600 -0.590 0.000 1.062 66 K CA -0.783 54.903 56.287 -1.002 0.000 0.971 66 K CB -0.549 30.682 32.500 -2.114 0.000 1.305 66 K HN 0.114 nan 8.250 nan 0.000 0.449 67 V N 3.685 123.377 119.914 -0.370 0.000 2.540 67 V HA 0.453 4.573 4.120 0.000 0.000 0.297 67 V C 0.270 176.251 176.094 -0.188 0.000 1.024 67 V CA 0.697 62.859 62.300 -0.230 0.000 1.105 67 V CB 0.271 32.008 31.823 -0.144 0.000 0.938 67 V HN 0.908 nan 8.190 nan 0.000 0.482 68 A N 4.416 127.146 122.820 -0.149 0.000 2.599 68 A HA 0.792 5.112 4.320 0.000 0.000 0.290 68 A C -0.484 177.059 177.584 -0.070 0.000 1.101 68 A CA -0.619 51.356 52.037 -0.103 0.000 0.674 68 A CB 1.853 20.786 19.000 -0.111 0.000 1.277 68 A HN 0.566 nan 8.150 nan 0.000 0.419 69 T N 1.417 115.943 114.554 -0.046 0.000 2.794 69 T HA 0.539 4.889 4.350 0.000 0.000 0.280 69 T C -0.326 174.361 174.700 -0.022 0.000 0.987 69 T CA -0.145 61.936 62.100 -0.031 0.000 0.993 69 T CB 1.153 70.007 68.868 -0.023 0.000 0.939 69 T HN 0.642 nan 8.240 nan 0.000 0.449 70 Q N 2.087 121.876 119.800 -0.018 0.000 2.271 70 Q HA 0.498 4.838 4.340 0.000 0.000 0.258 70 Q C -1.197 174.799 176.000 -0.006 0.000 0.936 70 Q CA -0.526 55.271 55.803 -0.009 0.000 0.909 70 Q CB 0.976 29.710 28.738 -0.008 0.000 1.253 70 Q HN 0.539 nan 8.270 nan 0.000 0.440 71 T N 3.278 117.831 114.554 -0.002 0.000 2.815 71 T HA 0.501 4.851 4.350 0.000 0.000 0.289 71 T C -1.185 173.517 174.700 0.002 0.000 1.000 71 T CA -0.448 61.652 62.100 -0.001 0.000 0.958 71 T CB 1.180 70.048 68.868 -0.000 0.000 0.944 71 T HN 0.392 nan 8.240 nan 0.000 0.442 72 V N 2.289 122.204 119.914 0.002 0.000 2.569 72 V HA 0.647 4.767 4.120 0.000 0.000 0.301 72 V C 0.909 177.005 176.094 0.003 0.000 1.044 72 V CA -0.390 61.912 62.300 0.003 0.000 0.874 72 V CB 1.489 33.314 31.823 0.004 0.000 1.002 72 V HN 1.143 nan 8.190 nan 0.000 0.424 73 G N 3.453 112.255 108.800 0.003 0.000 2.225 73 G HA2 0.024 3.984 3.960 0.000 0.000 0.267 73 G HA3 0.024 3.984 3.960 0.000 0.000 0.267 73 G C 1.248 176.149 174.900 0.002 0.000 1.024 73 G CA 1.040 46.142 45.100 0.003 0.000 0.784 73 G HN 2.408 nan 8.290 nan 0.000 0.507 74 G N -3.179 105.622 108.800 0.001 0.000 2.199 74 G HA2 -0.057 3.903 3.960 0.000 0.000 0.254 74 G HA3 -0.057 3.903 3.960 0.000 0.000 0.254 74 G C 0.391 175.291 174.900 -0.000 0.000 0.982 74 G CA 0.505 45.606 45.100 0.001 0.000 0.632 74 G HN 1.683 nan 8.290 nan 0.000 0.529 75 V N 2.627 122.541 119.914 -0.000 0.000 2.364 75 V HA 0.507 4.627 4.120 0.000 