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 2h92_1_C DATA FIRST_RESID 3 DATA SEQUENCE AINIALDGPA AAGKSTIAKR VASELSMIYV DTGAMYRALT YKYLKLNKTE DATA SEQUENCE DFAKLVDQTT LDLTYKADKG QCVILDNEDV TDFLRNNDVT QHVSYVASKE DATA SEQUENCE PVRSFAVKKQ KELAAEKGIV MDGRDIGTVV LPDADLKVYM IASVEERAER DATA SEQUENCE RYKDNQLRGI ESNFEDLKRD IEARDQYDMN REISPLRKAD DAVTLDTTGK DATA SEQUENCE SIEEVTDEIL AMVSQI 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.008 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 3 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 4 I N 1.351 121.917 120.570 -0.008 0.000 2.865 4 I HA 0.559 4.729 4.170 -0.000 0.000 0.302 4 I C -1.228 174.887 176.117 -0.003 0.000 1.140 4 I CA -0.992 60.306 61.300 -0.004 0.000 1.021 4 I CB 2.324 40.323 38.000 -0.001 0.000 1.233 4 I HN 0.724 nan 8.210 nan 0.000 0.427 5 N N 6.117 124.818 118.700 0.001 0.000 2.321 5 N HA 0.599 5.339 4.740 -0.000 0.000 0.299 5 N C -1.456 174.062 175.510 0.012 0.000 1.048 5 N CA -0.647 52.405 53.050 0.004 0.000 0.836 5 N CB 2.304 40.793 38.487 0.002 0.000 1.269 5 N HN 0.357 nan 8.380 nan 0.000 0.486 6 I N 1.917 122.498 120.570 0.019 0.000 2.418 6 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 6 I C -0.329 175.810 176.117 0.038 0.000 1.008 6 I CA -0.687 60.629 61.300 0.028 0.000 1.104 6 I CB 1.755 39.773 38.000 0.029 0.000 1.264 6 I HN 0.469 nan 8.210 nan 0.000 0.438 7 A N 7.046 129.890 122.820 0.041 0.000 2.274 7 A HA 0.729 5.049 4.320 -0.000 0.000 0.309 7 A C -0.926 176.693 177.584 0.059 0.000 1.226 7 A CA -0.336 51.731 52.037 0.051 0.000 0.853 7 A CB 0.735 19.766 19.000 0.051 0.000 1.146 7 A HN 0.586 nan 8.150 nan 0.000 0.518 8 L N 3.485 124.745 121.223 0.062 0.000 2.401 8 L HA 0.405 4.745 4.340 -0.000 0.000 0.263 8 L C -1.078 175.816 176.870 0.040 0.000 1.004 8 L CA 0.018 54.890 54.840 0.053 0.000 0.881 8 L CB 1.092 43.186 42.059 0.059 0.000 1.219 8 L HN 0.669 nan 8.230 nan 0.000 0.441 9 D N 2.504 122.923 120.400 0.032 0.000 2.217 9 D HA 0.860 5.500 4.640 -0.000 0.000 0.248 9 D C 0.009 176.193 176.300 -0.194 0.000 1.008 9 D CA -0.081 53.910 54.000 -0.016 0.000 0.914 9 D CB 2.405 43.260 40.800 0.093 0.000 1.182 9 D HN 0.621 nan 8.370 nan 0.000 0.451 10 G N 0.588 109.252 108.800 -0.228 0.000 2.338 10 G HA2 0.308 4.268 3.960 -0.000 0.000 0.295 10 G HA3 0.308 4.268 3.960 -0.000 0.000 0.295 10 G C -3.146 171.643 174.900 -0.185 0.000 1.461 10 G CA -0.827 44.078 45.100 -0.325 0.000 0.817 10 G HN 0.194 nan 8.290 nan 0.000 0.556 11 P HA 0.474 nan 4.420 nan 0.000 0.286 11 P C 0.328 177.600 177.300 -0.047 0.000 1.293 11 P CA 0.219 63.270 63.100 -0.083 0.000 0.770 11 P CB 0.721 32.378 31.700 -0.072 0.000 1.206 12 A N -0.352 122.453 122.820 -0.025 0.000 2.445 12 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 12 A C 1.097 178.677 177.584 -0.008 0.000 1.075 12 A CA 0.427 52.458 52.037 -0.010 0.000 0.777 12 A CB -1.423 17.575 19.000 -0.004 0.000 1.013 12 A HN 0.819 nan 8.150 nan 0.000 0.493 13 A N 0.416 123.238 122.820 0.004 0.000 2.799 13 A HA -0.003 4.317 4.320 -0.000 0.000 0.287 13 A C 1.386 178.972 177.584 0.003 0.000 1.484 13 A CA 1.572 53.615 52.037 0.010 0.000 0.813 13 A CB -1.776 17.232 19.000 0.015 0.000 1.009 13 A HN 2.445 nan 8.150 nan 0.000 0.545 14 A N -1.723 121.091 122.820 -0.009 0.000 2.178 14 A HA 0.493 4.813 4.320 -0.000 0.000 0.211 14 A C 2.499 180.075 177.584 -0.012 0.000 1.157 14 A CA 1.716 53.741 52.037 -0.020 0.000 0.780 14 A CB -0.478 18.493 19.000 -0.048 0.000 0.828 14 A HN 2.718 nan 8.150 nan 0.000 0.476 15 G N -0.343 108.455 108.800 -0.004 0.000 2.232 15 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.226 15 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.226 15 G C 1.086 175.981 174.900 -0.009 0.000 0.996 15 G CA 0.605 45.701 45.100 -0.006 0.000 0.626 15 G HN 0.470 nan 8.290 nan 0.000 0.509 16 K N 1.022 121.421 120.400 -0.001 0.000 2.054 16 K HA -0.352 3.967 4.320 -0.000 0.000 0.227 16 K C 2.823 179.438 176.600 0.025 0.000 1.019 16 K CA 3.050 59.347 56.287 0.017 0.000 0.978 16 K CB -0.930 31.592 32.500 0.036 0.000 0.782 16 K HN 0.963 nan 8.250 nan 0.000 0.454 17 S N 0.428 116.159 115.700 0.052 0.000 2.370 17 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 17 S C 2.128 176.595 174.600 -0.222 0.000 1.033 17 S CA 2.000 60.215 58.200 0.026 0.000 1.011 17 S CB -0.717 62.581 63.200 0.163 0.000 0.852 17 S HN 0.334 nan 8.310 nan 0.000 0.457 18 T N 3.253 117.732 114.554 -0.125 0.000 2.701 18 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 18 T C 1.816 176.422 174.700 -0.156 0.000 1.040 18 T CA 1.450 63.462 62.100 -0.146 0.000 1.147 18 T CB -0.396 68.427 68.868 -0.075 0.000 0.865 18 T HN 0.313 nan 8.240 nan 0.000 0.426 19 I N 2.108 122.619 120.570 -0.098 0.000 2.118 19 I HA -0.202 3.968 4.170 -0.000 0.000 0.241 19 I C 2.962 179.021 176.117 -0.095 0.000 1.070 19 I CA 1.556 62.812 61.300 -0.073 0.000 1.327 19 I CB -1.784 36.195 38.000 -0.036 0.000 1.034 19 I HN 0.201 nan 8.210 nan 0.000 0.405 20 A N 0.330 123.084 122.820 -0.109 0.000 2.024 20 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 20 A C 2.464 179.921 177.584 -0.211 0.000 1.164 20 A CA 1.911 53.904 52.037 -0.073 0.000 0.643 20 A CB -0.559 18.512 19.000 0.118 0.000 0.806 20 A HN 0.441 nan 8.150 nan 0.000 0.451 21 K N -0.611 119.509 120.400 -0.467 0.000 2.031 21 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 21 K C 2.350 178.852 176.600 -0.163 0.000 1.049 21 K CA 0.909 56.945 56.287 -0.418 0.000 0.939 21 K CB -0.150 32.055 32.500 -0.491 0.000 0.717 21 K HN 0.402 nan 8.250 nan 0.000 0.438 22 R N 0.276 120.696 120.500 -0.133 0.000 2.083 22 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 22 R C 2.295 178.568 176.300 -0.046 0.000 1.137 22 R CA 1.541 57.598 56.100 -0.072 0.000 0.951 22 R CB -0.634 29.630 30.300 -0.060 0.000 0.851 22 R HN 0.074 nan 8.270 nan 0.000 0.434 23 V N 1.341 121.230 119.914 -0.041 0.000 2.252 23 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 23 V C 2.570 178.660 176.094 -0.007 0.000 1.056 23 V CA 2.103 64.393 62.300 -0.017 0.000 1.022 23 V CB -0.858 30.962 31.823 -0.005 0.000 0.641 23 V HN 0.436 nan 8.190 nan 0.000 0.445 24 A N -0.842 121.977 122.820 -0.000 0.000 1.908 24 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 24 A C 2.559 180.142 177.584 -0.001 0.000 1.181 24 A CA 2.429 54.475 52.037 0.015 0.000 0.627 24 A CB -0.868 18.168 19.000 0.059 0.000 0.818 24 A HN 0.504 nan 8.150 nan 0.000 0.445 25 S N -0.652 115.041 115.700 -0.011 0.000 2.353 25 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 25 S C 1.956 176.549 174.600 -0.012 0.000 1.035 25 S CA 1.594 59.787 58.200 -0.012 0.000 1.025 25 S CB -0.420 62.768 63.200 -0.019 0.000 0.902 25 S HN 0.577 nan 8.310 nan 0.000 0.440 26 E N 0.291 120.483 120.200 -0.013 0.000 2.160 26 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 26 E C 1.323 177.918 176.600 -0.008 0.000 0.991 26 E CA 0.823 57.217 56.400 -0.010 0.000 0.810 26 E CB -0.195 29.499 29.700 -0.010 0.000 0.742 26 E HN 0.406 nan 8.360 nan 0.000 0.466 27 L N 0.141 121.360 121.223 -0.008 0.000 2.667 27 L HA 0.150 4.490 4.340 -0.000 0.000 0.232 27 L C 0.421 177.285 176.870 -0.011 0.000 1.138 27 L CA 0.054 54.889 54.840 -0.007 0.000 0.921 27 L CB -0.183 41.874 42.059 -0.004 0.000 1.180 27 L HN -0.191 nan 8.230 nan 0.000 0.487 28 S N 0.150 115.843 115.700 -0.012 0.000 3.631 28 S HA -0.216 4.253 4.470 -0.000 0.000 0.366 28 S C 0.443 175.028 174.600 -0.025 0.000 0.993 28 S CA 0.896 59.086 58.200 -0.017 0.000 1.167 28 S CB -1.195 61.995 63.200 -0.016 0.000 0.909 28 S HN 0.429 nan 8.310 nan 0.000 0.478 29 M N -0.061 119.525 119.600 -0.024 0.000 2.852 29 M HA 0.642 5.122 4.480 -0.000 0.000 0.301 29 M C 0.032 176.301 176.300 -0.052 0.000 1.229 29 M CA -0.736 54.543 55.300 -0.035 0.000 0.832 29 M CB 