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 3hye_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 0.000 174.686 174.700 -0.023 0.000 1.109 1 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 T N 3.343 117.886 114.554 -0.018 0.000 2.890 2 T HA 0.733 5.083 4.350 -0.000 0.000 0.295 2 T C -0.423 174.280 174.700 0.005 0.000 0.993 2 T CA -0.686 61.408 62.100 -0.010 0.000 0.979 2 T CB 0.357 69.213 68.868 -0.021 0.000 0.967 2 T HN 0.690 nan 8.240 nan 0.000 0.441 3 I N 0.896 121.478 120.570 0.021 0.000 2.647 3 I HA 0.949 5.119 4.170 -0.000 0.000 0.295 3 I C -0.660 175.490 176.117 0.055 0.000 1.078 3 I CA -1.461 59.863 61.300 0.040 0.000 1.048 3 I CB 2.144 40.175 38.000 0.052 0.000 1.239 3 I HN 0.468 nan 8.210 nan 0.000 0.421 4 V N 1.198 121.152 119.914 0.066 0.000 3.159 4 V HA 1.049 5.169 4.120 -0.000 0.000 0.308 4 V C -0.404 175.747 176.094 0.096 0.000 1.190 4 V CA -0.317 62.034 62.300 0.085 0.000 1.037 4 V CB 1.588 33.468 31.823 0.096 0.000 1.060 4 V HN 1.163 nan 8.190 nan 0.000 0.437 5 G N 0.469 109.336 108.800 0.111 0.000 2.662 5 G HA2 0.684 4.644 3.960 -0.000 0.000 0.302 5 G HA3 0.684 4.644 3.960 -0.000 0.000 0.302 5 G C -1.630 173.365 174.900 0.158 0.000 1.389 5 G CA -0.696 44.472 45.100 0.114 0.000 0.998 5 G HN 1.274 nan 8.290 nan 0.000 0.502 6 V N 2.619 122.646 119.914 0.189 0.000 2.612 6 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 6 V C -0.379 175.896 176.094 0.301 0.000 1.059 6 V CA -1.231 61.241 62.300 0.287 0.000 0.886 6 V CB 1.912 33.919 31.823 0.307 0.000 1.007 6 V HN 0.661 nan 8.190 nan 0.000 0.426 7 K N 4.088 124.693 120.400 0.342 0.000 2.218 7 K HA 0.620 4.940 4.320 -0.000 0.000 0.276 7 K C -0.708 176.092 176.600 0.332 0.000 1.022 7 K CA -0.056 56.382 56.287 0.252 0.000 0.946 7 K CB 1.586 34.276 32.500 0.316 0.000 1.000 7 K HN 0.645 nan 8.250 nan 0.000 0.468 8 F N -0.969 119.053 119.950 0.119 0.000 2.640 8 F HA 0.278 4.805 4.527 -0.000 0.000 0.324 8 F C 0.193 176.008 175.800 0.026 0.000 1.077 8 F CA -1.714 56.317 58.000 0.051 0.000 0.965 8 F CB 0.032 39.041 39.000 0.015 0.000 1.351 8 F HN 0.465 nan 8.300 nan 0.000 0.487 9 N N -0.250 118.583 118.700 0.222 0.000 2.607 9 N HA -0.040 4.700 4.740 -0.000 0.000 0.306 9 N C -2.508 172.989 175.510 -0.022 0.000 1.163 9 N CA -0.589 52.511 53.050 0.084 0.000 1.161 9 N CB -1.375 37.177 38.487 0.107 0.000 1.399 9 N HN 0.434 nan 8.380 nan 0.000 0.525 10 P HA 0.024 nan 4.420 nan 0.000 0.218 10 P C 0.560 177.913 177.300 0.089 0.000 1.473 10 P CA 0.390 63.538 63.100 0.079 0.000 0.957 10 P CB -0.257 31.483 31.700 0.067 0.000 1.772 11 G N -1.005 107.085 108.800 -1.183 0.000 3.257 11 G HA2 0.637 4.597 3.960 -0.000 0.000 0.205 11 G HA3 0.637 4.597 3.960 -0.000 0.000 0.205 11 G C -1.280 172.997 174.900 -1.039 0.000 1.234 11 G CA -0.435 44.021 45.100 -1.074 0.000 0.918 11 G HN 0.188 nan 8.290 nan 0.000 0.602 12 V N -1.327 118.300 119.914 -0.477 0.000 3.048 12 V HA 0.708 4.828 4.120 -0.000 0.000 0.303 12 V C -1.471 174.735 176.094 0.187 0.000 1.214 12 V CA -0.662 61.595 62.300 -0.073 0.000 0.984 12 V CB 1.875 33.664 31.823 -0.057 0.000 1.054 12 V HN 1.093 nan 8.190 nan 0.000 0.430 13 V N 7.341 127.393 119.914 0.230 0.000 2.735 13 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 13 V C -0.758 175.399 176.094 0.105 0.000 1.061 13 V CA -0.340 62.055 62.300 0.157 0.000 0.913 13 V CB 1.843 33.748 31.823 0.136 0.000 1.005 13 V HN 1.029 nan 8.190 nan 0.000 0.428 14 I N 3.982 124.591 120.570 0.065 0.000 2.785 14 I HA 1.050 5.220 4.170 -0.000 0.000 0.302 14 I C -0.491 175.651 176.117 0.041 0.000 1.069 14 I CA -0.710 60.635 61.300 0.075 0.000 1.045 14 I CB 2.057 40.123 38.000 0.111 0.000 1.236 14 I HN 0.874 nan 8.210 nan 0.000 0.429 15 A N 3.366 126.214 122.820 0.046 0.000 2.593 15 A HA 1.034 5.354 4.320 -0.000 0.000 0.290 15 A C -1.186 176.420 177.584 0.036 0.000 1.126 15 A CA -0.250 51.801 52.037 0.024 0.000 0.695 15 A CB 1.754 20.753 19.000 -0.001 0.000 1.290 15 A HN 1.709 nan 8.150 nan 0.000 0.414 16 A N 0.419 123.254 122.820 0.024 0.000 2.608 16 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 16 A C -1.135 176.447 177.584 -0.004 0.000 1.066 16 A CA -0.056 51.990 52.037 0.016 0.000 0.676 16 A CB 0.802 19.817 19.000 0.025 0.000 1.277 16 A HN 1.195 nan 8.150 nan 0.000 0.413 17 D N -0.440 119.947 120.400 -0.022 0.000 2.433 17 D HA 0.374 5.014 4.640 -0.000 0.000 0.255 17 D C 0.620 176.904 176.300 -0.028 0.000 1.226 17 D CA 0.578 54.549 54.000 -0.048 0.000 1.015 17 D CB 0.971 41.725 40.800 -0.076 0.000 1.091 17 D HN 0.731 nan 8.370 nan 0.000 0.527 18 T N -3.619 110.914 114.554 -0.036 0.000 3.252 18 T HA 0.171 4.521 4.350 -0.000 0.000 0.286 18 T C 0.629 175.322 174.700 -0.012 0.000 1.013 18 T CA -0.715 61.377 62.100 -0.014 0.000 0.914 18 T CB -0.000 68.863 68.868 -0.008 0.000 1.131 18 T HN 0.451 nan 8.240 nan 0.000 0.529 19 R N 1.108 121.595 120.500 -0.021 0.000 2.349 19 R HA 0.595 4.935 4.340 -0.000 0.000 0.299 19 R C -0.927 175.372 176.300 -0.002 0.000 1.027 19 R CA -0.268 55.824 56.100 -0.014 0.000 0.958 19 R CB 0.896 31.182 30.300 -0.025 0.000 1.047 19 R HN 0.170 nan 8.270 nan 0.000 0.468 20 S N 2.440 118.144 115.700 0.006 0.000 2.519 20 S HA 0.392 4.862 4.470 -0.000 0.000 0.309 20 S C -0.868 173.737 174.600 0.010 0.000 1.100 20 S CA -0.566 57.641 58.200 0.013 0.000 1.059 20 S CB 1.244 64.456 63.200 0.020 0.000 1.008 20 S HN 0.726 nan 8.310 nan 0.000 0.478 21 T N 2.156 116.715 114.554 0.009 0.000 2.932 21 T HA 0.611 4.961 4.350 -0.000 0.000 0.289 21 T C -1.082 173.624 174.700 0.009 0.000 1.039 21 T CA -0.874 61.230 62.100 0.007 0.000 1.024 21 T CB 1.504 70.374 68.868 0.004 0.000 1.090 21 T HN 0.590 nan 8.240 nan 0.000 0.496 22 Q N 1.661 121.466 119.800 0.008 0.000 2.558 22 Q HA 0.507 4.847 4.340 -0.000 0.000 0.252 22 Q C 0.766 176.771 176.000 0.007 0.000 1.015 22 Q CA -0.724 55.084 55.803 0.008 0.000 0.720 22 Q CB 1.186 29.929 28.738 0.008 0.000 1.215 22 Q HN 1.318 nan 8.270 nan 0.000 0.500 23 G N 3.849 112.653 108.800 0.006 0.000 2.556 23 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.283 23 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.283 23 G C -1.726 173.177 174.900 0.005 0.000 1.177 23 G CA 0.037 45.141 45.100 0.006 0.000 0.978 23 G HN 0.545 nan 8.290 nan 0.000 0.554 24 P HA 0.352 nan 4.420 nan 0.000 0.255 24 P C 0.201 177.505 177.300 0.008 0.000 1.248 24 P CA 0.250 63.354 63.100 0.007 0.000 0.807 24 P CB 0.160 31.865 31.700 0.007 0.000 1.150 25 I N 0.265 120.840 120.570 0.007 0.000 2.392 25 I HA 0.090 4.260 4.170 -0.000 0.000 0.295 25 I C 0.321 176.443 176.117 0.008 0.000 0.985 25 I CA -0.902 60.402 61.300 0.007 0.000 1.221 25 I CB 1.971 39.974 38.000 0.007 0.000 1.366 25 I HN -0.339 nan 8.210 nan 0.000 0.467 26 V N 6.904 126.823 119.914 0.008 0.000 2.387 26 V HA 0.209 4.329 4.120 -0.000 0.000 0.260 26 V C 1.175 177.274 176.094 0.009 0.000 1.054 26 V CA 0.118 62.423 62.300 0.008 0.000 0.967 26 V CB 0.294 32.122 31.823 0.008 0.000 1.036 26 V HN 1.002 nan 8.190 nan 0.000 0.481 27 A N 3.728 126.554 122.820 0.010 0.000 1.929 27 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 27 A C 0.974 178.566 177.584 0.014 0.000 1.176 27 A CA 1.043 53.087 52.037 0.012 0.000 0.628 27 A CB 0.017 19.024 19.000 0.013 0.000 0.816 27 A HN 0.706 nan 8.150 nan 0.000 0.444 28 D N -1.609 118.800 120.400 0.014 0.000 2.788 28 D HA 0.363 5.003 4.640 -0.000 0.000 0.247 28 D C 0.049 176.357 176.300 0.013 0.000 1.236 28 D CA -0.399 53.611 54.000 0.017 0.000 0.898 28 D CB 1.305 42.118 40.800 0.022 0.000 1.401 28 D HN 0.073 nan 8.370 nan 0.000 0.549 29 K N 1.781 122.188 120.400 0.012 0.000 2.426 29 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 29 K C 0.613 