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 1kiu_1_M DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.846 174.900 -0.090 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 2 V N 1.375 121.231 119.914 -0.097 0.000 2.313 2 V HA 0.755 4.875 4.120 -0.000 0.000 0.278 2 V C 0.471 176.525 176.094 -0.066 0.000 1.017 2 V CA -0.188 62.049 62.300 -0.105 0.000 0.823 2 V CB 1.269 33.011 31.823 -0.134 0.000 1.010 2 V HN 1.396 nan 8.190 nan 0.000 0.443 3 A N 5.961 128.750 122.820 -0.051 0.000 2.943 3 A HA 0.591 4.911 4.320 -0.000 0.000 0.327 3 A C -0.339 177.228 177.584 -0.028 0.000 1.141 3 A CA -0.474 51.542 52.037 -0.034 0.000 0.773 3 A CB 0.247 19.232 19.000 -0.024 0.000 1.143 3 A HN 0.796 nan 8.150 nan 0.000 0.463 4 L N 1.581 122.785 121.223 -0.032 0.000 2.667 4 L HA -0.069 4.271 4.340 -0.000 0.000 0.278 4 L C 1.831 178.692 176.870 -0.016 0.000 1.217 4 L CA 0.531 55.356 54.840 -0.026 0.000 0.935 4 L CB 0.623 42.663 42.059 -0.031 0.000 1.193 4 L HN 0.822 nan 8.230 nan 0.000 0.493 5 G N 3.344 112.137 108.800 -0.012 0.000 2.499 5 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.221 5 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.221 5 G C 0.591 175.487 174.900 -0.007 0.000 1.109 5 G CA 0.754 45.849 45.100 -0.009 0.000 0.749 5 G HN 0.723 nan 8.290 nan 0.000 0.568 6 A N -0.666 122.150 122.820 -0.007 0.000 2.356 6 A HA 0.626 4.946 4.320 -0.000 0.000 0.310 6 A C 0.757 178.337 177.584 -0.006 0.000 1.075 6 A CA 0.306 52.341 52.037 -0.004 0.000 0.746 6 A CB 1.345 20.343 19.000 -0.005 0.000 1.221 6 A HN 0.301 nan 8.150 nan 0.000 0.443 7 T N -1.269 113.284 114.554 -0.002 0.000 3.010 7 T HA 0.304 4.654 4.350 -0.000 0.000 0.257 7 T C 0.357 175.052 174.700 -0.009 0.000 1.020 7 T CA 0.012 62.113 62.100 0.002 0.000 0.938 7 T CB -0.240 68.633 68.868 0.008 0.000 1.049 7 T HN 0.915 nan 8.240 nan 0.000 0.522 8 R N 0.202 120.682 120.500 -0.033 0.000 2.792 8 R HA 0.561 4.901 4.340 -0.000 0.000 0.285 8 R C -2.200 174.044 176.300 -0.092 0.000 1.207 8 R CA -0.672 55.370 56.100 -0.097 0.000 1.091 8 R CB 0.567 30.783 30.300 -0.139 0.000 1.263 8 R HN 0.040 nan 8.270 nan 0.000 0.403 9 V N 3.970 123.829 119.914 -0.091 0.000 2.630 9 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 9 V C 0.213 176.292 176.094 -0.025 0.000 1.046 9 V CA -1.015 61.263 62.300 -0.036 0.000 0.934 9 V CB 2.026 33.847 31.823 -0.004 0.000 1.003 9 V HN 0.612 nan 8.190 nan 0.000 0.451 10 I N 3.276 123.867 120.570 0.035 0.000 2.355 10 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 10 I C -0.839 175.368 176.117 0.149 0.000 0.999 10 I CA -0.584 60.778 61.300 0.103 0.000 1.163 10 I CB 1.199 39.247 38.000 0.080 0.000 1.316 10 I HN 0.649 nan 8.210 nan 0.000 0.454 11 Y N 8.965 129.313 120.300 0.081 0.000 2.404 11 Y HA 0.407 4.957 4.550 0.000 0.000 0.344 11 Y C -2.214 173.719 175.900 0.055 0.000 0.970 11 Y CA -1.983 56.163 58.100 0.077 0.000 1.180 11 Y CB 1.050 39.614 38.460 0.173 0.000 1.138 11 Y HN 0.433 nan 8.280 nan 0.000 0.510 12 P HA 0.179 nan 4.420 nan 0.000 0.274 12 P C -1.215 175.968 177.300 -0.194 0.000 1.260 12 P CA -0.149 62.833 63.100 -0.196 0.000 0.793 12 P CB 0.675 32.257 31.700 -0.196 0.000 1.048 13 A N 0.380 123.125 122.820 -0.126 0.000 2.295 13 A HA 0.558 4.878 4.320 -0.000 0.000 0.318 13 A C 1.084 178.678 177.584 0.018 0.000 1.134 13 A CA 0.089 52.108 52.037 -0.031 0.000 0.827 13 A CB -0.600 18.350 19.000 -0.084 0.000 1.136 13 A HN 0.798 nan 8.150 nan 0.000 0.493 14 G N 0.138 109.009 108.800 0.118 0.000 2.179 14 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.257 14 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.257 14 G C 0.191 175.117 174.900 0.043 0.000 1.010 14 G CA 0.579 45.730 45.100 0.085 0.000 0.736 14 G HN 0.762 nan 8.290 nan 0.000 0.513 15 Q N -0.666 119.138 119.800 0.006 0.000 2.214 15 Q HA 0.479 4.819 4.340 -0.000 0.000 0.251 15 Q C 1.155 177.183 176.000 0.046 0.000 0.936 15 Q CA -0.289 55.460 55.803 -0.090 0.000 0.894 15 Q CB 1.718 30.225 28.738 -0.385 0.000 1.252 15 Q HN 0.442 nan 8.270 nan 0.000 0.448 16 K N 1.250 121.672 120.400 0.037 0.000 2.118 16 K HA 0.010 4.330 4.320 -0.000 0.000 0.214 16 K C 0.102 176.785 176.600 0.139 0.000 1.023 16 K CA 0.606 56.957 56.287 0.106 0.000 0.948 16 K CB 0.372 32.908 32.500 0.059 0.000 0.851 16 K HN 0.658 nan 8.250 nan 0.000 0.455 17 Q N 0.493 120.329 119.800 0.061 0.000 2.345 17 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 17 Q C -1.285 174.725 176.000 0.018 0.000 1.054 17 Q CA -1.003 54.837 55.803 0.062 0.000 0.835 17 Q CB 2.545 31.305 28.738 0.036 0.000 1.339 17 Q HN -0.005 nan 8.270 nan 0.000 0.447 18 V N 2.611 122.550 119.914 0.043 0.000 2.340 18 V HA 0.172 4.292 4.120 -0.000 0.000 0.277 18 V C -0.292 175.803 176.094 0.002 0.000 1.017 18 V CA -0.642 61.663 62.300 0.008 0.000 0.820 18 V CB 0.995 32.852 31.823 0.057 0.000 1.028 18 V HN 0.786 nan 8.190 nan 0.000 0.436 19 Q N 2.870 122.667 119.800 -0.004 0.000 2.524 19 Q HA 0.528 4.868 4.340 -0.000 0.000 0.246 19 Q C -0.764 175.234 176.000 -0.004 0.000 1.063 19 Q CA -0.137 55.664 55.803 -0.002 0.000 0.945 19 Q CB 1.124 29.859 28.738 -0.004 0.000 1.292 19 Q HN 0.480 nan 8.270 nan 0.000 0.518 20 L N -0.313 120.910 121.223 0.001 0.000 2.666 20 L HA 0.504 4.844 4.340 -0.000 0.000 0.259 20 L C -1.733 175.142 176.870 0.009 0.000 0.919 20 L CA -0.145 54.695 54.840 0.000 0.000 0.927 20 L CB 1.399 43.455 42.059 -0.006 0.000 1.423 20 L HN 0.698 nan 8.230 nan 0.000 0.426 21 A N 3.577 126.400 122.820 0.005 0.000 2.351 21 A HA 0.736 5.056 4.320 -0.000 0.000 0.257 21 A C -0.745 176.852 177.584 0.022 0.000 1.087 21 A CA -0.190 51.854 52.037 0.012 0.000 0.798 21 A CB 0.760 19.761 19.000 0.000 0.000 1.033 21 A HN 0.927 nan 8.150 nan 0.000 0.488 22 V N 2.326 122.267 119.914 0.044 0.000 2.462 22 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 22 V C -0.021 176.106 176.094 0.055 0.000 1.020 22 V CA -0.425 61.909 62.300 0.056 0.000 0.857 22 V CB 1.152 33.048 31.823 0.123 0.000 1.013 22 V HN 0.991 nan 8.190 nan 0.000 0.431 23 T N 3.019 117.586 114.554 0.022 0.000 2.944 23 T HA 0.436 4.786 4.350 -0.000 0.000 0.284 23 T C -0.201 174.503 174.700 0.006 0.000 1.010 23 T CA -0.513 61.598 62.100 0.018 0.000 1.025 23 T CB 1.433 70.304 68.868 0.005 0.000 1.079 23 T HN 0.622 nan 8.240 nan 0.000 0.516 24 N N 0.746 119.455 118.700 0.015 0.000 2.573 24 N HA 0.239 4.979 4.740 -0.000 0.000 0.262 24 N C 0.243 175.760 175.510 0.012 0.000 1.029 24 N CA -0.444 52.606 53.050 0.000 0.000 0.882 24 N CB 0.700 39.218 38.487 0.052 0.000 1.204 24 N HN 0.471 nan 8.380 nan 0.000 0.519 25 N N 1.786 120.481 118.700 -0.008 0.000 2.573 25 N HA -0.071 4.669 4.740 -0.000 0.000 0.187 25 N C -0.764 174.761 175.510 0.024 0.000 1.107 25 N CA 0.575 53.627 53.050 0.005 0.000 0.918 25 N CB 0.113 38.596 38.487 -0.007 0.000 0.966 25 N HN 0.553 nan 8.380 nan 0.000 0.448 26 D N 1.247 121.672 120.400 0.043 0.000 2.338 26 D HA -0.030 4.610 4.640 -0.000 0.000 0.255 26 D C 0.862 177.219 176.300 0.094 0.000 1.237 26 D CA 0.034 54.089 54.000 0.092 0.000 0.883 26 D CB 0.995 41.911 40.800 0.193 0.000 1.087 26 D HN 0.235 nan 