1.271 33.860 32.600 -0.018 0.000 1.726 29 M HN 0.145 nan 8.290 nan 0.000 0.497 30 I N 0.570 121.086 120.570 -0.089 0.000 2.412 30 I HA 0.257 4.427 4.170 -0.000 0.000 0.296 30 I C -1.208 174.880 176.117 -0.047 0.000 0.987 30 I CA -0.781 60.420 61.300 -0.164 0.000 1.180 30 I CB 1.290 39.066 38.000 -0.373 0.000 1.340 30 I HN 0.510 nan 8.210 nan 0.000 0.455 31 Y N 7.106 127.341 120.300 -0.107 0.000 2.350 31 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 31 Y C -1.064 174.896 175.900 0.100 0.000 1.006 31 Y CA -0.746 57.357 58.100 0.004 0.000 1.166 31 Y CB 1.019 39.503 38.460 0.040 0.000 1.168 31 Y HN 0.241 nan 8.280 nan 0.000 0.502 32 V N 6.844 126.571 119.914 -0.311 0.000 2.378 32 V HA 0.177 4.297 4.120 -0.000 0.000 0.288 32 V C -0.828 174.987 176.094 -0.465 0.000 1.016 32 V CA -0.791 61.301 62.300 -0.347 0.000 0.840 32 V CB 1.346 33.106 31.823 -0.105 0.000 0.994 32 V HN 0.782 nan 8.190 nan 0.000 0.431 33 D N 3.535 123.565 120.400 -0.617 0.000 2.428 33 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 33 D C 1.412 177.645 176.300 -0.112 0.000 1.123 33 D CA 0.081 53.920 54.000 -0.268 0.000 0.869 33 D CB 1.637 42.337 40.800 -0.166 0.000 1.032 33 D HN 0.652 nan 8.370 nan 0.000 0.506 34 T N 0.061 114.600 114.554 -0.026 0.000 2.995 34 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 34 T C 1.979 176.741 174.700 0.103 0.000 1.091 34 T CA 0.671 62.779 62.100 0.013 0.000 1.128 34 T CB -0.190 68.728 68.868 0.082 0.000 0.891 34 T HN 0.306 nan 8.240 nan 0.000 0.492 35 G N 1.438 110.317 108.800 0.131 0.000 2.442 35 G HA2 0.004 3.964 3.960 -0.000 0.000 0.219 35 G HA3 0.004 3.964 3.960 -0.000 0.000 0.219 35 G C 1.885 176.859 174.900 0.123 0.000 1.141 35 G CA 0.726 45.932 45.100 0.177 0.000 0.763 35 G HN 0.722 nan 8.290 nan 0.000 0.554 36 A N 0.605 123.449 122.820 0.040 0.000 1.940 36 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 36 A C 2.460 180.027 177.584 -0.028 0.000 1.176 36 A CA 1.833 53.868 52.037 -0.003 0.000 0.631 36 A CB -0.341 18.625 19.000 -0.056 0.000 0.814 36 A HN 0.418 nan 8.150 nan 0.000 0.446 37 M N -2.172 117.377 119.600 -0.085 0.000 2.067 37 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 37 M C 2.180 178.382 176.300 -0.165 0.000 1.069 37 M CA 1.740 56.935 55.300 -0.174 0.000 1.117 37 M CB -0.625 31.781 32.600 -0.324 0.000 1.334 37 M HN 0.535 nan 8.290 nan 0.000 0.407 38 Y N 0.036 120.364 120.300 0.046 0.000 2.224 38 Y HA -0.162 4.388 4.550 0.000 0.000 0.289 38 Y C 2.554 178.499 175.900 0.075 0.000 1.146 38 Y CA 1.233 59.366 58.100 0.055 0.000 1.182 38 Y CB -0.336 38.140 38.460 0.027 0.000 0.983 38 Y HN 0.130 nan 8.280 nan 0.000 0.524 39 R N -0.221 120.396 120.500 0.195 0.000 2.075 39 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 39 R C 2.546 178.956 176.300 0.183 0.000 1.126 39 R CA 1.068 57.272 56.100 0.172 0.000 0.963 39 R CB -0.551 29.825 30.300 0.127 0.000 0.858 39 R HN 0.320 nan 8.270 nan 0.000 0.435 40 A N 1.017 123.909 122.820 0.120 0.000 1.902 40 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 40 A C 1.952 179.673 177.584 0.229 0.000 1.181 40 A CA 1.163 53.279 52.037 0.132 0.000 0.623 40 A CB -0.375 18.648 19.000 0.038 0.000 0.818 40 A HN 0.095 nan 8.150 nan 0.000 0.443 41 L N -0.037 121.298 121.223 0.185 0.000 2.131 41 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 41 L C 2.607 179.633 176.870 0.259 0.000 1.092 41 L CA 2.268 57.229 54.840 0.203 0.000 0.759 41 L CB -1.633 40.532 42.059 0.176 0.000 0.903 41 L HN 0.384 nan 8.230 nan 0.000 0.435 42 T N -1.902 112.809 114.554 0.263 0.000 2.821 42 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 42 T C 1.754 176.671 174.700 0.362 0.000 1.046 42 T CA 1.214 63.489 62.100 0.291 0.000 1.139 42 T CB -0.377 68.638 68.868 0.243 0.000 0.871 42 T HN 0.304 nan 8.240 nan 0.000 0.454 43 Y N 2.368 122.785 120.300 0.196 0.000 2.181 43 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 43 Y C 2.396 178.380 175.900 0.140 0.000 1.146 43 Y CA 1.664 59.862 58.100 0.164 0.000 1.164 43 Y CB -0.182 38.371 38.460 0.155 0.000 0.982 43 Y HN -0.037 nan 8.280 nan 0.000 0.515 44 K N -0.246 120.273 120.400 0.198 0.000 2.097 44 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 44 K C 2.082 178.706 176.600 0.040 0.000 1.050 44 K CA 1.813 58.144 56.287 0.073 0.000 0.938 44 K CB -1.173 31.410 32.500 0.139 0.000 0.718 44 K HN 0.546 nan 8.250 nan 0.000 0.442 45 Y N 0.681 120.981 120.300 -0.000 0.000 2.128 45 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 45 Y C 1.550 177.392 175.900 -0.095 0.000 1.154 45 Y CA 1.928 60.017 58.100 -0.019 0.000 1.149 45 Y CB -0.264 38.272 38.460 0.126 0.000 0.976 45 Y HN 0.035 nan 8.280 nan 0.000 0.505 46 L N 0.568 121.712 121.223 -0.132 0.000 2.056 46 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 46 L C 2.684 179.365 176.870 -0.316 0.000 1.078 46 L CA 1.915 56.563 54.840 -0.320 0.000 0.749 46 L CB -0.599 41.359 42.059 -0.167 0.000 0.901 46 L HN 0.198 nan 8.230 nan 0.000 0.433 47 K N 0.853 121.072 120.400 -0.303 0.000 2.147 47 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 47 K C 1.492 177.962 176.600 -0.216 0.000 1.049 47 K CA 1.107 57.227 56.287 -0.279 0.000 0.936 47 K CB -0.013 32.302 32.500 -0.307 0.000 0.722 47 K HN 0.301 nan 8.250 nan 0.000 0.446 48 L N 2.109 123.202 121.223 -0.216 0.000 2.779 48 L HA 0.086 4.426 4.340 -0.000 0.000 0.239 48 L C -0.351 176.367 176.870 -0.253 0.000 1.245 48 L CA -0.270 54.451 54.840 -0.198 0.000 1.064 48 L CB -0.523 41.439 42.059 -0.162 0.000 1.350 48 L HN 0.277 nan 8.230 nan 0.000 0.455 49 N N 1.632 120.164 118.700 -0.280 0.000 2.740 49 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 49 N C -0.242 175.032 175.510 -0.394 0.000 1.062 49 N CA 0.722 53.602 53.050 -0.284 0.000 0.704 49 N CB -0.815 37.557 38.487 -0.191 0.000 0.968 49 N HN 0.468 nan 8.380 nan 0.000 0.547 50 K N -1.557 118.428 120.400 -0.691 0.000 3.451 50 K HA -0.225 4.095 4.320 -0.000 0.000 0.273 50 K C 0.340 176.622 176.600 -0.530 0.000 0.944 50 K CA 1.196 56.780 56.287 -1.171 0.000 0.734 50 K CB -1.712 30.291 32.500 -0.828 0.000 1.437 50 K HN 0.515 nan 8.250 nan 0.000 0.454 51 T N 0.070 114.381 114.554 -0.405 0.000 2.946 51 T HA -0.022 4.328 4.350 -0.000 0.000 0.311 51 T C 1.211 175.731 174.700 -0.300 0.000 1.063 51 T CA 0.086 62.027 62.100 -0.264 0.000 1.139 51 T CB 0.631 69.342 68.868 -0.262 0.000 0.994 51 T HN 0.262 nan 8.240 nan 0.000 0.547 52 E N 1.949 122.030 120.200 -0.198 0.000 2.474 52 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 52 E C 0.055 176.518 176.600 -0.227 0.000 1.039 52 E CA 0.074 56.401 56.400 -0.122 0.000 0.881 52 E CB 0.254 30.012 29.700 0.097 0.000 0.970 52 E HN 0.630 nan 8.360 nan 0.000 0.486 53 D N 0.086 120.315 120.400 -0.286 0.000 2.563 53 D HA 0.039 4.679 4.640 -0.000 0.000 0.222 53 D C 0.421 176.589 176.300 -0.219 0.000 1.145 53 D CA -0.357 53.549 54.000 -0.157 0.000 1.001 53 D CB -0.524 40.214 40.800 -0.104 0.000 1.049 53 D HN -0.094 nan 8.370 nan 0.000 0.515 54 F N 1.265 121.235 119.950 0.033 0.000 2.293 54 F HA -0.023 4.504 4.527 0.000 0.000 0.300 54 F C 2.457 178.242 175.800 -0.026 0.000 1.086 54 F CA 0.687 58.692 58.000 0.008 0.000 1.375 54 F CB -0.255 38.740 39.000 -0.007 0.000 1.045 54 F HN 0.395 nan 8.300 nan 0.000 0.516 55 A N -0.008 122.885 122.820 0.123 0.000 1.898 55 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 55 A C 2.300 179.882 177.584 -0.004 0.000 1.181 55 A CA 1.618 53.688 52.037 0.055 0.000 0.620 55 A CB -0.602 18.428 19.000 0.050 0.000 0.819 55 A HN 0.310 nan 8.150 nan 0.000 0.442 56 K N -0.313 120.075 120.400 -0.020 0.000 2.057 56 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 56 K C 2.020 178.578 176.600 -0.070 0.000 1.050 56 K CA 1.319 57.579 56.287 -0.045 0.000 0.935 56 K CB -0.306 32.164 32.500 -0.051 0.000 0.715 