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 1log_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP N 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 0.000 174.717 174.700 0.028 0.000 1.109 1 T CA 0.000 62.112 62.100 0.019 0.000 1.349 1 T CB 0.000 68.881 68.868 0.022 0.000 0.612 2 E N 1.514 121.732 120.200 0.030 0.000 2.246 2 E HA 0.647 4.997 4.350 -0.001 0.000 0.266 2 E C -0.749 175.887 176.600 0.060 0.000 0.880 2 E CA -0.857 55.574 56.400 0.051 0.000 0.762 2 E CB 1.921 31.660 29.700 0.066 0.000 1.180 2 E HN 0.709 nan 8.360 nan 0.000 0.416 3 T N -0.510 114.084 114.554 0.066 0.000 2.893 3 T HA 0.614 4.964 4.350 -0.001 0.000 0.293 3 T C -0.333 174.419 174.700 0.087 0.000 1.027 3 T CA -0.723 61.421 62.100 0.073 0.000 0.988 3 T CB 1.830 70.732 68.868 0.058 0.000 1.043 3 T HN 0.174 nan 8.240 nan 0.000 0.461 4 T N 2.357 116.970 114.554 0.100 0.000 2.841 4 T HA 0.760 5.110 4.350 -0.001 0.000 0.283 4 T C -0.791 173.970 174.700 0.102 0.000 1.000 4 T CA -0.686 61.490 62.100 0.128 0.000 0.977 4 T CB 1.577 70.544 68.868 0.166 0.000 0.979 4 T HN 0.826 nan 8.240 nan 0.000 0.446 5 S N 2.069 117.836 115.700 0.112 0.000 2.541 5 S HA 0.875 5.344 4.470 -0.001 0.000 0.271 5 S C -1.401 173.268 174.600 0.115 0.000 1.133 5 S CA -1.010 57.208 58.200 0.030 0.000 0.876 5 S CB 1.343 64.542 63.200 -0.002 0.000 1.105 5 S HN 0.767 nan 8.310 nan 0.000 0.470 6 F N -1.001 118.861 119.950 -0.146 0.000 2.693 6 F HA 0.876 5.403 4.527 -0.001 0.000 0.309 6 F C -0.841 174.889 175.800 -0.115 0.000 1.129 6 F CA -0.883 57.033 58.000 -0.139 0.000 0.948 6 F CB 1.072 39.919 39.000 -0.255 0.000 1.315 6 F HN 0.613 nan 8.300 nan 0.000 0.447 7 S N 1.353 117.085 115.700 0.053 0.000 2.540 7 S HA 0.855 5.325 4.470 -0.001 0.000 0.275 7 S C -1.453 173.173 174.600 0.044 0.000 1.123 7 S CA -0.690 57.490 58.200 -0.034 0.000 0.907 7 S CB 1.693 64.853 63.200 -0.066 0.000 1.081 7 S HN 0.810 nan 8.310 nan 0.000 0.476 8 I N 2.573 123.125 120.570 -0.030 0.000 2.448 8 I HA 0.295 4.465 4.170 -0.001 0.000 0.281 8 I C 0.634 176.586 176.117 -0.276 0.000 1.027 8 I CA -0.513 60.647 61.300 -0.234 0.000 1.111 8 I CB 1.957 39.663 38.000 -0.491 0.000 1.236 8 I HN 0.764 nan 8.210 nan 0.000 0.452 9 T N 3.583 118.036 114.554 -0.170 0.000 3.014 9 T HA 0.041 4.391 4.350 -0.001 0.000 0.263 9 T C 0.519 175.179 174.700 -0.067 0.000 1.078 9 T CA 0.998 63.049 62.100 -0.081 0.000 1.135 9 T CB -0.003 68.841 68.868 -0.040 0.000 0.895 9 T HN 0.493 nan 8.240 nan 0.000 0.480 10 K N 0.843 121.162 120.400 -0.135 0.000 2.565 10 K HA 0.263 4.582 4.320 -0.001 0.000 0.251 10 K C -1.616 174.935 176.600 -0.081 0.000 0.956 10 K CA -0.746 55.537 56.287 -0.006 0.000 0.809 10 K CB 0.186 32.707 32.500 0.035 0.000 1.267 10 K HN -0.046 nan 8.250 nan 0.000 0.438 11 F N 1.127 121.116 119.950 0.066 0.000 2.418 11 F HA 0.534 5.061 4.527 -0.001 0.000 0.341 11 F C 1.572 177.411 175.800 0.066 0.000 1.120 11 F CA 0.854 58.902 58.000 0.080 0.000 1.232 11 F CB 1.150 40.203 39.000 0.088 0.000 1.175 11 F HN 0.756 nan 8.300 nan 0.000 0.569 12 G N 1.378 110.303 108.800 0.209 0.000 2.552 12 G HA2 0.467 4.426 3.960 -0.001 0.000 0.324 12 G HA3 0.467 4.426 3.960 -0.001 0.000 0.324 12 G C -2.125 172.866 174.900 0.152 0.000 1.217 12 G CA -1.306 43.877 45.100 0.140 0.000 0.989 12 G HN 0.392 nan 8.290 nan 0.000 0.490 13 P HA -0.004 nan 4.420 nan 0.000 0.221 13 P C -0.107 177.246 177.300 0.089 0.000 1.150 13 P CA 1.082 64.234 63.100 0.087 0.000 0.800 13 P CB 0.528 32.266 31.700 0.064 0.000 0.787 14 D N 0.076 120.536 120.400 0.101 0.000 2.412 14 D HA 0.150 4.789 4.640 -0.001 0.000 0.276 14 D C -0.647 175.739 176.300 0.144 0.000 1.196 14 D CA -0.459 53.605 54.000 0.108 0.000 0.905 14 D CB 0.017 40.860 40.800 0.072 0.000 1.081 14 D HN -0.270 nan 8.370 nan 0.000 0.502 15 Q N 2.097 122.037 119.800 0.233 0.000 2.681 15 Q HA 0.185 4.525 4.340 -0.001 0.000 0.222 15 Q C 0.798 176.909 176.000 0.185 0.000 1.258 15 Q CA 0.015 55.957 55.803 0.231 0.000 1.014 15 Q CB 0.555 29.511 28.738 0.363 0.000 1.384 15 Q HN 0.401 nan 8.270 nan 0.000 0.570 16 Q N 0.816 120.677 119.800 0.101 0.000 2.437 16 Q HA -0.107 4.232 4.340 -0.001 0.000 0.210 16 Q C 0.497 176.477 176.000 -0.034 0.000 0.972 16 Q CA 0.947 56.779 55.803 0.048 0.000 0.903 16 Q CB 0.224 28.977 28.738 0.025 0.000 0.967 16 Q HN 0.641 nan 8.270 nan 0.000 0.486 17 N N 0.038 118.703 118.700 -0.058 0.000 2.362 17 N HA 0.036 4.776 4.740 -0.001 0.000 0.204 17 N C -0.176 175.183 175.510 -0.252 0.000 1.166 17 N CA 0.203 53.146 53.050 -0.179 0.000 0.831 17 N CB 0.120 38.530 38.487 -0.130 0.000 1.008 17 N HN 0.117 nan 8.380 nan 0.000 0.472 18 L N 0.160 121.254 121.223 -0.214 0.000 2.341 18 L HA 0.569 4.909 4.340 -0.001 0.000 0.267 18 L C -0.367 176.225 176.870 -0.463 0.000 1.009 18 L CA -1.065 53.553 54.840 -0.370 0.000 0.819 18 L CB 2.221 43.997 42.059 -0.471 0.000 1.323 18 L HN -0.119 nan 8.230 nan 0.000 0.425 19 I N 1.273 121.559 120.570 -0.473 0.000 2.378 19 I HA 0.345 4.514 4.170 -0.001 0.000 0.291 19 I C -0.978 174.899 176.117 -0.399 0.000 0.992 19 I CA -0.262 60.854 61.300 -0.306 0.000 1.154 19 I CB 1.466 39.357 38.000 -0.181 0.000 1.315 19 I HN 0.261 nan 8.210 nan 0.000 0.448 20 F N 4.578 124.537 119.950 0.015 0.000 2.421 20 F HA 0.526 5.053 4.527 -0.001 0.000 0.337 20 F C 0.283 176.100 175.800 0.029 0.000 1.105 20 F CA -0.388 57.632 58.000 0.034 0.000 1.049 20 F CB 1.337 40.369 39.000 0.055 0.000 1.139 20 F HN 0.358 nan 8.300 nan 0.000 0.479 21 Q N 0.830 120.751 119.800 0.202 0.000 2.413 21 Q HA 0.615 4.955 4.340 -0.001 0.000 0.276 21 Q C 0.433 176.507 176.000 0.123 0.000 1.099 21 Q CA -0.487 55.389 55.803 0.122 0.000 0.814 21 Q CB 2.549 31.328 28.738 0.067 0.000 1.379 21 Q HN 0.892 nan 8.270 nan 0.000 0.436 22 G N 1.751 110.599 108.800 0.079 0.000 2.591 22 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.298 22 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.298 22 G C 0.057 175.006 174.900 0.082 0.000 1.195 22 G CA 0.549 45.690 45.100 0.067 0.000 0.989 22 G HN 0.713 nan 8.290 nan 0.000 0.551 23 D N 2.015 122.474 120.400 0.098 0.000 2.349 23 D HA 0.367 5.007 4.640 -0.001 0.000 0.214 23 D C 1.458 177.881 176.300 0.205 0.000 1.063 23 D CA 0.966 55.033 54.000 0.111 0.000 0.847 23 D CB -0.334 40.530 40.800 0.107 0.000 0.933 23 D HN 0.721 nan 8.370 nan 0.000 