8.370 nan 0.000 0.485 27 E N 2.469 122.708 120.200 0.066 0.000 2.045 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.212 27 E C 0.536 177.171 176.600 0.059 0.000 1.039 27 E CA 1.247 57.678 56.400 0.052 0.000 0.860 27 E CB -0.048 29.675 29.700 0.037 0.000 0.776 27 E HN 0.689 nan 8.360 nan 0.000 0.467 28 N N -0.334 118.400 118.700 0.057 0.000 2.491 28 N HA 0.340 5.080 4.740 -0.000 0.000 0.274 28 N C -1.274 174.257 175.510 0.036 0.000 1.023 28 N CA -0.334 52.741 53.050 0.042 0.000 0.902 28 N CB 1.657 40.157 38.487 0.022 0.000 1.267 28 N HN -0.004 nan 8.380 nan 0.000 0.503 29 S N 0.512 116.227 115.700 0.024 0.000 2.714 29 S HA 0.201 4.671 4.470 -0.000 0.000 0.297 29 S C -1.286 173.205 174.600 -0.182 0.000 0.993 29 S CA -0.945 57.192 58.200 -0.104 0.000 0.844 29 S CB 1.116 64.271 63.200 -0.075 0.000 1.043 29 S HN 0.410 nan 8.310 nan 0.000 0.457 30 T N 2.699 117.024 114.554 -0.382 0.000 2.823 30 T HA 0.707 5.057 4.350 -0.000 0.000 0.279 30 T C -1.593 172.789 174.700 -0.530 0.000 0.998 30 T CA -0.335 61.606 62.100 -0.264 0.000 0.994 30 T CB 0.472 69.272 68.868 -0.112 0.000 0.960 30 T HN 0.565 nan 8.240 nan 0.000 0.448 31 Y N 1.165 121.488 120.300 0.038 0.000 2.386 31 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 31 Y C 0.143 176.052 175.900 0.015 0.000 1.002 31 Y CA -1.248 56.866 58.100 0.023 0.000 1.068 31 Y CB 1.043 39.511 38.460 0.015 0.000 1.203 31 Y HN 0.461 nan 8.280 nan 0.000 0.443 32 L N 5.230 126.527 121.223 0.124 0.000 2.450 32 L HA 0.035 4.375 4.340 -0.000 0.000 0.256 32 L C -0.137 176.736 176.870 0.005 0.000 1.374 32 L CA -0.125 54.753 54.840 0.063 0.000 1.210 32 L CB -0.884 41.204 42.059 0.047 0.000 1.394 32 L HN 0.505 nan 8.230 nan 0.000 0.438 33 I N 1.579 122.106 120.570 -0.072 0.000 3.075 33 I HA -0.192 3.978 4.170 -0.000 0.000 0.320 33 I C 0.426 176.342 176.117 -0.335 0.000 1.211 33 I CA 1.093 62.211 61.300 -0.303 0.000 1.463 33 I CB -0.341 37.193 38.000 -0.776 0.000 1.308 33 I HN 0.657 nan 8.210 nan 0.000 0.553 34 Q N 4.487 124.169 119.800 -0.198 0.000 2.268 34 Q HA 0.471 4.811 4.340 -0.000 0.000 0.266 34 Q C -1.296 174.695 176.000 -0.016 0.000 1.006 34 Q CA -0.496 55.307 55.803 -0.000 0.000 0.824 34 Q CB 1.961 30.856 28.738 0.261 0.000 1.306 34 Q HN 0.823 nan 8.270 nan 0.000 0.424 35 S N 2.286 118.004 115.700 0.029 0.000 2.513 35 S HA 0.941 5.411 4.470 -0.000 0.000 0.299 35 S C -1.192 173.521 174.600 0.188 0.000 1.087 35 S CA -0.610 57.541 58.200 -0.081 0.000 1.012 35 S CB 1.067 64.217 63.200 -0.084 0.000 1.044 35 S HN 0.705 nan 8.310 nan 0.000 0.485 36 W N -0.303 121.008 121.300 0.018 0.000 3.161 36 W HA 0.679 5.339 4.660 -0.000 0.000 0.314 36 W C -2.674 173.896 176.519 0.085 0.000 1.245 36 W CA -1.150 56.222 57.345 0.046 0.000 1.191 36 W CB 0.147 29.631 29.460 0.040 0.000 1.392 36 W HN 0.527 nan 8.180 nan 0.000 0.568 37 V N 2.109 122.248 119.914 0.375 0.000 2.715 37 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 37 V C 0.089 176.462 176.094 0.466 0.000 1.054 37 V CA -0.566 61.948 62.300 0.356 0.000 0.928 37 V CB 1.518 33.556 31.823 0.359 0.000 1.007 37 V HN 0.804 nan 8.190 nan 0.000 0.437 38 E N 2.351 122.815 120.200 0.440 0.000 3.651 38 E HA 0.410 4.760 4.350 -0.000 0.000 0.355 38 E C -0.378 176.354 176.600 0.219 0.000 0.603 38 E CA -0.423 56.179 56.400 0.337 0.000 1.746 38 E CB 0.466 30.363 29.700 0.327 0.000 2.323 38 E HN 0.783 nan 8.360 nan 0.000 0.497 39 N N -0.917 117.852 118.700 0.114 0.000 3.227 39 N HA 0.111 4.851 4.740 -0.000 0.000 0.241 39 N C 0.054 175.524 175.510 -0.066 0.000 1.480 39 N CA 0.285 53.168 53.050 -0.278 0.000 0.886 39 N CB 0.894 39.196 38.487 -0.309 0.000 1.406 39 N HN 0.271 nan 8.380 nan 0.000 0.514 40 A N 0.357 123.006 122.820 -0.286 0.000 1.948 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 40 A C 0.731 178.424 177.584 0.181 0.000 1.177 40 A CA 2.290 54.296 52.037 -0.052 0.000 0.636 40 A CB -0.875 18.047 19.000 -0.130 0.000 0.815 40 A HN 0.738 nan 8.150 nan 0.000 0.449 41 D N -0.962 119.477 120.400 0.064 0.000 2.434 41 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 41 D C 0.978 177.314 176.300 0.060 0.000 1.166 41 D CA 0.829 54.865 54.000 0.060 0.000 0.830 41 D CB -0.280 40.523 40.800 0.006 0.000 0.960 41 D HN 0.521 nan 8.370 nan 0.000 0.497 42 G N 0.542 109.427 108.800 0.142 0.000 2.366 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.299 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.299 42 G C 0.040 174.983 174.900 0.070 0.000 1.020 42 G CA 0.001 45.156 45.100 0.091 0.000 1.026 42 G HN 0.317 nan 8.290 nan 0.000 0.512 43 V N 0.888 120.843 119.914 0.068 0.000 2.409 43 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 43 V C 0.666 176.800 176.094 0.067 0.000 1.020 43 V CA -0.548 61.777 62.300 0.040 0.000 0.848 43 V CB 1.705 33.528 31.823 0.001 0.000 0.990 43 V HN 0.720 nan 8.190 nan 0.000 0.430 44 K N 2.800 123.242 120.400 0.070 0.000 2.168 44 K HA 0.609 4.929 4.320 -0.000 0.000 0.258 44 K C -0.519 176.107 176.600 0.043 0.000 1.010 44 K CA -0.002 56.338 56.287 0.089 0.000 0.929 44 K CB 1.231 33.739 32.500 0.014 0.000 0.998 44 K HN 0.741 nan 8.250 nan 0.000 0.479 45 D N -0.148 120.291 120.400 0.065 0.000 2.010 45 D HA 0.130 4.770 4.640 -0.000 0.000 0.056 45 D C 0.515 176.851 176.300 0.060 0.000 1.444 45 D CA -0.124 53.900 54.000 0.040 0.000 0.983 45 D CB -0.190 40.625 40.800 0.025 0.000 2.961 45 D HN 0.626 nan 8.370 nan 0.000 0.194 46 G N -1.047 107.802 108.800 0.081 0.000 4.446 46 G HA2 0.051 4.011 3.960 -0.000 0.000 0.205 46 G HA3 0.051 4.011 3.960 -0.000 0.000 0.205 46 G C 0.432 175.387 174.900 0.091 0.000 0.820 46 G CA -0.451 44.703 45.100 0.090 0.000 0.792 46 G HN 0.071 nan 8.290 nan 0.000 0.525 47 R N 0.108 120.661 120.500 0.089 0.000 2.369 47 R HA 0.416 4.756 4.340 -0.000 0.000 0.200 47 R C -0.713 175.542 176.300 -0.076 0.000 1.046 47 R CA 0.425 56.528 56.100 0.005 0.000 1.057 47 R CB -0.352 29.983 30.300 0.059 0.000 0.888 47 R HN 0.162 nan 8.270 nan 0.000 0.474 48 F N -1.386 118.573 119.950 0.015 0.000 2.688 48 F HA 0.231 4.758 4.527 -0.000 0.000 0.332 48 F C -0.977 174.824 175.800 0.002 0.000 1.131 48 F CA -1.794 56.156 58.000 -0.082 0.000 1.113 48 F CB 0.522 39.417 39.000 -0.175 0.000 1.359 48 F HN -0.337 nan 8.300 nan 0.000 0.551 49 I N 3.536 124.216 120.570 0.182 0.000 2.577 49 I HA 0.685 4.855 4.170 -0.000 0.000 0.305 49 I C -0.405 175.744 176.117 0.053 0.000 0.986 49 I CA -0.933 60.436 61.300 0.115 0.000 1.189 49 I CB 1.763 39.822 38.000 0.098 0.000 1.355 49 I HN 0.204 nan 8.210 nan 0.000 0.476 50 V N 3.033 122.993 119.914 0.078 0.000 2.588 50 V HA 0.763 4.883 4.120 -0.000 0.000 0.304 50 V C -0.579 175.564 176.094 0.082 0.000 1.042 50 V CA -0.566 61.769 62.300 0.059 0.000 0.877 50 V CB 1.937 33.804 31.823 0.073 0.000 0.996 50 V HN 0.875 nan 8.190 nan 0.000 0.425 51 T N 2.525 117.125 114.554 0.076 0.000 3.071 51 T HA 0.526 4.876 4.350 -0.000 0.000 0.311 51 T C -3.194 171.573 174.700 0.112 0.000 1.042 51 T CA -1.867 60.292 62.100 0.098 0.000 1.028 51 T CB 2.379 71.292 68.868 0.075 0.000 1.068 51 T HN 0.462 nan 8.240 nan 0.000 0.451 52 P HA 0.212 nan 4.420 nan 0.000 