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 3dy3_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 0.000 174.690 174.700 -0.017 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 T N 3.301 117.845 114.554 -0.016 0.000 2.949 2 T HA 0.679 5.029 4.350 -0.000 0.000 0.300 2 T C -0.422 174.278 174.700 -0.002 0.000 0.988 2 T CA -0.665 61.429 62.100 -0.011 0.000 0.993 2 T CB 0.248 69.104 68.868 -0.020 0.000 0.984 2 T HN 0.675 nan 8.240 nan 0.000 0.442 3 I N 1.115 121.690 120.570 0.008 0.000 2.608 3 I HA 0.954 5.124 4.170 -0.000 0.000 0.295 3 I C -0.580 175.555 176.117 0.031 0.000 1.049 3 I CA -1.433 59.877 61.300 0.018 0.000 1.063 3 I CB 2.050 40.060 38.000 0.017 0.000 1.248 3 I HN 0.416 nan 8.210 nan 0.000 0.424 4 V N 1.222 121.161 119.914 0.042 0.000 3.130 4 V HA 1.037 5.157 4.120 -0.000 0.000 0.310 4 V C -0.223 175.911 176.094 0.067 0.000 1.158 4 V CA -0.440 61.896 62.300 0.061 0.000 1.029 4 V CB 1.492 33.362 31.823 0.077 0.000 1.057 4 V HN 1.120 nan 8.190 nan 0.000 0.436 5 G N 0.454 109.303 108.800 0.082 0.000 2.687 5 G HA2 0.666 4.625 3.960 -0.000 0.000 0.301 5 G HA3 0.666 4.625 3.960 -0.000 0.000 0.301 5 G C -1.640 173.338 174.900 0.130 0.000 1.416 5 G CA -0.698 44.450 45.100 0.081 0.000 1.005 5 G HN 1.117 nan 8.290 nan 0.000 0.509 6 V N 2.853 122.863 119.914 0.161 0.000 2.569 6 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 6 V C -0.389 175.873 176.094 0.280 0.000 1.044 6 V CA -1.106 61.352 62.300 0.264 0.000 0.874 6 V CB 1.969 33.961 31.823 0.281 0.000 1.002 6 V HN 0.659 nan 8.190 nan 0.000 0.424 7 K N 4.422 125.026 120.400 0.339 0.000 2.174 7 K HA 0.623 4.943 4.320 -0.000 0.000 0.275 7 K C -0.716 176.097 176.600 0.355 0.000 1.015 7 K CA -0.143 56.295 56.287 0.253 0.000 0.933 7 K CB 1.790 34.452 32.500 0.270 0.000 1.025 7 K HN 0.614 nan 8.250 nan 0.000 0.463 8 F N -0.650 119.382 119.950 0.136 0.000 2.654 8 F HA 0.303 4.830 4.527 -0.000 0.000 0.334 8 F C 0.351 176.179 175.800 0.046 0.000 1.078 8 F CA -1.643 56.399 58.000 0.070 0.000 0.986 8 F CB -0.003 39.010 39.000 0.022 0.000 1.362 8 F HN 0.450 nan 8.300 nan 0.000 0.498 9 N N -0.195 118.673 118.700 0.281 0.000 2.695 9 N HA -0.001 4.739 4.740 -0.000 0.000 0.315 9 N C -2.498 173.022 175.510 0.018 0.000 1.166 9 N CA -0.872 52.252 53.050 0.124 0.000 1.166 9 N CB -1.337 37.228 38.487 0.129 0.000 1.407 9 N HN 0.409 nan 8.380 nan 0.000 0.529 10 P HA 0.022 nan 4.420 nan 0.000 0.234 10 P C 0.498 177.850 177.300 0.087 0.000 1.457 10 P CA 0.409 63.556 63.100 0.077 0.000 0.891 10 P CB -0.322 31.419 31.700 0.068 0.000 1.734 11 G N -1.080 107.000 108.800 -1.199 0.000 3.217 11 G HA2 0.643 4.603 3.960 -0.000 0.000 0.213 11 G HA3 0.643 4.603 3.960 -0.000 0.000 0.213 11 G C -1.324 172.943 174.900 -1.055 0.000 1.294 11 G CA -0.469 43.972 45.100 -1.098 0.000 0.987 11 G HN 0.179 nan 8.290 nan 0.000 0.584 12 V N -1.333 118.294 119.914 -0.479 0.000 3.048 12 V HA 0.725 4.845 4.120 -0.000 0.000 0.303 12 V C -1.410 174.758 176.094 0.123 0.000 1.214 12 V CA -0.636 61.597 62.300 -0.111 0.000 0.984 12 V CB 1.887 33.647 31.823 -0.105 0.000 1.054 12 V HN 1.188 nan 8.190 nan 0.000 0.430 13 V N 7.241 127.261 119.914 0.176 0.000 2.789 13 V HA 0.803 4.923 4.120 -0.000 0.000 0.311 13 V C -0.906 175.229 176.094 0.068 0.000 1.073 13 V CA -0.381 61.988 62.300 0.116 0.000 0.921 13 V CB 1.876 33.767 31.823 0.113 0.000 1.009 13 V HN 1.061 nan 8.190 nan 0.000 0.426 14 I N 3.959 124.546 120.570 0.027 0.000 2.647 14 I HA 1.034 5.204 4.170 -0.000 0.000 0.295 14 I C -0.432 175.693 176.117 0.013 0.000 1.078 14 I CA -0.714 60.609 61.300 0.039 0.000 1.048 14 I CB 1.911 39.951 38.000 0.066 0.000 1.239 14 I HN 0.880 nan 8.210 nan 0.000 0.421 15 A N 3.832 126.665 122.820 0.021 0.000 2.527 15 A HA 1.045 5.365 4.320 -0.000 0.000 0.293 15 A C -0.985 176.612 177.584 0.022 0.000 1.117 15 A CA -0.291 51.752 52.037 0.010 0.000 0.723 15 A CB 1.861 20.856 19.000 -0.008 0.000 1.313 15 A HN 1.545 nan 8.150 nan 0.000 0.411 16 A N 0.456 123.287 122.820 0.019 0.000 2.610 16 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 16 A C -1.093 176.490 177.584 -0.001 0.000 1.086 16 A CA -0.132 51.912 52.037 0.010 0.000 0.677 16 A CB 0.863 19.869 19.000 0.011 0.000 1.278 16 A HN 1.113 nan 8.150 nan 0.000 0.414 17 D N -0.650 119.739 120.400 -0.019 0.000 2.478 17 D HA 0.383 5.022 4.640 -0.000 0.000 0.269 17 D C 0.719 177.006 176.300 -0.021 0.000 1.232 17 D CA 0.596 54.570 54.000 -0.042 0.000 1.059 17 D CB 0.748 41.505 40.800 -0.071 0.000 1.104 17 D HN 0.691 nan 8.370 nan 0.000 0.566 18 T N -4.121 110.415 114.554 -0.030 0.000 3.145 18 T HA 0.155 4.505 4.350 -0.000 0.000 0.281 18 T C 0.747 175.444 174.700 -0.006 0.000 1.003 18 T CA -0.643 61.453 62.100 -0.006 0.000 0.901 18 T CB 0.092 68.959 68.868 -0.001 0.000 1.112 18 T HN 0.437 nan 8.240 nan 0.000 0.535 19 R N 1.493 121.981 120.500 -0.020 0.000 2.308 19 R HA 0.546 4.886 4.340 -0.000 0.000 0.305 19 R C -0.822 175.479 176.300 0.001 0.000 1.053 19 R CA -0.180 55.912 56.100 -0.013 0.000 0.957 19 R CB 0.733 31.016 30.300 -0.028 0.000 1.022 19 R HN 0.187 nan 8.270 nan 0.000 0.461 20 S N 2.599 118.305 115.700 0.010 0.000 2.478 20 S HA 0.422 4.892 4.470 -0.000 0.000 0.312 20 S C -0.927 173.681 174.600 0.013 0.000 1.094 20 S CA -0.504 57.706 58.200 0.017 0.000 1.081 20 S CB 1.326 64.542 63.200 0.026 0.000 1.007 20 S HN 0.729 nan 8.310 nan 0.000 0.475 21 T N 2.256 116.817 114.554 0.013 0.000 2.900 21 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 21 T C -1.287 173.420 174.700 0.012 0.000 1.044 21 T CA -0.866 61.240 62.100 0.011 0.000 0.995 21 T CB 1.549 70.422 68.868 0.008 0.000 1.072 21 T HN 0.612 nan 8.240 nan 0.000 0.473 22 Q N 2.276 122.083 119.800 0.011 0.000 2.456 22 Q HA 0.525 4.865 4.340 -0.000 0.000 0.252 22 Q C 0.970 176.976 176.000 0.010 0.000 1.042 22 Q CA -0.659 55.151 55.803 0.011 0.000 0.766 22 Q CB 1.201 29.945 28.738 0.010 0.000 1.196 22 Q HN 1.317 nan 8.270 nan 0.000 0.504 23 G N 4.134 112.940 108.800 0.010 0.000 2.565 23 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.295 23 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.295 23 G C -1.677 173.228 174.900 0.009 0.000 1.165 23 G CA 0.119 45.224 45.100 0.009 0.000 0.977 23 G HN 0.598 nan 8.290 nan 0.000 0.546 24 P HA 0.392 nan 4.420 nan 0.000 0.274 24 P C 0.086 177.392 177.300 0.009 0.000 1.352 24 P CA 0.012 63.117 63.100 0.009 0.000 0.947 24 P CB 0.398 32.104 31.700 0.009 0.000 1.437 25 I N 0.850 121.425 120.570 0.009 0.000 2.392 25 I HA 0.173 4.343 4.170 -0.000 0.000 0.295 25 I C 0.434 176.556 176.117 0.009 0.000 0.985 25 I CA -1.152 60.153 61.300 0.008 0.000 1.221 25 I CB 2.041 40.045 38.000 0.008 0.000 1.366 25 I HN -0.319 nan 8.210 nan 0.000 0.467 26 V N 6.572 126.492 119.914 0.009 0.000 2.372 26 V HA 0.227 4.347 4.120 -0.000 0.000 0.261 26 V C 1.217 177.317 176.094 0.010 0.000 1.055 26 V CA -0.065 62.240 62.300 0.009 0.000 0.930 26 V CB 0.565 32.393 31.823 0.008 0.000 1.031 26 V HN 1.005 nan 8.190 nan 0.000 0.479 27 A N 3.875 126.702 122.820 0.012 0.000 1.843 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.213 27 A C 1.068 178.662 177.584 0.015 0.000 1.202 27 A CA 0.869 52.914 52.037 0.013 0.000 0.607 27 A CB -0.034 18.975 19.000 0.014 0.000 0.847 27 A HN 0.681 nan 8.150 nan 0.000 0.445 28 D N -0.891 119.519 120.400 0.017 0.000 2.381 28 D HA 0.367 5.007 4.640 -0.000 0.000 0.235 28 D C 0.264 176.574 176.300 0.016 0.000 1.068 28 D CA -0.322 53.690 54.000 0.020 0.000 0.832 28 D CB 1.240 42.056 40.800 0.027 0.000 1.101 28 D HN 0.159 nan 8.370 nan 0.000 0.515 29 K N 2.076 122.484 120.400 0.014 0.000 2.432 29 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 29 K C 0.593 177.197 