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 1yek_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIHL DATA SEQUENCE VSKLDSGVPD RITGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 2 I N 0.999 121.561 120.570 -0.015 0.000 2.496 2 I HA 0.206 4.376 4.170 0.000 0.000 0.285 2 I C 0.410 176.537 176.117 0.017 0.000 1.080 2 I CA -0.385 60.912 61.300 -0.006 0.000 1.404 2 I CB 0.401 38.426 38.000 0.042 0.000 1.403 2 I HN 0.114 nan 8.210 nan 0.000 0.539 3 V N 7.355 127.282 119.914 0.020 0.000 2.407 3 V HA 0.357 4.477 4.120 0.000 0.000 0.278 3 V C 0.393 176.515 176.094 0.046 0.000 1.037 3 V CA -0.576 61.745 62.300 0.034 0.000 0.900 3 V CB 1.385 33.226 31.823 0.030 0.000 0.983 3 V HN 0.537 nan 8.190 nan 0.000 0.459 4 M N 3.956 123.588 119.600 0.053 0.000 2.114 4 M HA 0.395 4.875 4.480 0.000 0.000 0.332 4 M C -0.228 176.116 176.300 0.073 0.000 1.014 4 M CA -0.148 55.185 55.300 0.055 0.000 0.956 4 M CB 1.228 33.846 32.600 0.031 0.000 1.551 4 M HN 0.518 nan 8.290 nan 0.000 0.427 5 T N 3.827 118.428 114.554 0.079 0.000 2.758 5 T HA 0.472 4.823 4.350 0.000 0.000 0.285 5 T C 0.003 174.767 174.700 0.106 0.000 0.981 5 T CA -0.541 61.611 62.100 0.086 0.000 0.965 5 T CB 1.381 70.294 68.868 0.074 0.000 0.927 5 T HN 0.491 nan 8.240 nan 0.000 0.448 6 Q N 1.887 121.757 119.800 0.115 0.000 2.312 6 Q HA 0.670 5.010 4.340 0.000 0.000 0.263 6 Q C -0.549 175.522 176.000 0.117 0.000 0.995 6 Q CA -0.828 55.062 55.803 0.146 0.000 0.853 6 Q CB 1.919 30.758 28.738 0.169 0.000 1.300 6 Q HN 0.797 nan 8.270 nan 0.000 0.448 7 S N 1.343 117.115 115.700 0.120 0.000 2.536 7 S HA 0.696 5.167 4.470 0.000 0.000 0.271 7 S C -2.806 171.838 174.600 0.073 0.000 1.134 7 S CA -1.309 56.940 58.200 0.082 0.000 0.897 7 S CB 2.230 65.469 63.200 0.065 0.000 1.094 7 S HN 0.338 nan 8.310 nan 0.000 0.473 8 P HA 0.299 nan 4.420 nan 0.000 0.282 8 P C 0.491 177.818 177.300 0.045 0.000 1.287 8 P CA -0.731 62.392 63.100 0.039 0.000 0.792 8 P CB 0.700 32.414 31.700 0.024 0.000 1.163 9 L N -0.849 120.396 121.223 0.036 0.000 2.179 9 L HA 0.058 4.398 4.340 0.000 0.000 0.208 9 L C 1.166 178.054 176.870 0.030 0.000 1.096 9 L CA 1.828 56.688 54.840 0.034 0.000 0.779 9 L CB -1.119 40.956 42.059 0.025 0.000 0.922 9 L HN 0.605 nan 8.230 nan 0.000 0.443 10 T N -1.340 113.231 114.554 0.028 0.000 2.932 10 T HA 0.597 4.947 4.350 0.000 0.000 0.318 10 T C -0.852 173.866 174.700 0.031 0.000 1.265 10 T CA -0.806 61.314 62.100 0.033 0.000 1.036 10 T CB 2.211 71.097 68.868 0.030 0.000 1.209 10 T HN -0.038 nan 8.240 nan 0.000 0.484 11 L N -1.450 119.794 121.223 0.036 0.000 2.431 11 L HA 0.945 5.285 4.340 0.000 0.000 0.266 11 L C -0.396 176.501 176.870 0.046 0.000 0.978 11 L CA -1.068 53.787 54.840 0.026 0.000 0.822 11 L CB 1.979 44.036 42.059 -0.003 0.000 1.310 11 L HN 0.721 nan 8.230 nan 0.000 0.409 12 S N 1.660 117.391 115.700 0.052 0.000 2.474 12 S HA 0.911 5.381 4.470 0.000 0.000 0.321 12 S C -0.678 173.950 174.600 0.048 0.000 1.080 12 S CA -0.364 57.883 58.200 0.079 0.000 1.106 12 S CB 0.769 64.040 63.200 0.119 0.000 0.984 12 S HN 0.580 nan 8.310 nan 0.000 0.464 13 V N 3.637 123.569 119.914 0.031 0.000 2.823 13 V HA 0.610 4.730 4.120 0.000 0.000 0.312 13 V C 0.355 176.445 176.094 -0.006 0.000 1.072 13 V CA -1.122 61.181 62.300 0.004 0.000 0.937 13 V CB 1.927 33.740 31.823 -0.017 0.000 1.013 13 V HN 0.879 nan 8.190 nan 0.000 0.430 14 T N 0.573 115.118 114.554 -0.015 0.000 2.909 14 T HA 0.622 4.972 4.350 0.000 0.000 0.289 14 T C 0.079 174.760 174.700 -0.032 0.000 1.005 14 T CA -0.495 61.587 62.100 -0.030 0.000 1.084 14 T CB 0.676 69.528 68.868 -0.027 0.000 0.975 14 T HN 0.452 nan 8.240 nan 0.000 0.509 15 I N 2.730 123.276 120.570 -0.040 0.000 2.821 15 I HA 0.234 4.404 4.170 0.000 0.000 0.294 15 I C 1.641 177.740 176.117 -0.030 0.000 1.210 15 I CA 1.387 62.666 61.300 -0.035 0.000 1.430 15 I CB -0.145 37.832 38.000 -0.039 0.000 1.356 15 I HN 1.175 nan 8.210 nan 0.000 0.563 16 G N 4.287 113.070 108.800 -0.028 0.000 2.238 16 G HA2 -0.167 3.794 3.960 0.000 0.000 0.217 16 G HA3 -0.167 3.794 3.960 0.000 0.000 0.217 16 G C 0.218 175.101 174.900 -0.028 0.000 0.996 16 G CA -0.542 44.542 45.100 -0.026 0.000 0.632 16 G HN 0.510 nan 8.290 nan 0.000 0.503 17 Q N 1.186 120.968 119.800 -0.030 0.000 2.205 17 Q HA 0.526 4.866 4.340 0.000 0.000 0.249 17 Q C -2.283 173.692 176.000 -0.042 0.000 0.948 17 Q CA -1.747 54.037 55.803 -0.032 0.000 0.895 17 Q CB 1.900 30.622 28.738 -0.027 0.000 1.249 17 Q HN 0.350 nan 8.270 nan 0.000 0.458 18 P HA 0.392 nan 4.420 nan 0.000 0.276 18 P C -1.484 175.771 177.300 -0.074 0.000 1.244 18 P CA -0.298 62.764 63.100 -0.062 0.000 0.801 18 P CB 1.103 32.770 31.700 -0.056 0.000 1.006 19 A N 1.249 124.006 122.820 -0.105 0.000 2.520 19 A HA 0.673 4.993 4.320 0.000 0.000 0.298 19 A C -0.726 176.757 177.584 -0.169 0.000 1.051 19 A CA -0.455 51.506 52.037 -0.126 0.000 0.690 19 A CB 1.277 20.189 19.000 -0.147 0.000 1.281 19 A HN 0.592 nan 8.150 nan 0.000 0.402 20 S N 0.813 116.420 115.700 -0.156 0.000 2.540 20 S HA 0.844 5.314 4.470 0.000 0.000 0.275 20 S C -0.928 173.574 174.600 -0.164 0.000 1.123 20 S CA -0.552 57.539 58.200 -0.181 0.000 0.907 20 S CB 1.111 64.235 63.200 -0.126 0.000 1.081 20 S HN 0.684 nan 8.310 nan 0.000 0.476 21 I N 1.857 122.297 120.570 -0.216 0.000 2.509 21 I HA 0.559 4.729 4.170 0.000 0.000 0.293 21 I C -0.099 176.043 176.117 0.043 0.000 1.020 21 I CA -0.632 60.602 61.300 -0.110 0.000 1.088 21 I CB 2.289 40.177 38.000 -0.188 0.000 1.267 21 I HN 0.743 nan 8.210 nan 0.000 0.430 22 S N 4.633 120.432 115.700 0.166 0.000 2.509 22 S HA 0.611 5.081 4.470 0.000 0.000 0.297 22 S C -1.079 173.733 174.600 0.353 0.000 1.118 22 S CA -0.410 57.939 58.200 0.247 0.000 1.074 22 S CB 1.447 64.729 63.200 0.137 0.000 1.038 22 S HN 0.769 nan 8.310 nan 0.000 0.498 23 c N 6.026 124.858 118.600 0.387 0.000 2.446 23 c HA 0.705 5.275 4.570 0.000 0.000 0.329 23 c C -1.100 173.149 174.090 0.264 0.000 1.166 23 c CA -0.700 55.792 56.329 0.272 0.000 1.341 23 c CB 0.836 43.413 42.510 0.111 0.000 1.970 23 c HN 0.904 nan 8.230 nan 0.000 0.452 24 K N 3.317 123.826 120.400 0.182 0.000 2.270 24 K HA 0.663 4.983 4.320 0.000 0.000 0.255 24 K C -0.323 176.365 176.600 0.146 0.000 0.936 24 K CA 0.056 56.439 56.287 0.160 0.000 0.809 24 K CB 2.236 34.797 32.500 0.102 0.000 1.131 24 K HN 0.929 nan 8.250 nan 0.000 0.427 25 S N 0.017 115.818 115.700 0.168 0.000 2.568 25 S HA 0.234 4.704 4.470 0.000 0.000 0.302 25 S C 0.985 175.643 174.600 0.097 0.000 1.082 25 S CA -0.547 57.733 58.200 0.133 0.000 1.009 25 S CB 1.553 64.860 63.200 0.178 0.000 1.069 25 S HN 0.542 nan 8.310 nan 0.000 0.500 26 S N 0.669 116.407 115.700 0.063 0.000 2.461 26 S HA -0.014 4.456 4.470 0.000 0.000 0.228 26 S C 1.241 175.855 174.600 0.022 0.000 1.005 26 S CA 0.801 59.022 58.200 0.035 0.000 0.942 26 S CB -0.602 62.606 63.200 0.014 0.000 0.776 26 S HN 1.274 nan 8.310 nan 0.000 0.514 27 S N 0.787 116.525 115.700 0.063 0.000 2.560 27 S HA 0.094 4.564 4.470 0.000 0.000 0.281 27 S C 0.920 175.547 174.600 0.045 0.000 1.075 27 S CA 0.060 58.291 58.200 0.052 0.000 1.295 27 S CB -0.730 62.500 63.200 0.051 0.000 1.156 27 S HN 0.547 nan 8.310 nan 0.000 0.627 28 N N 2.167 120.902 118.700 0.057 0.000 2.383 28 N HA 0.300 5.040 4.740 0.000 0.000 0.192 28 N C 1.336 176.858 175.510 0.020 0.000 1.141 28 N CA 0.838 53.915 53.050 0.046 0.000 0.851 28 N CB -0.245 