0.000 0.272 75 V C 0.406 176.498 176.094 -0.002 0.000 1.036 75 V CA -0.231 62.068 62.300 -0.001 0.000 0.880 75 V CB 1.280 33.103 31.823 -0.000 0.000 0.991 75 V HN 0.532 nan 8.190 nan 0.000 0.460 76 E N 6.421 126.619 120.200 -0.003 0.000 2.175 76 E HA 0.732 5.082 4.350 0.000 0.000 0.278 76 E C -1.362 175.234 176.600 -0.007 0.000 0.969 76 E CA -0.769 55.628 56.400 -0.005 0.000 0.796 76 E CB 2.079 31.775 29.700 -0.006 0.000 1.104 76 E HN 0.508 nan 8.360 nan 0.000 0.395 77 L N 2.872 124.089 121.223 -0.009 0.000 2.341 77 L HA 0.495 4.835 4.340 0.000 0.000 0.267 77 L C -2.445 174.415 176.870 -0.017 0.000 1.009 77 L CA -2.780 52.054 54.840 -0.011 0.000 0.819 77 L CB 2.277 44.331 42.059 -0.008 0.000 1.323 77 L HN 0.425 nan 8.230 nan 0.000 0.425 78 P HA 0.208 nan 4.420 nan 0.000 0.282 78 P C -0.962 176.317 177.300 -0.035 0.000 1.274 78 P CA -0.217 62.866 63.100 -0.029 0.000 0.770 78 P CB 1.161 32.846 31.700 -0.025 0.000 0.867 79 V N 0.410 120.294 119.914 -0.050 0.000 3.156 79 V HA 0.961 5.081 4.120 0.000 0.000 0.310 79 V C -1.022 175.013 176.094 -0.099 0.000 1.234 79 V CA -1.714 60.551 62.300 -0.058 0.000 1.065 79 V CB 1.715 33.514 31.823 -0.041 0.000 1.088 79 V HN 0.410 nan 8.190 nan 0.000 0.451 80 A N -0.042 122.710 122.820 -0.113 0.000 2.273 80 A HA 0.860 5.180 4.320 0.000 0.000 0.315 80 A C 1.042 178.517 177.584 -0.183 0.000 1.256 80 A CA -0.070 51.849 52.037 -0.197 0.000 0.851 80 A CB 1.070 19.953 19.000 -0.196 0.000 1.172 80 A HN 2.080 nan 8.150 nan 0.000 0.508 81 A N 3.263 125.918 122.820 -0.275 0.000 1.940 81 A HA 0.164 4.484 4.320 0.000 0.000 0.219 81 A C 0.879 178.433 177.584 -0.051 0.000 1.176 81 A CA 1.745 53.672 52.037 -0.185 0.000 0.631 81 A CB -0.403 18.447 19.000 -0.251 0.000 0.814 81 A HN 1.449 nan 8.150 nan 0.000 0.446 82 W N -3.982 117.299 121.300 -0.032 0.000 2.881 82 W HA 0.717 5.377 4.660 -0.000 0.000 0.380 82 W C -1.162 175.306 176.519 -0.086 0.000 1.170 82 W CA -1.118 56.213 57.345 -0.023 0.000 1.171 82 W CB 0.445 29.902 29.460 -0.004 0.000 1.464 82 W HN -0.092 nan 8.180 nan 0.000 0.574 83 R N 0.775 121.477 120.500 0.337 0.000 2.626 83 R HA 0.501 4.841 4.340 0.000 0.000 0.274 83 R C -0.832 175.435 176.300 -0.055 0.000 1.031 83 R CA -0.749 55.329 56.100 -0.038 0.000 0.898 83 R CB 2.711 32.748 30.300 -0.439 0.000 1.222 83 R HN 0.386 nan 8.270 nan 0.000 0.455 84 S N 1.514 117.150 115.700 -0.106 0.000 2.585 84 S HA 0.456 4.926 4.470 0.000 0.000 0.277 84 S C -1.188 173.226 