176.600 0.007 0.000 1.038 29 K CA 0.271 56.563 56.287 0.008 0.000 0.986 29 K CB 0.250 32.756 32.500 0.009 0.000 0.782 29 K HN 0.343 nan 8.250 nan 0.000 0.485 30 N N 0.897 119.606 118.700 0.016 0.000 2.639 30 N HA 0.044 4.784 4.740 -0.000 0.000 0.265 30 N C -0.786 174.746 175.510 0.037 0.000 1.689 30 N CA -0.444 52.618 53.050 0.020 0.000 0.813 30 N CB 0.388 38.886 38.487 0.019 0.000 1.353 30 N HN 0.133 nan 8.380 nan 0.000 0.510 31 C N 0.125 119.449 119.300 0.041 0.000 2.422 31 C HA 0.883 5.343 4.460 -0.000 0.000 0.364 31 C C 0.989 176.026 174.990 0.078 0.000 1.251 31 C CA -0.500 58.554 59.018 0.061 0.000 2.441 31 C CB 0.379 28.155 27.740 0.061 0.000 2.393 31 C HN 0.482 nan 8.230 nan 0.000 0.606 32 A N 1.700 124.587 122.820 0.112 0.000 2.253 32 A HA 0.509 4.829 4.320 -0.000 0.000 0.316 32 A C 0.691 178.334 177.584 0.098 0.000 1.327 32 A CA -0.600 51.523 52.037 0.143 0.000 0.917 32 A CB 0.147 19.280 19.000 0.222 0.000 1.162 32 A HN 0.963 nan 8.150 nan 0.000 0.535 33 K N 1.637 122.052 120.400 0.025 0.000 2.404 33 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 33 K C -0.534 175.819 176.600 -0.411 0.000 1.023 33 K CA 0.051 56.268 56.287 -0.117 0.000 1.094 33 K CB 0.067 32.541 32.500 -0.042 0.000 0.841 33 K HN 0.451 nan 8.250 nan 0.000 0.523 34 L N 2.927 124.050 121.223 -0.167 0.000 2.282 34 L HA 0.135 4.475 4.340 -0.000 0.000 0.287 34 L C -0.159 176.658 176.870 -0.089 0.000 1.075 34 L CA -0.034 54.769 54.840 -0.061 0.000 0.839 34 L CB -0.127 42.096 42.059 0.274 0.000 1.219 34 L HN 0.123 nan 8.230 nan 0.000 0.434 35 H N 2.762 121.861 119.070 0.048 0.000 2.525 35 H HA 0.488 5.044 4.556 -0.000 0.000 0.340 35 H C -0.226 174.838 175.328 -0.440 0.000 1.168 35 H CA -0.820 55.127 56.048 -0.169 0.000 1.247 35 H CB 1.509 31.192 29.762 -0.131 0.000 1.568 35 H HN 0.377 nan 8.280 nan 0.000 0.536 36 R N 1.383 121.507 120.500 -0.627 0.000 2.393 36 R HA 0.316 4.656 4.340 -0.000 0.000 0.310 36 R C 0.425 176.421 176.300 -0.506 0.000 0.968 36 R CA -0.349 55.115 56.100 -1.060 0.000 0.867 36 R CB 0.576 30.063 30.300 -1.354 0.000 1.124 36 R HN 0.629 nan 8.270 nan 0.000 0.450 37 I N 1.421 121.757 120.570 -0.391 0.000 3.081 37 I HA 0.023 4.193 4.170 -0.000 0.000 0.274 37 I C 0.300 176.309 176.117 -0.180 0.000 1.178 37 I CA 0.378 61.556 61.300 -0.204 0.000 1.460 37 I CB 0.466 38.403 38.000 -0.105 0.000 1.137 37 I HN 0.672 nan 8.210 nan 0.000 0.443 38 S N -1.444 114.131 115.700 -0.208 0.000 2.611 38 S HA 0.365 4.835 4.470 -0.000 0.000 0.268 38 S C -2.440 172.098 174.600 -0.104 0.000 1.156 38 S CA -1.022 57.109 58.200 -0.115 0.000 0.817 38 S CB 1.345 64.529 63.200 -0.027 0.000 1.122 38 S HN -0.299 nan 8.310 nan 0.000 0.466 39 P HA -0.106 nan 4.420 nan 0.000 0.217 39 P C 0.354 177.827 177.300 0.288 0.000 1.158 39 P CA 1.677 64.845 63.100 0.113 0.000 0.887 39 P CB -0.022 31.741 31.700 0.104 0.000 0.792 40 K N -1.332 119.200 120.400 0.220 0.000 2.593 40 K HA 0.299 4.619 4.320 -0.000 0.000 0.208 40 K C -0.035 176.743 176.600 0.297 0.000 1.051 40 K CA -0.058 56.400 56.287 0.286 0.000 1.111 40 K CB 0.382 32.988 32.500 0.176 0.000 0.849 40 K HN 0.180 nan 8.250 nan 0.000 0.479 41 I N 1.036 121.767 120.570 0.268 0.000 2.493 41 I HA 0.281 4.451 4.170 -0.000 0.000 0.279 41 I C -1.103 175.105 176.117 0.152 0.000 1.045 41 I CA -0.814 60.611 61.300 0.209 0.000 1.106 41 I CB 0.786 38.844 38.000 0.096 0.000 1.216 41 I HN -0.012 nan 8.210 nan 0.000 0.459 42 W N 5.304 126.619 121.300 0.025 0.000 2.497 42 W HA 0.683 5.343 4.660 -0.000 0.000 0.359 42 W C -0.020 176.510 176.519 0.019 0.000 1.131 42 W CA -0.553 56.797 57.345 0.009 0.000 1.280 42 W CB 1.267 30.723 29.460 -0.007 0.000 1.319 42 W HN 0.335 nan 8.180 nan 0.000 0.626 43 C N 1.546 120.964 119.300 0.196 0.000 2.898 43 C HA 0.928 5.388 4.460 -0.000 0.000 0.304 43 C C -0.806 174.213 174.990 0.047 0.000 1.237 43 C CA -0.465 58.626 59.018 0.122 0.000 1.529 43 C CB 0.336 28.140 27.740 0.107 0.000 2.021 43 C HN 0.765 nan 8.230 nan 0.000 0.474 44 A N 2.709 125.548 122.820 0.032 0.000 2.422 44 A HA 0.939 5.259 4.320 -0.000 0.000 0.302 44 A C -0.398 177.198 177.584 0.021 0.000 1.041 44 A CA 0.183 52.193 52.037 -0.046 0.000 0.708 44 A CB 1.403 20.404 19.000 0.000 0.000 1.257 44 A HN 1.700 nan 8.150 nan 0.000 0.414 45 G N -0.433 108.385 108.800 0.030 0.000 2.642 45 G HA2 0.900 4.860 3.960 -0.000 0.000 0.293 45 G HA3 0.900 4.860 3.960 -0.000 0.000 0.293 45 G C -0.655 174.300 174.900 0.093 0.000 1.341 45 G CA 0.017 45.177 45.100 0.100 0.000 0.916 45 G HN 1.808 nan 8.290 nan 0.000 0.474 46 A N -1.279 121.609 122.820 0.115 0.000 2.532 46 A HA 1.096 5.416 4.320 -0.000 0.000 0.290 46 A C 0.431 178.116 177.584 0.168 0.000 1.143 46 A CA 0.345 52.437 52.037 0.091 0.000 0.728 46 A CB 1.322 20.336 19.000 0.024 0.000 1.317 46 A HN 2.737 nan 8.150 nan 0.000 0.414 47 G N -0.891 107.980 108.800 0.119 0.000 2.548 47 G HA2 0.165 4.125 3.960 -0.000 0.000 0.208 47 G HA3 0.165 4.125 3.960 -0.000 0.000 0.208 47 G C -0.056 174.920 174.900 0.127 0.000 1.308 47 G CA -0.203 45.013 45.100 0.195 0.000 0.924 47 G HN 1.648 nan 8.290 nan 0.000 0.540 48 T N 1.858 116.484 114.554 0.120 0.000 2.708 48 T HA 0.402 4.752 4.350 -0.000 0.000 0.271 48 T C 1.861 176.590 174.700 0.049 0.000 0.985 48 T CA 1.220 63.358 62.100 0.063 0.000 1.229 48 T CB 0.744 69.637 68.868 0.041 0.000 0.934 48 T HN 1.745 nan 8.240 nan 0.000 0.522 49 A N 4.568 127.414 122.820 0.044 0.000 1.873 49 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 49 A C 2.626 180.216 177.584 0.010 0.000 1.193 49 A CA 1.883 53.945 52.037 0.042 0.000 0.629 49 A CB -1.199 17.825 19.000 0.040 0.000 0.826 49 A HN 0.935 nan 8.150 nan 0.000 0.447 50 A N -0.416 122.401 122.820 -0.004 0.000 1.948 50 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 50 A C 1.790 179.346 177.584 -0.046 0.000 1.177 50 A CA 2.210 54.230 52.037 -0.028 0.000 0.636 50 A CB -0.673 18.313 19.000 -0.024 0.000 0.815 50 A HN 0.515 nan 8.150 nan 0.000 0.449 51 D N -0.696 119.685 120.400 -0.033 0.000 2.097 51 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 51 D C 2.422 178.691 176.300 -0.052 0.000 0.984 51 D CA 2.187 56.157 54.000 -0.049 0.000 0.826 51 D CB -0.661 40.114 40.800 -0.043 0.000 0.973 51 D HN 0.625 nan 8.370 nan 0.000 0.460 52 T N -1.130 113.413 114.554 -0.019 0.000 2.867 52 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 52 T C 1.823 176.465 174.700 -0.096 0.000 1.057 52 T CA 1.298 63.396 62.100 -0.003 0.000 1.136 52 T CB -0.016 68.909 68.868 0.096 0.000 0.874 52 T HN -0.082 nan 8.240 nan 0.000 0.466 53 E N 2.193 122.302 120.200 -0.151 0.000 2.046 53 E HA 0.138 4.488 4.350 -0.000 0.000 0.190 53 E C 2.368 178.833 176.600 -0.224 0.000 0.982 53 E CA 1.433 57.654 56.400 -0.298 0.000 0.800 53 E CB -0.946 28.624 29.700 -0.216 0.000 0.756 53 E HN 0.574 nan 8.360 nan 0.000 0.449 54 A N 0.237 122.968 122.820 -0.147 0.000 1.902 54 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 54 A C 2.549 180.047 177.584 -0.143 0.000 1.181 54 A CA 1.618 53.578 52.037 -0.129 0.000 0.623 54 A CB -0.952 17.989 19.000 -0.100 0.000 0.818 54 A HN 0.236 nan 8.150 nan 0.000 0.443 55 V N -0.577 119.258 119.914 -0.132 0.000 2.515 55 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 55 V C 2.633 178.634 176.094 -0.156 0.000 1.058 55 V CA 2.596 64.805 62.300 -0.151 0.000 1.064 55 V CB -0.631 31.141 31.823 -0.085 0.000 0.675 55 V HN 0.620 nan 8.190 nan 0.000 0.461 56 T N -0.420 114.049 114.554 -0.142 0.000 2.788 56 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 56 T C 1.765 176.373 174.700 -0.155 0.000 1.044 56 T CA 1.795 63.815 62.100 -0.133 0.000 1.139 56 T CB -0.109 68.663 68.868 -0.160 0.000 0.867 56 T HN 0.618 nan 8.240 