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 2zcy_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 T N 3.653 118.206 114.554 -0.002 0.000 2.881 2 T HA 0.750 5.100 4.350 -0.000 0.000 0.291 2 T C -0.406 174.306 174.700 0.019 0.000 0.990 2 T CA -0.670 61.432 62.100 0.005 0.000 0.976 2 T CB 0.379 69.242 68.868 -0.008 0.000 0.970 2 T HN 0.676 nan 8.240 nan 0.000 0.438 3 I N 1.018 121.607 120.570 0.033 0.000 2.686 3 I HA 0.941 5.111 4.170 -0.000 0.000 0.295 3 I C -0.584 175.566 176.117 0.055 0.000 1.114 3 I CA -1.405 59.923 61.300 0.047 0.000 1.038 3 I CB 2.047 40.082 38.000 0.059 0.000 1.238 3 I HN 0.453 nan 8.210 nan 0.000 0.420 4 V N 1.249 121.202 119.914 0.065 0.000 3.160 4 V HA 1.066 5.186 4.120 -0.000 0.000 0.310 4 V C -0.266 175.880 176.094 0.086 0.000 1.181 4 V CA -0.437 61.910 62.300 0.079 0.000 1.047 4 V CB 1.531 33.410 31.823 0.095 0.000 1.068 4 V HN 1.159 nan 8.190 nan 0.000 0.441 5 G N 0.013 108.872 108.800 0.098 0.000 2.719 5 G HA2 0.669 4.629 3.960 -0.000 0.000 0.298 5 G HA3 0.669 4.629 3.960 -0.000 0.000 0.298 5 G C -1.679 173.308 174.900 0.145 0.000 1.433 5 G CA -0.599 44.561 45.100 0.100 0.000 1.034 5 G HN 1.187 nan 8.290 nan 0.000 0.517 6 V N 2.522 122.543 119.914 0.180 0.000 2.686 6 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 6 V C -0.433 175.841 176.094 0.301 0.000 1.065 6 V CA -1.211 61.257 62.300 0.280 0.000 0.894 6 V CB 2.037 34.043 31.823 0.305 0.000 1.004 6 V HN 0.659 nan 8.190 nan 0.000 0.424 7 K N 3.888 124.503 120.400 0.357 0.000 2.118 7 K HA 0.671 4.991 4.320 -0.000 0.000 0.267 7 K C -0.795 176.030 176.600 0.374 0.000 0.991 7 K CA -0.151 56.301 56.287 0.276 0.000 0.916 7 K CB 1.892 34.575 32.500 0.305 0.000 1.041 7 K HN 0.651 nan 8.250 nan 0.000 0.455 8 F N -1.042 118.992 119.950 0.140 0.000 2.620 8 F HA 0.282 4.809 4.527 -0.000 0.000 0.320 8 F C 0.206 176.036 175.800 0.049 0.000 1.069 8 F CA -1.649 56.396 58.000 0.074 0.000 0.953 8 F CB 0.145 39.162 39.000 0.028 0.000 1.322 8 F HN 0.461 nan 8.300 nan 0.000 0.479 9 N N 0.041 118.856 118.700 0.192 0.000 2.607 9 N HA -0.045 4.695 4.740 -0.000 0.000 0.306 9 N C -2.478 172.999 175.510 -0.054 0.000 1.163 9 N CA -0.701 52.386 53.050 0.063 0.000 1.161 9 N CB -1.344 37.203 38.487 0.101 0.000 1.399 9 N HN 0.443 nan 8.380 nan 0.000 0.525 10 P HA 0.029 nan 4.420 nan 0.000 0.218 10 P C 0.572 177.926 177.300 0.091 0.000 1.473 10 P CA 0.392 63.539 63.100 0.079 0.000 0.957 10 P CB -0.282 31.458 31.700 0.066 0.000 1.772 11 G N -1.043 107.026 108.800 -1.219 0.000 3.212 11 G HA2 0.643 4.603 3.960 -0.000 0.000 0.188 11 G HA3 0.643 4.603 3.960 -0.000 0.000 0.188 11 G C -1.246 173.105 174.900 -0.915 0.000 1.254 11 G CA -0.444 44.046 45.100 -1.017 0.000 0.957 11 G HN 0.190 nan 8.290 nan 0.000 0.596 12 V N -1.350 118.358 119.914 -0.343 0.000 3.077 12 V HA 0.685 4.805 4.120 -0.000 0.000 0.299 12 V C -1.515 174.705 176.094 0.210 0.000 1.276 12 V CA -0.601 61.695 62.300 -0.007 0.000 0.993 12 V CB 1.871 33.668 31.823 -0.044 0.000 1.076 12 V HN 1.173 nan 8.190 nan 0.000 0.434 13 V N 7.351 127.401 119.914 0.227 0.000 2.789 13 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 13 V C -0.909 175.239 176.094 0.091 0.000 1.073 13 V CA -0.355 62.028 62.300 0.139 0.000 0.921 13 V CB 1.875 33.763 31.823 0.107 0.000 1.009 13 V HN 1.046 nan 8.190 nan 0.000 0.426 14 I N 4.034 124.634 120.570 0.049 0.000 2.689 14 I HA 1.038 5.208 4.170 -0.000 0.000 0.299 14 I C -0.424 175.714 176.117 0.035 0.000 1.059 14 I CA -0.702 60.635 61.300 0.062 0.000 1.055 14 I CB 1.974 40.029 38.000 0.091 0.000 1.243 14 I HN 0.873 nan 8.210 nan 0.000 0.425 15 A N 3.707 126.554 122.820 0.045 0.000 2.527 15 A HA 1.046 5.366 4.320 -0.000 0.000 0.293 15 A C -0.973 176.638 177.584 0.045 0.000 1.117 15 A CA -0.270 51.786 52.037 0.032 0.000 0.723 15 A CB 1.832 20.842 19.000 0.017 0.000 1.313 15 A HN 1.588 nan 8.150 nan 0.000 0.411 16 A N 0.307 123.149 122.820 0.037 0.000 2.601 16 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 16 A C -1.205 176.384 177.584 0.009 0.000 1.075 16 A CA -0.086 51.968 52.037 0.029 0.000 0.671 16 A CB 0.794 19.817 19.000 0.038 0.000 1.277 16 A HN 1.122 nan 8.150 nan 0.000 0.417 17 D N -0.775 119.619 120.400 -0.009 0.000 2.506 17 D HA 0.432 5.072 4.640 -0.000 0.000 0.272 17 D C 0.622 176.911 176.300 -0.019 0.000 1.214 17 D CA 0.540 54.517 54.000 -0.038 0.000 1.067 17 D CB 0.983 41.742 40.800 -0.069 0.000 1.117 17 D HN 0.769 nan 8.370 nan 0.000 0.578 18 T N -3.891 110.646 114.554 -0.030 0.000 3.231 18 T HA 0.176 4.526 4.350 -0.000 0.000 0.292 18 T C 0.565 175.260 174.700 -0.008 0.000 1.001 18 T CA -0.694 61.400 62.100 -0.009 0.000 0.920 18 T CB 0.013 68.877 68.868 -0.006 0.000 1.140 18 T HN 0.432 nan 8.240 nan 0.000 0.525 19 R N 1.370 121.860 120.500 -0.017 0.000 2.297 19 R HA 0.589 4.929 4.340 -0.000 0.000 0.308 19 R C -0.736 175.567 176.300 0.005 0.000 1.029 19 R CA -0.237 55.856 56.100 -0.011 0.000 0.929 19 R CB 0.927 31.213 30.300 -0.023 0.000 1.046 19 R HN 0.228 nan 8.270 nan 0.000 0.461 20 S N 2.417 118.124 115.700 0.011 0.000 2.482 20 S HA 0.546 5.016 4.470 -0.000 0.000 0.303 20 S C -0.934 173.676 174.600 0.016 0.000 1.091 20 S CA -0.462 57.750 58.200 0.020 0.000 1.057 20 S CB 1.469 64.684 63.200 0.025 0.000 1.031 20 S HN 0.733 nan 8.310 nan 0.000 0.485 21 T N 1.628 116.193 114.554 0.018 0.000 2.896 21 T HA 0.638 4.988 4.350 -0.000 0.000 0.297 21 T C -1.056 173.655 174.700 0.017 0.000 1.108 21 T CA -0.803 61.306 62.100 0.016 0.000 1.004 21 T CB 1.751 70.627 68.868 0.013 0.000 1.159 21 T HN 0.542 nan 8.240 nan 0.000 0.499 22 Q N 0.618 120.427 119.800 0.015 0.000 2.533 22 Q HA 0.532 4.872 4.340 -0.000 0.000 0.251 22 Q C 0.582 176.590 176.000 0.014 0.000 0.966 22 Q CA 0.714 56.526 55.803 0.015 0.000 0.714 22 Q CB 0.343 29.090 28.738 0.014 0.000 1.284 22 Q HN 1.499 nan 8.270 nan 0.000 0.478 23 G N 3.814 112.623 108.800 0.014 0.000 2.531 23 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.274 23 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.274 23 G C -1.770 173.137 174.900 0.013 0.000 1.159 23 G CA 0.027 45.135 45.100 0.013 0.000 0.969 23 G HN 0.594 nan 8.290 nan 0.000 0.554 24 P HA 0.413 nan 4.420 nan 0.000 0.268 24 P C 0.009 177.316 177.300 0.012 0.000 1.329 24 P CA 0.104 63.211 63.100 0.012 0.000 0.899 24 P CB 0.270 31.977 31.700 0.012 0.000 1.378 25 I N 0.491 121.068 120.570 0.011 0.000 2.359 25 I HA 0.088 4.258 4.170 -0.000 0.000 0.294 25 I C 0.339 176.463 176.117 0.011 0.000 0.987 25 I CA -0.963 60.344 61.300 0.011 0.000 1.225 25 I CB 1.824 39.830 38.000 0.010 0.000 1.366 25 I HN -0.316 nan 8.210 nan 0.000 0.466 26 V N 7.075 126.996 119.914 0.011 0.000 2.439 26 V HA 0.204 4.324 4.120 -0.000 0.000 0.271 26 V C 1.162 177.263 176.094 0.012 0.000 1.040 26 V CA 0.324 62.630 62.300 0.011 0.000 1.002 26 V CB 0.478 32.307 31.823 0.010 0.000 1.000 26 V HN 1.001 nan 8.190 nan 0.000 0.477 27 A N 4.079 126.907 122.820 0.013 0.000 1.855 27 A HA 0.038 4.358 4.320 -0.000 0.000 0.213 27 A C 0.965 178.559 177.584 0.016 0.000 1.195 27 A CA 0.956 53.002 52.037 0.015 0.000 0.610 27 A CB 0.008 19.018 19.000 0.017 0.000 0.837 27 A HN 0.719 nan 8.150 nan 0.000 0.444 28 D N -1.520 118.890 120.400 0.017 0.000 2.757 28 D HA 0.388 5.028 4.640 -0.000 0.000 0.249 28 D C 0.068 176.376 176.300 0.013 0.000 1.168 28 D CA -0.411 53.600 54.000 0.018 0.000 0.870 28 D CB 1.413 42.227 40.800 0.023 0.000 1.411 28 D HN 0.086 nan 8.370 nan 0.000 0.525 29 K N 1.826 122.233 120.400 0.011 0.000 2.459 29 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 29 K C 0.499 177.101 176.600 0.003 0.000 1.030 29 K CA 0.197 56.487 56.287 0.006 0.000 1.026 29 K CB 