174.600 -0.310 0.000 1.241 84 S CA -0.367 57.804 58.200 -0.047 0.000 1.041 84 S CB 0.580 63.812 63.200 0.053 0.000 0.987 84 S HN 0.335 nan 8.310 nan 0.000 0.512 85 Y N 1.594 121.936 120.300 0.070 0.000 2.326 85 Y HA 0.515 5.065 4.550 0.000 0.000 0.331 85 Y C -0.366 175.566 175.900 0.054 0.000 0.962 85 Y CA -0.885 57.250 58.100 0.059 0.000 1.167 85 Y CB 1.055 39.546 38.460 0.052 0.000 1.148 85 Y HN 0.470 nan 8.280 nan 0.000 0.463 86 L N 4.919 126.238 121.223 0.161 0.000 2.295 86 L HA 0.592 4.932 4.340 0.000 0.000 0.285 86 L C -1.080 175.865 176.870 0.125 0.000 1.035 86 L CA -0.261 54.652 54.840 0.121 0.000 0.806 86 L CB 0.787 42.898 42.059 0.087 0.000 1.214 86 L HN 0.579 nan 8.230 nan 0.000 0.426 87 N N 6.706 125.468 118.700 0.103 0.000 2.410 87 N HA 0.591 5.331 4.740 0.000 0.000 0.287 87 N C -1.405 174.149 175.510 0.072 0.000 1.044 87 N CA -0.366 52.739 53.050 0.092 0.000 0.881 87 N CB 2.021 40.560 38.487 0.087 0.000 1.405 87 N HN 0.695 nan 8.380 nan 0.000 0.490 88 M N -0.284 119.360 119.600 0.073 0.000 2.457 88 M HA 0.592 5.072 4.480 0.000 0.000 0.300 88 M C -1.008 175.335 176.300 0.071 0.000 1.141 88 M CA -0.767 54.570 55.300 0.061 0.000 0.901 88 M CB 2.969 35.597 32.600 0.046 0.000 1.687 88 M HN 0.028 nan 8.290 nan 0.000 0.449 89 E N 2.430 122.669 120.200 0.065 0.000 2.199 89 E HA 0.612 4.962 4.350 0.000 0.000 0.265 89 E C -1.909 174.738 176.600 0.078 0.000 0.882 89 E CA -0.927 55.521 56.400 0.080 0.000 0.759 89 E CB 3.371 33.110 29.700 0.065 0.000 1.148 89 E HN 0.608 nan 8.360 nan 0.000 0.412 90 L N 2.291 123.585 121.223 0.117 0.000 2.349 90 L HA 0.375 4.715 4.340 0.000 0.000 0.278 90 L C -0.859 176.103 176.870 0.153 0.000 0.996 90 L CA -0.128 54.774 54.840 0.103 0.000 0.825 90 L CB 1.886 43.973 42.059 0.047 0.000 1.243 90 L HN 0.339 nan 8.230 nan 0.000 0.412 91 T N 6.695 121.309 114.554 0.100 0.000 2.767 91 T HA 0.645 4.995 4.350 0.000 0.000 0.284 91 T C -0.197 174.557 174.700 0.089 0.000 0.973 91 T CA -0.004 62.151 62.100 0.092 0.000 0.996 91 T CB 0.506 69.409 68.868 0.060 0.000 0.927 91 T HN 0.423 nan 8.240 nan 0.000 0.456 92 I N 5.251 125.881 120.570 0.099 0.000 2.468 92 I HA 0.312 4.482 4.170 0.000 0.000 0.285 92 I C -2.502 173.641 176.117 0.043 0.000 1.039 92 I CA -2.651 58.700 61.300 0.084 0.000 1.074 92 I CB 2.344 40.416 38.000 0.121 0.000 1.228 92 I HN 0.307 nan 8.210 nan 0.000 0.436 93 P HA 0.063 nan 4.420 nan 0.000 0.267 93 P C 1.153 178.379 177.300 -0.124 0.000 1.200 93 P CA -0.121 62.974 63.100 -0.009 0.000 0.772 93 P CB 0.570 32.357 31.700 0.145 0.000 0.855 94 I N -2.306 118.048 120.570 -0.360 0.000 3.241 94 I HA -0.108 4.062 4.170 0.000 0.000 0.280 94 I C 0.534 176.390 176.117 -0.435 0.000 1.320 94 I CA 1.279 62.340 61.300 -0.399 0.000 1.413 94 I CB -0.744 36.990 38.000 -0.444 0.000 1.060 94 I HN 0.096 nan 8.210 nan 0.000 0.500 95 F N 2.306 122.267 119.950 0.019 0.000 2.789 95 F HA 0.400 4.927 4.527 -0.000 0.000 0.300 95 F C 1.830 177.640 175.800 0.017 0.000 1.132 95 F CA -0.317 57.693 58.000 0.016 0.000 1.404 95 F CB -0.595 38.413 39.000 0.013 0.000 1.114 95 F HN 0.032 nan 8.300 nan 0.000 0.584 96 A N 1.146 124.039 122.820 0.122 0.000 2.451 96 A HA 0.407 4.727 4.320 0.000 0.000 0.266 96 A C 0.831 178.453 177.584 0.064 0.000 1.119 96 A CA -0.030 52.061 52.037 0.091 0.000 0.786 96 A CB -0.444 18.597 19.000 0.068 0.000 1.061 96 A HN 0.305 nan 8.150 nan 0.000 0.503 97 T N 0.819 115.411 114.554 0.062 0.000 2.771 97 T HA 0.177 4.527 4.350 0.000 0.000 0.290 97 T C 0.993 175.713 174.700 0.034 0.000 1.005 97 T CA -0.115 62.013 62.100 0.046 0.000 0.944 97 T CB 0.270 69.164 68.868 0.043 0.000 1.147 97 T HN 0.467 nan 8.240 nan 0.000 0.534 98 N N 0.143 118.859 118.700 0.027 0.000 2.244 98 N HA -0.021 4.719 4.740 0.000 0.000 0.183 98 N C 2.151 177.669 175.510 0.015 0.000 1.016 98 N CA 1.072 54.135 53.050 0.021 0.000 0.866 98 N CB -0.664 37.833 38.487 0.018 0.000 0.980 98 N HN 0.579 nan 8.380 nan 0.000 0.430 99 S N 0.635 116.344 115.700 0.016 0.000 2.368 99 S HA -0.082 4.388 4.470 0.000 0.000 0.224 99 S C 1.147 175.754 174.600 0.011 0.000 1.029 99 S CA 0.947 59.153 58.200 0.011 0.000 0.988 99 S CB -0.190 63.018 63.200 0.013 0.000 0.838 99 S HN 0.351 nan 8.310 nan 0.000 0.462 100 D N 1.050 121.462 120.400 0.020 0.000 2.117 100 D HA -0.057 4.583 4.640 0.000 0.000 0.197 100 D C 2.011 178.318 176.300 0.012 0.000 0.987 100 D CA 0.832 54.845 54.000 0.022 0.000 0.829 100 D CB -0.516 40.307 40.800 0.038 0.000 0.961 100 D HN 0.362 nan 8.370 nan 0.000 0.460 101 C N 0.982 120.289 119.300 0.011 0.000 2.435 101 C HA -0.057 4.403 4.460 0.000 0.000 0.279 101 C C 2.534 177.511 174.990 -0.023 0.000 1.321 101 C CA 0.309 59.325 59.018 -0.004 0.000 1.752 101 C CB -0.750 26.992 27.740 0.003 0.000 1.959 101 C HN 0.401 nan 8.230 nan 0.000 0.500 102 E N 0.333 120.524 120.200 -0.015 0.000 2.150 102 E HA -0.177 4.173 4.350 0.000 0.000 0.193 102 E C 1.954 178.540 176.600 -0.023 0.000 0.985 102 