nan 0.000 0.454 57 Q N -0.167 119.531 119.800 -0.170 0.000 2.212 57 Q HA 0.108 4.447 4.340 -0.000 0.000 0.199 57 Q C 2.241 178.158 176.000 -0.139 0.000 0.950 57 Q CA 0.530 56.242 55.803 -0.151 0.000 0.863 57 Q CB -0.185 28.466 28.738 -0.145 0.000 0.944 57 Q HN 0.323 nan 8.270 nan 0.000 0.465 58 L N 0.786 121.912 121.223 -0.161 0.000 1.994 58 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 58 L C 1.910 178.678 176.870 -0.169 0.000 1.071 58 L CA 1.665 56.400 54.840 -0.175 0.000 0.745 58 L CB -0.406 41.497 42.059 -0.260 0.000 0.892 58 L HN 0.093 nan 8.230 nan 0.000 0.431 59 I N 0.336 120.795 120.570 -0.186 0.000 2.315 59 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 59 I C 2.525 178.573 176.117 -0.114 0.000 1.117 59 I CA 1.378 62.587 61.300 -0.151 0.000 1.404 59 I CB -1.531 36.384 38.000 -0.141 0.000 1.071 59 I HN 0.351 nan 8.210 nan 0.000 0.419 60 G N -1.028 107.702 108.800 -0.116 0.000 2.446 60 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 60 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 60 G C 1.854 176.705 174.900 -0.083 0.000 1.168 60 G CA 1.162 46.199 45.100 -0.105 0.000 0.771 60 G HN 0.433 nan 8.290 nan 0.000 0.551 61 S N 0.604 116.254 115.700 -0.084 0.000 2.368 61 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 61 S C 2.332 176.907 174.600 -0.042 0.000 1.030 61 S CA 1.594 59.757 58.200 -0.061 0.000 0.999 61 S CB -0.381 62.780 63.200 -0.064 0.000 0.844 61 S HN 0.387 nan 8.310 nan 0.000 0.459 62 N N 1.394 120.061 118.700 -0.055 0.000 2.188 62 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 62 N C 1.740 177.246 175.510 -0.005 0.000 1.018 62 N CA 0.997 54.025 53.050 -0.038 0.000 0.858 62 N CB -0.433 38.013 38.487 -0.069 0.000 0.989 62 N HN 0.369 nan 8.380 nan 0.000 0.426 63 I N 1.737 122.291 120.570 -0.026 0.000 2.226 63 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 63 I C 2.387 178.539 176.117 0.058 0.000 1.100 63 I CA 1.036 62.339 61.300 0.005 0.000 1.374 63 I CB -0.791 37.192 38.000 -0.027 0.000 1.057 63 I HN 0.289 nan 8.210 nan 0.000 0.413 64 E N 1.077 121.290 120.200 0.022 0.000 2.031 64 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 64 E C 2.443 179.074 176.600 0.053 0.000 0.994 64 E CA 1.204 57.620 56.400 0.027 0.000 0.800 64 E CB -0.095 29.604 29.700 -0.002 0.000 0.752 64 E HN 0.406 nan 8.360 nan 0.000 0.447 65 L N 0.516 121.771 121.223 0.052 0.000 2.079 65 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 65 L C 2.904 179.844 176.870 0.116 0.000 1.081 65 L CA 1.493 56.376 54.840 0.070 0.000 0.752 65 L CB -0.790 41.299 42.059 0.050 0.000 0.896 65 L HN 0.414 nan 8.230 nan 0.000 0.433 66 H N -0.705 118.375 119.070 0.017 0.000 2.353 66 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 66 H C 2.488 177.862 175.328 0.077 0.000 1.090 66 H CA 1.766 57.828 56.048 0.023 0.000 1.327 66 H CB 0.334 30.084 29.762 -0.021 0.000 1.383 66 H HN 0.250 nan 8.280 nan 0.000 0.508 67 S N -0.007 115.759 115.700 0.110 0.000 2.359 67 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 67 S C 2.250 176.860 174.600 0.017 0.000 1.035 67 S CA 1.106 59.338 58.200 0.053 0.000 1.018 67 S CB -0.260 62.981 63.200 0.069 0.000 0.876 67 S HN 0.260 nan 8.310 nan 0.000 0.448 68 L N 0.550 121.796 121.223 0.037 0.000 2.046 68 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 68 L C 2.178 179.058 176.870 0.017 0.000 1.077 68 L CA 1.816 56.670 54.840 0.024 0.000 0.747 68 L CB -1.673 40.407 42.059 0.034 0.000 0.896 68 L HN 0.504 nan 8.230 nan 0.000 0.432 69 Y N 0.658 120.904 120.300 -0.091 0.000 2.181 69 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 69 Y C 2.590 178.404 175.900 -0.144 0.000 1.146 69 Y CA 2.084 60.118 58.100 -0.111 0.000 1.164 69 Y CB -0.194 38.193 38.460 -0.121 0.000 0.982 69 Y HN 0.360 nan 8.280 nan 0.000 0.515 70 T N -3.879 110.686 114.554 0.019 0.000 3.107 70 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 70 T C 0.822 175.489 174.700 -0.054 0.000 1.096 70 T CA 0.496 62.570 62.100 -0.044 0.000 1.012 70 T CB -0.478 68.290 68.868 -0.168 0.000 0.977 70 T HN 0.237 nan 8.240 nan 0.000 0.527 71 S N 0.941 116.611 115.700 -0.050 0.000 3.682 71 S HA -0.154 4.316 4.470 -0.000 0.000 0.354 71 S C 0.049 174.642 174.600 -0.012 0.000 1.034 71 S CA 0.453 58.633 58.200 -0.033 0.000 1.084 71 S CB -1.400 61.773 63.200 -0.045 0.000 0.903 71 S HN 0.781 nan 8.310 nan 0.000 0.470 72 R N 0.213 120.712 120.500 -0.002 0.000 2.771 72 R HA 0.393 4.733 4.340 -0.000 0.000 0.274 72 R C -0.624 175.702 176.300 0.043 0.000 0.987 72 R CA -1.043 55.070 56.100 0.022 0.000 0.908 72 R CB 0.917 31.234 30.300 0.029 0.000 1.213 72 R HN 0.095 nan 8.270 nan 0.000 0.468 73 E N 2.339 122.570 120.200 0.051 0.000 2.413 73 E HA 0.096 4.446 4.350 -0.000 0.000 0.263 73 E C -2.161 174.487 176.600 0.080 0.000 1.015 73 E CA -1.532 54.905 56.400 0.062 0.000 0.916 73 E CB 0.335 30.073 29.700 0.063 0.000 0.947 73 E HN 0.227 nan 8.360 nan 0.000 0.440 74 P HA 0.057 nan 4.420 nan 0.000 0.268 74 P C -0.358 176.988 177.300 0.077 0.000 1.205 74 P CA 0.402 63.555 63.100 0.088 0.000 0.771 74 P CB 0.573 32.311 31.700 0.063 0.000 0.858 75 R N 1.730 122.266 120.500 0.059 0.000 2.532 75 R HA 0.285 4.625 4.340 -0.000 0.000 0.295 75 R C 1.063 177.365 176.300 0.004 0.000 0.968 75 R CA -0.876 55.244 56.100 0.034 0.000 0.916 75 R CB 1.165 31.471 30.300 0.010 0.000 1.124 75 R HN 0.174 nan 8.270 nan 0.000 0.463 76 V N 2.258 122.177 119.914 0.008 0.000 2.343 76 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 76 V C 2.294 178.391 176.094 0.005 0.000 1.051 76 V CA 2.105 64.440 62.300 0.057 0.000 1.036 76 V CB -0.473 31.446 31.823 0.160 0.000 0.654 76 V HN 0.773 nan 8.190 nan 0.000 0.451 77 V N -2.276 117.572 119.914 -0.110 0.000 2.568 77 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 77 V C 2.225 178.214 176.094 -0.174 0.000 1.072 77 V CA 2.217 64.401 62.300 -0.194 0.000 1.084 77 V CB -1.047 30.660 31.823 -0.193 0.000 0.676 77 V HN 0.467 nan 8.190 nan 0.000 0.469 78 S N 1.040 116.662 115.700 -0.130 0.000 2.357 78 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 78 S C 2.318 176.833 174.600 -0.142 0.000 1.031 78 S CA 1.464 59.570 58.200 -0.157 0.000 0.982 78 S CB -0.586 62.505 63.200 -0.182 0.000 0.853 78 S HN 0.873 nan 8.310 nan 0.000 0.458 79 A N 1.197 123.960 122.820 -0.095 0.000 1.940 79 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 79 A C 2.117 179.652 177.584 -0.081 0.000 1.176 79 A CA 1.344 53.337 52.037 -0.073 0.000 0.631 79 A CB -0.683 18.303 19.000 -0.022 0.000 0.814 79 A HN 0.412 nan 8.150 nan 0.000 0.446 80 L N -0.902 120.255 121.223 -0.110 0.000 2.027 80 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 80 L C 2.554 179.325 176.870 -0.164 0.000 1.074 80 L CA 2.491 57.229 54.840 -0.169 0.000 0.745 80 L CB -0.504 41.320 42.059 -0.392 0.000 0.898 80 L HN 0.470 nan 8.230 nan 0.000 0.433 81 Q N -1.105 118.592 119.800 -0.173 0.000 2.079 81 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 81 Q C 2.134 178.076 176.000 -0.096 0.000 0.974 81 Q CA 1.995 57.712 55.803 -0.143 0.000 0.840 81 Q CB -0.138 28.510 28.738 -0.150 0.000 0.898 81 Q HN 0.515 nan 8.270 nan 0.000 0.430 82 M N -0.760 118.780 119.600 -0.100 0.000 2.132 82 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 82 M C 1.940 178.224 176.300 -0.028 0.000 1.065 82 M CA 1.197 56.453 55.300 -0.074 0.000 1.122 82 M CB -0.250 32.283 32.600 -0.112 0.000 1.365 82 M HN 0.211 nan 8.290 nan 0.000 0.411 83 L N 0.594 121.794 121.223 -0.040 0.000 2.005 83 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 83 L C 2.647 179.552 176.870 0.058 0.000 1.072 83 L CA 1.659 56.498 54.840 -0.002 0.000 0.744 83 L CB -0.677 41.369 42.059 -0.022 0.000 