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 2ltn_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA 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 0.000 174.725 174.700 0.041 0.000 1.109 1 T CA 0.000 62.119 62.100 0.031 0.000 1.349 1 T CB 0.000 68.886 68.868 0.030 0.000 0.612 2 E N 1.448 121.675 120.200 0.045 0.000 2.274 2 E HA 0.622 4.971 4.350 -0.001 0.000 0.269 2 E C -0.992 175.648 176.600 0.066 0.000 0.891 2 E CA -0.629 55.810 56.400 0.065 0.000 0.784 2 E CB 1.405 31.164 29.700 0.098 0.000 1.225 2 E HN 0.772 nan 8.360 nan 0.000 0.412 3 T N 0.623 115.217 114.554 0.066 0.000 2.907 3 T HA 0.679 5.029 4.350 -0.001 0.000 0.292 3 T C -0.576 174.169 174.700 0.076 0.000 1.043 3 T CA -0.561 61.579 62.100 0.067 0.000 1.003 3 T CB 1.925 70.824 68.868 0.052 0.000 1.084 3 T HN 0.219 nan 8.240 nan 0.000 0.483 4 T N 2.225 116.827 114.554 0.080 0.000 2.921 4 T HA 0.717 5.066 4.350 -0.001 0.000 0.297 4 T C -0.996 173.738 174.700 0.057 0.000 1.013 4 T CA -0.706 61.456 62.100 0.103 0.000 0.990 4 T CB 1.641 70.597 68.868 0.147 0.000 1.023 4 T HN 0.840 nan 8.240 nan 0.000 0.447 5 S N 2.249 117.985 115.700 0.061 0.000 2.564 5 S HA 0.912 5.381 4.470 -0.001 0.000 0.274 5 S C -1.337 173.275 174.600 0.020 0.000 1.124 5 S CA -1.043 57.130 58.200 -0.046 0.000 0.869 5 S CB 1.443 64.618 63.200 -0.041 0.000 1.105 5 S HN 0.785 nan 8.310 nan 0.000 0.472 6 F N 0.100 119.961 119.950 -0.148 0.000 2.678 6 F HA 0.873 5.400 4.527 -0.001 0.000 0.308 6 F C -2.072 173.655 175.800 -0.122 0.000 1.118 6 F CA -1.260 56.644 58.000 -0.160 0.000 0.959 6 F CB 1.016 39.834 39.000 -0.303 0.000 1.305 6 F HN 0.549 nan 8.300 nan 0.000 0.443 7 L N 3.653 124.960 121.223 0.139 0.000 2.436 7 L HA 0.785 5.125 4.340 -0.001 0.000 0.268 7 L C -1.841 175.081 176.870 0.088 0.000 0.974 7 L CA -0.741 54.125 54.840 0.043 0.000 0.826 7 L CB 2.013 44.061 42.059 -0.018 0.000 1.291 7 L HN 0.724 nan 8.230 nan 0.000 0.406 8 I N 4.341 124.924 120.570 0.022 0.000 2.468 8 I HA 0.294 4.463 4.170 -0.001 0.000 0.284 8 I C 0.680 176.646 176.117 -0.252 0.000 1.038 8 I CA -0.162 61.037 61.300 -0.169 0.000 1.083 8 I CB 2.080 39.862 38.000 -0.363 0.000 1.223 8 I HN 0.773 nan 8.210 nan 0.000 0.443 9 T N 1.062 115.506 114.554 -0.183 0.000 3.060 9 T HA 0.171 4.520 4.350 -0.001 0.000 0.249 9 T C 0.345 174.959 174.700 -0.143 0.000 1.079 9 T CA 0.222 62.248 62.100 -0.123 0.000 1.013 9 T CB -0.026 68.809 68.868 -0.053 0.000 0.975 9 T HN 0.493 nan 8.240 nan 0.000 0.518 10 K N 0.355 120.616 120.400 -0.231 0.000 2.575 10 K HA 0.516 4.836 4.320 -0.001 0.000 0.255 10 K C -1.602 174.880 176.600 -0.198 0.000 0.953 10 K CA -1.104 55.108 56.287 -0.124 0.000 0.840 10 K CB -0.198 32.297 32.500 -0.008 0.000 1.303 10 K HN 0.003 nan 8.250 nan 0.000 0.438 11 F N 1.145 121.132 119.950 0.061 0.000 2.382 11 F HA 0.548 5.075 4.527 -0.001 0.000 0.331 11 F C 1.230 177.062 175.800 0.054 0.000 1.121 11 F CA 0.183 58.225 58.000 0.070 0.000 1.183 11 F CB 1.710 40.754 39.000 0.074 0.000 1.207 11 F HN 0.671 nan 8.300 nan 0.000 0.555 12 S N 1.786 117.636 115.700 0.249 0.000 2.621 12 S HA 0.484 4.954 4.470 -0.001 0.000 0.302 12 S C -2.058 172.629 174.600 0.146 0.000 1.093 12 S CA -1.758 56.532 58.200 0.150 0.000 1.017 12 S CB 1.688 64.953 63.200 0.108 0.000 1.077 12 S HN 0.263 nan 8.310 nan 0.000 0.517 13 P HA 0.025 nan 4.420 nan 0.000 0.219 13 P C -0.256 177.075 177.300 0.052 0.000 1.146 13 P CA 1.129 64.265 63.100 0.060 0.000 0.808 13 P CB -0.009 31.721 31.700 0.051 0.000 0.779 14 D N -0.499 119.946 120.400 0.075 0.000 2.483 14 D HA 0.128 4.767 4.640 -0.001 0.000 0.281 14 D C -0.576 175.800 176.300 0.128 0.000 1.174 14 D CA -0.463 53.587 54.000 0.082 0.000 0.938 14 D CB -0.337 40.497 40.800 0.057 0.000 1.002 14 D HN -0.242 nan 8.370 nan 0.000 0.501 15 Q N 1.780 121.707 119.800 0.211 0.000 2.566 15 Q HA 0.184 4.523 4.340 -0.001 0.000 0.221 15 Q C 0.683 176.813 176.000 0.218 0.000 1.195 15 Q CA 0.030 55.986 55.803 0.253 0.000 0.967 15 Q CB 0.618 29.607 28.738 0.418 0.000 1.337 15 Q HN 0.387 nan 8.270 nan 0.000 0.553 16 Q N 0.992 120.858 119.800 0.110 0.000 2.436 16 Q HA -0.085 4.255 4.340 -0.001 0.000 0.209 16 Q C 0.539 176.520 176.000 -0.032 0.000 0.965 16 Q CA 0.861 56.697 55.803 0.054 0.000 0.910 16 Q CB 0.305 29.059 28.738 0.027 0.000 0.980 16 Q HN 0.643 nan 8.270 nan 0.000 0.491 17 N N -0.426 118.243 118.700 -0.052 0.000 2.336 17 N HA 0.018 4.758 4.740 -0.001 0.000 0.189 17 N C -0.335 175.013 175.510 -0.269 0.000 1.113 17 N CA 0.174 53.114 53.050 -0.183 0.000 0.858 17 N CB 0.279 38.679 38.487 -0.144 0.000 0.970 17 N HN 0.012 nan 8.380 nan 0.000 0.471 18 L N 0.617 121.711 121.223 -0.215 0.000 2.330 18 L HA 0.556 4.896 4.340 -0.001 0.000 0.271 18 L C -0.154 176.392 176.870 -0.539 0.000 1.013 18 L CA -1.015 53.569 54.840 -0.426 0.000 0.816 18 L CB 1.837 43.556 42.059 -0.566 0.000 1.287 18 L HN -0.022 nan 8.230 nan 0.000 0.435 19 I N 1.819 122.049 120.570 -0.566 0.000 2.354 19 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 19 I C -0.980 174.793 176.117 -0.573 0.000 0.989 19 I CA -0.260 60.796 61.300 -0.408 0.000 1.188 19 I CB 0.997 38.854 38.000 -0.239 0.000 1.342 19 I HN 0.277 nan 8.210 nan 0.000 0.457 20 F N 4.293 124.231 119.950 -0.020 0.000 2.480 20 F HA 0.550 5.077 4.527 -0.001 0.000 0.329 20 F C 0.142 175.940 175.800 -0.004 0.000 1.091 20 F CA -0.512 57.486 58.000 -0.003 0.000 0.972 20 F CB 1.449 40.462 39.000 0.022 0.000 1.150 20 F HN 0.345 nan 8.300 nan 0.000 0.467 21 Q N 1.064 120.960 119.800 0.161 0.000 2.397 21 Q HA 0.594 4.933 4.340 -0.001 0.000 0.275 21 Q C 0.415 176.467 176.000 0.087 0.000 1.090 21 Q CA -0.561 55.293 55.803 0.085 0.000 0.809 21 Q CB 2.609 31.362 28.738 0.025 0.000 1.362 21 Q HN 0.900 nan 8.270 nan 0.000 0.431 22 G N 2.268 111.100 108.800 0.053 0.000 2.596 22 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.304 22 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.304 22 G C 0.059 174.996 174.900 0.061 0.000 1.189 22 G CA 0.657 45.781 45.100 0.041 0.000 0.986 22 G HN 0.724 nan 8.290 nan 0.000 0.548 23 D N 2.167 122.613 120.400 0.076 0.000 2.340 23 D HA 0.354 4.994 4.640 -0.001 0.000 0.220 23 D C 1.464 177.879 176.300 0.193 0.000 1.039 23 D CA 0.962 55.020 54.000 0.096 0.000 0.866 23 D CB -0.407 40.449 40.800 0.094 0.000 0.913 23 D HN 0.718 nan 8.370 nan 