38.285 38.487 0.071 0.000 0.976 28 N HN 0.808 nan 8.380 nan 0.000 0.465 29 G N -0.609 108.196 108.800 0.010 0.000 2.176 29 G HA2 -0.316 3.645 3.960 0.000 0.000 0.253 29 G HA3 -0.316 3.645 3.960 0.000 0.000 0.253 29 G C -0.034 174.832 174.900 -0.057 0.000 0.979 29 G CA 0.408 45.501 45.100 -0.012 0.000 0.641 29 G HN 0.511 nan 8.290 nan 0.000 0.530 30 K N 0.736 121.067 120.400 -0.115 0.000 2.098 30 K HA 0.683 5.003 4.320 0.000 0.000 0.261 30 K C -0.048 176.323 176.600 -0.382 0.000 0.987 30 K CA 0.091 56.201 56.287 -0.294 0.000 0.916 30 K CB 1.107 33.313 32.500 -0.490 0.000 1.039 30 K HN 0.037 nan 8.250 nan 0.000 0.455 31 T N 3.224 117.537 114.554 -0.401 0.000 2.842 31 T HA 0.251 4.601 4.350 0.000 0.000 0.308 31 T C -0.955 173.502 174.700 -0.404 0.000 1.041 31 T CA -0.430 61.503 62.100 -0.278 0.000 0.964 31 T CB 0.007 68.847 68.868 -0.047 0.000 0.972 31 T HN 0.293 nan 8.240 nan 0.000 0.460 32 Y N 3.669 123.891 120.300 -0.129 0.000 2.736 32 Y HA 0.354 4.904 4.550 0.000 0.000 0.339 32 Y C 0.281 176.026 175.900 -0.259 0.000 1.301 32 Y CA -0.925 57.074 58.100 -0.169 0.000 1.676 32 Y CB 0.094 38.445 38.460 -0.180 0.000 1.725 32 Y HN 0.332 nan 8.280 nan 0.000 0.466 33 L N 3.778 124.863 121.223 -0.230 0.000 2.313 33 L HA 0.537 4.877 4.340 0.000 0.000 0.283 33 L C -1.189 175.509 176.870 -0.286 0.000 1.013 33 L CA -0.174 54.412 54.840 -0.422 0.000 0.816 33 L CB 1.001 42.547 42.059 -0.856 0.000 1.236 33 L HN 0.497 nan 8.230 nan 0.000 0.419 34 N N 4.152 122.664 118.700 -0.313 0.000 2.362 34 N HA 0.444 5.184 4.740 0.000 0.000 0.299 34 N C -1.675 173.680 175.510 -0.259 0.000 1.170 34 N CA -0.330 52.625 53.050 -0.158 0.000 0.825 34 N CB 1.848 40.282 38.487 -0.088 0.000 1.299 34 N HN 0.528 nan 8.380 nan 0.000 0.502 35 W N 1.129 122.457 121.300 0.047 0.000 2.739 35 W HA 0.566 5.226 4.660 0.000 0.000 0.331 35 W C -0.479 176.127 176.519 0.145 0.000 1.049 35 W CA -0.548 56.865 57.345 0.115 0.000 1.234 35 W CB 1.253 30.785 29.460 0.120 0.000 1.404 35 W HN 0.109 nan 8.180 nan 0.000 0.477 36 L N 4.016 125.508 121.223 0.449 0.000 2.323 36 L HA 0.675 5.015 4.340 0.000 0.000 0.265 36 L C -0.757 176.272 176.870 0.266 0.000 1.012 36 L CA -1.389 53.646 54.840 0.324 0.000 0.820 36 L CB 2.024 44.267 42.059 0.307 0.000 1.334 36 L HN 0.287 nan 8.230 nan 0.000 0.427 37 L N 2.121 123.399 121.223 0.090 0.000 2.381 37 L HA 0.459 4.799 4.340 0.000 0.000 0.274 37 L C -1.139 175.697 176.870 -0.058 0.000 0.988 37 L CA -0.311 54.415 54.840 -0.189 0.000 0.824 37 L CB 2.139 44.030 42.059 -0.280 0.000 1.263 37 L HN 0.720 nan 8.230 nan 0.000 0.410 38 Q N 5.426 125.192 119.800 -0.057 0.000 2.413 38 Q HA 0.401 4.741 4.340 0.000 0.000 0.258 38 Q C -0.936 175.039 176.000 -0.041 0.000 1.037 38 Q CA -0.656 55.160 55.803 0.022 0.000 0.764 38 Q CB 1.260 30.089 28.738 0.151 0.000 1.217 38 Q HN 0.636 nan 8.270 nan 0.000 0.490 39 R N 3.365 123.839 120.500 -0.043 0.000 2.615 39 R HA 0.289 4.629 4.340 0.000 0.000 0.270 39 R C -2.280 174.014 176.300 -0.010 0.000 1.081 39 R CA -1.682 54.395 56.100 -0.039 0.000 1.154 39 R CB 0.131 30.413 30.300 -0.030 0.000 1.063 39 R HN 0.483 nan 8.270 nan 0.000 0.519 40 P HA -0.077 nan 4.420 nan 0.000 0.258 40 P C 0.293 177.598 177.300 0.009 0.000 1.172 40 P CA 1.177 64.283 63.100 0.010 0.000 0.762 40 P CB 0.373 32.079 31.700 0.009 0.000 0.764 41 G N 1.525 110.335 108.800 0.016 0.000 2.168 41 G HA2 -0.228 3.733 3.960 0.000 0.000 0.257 41 G HA3 -0.228 3.733 3.960 0.000 0.000 0.257 41 G C 0.045 174.951 174.900 0.009 0.000 0.997 41 G CA -0.153 44.955 45.100 0.013 0.000 0.708 41 G HN 0.533 nan 8.290 nan 0.000 0.520 42 Q N -0.386 119.419 119.800 0.009 0.000 2.416 42 Q HA 0.646 4.986 4.340 0.000 0.000 0.279 42 Q C 0.081 176.087 176.000 0.011 0.000 1.101 42 Q CA -0.556 55.251 55.803 0.007 0.000 0.830 42 Q CB 1.748 30.489 28.738 0.004 0.000 1.402 42 Q HN 0.212 nan 8.270 nan 0.000 0.445 43 S N 1.752 117.458 115.700 0.010 0.000 2.603 43 S HA 0.395 4.866 4.470 0.000 0.000 0.268 43 S C -2.137 172.475 174.600 0.021 0.000 1.317 43 S CA -0.724 57.482 58.200 0.010 0.000 1.012 43 S CB 0.152 63.357 63.200 0.009 0.000 0.926 43 S HN 0.340 nan 8.310 nan 0.000 0.539 44 P HA 0.391 nan 4.420 nan 0.000 0.272 44 P C -0.818 176.516 177.300 0.057 0.000 1.240 44 P CA -0.373 62.761 63.100 0.056 0.000 0.791 44 P CB 0.440 32.175 31.700 0.057 0.000 0.978 45 K N 0.882 121.325 120.400 0.072 0.000 2.513 45 K HA 0.354 4.674 4.320 0.000 0.000 0.251 45 K C -0.950 175.711 176.600 0.101 0.000 0.939 45 K CA -0.755 55.573 56.287 0.069 0.000 0.793 45 K CB 1.479 34.009 32.500 0.049 0.000 1.241 45 K HN 0.214 nan 8.250 nan 0.000 0.431 46 R N 4.195 124.758 120.500 0.104 0.000 2.389 46 R HA 0.188 4.528 4.340 0.000 0.000 0.295 46 R C -0.062 176.325 176.300 0.144 0.000 1.075 46 R CA -0.200 55.981 56.100 0.135 0.000 1.005 46 R CB 0.430 30.803 30.300 0.122 0.000 0.987 46 R HN 0.609 nan 8.270 nan 0.000 0.452 47 L N 4.972 126.303 121.223 0.179 0.000 2.349 47 L HA 0.349 4.689 4.340 0.000 0.000 0.200 47 L C 0.425 177.376 176.870 0.134 0.000 1.064 47 L CA 0.997 55.932 54.840 0.159 0.000 0.821 47 L CB 0.138 42.316 42.059 0.197 0.000 1.027 47 L HN 0.598 nan 8.230 nan 0.000 0.476 48 I N -0.730 119.948 120.570 0.179 0.000 2.730 48 I HA 0.278 4.448 4.170 0.000 0.000 0.298 48 I C -0.935 175.250 176.117 0.113 0.000 1.089 48 I CA -0.776 60.579 61.300 0.092 0.000 1.041 48 I CB 2.164 40.276 38.000 0.187 0.000 1.235 48 I HN 0.194 nan 8.210 nan 0.000 0.423 49 H N 4.903 124.024 119.070 0.085 0.000 2.865 49 H HA 0.520 5.076 4.556 0.000 0.000 0.372 49 H C -0.207 175.134 175.328 0.021 0.000 1.173 49 H CA -1.110 54.961 56.048 0.038 0.000 1.147 49 H CB 2.031 31.810 29.762 0.028 0.000 1.805 49 H HN 0.638 nan 8.280 nan 0.000 0.553 50 L N 1.442 122.741 121.223 0.126 0.000 3.660 50 L HA -0.382 3.958 4.340 0.000 0.000 0.440 50 L C 0.825 177.687 176.870 -0.012 0.000 1.262 50 L CA 0.567 55.414 54.840 0.012 0.000 0.837 50 L CB -1.643 40.457 42.059 0.069 0.000 1.689 50 L HN 0.748 nan 8.230 nan 0.000 0.890 51 V N -3.084 116.829 119.914 -0.001 0.000 0.456 51 V HA -0.474 3.647 4.120 0.000 0.000 0.092 51 V C 1.439 177.610 176.094 0.129 0.000 2.503 51 V CA 2.624 64.978 62.300 0.090 0.000 3.694 51 V CB -1.264 30.652 31.823 0.154 0.000 0.970 51 V HN 0.922 nan 8.190 nan 0.000 1.019 52 S N -2.773 112.951 115.700 0.039 0.000 2.817 52 S HA 0.384 4.854 4.470 0.000 0.000 0.262 52 S C -0.054 174.504 174.600 -0.069 0.000 1.051 52 S CA -0.248 57.959 58.200 0.011 0.000 1.185 52 S CB 0.689 63.904 63.200 0.024 0.000 1.152 52 S HN 0.561 nan 8.310 nan 0.000 0.653 53 K N 1.919 122.215 120.400 -0.174 0.000 2.276 53 K HA 0.557 4.877 4.320 0.000 0.000 0.285 53 K C -0.826 175.503 176.600 -0.452 0.000 1.062 53 K CA -0.422 55.681 56.287 -0.306 0.000 0.918 53 K CB 0.637 32.911 32.500 -0.375 0.000 1.055 53 K HN 0.133 nan 8.250 nan 0.000 0.477 54 L N 2.775 123.868 121.223 -0.216 0.000 2.371 54 L HA 0.171 4.511 4.340 0.000 0.000 0.272 54 L C 0.049 176.894 176.870 -0.042 0.000 1.124 54 L CA 0.184 54.955 54.840 -0.115 0.000 0.816 54 L CB 0.733 42.770 42.059 -0.038 0.000 1.129 54 L HN 0.611 nan 8.230 nan 0.000 0.448 55 D N 0.494 120.926 120.400 0.053 0.000 2.344 55 D HA 0.196 4.836 4.640 0.000 0.000 0.244 55 D C -0.218 176.143 176.300 0.101 0.000 1.134 55 D CA 0.074 54.177 54.000 0.171 0.000 0.930 55 D CB 0.701 41.608 40.800 0.179 0.000 1.175 55 D HN 0.505 nan 8.370 nan 0.000 0.437 