0.276 32.780 32.500 0.007 0.000 0.809 29 K HN 0.310 nan 8.250 nan 0.000 0.504 30 N N 0.995 119.701 118.700 0.010 0.000 2.666 30 N HA 0.054 4.793 4.740 -0.000 0.000 0.253 30 N C -0.806 174.718 175.510 0.024 0.000 1.621 30 N CA -0.446 52.611 53.050 0.012 0.000 0.785 30 N CB 0.412 38.906 38.487 0.012 0.000 1.332 30 N HN 0.133 nan 8.380 nan 0.000 0.514 31 C N -0.107 119.209 119.300 0.026 0.000 2.403 31 C HA 0.908 5.368 4.460 -0.000 0.000 0.361 31 C C 0.932 175.948 174.990 0.042 0.000 1.274 31 C CA -0.587 58.455 59.018 0.039 0.000 2.433 31 C CB 0.425 28.189 27.740 0.041 0.000 2.323 31 C HN 0.465 nan 8.230 nan 0.000 0.614 32 A N 1.117 123.967 122.820 0.050 0.000 2.258 32 A HA 0.559 4.879 4.320 -0.000 0.000 0.316 32 A C 0.560 178.112 177.584 -0.054 0.000 1.279 32 A CA -0.620 51.444 52.037 0.044 0.000 0.876 32 A CB 0.265 19.326 19.000 0.102 0.000 1.170 32 A HN 0.951 nan 8.150 nan 0.000 0.520 33 K N 1.596 121.957 120.400 -0.066 0.000 2.374 33 K HA 0.170 4.490 4.320 -0.000 0.000 0.196 33 K C -0.605 175.788 176.600 -0.345 0.000 1.023 33 K CA -0.012 56.195 56.287 -0.133 0.000 1.103 33 K CB 0.092 32.596 32.500 0.008 0.000 0.848 33 K HN 0.443 nan 8.250 nan 0.000 0.528 34 L N 2.248 123.306 121.223 -0.276 0.000 2.264 34 L HA 0.198 4.538 4.340 -0.000 0.000 0.289 34 L C -0.266 176.404 176.870 -0.332 0.000 1.044 34 L CA -0.238 54.522 54.840 -0.133 0.000 0.807 34 L CB 0.514 42.687 42.059 0.189 0.000 1.192 34 L HN 0.117 nan 8.230 nan 0.000 0.425 35 H N 3.355 122.462 119.070 0.062 0.000 2.495 35 H HA 0.371 4.927 4.556 -0.000 0.000 0.348 35 H C -0.352 174.727 175.328 -0.416 0.000 1.113 35 H CA -0.713 55.248 56.048 -0.144 0.000 1.195 35 H CB 1.961 31.656 29.762 -0.112 0.000 1.521 35 H HN 0.427 nan 8.280 nan 0.000 0.509 36 R N 3.421 123.479 120.500 -0.737 0.000 2.202 36 R HA 0.208 4.548 4.340 -0.000 0.000 0.334 36 R C 0.475 176.400 176.300 -0.626 0.000 1.036 36 R CA -0.171 55.146 56.100 -1.306 0.000 0.878 36 R CB 0.206 29.528 30.300 -1.631 0.000 1.067 36 R HN 0.643 nan 8.270 nan 0.000 0.457 37 I N 1.632 121.918 120.570 -0.474 0.000 2.429 37 I HA -0.070 4.100 4.170 -0.000 0.000 0.247 37 I C 0.649 176.632 176.117 -0.224 0.000 1.099 37 I CA 0.718 61.864 61.300 -0.256 0.000 1.422 37 I CB 0.158 38.067 38.000 -0.150 0.000 1.112 37 I HN 0.635 nan 8.210 nan 0.000 0.430 38 S N -1.337 114.229 115.700 -0.223 0.000 2.651 38 S HA 0.413 4.883 4.470 -0.000 0.000 0.279 38 S C -2.272 172.266 174.600 -0.103 0.000 1.148 38 S CA -1.230 56.898 58.200 -0.121 0.000 0.837 38 S CB 1.498 64.678 63.200 -0.034 0.000 1.138 38 S HN -0.259 nan 8.310 nan 0.000 0.478 39 P HA -0.119 nan 4.420 nan 0.000 0.218 39 P C 0.378 177.863 177.300 0.308 0.000 1.154 39 P CA 1.667 64.845 63.100 0.131 0.000 0.872 39 P CB 0.000 31.766 31.700 0.110 0.000 0.790 40 K N -1.477 119.059 120.400 0.228 0.000 2.514 40 K HA 0.288 4.608 4.320 -0.000 0.000 0.207 40 K C -0.001 176.781 176.600 0.302 0.000 1.035 40 K CA -0.068 56.389 56.287 0.284 0.000 1.113 40 K CB 0.439 33.044 32.500 0.174 0.000 0.846 40 K HN 0.169 nan 8.250 nan 0.000 0.491 41 I N 1.167 121.901 120.570 0.273 0.000 2.493 41 I HA 0.284 4.454 4.170 -0.000 0.000 0.279 41 I C -1.186 175.018 176.117 0.145 0.000 1.045 41 I CA -0.795 60.630 61.300 0.208 0.000 1.106 41 I CB 0.758 38.807 38.000 0.082 0.000 1.216 41 I HN -0.024 nan 8.210 nan 0.000 0.459 42 W N 5.387 126.702 121.300 0.025 0.000 2.578 42 W HA 0.660 5.320 4.660 -0.000 0.000 0.353 42 W C -0.232 176.309 176.519 0.038 0.000 1.088 42 W CA -0.806 56.546 57.345 0.012 0.000 1.235 42 W CB 1.453 30.905 29.460 -0.012 0.000 1.362 42 W HN 0.331 nan 8.180 nan 0.000 0.592 43 C N 2.353 121.794 119.300 0.235 0.000 2.481 43 C HA 0.871 5.331 4.460 -0.000 0.000 0.324 43 C C -0.274 174.848 174.990 0.221 0.000 1.170 43 C CA -0.547 58.584 59.018 0.189 0.000 1.361 43 C CB -0.482 27.331 27.740 0.120 0.000 1.977 43 C HN 0.762 nan 8.230 nan 0.000 0.459 44 A N 3.985 126.913 122.820 0.178 0.000 2.290 44 A HA 0.835 5.155 4.320 -0.000 0.000 0.310 44 A C 0.247 177.936 177.584 0.175 0.000 1.202 44 A CA 0.138 52.267 52.037 0.153 0.000 0.837 44 A CB 0.624 19.691 19.000 0.111 0.000 1.139 44 A HN 1.603 nan 8.150 nan 0.000 0.509 45 G N 0.186 109.118 108.800 0.220 0.000 2.542 45 G HA2 0.738 4.698 3.960 -0.000 0.000 0.311 45 G HA3 0.738 4.698 3.960 -0.000 0.000 0.311 45 G C -0.507 174.492 174.900 0.164 0.000 1.298 45 G CA 0.149 45.368 45.100 0.198 0.000 0.973 45 G HN 1.393 nan 8.290 nan 0.000 0.487 46 A N 0.197 123.110 122.820 0.155 0.000 2.435 46 A HA 1.067 5.387 4.320 -0.000 0.000 0.296 46 A C 0.643 178.362 177.584 0.225 0.000 1.147 46 A CA 0.325 52.447 52.037 0.143 0.000 0.775 46 A CB 1.388 20.441 19.000 0.089 0.000 1.340 46 A HN 2.626 nan 8.150 nan 0.000 0.427 47 G N -0.807 108.100 108.800 0.178 0.000 2.464 47 G HA2 0.046 4.006 3.960 -0.000 0.000 0.216 47 G HA3 0.046 4.006 3.960 -0.000 0.000 0.216 47 G C -0.040 174.945 174.900 0.142 0.000 1.186 47 G CA -0.098 45.152 45.100 0.249 0.000 1.010 47 G HN 1.429 nan 8.290 nan 0.000 0.585 48 T N 2.243 116.872 114.554 0.124 0.000 2.750 48 T HA 0.485 4.835 4.350 -0.000 0.000 0.286 48 T C 1.771 176.497 174.700 0.044 0.000 0.911 48 T CA 1.137 63.276 62.100 0.065 0.000 1.130 48 T CB 0.870 69.763 68.868 0.041 0.000 0.873 48 T HN 1.626 nan 8.240 nan 0.000 0.536 49 A N 4.207 127.056 122.820 0.048 0.000 1.903 49 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 49 A C 2.564 180.158 177.584 0.017 0.000 1.191 49 A CA 2.107 54.173 52.037 0.049 0.000 0.638 49 A CB -1.008 18.024 19.000 0.054 0.000 0.823 49 A HN 0.892 nan 8.150 nan 0.000 0.451 50 A N -0.637 122.184 122.820 0.002 0.000 1.933 50 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 50 A C 1.790 179.340 177.584 -0.056 0.000 1.175 50 A CA 1.945 53.969 52.037 -0.022 0.000 0.628 50 A CB -0.528 18.461 19.000 -0.019 0.000 0.814 50 A HN 0.491 nan 8.150 nan 0.000 0.444 51 D N -0.436 119.931 120.400 -0.054 0.000 2.123 51 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 51 D C 2.408 178.632 176.300 -0.126 0.000 0.976 51 D CA 2.117 56.064 54.000 -0.088 0.000 0.831 51 D CB -0.665 40.091 40.800 -0.073 0.000 0.974 51 D HN 0.606 nan 8.370 nan 0.000 0.469 52 T N -1.011 113.480 114.554 -0.105 0.000 2.788 52 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 52 T C 1.869 176.323 174.700 -0.410 0.000 1.044 52 T CA 1.457 63.450 62.100 -0.179 0.000 1.139 52 T CB -0.095 68.750 68.868 -0.038 0.000 0.867 52 T HN -0.031 nan 8.240 nan 0.000 0.454 53 E N 1.893 121.907 120.200 -0.311 0.000 2.046 53 E HA 0.171 4.521 4.350 -0.000 0.000 0.190 53 E C 2.365 178.814 176.600 -0.250 0.000 0.982 53 E CA 1.243 57.445 56.400 -0.330 0.000 0.800 53 E CB -0.835 28.800 29.700 -0.108 0.000 0.756 53 E HN 0.582 nan 8.360 nan 0.000 0.449 54 A N 0.301 123.011 122.820 -0.183 0.000 1.855 54 A HA -0.116 4.203 4.320 -0.000 0.000 0.215 54 A C 2.514 179.975 177.584 -0.205 0.000 1.191 54 A CA 1.583 53.523 52.037 -0.163 0.000 0.613 54 A CB -1.096 17.826 19.000 -0.129 0.000 0.829 54 A HN 0.248 nan 8.150 nan 0.000 0.442 55 V N -0.633 119.146 119.914 -0.224 0.000 2.407 55 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 55 V C 2.595 178.530 176.094 -0.265 0.000 1.055 55 V CA 2.870 65.007 62.300 -0.271 0.000 1.049 55 V CB -0.597 31.096 31.823 -0.218 0.000 0.662 55 V HN 0.641 nan 8.190 nan 0.000 0.455 56 T N -0.871 113.521 114.554 -0.269 0.000 2.821 56 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 56 T C 1.796 176.366 174.700 -0.216 0.000 1.046 56 T CA 2.020 63.964 62.100 -0.260 0.000 1.139 56 T CB -0.084 68.543 68.868 -0.403 0.000 0.871 56 T HN 0.686 nan 8.240 nan 0.000 0.454 57 Q N -0.164 119.512 119.800 -0.206 0.000 2.187 57 Q HA 0.057 4.397 