0.000 0.523 24 G N 0.604 109.529 108.800 0.209 0.000 2.398 24 G HA2 0.363 4.323 3.960 -0.001 0.000 0.246 24 G HA3 0.363 4.323 3.960 -0.001 0.000 0.246 24 G C -0.527 174.514 174.900 0.235 0.000 1.289 24 G CA 0.015 45.284 45.100 0.282 0.000 0.869 24 G HN 0.164 nan 8.290 nan 0.000 0.543 25 Y N -1.035 119.160 120.300 -0.176 0.000 2.702 25 Y HA 0.682 5.232 4.550 -0.001 0.000 0.336 25 Y C -0.391 175.275 175.900 -0.391 0.000 1.203 25 Y CA -1.229 56.507 58.100 -0.607 0.000 1.072 25 Y CB 0.541 38.763 38.460 -0.396 0.000 1.327 25 Y HN 0.793 nan 8.280 nan 0.000 0.456 26 T N -0.495 113.738 114.554 -0.534 0.000 2.918 26 T HA 0.852 5.201 4.350 -0.001 0.000 0.286 26 T C -0.700 173.890 174.700 -0.183 0.000 1.026 26 T CA -0.155 61.742 62.100 -0.340 0.000 1.031 26 T CB 1.462 70.309 68.868 -0.036 0.000 1.046 26 T HN 1.407 nan 8.240 nan 0.000 0.479 27 T N 1.181 115.650 114.554 -0.142 0.000 0.616 27 T HA 0.105 4.454 4.350 -0.001 0.000 0.772 27 T C -0.465 174.223 174.700 -0.019 0.000 0.996 27 T CA -0.330 61.751 62.100 -0.031 0.000 4.055 27 T CB -0.664 68.237 68.868 0.054 0.000 2.299 27 T HN 1.229 nan 8.240 nan 0.000 0.399 28 K N 1.555 121.968 120.400 0.021 0.000 2.120 28 K HA -0.003 4.316 4.320 -0.001 0.000 0.078 28 K C 0.272 176.909 176.600 0.062 0.000 1.348 28 K CA 0.946 57.256 56.287 0.038 0.000 0.432 28 K CB -0.798 31.721 32.500 0.032 0.000 3.175 28 K HN 0.882 nan 8.250 nan 0.000 0.637 29 E N -0.585 119.669 120.200 0.089 0.000 3.916 29 E HA -0.239 4.111 4.350 -0.001 0.000 0.331 29 E C -0.741 176.011 176.600 0.254 0.000 0.729 29 E CA 1.505 57.993 56.400 0.147 0.000 1.222 29 E CB -0.735 29.030 29.700 0.108 0.000 1.633 29 E HN 0.362 nan 8.360 nan 0.000 0.437 30 K N 0.327 120.814 120.400 0.145 0.000 2.221 30 K HA 0.585 4.905 4.320 -0.001 0.000 0.243 30 K C -0.897 175.593 176.600 -0.183 0.000 0.968 30 K CA -0.863 55.482 56.287 0.097 0.000 0.846 30 K CB 1.311 33.816 32.500 0.009 0.000 1.141 30 K HN 0.007 nan 8.250 nan 0.000 0.434 31 L N 1.233 122.174 121.223 -0.469 0.000 2.257 31 L HA 0.403 4.742 4.340 -0.001 0.000 0.290 31 L C -1.001 175.677 176.870 -0.321 0.000 1.044 31 L CA 0.426 54.901 54.840 -0.608 0.000 0.810 31 L CB 1.011 42.429 42.059 -1.067 0.000 1.193 31 L HN 0.528 nan 8.230 nan 0.000 0.425 32 T N 6.690 121.010 114.554 -0.390 0.000 2.744 32 T HA 0.380 4.729 4.350 -0.001 0.000 0.291 32 T C 1.310 175.961 174.700 -0.083 0.000 0.957 32 T CA -0.269 61.675 62.100 -0.260 0.000 1.002 32 T CB 1.094 69.689 68.868 -0.456 0.000 0.919 32 T HN 0.606 nan 8.240 nan 0.000 0.468 33 L N 2.321 123.572 121.223 0.048 0.000 2.200 33 L HA 0.217 4.557 4.340 -0.001 0.000 0.200 33 L C 1.472 178.419 176.870 0.130 0.000 1.072 33 L CA 0.398 55.305 54.840 0.112 0.000 0.787 33 L CB 0.177 42.329 42.059 0.154 0.000 0.957 33 L HN 0.679 nan 8.230 nan 0.000 0.459 34 T N -2.365 112.268 114.554 0.131 0.000 2.909 34 T HA 0.403 4.753 4.350 -0.001 0.000 0.299 34 T C -0.553 174.219 174.700 0.119 0.000 1.073 34 T CA -0.918 61.257 62.100 0.125 0.000 0.999 34 T CB 2.556 71.492 68.868 0.112 0.000 1.098 34 T HN -0.096 nan 8.240 nan 0.000 0.477 35 K N 0.919 121.390 120.400 0.118 0.000 2.155 35 K HA 0.660 4.979 4.320 -0.001 0.000 0.237 35 K C 0.382 177.027 176.600 0.074 0.000 1.040 35 K CA -0.771 55.576 56.287 0.099 0.000 0.912 35 K CB 0.548 33.105 32.500 0.095 0.000 1.137 35 K HN 0.788 nan 8.250 nan 0.000 0.498 36 A N 1.555 124.410 122.820 0.058 0.000 2.915 36 A HA 0.310 4.629 4.320 -0.001 0.000 0.292 36 A C -0.354 177.250 177.584 0.033 0.000 1.632 36 A CA -0.371 51.692 52.037 0.044 0.000 1.337 36 A CB -1.056 17.964 19.000 0.034 0.000 1.111 36 A HN 0.405 nan 8.150 nan 0.000 0.569 37 V N -1.098 118.836 119.914 0.034 0.000 3.007 37 V HA 0.608 4.727 4.120 -0.001 0.000 0.311 37 V C -0.522 175.583 176.094 0.019 0.000 1.120 37 V CA -1.403 60.911 62.300 0.024 0.000 0.980 37 V CB 1.558 33.395 31.823 0.023 0.000 1.033 37 V HN 0.544 nan 8.190 nan 0.000 0.429 38 K N 1.384 121.790 120.400 0.010 0.000 2.202 38 K HA 0.414 4.733 4.320 -0.001 0.000 0.264 38 K C 0.161 176.763 176.600 0.003 0.000 1.010 38 K CA 0.268 56.555 56.287 0.001 0.000 0.940 38 K CB 0.081 32.578 32.500 -0.004 0.000 0.983 38 K HN 0.923 nan 8.250 nan 0.000 0.475 39 N N 0.194 118.891 118.700 -0.004 0.000 2.688 39 N HA -0.213 4.526 4.740 -0.001 0.000 0.258 39 N C -0.994 174.523 175.510 0.012 0.000 1.016 39 N CA 0.845 53.896 53.050 0.001 0.000 0.747 39 N CB -0.619 37.869 38.487 0.001 0.000 0.895 39 N HN 0.515 nan 8.380 nan 0.000 0.543 40 T N -1.191 113.375 114.554 0.020 0.000 2.888 40 T HA 0.809 5.158 4.350 -0.001 0.000 0.288 40 T C -1.321 173.400 174.700 0.034 0.000 1.063 40 T CA -0.551 61.565 62.100 0.026 0.000 1.010 40 T CB 1.918 70.805 68.868 0.031 0.000 1.214 40 T HN 0.066 nan 8.240 nan 0.000 0.533 41 V N 0.507 120.441 119.914 0.033 0.000 2.932 41 V HA 0.908 5.028 4.120 -0.001 0.000 0.307 41 V C -0.584 175.536 176.094 0.042 0.000 1.147 41 V CA 0.161 62.479 62.300 0.030 0.000 0.951 41 V CB 1.741 33.567 31.823 0.005 0.000 1.031 41 V HN 1.151 nan 8.190 nan 0.000 0.426 42 G N 5.534 114.364 108.800 0.051 0.000 2.682 42 G HA2 0.800 4.760 3.960 -0.001 0.000 0.300 42 G HA3 0.800 4.760 3.960 -0.001 0.000 0.300 42 G C -1.522 173.413 174.900 0.057 0.000 1.391 42 G CA -0.879 44.267 45.100 0.076 0.000 0.990 42 G HN 0.819 nan 8.290 nan 0.000 0.501 43 R N -0.119 120.423 120.500 0.069 0.000 2.808 43 R HA 0.844 5.184 4.340 -0.001 0.000 0.272 43 R C -1.147 175.184 176.300 0.051 0.000 0.995 43 R CA -1.061 55.075 56.100 0.060 0.000 0.917 43 R CB 2.593 32.930 30.300 0.063 0.000 1.217 43 R HN 0.819 nan 8.270 nan 0.000 0.471 44 A N 2.293 125.103 122.820 -0.016 0.000 2.427 44 A HA 0.613 4.932 4.320 -0.001 0.000 0.298 44 A C -1.300 176.153 177.584 -0.218 0.000 1.036 44 A CA -0.718 51.215 52.037 -0.174 0.000 0.701 44 A CB 1.392 20.299 19.000 -0.154 0.000 1.250 44 A HN 0.399 nan 8.150 nan 0.000 0.412 45 L N 1.556 122.612 121.223 -0.277 0.000 2.354 45 L HA 0.419 4.758 4.340 -0.001 0.000 0.269 45 L C -0.376 176.364 176.870 -0.216 0.000 1.005 45 L CA -0.558 54.132 54.840 -0.249 0.000 0.819 45 L CB 1.653 43.588 42.059 -0.207 0.000 1.311 45 L HN 0.910 nan 8.230 nan 0.000 0.423 46 Y N 0.582 120.711 120.300 -0.285 0.000 2.425 46 Y HA -0.095 4.455 4.550 -0.001 0.000 0.331 46 Y C 1.673 177.415 175.900 -0.263 0.000 1.157 46 Y CA 0.710 58.613 58.100 -0.328 0.000 1.372 46 Y CB 1.483 39.750 38.460 -0.322 0.000 1.253 46 Y HN 0.813 nan 8.280 nan 0.000 0.536 47 S N 2.750 117.932 115.700 -0.863 0.000 2.370 47 S HA -0.160 4.309 4.470 -0.001 0.000 0.226 47 S C 0.955 175.240 174.600 -0.525 0.000 1.033 47 S CA 1.161 58.991 58.200 -0.616 0.000 1.011 47 S CB -0.372 62.477 63.200 -0.585 0.000 0.852 47 S HN 0.648 nan 8.310 nan 0.000 0.457 48 S N 2.109 117.360 115.700 -0.750 0.000 2.548 48 S HA 0.452 4.922 4.470 -0.001 0.000 0.277 48 S C -2.655 171.881 174.600 -0.106 0.000 1.315 48 S CA -1.617 56.403 58.200 -0.300 0.000 1.050 48 S CB 0.543 63.645 63.200 -0.164 0.000 0.918 48 S HN 0.237 nan 8.310 nan 0.000 0.497 49 P HA 0.228 nan 4.420 nan 0.000 0.269 49 P C -0.913 176.378 177.300 -0.015 0.000 1.209 49 P CA -0.321 62.737 63.100 -0.069 0.000 0.776 49 P CB 0.309 31.948 31.700 -0.103 0.000 0.876 50 I N 2.042 122.610 120.570 -0.004 0.000 2.404 50 I HA 0.197 4.367 4.170 -0.001 0.000 0.293 50 I C 0.399 176.542 176.117 0.044 0.000 0.992 50 I CA -0.516 60.807 61.300 0.037 0.000 1.149 50 I CB 0.754 38.768 38.000 0.023 0.000 1.315 50 I HN 0.463 nan 8.210 nan 0.000 0.446 51 H N 5.400 124.444 119.070 -0.044 0.000 2.911 51 H HA 0.227 4.783 4.556 -0.001 0.000 0.273 51 H C 0.626 175.929 175.328 -0.042 0.000 1.157 51 H CA -0.247 55.752 56.048 -0.082 0.000 1.402 51 H CB 1.202 30.930 29.762 -0.056 0.000 1.463 51 H HN 0.548 nan 8.280 nan 0.000 0.475 52 I N 6.163 126.778 120.570 0.074 0.000 3.427 52 I HA 0.050 4.220 4.170 -0.001 0.000 0.288 52 I C -0.399 175.836 176.117 0.197 0.000 1.249 52 I CA 0.106 61.462 61.300 0.093 0.000 1.421 52 I CB 0.218 38.259 38.000 0.069 0.000 1.086 52 I HN 0.525 nan 8.210 nan 0.000 0.448 53 W N -0.577 120.726 121.300 0.005 0.000 3.213 53 W HA 0.463 5.123 4.660 -0.001 0.000 0.318 53 W C -1.740 174.708 176.519 -0.119 0.000 1.248 53 W CA -1.202 56.121 57.345 -0.036 0.000 1.187 53 W CB 0.362 29.835 29.460 0.023 0.000 1.403 53 W HN -0.142 nan 8.180 nan 0.000 0.556 54 D N 1.963 122.480 120.400 0.194 0.000 2.381 54 D HA 0.248 4.887 4.640 -0.001 0.000 0.235 54 D C 1.180 177.658 176.300 0.296 0.000 1.068 54 D CA -0.409 53.611 54.000 0.035 0.000 0.832 54 D CB 1.823 42.589 40.800 -0.057 0.000 1.101 54 D HN 0.450 nan 8.370 nan 0.000 0.515 55 R N 3.174 123.819 120.500 0.242 0.000 2.091 55 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 55 R C 1.542 177.968 176.300 0.211 0.000 1.136 55 R CA 1.423 57.723 56.100 0.335 0.000 0.959 55 R CB 0.109 30.526 30.300 0.195 0.000 0.856 55 R HN 0.687 nan 8.270 nan 0.000 0.437 56 E N -0.556 119.728 120.200 0.139 0.000 2.031 56 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 56 E C 1.580 178.234 176.600 0.091 0.000 0.994 56 E CA 1.989 58.448 56.400 0.097 0.000 0.800 56 E CB 0.037 29.781 29.700 0.073 0.000 0.752 56 E HN 0.521 nan 8.360 nan 0.000 0.447 57 T N -3.830 110.778 114.554 0.092 0.000 3.051 57 T HA 0.226 4.575 4.350 -0.001 0.000 0.255 57 T C 1.510 176.261 174.700 0.086 0.000 1.085 57 T CA 0.757 62.901 62.100 0.075 0.000 1.109 57 T CB 0.498 69.400 68.868 0.058 0.000 0.921 57 T HN 0.363 nan 8.240 nan 0.000 0.488 58 G N 1.875 110.754 108.800 0.131 0.000 2.162 58 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 58 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 58 G C -0.004 174.962 174.900 0.110 0.000 0.976 58 G CA 0.011 45.182 45.100 0.119 0.000 0.655 58 G HN 0.628 nan 8.290 nan 0.000 0.533 59 N N -0.379 118.391 118.700 0.116 0.000 2.415 59 N HA 0.487 5.226 4.740 -0.001 0.000 0.248 59 N C 0.239 175.848 175.510 0.165 0.000 1.271 59 N CA 0.283 53.397 53.050 0.105 0.000 0.913 59 N CB 1.494 40.025 38.487 0.073 0.000 1.129 59 N HN 0.215 nan 8.380 nan 0.000 0.444 60 V N 0.120 120.137 119.914 0.172 0.000 2.823 60 V HA 0.631 4.750 4.120 -0.001 0.000 0.312 60 V C 0.052 176.295 176.094 0.248 0.000 1.072 60 V CA -1.176 61.276 62.300 0.253 0.000 0.937 60 V CB 1.755 33.742 31.823 0.273 0.000 1.013 60 V HN 0.783 nan 8.190 nan 0.000 0.430 61 A N 2.927 125.914 122.820 0.279 0.000 2.340 61 A HA 0.523 4.843 4.320 -0.001 0.000 0.268 61 A C 0.118 177.938 177.584 0.393 0.000 1.100 61 A CA -0.416 51.785 52.037 0.273 0.000 0.803 61 A CB 0.047 19.204 19.000 0.262 0.000 1.043 61 A HN 0.815 nan 8.150 nan 0.000 0.488 62 N N 0.483 119.348 118.700 0.276 0.000 2.518 62 N HA 0.621 5.361 4.740 -0.001 0.000 0.283 62 N C -0.836 174.864 175.510 0.317 0.000 1.119 62 N CA 0.372 53.554 53.050 0.221 0.000 0.983 62 N CB 1.070 39.605 38.487 0.080 0.000 1.139 62 N HN 0.611 nan 8.380 nan 0.000 0.465 63 F N -1.305 118.764 119.950 0.198 0.000 2.645 63 F HA 0.713 5.240 4.527 -0.001 0.000 0.310 63 F C -1.207 174.643 175.800 0.082 0.000 1.102 63 F CA -1.116 56.957 58.000 0.121 0.000 0.952 63 F CB 1.104 40.179 39.000 0.125 0.000 1.326 63 F HN 0.148 nan 8.300 nan 0.000 0.456 64 V N 1.045 121.120 119.914 0.269 0.000 2.888 64 V HA 0.798 4.917 4.120 -0.001 0.000 0.309 64 V C -1.535 174.626 176.094 0.111 0.000 1.114 64 V CA 0.052 62.412 62.300 0.101 0.000 0.940 64 V CB 2.123 33.940 31.823 -0.010 0.000 1.021 64 V HN 1.241 nan 8.190 nan 0.000 0.426 65 T N 4.203 118.779 114.554 0.036 0.000 2.893 65 T HA 0.741 5.090 4.350 -0.001 0.000 0.293 65 T C -0.903 173.755 174.700 -0.069 0.000 1.027 65 T CA -0.207 61.853 62.100 -0.065 0.000 0.988 65 T CB 1.581 70.331 68.868 -0.197 0.000 1.043 65 T HN 0.879 nan 8.240 nan 0.000 0.461 66 S N 2.911 118.590 115.700 -0.035 0.000 2.542 66 S HA 0.933 5.403 4.470 -0.001 0.000 0.293 66 S C -1.420 173.220 174.600 0.067 0.000 1.089 66 S CA -0.670 57.474 58.200 -0.093 0.000 0.961 66 S CB 0.919 64.062 63.200 -0.093 0.000 1.062 66 S HN 0.708 nan 8.310 nan 0.000 0.483 67 F N -1.420 118.522 119.950 -0.013 0.000 2.693 67 F HA 0.732 5.258 4.527 -0.001 0.000 0.309 67 F C -0.868 174.974 175.800 0.070 0.000 1.129 67 F CA -0.867 57.169 58.000 0.059 0.000 0.948 67 F CB 1.019 40.090 39.000 0.118 0.000 1.315 67 F HN 0.318 nan 8.300 nan 0.000 0.447 68 T N 2.751 117.488 114.554 0.305 0.000 2.807 68 T HA 0.688 5.038 4.350 -0.001 0.000 0.279 68 T C -1.207 173.672 174.700 0.298 0.000 0.993 68 T CA -0.476 61.720 62.100 0.161 0.000 0.970 68 T CB 1.070 69.985 68.868 0.077 0.000 0.950 68 T HN 0.690 nan 8.240 nan 0.000 0.441 69 F N 1.143 121.075 119.950 -0.029 0.000 2.613 69 F HA 0.928 5.455 4.527 -0.001 0.000 0.314 69 F C -1.646 174.077 175.800 -0.129 0.000 