177.216 176.600 0.005 0.000 1.028 29 K CA 0.185 56.476 56.287 0.007 0.000 1.047 29 K CB 0.362 32.867 32.500 0.009 0.000 0.821 29 K HN 0.277 nan 8.250 nan 0.000 0.513 30 N N 1.054 119.762 118.700 0.013 0.000 2.636 30 N HA 0.055 4.795 4.740 -0.000 0.000 0.287 30 N C -0.558 174.969 175.510 0.028 0.000 1.817 30 N CA -0.450 52.610 53.050 0.016 0.000 0.842 30 N CB 0.454 38.951 38.487 0.018 0.000 1.353 30 N HN 0.158 nan 8.380 nan 0.000 0.500 31 C N -0.097 119.219 119.300 0.028 0.000 2.563 31 C HA 0.833 5.293 4.460 -0.000 0.000 0.358 31 C C 0.944 175.962 174.990 0.046 0.000 1.336 31 C CA -0.530 58.512 59.018 0.040 0.000 2.454 31 C CB 0.243 28.005 27.740 0.038 0.000 2.448 31 C HN 0.432 nan 8.230 nan 0.000 0.670 32 A N 1.257 124.111 122.820 0.057 0.000 2.267 32 A HA 0.550 4.870 4.320 -0.000 0.000 0.315 32 A C 0.559 178.119 177.584 -0.041 0.000 1.297 32 A CA -0.638 51.434 52.037 0.059 0.000 0.865 32 A CB 0.277 19.348 19.000 0.118 0.000 1.165 32 A HN 0.951 nan 8.150 nan 0.000 0.513 33 K N 1.461 121.821 120.400 -0.066 0.000 2.393 33 K HA 0.154 4.474 4.320 -0.000 0.000 0.193 33 K C -0.458 175.925 176.600 -0.363 0.000 1.026 33 K CA 0.062 56.242 56.287 -0.179 0.000 1.064 33 K CB 0.090 32.567 32.500 -0.039 0.000 0.833 33 K HN 0.456 nan 8.250 nan 0.000 0.521 34 L N 2.409 123.519 121.223 -0.188 0.000 2.260 34 L HA 0.166 4.506 4.340 -0.000 0.000 0.289 34 L C -0.181 176.598 176.870 -0.152 0.000 1.057 34 L CA 0.001 54.827 54.840 -0.024 0.000 0.811 34 L CB 0.264 42.516 42.059 0.321 0.000 1.184 34 L HN 0.114 nan 8.230 nan 0.000 0.429 35 H N 3.134 122.271 119.070 0.111 0.000 2.573 35 H HA 0.462 5.018 4.556 -0.000 0.000 0.351 35 H C -0.410 174.691 175.328 -0.377 0.000 1.163 35 H CA -0.788 55.193 56.048 -0.112 0.000 1.205 35 H CB 1.960 31.664 29.762 -0.097 0.000 1.605 35 H HN 0.417 nan 8.280 nan 0.000 0.525 36 R N 2.224 122.330 120.500 -0.657 0.000 2.294 36 R HA 0.259 4.599 4.340 -0.000 0.000 0.319 36 R C 0.459 176.421 176.300 -0.563 0.000 0.984 36 R CA -0.388 54.982 56.100 -1.217 0.000 0.861 36 R CB 0.536 29.910 30.300 -1.543 0.000 1.104 36 R HN 0.546 nan 8.270 nan 0.000 0.451 37 I N 1.302 121.614 120.570 -0.431 0.000 2.556 37 I HA 0.002 4.172 4.170 -0.000 0.000 0.251 37 I C 0.805 176.797 176.117 -0.209 0.000 1.105 37 I CA 0.773 61.936 61.300 -0.228 0.000 1.436 37 I CB -0.130 37.797 38.000 -0.121 0.000 1.139 37 I HN 0.660 nan 8.210 nan 0.000 0.438 38 S N -0.736 114.837 115.700 -0.212 0.000 2.720 38 S HA 0.442 4.912 4.470 -0.000 0.000 0.287 38 S C -2.345 172.190 174.600 -0.108 0.000 1.168 38 S CA -1.049 57.079 58.200 -0.119 0.000 0.832 38 S CB 1.613 64.794 63.200 -0.032 0.000 1.166 38 S HN -0.250 nan 8.310 nan 0.000 0.493 39 P HA -0.065 nan 4.420 nan 0.000 0.216 39 P C 0.401 177.890 177.300 0.315 0.000 1.154 39 P CA 1.565 64.745 63.100 0.132 0.000 0.865 39 P CB 0.007 31.776 31.700 0.115 0.000 0.789 40 K N -1.453 119.088 120.400 0.236 0.000 2.514 40 K HA 0.288 4.608 4.320 -0.000 0.000 0.207 40 K C -0.066 176.721 176.600 0.312 0.000 1.035 40 K CA -0.079 56.387 56.287 0.298 0.000 1.113 40 K CB 0.431 33.042 32.500 0.186 0.000 0.846 40 K HN 0.160 nan 8.250 nan 0.000 0.491 41 I N 1.054 121.788 120.570 0.274 0.000 2.493 41 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 41 I C -1.137 175.078 176.117 0.163 0.000 1.045 41 I CA -0.775 60.655 61.300 0.217 0.000 1.106 41 I CB 0.796 38.854 38.000 0.097 0.000 1.216 41 I HN -0.033 nan 8.210 nan 0.000 0.459 42 W N 5.208 126.542 121.300 0.057 0.000 2.578 42 W HA 0.683 5.343 4.660 -0.000 0.000 0.353 42 W C -0.233 176.329 176.519 0.071 0.000 1.088 42 W CA -0.650 56.726 57.345 0.051 0.000 1.235 42 W CB 1.422 30.908 29.460 0.042 0.000 1.362 42 W HN 0.297 nan 8.180 nan 0.000 0.592 43 C N 1.963 121.427 119.300 0.273 0.000 2.626 43 C HA 0.888 5.348 4.460 -0.000 0.000 0.310 43 C C -0.349 174.768 174.990 0.211 0.000 1.191 43 C CA -0.533 58.614 59.018 0.216 0.000 1.517 43 C CB -0.055 27.784 27.740 0.164 0.000 2.102 43 C HN 0.700 nan 8.230 nan 0.000 0.479 44 A N 3.247 126.171 122.820 0.174 0.000 2.304 44 A HA 0.832 5.152 4.320 -0.000 0.000 0.323 44 A C 0.023 177.693 177.584 0.144 0.000 1.195 44 A CA -0.047 52.063 52.037 0.123 0.000 0.826 44 A CB 0.776 19.840 19.000 0.108 0.000 1.184 44 A HN 1.393 nan 8.150 nan 0.000 0.496 45 G N 0.403 109.288 108.800 0.141 0.000 2.452 45 G HA2 0.740 4.700 3.960 -0.000 0.000 0.324 45 G HA3 0.740 4.700 3.960 -0.000 0.000 0.324 45 G C -0.452 174.528 174.900 0.134 0.000 1.214 45 G CA 0.141 45.349 45.100 0.180 0.000 0.947 45 G HN 1.440 nan 8.290 nan 0.000 0.478 46 A N 0.431 123.336 122.820 0.142 0.000 2.479 46 A HA 1.054 5.374 4.320 -0.000 0.000 0.296 46 A C 0.609 178.298 177.584 0.176 0.000 1.121 46 A CA 0.349 52.450 52.037 0.106 0.000 0.743 46 A CB 1.391 20.418 19.000 0.045 0.000 1.323 46 A HN 2.606 nan 8.150 nan 0.000 0.415 47 G N -0.537 108.325 108.800 0.102 0.000 2.516 47 G HA2 0.035 3.995 3.960 -0.000 0.000 0.220 47 G HA3 0.035 3.995 3.960 -0.000 0.000 0.220 47 G C -0.018 174.950 174.900 0.115 0.000 1.165 47 G CA -0.074 45.122 45.100 0.160 0.000 1.013 47 G HN 1.527 nan 8.290 nan 0.000 0.590 48 T N 2.199 116.827 114.554 0.123 0.000 2.743 48 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 48 T C 1.713 176.446 174.700 0.055 0.000 0.908 48 T CA 1.042 63.182 62.100 0.067 0.000 1.092 48 T CB 1.059 69.955 68.868 0.046 0.000 0.882 48 T HN 1.620 nan 8.240 nan 0.000 0.531 49 A N 4.062 126.914 122.820 0.053 0.000 1.903 49 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 49 A C 2.554 180.157 177.584 0.031 0.000 1.191 49 A CA 1.976 54.049 52.037 0.059 0.000 0.638 49 A CB -1.030 18.004 19.000 0.056 0.000 0.823 49 A HN 0.902 nan 8.150 nan 0.000 0.451 50 A N -0.624 122.201 122.820 0.009 0.000 1.972 50 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 50 A C 1.771 179.330 177.584 -0.043 0.000 1.169 50 A CA 1.920 53.947 52.037 -0.017 0.000 0.635 50 A CB -0.482 18.507 19.000 -0.018 0.000 0.810 50 A HN 0.497 nan 8.150 nan 0.000 0.446 51 D N -0.525 119.855 120.400 -0.034 0.000 2.103 51 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 51 D C 2.423 178.682 176.300 -0.069 0.000 0.978 51 D CA 2.131 56.097 54.000 -0.056 0.000 0.829 51 D CB -0.687 40.085 40.800 -0.047 0.000 0.981 51 D HN 0.595 nan 8.370 nan 0.000 0.464 52 T N -0.808 113.725 114.554 -0.035 0.000 2.788 52 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 52 T C 1.869 176.423 174.700 -0.243 0.000 1.044 52 T CA 1.482 63.553 62.100 -0.048 0.000 1.139 52 T CB -0.100 68.828 68.868 0.101 0.000 0.867 52 T HN -0.037 nan 8.240 nan 0.000 0.454 53 E N 2.061 122.113 120.200 -0.248 0.000 2.046 53 E HA 0.143 4.493 4.350 -0.000 0.000 0.190 53 E C 2.342 178.774 176.600 -0.279 0.000 0.982 53 E CA 1.310 57.473 56.400 -0.395 0.000 0.800 53 E CB -0.879 28.721 29.700 -0.166 0.000 0.756 53 E HN 0.589 nan 8.360 nan 0.000 0.449 54 A N 0.208 122.923 122.820 -0.175 0.000 1.898 54 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 54 A C 2.513 179.997 177.584 -0.167 0.000 1.181 54 A CA 1.484 53.433 52.037 -0.147 0.000 0.620 54 A CB -0.881 18.053 19.000 -0.109 0.000 0.819 54 A HN 0.242 nan 8.150 nan 0.000 0.442 55 V N -0.704 119.114 119.914 -0.160 0.000 2.427 55 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 55 V C 2.644 178.626 176.094 -0.187 0.000 1.051 55 V CA 2.629 64.832 62.300 -0.162 0.000 1.048 55 V CB -0.543 31.232 31.823 -0.080 0.000 0.666 55 V HN 0.608 nan 8.190 nan 0.000 0.456 56 T N -0.667 113.759 114.554 -0.212 0.000 2.821 56 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 56 T C 1.791 176.368 174.700 -0.206 0.000 1.046 56 T CA 1.683 63.653 62.100 -0.216 0.000 1.139 56 T CB -0.083 68.582 68.868 -0.340 0.000 0.871 56 T