4.340 -0.000 0.000 0.199 57 Q C 2.237 178.145 176.000 -0.154 0.000 0.957 57 Q CA 0.723 56.429 55.803 -0.161 0.000 0.857 57 Q CB -0.181 28.477 28.738 -0.133 0.000 0.929 57 Q HN 0.349 nan 8.270 nan 0.000 0.453 58 L N 0.749 121.863 121.223 -0.181 0.000 1.994 58 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 58 L C 1.919 178.681 176.870 -0.179 0.000 1.071 58 L CA 1.662 56.391 54.840 -0.185 0.000 0.745 58 L CB -0.424 41.477 42.059 -0.263 0.000 0.892 58 L HN 0.106 nan 8.230 nan 0.000 0.431 59 I N 0.247 120.693 120.570 -0.207 0.000 2.286 59 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 59 I C 2.537 178.574 176.117 -0.133 0.000 1.115 59 I CA 1.471 62.669 61.300 -0.170 0.000 1.392 59 I CB -1.509 36.389 38.000 -0.170 0.000 1.065 59 I HN 0.348 nan 8.210 nan 0.000 0.418 60 G N -1.089 107.628 108.800 -0.138 0.000 2.440 60 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 60 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 60 G C 1.848 176.691 174.900 -0.095 0.000 1.154 60 G CA 1.160 46.186 45.100 -0.124 0.000 0.767 60 G HN 0.435 nan 8.290 nan 0.000 0.552 61 S N 0.721 116.366 115.700 -0.093 0.000 2.356 61 S HA -0.143 4.326 4.470 -0.000 0.000 0.223 61 S C 2.329 176.901 174.600 -0.046 0.000 1.032 61 S CA 1.629 59.789 58.200 -0.066 0.000 1.005 61 S CB -0.382 62.777 63.200 -0.067 0.000 0.867 61 S HN 0.393 nan 8.310 nan 0.000 0.449 62 N N 1.358 120.022 118.700 -0.059 0.000 2.244 62 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 62 N C 1.707 177.208 175.510 -0.015 0.000 1.016 62 N CA 0.988 54.014 53.050 -0.040 0.000 0.866 62 N CB -0.401 38.046 38.487 -0.066 0.000 0.980 62 N HN 0.387 nan 8.380 nan 0.000 0.430 63 I N 1.544 122.091 120.570 -0.039 0.000 2.315 63 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 63 I C 2.390 178.533 176.117 0.042 0.000 1.117 63 I CA 0.916 62.207 61.300 -0.015 0.000 1.404 63 I CB -0.909 37.062 38.000 -0.049 0.000 1.071 63 I HN 0.270 nan 8.210 nan 0.000 0.419 64 E N 1.280 121.487 120.200 0.011 0.000 2.051 64 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 64 E C 2.425 179.055 176.600 0.050 0.000 0.991 64 E CA 1.237 57.650 56.400 0.020 0.000 0.799 64 E CB -0.073 29.623 29.700 -0.006 0.000 0.748 64 E HN 0.408 nan 8.360 nan 0.000 0.449 65 L N 0.451 121.705 121.223 0.051 0.000 2.046 65 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 65 L C 2.927 179.867 176.870 0.117 0.000 1.077 65 L CA 1.499 56.381 54.840 0.070 0.000 0.747 65 L CB -0.860 41.228 42.059 0.048 0.000 0.896 65 L HN 0.413 nan 8.230 nan 0.000 0.432 66 H N -0.497 118.580 119.070 0.011 0.000 2.353 66 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 66 H C 2.474 177.847 175.328 0.074 0.000 1.090 66 H CA 1.865 57.922 56.048 0.016 0.000 1.327 66 H CB 0.289 30.033 29.762 -0.030 0.000 1.383 66 H HN 0.247 nan 8.280 nan 0.000 0.508 67 S N -0.090 115.698 115.700 0.147 0.000 2.370 67 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 67 S C 2.233 176.855 174.600 0.036 0.000 1.033 67 S CA 1.099 59.349 58.200 0.083 0.000 1.011 67 S CB -0.227 63.023 63.200 0.083 0.000 0.852 67 S HN 0.265 nan 8.310 nan 0.000 0.457 68 L N 0.438 121.690 121.223 0.050 0.000 2.093 68 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 68 L C 2.135 179.021 176.870 0.026 0.000 1.085 68 L CA 1.668 56.528 54.840 0.032 0.000 0.755 68 L CB -1.525 40.557 42.059 0.039 0.000 0.904 68 L HN 0.497 nan 8.230 nan 0.000 0.435 69 Y N 0.645 120.894 120.300 -0.086 0.000 2.163 69 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 69 Y C 2.611 178.425 175.900 -0.143 0.000 1.136 69 Y CA 2.048 60.083 58.100 -0.109 0.000 1.147 69 Y CB -0.281 38.104 38.460 -0.124 0.000 0.987 69 Y HN 0.336 nan 8.280 nan 0.000 0.509 70 T N -3.706 110.868 114.554 0.032 0.000 3.081 70 T HA 0.084 4.434 4.350 -0.000 0.000 0.255 70 T C 0.914 175.586 174.700 -0.046 0.000 1.113 70 T CA 0.589 62.665 62.100 -0.040 0.000 1.082 70 T CB -0.476 68.287 68.868 -0.175 0.000 0.939 70 T HN 0.252 nan 8.240 nan 0.000 0.506 71 S N 0.903 116.579 115.700 -0.039 0.000 3.641 71 S HA -0.147 4.323 4.470 -0.000 0.000 0.346 71 S C 0.084 174.682 174.600 -0.004 0.000 1.074 71 S CA 0.440 58.625 58.200 -0.025 0.000 1.026 71 S CB -1.328 61.849 63.200 -0.040 0.000 0.908 71 S HN 0.768 nan 8.310 nan 0.000 0.479 72 R N 0.153 120.658 120.500 0.009 0.000 2.808 72 R HA 0.421 4.761 4.340 -0.000 0.000 0.272 72 R C -0.709 175.622 176.300 0.052 0.000 0.995 72 R CA -1.070 55.049 56.100 0.031 0.000 0.917 72 R CB 0.856 31.180 30.300 0.040 0.000 1.217 72 R HN 0.082 nan 8.270 nan 0.000 0.471 73 E N 2.163 122.397 120.200 0.056 0.000 2.373 73 E HA 0.146 4.496 4.350 -0.000 0.000 0.267 73 E C -2.157 174.490 176.600 0.079 0.000 1.032 73 E CA -1.670 54.768 56.400 0.064 0.000 0.889 73 E CB 0.382 30.119 29.700 0.063 0.000 0.984 73 E HN 0.225 nan 8.360 nan 0.000 0.425 74 P HA 0.091 nan 4.420 nan 0.000 0.269 74 P C -0.405 176.928 177.300 0.055 0.000 1.209 74 P CA 0.249 63.393 63.100 0.073 0.000 0.776 74 P CB 0.613 32.342 31.700 0.048 0.000 0.876 75 R N 1.359 121.874 120.500 0.026 0.000 2.589 75 R HA 0.282 4.622 4.340 -0.000 0.000 0.293 75 R C 1.034 177.311 176.300 -0.038 0.000 0.963 75 R CA -0.849 55.247 56.100 -0.006 0.000 0.905 75 R CB 1.262 31.547 30.300 -0.025 0.000 1.144 75 R HN 0.159 nan 8.270 nan 0.000 0.459 76 V N 2.255 122.143 119.914 -0.043 0.000 2.332 76 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 76 V C 2.323 178.408 176.094 -0.014 0.000 1.055 76 V CA 2.192 64.507 62.300 0.024 0.000 1.038 76 V CB -0.621 31.270 31.823 0.113 0.000 0.651 76 V HN 0.782 nan 8.190 nan 0.000 0.450 77 V N -2.156 117.690 119.914 -0.113 0.000 2.568 77 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 77 V C 2.187 178.168 176.094 -0.188 0.000 1.072 77 V CA 2.259 64.441 62.300 -0.197 0.000 1.084 77 V CB -0.976 30.742 31.823 -0.175 0.000 0.676 77 V HN 0.474 nan 8.190 nan 0.000 0.469 78 S N 0.926 116.539 115.700 -0.146 0.000 2.377 78 S HA 0.124 4.594 4.470 -0.000 0.000 0.223 78 S C 2.304 176.810 174.600 -0.157 0.000 1.030 78 S CA 1.334 59.432 58.200 -0.170 0.000 0.970 78 S CB -0.476 62.604 63.200 -0.200 0.000 0.830 78 S HN 0.870 nan 8.310 nan 0.000 0.473 79 A N 1.396 124.146 122.820 -0.116 0.000 1.902 79 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 79 A C 2.118 179.640 177.584 -0.104 0.000 1.181 79 A CA 1.363 53.343 52.037 -0.095 0.000 0.623 79 A CB -0.715 18.257 19.000 -0.047 0.000 0.818 79 A HN 0.421 nan 8.150 nan 0.000 0.443 80 L N -0.841 120.302 121.223 -0.133 0.000 2.046 80 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 80 L C 2.476 179.233 176.870 -0.187 0.000 1.077 80 L CA 2.574 57.295 54.840 -0.198 0.000 0.747 80 L CB -0.508 41.285 42.059 -0.443 0.000 0.896 80 L HN 0.437 nan 8.230 nan 0.000 0.432 81 Q N -1.073 118.614 119.800 -0.189 0.000 2.083 81 Q HA -0.129 4.211 4.340 -0.000 0.000 0.198 81 Q C 2.142 178.079 176.000 -0.104 0.000 0.969 81 Q CA 2.008 57.719 55.803 -0.154 0.000 0.838 81 Q CB -0.154 28.490 28.738 -0.156 0.000 0.900 81 Q HN 0.535 nan 8.270 nan 0.000 0.436 82 M N -0.710 118.826 119.600 -0.107 0.000 2.117 82 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 82 M C 1.911 178.190 176.300 -0.034 0.000 1.065 82 M CA 1.257 56.511 55.300 -0.076 0.000 1.114 82 M CB -0.279 32.254 32.600 -0.111 0.000 1.361 82 M HN 0.208 nan 8.290 nan 0.000 0.408 83 L N 0.483 121.671 121.223 -0.058 0.000 1.976 83 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 83 L C 2.623 179.512 176.870 0.031 0.000 1.071 83 L CA 1.763 56.584 54.840 -0.033 0.000 0.746 83 L CB -0.767 41.256 42.059 -0.060 0.000 0.890 83 L HN 0.319 nan 8.230 nan 0.000 0.432 84 K N 0.021 120.419 120.400 -0.004 0.000 2.063 84 