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 3o11_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL MKPGASVKIS cKATGYTFST SWIEWIKQRP GHGLEWIGEV DATA SEQUENCE LPGSGKSNHN ANFKGRATFT ADTASNTAYM QLSSLTSEDS AVYYcAREGS DATA SEQUENCE NNNALAYWGQ GTLVTVSAAS TKGPSVFPLA PSXXXXXXGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPKS CHHHHH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.935 176.094 -0.265 0.000 1.182 2 V CA 0.000 62.044 62.300 -0.426 0.000 1.235 2 V CB 0.000 31.033 31.823 -1.317 0.000 1.184 3 Q N 4.054 123.811 119.800 -0.072 0.000 2.413 3 Q HA 0.861 5.202 4.340 0.001 0.000 0.276 3 Q C -1.410 174.615 176.000 0.041 0.000 1.099 3 Q CA -0.808 55.004 55.803 0.015 0.000 0.814 3 Q CB 3.381 32.139 28.738 0.033 0.000 1.379 3 Q HN 0.698 nan 8.270 nan 0.000 0.436 4 L N 2.036 123.293 121.223 0.058 0.000 2.372 4 L HA 0.454 4.795 4.340 0.001 0.000 0.274 4 L C -0.943 175.958 176.870 0.052 0.000 0.988 4 L CA -0.842 54.026 54.840 0.047 0.000 0.833 4 L CB 1.735 43.808 42.059 0.023 0.000 1.236 4 L HN 0.434 nan 8.230 nan 0.000 0.410 5 Q N 3.196 123.016 119.800 0.033 0.000 2.347 5 Q HA 0.393 4.733 4.340 0.001 0.000 0.262 5 Q C -1.082 174.941 176.000 0.039 0.000 0.980 5 Q CA -0.169 55.656 55.803 0.036 0.000 0.867 5 Q CB 1.549 30.297 28.738 0.017 0.000 1.242 5 Q HN 0.503 nan 8.270 nan 0.000 0.453 6 Q N 1.247 121.085 119.800 0.063 0.000 2.215 6 Q HA 0.463 4.804 4.340 0.001 0.000 0.256 6 Q C -0.394 175.648 176.000 0.071 0.000 0.972 6 Q CA -0.749 55.105 55.803 0.085 0.000 0.889 6 Q CB 1.703 30.515 28.738 0.125 0.000 1.281 6 Q HN 0.813 nan 8.270 nan 0.000 0.456 7 S N 0.344 116.094 115.700 0.084 0.000 2.550 7 S HA 0.092 4.562 4.470 0.001 0.000 0.285 7 S C 0.500 175.131 174.600 0.052 0.000 1.326 7 S CA 0.128 58.369 58.200 0.067 0.000 1.037 7 S CB 0.207 63.456 63.200 0.082 0.000 0.838 7 S HN 0.666 nan 8.310 nan 0.000 0.519 8 G N 2.375 111.192 108.800 0.028 0.000 2.570 8 G HA2 0.475 4.436 3.960 0.001 0.000 0.276 8 G HA3 0.475 4.436 3.960 0.001 0.000 0.276 8 G C -2.596 172.305 174.900 0.001 0.000 1.346 8 G CA -1.225 43.879 45.100 0.006 0.000 1.034 8 G HN 0.723 nan 8.290 nan 0.000 0.512 9 P HA 0.267 nan 4.420 nan 0.000 0.275 9 P C -0.940 176.341 177.300 -0.031 0.000 1.228 9 P CA 0.006 63.087 63.100 -0.033 0.000 0.786 9 P CB 1.435 33.090 31.700 -0.075 0.000 0.927 10 E N 1.696 121.887 120.200 -0.015 0.000 2.246 10 E HA 0.322 4.673 4.350 0.001 0.000 0.266 10 E C -1.011 175.590 176.600 0.001 0.000 0.880 10 E CA -0.911 55.484 56.400 -0.008 0.000 0.762 10 E CB 2.181 31.878 29.700 -0.006 0.000 1.180 10 E HN 0.293 nan 8.360 nan 0.000 0.416 11 L N 4.224 125.454 121.223 0.012 0.000 2.262 11 L HA 0.428 4.769 4.340 0.001 0.000 0.288 11 L C -1.049 175.855 176.870 0.057 0.000 1.035 11 L CA -0.159 54.710 54.840 0.049 0.000 0.820 11 L CB 0.560 42.668 42.059 0.083 0.000 1.204 11 L HN 0.403 nan 8.230 nan 0.000 0.424 12 M N 4.029 123.665 119.600 0.061 0.000 2.598 12 M HA 0.468 4.948 4.480 0.001 0.000 0.317 12 M C -0.135 176.205 176.300 0.066 0.000 1.179 12 M CA -0.605 54.723 55.300 0.046 0.000 0.936 12 M CB 2.010 34.620 32.600 0.017 