E CA 0.734 57.120 56.400 -0.022 0.000 0.814 102 E CB -0.175 29.516 29.700 -0.014 0.000 0.752 102 E HN 0.498 nan 8.360 nan 0.000 0.466 103 L N 0.821 122.035 121.223 -0.014 0.000 2.072 103 L HA -0.102 4.238 4.340 0.000 0.000 0.205 103 L C 2.016 178.875 176.870 -0.019 0.000 1.079 103 L CA 1.278 56.110 54.840 -0.013 0.000 0.752 103 L CB -0.060 41.997 42.059 -0.004 0.000 0.906 103 L HN 0.084 nan 8.230 nan 0.000 0.436 104 I N -1.737 118.820 120.570 -0.021 0.000 2.226 104 I HA -0.279 3.891 4.170 0.000 0.000 0.245 104 I C 2.248 178.336 176.117 -0.047 0.000 1.100 104 I CA 1.012 62.295 61.300 -0.030 0.000 1.374 104 I CB -0.313 37.668 38.000 -0.031 0.000 1.057 104 I HN 0.040 nan 8.210 nan 0.000 0.413 105 V N 0.725 120.605 119.914 -0.057 0.000 2.427 105 V HA -0.255 3.865 4.120 0.000 0.000 0.248 105 V C 2.330 178.394 176.094 -0.051 0.000 1.051 105 V CA 1.739 63.998 62.300 -0.069 0.000 1.048 105 V CB -0.654 31.121 31.823 -0.080 0.000 0.666 105 V HN 0.392 nan 8.190 nan 0.000 0.456 106 K N 0.379 120.756 120.400 -0.038 0.000 2.148 106 K HA -0.029 4.291 4.320 0.000 0.000 0.204 106 K C 2.259 178.843 176.600 -0.027 0.000 1.050 106 K CA 1.259 57.527 56.287 -0.030 0.000 0.942 106 K CB -0.334 32.152 32.500 -0.023 0.000 0.724 106 K HN 0.468 nan 8.250 nan 0.000 0.446 107 A N 1.162 123.967 122.820 -0.026 0.000 1.969 107 A HA -0.118 4.202 4.320 0.000 0.000 0.218 107 A C 2.059 179.629 177.584 -0.023 0.000 1.169 107 A CA 1.291 53.316 52.037 -0.021 0.000 0.635 107 A CB -0.368 18.622 19.000 -0.017 0.000 0.810 107 A HN 0.171 nan 8.150 nan 0.000 0.445 108 M N -1.185 118.396 119.600 -0.032 0.000 2.236 108 M HA -0.134 4.346 4.480 0.000 0.000 0.266 108 M C 2.316 178.598 176.300 -0.030 0.000 1.070 108 M CA 1.234 56.515 55.300 -0.033 0.000 1.137 108 M CB -0.337 32.235 32.600 -0.048 0.000 1.378 108 M HN 0.467 nan 8.290 nan 0.000 0.426 109 Q N 0.048 119.828 119.800 -0.033 0.000 2.123 109 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 109 Q C 2.259 178.246 176.000 -0.021 0.000 0.966 109 Q CA 1.359 57.145 55.803 -0.029 0.000 0.845 109 Q CB -0.315 28.403 28.738 -0.033 0.000 0.907 109 Q HN 0.654 nan 8.270 nan 0.000 0.439 110 G N 1.116 109.905 108.800 -0.020 0.000 2.408 110 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 110 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 110 G C 1.408 176.300 174.900 -0.014 0.000 1.150 110 G CA 0.445 45.536 45.100 -0.016 0.000 0.776 110 G HN 0.246 nan 8.290 nan 0.000 0.542 111 L