56 K HN 0.466 nan 8.250 nan 0.000 0.439 57 L N 0.911 122.086 121.223 -0.079 0.000 1.990 57 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 57 L C 2.135 178.921 176.870 -0.140 0.000 1.072 57 L CA 1.366 56.155 54.840 -0.085 0.000 0.755 57 L CB -0.295 41.732 42.059 -0.053 0.000 0.889 57 L HN -0.001 nan 8.230 nan 0.000 0.432 58 V N 0.193 119.994 119.914 -0.187 0.000 2.427 58 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 58 V C 2.330 178.182 176.094 -0.403 0.000 1.051 58 V CA 2.111 64.131 62.300 -0.467 0.000 1.048 58 V CB -0.632 30.917 31.823 -0.457 0.000 0.666 58 V HN 0.654 nan 8.190 nan 0.000 0.456 59 D N -0.217 120.073 120.400 -0.183 0.000 2.144 59 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 59 D C 1.558 177.812 176.300 -0.077 0.000 0.978 59 D CA 1.047 54.989 54.000 -0.096 0.000 0.833 59 D CB 0.113 40.887 40.800 -0.043 0.000 0.961 59 D HN 0.498 nan 8.370 nan 0.000 0.470 60 Q N 0.029 119.779 119.800 -0.083 0.000 2.296 60 Q HA 0.165 4.505 4.340 -0.000 0.000 0.273 60 Q C -0.798 175.170 176.000 -0.052 0.000 0.900 60 Q CA -0.009 55.763 55.803 -0.052 0.000 0.993 60 Q CB 1.098 29.810 28.738 -0.043 0.000 1.132 60 Q HN -0.038 nan 8.270 nan 0.000 0.439 61 T N 0.308 114.813 114.554 -0.082 0.000 2.912 61 T HA 0.401 4.751 4.350 -0.000 0.000 0.299 61 T C -0.546 174.183 174.700 0.048 0.000 1.052 61 T CA -0.674 61.396 62.100 -0.050 0.000 0.996 61 T CB 1.765 70.549 68.868 -0.139 0.000 1.070 61 T HN 0.223 nan 8.240 nan 0.000 0.465 62 T N 1.321 115.939 114.554 0.105 0.000 2.829 62 T HA 0.815 5.165 4.350 -0.000 0.000 0.280 62 T C -0.880 173.923 174.700 0.171 0.000 0.999 62 T CA -0.858 61.340 62.100 0.165 0.000 0.983 62 T CB 1.163 70.087 68.868 0.093 0.000 0.968 62 T HN 0.527 nan 8.240 nan 0.000 0.446 63 L N 2.375 123.713 121.223 0.192 0.000 2.505 63 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 63 L C -1.887 174.981 176.870 -0.002 0.000 0.954 63 L CA -0.584 54.320 54.840 0.106 0.000 0.852 63 L CB 1.935 44.110 42.059 0.194 0.000 1.282 63 L HN 0.752 nan 8.230 nan 0.000 0.403 64 D N 3.987 124.366 120.400 -0.035 0.000 2.671 64 D HA 0.512 5.152 4.640 -0.000 0.000 0.232 64 D C -1.159 175.075 176.300 -0.110 0.000 1.114 64 D CA -0.270 53.689 54.000 -0.068 0.000 0.858 64 D CB 3.076 43.847 40.800 -0.049 0.000 1.544 64 D HN 0.197 nan 8.370 nan 0.000 0.471 65 L N 1.496 122.642 121.223 -0.128 0.000 2.307 65 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 65 L C 0.520 177.243 176.870 -0.245 0.000 1.023 65 L CA -0.215 54.493 54.840 -0.221 0.000 0.810 65 L CB 1.399 43.347 42.059 -0.186 0.000 1.231 65 L HN 0.526 nan 8.230 nan 0.000 0.423 66 T N -0.003 114.304 114.554 -0.411 0.000 2.901 66 T HA 0.728 5.078 4.350 -0.000 0.000 0.293 66 T C -1.073 173.251 174.700 -0.626 0.000 1.084 66 T CA -0.653 61.266 62.100 -0.302 0.000 1.008 66 T CB 1.442 70.233 68.868 -0.129 0.000 1.170 66 T HN 0.170 nan 8.240 nan 0.000 0.509 67 Y N 0.264 120.545 120.300 -0.032 0.000 2.425 67 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 67 Y C 0.859 176.753 175.900 -0.011 0.000 0.969 67 Y CA -1.177 56.912 58.100 -0.017 0.000 1.052 67 Y CB 2.023 40.478 38.460 -0.009 0.000 1.215 67 Y HN 0.624 nan 8.280 nan 0.000 0.451 68 K N 0.718 121.178 120.400 0.101 0.000 2.731 68 K HA 0.507 4.827 4.320 -0.000 0.000 0.284 68 K C 1.102 177.747 176.600 0.074 0.000 1.027 68 K CA 0.184 56.508 56.287 0.060 0.000 1.040 68 K CB 0.266 32.783 32.500 0.028 0.000 1.334 68 K HN 0.785 nan 8.250 nan 0.000 0.498 69 A N 1.393 124.240 122.820 0.045 0.000 1.855 69 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 69 A C 1.436 179.045 177.584 0.042 0.000 1.191 69 A CA 2.257 54.316 52.037 0.037 0.000 0.613 69 A CB -0.991 18.023 19.000 0.023 0.000 0.829 69 A HN 0.835 nan 8.150 nan 0.000 0.442 70 D N -1.221 119.205 120.400 0.043 0.000 2.371 70 D HA 0.006 4.646 4.640 -0.000 0.000 0.234 70 D C 0.382 176.725 176.300 0.071 0.000 1.049 70 D CA 0.555 54.581 54.000 0.043 0.000 0.907 70 D CB -0.013 40.807 40.800 0.033 0.000 0.891 70 D HN 0.255 nan 8.370 nan 0.000 0.531 71 K N -1.539 118.922 120.400 0.102 0.000 3.407 71 K HA -0.115 4.205 4.320 -0.000 0.000 0.312 71 K C 0.750 177.519 176.600 0.282 0.000 1.302 71 K CA 0.918 57.305 56.287 0.167 0.000 0.931 71 K CB -2.427 30.131 32.500 0.095 0.000 1.257 71 K HN 0.467 nan 8.250 nan 0.000 0.454 72 G N 1.426 110.342 108.800 0.192 0.000 2.441 72 G HA2 0.174 4.134 3.960 -0.000 0.000 0.243 72 G HA3 0.174 4.134 3.960 -0.000 0.000 0.243 72 G C -0.096 174.882 174.900 0.130 0.000 1.281 72 G CA -0.237 44.973 45.100 0.183 0.000 0.854 72 G HN 0.262 nan 8.290 nan 0.000 0.560 73 Q N 0.169 120.018 119.800 0.082 0.000 2.314 73 Q HA 0.344 4.684 4.340 -0.000 0.000 0.258 73 Q C -0.744 175.083 176.000 -0.288 0.000 0.954 73 Q CA -0.311 55.297 55.803 -0.323 0.000 0.890 73 Q CB 0.554 29.124 28.738 -0.280 0.000 1.210 73 Q HN 0.493 nan 8.270 nan 0.000 0.410 74 C N 3.520 122.575 119.300 -0.407 0.000 2.455 74 C HA 0.577 5.037 4.460 -0.000 0.000 0.320 74 C C -0.563 174.256 174.990 -0.284 0.000 1.226 74 C CA -0.871 57.981 59.018 -0.276 0.000 1.569 74 C CB 1.242 28.852 27.740 -0.217 0.000 2.200 74 C HN 0.635 nan 8.230 nan 0.000 0.491 75 V N 5.153 124.928 119.914 -0.233 0.000 2.347 75 V HA 0.411 4.531 4.120 -0.000 0.000 0.280 75 V C -0.222 175.772 176.094 -0.167 0.000 1.021 75 V CA -0.250 61.932 62.300 -0.197 0.000 0.847 75 V CB 0.972 32.688 31.823 -0.177 0.000 0.990 75 V HN 0.638 nan 8.190 nan 0.000 0.444 76 I N 6.306 126.802 120.570 -0.124 0.000 2.306 76 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 76 I C -0.376 175.720 176.117 -0.034 0.000 1.036 76 I CA -0.490 60.761 61.300 -0.082 0.000 1.221 76 I CB 1.146 39.106 38.000 -0.065 0.000 1.385 76 I HN 0.440 nan 8.210 nan 0.000 0.472 77 L N 7.085 128.299 121.223 -0.014 0.000 2.287 77 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 77 L C 0.033 176.943 176.870 0.066 0.000 1.022 77 L CA 0.358 55.227 54.840 0.047 0.000 0.814 77 L CB 0.472 42.578 42.059 0.079 0.000 1.217 77 L HN 0.476 nan 8.230 nan 0.000 0.420 78 D N 4.313 124.755 120.400 0.069 0.000 2.686 78 D HA -0.305 4.335 4.640 -0.000 0.000 0.235 78 D C 0.425 176.754 176.300 0.049 0.000 1.160 78 D CA 1.368 55.404 54.000 0.061 0.000 0.645 78 D CB -1.008 39.834 40.800 0.069 0.000 1.039 78 D HN 0.998 nan 8.370 nan 0.000 0.423 79 N N -1.139 117.580 118.700 0.033 0.000 2.753 79 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 79 N C -0.558 174.963 175.510 0.019 0.000 1.097 79 N CA 1.123 54.185 53.050 0.020 0.000 0.786 79 N CB -0.309 38.191 38.487 0.022 0.000 1.137 79 N HN 0.519 nan 8.380 nan 0.000 0.566 80 E N 0.601 120.815 120.200 0.023 0.000 2.212 80 E HA 0.180 4.530 4.350 -0.000 0.000 0.268 80 E C -1.038 175.536 176.600 -0.045 0.000 0.902 80 E CA -0.733 55.680 56.400 0.022 0.000 0.779 80 E CB 1.337 31.088 29.700 0.086 0.000 1.172 80 E HN 0.060 nan 8.360 nan 0.000 0.409 81 D N 2.921 123.269 120.400 -0.086 0.000 2.352 81 D HA 0.039 4.679 4.640 -0.000 0.000 0.245 81 D C 0.436 176.510 176.300 -0.377 0.000 1.224 81 D CA -0.215 53.672 54.000 -0.188 0.000 0.879 81 D CB 1.112 41.811 40.800 -0.167 0.000 1.057 81 D HN 0.295 nan 8.370 nan 0.000 0.491 82 V N 1.507 121.153 119.914 -0.447 0.000 3.376 82 V HA 0.085 4.205 4.120 -0.000 0.000 0.313 82 V C 1.666 177.273 176.094 -0.811 0.000 1.393 82 V CA 0.027 61.849 62.300 -0.797 0.000 1.125 82 V CB -0.358 31.122 31.823 -0.572 0.000 1.037 82 V HN 0.379 nan 8.190 nan 0.000 0.440 83 T N 1.455 115.671 114.554 -0.564 0.000 2.680 83 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 83 T C 1.198 175.683 174.700 -0.358 0.000 1.033 83 T CA 2.583 64.457 62.100 -0.376 0.000 1.152 83 T CB -0.397 68.306 68.868 -0.276 0.000 0.859 83 T HN 0.593 nan 8.240 nan 0.000 0.452 84 D N 0.101 120.186 120.400 -0.525 0.000 2.328 84 D HA 0.148 4.788 