0.513 24 G N 0.501 109.439 108.800 0.231 0.000 2.441 24 G HA2 0.353 4.312 3.960 -0.001 0.000 0.243 24 G HA3 0.353 4.312 3.960 -0.001 0.000 0.243 24 G C -0.453 174.580 174.900 0.221 0.000 1.281 24 G CA 0.112 45.389 45.100 0.295 0.000 0.854 24 G HN 0.155 nan 8.290 nan 0.000 0.560 25 Y N -1.423 118.780 120.300 -0.162 0.000 2.788 25 Y HA 0.725 5.274 4.550 -0.001 0.000 0.335 25 Y C -0.376 175.363 175.900 -0.268 0.000 1.287 25 Y CA -1.169 56.599 58.100 -0.553 0.000 1.068 25 Y CB 0.616 38.852 38.460 -0.373 0.000 1.340 25 Y HN 0.760 nan 8.280 nan 0.000 0.449 26 T N -0.403 113.946 114.554 -0.341 0.000 2.829 26 T HA 0.655 5.005 4.350 -0.001 0.000 0.280 26 T C -0.788 173.800 174.700 -0.187 0.000 0.999 26 T CA -0.444 61.515 62.100 -0.236 0.000 0.983 26 T CB 1.550 70.449 68.868 0.053 0.000 0.968 26 T HN 1.021 nan 8.240 nan 0.000 0.446 27 T N 1.847 116.271 114.554 -0.217 0.000 2.952 27 T HA 0.405 4.755 4.350 -0.001 0.000 0.305 27 T C -0.707 173.983 174.700 -0.016 0.000 1.064 27 T CA -0.765 61.308 62.100 -0.046 0.000 1.008 27 T CB 0.592 69.457 68.868 -0.005 0.000 1.078 27 T HN 0.833 nan 8.240 nan 0.000 0.459 28 K N 3.462 123.881 120.400 0.033 0.000 3.311 28 K HA -0.232 4.088 4.320 -0.001 0.000 0.270 28 K C 0.055 176.686 176.600 0.052 0.000 0.927 28 K CA 0.964 57.275 56.287 0.039 0.000 0.706 28 K CB -0.984 31.533 32.500 0.029 0.000 1.418 28 K HN 0.899 nan 8.250 nan 0.000 0.459 29 E N -2.476 117.776 120.200 0.085 0.000 3.673 29 E HA -0.234 4.116 4.350 -0.001 0.000 0.309 29 E C -0.470 176.255 176.600 0.209 0.000 0.819 29 E CA 1.811 58.299 56.400 0.147 0.000 1.111 29 E CB -0.572 29.198 29.700 0.115 0.000 1.561 29 E HN 0.594 nan 8.360 nan 0.000 0.450 30 R N -0.023 120.524 120.500 0.078 0.000 2.711 30 R HA 0.579 4.919 4.340 -0.001 0.000 0.284 30 R C -0.705 175.431 176.300 -0.273 0.000 0.968 30 R CA -1.206 54.867 56.100 -0.045 0.000 0.924 30 R CB 1.277 31.527 30.300 -0.083 0.000 1.162 30 R HN -0.003 nan 8.270 nan 0.000 0.465 31 L N 1.532 122.375 121.223 -0.634 0.000 2.278 31 L HA 0.292 4.632 4.340 -0.001 0.000 0.287 31 L C -0.774 175.870 176.870 -0.377 0.000 1.072 31 L CA 0.549 55.011 54.840 -0.630 0.000 0.819 31 L CB 1.313 42.755 42.059 -1.029 0.000 1.176 31 L HN 0.547 nan 8.230 nan 0.000 0.435 32 T N 6.840 121.152 114.554 -0.403 0.000 2.733 32 T HA 0.300 4.649 4.350 -0.001 0.000 0.294 32 T C 1.122 175.734 174.700 -0.148 0.000 0.956 32 T CA -0.486 61.415 62.100 -0.333 0.000 0.987 32 T CB 1.212 69.723 68.868 -0.596 0.000 0.920 32 T HN 0.414 nan 8.240 nan 0.000 0.470 33 L N 2.901 124.112 121.223 -0.020 0.000 2.168 33 L HA 0.218 4.558 4.340 -0.001 0.000 0.203 33 L C 1.597 178.536 176.870 0.114 0.000 1.078 33 L CA 1.264 56.156 54.840 0.087 0.000 0.780 33 L CB -0.967 41.176 42.059 0.140 0.000 0.939 33 L HN 0.800 nan 8.230 nan 0.000 0.451 34 T N -2.901 111.712 114.554 0.099 0.000 2.903 34 T HA 0.466 4.815 4.350 -0.001 0.000 0.299 34 T C -0.168 174.592 174.700 0.099 0.000 1.093 34 T CA -0.911 61.256 62.100 0.111 0.000 1.002 34 T CB 2.641 71.573 68.868 0.106 0.000 1.127 34 T HN -0.104 nan 8.240 nan 0.000 0.488 35 K N 0.626 121.093 120.400 0.112 0.000 2.179 35 K HA 0.655 4.975 4.320 -0.001 0.000 0.238 35 K C 0.315 176.961 176.600 0.076 0.000 1.033 35 K CA -0.908 55.437 56.287 0.096 0.000 0.926 35 K CB 0.812 33.375 32.500 0.105 0.000 1.151 35 K HN 0.788 nan 8.250 nan 0.000 0.492 36 A N 1.573 124.432 122.820 0.065 0.000 3.037 36 A HA 0.263 4.583 4.320 -0.001 0.000 0.272 36 A C -0.562 177.053 177.584 0.052 0.000 1.723 36 A CA -0.161 51.912 52.037 0.060 0.000 1.413 36 A CB -0.443 18.589 19.000 0.054 0.000 1.112 36 A HN 0.304 nan 8.150 nan 0.000 0.606 37 V N 2.102 122.047 119.914 0.052 0.000 3.007 37 V HA 0.464 4.583 4.120 -0.001 0.000 0.311 37 V C -0.126 175.991 176.094 0.039 0.000 1.120 37 V CA -1.052 61.273 62.300 0.042 0.000 0.980 37 V CB 2.150 33.998 31.823 0.042 0.000 1.033 37 V HN 0.867 nan 8.190 nan 0.000 0.429 38 R N 3.508 124.025 120.500 0.029 0.000 2.582 38 R HA 0.357 4.697 4.340 -0.001 0.000 0.271 38 R C 0.264 176.576 176.300 0.020 0.000 1.078 38 R CA -0.099 56.014 56.100 0.021 0.000 1.127 38 R CB 0.194 30.503 30.300 0.015 0.000 1.038 38 R HN 0.853 nan 8.270 nan 0.000 0.500 39 N N 0.952 119.661 118.700 0.015 0.000 2.705 39 N HA -0.167 4.573 4.740 -0.001 0.000 0.255 39 N C -0.780 174.746 175.510 0.026 0.000 1.008 39 N CA 1.651 54.712 53.050 0.018 0.000 0.742 39 N CB -1.028 37.467 38.487 0.013 0.000 0.906 39 N HN 0.773 nan 8.380 nan 0.000 0.541 40 T N -4.215 110.361 114.554 0.037 0.000 2.888 40 T HA 0.783 5.133 4.350 -0.001 0.000 0.288 40 T C -0.084 174.649 174.700 0.054 0.000 1.063 40 T CA -0.856 61.269 62.100 0.043 0.000 1.010 40 T CB 2.910 71.808 68.868 0.048 0.000 1.214 40 T HN 0.041 nan 8.240 nan 0.000 0.533 41 V N -0.586 119.361 119.914 0.055 0.000 2.841 41 V HA 0.886 5.005 4.120 -0.001 0.000 0.310 41 V C -0.645 175.495 176.094 0.077 0.000 1.090 41 V CA -0.073 62.263 62.300 0.060 0.000 0.930 41 V CB 1.766 33.609 31.823 0.033 0.000 1.014 41 V HN 1.507 nan 8.190 nan 0.000 0.425 42 G N 5.594 114.453 108.800 0.098 0.000 2.719 42 G HA2 0.763 4.722 3.960 -0.001 0.000 0.298 42 G HA3 0.763 4.722 3.960 -0.001 0.000 0.298 42 G C -1.406 173.575 174.900 0.135 0.000 1.433 42 G CA -0.826 44.351 45.100 0.129 0.000 1.034 42 G HN 0.792 nan 8.290 nan 0.000 0.517 43 R N 0.366 120.954 120.500 0.147 0.000 2.771 43 R HA 0.819 5.159 4.340 -0.001 0.000 0.274 43 R C -1.126 175.257 176.300 0.138 0.000 0.987 43 R CA -1.014 55.177 56.100 0.151 0.000 0.908 43 R CB 2.721 33.106 30.300 0.141 0.000 1.213 43 R HN 0.750 nan 8.270 nan 0.000 0.468 44 A N 2.878 125.739 122.820 0.070 0.000 2.427 44 A HA 0.645 4.964 4.320 -0.001 0.000 0.298 44 A C -1.128 176.369 177.584 -0.144 0.000 1.036 44 A CA -0.672 51.314 52.037 -0.086 0.000 0.701 44 A CB 1.191 20.143 19.000 -0.079 0.000 1.250 44 A HN 0.542 nan 8.150 nan 0.000 0.412 45 L N 1.695 122.794 121.223 -0.206 0.000 2.342 45 L HA 0.459 4.799 4.340 -0.001 0.000 0.271 45 L C -0.533 176.237 176.870 -0.167 0.000 1.008 45 L CA -1.006 53.719 54.840 -0.192 0.000 0.818 45 L CB 1.687 43.655 42.059 -0.152 0.000 1.296 45 L HN 0.787 nan 8.230 nan 0.000 0.427 46 Y N 0.884 121.028 120.300 -0.261 0.000 2.425 46 Y HA -0.013 4.537 4.550 -0.001 0.000 0.331 46 Y C 1.480 177.214 175.900 -0.276 0.000 1.157 46 Y CA -0.160 