56 S N 0.340 116.099 115.700 0.099 0.000 2.549 56 S HA 0.380 4.850 4.470 0.000 0.000 0.286 56 S C 1.313 175.943 174.600 0.050 0.000 1.314 56 S CA 0.356 58.594 58.200 0.063 0.000 1.062 56 S CB 0.804 64.035 63.200 0.053 0.000 0.865 56 S HN 0.766 nan 8.310 nan 0.000 0.498 57 G N 1.448 110.271 108.800 0.038 0.000 2.176 57 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 57 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 57 G C 0.013 174.932 174.900 0.032 0.000 0.979 57 G CA -0.017 45.102 45.100 0.031 0.000 0.641 57 G HN 0.730 nan 8.290 nan 0.000 0.530 58 V N 1.790 121.726 119.914 0.036 0.000 2.439 58 V HA 0.484 4.605 4.120 0.000 0.000 0.282 58 V C -1.452 174.656 176.094 0.022 0.000 1.039 58 V CA -1.602 60.719 62.300 0.035 0.000 0.913 58 V CB 1.439 33.289 31.823 0.044 0.000 0.983 58 V HN 0.131 nan 8.190 nan 0.000 0.460 59 P HA 0.114 nan 4.420 nan 0.000 0.268 59 P C -0.012 177.288 177.300 -0.001 0.000 1.204 59 P CA -0.181 62.924 63.100 0.008 0.000 0.768 59 P CB 0.364 32.069 31.700 0.009 0.000 0.842 60 D N 1.966 122.362 120.400 -0.006 0.000 2.332 60 D HA -0.072 4.568 4.640 0.000 0.000 0.244 60 D C 0.978 177.264 176.300 -0.024 0.000 1.136 60 D CA 0.394 54.385 54.000 -0.015 0.000 0.884 60 D CB -0.314 40.478 40.800 -0.013 0.000 0.906 60 D HN 0.278 nan 8.370 nan 0.000 0.520 61 R N -0.054 120.432 120.500 -0.023 0.000 2.193 61 R HA 0.097 4.437 4.340 0.000 0.000 0.213 61 R C 0.346 176.615 176.300 -0.052 0.000 1.055 61 R CA 0.223 56.303 56.100 -0.034 0.000 0.995 61 R CB 0.166 30.449 30.300 -0.028 0.000 0.893 61 R HN 0.235 nan 8.270 nan 0.000 0.459 62 I N 1.512 122.054 120.570 -0.048 0.000 2.395 62 I HA 0.155 4.326 4.170 0.000 0.000 0.289 62 I C 0.157 176.226 176.117 -0.079 0.000 1.023 62 I CA 0.393 61.648 61.300 -0.074 0.000 1.350 62 I CB 1.381 39.356 38.000 -0.042 0.000 1.409 62 I HN -0.098 nan 8.210 nan 0.000 0.507 63 T N 4.179 118.663 114.554 -0.116 0.000 2.912 63 T HA 0.700 5.050 4.350 0.000 0.000 0.299 63 T C -0.041 174.583 174.700 -0.128 0.000 1.052 63 T CA -0.681 61.362 62.100 -0.095 0.000 0.996 63 T CB 2.330 71.151 68.868 -0.078 0.000 1.070 63 T HN 0.855 nan 8.240 nan 0.000 0.465 64 G N 0.971 109.733 108.800 -0.063 0.000 2.524 64 G HA2 0.747 4.707 3.960 0.000 0.000 0.310 64 G HA3 0.747 4.707 3.960 0.000 0.000 0.310 64 G C -0.844 174.099 174.900 0.071 0.000 1.279 64 G CA -0.643 44.450 45.100 -0.011 0.000 0.974 64 G HN 0.975 nan 8.290 nan 0.000 0.484 65 S N -0.723 115.064 115.700 0.145 0.000 2.672 65 S HA 0.961 5.432 4.470 0.000 0.000 0.271 65 S C -0.031 174.697 174.600 0.214 0.000 1.171 65 S CA 0.069 58.352 58.200 0.138 0.000 0.817 65 S CB 1.574 64.804 63.200 0.051 0.000 1.150 65 S HN 2.650 nan 8.310 nan 0.000 0.478 66 G N -0.140 108.720 108.800 0.099 0.000 2.371 66 G HA2 0.476 4.437 3.960 0.000 0.000 0.663 66 G HA3 0.476 4.437 3.960 0.000 0.000 0.663 66 G C -0.570 174.253 174.900 -0.129 0.000 1.311 66 G CA 0.282 45.322 45.100 -0.101 0.000 0.985 66 G HN 2.474 nan 8.290 nan 0.000 0.566 67 S N -1.724 113.668 115.700 -0.513 0.000 2.627 67 S HA 0.913 5.383 4.470 0.000 0.000 0.268 67 S C 1.128 175.510 174.600 -0.364 0.000 1.130 67 S CA 0.722 58.796 58.200 -0.209 0.000 0.819 67 S CB 1.144 64.317 63.200 -0.044 0.000 1.100 67 S HN 3.140 nan 8.310 nan 0.000 0.465 68 G N 1.546 110.342 108.800 -0.006 0.000 2.675 68 G HA2 -0.331 3.629 3.960 0.000 0.000 0.312 68 G HA3 -0.331 3.629 3.960 0.000 0.000 0.312 68 G C 0.840 175.804 174.900 0.108 0.000 1.186 68 G CA 1.615 46.732 45.100 0.027 0.000 0.965 68 G HN 2.316 nan 8.290 nan 0.000 0.548 69 T N -2.131 112.402 114.554 -0.034 0.000 3.040 69 T HA 0.441 4.791 4.350 0.000 0.000 0.266 69 T C 0.051 174.740 174.700 -0.020 0.000 1.005 69 T CA 0.923 63.082 62.100 0.098 0.000 0.906 69 T CB 0.643 69.552 68.868 0.069 0.000 1.082 69 T HN 0.518 nan 8.240 nan 0.000 0.531 70 D N 0.883 121.008 120.400 -0.459 0.000 2.502 70 D HA 0.539 5.179 4.640 0.000 0.000 0.249 70 D C -1.421 174.377 176.300 -0.836 0.000 1.092 70 D CA -0.279 53.487 54.000 -0.390 0.000 0.839 70 D CB 1.757 42.429 40.800 -0.213 0.000 1.264 70 D HN 0.194 nan 8.370 nan 0.000 0.511 71 F N 0.097 120.123 119.950 0.127 0.000 2.599 71 F HA 0.436 4.963 4.527 0.000 0.000 0.311 71 F C 0.292 176.275 175.800 0.305 0.000 1.076 71 F CA -0.582 57.543 58.000 0.208 0.000 0.937 71 F CB 2.470 41.600 39.000 0.217 0.000 1.282 71 F HN -0.064 nan 8.300 nan 0.000 0.460 72 T N 2.686 117.501 114.554 0.434 0.000 2.952 72 T HA 0.541 4.891 4.350 0.000 0.000 0.305 72 T C -1.659 173.019 174.700 -0.037 0.000 1.064 72 T CA -0.486 61.737 62.100 0.205 0.000 1.008 72 T CB 1.922 70.822 68.868 0.054 0.000 1.078 72 T HN 0.505 nan 8.240 nan 0.000 0.459 73 L N 3.116 124.050 121.223 -0.481 0.000 2.307 73 L HA 0.692 5.032 4.340 0.000 0.000 0.284 73 L C -0.831 175.752 176.870 -0.478 0.000 1.023 73 L CA -0.133 54.209 54.840 -0.831 0.000 0.810 73 L CB 0.755 41.815 42.059 -1.665 0.000 1.231 73 L HN 0.500 nan 8.230 nan 0.000 0.423 74 K N 6.302 126.495 120.400 -0.344 0.000 2.443 74 K HA 0.550 4.871 4.320 0.000 0.000 0.252 74 K C -1.391 175.078 176.600 -0.219 0.000 0.933 74 K CA -0.518 55.623 56.287 -0.244 0.000 0.792 74 K CB 2.231 34.638 32.500 -0.155 0.000 1.185 74 K HN 0.524 nan 8.250 nan 0.000 0.425 75 I N 2.437 122.881 120.570 -0.209 0.000 2.330 75 I HA 0.028 4.198 4.170 0.000 0.000 0.289 75 I C 1.410 177.459 176.117 -0.113 0.000 1.001 75 I CA -0.223 60.981 61.300 -0.160 0.000 1.193 75 I CB 1.756 39.650 38.000 -0.177 0.000 1.345 75 I HN 0.755 nan 8.210 nan 0.000 0.461 76 S N 5.584 121.233 115.700 -0.084 0.000 2.387 76 S HA 0.045 4.515 4.470 0.000 0.000 0.226 76 S C 1.045 175.613 174.600 -0.053 0.000 1.026 76 S CA 0.596 58.758 58.200 -0.064 0.000 0.972 76 S CB 0.101 63.270 63.200 -0.051 0.000 0.814 76 S HN 0.654 nan 8.310 nan 0.000 0.477 77 R N 0.802 121.272 120.500 -0.049 0.000 2.539 77 R HA 0.471 4.811 4.340 0.000 0.000 0.295 77 R C -1.778 174.500 176.300 -0.037 0.000 1.138 77 R CA -0.361 55.716 56.100 -0.039 0.000 0.936 77 R CB 2.088 32.370 30.300 -0.030 0.000 1.182 77 R HN 0.138 nan 8.270 nan 0.000 0.459 78 V N 4.390 124.281 119.914 -0.039 0.000 2.572 78 V HA 0.095 4.215 4.120 0.000 0.000 0.291 78 V C 0.508 176.589 176.094 -0.021 0.000 1.039 78 V CA 0.348 62.629 62.300 -0.031 0.000 1.055 78 V CB 1.105 32.908 31.823 -0.034 0.000 0.969 78 V HN 0.644 nan 8.190 nan 0.000 0.482 79 E N 2.876 123.071 120.200 -0.010 0.000 2.316 79 E HA 0.569 4.920 4.350 0.000 0.000 0.258 79 E C 0.960 177.557 176.600 -0.005 0.000 0.952 79 E CA -0.380 56.015 56.400 -0.009 0.000 0.818 79 E CB 1.830 31.528 29.700 -0.004 0.000 1.260 79 E HN 0.508 nan 8.360 nan 0.000 0.416 80 A N 0.760 123.572 122.820 -0.012 0.000 1.902 80 A HA -0.109 4.211 4.320 0.000 0.000 0.217 80 A C 1.977 179.558 177.584 -0.004 0.000 1.181 80 A CA 2.106 54.133 52.037 -0.017 0.000 0.623 80 A CB -0.756 18.228 19.000 -0.027 0.000 0.818 80 A HN 0.579 nan 8.150 nan 0.000 0.443 81 A N -0.312 122.509 122.820 0.003 0.000 2.225 81 A HA -0.078 4.242 4.320 0.000 0.000 0.215 81 A C 1.216 178.819 177.584 0.031 0.000 1.164 81 A CA 1.511 53.554 52.037 0.010 0.000 0.710 81 A CB -0.415 18.591 19.000 0.010 0.000 0.780 81 A HN 0.444 nan 8.150 nan 0.000 0.473 82 D N -0.810 119.622 120.400 0.053 0.000 2.340 82 D HA 0.093 4.734 4.640 0.000 0.000 0.220 82 D C 0.588 176.977 176.300 0.149 0.000 1.039 82 D CA -0.045 54.030 54.000 0.125 0.000 0.866 82 D CB -0.160 40.714 40.800 