0.271 52 P C -1.910 175.547 177.300 0.261 0.000 1.226 52 P CA -1.333 61.921 63.100 0.255 0.000 0.765 52 P CB 1.212 33.127 31.700 0.357 0.000 0.835 53 P HA -0.059 nan 4.420 nan 0.000 0.213 53 P C 0.419 177.744 177.300 0.042 0.000 1.170 53 P CA 1.281 64.451 63.100 0.116 0.000 0.893 53 P CB 0.514 32.282 31.700 0.113 0.000 0.784 54 L N -0.712 120.540 121.223 0.049 0.000 2.436 54 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 54 L C -1.435 175.470 176.870 0.058 0.000 0.974 54 L CA -1.088 53.720 54.840 -0.052 0.000 0.826 54 L CB 1.487 43.556 42.059 0.015 0.000 1.291 54 L HN -0.078 nan 8.230 nan 0.000 0.406 55 F N 3.093 123.082 119.950 0.066 0.000 2.713 55 F HA 0.866 5.393 4.527 -0.000 0.000 0.311 55 F C -1.069 174.767 175.800 0.060 0.000 1.141 55 F CA -1.050 56.982 58.000 0.054 0.000 0.939 55 F CB 0.955 39.982 39.000 0.044 0.000 1.325 55 F HN 0.481 nan 8.300 nan 0.000 0.453 56 A N 2.226 125.283 122.820 0.396 0.000 2.276 56 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 56 A C -0.483 177.306 177.584 0.340 0.000 1.235 56 A CA -0.514 51.688 52.037 0.275 0.000 0.867 56 A CB 0.396 19.487 19.000 0.151 0.000 1.137 56 A HN 0.894 nan 8.150 nan 0.000 0.527 57 M N 3.388 123.189 119.600 0.334 0.000 3.344 57 M HA 0.131 4.611 4.480 -0.000 0.000 0.224 57 M C 0.096 176.517 176.300 0.202 0.000 1.164 57 M CA -0.168 55.309 55.300 0.294 0.000 1.135 57 M CB -0.106 32.721 32.600 0.379 0.000 1.228 57 M HN 0.632 nan 8.290 nan 0.000 0.586 58 K N 0.859 121.338 120.400 0.131 0.000 2.580 58 K HA 0.031 4.351 4.320 -0.000 0.000 0.278 58 K C 1.033 177.685 176.600 0.087 0.000 0.960 58 K CA 1.496 57.832 56.287 0.081 0.000 0.988 58 K CB 0.270 32.799 32.500 0.047 0.000 0.887 58 K HN 0.734 nan 8.250 nan 0.000 0.509 59 G N 2.498 111.340 108.800 0.070 0.000 2.611 59 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.301 59 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.301 59 G C -0.318 174.648 174.900 0.111 0.000 1.233 59 G CA 1.036 46.180 45.100 0.073 0.000 0.993 59 G HN 0.655 nan 8.290 nan 0.000 0.553 60 K N 0.117 120.565 120.400 0.081 0.000 3.084 60 K HA 0.544 4.864 4.320 -0.000 0.000 0.210 60 K C 0.486 177.119 176.600 0.056 0.000 1.137 60 K CA -0.422 55.911 56.287 0.077 0.000 1.010 60 K CB 0.762 33.297 32.500 0.058 0.000 0.806 60 K HN 0.505 nan 8.250 nan 0.000 0.460 61 K N 1.063 121.499 120.400 0.060 0.000 2.188 61 K HA 0.043 4.363 4.320 -0.000 0.000 0.246 61 K C -0.240 176.380 176.600 0.032 0.000 1.026 61 K CA 0.035 56.343 56.287 0.034 0.000 0.871 61 K CB 0.389 32.901 32.500 0.021 0.000 1.042 61 K HN 0.252 nan 8.250 nan 0.000 0.509 62 E N 2.329 122.533 120.200 0.006 0.000 2.437 62 E HA 0.177 4.527 4.350 -0.000 0.000 0.238 62 E C -1.607 174.978 176.600 -0.025 0.000 0.969 62 E CA -0.586 55.817 56.400 0.004 0.000 0.759 62 E CB 0.227 29.926 29.700 -0.002 0.000 1.283 62 E HN 0.382 nan 8.360 nan 0.000 0.416 63 N N 1.980 120.664 118.700 -0.026 0.000 2.446 63 N HA 0.192 4.932 4.740 -0.000 0.000 0.265 63 N C 0.256 175.754 175.510 -0.021 0.000 0.975 63 N CA -0.392 52.586 53.050 -0.119 0.000 0.928 63 N CB 1.633 39.873 38.487 -0.411 0.000 1.160 63 N HN 0.385 nan 8.380 nan 0.000 0.495 64 T N 0.175 114.712 114.554 -0.027 0.000 2.895 64 T HA 0.416 4.766 4.350 -0.000 0.000 0.386 64 T C 0.229 174.967 174.700 0.063 0.000 1.112 64 T CA -0.116 61.994 62.100 0.016 0.000 1.070 64 T CB 0.218 69.083 68.868 -0.005 0.000 1.319 64 T HN 0.281 nan 8.240 nan 0.000 0.519 65 L N -1.518 119.738 121.223 0.056 0.000 2.720 65 L HA 0.637 4.977 4.340 -0.000 0.000 0.261 65 L C -0.969 175.923 176.870 0.037 0.000 1.046 65 L CA -1.416 53.471 54.840 0.079 0.000 0.886 65 L CB 2.364 44.478 42.059 0.091 0.000 1.493 65 L HN 0.574 nan 8.230 nan 0.000 0.407 66 R N 0.557 121.078 120.500 0.035 0.000 2.686 66 R HA 0.636 4.976 4.340 -0.000 0.000 0.286 66 R C -1.082 175.211 176.300 -0.010 0.000 0.969 66 R CA -0.384 55.725 56.100 0.015 0.000 0.898 66 R CB 2.058 32.373 30.300 0.024 0.000 1.183 66 R HN 0.419 nan 8.270 nan 0.000 0.456 67 I N 4.648 125.197 120.570 -0.034 0.000 2.316 67 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 67 I C -0.232 175.833 176.117 -0.087 0.000 1.107 67 I CA -0.208 61.007 61.300 -0.141 0.000 1.219 67 I CB 0.121 37.985 38.000 -0.226 0.000 1.455 67 I HN 0.315 nan 8.210 nan 0.000 0.498 68 L N 3.995 125.191 121.223 -0.044 0.000 2.479 68 L HA 0.409 4.749 4.340 -0.000 0.000 0.248 68 L C -0.005 176.915 176.870 0.083 0.000 1.205 68 L CA -0.172 54.697 54.840 0.047 0.000 0.817 68 L CB 0.447 42.543 42.059 0.061 0.000 1.162 68 L HN 0.413 nan 8.230 nan 0.000 0.486 69 D N -1.129 119.378 120.400 0.178 0.000 2.964 69 D HA 0.508 5.148 4.640 -0.000 0.000 0.234 69 D C -0.278 176.111 176.300 0.148 0.000 1.223 69 D CA -0.341 53.809 54.000 0.251 0.000 0.889 69 D CB 2.216 43.224 40.800 0.347 0.000 1.609 69 D HN 0.508 nan 8.370 nan 0.000 0.523 70 A N 2.840 125.726 122.820 0.111 0.000 2.259 70 A HA 0.201 4.521 4.320 -0.000 0.000 0.213 70 A C 1.251 178.854 177.584 0.032 0.000 1.209 70 A CA 0.224 52.302 52.037 0.067 0.000 0.910 70 A CB 0.032 19.070 19.000 0.063 0.000 0.946 70 A HN 0.503 nan 8.150 nan 0.000 0.497 71 T N 0.130 114.684 114.554 -0.001 0.000 2.589 71 T HA -0.027 4.323 4.350 -0.000 0.000 0.342 71 T C 0.666 175.355 174.700 -0.019 0.000 1.044 71 T CA 0.618 62.693 62.100 -0.042 0.000 1.020 71 T CB -0.046 68.741 68.868 -0.135 0.000 1.070 71 T HN 0.480 nan 8.240 nan 0.000 0.524 72 N N 1.168 119.851 118.700 -0.029 0.000 2.273 72 N HA 0.149 4.889 4.740 -0.000 0.000 0.231 72 N C -0.213 175.294 175.510 -0.004 0.000 1.134 72 N CA -0.218 52.828 53.050 -0.006 0.000 0.856 72 N CB 0.052 38.536 38.487 -0.005 0.000 1.068 72 N HN 0.574 nan 8.380 nan 0.000 0.510 73 N N 0.544 119.229 118.700 -0.025 0.000 2.828 73 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 73 N C -0.582 174.922 175.510 -0.009 0.000 1.044 73 N CA 0.701 53.750 53.050 -0.002 0.000 0.851 73 N CB -1.184 37.344 38.487 0.068 0.000 1.136 73 N HN 0.452 nan 8.380 nan 0.000 0.572 74 Q N 0.289 120.063 119.800 -0.043 0.000 3.141 74 Q HA 0.220 4.560 4.340 -0.000 0.000 0.304 74 Q C -0.442 175.533 176.000 -0.043 0.000 1.305 74 Q CA 0.514 56.300 55.803 -0.028 0.000 0.929 74 Q CB -0.103 28.617 28.738 -0.030 0.000 1.701 74 Q HN 0.433 nan 8.270 nan 0.000 0.483 75 L N 0.157 121.370 121.223 -0.017 0.000 2.401 75 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 75 L C -2.380 174.589 176.870 0.165 0.000 0.991 75 L CA -2.814 52.039 54.840 0.021 0.000 0.818 75 L CB 1.724 43.669 42.059 -0.190 0.000 1.321 75 L HN 0.028 nan 8.230 nan 0.000 0.413 76 P HA -0.088 nan 4.420 nan 0.000 0.263 76 P C -0.382 176.990 177.300 0.119 0.000 1.162 76 P CA 0.293 63.449 63.100 0.094 0.000 0.758 76 P CB 0.414 32.145 31.700 0.051 0.000 0.773 77 Q N 1.609 121.434 119.800 0.042 0.000 2.189 77 Q HA 0.013 4.353 4.340 -0.000 0.000 0.223 77 Q C 0.704 176.666 176.000 -0.064 0.000 0.828 77 Q CA 0.404 56.205 55.803 -0.003 0.000 0.967 77 Q CB 0.242 28.990 28.738 0.018 0.000 1.139 77 Q HN 0.580 nan 8.270 nan 0.000 0.497 78 D N 0.732 121.091 120.400 -0.067 0.000 2.277 78 D HA -0.052 4.588 4.640 -0.000 0.000 0.209 