HN 0.588 nan 8.240 nan 0.000 0.454 57 Q N -0.098 119.575 119.800 -0.213 0.000 2.187 57 Q HA 0.060 4.400 4.340 -0.000 0.000 0.199 57 Q C 2.220 178.128 176.000 -0.153 0.000 0.957 57 Q CA 0.668 56.367 55.803 -0.172 0.000 0.857 57 Q CB -0.168 28.477 28.738 -0.154 0.000 0.929 57 Q HN 0.311 nan 8.270 nan 0.000 0.453 58 L N 0.639 121.758 121.223 -0.174 0.000 1.976 58 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 58 L C 1.888 178.653 176.870 -0.176 0.000 1.071 58 L CA 1.647 56.378 54.840 -0.181 0.000 0.746 58 L CB -0.414 41.492 42.059 -0.255 0.000 0.890 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 I N 0.281 120.734 120.570 -0.196 0.000 2.286 59 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 59 I C 2.523 178.565 176.117 -0.125 0.000 1.115 59 I CA 1.415 62.619 61.300 -0.161 0.000 1.392 59 I CB -1.501 36.409 38.000 -0.151 0.000 1.065 59 I HN 0.346 nan 8.210 nan 0.000 0.418 60 G N -1.035 107.688 108.800 -0.129 0.000 2.418 60 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 60 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 60 G C 1.840 176.685 174.900 -0.091 0.000 1.158 60 G CA 1.117 46.147 45.100 -0.117 0.000 0.771 60 G HN 0.436 nan 8.290 nan 0.000 0.545 61 S N 0.732 116.377 115.700 -0.092 0.000 2.356 61 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 61 S C 2.314 176.885 174.600 -0.048 0.000 1.032 61 S CA 1.608 59.768 58.200 -0.067 0.000 1.005 61 S CB -0.385 62.773 63.200 -0.070 0.000 0.867 61 S HN 0.392 nan 8.310 nan 0.000 0.449 62 N N 1.326 119.990 118.700 -0.061 0.000 2.244 62 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 62 N C 1.747 177.248 175.510 -0.015 0.000 1.016 62 N CA 0.966 53.990 53.050 -0.043 0.000 0.866 62 N CB -0.381 38.063 38.487 -0.071 0.000 0.980 62 N HN 0.389 nan 8.380 nan 0.000 0.430 63 I N 1.638 122.186 120.570 -0.037 0.000 2.252 63 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 63 I C 2.406 178.549 176.117 0.044 0.000 1.102 63 I CA 0.984 62.277 61.300 -0.011 0.000 1.385 63 I CB -0.780 37.194 38.000 -0.044 0.000 1.064 63 I HN 0.269 nan 8.210 nan 0.000 0.414 64 E N 1.187 121.394 120.200 0.012 0.000 2.051 64 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 64 E C 2.435 179.064 176.600 0.048 0.000 0.991 64 E CA 1.157 57.570 56.400 0.021 0.000 0.799 64 E CB -0.064 29.633 29.700 -0.006 0.000 0.748 64 E HN 0.411 nan 8.360 nan 0.000 0.449 65 L N 0.452 121.703 121.223 0.046 0.000 2.083 65 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 65 L C 2.890 179.825 176.870 0.108 0.000 1.083 65 L CA 1.394 56.273 54.840 0.064 0.000 0.752 65 L CB -0.715 41.368 42.059 0.040 0.000 0.899 65 L HN 0.394 nan 8.230 nan 0.000 0.433 66 H N -0.848 118.225 119.070 0.005 0.000 2.357 66 H HA -0.155 4.401 4.556 -0.000 0.000 0.301 66 H C 2.453 177.821 175.328 0.067 0.000 1.082 66 H CA 1.665 57.718 56.048 0.009 0.000 1.342 66 H CB 0.393 30.135 29.762 -0.033 0.000 1.389 66 H HN 0.230 nan 8.280 nan 0.000 0.511 67 S N -0.049 115.728 115.700 0.128 0.000 2.368 67 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 67 S C 2.200 176.819 174.600 0.032 0.000 1.030 67 S CA 0.869 59.112 58.200 0.072 0.000 0.999 67 S CB -0.185 63.062 63.200 0.077 0.000 0.844 67 S HN 0.245 nan 8.310 nan 0.000 0.459 68 L N 0.512 121.763 121.223 0.048 0.000 2.083 68 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 68 L C 2.116 179.007 176.870 0.036 0.000 1.083 68 L CA 1.710 56.571 54.840 0.035 0.000 0.752 68 L CB -1.561 40.523 42.059 0.041 0.000 0.899 68 L HN 0.497 nan 8.230 nan 0.000 0.433 69 Y N 0.530 120.778 120.300 -0.086 0.000 2.242 69 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 69 Y C 2.548 178.363 175.900 -0.142 0.000 1.137 69 Y CA 1.888 59.923 58.100 -0.108 0.000 1.181 69 Y CB -0.140 38.248 38.460 -0.120 0.000 0.989 69 Y HN 0.341 nan 8.280 nan 0.000 0.527 70 T N -4.206 110.364 114.554 0.027 0.000 3.081 70 T HA 0.122 4.472 4.350 -0.000 0.000 0.250 70 T C 0.960 175.635 174.700 -0.043 0.000 1.100 70 T CA 0.550 62.626 62.100 -0.040 0.000 1.038 70 T CB -0.399 68.375 68.868 -0.157 0.000 0.962 70 T HN 0.220 nan 8.240 nan 0.000 0.516 71 S N 0.707 116.386 115.700 -0.036 0.000 3.521 71 S HA -0.156 4.314 4.470 -0.000 0.000 0.328 71 S C 0.171 174.769 174.600 -0.003 0.000 1.165 71 S CA 0.582 58.769 58.200 -0.023 0.000 0.941 71 S CB -1.276 61.903 63.200 -0.036 0.000 0.951 71 S HN 0.768 nan 8.310 nan 0.000 0.539 72 R N 0.347 120.852 120.500 0.007 0.000 2.854 72 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 72 R C -0.533 175.797 176.300 0.049 0.000 0.994 72 R CA -1.048 55.069 56.100 0.029 0.000 0.945 72 R CB 0.807 31.128 30.300 0.036 0.000 1.194 72 R HN 0.078 nan 8.270 nan 0.000 0.476 73 E N 2.138 122.371 120.200 0.056 0.000 2.373 73 E HA 0.142 4.492 4.350 -0.000 0.000 0.267 73 E C -2.172 174.477 176.600 0.081 0.000 1.032 73 E CA -1.683 54.756 56.400 0.065 0.000 0.889 73 E CB 0.413 30.151 29.700 0.065 0.000 0.984 73 E HN 0.234 nan 8.360 nan 0.000 0.425 74 P HA 0.116 nan 4.420 nan 0.000 0.271 74 P C -0.384 176.955 177.300 0.064 0.000 1.216 74 P CA 0.182 63.331 63.100 0.081 0.000 0.776 74 P CB 0.627 32.361 31.700 0.056 0.000 0.881 75 R N 1.535 122.058 120.500 0.039 0.000 2.604 75 R HA 0.294 4.634 4.340 -0.000 0.000 0.287 75 R C 1.044 177.332 176.300 -0.021 0.000 0.970 75 R CA -0.874 55.232 56.100 0.010 0.000 0.946 75 R CB 1.043 31.336 30.300 -0.012 0.000 1.127 75 R HN 0.165 nan 8.270 nan 0.000 0.473 76 V N 2.034 121.932 119.914 -0.025 0.000 2.407 76 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 76 V C 2.269 178.350 176.094 -0.021 0.000 1.055 76 V CA 2.011 64.329 62.300 0.030 0.000 1.049 76 V CB -0.526 31.372 31.823 0.126 0.000 0.662 76 V HN 0.775 nan 8.190 nan 0.000 0.455 77 V N -2.399 117.440 119.914 -0.125 0.000 2.720 77 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 77 V C 2.160 178.147 176.094 -0.178 0.000 1.082 77 V CA 2.113 64.296 62.300 -0.195 0.000 1.101 77 V CB -0.795 30.918 31.823 -0.183 0.000 0.693 77 V HN 0.461 nan 8.190 nan 0.000 0.479 78 S N 1.057 116.674 115.700 -0.138 0.000 2.362 78 S HA 0.136 4.606 4.470 -0.000 0.000 0.221 78 S C 2.298 176.806 174.600 -0.152 0.000 1.032 78 S CA 1.330 59.432 58.200 -0.164 0.000 0.973 78 S CB -0.469 62.617 63.200 -0.189 0.000 0.849 78 S HN 0.854 nan 8.310 nan 0.000 0.465 79 A N 1.290 124.045 122.820 -0.109 0.000 1.933 79 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 79 A C 2.101 179.632 177.584 -0.089 0.000 1.175 79 A CA 1.253 53.239 52.037 -0.086 0.000 0.628 79 A CB -0.653 18.323 19.000 -0.039 0.000 0.814 79 A HN 0.409 nan 8.150 nan 0.000 0.444 80 L N -0.736 120.418 121.223 -0.116 0.000 2.027 80 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 80 L C 2.506 179.278 176.870 -0.163 0.000 1.074 80 L CA 2.558 57.298 54.840 -0.168 0.000 0.745 80 L CB -0.574 41.263 42.059 -0.370 0.000 0.898 80 L HN 0.471 nan 8.230 nan 0.000 0.433 81 Q N -1.011 118.686 119.800 -0.173 0.000 2.079 81 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 81 Q C 2.121 178.062 176.000 -0.098 0.000 0.974 81 Q CA 2.103 57.819 55.803 -0.145 0.000 0.840 81 Q CB -0.165 28.482 28.738 -0.151 0.000 0.898 81 Q HN 0.543 nan 8.270 nan 0.000 0.430 82 M N -0.866 118.674 119.600 -0.100 0.000 2.200 82 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 82 M C 1.840 178.127 176.300 -0.022 0.000 1.066 82 M CA 1.063 56.320 55.300 -0.072 0.000 1.127 82 M CB -0.105 32.429 32.600 -0.110 0.000 1.379 82 M HN 0.207 nan 8.290 nan 0.000 0.420 83 L N 0.442 121.645 121.223 -0.034 0.000 2.027 83 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 83 L C 2.581 179.485 176.870 0.058 0.000 1.074 83 L CA 1.469 56.313 54.840 0.007 0.000 0.745 83 L CB -0.673 41.376 42.059 -0.016 