0.124 0.000 0.913 82 D HN 0.470 nan 8.370 nan 0.000 0.523 83 L N 0.584 121.849 121.223 0.071 0.000 2.499 83 L HA 0.344 4.684 4.340 0.000 0.000 0.273 83 L C 0.809 177.691 176.870 0.020 0.000 1.195 83 L CA 0.577 55.452 54.840 0.059 0.000 0.882 83 L CB 0.157 42.225 42.059 0.015 0.000 1.133 83 L HN 0.218 nan 8.230 nan 0.000 0.483 84 G N 3.028 111.844 108.800 0.027 0.000 2.350 84 G HA2 0.178 4.138 3.960 0.000 0.000 0.276 84 G HA3 0.178 4.138 3.960 0.000 0.000 0.276 84 G C -1.888 172.964 174.900 -0.081 0.000 1.313 84 G CA -0.471 44.593 45.100 -0.061 0.000 0.903 84 G HN 0.488 nan 8.290 nan 0.000 0.490 85 V N 0.647 120.450 119.914 -0.184 0.000 2.459 85 V HA 0.637 4.757 4.120 0.000 0.000 0.295 85 V C -1.025 174.829 176.094 -0.401 0.000 1.029 85 V CA -0.615 61.551 62.300 -0.223 0.000 0.874 85 V CB 1.208 32.886 31.823 -0.241 0.000 0.985 85 V HN 0.586 nan 8.190 nan 0.000 0.438 86 Y N 3.991 124.175 120.300 -0.193 0.000 2.360 86 Y HA 0.681 5.231 4.550 0.000 0.000 0.337 86 Y C -0.465 175.393 175.900 -0.071 0.000 1.039 86 Y CA -0.563 57.532 58.100 -0.009 0.000 1.109 86 Y CB 1.472 39.985 38.460 0.090 0.000 1.201 86 Y HN 0.529 nan 8.280 nan 0.000 0.458 87 Y N 1.079 121.629 120.300 0.416 0.000 2.512 87 Y HA 0.559 5.109 4.550 0.000 0.000 0.348 87 Y C -0.282 175.707 175.900 0.149 0.000 0.990 87 Y CA -1.519 56.755 58.100 0.290 0.000 1.033 87 Y CB 1.517 40.129 38.460 0.253 0.000 1.259 87 Y HN 0.707 nan 8.280 nan 0.000 0.461 88 c N 1.023 119.603 118.600 -0.033 0.000 2.376 88 c HA 0.992 5.562 4.570 0.000 0.000 0.335 88 c C -0.490 173.422 174.090 -0.296 0.000 1.229 88 c CA -1.077 54.875 56.329 -0.629 0.000 1.867 88 c CB 0.120 41.926 42.510 -1.174 0.000 2.319 88 c HN 0.579 nan 8.230 nan 0.000 0.515 89 V N 2.981 122.653 119.914 -0.403 0.000 2.760 89 V HA 0.662 4.782 4.120 0.000 0.000 0.309 89 V C -0.741 175.102 176.094 -0.418 0.000 1.077 89 V CA -0.404 61.613 62.300 -0.471 0.000 0.910 89 V CB 1.607 33.030 31.823 -0.668 0.000 1.008 89 V HN 1.024 nan 8.190 nan 0.000 0.424 90 Q N 1.956 121.552 119.800 -0.339 0.000 2.312 90 Q HA 0.770 5.110 4.340 0.000 0.000 0.263 90 Q C 0.252 176.134 176.000 -0.197 0.000 0.995 90 Q CA -0.059 55.601 55.803 -0.237 0.000 0.853 90 Q CB 1.908 30.567 28.738 -0.131 0.000 1.300 90 Q HN 0.831 nan 8.270 nan 0.000 0.448 91 G N 1.119 109.797 108.800 -0.205 0.000 3.519 91 G HA2 0.082 4.042 3.960 0.000 0.000 0.269 91 G HA3 0.082 4.042 3.960 0.000 0.000 0.269 91 G C 0.349 175.157 174.900 -0.153 0.000 1.028 91 G CA 0.019 44.912 45.100 -0.344 0.000 0.809 91 G HN 0.646 nan 8.290 nan 0.000 0.521 92 T N 0.615 115.135 114.554 -0.057 0.000 2.896 92 T HA 0.067 4.417 4.350 0.000 0.000 0.263 92 T C 0.574 175.136 174.700 -0.230 0.000 1.050 92 T CA 0.667 62.683 62.100 -0.140 0.000 1.140 92 T CB -0.071 68.617 68.868 -0.300 0.000 0.877 92 T HN 0.310 nan 8.240 nan 0.000 0.457 93 H N -0.858 118.303 119.070 0.152 0.000 2.524 93 H HA 0.395 4.952 4.556 0.000 0.000 0.353 93 H C -1.305 174.140 175.328 0.196 0.000 1.136 93 H CA -1.145 54.996 56.048 0.155 0.000 1.193 93 H CB 1.262 31.082 29.762 0.097 0.000 1.558 93 H HN 0.118 nan 8.280 nan 0.000 0.515 94 F N 4.723 124.744 119.950 0.117 0.000 2.408 94 F HA 0.324 4.852 4.527 0.000 0.000 0.344 94 F C -1.818 173.943 175.800 -0.065 0.000 1.112 94 F CA -1.581 56.372 58.000 -0.079 0.000 1.096 94 F CB 1.034 39.964 39.000 -0.117 0.000 1.129 94 F HN 0.374 nan 8.300 nan 0.000 0.486 95 P HA 0.163 nan 4.420 nan 0.000 0.279 95 P C -1.508 175.474 177.300 -0.530 0.000 1.252 95 P CA -0.300 62.157 63.100 -1.073 0.000 0.811 95 P CB 0.649 31.864 31.700 -0.808 0.000 1.035 96 Y N 0.172 120.233 120.300 -0.398 0.000 2.497 96 Y HA 0.343 4.893 4.550 0.000 0.000 0.334 96 Y C 1.505 177.271 175.900 -0.222 0.000 1.199 96 Y CA -0.253 57.685 58.100 -0.270 0.000 1.425 96 Y CB -0.296 37.987 38.460 -0.295 0.000 1.291 96 Y HN 0.343 nan 8.280 nan 0.000 0.562 97 T N 0.010 114.526 114.554 -0.062 0.000 2.906 97 T HA 0.780 5.130 4.350 0.000 0.000 0.295 97 T C -1.016 173.611 174.700 -0.121 0.000 1.061 97 T CA -0.928 61.162 62.100 -0.016 0.000 1.000 97 T CB 1.262 70.144 68.868 0.024 0.000 1.103 97 T HN 0.205 nan 8.240 nan 0.000 0.486 98 F N 0.406 120.333 119.950 -0.039 0.000 2.483 98 F HA 0.730 5.257 4.527 0.000 0.000 0.329 98 F C 1.222 177.030 175.800 0.012 0.000 1.064 98 F CA -0.546 57.430 58.000 -0.040 0.000 0.986 98 F CB 1.500 40.443 39.000 -0.095 0.000 1.218 98 F HN 1.008 nan 8.300 nan 0.000 0.484 99 G N -0.145 108.809 108.800 0.257 0.000 2.580 99 G HA2 0.402 4.362 3.960 0.000 0.000 0.278 99 G HA3 0.402 4.362 3.960 0.000 0.000 0.278 99 G C 0.916 176.003 174.900 0.311 0.000 1.212 99 G CA -0.318 44.906 45.100 0.208 0.000 0.939 99 G HN 0.917 nan 8.290 nan 0.000 0.513 100 G N -1.409 107.526 108.800 0.226 0.000 2.598 100 G HA2 0.458 4.419 3.960 0.000 0.000 0.215 100 G HA3 0.458 4.419 3.960 0.000 0.000 0.215 100 G C 0.986 176.025 174.900 0.233 0.000 1.131 100 G CA 0.992 46.225 45.100 0.221 0.000 0.785 100 G HN 1.974 nan 8.290 nan 0.000 0.539 101 G N -2.018 106.869 108.800 0.145 0.000 2.675 101 G HA2 0.190 4.150 3.960 0.000 0.000 0.686 101 G HA3 0.190 4.150 3.960 0.000 0.000 0.686 101 G C -0.637 174.216 174.900 -0.079 0.000 1.215 101 G CA -0.369 44.582 45.100 -0.249 0.000 0.777 101 G HN 0.646 nan 8.290 nan 0.000 0.638 102 T N 1.570 116.080 114.554 -0.074 0.000 2.949 102 T HA 0.496 4.846 4.350 0.000 0.000 0.300 102 T C 0.101 174.835 174.700 0.058 0.000 0.988 102 T CA -0.608 61.515 62.100 0.038 0.000 0.993 102 T CB 1.553 70.482 68.868 0.102 0.000 0.984 102 T HN 0.732 nan 8.240 nan 0.000 0.442 103 K N 3.863 124.288 120.400 0.040 0.000 2.258 103 K HA 0.518 4.839 4.320 0.000 0.000 0.284 103 K C -0.741 175.919 176.600 0.100 0.000 1.051 103 K CA -0.657 55.668 56.287 0.062 0.000 0.923 103 K CB 0.683 33.208 32.500 0.042 0.000 1.046 103 K HN 0.513 nan 8.250 nan 0.000 0.474 104 L N 4.657 125.970 121.223 0.150 0.000 2.287 104 L HA 0.337 4.677 4.340 0.000 0.000 0.287 104 L C -0.950 175.989 176.870 0.115 0.000 1.022 104 L CA -0.283 54.637 54.840 0.134 0.000 0.814 104 L CB 0.962 43.142 42.059 0.201 0.000 1.217 104 L HN 0.769 nan 8.230 nan 0.000 0.420 105 E N 5.501 125.763 120.200 0.104 0.000 2.212 105 E HA 0.446 4.796 4.350 0.000 0.000 0.268 105 E C -1.208 175.448 176.600 0.094 0.000 0.902 105 E CA -0.867 55.606 56.400 0.121 0.000 0.779 105 E CB 1.781 31.599 29.700 0.197 0.000 1.172 105 E HN 0.379 nan 8.360 nan 0.000 0.409 106 I N 3.588 124.191 120.570 0.054 0.000 2.379 106 I HA 0.108 4.278 4.170 0.000 0.000 0.290 106 I C -0.162 175.934 176.117 -0.035 0.000 1.063 106 I CA -0.645 60.652 61.300 -0.006 0.000 1.351 106 I CB 0.131 38.097 38.000 -0.056 0.000 1.410 106 I HN 0.660 nan 8.210 nan 0.000 0.505 107 L N 9.482 130.691 121.223 -0.023 0.000 2.360 107 L HA 0.357 4.697 4.340 0.000 0.000 0.276 107 L C 0.202 176.927 176.870 -0.242 0.000 1.121 107 L CA 0.294 55.107 54.840 -0.044 0.000 0.845 107 L CB 0.169 42.258 42.059 0.050 0.000 1.143 107 L HN 0.760 nan 8.230 nan 0.000 0.452 108 R N 4.314 124.459 120.500 -0.591 0.000 2.947 108 R HA 0.939 5.279 4.340 0.000 0.000 0.253 108 R C -0.915 175.187 176.300 -0.331 0.000 1.208 108 R CA -0.438 55.381 56.100 -0.469 0.000 1.012 108 R CB 0.211 30.214 30.300 -0.494 0.000 1.267 108 R HN 0.622 nan 8.270 nan 0.000 0.473 109 A N 0.758 123.487 122.820 -0.151 0.000 2.445 109 A HA 0.245 4.565 4.320 0.000 0.000 0.242 109 A C -0.623 177.035 177.584 