57.736 58.100 -0.339 0.000 1.372 46 Y CB 1.426 39.658 38.460 -0.380 0.000 1.253 46 Y HN 0.732 nan 8.280 nan 0.000 0.536 47 S N 1.655 116.846 115.700 -0.848 0.000 2.423 47 S HA -0.068 4.401 4.470 -0.001 0.000 0.231 47 S C 0.981 175.244 174.600 -0.563 0.000 1.014 47 S CA 0.553 58.393 58.200 -0.599 0.000 0.965 47 S CB -0.411 62.492 63.200 -0.496 0.000 0.785 47 S HN 0.543 nan 8.310 nan 0.000 0.495 48 S N 3.163 118.375 115.700 -0.813 0.000 2.523 48 S HA 0.463 4.932 4.470 -0.001 0.000 0.275 48 S C -2.647 171.891 174.600 -0.103 0.000 1.281 48 S CA -1.680 56.322 58.200 -0.330 0.000 1.050 48 S CB 0.110 63.205 63.200 -0.176 0.000 0.937 48 S HN 0.161 nan 8.310 nan 0.000 0.492 49 P HA 0.184 nan 4.420 nan 0.000 0.265 49 P C -0.930 176.382 177.300 0.020 0.000 1.187 49 P CA 0.210 63.287 63.100 -0.039 0.000 0.766 49 P CB 0.258 31.915 31.700 -0.072 0.000 0.820 50 I N 2.290 122.879 120.570 0.031 0.000 2.474 50 I HA 0.203 4.373 4.170 -0.001 0.000 0.294 50 I C 0.284 176.452 176.117 0.084 0.000 1.005 50 I CA -0.865 60.478 61.300 0.072 0.000 1.113 50 I CB 1.350 39.385 38.000 0.059 0.000 1.289 50 I HN 0.366 nan 8.210 nan 0.000 0.436 51 H N 6.284 125.355 119.070 0.001 0.000 2.911 51 H HA 0.251 4.806 4.556 -0.001 0.000 0.273 51 H C 0.195 175.534 175.328 0.019 0.000 1.157 51 H CA -0.111 55.925 56.048 -0.020 0.000 1.402 51 H CB 1.103 30.853 29.762 -0.020 0.000 1.463 51 H HN 0.537 nan 8.280 nan 0.000 0.475 52 I N 5.733 126.428 120.570 0.209 0.000 3.228 52 I HA 0.107 4.276 4.170 -0.001 0.000 0.279 52 I C -0.228 176.070 176.117 0.301 0.000 1.221 52 I CA 0.246 61.662 61.300 0.194 0.000 1.458 52 I CB 0.122 38.210 38.000 0.147 0.000 1.105 52 I HN 0.531 nan 8.210 nan 0.000 0.445 53 W N -0.868 120.468 121.300 0.061 0.000 3.005 53 W HA 0.458 5.117 4.660 -0.001 0.000 0.343 53 W C -1.929 174.592 176.519 0.003 0.000 1.243 53 W CA -1.179 56.173 57.345 0.010 0.000 1.186 53 W CB 0.299 29.790 29.460 0.051 0.000 1.453 53 W HN -0.176 nan 8.180 nan 0.000 0.575 54 D N 0.598 121.047 120.400 0.081 0.000 2.492 54 D HA 0.342 4.982 4.640 -0.001 0.000 0.248 54 D C 1.140 177.472 176.300 0.053 0.000 1.101 54 D CA -0.212 53.748 54.000 -0.067 0.000 0.840 54 D CB 2.254 43.017 40.800 -0.062 0.000 1.209 54 D HN 0.354 nan 8.370 nan 0.000 0.524 55 S N 3.708 119.322 115.700 -0.144 0.000 2.399 55 S HA -0.195 4.275 4.470 -0.001 0.000 0.231 55 S C 1.735 176.392 174.600 0.095 0.000 1.022 55 S CA 0.670 58.909 58.200 0.064 0.000 0.983 55 S CB -0.099 63.080 63.200 -0.035 0.000 0.803 55 S HN 0.528 nan 8.310 nan 0.000 0.480 56 K N 1.308 121.736 120.400 0.048 0.000 2.026 56 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 56 K C 2.256 178.896 176.600 0.066 0.000 1.048 56 K CA 1.852 58.169 56.287 0.050 0.000 0.929 56 K CB -0.388 32.130 32.500 0.032 0.000 0.713 56 K HN 0.689 nan 8.250 nan 0.000 0.439 57 T N -4.129 110.469 114.554 0.074 0.000 3.037 57 T HA 0.193 4.543 4.350 -0.001 0.000 0.252 57 T C 1.277 176.039 174.700 0.103 0.000 1.073 57 T CA 0.548 62.692 62.100 0.074 0.000 1.091 57 T CB 0.576 69.477 68.868 0.055 0.000 0.935 57 T HN 0.363 nan 8.240 nan 0.000 0.488 58 G N 1.802 110.700 108.800 0.164 0.000 2.148 58 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.254 58 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.254 58 G C -0.088 174.930 174.900 0.198 0.000 0.981 58 G CA -0.127 45.102 45.100 0.214 0.000 0.670 58 G HN 0.595 nan 8.290 nan 0.000 0.528 59 N N -0.382 118.419 118.700 0.169 0.000 2.508 59 N HA 0.503 5.243 4.740 -0.001 0.000 0.264 59 N C 0.178 175.816 175.510 0.212 0.000 1.216 59 N CA 0.122 53.258 53.050 0.143 0.000 0.943 59 N CB 1.565 40.103 38.487 0.085 0.000 1.113 59 N HN 0.189 nan 8.380 nan 0.000 0.447 60 V N 0.671 120.705 119.914 0.201 0.000 2.735 60 V HA 0.637 4.757 4.120 -0.001 0.000 0.310 60 V C 0.201 176.446 176.094 0.251 0.000 1.061 60 V CA -1.149 61.312 62.300 0.269 0.000 0.913 60 V CB 1.692 33.681 31.823 0.276 0.000 1.005 60 V HN 0.792 nan 8.190 nan 0.000 0.428 61 A N 3.566 126.551 122.820 0.275 0.000 2.366 61 A HA 0.482 4.801 4.320 -0.001 0.000 0.249 61 A C 0.134 177.947 177.584 0.381 0.000 1.084 61 A CA -0.319 51.878 52.037 0.268 0.000 0.794 61 A CB 0.073 19.229 19.000 0.260 0.000 1.034 61 A HN 0.821 nan 8.150 nan 0.000 0.491 62 N N -0.080 118.790 118.700 0.283 0.000 2.487 62 N HA 0.705 5.444 4.740 -0.001 0.000 0.292 62 N C -0.959 174.743 175.510 0.319 0.000 1.108 62 N CA 0.204 53.399 53.050 0.241 0.000 0.956 62 N CB 1.399 39.940 38.487 0.091 0.000 1.176 62 N HN 0.599 nan 8.380 nan 0.000 0.484 63 F N -1.768 118.298 119.950 0.193 0.000 2.686 63 F HA 0.739 5.266 4.527 -0.001 0.000 0.311 63 F C -1.396 174.456 175.800 0.086 0.000 1.128 63 F CA -1.059 57.011 58.000 0.118 0.000 0.946 63 F CB 0.791 39.867 39.000 0.126 0.000 1.336 63 F HN 0.088 nan 8.300 nan 0.000 0.457 64 V N 0.348 120.391 119.914 0.216 0.000 2.888 64 V HA 0.829 4.948 4.120 -0.001 0.000 0.309 64 V C -0.859 175.286 176.094 0.084 0.000 1.114 64 V CA -0.616 61.725 62.300 0.069 0.000 0.940 64 V CB 1.432 33.245 31.823 -0.017 0.000 1.021 64 V HN 1.109 nan 8.190 nan 0.000 0.426 65 T N 2.033 116.585 114.554 -0.004 0.000 2.952 65 T HA 0.724 5.073 4.350 -0.001 0.000 0.305 65 T C -0.728 173.901 174.700 -0.119 0.000 1.064 65 T CA -0.115 61.928 62.100 -0.096 0.000 1.008 65 T CB 1.610 70.337 68.868 -0.234 0.000 1.078 65 T HN 1.182 nan 8.240 nan 0.000 0.459 66 S N 3.260 118.911 115.700 -0.082 0.000 2.548 66 S HA 0.956 5.426 4.470 -0.001 0.000 0.286 66 S C -1.096 173.529 174.600 0.043 0.000 1.098 66 S CA -0.835 57.278 58.200 -0.144 0.000 0.930 66 S CB 1.324 64.447 63.200 -0.128 0.000 1.070 66 S HN 0.788 nan 8.310 nan 0.000 0.480 67 F N -2.035 117.908 119.950 -0.012 0.000 2.668 67 F HA 0.790 5.316 4.527 -0.001 0.000 0.309 67 F C -0.868 174.986 175.800 0.089 0.000 1.117 67 F CA -0.960 57.078 58.000 0.064 0.000 0.951 67 F CB 1.121 40.194 39.000 0.123 0.000 1.323 67 F HN 0.457 nan 8.300 nan 0.000 0.451 68 T N 2.735 117.472 114.554 0.305 0.000 2.797 68 T HA 0.674 5.023 4.350 -0.001 0.000 0.279 68 T C -1.121 173.745 174.700 0.277 0.000 0.991 68 T CA -0.392 61.810 62.100 0.171 0.000 0.979 68 T CB 0.881 69.794 68.868 0.074 0.000 0.943 68 T HN 0.618 nan 8.240 nan 0.000 0.444 69 F N 1.318 121.265 119.950 -0.005 0.000 2.631 69 F HA 0.940 5.466 4.527 -0.001 0.000 0.328 69 F C -1.476 174.252 