78 D C 0.992 177.196 176.300 -0.160 0.000 0.970 78 D CA 0.501 54.444 54.000 -0.096 0.000 0.874 78 D CB 0.284 41.040 40.800 -0.073 0.000 0.982 78 D HN 0.218 nan 8.370 nan 0.000 0.504 79 R N -0.521 119.881 120.500 -0.164 0.000 3.045 79 R HA 0.605 4.945 4.340 -0.000 0.000 0.245 79 R C -0.775 175.400 176.300 -0.208 0.000 1.333 79 R CA -0.929 55.025 56.100 -0.244 0.000 1.036 79 R CB 1.030 31.191 30.300 -0.232 0.000 1.340 79 R HN -0.201 nan 8.270 nan 0.000 0.488 80 E N 0.357 120.410 120.200 -0.245 0.000 2.283 80 E HA 0.293 4.643 4.350 -0.000 0.000 0.271 80 E C -0.893 175.755 176.600 0.080 0.000 1.031 80 E CA -0.743 55.599 56.400 -0.096 0.000 0.868 80 E CB 1.853 31.465 29.700 -0.146 0.000 1.094 80 E HN 0.362 nan 8.360 nan 0.000 0.401 81 S N 2.107 117.971 115.700 0.272 0.000 2.622 81 S HA 0.168 4.638 4.470 -0.000 0.000 0.283 81 S C -0.592 174.221 174.600 0.354 0.000 1.197 81 S CA -0.632 57.751 58.200 0.305 0.000 1.146 81 S CB 0.187 63.604 63.200 0.361 0.000 1.007 81 S HN 0.349 nan 8.310 nan 0.000 0.478 82 L N 4.268 125.573 121.223 0.136 0.000 2.593 82 L HA 0.245 4.585 4.340 -0.000 0.000 0.287 82 L C -0.981 175.804 176.870 -0.141 0.000 1.243 82 L CA 1.349 56.094 54.840 -0.157 0.000 0.890 82 L CB -0.247 41.442 42.059 -0.617 0.000 1.134 82 L HN 0.450 nan 8.230 nan 0.000 0.502 83 F N 3.155 122.907 119.950 -0.331 0.000 2.764 83 F HA 0.626 5.153 4.527 -0.000 0.000 0.347 83 F C -1.046 174.457 175.800 -0.495 0.000 1.151 83 F CA -0.472 57.394 58.000 -0.223 0.000 1.021 83 F CB 1.341 40.367 39.000 0.044 0.000 1.438 83 F HN 0.368 nan 8.300 nan 0.000 0.516 84 W N 1.860 123.335 121.300 0.292 0.000 2.968 84 W HA 0.655 5.315 4.660 0.000 0.000 0.337 84 W C -1.180 175.408 176.519 0.116 0.000 1.060 84 W CA -0.425 57.012 57.345 0.153 0.000 1.240 84 W CB 1.644 31.154 29.460 0.083 0.000 1.370 84 W HN 0.015 nan 8.180 nan 0.000 0.459 85 M N 3.222 122.994 119.600 0.288 0.000 2.300 85 M HA 0.418 4.898 4.480 -0.000 0.000 0.348 85 M C -0.814 175.469 176.300 -0.029 0.000 1.151 85 M CA -0.420 54.925 55.300 0.075 0.000 1.046 85 M CB 1.395 34.004 32.600 0.015 0.000 1.647 85 M HN 0.369 nan 8.290 nan 0.000 0.451 86 N N 1.542 120.070 118.700 -0.287 0.000 2.500 86 N HA 0.385 5.125 4.740 -0.000 0.000 0.291 86 N C -1.564 173.564 175.510 -0.638 0.000 1.092 86 N CA -0.479 52.333 53.050 -0.396 0.000 0.890 86 N CB 2.196 40.461 38.487 -0.370 0.000 1.466 86 N HN 0.244 nan 8.380 nan 0.000 0.507 87 V N 2.036 121.717 119.914 -0.388 0.000 2.364 87 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 87 V C 0.064 175.979 176.094 -0.299 0.000 1.036 87 V CA -0.401 61.686 62.300 -0.356 0.000 0.880 87 V CB 0.874 32.575 31.823 -0.203 0.000 0.991 87 V HN 0.542 nan 8.190 nan 0.000 0.460 88 K N 4.244 124.458 120.400 -0.310 0.000 2.535 88 K HA 0.668 4.988 4.320 -0.000 0.000 0.253 88 K C -0.285 176.284 176.600 -0.051 0.000 0.953 88 K CA -0.580 55.632 56.287 -0.125 0.000 0.863 88 K CB 1.480 33.991 32.500 0.018 0.000 1.111 88 K HN 0.726 nan 8.250 nan 0.000 0.431 89 A N 6.856 129.635 122.820 -0.068 0.000 3.015 89 A HA 0.277 4.597 4.320 -0.000 0.000 0.293 89 A C 0.212 177.872 177.584 0.127 0.000 1.572 89 A CA -0.619 51.410 52.037 -0.015 0.000 1.274 89 A CB -0.718 18.185 19.000 -0.161 0.000 1.156 89 A HN 0.847 nan 8.150 nan 0.000 0.562 90 I N 3.776 124.421 120.570 0.125 0.000 3.076 90 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 90 I C -1.663 174.563 176.117 0.181 0.000 1.204 90 I CA -0.532 60.850 61.300 0.137 0.000 1.370 90 I CB 0.082 38.142 38.000 0.100 0.000 1.444 90 I HN 0.421 nan 8.210 nan 0.000 0.549 91 P HA 0.049 nan 4.420 nan 0.000 0.271 91 P C -0.451 176.861 177.300 0.021 0.000 1.226 91 P CA -0.163 63.032 63.100 0.159 0.000 0.765 91 P CB 0.805 32.639 31.700 0.224 0.000 0.835 92 S N 4.707 120.376 115.700 -0.052 0.000 2.510 92 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 92 S C 0.777 175.348 174.600 -0.049 0.000 1.284 92 S CA -0.460 57.716 58.200 -0.040 0.000 1.059 92 S CB -0.007 63.164 63.200 -0.048 0.000 0.901 92 S HN 0.551 nan 8.310 nan 0.000 0.491 93 M N 3.811 123.397 119.600 -0.023 0.000 2.286 93 M HA -0.077 4.403 4.480 -0.000 0.000 0.365 93 M C -0.123 176.158 176.300 -0.031 0.000 1.443 93 M CA 0.190 55.478 55.300 -0.020 0.000 0.951 93 M CB 0.128 32.723 32.600 -0.009 0.000 1.961 93 M HN 0.596 nan 8.290 nan 0.000 0.468 94 D N 4.762 125.142 120.400 -0.033 0.000 2.058 94 D HA 0.109 4.749 4.640 -0.000 0.000 0.258 94 D C -0.484 175.802 176.300 -0.023 0.000 1.192 94 D CA 0.687 54.666 54.000 -0.035 0.000 0.967 94 D CB 0.332 41.113 40.800 -0.031 0.000 1.217 94 D HN 0.456 nan 8.370 nan 0.000 0.515 95 K N -1.005 119.383 120.400 -0.019 0.000 2.950 95 K HA 0.506 4.826 4.320 -0.000 0.000 0.199 95 K C -0.496 176.098 176.600 -0.010 0.000 1.144 95 K CA -0.331 55.948 56.287 -0.014 0.000 0.983 95 K CB 1.387 33.879 32.500 -0.014 0.000 1.187 95 K HN 0.230 nan 8.250 nan 0.000 0.595 96 S N 0.024 115.719 115.700 -0.008 0.000 2.455 96 S HA -0.046 4.424 4.470 -0.000 0.000 0.110 96 S C 0.428 175.026 174.600 -0.004 0.000 0.603 96 S CA -0.176 58.021 58.200 -0.006 0.000 1.510 96 S CB -0.187 63.009 63.200 -0.006 0.000 0.940 96 S HN 0.227 nan 8.310 nan 0.000 0.267 97 K N 2.690 123.087 120.400 -0.004 0.000 2.365 97 K HA 0.175 4.495 4.320 -0.000 0.000 0.199 97 K C 1.952 178.551 176.600 -0.002 0.000 1.045 97 K CA 0.552 56.838 56.287 -0.002 0.000 0.962 97 K CB -0.558 31.941 32.500 -0.001 0.000 0.759 97 K HN 0.510 nan 8.250 nan 0.000 0.469 98 L N 2.313 123.534 121.223 -0.003 0.000 2.137 98 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 98 L C 1.213 178.082 176.870 -0.002 0.000 1.085 98 L CA 2.290 57.128 54.840 -0.003 0.000 0.760 98 L CB -1.188 40.868 42.059 -0.004 0.000 0.893 98 L HN 0.212 nan 8.230 nan 0.000 0.434 99 T N -2.557 111.996 114.554 -0.002 0.000 3.332 99 T HA 0.331 4.681 4.350 -0.000 0.000 0.246 99 T C 0.242 174.941 174.700 -0.000 0.000 0.943 99 T CA -0.451 61.648 62.100 -0.001 0.000 0.922 99 T CB 0.030 68.897 68.868 -0.001 0.000 1.086 99 T HN 0.516 nan 8.240 nan 0.000 0.590 100 E N 0.309 120.509 120.200 0.000 0.000 2.454 100 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 100 E C -1.303 175.298 176.600 0.001 0.000 1.029 100 E CA -1.211 55.190 56.400 0.001 0.000 0.831 100 E CB 0.827 30.528 29.700 0.001 0.000 1.405 100 E HN 0.066 nan 8.360 nan 0.000 0.463 101 N N 1.591 120.292 118.700 0.002 0.000 2.895 101 N HA 0.072 4.812 4.740 -0.000 0.000 0.277 101 N C -0.519 174.993 175.510 0.004 0.000 1.185 101 N CA 0.071 53.123 53.050 0.002 0.000 1.106 101 N CB 0.108 38.596 38.487 0.002 0.000 1.422 101 N HN 0.388 nan 8.380 nan 0.000 0.521 102 T N -1.589 112.967 114.554 0.004 0.000 2.770 102 T HA 0.493 4.843 4.350 -0.000 0.000 0.281 102 T C -0.016 174.689 174.700 0.008 0.000 0.981 102 T CA -0.715 61.388 62.100 0.006 0.000 0.955 102 T CB 0.918 69.789 68.868 0.005 0.000 1.060 102 T HN 0.169 nan 8.240 nan 0.000 0.531 103 L N 0.534 121.763 121.223 0.010 0.000 2.628 103 L HA 0.385 4.725 4.340 -0.000 0.000 0.258 103 L C -0.827 176.054 176.870 0.019 0.000 1.027 103 L CA -0.213 54.635 54.840 0.013 0.000 0.910 103 L CB 1.525 43.591 42.059 