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 84 K C 1.899 178.548 176.600 0.083 0.000 1.048 84 K CA 1.744 58.046 56.287 0.025 0.000 0.928 84 K CB -0.436 32.044 32.500 -0.033 0.000 0.713 84 K HN 0.352 nan 8.250 nan 0.000 0.442 85 Q N -0.484 119.348 119.800 0.053 0.000 2.167 85 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 85 Q C 2.046 178.148 176.000 0.170 0.000 0.970 85 Q CA 1.679 57.533 55.803 0.084 0.000 0.855 85 Q CB -0.257 28.494 28.738 0.022 0.000 0.911 85 Q HN 0.608 nan 8.270 nan 0.000 0.438 86 H N 0.920 120.037 119.070 0.078 0.000 2.284 86 H HA -0.021 4.535 4.556 -0.000 0.000 0.304 86 H C 1.931 177.370 175.328 0.184 0.000 1.069 86 H CA 1.381 57.503 56.048 0.123 0.000 1.327 86 H CB -0.093 29.694 29.762 0.042 0.000 1.387 86 H HN 0.066 nan 8.280 nan 0.000 0.498 87 L N -0.722 120.621 121.223 0.201 0.000 2.043 87 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 87 L C 2.252 179.166 176.870 0.073 0.000 1.075 87 L CA 1.413 56.309 54.840 0.093 0.000 0.752 87 L CB -0.534 41.546 42.059 0.035 0.000 0.891 87 L HN 0.302 nan 8.230 nan 0.000 0.432 88 F N 0.950 120.895 119.950 -0.008 0.000 2.134 88 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 88 F C 2.629 178.394 175.800 -0.058 0.000 1.097 88 F CA 1.712 59.698 58.000 -0.024 0.000 1.264 88 F CB -0.156 38.833 39.000 -0.019 0.000 1.001 88 F HN -0.115 nan 8.300 nan 0.000 0.479 89 K N -0.820 119.597 120.400 0.029 0.000 2.152 89 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 89 K C 1.014 177.366 176.600 -0.414 0.000 1.048 89 K CA 1.594 57.775 56.287 -0.178 0.000 0.933 89 K CB -0.416 31.970 32.500 -0.190 0.000 0.721 89 K HN 0.375 nan 8.250 nan 0.000 0.447 90 Y N 2.017 122.168 120.300 -0.249 0.000 2.596 90 Y HA 0.081 4.631 4.550 -0.000 0.000 0.316 90 Y C 0.161 175.897 175.900 -0.274 0.000 1.156 90 Y CA -0.576 57.403 58.100 -0.203 0.000 1.300 90 Y CB -0.046 38.301 38.460 -0.189 0.000 1.130 90 Y HN 0.078 nan 8.280 nan 0.000 0.518 94 H N 0.433 119.397 119.070 -0.177 0.000 2.546 94 H HA 0.222 4.778 4.556 -0.000 0.000 0.277 94 H C 0.831 176.106 175.328 -0.088 0.000 1.004 94 H CA 0.391 56.391 56.048 -0.080 0.000 1.231 94 H CB 0.599 30.360 29.762 -0.001 0.000 1.382 94 H HN 0.289 nan 8.280 nan 0.000 0.580 95 I N 1.571 122.111 120.570 -0.051 0.000 2.287 95 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 95 I C 0.906 176.933 176.117 -0.149 0.000 1.069 95 I CA -0.462 60.772 61.300 -0.110 0.000 1.237 95 I CB 1.351 39.249 38.000 -0.170 0.000 1.418 95 I HN 0.040 nan 8.210 nan 0.000 0.481 96 G N 6.066 114.813 108.800 -0.087 0.000 2.991 96 G HA2 0.313 4.273 3.960 -0.000 0.000 0.262 96 G HA3 0.313 4.273 3.960 -0.000 0.000 0.262 96 G C 0.339 175.168 174.900 -0.119 0.000 0.765 96 G CA -0.171 44.888 45.100 -0.068 0.000 2.051 96 G HN 0.668 nan 8.290 nan 0.000 0.602 97 A N 1.176 123.802 122.820 -0.323 0.000 2.318 97 A HA 0.764 5.084 4.320 -0.000 0.000 0.324 97 A C -1.312 175.955 177.584 -0.528 0.000 1.170 97 A CA -0.705 51.175 52.037 -0.263 0.000 0.810 97 A CB 1.038 19.931 19.000 -0.178 0.000 1.198 97 A HN 0.422 nan 8.150 nan 0.000 0.484 98 Y N 2.475 122.754 120.300 -0.035 0.000 2.363 98 Y HA 0.545 5.095 4.550 -0.000 0.000 0.325 98 Y C -0.336 175.525 175.900 -0.065 0.000 0.984 98 Y CA -0.397 57.653 58.100 -0.083 0.000 1.248 98 Y CB 1.533 39.944 38.460 -0.082 0.000 1.116 98 Y HN 0.561 nan 8.280 nan 0.000 0.470 99 L N 4.174 125.404 121.223 0.012 0.000 2.341 99 L HA 0.684 5.023 4.340 -0.000 0.000 0.267 99 L C -0.669 176.225 176.870 0.040 0.000 1.009 99 L CA -1.022 53.841 54.840 0.038 0.000 0.819 99 L CB 2.637 44.709 42.059 0.022 0.000 1.323 99 L HN 0.479 nan 8.230 nan 0.000 0.425 100 I N 2.670 123.284 120.570 0.074 0.000 2.390 100 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 100 I C -0.680 175.505 176.117 0.114 0.000 1.016 100 I CA -0.610 60.740 61.300 0.084 0.000 1.151 100 I CB 2.008 40.054 38.000 0.076 0.000 1.293 100 I HN 0.276 nan 8.210 nan 0.000 0.458 101 V N 6.991 126.989 119.914 0.139 0.000 2.435 101 V HA 0.917 5.037 4.120 -0.000 0.000 0.290 101 V C -0.198 176.001 176.094 0.175 0.000 1.030 101 V CA 0.073 62.470 62.300 0.161 0.000 0.881 101 V CB 1.376 33.291 31.823 0.154 0.000 0.983 101 V HN 0.810 nan 8.190 nan 0.000 0.445 102 A N 4.472 127.386 122.820 0.158 0.000 2.564 102 A HA 1.098 5.418 4.320 -0.000 0.000 0.288 102 A C -0.000 177.682 177.584 0.164 0.000 1.164 102 A CA -0.226 51.884 52.037 0.120 0.000 0.712 102 A CB 1.683 20.731 19.000 0.080 0.000 1.303 102 A HN 2.341 nan 8.150 nan 0.000 0.418 103 G N -2.036 106.846 108.800 0.137 0.000 2.356 103 G HA2 0.605 4.565 3.960 -0.000 0.000 0.300 103 G HA3 0.605 4.565 3.960 -0.000 0.000 0.300 103 G C -1.095 173.896 174.900 0.152 0.000 1.331 103 G CA 0.280 45.479 45.100 0.165 0.000 0.905 103 G HN 2.139 nan 8.290 nan 0.000 0.587 104 V N -1.753 118.246 119.914 0.143 0.000 2.769 104 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 104 V C 0.092 176.274 176.094 0.147 0.000 1.061 104 V CA 0.424 62.797 62.300 0.121 0.000 0.931 104 V CB 1.677 33.529 31.823 0.048 0.000 1.010 104 V HN 1.363 nan 8.190 nan 0.000 0.433 105 D N 0.860 121.359 120.400 0.166 0.000 2.467 105 D HA 0.058 4.698 4.640 -0.000 0.000 0.111 105 D C 1.406 177.779 176.300 0.122 0.000 1.441 105 D CA 1.223 55.304 54.000 0.136 0.000 1.444 105 D CB -0.546 40.333 40.800 0.133 0.000 2.206 105 D HN 1.276 nan 8.370 nan 0.000 0.202 106 T N -1.841 112.800 114.554 0.145 0.000 7.416 106 T HA 0.034 4.384 4.350 -0.000 0.000 0.282 106 T C 1.209 175.990 174.700 0.135 0.000 1.069 106 T CA 2.507 64.704 62.100 0.161 0.000 2.306 106 T CB -1.831 67.159 68.868 0.202 0.000 2.707 106 T HN 1.754 nan 8.240 nan 0.000 1.230 107 G N -0.244 108.605 108.800 0.081 0.000 2.306 107 G HA2 0.369 4.329 3.960 -0.000 0.000 0.262 107 G HA3 0.369 4.329 3.960 -0.000 0.000 0.262 107 G C -0.452 174.284 174.900 -0.273 0.000 1.263 107 G CA 0.017 45.047 45.100 -0.116 0.000 1.088 107 G HN 1.791 nan 8.290 nan 0.000 0.489 108 S N -0.076 115.344 115.700 -0.468 0.000 2.509 108 S HA 0.856 5.326 4.470 -0.000 0.000 0.297 108 S C -0.522 173.623 174.600 -0.759 0.000 1.118 108 S CA -0.532 57.413 58.200 -0.425 0.000 1.074 108 S CB 1.631 64.650 63.200 -0.302 0.000 1.038 108 S HN 0.940 nan 8.310 nan 0.000 0.498 109 H N 1.020 119.986 119.070 -0.175 0.000 2.895 109 H HA 0.663 5.219 4.556 -0.000 0.000 0.373 109 H C -1.550 173.498 175.328 -0.468 0.000 1.174 109 H CA -0.844 54.977 56.048 -0.380 0.000 1.144 109 H CB 1.881 31.434 29.762 -0.349 0.000 1.793 109 H HN 0.561 nan 8.280 nan 0.000 0.551 110 L N 2.594 123.421 121.223 -0.661 0.000 2.491 110 L HA 0.448 4.788 4.340 -0.000 0.000 0.267 110 L C -1.979 174.522 176.870 -0.616 0.000 0.971 110 L CA -0.307 54.251 54.840 -0.470 0.000 0.857 110 L CB 0.676 42.583 42.059 -0.253 0.000 1.226 110 L HN 0.396 nan 8.230 nan 0.000 0.408 111 F N 1.416 121.366 119.950 -0.000 0.000 2.691 111 F HA 0.878 5.405 4.527 -0.000 0.000 0.334 111 F C 0.162 175.957 175.800 -0.009 0.000 1.107 111 F CA -0.482 57.508 58.000 -0.017 0.000 0.991 111 F CB 2.200 41.192 39.000 -0.013 0.000 1.400 111 F HN 0.448 nan 8.300 nan 0.000 0.503 112 S N 0.414 116.246 115.700 0.221 0.000 2.546 112 S HA 0.881 5.351 4.470 -0.000 0.000 0.274 112 S C -1.418 173.229 174.600 0.079 0.000 1.121 112 S CA -0.717 57.544 58.200 0.101 0.000 0.887 112 S CB 1.631 64.862 63.200 0.052 0.000 1.094 112 S HN 0.532 nan 8.310 nan 0.000 0.474 113 I N 2.292 122.866 120.570 0.007 0.000 2.608 113 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 113 I C -0.390 175.677 176.117 -0.083 0.000 1.049 113 I CA -0.790 60.518 61.300 0.013 0.000 1.063 113 I CB 2.066 40.062 38.000 -0.007 0.000 1.248 113 I HN 0.649 nan 8.210 