175.800 -0.119 0.000 1.067 69 F CA -1.450 56.468 58.000 -0.137 0.000 0.969 69 F CB 1.019 39.768 39.000 -0.418 0.000 1.332 69 F HN 0.259 nan 8.300 nan 0.000 0.490 70 V N 2.879 122.715 119.914 -0.130 0.000 2.686 70 V HA 0.449 4.569 4.120 -0.001 0.000 0.306 70 V C -0.564 175.537 176.094 0.012 0.000 1.065 70 V CA -0.702 61.518 62.300 -0.133 0.000 0.894 70 V CB 1.847 33.632 31.823 -0.063 0.000 1.004 70 V HN 0.749 nan 8.190 nan 0.000 0.424 71 I N 3.329 123.934 120.570 0.059 0.000 2.404 71 I HA 0.453 4.623 4.170 -0.001 0.000 0.293 71 I C -0.859 175.301 176.117 0.072 0.000 0.992 71 I CA -0.228 61.152 61.300 0.134 0.000 1.149 71 I CB 1.849 40.005 38.000 0.260 0.000 1.315 71 I HN 0.625 nan 8.210 nan 0.000 0.446 72 D N 5.747 126.183 120.400 0.060 0.000 2.408 72 D HA 0.524 5.164 4.640 -0.001 0.000 0.261 72 D C -0.401 175.928 176.300 0.049 0.000 1.190 72 D CA -0.125 53.898 54.000 0.039 0.000 0.910 72 D CB 1.094 41.910 40.800 0.026 0.000 1.097 72 D HN 0.592 nan 8.370 nan 0.000 0.522 73 A N 3.662 126.511 122.820 0.048 0.000 2.286 73 A HA 0.525 4.844 4.320 -0.001 0.000 0.286 73 A C -1.423 176.189 177.584 0.047 0.000 1.097 73 A CA -1.089 50.981 52.037 0.055 0.000 0.821 73 A CB 0.493 19.525 19.000 0.054 0.000 1.076 73 A HN 0.495 nan 8.150 nan 0.000 0.490 74 P HA -0.062 nan 4.420 nan 0.000 0.221 74 P C -0.142 177.195 177.300 0.061 0.000 1.145 74 P CA 1.421 64.554 63.100 0.054 0.000 0.795 74 P CB -0.017 31.718 31.700 0.058 0.000 0.775 75 N N -4.491 114.253 118.700 0.073 0.000 3.185 75 N HA 0.070 4.809 4.740 -0.001 0.000 0.238 75 N C -0.427 175.121 175.510 0.062 0.000 1.451 75 N CA -0.530 52.577 53.050 0.095 0.000 0.888 75 N CB 0.299 38.885 38.487 0.164 0.000 1.413 75 N HN -0.385 nan 8.380 nan 0.000 0.511 76 S N -0.392 115.298 115.700 -0.017 0.000 2.660 76 S HA 0.055 4.524 4.470 -0.001 0.000 0.228 76 S C 0.219 174.566 174.600 -0.421 0.000 0.966 76 S CA 0.496 58.543 58.200 -0.255 0.000 0.940 76 S CB -0.685 62.257 63.200 -0.430 0.000 0.773 76 S HN 0.493 nan 8.310 nan 0.000 0.535 77 Y N 0.634 120.938 120.300 0.006 0.000 2.607 77 Y HA 0.312 4.861 4.550 -0.001 0.000 0.276 77 Y C 0.715 176.643 175.900 0.046 0.000 1.117 77 Y CA -0.357 57.751 58.100 0.013 0.000 1.273 77 Y CB 0.234 38.700 38.460 0.009 0.000 1.282 77 Y HN 0.121 nan 8.280 nan 0.000 0.514 78 N N 1.490 120.314 118.700 0.206 0.000 2.955 78 N HA 0.355 5.094 4.740 -0.001 0.000 0.242 78 N C -1.338 174.270 175.510 0.164 0.000 1.123 78 N CA 0.217 53.379 53.050 0.185 0.000 0.949 78 N CB 1.548 40.126 38.487 0.152 0.000 1.214 78 N HN -0.128 nan 8.380 nan 0.000 0.504 79 V N 0.130 120.158 119.914 0.190 0.000 2.709 79 V HA 0.959 5.078 4.120 -0.001 0.000 0.308 79 V C -0.180 176.076 176.094 0.271 0.000 1.062 79 V CA -0.920 61.484 62.300 0.174 0.000 0.901 79 V CB 1.677 33.567 31.823 0.112 0.000 1.003 79 V HN 0.565 nan 8.190 nan 0.000 0.425 80 A N 2.149 125.095 122.820 0.211 0.000 2.586 80 A HA 0.631 4.951 4.320 -0.001 0.000 0.291 80 A C -0.262 177.405 177.584 0.139 0.000 1.062 80 A CA -0.337 51.817 52.037 0.195 0.000 0.666 80 A CB 1.551 20.541 19.000 -0.018 0.000 1.281 80 A HN 0.680 nan 8.150 nan 0.000 0.421 81 D N -0.299 120.187 120.400 0.143 0.000 2.355 81 D HA 0.395 5.035 4.640 -0.001 0.000 0.206 81 D C 0.924 177.386 176.300 0.271 0.000 1.010 81 D CA 1.835 55.948 54.000 0.188 0.000 0.875 81 D CB 1.062 41.941 40.800 0.132 0.000 0.966 81 D HN 1.317 nan 8.370 nan 0.000 0.512 82 G N 0.335 109.307 108.800 0.286 0.000 2.302 82 G HA2 0.127 4.086 3.960 -0.001 0.000 0.276 82 G HA3 0.127 4.086 3.960 -0.001 0.000 0.276 82 G C -1.894 173.244 174.900 0.397 0.000 1.316 82 G CA -0.662 44.664 45.100 0.376 0.000 0.988 82 G HN 0.099 nan 8.290 nan 0.000 0.479 83 F N -0.232 119.849 119.950 0.218 0.000 2.631 83 F HA 0.824 5.350 4.527 -0.001 0.000 0.308 83 F C -0.722 175.215 175.800 0.228 0.000 1.097 83 F CA -0.188 57.909 58.000 0.162 0.000 0.952 83 F CB 2.393 41.434 39.000 0.069 0.000 1.307 83 F HN 0.758 nan 8.300 nan 0.000 0.450 84 T N 4.842 118.994 114.554 -0.669 0.000 2.993 84 T HA 0.413 4.763 4.350 -0.001 0.000 0.312 84 T C -2.027 172.421 174.700 -0.420 0.000 1.115 84 T CA -0.350 61.528 62.100 -0.371 0.000 1.027 84 T CB 0.984 69.790 68.868 -0.104 0.000 1.116 84 T HN 0.499 nan 8.240 nan 0.000 0.464 85 F N 6.463 126.246 119.950 -0.278 0.000 2.410 85 F HA 0.728 5.254 4.527 -0.001 0.000 0.349 85 F C -1.034 174.766 175.800 -0.000 0.000 1.117 85 F CA -1.330 56.554 58.000 -0.193 0.000 1.104 85 F CB 0.291 39.283 39.000 -0.014 0.000 1.122 85 F HN 0.535 nan 8.300 nan 0.000 0.483 86 F N 4.970 124.435 119.950 -0.809 0.000 2.611 86 F HA 0.830 5.357 4.527 -0.001 0.000 0.324 86 F C -1.714 173.669 175.800 -0.696 0.000 1.061 86 F CA -1.732 55.917 58.000 -0.584 0.000 0.954 86 F CB 1.233 39.994 39.000 -0.398 0.000 1.301 86 F HN 0.217 nan 8.300 nan 0.000 0.482 87 I N 2.076 122.532 120.570 -0.190 0.000 2.468 87 I HA 0.724 4.894 4.170 -0.001 0.000 0.285 87 I C -0.605 175.511 176.117 -0.002 0.000 1.039 87 I CA -0.691 60.485 61.300 -0.207 0.000 1.074 87 I CB 1.502 39.396 38.000 -0.177 0.000 1.228 87 I HN 1.017 nan 8.210 nan 0.000 0.436 88 A N 6.761 129.599 122.820 0.029 0.000 2.564 88 A HA 0.953 5.273 4.320 -0.001 0.000 0.288 88 A C -2.802 174.790 177.584 0.014 0.000 1.164 88 A CA -1.516 50.554 52.037 0.055 0.000 0.712 88 A CB 0.942 20.029 19.000 0.146 0.000 1.303 88 A HN 0.425 nan 8.150 nan 0.000 0.418 89 P HA 0.148 nan 4.420 nan 0.000 0.267 89 P C 1.050 178.338 177.300 -0.020 0.000 1.201 89 P CA -0.214 62.880 63.100 -0.010 0.000 0.775 89 P CB 0.401 32.091 31.700 -0.017 0.000 0.854 90 V N 1.319 121.212 119.914 -0.035 0.000 2.453 90 V HA -0.217 3.903 4.120 -0.001 0.000 0.252 90 V C 1.353 177.421 176.094 -0.044 0.000 1.068 90 V CA 2.472 64.743 62.300 -0.048 0.000 1.070 90 V CB -1.012 30.774 31.823 -0.061 0.000 0.664 90 V HN 0.735 nan 8.190 nan 0.000 0.461 91 D N -1.302 119.075 120.400 -0.039 0.000 2.491 91 D HA 0.025 4.664 4.640 -0.001 0.000 0.228 91 D C 0.746 177.024 176.300 -0.037 0.000 1.183 91 D CA -0.072 53.904 54.000 -0.039 0.000 0.827 91 D CB -0.341 40.435 40.800 -0.040 0.000 0.989 91 D HN 0.252 nan 8.370 nan 0.000 0.494 92 T N 0.951 115.489 114.554 -0.028 0.000 2.905 92 T HA 0.114 4.463 4.350 -0.001 0.000 0.299 92 T C 0.052 174.725 174.700 -0.045 0.000 1.024 92 T CA 0.082 62.160 62.100 -0.037 0.000 1.151 92 T