1.075 69 F CA -1.230 56.692 58.000 -0.130 0.000 0.945 69 F CB 1.264 40.000 39.000 -0.440 0.000 1.310 69 F HN 0.293 nan 8.300 nan 0.000 0.467 70 V N 3.145 122.962 119.914 -0.161 0.000 2.841 70 V HA 0.485 4.605 4.120 -0.001 0.000 0.310 70 V C -0.517 175.572 176.094 -0.007 0.000 1.090 70 V CA -0.783 61.411 62.300 -0.175 0.000 0.930 70 V CB 1.965 33.754 31.823 -0.057 0.000 1.014 70 V HN 0.778 nan 8.190 nan 0.000 0.425 71 I N 3.186 123.764 120.570 0.012 0.000 2.378 71 I HA 0.452 4.621 4.170 -0.001 0.000 0.291 71 I C -0.404 175.753 176.117 0.067 0.000 0.992 71 I CA -0.331 61.046 61.300 0.127 0.000 1.154 71 I CB 1.752 39.899 38.000 0.245 0.000 1.315 71 I HN 0.660 nan 8.210 nan 0.000 0.448 72 N N 4.832 123.569 118.700 0.062 0.000 2.573 72 N HA 0.614 5.354 4.740 -0.001 0.000 0.262 72 N C -0.975 174.550 175.510 0.026 0.000 1.029 72 N CA -0.213 52.854 53.050 0.029 0.000 0.882 72 N CB 1.280 39.781 38.487 0.023 0.000 1.204 72 N HN 0.727 nan 8.380 nan 0.000 0.519 73 A N 3.072 125.893 122.820 0.003 0.000 2.320 73 A HA 0.594 4.913 4.320 -0.001 0.000 0.334 73 A C -1.494 176.057 177.584 -0.056 0.000 1.147 73 A CA -1.378 50.649 52.037 -0.016 0.000 0.820 73 A CB 0.747 19.733 19.000 -0.023 0.000 1.218 73 A HN 0.555 nan 8.150 nan 0.000 0.482 74 P HA -0.103 nan 4.420 nan 0.000 0.218 74 P C -0.033 177.175 177.300 -0.153 0.000 1.148 74 P CA 1.237 64.289 63.100 -0.079 0.000 0.822 74 P CB 0.078 31.745 31.700 -0.055 0.000 0.784 75 N N -2.362 116.184 118.700 -0.257 0.000 2.484 75 N HA 0.161 4.900 4.740 -0.001 0.000 0.269 75 N C -0.189 174.978 175.510 -0.572 0.000 1.237 75 N CA -0.433 52.280 53.050 -0.562 0.000 0.838 75 N CB 1.387 39.389 38.487 -0.808 0.000 1.593 75 N HN -0.342 nan 8.380 nan 0.000 0.485 76 S N 0.233 115.563 115.700 -0.617 0.000 2.660 76 S HA 0.014 4.483 4.470 -0.001 0.000 0.223 76 S C 0.395 174.968 174.600 -0.044 0.000 0.963 76 S CA 0.773 58.843 58.200 -0.216 0.000 0.932 76 S CB -0.184 63.002 63.200 -0.023 0.000 0.775 76 S HN 0.541 nan 8.310 nan 0.000 0.531 77 Y N -0.013 120.294 120.300 0.012 0.000 2.503 77 Y HA 0.476 5.025 4.550 -0.001 0.000 0.277 77 Y C 0.578 176.510 175.900 0.053 0.000 1.102 77 Y CA -0.961 57.151 58.100 0.020 0.000 1.261 77 Y CB -0.412 38.056 38.460 0.014 0.000 1.096 77 Y HN 0.128 nan 8.280 nan 0.000 0.546 78 N N 1.056 119.789 118.700 0.054 0.000 2.626 78 N HA 0.478 5.217 4.740 -0.001 0.000 0.242 78 N C -1.501 174.051 175.510 0.071 0.000 1.005 78 N CA 0.017 53.126 53.050 0.098 0.000 0.905 78 N CB 2.206 40.741 38.487 0.079 0.000 1.128 78 N HN -0.124 nan 8.380 nan 0.000 0.512 79 V N 0.196 120.193 119.914 0.139 0.000 2.808 79 V HA 0.898 5.017 4.120 -0.001 0.000 0.308 79 V C -0.305 175.931 176.094 0.236 0.000 1.099 79 V CA -0.946 61.432 62.300 0.130 0.000 0.920 79 V CB 1.623 33.508 31.823 0.104 0.000 1.014 79 V HN 0.593 nan 8.190 nan 0.000 0.425 80 A N 1.902 124.795 122.820 0.122 0.000 2.483 80 A HA 0.699 5.019 4.320 -0.001 0.000 0.286 80 A C 0.422 178.063 177.584 0.095 0.000 1.207 80 A CA -0.339 51.746 52.037 0.080 0.000 0.764 80 A CB 1.265 20.125 19.000 -0.234 0.000 1.341 80 A HN 0.728 nan 8.150 nan 0.000 0.428 81 D N -0.373 120.082 120.400 0.092 0.000 2.084 81 D HA 0.295 4.935 4.640 -0.001 0.000 0.196 81 D C 0.972 177.424 176.300 0.255 0.000 0.985 81 D CA 2.292 56.377 54.000 0.140 0.000 0.826 81 D CB 0.201 41.059 40.800 0.096 0.000 0.978 81 D HN 1.046 nan 8.370 nan 0.000 0.456 82 G N -0.423 108.543 108.800 0.278 0.000 2.369 82 G HA2 0.242 4.201 3.960 -0.001 0.000 0.293 82 G HA3 0.242 4.201 3.960 -0.001 0.000 0.293 82 G C -2.049 173.086 174.900 0.392 0.000 1.301 82 G CA -0.675 44.654 45.100 0.381 0.000 0.913 82 G HN 0.139 nan 8.290 nan 0.000 0.540 83 F N 0.670 120.765 119.950 0.242 0.000 2.599 83 F HA 0.855 5.382 4.527 -0.001 0.000 0.311 83 F C 0.047 175.984 175.800 0.229 0.000 1.076 83 F CA 0.274 58.364 58.000 0.151 0.000 0.937 83 F CB 2.512 41.526 39.000 0.023 0.000 1.282 83 F HN 1.124 nan 8.300 nan 0.000 0.460 84 T N 1.871 116.125 114.554 -0.499 0.000 2.883 84 T HA 0.581 4.931 4.350 -0.001 0.000 0.301 84 T C -1.539 172.970 174.700 -0.317 0.000 1.158 84 T CA -0.642 61.376 62.100 -0.138 0.000 1.007 84 T CB 1.513 70.397 68.868 0.026 0.000 1.186 84 T HN 0.711 nan 8.240 nan 0.000 0.499 85 F N 3.528 123.457 119.950 -0.036 0.000 2.443 85 F HA 0.771 5.298 4.527 -0.001 0.000 0.335 85 F C -1.338 174.503 175.800 0.069 0.000 1.104 85 F CA -1.423 56.516 58.000 -0.102 0.000 1.013 85 F CB 1.111 40.153 39.000 0.070 0.000 1.136 85 F HN 0.775 nan 8.300 nan 0.000 0.470 86 F N 4.499 123.848 119.950 -1.002 0.000 2.626 86 F HA 0.793 5.319 4.527 -0.001 0.000 0.311 86 F C -2.035 173.299 175.800 -0.778 0.000 1.088 86 F CA -1.599 55.987 58.000 -0.690 0.000 0.949 86 F CB 1.254 39.990 39.000 -0.440 0.000 1.322 86 F HN 0.290 nan 8.300 nan 0.000 0.461 87 I N 2.429 122.836 120.570 -0.273 0.000 2.447 87 I HA 0.804 4.973 4.170 -0.001 0.000 0.287 87 I C -0.404 175.705 176.117 -0.013 0.000 1.023 87 I CA -0.732 60.422 61.300 -0.242 0.000 1.083 87 I CB 1.547 39.440 38.000 -0.179 0.000 1.245 87 I HN 1.038 nan 8.210 nan 0.000 0.434 88 A N 6.586 129.406 122.820 -0.000 0.000 2.567 88 A HA 0.920 5.240 4.320 -0.001 0.000 0.289 88 A C -2.855 174.717 177.584 -0.020 0.000 1.177 88 A CA -1.392 50.660 52.037 0.025 0.000 0.694 88 A CB 0.874 19.933 19.000 0.099 0.000 1.292 88 A HN 0.434 nan 8.150 nan 0.000 0.425 89 P HA 0.258 nan 4.420 nan 0.000 0.270 89 P C 1.010 178.279 177.300 -0.051 0.000 1.223 89 P CA -0.356 62.719 63.100 -0.041 0.000 0.785 89 P CB 0.523 32.198 31.700 -0.042 0.000 0.923 90 V N 0.465 120.339 119.914 -0.067 0.000 2.332 90 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 90 V C 1.315 177.366 176.094 -0.071 0.000 1.055 90 V CA 2.219 64.473 62.300 -0.078 0.000 1.038 90 V CB -0.805 30.964 31.823 -0.090 0.000 0.651 90 V HN 0.635 nan 8.190 nan 0.000 0.450 91 D N -0.101 120.260 120.400 -0.065 0.000 2.706 91 D HA 0.067 4.706 4.640 -0.001 0.000 0.236 91 D C 0.649 176.914 176.300 -0.059 0.000 1.231 91 D CA 0.017 53.980 54.000 -0.062 0.000 0.828 91 D CB -0.341 40.423 40.800 -0.060 0.000 1.015 91 D HN 0.304 nan 8.370 nan 0.000 0.484 92 T N 0.546 115.069 114.554 -0.052 0.000 2.934 92 T HA 0.150 4.499 4.350 -0.001 0.000 0.306 92 T C 0.030 174.689 174.700 -0.068 0.000 1.042 92 T CA -0.119 61.945 62.100 -0.061 0.000 1.145 92 T CB 0.232 