0.895 83 L HN 0.323 nan 8.230 nan 0.000 0.433 84 K N -0.084 120.327 120.400 0.018 0.000 2.057 84 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 84 K C 1.892 178.550 176.600 0.096 0.000 1.049 84 K CA 1.576 57.887 56.287 0.040 0.000 0.931 84 K CB -0.406 32.080 32.500 -0.023 0.000 0.714 84 K HN 0.342 nan 8.250 nan 0.000 0.440 85 Q N -0.396 119.447 119.800 0.071 0.000 2.224 85 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 85 Q C 1.951 178.069 176.000 0.197 0.000 0.970 85 Q CA 1.577 57.446 55.803 0.110 0.000 0.865 85 Q CB -0.234 28.531 28.738 0.045 0.000 0.922 85 Q HN 0.602 nan 8.270 nan 0.000 0.445 86 H N 0.864 119.989 119.070 0.092 0.000 2.317 86 H HA 0.010 4.566 4.556 -0.000 0.000 0.304 86 H C 1.844 177.289 175.328 0.195 0.000 1.067 86 H CA 1.230 57.358 56.048 0.133 0.000 1.352 86 H CB -0.038 29.752 29.762 0.048 0.000 1.398 86 H HN 0.072 nan 8.280 nan 0.000 0.510 87 L N -0.831 120.476 121.223 0.141 0.000 2.083 87 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 87 L C 2.189 179.098 176.870 0.065 0.000 1.083 87 L CA 1.249 56.114 54.840 0.042 0.000 0.752 87 L CB -0.520 41.554 42.059 0.025 0.000 0.899 87 L HN 0.279 nan 8.230 nan 0.000 0.433 88 F N 1.146 121.093 119.950 -0.005 0.000 2.186 88 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 88 F C 2.606 178.384 175.800 -0.037 0.000 1.090 88 F CA 1.616 59.608 58.000 -0.012 0.000 1.307 88 F CB -0.159 38.834 39.000 -0.011 0.000 1.019 88 F HN -0.106 nan 8.300 nan 0.000 0.489 89 K N -0.830 119.586 120.400 0.026 0.000 2.211 89 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 89 K C 0.882 177.257 176.600 -0.374 0.000 1.047 89 K CA 1.522 57.716 56.287 -0.155 0.000 0.935 89 K CB -0.405 32.036 32.500 -0.098 0.000 0.728 89 K HN 0.389 nan 8.250 nan 0.000 0.452 90 Y N 2.039 122.182 120.300 -0.261 0.000 2.645 90 Y HA 0.103 4.653 4.550 -0.000 0.000 0.307 90 Y C 0.098 175.810 175.900 -0.314 0.000 1.151 90 Y CA -0.698 57.267 58.100 -0.226 0.000 1.291 90 Y CB 0.060 38.383 38.460 -0.227 0.000 1.135 90 Y HN 0.071 nan 8.280 nan 0.000 0.523 94 H N 0.479 119.462 119.070 -0.145 0.000 2.545 94 H HA 0.188 4.744 4.556 -0.000 0.000 0.282 94 H C 0.814 176.087 175.328 -0.092 0.000 1.020 94 H CA 0.408 56.412 56.048 -0.073 0.000 1.243 94 H CB 0.455 30.220 29.762 0.005 0.000 1.377 94 H HN 0.296 nan 8.280 nan 0.000 0.581 95 I N 1.375 121.909 120.570 -0.060 0.000 2.307 95 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 95 I C 0.954 176.982 176.117 -0.149 0.000 1.054 95 I CA -0.492 60.734 61.300 -0.124 0.000 1.218 95 I CB 1.434 39.303 38.000 -0.217 0.000 1.398 95 I HN 0.030 nan 8.210 nan 0.000 0.475 96 G N 5.867 114.618 108.800 -0.082 0.000 3.180 96 G HA2 0.278 4.238 3.960 -0.000 0.000 0.246 96 G HA3 0.278 4.238 3.960 -0.000 0.000 0.246 96 G C 0.453 175.305 174.900 -0.080 0.000 0.939 96 G CA -0.196 44.872 45.100 -0.053 0.000 1.920 96 G HN 0.664 nan 8.290 nan 0.000 0.612 97 A N 0.882 123.553 122.820 -0.249 0.000 2.276 97 A HA 0.752 5.072 4.320 -0.000 0.000 0.316 97 A C -1.241 176.095 177.584 -0.414 0.000 1.229 97 A CA -0.608 51.317 52.037 -0.186 0.000 0.851 97 A CB 0.803 19.733 19.000 -0.116 0.000 1.165 97 A HN 0.401 nan 8.150 nan 0.000 0.513 98 Y N 2.055 122.337 120.300 -0.029 0.000 2.338 98 Y HA 0.612 5.162 4.550 -0.000 0.000 0.333 98 Y C -0.266 175.596 175.900 -0.063 0.000 0.968 98 Y CA -0.438 57.611 58.100 -0.085 0.000 1.123 98 Y CB 1.861 40.259 38.460 -0.103 0.000 1.165 98 Y HN 0.579 nan 8.280 nan 0.000 0.452 99 L N 4.135 125.381 121.223 0.038 0.000 2.376 99 L HA 0.663 5.003 4.340 -0.000 0.000 0.258 99 L C -1.032 175.863 176.870 0.042 0.000 1.013 99 L CA -0.989 53.881 54.840 0.049 0.000 0.822 99 L CB 2.942 45.034 42.059 0.056 0.000 1.388 99 L HN 0.490 nan 8.230 nan 0.000 0.413 100 I N 2.159 122.764 120.570 0.059 0.000 2.382 100 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 100 I C -0.880 175.293 176.117 0.093 0.000 1.002 100 I CA -0.719 60.623 61.300 0.069 0.000 1.135 100 I CB 2.197 40.228 38.000 0.052 0.000 1.288 100 I HN 0.236 nan 8.210 nan 0.000 0.448 101 V N 7.001 126.990 119.914 0.126 0.000 2.417 101 V HA 0.898 5.018 4.120 -0.000 0.000 0.291 101 V C -0.361 175.813 176.094 0.133 0.000 1.024 101 V CA -0.027 62.361 62.300 0.146 0.000 0.861 101 V CB 1.476 33.401 31.823 0.169 0.000 0.985 101 V HN 0.808 nan 8.190 nan 0.000 0.436 102 A N 4.498 127.396 122.820 0.128 0.000 2.469 102 A HA 1.082 5.402 4.320 -0.000 0.000 0.299 102 A C -0.053 177.616 177.584 0.142 0.000 1.098 102 A CA -0.096 51.993 52.037 0.087 0.000 0.737 102 A CB 2.013 21.049 19.000 0.061 0.000 1.312 102 A HN 2.108 nan 8.150 nan 0.000 0.414 103 G N -1.286 107.579 108.800 0.109 0.000 2.328 103 G HA2 0.640 4.600 3.960 -0.000 0.000 0.295 103 G HA3 0.640 4.600 3.960 -0.000 0.000 0.295 103 G C -1.173 173.796 174.900 0.115 0.000 1.413 103 G CA 0.250 45.438 45.100 0.146 0.000 0.817 103 G HN 2.087 nan 8.290 nan 0.000 0.546 104 V N -1.569 118.414 119.914 0.114 0.000 2.769 104 V HA 0.978 5.097 4.120 -0.000 0.000 0.312 104 V C 0.015 176.186 176.094 0.128 0.000 1.061 104 V CA 0.328 62.673 62.300 0.075 0.000 0.931 104 V CB 1.739 33.571 31.823 0.014 0.000 1.010 104 V HN 1.265 nan 8.190 nan 0.000 0.433 105 D N 0.680 121.164 120.400 0.140 0.000 2.326 105 D HA 0.054 4.694 4.640 -0.000 0.000 0.095 105 D C 1.380 177.749 176.300 0.115 0.000 1.442 105 D CA 1.252 55.334 54.000 0.136 0.000 1.342 105 D CB -0.545 40.352 40.800 0.161 0.000 2.455 105 D HN 1.317 nan 8.370 nan 0.000 0.200 106 T N -1.914 112.723 114.554 0.138 0.000 7.416 106 T HA 0.026 4.376 4.350 -0.000 0.000 0.282 106 T C 1.259 176.032 174.700 0.122 0.000 1.069 106 T CA 2.606 64.799 62.100 0.154 0.000 2.306 106 T CB -1.779 67.210 68.868 0.201 0.000 2.707 106 T HN 1.772 nan 8.240 nan 0.000 1.230 107 G N -0.166 108.666 108.800 0.053 0.000 2.265 107 G HA2 0.379 4.339 3.960 -0.000 0.000 0.246 107 G HA3 0.379 4.339 3.960 -0.000 0.000 0.246 107 G C -0.493 174.196 174.900 -0.352 0.000 1.299 107 G CA 0.023 45.039 45.100 -0.140 0.000 1.117 107 G HN 1.769 nan 8.290 nan 0.000 0.485 108 S N -0.008 115.376 115.700 -0.527 0.000 2.509 108 S HA 0.842 5.312 4.470 -0.000 0.000 0.297 108 S C -0.557 173.543 174.600 -0.833 0.000 1.118 108 S CA -0.556 57.331 58.200 -0.522 0.000 1.074 108 S CB 1.614 64.603 63.200 -0.351 0.000 1.038 108 S HN 0.918 nan 8.310 nan 0.000 0.498 109 H N 1.298 120.257 119.070 -0.186 0.000 2.821 109 H HA 0.699 5.255 4.556 -0.000 0.000 0.373 109 H C -1.424 173.607 175.328 -0.495 0.000 1.165 109 H CA -0.875 54.936 56.048 -0.394 0.000 1.154 109 H CB 1.840 31.401 29.762 -0.336 0.000 1.765 109 H HN 0.581 nan 8.280 nan 0.000 0.549 110 L N 2.437 123.226 121.223 -0.725 0.000 2.528 110 L HA 0.437 4.777 4.340 -0.000 0.000 0.267 110 L C -2.006 174.444 176.870 -0.699 0.000 0.961 110 L CA -0.323 54.203 54.840 -0.522 0.000 0.866 110 L CB 0.713 42.601 42.059 -0.285 0.000 1.248 110 L HN 0.375 nan 8.230 nan 0.000 0.404 111 F N 1.401 121.357 119.950 0.010 0.000 2.640 111 F HA 0.860 5.387 4.527 -0.000 0.000 0.324 111 F C 0.135 175.944 175.800 0.015 0.000 1.077 111 F CA -0.577 57.423 58.000 -0.000 0.000 0.965 111 F CB 2.329 41.330 39.000 0.002 0.000 1.351 111 F HN 0.447 nan 8.300 nan 0.000 0.487 112 S N 0.778 116.634 115.700 0.259 0.000 2.541 112 S HA 0.892 5.362 4.470 -0.000 0.000 0.280 112 S C -1.293 173.420 174.600 0.188 0.000 1.112 112 S CA -0.670 57.627 58.200 0.161 0.000 0.925 112 S CB 1.540 64.822 63.200 0.136 0.000 1.067 112 S HN 0.522 nan 8.310 nan 0.000 0.479 113 I N 2.773 123.406 120.570 0.105 0.000 2.545 113 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 113 I C -0.267 175.875 176.117 0.040 0.000 1.040 113 I CA -0.743 60.635 61.300 0.130 0.000 1.068 113 I CB 