CB 0.274 69.156 68.868 0.024 0.000 0.987 92 T HN 0.426 nan 8.240 nan 0.000 0.535 93 K N 4.019 124.370 120.400 -0.082 0.000 2.444 93 K HA 0.669 4.989 4.320 -0.001 0.000 0.252 93 K C -3.232 173.297 176.600 -0.120 0.000 0.993 93 K CA -2.486 53.757 56.287 -0.074 0.000 0.847 93 K CB 1.291 33.755 32.500 -0.060 0.000 1.340 93 K HN 0.189 nan 8.250 nan 0.000 0.446 94 P HA -0.009 nan 4.420 nan 0.000 0.264 94 P C -0.669 176.546 177.300 -0.142 0.000 1.193 94 P CA 0.063 63.086 63.100 -0.128 0.000 0.763 94 P CB 0.594 32.253 31.700 -0.069 0.000 0.810 95 Q N 1.089 120.778 119.800 -0.186 0.000 2.681 95 Q HA 0.308 4.648 4.340 -0.001 0.000 0.174 95 Q C 0.249 176.169 176.000 -0.133 0.000 1.063 95 Q CA -0.264 55.437 55.803 -0.170 0.000 0.880 95 Q CB -0.564 28.043 28.738 -0.218 0.000 3.009 95 Q HN 0.301 nan 8.270 nan 0.000 0.427 96 T N 0.943 115.406 114.554 -0.151 0.000 2.932 96 T HA 0.317 4.667 4.350 -0.001 0.000 0.312 96 T C 0.522 175.235 174.700 0.022 0.000 1.071 96 T CA 0.192 62.219 62.100 -0.122 0.000 1.128 96 T CB 0.380 69.027 68.868 -0.369 0.000 0.984 96 T HN 0.561 nan 8.240 nan 0.000 0.549 97 G N 0.260 109.094 108.800 0.057 0.000 2.531 97 G HA2 0.569 4.528 3.960 -0.001 0.000 0.253 97 G HA3 0.569 4.528 3.960 -0.001 0.000 0.253 97 G C 0.831 175.838 174.900 0.180 0.000 1.439 97 G CA -0.100 45.056 45.100 0.093 0.000 1.056 97 G HN 1.170 nan 8.290 nan 0.000 0.555 98 G N -0.846 108.030 108.800 0.127 0.000 2.583 98 G HA2 0.029 3.989 3.960 -0.001 0.000 0.292 98 G HA3 0.029 3.989 3.960 -0.001 0.000 0.292 98 G C 1.431 176.425 174.900 0.156 0.000 1.203 98 G CA 0.971 46.142 45.100 0.118 0.000 0.987 98 G HN 1.794 nan 8.290 nan 0.000 0.554 99 G N -1.336 107.580 108.800 0.193 0.000 2.598 99 G HA2 0.200 4.160 3.960 -0.001 0.000 0.215 99 G HA3 0.200 4.160 3.960 -0.001 0.000 0.215 99 G C 1.333 176.354 174.900 0.201 0.000 1.131 99 G CA 1.541 46.800 45.100 0.263 0.000 0.785 99 G HN 0.603 nan 8.290 nan 0.000 0.539 100 Y N -0.966 119.462 120.300 0.214 0.000 2.544 100 Y HA 0.238 4.788 4.550 -0.001 0.000 0.286 100 Y C 1.371 177.296 175.900 0.041 0.000 1.141 100 Y CA -0.395 57.737 58.100 0.054 0.000 1.299 100 Y CB 0.396 38.850 38.460 -0.010 0.000 1.030 100 Y HN -0.030 nan 8.280 nan 0.000 0.543 101 L N -0.291 121.034 121.223 0.169 0.000 4.496 101 L HA -0.271 4.068 4.340 -0.001 0.000 0.419 101 L C 1.420 178.275 176.870 -0.025 0.000 1.139 101 L CA 1.113 56.002 54.840 0.083 0.000 0.975 101 L CB -1.878 40.234 42.059 0.088 0.000 2.099 101 L HN 0.472 nan 8.230 nan 0.000 0.818 102 G N -2.283 106.498 108.800 -0.031 0.000 2.168 102 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.263 102 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.263 102 G C 0.786 175.499 174.900 -0.312 0.000 0.977 102 G CA 0.777 45.802 45.100 -0.125 0.000 0.659 102 G HN 0.740 nan 8.290 nan 0.000 0.533 103 V N -1.553 118.115 119.914 -0.409 0.000 3.539 103 V HA 0.632 4.752 4.120 -0.001 0.000 0.262 103 V C 0.451 175.984 176.094 -0.935 0.000 1.381 103 V CA 0.800 62.623 62.300 -0.795 0.000 1.060 103 V CB 0.114 31.372 31.823 -0.942 0.000 0.842 103 V HN 0.221 nan 8.190 nan 0.000 0.445 104 F N -0.227 119.644 119.950 -0.131 0.000 2.679 104 F HA 0.574 5.100 4.527 -0.001 0.000 0.341 104 F C 0.958 176.681 175.800 -0.129 0.000 1.095 104 F CA -0.889 57.041 58.000 -0.117 0.000 1.004 104 F CB 1.192 40.139 39.000 -0.088 0.000 1.388 104 F HN -0.267 nan 8.300 nan 0.000 0.505 105 N N -0.821 117.912 118.700 0.055 0.000 2.113 105 N HA 0.110 4.850 4.740 -0.001 0.000 0.223 105 N C -0.719 174.633 175.510 -0.263 0.000 1.310 105 N CA 0.320 53.208 53.050 -0.270 0.000 0.896 105 N CB 1.571 39.941 38.487 -0.195 0.000 1.097 105 N HN 0.393 nan 8.380 nan 0.000 0.507 106 S N -0.625 115.071 115.700 -0.007 0.000 2.615 106 S HA 0.296 4.766 4.470 -0.001 0.000 0.269 106 S C 0.057 174.616 174.600 -0.069 0.000 1.161 106 S CA -0.469 57.742 58.200 0.019 0.000 0.817 106 S CB 1.974 65.153 63.200 -0.036 0.000 1.131 106 S HN -0.082 nan 8.310 nan 0.000 0.467 107 K N 0.519 120.882 120.400 -0.063 0.000 2.262 107 K HA 0.092 4.411 4.320 -0.001 0.000 0.200 107 K C -0.489 176.071 176.600 -0.066 0.000 1.049 107 K CA 0.595 56.809 56.287 -0.121 0.000 0.979 107 K CB -0.192 32.334 32.500 0.044 0.000 0.773 107 K HN 0.611 nan 8.250 nan 0.000 0.474 108 D N 0.259 120.644 120.400 -0.024 0.000 2.304 108 D HA -0.037 4.603 4.640 -0.001 0.000 0.247 108 D C -0.498 175.805 176.300 0.004 0.000 1.089 108 D CA -0.231 53.777 54.000 0.013 0.000 0.910 108 D CB 0.476 41.296 40.800 0.032 0.000 1.199 108 D HN 0.007 nan 8.370 nan 0.000 0.426 109 Y N 1.512 121.767 120.300 -0.076 0.000 2.810 109 Y HA -0.030 4.519 4.550 -0.001 0.000 0.332 109 Y C 0.076 175.945 175.900 -0.052 0.000 1.243 109 Y CA 0.477 58.529 58.100 -0.080 0.000 1.537 109 Y CB 0.420 38.846 38.460 -0.057 0.000 1.265 109 Y HN 0.146 nan 8.280 nan 0.000 0.572 110 D N 5.600 125.742 120.400 -0.431 0.000 2.462 110 D HA 0.139 4.779 4.640 -0.001 0.000 0.245 110 D C 0.306 176.356 176.300 -0.416 0.000 1.122 110 D CA -0.701 53.142 54.000 -0.262 0.000 0.864 110 D CB 0.906 41.612 40.800 -0.156 0.000 1.098 110 D HN 0.698 nan 8.370 nan 0.000 0.541 111 K N 1.057 121.320 120.400 -0.228 0.000 2.283 111 K HA -0.127 4.193 4.320 -0.001 0.000 0.202 111 K C 1.329 177.883 176.600 -0.077 0.000 1.048 111 K CA 1.423 57.636 56.287 -0.123 0.000 0.948 111 K CB -0.374 32.196 32.500 0.117 0.000 0.742 111 K HN 0.349 nan 8.250 nan 0.000 0.458 112 T N -1.520 112.996 114.554 -0.063 0.000 3.035 112 T HA -0.083 4.267 4.350 -0.001 0.000 0.268 112 T C 2.085 176.755 174.700 -0.051 0.000 1.109 112 T CA 1.067 63.143 62.100 -0.040 0.000 1.119 112 T CB 0.014 68.862 68.868 -0.033 0.000 0.900 112 T HN 0.313 nan 8.240 nan 0.000 0.503 113 S N 1.583 117.238 115.700 -0.075 0.000 2.345 113 S HA -0.175 4.294 4.470 -0.001 0.000 0.220 113 S C 1.308 175.886 174.600 -0.036 0.000 1.031 113 S CA 1.453 59.623 58.200 -0.049 0.000 0.996 113 S CB -0.757 62.439 63.200 -0.005 0.000 0.882 113 S HN 0.697 nan 8.310 nan 0.000 0.445 114 Q N 1.226 121.005 119.800 -0.034 0.000 2.457 114 Q HA -0.152 4.187 4.340 -0.001 0.000 0.283 114 Q C -0.224 175.787 176.000 0.017 0.000 1.234 114 Q CA 0.927 56.731 55.803 0.002 0.000 0.877 114 Q CB -2.608 26.140 28.738 0.017 0.000 1.250 114 Q HN 0.806 nan 8.270 nan 0.000 0.481 115 T N -3.363 111.217 114.554 0.043 