69.089 68.868 -0.018 0.000 0.982 92 T HN 0.022 nan 8.240 nan 0.000 0.544 93 K N 4.613 124.956 120.400 -0.095 0.000 2.295 93 K HA 0.694 5.013 4.320 -0.001 0.000 0.239 93 K C -2.998 173.518 176.600 -0.140 0.000 0.991 93 K CA -2.839 53.393 56.287 -0.092 0.000 0.845 93 K CB -0.513 31.940 32.500 -0.078 0.000 1.197 93 K HN 0.220 nan 8.250 nan 0.000 0.441 94 P HA 0.035 nan 4.420 nan 0.000 0.264 94 P C -0.484 176.718 177.300 -0.163 0.000 1.193 94 P CA 0.028 63.034 63.100 -0.158 0.000 0.763 94 P CB 0.481 32.121 31.700 -0.100 0.000 0.810 95 Q N 1.012 120.683 119.800 -0.216 0.000 2.270 95 Q HA 0.278 4.618 4.340 -0.001 0.000 0.167 95 Q C 0.279 176.193 176.000 -0.144 0.000 1.023 95 Q CA -0.227 55.458 55.803 -0.198 0.000 1.070 95 Q CB -0.433 28.148 28.738 -0.262 0.000 1.504 95 Q HN 0.319 nan 8.270 nan 0.000 0.536 96 T N 0.847 115.313 114.554 -0.147 0.000 2.946 96 T HA 0.273 4.622 4.350 -0.001 0.000 0.311 96 T C 0.504 175.216 174.700 0.021 0.000 1.063 96 T CA 0.281 62.320 62.100 -0.102 0.000 1.139 96 T CB 0.295 68.980 68.868 -0.304 0.000 0.994 96 T HN 0.568 nan 8.240 nan 0.000 0.547 97 G N 0.457 109.292 108.800 0.057 0.000 2.509 97 G HA2 0.558 4.517 3.960 -0.001 0.000 0.269 97 G HA3 0.558 4.517 3.960 -0.001 0.000 0.269 97 G C 0.875 175.884 174.900 0.181 0.000 1.416 97 G CA -0.121 45.031 45.100 0.086 0.000 1.052 97 G HN 1.139 nan 8.290 nan 0.000 0.542 98 G N -0.653 108.218 108.800 0.119 0.000 2.611 98 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.301 98 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.301 98 G C 1.543 176.534 174.900 0.152 0.000 1.233 98 G CA 1.095 46.260 45.100 0.108 0.000 0.993 98 G HN 1.820 nan 8.290 nan 0.000 0.553 99 G N -1.256 107.651 108.800 0.179 0.000 2.535 99 G HA2 0.078 4.037 3.960 -0.001 0.000 0.218 99 G HA3 0.078 4.037 3.960 -0.001 0.000 0.218 99 G C 1.328 176.293 174.900 0.108 0.000 1.122 99 G CA 1.660 46.893 45.100 0.222 0.000 0.769 99 G HN 0.640 nan 8.290 nan 0.000 0.549 100 Y N -0.452 119.961 120.300 0.189 0.000 2.490 100 Y HA 0.340 4.889 4.550 -0.001 0.000 0.281 100 Y C 1.613 177.547 175.900 0.056 0.000 1.174 100 Y CA -0.343 57.799 58.100 0.069 0.000 1.295 100 Y CB 0.115 38.576 38.460 0.002 0.000 1.062 100 Y HN 0.005 nan 8.280 nan 0.000 0.522 101 L N -0.593 120.730 121.223 0.167 0.000 4.429 101 L HA -0.346 3.993 4.340 -0.001 0.000 0.422 101 L C 1.413 178.257 176.870 -0.044 0.000 1.149 101 L CA 0.738 55.627 54.840 0.081 0.000 0.972 101 L CB -2.065 40.056 42.059 0.104 0.000 2.059 101 L HN 0.496 nan 8.230 nan 0.000 0.870 102 G N -0.935 107.839 108.800 -0.043 0.000 2.153 102 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.252 102 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.252 102 G C 0.563 175.249 174.900 -0.357 0.000 0.994 102 G CA 0.793 45.793 45.100 -0.167 0.000 0.698 102 G HN 1.034 nan 8.290 nan 0.000 0.521 103 V N -5.249 114.403 119.914 -0.437 0.000 3.473 103 V HA 0.741 4.861 4.120 -0.001 0.000 0.253 103 V C 0.747 176.252 176.094 -0.981 0.000 1.340 103 V CA 0.370 62.162 62.300 -0.847 0.000 1.103 103 V CB -0.173 30.985 31.823 -1.108 0.000 0.881 103 V HN 0.302 nan 8.190 nan 0.000 0.451 104 F N 0.690 120.555 119.950 -0.142 0.000 2.664 104 F HA 0.674 5.201 4.527 -0.001 0.000 0.329 104 F C 0.834 176.534 175.800 -0.166 0.000 1.090 104 F CA -1.004 56.918 58.000 -0.129 0.000 0.978 104 F CB 1.368 40.312 39.000 -0.093 0.000 1.378 104 F HN -0.259 nan 8.300 nan 0.000 0.495 105 N N -0.608 118.078 118.700 -0.024 0.000 2.118 105 N HA 0.111 4.851 4.740 -0.001 0.000 0.226 105 N C -0.818 174.460 175.510 -0.387 0.000 1.305 105 N CA 0.256 53.093 53.050 -0.356 0.000 0.890 105 N CB 1.220 39.569 38.487 -0.229 0.000 1.118 105 N HN 0.563 nan 8.380 nan 0.000 0.511 106 S N -1.355 114.283 115.700 -0.103 0.000 2.615 106 S HA 0.688 5.158 4.470 -0.001 0.000 0.269 106 S C -0.267 174.295 174.600 -0.064 0.000 1.161 106 S CA -0.475 57.713 58.200 -0.020 0.000 0.817 106 S CB 1.695 64.870 63.200 -0.042 0.000 1.131 106 S HN -0.038 nan 8.310 nan 0.000 0.467 107 A N -0.048 122.723 122.820 -0.083 0.000 2.348 107 A HA 0.425 4.745 4.320 -0.001 0.000 0.224 107 A C 0.423 177.967 177.584 -0.066 0.000 1.227 107 A CA -0.102 51.824 52.037 -0.184 0.000 0.885 107 A CB -0.199 18.759 19.000 -0.070 0.000 0.933 107 A HN 0.683 nan 8.150 nan 0.000 0.506 108 E N -1.082 119.101 120.200 -0.029 0.000 2.227 108 E HA 0.237 4.587 4.350 -0.001 0.000 0.268 108 E C -1.368 175.244 176.600 0.019 0.000 0.990 108 E CA -0.771 55.642 56.400 0.023 0.000 0.856 108 E CB 0.997 30.721 29.700 0.040 0.000 1.159 108 E HN 0.322 nan 8.360 nan 0.000 0.401 109 Y N 1.718 121.985 120.300 -0.054 0.000 2.569 109 Y HA -0.020 4.530 4.550 -0.001 0.000 0.332 109 Y C -0.123 175.762 175.900 -0.025 0.000 1.120 109 Y CA 0.523 58.592 58.100 -0.050 0.000 1.416 109 Y CB 0.396 38.835 38.460 -0.034 0.000 1.210 109 Y HN 0.265 nan 8.280 nan 0.000 0.528 110 D N 5.345 125.579 120.400 -0.277 0.000 2.454 110 D HA 0.121 4.760 4.640 -0.001 0.000 0.247 110 D C 0.433 176.588 176.300 -0.242 0.000 1.129 110 D CA -0.727 53.188 54.000 -0.142 0.000 0.877 110 D CB 1.076 41.824 40.800 -0.088 0.000 1.082 110 D HN 0.592 nan 8.370 nan 0.000 0.537 111 K N 1.285 121.637 120.400 -0.081 0.000 2.280 111 K HA -0.139 4.181 4.320 -0.001 0.000 0.202 111 K C 1.354 177.936 176.600 -0.029 0.000 1.047 111 K CA 1.902 58.171 56.287 -0.029 0.000 0.942 111 K CB -0.795 31.800 32.500 0.159 0.000 0.739 111 K HN 0.304 nan 8.250 nan 0.000 0.457 112 T N -3.367 111.170 114.554 -0.029 0.000 3.055 112 T HA -0.011 4.338 4.350 -0.001 0.000 0.265 112 T C 1.649 176.326 174.700 -0.038 0.000 1.111 112 T CA 1.100 63.188 62.100 -0.020 0.000 1.118 112 T CB -0.718 68.140 68.868 -0.016 0.000 0.909 112 T HN 0.230 nan 8.240 nan 0.000 0.501 113 T N 1.881 116.401 114.554 -0.057 0.000 2.788 113 T HA -0.079 4.271 4.350 -0.001 0.000 0.268 113 T C 0.861 175.532 174.700 -0.049 0.000 1.044 113 T CA 1.215 63.282 62.100 -0.055 0.000 1.139 113 T CB -0.543 68.324 68.868 -0.002 0.000 0.867 113 T HN 0.613 nan 8.240 nan 0.000 0.454 114 Q N 0.827 120.609 119.800 -0.031 0.000 2.451 114 Q HA -0.133 4.206 4.340 -0.001 0.000 0.305 114 Q C -0.856 175.151 176.000 0.011 0.000 1.345 114 Q CA 0.271 56.077 55.803 0.004 0.000 0.854 114 Q CB -1.819 26.928 28.738 0.015 0.000 1.162 114 Q HN 0.397 nan 8.270 nan 0.000 0.440 115 T N -0.477 114.097 