0.000 0.898 83 L HN 0.320 nan 8.230 nan 0.000 0.433 84 K N -0.071 120.337 120.400 0.014 0.000 2.097 84 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 84 K C 1.908 178.560 176.600 0.087 0.000 1.049 84 K CA 1.415 57.722 56.287 0.034 0.000 0.933 84 K CB -0.321 32.161 32.500 -0.029 0.000 0.717 84 K HN 0.316 nan 8.250 nan 0.000 0.442 85 Q N -0.428 119.409 119.800 0.062 0.000 2.230 85 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 85 Q C 1.934 178.037 176.000 0.171 0.000 0.963 85 Q CA 1.509 57.366 55.803 0.091 0.000 0.866 85 Q CB -0.178 28.576 28.738 0.026 0.000 0.931 85 Q HN 0.583 nan 8.270 nan 0.000 0.452 86 H N 0.759 119.875 119.070 0.078 0.000 2.333 86 H HA 0.005 4.561 4.556 -0.000 0.000 0.302 86 H C 1.815 177.257 175.328 0.189 0.000 1.075 86 H CA 1.258 57.381 56.048 0.125 0.000 1.348 86 H CB -0.027 29.776 29.762 0.070 0.000 1.393 86 H HN 0.075 nan 8.280 nan 0.000 0.509 87 L N -0.840 120.467 121.223 0.139 0.000 2.093 87 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 87 L C 2.170 179.058 176.870 0.029 0.000 1.085 87 L CA 1.124 55.988 54.840 0.040 0.000 0.755 87 L CB -0.487 41.583 42.059 0.019 0.000 0.904 87 L HN 0.277 nan 8.230 nan 0.000 0.435 88 F N 1.226 121.158 119.950 -0.030 0.000 2.134 88 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 88 F C 2.632 178.390 175.800 -0.071 0.000 1.097 88 F CA 1.824 59.802 58.000 -0.037 0.000 1.264 88 F CB -0.162 38.819 39.000 -0.032 0.000 1.001 88 F HN -0.108 nan 8.300 nan 0.000 0.479 89 K N -0.797 119.584 120.400 -0.031 0.000 2.113 89 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 89 K C 1.335 177.658 176.600 -0.460 0.000 1.047 89 K CA 1.816 57.963 56.287 -0.233 0.000 0.928 89 K CB -0.515 31.848 32.500 -0.227 0.000 0.716 89 K HN 0.392 nan 8.250 nan 0.000 0.446 90 Y N 2.014 122.165 120.300 -0.249 0.000 2.470 90 Y HA 0.079 4.629 4.550 -0.000 0.000 0.302 90 Y C 0.201 175.972 175.900 -0.216 0.000 1.194 90 Y CA -0.340 57.644 58.100 -0.194 0.000 1.271 90 Y CB -0.033 38.297 38.460 -0.217 0.000 1.092 90 Y HN 0.099 nan 8.280 nan 0.000 0.513 94 H N 0.447 119.422 119.070 -0.158 0.000 2.524 94 H HA 0.207 4.763 4.556 -0.000 0.000 0.282 94 H C 0.823 176.087 175.328 -0.106 0.000 1.016 94 H CA 0.496 56.493 56.048 -0.084 0.000 1.270 94 H CB 0.591 30.344 29.762 -0.015 0.000 1.394 94 H HN 0.274 nan 8.280 nan 0.000 0.568 95 I N 1.676 122.202 120.570 -0.073 0.000 2.287 95 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 95 I C 0.870 176.894 176.117 -0.154 0.000 1.069 95 I CA -0.427 60.794 61.300 -0.132 0.000 1.237 95 I CB 1.322 39.199 38.000 -0.205 0.000 1.418 95 I HN 0.029 nan 8.210 nan 0.000 0.481 96 G N 5.981 114.728 108.800 -0.087 0.000 3.090 96 G HA2 0.353 4.313 3.960 -0.000 0.000 0.259 96 G HA3 0.353 4.313 3.960 -0.000 0.000 0.259 96 G C 0.342 175.208 174.900 -0.057 0.000 0.797 96 G CA -0.197 44.873 45.100 -0.049 0.000 2.032 96 G HN 0.670 nan 8.290 nan 0.000 0.614 97 A N 1.265 123.934 122.820 -0.252 0.000 2.288 97 A HA 0.746 5.066 4.320 -0.000 0.000 0.320 97 A C -1.263 176.076 177.584 -0.409 0.000 1.217 97 A CA -0.672 51.262 52.037 -0.172 0.000 0.840 97 A CB 0.863 19.799 19.000 -0.107 0.000 1.179 97 A HN 0.443 nan 8.150 nan 0.000 0.504 98 Y N 2.544 122.830 120.300 -0.022 0.000 2.338 98 Y HA 0.573 5.123 4.550 -0.000 0.000 0.328 98 Y C -0.232 175.664 175.900 -0.007 0.000 0.965 98 Y CA -0.413 57.652 58.100 -0.059 0.000 1.208 98 Y CB 1.604 39.983 38.460 -0.135 0.000 1.132 98 Y HN 0.555 nan 8.280 nan 0.000 0.469 99 L N 4.201 125.493 121.223 0.116 0.000 2.354 99 L HA 0.660 5.000 4.340 -0.000 0.000 0.264 99 L C -0.732 176.221 176.870 0.139 0.000 1.008 99 L CA -1.035 53.880 54.840 0.125 0.000 0.819 99 L CB 2.668 44.788 42.059 0.102 0.000 1.339 99 L HN 0.486 nan 8.230 nan 0.000 0.420 100 I N 2.620 123.275 120.570 0.141 0.000 2.390 100 I HA 0.304 4.474 4.170 -0.000 0.000 0.283 100 I C -0.745 175.468 176.117 0.160 0.000 1.016 100 I CA -0.542 60.845 61.300 0.145 0.000 1.151 100 I CB 2.054 40.127 38.000 0.122 0.000 1.293 100 I HN 0.240 nan 8.210 nan 0.000 0.458 101 V N 6.944 126.969 119.914 0.185 0.000 2.394 101 V HA 0.873 4.993 4.120 -0.000 0.000 0.282 101 V C -0.074 176.143 176.094 0.205 0.000 1.031 101 V CA 0.027 62.446 62.300 0.198 0.000 0.881 101 V CB 1.434 33.374 31.823 0.196 0.000 0.982 101 V HN 0.829 nan 8.190 nan 0.000 0.451 102 A N 4.564 127.496 122.820 0.186 0.000 2.527 102 A HA 1.084 5.404 4.320 -0.000 0.000 0.293 102 A C -0.076 177.620 177.584 0.187 0.000 1.117 102 A CA -0.145 51.980 52.037 0.146 0.000 0.723 102 A CB 1.960 21.026 19.000 0.111 0.000 1.313 102 A HN 2.129 nan 8.150 nan 0.000 0.411 103 G N -1.620 107.275 108.800 0.157 0.000 2.321 103 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 103 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 103 G C -1.130 173.868 174.900 0.163 0.000 1.385 103 G CA 0.242 45.451 45.100 0.182 0.000 0.856 103 G HN 2.117 nan 8.290 nan 0.000 0.584 104 V N -1.535 118.468 119.914 0.149 0.000 2.769 104 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 104 V C 0.092 176.275 176.094 0.147 0.000 1.061 104 V CA 0.396 62.769 62.300 0.122 0.000 0.931 104 V CB 1.675 33.531 31.823 0.056 0.000 1.010 104 V HN 1.304 nan 8.190 nan 0.000 0.433 105 D N 0.856 121.351 120.400 0.159 0.000 2.467 105 D HA 0.070 4.710 4.640 -0.000 0.000 0.111 105 D C 1.423 177.794 176.300 0.118 0.000 1.441 105 D CA 1.196 55.276 54.000 0.134 0.000 1.444 105 D CB -0.493 40.389 40.800 0.136 0.000 2.206 105 D HN 1.282 nan 8.370 nan 0.000 0.202 106 T N -1.907 112.729 114.554 0.136 0.000 5.652 106 T HA 0.024 4.374 4.350 -0.000 0.000 0.220 106 T C 1.180 175.962 174.700 0.137 0.000 1.017 106 T CA 2.569 64.760 62.100 0.151 0.000 1.811 106 T CB -1.779 67.201 68.868 0.187 0.000 1.724 106 T HN 1.756 nan 8.240 nan 0.000 0.924 107 G N -0.319 108.539 108.800 0.097 0.000 2.270 107 G HA2 0.387 4.347 3.960 -0.000 0.000 0.268 107 G HA3 0.387 4.347 3.960 -0.000 0.000 0.268 107 G C -0.507 174.257 174.900 -0.225 0.000 1.312 107 G CA 0.013 45.063 45.100 -0.084 0.000 1.050 107 G HN 1.774 nan 8.290 nan 0.000 0.474 108 S N -0.159 115.285 115.700 -0.426 0.000 2.509 108 S HA 0.841 5.311 4.470 -0.000 0.000 0.297 108 S C -0.520 173.645 174.600 -0.725 0.000 1.118 108 S CA -0.522 57.440 58.200 -0.398 0.000 1.074 108 S CB 1.521 64.547 63.200 -0.291 0.000 1.038 108 S HN 0.913 nan 8.310 nan 0.000 0.498 109 H N 1.353 120.332 119.070 -0.150 0.000 2.821 109 H HA 0.670 5.226 4.556 -0.000 0.000 0.373 109 H C -1.464 173.617 175.328 -0.413 0.000 1.165 109 H CA -0.828 55.015 56.048 -0.341 0.000 1.154 109 H CB 1.875 31.465 29.762 -0.287 0.000 1.765 109 H HN 0.575 nan 8.280 nan 0.000 0.549 110 L N 2.494 123.353 121.223 -0.607 0.000 2.476 110 L HA 0.478 4.818 4.340 -0.000 0.000 0.269 110 L C -1.983 174.520 176.870 -0.612 0.000 0.965 110 L CA -0.329 54.260 54.840 -0.419 0.000 0.845 110 L CB 0.864 42.792 42.059 -0.219 0.000 1.259 110 L HN 0.394 nan 8.230 nan 0.000 0.403 111 F N 1.490 121.460 119.950 0.033 0.000 2.650 111 F HA 0.837 5.364 4.527 -0.000 0.000 0.320 111 F C 0.014 175.837 175.800 0.038 0.000 1.091 111 F CA -0.522 57.486 58.000 0.015 0.000 0.962 111 F CB 2.362 41.370 39.000 0.013 0.000 1.363 111 F HN 0.460 nan 8.300 nan 0.000 0.482 112 S N 0.663 116.526 115.700 0.273 0.000 2.548 112 S HA 0.919 5.389 4.470 -0.000 0.000 0.286 112 S C -1.306 173.424 174.600 0.217 0.000 1.098 112 S CA -0.619 57.711 58.200 0.218 0.000 0.930 112 S CB 1.673 64.999 63.200 0.209 0.000 1.070 112 S HN 0.497 nan 8.310 nan 0.000 0.480 113 I N 2.482 123.186 120.570 0.225 0.000 2.582 113 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 113 I C -0.082 176.193 176.117 0.265 0.000 1.066 113 I CA -0.639 60.778 61.300 