0.000 2.900 115 T HA 0.696 5.045 4.350 -0.001 0.000 0.295 115 T C -0.802 173.984 174.700 0.143 0.000 1.044 115 T CA -0.372 61.755 62.100 0.044 0.000 0.995 115 T CB 2.541 71.346 68.868 -0.104 0.000 1.072 115 T HN 0.321 nan 8.240 nan 0.000 0.473 116 V N 1.977 121.958 119.914 0.113 0.000 2.604 116 V HA 0.944 5.064 4.120 -0.001 0.000 0.305 116 V C -0.591 175.594 176.094 0.151 0.000 1.043 116 V CA -0.246 62.147 62.300 0.155 0.000 0.888 116 V CB 0.937 32.822 31.823 0.102 0.000 0.995 116 V HN 1.556 nan 8.190 nan 0.000 0.429 117 A N 5.117 128.058 122.820 0.202 0.000 2.515 117 A HA 0.843 5.162 4.320 -0.001 0.000 0.298 117 A C -1.340 176.328 177.584 0.139 0.000 1.059 117 A CA -0.576 51.556 52.037 0.159 0.000 0.698 117 A CB 2.249 21.323 19.000 0.122 0.000 1.289 117 A HN 1.144 nan 8.150 nan 0.000 0.404 118 V N 2.803 122.788 119.914 0.120 0.000 2.328 118 V HA 0.356 4.476 4.120 -0.001 0.000 0.278 118 V C 0.066 176.037 176.094 -0.205 0.000 1.021 118 V CA -0.292 61.997 62.300 -0.017 0.000 0.838 118 V CB 0.944 32.812 31.823 0.074 0.000 0.999 118 V HN 1.002 nan 8.190 nan 0.000 0.447 119 E N 4.396 124.420 120.200 -0.292 0.000 2.248 119 E HA 0.644 4.994 4.350 -0.001 0.000 0.272 119 E C -1.532 174.658 176.600 -0.684 0.000 1.008 119 E CA -0.699 55.530 56.400 -0.285 0.000 0.856 119 E CB 1.610 31.289 29.700 -0.036 0.000 1.120 119 E HN 0.414 nan 8.360 nan 0.000 0.397 120 F N 1.398 121.337 119.950 -0.018 0.000 2.552 120 F HA 0.226 4.752 4.527 -0.001 0.000 0.369 120 F C -0.494 175.452 175.800 0.243 0.000 1.112 120 F CA -0.962 57.005 58.000 -0.055 0.000 1.129 120 F CB 1.376 40.304 39.000 -0.119 0.000 1.360 120 F HN 0.433 nan 8.300 nan 0.000 0.473 121 D N 1.586 122.143 120.400 0.262 0.000 2.280 121 D HA 0.208 4.848 4.640 -0.001 0.000 0.236 121 D C 0.870 177.335 176.300 0.275 0.000 1.082 121 D CA -0.150 53.963 54.000 0.188 0.000 0.834 121 D CB 1.627 42.357 40.800 -0.116 0.000 1.100 121 D HN 0.544 nan 8.370 nan 0.000 0.486 122 T N 0.741 115.496 114.554 0.336 0.000 3.069 122 T HA 0.214 4.563 4.350 -0.001 0.000 0.252 122 T C 0.342 175.201 174.700 0.266 0.000 1.053 122 T CA -0.379 61.874 62.100 0.255 0.000 0.964 122 T CB -0.109 68.915 68.868 0.260 0.000 1.005 122 T HN 0.230 nan 8.240 nan 0.000 0.532 123 F N 1.939 121.983 119.950 0.157 0.000 2.547 123 F HA 0.575 5.101 4.527 -0.001 0.000 0.316 123 F C -1.325 174.586 175.800 0.186 0.000 1.121 123 F CA -2.468 55.620 58.000 0.146 0.000 0.911 123 F CB 1.544 40.609 39.000 0.110 0.000 1.179 123 F HN 0.097 nan 8.300 nan 0.000 0.443 124 Y N 5.722 125.729 120.300 -0.488 0.000 2.486 124 Y HA 0.375 4.925 4.550 -0.001 0.000 0.348 124 Y C -0.983 174.706 175.900 -0.352 0.000 1.000 124 Y CA -0.757 57.158 58.100 -0.309 0.000 1.253 124 Y CB 0.018 38.294 38.460 -0.307 0.000 1.140 124 Y HN 0.555 nan 8.280 nan 0.000 0.526 125 N N 3.749 122.109 118.700 -0.566 0.000 2.469 125 N HA 0.145 4.885 4.740 -0.001 0.000 0.253 125 N C 0.909 175.725 175.510 -1.158 0.000 0.970 125 N CA 0.018 52.611 53.050 -0.762 0.000 0.940 125 N CB 1.370 39.179 38.487 -1.129 0.000 1.128 125 N HN 0.699 nan 8.380 nan 0.000 0.503 126 T N -0.893 113.048 114.554 -1.021 0.000 2.759 126 T HA -0.254 4.095 4.350 -0.001 0.000 0.269 126 T C 1.887 176.282 174.700 -0.507 0.000 1.042 126 T CA 1.137 62.718 62.100 -0.864 0.000 1.140 126 T CB -0.299 68.291 68.868 -0.465 0.000 0.864 126 T HN 0.464 nan 8.240 nan 0.000 0.455 127 A N 0.876 123.409 122.820 -0.478 0.000 2.024 127 A HA 0.073 4.392 4.320 -0.001 0.000 0.220 127 A C 1.937 179.533 177.584 0.020 0.000 1.164 127 A CA 1.450 53.381 52.037 -0.176 0.000 0.643 127 A CB -0.902 18.093 19.000 -0.009 0.000 0.806 127 A HN 1.031 nan 8.150 nan 0.000 0.451 128 W N -2.967 118.293 121.300 -0.066 0.000 1.868 128 W HA 0.418 5.078 4.660 -0.001 0.000 0.203 128 W C -0.834 175.689 176.519 0.006 0.000 0.857 128 W CA -0.443 56.885 57.345 -0.029 0.000 0.992 128 W CB 0.088 29.522 29.460 -0.044 0.000 0.847 128 W HN -0.150 nan 8.180 nan 0.000 0.579 129 D N 3.711 124.071 120.400 -0.067 0.000 2.329 129 D HA 0.207 4.847 4.640 -0.001 0.000 0.246 129 D C -2.064 174.323 176.300 0.145 0.000 1.111 129 D CA -1.447 52.627 54.000 0.123 0.000 0.941 129 D CB 0.781 41.673 40.800 0.154 0.000 1.169 129 D HN -0.239 nan 8.370 nan 0.000 0.441 130 P HA -0.032 nan 4.420 nan 0.000 0.264 130 P C 0.685 177.986 177.300 0.000 0.000 1.193 130 P CA 0.091 63.162 63.100 -0.048 0.000 0.763 130 P CB 0.459 32.045 31.700 -0.190 0.000 0.810 131 S N 2.815 118.528 115.700 0.021 0.000 2.419 131 S HA -0.237 4.232 4.470 -0.001 0.000 0.235 131 S C 1.426 175.895 174.600 -0.219 0.000 1.019 131 S CA 1.304 59.503 58.200 -0.001 0.000 0.982 131 S CB -1.160 62.055 63.200 0.024 0.000 0.789 131 S HN 0.572 nan 8.310 nan 0.000 0.490 132 N N 2.303 120.882 118.700 -0.203 0.000 2.519 132 N HA 0.037 4.776 4.740 -0.001 0.000 0.186 132 N C 1.409 176.687 175.510 -0.385 0.000 1.062 132 N CA 1.149 54.066 53.050 -0.222 0.000 0.910 132 N CB -1.330 37.078 38.487 -0.133 0.000 0.958 132 N HN 0.726 nan 8.380 nan 0.000 0.445 133 G N -0.851 107.527 108.800 -0.704 0.000 2.184 133 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 133 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 133 G C -0.517 174.162 174.900 -0.369 0.000 0.975 133 G CA 0.358 44.872 45.100 -0.977 0.000 0.642 133 G HN 0.495 nan 8.290 nan 0.000 0.536 134 D N 0.327 120.626 120.400 -0.169 0.000 2.357 134 D HA 0.397 5.036 4.640 -0.001 0.000 0.242 134 D C 1.219 177.644 176.300 0.207 0.000 1.153 134 D CA -0.157 53.842 54.000 -0.002 0.000 0.918 134 D CB 0.473 41.297 40.800 0.039 0.000 1.181 134 D HN 0.370 nan 8.370 nan 0.000 0.435 135 R N 1.154 121.753 120.500 0.164 0.000 2.641 135 R HA 0.298 4.637 4.340 -0.001 0.000 0.269 135 R C 0.185 176.757 176.300 0.452 0.000 1.074 135 R CA -0.242 55.990 56.100 0.221 0.000 1.133 135 R CB 0.622 30.880 30.300 -0.070 0.000 1.029 135 R HN 0.641 nan 8.270 nan 0.000 0.488 136 H N -0.281 119.101 119.070 0.520 0.000 3.003 136 H HA 0.317 4.872 4.556 -0.001 0.000 0.327 136 H C -1.020 174.505 175.328 0.327 0.000 1.353 136 H CA -0.920 55.391 56.048 0.437 0.000 1.142 136 H CB 0.709 30.609 29.762 0.230 0.000 1.864 136 H HN 0.360 nan 8.280 nan 0.000 0.529 137 I N 1.112 121.788 120.570 0.177 0.000 2.365 137 I HA 0.520 4.690 4.170 -0.001 0.000 0.291 137 I C 0.747 176.855 176.117 -0.014 0.000 1.004 