4.640 -0.000 0.000 0.226 84 D C 0.499 176.842 176.300 0.073 0.000 1.066 84 D CA 0.180 54.046 54.000 -0.224 0.000 0.861 84 D CB -0.234 40.507 40.800 -0.099 0.000 0.912 84 D HN 0.544 nan 8.370 nan 0.000 0.521 85 F N -0.204 119.676 119.950 -0.116 0.000 2.735 85 F HA 0.270 4.797 4.527 -0.000 0.000 0.304 85 F C 1.325 177.092 175.800 -0.056 0.000 1.119 85 F CA -0.273 57.668 58.000 -0.097 0.000 1.280 85 F CB 0.562 39.418 39.000 -0.240 0.000 0.994 85 F HN -0.154 nan 8.300 nan 0.000 0.520 86 L N 1.029 122.306 121.223 0.090 0.000 2.640 86 L HA 0.291 4.631 4.340 -0.000 0.000 0.230 86 L C 0.547 177.483 176.870 0.110 0.000 1.123 86 L CA 0.127 55.021 54.840 0.090 0.000 0.900 86 L CB -0.037 42.032 42.059 0.016 0.000 1.146 86 L HN 0.172 nan 8.230 nan 0.000 0.484 87 R N -2.281 118.285 120.500 0.109 0.000 2.795 87 R HA 0.379 4.719 4.340 -0.000 0.000 0.268 87 R C -0.564 175.790 176.300 0.090 0.000 1.041 87 R CA -0.931 55.224 56.100 0.093 0.000 0.927 87 R CB 0.427 30.768 30.300 0.068 0.000 1.235 87 R HN -0.105 nan 8.270 nan 0.000 0.463 88 N N -0.061 118.682 118.700 0.073 0.000 2.721 88 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 88 N C -1.252 174.301 175.510 0.072 0.000 1.072 88 N CA 1.566 54.654 53.050 0.063 0.000 0.710 88 N CB -1.262 37.256 38.487 0.053 0.000 0.993 88 N HN 0.869 nan 8.380 nan 0.000 0.547 89 N N -3.088 115.665 118.700 0.089 0.000 3.449 89 N HA 0.239 4.979 4.740 -0.000 0.000 0.312 89 N C -0.813 174.768 175.510 0.119 0.000 1.582 89 N CA -0.900 52.209 53.050 0.098 0.000 0.850 89 N CB 0.531 39.087 38.487 0.115 0.000 1.822 89 N HN -0.315 nan 8.380 nan 0.000 0.577 90 D N 0.185 120.669 120.400 0.139 0.000 2.309 90 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 90 D C 1.853 178.321 176.300 0.281 0.000 0.968 90 D CA 0.631 54.752 54.000 0.202 0.000 0.882 90 D CB -0.078 40.837 40.800 0.192 0.000 0.918 90 D HN 0.293 nan 8.370 nan 0.000 0.503 91 V N 0.838 120.894 119.914 0.236 0.000 2.332 91 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 91 V C 2.451 178.669 176.094 0.206 0.000 1.055 91 V CA 1.912 64.365 62.300 0.255 0.000 1.038 91 V CB -0.807 31.165 31.823 0.249 0.000 0.651 91 V HN 0.238 nan 8.190 nan 0.000 0.450 92 T N -0.555 114.085 114.554 0.144 0.000 2.759 92 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 92 T C 1.791 176.515 174.700 0.041 0.000 1.042 92 T CA 1.234 63.386 62.100 0.086 0.000 1.140 92 T CB -0.261 68.644 68.868 0.063 0.000 0.864 92 T HN 0.455 nan 8.240 nan 0.000 0.455 93 Q N 0.154 119.972 119.800 0.030 0.000 2.435 93 Q HA 0.024 4.364 4.340 -0.000 0.000 0.207 93 Q C 1.257 177.073 176.000 -0.307 0.000 0.956 93 Q CA 0.897 56.620 55.803 -0.134 0.000 0.917 93 Q CB 0.009 28.645 28.738 -0.171 0.000 0.997 93 Q HN 0.709 nan 8.270 nan 0.000 0.497 94 H N -1.320 117.782 119.070 0.053 0.000 3.241 94 H HA 0.142 4.698 4.556 0.000 0.000 0.260 94 H C 1.853 177.190 175.328 0.015 0.000 1.084 94 H CA 0.052 56.141 56.048 0.068 0.000 1.203 94 H CB 0.691 30.585 29.762 0.220 0.000 1.524 94 H HN -0.005 nan 8.280 nan 0.000 0.521 95 V N 0.931 120.915 119.914 0.116 0.000 2.332 95 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 95 V C 2.056 178.130 176.094 -0.034 0.000 1.055 95 V CA 2.177 64.516 62.300 0.065 0.000 1.038 95 V CB -0.307 31.575 31.823 0.097 0.000 0.651 95 V HN 0.254 nan 8.190 nan 0.000 0.450 96 S N -1.010 114.637 115.700 -0.087 0.000 2.370 96 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 96 S C 1.723 176.197 174.600 -0.209 0.000 1.033 96 S CA 2.094 60.203 58.200 -0.152 0.000 1.011 96 S CB -0.569 62.483 63.200 -0.247 0.000 0.852 96 S HN 0.844 nan 8.310 nan 0.000 0.457 97 Y N 2.301 122.360 120.300 -0.402 0.000 2.145 97 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 97 Y C 2.234 177.966 175.900 -0.281 0.000 1.145 97 Y CA 1.119 59.024 58.100 -0.326 0.000 1.148 97 Y CB -0.659 37.656 38.460 -0.242 0.000 0.981 97 Y HN 0.031 nan 8.280 nan 0.000 0.507 98 V N 0.379 120.074 119.914 -0.365 0.000 2.343 98 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 98 V C 2.609 178.451 176.094 -0.419 0.000 1.051 98 V CA 1.756 63.738 62.300 -0.529 0.000 1.036 98 V CB -1.561 30.102 31.823 -0.266 0.000 0.654 98 V HN 0.544 nan 8.190 nan 0.000 0.451 99 A N 0.547 123.219 122.820 -0.245 0.000 2.121 99 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 99 A C 2.390 179.794 177.584 -0.300 0.000 1.154 99 A CA 1.635 53.503 52.037 -0.281 0.000 0.679 99 A CB -0.504 18.213 19.000 -0.471 0.000 0.795 99 A HN 0.685 nan 8.150 nan 0.000 0.458 100 S N -1.269 114.257 115.700 -0.289 0.000 2.562 100 S HA 0.126 4.596 4.470 -0.000 0.000 0.221 100 S C 0.591 175.016 174.600 -0.291 0.000 0.975 100 S CA 0.080 58.149 58.200 -0.218 0.000 0.918 100 S CB -0.110 63.046 63.200 -0.072 0.000 0.772 100 S HN 0.250 nan 8.310 nan 0.000 0.531 101 K N 2.672 122.801 120.400 -0.452 0.000 2.297 101 K HA 0.267 4.587 4.320 -0.000 0.000 0.286 101 K C 1.116 177.587 176.600 -0.215 0.000 1.053 101 K CA -0.376 55.635 56.287 -0.460 0.000 0.940 101 K CB 0.778 32.684 32.500 -0.991 0.000 1.019 101 K HN 0.083 nan 8.250 nan 0.000 0.475 102 E N 4.667 124.795 120.200 -0.119 0.000 2.070 102 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 102 E C -1.119 175.493 176.600 0.019 0.000 1.004 102 E CA 1.911 58.291 56.400 -0.033 0.000 0.805 102 E CB -0.616 29.077 29.700 -0.011 0.000 0.744 102 E HN 0.419 nan 8.360 nan 0.000 0.451 103 P HA -0.099 nan 4.420 nan 0.000 0.217 103 P C 1.747 179.117 177.300 0.116 0.000 1.150 103 P CA 0.956 64.105 63.100 0.083 0.000 0.832 103 P CB 0.034 31.799 31.700 0.109 0.000 0.787 104 V N -0.044 119.920 119.914 0.085 0.000 2.323 104 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 104 V C 2.474 178.724 176.094 0.261 0.000 1.041 104 V CA 1.711 64.105 62.300 0.156 0.000 1.025 104 V CB -0.874 30.994 31.823 0.075 0.000 0.656 104 V HN 0.064 nan 8.190 nan 0.000 0.451 105 R N -0.051 120.575 120.500 0.209 0.000 2.092 105 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 105 R C 2.535 178.943 176.300 0.181 0.000 1.119 105 R CA 1.614 57.866 56.100 0.253 0.000 0.970 105 R CB -0.528 29.843 30.300 0.117 0.000 0.864 105 R HN 0.450 nan 8.270 nan 0.000 0.440 106 S N 0.890 116.675 115.700 0.143 0.000 2.368 106 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 106 S C 1.512 176.201 174.600 0.148 0.000 1.030 106 S CA 1.106 59.378 58.200 0.120 0.000 0.999 106 S CB -0.298 62.965 63.200 0.105 0.000 0.844 106 S HN 0.265 nan 8.310 nan 0.000 0.459 107 F N 2.597 122.561 119.950 0.024 0.000 2.075 107 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 107 F C 2.344 178.125 175.800 -0.032 0.000 1.113 107 F CA 1.103 59.105 58.000 0.002 0.000 1.218 107 F CB -0.865 38.140 39.000 0.009 0.000 0.984 107 F HN 0.167 nan 8.300 nan 0.000 0.472 108 A N -0.183 122.634 122.820 -0.004 0.000 1.877 108 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 108 A C 2.328 179.814 177.584 -0.163 0.000 1.186 108 A CA 1.951 53.853 52.037 -0.225 0.000 0.620 108 A CB -1.400 17.360 19.000 -0.400 0.000 0.822 108 A HN 0.274 nan 8.150 nan 0.000 0.443 109 V N 0.329 120.228 119.914 -0.026 0.000 2.287 109 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 109 V C 2.562 178.623 176.094 -0.054 0.000 1.053 109 V CA 2.484 64.782 62.300 -0.005 0.000 1.027 109 V CB -0.684 31.166 31.823 0.045 0.000 0.646 109 V HN 0.711 nan 8.190 nan 0.000 0.447 110 K N 0.047 120.404 120.400 -0.072 0.000 2.063 110 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 110 K C 2.233 178.754 176.600 -0.132 0.000 1.048 110 K CA 1.561 57.797 56.287 -0.085 0.000 0.928 110 K CB -0.113 32.341 32.500 -0.076 0.000 0.713 110 K HN 0.353 nan 8.250 nan 0.000 0.442 111 K N 0.390 120.655 120.400 -0.225 0.000 2.097 111 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 111 K C 2.248 178.760 176.600 -0.147 0.000 1.050 