0.196 0.000 1.053 113 I CB 2.033 40.083 38.000 0.083 0.000 1.241 113 I HN 0.708 nan 8.210 nan 0.000 0.421 114 H N 3.060 122.143 119.070 0.020 0.000 2.525 114 H HA 0.375 4.931 4.556 -0.000 0.000 0.340 114 H C 0.837 176.010 175.328 -0.258 0.000 1.168 114 H CA -0.566 55.466 56.048 -0.027 0.000 1.247 114 H CB 2.097 31.949 29.762 0.150 0.000 1.568 114 H HN 0.815 nan 8.280 nan 0.000 0.536 115 A N 1.498 123.930 122.820 -0.646 0.000 1.958 115 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 115 A C 1.607 178.989 177.584 -0.336 0.000 1.178 115 A CA 1.577 53.239 52.037 -0.624 0.000 0.642 115 A CB -0.661 17.823 19.000 -0.858 0.000 0.816 115 A HN 0.740 nan 8.150 nan 0.000 0.453 116 H N -1.612 117.407 119.070 -0.085 0.000 2.559 116 H HA 0.147 4.703 4.556 -0.000 0.000 0.273 116 H C 1.733 177.098 175.328 0.060 0.000 1.000 116 H CA 1.019 57.041 56.048 -0.044 0.000 1.195 116 H CB 0.077 29.834 29.762 -0.007 0.000 1.368 116 H HN 0.704 nan 8.280 nan 0.000 0.592 117 G N 0.939 109.833 108.800 0.157 0.000 2.184 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.206 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.206 117 G C 0.440 175.418 174.900 0.129 0.000 0.995 117 G CA 0.315 45.529 45.100 0.189 0.000 0.651 117 G HN 0.515 nan 8.290 nan 0.000 0.511 118 S N 0.386 116.150 115.700 0.106 0.000 2.586 118 S HA 0.770 5.240 4.470 -0.000 0.000 0.274 118 S C 0.210 174.801 174.600 -0.015 0.000 1.281 118 S CA 0.676 58.882 58.200 0.011 0.000 1.035 118 S CB 1.972 65.150 63.200 -0.038 0.000 0.962 118 S HN 1.482 nan 8.310 nan 0.000 0.512 119 T N -0.532 113.991 114.554 -0.052 0.000 2.924 119 T HA 0.702 5.052 4.350 -0.000 0.000 0.291 119 T C -1.414 173.263 174.700 -0.037 0.000 1.045 119 T CA -0.869 61.208 62.100 -0.038 0.000 1.015 119 T CB 1.660 70.465 68.868 -0.106 0.000 1.103 119 T HN 0.653 nan 8.240 nan 0.000 0.496 120 D N 0.009 120.428 120.400 0.031 0.000 2.581 120 D HA 0.543 5.183 4.640 -0.000 0.000 0.232 120 D C -1.297 175.093 176.300 0.151 0.000 1.143 120 D CA -0.405 53.617 54.000 0.037 0.000 0.881 120 D CB 2.898 43.696 40.800 -0.004 0.000 1.500 120 D HN 0.551 nan 8.370 nan 0.000 0.458 121 V N -0.148 119.818 119.914 0.087 0.000 2.735 121 V HA 0.935 5.055 4.120 -0.000 0.000 0.310 121 V C -0.490 175.508 176.094 -0.159 0.000 1.061 121 V CA 0.027 62.366 62.300 0.065 0.000 0.913 121 V CB 1.477 33.385 31.823 0.142 0.000 1.005 121 V HN 0.734 nan 8.190 nan 0.000 0.428 122 G N 3.850 112.475 108.800 -0.292 0.000 2.559 122 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 122 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 122 G C -1.001 173.603 174.900 -0.494 0.000 1.424 122 G CA -0.196 44.640 45.100 -0.440 0.000 0.786 122 G HN 0.679 nan 8.290 nan 0.000 0.485 123 Y N -0.570 119.558 120.300 -0.287 0.000 2.490 123 Y HA 0.253 4.803 4.550 -0.000 0.000 0.285 123 Y C 0.603 176.500 175.900 -0.005 0.000 1.117 123 Y CA 0.697 58.748 58.100 -0.082 0.000 1.262 123 Y CB 0.414 38.892 38.460 0.030 0.000 1.043 123 Y HN 0.529 nan 8.280 nan 0.000 0.553 124 Y N -1.495 118.692 120.300 -0.188 0.000 2.470 124 Y HA 0.750 5.300 4.550 -0.000 0.000 0.341 124 Y C -1.685 174.162 175.900 -0.088 0.000 1.021 124 Y CA -2.518 55.510 58.100 -0.120 0.000 1.025 124 Y CB 0.747 39.074 38.460 -0.222 0.000 1.266 124 Y HN -0.232 nan 8.280 nan 0.000 0.448 125 L N 3.147 124.392 121.223 0.036 0.000 2.469 125 L HA 0.891 5.231 4.340 -0.000 0.000 0.256 125 L C -0.862 176.053 176.870 0.074 0.000 1.006 125 L CA -1.010 53.831 54.840 0.002 0.000 0.832 125 L CB 2.840 44.895 42.059 -0.007 0.000 1.421 125 L HN 0.914 nan 8.230 nan 0.000 0.410 126 S N 1.025 116.765 115.700 0.065 0.000 2.537 126 S HA 0.869 5.339 4.470 -0.000 0.000 0.270 126 S C -1.391 173.237 174.600 0.047 0.000 1.142 126 S CA -0.796 57.444 58.200 0.066 0.000 0.870 126 S CB 1.815 65.058 63.200 0.073 0.000 1.112 126 S HN 0.540 nan 8.310 nan 0.000 0.466 127 L N 1.115 122.356 121.223 0.029 0.000 2.359 127 L HA 0.936 5.276 4.340 -0.000 0.000 0.256 127 L C 0.486 177.334 176.870 -0.036 0.000 1.026 127 L CA -0.228 54.604 54.840 -0.014 0.000 0.828 127 L CB 2.019 44.071 42.059 -0.011 0.000 1.406 127 L HN 1.436 nan 8.230 nan 0.000 0.413 128 G N 0.079 108.821 108.800 -0.096 0.000 2.603 128 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 128 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 128 G C 0.367 175.220 174.900 -0.079 0.000 1.286 128 G CA -0.122 44.921 45.100 -0.094 0.000 0.871 128 G HN 0.843 nan 8.290 nan 0.000 0.568 129 S N -0.989 114.670 115.700 -0.068 0.000 2.419 129 S HA 0.073 4.543 4.470 -0.000 0.000 0.233 129 S C 2.378 176.962 174.600 -0.026 0.000 1.016 129 S CA 2.022 60.193 58.200 -0.048 0.000 0.974 129 S CB -0.211 62.966 63.200 -0.039 0.000 0.786 129 S HN 2.112 nan 8.310 nan 0.000 0.492 130 G N 0.868 109.655 108.800 -0.022 0.000 2.813 130 G HA2 0.004 3.964 3.960 -0.000 0.000 0.209 130 G HA3 0.004 3.964 3.960 -0.000 0.000 0.209 130 G C 1.265 176.167 174.900 0.003 0.000 1.150 130 G CA 0.520 45.615 45.100 -0.008 0.000 0.785 130 G HN 0.535 nan 8.290 nan 0.000 0.535 131 S N 0.199 115.897 115.700 -0.003 0.000 2.381 131 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 131 S C 2.341 176.956 174.600 0.025 0.000 1.052 131 S CA 1.550 59.755 58.200 0.009 0.000 1.068 131 S CB -0.184 63.011 63.200 -0.008 0.000 0.918 131 S HN 0.200 nan 8.310 nan 0.000 0.448 132 L N 1.245 122.480 121.223 0.020 0.000 2.109 132 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 132 L C 2.750 179.641 176.870 0.036 0.000 1.086 132 L CA 1.626 56.483 54.840 0.028 0.000 0.760 132 L CB -1.086 40.986 42.059 0.022 0.000 0.910 132 L HN 0.400 nan 8.230 nan 0.000 0.437 133 A N -0.632 122.209 122.820 0.035 0.000 1.898 133 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 133 A C 2.502 180.118 177.584 0.052 0.000 1.181 133 A CA 1.631 53.695 52.037 0.046 0.000 0.620 133 A CB -0.898 18.133 19.000 0.051 0.000 0.819 133 A HN 0.362 nan 8.150 nan 0.000 0.442 134 A N -0.894 121.956 122.820 0.050 0.000 1.858 134 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 134 A C 2.181 179.811 177.584 0.077 0.000 1.190 134 A CA 2.344 54.418 52.037 0.063 0.000 0.617 134 A CB -0.538 18.496 19.000 0.057 0.000 0.827 134 A HN 0.539 nan 8.150 nan 0.000 0.443 135 M N 0.360 120.007 119.600 0.077 0.000 2.213 135 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 135 M C 2.043 178.387 176.300 0.073 0.000 1.062 135 M CA 1.433 56.794 55.300 0.101 0.000 1.105 135 M CB -0.758 31.898 32.600 0.092 0.000 1.385 135 M HN 0.394 nan 8.290 nan 0.000 0.417 136 A N -1.126 121.721 122.820 0.046 0.000 1.933 136 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 136 A C 2.175 179.744 177.584 -0.024 0.000 1.175 136 A CA 1.951 53.998 52.037 0.017 0.000 0.628 136 A CB -1.101 17.910 19.000 0.019 0.000 0.814 136 A HN 0.369 nan 8.150 nan 0.000 0.444 137 V N 0.062 119.976 119.914 -0.000 0.000 2.379 137 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 137 V C 2.544 178.613 176.094 -0.041 0.000 1.044 137 V CA 1.747 64.032 62.300 -0.024 0.000 1.036 137 V CB -0.718 31.159 31.823 0.091 0.000 0.664 137 V HN 0.563 nan 8.190 nan 0.000 0.453 138 L N -0.428 120.806 121.223 0.018 0.000 2.046 138 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 138 L C 2.634 179.398 176.870 -0.178 0.000 1.077 138 L CA 1.405 56.225 54.840 -0.032 0.000 0.747 138 L CB -0.685 41.413 42.059 0.066 0.000 0.896 138 L HN 0.303 nan 8.230 nan 0.000 0.432 139 E N -0.260 119.890 120.200 -0.084 0.000 2.338 139 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 139 E C 2.204 178.758 176.600 -0.078 0.000 1.007 139 E CA 0.826 57.191 56.400 -0.057 0.000 0.849 139 E CB 0.092 29.816 29.700 0.040 0.000 0.774 139 E HN 0.375 