0.011 0.000 1.157 103 L HN 0.867 nan 8.230 nan 0.000 0.452 104 Q N 3.520 123.333 119.800 0.022 0.000 2.290 104 Q HA 0.675 5.015 4.340 -0.000 0.000 0.259 104 Q C -1.099 174.926 176.000 0.041 0.000 0.941 104 Q CA -0.559 55.264 55.803 0.033 0.000 0.912 104 Q CB 1.342 30.098 28.738 0.030 0.000 1.244 104 Q HN 0.705 nan 8.270 nan 0.000 0.441 105 L N 1.408 122.661 121.223 0.050 0.000 2.431 105 L HA 0.758 5.098 4.340 -0.000 0.000 0.260 105 L C -0.122 176.790 176.870 0.069 0.000 1.098 105 L CA -0.887 53.982 54.840 0.048 0.000 0.800 105 L CB 1.268 43.348 42.059 0.035 0.000 1.210 105 L HN 0.683 nan 8.230 nan 0.000 0.465 106 A N 1.926 124.777 122.820 0.053 0.000 3.266 106 A HA 0.494 4.814 4.320 -0.000 0.000 0.310 106 A C -0.642 176.951 177.584 0.015 0.000 1.066 106 A CA -0.494 51.575 52.037 0.054 0.000 0.839 106 A CB -0.170 18.874 19.000 0.073 0.000 1.192 106 A HN 0.433 nan 8.150 nan 0.000 0.496 107 I N 1.889 122.452 120.570 -0.011 0.000 2.828 107 I HA -0.034 4.136 4.170 -0.000 0.000 0.292 107 I C 0.405 176.491 176.117 -0.052 0.000 1.206 107 I CA 1.169 62.450 61.300 -0.031 0.000 1.420 107 I CB -0.197 37.776 38.000 -0.044 0.000 1.368 107 I HN 0.444 nan 8.210 nan 0.000 0.556 108 I N 5.213 125.757 120.570 -0.042 0.000 2.822 108 I HA 0.538 4.708 4.170 -0.000 0.000 0.312 108 I C 0.103 176.176 176.117 -0.074 0.000 1.011 108 I CA -0.605 60.656 61.300 -0.065 0.000 1.105 108 I CB 1.784 39.762 38.000 -0.036 0.000 1.291 108 I HN 0.621 nan 8.210 nan 0.000 0.474 109 S N 3.194 118.835 115.700 -0.098 0.000 2.542 109 S HA 0.658 5.128 4.470 -0.000 0.000 0.293 109 S C -0.692 173.869 174.600 -0.066 0.000 1.089 109 S CA -0.963 57.193 58.200 -0.074 0.000 0.961 109 S CB 2.387 65.545 63.200 -0.070 0.000 1.062 109 S HN 0.660 nan 8.310 nan 0.000 0.483 110 R N 1.770 122.256 120.500 -0.022 0.000 2.435 110 R HA 0.581 4.921 4.340 -0.000 0.000 0.308 110 R C -0.778 175.625 176.300 0.173 0.000 0.975 110 R CA -0.645 55.479 56.100 0.041 0.000 0.867 110 R CB 0.637 30.885 30.300 -0.086 0.000 1.171 110 R HN 0.916 nan 8.270 nan 0.000 0.470 111 I N -0.234 120.477 120.570 0.235 0.000 2.982 111 I HA 0.562 4.732 4.170 -0.000 0.000 0.312 111 I C -0.598 175.649 176.117 0.217 0.000 1.041 111 I CA -1.274 60.144 61.300 0.196 0.000 1.053 111 I CB 1.877 39.913 38.000 0.060 0.000 1.248 111 I HN 0.191 nan 8.210 nan 0.000 0.471 112 K N 3.000 123.391 120.400 -0.015 0.000 2.227 112 K HA 0.428 4.748 4.320 -0.000 0.000 0.280 112 K C -1.040 175.434 176.600 -0.209 0.000 1.041 112 K CA -0.501 55.617 56.287 -0.282 0.000 0.905 112 K CB 1.996 34.230 32.500 -0.443 0.000 1.068 112 K HN 0.536 nan 8.250 nan 0.000 0.470 113 L N 4.994 126.162 121.223 -0.091 0.000 2.445 113 L HA 0.252 4.592 4.340 -0.000 0.000 0.252 113 L C -1.380 175.669 176.870 0.298 0.000 1.105 113 L CA -0.573 54.310 54.840 0.072 0.000 0.943 113 L CB 0.084 42.204 42.059 0.101 0.000 1.277 113 L HN 0.315 nan 8.230 nan 0.000 0.465 114 Y N 3.072 123.417 120.300 0.076 0.000 2.637 114 Y HA 0.066 4.616 4.550 -0.000 0.000 0.350 114 Y C -0.068 175.976 175.900 0.240 0.000 1.069 114 Y CA -0.531 57.659 58.100 0.151 0.000 1.397 114 Y CB -0.240 38.303 38.460 0.138 0.000 1.163 114 Y HN 0.501 nan 8.280 nan 0.000 0.527 115 Y N 5.260 125.736 120.300 0.294 0.000 2.620 115 Y HA 0.239 4.789 4.550 0.000 0.000 0.352 115 Y C 0.334 176.353 175.900 0.197 0.000 1.140 115 Y CA -0.645 57.601 58.100 0.243 0.000 1.529 115 Y CB -0.044 38.445 38.460 0.049 0.000 1.321 115 Y HN 0.512 nan 8.280 nan 0.000 0.501 116 R N 7.767 128.204 120.500 -0.104 0.000 2.221 116 R HA 0.397 4.737 4.340 -0.000 0.000 0.327 116 R C -2.763 173.311 176.300 -0.377 0.000 1.033 116 R CA -2.037 53.944 56.100 -0.199 0.000 0.887 116 R CB 0.702 31.010 30.300 0.014 0.000 1.057 116 R HN 0.412 nan 8.270 nan 0.000 0.455 117 P HA -0.008 nan 4.420 nan 0.000 0.268 117 P C -1.130 176.066 177.300 -0.174 0.000 1.204 117 P CA 0.160 63.071 63.100 -0.315 0.000 0.768 117 P CB 1.076 32.637 31.700 -0.231 0.000 0.842 118 A N 3.452 126.198 122.820 -0.123 0.000 3.078 118 A HA 0.378 4.698 4.320 -0.000 0.000 0.279 118 A C 0.554 178.111 177.584 -0.045 0.000 1.594 118 A CA 0.278 52.275 52.037 -0.066 0.000 1.301 118 A CB -0.953 18.017 19.000 -0.051 0.000 1.162 118 A HN 0.422 nan 8.150 nan 0.000 0.585 119 K N 0.783 121.155 120.400 -0.047 0.000 3.460 119 K HA 0.188 4.508 4.320 -0.000 0.000 0.151 119 K C -1.521 175.057 176.600 -0.038 0.000 1.214 119 K CA 0.139 56.406 56.287 -0.033 0.000 0.746 119 K CB -0.727 31.754 32.500 -0.032 0.000 0.933 119 K HN 0.462 nan 8.250 nan 0.000 0.424 120 L N 0.917 122.124 121.223 -0.026 0.000 2.307 120 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 120 L C 1.284 178.174 176.870 0.034 0.000 1.023 120 L CA -0.596 54.234 54.840 -0.017 0.000 0.810 120 L CB 1.717 43.754 42.059 -0.036 0.000 1.231 120 L HN 0.263 nan 8.230 nan 0.000 0.423 121 A N 3.677 126.514 122.820 0.030 0.000 1.824 121 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 121 A C 0.846 178.471 177.584 0.068 0.000 1.244 121 A CA 0.595 52.655 52.037 0.038 0.000 0.604 121 A CB -0.414 18.600 19.000 0.023 0.000 0.900 121 A HN 0.551 nan 8.150 nan 0.000 0.455 122 L N 3.175 124.453 121.223 0.091 0.000 2.678 122 L HA 0.171 4.511 4.340 -0.000 0.000 0.276 122 L C -1.946 175.012 176.870 0.146 0.000 1.142 122 L CA -1.694 53.208 54.840 0.104 0.000 0.961 122 L CB -0.177 41.952 42.059 0.116 0.000 1.291 122 L HN 0.243 nan 8.230 nan 0.000 0.476 123 P HA 0.082 nan 4.420 nan 0.000 0.271 123 P C -2.277 174.880 177.300 -0.238 0.000 1.233 123 P CA -1.195 61.901 63.100 -0.006 0.000 0.789 123 P CB -0.081 31.610 31.700 -0.014 0.000 0.951 124 P HA -0.131 nan 4.420 nan 0.000 0.236 124 P C 0.274 177.371 177.300 -0.338 0.000 1.172 124 P CA 1.073 63.786 63.100 -0.644 0.000 0.759 124 P CB -0.021 31.408 31.700 -0.452 0.000 0.843 125 D N 0.027 120.305 120.400 -0.202 0.000 2.162 125 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 125 D C 1.377 177.625 176.300 -0.086 0.000 0.964 125 D CA 1.177 55.108 54.000 -0.115 0.000 0.847 125 D CB -0.293 40.469 40.800 -0.064 0.000 0.988 125 D HN 0.240 nan 8.370 nan 0.000 0.480 126 Q N -0.498 119.252 119.800 -0.083 0.000 2.186 126 Q HA 0.481 4.821 4.340 -0.000 0.000 0.241 126 Q C 0.728 176.704 176.000 -0.039 0.000 0.849 126 Q CA -0.232 55.548 55.803 -0.039 0.000 1.053 126 Q CB 1.326 30.055 28.738 -0.014 0.000 1.146 126 Q HN 0.154 nan 8.270 nan 0.000 0.475 127 A N 0.427 123.185 122.820 -0.103 0.000 1.942 127 A HA 0.364 4.684 4.320 -0.000 0.000 0.209 127 A C 1.512 179.079 177.584 -0.027 0.000 1.214 127 A CA 0.599 52.586 52.037 -0.084 0.000 0.686 127 A CB 0.116 18.939 19.000 -0.296 0.000 0.871 127 A HN 0.290 nan 8.150 nan 0.000 0.460 128 A N 0.891 123.691 122.820 -0.034 0.000 3.117 128 A HA 0.457 4.777 4.320 -0.000 0.000 0.255 128 A C 0.446 178.109 177.584 0.130 0.000 1.583 128 A CA 0.466 52.528 52.037 0.042 0.000 1.234 128 A CB -0.957 18.064 19.000 0.036 0.000 1.076 128 A HN 0.634 nan 8.150 nan 0.000 0.653 129 E N -1.369 118.908 120.200 0.129 0.000 2.594 129 E HA 0.086 4.436 4.350 -0.000 0.000 0.173 129 E C 0.112 176.817 176.600 0.176 0.000 0.905 129 E CA -0.182 