nan 0.000 0.424 114 H N 2.828 121.927 119.070 0.048 0.000 2.499 114 H HA 0.321 4.877 4.556 -0.000 0.000 0.340 114 H C 0.726 175.972 175.328 -0.138 0.000 1.148 114 H CA -0.330 55.751 56.048 0.056 0.000 1.215 114 H CB 2.354 32.221 29.762 0.175 0.000 1.529 114 H HN 0.832 nan 8.280 nan 0.000 0.510 115 A N 2.393 124.951 122.820 -0.438 0.000 1.985 115 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 115 A C 1.579 179.013 177.584 -0.250 0.000 1.189 115 A CA 1.735 53.465 52.037 -0.511 0.000 0.658 115 A CB -0.704 17.843 19.000 -0.755 0.000 0.820 115 A HN 0.755 nan 8.150 nan 0.000 0.464 116 H N -1.938 117.110 119.070 -0.036 0.000 2.551 116 H HA 0.203 4.759 4.556 -0.000 0.000 0.266 116 H C 1.694 177.094 175.328 0.120 0.000 0.977 116 H CA 0.926 56.968 56.048 -0.010 0.000 1.163 116 H CB 0.183 29.945 29.762 -0.000 0.000 1.381 116 H HN 0.726 nan 8.280 nan 0.000 0.581 117 G N 1.085 110.014 108.800 0.214 0.000 2.192 117 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.193 117 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.193 117 G C 0.414 175.411 174.900 0.160 0.000 0.999 117 G CA 0.275 45.514 45.100 0.232 0.000 0.659 117 G HN 0.479 nan 8.290 nan 0.000 0.503 118 S N 0.251 116.052 115.700 0.168 0.000 2.610 118 S HA 0.789 5.259 4.470 -0.000 0.000 0.273 118 S C 0.144 174.814 174.600 0.118 0.000 1.274 118 S CA 0.622 58.882 58.200 0.100 0.000 1.023 118 S CB 2.004 65.246 63.200 0.070 0.000 0.962 118 S HN 1.532 nan 8.310 nan 0.000 0.523 119 T N -0.799 113.789 114.554 0.056 0.000 2.906 119 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 119 T C -1.469 173.271 174.700 0.065 0.000 1.061 119 T CA -0.900 61.233 62.100 0.055 0.000 1.000 119 T CB 1.659 70.493 68.868 -0.058 0.000 1.103 119 T HN 0.626 nan 8.240 nan 0.000 0.486 120 D N 0.137 120.604 120.400 0.112 0.000 2.450 120 D HA 0.661 5.301 4.640 -0.000 0.000 0.238 120 D C -1.167 175.235 176.300 0.169 0.000 1.020 120 D CA -0.488 53.571 54.000 0.100 0.000 1.010 120 D CB 2.727 43.580 40.800 0.089 0.000 1.342 120 D HN 0.490 nan 8.370 nan 0.000 0.530 121 V N -0.363 119.611 119.914 0.100 0.000 2.808 121 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 121 V C -0.500 175.510 176.094 -0.141 0.000 1.099 121 V CA 0.030 62.381 62.300 0.086 0.000 0.920 121 V CB 1.578 33.519 31.823 0.197 0.000 1.014 121 V HN 0.783 nan 8.190 nan 0.000 0.425 122 G N 4.002 112.626 108.800 -0.294 0.000 2.490 122 G HA2 0.339 4.299 3.960 -0.000 0.000 0.308 122 G HA3 0.339 4.299 3.960 -0.000 0.000 0.308 122 G C -1.020 173.536 174.900 -0.574 0.000 1.286 122 G CA -0.029 44.801 45.100 -0.451 0.000 0.825 122 G HN 0.609 nan 8.290 nan 0.000 0.479 123 Y N -0.506 119.632 120.300 -0.270 0.000 2.481 123 Y HA 0.342 4.892 4.550 -0.000 0.000 0.258 123 Y C 0.315 176.188 175.900 -0.046 0.000 1.103 123 Y CA 0.300 58.331 58.100 -0.115 0.000 1.287 123 Y CB 0.608 39.025 38.460 -0.072 0.000 1.108 123 Y HN 0.509 nan 8.280 nan 0.000 0.529 124 Y N -1.570 118.586 120.300 -0.240 0.000 2.442 124 Y HA 0.728 5.278 4.550 -0.000 0.000 0.330 124 Y C -1.837 173.998 175.900 -0.109 0.000 1.100 124 Y CA -2.463 55.539 58.100 -0.164 0.000 1.034 124 Y CB 0.549 38.844 38.460 -0.273 0.000 1.285 124 Y HN -0.211 nan 8.280 nan 0.000 0.440 125 L N 3.415 124.644 121.223 0.010 0.000 2.415 125 L HA 0.912 5.252 4.340 -0.000 0.000 0.256 125 L C -0.727 176.175 176.870 0.053 0.000 1.010 125 L CA -1.073 53.752 54.840 -0.025 0.000 0.826 125 L CB 2.819 44.857 42.059 -0.036 0.000 1.405 125 L HN 0.898 nan 8.230 nan 0.000 0.410 126 S N 1.200 116.926 115.700 0.044 0.000 2.541 126 S HA 0.885 5.355 4.470 -0.000 0.000 0.271 126 S C -1.311 173.311 174.600 0.037 0.000 1.133 126 S CA -0.727 57.506 58.200 0.055 0.000 0.876 126 S CB 1.975 65.219 63.200 0.073 0.000 1.105 126 S HN 0.552 nan 8.310 nan 0.000 0.470 127 L N 1.092 122.331 121.223 0.027 0.000 2.491 127 L HA 0.894 5.234 4.340 -0.000 0.000 0.254 127 L C 0.452 177.318 176.870 -0.006 0.000 1.048 127 L CA -0.137 54.705 54.840 0.003 0.000 0.855 127 L CB 2.060 44.116 42.059 -0.005 0.000 1.466 127 L HN 1.403 nan 8.230 nan 0.000 0.409 128 G N 0.148 108.918 108.800 -0.050 0.000 2.566 128 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.599 128 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.599 128 G C 0.368 175.236 174.900 -0.053 0.000 1.292 128 G CA -0.064 45.005 45.100 -0.053 0.000 0.922 128 G HN 0.823 nan 8.290 nan 0.000 0.514 129 S N -0.940 114.736 115.700 -0.040 0.000 2.402 129 S HA 0.134 4.604 4.470 -0.000 0.000 0.229 129 S C 2.379 176.973 174.600 -0.009 0.000 1.021 129 S CA 1.920 60.103 58.200 -0.028 0.000 0.974 129 S CB -0.193 62.995 63.200 -0.020 0.000 0.800 129 S HN 2.082 nan 8.310 nan 0.000 0.484 130 G N 1.115 109.913 108.800 -0.004 0.000 2.848 130 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.208 130 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.208 130 G C 1.234 176.146 174.900 0.019 0.000 1.152 130 G CA 0.545 45.649 45.100 0.008 0.000 0.789 130 G HN 0.526 nan 8.290 nan 0.000 0.531 131 S N 0.164 115.872 115.700 0.013 0.000 2.390 131 S HA -0.225 4.245 4.470 -0.000 0.000 0.234 131 S C 2.333 176.956 174.600 0.038 0.000 1.063 131 S CA 1.648 59.862 58.200 0.024 0.000 1.108 131 S CB -0.198 63.009 63.200 0.011 0.000 0.975 131 S HN 0.210 nan 8.310 nan 0.000 0.442 132 L N 1.289 122.532 121.223 0.033 0.000 2.072 132 L HA 0.148 4.488 4.340 -0.000 0.000 0.205 132 L C 2.800 179.700 176.870 0.051 0.000 1.079 132 L CA 1.675 56.540 54.840 0.041 0.000 0.752 132 L CB -1.148 40.931 42.059 0.033 0.000 0.906 132 L HN 0.415 nan 8.230 nan 0.000 0.436 133 A N -0.598 122.253 122.820 0.050 0.000 1.877 133 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 133 A C 2.494 180.122 177.584 0.074 0.000 1.186 133 A CA 1.827 53.901 52.037 0.063 0.000 0.620 133 A CB -0.990 18.048 19.000 0.064 0.000 0.822 133 A HN 0.380 nan 8.150 nan 0.000 0.443 134 A N -1.061 121.801 122.820 0.070 0.000 1.877 134 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 134 A C 2.180 179.825 177.584 0.103 0.000 1.186 134 A CA 2.333 54.420 52.037 0.084 0.000 0.620 134 A CB -0.514 18.530 19.000 0.073 0.000 0.822 134 A HN 0.560 nan 8.150 nan 0.000 0.443 135 M N 0.313 119.972 119.600 0.098 0.000 2.279 135 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 135 M C 2.027 178.392 176.300 0.107 0.000 1.062 135 M CA 1.411 56.784 55.300 0.121 0.000 1.099 135 M CB -0.701 31.960 32.600 0.101 0.000 1.394 135 M HN 0.387 nan 8.290 nan 0.000 0.426 136 A N -1.015 121.853 122.820 0.080 0.000 1.902 136 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 136 A C 2.156 179.767 177.584 0.044 0.000 1.181 136 A CA 1.922 53.994 52.037 0.057 0.000 0.623 136 A CB -1.159 17.872 19.000 0.052 0.000 0.818 136 A HN 0.361 nan 8.150 nan 0.000 0.443 137 V N 0.284 120.247 119.914 0.082 0.000 2.261 137 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 137 V C 2.584 178.735 176.094 0.095 0.000 1.047 137 V CA 2.027 64.398 62.300 0.119 0.000 1.015 137 V CB -0.892 31.036 31.823 0.174 0.000 0.642 137 V HN 0.575 nan 8.190 nan 0.000 0.446 138 L N -0.381 120.905 121.223 0.105 0.000 2.042 138 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 138 L C 2.659 179.489 176.870 -0.065 0.000 1.076 138 L CA 1.424 56.298 54.840 0.057 0.000 0.749 138 L CB -0.718 41.432 42.059 0.151 0.000 0.893 138 L HN 0.317 nan 8.230 nan 0.000 0.432 139 E N -0.233 119.977 120.200 0.016 0.000 2.338 139 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 139 E C 2.166 178.732 176.600 -0.057 0.000 1.007 139 E CA 0.846 57.256 56.400 0.017 0.000 0.849 139 E CB 0.072 29.819 29.700 0.079 0.000 0.774 139 E HN 0.389 nan 8.360 nan 0.000 0.506 140 S N -0.617 114.991 115.700 -0.154 