nan 8.360 nan 0.000 0.506 140 S N -0.560 115.039 115.700 -0.168 0.000 2.492 140 S HA 0.021 4.491 4.470 -0.000 0.000 0.218 140 S C 1.127 175.536 174.600 -0.319 0.000 1.016 140 S CA 0.147 58.169 58.200 -0.296 0.000 0.916 140 S CB 0.244 63.143 63.200 -0.502 0.000 0.791 140 S HN 0.307 nan 8.310 nan 0.000 0.513 141 H N -2.337 116.741 119.070 0.012 0.000 3.440 141 H HA 0.223 4.779 4.556 -0.000 0.000 0.259 141 H C -0.043 175.280 175.328 -0.007 0.000 1.120 141 H CA -0.812 55.237 56.048 0.001 0.000 1.191 141 H CB -0.168 29.597 29.762 0.004 0.000 1.537 141 H HN 0.366 nan 8.280 nan 0.000 0.547 142 W N 4.290 125.518 121.300 -0.119 0.000 2.137 142 W HA 0.295 4.955 4.660 -0.000 0.000 0.344 142 W C 0.051 176.496 176.519 -0.123 0.000 1.286 142 W CA 0.375 57.603 57.345 -0.194 0.000 1.240 142 W CB 0.595 29.724 29.460 -0.551 0.000 1.141 142 W HN 0.039 nan 8.180 nan 0.000 0.579 143 K N 3.148 122.834 120.400 -1.189 0.000 2.587 143 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 143 K C -1.462 174.041 176.600 -1.827 0.000 0.956 143 K CA -1.091 54.521 56.287 -1.124 0.000 0.857 143 K CB 1.362 33.563 32.500 -0.498 0.000 1.431 143 K HN 0.564 nan 8.250 nan 0.000 0.420 144 Q N 0.863 119.909 119.800 -1.257 0.000 2.373 144 Q HA 0.092 4.432 4.340 -0.000 0.000 0.255 144 Q C -0.825 174.895 176.000 -0.466 0.000 0.980 144 Q CA 0.681 55.997 55.803 -0.812 0.000 0.882 144 Q CB 0.490 29.005 28.738 -0.372 0.000 1.249 144 Q HN 0.652 nan 8.270 nan 0.000 0.438 145 D N 1.580 121.798 120.400 -0.303 0.000 2.778 145 D HA -0.177 4.463 4.640 -0.000 0.000 0.246 145 D C -1.155 175.053 176.300 -0.153 0.000 1.107 145 D CA 0.633 54.534 54.000 -0.165 0.000 0.732 145 D CB -1.149 39.570 40.800 -0.135 0.000 1.055 145 D HN 0.422 nan 8.370 nan 0.000 0.429 146 L N 0.319 121.462 121.223 -0.133 0.000 2.399 146 L HA 0.365 4.705 4.340 -0.000 0.000 0.266 146 L C 1.736 178.614 176.870 0.013 0.000 1.114 146 L CA -0.312 54.470 54.840 -0.097 0.000 0.804 146 L CB 1.023 43.031 42.059 -0.085 0.000 1.146 146 L HN 0.130 nan 8.230 nan 0.000 0.451 147 T N -2.181 112.343 114.554 -0.050 0.000 2.847 147 T HA 0.174 4.524 4.350 -0.000 0.000 0.279 147 T C 0.918 175.464 174.700 -0.256 0.000 0.984 147 T CA -0.714 61.344 62.100 -0.071 0.000 0.988 147 T CB 1.455 70.267 68.868 -0.093 0.000 1.040 147 T HN 0.682 nan 8.240 nan 0.000 0.528 148 K N 0.506 120.600 120.400 -0.510 0.000 2.001 148 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 148 K C 1.956 178.215 176.600 -0.568 0.000 1.050 148 K CA 2.194 57.823 56.287 -1.096 0.000 0.934 148 K CB -0.360 31.636 32.500 -0.839 0.000 0.718 148 K HN 0.699 nan 8.250 nan 0.000 0.443 149 E N 0.764 120.771 120.200 -0.322 0.000 2.118 149 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 149 E C 1.893 178.400 176.600 -0.156 0.000 0.992 149 E CA 1.763 58.044 56.400 -0.198 0.000 0.804 149 E CB -0.026 29.599 29.700 -0.126 0.000 0.741 149 E HN 0.461 nan 8.360 nan 0.000 0.458 150 E N 0.121 120.231 120.200 -0.150 0.000 2.072 150 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 150 E C 2.105 178.654 176.600 -0.084 0.000 0.985 150 E CA 0.907 57.243 56.400 -0.106 0.000 0.801 150 E CB -0.188 29.449 29.700 -0.106 0.000 0.750 150 E HN 0.287 nan 8.360 nan 0.000 0.452 151 A N 1.295 124.052 122.820 -0.105 0.000 1.883 151 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 151 A C 2.193 179.750 177.584 -0.045 0.000 1.186 151 A CA 1.348 53.375 52.037 -0.017 0.000 0.624 151 A CB -0.673 18.355 19.000 0.046 0.000 0.822 151 A HN 0.118 nan 8.150 nan 0.000 0.444 152 I N -0.284 120.198 120.570 -0.147 0.000 2.194 152 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 152 I C 2.548 178.614 176.117 -0.085 0.000 1.093 152 I CA 1.656 62.852 61.300 -0.173 0.000 1.355 152 I CB -0.176 37.661 38.000 -0.271 0.000 1.046 152 I HN 0.177 nan 8.210 nan 0.000 0.413 153 K N 0.294 120.670 120.400 -0.041 0.000 2.002 153 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 153 K C 2.177 178.795 176.600 0.031 0.000 1.048 153 K CA 1.562 57.856 56.287 0.013 0.000 0.930 153 K CB -0.688 31.805 32.500 -0.011 0.000 0.714 153 K HN 0.144 nan 8.250 nan 0.000 0.438 154 L N 1.095 122.337 121.223 0.031 0.000 1.989 154 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 154 L C 2.267 179.196 176.870 0.098 0.000 1.071 154 L CA 2.337 57.225 54.840 0.080 0.000 0.749 154 L CB -1.041 41.083 42.059 0.108 0.000 0.890 154 L HN 0.193 nan 8.230 nan 0.000 0.431 155 A N -1.657 121.211 122.820 0.081 0.000 1.865 155 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 155 A C 2.536 180.153 177.584 0.056 0.000 1.191 155 A CA 2.209 54.291 52.037 0.074 0.000 0.623 155 A CB -1.342 17.686 19.000 0.047 0.000 0.826 155 A HN 0.536 nan 8.150 nan 0.000 0.444 156 S N -0.509 115.215 115.700 0.041 0.000 2.370 156 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 156 S C 1.663 176.316 174.600 0.089 0.000 1.033 156 S CA 1.799 60.044 58.200 0.076 0.000 1.011 156 S CB -0.541 62.748 63.200 0.150 0.000 0.852 156 S HN 0.569 nan 8.310 nan 0.000 0.457 157 D N 1.009 121.467 120.400 0.097 0.000 2.178 157 D HA 0.074 4.714 4.640 -0.000 0.000 0.202 157 D C 2.149 178.516 176.300 0.111 0.000 0.974 157 D CA 1.108 55.178 54.000 0.115 0.000 0.841 157 D CB -0.540 40.334 40.800 0.123 0.000 0.953 157 D HN 0.460 nan 8.370 nan 0.000 0.478 158 A N 0.877 123.758 122.820 0.100 0.000 1.902 158 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 158 A C 2.023 179.638 177.584 0.053 0.000 1.181 158 A CA 0.908 52.998 52.037 0.089 0.000 0.623 158 A CB -0.449 18.610 19.000 0.097 0.000 0.818 158 A HN 0.097 nan 8.150 nan 0.000 0.443 159 I N 0.356 120.945 120.570 0.031 0.000 2.226 159 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 159 I C 2.558 178.627 176.117 -0.079 0.000 1.100 159 I CA 1.169 62.459 61.300 -0.016 0.000 1.374 159 I CB -1.602 36.387 38.000 -0.018 0.000 1.057 159 I HN 0.443 nan 8.210 nan 0.000 0.413 160 Q N 0.334 120.097 119.800 -0.061 0.000 2.096 160 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 160 Q C 2.407 178.360 176.000 -0.077 0.000 0.982 160 Q CA 1.888 57.597 55.803 -0.157 0.000 0.850 160 Q CB -0.288 28.495 28.738 0.076 0.000 0.901 160 Q HN 0.553 nan 8.270 nan 0.000 0.422 161 A N 1.036 123.901 122.820 0.074 0.000 1.917 161 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 161 A C 2.260 179.881 177.584 0.062 0.000 1.182 161 A CA 1.913 54.025 52.037 0.124 0.000 0.633 161 A CB -1.189 17.872 19.000 0.102 0.000 0.819 161 A HN 0.506 nan 8.150 nan 0.000 0.448 162 G N -0.370 108.424 108.800 -0.009 0.000 2.394 162 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.214 162 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.214 162 G C 1.463 176.308 174.900 -0.093 0.000 1.176 162 G CA 1.035 46.116 45.100 -0.032 0.000 0.786 162 G HN 0.405 nan 8.290 nan 0.000 0.533 163 I N -0.202 120.220 120.570 -0.247 0.000 2.118 163 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 163 I C 2.600 178.554 176.117 -0.271 0.000 1.070 163 I CA 1.508 62.566 61.300 -0.404 0.000 1.327 163 I CB -0.276 37.226 38.000 -0.830 0.000 1.034 163 I HN 0.379 nan 8.210 nan 0.000 0.405 164 W N 0.130 121.443 121.300 0.021 0.000 2.409 164 W HA -0.105 4.555 4.660 -0.000 0.000 0.299 164 W C 2.284 178.813 176.519 0.016 0.000 1.203 164 W CA 0.606 57.961 57.345 0.017 0.000 1.298 164 W CB -0.591 28.880 29.460 0.019 0.000 1.127 164 W HN 0.071 nan 8.180 nan 0.000 0.528 165 N N -0.830 118.003 118.700 0.221 0.000 2.392 165 N HA -0.040 4.700 4.740 -0.000 0.000 0.177 165 N C -0.363 175.195 175.510 0.079 0.000 1.066 165 N CA 0.508 53.639 53.050 0.136 0.000 0.895 165 N CB 0.066 38.622 38.487 0.115 0.000 0.988 165 N HN -0.094 nan 8.380 nan 0.000 0.457 166 D N -0.068 120.363 