1.977 40.009 38.000 0.052 0.000 1.251 113 I HN 0.679 nan 8.210 nan 0.000 0.424 114 H N 3.258 122.345 119.070 0.028 0.000 2.573 114 H HA 0.341 4.897 4.556 -0.000 0.000 0.351 114 H C 0.744 175.924 175.328 -0.248 0.000 1.163 114 H CA -0.628 55.411 56.048 -0.015 0.000 1.205 114 H CB 2.257 32.121 29.762 0.171 0.000 1.605 114 H HN 0.803 nan 8.280 nan 0.000 0.525 115 A N 1.620 124.049 122.820 -0.652 0.000 1.971 115 A HA -0.266 4.054 4.320 -0.000 0.000 0.222 115 A C 1.623 179.025 177.584 -0.302 0.000 1.182 115 A CA 1.719 53.389 52.037 -0.612 0.000 0.649 115 A CB -0.712 17.778 19.000 -0.849 0.000 0.818 115 A HN 0.733 nan 8.150 nan 0.000 0.458 116 H N -1.903 117.134 119.070 -0.055 0.000 2.547 116 H HA 0.170 4.726 4.556 -0.000 0.000 0.272 116 H C 1.770 177.168 175.328 0.117 0.000 0.989 116 H CA 1.123 57.172 56.048 0.002 0.000 1.214 116 H CB 0.189 29.969 29.762 0.029 0.000 1.389 116 H HN 0.706 nan 8.280 nan 0.000 0.577 117 G N 0.760 109.675 108.800 0.193 0.000 2.192 117 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.193 117 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.193 117 G C 0.522 175.494 174.900 0.120 0.000 0.999 117 G CA 0.323 45.540 45.100 0.196 0.000 0.659 117 G HN 0.520 nan 8.290 nan 0.000 0.503 118 S N 0.330 116.100 115.700 0.117 0.000 2.603 118 S HA 0.747 5.217 4.470 -0.000 0.000 0.268 118 S C 0.192 174.830 174.600 0.063 0.000 1.317 118 S CA 0.821 59.039 58.200 0.030 0.000 1.012 118 S CB 1.847 65.024 63.200 -0.039 0.000 0.926 118 S HN 1.629 nan 8.310 nan 0.000 0.539 119 T N -0.992 113.570 114.554 0.013 0.000 2.903 119 T HA 0.660 5.010 4.350 -0.000 0.000 0.299 119 T C -1.684 173.039 174.700 0.038 0.000 1.093 119 T CA -0.911 61.219 62.100 0.050 0.000 1.002 119 T CB 1.795 70.630 68.868 -0.054 0.000 1.127 119 T HN 0.631 nan 8.240 nan 0.000 0.488 120 D N 0.345 120.813 120.400 0.113 0.000 2.601 120 D HA 0.586 5.226 4.640 -0.000 0.000 0.230 120 D C -1.183 175.228 176.300 0.186 0.000 1.106 120 D CA -0.408 53.650 54.000 0.097 0.000 0.873 120 D CB 2.912 43.761 40.800 0.082 0.000 1.515 120 D HN 0.528 nan 8.370 nan 0.000 0.468 121 V N 0.017 120.011 119.914 0.134 0.000 2.680 121 V HA 0.932 5.052 4.120 -0.000 0.000 0.309 121 V C -0.373 175.659 176.094 -0.103 0.000 1.052 121 V CA 0.024 62.407 62.300 0.139 0.000 0.908 121 V CB 1.546 33.519 31.823 0.251 0.000 1.001 121 V HN 0.749 nan 8.190 nan 0.000 0.431 122 G N 3.763 112.409 108.800 -0.257 0.000 2.495 122 G HA2 0.317 4.277 3.960 -0.000 0.000 0.294 122 G HA3 0.317 4.277 3.960 -0.000 0.000 0.294 122 G C -1.056 173.549 174.900 -0.491 0.000 1.397 122 G CA -0.158 44.706 45.100 -0.394 0.000 0.790 122 G HN 0.652 nan 8.290 nan 0.000 0.486 123 Y N -0.485 119.661 120.300 -0.256 0.000 2.517 123 Y HA 0.295 4.845 4.550 -0.000 0.000 0.281 123 Y C 0.521 176.401 175.900 -0.033 0.000 1.125 123 Y CA 0.719 58.764 58.100 -0.092 0.000 1.283 123 Y CB 0.365 38.817 38.460 -0.013 0.000 1.042 123 Y HN 0.533 nan 8.280 nan 0.000 0.547 124 Y N -1.863 118.298 120.300 -0.231 0.000 2.436 124 Y HA 0.705 5.255 4.550 -0.000 0.000 0.327 124 Y C -1.821 174.008 175.900 -0.119 0.000 1.138 124 Y CA -2.471 55.525 58.100 -0.173 0.000 1.042 124 Y CB 0.480 38.762 38.460 -0.296 0.000 1.302 124 Y HN -0.218 nan 8.280 nan 0.000 0.439 125 L N 3.111 124.340 121.223 0.009 0.000 2.409 125 L HA 0.933 5.273 4.340 -0.000 0.000 0.255 125 L C -0.692 176.206 176.870 0.047 0.000 1.027 125 L CA -1.128 53.699 54.840 -0.022 0.000 0.834 125 L CB 2.780 44.822 42.059 -0.030 0.000 1.426 125 L HN 0.886 nan 8.230 nan 0.000 0.411 126 S N 0.649 116.371 115.700 0.036 0.000 2.541 126 S HA 0.869 5.339 4.470 -0.000 0.000 0.271 126 S C -1.326 173.286 174.600 0.019 0.000 1.133 126 S CA -0.747 57.477 58.200 0.040 0.000 0.876 126 S CB 1.944 65.177 63.200 0.055 0.000 1.105 126 S HN 0.553 nan 8.310 nan 0.000 0.470 127 L N 1.032 122.259 121.223 0.007 0.000 2.403 127 L HA 0.892 5.232 4.340 -0.000 0.000 0.253 127 L C 0.454 177.309 176.870 -0.026 0.000 1.045 127 L CA -0.117 54.710 54.840 -0.021 0.000 0.845 127 L CB 2.079 44.121 42.059 -0.029 0.000 1.447 127 L HN 1.403 nan 8.230 nan 0.000 0.411 128 G N 0.181 108.945 108.800 -0.060 0.000 2.592 128 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.684 128 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.684 128 G C 0.391 175.261 174.900 -0.051 0.000 1.291 128 G CA -0.060 45.008 45.100 -0.054 0.000 0.891 128 G HN 0.861 nan 8.290 nan 0.000 0.544 129 S N -1.075 114.601 115.700 -0.041 0.000 2.423 129 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 129 S C 2.359 176.951 174.600 -0.014 0.000 1.014 129 S CA 1.890 60.072 58.200 -0.030 0.000 0.965 129 S CB -0.124 63.062 63.200 -0.022 0.000 0.785 129 S HN 2.108 nan 8.310 nan 0.000 0.495 130 G N 0.897 109.690 108.800 -0.011 0.000 2.813 130 G HA2 0.003 3.963 3.960 -0.000 0.000 0.209 130 G HA3 0.003 3.963 3.960 -0.000 0.000 0.209 130 G C 1.244 176.150 174.900 0.010 0.000 1.150 130 G CA 0.525 45.625 45.100 0.000 0.000 0.785 130 G HN 0.523 nan 8.290 nan 0.000 0.535 131 S N 0.256 115.958 115.700 0.003 0.000 2.407 131 S HA -0.259 4.211 4.470 -0.000 0.000 0.244 131 S C 2.328 176.945 174.600 0.028 0.000 1.077 131 S CA 1.831 60.039 58.200 0.012 0.000 1.159 131 S CB -0.253 62.945 63.200 -0.002 0.000 1.045 131 S HN 0.207 nan 8.310 nan 0.000 0.438 132 L N 1.191 122.429 121.223 0.024 0.000 2.093 132 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 132 L C 2.688 179.583 176.870 0.042 0.000 1.085 132 L CA 1.657 56.517 54.840 0.033 0.000 0.755 132 L CB -1.078 40.997 42.059 0.026 0.000 0.904 132 L HN 0.428 nan 8.230 nan 0.000 0.435 133 A N -0.637 122.208 122.820 0.042 0.000 1.873 133 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 133 A C 2.501 180.123 177.584 0.064 0.000 1.186 133 A CA 1.692 53.761 52.037 0.054 0.000 0.616 133 A CB -0.962 18.071 19.000 0.056 0.000 0.823 133 A HN 0.366 nan 8.150 nan 0.000 0.442 134 A N -1.101 121.755 122.820 0.059 0.000 1.902 134 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 134 A C 2.171 179.807 177.584 0.086 0.000 1.181 134 A CA 2.325 54.404 52.037 0.071 0.000 0.623 134 A CB -0.505 18.532 19.000 0.061 0.000 0.818 134 A HN 0.532 nan 8.150 nan 0.000 0.443 135 M N 0.269 119.918 119.600 0.082 0.000 2.213 135 M HA 0.000 4.480 4.480 -0.000 0.000 0.263 135 M C 2.057 178.409 176.300 0.085 0.000 1.062 135 M CA 1.356 56.718 55.300 0.102 0.000 1.105 135 M CB -0.747 31.904 32.600 0.086 0.000 1.385 135 M HN 0.391 nan 8.290 nan 0.000 0.417 136 A N -1.063 121.793 122.820 0.061 0.000 1.902 136 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 136 A C 2.173 179.764 177.584 0.012 0.000 1.181 136 A CA 1.959 54.018 52.037 0.037 0.000 0.623 136 A CB -1.153 17.869 19.000 0.037 0.000 0.818 136 A HN 0.357 nan 8.150 nan 0.000 0.443 137 V N 0.225 120.167 119.914 0.047 0.000 2.307 137 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 137 V C 2.574 178.688 176.094 0.033 0.000 1.045 137 V CA 1.941 64.279 62.300 0.064 0.000 1.024 137 V CB -0.824 31.090 31.823 0.152 0.000 0.651 137 V HN 0.574 nan 8.190 nan 0.000 0.449 138 L N -0.361 120.900 121.223 0.063 0.000 2.042 138 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 138 L C 2.600 179.404 176.870 -0.110 0.000 1.076 138 L CA 1.414 56.258 54.840 0.007 0.000 0.749 138 L CB -0.684 41.431 42.059 0.094 0.000 0.893 138 L HN 0.323 nan 8.230 nan 0.000 0.432 139 E N -0.382 119.806 120.200 -0.020 0.000 2.418 139 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 139 E C 2.148 178.705 176.600 -0.071 0.000 1.026 139 E CA 0.643 57.041 56.400 -0.003 0.000 0.862 139 E CB 0.159 29.897 29.700 0.062 0.000 0.799 139 E HN 0.371 nan 8.360 nan 0.000 0.518 140 S N -0.604 114.982 115.700 -0.190 0.000 