0.123 0.000 1.075 109 A CA -0.251 51.788 52.037 0.003 0.000 0.777 109 A CB -0.256 18.750 19.000 0.010 0.000 1.013 109 A HN 0.655 nan 8.150 nan 0.000 0.493 110 D N 0.404 120.936 120.400 0.219 0.000 2.449 110 D HA 0.401 5.042 4.640 0.000 0.000 0.236 110 D C 0.127 176.589 176.300 0.271 0.000 1.149 110 D CA 1.564 55.755 54.000 0.317 0.000 0.878 110 D CB 0.757 41.687 40.800 0.217 0.000 1.198 110 D HN 0.748 nan 8.370 nan 0.000 0.446 111 A N 1.017 124.052 122.820 0.358 0.000 2.402 111 A HA 0.658 4.978 4.320 0.000 0.000 0.291 111 A C -0.420 177.343 177.584 0.299 0.000 1.051 111 A CA -0.688 51.514 52.037 0.276 0.000 0.716 111 A CB 1.379 20.527 19.000 0.246 0.000 1.223 111 A HN 0.541 nan 8.150 nan 0.000 0.425 112 A N 3.581 126.521 122.820 0.200 0.000 2.388 112 A HA 0.709 5.029 4.320 0.000 0.000 0.257 112 A C -2.492 175.140 177.584 0.080 0.000 1.095 112 A CA -1.224 50.889 52.037 0.128 0.000 0.791 112 A CB -0.410 18.652 19.000 0.103 0.000 1.029 112 A HN 0.541 nan 8.150 nan 0.000 0.489 113 P HA 0.254 nan 4.420 nan 0.000 0.271 113 P C -0.430 176.895 177.300 0.042 0.000 1.218 113 P CA 0.160 63.274 63.100 0.024 0.000 0.780 113 P CB 0.694 32.263 31.700 -0.219 0.000 0.901 114 T N 2.167 116.778 114.554 0.094 0.000 2.743 114 T HA 0.347 4.697 4.350 0.000 0.000 0.292 114 T C -0.145 174.605 174.700 0.084 0.000 0.972 114 T CA -0.332 61.813 62.100 0.075 0.000 0.967 114 T CB 0.222 69.142 68.868 0.087 0.000 0.926 114 T HN 0.004 nan 8.240 nan 0.000 0.459 115 V N 3.491 123.430 119.914 0.042 0.000 2.472 115 V HA 0.609 4.730 4.120 0.000 0.000 0.290 115 V C 0.104 176.217 176.094 0.031 0.000 1.037 115 V CA -0.647 61.673 62.300 0.035 0.000 0.908 115 V CB 1.849 33.650 31.823 -0.038 0.000 0.985 115 V HN 0.901 nan 8.190 nan 0.000 0.454 116 S N 4.575 120.316 115.700 0.068 0.000 2.538 116 S HA 0.690 5.160 4.470 0.000 0.000 0.288 116 S C -0.701 173.770 174.600 -0.216 0.000 1.108 116 S CA -0.412 57.752 58.200 -0.060 0.000 0.971 116 S CB 1.856 65.134 63.200 0.130 0.000 1.041 116 S HN 0.664 nan 8.310 nan 0.000 0.483 117 I N 2.981 123.287 120.570 -0.440 0.000 2.465 117 I HA 0.611 4.781 4.170 0.000 0.000 0.291 117 I C -1.907 173.847 176.117 -0.605 0.000 1.014 117 I CA -1.047 60.083 61.300 -0.284 0.000 1.093 117 I CB 0.893 38.914 38.000 0.034 0.000 1.267 117 I HN 0.555 nan 8.210 nan 0.000 0.431 118 F N 7.363 127.325 119.950 0.021 0.000 2.507 118 F HA 0.565 5.092 4.527 0.000 0.000 0.328 118 F C -2.383 173.331 175.800 -0.143 0.000 1.136 118 F CA -2.224 55.722 58.000 -0.090 0.000 0.930 118 F CB 1.307 40.260 39.000 -0.079 0.000 1.166 118 F HN 0.242 nan 8.300 nan 0.000 0.436 119 P HA 0.302 nan 4.420 nan 0.000 0.276 119 P C -2.595 174.582 177.300 -0.205 0.000 1.261 119 P CA -1.450 61.452 63.100 -0.330 0.000 0.800 119 P CB 0.204 31.474 31.700 -0.717 0.000 1.066 120 P HA 0.021 nan 4.420 nan 0.000 0.266 120 P C -0.141 177.042 177.300 -0.194 0.000 1.195 120 P CA 0.275 63.182 63.100 -0.321 0.000 0.768 120 P CB 0.101 31.456 31.700 -0.576 0.000 0.838 121 S N 0.838 116.453 115.700 -0.141 0.000 2.617 121 S HA 0.166 4.636 4.470 0.000 0.000 0.269 121 S C 1.214 175.764 174.600 -0.083 0.000 1.292 121 S CA -0.291 57.854 58.200 -0.092 0.000 1.010 121 S CB 0.624 63.779 63.200 -0.074 0.000 0.944 121 S HN 0.337 nan 8.310 nan 0.000 0.536 122 S N 1.629 117.297 115.700 -0.053 0.000 2.359 122 S HA -0.148 4.322 4.470 0.000 0.000 0.224 122 S C 1.696 176.272 174.600 -0.039 0.000 1.035 122 S CA 1.701 59.879 58.200 -0.037 0.000 1.018 122 S CB -0.712 62.475 63.200 -0.021 0.000 0.876 122 S HN 0.852 nan 8.310 nan 0.000 0.448 123 E N 1.493 121.669 120.200 -0.040 0.000 2.070 123 E HA -0.224 4.126 4.350 0.000 0.000 0.197 123 E C 2.198 178.771 176.600 -0.045 0.000 1.004 123 E CA 1.410 57.787 56.400 -0.037 0.000 0.805 123 E CB -0.290 29.388 29.700 -0.037 0.000 0.744 123 E HN 0.582 nan 8.360 nan 0.000 0.451 124 Q N 0.216 119.978 119.800 -0.063 0.000 2.046 124 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 124 Q C 2.220 178.177 176.000 -0.073 0.000 0.975 124 Q CA 1.071 56.830 55.803 -0.074 0.000 0.836 124 Q CB -0.111 28.565 28.738 -0.103 0.000 0.896 124 Q HN 0.298 nan 8.270 nan 0.000 0.428 125 L N 0.076 121.251 121.223 -0.081 0.000 2.043 125 L HA -0.249 4.091 4.340 0.000 0.000 0.212 125 L C 2.533 179.386 176.870 -0.029 0.000 1.075 125 L CA 1.639 56.444 54.840 -0.059 0.000 0.752 125 L CB -0.699 41.334 42.059 -0.042 0.000 0.891 125 L HN 0.313 nan 8.230 nan 0.000 0.432 126 T N -0.897 113.641 114.554 -0.026 0.000 2.699 126 T HA -0.198 4.153 4.350 0.000 0.000 0.268 126 T C 1.897 176.586 174.700 -0.017 0.000 1.036 126 T CA 1.859 63.949 62.100 -0.016 0.000 1.147 126 T CB -0.144 68.714 68.868 -0.017 0.000 0.862 126 T HN 0.334 nan 8.240 nan 0.000 0.446 127 S N -0.184 115.502 115.700 -0.024 0.000 2.603 127 S HA 0.267 4.737 4.470 0.000 0.000 0.229 127 S C 1.696 176.284 174.600 -0.020 0.000 0.972 127 S CA 0.660 58.846 58.200 -0.023 0.000 0.935 127 S CB -0.110 63.073 63.200 -0.028 0.000 0.769 127 S HN 0.795 nan 8.310 nan 0.000 0.536 128 G N 0.576 109.364 108.800 -0.020 0.000 2.141 128 G HA2 -0.096 3.864 3.960 0.000 0.000 0.231 128 G HA3 -0.096 3.864 3.960 0.000 0.000 0.231 128 G C 0.129 175.018 174.900 -0.020 0.000 0.984 128 G CA -0.313 44.779 45.100 -0.013 0.000 0.660 128 G HN 0.866 nan 8.290 nan 0.000 0.525 129 G N -1.136 107.640 108.800 -0.040 0.000 2.537 129 G HA2 0.968 4.928 3.960 0.000 0.000 0.308 129 G HA3 0.968 4.928 3.960 0.000 0.000 0.308 129 G C -0.551 174.286 174.900 -0.105 0.000 1.237 129 G CA -0.111 44.955 45.100 -0.058 0.000 0.968 129 G HN 1.714 nan 8.290 nan 0.000 0.481 130 A N 0.233 122.970 122.820 -0.138 0.000 2.466 130 A HA 0.730 5.050 4.320 0.000 0.000 0.284 130 A C -0.526 176.903 177.584 -0.259 0.000 1.049 130 A CA -0.433 51.441 52.037 -0.272 0.000 0.760 130 A CB 1.382 20.156 19.000 -0.377 0.000 1.274 130 A HN 0.816 nan 8.150 nan 0.000 0.412 131 S N 0.788 116.328 115.700 -0.268 0.000 2.473 131 S HA 0.646 5.117 4.470 0.000 0.000 0.307 131 S C -0.404 174.048 174.600 -0.246 0.000 1.094 131 S CA -0.501 57.559 58.200 -0.234 0.000 1.070 131 S CB 1.615 64.713 63.200 -0.170 0.000 1.019 131 S HN 0.722 nan 8.310 nan 0.000 0.480 132 V N 3.806 123.564 119.914 -0.261 0.000 2.384 132 V HA 0.489 4.609 4.120 0.000 0.000 0.287 132 V C -0.297 175.767 176.094 -0.051 0.000 1.020 132 V CA -0.638 61.584 62.300 -0.130 0.000 0.850 132 V CB 1.451 33.196 31.823 -0.131 0.000 0.987 132 V HN 0.663 nan 8.190 nan 0.000 0.436 133 V N 3.781 123.762 119.914 0.111 0.000 2.547 133 V HA 0.501 4.621 4.120 0.000 0.000 0.299 133 V C -0.212 175.992 176.094 0.183 0.000 1.040 133 V CA -0.473 61.872 62.300 0.076 0.000 0.913 133 V CB 1.835 33.552 31.823 -0.177 0.000 0.992 133 V HN 1.000 nan 8.190 nan 0.000 0.449 134 c N 6.000 124.643 118.600 0.072 0.000 2.397 134 c HA 0.716 5.286 4.570 0.000 0.000 0.325 134 c C -0.987 173.025 174.090 -0.130 0.000 1.201 134 c CA -0.662 55.658 56.329 -0.015 0.000 1.377 134 c CB -0.080 42.381 42.510 -0.082 0.000 2.038 134 c HN 0.674 nan 8.230 nan 0.000 0.457 135 F N 5.922 125.989 119.950 0.196 0.000 2.415 135 F HA 0.634 5.161 4.527 0.000 0.000 0.348 135 F C 0.016 175.872 175.800 0.093 0.000 1.119 135 F CA -0.876 57.216 58.000 0.153 0.000 1.069 135 F CB 1.357 40.487 39.000 0.217 0.000 1.124 135 F HN 0.318 nan 8.300 nan 0.000 0.472 136 L N 5.012 126.412 121.223 0.295 0.000 2.313 136 L HA 0.388 4.729 4.340 0.000 0.000 0.273 