56.334 56.400 0.194 0.000 1.344 129 E CB -0.221 29.541 29.700 0.104 0.000 1.156 129 E HN 0.436 nan 8.360 nan 0.000 0.578 130 K N 0.866 121.336 120.400 0.118 0.000 2.374 130 K HA 0.235 4.555 4.320 -0.000 0.000 0.202 130 K C 0.306 176.946 176.600 0.066 0.000 1.040 130 K CA -0.498 55.842 56.287 0.088 0.000 1.085 130 K CB 0.736 33.264 32.500 0.047 0.000 0.873 130 K HN -0.035 nan 8.250 nan 0.000 0.539 131 L N 3.401 124.636 121.223 0.020 0.000 2.810 131 L HA -0.122 4.218 4.340 -0.000 0.000 0.279 131 L C -0.245 176.630 176.870 0.008 0.000 1.144 131 L CA 0.977 55.729 54.840 -0.146 0.000 0.998 131 L CB -0.209 41.538 42.059 -0.521 0.000 1.342 131 L HN 0.055 nan 8.230 nan 0.000 0.473 132 R N 4.649 125.110 120.500 -0.066 0.000 2.457 132 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 132 R C -1.027 175.229 176.300 -0.074 0.000 1.024 132 R CA -0.631 55.514 56.100 0.075 0.000 1.025 132 R CB 0.937 31.259 30.300 0.037 0.000 1.063 132 R HN 0.358 nan 8.270 nan 0.000 0.493 133 F N 0.894 120.844 119.950 0.001 0.000 2.458 133 F HA 0.397 4.924 4.527 -0.000 0.000 0.336 133 F C 1.052 176.855 175.800 0.005 0.000 1.114 133 F CA -0.801 57.200 58.000 0.003 0.000 0.987 133 F CB 1.492 40.504 39.000 0.021 0.000 1.130 133 F HN 0.295 nan 8.300 nan 0.000 0.458 134 R N 2.674 123.246 120.500 0.121 0.000 2.776 134 R HA 0.198 4.538 4.340 -0.000 0.000 0.391 134 R C -0.284 176.061 176.300 0.076 0.000 1.116 134 R CA -0.746 55.401 56.100 0.077 0.000 1.056 134 R CB 0.128 30.443 30.300 0.026 0.000 1.369 134 R HN 0.805 nan 8.270 nan 0.000 0.590 135 R N 0.189 120.765 120.500 0.126 0.000 2.538 135 R HA 0.016 4.356 4.340 -0.000 0.000 0.273 135 R C -0.754 175.584 176.300 0.063 0.000 0.967 135 R CA 0.589 56.751 56.100 0.104 0.000 1.101 135 R CB 0.323 30.700 30.300 0.128 0.000 0.908 135 R HN -0.042 nan 8.270 nan 0.000 0.411 136 S N 2.118 117.846 115.700 0.047 0.000 2.618 136 S HA 0.618 5.088 4.470 -0.000 0.000 0.284 136 S C 1.290 175.908 174.600 0.031 0.000 1.102 136 S CA -0.476 57.744 58.200 0.033 0.000 0.984 136 S CB 0.764 63.978 63.200 0.024 0.000 1.280 136 S HN 0.780 nan 8.310 nan 0.000 0.525 137 A N 2.161 124.995 122.820 0.024 0.000 1.844 137 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 137 A C 1.058 178.656 177.584 0.024 0.000 1.217 137 A CA 2.311 54.361 52.037 0.021 0.000 0.644 137 A CB -1.357 17.654 19.000 0.017 0.000 0.850 137 A HN 0.874 nan 8.150 nan 0.000 0.456 138 N N -1.182 117.531 118.700 0.022 0.000 2.453 138 N HA 0.356 5.096 4.740 -0.000 0.000 0.270 138 N C -0.655 174.872 175.510 0.027 0.000 1.195 138 N CA 0.262 53.326 53.050 0.024 0.000 0.902 138 N CB 0.742 39.241 38.487 0.019 0.000 1.186 138 N HN 0.176 nan 8.380 nan 0.000 0.510 139 S N -0.428 115.291 115.700 0.031 0.000 2.627 139 S HA 0.513 4.983 4.470 -0.000 0.000 0.283 139 S C -0.951 173.677 174.600 0.046 0.000 1.127 139 S CA -0.846 57.373 58.200 0.032 0.000 0.863 139 S CB 1.633 64.847 63.200 0.022 0.000 1.121 139 S HN 0.227 nan 8.310 nan 0.000 0.479 140 L N 2.213 123.463 121.223 0.045 0.000 2.529 140 L HA 0.295 4.635 4.340 -0.000 0.000 0.246 140 L C -0.513 176.363 176.870 0.010 0.000 1.394 140 L CA -0.202 54.677 54.840 0.066 0.000 0.906 140 L CB 0.868 42.988 42.059 0.101 0.000 1.170 140 L HN 0.669 nan 8.230 nan 0.000 0.501 141 T N 3.250 117.805 114.554 0.001 0.000 2.891 141 T HA 0.180 4.530 4.350 -0.000 0.000 0.258 141 T C 0.416 175.049 174.700 -0.111 0.000 0.942 141 T CA 0.179 62.255 62.100 -0.040 0.000 1.200 141 T CB -0.660 68.197 68.868 -0.019 0.000 0.922 141 T HN 0.246 nan 8.240 nan 0.000 0.585 142 L N 3.983 125.090 121.223 -0.193 0.000 2.326 142 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 142 L C 0.239 176.949 176.870 -0.267 0.000 1.092 142 L CA -0.652 53.958 54.840 -0.384 0.000 0.810 142 L CB 0.843 42.633 42.059 -0.449 0.000 1.153 142 L HN 0.508 nan 8.230 nan 0.000 0.439 143 I N 2.867 123.268 120.570 -0.283 0.000 2.582 143 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 143 I C -1.172 174.843 176.117 -0.170 0.000 1.066 143 I CA -0.410 60.784 61.300 -0.177 0.000 1.053 143 I CB 2.124 40.056 38.000 -0.113 0.000 1.241 143 I HN 0.681 nan 8.210 nan 0.000 0.421 144 N N 8.585 127.203 118.700 -0.136 0.000 2.399 144 N HA 0.545 5.285 4.740 -0.000 0.000 0.280 144 N C -2.480 172.976 175.510 -0.091 0.000 1.008 144 N CA -2.017 50.965 53.050 -0.113 0.000 0.894 144 N CB 2.566 40.984 38.487 -0.115 0.000 1.273 144 N HN 0.247 nan 8.380 nan 0.000 0.486 145 P HA 0.021 nan 4.420 nan 0.000 0.218 145 P C 0.113 177.386 177.300 -0.046 0.000 1.151 145 P CA 0.586 63.655 63.100 -0.052 0.000 0.850 145 P CB -0.362 31.321 31.700 -0.028 0.000 0.801 146 T N -0.215 114.339 114.554 -0.000 0.000 2.906 146 T HA 0.017 4.367 4.350 -0.000 0.000 0.329 146 T C -1.506 173.178 174.700 -0.026 0.000 1.091 146 T CA -0.655 61.488 62.100 0.072 0.000 1.127 146 T CB -0.368 68.627 68.868 0.211 0.000 1.035 146 T HN 0.097 nan 8.240 nan 0.000 0.547 147 P HA 0.146 nan 4.420 nan 0.000 0.258 147 P C -0.920 176.009 177.300 -0.619 0.000 1.403 147 P CA 0.032 62.879 63.100 -0.422 0.000 0.826 147 P CB -0.423 30.989 31.700 -0.480 0.000 1.414 148 Y N -1.444 118.753 120.300 -0.172 0.000 2.562 148 Y HA 0.404 4.954 4.550 -0.000 0.000 0.343 148 Y C 0.377 176.166 175.900 -0.185 0.000 1.025 148 Y CA -1.524 56.499 58.100 -0.128 0.000 1.082 148 Y CB 0.595 39.064 38.460 0.015 0.000 1.264 148 Y HN -0.230 nan 8.280 nan 0.000 0.478 149 Y N 2.411 122.704 120.300 -0.013 0.000 2.627 149 Y HA 0.258 4.808 4.550 0.000 0.000 0.347 149 Y C -0.019 175.969 175.900 0.147 0.000 1.099 149 Y CA -0.366 57.726 58.100 -0.013 0.000 1.408 149 Y CB -0.040 38.321 38.460 -0.166 0.000 1.247 149 Y HN 0.355 nan 8.280 nan 0.000 0.506 150 L N 4.158 125.492 121.223 0.185 0.000 2.574 150 L HA 0.030 4.370 4.340 -0.000 0.000 0.281 150 L C 0.503 177.448 176.870 0.125 0.000 1.212 150 L CA 0.002 54.917 54.840 0.125 0.000 1.082 150 L CB -0.893 41.182 42.059 0.026 0.000 1.362 150 L HN 0.548 nan 8.230 nan 0.000 0.451 151 T N 2.077 116.735 114.554 0.172 0.000 2.734 151 T HA 0.040 4.390 4.350 -0.000 0.000 0.269 151 T C 0.597 175.357 174.700 0.099 0.000 0.964 151 T CA -0.247 61.939 62.100 0.144 0.000 1.226 151 T CB 0.005 68.954 68.868 0.136 0.000 0.910 151 T HN 0.194 nan 8.240 nan 0.000 0.534 152 V N 5.178 125.135 119.914 0.072 0.000 2.397 152 V HA 0.169 4.289 4.120 -0.000 0.000 0.262 152 V C 0.991 177.139 176.094 0.091 0.000 1.047 152 V CA -0.170 62.165 62.300 0.060 0.000 1.003 152 V CB 0.427 32.249 31.823 -0.003 0.000 1.037 152 V HN 0.871 nan 8.190 nan 0.000 0.480 153 T N 3.931 118.555 114.554 0.117 0.000 2.867 153 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 153 T C 0.273 175.042 174.700 0.116 0.000 1.000 153 T CA -0.295 61.867 62.100 0.104 0.000 1.042 153 T CB 0.492 69.414 68.868 0.090 0.000 0.973 153 T HN 0.932 nan 8.240 nan 0.000 0.465 154 E N 1.206 121.462 120.200 0.092 0.000 2.271 154 E HA -0.182 4.168 4.350 -0.000 0.000 0.223 154 E C -0.442 176.226 176.600 0.114 0.000 1.223 154 E CA -0.093 56.360 56.400 0.087 0.000 0.704 154 E CB -1.423 28.322 29.700 0.075 0.000 1.194 154 E HN 0.414 nan 8.360 nan 0.000 0.375 