111 K CA 1.519 57.668 56.287 -0.230 0.000 0.938 111 K CB -0.069 32.215 32.500 -0.359 0.000 0.718 111 K HN 0.384 nan 8.250 nan 0.000 0.442 112 Q N 0.797 120.520 119.800 -0.127 0.000 2.119 112 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 112 Q C 1.995 177.964 176.000 -0.052 0.000 0.972 112 Q CA 1.309 57.065 55.803 -0.079 0.000 0.847 112 Q CB -0.013 28.692 28.738 -0.055 0.000 0.903 112 Q HN 0.247 nan 8.270 nan 0.000 0.433 113 K N 0.860 121.232 120.400 -0.048 0.000 2.025 113 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 113 K C 1.958 178.536 176.600 -0.037 0.000 1.049 113 K CA 1.274 57.542 56.287 -0.033 0.000 0.933 113 K CB 0.012 32.496 32.500 -0.026 0.000 0.714 113 K HN 0.211 nan 8.250 nan 0.000 0.438 114 E N 0.663 120.833 120.200 -0.049 0.000 2.085 114 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 114 E C 1.838 178.415 176.600 -0.039 0.000 0.994 114 E CA 1.022 57.395 56.400 -0.044 0.000 0.801 114 E CB -0.059 29.607 29.700 -0.057 0.000 0.743 114 E HN 0.068 nan 8.360 nan 0.000 0.453 115 L N 0.050 121.247 121.223 -0.044 0.000 2.191 115 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 115 L C 2.007 178.857 176.870 -0.034 0.000 1.103 115 L CA 1.560 56.380 54.840 -0.034 0.000 0.769 115 L CB -0.364 41.678 42.059 -0.029 0.000 0.908 115 L HN 0.079 nan 8.230 nan 0.000 0.438 116 A N -1.642 121.159 122.820 -0.032 0.000 2.348 116 A HA 0.442 4.762 4.320 -0.000 0.000 0.224 116 A C 2.304 179.874 177.584 -0.023 0.000 1.227 116 A CA 0.605 52.626 52.037 -0.027 0.000 0.885 116 A CB -0.402 18.585 19.000 -0.020 0.000 0.933 116 A HN 0.238 nan 8.150 nan 0.000 0.506 117 A N 0.309 123.115 122.820 -0.023 0.000 1.948 117 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 117 A C 1.626 179.199 177.584 -0.018 0.000 1.177 117 A CA 1.969 53.994 52.037 -0.019 0.000 0.636 117 A CB -0.231 18.758 19.000 -0.019 0.000 0.815 117 A HN 0.366 nan 8.150 nan 0.000 0.449 118 E N -0.260 119.927 120.200 -0.021 0.000 2.444 118 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 118 E C 0.097 176.684 176.600 -0.022 0.000 1.041 118 E CA -0.043 56.344 56.400 -0.020 0.000 0.883 118 E CB -0.158 29.529 29.700 -0.023 0.000 1.024 118 E HN 0.511 nan 8.360 nan 0.000 0.470 119 K N -2.295 118.092 120.400 -0.021 0.000 1.550 119 K HA -0.258 4.062 4.320 -0.000 0.000 0.655 119 K C 0.888 177.471 176.600 -0.028 0.000 1.846 119 K CA 0.760 57.035 56.287 -0.020 0.000 1.076 119 K CB -1.478 31.014 32.500 -0.014 0.000 1.876 119 K HN 0.419 nan 8.250 nan 0.000 0.594 120 G N -0.648 108.138 108.800 -0.025 0.000 2.143 120 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.249 120 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.249 120 G C -0.140 174.736 174.900 -0.039 0.000 0.981 120 G CA 0.332 45.413 45.100 -0.032 0.000 0.665 120 G HN 0.312 nan 8.290 nan 0.000 0.528 121 I N 0.809 121.361 120.570 -0.030 0.000 2.412 121 I HA 0.490 4.660 4.170 -0.000 0.000 0.296 121 I C 0.369 176.488 176.117 0.003 0.000 0.987 121 I CA -1.202 60.081 61.300 -0.028 0.000 1.180 121 I CB 1.704 39.684 38.000 -0.033 0.000 1.340 121 I HN -0.138 nan 8.210 nan 0.000 0.455 122 V N 7.023 126.955 119.914 0.030 0.000 2.275 122 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 122 V C 0.175 176.326 176.094 0.096 0.000 1.028 122 V CA -0.393 61.949 62.300 0.070 0.000 0.810 122 V CB 1.159 33.043 31.823 0.101 0.000 1.043 122 V HN 0.672 nan 8.190 nan 0.000 0.453 123 M N 5.229 124.866 119.600 0.061 0.000 2.129 123 M HA 0.450 4.930 4.480 -0.000 0.000 0.348 123 M C -0.586 175.758 176.300 0.073 0.000 1.116 123 M CA -0.568 54.760 55.300 0.048 0.000 1.022 123 M CB 1.090 33.701 32.600 0.019 0.000 1.599 123 M HN 0.791 nan 8.290 nan 0.000 0.449 124 D N 3.235 123.693 120.400 0.095 0.000 2.268 124 D HA 0.903 5.543 4.640 -0.000 0.000 0.249 124 D C -0.005 176.343 176.300 0.080 0.000 1.008 124 D CA -0.344 53.717 54.000 0.101 0.000 0.939 124 D CB 1.773 42.666 40.800 0.155 0.000 1.170 124 D HN 0.753 nan 8.370 nan 0.000 0.468 125 G N -0.325 108.516 108.800 0.068 0.000 2.452 125 G HA2 0.129 4.089 3.960 -0.000 0.000 0.224 125 G HA3 0.129 4.089 3.960 -0.000 0.000 0.224 125 G C -0.136 174.787 174.900 0.039 0.000 1.208 125 G CA -0.605 44.538 45.100 0.071 0.000 0.946 125 G HN 0.331 nan 8.290 nan 0.000 0.481 126 R N -0.071 120.451 120.500 0.037 0.000 2.383 126 R HA 0.213 4.553 4.340 -0.000 0.000 0.205 126 R C 0.460 176.791 176.300 0.052 0.000 0.875 126 R CA 1.311 57.424 56.100 0.021 0.000 1.039 126 R CB 0.388 30.677 30.300 -0.018 0.000 1.267 126 R HN 0.640 nan 8.270 nan 0.000 0.635 127 D N 0.352 120.780 120.400 0.047 0.000 2.623 127 D HA 0.076 4.716 4.640 -0.000 0.000 0.252 127 D C 1.163 177.497 176.300 0.057 0.000 1.294 127 D CA -0.173 53.857 54.000 0.051 0.000 0.824 127 D CB 0.194 41.011 40.800 0.028 0.000 1.070 127 D HN -0.082 nan 8.370 nan 0.000 0.487 128 I N 1.066 121.675 120.570 0.065 0.000 2.233 128 I HA -0.022 4.148 4.170 -0.000 0.000 0.243 128 I C 2.488 178.636 176.117 0.051 0.000 1.093 128 I CA 1.461 62.795 61.300 0.057 0.000 1.380 128 I CB -1.406 36.629 38.000 0.058 0.000 1.067 128 I HN 0.229 nan 8.210 nan 0.000 0.413 129 G N 0.546 109.385 108.800 0.064 0.000 2.484 129 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 129 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 129 G C 1.640 176.562 174.900 0.037 0.000 1.130 129 G CA 1.343 46.475 45.100 0.054 0.000 0.784 129 G HN 0.510 nan 8.290 nan 0.000 0.543 130 T N -2.598 111.979 114.554 0.038 0.000 3.033 130 T HA 0.180 4.530 4.350 -0.000 0.000 0.248 130 T C 1.967 176.678 174.700 0.017 0.000 1.040 130 T CA 1.032 63.145 62.100 0.021 0.000 1.133 130 T CB 0.340 69.220 68.868 0.020 0.000 0.895 130 T HN -0.005 nan 8.240 nan 0.000 0.465 131 V N 0.459 120.388 119.914 0.024 0.000 2.996 131 V HA 0.179 4.299 4.120 -0.000 0.000 0.235 131 V C 2.627 178.735 176.094 0.023 0.000 1.205 131 V CA 0.234 62.547 62.300 0.021 0.000 1.225 131 V CB 0.366 32.203 31.823 0.023 0.000 0.995 131 V HN 0.272 nan 8.190 nan 0.000 0.484 132 V N 0.386 120.319 119.914 0.030 0.000 2.283 132 V HA 0.016 4.136 4.120 -0.000 0.000 0.243 132 V C 1.088 177.192 176.094 0.016 0.000 1.039 132 V CA 1.437 63.752 62.300 0.025 0.000 1.016 132 V CB -0.345 31.498 31.823 0.033 0.000 0.650 132 V HN 0.388 nan 8.190 nan 0.000 0.449 133 L N 1.853 123.088 121.223 0.019 0.000 2.679 133 L HA 0.292 4.632 4.340 -0.000 0.000 0.238 133 L C -1.546 175.333 176.870 0.015 0.000 1.330 133 L CA -1.032 53.817 54.840 0.014 0.000 0.935 133 L CB 1.126 43.194 42.059 0.015 0.000 1.243 133 L HN 0.179 nan 8.230 nan 0.000 0.484 134 P HA -0.152 nan 4.420 nan 0.000 0.223 134 P C 0.223 177.527 177.300 0.007 0.000 1.144 134 P CA 1.195 64.301 63.100 0.010 0.000 0.783 134 P CB 0.424 32.128 31.700 0.006 0.000 0.771 135 D N -0.672 119.732 120.400 0.006 0.000 2.462 135 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 135 D C 0.626 176.930 176.300 0.006 0.000 1.173 135 D CA -0.236 53.766 54.000 0.005 0.000 0.831 135 D CB 0.305 41.106 40.800 0.002 0.000 1.001 135 D HN 0.084 nan 8.370 nan 0.000 0.499 136 A N 0.690 123.516 122.820 0.010 0.000 2.531 136 A HA -0.012 4.308 4.320 -0.000 0.000 0.236 136 A C 0.846 178.436 177.584 0.011 0.000 1.062 136 A CA 0.169 52.213 52.037 0.012 0.000 0.760 136 A CB 0.354 19.365 19.000 0.019 0.000 0.995 136 A HN -0.042 nan 8.150 nan 0.000 0.501 137 D N -0.382 120.023 120.400 0.009 0.000 2.219 137 D HA 0.135 4.775 4.640 -0.000 0.000 0.205 137 D C 0.080 176.387 176.300 0.012 0.000 0.970 137 D CA 1.117 55.122 54.000 0.008 0.000 0.851 137 D CB 0.007 40.811 40.800 0.006 0.000 0.943 137 D HN 0.305 nan 8.370 nan 0.000 0.488 138 L N -0.086 121.147 121.223 0.017 0.000 2.470 138 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 138 L C -1.719 175.170 176.870 0.031 0.000 0.964 138 L CA -0.707 54.146 54.840 0.022 0.000 