N 0.110 121.325 121.223 -0.014 0.000 2.042 111 L HA 0.080 4.420 4.340 0.000 0.000 0.210 111 L C 2.181 179.046 176.870 -0.009 0.000 1.076 111 L CA 1.563 56.396 54.840 -0.011 0.000 0.749 111 L CB -0.124 41.928 42.059 -0.010 0.000 0.893 111 L HN 0.189 nan 8.230 nan 0.000 0.432 112 L N -0.804 120.414 121.223 -0.009 0.000 2.628 112 L HA 0.130 4.470 4.340 0.000 0.000 0.229 112 L C 0.895 177.763 176.870 -0.005 0.000 1.137 112 L CA -0.216 54.621 54.840 -0.004 0.000 0.909 112 L CB -0.380 41.677 42.059 -0.003 0.000 1.137 112 L HN 0.089 nan 8.230 nan 0.000 0.470 113 K N 1.290 121.685 120.400 -0.008 0.000 2.436 113 K HA -0.019 4.301 4.320 0.000 0.000 0.275 113 K C -0.315 176.282 176.600 -0.004 0.000 0.999 113 K CA -0.375 55.908 56.287 -0.007 0.000 0.980 113 K CB 0.557 33.051 32.500 -0.009 0.000 0.919 113 K HN -0.093 nan 8.250 nan 0.000 0.484 114 D N 1.972 122.371 120.400 -0.002 0.000 2.533 114 D HA 0.037 4.677 4.640 0.000 0.000 0.236 114 D C 1.077 177.377 176.300 -0.000 0.000 1.137 114 D CA 1.802 55.803 54.000 0.001 0.000 0.867 114 D CB 0.686 41.487 40.800 0.002 0.000 1.170 114 D HN 0.808 nan 8.370 nan 0.000 0.474 115 G N 2.707 111.508 108.800 0.002 0.000 2.234 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 115 G C 0.579 175.475 174.900 -0.007 0.000 0.997 115 G CA -0.263 44.837 45.100 -0.000 0.000 0.623 115 G HN 0.528 nan 8.290 nan 0.000 0.514 116 N N 1.623 120.317 118.700 -0.009 0.000 2.503 116 N HA 0.432 5.172 4.740 0.000 0.000 0.267 116 N C -1.006 174.492 175.510 -0.020 0.000 1.214 116 N CA -1.353 51.687 53.050 -0.016 0.000 0.959 116 N CB 0.902 39.381 38.487 -0.014 0.000 1.142 116 N HN 0.009 nan 8.380 nan 0.000 0.455 117 P HA -0.178 nan 4.420 nan 0.000 0.217 117 P C 1.246 178.528 177.300 -0.031 0.000 1.162 117 P CA 1.417 64.488 63.100 -0.050 0.000 0.901 117 P CB 0.240 31.902 31.700 -0.064 0.000 0.793 118 I N -0.425 120.134 120.570 -0.019 0.000 2.163 118 I HA -0.117 4.053 4.170 0.000 0.000 0.240 118 I C -0.456 175.665 176.117 0.006 0.000 1.081 118 I CA 1.605 62.902 61.300 -0.005 0.000 1.353 118 I CB -1.950 36.047 38.000 -0.004 0.000 1.054 118 I HN 0.067 nan 8.210 nan 0.000 0.407 119 P HA -0.069 nan 4.420 nan 0.000 0.222 119 P C 1.529 178.840 177.300 0.019 0.000 1.147 119 P CA 1.344 64.452 63.100 0.013 0.000 0.790 119 P CB 0.057 31.763 31.700 0.009 0.000 0.780 120 S N 0.254 115.964 115.700 0.017 0.000 2.387 120 S HA 0.005 4.475 4.470 0.000 0.000 0.226 120 S C 2.220 176.848 174.600 0.047 0.000 