137 I CA 0.033 61.241 61.300 -0.154 0.000 1.311 137 I CB 1.610 39.495 38.000 -0.192 0.000 1.401 137 I HN 0.756 nan 8.210 nan 0.000 0.491 138 G N 6.270 115.018 108.800 -0.087 0.000 2.612 138 G HA2 0.737 4.697 3.960 -0.001 0.000 0.298 138 G HA3 0.737 4.697 3.960 -0.001 0.000 0.298 138 G C -1.139 173.748 174.900 -0.022 0.000 1.336 138 G CA -0.543 44.583 45.100 0.043 0.000 0.953 138 G HN 0.431 nan 8.290 nan 0.000 0.482 139 I N 1.407 121.991 120.570 0.023 0.000 2.354 139 I HA 0.306 4.476 4.170 -0.001 0.000 0.292 139 I C -1.061 175.085 176.117 0.049 0.000 0.989 139 I CA -0.702 60.622 61.300 0.041 0.000 1.188 139 I CB 1.924 39.956 38.000 0.053 0.000 1.342 139 I HN 0.228 nan 8.210 nan 0.000 0.457 140 D N 5.919 126.362 120.400 0.071 0.000 2.505 140 D HA 0.429 5.068 4.640 -0.001 0.000 0.249 140 D C -0.725 175.600 176.300 0.043 0.000 1.082 140 D CA -0.180 53.830 54.000 0.016 0.000 0.839 140 D CB 2.677 43.513 40.800 0.060 0.000 1.317 140 D HN 0.238 nan 8.370 nan 0.000 0.497 141 V N 0.169 120.052 119.914 -0.052 0.000 2.409 141 V HA 0.451 4.571 4.120 -0.001 0.000 0.290 141 V C 0.051 176.051 176.094 -0.156 0.000 1.017 141 V CA -0.658 61.646 62.300 0.006 0.000 0.841 141 V CB 0.657 32.529 31.823 0.081 0.000 1.003 141 V HN 0.755 nan 8.190 nan 0.000 0.426 142 N N 2.461 121.071 118.700 -0.150 0.000 2.741 142 N HA -0.194 4.546 4.740 -0.001 0.000 0.251 142 N C 0.020 175.159 175.510 -0.618 0.000 1.112 142 N CA 1.175 54.035 53.050 -0.317 0.000 0.750 142 N CB -0.939 37.138 38.487 -0.684 0.000 1.119 142 N HN 1.195 nan 8.380 nan 0.000 0.561 143 S N -1.179 113.810 115.700 -1.184 0.000 2.558 143 S HA 0.391 4.860 4.470 -0.001 0.000 0.277 143 S C -0.006 173.835 174.600 -1.264 0.000 1.143 143 S CA -0.783 56.852 58.200 -0.940 0.000 0.865 143 S CB 1.190 64.142 63.200 -0.414 0.000 1.102 143 S HN 0.142 nan 8.310 nan 0.000 0.454 144 I N 2.796 122.862 120.570 -0.840 0.000 3.111 144 I HA 0.275 4.444 4.170 -0.001 0.000 0.272 144 I C 0.858 176.684 176.117 -0.485 0.000 1.268 144 I CA 0.952 61.867 61.300 -0.642 0.000 1.467 144 I CB -0.245 37.242 38.000 -0.855 0.000 1.087 144 I HN 0.512 nan 8.210 nan 0.000 0.467 145 K N 1.322 121.512 120.400 -0.351 0.000 2.310 145 K HA 0.206 4.525 4.320 -0.001 0.000 0.290 145 K C 0.059 176.618 176.600 -0.067 0.000 1.077 145 K CA -0.165 56.072 56.287 -0.082 0.000 0.922 145 K CB 0.529 33.014 32.500 -0.025 0.000 1.057 145 K HN 0.100 nan 8.250 nan 0.000 0.479 146 S N 3.344 119.057 115.700 0.021 0.000 2.560 146 S HA -0.007 4.463 4.470 -0.001 0.000 0.284 146 S C 1.677 176.289 174.600 0.020 0.000 1.327 146 S CA -0.377 57.840 58.200 0.027 0.000 1.055 146 S CB 0.338 63.595 63.200 0.096 0.000 0.868 146 S HN 0.643 nan 8.310 nan 0.000 0.506 147 I N -0.729 119.851 120.570 0.016 0.000 3.111 147 I HA 0.238 4.407 4.170 -0.001 0.000 0.272 147 I C 0.523 176.656 176.117 0.027 0.000 1.268 147 I CA 0.429 61.741 61.300 0.021 0.000 1.467 147 I CB -0.117 37.898 38.000 0.025 0.000 1.087 147 I HN 0.333 nan 8.210 nan 0.000 0.467 148 N N -0.411 118.310 118.700 0.035 0.000 2.555 148 N HA 0.421 5.161 4.740 -0.001 0.000 0.265 148 N C -1.453 174.087 175.510 0.049 0.000 1.135 148 N CA -0.200 52.871 53.050 0.035 0.000 0.925 148 N CB 2.392 40.898 38.487 0.031 0.000 1.662 148 N HN 0.000 nan 8.380 nan 0.000 0.489 149 T N 0.950 115.535 114.554 0.051 0.000 2.900 149 T HA 0.616 4.966 4.350 -0.001 0.000 0.303 149 T C -1.516 173.238 174.700 0.089 0.000 1.142 149 T CA -0.449 61.703 62.100 0.085 0.000 1.007 149 T CB 1.475 70.366 68.868 0.039 0.000 1.156 149 T HN 0.544 nan 8.240 nan 0.000 0.490 150 K N 1.407 121.891 120.400 0.139 0.000 2.482 150 K HA 0.657 4.977 4.320 -0.001 0.000 0.251 150 K C -0.657 176.085 176.600 0.236 0.000 0.936 150 K CA -0.403 55.968 56.287 0.140 0.000 0.791 150 K CB 1.598 34.163 32.500 0.107 0.000 1.213 150 K HN 0.469 nan 8.250 nan 0.000 0.428 151 S N 3.016 118.843 115.700 0.211 0.000 2.562 151 S HA 0.369 4.839 4.470 -0.001 0.000 0.281 151 S C -1.155 173.652 174.600 0.345 0.000 1.333 151 S CA -0.208 58.150 58.200 0.264 0.000 1.052 151 S CB 0.011 63.301 63.200 0.150 0.000 0.884 151 S HN 0.608 nan 8.310 nan 0.000 0.506 152 W N 1.930 123.323 121.300 0.154 0.000 3.129 152 W HA 0.633 5.292 4.660 -0.001 0.000 0.333 152 W C -1.403 175.213 176.519 0.161 0.000 1.141 152 W CA -1.177 56.271 57.345 0.172 0.000 1.224 152 W CB 0.630 30.219 29.460 0.215 0.000 1.393 152 W HN 0.636 nan 8.180 nan 0.000 0.499 153 A N 6.410 129.228 122.820 -0.004 0.000 2.252 153 A HA 0.557 4.876 4.320 -0.001 0.000 0.309 153 A C -1.175 176.151 177.584 -0.430 0.000 1.285 153 A CA -0.712 51.197 52.037 -0.214 0.000 0.900 153 A CB 0.412 19.384 19.000 -0.048 0.000 1.157 153 A HN 0.918 nan 8.150 nan 0.000 0.536 154 L N 2.366 123.180 121.223 -0.682 0.000 2.455 154 L HA 0.202 4.541 4.340 -0.001 0.000 0.272 154 L C 0.212 176.901 176.870 -0.301 0.000 1.174 154 L CA 0.996 55.506 54.840 -0.549 0.000 0.869 154 L CB 0.380 42.128 42.059 -0.518 0.000 1.130 154 L HN 0.710 nan 8.230 nan 0.000 0.474 155 Q N 4.031 123.662 119.800 -0.281 0.000 2.462 155 Q HA 0.226 4.566 4.340 -0.001 0.000 0.247 155 Q C -0.593 175.289 176.000 -0.198 0.000 1.044 155 Q CA -0.634 54.936 55.803 -0.390 0.000 0.803 155 Q CB 0.689 28.934 28.738 -0.821 0.000 1.190 155 Q HN 0.645 nan 8.270 nan 0.000 0.507 156 N N 1.222 119.838 118.700 -0.140 0.000 2.365 156 N HA -0.042 4.698 4.740 -0.001 0.000 0.265 156 N C 0.956 176.431 175.510 -0.058 0.000 1.288 156 N CA 1.919 54.926 53.050 -0.071 0.000 0.869 156 N CB 0.353 38.799 38.487 -0.068 0.000 1.071 156 N HN 0.848 nan 8.380 nan 0.000 0.480 157 G N 2.342 111.126 108.800 -0.026 0.000 2.176 157 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.253 157 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.253 157 G C 0.045 174.922 174.900 -0.037 0.000 0.979 157 G CA 0.314 45.399 45.100 -0.025 0.000 0.641 157 G HN 0.625 nan 8.290 nan 0.000 0.530 158 K N 0.803 121.174 120.400 -0.049 0.000 2.098 158 K HA 0.442 4.762 4.320 -0.001 0.000 0.261 158 K C 0.179 176.780 176.600 0.002 0.000 0.987 158 K CA -0.565 55.700 56.287 -0.037 0.000 0.916 158 K CB 1.114 33.549 32.500 -0.107 0.000 1.039 158 K HN 0.352 nan 8.250 nan 0.000 0.455 159 E N 0.875 121.071 120.200 -0.007 0.000 2.344 159 E HA 0.190 4.540 4.350 -0.001 0.000 0.270 159 E C -0.816 175.751 176.600 -0.055 0.000 1.021 159 