114.554 0.032 0.000 2.916 115 T HA 0.609 4.958 4.350 -0.001 0.000 0.298 115 T C -0.464 174.329 174.700 0.154 0.000 1.031 115 T CA -0.588 61.529 62.100 0.029 0.000 0.993 115 T CB 2.209 70.971 68.868 -0.175 0.000 1.045 115 T HN 0.033 nan 8.240 nan 0.000 0.454 116 V N 2.131 122.120 119.914 0.126 0.000 2.555 116 V HA 0.902 5.022 4.120 -0.001 0.000 0.302 116 V C -0.177 176.037 176.094 0.200 0.000 1.038 116 V CA -0.641 61.771 62.300 0.186 0.000 0.887 116 V CB 1.485 33.394 31.823 0.143 0.000 0.991 116 V HN 1.127 nan 8.190 nan 0.000 0.434 117 A N 3.996 126.987 122.820 0.286 0.000 2.475 117 A HA 0.874 5.194 4.320 -0.001 0.000 0.301 117 A C -1.251 176.479 177.584 0.243 0.000 1.059 117 A CA -0.568 51.623 52.037 0.257 0.000 0.710 117 A CB 2.100 21.252 19.000 0.252 0.000 1.288 117 A HN 0.610 nan 8.150 nan 0.000 0.408 118 V N 2.704 122.775 119.914 0.262 0.000 2.347 118 V HA 0.390 4.510 4.120 -0.001 0.000 0.280 118 V C 0.008 176.127 176.094 0.042 0.000 1.021 118 V CA -0.323 62.067 62.300 0.151 0.000 0.847 118 V CB 0.992 32.968 31.823 0.256 0.000 0.990 118 V HN 0.995 nan 8.190 nan 0.000 0.444 119 E N 4.332 124.461 120.200 -0.118 0.000 2.214 119 E HA 0.639 4.988 4.350 -0.001 0.000 0.274 119 E C -1.592 174.756 176.600 -0.420 0.000 0.977 119 E CA -0.709 55.643 56.400 -0.080 0.000 0.827 119 E CB 1.683 31.438 29.700 0.091 0.000 1.130 119 E HN 0.419 nan 8.360 nan 0.000 0.394 120 F N 1.778 121.798 119.950 0.117 0.000 2.443 120 F HA 0.228 4.754 4.527 -0.001 0.000 0.369 120 F C -0.388 175.590 175.800 0.298 0.000 1.090 120 F CA -1.007 57.002 58.000 0.014 0.000 1.129 120 F CB 1.159 40.063 39.000 -0.160 0.000 1.367 120 F HN 0.444 nan 8.300 nan 0.000 0.465 121 D N 1.595 122.176 120.400 0.302 0.000 2.317 121 D HA 0.172 4.811 4.640 -0.001 0.000 0.234 121 D C 0.971 177.422 176.300 0.252 0.000 1.112 121 D CA -0.109 53.990 54.000 0.165 0.000 0.840 121 D CB 1.508 42.164 40.800 -0.240 0.000 1.078 121 D HN 0.535 nan 8.370 nan 0.000 0.486 122 T N 0.883 115.646 114.554 0.347 0.000 3.069 122 T HA 0.205 4.555 4.350 -0.001 0.000 0.252 122 T C 0.361 175.251 174.700 0.317 0.000 1.053 122 T CA -0.400 61.878 62.100 0.297 0.000 0.964 122 T CB -0.180 68.872 68.868 0.307 0.000 1.005 122 T HN 0.249 nan 8.240 nan 0.000 0.532 123 F N 1.751 121.796 119.950 0.158 0.000 2.561 123 F HA 0.571 5.098 4.527 -0.001 0.000 0.313 123 F C -1.353 174.557 175.800 0.183 0.000 1.126 123 F CA -2.305 55.786 58.000 0.151 0.000 0.918 123 F CB 1.515 40.583 39.000 0.113 0.000 1.199 123 F HN 0.109 nan 8.300 nan 0.000 0.444 124 Y N 5.650 125.626 120.300 -0.541 0.000 2.393 124 Y HA 0.385 4.935 4.550 -0.001 0.000 0.338 124 Y C -0.930 174.629 175.900 -0.570 0.000 1.029 124 Y CA -0.481 57.387 58.100 -0.387 0.000 1.239 124 Y CB 0.268 38.524 38.460 -0.339 0.000 1.170 124 Y HN 0.593 nan 8.280 nan 0.000 0.515 125 N N 5.248 123.417 118.700 -0.885 0.000 2.485 125 N HA 0.397 5.136 4.740 -0.001 0.000 0.243 125 N C 0.627 175.243 175.510 -1.489 0.000 0.987 125 N CA 0.225 52.617 53.050 -1.097 0.000 0.940 125 N CB 1.594 39.279 38.487 -1.337 0.000 1.122 125 N HN 0.817 nan 8.380 nan 0.000 0.509 126 A N 2.438 124.452 122.820 -1.342 0.000 1.986 126 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 126 A C 2.196 179.445 177.584 -0.558 0.000 1.171 126 A CA 1.989 53.466 52.037 -0.933 0.000 0.640 126 A CB -0.729 18.017 19.000 -0.424 0.000 0.811 126 A HN 0.688 nan 8.150 nan 0.000 0.451 127 A N -1.564 120.900 122.820 -0.594 0.000 2.024 127 A HA -0.040 4.280 4.320 -0.001 0.000 0.220 127 A C 1.677 179.228 177.584 -0.056 0.000 1.164 127 A CA 1.808 53.686 52.037 -0.265 0.000 0.643 127 A CB -0.696 18.233 19.000 -0.118 0.000 0.806 127 A HN 1.426 nan 8.150 nan 0.000 0.451 128 W N -3.086 118.151 121.300 -0.106 0.000 1.425 128 W HA 0.391 5.050 4.660 -0.001 0.000 0.185 128 W C -0.826 175.663 176.519 -0.051 0.000 0.771 128 W CA -0.352 56.955 57.345 -0.064 0.000 0.826 128 W CB 0.057 29.480 29.460 -0.062 0.000 0.831 128 W HN -0.141 nan 8.180 nan 0.000 0.503 129 D N 2.804 123.074 120.400 -0.218 0.000 2.377 129 D HA 0.230 4.869 4.640 -0.001 0.000 0.245 129 D C -2.160 174.175 176.300 0.058 0.000 1.196 129 D CA -1.369 52.637 54.000 0.010 0.000 0.962 129 D CB 0.393 41.224 40.800 0.050 0.000 1.127 129 D HN -0.277 nan 8.370 nan 0.000 0.471 130 P HA -0.013 nan 4.420 nan 0.000 0.264 130 P C 0.610 177.942 177.300 0.052 0.000 1.193 130 P CA 0.192 63.269 63.100 -0.040 0.000 0.763 130 P CB 0.409 32.011 31.700 -0.163 0.000 0.810 131 S N 2.109 117.826 115.700 0.028 0.000 2.507 131 S HA -0.168 4.302 4.470 -0.001 0.000 0.235 131 S C 1.293 175.783 174.600 -0.183 0.000 0.988 131 S CA 0.813 58.997 58.200 -0.026 0.000 0.944 131 S CB -1.052 62.151 63.200 0.004 0.000 0.762 131 S HN 0.598 nan 8.310 nan 0.000 0.526 132 N N 1.812 120.426 118.700 -0.144 0.000 2.520 132 N HA -0.159 4.581 4.740 -0.001 0.000 0.185 132 N C 0.464 175.826 175.510 -0.247 0.000 1.068 132 N CA 0.730 53.688 53.050 -0.154 0.000 0.911 132 N CB -0.432 38.010 38.487 -0.075 0.000 0.961 132 N HN 0.401 nan 8.380 nan 0.000 0.446 133 R N -0.474 119.789 120.500 -0.395 0.000 3.989 133 R HA -0.098 4.242 4.340 -0.001 0.000 0.377 133 R C -1.094 175.120 176.300 -0.142 0.000 1.158 133 R CA 1.047 56.820 56.100 -0.545 0.000 1.035 133 R CB -1.764 28.125 30.300 -0.685 0.000 1.557 133 R HN 0.380 nan 8.270 nan 0.000 0.551 134 D N 1.109 121.497 120.400 -0.020 0.000 2.362 134 D HA 0.132 4.772 4.640 -0.001 0.000 0.242 134 D C 0.770 177.235 176.300 0.274 0.000 1.132 134 D CA -0.066 53.983 54.000 0.081 0.000 0.907 134 D CB 0.552 41.413 40.800 0.101 0.000 1.195 134 D HN 0.045 nan 8.370 nan 0.000 0.429 135 R N 1.334 121.940 120.500 0.177 0.000 2.738 135 R HA 0.251 4.590 4.340 -0.001 0.000 0.268 135 R C 0.275 176.838 176.300 0.438 0.000 1.062 135 R CA -0.089 56.140 56.100 0.216 0.000 1.158 135 R CB 0.499 30.750 30.300 -0.083 0.000 1.046 135 R HN 0.655 nan 8.270 nan 0.000 0.493 136 H N -0.599 118.794 119.070 0.538 0.000 3.014 136 H HA 0.359 4.914 4.556 -0.001 0.000 0.337 136 H C -0.979 174.588 175.328 0.399 0.000 1.320 136 H CA -0.884 55.448 56.048 0.473 0.000 1.128 136 H CB 0.814 30.735 29.762 0.265 0.000 1.862 136 H HN 0.348 nan 8.280 nan 0.000 0.536 137 I N 0.757 121.497 120.570 0.283 0.000 2.437 137 I HA 0.575 4.745 4.170 -0.001 0.000 0.298 137 I C 0.578 176.721 176.117 0.044 0.000 0.984 137 