0.839 138 L CB 1.822 43.893 42.059 0.021 0.000 1.276 138 L HN -0.316 nan 8.230 nan 0.000 0.403 139 K N 4.887 125.309 120.400 0.037 0.000 2.450 139 K HA 0.710 5.030 4.320 -0.000 0.000 0.257 139 K C -1.369 175.274 176.600 0.071 0.000 0.953 139 K CA -0.744 55.575 56.287 0.053 0.000 0.844 139 K CB 2.367 34.897 32.500 0.050 0.000 1.103 139 K HN 0.386 nan 8.250 nan 0.000 0.429 140 V N 2.981 122.945 119.914 0.083 0.000 2.581 140 V HA 0.291 4.411 4.120 -0.000 0.000 0.303 140 V C -1.123 175.063 176.094 0.153 0.000 1.041 140 V CA -0.878 61.480 62.300 0.097 0.000 0.907 140 V CB 1.271 33.130 31.823 0.061 0.000 0.994 140 V HN 0.635 nan 8.190 nan 0.000 0.442 141 Y N 4.947 125.255 120.300 0.013 0.000 2.555 141 Y HA 0.601 5.151 4.550 -0.000 0.000 0.326 141 Y C 0.028 175.936 175.900 0.013 0.000 0.984 141 Y CA -0.835 57.273 58.100 0.013 0.000 1.298 141 Y CB 1.208 39.674 38.460 0.009 0.000 1.094 141 Y HN 0.616 nan 8.280 nan 0.000 0.500 142 M N 7.769 127.262 119.600 -0.178 0.000 2.211 142 M HA 0.472 4.952 4.480 -0.000 0.000 0.356 142 M C -0.487 175.693 176.300 -0.200 0.000 1.216 142 M CA -0.161 55.062 55.300 -0.129 0.000 1.134 142 M CB 0.688 33.231 32.600 -0.094 0.000 1.564 142 M HN 0.618 nan 8.290 nan 0.000 0.463 143 I N -0.417 120.103 120.570 -0.084 0.000 3.095 143 I HA 1.081 5.251 4.170 -0.000 0.000 0.310 143 I C -1.314 174.791 176.117 -0.021 0.000 1.196 143 I CA -0.944 60.319 61.300 -0.062 0.000 0.985 143 I CB 2.465 40.468 38.000 0.005 0.000 1.250 143 I HN 0.803 nan 8.210 nan 0.000 0.446 144 A N 1.821 124.634 122.820 -0.012 0.000 2.583 144 A HA 0.624 4.944 4.320 -0.000 0.000 0.292 144 A C -0.585 177.003 177.584 0.007 0.000 1.045 144 A CA -0.164 51.874 52.037 0.002 0.000 0.672 144 A CB 0.936 19.936 19.000 0.001 0.000 1.283 144 A HN 1.216 nan 8.150 nan 0.000 0.419 145 S N 0.233 115.942 115.700 0.016 0.000 2.573 145 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 145 S C 1.223 175.831 174.600 0.013 0.000 1.346 145 S CA 0.087 58.297 58.200 0.018 0.000 1.034 145 S CB 0.862 64.078 63.200 0.025 0.000 0.879 145 S HN 1.424 nan 8.310 nan 0.000 0.528 146 V N 1.706 121.623 119.914 0.006 0.000 2.343 146 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 146 V C 2.767 178.857 176.094 -0.006 0.000 1.051 146 V CA 2.414 64.708 62.300 -0.010 0.000 1.036 146 V CB -1.261 30.548 31.823 -0.023 0.000 0.654 146 V HN 1.039 nan 8.190 nan 0.000 0.451 147 E N 0.199 120.413 120.200 0.024 0.000 2.058 147 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 147 E C 2.138 178.805 176.600 0.112 0.000 0.997 147 E CA 1.701 58.151 56.400 0.083 0.000 0.801 147 E CB -0.144 29.621 29.700 0.107 0.000 0.746 147 E HN 0.650 nan 8.360 nan 0.000 0.450 148 E N 0.658 120.903 120.200 0.074 0.000 2.038 148 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 148 E C 2.063 178.705 176.600 0.071 0.000 1.000 148 E CA 1.675 58.117 56.400 0.070 0.000 0.803 148 E CB -0.115 29.611 29.700 0.044 0.000 0.750 148 E HN 0.167 nan 8.360 nan 0.000 0.448 149 R N -0.237 120.289 120.500 0.044 0.000 2.096 149 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 149 R C 2.402 178.732 176.300 0.049 0.000 1.127 149 R CA 1.147 57.268 56.100 0.035 0.000 0.968 149 R CB -0.421 29.884 30.300 0.010 0.000 0.861 149 R HN 0.293 nan 8.270 nan 0.000 0.440 150 A N 1.297 124.133 122.820 0.028 0.000 1.877 150 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 150 A C 1.897 179.586 177.584 0.175 0.000 1.186 150 A CA 1.478 53.511 52.037 -0.007 0.000 0.620 150 A CB -0.391 18.454 19.000 -0.259 0.000 0.822 150 A HN 0.321 nan 8.150 nan 0.000 0.443 151 E N -0.832 119.543 120.200 0.292 0.000 2.085 151 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 151 E C 2.306 179.057 176.600 0.252 0.000 0.994 151 E CA 1.372 57.980 56.400 0.347 0.000 0.801 151 E CB -0.211 29.629 29.700 0.233 0.000 0.743 151 E HN 0.670 nan 8.360 nan 0.000 0.453 152 R N 1.024 121.621 120.500 0.161 0.000 2.073 152 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 152 R C 2.363 178.732 176.300 0.115 0.000 1.134 152 R CA 1.506 57.673 56.100 0.113 0.000 0.952 152 R CB -0.063 30.280 30.300 0.071 0.000 0.850 152 R HN -0.084 nan 8.270 nan 0.000 0.433 153 R N 0.015 120.587 120.500 0.120 0.000 2.075 153 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 153 R C 1.989 178.369 176.300 0.133 0.000 1.126 153 R CA 1.854 58.013 56.100 0.099 0.000 0.963 153 R CB -1.292 29.055 30.300 0.079 0.000 0.858 153 R HN 0.454 nan 8.270 nan 0.000 0.435 154 Y N 0.827 121.178 120.300 0.085 0.000 2.128 154 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 154 Y C 2.040 177.987 175.900 0.078 0.000 1.154 154 Y CA 2.324 60.489 58.100 0.109 0.000 1.149 154 Y CB -0.130 38.461 38.460 0.219 0.000 0.976 154 Y HN 0.053 nan 8.280 nan 0.000 0.505 155 K N 0.079 120.576 120.400 0.161 0.000 2.025 155 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 155 K C 1.902 178.486 176.600 -0.027 0.000 1.049 155 K CA 1.757 58.072 56.287 0.047 0.000 0.933 155 K CB -0.420 32.141 32.500 0.102 0.000 0.714 155 K HN 0.433 nan 8.250 nan 0.000 0.438 156 D N 0.079 120.481 120.400 0.003 0.000 2.116 156 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 156 D C 1.419 177.692 176.300 -0.044 0.000 0.998 156 D CA 1.805 55.798 54.000 -0.011 0.000 0.836 156 D CB -0.085 40.719 40.800 0.007 0.000 0.951 156 D HN 0.252 nan 8.370 nan 0.000 0.449 157 N N -0.848 117.811 118.700 -0.068 0.000 2.018 157 N HA -0.202 4.538 4.740 -0.000 0.000 0.196 157 N C 1.912 177.340 175.510 -0.136 0.000 1.043 157 N CA 1.070 54.062 53.050 -0.097 0.000 0.856 157 N CB -0.055 38.357 38.487 -0.126 0.000 1.042 157 N HN 0.312 nan 8.380 nan 0.000 0.423 158 Q N 0.457 120.117 119.800 -0.232 0.000 2.135 158 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 158 Q C 2.161 178.099 176.000 -0.103 0.000 0.981 158 Q CA 1.053 56.732 55.803 -0.206 0.000 0.856 158 Q CB -0.308 28.266 28.738 -0.272 0.000 0.902 158 Q HN 0.352 nan 8.270 nan 0.000 0.425 159 L N 0.403 121.580 121.223 -0.077 0.000 2.023 159 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 159 L C 2.161 179.012 176.870 -0.033 0.000 1.073 159 L CA 1.544 56.358 54.840 -0.042 0.000 0.745 159 L CB -0.351 41.691 42.059 -0.027 0.000 0.900 159 L HN 0.060 nan 8.230 nan 0.000 0.435 160 R N -0.063 120.417 120.500 -0.032 0.000 2.369 160 R HA 0.065 4.405 4.340 -0.000 0.000 0.200 160 R C 0.995 177.283 176.300 -0.019 0.000 1.046 160 R CA 0.661 56.749 56.100 -0.020 0.000 1.057 160 R CB -0.531 29.761 30.300 -0.014 0.000 0.888 160 R HN 0.512 nan 8.270 nan 0.000 0.474 161 G N 1.190 109.971 108.800 -0.030 0.000 2.137 161 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 161 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 161 G C 0.027 174.911 174.900 -0.027 0.000 1.002 161 G CA -0.282 44.802 45.100 -0.026 0.000 0.702 161 G HN 0.282 nan 8.290 nan 0.000 0.515 162 I N 0.949 121.494 120.570 -0.042 0.000 2.355 162 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 162 I C -0.004 176.074 176.117 -0.066 0.000 0.999 162 I CA -0.930 60.348 61.300 -0.037 0.000 1.163 162 I CB 1.369 39.354 38.000 -0.024 0.000 1.316 162 I HN -0.070 nan 8.210 nan 0.000 0.454 163 E N 5.201 125.377 120.200 -0.040 0.000 2.316 163 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 163 E C -0.495 176.100 176.600 -0.008 0.000 1.029 163 E CA -0.025 56.352 56.400 -0.037 0.000 0.871 163 E CB 1.619 31.319 29.700 0.000 0.000 1.022 163 E HN 0.688 nan 8.360 nan 0.000 0.418 164 S N 2.134 117.838 115.700 0.007 0.000 2.556 164 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 164 S C -0.631 174.152 174.600 0.306 0.000 1.135 164 S CA -1.183 57.084 58.200 0.111 0.000 0.858 164 S CB 1.532 64.787 63.200 0.092 0.000 1.114 164 S HN 0.366 nan 8.310 nan 0.000 0.468 165 N N 0.849 119.697 118.700 0.247 0.000 2.419 165 N HA 0.320 5.060 