E CA -0.377 55.981 56.400 -0.069 0.000 0.887 159 E CB 1.143 30.818 29.700 -0.042 0.000 0.997 159 E HN 0.492 nan 8.360 nan 0.000 0.429 160 A N 3.948 126.555 122.820 -0.356 0.000 2.342 160 A HA 0.449 4.769 4.320 -0.001 0.000 0.323 160 A C -0.757 176.597 177.584 -0.384 0.000 1.125 160 A CA -0.855 50.858 52.037 -0.541 0.000 0.785 160 A CB 0.701 19.065 19.000 -1.061 0.000 1.221 160 A HN 0.723 nan 8.150 nan 0.000 0.463 161 N N 0.360 118.899 118.700 -0.268 0.000 2.417 161 N HA 0.504 5.243 4.740 -0.001 0.000 0.274 161 N C -0.806 174.559 175.510 -0.242 0.000 0.987 161 N CA -0.560 52.375 53.050 -0.191 0.000 0.912 161 N CB 2.513 40.921 38.487 -0.131 0.000 1.177 161 N HN 0.561 nan 8.380 nan 0.000 0.490 162 V N 1.623 121.316 119.914 -0.368 0.000 2.769 162 V HA 0.710 4.829 4.120 -0.001 0.000 0.312 162 V C -1.122 174.671 176.094 -0.502 0.000 1.061 162 V CA -0.509 61.525 62.300 -0.444 0.000 0.931 162 V CB 1.858 33.372 31.823 -0.514 0.000 1.010 162 V HN 0.340 nan 8.190 nan 0.000 0.433 163 V N 6.869 126.599 119.914 -0.307 0.000 2.483 163 V HA 0.554 4.674 4.120 -0.001 0.000 0.297 163 V C -0.283 175.714 176.094 -0.162 0.000 1.027 163 V CA -0.339 61.824 62.300 -0.227 0.000 0.855 163 V CB 1.527 33.261 31.823 -0.148 0.000 0.995 163 V HN 0.808 nan 8.190 nan 0.000 0.424 164 I N 4.027 124.511 120.570 -0.143 0.000 2.433 164 I HA 0.830 4.999 4.170 -0.001 0.000 0.292 164 I C 0.099 176.175 176.117 -0.069 0.000 1.001 164 I CA -0.493 60.774 61.300 -0.055 0.000 1.119 164 I CB 1.945 39.940 38.000 -0.008 0.000 1.289 164 I HN 0.703 nan 8.210 nan 0.000 0.438 165 A N 6.189 128.947 122.820 -0.104 0.000 2.422 165 A HA 0.743 5.063 4.320 -0.001 0.000 0.302 165 A C -1.651 175.775 177.584 -0.264 0.000 1.041 165 A CA -0.379 51.533 52.037 -0.207 0.000 0.708 165 A CB 1.431 20.340 19.000 -0.152 0.000 1.257 165 A HN 0.562 nan 8.150 nan 0.000 0.414 166 F N 3.159 122.680 119.950 -0.715 0.000 2.493 166 F HA 0.494 5.021 4.527 -0.001 0.000 0.329 166 F C -0.219 175.370 175.800 -0.351 0.000 1.126 166 F CA -0.717 56.925 58.000 -0.596 0.000 0.937 166 F CB 1.581 39.983 39.000 -0.997 0.000 1.146 166 F HN 0.573 nan 8.300 nan 0.000 0.442 167 N N 4.972 123.140 118.700 -0.887 0.000 2.485 167 N HA 0.275 5.015 4.740 -0.001 0.000 0.243 167 N C 0.494 175.541 175.510 -0.772 0.000 0.987 167 N CA 0.334 53.028 53.050 -0.594 0.000 0.940 167 N CB 1.796 40.048 38.487 -0.391 0.000 1.122 167 N HN 0.857 nan 8.380 nan 0.000 0.509 168 A N 3.837 126.428 122.820 -0.382 0.000 1.978 168 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 168 A C 2.042 179.559 177.584 -0.112 0.000 1.170 168 A CA 1.838 53.808 52.037 -0.111 0.000 0.636 168 A CB -0.485 18.592 19.000 0.128 0.000 0.810 168 A HN 0.739 nan 8.150 nan 0.000 0.448 169 A N -0.647 122.099 122.820 -0.123 0.000 2.015 169 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 169 A C 2.198 179.720 177.584 -0.104 0.000 1.163 169 A CA 2.275 54.262 52.037 -0.084 0.000 0.646 169 A CB -0.733 18.222 19.000 -0.075 0.000 0.806 169 A HN 0.776 nan 8.150 nan 0.000 0.448 170 T N -5.457 108.993 114.554 -0.172 0.000 2.975 170 T HA 0.190 4.540 4.350 -0.001 0.000 0.257 170 T C 0.512 175.112 174.700 -0.167 0.000 1.003 170 T CA 0.498 62.508 62.100 -0.151 0.000 0.932 170 T CB -0.463 68.315 68.868 -0.150 0.000 1.087 170 T HN 0.567 nan 8.240 nan 0.000 0.512 171 N N 0.223 118.752 118.700 -0.285 0.000 2.741 171 N HA -0.124 4.615 4.740 -0.001 0.000 0.250 171 N C -0.785 174.576 175.510 -0.248 0.000 1.115 171 N CA 0.071 52.967 53.050 -0.257 0.000 0.724 171 N CB -1.365 37.146 38.487 0.040 0.000 1.090 171 N HN 0.316 nan 8.380 nan 0.000 0.558 172 V N 1.710 121.403 119.914 -0.368 0.000 2.432 172 V HA 0.206 4.326 4.120 -0.001 0.000 0.271 172 V C 0.514 176.462 176.094 -0.243 0.000 1.046 172 V CA -0.076 62.094 62.300 -0.217 0.000 0.945 172 V CB 1.458 33.173 31.823 -0.180 0.000 0.992 172 V HN 0.171 nan 8.190 nan 0.000 0.471 173 L N 5.630 126.856 121.223 0.006 0.000 2.265 173 L HA 0.498 4.837 4.340 -0.001 0.000 0.289 173 L C -0.033 176.853 176.870 0.027 0.000 1.033 173 L CA 0.035 54.946 54.840 0.117 0.000 0.814 173 L CB 1.490 43.699 42.059 0.251 0.000 1.203 173 L HN 0.665 nan 8.230 nan 0.000 0.423 174 T N 3.741 118.284 114.554 -0.019 0.000 2.823 174 T HA 0.568 4.917 4.350 -0.001 0.000 0.279 174 T C -0.482 174.210 174.700 -0.014 0.000 0.998 174 T CA -0.385 61.699 62.100 -0.027 0.000 0.994 174 T CB 2.123 70.955 68.868 -0.059 0.000 0.960 174 T HN 0.277 nan 8.240 nan 0.000 0.448 175 V N 2.154 122.064 119.914 -0.007 0.000 2.638 175 V HA 0.737 4.856 4.120 -0.001 0.000 0.306 175 V C -0.338 175.749 176.094 -0.012 0.000 1.052 175 V CA -0.760 61.540 62.300 0.000 0.000 0.885 175 V CB 2.024 33.853 31.823 0.011 0.000 0.999 175 V HN 0.883 nan 8.190 nan 0.000 0.424 176 S N 4.970 120.653 115.700 -0.029 0.000 2.647 176 S HA 0.703 5.172 4.470 -0.001 0.000 0.300 176 S C -1.456 173.107 174.600 -0.061 0.000 1.129 176 S CA -0.477 57.698 58.200 -0.041 0.000 1.029 176 S CB 1.279 64.444 63.200 -0.058 0.000 1.007 176 S HN 0.633 nan 8.310 nan 0.000 0.484 177 L N 6.236 127.423 121.223 -0.059 0.000 2.319 177 L HA 0.733 5.072 4.340 -0.001 0.000 0.281 177 L C -0.330 176.449 176.870 -0.151 0.000 1.005 177 L CA 0.079 54.842 54.840 -0.129 0.000 0.828 177 L CB 0.833 42.806 42.059 -0.144 0.000 1.227 177 L HN 0.885 nan 8.230 nan 0.000 0.415 178 T N 1.960 116.406 114.554 -0.180 0.000 2.856 178 T HA 0.588 4.937 4.350 -0.001 0.000 0.283 178 T C -0.867 173.739 174.700 -0.156 0.000 1.008 178 T CA -0.450 61.583 62.100 -0.111 0.000 0.997 178 T CB 1.285 70.126 68.868 -0.046 0.000 0.992 178 T HN 0.344 nan 8.240 nan 0.000 0.454 179 Y N 3.375 123.686 120.300 0.018 0.000 2.331 179 Y HA 0.435 4.984 4.550 -0.001 0.000 0.338 179 Y C -1.642 174.254 175.900 -0.006 0.000 0.992 179 Y CA -2.368 55.733 58.100 0.001 0.000 1.121 179 Y CB 1.879 40.357 38.460 0.030 0.000 1.184 179 Y HN 0.544 nan 8.280 nan 0.000 0.469 180 P HA 0.102 nan 4.420 nan 0.000 0.228 180 P C -0.873 176.460 177.300 0.056 0.000 1.748 180 P CA 0.473 63.618 63.100 0.075 0.000 0.909 180 P CB 0.220 31.947 31.700 0.046 0.000 1.882 181 N N 0.000 118.737 118.700 0.061 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 181 N CA 0.000 53.068 53.050 0.030 0.000 0.885 181 N CB 0.000 38.492 38.487 0.009 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667