0.000 2.517 140 S HA 0.047 4.517 4.470 -0.000 0.000 0.214 140 S C 0.991 175.234 174.600 -0.595 0.000 0.991 140 S CA 0.009 57.981 58.200 -0.379 0.000 0.906 140 S CB 0.287 63.165 63.200 -0.536 0.000 0.789 140 S HN 0.308 nan 8.310 nan 0.000 0.513 141 H N -2.343 116.737 119.070 0.017 0.000 3.540 141 H HA 0.192 4.748 4.556 -0.000 0.000 0.259 141 H C -0.320 174.997 175.328 -0.018 0.000 1.197 141 H CA -0.700 55.347 56.048 -0.001 0.000 1.136 141 H CB -0.010 29.756 29.762 0.006 0.000 1.605 141 H HN 0.377 nan 8.280 nan 0.000 0.657 142 W N 4.344 125.557 121.300 -0.145 0.000 2.202 142 W HA 0.340 5.000 4.660 -0.000 0.000 0.332 142 W C -0.083 176.342 176.519 -0.156 0.000 1.263 142 W CA 0.041 57.251 57.345 -0.224 0.000 1.223 142 W CB 0.660 29.753 29.460 -0.610 0.000 1.128 142 W HN -0.000 nan 8.180 nan 0.000 0.573 143 K N 3.516 123.206 120.400 -1.184 0.000 2.536 143 K HA 0.391 4.711 4.320 -0.000 0.000 0.269 143 K C -1.307 174.211 176.600 -1.804 0.000 0.965 143 K CA -1.129 54.513 56.287 -1.076 0.000 0.860 143 K CB 1.652 33.853 32.500 -0.497 0.000 1.423 143 K HN 0.551 nan 8.250 nan 0.000 0.438 144 Q N 1.116 120.203 119.800 -1.188 0.000 2.373 144 Q HA 0.065 4.405 4.340 -0.000 0.000 0.255 144 Q C -0.892 174.835 176.000 -0.455 0.000 0.980 144 Q CA 0.637 55.972 55.803 -0.780 0.000 0.882 144 Q CB 0.486 29.037 28.738 -0.312 0.000 1.249 144 Q HN 0.634 nan 8.270 nan 0.000 0.438 145 D N 2.031 122.263 120.400 -0.280 0.000 3.437 145 D HA -0.183 4.457 4.640 -0.000 0.000 0.243 145 D C -1.316 174.894 176.300 -0.150 0.000 1.104 145 D CA 0.656 54.568 54.000 -0.147 0.000 1.009 145 D CB -0.686 40.044 40.800 -0.116 0.000 0.937 145 D HN 0.414 nan 8.370 nan 0.000 0.417 146 L N 0.808 121.979 121.223 -0.086 0.000 2.334 146 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 146 L C 1.431 178.331 176.870 0.049 0.000 1.020 146 L CA -0.651 54.151 54.840 -0.064 0.000 0.812 146 L CB 1.781 43.799 42.059 -0.068 0.000 1.264 146 L HN 0.212 nan 8.230 nan 0.000 0.439 147 T N -2.507 112.033 114.554 -0.025 0.000 2.899 147 T HA 0.169 4.519 4.350 -0.000 0.000 0.284 147 T C 0.946 175.499 174.700 -0.246 0.000 1.004 147 T CA -0.643 61.427 62.100 -0.050 0.000 1.043 147 T CB 1.377 70.200 68.868 -0.075 0.000 1.013 147 T HN 0.710 nan 8.240 nan 0.000 0.518 148 K N 0.585 120.681 120.400 -0.506 0.000 2.089 148 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 148 K C 1.792 178.062 176.600 -0.551 0.000 1.048 148 K CA 2.219 57.870 56.287 -1.059 0.000 0.926 148 K CB -0.203 31.832 32.500 -0.774 0.000 0.714 148 K HN 0.720 nan 8.250 nan 0.000 0.448 149 E N 0.546 120.564 120.200 -0.303 0.000 2.107 149 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 149 E C 1.849 178.364 176.600 -0.143 0.000 0.982 149 E CA 1.299 57.587 56.400 -0.187 0.000 0.809 149 E CB 0.056 29.687 29.700 -0.116 0.000 0.756 149 E HN 0.407 nan 8.360 nan 0.000 0.459 150 E N 0.522 120.641 120.200 -0.134 0.000 2.038 150 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 150 E C 2.127 178.683 176.600 -0.074 0.000 1.000 150 E CA 1.066 57.410 56.400 -0.094 0.000 0.803 150 E CB -0.240 29.405 29.700 -0.092 0.000 0.750 150 E HN 0.270 nan 8.360 nan 0.000 0.448 151 A N 1.521 124.290 122.820 -0.085 0.000 1.892 151 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 151 A C 2.229 179.794 177.584 -0.033 0.000 1.188 151 A CA 1.465 53.499 52.037 -0.004 0.000 0.631 151 A CB -0.817 18.215 19.000 0.053 0.000 0.822 151 A HN 0.173 nan 8.150 nan 0.000 0.447 152 I N -0.929 119.564 120.570 -0.129 0.000 2.264 152 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 152 I C 2.600 178.686 176.117 -0.051 0.000 1.111 152 I CA 1.365 62.578 61.300 -0.144 0.000 1.382 152 I CB -0.308 37.545 38.000 -0.245 0.000 1.060 152 I HN 0.217 nan 8.210 nan 0.000 0.418 153 K N 0.905 121.292 120.400 -0.021 0.000 1.985 153 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 153 K C 2.151 178.770 176.600 0.032 0.000 1.047 153 K CA 1.501 57.800 56.287 0.020 0.000 0.932 153 K CB -0.692 31.801 32.500 -0.012 0.000 0.716 153 K HN 0.122 nan 8.250 nan 0.000 0.439 154 L N 1.176 122.416 121.223 0.028 0.000 1.990 154 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 154 L C 2.259 179.185 176.870 0.094 0.000 1.072 154 L CA 2.406 57.289 54.840 0.070 0.000 0.755 154 L CB -1.056 41.063 42.059 0.101 0.000 0.889 154 L HN 0.220 nan 8.230 nan 0.000 0.432 155 A N -1.824 121.046 122.820 0.082 0.000 1.883 155 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 155 A C 2.536 180.161 177.584 0.068 0.000 1.186 155 A CA 2.168 54.252 52.037 0.079 0.000 0.624 155 A CB -1.284 17.746 19.000 0.051 0.000 0.822 155 A HN 0.528 nan 8.150 nan 0.000 0.444 156 S N -0.558 115.180 115.700 0.063 0.000 2.382 156 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 156 S C 1.639 176.300 174.600 0.101 0.000 1.027 156 S CA 1.690 59.952 58.200 0.102 0.000 0.991 156 S CB -0.528 62.786 63.200 0.190 0.000 0.823 156 S HN 0.566 nan 8.310 nan 0.000 0.469 157 D N 1.243 121.700 120.400 0.096 0.000 2.117 157 D HA 0.057 4.697 4.640 -0.000 0.000 0.198 157 D C 2.217 178.585 176.300 0.113 0.000 0.982 157 D CA 1.233 55.297 54.000 0.105 0.000 0.828 157 D CB -0.637 40.214 40.800 0.085 0.000 0.967 157 D HN 0.452 nan 8.370 nan 0.000 0.464 158 A N 1.086 123.971 122.820 0.107 0.000 1.902 158 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 158 A C 2.141 179.766 177.584 0.069 0.000 1.181 158 A CA 0.915 53.014 52.037 0.103 0.000 0.623 158 A CB -0.517 18.550 19.000 0.112 0.000 0.818 158 A HN 0.128 nan 8.150 nan 0.000 0.443 159 I N 0.087 120.686 120.570 0.048 0.000 2.226 159 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 159 I C 2.571 178.653 176.117 -0.057 0.000 1.100 159 I CA 1.425 62.727 61.300 0.002 0.000 1.374 159 I CB -1.679 36.322 38.000 0.001 0.000 1.057 159 I HN 0.491 nan 8.210 nan 0.000 0.413 160 Q N 0.575 120.355 119.800 -0.033 0.000 2.084 160 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 160 Q C 2.428 178.407 176.000 -0.035 0.000 0.978 160 Q CA 1.800 57.531 55.803 -0.120 0.000 0.844 160 Q CB -0.245 28.579 28.738 0.144 0.000 0.898 160 Q HN 0.544 nan 8.270 nan 0.000 0.426 161 A N 1.103 123.984 122.820 0.103 0.000 1.948 161 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 161 A C 2.223 179.854 177.584 0.077 0.000 1.177 161 A CA 1.902 54.025 52.037 0.143 0.000 0.636 161 A CB -1.155 17.918 19.000 0.122 0.000 0.815 161 A HN 0.500 nan 8.150 nan 0.000 0.449 162 G N -0.169 108.632 108.800 0.003 0.000 2.424 162 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 162 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 162 G C 1.528 176.373 174.900 -0.092 0.000 1.202 162 G CA 0.914 45.999 45.100 -0.025 0.000 0.793 162 G HN 0.453 nan 8.290 nan 0.000 0.534 163 I N -0.425 119.996 120.570 -0.248 0.000 2.145 163 I HA -0.293 3.877 4.170 -0.000 0.000 0.244 163 I C 2.654 178.570 176.117 -0.334 0.000 1.075 163 I CA 1.598 62.642 61.300 -0.427 0.000 1.332 163 I CB -0.325 37.184 38.000 -0.819 0.000 1.033 163 I HN 0.358 nan 8.210 nan 0.000 0.410 164 W N 0.562 121.877 121.300 0.024 0.000 2.453 164 W HA -0.056 4.604 4.660 -0.000 0.000 0.289 164 W C 2.239 178.770 176.519 0.020 0.000 1.215 164 W CA 0.344 57.701 57.345 0.021 0.000 1.297 164 W CB -0.457 29.015 29.460 0.020 0.000 1.113 164 W HN 0.080 nan 8.180 nan 0.000 0.551 165 N N -0.778 118.051 118.700 0.215 0.000 2.356 165 N HA -0.039 4.700 4.740 -0.000 0.000 0.178 165 N C -0.388 175.171 175.510 0.081 0.000 1.075 165 N CA 0.399 53.531 53.050 0.137 0.000 0.889 165 N CB 0.130 38.689 38.487 0.120 0.000 0.999 165 N HN -0.103 nan 8.380 nan 0.000 0.464 166 D N 0.065 120.497 120.400 0.053 0.000 2.303 166 D HA 0.195 4.835 4.640 -0.000 