155 L N 1.815 123.110 121.223 0.120 0.000 2.583 155 L HA 0.031 4.371 4.340 -0.000 0.000 0.280 155 L C 0.099 177.048 176.870 0.131 0.000 1.261 155 L CA 0.598 55.528 54.840 0.150 0.000 1.164 155 L CB -0.347 41.785 42.059 0.122 0.000 1.402 155 L HN 0.145 nan 8.230 nan 0.000 0.443 156 N N 3.077 121.855 118.700 0.130 0.000 2.530 156 N HA 0.646 5.386 4.740 -0.000 0.000 0.283 156 N C -0.119 175.444 175.510 0.089 0.000 1.238 156 N CA 0.087 53.191 53.050 0.090 0.000 0.971 156 N CB 1.674 40.198 38.487 0.061 0.000 1.195 156 N HN 0.401 nan 8.380 nan 0.000 0.583 157 A N -1.009 121.842 122.820 0.052 0.000 2.585 157 A HA 0.506 4.826 4.320 -0.000 0.000 0.281 157 A C 0.886 178.474 177.584 0.006 0.000 0.945 157 A CA 0.267 52.320 52.037 0.026 0.000 1.031 157 A CB -0.574 18.445 19.000 0.032 0.000 1.221 157 A HN 0.811 nan 8.150 nan 0.000 0.496 158 G N -0.344 108.461 108.800 0.008 0.000 2.189 158 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 158 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 158 G C 0.885 175.788 174.900 0.005 0.000 0.975 158 G CA 1.957 47.056 45.100 -0.001 0.000 0.644 158 G HN 1.776 nan 8.290 nan 0.000 0.537 159 T N -3.623 110.938 114.554 0.012 0.000 3.550 159 T HA 0.406 4.756 4.350 -0.000 0.000 0.186 159 T C 0.510 175.222 174.700 0.020 0.000 0.864 159 T CA 0.530 62.638 62.100 0.013 0.000 0.981 159 T CB 0.664 69.538 68.868 0.010 0.000 1.099 159 T HN 0.425 nan 8.240 nan 0.000 0.308 160 R N 2.133 122.648 120.500 0.025 0.000 2.242 160 R HA 0.625 4.965 4.340 -0.000 0.000 0.334 160 R C -0.550 175.773 176.300 0.040 0.000 1.071 160 R CA -0.361 55.757 56.100 0.030 0.000 0.922 160 R CB 0.466 30.784 30.300 0.030 0.000 1.023 160 R HN 0.444 nan 8.270 nan 0.000 0.458 161 V N 6.772 126.709 119.914 0.038 0.000 2.583 161 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 161 V C -0.099 176.023 176.094 0.047 0.000 1.051 161 V CA -0.059 62.269 62.300 0.046 0.000 1.010 161 V CB 0.514 32.360 31.823 0.040 0.000 0.988 161 V HN 0.726 nan 8.190 nan 0.000 0.478 162 L N 3.346 124.603 121.223 0.058 0.000 2.422 162 L HA 0.680 5.020 4.340 -0.000 0.000 0.263 162 L C -0.419 176.482 176.870 0.051 0.000 1.110 162 L CA -1.056 53.816 54.840 0.054 0.000 1.065 162 L CB 0.916 43.013 42.059 0.063 0.000 1.701 162 L HN 0.560 nan 8.230 nan 0.000 0.548 163 E N 0.785 121.012 120.200 0.046 0.000 2.301 163 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 163 E C -1.023 175.606 176.600 0.049 0.000 1.030 163 E CA -0.367 56.059 56.400 0.043 0.000 0.852 163 E CB 0.629 30.350 29.700 0.034 0.000 1.060 163 E HN 0.279 nan 8.360 nan 0.000 0.401 164 N N 2.956 121.688 118.700 0.052 0.000 2.401 164 N HA 0.313 5.053 4.740 -0.000 0.000 0.255 164 N C -0.873 174.671 175.510 0.057 0.000 1.110 164 N CA -0.092 52.994 53.050 0.059 0.000 0.949 164 N CB 1.316 39.842 38.487 0.066 0.000 1.110 164 N HN 0.496 nan 8.380 nan 0.000 0.490 165 A N 1.715 124.564 122.820 0.049 0.000 2.281 165 A HA 0.522 4.842 4.320 -0.000 0.000 0.329 165 A C -0.088 177.540 177.584 0.073 0.000 1.122 165 A CA -0.661 51.407 52.037 0.053 0.000 0.850 165 A CB 0.739 19.755 19.000 0.028 0.000 1.207 165 A HN 0.550 nan 8.150 nan 0.000 0.495 166 L N 2.251 123.536 121.223 0.104 0.000 2.475 166 L HA 0.359 4.699 4.340 -0.000 0.000 0.253 166 L C -0.476 176.502 176.870 0.180 0.000 1.137 166 L CA -0.123 54.815 54.840 0.163 0.000 1.058 166 L CB -0.043 42.121 42.059 0.175 0.000 1.382 166 L HN 0.344 nan 8.230 nan 0.000 0.416 167 V N 6.290 126.258 119.914 0.090 0.000 2.441 167 V HA 0.073 4.193 4.120 -0.000 0.000 0.279 167 V C -1.547 174.558 176.094 0.019 0.000 0.990 167 V CA -0.875 61.434 62.300 0.016 0.000 1.116 167 V CB -0.813 30.964 31.823 -0.076 0.000 0.977 167 V HN 0.603 nan 8.190 nan 0.000 0.470 168 P HA 0.196 nan 4.420 nan 0.000 0.272 168 P C -2.732 174.299 177.300 -0.450 0.000 1.240 168 P CA -1.917 60.981 63.100 -0.336 0.000 0.791 168 P CB -0.013 31.618 31.700 -0.115 0.000 0.978 169 P HA 0.040 nan 4.420 nan 0.000 0.262 169 P C 0.862 178.002 177.300 -0.267 0.000 1.199 169 P CA 0.900 63.727 63.100 -0.455 0.000 0.763 169 P CB -0.233 31.145 31.700 -0.536 0.000 0.790 170 M N 0.262 119.754 119.600 -0.181 0.000 2.820 170 M HA -0.281 4.199 4.480 -0.000 0.000 0.153 170 M C 1.228 177.461 176.300 -0.112 0.000 0.690 170 M CA 2.038 57.264 55.300 -0.124 0.000 0.582 170 M CB -1.985 30.547 32.600 -0.113 0.000 2.135 170 M HN 0.570 nan 8.290 nan 0.000 0.263 171 G N 0.121 108.840 108.800 -0.133 0.000 2.608 171 G HA2 0.415 4.375 3.960 -0.000 0.000 0.212 171 G HA3 0.415 4.375 3.960 -0.000 0.000 0.212 171 G C -0.071 174.771 174.900 -0.096 0.000 1.572 171 G CA 0.675 45.714 45.100 -0.101 0.000 1.064 171 G HN 0.672 nan 8.290 nan 0.000 0.556 172 E N -4.040 116.113 120.200 -0.078 0.000 2.429 172 E HA 0.583 4.933 4.350 -0.000 0.000 0.277 172 E C -1.619 174.948 176.600 -0.055 0.000 1.130 172 E CA -0.918 55.433 56.400 -0.082 0.000 0.875 172 E CB 0.855 30.503 29.700 -0.088 0.000 1.443 172 E HN 0.448 nan 8.360 nan 0.000 0.444 173 S N -0.887 114.774 115.700 -0.066 0.000 2.611 173 S HA 0.767 5.237 4.470 -0.000 0.000 0.268 173 S C -1.325 173.240 174.600 -0.058 0.000 1.156 173 S CA -0.214 57.962 58.200 -0.039 0.000 0.817 173 S CB 1.691 64.885 63.200 -0.009 0.000 1.122 173 S HN 0.940 nan 8.310 nan 0.000 0.466 174 T N -1.988 112.547 114.554 -0.031 0.000 2.787 174 T HA 0.855 5.205 4.350 -0.000 0.000 0.297 174 T C -1.522 173.176 174.700 -0.003 0.000 1.221 174 T CA -0.714 61.369 62.100 -0.028 0.000 1.006 174 T CB 1.134 69.990 68.868 -0.020 0.000 1.328 174 T HN 0.523 nan 8.240 nan 0.000 0.509 175 V N 0.917 120.836 119.914 0.009 0.000 2.841 175 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 175 V C -0.442 175.669 176.094 0.028 0.000 1.090 175 V CA -1.233 61.081 62.300 0.022 0.000 0.930 175 V CB 2.056 33.899 31.823 0.033 0.000 1.014 175 V HN 1.082 nan 8.190 nan 0.000 0.425 176 K N 3.431 123.846 120.400 0.026 0.000 2.319 176 K HA 0.062 4.382 4.320 -0.000 0.000 0.277 176 K C -0.641 175.979 176.600 0.032 0.000 1.111 176 K CA 0.119 56.421 56.287 0.026 0.000 1.093 176 K CB -0.351 32.161 32.500 0.021 0.000 0.910 176 K HN 0.525 nan 8.250 nan 0.000 0.452 177 L N 8.311 129.556 121.223 0.036 0.000 2.363 177 L HA 0.340 4.680 4.340 -0.000 0.000 0.286 177 L C -1.975 174.915 176.870 0.034 0.000 1.106 177 L CA -2.052 52.814 54.840 0.043 0.000 0.859 177 L CB 0.875 42.966 42.059 0.053 0.000 1.223 177 L HN 0.582 nan 8.230 nan 0.000 0.446 178 P HA -0.110 nan 4.420 nan 0.000 0.229 178 P C 0.600 177.914 177.300 0.023 0.000 1.147 178 P CA 1.026 64.141 63.100 0.025 0.000 0.766 178 P CB 0.090 31.804 31.700 0.024 0.000 0.775 179 S N -2.556 113.159 115.700 0.026 0.000 3.380 179 S HA -0.182 4.288 4.470 -0.000 0.000 0.300 179 S C 0.545 175.157 174.600 0.020 0.000 1.255 179 S CA 1.335 59.549 58.200 0.023 0.000 0.963 179 S CB -1.790 61.422 63.200 0.019 0.000 1.106 179 S HN 0.391 nan 8.310 nan 0.000 0.629 180 D N -0.209 120.204 120.400 0.021 0.000 2.469 180 D HA 0.484 5.124 4.640 -0.000 0.000 0.213 180 D C 1.311 177.622 176.300 0.019 0.000 1.135 180 D CA 0.566 54.577 54.000 0.018 0.000 0.834 180 D CB 0.010 40.821 40.800 