136 L C -0.332 176.771 176.870 0.389 0.000 1.028 136 L CA -0.240 54.721 54.840 0.201 0.000 0.871 136 L CB 0.176 42.240 42.059 0.008 0.000 1.242 136 L HN 0.433 nan 8.230 nan 0.000 0.434 137 N N 2.162 121.044 118.700 0.303 0.000 2.473 137 N HA 0.263 5.003 4.740 0.000 0.000 0.291 137 N C -0.210 175.451 175.510 0.252 0.000 1.083 137 N CA -0.632 52.567 53.050 0.248 0.000 0.951 137 N CB 1.103 39.668 38.487 0.130 0.000 1.164 137 N HN 0.430 nan 8.380 nan 0.000 0.480 138 N N 0.076 118.849 118.700 0.123 0.000 2.642 138 N HA -0.225 4.515 4.740 0.000 0.000 0.269 138 N C -1.243 174.359 175.510 0.154 0.000 1.073 138 N CA 0.582 53.664 53.050 0.053 0.000 0.748 138 N CB -1.469 37.047 38.487 0.049 0.000 0.894 138 N HN 0.435 nan 8.380 nan 0.000 0.548 139 F N -1.643 118.381 119.950 0.123 0.000 2.598 139 F HA 0.861 5.388 4.527 0.000 0.000 0.327 139 F C -0.369 175.621 175.800 0.317 0.000 1.057 139 F CA -1.514 56.554 58.000 0.112 0.000 0.957 139 F CB 1.321 40.237 39.000 -0.139 0.000 1.278 139 F HN 0.036 nan 8.300 nan 0.000 0.484 140 Y N 1.123 121.706 120.300 0.472 0.000 2.436 140 Y HA 0.518 5.068 4.550 0.000 0.000 0.327 140 Y C -3.081 173.100 175.900 0.467 0.000 1.138 140 Y CA -2.408 55.953 58.100 0.435 0.000 1.042 140 Y CB 2.331 40.932 38.460 0.235 0.000 1.302 140 Y HN 0.429 nan 8.280 nan 0.000 0.439 141 P HA 0.121 nan 4.420 nan 0.000 0.274 141 P C -0.092 177.182 177.300 -0.044 0.000 1.260 141 P CA -0.046 62.632 63.100 -0.703 0.000 0.793 141 P CB 0.728 32.169 31.700 -0.431 0.000 1.048 142 K N -0.154 120.072 120.400 -0.289 0.000 2.211 142 K HA -0.042 4.278 4.320 0.000 0.000 0.203 142 K C -0.297 176.326 176.600 0.039 0.000 1.050 142 K CA 1.069 57.153 56.287 -0.338 0.000 0.945 142 K CB -0.504 31.335 32.500 -1.102 0.000 0.732 142 K HN 0.310 nan 8.250 nan 0.000 0.451 143 D N 2.099 122.484 120.400 -0.026 0.000 2.363 143 D HA 0.116 4.756 4.640 0.000 0.000 0.263 143 D C -0.306 176.065 176.300 0.119 0.000 1.258 143 D CA 0.566 54.565 54.000 -0.002 0.000 0.907 143 D CB 0.758 41.513 40.800 -0.075 0.000 1.107 143 D HN 0.287 nan 8.370 nan 0.000 0.495 144 I N 1.797 122.446 120.570 0.132 0.000 2.913 144 I HA 0.259 4.430 4.170 0.000 0.000 0.302 144 I C -1.615 174.552 176.117 0.085 0.000 1.246 144 I CA -0.862 60.499 61.300 0.102 0.000 1.010 144 I CB 2.648 40.592 38.000 -0.093 0.000 1.259 144 I HN 0.043 nan 8.210 nan 0.000 0.434 145 N N 4.919 123.638 118.700 0.032 0.000 2.399 145 N HA 0.545 5.285 4.740 0.000 0.000 0.284 145 N C -1.955 173.546 175.510 -0.016 0.000 1.025 145 N CA -0.399 52.673 53.050 0.037 0.000 0.885 145 N CB 2.188 40.688 38.487 0.022 0.000 1.339 145 N HN 0.397 nan 8.380 nan 0.000 0.487 146 V N 3.414 123.322 119.914 -0.010 0.000 2.495 146 V HA 0.702 4.822 4.120 0.000 0.000 0.298 146 V C -1.264 174.784 176.094 -0.076 0.000 1.031 146 V CA -0.380 61.860 62.300 -0.100 0.000 0.871 146 V CB 1.368 33.093 31.823 -0.163 0.000 0.988 146 V HN 0.548 nan 8.190 nan 0.000 0.432 147 K N 4.876 125.194 120.400 -0.135 0.000 2.375 147 K HA 0.499 4.820 4.320 0.000 0.000 0.249 147 K C -1.494 175.027 176.600 -0.132 0.000 0.942 147 K CA -0.236 56.021 56.287 -0.050 0.000 0.806 147 K CB 2.079 34.572 32.500 -0.012 0.000 1.227 147 K HN 0.784 nan 8.250 nan 0.000 0.430 148 W N 1.532 122.824 121.300 -0.013 0.000 2.512 148 W HA 0.459 5.119 4.660 0.000 0.000 0.335 148 W C 0.155 176.649 176.519 -0.041 0.000 1.088 148 W CA -0.391 56.945 57.345 -0.015 0.000 1.236 148 W CB 1.316 30.780 29.460 0.008 0.000 1.307 148 W HN 0.162 nan 8.180 nan 0.000 0.567 149 K N 3.193 123.712 120.400 0.198 0.000 2.468 149 K HA 0.563 4.883 4.320 0.000 0.000 0.252 149 K C -1.211 175.360 176.600 -0.048 0.000 0.932 149 K CA -0.728 55.581 56.287 0.037 0.000 0.794 149 K CB 2.077 34.560 32.500 -0.028 0.000 1.241 149 K HN 0.329 nan 8.250 nan 0.000 0.428 150 I N 2.761 123.224 120.570 -0.179 0.000 2.410 150 I HA 0.160 4.330 4.170 0.000 0.000 0.286 150 I C -0.617 175.265 176.117 -0.391 0.000 1.009 150 I CA -0.556 60.488 61.300 -0.427 0.000 1.111 150 I CB 1.689 39.325 38.000 -0.608 0.000 1.262 150 I HN 0.678 nan 8.210 nan 0.000 0.443 151 D N 5.322 125.502 120.400 -0.366 0.000 2.708 151 D HA -0.193 4.447 4.640 0.000 0.000 0.236 151 D C 1.142 177.341 176.300 -0.167 0.000 1.146 151 D CA 1.699 55.552 54.000 -0.245 0.000 0.662 151 D CB -0.936 39.722 40.800 -0.237 0.000 1.059 151 D HN 1.165 nan 8.370 nan 0.000 0.428 152 G N -1.191 107.522 108.800 -0.146 0.000 2.179 152 G HA2 -0.271 3.690 3.960 0.000 0.000 0.260 152 G HA3 -0.271 3.690 3.960 0.000 0.000 0.260 152 G C 0.267 175.115 174.900 -0.086 0.000 0.977 152 G CA 0.698 45.738 45.100 -0.100 0.000 0.641 152 G HN 1.201 nan 8.290 nan 0.000 0.533 153 S N -0.473 115.165 115.700 -0.104 0.000 2.482 153 S HA 0.672 5.142 4.470 0.000 0.000 0.303 153 S C -0.306 174.260 174.600 -0.058 0.000 1.091 153 S CA -0.392 57.763 58.200 -0.076 0.000 1.057 153 S CB 2.675 65.827 63.200 -0.079 0.000 1.031 153 S HN 0.527 nan 8.310 nan 0.000 0.485 154 E N 0.975 121.160 120.200 -0.025 0.000 2.414 154 E HA 0.124 4.474 4.350 0.000 0.000 0.263 154 E C -0.349 176.260 176.600 0.015 0.000 1.000 154 E CA -0.259 56.146 56.400 0.009 0.000 0.914 154 E CB 0.483 30.191 29.700 0.014 0.000 0.948 154 E HN 0.515 nan 8.360 nan 0.000 0.444 155 R N 3.143 123.677 120.500 0.056 0.000 2.393 155 R HA 0.145 4.485 4.340 0.000 0.000 0.315 155 R C -0.264 176.083 176.300 0.079 0.000 0.952 155 R CA -0.030 56.097 56.100 0.045 0.000 0.842 155 R CB 0.953 31.273 30.300 0.034 0.000 1.163 155 R HN 0.616 nan 8.270 nan 0.000 0.450 156 Q N 1.971 121.802 119.800 0.052 0.000 2.246 156 Q HA 0.183 4.523 4.340 0.000 0.000 0.222 156 Q C -0.300 175.725 176.000 0.042 0.000 0.851 156 Q CA -0.132 55.708 55.803 0.062 0.000 0.945 156 Q CB 0.570 29.339 28.738 0.053 0.000 1.122 156 Q HN 0.620 nan 8.270 nan 0.000 0.508 157 N N -0.243 118.469 118.700 0.021 0.000 2.430 157 N HA 0.331 5.071 4.740 0.000 0.000 0.292 157 N C 0.552 176.051 175.510 -0.018 0.000 1.051 157 N CA 0.255 53.310 53.050 0.008 0.000 0.917 157 N CB 1.606 40.099 38.487 0.010 0.000 1.164 157 N HN 0.138 nan 8.380 nan 0.000 0.484 158 G N -0.052 108.733 108.800 -0.025 0.000 2.141 158 G HA2 -0.209 3.752 3.960 0.000 0.000 0.231 158 G HA3 -0.209 3.752 3.960 0.000 0.000 0.231 158 G C -0.633 174.208 174.900 -0.098 0.000 0.984 158 G CA 0.148 45.214 45.100 -0.058 0.000 0.660 158 G HN 0.594 nan 8.290 nan 0.000 0.525 159 V N 1.848 121.728 119.914 -0.057 0.000 2.439 159 V HA 0.725 4.845 4.120 0.000 0.000 0.282 159 V C 0.252 176.349 176.094 0.006 0.000 1.039 159 V CA -0.842 61.434 62.300 -0.041 0.000 0.913 159 V CB 1.870 33.732 31.823 0.065 0.000 0.983 159 V HN 0.311 nan 8.190 nan 0.000 0.460 160 L N 5.482 126.704 121.223 -0.002 0.000 2.404 160 L HA 0.629 4.970 4.340 0.000 0.000 0.272 160 L C -0.984 175.876 176.870 -0.017 0.000 0.980 160 L CA -0.141 54.702 54.840 0.004 0.000 0.836 160 L CB 1.743 43.794 42.059 -0.014 0.000 1.238 160 L HN 0.630 nan 8.230 nan 0.000 0.408 161 N N 2.282 120.947 118.700 -0.058 0.000 2.361 161 N HA 0.547 5.288 4.740 0.000 0.000 0.302 161 N C -0.974 174.311 175.510 -0.375 0.000 1.074 161 N CA -0.265 52.606 53.050 -0.298 0.000 0.850 161 N CB 2.286 40.485 38.487 -0.480 0.000 1.228 161 N HN 0.507 nan 8.380 nan 0.000 0.491 162 S N 0.831 116.223 115.700 -0.513 0.000 2.540 162 S HA 0.652 5.122 4.470 0.000 0.000 0.275 162 S C -1.733 172.704 174.600 -0.272 0.000 1.123 162 S CA -0.728 57.353 58.200 -0.197 0.000 0.907 162 S CB 0.754 63.953 63.200 -0.002 0.000 1.081 162 S HN 0.418 nan 8.310 nan 0.000 0.476 163 W N 2.439 123.815 121.300 0.126 0.000 2.781 163 W HA 0.413 5.074 4.660 0.000 0.000 0.345 163 W C 0.275 176.867 176.519 0.121 0.000 1.085 163 W CA -0.831 56.599 57.345 0.141 0.000 1.198 163 W CB 1.725 31.259 29.460 0.122 0.000 1.423 163 W HN 0.771 nan 8.180 nan 0.000 0.532 164 T N -1.581 113.182 114.554 0.348 0.000 2.927 164 T HA 0.211 4.561 4.350 0.000 0.000 0.281 164 T C -0.139 174.725 174.700 0.273 0.000 0.998 164 T CA -0.535 61.702 62.100 0.228 0.000 1.019 164 T CB 2.301 71.249 68.868 0.133 0.000 1.061 164 T HN 0.231 nan 8.240 nan 0.000 0.518 165 D N -0.283 120.227 120.400 0.183 0.000 2.433 165 D HA 0.100 4.740 4.640 0.000 0.000 0.255 165 D C 0.021 176.372 176.300 0.084 0.000 1.226 165 D CA -0.385 53.729 54.000 0.191 0.000 1.015 165 D CB 1.016 41.882 40.800 0.110 0.000 1.091 165 D HN 0.677 nan 8.370 nan 0.000 0.527 166 Q N 0.984 120.768 119.800 -0.028 0.000 2.289 166 Q HA -0.020 4.321 4.340 0.000 0.000 0.273 166 Q C -0.619 175.239 176.000 -0.238 0.000 1.029 166 Q CA -0.242 55.298 55.803 -0.437 0.000 0.896 166 Q CB 0.577 29.062 28.738 -0.421 0.000 1.182 166 Q HN 0.255 nan 8.270 nan 0.000 0.385 167 D N 1.743 121.981 120.400 -0.269 0.000 2.417 167 D HA -0.040 4.600 4.640 0.000 0.000 0.250 167 D C 0.538 176.759 176.300 -0.132 0.000 1.166 167 D CA 0.211 54.117 54.000 -0.156 0.000 0.881 167 D CB 1.012 41.723 40.800 -0.148 0.000 1.164 167 D HN 0.614 nan 8.370 nan 0.000 0.467 168 S N 3.338 118.986 115.700 -0.086 0.000 2.603 168 S HA -0.019 4.452 4.470 0.000 0.000 0.220 168 S C 1.167 175.730 174.600 -0.062 0.000 0.967 168 S CA 0.136 58.295 58.200 -0.068 0.000 0.920 168 S CB 0.178 63.352 63.200 -0.044 0.000 0.773 168 S HN 0.325 nan 8.310 nan 0.000 0.529 169 K N 1.801 122.162 120.400 -0.066 0.000 2.242 169 K HA 0.133 4.454 4.320 0.000 0.000 0.200 169 K C 0.476 177.039 176.600 -0.062 0.000 1.050 169 K CA 1.144 57.398 56.287 -0.055 0.000 0.981 169 K CB -0.165 32.307 32.500 -0.046 0.000 0.795 169 K HN 0.697 nan 8.250 nan 0.000 0.477 170 D N -2.081 118.271 120.400 -0.081 0.000 2.530 170 D HA 0.112 4.752 4.640 0.000 0.000 0.253 170 D C -0.288 175.939 176.300 -0.121 0.000 1.338 170 D CA -0.148 53.802 54.000 -0.084 0.000 0.806 170 D CB 0.333 41.096 40.800 -0.061 0.000 1.160 170 D HN -0.162 nan 8.370 nan 0.000 0.514 171 S N -0.564 115.044 115.700 -0.152 0.000 3.476 171 S HA -0.176 4.294 4.470 0.000 0.000 0.309 171 S C 0.567 175.019 174.600 -0.247 0.000 1.222 171 S CA 1.184 59.257 58.200 -0.211 0.000 0.922 171 S CB -2.404 60.662 63.200 -0.224 0.000 1.023 171 S HN 0.870 nan 8.310 nan 0.000 0.591 172 T N -1.353 113.066 114.554 -0.225 0.000 2.936 172 T HA 0.761 5.112 4.350 0.000 0.000 0.282 172 T C -0.350 174.085 174.700 -0.442 0.000 1.003 172 T CA -0.628 61.351 62.100 -0.202 0.000 1.005 172 T CB 1.072 69.891 68.868 -0.081 0.000 1.097 172 T HN 0.145 nan 8.240 nan 0.000 0.532 173 Y N -0.608 119.498 120.300 -0.323 0.000 2.549 173 Y HA 0.673 5.223 4.550 0.000 0.000 0.339 173 Y C 0.512 176.001 175.900 -0.686 0.000 1.053 173 Y CA -0.803 57.019 58.100 -0.464 0.000 1.105 173 Y CB 2.563 40.682 38.460 -0.569 0.000 1.258 173 Y HN 0.774 nan 8.280 nan 0.000 0.478 174 S N 2.672 118.302 115.700 -0.115 0.000 2.569 174 S HA 0.775 5.245 4.470 0.000 0.000 0.280 174 S C -1.162 173.598 174.600 0.266 0.000 1.111 174 S CA -0.936 57.306 58.200 0.070 0.000 0.887 174 S CB 1.789 65.026 63.200 0.062 0.000 1.095 174 S HN 0.646 nan 8.310 nan 0.000 0.476 175 M N 0.894 120.713 119.600 0.365 0.000 2.531 175 M HA 0.767 5.247 4.480 0.000 0.000 0.286 175 M C -1.470 174.908 176.300 0.129 0.000 1.232 175 M CA -0.379 55.000 55.300 0.132 0.000 0.877 175 M CB 2.197 34.785 32.600 -0.020 0.000 1.726 175 M HN 0.500 nan 8.290 nan 0.000 0.463 176 S N 1.418 117.117 115.700 -0.000 0.000 2.500 176 S HA 0.739 5.209 4.470 0.000 0.000 0.301 176 S C -1.502 173.050 174.600 -0.079 0.000 1.092 176 S CA -0.463 57.796 58.200 0.098 0.000 1.030 176 S CB 1.821 65.171 63.200 0.248 0.000 1.031 176 S HN 0.793 nan 8.310 nan 0.000 0.483 177 S N 2.986 118.680 115.700 -0.010 0.000 2.647 177 S HA 0.682 5.152 4.470 0.000 0.000 0.300 177 S C -1.118 173.621 174.600 0.232 0.000 1.129 177 S CA -0.383 57.885 58.200 0.113 0.000 1.029 177 S CB 1.222 64.540 63.200 0.197 0.000 1.007 177 S HN 0.724 nan 8.310 nan 0.000 0.484 178 T N 4.880 119.492 114.554 0.097 0.000 2.824 178 T HA 0.511 4.862 4.350 0.000 0.000 0.282 178 T C -1.077 173.476 174.700 -0.244 0.000 0.993 178 T CA -0.420 61.649 62.100 -0.050 0.000 0.967 178 T CB 1.184 70.006 68.868 -0.078 0.000 0.960 178 T HN 0.543 nan 8.240 nan 0.000 0.441 179 L N 3.714 124.588 121.223 -0.581 0.000 2.298 179 L HA 0.633 4.973 4.340 0.000 0.000 0.284 179 L C -0.382 176.252 176.870 -0.394 0.000 1.013 179 L CA 0.128 54.550 54.840 -0.697 0.000 0.824 179 L CB 1.261 42.513 42.059 -1.346 0.000 1.221 179 L HN 0.573 nan 8.230 nan 0.000 0.418 180 T N 6.347 120.758 114.554 -0.239 0.000 2.797 180 T HA 0.729 5.079 4.350 0.000 0.000 0.279 180 T C -0.274 174.370 174.700 -0.092 0.000 0.991 180 T CA -0.293 61.714 62.100 -0.155 0.000 0.979 180 T CB 1.032 69.832 68.868 -0.113 0.000 0.943 180 T HN 0.492 nan 8.240 nan 0.000 0.444 181 L N 1.347 122.536 121.223 -0.055 0.000 2.301 181 L HA 0.676 5.016 4.340 0.000 0.000 0.249 181 L C 0.704 177.581 176.870 0.013 0.000 1.069 181 L CA -1.407 53.443 54.840 0.017 0.000 0.865 181 L CB 1.746 43.874 42.059 0.116 0.000 1.467 181 L HN 0.633 nan 8.230 nan 0.000 0.419 182 T N -3.398 111.180 114.554 0.041 0.000 2.849 182 T HA 0.180 4.531 4.350 0.000 0.000 0.284 182 T C 0.713 175.451 174.700 0.064 0.000 1.004 182 T CA -0.569 61.549 62.100 0.030 0.000 1.021 182 T CB 1.483 70.367 68.868 0.027 0.000 1.013 182 T HN 0.706 nan 8.240 nan 0.000 0.527 183 K N 0.248 120.676 120.400 0.047 0.000 2.097 183 K HA -0.167 4.154 4.320 0.000 0.000 0.206 183 K C 1.319 177.989 176.600 0.117 0.000 1.049 183 K CA 1.607 57.947 56.287 0.088 0.000 0.933 183 K CB -0.285 32.243 32.500 0.046 0.000 0.717 183 K HN 0.597 nan 8.250 nan 0.000 0.442 184 D N 0.841 121.276 120.400 0.058 0.000 2.097 184 D HA -0.183 4.457 4.640 0.000 0.000 0.195 184 D C 1.784 178.080 176.300 -0.007 0.000 0.989 184 D CA 1.133 55.147 54.000 0.023 0.000 0.827 184 D CB -0.072 40.731 40.800 0.005 0.000 0.966 184 D HN 0.412 nan 8.370 nan 0.000 0.456 185 E N -0.725 119.481 120.200 0.010 0.000 2.106 185 E HA -0.190 4.160 4.350 0.000 0.000 0.192 185 E C 2.037 178.601 176.600 -0.060 0.000 0.984 185 E CA 0.370 56.734 56.400 -0.060 0.000 0.806 185 E CB -0.068 29.657 29.700 0.041 0.000 0.750 185 E HN 0.267 nan 8.360 nan 0.000 0.458 186 Y N 1.833 122.151 120.300 0.029 0.000 2.128 186 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 186 Y C 1.436 177.410 175.900 0.123 0.000 1.154 186 Y CA 1.879 60.063 58.100 0.140 0.000 1.149 186 Y CB -0.039 38.446 38.460 0.042 0.000 0.976 186 Y HN 0.002 nan 8.280 nan 0.000 0.505 187 E N -0.160 119.993 120.200 -0.079 0.000 2.485 187 E HA -0.049 4.301 4.350 0.000 0.000 0.194 187 E C 1.550 178.056 176.600 -0.157 0.000 1.098 187 E CA -0.021 56.295 56.400 -0.140 0.000 0.878 187 E CB 0.030 29.733 29.700 0.004 0.000 0.939 187 E HN 0.384 nan 8.360 nan 0.000 0.503 188 R N -0.113 120.230 120.500 -0.262 0.000 2.404 188 R HA 0.073 4.413 4.340 0.000 0.000 0.237 188 R C 0.128 176.239 176.300 -0.314 0.000 0.907 