4.740 -0.000 0.000 0.264 165 N C 0.407 176.057 175.510 0.234 0.000 1.031 165 N CA -1.028 52.174 53.050 0.254 0.000 0.951 165 N CB 0.308 38.876 38.487 0.134 0.000 1.101 165 N HN 0.631 nan 8.380 nan 0.000 0.488 166 F N 3.542 123.489 119.950 -0.004 0.000 2.063 166 F HA -0.242 4.284 4.527 -0.000 0.000 0.298 166 F C 1.904 177.663 175.800 -0.069 0.000 1.109 166 F CA 1.920 59.808 58.000 -0.187 0.000 1.212 166 F CB -0.048 38.660 39.000 -0.487 0.000 0.973 166 F HN 0.634 nan 8.300 nan 0.000 0.480 167 E N 0.547 120.739 120.200 -0.014 0.000 2.085 167 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 167 E C 1.906 178.429 176.600 -0.128 0.000 0.994 167 E CA 1.806 58.147 56.400 -0.098 0.000 0.801 167 E CB -0.489 29.231 29.700 0.033 0.000 0.743 167 E HN 0.461 nan 8.360 nan 0.000 0.453 168 D N -0.515 119.853 120.400 -0.053 0.000 2.117 168 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 168 D C 1.884 178.142 176.300 -0.071 0.000 0.982 168 D CA 0.471 54.446 54.000 -0.040 0.000 0.828 168 D CB -0.293 40.510 40.800 0.005 0.000 0.967 168 D HN 0.124 nan 8.370 nan 0.000 0.464 169 L N 1.425 122.599 121.223 -0.081 0.000 1.989 169 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 169 L C 2.167 178.937 176.870 -0.167 0.000 1.071 169 L CA 1.831 56.620 54.840 -0.085 0.000 0.749 169 L CB -0.579 41.461 42.059 -0.032 0.000 0.890 169 L HN -0.092 nan 8.230 nan 0.000 0.431 170 K N -0.795 119.407 120.400 -0.330 0.000 2.057 170 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 170 K C 2.401 178.895 176.600 -0.175 0.000 1.049 170 K CA 1.703 57.794 56.287 -0.327 0.000 0.931 170 K CB -0.189 31.991 32.500 -0.534 0.000 0.714 170 K HN 0.241 nan 8.250 nan 0.000 0.440 171 R N 0.496 120.909 120.500 -0.146 0.000 2.073 171 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 171 R C 1.481 177.744 176.300 -0.061 0.000 1.134 171 R CA 2.267 58.317 56.100 -0.084 0.000 0.952 171 R CB -0.153 30.108 30.300 -0.065 0.000 0.850 171 R HN 0.251 nan 8.270 nan 0.000 0.433 172 D N 0.272 120.636 120.400 -0.061 0.000 2.144 172 D HA -0.118 4.521 4.640 -0.000 0.000 0.200 172 D C 1.904 178.181 176.300 -0.038 0.000 0.978 172 D CA 1.210 55.184 54.000 -0.044 0.000 0.833 172 D CB -0.108 40.669 40.800 -0.037 0.000 0.961 172 D HN 0.340 nan 8.370 nan 0.000 0.470 173 I N 0.608 121.150 120.570 -0.047 0.000 2.226 173 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 173 I C 2.388 178.489 176.117 -0.027 0.000 1.100 173 I CA 1.087 62.365 61.300 -0.036 0.000 1.374 173 I CB -0.118 37.852 38.000 -0.050 0.000 1.057 173 I HN -0.059 nan 8.210 nan 0.000 0.413 174 E N 1.387 121.566 120.200 -0.035 0.000 2.051 174 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 174 E C 2.146 178.746 176.600 0.001 0.000 0.991 174 E CA 1.646 58.034 56.400 -0.019 0.000 0.799 174 E CB -0.138 29.545 29.700 -0.028 0.000 0.748 174 E HN 0.411 nan 8.360 nan 0.000 0.449 175 A N 0.613 123.433 122.820 -0.001 0.000 1.902 175 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 175 A C 2.246 179.859 177.584 0.048 0.000 1.181 175 A CA 1.662 53.713 52.037 0.022 0.000 0.623 175 A CB -0.477 18.523 19.000 -0.001 0.000 0.818 175 A HN 0.189 nan 8.150 nan 0.000 0.443 176 R N -0.492 120.019 120.500 0.019 0.000 2.066 176 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 176 R C 1.683 178.018 176.300 0.059 0.000 1.131 176 R CA 1.478 57.595 56.100 0.028 0.000 0.955 176 R CB -0.334 29.965 30.300 -0.002 0.000 0.851 176 R HN 0.478 nan 8.270 nan 0.000 0.432 177 D N 0.262 120.682 120.400 0.033 0.000 2.123 177 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 177 D C 2.064 178.391 176.300 0.045 0.000 0.992 177 D CA 1.068 55.085 54.000 0.028 0.000 0.833 177 D CB -0.146 40.660 40.800 0.010 0.000 0.954 177 D HN 0.122 nan 8.370 nan 0.000 0.455 178 Q N -0.291 119.541 119.800 0.052 0.000 2.050 178 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 178 Q C 2.220 178.257 176.000 0.061 0.000 0.980 178 Q CA 1.021 56.852 55.803 0.047 0.000 0.840 178 Q CB -0.795 27.970 28.738 0.045 0.000 0.898 178 Q HN 0.488 nan 8.270 nan 0.000 0.424 179 Y N 1.926 122.217 120.300 -0.015 0.000 2.181 179 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 179 Y C 1.715 177.597 175.900 -0.030 0.000 1.146 179 Y CA 1.734 59.825 58.100 -0.016 0.000 1.164 179 Y CB 0.082 38.536 38.460 -0.010 0.000 0.982 179 Y HN 0.145 nan 8.280 nan 0.000 0.515 180 D N -0.466 120.030 120.400 0.159 0.000 2.178 180 D HA -0.172 4.468 4.640 -0.000 0.000 0.202 180 D C 2.003 178.302 176.300 -0.002 0.000 0.974 180 D CA 1.447 55.484 54.000 0.062 0.000 0.841 180 D CB -0.236 40.583 40.800 0.031 0.000 0.953 180 D HN 0.450 nan 8.370 nan 0.000 0.478 181 M N 0.007 119.606 119.600 -0.002 0.000 2.447 181 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 181 M C 0.936 177.206 176.300 -0.049 0.000 1.095 181 M CA 0.621 55.916 55.300 -0.009 0.000 1.125 181 M CB 0.272 32.879 32.600 0.011 0.000 1.389 181 M HN -0.092 nan 8.290 nan 0.000 0.459 182 N N 0.713 119.353 118.700 -0.100 0.000 2.254 182 N HA 0.059 4.799 4.740 -0.000 0.000 0.190 182 N C 0.077 175.465 175.510 -0.203 0.000 1.107 182 N CA 0.040 53.004 53.050 -0.143 0.000 0.869 182 N CB 0.143 38.535 38.487 -0.158 0.000 0.983 182 N HN 0.453 nan 8.380 nan 0.000 0.487 183 R N 1.297 121.657 120.500 -0.233 0.000 2.734 183 R HA 0.141 4.481 4.340 -0.000 0.000 0.266 183 R C 0.625 176.842 176.300 -0.138 0.000 1.044 183 R CA -0.027 55.933 56.100 -0.234 0.000 1.128 183 R CB 0.939 31.135 30.300 -0.173 0.000 1.010 183 R HN -0.061 nan 8.270 nan 0.000 0.461 184 E N 1.466 121.594 120.200 -0.119 0.000 2.106 184 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 184 E C 0.540 177.101 176.600 -0.065 0.000 0.984 184 E CA 1.064 57.415 56.400 -0.080 0.000 0.806 184 E CB -0.006 29.654 29.700 -0.066 0.000 0.750 184 E HN 0.556 nan 8.360 nan 0.000 0.458 185 I N 1.260 121.788 120.570 -0.071 0.000 2.331 185 I HA 0.021 4.191 4.170 -0.000 0.000 0.292 185 I C 0.207 176.290 176.117 -0.056 0.000 0.998 185 I CA -0.390 60.876 61.300 -0.056 0.000 1.267 185 I CB 1.339 39.304 38.000 -0.057 0.000 1.386 185 I HN -0.161 nan 8.210 nan 0.000 0.476 186 S N 5.006 120.684 115.700 -0.037 0.000 3.378 186 S HA -0.115 4.355 4.470 -0.000 0.000 0.365 186 S C -1.911 172.667 174.600 -0.036 0.000 0.951 186 S CA -0.246 57.937 58.200 -0.028 0.000 1.274 186 S CB -1.776 61.412 63.200 -0.020 0.000 0.915 186 S HN 0.583 nan 8.310 nan 0.000 0.513 187 P HA 0.184 nan 4.420 nan 0.000 0.271 187 P C 0.292 177.593 177.300 0.001 0.000 1.233 187 P CA -0.699 62.382 63.100 -0.032 0.000 0.789 187 P CB 0.516 32.194 31.700 -0.038 0.000 0.951 188 L N 2.627 123.860 121.223 0.017 0.000 2.477 188 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 188 L C 0.530 177.475 176.870 0.124 0.000 1.157 188 L CA 0.649 55.530 54.840 0.070 0.000 0.889 188 L CB -0.685 41.407 42.059 0.054 0.000 1.158 188 L HN 0.558 nan 8.230 nan 0.000 0.473 189 R N 3.510 124.118 120.500 0.180 0.000 2.664 189 R HA 0.379 4.719 4.340 -0.000 0.000 0.266 189 R C -1.459 174.842 176.300 0.001 0.000 1.046 189 R CA -1.053 55.112 56.100 0.109 0.000 0.885 189 R CB 0.738 31.041 30.300 0.004 0.000 1.254 189 R HN 0.553 nan 8.270 nan 0.000 0.465 190 K N 2.052 122.147 120.400 -0.508 0.000 2.368 190 K HA 0.380 4.700 4.320 -0.000 0.000 0.282 190 K C -0.199 176.224 176.600 -0.296 0.000 1.035 190 K CA 0.025 55.833 56.287 -0.798 0.000 0.973 190 K CB 1.040 32.795 32.500 -1.243 0.000 0.957 190 K HN 0.663 nan 8.250 nan 0.000 0.474 191 A N 3.819 126.550 122.820 -0.149 0.000 2.366 191 A HA 0.047 4.367 4.320 -0.000 0.000 0.249 191 A C 0.507 178.037 177.584 -0.091 0.000 1.084 191 A CA -0.308 51.684 52.037 -0.076 0.000 0.794 191 A CB 0.242 19.230 19.000 -0.019 0.000 1.034 191 A HN 0.965 nan 8.150 nan 0.000 0.491 192 D N 0.422 120.785 120.400 -0.063 0.000 2.149 192 