120.400 0.051 0.000 2.256 166 D HA 0.203 4.843 4.640 -0.000 0.000 0.240 166 D C 0.717 177.029 176.300 0.019 0.000 1.062 166 D CA -0.364 53.651 54.000 0.025 0.000 0.832 166 D CB 1.126 41.929 40.800 0.005 0.000 1.135 166 D HN -0.081 nan 8.370 nan 0.000 0.484 167 L N 2.878 124.114 121.223 0.021 0.000 2.362 167 L HA 0.093 4.433 4.340 -0.000 0.000 0.219 167 L C 2.105 178.978 176.870 0.005 0.000 1.134 167 L CA 0.905 55.756 54.840 0.019 0.000 0.807 167 L CB -0.077 41.994 42.059 0.020 0.000 0.927 167 L HN 0.579 nan 8.230 nan 0.000 0.447 168 G N -1.238 107.561 108.800 -0.003 0.000 2.813 168 G HA2 0.012 3.972 3.960 -0.000 0.000 0.209 168 G HA3 0.012 3.972 3.960 -0.000 0.000 0.209 168 G C 0.470 175.358 174.900 -0.020 0.000 1.150 168 G CA 0.061 45.154 45.100 -0.011 0.000 0.785 168 G HN 0.276 nan 8.290 nan 0.000 0.535 169 S N -1.444 114.240 115.700 -0.028 0.000 2.599 169 S HA 0.860 5.330 4.470 -0.000 0.000 0.294 169 S C 0.070 174.623 174.600 -0.078 0.000 1.094 169 S CA -0.072 58.096 58.200 -0.053 0.000 0.931 169 S CB 2.361 65.522 63.200 -0.065 0.000 1.093 169 S HN 0.699 nan 8.310 nan 0.000 0.488 170 G N -0.187 108.547 108.800 -0.109 0.000 2.341 170 G HA2 0.555 4.515 3.960 -0.000 0.000 0.299 170 G HA3 0.555 4.515 3.960 -0.000 0.000 0.299 170 G C -0.357 174.454 174.900 -0.147 0.000 1.274 170 G CA 0.239 45.250 45.100 -0.148 0.000 0.853 170 G HN 1.040 nan 8.290 nan 0.000 0.493 171 S N -0.984 114.634 115.700 -0.137 0.000 4.141 171 S HA -0.246 4.224 4.470 -0.000 0.000 0.622 171 S C 0.719 175.245 174.600 -0.123 0.000 1.894 171 S CA 1.673 59.816 58.200 -0.095 0.000 4.238 171 S CB -1.536 61.634 63.200 -0.050 0.000 0.205 171 S HN 1.151 nan 8.310 nan 0.000 0.486 172 N N 0.219 118.870 118.700 -0.082 0.000 2.563 172 N HA 0.657 5.397 4.740 -0.000 0.000 0.288 172 N C -1.353 174.118 175.510 -0.065 0.000 1.246 172 N CA -0.719 52.289 53.050 -0.069 0.000 0.946 172 N CB 0.950 39.416 38.487 -0.035 0.000 1.213 172 N HN 0.329 nan 8.380 nan 0.000 0.578 173 V N 0.805 120.702 119.914 -0.028 0.000 2.444 173 V HA 0.325 4.445 4.120 -0.000 0.000 0.294 173 V C -1.050 175.066 176.094 0.036 0.000 1.022 173 V CA -0.686 61.618 62.300 0.008 0.000 0.850 173 V CB 1.295 33.152 31.823 0.057 0.000 0.992 173 V HN 0.580 nan 8.190 nan 0.000 0.426 174 D N 3.067 123.473 120.400 0.009 0.000 2.185 174 D HA 0.734 5.374 4.640 -0.000 0.000 0.247 174 D C -0.540 175.738 176.300 -0.038 0.000 1.027 174 D CA -0.067 53.919 54.000 -0.024 0.000 0.861 174 D CB 2.414 43.221 40.800 0.011 0.000 1.202 174 D HN 0.281 nan 8.370 nan 0.000 0.453 175 V N 0.722 120.562 119.914 -0.123 0.000 3.007 175 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 175 V C -0.785 175.209 176.094 -0.167 0.000 1.120 175 V CA -0.776 61.426 62.300 -0.163 0.000 0.980 175 V CB 2.593 34.200 31.823 -0.360 0.000 1.033 175 V HN 0.754 nan 8.190 nan 0.000 0.429 176 C N 3.288 122.507 119.300 -0.134 0.000 2.607 176 C HA 0.777 5.237 4.460 -0.000 0.000 0.350 176 C C -0.935 173.955 174.990 -0.168 0.000 1.101 176 C CA -0.202 58.692 59.018 -0.208 0.000 1.282 176 C CB 0.645 28.206 27.740 -0.298 0.000 1.825 176 C HN 0.718 nan 8.230 nan 0.000 0.460 177 V N 7.433 127.244 119.914 -0.171 0.000 2.398 177 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 177 V C -0.050 176.032 176.094 -0.019 0.000 1.026 177 V CA -0.230 62.043 62.300 -0.046 0.000 0.868 177 V CB 1.584 33.374 31.823 -0.056 0.000 0.982 177 V HN 0.905 nan 8.190 nan 0.000 0.443 178 M N 4.317 123.963 119.600 0.077 0.000 2.046 178 M HA 0.448 4.928 4.480 -0.000 0.000 0.309 178 M C -0.430 175.928 176.300 0.097 0.000 0.935 178 M CA -0.019 55.320 55.300 0.065 0.000 0.915 178 M CB 1.597 34.235 32.600 0.063 0.000 1.474 178 M HN 0.664 nan 8.290 nan 0.000 0.415 179 E N 2.250 122.522 120.200 0.121 0.000 2.191 179 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 179 E C 0.613 177.242 176.600 0.049 0.000 0.972 179 E CA -0.367 56.109 56.400 0.128 0.000 0.804 179 E CB 1.358 31.186 29.700 0.214 0.000 1.110 179 E HN 0.717 nan 8.360 nan 0.000 0.394 180 I N 2.797 123.365 120.570 -0.003 0.000 2.229 180 I HA -0.284 3.886 4.170 -0.000 0.000 0.250 180 I C 1.590 177.723 176.117 0.027 0.000 1.096 180 I CA 1.891 63.189 61.300 -0.003 0.000 1.358 180 I CB -0.055 37.927 38.000 -0.030 0.000 1.047 180 I HN 0.689 nan 8.210 nan 0.000 0.422 181 G N 0.045 108.868 108.800 0.039 0.000 3.192 181 G HA2 0.170 4.130 3.960 -0.000 0.000 0.239 181 G HA3 0.170 4.130 3.960 -0.000 0.000 0.239 181 G C 0.488 175.416 174.900 0.046 0.000 1.084 181 G CA -0.246 44.878 45.100 0.040 0.000 0.784 181 G HN 0.203 nan 8.290 nan 0.000 0.540 182 K N 0.174 120.606 120.400 0.054 0.000 2.279 182 K HA 0.416 4.736 4.320 -0.000 0.000 0.238 182 K C -1.309 175.327 176.600 0.060 0.000 1.084 182 K CA -1.028 55.291 56.287 0.053 0.000 0.885 182 K CB 1.068 33.599 32.500 0.051 0.000 1.319 182 K HN -0.191 nan 8.250 nan 0.000 0.494 183 D N 0.787 121.221 120.400 0.057 0.000 2.362 183 D HA 0.193 4.833 4.640 -0.000 0.000 0.242 183 D C -0.390 175.946 176.300 0.059 0.000 1.132 183 D CA 0.074 54.115 54.000 0.069 0.000 0.907 183 D CB 0.887 41.727 40.800 0.067 0.000 1.195 183 D HN 0.550 nan 8.370 nan 0.000 0.429 184 A N 1.740 124.605 122.820 0.074 0.000 2.440 184 A HA 0.344 4.664 4.320 -0.000 0.000 0.251 184 A C 0.095 177.638 177.584 -0.068 0.000 1.089 184 A CA -0.388 51.647 52.037 -0.003 0.000 0.779 184 A CB 0.034 19.050 19.000 0.026 0.000 1.022 184 A HN 0.565 nan 8.150 nan 0.000 0.492 185 E N 1.880 122.001 120.200 -0.132 0.000 2.155 185 E HA 0.412 4.762 4.350 -0.000 0.000 0.264 185 E C -1.506 174.974 176.600 -0.201 0.000 0.886 185 E CA -0.627 55.704 56.400 -0.116 0.000 0.752 185 E CB 1.170 30.832 29.700 -0.064 0.000 1.133 185 E HN 0.541 nan 8.360 nan 0.000 0.414 186 Y N 5.056 125.141 120.300 -0.359 0.000 2.383 186 Y HA 0.350 4.900 4.550 -0.000 0.000 0.344 186 Y C -1.180 174.618 175.900 -0.171 0.000 0.986 186 Y CA -0.744 57.111 58.100 -0.409 0.000 1.175 186 Y CB 0.419 38.606 38.460 -0.455 0.000 1.152 186 Y HN 0.605 nan 8.280 nan 0.000 0.511 190 N N 3.021 121.659 118.700 -0.104 0.000 2.738 190 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 190 N C -0.015 175.486 175.510 -0.015 0.000 1.047 190 N CA 1.209 54.235 53.050 -0.040 0.000 0.707 190 N CB -1.543 36.920 38.487 -0.038 0.000 0.937 190 N HN 0.718 nan 8.380 nan 0.000 0.545 191 Y N -0.152 120.074 120.300 -0.124 0.000 2.315 191 Y HA 0.043 4.593 4.550 -0.000 0.000 0.288 191 Y C 0.469 176.330 175.900 -0.066 0.000 1.154 191 Y CA 1.245 59.283 58.100 -0.103 0.000 1.229 191 Y CB 0.341 38.737 38.460 -0.108 0.000 0.980 191 Y HN 0.338 nan 8.280 nan 0.000 0.540 192 L N 0.305 121.488 121.223 -0.067 0.000 2.431 192 L HA 0.346 4.686 4.340 -0.000 0.000 0.266 192 L C -0.636 176.201 176.870 -0.055 0.000 0.978 192 L CA -0.511 54.258 54.840 -0.117 0.000 0.822 192 L CB 2.376 44.411 42.059 -0.041 0.000 1.310 192 L HN 0.028 nan 8.230 nan 0.000 0.409 193 T N -2.149 112.376 114.554 -0.049 0.000 3.542 193 T HA 0.289 4.639 4.350 -0.000 0.000 0.276 193 T C -1.963 172.748 174.700 0.017 0.000 1.412 193 T CA -0.951 61.137 62.100 -0.020 0.000 1.664 193 T CB 0.590 69.444 68.868 -0.023 0.000 0.863 193 T HN 0.419 nan 8.240 nan 0.000 0.661 194 P HA 0.212 nan 4.420 nan 0.000 0.249 194 P C -0.268 177.170 177.300 0.230 0.000 1.241 194 P CA -0.048 63.153 63.100 0.169 0.000 0.781 194 P CB 0.161 32.041 31.700 0.300 0.000 1.088 195 N N 0.283 119.057 118.700 0.124 0.000 2.644 195 N HA 0.140 4.880 4.740 -0.000 0.000 0.313 195 N C -0.615 174.939 175.510 0.074 0.000 1.863 195 N CA -0.197 52.930 53.050 0.129 0.000 0.918 195 N CB 1.557 40.094 38.487 0.084 0.000 1.320 195 N HN -0.075 nan 8.380 nan 0.000 0.490 196 V N 0.977 120.929 119.914 0.062 