2.492 140 S HA 0.036 4.506 4.470 -0.000 0.000 0.218 140 S C 1.095 175.360 174.600 -0.558 0.000 1.016 140 S CA 0.094 58.046 58.200 -0.414 0.000 0.916 140 S CB 0.279 63.098 63.200 -0.634 0.000 0.791 140 S HN 0.327 nan 8.310 nan 0.000 0.513 141 H N -2.500 116.581 119.070 0.017 0.000 3.622 141 H HA 0.193 4.749 4.556 -0.000 0.000 0.259 141 H C -0.128 175.190 175.328 -0.015 0.000 1.145 141 H CA -0.698 55.350 56.048 -0.001 0.000 1.178 141 H CB -0.133 29.630 29.762 0.003 0.000 1.542 141 H HN 0.356 nan 8.280 nan 0.000 0.586 142 W N 4.600 125.817 121.300 -0.139 0.000 2.158 142 W HA 0.289 4.949 4.660 -0.000 0.000 0.339 142 W C 0.085 176.513 176.519 -0.153 0.000 1.294 142 W CA 0.320 57.531 57.345 -0.224 0.000 1.231 142 W CB 0.607 29.699 29.460 -0.614 0.000 1.143 142 W HN 0.034 nan 8.180 nan 0.000 0.571 143 K N 3.393 123.109 120.400 -1.139 0.000 2.556 143 K HA 0.359 4.679 4.320 -0.000 0.000 0.274 143 K C -1.352 174.222 176.600 -1.710 0.000 0.966 143 K CA -1.128 54.529 56.287 -1.049 0.000 0.865 143 K CB 1.442 33.656 32.500 -0.478 0.000 1.444 143 K HN 0.545 nan 8.250 nan 0.000 0.433 144 Q N 0.928 120.063 119.800 -1.110 0.000 2.373 144 Q HA 0.044 4.384 4.340 -0.000 0.000 0.255 144 Q C -0.767 174.962 176.000 -0.453 0.000 0.980 144 Q CA 0.851 56.205 55.803 -0.749 0.000 0.882 144 Q CB 0.400 28.933 28.738 -0.342 0.000 1.249 144 Q HN 0.659 nan 8.270 nan 0.000 0.438 145 D N 1.811 122.038 120.400 -0.289 0.000 2.737 145 D HA -0.194 4.446 4.640 -0.000 0.000 0.243 145 D C -0.932 175.285 176.300 -0.138 0.000 1.109 145 D CA 0.511 54.422 54.000 -0.148 0.000 0.702 145 D CB -1.034 39.696 40.800 -0.117 0.000 1.068 145 D HN 0.444 nan 8.370 nan 0.000 0.432 146 L N 0.401 121.543 121.223 -0.135 0.000 2.436 146 L HA 0.266 4.606 4.340 -0.000 0.000 0.265 146 L C 1.728 178.607 176.870 0.014 0.000 1.168 146 L CA 0.015 54.797 54.840 -0.097 0.000 0.815 146 L CB 0.814 42.818 42.059 -0.091 0.000 1.109 146 L HN 0.114 nan 8.230 nan 0.000 0.462 147 T N -2.192 112.328 114.554 -0.057 0.000 2.934 147 T HA 0.191 4.541 4.350 -0.000 0.000 0.283 147 T C 0.913 175.426 174.700 -0.311 0.000 1.005 147 T CA -0.790 61.254 62.100 -0.092 0.000 1.041 147 T CB 1.461 70.269 68.868 -0.100 0.000 1.042 147 T HN 0.690 nan 8.240 nan 0.000 0.505 148 K N 0.524 120.563 120.400 -0.602 0.000 2.077 148 K HA -0.279 4.041 4.320 -0.000 0.000 0.213 148 K C 1.807 178.067 176.600 -0.566 0.000 1.051 148 K CA 2.276 57.902 56.287 -1.102 0.000 0.929 148 K CB -0.217 31.802 32.500 -0.801 0.000 0.715 148 K HN 0.702 nan 8.250 nan 0.000 0.451 149 E N 0.478 120.486 120.200 -0.319 0.000 2.107 149 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 149 E C 1.820 178.328 176.600 -0.152 0.000 0.982 149 E CA 1.342 57.624 56.400 -0.195 0.000 0.809 149 E CB 0.082 29.707 29.700 -0.125 0.000 0.756 149 E HN 0.414 nan 8.360 nan 0.000 0.459 150 E N 0.276 120.387 120.200 -0.148 0.000 2.051 150 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 150 E C 2.110 178.662 176.600 -0.080 0.000 0.991 150 E CA 0.999 57.336 56.400 -0.104 0.000 0.799 150 E CB -0.222 29.416 29.700 -0.105 0.000 0.748 150 E HN 0.262 nan 8.360 nan 0.000 0.449 151 A N 1.563 124.328 122.820 -0.093 0.000 1.892 151 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 151 A C 2.230 179.795 177.584 -0.031 0.000 1.188 151 A CA 1.375 53.411 52.037 -0.002 0.000 0.631 151 A CB -0.768 18.277 19.000 0.074 0.000 0.822 151 A HN 0.158 nan 8.150 nan 0.000 0.447 152 I N -0.960 119.532 120.570 -0.130 0.000 2.226 152 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 152 I C 2.632 178.702 176.117 -0.079 0.000 1.100 152 I CA 1.432 62.637 61.300 -0.157 0.000 1.374 152 I CB -0.341 37.509 38.000 -0.249 0.000 1.057 152 I HN 0.235 nan 8.210 nan 0.000 0.413 153 K N 0.931 121.309 120.400 -0.036 0.000 1.991 153 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 153 K C 2.170 178.786 176.600 0.027 0.000 1.049 153 K CA 1.616 57.911 56.287 0.014 0.000 0.932 153 K CB -0.721 31.770 32.500 -0.013 0.000 0.717 153 K HN 0.119 nan 8.250 nan 0.000 0.441 154 L N 1.103 122.340 121.223 0.024 0.000 1.990 154 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 154 L C 2.281 179.203 176.870 0.086 0.000 1.072 154 L CA 2.402 57.283 54.840 0.069 0.000 0.755 154 L CB -1.054 41.064 42.059 0.098 0.000 0.889 154 L HN 0.228 nan 8.230 nan 0.000 0.432 155 A N -1.763 121.098 122.820 0.068 0.000 1.883 155 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 155 A C 2.542 180.157 177.584 0.052 0.000 1.186 155 A CA 2.211 54.285 52.037 0.062 0.000 0.624 155 A CB -1.299 17.718 19.000 0.028 0.000 0.822 155 A HN 0.545 nan 8.150 nan 0.000 0.444 156 S N -0.471 115.256 115.700 0.046 0.000 2.382 156 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 156 S C 1.650 176.307 174.600 0.096 0.000 1.027 156 S CA 1.793 60.046 58.200 0.089 0.000 0.991 156 S CB -0.543 62.764 63.200 0.177 0.000 0.823 156 S HN 0.567 nan 8.310 nan 0.000 0.469 157 D N 1.316 121.773 120.400 0.095 0.000 2.097 157 D HA 0.059 4.699 4.640 -0.000 0.000 0.197 157 D C 2.279 178.648 176.300 0.114 0.000 0.984 157 D CA 1.292 55.358 54.000 0.109 0.000 0.826 157 D CB -0.751 40.107 40.800 0.097 0.000 0.973 157 D HN 0.463 nan 8.370 nan 0.000 0.460 158 A N 1.195 124.079 122.820 0.107 0.000 1.908 158 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 158 A C 2.169 179.792 177.584 0.065 0.000 1.181 158 A CA 0.993 53.090 52.037 0.099 0.000 0.627 158 A CB -0.590 18.471 19.000 0.102 0.000 0.818 158 A HN 0.141 nan 8.150 nan 0.000 0.445 159 I N -0.065 120.532 120.570 0.044 0.000 2.286 159 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 159 I C 2.555 178.643 176.117 -0.049 0.000 1.115 159 I CA 1.458 62.759 61.300 0.000 0.000 1.392 159 I CB -1.577 36.422 38.000 -0.003 0.000 1.065 159 I HN 0.499 nan 8.210 nan 0.000 0.418 160 Q N 0.458 120.248 119.800 -0.017 0.000 2.124 160 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 160 Q C 2.427 178.426 176.000 -0.001 0.000 0.977 160 Q CA 1.704 57.461 55.803 -0.077 0.000 0.850 160 Q CB -0.162 28.664 28.738 0.148 0.000 0.901 160 Q HN 0.542 nan 8.270 nan 0.000 0.429 161 A N 0.893 123.777 122.820 0.106 0.000 1.940 161 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 161 A C 2.199 179.830 177.584 0.079 0.000 1.176 161 A CA 1.784 53.907 52.037 0.143 0.000 0.631 161 A CB -1.070 18.002 19.000 0.119 0.000 0.814 161 A HN 0.492 nan 8.150 nan 0.000 0.446 162 G N -0.048 108.756 108.800 0.007 0.000 2.424 162 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 162 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 162 G C 1.533 176.383 174.900 -0.083 0.000 1.202 162 G CA 0.961 46.048 45.100 -0.022 0.000 0.793 162 G HN 0.449 nan 8.290 nan 0.000 0.534 163 I N -0.473 119.960 120.570 -0.228 0.000 2.113 163 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 163 I C 2.686 178.602 176.117 -0.335 0.000 1.064 163 I CA 1.594 62.647 61.300 -0.412 0.000 1.320 163 I CB -0.322 37.205 38.000 -0.789 0.000 1.028 163 I HN 0.343 nan 8.210 nan 0.000 0.406 164 W N 0.686 121.999 121.300 0.023 0.000 2.409 164 W HA -0.099 4.561 4.660 -0.000 0.000 0.299 164 W C 2.237 178.767 176.519 0.018 0.000 1.203 164 W CA 0.535 57.892 57.345 0.019 0.000 1.298 164 W CB -0.438 29.034 29.460 0.020 0.000 1.127 164 W HN 0.115 nan 8.180 nan 0.000 0.528 165 N N -0.959 117.875 118.700 0.222 0.000 2.356 165 N HA -0.026 4.714 4.740 -0.000 0.000 0.178 165 N C -0.463 175.095 175.510 0.081 0.000 1.075 165 N CA 0.317 53.451 53.050 0.140 0.000 0.889 165 N CB 0.162 38.722 38.487 0.122 0.000 0.999 165 N HN -0.093 nan 8.380 nan 0.000 0.464 166 D N -0.003 120.429 120.400 0.052 0.000 2.256 166 D HA 0.210 4.850 4.640 -0.000 0.000 0.240 166 D C 0.718 177.028 176.300 