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 192 D C 0.783 177.057 176.300 -0.042 0.000 0.990 192 D CA 1.893 55.860 54.000 -0.055 0.000 0.839 192 D CB -0.074 40.703 40.800 -0.037 0.000 0.948 192 D HN 0.752 nan 8.370 nan 0.000 0.460 193 D N -0.134 120.249 120.400 -0.028 0.000 2.358 193 D HA 0.204 4.844 4.640 -0.000 0.000 0.224 193 D C 0.330 176.626 176.300 -0.007 0.000 1.123 193 D CA -0.221 53.769 54.000 -0.015 0.000 0.833 193 D CB -0.129 40.667 40.800 -0.007 0.000 0.946 193 D HN -0.026 nan 8.370 nan 0.000 0.505 194 A N 0.196 123.007 122.820 -0.015 0.000 2.286 194 A HA 0.548 4.868 4.320 -0.000 0.000 0.286 194 A C -0.115 177.479 177.584 0.016 0.000 1.097 194 A CA -0.589 51.456 52.037 0.013 0.000 0.821 194 A CB 1.235 20.247 19.000 0.020 0.000 1.076 194 A HN 0.082 nan 8.150 nan 0.000 0.490 195 V N 1.339 121.284 119.914 0.052 0.000 2.417 195 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 195 V C 0.406 176.558 176.094 0.096 0.000 1.024 195 V CA -0.497 61.834 62.300 0.052 0.000 0.861 195 V CB 1.344 33.192 31.823 0.042 0.000 0.985 195 V HN 0.940 nan 8.190 nan 0.000 0.436 196 T N 6.155 120.763 114.554 0.091 0.000 2.907 196 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 196 T C -0.359 174.397 174.700 0.093 0.000 1.017 196 T CA 0.082 62.266 62.100 0.141 0.000 1.118 196 T CB 0.523 69.467 68.868 0.127 0.000 0.948 196 T HN 0.485 nan 8.240 nan 0.000 0.531 197 L N 3.185 124.462 121.223 0.089 0.000 2.446 197 L HA 0.343 4.683 4.340 -0.000 0.000 0.268 197 L C -1.018 175.873 176.870 0.034 0.000 0.975 197 L CA -0.755 54.114 54.840 0.049 0.000 0.848 197 L CB 1.559 43.640 42.059 0.037 0.000 1.225 197 L HN 0.548 nan 8.230 nan 0.000 0.410 198 D N 2.155 122.573 120.400 0.031 0.000 2.277 198 D HA 0.150 4.790 4.640 -0.000 0.000 0.249 198 D C 1.033 177.341 176.300 0.014 0.000 1.134 198 D CA -0.032 53.981 54.000 0.022 0.000 0.863 198 D CB 1.958 42.773 40.800 0.026 0.000 1.143 198 D HN 0.655 nan 8.370 nan 0.000 0.458 199 T N -1.007 113.551 114.554 0.007 0.000 3.060 199 T HA 0.018 4.368 4.350 -0.000 0.000 0.249 199 T C 1.069 175.775 174.700 0.009 0.000 1.079 199 T CA -0.147 61.956 62.100 0.005 0.000 1.013 199 T CB -0.340 68.527 68.868 -0.002 0.000 0.975 199 T HN 0.438 nan 8.240 nan 0.000 0.518 200 T N 0.417 114.978 114.554 0.012 0.000 2.933 200 T HA 0.362 4.712 4.350 -0.000 0.000 0.306 200 T C 1.509 176.218 174.700 0.015 0.000 1.045 200 T CA 0.247 62.357 62.100 0.016 0.000 1.143 200 T CB -0.058 68.821 68.868 0.018 0.000 1.003 200 T HN 1.128 nan 8.240 nan 0.000 0.540 201 G N 2.550 111.360 108.800 0.016 0.000 2.283 201 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 201 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 201 G C -0.125 174.782 174.900 0.011 0.000 1.029 201 G CA 0.471 45.579 45.100 0.014 0.000 0.840 201 G HN 0.984 nan 8.290 nan 0.000 0.505 202 K N 0.104 120.510 120.400 0.010 0.000 2.443 202 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 202 K C 0.329 176.933 176.600 0.006 0.000 0.933 202 K CA -0.288 56.003 56.287 0.007 0.000 0.792 202 K CB 1.955 34.459 32.500 0.007 0.000 1.185 202 K HN 0.323 nan 8.250 nan 0.000 0.425 203 S N 3.184 118.886 115.700 0.004 0.000 2.568 203 S HA 0.014 4.484 4.470 -0.000 0.000 0.282 203 S C 1.453 176.052 174.600 -0.002 0.000 1.338 203 S CA -0.634 57.567 58.200 0.001 0.000 1.045 203 S CB 0.375 63.575 63.200 0.000 0.000 0.873 203 S HN 0.717 nan 8.310 nan 0.000 0.516 204 I N 2.645 123.212 120.570 -0.005 0.000 2.502 204 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 204 I C 1.882 177.991 176.117 -0.014 0.000 1.172 204 I CA 1.895 63.188 61.300 -0.011 0.000 1.430 204 I CB -0.904 37.087 38.000 -0.015 0.000 1.086 204 I HN 0.871 nan 8.210 nan 0.000 0.440 205 E N 0.330 120.524 120.200 -0.010 0.000 2.051 205 E HA -0.175 4.175 4.350 -0.000 0.000 0.189 205 E C 1.934 178.530 176.600 -0.007 0.000 0.979 205 E CA 0.920 57.314 56.400 -0.010 0.000 0.803 205 E CB -0.009 29.686 29.700 -0.008 0.000 0.761 205 E HN 0.578 nan 8.360 nan 0.000 0.451 206 E N 0.608 120.806 120.200 -0.004 0.000 2.070 206 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 206 E C 2.255 178.855 176.600 -0.001 0.000 1.004 206 E CA 1.365 57.764 56.400 -0.001 0.000 0.805 206 E CB -0.149 29.552 29.700 0.001 0.000 0.744 206 E HN 0.076 nan 8.360 nan 0.000 0.451 207 V N 1.462 121.374 119.914 -0.002 0.000 2.332 207 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 207 V C 2.367 178.460 176.094 -0.003 0.000 1.055 207 V CA 2.237 64.536 62.300 -0.002 0.000 1.038 207 V CB -0.752 31.068 31.823 -0.004 0.000 0.651 207 V HN 0.349 nan 8.190 nan 0.000 0.450 208 T N -0.487 114.062 114.554 -0.008 0.000 2.746 208 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 208 T C 1.645 176.342 174.700 -0.005 0.000 1.039 208 T CA 1.604 63.698 62.100 -0.010 0.000 1.142 208 T CB -0.376 68.481 68.868 -0.017 0.000 0.866 208 T HN 0.514 nan 8.240 nan 0.000 0.444 209 D N 0.877 121.275 120.400 -0.004 0.000 2.144 209 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 209 D C 2.103 178.404 176.300 0.001 0.000 0.984 209 D CA 1.019 55.018 54.000 -0.002 0.000 0.834 209 D CB -0.254 40.545 40.800 -0.001 0.000 0.955 209 D HN 0.499 nan 8.370 nan 0.000 0.465 210 E N 0.537 120.739 120.200 0.003 0.000 2.031 210 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 210 E C 2.309 178.914 176.600 0.008 0.000 0.994 210 E CA 0.726 57.130 56.400 0.006 0.000 0.800 210 E CB -0.081 29.624 29.700 0.008 0.000 0.752 210 E HN 0.203 nan 8.360 nan 0.000 0.447 211 I N 0.673 121.247 120.570 0.008 0.000 2.226 211 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 211 I C 2.272 178.394 176.117 0.008 0.000 1.100 211 I CA 0.866 62.172 61.300 0.010 0.000 1.374 211 I CB -0.225 37.780 38.000 0.010 0.000 1.057 211 I HN 0.230 nan 8.210 nan 0.000 0.413 212 L N 0.455 121.680 121.223 0.004 0.000 2.083 212 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 212 L C 2.901 179.773 176.870 0.004 0.000 1.083 212 L CA 1.225 56.067 54.840 0.003 0.000 0.752 212 L CB -0.782 41.277 42.059 -0.000 0.000 0.899 212 L HN 0.239 nan 8.230 nan 0.000 0.433 213 A N 0.171 122.994 122.820 0.004 0.000 1.908 213 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 213 A C 2.311 179.898 177.584 0.006 0.000 1.181 213 A CA 1.940 53.980 52.037 0.005 0.000 0.627 213 A CB -0.481 18.522 19.000 0.005 0.000 0.818 213 A HN 0.364 nan 8.150 nan 0.000 0.445 214 M N -0.745 118.860 119.600 0.008 0.000 2.132 214 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 214 M C 2.079 178.384 176.300 0.009 0.000 1.065 214 M CA 1.349 56.655 55.300 0.010 0.000 1.122 214 M CB -0.527 32.081 32.600 0.014 0.000 1.365 214 M HN 0.241 nan 8.290 nan 0.000 0.411 215 V N -0.464 119.455 119.914 0.008 0.000 2.343 215 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 215 V C 2.471 178.567 176.094 0.004 0.000 1.051 215 V CA 2.122 64.427 62.300 0.007 0.000 1.036 215 V CB -0.834 30.993 31.823 0.006 0.000 0.654 215 V HN 0.522 nan 8.190 nan 0.000 0.451 216 S N -0.639 115.063 115.700 0.004 0.000 2.419 216 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 216 S C 1.911 176.513 174.600 0.002 0.000 1.016 216 S CA 1.596 59.797 58.200 0.002 0.000 0.974 216 S CB -0.268 62.933 63.200 0.002 0.000 0.786 216 S HN 0.735 nan 8.310 nan 0.000 0.492 217 Q N -0.571 119.231 119.800 0.004 0.000 2.451 217 Q HA 0.305 4.645 4.340 -0.000 0.000 0.206 217 Q C -0.024 175.978 176.000 0.003 0.000 0.947 217 Q CA 0.324 56.129 55.803 0.003 0.000 0.937 217 Q CB 0.280 29.021 28.738 0.005 0.000 1.025 217 Q HN 0.512 nan 8.270 nan 0.000 0.511 218 I N 0.000 120.572 120.570 0.004 0.000 2.984 218 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 218 I CA 0.000 61.302 61.300 0.003 0.000 1.566 218 I CB 0.000 38.003 38.000 0.005 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494