I CA -0.284 60.954 61.300 -0.104 0.000 1.214 137 I CB 1.930 39.801 38.000 -0.214 0.000 1.365 137 I HN 0.793 nan 8.210 nan 0.000 0.469 138 G N 5.684 114.467 108.800 -0.029 0.000 2.706 138 G HA2 0.694 4.654 3.960 -0.001 0.000 0.297 138 G HA3 0.694 4.654 3.960 -0.001 0.000 0.297 138 G C -1.258 173.652 174.900 0.017 0.000 1.403 138 G CA -0.506 44.632 45.100 0.064 0.000 0.954 138 G HN 0.425 nan 8.290 nan 0.000 0.500 139 I N 1.663 122.263 120.570 0.051 0.000 2.321 139 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 139 I C -0.980 175.177 176.117 0.066 0.000 0.998 139 I CA -0.714 60.631 61.300 0.074 0.000 1.227 139 I CB 1.787 39.839 38.000 0.085 0.000 1.368 139 I HN 0.222 nan 8.210 nan 0.000 0.466 140 D N 6.410 126.860 120.400 0.082 0.000 2.278 140 D HA 0.441 5.081 4.640 -0.001 0.000 0.245 140 D C -0.663 175.664 176.300 0.046 0.000 1.052 140 D CA -0.192 53.803 54.000 -0.008 0.000 0.834 140 D CB 2.677 43.452 40.800 -0.041 0.000 1.194 140 D HN 0.034 nan 8.370 nan 0.000 0.481 141 V N 2.875 122.746 119.914 -0.072 0.000 2.398 141 V HA 0.258 4.378 4.120 -0.001 0.000 0.282 141 V C 0.450 176.450 176.094 -0.156 0.000 1.014 141 V CA -0.853 61.455 62.300 0.013 0.000 0.838 141 V CB 0.482 32.371 31.823 0.110 0.000 1.018 141 V HN 0.718 nan 8.190 nan 0.000 0.432 142 N N 1.738 120.368 118.700 -0.116 0.000 2.741 142 N HA -0.192 4.547 4.740 -0.001 0.000 0.251 142 N C 0.060 175.276 175.510 -0.491 0.000 1.112 142 N CA 1.117 54.002 53.050 -0.275 0.000 0.750 142 N CB -0.325 37.669 38.487 -0.821 0.000 1.119 142 N HN 0.724 nan 8.380 nan 0.000 0.561 143 S N -1.201 113.950 115.700 -0.914 0.000 2.565 143 S HA 0.415 4.884 4.470 -0.001 0.000 0.274 143 S C -0.011 173.819 174.600 -1.284 0.000 1.144 143 S CA -0.769 56.917 58.200 -0.856 0.000 0.849 143 S CB 1.294 64.268 63.200 -0.377 0.000 1.103 143 S HN 0.132 nan 8.310 nan 0.000 0.455 144 I N 2.664 122.710 120.570 -0.874 0.000 3.111 144 I HA 0.302 4.472 4.170 -0.001 0.000 0.272 144 I C 0.923 176.717 176.117 -0.539 0.000 1.268 144 I CA 0.853 61.714 61.300 -0.731 0.000 1.467 144 I CB -0.312 37.206 38.000 -0.804 0.000 1.087 144 I HN 0.573 nan 8.210 nan 0.000 0.467 145 K N 1.215 121.358 120.400 -0.428 0.000 2.250 145 K HA 0.211 4.530 4.320 -0.001 0.000 0.285 145 K C 0.019 176.569 176.600 -0.085 0.000 1.097 145 K CA -0.147 56.064 56.287 -0.127 0.000 0.913 145 K CB 0.274 32.754 32.500 -0.034 0.000 1.179 145 K HN 0.120 nan 8.250 nan 0.000 0.462 146 S N 1.944 117.639 115.700 -0.008 0.000 2.558 146 S HA -0.082 4.387 4.470 -0.001 0.000 0.287 146 S C 1.648 176.258 174.600 0.017 0.000 1.321 146 S CA -0.315 57.890 58.200 0.008 0.000 1.048 146 S CB 1.167 64.412 63.200 0.076 0.000 0.844 146 S HN 0.591 nan 8.310 nan 0.000 0.512 147 V N -0.526 119.402 119.914 0.023 0.000 2.719 147 V HA 0.135 4.254 4.120 -0.001 0.000 0.252 147 V C 0.582 176.698 176.094 0.038 0.000 1.065 147 V CA 1.215 63.536 62.300 0.035 0.000 1.086 147 V CB -0.713 31.138 31.823 0.047 0.000 0.700 147 V HN 0.718 nan 8.190 nan 0.000 0.467 148 N N -0.391 118.335 118.700 0.045 0.000 2.598 148 N HA 0.558 5.297 4.740 -0.001 0.000 0.263 148 N C -0.989 174.555 175.510 0.058 0.000 1.254 148 N CA 0.439 53.516 53.050 0.045 0.000 0.863 148 N CB 2.332 40.845 38.487 0.043 0.000 1.586 148 N HN 0.588 nan 8.380 nan 0.000 0.491 149 T N -1.397 113.193 114.554 0.060 0.000 2.868 149 T HA 0.733 5.082 4.350 -0.001 0.000 0.306 149 T C -1.189 173.569 174.700 0.096 0.000 1.224 149 T CA -0.732 61.423 62.100 0.092 0.000 1.012 149 T CB 2.270 71.176 68.868 0.063 0.000 1.221 149 T HN 0.509 nan 8.240 nan 0.000 0.499 150 K N 0.876 121.364 120.400 0.146 0.000 2.507 150 K HA 0.627 4.946 4.320 -0.001 0.000 0.251 150 K C -0.625 176.121 176.600 0.243 0.000 0.943 150 K CA -0.371 56.008 56.287 0.153 0.000 0.794 150 K CB 2.068 34.640 32.500 0.119 0.000 1.188 150 K HN 0.707 nan 8.250 nan 0.000 0.428 151 S N 2.974 118.807 115.700 0.222 0.000 2.558 151 S HA 0.228 4.698 4.470 -0.001 0.000 0.288 151 S C -1.038 173.783 174.600 0.369 0.000 1.318 151 S CA -0.065 58.299 58.200 0.273 0.000 1.056 151 S CB -0.022 63.278 63.200 0.168 0.000 0.853 151 S HN 0.600 nan 8.310 nan 0.000 0.505 152 W N 3.570 124.979 121.300 0.180 0.000 3.042 152 W HA 0.481 5.141 4.660 -0.001 0.000 0.337 152 W C -1.188 175.447 176.519 0.194 0.000 1.086 152 W CA -0.975 56.489 57.345 0.198 0.000 1.236 152 W CB 0.866 30.470 29.460 0.241 0.000 1.381 152 W HN 0.509 nan 8.180 nan 0.000 0.472 153 K N 6.471 126.823 120.400 -0.079 0.000 2.263 153 K HA 0.339 4.658 4.320 -0.001 0.000 0.282 153 K C -0.383 175.906 176.600 -0.520 0.000 1.089 153 K CA -0.752 55.374 56.287 -0.267 0.000 0.907 153 K CB 0.485 32.947 32.500 -0.062 0.000 1.148 153 K HN 0.655 nan 8.250 nan 0.000 0.470 154 L N 4.124 124.851 121.223 -0.826 0.000 2.499 154 L HA -0.006 4.333 4.340 -0.001 0.000 0.273 154 L C -0.655 176.036 176.870 -0.299 0.000 1.195 154 L CA 1.017 55.499 54.840 -0.596 0.000 0.882 154 L CB 0.558 42.264 42.059 -0.587 0.000 1.133 154 L HN 0.622 nan 8.230 nan 0.000 0.483 155 Q N 4.139 123.752 119.800 -0.312 0.000 2.431 155 Q HA 0.237 4.577 4.340 -0.001 0.000 0.249 155 Q C -0.594 175.275 176.000 -0.218 0.000 1.025 155 Q CA -0.596 54.939 55.803 -0.447 0.000 0.835 155 Q CB 0.699 28.891 28.738 -0.911 0.000 1.207 155 Q HN 0.677 nan 8.270 nan 0.000 0.490 156 N N 1.059 119.676 118.700 -0.138 0.000 2.447 156 N HA 0.044 4.783 4.740 -0.001 0.000 0.263 156 N C 0.999 176.470 175.510 -0.066 0.000 1.226 156 N CA 1.849 54.856 53.050 -0.072 0.000 0.906 156 N CB 0.477 38.923 38.487 -0.069 0.000 1.060 156 N HN 0.802 nan 8.380 nan 0.000 0.468 157 G N 1.785 110.564 108.800 -0.035 0.000 2.184 157 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 157 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 157 G C -0.128 174.751 174.900 -0.036 0.000 0.975 157 G CA 0.200 45.281 45.100 -0.031 0.000 0.642 157 G HN 0.610 nan 8.290 nan 0.000 0.536 158 E N 1.062 121.235 120.200 -0.046 0.000 2.301 158 E HA 0.367 4.716 4.350 -0.001 0.000 0.275 158 E C 0.407 177.028 176.600 0.034 0.000 1.030 158 E CA -0.399 55.990 56.400 -0.017 0.000 0.852 158 E CB 0.773 30.411 29.700 -0.103 0.000 1.060 158 E HN 0.581 nan 8.360 nan 0.000 0.401 159 E N 0.766 120.982 120.200 0.026 0.000 2.290 159 E HA 0.314 4.664 4.350 -0.001 0.000 0.277 159 E C -0.682 175.885 176.600 -0.056 0.000 1.035 159 E CA -0.256 56.117 56.400 -0.046 0.000 0.873 159 E CB 0.945 30.633 29.700 -0.020 0.000 1.029 159 E HN 0.372 nan 8.360 nan 0.000 0.419 160 A N 4.255 126.873 122.820 -0.337 0.000 2.260 160 A HA 0.326 4.645 4.320 -0.001 0.000 0.314 160 A C -0.496 176.867 177.584 -0.369 0.000 1.257 160 A CA -0.833 50.864 52.037 -0.566 0.000 0.871 160 A CB 0.450 18.806 19.000 -1.074 0.000 1.166 160 A HN 0.524 nan 8.150 nan 0.000 0.522 161 N N 1.078 119.600 118.700 -0.295 0.000 2.419 161 N HA 0.509 5.249 4.740 -0.001 0.000 0.264 161 N C -0.767 174.561 175.510 -0.304 0.000 1.031 161 N CA -0.038 52.873 53.050 -0.232 0.000 0.951 161 N CB 1.578 39.974 38.487 -0.152 0.000 1.101 161 N HN 0.327 nan 8.380 nan 0.000 0.488 162 V N 2.183 121.821 119.914 -0.460 0.000 2.628 162 V HA 0.563 4.682 4.120 -0.001 0.000 0.306 162 V C -0.269 175.526 176.094 -0.499 0.000 1.045 162 V CA -0.783 61.189 62.300 -0.545 0.000 0.905 162 V CB 2.121 33.374 31.823 -0.949 0.000 0.997 162 V HN 0.266 nan 8.190 nan 0.000 0.436 163 V N 5.276 125.015 119.914 -0.291 0.000 2.588 163 V HA 0.570 4.689 4.120 -0.001 0.000 0.304 163 V C -0.599 175.419 176.094 -0.127 0.000 1.042 163 V CA -0.390 61.789 62.300 -0.202 0.000 0.877 163 V CB 1.868 33.611 31.823 -0.134 0.000 0.996 163 V HN 0.690 nan 8.190 nan 0.000 0.425 164 I N 3.852 124.365 120.570 -0.094 0.000 2.418 164 I HA 0.823 4.992 4.170 -0.001 0.000 0.287 164 I C 0.039 176.134 176.117 -0.037 0.000 1.008 164 I CA -0.443 60.847 61.300 -0.016 0.000 1.104 164 I CB 1.934 39.962 38.000 0.047 0.000 1.264 164 I HN 0.720 nan 8.210 nan 0.000 0.438 165 A N 5.967 128.736 122.820 -0.086 0.000 2.435 165 A HA 0.805 5.124 4.320 -0.001 0.000 0.304 165 A C -1.654 175.762 177.584 -0.281 0.000 1.064 165 A CA -0.425 51.491 52.037 -0.203 0.000 0.727 165 A CB 1.489 20.401 19.000 -0.147 0.000 1.284 165 A HN 0.570 nan 8.150 nan 0.000 0.415 166 F N 2.691 122.221 119.950 -0.700 0.000 2.493 166 F HA 0.550 5.077 4.527 -0.001 0.000 0.329 166 F C -0.412 175.184 175.800 -0.339 0.000 1.126 166 F CA -0.725 56.913 58.000 -0.603 0.000 0.937 166 F CB 1.679 40.068 39.000 -1.019 0.000 1.146 166 F HN 0.536 nan 8.300 nan 0.000 0.442 167 N N 4.765 122.865 118.700 -1.001 0.000 2.501 167 N HA 0.322 5.061 4.740 -0.001 0.000 0.245 167 N C 0.440 175.483 175.510 -0.778 0.000 0.974 167 N CA 0.260 52.928 53.050 -0.637 0.000 0.941 167 N CB 1.726 39.973 38.487 -0.399 0.000 1.122 167 N HN 0.829 nan 8.380 nan 0.000 0.507 168 A N 3.478 126.061 122.820 -0.395 0.000 2.019 168 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 168 A C 1.918 179.442 177.584 -0.099 0.000 1.164 168 A CA 1.786 53.756 52.037 -0.112 0.000 0.644 168 A CB -0.404 18.680 19.000 0.141 0.000 0.805 168 A HN 0.706 nan 8.150 nan 0.000 0.449 169 A N -2.077 120.667 122.820 -0.127 0.000 2.066 169 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 169 A C 2.059 179.586 177.584 -0.095 0.000 1.157 169 A CA 1.959 53.947 52.037 -0.080 0.000 0.670 169 A CB -0.364 18.595 19.000 -0.068 0.000 0.804 169 A HN 0.361 nan 8.150 nan 0.000 0.453 170 T N -1.491 112.967 114.554 -0.160 0.000 2.959 170 T HA 0.139 4.488 4.350 -0.001 0.000 0.254 170 T C 0.323 174.928 174.700 -0.159 0.000 1.003 170 T CA 0.330 62.342 62.100 -0.146 0.000 0.950 170 T CB -0.188 68.577 68.868 -0.171 0.000 1.090 170 T HN 0.666 nan 8.240 nan 0.000 0.503 171 N N 0.290 118.828 118.700 -0.270 0.000 2.782 171 N HA -0.127 4.613 4.740 -0.001 0.000 0.251 171 N C -0.633 174.773 175.510 -0.172 0.000 1.101 171 N CA 0.002 52.951 53.050 -0.168 0.000 0.764 171 N CB -1.142 37.399 38.487 0.091 0.000 1.122 171 N HN 0.177 nan 8.380 nan 0.000 0.561 172 V N 1.312 121.005 119.914 -0.367 0.000 2.461 172 V HA 0.356 4.475 4.120 -0.001 0.000 0.275 172 V C 0.252 176.221 176.094 -0.207 0.000 1.047 172 V CA -0.443 61.737 62.300 -0.200 0.000 0.955 172 V CB 1.388 33.116 31.823 -0.157 0.000 0.988 172 V HN 0.153 nan 8.190 nan 0.000 0.471 173 L N 5.743 127.000 121.223 0.057 0.000 2.282 173 L HA 0.639 4.978 4.340 -0.001 0.000 0.288 173 L C 0.178 177.078 176.870 0.050 0.000 1.033 173 L CA 0.725 55.657 54.840 0.154 0.000 0.807 173 L CB 1.683 43.923 42.059 0.303 0.000 1.209 173 L HN 0.717 nan 8.230 nan 0.000 0.423 174 T N 4.321 118.878 114.554 0.005 0.000 2.829 174 T HA 0.699 5.049 4.350 -0.001 0.000 0.280 174 T C -0.885 173.821 174.700 0.010 0.000 0.999 174 T CA -0.441 61.655 62.100 -0.007 0.000 0.983 174 T CB 1.659 70.500 68.868 -0.046 0.000 0.968 174 T HN 0.336 nan 8.240 nan 0.000 0.446 175 V N 2.291 122.215 119.914 0.016 0.000 2.588 175 V HA 0.777 4.897 4.120 -0.001 0.000 0.304 175 V C -0.249 175.848 176.094 0.005 0.000 1.042 175 V CA -0.764 61.550 62.300 0.024 0.000 0.877 175 V CB 1.947 33.790 31.823 0.033 0.000 0.996 175 V HN 0.897 nan 8.190 nan 0.000 0.425 176 S N 4.767 120.460 115.700 -0.012 0.000 2.538 176 S HA 0.819 5.288 4.470 -0.001 0.000 0.288 176 S C -1.379 173.191 174.600 -0.050 0.000 1.108 176 S CA -0.525 57.659 58.200 -0.027 0.000 0.971 176 S CB 1.495 64.668 63.200 -0.045 0.000 1.041 176 S HN 0.764 nan 8.310 nan 0.000 0.483 177 L N 4.080 125.272 121.223 -0.051 0.000 2.385 177 L HA 0.789 5.128 4.340 -0.001 0.000 0.273 177 L C -1.209 175.571 176.870 -0.150 0.000 0.990 177 L CA -0.030 54.733 54.840 -0.129 0.000 0.821 177 L CB 2.156 44.140 42.059 -0.125 0.000 1.279 177 L HN 0.759 nan 8.230 nan 0.000 0.412 178 T N 3.125 117.542 114.554 -0.227 0.000 2.921 178 T HA 0.481 4.830 4.350 -0.001 0.000 0.297 178 T C -1.269 173.310 174.700 -0.201 0.000 1.013 178 T CA -0.301 61.713 62.100 -0.143 0.000 0.990 178 T CB 1.010 69.835 68.868 -0.072 0.000 1.023 178 T HN 0.330 nan 8.240 nan 0.000 0.447 179 Y N 2.553 122.862 120.300 0.014 0.000 2.420 179 Y HA 0.358 4.908 4.550 -0.001 0.000 0.334 179 Y C -1.102 174.797 175.900 -0.002 0.000 1.094 179 Y CA -2.257 55.843 58.100 -0.000 0.000 1.126 179 Y CB 1.371 39.846 38.460 0.024 0.000 1.217 179 Y HN 0.471 nan 8.280 nan 0.000 0.462 180 P HA -0.060 nan 4.420 nan 0.000 0.219 180 P C -0.454 176.888 177.300 0.070 0.000 1.150 180 P CA 1.388 64.538 63.100 0.083 0.000 0.814 180 P CB 0.614 32.346 31.700 0.054 0.000 0.787 181 N N 0.000 118.742 118.700 0.071 0.000 1.763 181 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 181 N CA 0.000 53.071 53.050 0.035 0.000 0.885 181 N CB 0.000 38.489 38.487 0.003 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667