0.000 0.236 166 D C 0.784 177.097 176.300 0.020 0.000 1.068 166 D CA -0.369 53.648 54.000 0.028 0.000 0.830 166 D CB 1.085 41.891 40.800 0.011 0.000 1.109 166 D HN -0.073 nan 8.370 nan 0.000 0.496 167 L N 2.939 124.177 121.223 0.024 0.000 2.191 167 L HA 0.062 4.402 4.340 -0.000 0.000 0.212 167 L C 2.160 179.035 176.870 0.009 0.000 1.103 167 L CA 1.082 55.935 54.840 0.022 0.000 0.769 167 L CB -0.154 41.920 42.059 0.024 0.000 0.908 167 L HN 0.585 nan 8.230 nan 0.000 0.438 168 G N -1.242 107.560 108.800 0.003 0.000 2.813 168 G HA2 0.003 3.963 3.960 -0.000 0.000 0.209 168 G HA3 0.003 3.963 3.960 -0.000 0.000 0.209 168 G C 0.488 175.381 174.900 -0.011 0.000 1.150 168 G CA 0.043 45.142 45.100 -0.002 0.000 0.785 168 G HN 0.269 nan 8.290 nan 0.000 0.535 169 S N -1.270 114.416 115.700 -0.023 0.000 2.566 169 S HA 0.853 5.323 4.470 -0.000 0.000 0.298 169 S C 0.142 174.693 174.600 -0.082 0.000 1.083 169 S CA -0.033 58.137 58.200 -0.050 0.000 0.978 169 S CB 2.285 65.450 63.200 -0.059 0.000 1.073 169 S HN 0.707 nan 8.310 nan 0.000 0.491 170 G N -0.098 108.633 108.800 -0.115 0.000 2.321 170 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 170 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 170 G C -0.394 174.410 174.900 -0.159 0.000 1.287 170 G CA 0.205 45.207 45.100 -0.165 0.000 0.846 170 G HN 1.034 nan 8.290 nan 0.000 0.508 171 S N -1.025 114.580 115.700 -0.158 0.000 4.141 171 S HA -0.237 4.233 4.470 -0.000 0.000 0.622 171 S C 0.719 175.241 174.600 -0.130 0.000 1.894 171 S CA 1.485 59.620 58.200 -0.109 0.000 4.238 171 S CB -1.557 61.609 63.200 -0.057 0.000 0.205 171 S HN 1.111 nan 8.310 nan 0.000 0.486 172 N N 0.326 118.976 118.700 -0.083 0.000 2.502 172 N HA 0.627 5.367 4.740 -0.000 0.000 0.280 172 N C -1.293 174.183 175.510 -0.057 0.000 1.223 172 N CA -0.661 52.350 53.050 -0.064 0.000 0.966 172 N CB 0.972 39.439 38.487 -0.033 0.000 1.203 172 N HN 0.304 nan 8.380 nan 0.000 0.565 173 V N 0.991 120.894 119.914 -0.018 0.000 2.409 173 V HA 0.278 4.398 4.120 -0.000 0.000 0.291 173 V C -1.037 175.093 176.094 0.061 0.000 1.020 173 V CA -0.655 61.660 62.300 0.024 0.000 0.848 173 V CB 1.324 33.190 31.823 0.072 0.000 0.990 173 V HN 0.590 nan 8.190 nan 0.000 0.430 174 D N 3.352 123.776 120.400 0.039 0.000 2.217 174 D HA 0.680 5.320 4.640 -0.000 0.000 0.243 174 D C -0.474 175.834 176.300 0.014 0.000 1.054 174 D CA -0.010 54.006 54.000 0.026 0.000 0.838 174 D CB 2.340 43.175 40.800 0.059 0.000 1.162 174 D HN 0.268 nan 8.370 nan 0.000 0.472 175 V N 0.970 120.851 119.914 -0.055 0.000 3.001 175 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 175 V C -0.604 175.422 176.094 -0.114 0.000 1.099 175 V CA -0.791 61.434 62.300 -0.125 0.000 0.989 175 V CB 2.564 34.175 31.823 -0.353 0.000 1.040 175 V HN 0.754 nan 8.190 nan 0.000 0.434 176 C N 2.992 122.215 119.300 -0.129 0.000 2.607 176 C HA 0.737 5.197 4.460 -0.000 0.000 0.350 176 C C -0.936 173.939 174.990 -0.191 0.000 1.101 176 C CA -0.233 58.653 59.018 -0.218 0.000 1.282 176 C CB 0.427 27.952 27.740 -0.358 0.000 1.825 176 C HN 0.705 nan 8.230 nan 0.000 0.460 177 V N 7.611 127.412 119.914 -0.188 0.000 2.394 177 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 177 V C 0.061 176.131 176.094 -0.040 0.000 1.031 177 V CA -0.175 62.082 62.300 -0.072 0.000 0.881 177 V CB 1.549 33.322 31.823 -0.084 0.000 0.982 177 V HN 0.903 nan 8.190 nan 0.000 0.451 178 M N 4.365 124.002 119.600 0.062 0.000 2.006 178 M HA 0.425 4.905 4.480 -0.000 0.000 0.314 178 M C -0.361 176.001 176.300 0.105 0.000 0.926 178 M CA -0.036 55.298 55.300 0.058 0.000 0.906 178 M CB 1.442 34.073 32.600 0.052 0.000 1.422 178 M HN 0.668 nan 8.290 nan 0.000 0.397 179 E N 2.229 122.507 120.200 0.131 0.000 2.216 179 E HA 0.313 4.663 4.350 -0.000 0.000 0.279 179 E C 0.662 177.292 176.600 0.049 0.000 0.997 179 E CA -0.316 56.171 56.400 0.145 0.000 0.817 179 E CB 1.247 31.085 29.700 0.231 0.000 1.096 179 E HN 0.710 nan 8.360 nan 0.000 0.393 180 I N 3.287 123.849 120.570 -0.014 0.000 2.290 180 I HA -0.311 3.859 4.170 -0.000 0.000 0.253 180 I C 1.686 177.814 176.117 0.020 0.000 1.112 180 I CA 1.787 63.078 61.300 -0.015 0.000 1.377 180 I CB -0.102 37.869 38.000 -0.049 0.000 1.060 180 I HN 0.728 nan 8.210 nan 0.000 0.428 181 G N -0.028 108.793 108.800 0.036 0.000 2.651 181 G HA2 0.058 4.018 3.960 -0.000 0.000 0.207 181 G HA3 0.058 4.018 3.960 -0.000 0.000 0.207 181 G C 0.892 175.818 174.900 0.043 0.000 1.131 181 G CA -0.187 44.935 45.100 0.037 0.000 0.816 181 G HN 0.209 nan 8.290 nan 0.000 0.534 182 K N 0.548 120.978 120.400 0.050 0.000 2.520 182 K HA 0.348 4.668 4.320 -0.000 0.000 0.256 182 K C -0.938 175.695 176.600 0.054 0.000 1.033 182 K CA -0.830 55.486 56.287 0.048 0.000 1.007 182 K CB 0.504 33.030 32.500 0.045 0.000 1.330 182 K HN -0.115 nan 8.250 nan 0.000 0.507 183 D N 0.420 120.851 120.400 0.052 0.000 2.362 183 D HA 0.169 4.809 4.640 -0.000 0.000 0.242 183 D C -0.464 175.868 176.300 0.053 0.000 1.132 183 D CA 0.045 54.083 54.000 0.064 0.000 0.907 183 D CB 0.884 41.721 40.800 0.062 0.000 1.195 183 D HN 0.525 nan 8.370 nan 0.000 0.429 184 A N 1.706 124.567 122.820 0.068 0.000 2.440 184 A HA 0.314 4.634 4.320 -0.000 0.000 0.251 184 A C 0.122 177.666 177.584 -0.067 0.000 1.089 184 A CA -0.362 51.672 52.037 -0.005 0.000 0.779 184 A CB -0.021 18.989 19.000 0.018 0.000 1.022 184 A HN 0.558 nan 8.150 nan 0.000 0.492 185 E N 2.290 122.416 120.200 -0.124 0.000 2.114 185 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 185 E C -1.355 175.131 176.600 -0.190 0.000 0.896 185 E CA -0.647 55.686 56.400 -0.113 0.000 0.750 185 E CB 0.990 30.650 29.700 -0.067 0.000 1.121 185 E HN 0.539 nan 8.360 nan 0.000 0.413 186 Y N 5.166 125.242 120.300 -0.373 0.000 2.365 186 Y HA 0.340 4.890 4.550 -0.000 0.000 0.340 186 Y C -1.190 174.592 175.900 -0.197 0.000 1.016 186 Y CA -0.773 57.063 58.100 -0.439 0.000 1.196 186 Y CB 0.383 38.557 38.460 -0.476 0.000 1.167 186 Y HN 0.610 nan 8.280 nan 0.000 0.509 190 N N 2.973 121.614 118.700 -0.098 0.000 2.738 190 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 190 N C 0.138 175.644 175.510 -0.007 0.000 1.047 190 N CA 1.242 54.269 53.050 -0.038 0.000 0.707 190 N CB -1.574 36.886 38.487 -0.045 0.000 0.937 190 N HN 0.730 nan 8.380 nan 0.000 0.545 191 Y N -0.104 120.129 120.300 -0.111 0.000 2.207 191 Y HA -0.024 4.526 4.550 -0.000 0.000 0.287 191 Y C 0.588 176.453 175.900 -0.058 0.000 1.156 191 Y CA 1.329 59.375 58.100 -0.091 0.000 1.182 191 Y CB 0.313 38.720 38.460 -0.088 0.000 0.979 191 Y HN 0.313 nan 8.280 nan 0.000 0.521 192 L N 0.543 121.720 121.223 -0.077 0.000 2.408 192 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 192 L C -0.588 176.246 176.870 -0.060 0.000 0.986 192 L CA -0.531 54.229 54.840 -0.133 0.000 0.820 192 L CB 2.238 44.260 42.059 -0.063 0.000 1.303 192 L HN 0.013 nan 8.230 nan 0.000 0.411 193 T N -2.019 112.503 114.554 -0.054 0.000 3.542 193 T HA 0.287 4.637 4.350 -0.000 0.000 0.276 193 T C -1.905 172.803 174.700 0.014 0.000 1.412 193 T CA -0.965 61.121 62.100 -0.023 0.000 1.664 193 T CB 0.582 69.433 68.868 -0.028 0.000 0.863 193 T HN 0.430 nan 8.240 nan 0.000 0.661 194 P HA 0.240 nan 4.420 nan 0.000 0.255 194 P C -0.376 177.056 177.300 0.219 0.000 1.301 194 P CA -0.135 63.065 63.100 0.166 0.000 0.817 194 P CB 0.125 32.013 31.700 0.314 0.000 1.259 195 N N 0.244 119.013 118.700 0.115 0.000 2.642 195 N HA 0.134 4.874 4.740 -0.000 0.000 0.308 195 N C -0.656 174.893 175.510 0.066 0.000 1.914 195 N CA -0.197 52.923 53.050 0.116 0.000 0.893 195 N CB 1.614 40.146 38.487 0.074 0.000 1.322 195 N HN -0.083 nan 8.380 nan 0.000 0.490 196 V N 1.055 121.003 119.914 0.057 0.000 