1.026 120 S CA 1.115 59.333 58.200 0.029 0.000 0.972 120 S CB -0.780 62.433 63.200 0.022 0.000 0.814 120 S HN 0.183 nan 8.310 nan 0.000 0.477 121 A N 1.737 124.583 122.820 0.044 0.000 1.873 121 A HA -0.017 4.303 4.320 0.000 0.000 0.215 121 A C 2.049 179.665 177.584 0.054 0.000 1.186 121 A CA 1.140 53.218 52.037 0.068 0.000 0.616 121 A CB -0.738 18.294 19.000 0.052 0.000 0.823 121 A HN 0.463 nan 8.150 nan 0.000 0.442 122 I N -0.023 120.570 120.570 0.038 0.000 2.179 122 I HA -0.278 3.892 4.170 0.000 0.000 0.242 122 I C 2.816 178.953 176.117 0.034 0.000 1.088 122 I CA 1.211 62.531 61.300 0.033 0.000 1.357 122 I CB -0.382 37.636 38.000 0.030 0.000 1.051 122 I HN 0.326 nan 8.210 nan 0.000 0.409 123 A N 0.393 123.235 122.820 0.036 0.000 2.225 123 A HA 0.111 4.431 4.320 0.000 0.000 0.215 123 A C 1.944 179.549 177.584 0.035 0.000 1.164 123 A CA 1.552 53.611 52.037 0.036 0.000 0.710 123 A CB -0.514 18.507 19.000 0.034 0.000 0.780 123 A HN 0.471 nan 8.150 nan 0.000 0.473 124 A N -1.234 121.609 122.820 0.038 0.000 2.589 124 A HA 0.398 4.718 4.320 0.000 0.000 0.283 124 A C 0.558 178.156 177.584 0.023 0.000 1.187 124 A CA -0.001 52.056 52.037 0.034 0.000 0.957 124 A CB -0.170 18.858 19.000 0.047 0.000 1.175 124 A HN 0.318 nan 8.150 nan 0.000 0.532 125 N N 0.155 118.866 118.700 0.018 0.000 2.735 125 N HA -0.134 4.606 4.740 0.000 0.000 0.248 125 N C -0.242 175.275 175.510 0.012 0.000 1.083 125 N CA 1.323 54.375 53.050 0.004 0.000 0.703 125 N CB -1.137 37.343 38.487 -0.011 0.000 1.005 125 N HN 0.496 nan 8.380 nan 0.000 0.550 126 S N -1.730 113.993 115.700 0.038 0.000 2.715 126 S HA 0.888 5.358 4.470 0.000 0.000 0.307 126 S C 0.842 175.492 174.600 0.084 0.000 1.119 126 S CA -0.131 58.108 58.200 0.066 0.000 0.937 126 S CB 2.417 65.690 63.200 0.122 0.000 1.150 126 S HN 0.401 nan 8.310 nan 0.000 0.521 127 G N -0.057 108.817 108.800 0.124 0.000 3.107 127 G HA2 0.636 4.596 3.960 0.000 0.000 0.232 127 G HA3 0.636 4.596 3.960 0.000 0.000 0.232 127 G C -1.057 173.935 174.900 0.154 0.000 1.339 127 G CA -0.591 44.572 45.100 0.106 0.000 1.033 127 G HN 0.503 nan 8.290 nan 0.000 0.567 128 I N 0.819 121.442 120.570 0.088 0.000 2.440 128 I HA 0.456 4.626 4.170 0.000 0.000 0.294 128 I C -0.292 175.875 176.117 0.083 0.000 0.995 128 I CA -0.602 60.701 61.300 0.004 0.000 1.306 128 I CB 0.447 38.426 38.000 -0.034 0.000 1.407 128 I HN 0.651 nan 8.210 nan 0.000 0.501 129 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