0.018 0.000 1.062 166 D CA -0.413 53.603 54.000 0.027 0.000 0.832 166 D CB 1.163 41.968 40.800 0.009 0.000 1.135 166 D HN -0.085 nan 8.370 nan 0.000 0.484 167 L N 2.909 124.145 121.223 0.021 0.000 2.275 167 L HA 0.101 4.441 4.340 -0.000 0.000 0.215 167 L C 2.146 179.019 176.870 0.005 0.000 1.119 167 L CA 0.960 55.811 54.840 0.018 0.000 0.790 167 L CB -0.098 41.974 42.059 0.021 0.000 0.919 167 L HN 0.595 nan 8.230 nan 0.000 0.443 168 G N -1.268 107.532 108.800 -0.001 0.000 2.813 168 G HA2 0.013 3.973 3.960 -0.000 0.000 0.209 168 G HA3 0.013 3.973 3.960 -0.000 0.000 0.209 168 G C 0.495 175.386 174.900 -0.016 0.000 1.150 168 G CA 0.047 45.143 45.100 -0.006 0.000 0.785 168 G HN 0.268 nan 8.290 nan 0.000 0.535 169 S N -1.339 114.345 115.700 -0.027 0.000 2.600 169 S HA 0.857 5.327 4.470 -0.000 0.000 0.300 169 S C 0.099 174.648 174.600 -0.085 0.000 1.087 169 S CA -0.043 58.126 58.200 -0.053 0.000 0.965 169 S CB 2.307 65.471 63.200 -0.060 0.000 1.089 169 S HN 0.715 nan 8.310 nan 0.000 0.496 170 G N -0.185 108.546 108.800 -0.116 0.000 2.321 170 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 170 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 170 G C -0.372 174.431 174.900 -0.162 0.000 1.287 170 G CA 0.222 45.222 45.100 -0.167 0.000 0.846 170 G HN 1.049 nan 8.290 nan 0.000 0.508 171 S N -1.002 114.597 115.700 -0.168 0.000 4.151 171 S HA -0.244 4.226 4.470 -0.000 0.000 0.622 171 S C 0.726 175.242 174.600 -0.141 0.000 1.877 171 S CA 1.613 59.743 58.200 -0.117 0.000 4.244 171 S CB -1.551 61.613 63.200 -0.060 0.000 0.203 171 S HN 1.168 nan 8.310 nan 0.000 0.468 172 N N 0.280 118.926 118.700 -0.090 0.000 2.671 172 N HA 0.670 5.410 4.740 -0.000 0.000 0.303 172 N C -1.379 174.095 175.510 -0.059 0.000 1.277 172 N CA -0.723 52.286 53.050 -0.070 0.000 0.933 172 N CB 0.974 39.442 38.487 -0.032 0.000 1.190 172 N HN 0.331 nan 8.380 nan 0.000 0.600 173 V N 0.751 120.656 119.914 -0.016 0.000 2.444 173 V HA 0.328 4.448 4.120 -0.000 0.000 0.294 173 V C -1.116 175.013 176.094 0.057 0.000 1.022 173 V CA -0.700 61.614 62.300 0.024 0.000 0.850 173 V CB 1.357 33.225 31.823 0.075 0.000 0.992 173 V HN 0.574 nan 8.190 nan 0.000 0.426 174 D N 3.135 123.555 120.400 0.033 0.000 2.192 174 D HA 0.711 5.351 4.640 -0.000 0.000 0.246 174 D C -0.550 175.747 176.300 -0.005 0.000 1.042 174 D CA -0.048 53.962 54.000 0.016 0.000 0.847 174 D CB 2.440 43.274 40.800 0.057 0.000 1.186 174 D HN 0.283 nan 8.370 nan 0.000 0.461 175 V N 0.860 120.725 119.914 -0.081 0.000 3.040 175 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 175 V C -0.665 175.340 176.094 -0.148 0.000 1.115 175 V CA -0.795 61.416 62.300 -0.148 0.000 0.998 175 V CB 2.579 34.184 31.823 -0.363 0.000 1.042 175 V HN 0.739 nan 8.190 nan 0.000 0.433 176 C N 3.349 122.554 119.300 -0.157 0.000 2.505 176 C HA 0.728 5.188 4.460 -0.000 0.000 0.342 176 C C -0.785 174.075 174.990 -0.215 0.000 1.121 176 C CA -0.240 58.620 59.018 -0.263 0.000 1.306 176 C CB 0.398 27.856 27.740 -0.469 0.000 1.897 176 C HN 0.709 nan 8.230 nan 0.000 0.446 177 V N 7.694 127.494 119.914 -0.190 0.000 2.394 177 V HA 0.503 4.623 4.120 -0.000 0.000 0.282 177 V C 0.095 176.168 176.094 -0.035 0.000 1.031 177 V CA -0.121 62.140 62.300 -0.065 0.000 0.881 177 V CB 1.442 33.227 31.823 -0.063 0.000 0.982 177 V HN 0.899 nan 8.190 nan 0.000 0.451 178 M N 4.382 124.010 119.600 0.047 0.000 2.027 178 M HA 0.401 4.881 4.480 -0.000 0.000 0.329 178 M C -0.249 176.092 176.300 0.069 0.000 0.971 178 M CA -0.024 55.298 55.300 0.037 0.000 0.933 178 M CB 1.287 33.901 32.600 0.024 0.000 1.392 178 M HN 0.698 nan 8.290 nan 0.000 0.394 179 E N 2.106 122.375 120.200 0.116 0.000 2.249 179 E HA 0.290 4.640 4.350 -0.000 0.000 0.280 179 E C 0.653 177.274 176.600 0.036 0.000 1.016 179 E CA -0.291 56.188 56.400 0.132 0.000 0.830 179 E CB 1.151 30.984 29.700 0.222 0.000 1.081 179 E HN 0.692 nan 8.360 nan 0.000 0.395 180 I N 3.212 123.769 120.570 -0.023 0.000 2.185 180 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 180 I C 1.796 177.922 176.117 0.015 0.000 1.088 180 I CA 1.835 63.121 61.300 -0.023 0.000 1.347 180 I CB -0.192 37.777 38.000 -0.051 0.000 1.041 180 I HN 0.766 nan 8.210 nan 0.000 0.415 181 G N 0.211 109.029 108.800 0.031 0.000 2.595 181 G HA2 0.013 3.973 3.960 -0.000 0.000 0.213 181 G HA3 0.013 3.973 3.960 -0.000 0.000 0.213 181 G C 0.932 175.856 174.900 0.040 0.000 1.141 181 G CA -0.066 45.054 45.100 0.034 0.000 0.806 181 G HN 0.260 nan 8.290 nan 0.000 0.530 182 K N 0.285 120.714 120.400 0.048 0.000 2.526 182 K HA 0.385 4.705 4.320 -0.000 0.000 0.256 182 K C -1.007 175.626 176.600 0.054 0.000 1.035 182 K CA -0.897 55.418 56.287 0.048 0.000 1.011 182 K CB 0.531 33.059 32.500 0.046 0.000 1.343 182 K HN -0.144 nan 8.250 nan 0.000 0.510 183 D N 0.444 120.877 120.400 0.054 0.000 2.339 183 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 183 D C -0.487 175.848 176.300 0.058 0.000 1.115 183 D CA -0.044 53.997 54.000 0.067 0.000 0.917 183 D CB 1.003 41.843 40.800 0.068 0.000 1.192 183 D HN 0.536 nan 8.370 nan 0.000 0.428 184 A N 1.672 124.538 122.820 0.076 0.000 2.440 184 A HA 0.332 4.652 4.320 -0.000 0.000 0.251 184 A C 0.083 177.636 177.584 -0.050 0.000 1.089 184 A CA -0.326 51.712 52.037 0.002 0.000 0.779 184 A CB -0.017 19.001 19.000 0.030 0.000 1.022 184 A HN 0.581 nan 8.150 nan 0.000 0.492 185 E N 2.017 122.145 120.200 -0.119 0.000 2.141 185 E HA 0.364 4.714 4.350 -0.000 0.000 0.259 185 E C -1.386 175.110 176.600 -0.173 0.000 0.883 185 E CA -0.657 55.684 56.400 -0.099 0.000 0.744 185 E CB 0.933 30.602 29.700 -0.052 0.000 1.150 185 E HN 0.525 nan 8.360 nan 0.000 0.420 186 Y N 5.128 125.220 120.300 -0.347 0.000 2.480 186 Y HA 0.274 4.824 4.550 -0.000 0.000 0.341 186 Y C -1.072 174.729 175.900 -0.166 0.000 1.031 186 Y CA -0.604 57.256 58.100 -0.401 0.000 1.295 186 Y CB 0.259 38.504 38.460 -0.360 0.000 1.162 186 Y HN 0.607 nan 8.280 nan 0.000 0.523 190 N N 2.856 121.500 118.700 -0.093 0.000 2.725 190 N HA -0.268 4.471 4.740 -0.000 0.000 0.251 190 N C 0.091 175.593 175.510 -0.013 0.000 1.031 190 N CA 1.246 54.275 53.050 -0.035 0.000 0.720 190 N CB -1.519 36.944 38.487 -0.039 0.000 0.930 190 N HN 0.709 nan 8.380 nan 0.000 0.543 191 Y N -0.172 120.061 120.300 -0.112 0.000 2.256 191 Y HA -0.004 4.546 4.550 -0.000 0.000 0.288 191 Y C 0.725 176.590 175.900 -0.059 0.000 1.155 191 Y CA 1.376 59.420 58.100 -0.093 0.000 1.203 191 Y CB 0.300 38.704 38.460 -0.093 0.000 0.980 191 Y HN 0.364 nan 8.280 nan 0.000 0.530 192 L N 0.441 121.627 121.223 -0.062 0.000 2.408 192 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 192 L C -0.740 176.098 176.870 -0.052 0.000 0.986 192 L CA -0.480 54.294 54.840 -0.110 0.000 0.820 192 L CB 2.244 44.289 42.059 -0.024 0.000 1.303 192 L HN 0.071 nan 8.230 nan 0.000 0.411 193 T N -1.522 113.004 114.554 -0.048 0.000 3.428 193 T HA 0.305 4.655 4.350 -0.000 0.000 0.301 193 T C -2.026 172.683 174.700 0.016 0.000 1.323 193 T CA -0.849 61.238 62.100 -0.021 0.000 1.647 193 T CB 0.638 69.490 68.868 -0.026 0.000 0.871 193 T HN 0.438 nan 8.240 nan 0.000 0.627 194 P HA 0.271 nan 4.420 nan 0.000 0.257 194 P C -0.442 176.982 177.300 0.206 0.000 1.325 194 P CA -0.202 62.994 63.100 0.160 0.000 0.850 194 P CB 0.200 32.084 31.700 0.307 0.000 1.324 195 N N 0.458 119.221 118.700 0.105 0.000 2.757 195 N HA 0.157 4.897 4.740 -0.000 0.000 0.296 195 N C -0.825 174.723 175.510 0.064 0.000 1.874 195 N CA -0.200 52.915 53.050 0.109 0.000 0.885 195 N CB 1.732 40.252 38.487 0.055 0.000 1.242 195 N HN -0.094 nan 8.380 nan 0.000 0.488 196 V N 1.204 121.154 119.914 0.060 0.000 2.461 196 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 196 V