0.017 0.000 1.009 180 D HN 0.511 nan 8.370 nan 0.000 0.507 181 A N 0.271 123.105 122.820 0.024 0.000 2.251 181 A HA 0.516 4.836 4.320 -0.000 0.000 0.209 181 A C 1.770 179.363 177.584 0.015 0.000 1.187 181 A CA 0.920 52.972 52.037 0.025 0.000 0.823 181 A CB -0.289 18.734 19.000 0.039 0.000 0.846 181 A HN 0.229 nan 8.150 nan 0.000 0.486 182 G N -0.518 108.289 108.800 0.013 0.000 2.846 182 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.317 182 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.317 182 G C 0.788 175.690 174.900 0.002 0.000 1.210 182 G CA 0.977 46.081 45.100 0.005 0.000 0.972 182 G HN 1.173 nan 8.290 nan 0.000 0.567 183 S N -0.460 115.233 115.700 -0.010 0.000 2.423 183 S HA 0.097 4.567 4.470 -0.000 0.000 0.243 183 S C 0.041 174.607 174.600 -0.057 0.000 0.939 183 S CA 0.455 58.640 58.200 -0.025 0.000 1.552 183 S CB 0.178 63.366 63.200 -0.021 0.000 1.245 183 S HN 0.986 nan 8.310 nan 0.000 0.635 184 N N 3.988 122.659 118.700 -0.048 0.000 2.394 184 N HA 0.012 4.752 4.740 -0.000 0.000 0.288 184 N C -0.193 175.257 175.510 -0.101 0.000 1.272 184 N CA 0.195 53.206 53.050 -0.065 0.000 1.004 184 N CB -0.238 38.225 38.487 -0.040 0.000 1.393 184 N HN 0.192 nan 8.380 nan 0.000 0.488 185 I N 3.077 123.537 120.570 -0.182 0.000 2.576 185 I HA 0.037 4.207 4.170 -0.000 0.000 0.288 185 I C 0.138 176.144 176.117 -0.184 0.000 1.126 185 I CA 0.503 61.609 61.300 -0.325 0.000 1.362 185 I CB -1.168 36.496 38.000 -0.561 0.000 1.419 185 I HN 0.405 nan 8.210 nan 0.000 0.533 186 T N 7.478 121.993 114.554 -0.065 0.000 2.971 186 T HA 0.650 5.000 4.350 -0.000 0.000 0.304 186 T C -0.727 174.049 174.700 0.126 0.000 1.038 186 T CA -0.514 61.562 62.100 -0.040 0.000 1.007 186 T CB 1.979 70.822 68.868 -0.041 0.000 1.055 186 T HN 0.496 nan 8.240 nan 0.000 0.451 187 Y N 0.286 120.627 120.300 0.068 0.000 2.744 187 Y HA 0.862 5.412 4.550 -0.000 0.000 0.330 187 Y C -1.325 174.620 175.900 0.076 0.000 1.263 187 Y CA -1.618 56.545 58.100 0.106 0.000 1.065 187 Y CB 1.375 39.955 38.460 0.199 0.000 1.306 187 Y HN 0.560 nan 8.280 nan 0.000 0.459 188 R N 0.193 120.921 120.500 0.381 0.000 2.680 188 R HA 0.678 5.018 4.340 -0.000 0.000 0.269 188 R C -1.580 174.884 176.300 0.272 0.000 1.026 188 R CA -0.637 55.605 56.100 0.237 0.000 0.889 188 R CB 2.380 32.746 30.300 0.109 0.000 1.241 188 R HN 1.016 nan 8.270 nan 0.000 0.463 189 T N -0.825 113.850 114.554 0.203 0.000 2.903 189 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 189 T C -0.227 174.525 174.700 0.088 0.000 1.093 189 T CA -0.769 61.418 62.100 0.146 0.000 1.002 189 T CB 1.166 70.122 68.868 0.146 0.000 1.127 189 T HN 0.373 nan 8.240 nan 0.000 0.488 190 I N 3.017 123.630 120.570 0.072 0.000 2.566 190 I HA 0.443 4.613 4.170 -0.000 0.000 0.303 190 I C 0.321 176.444 176.117 0.011 0.000 0.983 190 I CA -0.973 60.351 61.300 0.041 0.000 1.235 190 I CB 1.449 39.474 38.000 0.042 0.000 1.386 190 I HN 0.891 nan 8.210 nan 0.000 0.494 191 N N 1.689 120.367 118.700 -0.037 0.000 2.989 191 N HA 0.295 5.035 4.740 -0.000 0.000 0.338 191 N C 0.057 175.468 175.510 -0.165 0.000 1.369 191 N CA -0.691 52.289 53.050 -0.117 0.000 0.794 191 N CB 0.264 38.628 38.487 -0.205 0.000 1.359 191 N HN 0.353 nan 8.380 nan 0.000 0.609 192 D N -0.856 119.373 120.400 -0.284 0.000 2.116 192 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 192 D C 1.532 177.792 176.300 -0.067 0.000 0.998 192 D CA 1.858 55.715 54.000 -0.238 0.000 0.836 192 D CB -0.513 40.094 40.800 -0.321 0.000 0.951 192 D HN 0.460 nan 8.370 nan 0.000 0.449 193 Y N -0.167 120.114 120.300 -0.031 0.000 2.133 193 Y HA 0.210 4.760 4.550 -0.000 0.000 0.287 193 Y C 2.062 177.946 175.900 -0.026 0.000 1.134 193 Y CA 0.892 58.977 58.100 -0.026 0.000 1.133 193 Y CB -0.602 37.848 38.460 -0.018 0.000 0.987 193 Y HN 0.140 nan 8.280 nan 0.000 0.502 194 G N -1.030 107.840 108.800 0.116 0.000 2.321 194 G HA2 0.263 4.223 3.960 -0.000 0.000 0.177 194 G HA3 0.263 4.223 3.960 -0.000 0.000 0.177 194 G C -0.582 174.357 174.900 0.064 0.000 1.072 194 G CA -0.416 44.720 45.100 0.060 0.000 0.768 194 G HN 0.549 nan 8.290 nan 0.000 0.481 195 A N 0.527 123.384 122.820 0.062 0.000 2.342 195 A HA 0.860 5.180 4.320 -0.000 0.000 0.323 195 A C 0.351 177.958 177.584 0.039 0.000 1.125 195 A CA -0.652 51.420 52.037 0.059 0.000 0.785 195 A CB 0.981 20.035 19.000 0.089 0.000 1.221 195 A HN 0.736 nan 8.150 nan 0.000 0.463 196 L N 2.250 123.498 121.223 0.041 0.000 2.453 196 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 196 L C 1.214 178.108 176.870 0.039 0.000 1.182 196 L CA -0.235 54.632 54.840 0.044 0.000 0.858 196 L CB 0.663 42.747 42.059 0.042 0.000 1.120 196 L HN 0.886 nan 8.230 nan 0.000 0.474 197 T N 0.796 115.380 114.554 0.049 0.000 2.904 197 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 197 T C -2.199 172.511 174.700 0.017 0.000 1.018 197 T CA -1.756 60.367 62.100 0.038 0.000 1.075 197 T CB 1.121 70.029 68.868 0.067 0.000 0.986 197 T HN 0.393 nan 8.240 nan 0.000 0.523 198 P HA 0.093 nan 4.420 nan 0.000 0.270 198 P C -0.419 176.826 177.300 -0.092 0.000 1.227 198 P CA -0.400 62.679 63.100 -0.036 0.000 0.788 198 P CB 0.530 32.210 31.700 -0.034 0.000 0.926 199 K N 1.983 122.319 120.400 -0.106 0.000 2.360 199 K HA 0.082 4.402 4.320 -0.000 0.000 0.225 199 K C 1.037 177.486 176.600 -0.252 0.000 1.246 199 K CA 0.141 56.320 56.287 -0.181 0.000 1.198 199 K CB -0.754 31.676 32.500 -0.116 0.000 1.348 199 K HN 0.436 nan 8.250 nan 0.000 0.232 200 M N -0.060 119.324 119.600 -0.360 0.000 1.675 200 M HA 0.043 4.523 4.480 -0.000 0.000 0.143 200 M C 0.755 176.819 176.300 -0.394 0.000 1.189 200 M CA 0.470 55.584 55.300 -0.310 0.000 0.675 200 M CB 0.054 32.516 32.600 -0.229 0.000 0.986 200 M HN 0.143 nan 8.290 nan 0.000 0.353 201 T N -0.612 113.814 114.554 -0.214 0.000 2.932 201 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 201 T C -0.078 174.718 174.700 0.161 0.000 1.039 201 T CA -0.801 61.236 62.100 -0.107 0.000 1.024 201 T CB 1.573 70.411 68.868 -0.051 0.000 1.090 201 T HN 0.742 nan 8.240 nan 0.000 0.496 202 G N 0.774 109.676 108.800 0.170 0.000 2.394 202 G HA2 0.410 4.370 3.960 -0.000 0.000 0.298 202 G HA3 0.410 4.370 3.960 -0.000 0.000 0.298 202 G C 0.226 175.297 174.900 0.284 0.000 1.087 202 G CA -0.468 44.874 45.100 0.403 0.000 1.035 202 G HN 0.686 nan 8.290 nan 0.000 0.420 203 V N 5.138 125.251 119.914 0.331 0.000 2.165 203 V HA -0.059 4.061 4.120 -0.000 0.000 0.233 203 V C 1.212 177.426 176.094 0.200 0.000 1.424 203 V CA -0.258 62.162 62.300 0.199 0.000 1.454 203 V CB -1.321 30.593 31.823 0.152 0.000 1.497 203 V HN 0.786 nan 8.190 nan 0.000 0.494 204 M N 3.001 122.714 119.600 0.188 0.000 2.185 204 M HA -0.030 4.450 4.480 -0.000 0.000 0.308 204 M C 1.069 177.437 176.300 0.113 0.000 0.967 204 M CA 0.730 56.133 55.300 0.171 0.000 1.027 204 M CB 0.191 32.850 32.600 0.098 0.000 1.463 204 M HN 0.800 nan 8.290 nan 0.000 0.431 205 E N 0.000 120.257 120.200 0.096 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.434 56.400 0.057 0.000 0.976 205 E CB 0.000 29.726 29.700 0.044 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440