188 R CA 0.034 55.949 56.100 -0.308 0.000 1.063 188 R CB 0.519 30.586 30.300 -0.389 0.000 1.134 188 R HN 0.069 nan 8.270 nan 0.000 0.529 189 H N -1.020 117.992 119.070 -0.096 0.000 2.676 189 H HA 0.328 4.884 4.556 0.000 0.000 0.352 189 H C 0.064 175.290 175.328 -0.169 0.000 1.193 189 H CA -0.796 55.149 56.048 -0.171 0.000 1.243 189 H CB 1.593 31.172 29.762 -0.303 0.000 1.751 189 H HN -0.039 nan 8.280 nan 0.000 0.567 190 N N -0.032 118.622 118.700 -0.076 0.000 2.523 190 N HA 0.013 4.753 4.740 0.000 0.000 0.209 190 N C -0.073 175.352 175.510 -0.142 0.000 1.039 190 N CA 0.302 53.309 53.050 -0.073 0.000 1.002 190 N CB -0.031 38.420 38.487 -0.060 0.000 1.270 190 N HN 0.249 nan 8.380 nan 0.000 0.481 191 S N 0.364 115.896 115.700 -0.281 0.000 2.508 191 S HA 0.481 4.951 4.470 0.000 0.000 0.284 191 S C -1.082 173.170 174.600 -0.581 0.000 1.192 191 S CA -0.420 57.590 58.200 -0.316 0.000 1.070 191 S CB 0.703 63.781 63.200 -0.204 0.000 1.004 191 S HN 0.174 nan 8.310 nan 0.000 0.493 192 Y N 0.926 120.983 120.300 -0.406 0.000 2.326 192 Y HA 0.427 4.977 4.550 0.000 0.000 0.329 192 Y C 0.383 176.198 175.900 -0.141 0.000 0.973 192 Y CA -0.611 57.328 58.100 -0.267 0.000 1.162 192 Y CB 1.864 40.062 38.460 -0.437 0.000 1.147 192 Y HN 0.474 nan 8.280 nan 0.000 0.456 193 T N 2.660 117.271 114.554 0.094 0.000 2.824 193 T HA 0.263 4.613 4.350 0.000 0.000 0.282 193 T C -1.124 173.480 174.700 -0.160 0.000 0.993 193 T CA -0.521 61.569 62.100 -0.015 0.000 0.967 193 T CB 1.036 69.862 68.868 -0.069 0.000 0.960 193 T HN 0.720 nan 8.240 nan 0.000 0.441 194 c N 4.114 122.483 118.600 -0.384 0.000 2.255 194 c HA 0.593 5.163 4.570 0.000 0.000 0.326 194 c C 0.124 173.961 174.090 -0.422 0.000 1.258 194 c CA -0.414 55.446 56.329 -0.782 0.000 1.676 194 c CB -1.033 41.019 42.510 -0.764 0.000 2.314 194 c HN 0.993 nan 8.230 nan 0.000 0.509 195 E N 4.211 124.180 120.200 -0.384 0.000 2.185 195 E HA 0.656 5.006 4.350 0.000 0.000 0.261 195 E C -0.787 175.692 176.600 -0.201 0.000 0.879 195 E CA -0.269 55.995 56.400 -0.227 0.000 0.756 195 E CB 1.564 31.170 29.700 -0.157 0.000 1.152 195 E HN 0.888 nan 8.360 nan 0.000 0.416 196 A N 3.219 125.939 122.820 -0.167 0.000 2.325 196 A HA 0.649 4.969 4.320 0.000 0.000 0.333 196 A C -0.510 177.025 177.584 -0.082 0.000 1.155 196 A CA -0.557 51.395 52.037 -0.142 0.000 0.814 196 A CB 1.784 20.671 19.000 -0.189 0.000 1.206 196 A HN 0.544 nan 8.150 nan 0.000 0.482 197 T N 2.399 116.921 114.554 -0.053 0.000 2.786 197 T HA 0.552 4.902 4.350 0.000 0.000 0.283 197 T C -0.785 173.939 174.700 0.040 0.000 0.992 197 T CA -0.051 62.040 62.100 -0.014 0.000 0.954 197 T CB 0.153 69.011 68.868 -0.017 0.000 0.934 197 T HN 0.674 nan 8.240 nan 0.000 0.440 198 H N 1.649 120.670 119.070 -0.082 0.000 3.012 198 H HA 0.298 4.854 4.556 0.000 0.000 0.367 198 H C 0.738 176.044 175.328 -0.037 0.000 1.211 198 H CA -0.679 55.323 56.048 -0.077 0.000 1.139 198 H CB 2.031 31.724 29.762 -0.116 0.000 1.838 198 H HN 0.568 nan 8.280 nan 0.000 0.550 199 K N 0.920 121.012 120.400 -0.514 0.000 2.127 199 K HA -0.139 4.181 4.320 0.000 0.000 0.208 199 K C 1.242 177.765 176.600 -0.128 0.000 1.047 199 K CA 2.236 58.335 56.287 -0.312 0.000 0.927 199 K CB -0.167 32.100 32.500 -0.387 0.000 0.716 199 K HN 0.632 nan 8.250 nan 0.000 0.450 200 T N -1.804 112.736 114.554 -0.022 0.000 3.227 200 T HA 0.026 4.376 4.350 0.000 0.000 0.257 200 T C 0.416 175.166 174.700 0.083 0.000 1.162 200 T CA 0.149 62.317 62.100 0.114 0.000 1.051 200 T CB -0.015 69.009 68.868 0.259 0.000 0.953 200 T HN 0.083 nan 8.240 nan 0.000 0.535 201 S N 0.196 115.924 115.700 0.048 0.000 2.562 201 S HA 0.414 4.884 4.470 0.000 0.000 0.274 201 S C 0.858 175.463 174.600 0.008 0.000 1.160 201 S CA -0.142 58.076 58.200 0.031 0.000 0.933 201 S CB 1.461 64.683 63.200 0.036 0.000 1.100 201 S HN 0.398 nan 8.310 nan 0.000 0.468 202 T N 0.575 115.131 114.554 0.003 0.000 3.085 202 T HA 0.196 4.546 4.350 0.000 0.000 0.263 202 T C 0.767 175.463 174.700 -0.007 0.000 1.127 202 T CA 0.721 62.818 62.100 -0.005 0.000 1.103 202 T CB -0.420 68.445 68.868 -0.004 0.000 0.921 202 T HN 0.813 nan 8.240 nan 0.000 0.510 203 S N 1.337 117.034 115.700 -0.006 0.000 2.566 203 S HA 0.661 5.131 4.470 0.000 0.000 0.298 203 S C -3.159 171.432 174.600 -0.015 0.000 1.083 203 S CA -1.864 56.329 58.200 -0.012 0.000 0.978 203 S CB 1.866 65.059 63.200 -0.011 0.000 1.073 203 S HN 0.107 nan 8.310 nan 0.000 0.491 204 P HA 0.176 nan 4.420 nan 0.000 0.266 204 P C -0.764 176.511 177.300 -0.041 0.000 1.195 204 P CA -0.098 62.980 63.100 -0.036 0.000 0.768 204 P CB 0.255 31.927 31.700 -0.045 0.000 0.838 205 I N 2.773 123.312 120.570 -0.052 0.000 2.352 205 I HA 0.180 4.350 4.170 0.000 0.000 0.290 205 I C 0.473 176.539 176.117 -0.085 0.000 1.036 205 I CA -0.432 60.832 61.300 -0.059 0.000 1.336 205 I CB 1.014 38.973 38.000 -0.068 0.000 1.407 205 I HN 0.054 nan 8.210 nan 0.000 0.497 206 V N 6.529 126.400 119.914 -0.072 0.000 2.680 206 V HA 0.521 4.641 4.120 0.000 0.000 0.309 206 V C -0.384 175.666 176.094 -0.073 0.000 1.052 206 V CA -0.735 61.515 62.300 -0.084 0.000 0.908 206 V CB 2.270 34.053 31.823 -0.067 0.000 1.001 206 V HN 0.662 nan 8.190 nan 0.000 0.431 207 K N 2.636 122.982 120.400 -0.090 0.000 2.553 207 K HA 0.737 5.057 4.320 0.000 0.000 0.250 207 K C -0.871 175.709 176.600 -0.033 0.000 0.953 207 K CA -0.173 56.079 56.287 -0.058 0.000 0.800 207 K CB 1.970 34.427 32.500 -0.072 0.000 1.243 207 K HN 0.917 nan 8.250 nan 0.000 0.435 208 S N 2.021 117.735 115.700 0.024 0.000 2.671 208 S HA 0.834 5.304 4.470 0.000 0.000 0.277 208 S C -1.152 173.557 174.600 0.183 0.000 1.165 208 S CA -0.954 57.282 58.200 0.060 0.000 0.822 208 S CB 0.964 64.155 63.200 -0.014 0.000 1.150 208 S HN 0.628 nan 8.310 nan 0.000 0.479 209 F N -1.015 118.997 119.950 0.104 0.000 2.654 209 F HA 0.799 5.326 4.527 0.000 0.000 0.308 209 F C -1.904 173.988 175.800 0.154 0.000 1.108 209 F CA -1.021 57.041 58.000 0.103 0.000 0.957 209 F CB 0.899 39.954 39.000 0.091 0.000 1.309 209 F HN 0.505 nan 8.300 nan 0.000 0.446 210 N N 1.694 120.561 118.700 0.278 0.000 2.417 210 N HA 0.471 5.211 4.740 0.000 0.000 0.274 210 N C -1.269 174.458 175.510 0.362 0.000 0.987 210 N CA -0.974 52.178 53.050 0.170 0.000 0.912 210 N CB 1.482 40.029 38.487 0.100 0.000 1.177 210 N HN 0.753 nan 8.380 nan 0.000 0.490 211 R N 0.976 121.692 120.500 0.359 0.000 2.410 211 R HA 0.592 4.932 4.340 0.000 0.000 0.288 211 R C -0.573 175.826 176.300 0.164 0.000 1.051 211 R CA -0.363 55.956 56.100 0.364 0.000 1.021 211 R CB 0.789 31.287 30.300 0.329 0.000 1.032 211 R HN 0.535 nan 8.270 nan 0.000 0.481 212 N N -0.372 118.404 118.700 0.127 0.000 3.689 212 N HA 0.231 4.971 4.740 0.000 0.000 0.340 212 N C -1.800 173.747 175.510 0.062 0.000 1.466 212 N CA -0.819 52.273 53.050 0.071 0.000 0.673 212 N CB 1.175 39.700 38.487 0.063 0.000 3.077 212 N HN 0.784 nan 8.380 nan 0.000 0.535 213 E N 0.349 120.577 120.200 0.047 0.000 2.366 213 E HA 0.657 5.007 4.350 0.000 0.000 0.278 213 E C -1.088 175.532 176.600 0.034 0.000 0.923 213 E CA -0.621 55.804 56.400 0.040 0.000 0.761 213 E CB 2.048 31.767 29.700 0.031 0.000 1.231 213 E HN 0.784 nan 8.360 nan 0.000 0.443 214 C N 0.000 119.318 119.300 0.030 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.033 59.018 0.024 0.000 1.963 214 C CB 0.000 27.753 27.740 0.022 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568