C 1.118 177.236 176.094 0.041 0.000 1.047 196 V CA -0.681 61.643 62.300 0.039 0.000 0.955 196 V CB 1.413 33.254 31.823 0.029 0.000 0.988 196 V HN 0.287 nan 8.190 nan 0.000 0.471 197 R N 4.604 125.125 120.500 0.035 0.000 2.522 197 R HA 0.082 4.422 4.340 -0.000 0.000 0.284 197 R C 0.571 176.889 176.300 0.030 0.000 1.032 197 R CA -0.227 55.894 56.100 0.034 0.000 1.049 197 R CB 0.532 30.850 30.300 0.030 0.000 0.956 197 R HN 0.952 nan 8.270 nan 0.000 0.422 198 E N 2.837 123.055 120.200 0.030 0.000 2.422 198 E HA -0.064 4.286 4.350 -0.000 0.000 0.260 198 E C -0.597 176.017 176.600 0.025 0.000 1.108 198 E CA -0.398 56.016 56.400 0.024 0.000 0.943 198 E CB 0.558 30.271 29.700 0.022 0.000 0.961 198 E HN 0.551 nan 8.360 nan 0.000 0.443 199 E N 1.626 121.838 120.200 0.020 0.000 2.417 199 E HA -0.039 4.311 4.350 -0.000 0.000 0.261 199 E C -0.415 176.201 176.600 0.026 0.000 1.000 199 E CA -0.176 56.235 56.400 0.019 0.000 0.919 199 E CB 0.611 30.317 29.700 0.010 0.000 0.955 199 E HN 0.267 nan 8.360 nan 0.000 0.455 200 K N 3.322 123.745 120.400 0.039 0.000 2.380 200 K HA -0.101 4.219 4.320 -0.000 0.000 0.267 200 K C 0.772 177.397 176.600 0.042 0.000 0.990 200 K CA 0.006 56.331 56.287 0.064 0.000 0.946 200 K CB 0.482 33.052 32.500 0.117 0.000 0.937 200 K HN 0.521 nan 8.250 nan 0.000 0.491 201 Q N 1.305 121.138 119.800 0.055 0.000 2.436 201 Q HA -0.061 4.279 4.340 -0.000 0.000 0.209 201 Q C -0.236 175.747 176.000 -0.029 0.000 0.965 201 Q CA 1.438 57.254 55.803 0.022 0.000 0.910 201 Q CB 0.223 28.985 28.738 0.041 0.000 0.980 201 Q HN 0.420 nan 8.270 nan 0.000 0.491 202 K N -1.686 118.672 120.400 -0.070 0.000 2.597 202 K HA 0.353 4.673 4.320 -0.000 0.000 0.282 202 K C -1.610 174.731 176.600 -0.431 0.000 0.975 202 K CA -0.532 55.591 56.287 -0.273 0.000 0.867 202 K CB 1.495 33.767 32.500 -0.382 0.000 1.465 202 K HN -0.090 nan 8.250 nan 0.000 0.417 203 S N 1.363 116.779 115.700 -0.474 0.000 2.508 203 S HA 0.399 4.869 4.470 -0.000 0.000 0.284 203 S C -0.639 173.555 174.600 -0.677 0.000 1.192 203 S CA -0.418 57.547 58.200 -0.392 0.000 1.070 203 S CB 0.355 63.428 63.200 -0.211 0.000 1.004 203 S HN 0.537 nan 8.310 nan 0.000 0.493 204 Y N 2.386 122.575 120.300 -0.185 0.000 2.658 204 Y HA 0.369 4.919 4.550 -0.000 0.000 0.276 204 Y C 0.867 176.454 175.900 -0.522 0.000 1.167 204 Y CA -0.433 57.453 58.100 -0.356 0.000 1.230 204 Y CB 0.146 38.430 38.460 -0.295 0.000 1.144 204 Y HN 0.541 nan 8.280 nan 0.000 0.529 205 K N 1.310 121.563 120.400 -0.244 0.000 2.402 205 K HA 0.119 4.439 4.320 -0.000 0.000 0.285 205 K C -0.802 175.678 176.600 -0.201 0.000 1.054 205 K CA -0.069 56.132 56.287 -0.144 0.000 1.001 205 K CB 0.112 32.573 32.500 -0.065 0.000 0.946 205 K HN 0.019 nan 8.250 nan 0.000 0.473 206 F N 5.492 125.466 119.950 0.041 0.000 2.410 206 F HA 0.233 4.760 4.527 -0.000 0.000 0.334 206 F C -1.241 174.570 175.800 0.018 0.000 1.134 206 F CA -1.758 56.262 58.000 0.033 0.000 1.227 206 F CB 0.209 39.232 39.000 0.038 0.000 1.194 206 F HN 0.508 nan 8.300 nan 0.000 0.571 207 P HA 0.201 nan 4.420 nan 0.000 0.280 207 P C -0.819 176.550 177.300 0.115 0.000 1.244 207 P CA -0.527 62.643 63.100 0.116 0.000 0.784 207 P CB 0.710 32.461 31.700 0.085 0.000 0.913 208 R N 1.343 121.890 120.500 0.078 0.000 2.583 208 R HA 0.256 4.596 4.340 -0.000 0.000 0.274 208 R C 1.344 177.670 176.300 0.042 0.000 0.998 208 R CA 1.029 57.163 56.100 0.058 0.000 1.081 208 R CB -0.533 29.791 30.300 0.041 0.000 0.940 208 R HN 0.900 nan 8.270 nan 0.000 0.413 209 G N 1.544 110.360 108.800 0.027 0.000 2.175 209 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 209 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 209 G C 0.909 175.813 174.900 0.007 0.000 0.982 209 G CA 0.427 45.536 45.100 0.014 0.000 0.641 209 G HN 0.602 nan 8.290 nan 0.000 0.527 210 T N 1.215 115.777 114.554 0.013 0.000 2.915 210 T HA 0.102 4.452 4.350 -0.000 0.000 0.269 210 T C 1.344 176.004 174.700 -0.066 0.000 1.071 210 T CA 1.777 63.874 62.100 -0.005 0.000 1.132 210 T CB -0.055 68.830 68.868 0.028 0.000 0.878 210 T HN 0.520 nan 8.240 nan 0.000 0.479 211 T N 2.317 116.821 114.554 -0.083 0.000 2.837 211 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 211 T C -0.093 174.575 174.700 -0.054 0.000 0.984 211 T CA -0.750 61.292 62.100 -0.096 0.000 1.049 211 T CB 1.411 70.211 68.868 -0.114 0.000 0.947 211 T HN 0.188 nan 8.240 nan 0.000 0.472 212 A N 3.251 126.042 122.820 -0.049 0.000 2.309 212 A HA 0.584 4.904 4.320 -0.000 0.000 0.290 212 A C -0.059 177.508 177.584 -0.028 0.000 1.206 212 A CA -0.519 51.499 52.037 -0.031 0.000 0.850 212 A CB 0.078 19.063 19.000 -0.026 0.000 1.118 212 A HN 0.691 nan 8.150 nan 0.000 0.523 213 V N 4.682 124.583 119.914 -0.021 0.000 2.435 213 V HA 0.231 4.351 4.120 -0.000 0.000 0.290 213 V C 1.019 177.106 176.094 -0.013 0.000 1.030 213 V CA -0.277 62.012 62.300 -0.017 0.000 0.881 213 V CB 1.436 33.250 31.823 -0.014 0.000 0.983 213 V HN 0.948 nan 8.190 nan 0.000 0.445 214 L N 2.586 123.802 121.223 -0.012 0.000 2.253 214 L HA 0.314 4.654 4.340 -0.000 0.000 0.205 214 L C 0.924 177.790 176.870 -0.007 0.000 1.078 214 L CA 0.832 55.667 54.840 -0.009 0.000 0.805 214 L CB 0.158 42.211 42.059 -0.009 0.000 0.963 214 L HN 0.603 nan 8.230 nan 0.000 0.459 215 K N 0.059 120.455 120.400 -0.007 0.000 2.546 215 K HA 0.345 4.665 4.320 -0.000 0.000 0.264 215 K C -1.440 175.157 176.600 -0.005 0.000 0.937 215 K CA -0.545 55.739 56.287 -0.005 0.000 0.833 215 K CB 2.602 35.099 32.500 -0.005 0.000 1.378 215 K HN -0.133 nan 8.250 nan 0.000 0.432 216 E N 1.486 121.684 120.200 -0.003 0.000 2.317 216 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 216 E C -1.825 174.775 176.600 -0.001 0.000 0.885 216 E CA -0.664 55.735 56.400 -0.003 0.000 0.760 216 E CB 1.858 31.557 29.700 -0.002 0.000 1.227 216 E HN 0.689 nan 8.360 nan 0.000 0.434 217 S N 2.697 118.396 115.700 -0.001 0.000 2.587 217 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 217 S C -1.019 173.581 174.600 0.000 0.000 1.154 217 S CA -0.913 57.287 58.200 -0.000 0.000 0.824 217 S CB 0.530 63.729 63.200 -0.001 0.000 1.118 217 S HN 0.467 nan 8.310 nan 0.000 0.462 218 I N 1.871 122.442 120.570 0.001 0.000 2.359 218 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 218 I C -0.527 175.591 176.117 0.001 0.000 0.987 218 I CA -1.083 60.218 61.300 0.002 0.000 1.225 218 I CB 1.826 39.828 38.000 0.002 0.000 1.366 218 I HN 0.495 nan 8.210 nan 0.000 0.466 219 V N 5.195 125.110 119.914 0.002 0.000 2.567 219 V HA 0.149 4.269 4.120 -0.000 0.000 0.289 219 V C 0.136 176.231 176.094 0.002 0.000 1.049 219 V CA -0.614 61.687 62.300 0.002 0.000 0.969 219 V CB 1.493 33.317 31.823 0.002 0.000 0.995 219 V HN 0.670 nan 8.190 nan 0.000 0.471 220 N N 2.957 121.658 118.700 0.002 0.000 2.462 220 N HA 0.338 5.078 4.740 -0.000 0.000 0.242 220 N C 0.230 175.741 175.510 0.002 0.000 1.010 220 N CA -0.269 52.782 53.050 0.002 0.000 0.939 220 N CB 0.959 39.447 38.487 0.001 0.000 1.127 220 N HN 0.520 nan 8.380 nan 0.000 0.509 221 I N 1.604 122.176 120.570 0.002 0.000 3.265 221 I HA 0.147 4.317 4.170 -0.000 0.000 0.282 221 I C 0.250 176.369 176.117 0.002 0.000 1.207 221 I CA 0.156 61.458 61.300 0.002 0.000 1.449 221 I CB -0.157 37.845 38.000 0.003 0.000 1.121 221 I HN 0.493 nan 8.210 nan 0.000 0.442 222 C N 2.745 122.046 119.300 0.002 0.000 2.629 222 C HA 0.187 4.647 4.460 -0.000 0.000 0.410 222 C C 0.751 175.742 174.990 0.002 0.000 1.339 222 C CA -1.057 57.963 59.018 0.002 0.000 1.810 222 C CB -1.349 26.392 27.740 0.002 0.000 2.549 222 C HN 0.490 nan 8.230 nan 0.000 0.589 223 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 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683