0.000 2.614 196 V HA 0.198 4.318 4.120 -0.000 0.000 0.291 196 V C 1.230 177.349 176.094 0.042 0.000 1.049 196 V CA -0.498 61.826 62.300 0.040 0.000 1.038 196 V CB 1.343 33.183 31.823 0.028 0.000 0.980 196 V HN 0.191 nan 8.190 nan 0.000 0.481 197 R N 3.717 124.238 120.500 0.036 0.000 2.489 197 R HA 0.112 4.452 4.340 -0.000 0.000 0.287 197 R C 0.562 176.880 176.300 0.030 0.000 1.053 197 R CA -0.151 55.970 56.100 0.035 0.000 1.036 197 R CB 0.563 30.883 30.300 0.032 0.000 0.966 197 R HN 0.972 nan 8.270 nan 0.000 0.432 198 E N 2.289 122.506 120.200 0.029 0.000 2.408 198 E HA -0.027 4.323 4.350 -0.000 0.000 0.259 198 E C -0.407 176.207 176.600 0.023 0.000 1.110 198 E CA -0.456 55.958 56.400 0.022 0.000 0.929 198 E CB 0.636 30.348 29.700 0.020 0.000 0.971 198 E HN 0.484 nan 8.360 nan 0.000 0.438 199 E N 1.343 121.553 120.200 0.017 0.000 2.414 199 E HA -0.044 4.306 4.350 -0.000 0.000 0.263 199 E C -0.449 176.165 176.600 0.023 0.000 1.000 199 E CA -0.162 56.248 56.400 0.016 0.000 0.914 199 E CB 0.656 30.360 29.700 0.006 0.000 0.948 199 E HN 0.286 nan 8.360 nan 0.000 0.444 200 K N 2.880 123.300 120.400 0.033 0.000 2.319 200 K HA -0.074 4.246 4.320 -0.000 0.000 0.265 200 K C 0.768 177.384 176.600 0.026 0.000 1.000 200 K CA -0.091 56.229 56.287 0.055 0.000 0.943 200 K CB 0.585 33.148 32.500 0.105 0.000 0.950 200 K HN 0.489 nan 8.250 nan 0.000 0.485 201 Q N 1.362 121.185 119.800 0.038 0.000 2.369 201 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 201 Q C -0.222 175.745 176.000 -0.055 0.000 0.963 201 Q CA 1.492 57.298 55.803 0.005 0.000 0.894 201 Q CB 0.245 29.000 28.738 0.029 0.000 0.965 201 Q HN 0.404 nan 8.270 nan 0.000 0.475 202 K N -1.721 118.612 120.400 -0.112 0.000 2.579 202 K HA 0.401 4.721 4.320 -0.000 0.000 0.284 202 K C -1.592 174.723 176.600 -0.475 0.000 0.990 202 K CA -0.572 55.526 56.287 -0.314 0.000 0.880 202 K CB 1.668 33.910 32.500 -0.430 0.000 1.488 202 K HN -0.095 nan 8.250 nan 0.000 0.425 203 S N 1.185 116.587 115.700 -0.497 0.000 2.462 203 S HA 0.396 4.866 4.470 -0.000 0.000 0.294 203 S C -0.597 173.612 174.600 -0.651 0.000 1.144 203 S CA -0.446 57.510 58.200 -0.406 0.000 1.088 203 S CB 0.372 63.442 63.200 -0.216 0.000 1.009 203 S HN 0.544 nan 8.310 nan 0.000 0.484 204 Y N 2.479 122.663 120.300 -0.194 0.000 2.571 204 Y HA 0.357 4.907 4.550 -0.000 0.000 0.275 204 Y C 1.020 176.573 175.900 -0.578 0.000 1.179 204 Y CA -0.404 57.469 58.100 -0.378 0.000 1.242 204 Y CB 0.072 38.353 38.460 -0.298 0.000 1.126 204 Y HN 0.550 nan 8.280 nan 0.000 0.524 205 K N 1.223 121.474 120.400 -0.247 0.000 2.472 205 K HA 0.040 4.360 4.320 -0.000 0.000 0.280 205 K C -0.957 175.503 176.600 -0.233 0.000 1.028 205 K CA 0.110 56.308 56.287 -0.149 0.000 1.045 205 K CB 0.139 32.600 32.500 -0.065 0.000 0.902 205 K HN 0.010 nan 8.250 nan 0.000 0.478 206 F N 5.505 125.482 119.950 0.044 0.000 2.379 206 F HA 0.284 4.811 4.527 -0.000 0.000 0.332 206 F C -1.317 174.495 175.800 0.021 0.000 1.096 206 F CA -2.040 55.982 58.000 0.036 0.000 1.105 206 F CB 0.562 39.585 39.000 0.039 0.000 1.189 206 F HN 0.509 nan 8.300 nan 0.000 0.515 207 P HA 0.161 nan 4.420 nan 0.000 0.276 207 P C -0.674 176.697 177.300 0.119 0.000 1.235 207 P CA -0.386 62.784 63.100 0.118 0.000 0.772 207 P CB 0.616 32.368 31.700 0.088 0.000 0.871 208 R N 1.571 122.121 120.500 0.083 0.000 2.638 208 R HA 0.249 4.589 4.340 -0.000 0.000 0.268 208 R C 1.401 177.727 176.300 0.044 0.000 1.006 208 R CA 1.058 57.194 56.100 0.061 0.000 1.088 208 R CB -0.453 29.873 30.300 0.044 0.000 0.950 208 R HN 0.884 nan 8.270 nan 0.000 0.419 209 G N 1.358 110.174 108.800 0.027 0.000 2.194 209 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.236 209 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.236 209 G C 0.949 175.854 174.900 0.008 0.000 0.987 209 G CA 0.407 45.516 45.100 0.014 0.000 0.635 209 G HN 0.604 nan 8.290 nan 0.000 0.520 210 T N 1.217 115.780 114.554 0.014 0.000 2.833 210 T HA 0.055 4.404 4.350 -0.000 0.000 0.269 210 T C 1.376 176.042 174.700 -0.057 0.000 1.054 210 T CA 1.818 63.917 62.100 -0.002 0.000 1.135 210 T CB -0.125 68.754 68.868 0.018 0.000 0.869 210 T HN 0.517 nan 8.240 nan 0.000 0.466 211 T N 2.608 117.114 114.554 -0.080 0.000 2.771 211 T HA 0.583 4.933 4.350 -0.000 0.000 0.291 211 T C 0.035 174.705 174.700 -0.051 0.000 0.954 211 T CA -0.684 61.362 62.100 -0.090 0.000 1.045 211 T CB 1.149 69.950 68.868 -0.111 0.000 0.917 211 T HN 0.255 nan 8.240 nan 0.000 0.484 212 A N 3.868 126.661 122.820 -0.044 0.000 2.451 212 A HA 0.492 4.812 4.320 -0.000 0.000 0.266 212 A C 0.122 177.690 177.584 -0.027 0.000 1.119 212 A CA -0.397 51.623 52.037 -0.028 0.000 0.786 212 A CB -0.026 18.959 19.000 -0.024 0.000 1.061 212 A HN 0.694 nan 8.150 nan 0.000 0.503 213 V N 4.814 124.716 119.914 -0.020 0.000 2.435 213 V HA 0.236 4.356 4.120 -0.000 0.000 0.290 213 V C 1.011 177.098 176.094 -0.012 0.000 1.030 213 V CA -0.280 62.010 62.300 -0.017 0.000 0.881 213 V CB 1.483 33.298 31.823 -0.014 0.000 0.983 213 V HN 0.951 nan 8.190 nan 0.000 0.445 214 L N 2.747 123.963 121.223 -0.012 0.000 2.200 214 L HA 0.320 4.660 4.340 -0.000 0.000 0.200 214 L C 0.934 177.800 176.870 -0.007 0.000 1.072 214 L CA 0.826 55.660 54.840 -0.009 0.000 0.787 214 L CB 0.186 42.240 42.059 -0.009 0.000 0.957 214 L HN 0.596 nan 8.230 nan 0.000 0.459 215 K N -0.045 120.351 120.400 -0.007 0.000 2.532 215 K HA 0.383 4.703 4.320 -0.000 0.000 0.265 215 K C -1.422 175.175 176.600 -0.005 0.000 0.948 215 K CA -0.575 55.709 56.287 -0.005 0.000 0.842 215 K CB 2.667 35.164 32.500 -0.005 0.000 1.392 215 K HN -0.137 nan 8.250 nan 0.000 0.436 216 E N 1.254 121.451 120.200 -0.004 0.000 2.340 216 E HA 0.534 4.884 4.350 -0.000 0.000 0.273 216 E C -1.930 174.669 176.600 -0.002 0.000 0.891 216 E CA -0.690 55.709 56.400 -0.003 0.000 0.757 216 E CB 1.919 31.617 29.700 -0.002 0.000 1.231 216 E HN 0.719 nan 8.360 nan 0.000 0.439 217 S N 2.779 118.479 115.700 -0.001 0.000 2.578 217 S HA 0.456 4.926 4.470 -0.000 0.000 0.272 217 S C -1.010 173.591 174.600 0.000 0.000 1.145 217 S CA -0.987 57.213 58.200 -0.000 0.000 0.835 217 S CB 0.629 63.829 63.200 -0.001 0.000 1.104 217 S HN 0.390 nan 8.310 nan 0.000 0.458 218 I N 2.015 122.586 120.570 0.001 0.000 2.428 218 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 218 I C -0.095 176.023 176.117 0.001 0.000 1.019 218 I CA -0.710 60.591 61.300 0.002 0.000 1.351 218 I CB 1.333 39.334 38.000 0.002 0.000 1.412 218 I HN 0.592 nan 8.210 nan 0.000 0.513 219 V N 5.757 125.672 119.914 0.002 0.000 2.439 219 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 219 V C 0.323 176.418 176.094 0.002 0.000 1.039 219 V CA -0.851 61.450 62.300 0.002 0.000 0.913 219 V CB 1.532 33.356 31.823 0.002 0.000 0.983 219 V HN 0.748 nan 8.190 nan 0.000 0.460 220 N N 4.611 123.312 118.700 0.002 0.000 2.411 220 N HA 0.243 4.983 4.740 -0.000 0.000 0.259 220 N C 0.451 175.962 175.510 0.002 0.000 1.103 220 N CA -0.204 52.847 53.050 0.002 0.000 0.954 220 N CB 0.672 39.160 38.487 0.002 0.000 1.085 220 N HN 0.527 nan 8.380 nan 0.000 0.485 221 I N 1.430 122.001 120.570 0.003 0.000 3.172 221 I HA 0.077 4.247 4.170 -0.000 0.000 0.278 221 I C 0.269 176.387 176.117 0.003 0.000 1.174 221 I CA 0.174 61.475 61.300 0.003 0.000 1.445 221 I CB -0.650 37.352 38.000 0.004 0.000 1.175 221 I HN 0.462 nan 8.210 nan 0.000 0.447 222 C N 2.896 122.198 119.300 0.003 0.000 2.593 222 C HA 0.159 4.619 4.460 -0.000 0.000 0.409 222 C C 0.766 175.757 174.990 0.002 0.000 1.304 222 C CA -0.913 58.106 59.018 0.003 0.000 2.007 222 C CB -0.367 27.374 27.740 0.003 0.000 2.614 222 C HN 0.493 nan 8.230 nan 0.000 0.585 223 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