2.555 196 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 196 V C 1.221 177.338 176.094 0.039 0.000 1.044 196 V CA -0.444 61.878 62.300 0.036 0.000 1.026 196 V CB 1.294 33.133 31.823 0.025 0.000 0.981 196 V HN 0.207 nan 8.190 nan 0.000 0.480 197 R N 4.000 124.520 120.500 0.033 0.000 2.489 197 R HA 0.095 4.435 4.340 -0.000 0.000 0.287 197 R C 0.626 176.943 176.300 0.028 0.000 1.053 197 R CA -0.135 55.984 56.100 0.033 0.000 1.036 197 R CB 0.538 30.856 30.300 0.030 0.000 0.966 197 R HN 0.985 nan 8.270 nan 0.000 0.432 198 E N 2.655 122.872 120.200 0.028 0.000 2.418 198 E HA -0.070 4.280 4.350 -0.000 0.000 0.261 198 E C -0.637 175.976 176.600 0.022 0.000 1.070 198 E CA -0.282 56.132 56.400 0.022 0.000 0.931 198 E CB 0.599 30.311 29.700 0.020 0.000 0.954 198 E HN 0.490 nan 8.360 nan 0.000 0.439 199 E N 2.163 122.373 120.200 0.016 0.000 2.480 199 E HA -0.057 4.293 4.350 -0.000 0.000 0.258 199 E C -0.405 176.208 176.600 0.022 0.000 0.984 199 E CA -0.044 56.365 56.400 0.015 0.000 0.930 199 E CB 0.592 30.296 29.700 0.006 0.000 0.936 199 E HN 0.294 nan 8.360 nan 0.000 0.466 200 K N 3.271 123.691 120.400 0.033 0.000 2.469 200 K HA -0.120 4.200 4.320 -0.000 0.000 0.274 200 K C 0.839 177.459 176.600 0.033 0.000 0.983 200 K CA 0.051 56.372 56.287 0.056 0.000 0.974 200 K CB 0.561 33.120 32.500 0.098 0.000 0.913 200 K HN 0.526 nan 8.250 nan 0.000 0.493 201 Q N 1.734 121.562 119.800 0.047 0.000 2.226 201 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 201 Q C -0.042 175.931 176.000 -0.044 0.000 0.975 201 Q CA 1.600 57.412 55.803 0.014 0.000 0.866 201 Q CB 0.206 28.967 28.738 0.039 0.000 0.915 201 Q HN 0.436 nan 8.270 nan 0.000 0.440 202 K N -1.733 118.611 120.400 -0.093 0.000 2.548 202 K HA 0.405 4.725 4.320 -0.000 0.000 0.282 202 K C -1.545 174.792 176.600 -0.438 0.000 1.006 202 K CA -0.574 55.532 56.287 -0.300 0.000 0.892 202 K CB 1.627 33.860 32.500 -0.445 0.000 1.499 202 K HN -0.076 nan 8.250 nan 0.000 0.433 203 S N 0.891 116.303 115.700 -0.480 0.000 2.525 203 S HA 0.403 4.873 4.470 -0.000 0.000 0.290 203 S C -0.621 173.579 174.600 -0.665 0.000 1.152 203 S CA -0.432 57.539 58.200 -0.381 0.000 1.072 203 S CB 0.434 63.511 63.200 -0.205 0.000 1.027 203 S HN 0.554 nan 8.310 nan 0.000 0.500 204 Y N 2.115 122.306 120.300 -0.181 0.000 2.607 204 Y HA 0.378 4.928 4.550 -0.000 0.000 0.266 204 Y C 0.932 176.520 175.900 -0.519 0.000 1.178 204 Y CA -0.438 57.449 58.100 -0.354 0.000 1.226 204 Y CB 0.141 38.416 38.460 -0.309 0.000 1.144 204 Y HN 0.559 nan 8.280 nan 0.000 0.528 205 K N 1.396 121.665 120.400 -0.218 0.000 2.437 205 K HA 0.023 4.343 4.320 -0.000 0.000 0.277 205 K C -0.824 175.680 176.600 -0.161 0.000 1.073 205 K CA 0.095 56.315 56.287 -0.111 0.000 1.105 205 K CB 0.019 32.485 32.500 -0.056 0.000 0.881 205 K HN 0.030 nan 8.250 nan 0.000 0.475 206 F N 5.729 125.705 119.950 0.042 0.000 2.389 206 F HA 0.233 4.760 4.527 -0.000 0.000 0.337 206 F C -1.239 174.573 175.800 0.020 0.000 1.112 206 F CA -1.878 56.143 58.000 0.035 0.000 1.192 206 F CB 0.329 39.353 39.000 0.039 0.000 1.185 206 F HN 0.503 nan 8.300 nan 0.000 0.552 207 P HA 0.163 nan 4.420 nan 0.000 0.276 207 P C -0.738 176.632 177.300 0.118 0.000 1.243 207 P CA -0.401 62.771 63.100 0.120 0.000 0.768 207 P CB 0.596 32.350 31.700 0.090 0.000 0.856 208 R N 1.647 122.196 120.500 0.082 0.000 2.638 208 R HA 0.250 4.590 4.340 -0.000 0.000 0.268 208 R C 1.388 177.712 176.300 0.041 0.000 1.006 208 R CA 0.972 57.108 56.100 0.059 0.000 1.088 208 R CB -0.490 29.835 30.300 0.042 0.000 0.950 208 R HN 0.873 nan 8.270 nan 0.000 0.419 209 G N 1.224 110.038 108.800 0.023 0.000 2.194 209 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 209 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 209 G C 0.955 175.856 174.900 0.001 0.000 0.987 209 G CA 0.400 45.506 45.100 0.010 0.000 0.635 209 G HN 0.600 nan 8.290 nan 0.000 0.520 210 T N 1.191 115.746 114.554 0.003 0.000 2.720 210 T HA 0.039 4.389 4.350 -0.000 0.000 0.268 210 T C 1.416 176.070 174.700 -0.077 0.000 1.037 210 T CA 1.839 63.926 62.100 -0.021 0.000 1.144 210 T CB -0.164 68.691 68.868 -0.022 0.000 0.864 210 T HN 0.515 nan 8.240 nan 0.000 0.444 211 T N 2.576 117.070 114.554 -0.100 0.000 2.780 211 T HA 0.570 4.920 4.350 -0.000 0.000 0.294 211 T C -0.003 174.662 174.700 -0.059 0.000 0.949 211 T CA -0.651 61.386 62.100 -0.104 0.000 1.074 211 T CB 1.102 69.897 68.868 -0.121 0.000 0.910 211 T HN 0.270 nan 8.240 nan 0.000 0.501 212 A N 3.900 126.690 122.820 -0.051 0.000 2.396 212 A HA 0.506 4.826 4.320 -0.000 0.000 0.279 212 A C 0.123 177.690 177.584 -0.029 0.000 1.165 212 A CA -0.492 51.526 52.037 -0.032 0.000 0.824 212 A CB -0.029 18.955 19.000 -0.027 0.000 1.100 212 A HN 0.700 nan 8.150 nan 0.000 0.516 213 V N 5.021 124.922 119.914 -0.022 0.000 2.394 213 V HA 0.177 4.297 4.120 -0.000 0.000 0.282 213 V C 1.141 177.227 176.094 -0.013 0.000 1.031 213 V CA -0.239 62.050 62.300 -0.018 0.000 0.881 213 V CB 1.342 33.156 31.823 -0.015 0.000 0.982 213 V HN 0.943 nan 8.190 nan 0.000 0.451 214 L N 2.986 124.202 121.223 -0.012 0.000 2.209 214 L HA 0.265 4.605 4.340 -0.000 0.000 0.207 214 L C 0.956 177.822 176.870 -0.007 0.000 1.094 214 L CA 0.978 55.812 54.840 -0.009 0.000 0.790 214 L CB 0.092 42.146 42.059 -0.009 0.000 0.932 214 L HN 0.667 nan 8.230 nan 0.000 0.447 215 K N -0.268 120.127 120.400 -0.007 0.000 2.597 215 K HA 0.304 4.624 4.320 -0.000 0.000 0.282 215 K C -1.540 175.057 176.600 -0.005 0.000 0.975 215 K CA -0.583 55.701 56.287 -0.005 0.000 0.867 215 K CB 2.436 34.933 32.500 -0.005 0.000 1.465 215 K HN -0.127 nan 8.250 nan 0.000 0.417 216 E N 0.831 121.028 120.200 -0.004 0.000 2.416 216 E HA 0.656 5.006 4.350 -0.000 0.000 0.273 216 E C -1.916 174.683 176.600 -0.002 0.000 0.935 216 E CA -0.711 55.687 56.400 -0.003 0.000 0.784 216 E CB 2.001 31.700 29.700 -0.002 0.000 1.301 216 E HN 0.724 nan 8.360 nan 0.000 0.454 217 S N 1.366 117.066 115.700 -0.001 0.000 2.622 217 S HA 0.359 4.829 4.470 -0.000 0.000 0.275 217 S C -1.243 173.357 174.600 0.001 0.000 1.112 217 S CA -0.986 57.214 58.200 -0.000 0.000 0.837 217 S CB 0.322 63.522 63.200 -0.000 0.000 1.082 217 S HN 0.399 nan 8.310 nan 0.000 0.456 218 I N 1.824 122.395 120.570 0.001 0.000 2.440 218 I HA 0.495 4.665 4.170 -0.000 0.000 0.294 218 I C -0.154 175.964 176.117 0.002 0.000 0.995 218 I CA -0.742 60.559 61.300 0.002 0.000 1.306 218 I CB 1.532 39.533 38.000 0.002 0.000 1.407 218 I HN 0.630 nan 8.210 nan 0.000 0.501 219 V N 5.113 125.029 119.914 0.002 0.000 2.435 219 V HA 0.250 4.370 4.120 -0.000 0.000 0.290 219 V C 0.176 176.271 176.094 0.002 0.000 1.030 219 V CA -0.858 61.443 62.300 0.002 0.000 0.881 219 V CB 1.704 33.528 31.823 0.002 0.000 0.983 219 V HN 0.711 nan 8.190 nan 0.000 0.445 220 N N 4.268 122.969 118.700 0.002 0.000 2.437 220 N HA 0.274 5.014 4.740 -0.000 0.000 0.243 220 N C 0.444 175.956 175.510 0.002 0.000 1.041 220 N CA -0.323 52.728 53.050 0.002 0.000 0.940 220 N CB 0.679 39.167 38.487 0.002 0.000 1.133 220 N HN 0.508 nan 8.380 nan 0.000 0.506 221 I N 1.422 121.994 120.570 0.003 0.000 3.645 221 I HA 0.084 4.254 4.170 -0.000 0.000 0.300 221 I C 0.342 176.461 176.117 0.003 0.000 1.260 221 I CA -0.004 61.298 61.300 0.003 0.000 1.365 221 I CB -1.120 36.883 38.000 0.004 0.000 1.077 221 I HN 0.446 nan 8.210 nan 0.000 0.439 222 C N 2.656 121.958 119.300 0.003 0.000 2.601 222 C HA 0.201 4.660 4.460 -0.000 0.000 0.409 222 C C 0.788 175.779 174.990 0.002 0.000 1.293 222 C CA -0.721 58.298 59.018 0.003 0.000 2.101 222 C CB 0.125 27.867 27.740 0.003 0.000 2.639 222 C HN 0.476 nan 8.230 nan 0.000 0.592 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683