0.000 1.713 12 M HN 0.454 nan 8.290 nan 0.000 0.460 13 K N 1.707 122.136 120.400 0.049 0.000 2.202 13 K HA 0.384 4.705 4.320 0.001 0.000 0.264 13 K C -2.328 174.295 176.600 0.037 0.000 1.010 13 K CA -1.456 54.860 56.287 0.048 0.000 0.940 13 K CB -0.018 32.502 32.500 0.033 0.000 0.983 13 K HN 0.288 nan 8.250 nan 0.000 0.475 14 P HA -0.019 nan 4.420 nan 0.000 0.268 14 P C 0.626 177.935 177.300 0.016 0.000 1.205 14 P CA 0.596 63.715 63.100 0.031 0.000 0.771 14 P CB 0.619 32.339 31.700 0.033 0.000 0.858 15 G N 1.181 109.987 108.800 0.010 0.000 2.317 15 G HA2 -0.220 3.741 3.960 0.001 0.000 0.227 15 G HA3 -0.220 3.741 3.960 0.001 0.000 0.227 15 G C 0.646 175.539 174.900 -0.011 0.000 1.042 15 G CA 0.182 45.282 45.100 -0.001 0.000 0.623 15 G HN 0.829 nan 8.290 nan 0.000 0.509 16 A N 0.075 122.889 122.820 -0.011 0.000 2.251 16 A HA 0.798 5.119 4.320 0.001 0.000 0.277 16 A C 0.963 178.522 177.584 -0.042 0.000 1.313 16 A CA 1.426 53.449 52.037 -0.023 0.000 0.813 16 A CB 0.155 19.146 19.000 -0.016 0.000 1.210 16 A HN 2.201 nan 8.150 nan 0.000 0.509 17 S N -2.317 113.349 115.700 -0.056 0.000 2.540 17 S HA 0.575 5.046 4.470 0.001 0.000 0.275 17 S C -1.090 173.453 174.600 -0.094 0.000 1.123 17 S CA -0.253 57.895 58.200 -0.087 0.000 0.907 17 S CB 1.139 64.277 63.200 -0.103 0.000 1.081 17 S HN 1.915 nan 8.310 nan 0.000 0.476 18 V N 1.956 121.793 119.914 -0.129 0.000 2.604 18 V HA 0.715 4.836 4.120 0.001 0.000 0.305 18 V C -1.138 174.858 176.094 -0.163 0.000 1.043 18 V CA -0.651 61.573 62.300 -0.125 0.000 0.888 18 V CB 1.791 33.542 31.823 -0.120 0.000 0.995 18 V HN 1.047 nan 8.190 nan 0.000 0.429 19 K N 6.760 127.091 120.400 -0.114 0.000 2.473 19 K HA 0.543 4.864 4.320 0.001 0.000 0.246 19 K C -0.994 175.610 176.600 0.007 0.000 1.011 19 K CA -0.476 55.755 56.287 -0.094 0.000 0.984 19 K CB 1.056 33.499 32.500 -0.095 0.000 1.250 19 K HN 0.714 nan 8.250 nan 0.000 0.454 20 I N 3.391 123.940 120.570 -0.036 0.000 2.342 20 I HA 0.056 4.227 4.170 0.001 0.000 0.291 20 I C 0.670 176.882 176.117 0.158 0.000 1.010 20 I CA -0.214 61.115 61.300 0.048 0.000 1.308 20 I CB 1.504 39.511 38.000 0.012 0.000 1.400 20 I HN 0.584 nan 8.210 nan 0.000 0.488 21 S N 5.209 121.004 115.700 0.157 0.000 2.652 21 S HA 0.475 4.946 4.470 0.001 0.000 0.270 21 S C -0.434 174.240 174.600 0.124 0.000 1.243 21 S CA -0.706 57.499 58.200 0.009 0.000 0.999 21 S CB 1.830 65.014 63.200 -0.026 0.000 0.973 21 S HN 0.775 nan 8.310 nan 0.000 0.544 22 c N 2.409 121.019 118.600 0.016 0.000 3.027 22 c HA 0.521 5.091 4.570 0.001 0.000 0.350 22 c C -0.630 173.440 174.090 -0.034 0.000 1.042 22 c CA -0.633 55.718 56.329 0.038 0.000 1.350 22 c CB -0.424 42.103 42.510 0.029 0.000 1.809 22 c HN 1.092 nan 8.230 nan 0.000 0.513 23 K N 4.180 124.549 120.400 -0.051 0.000 2.284 23 K HA 0.655 4.975 4.320 0.001 0.000 0.287 23 K C 0.041 176.606 176.600 -0.059 0.000 1.081 23 K CA 0.049 56.277 56.287 -0.098 0.000 0.910 23 K CB 0.790 33.233 32.500 -0.095 0.000 1.088 23 K HN 0.825 nan 8.250 nan 0.000 0.478 24 A N 3.882 126.653 122.820 -0.081 0.000 2.253 24 A HA 0.310 4.631 4.320 0.001 0.000 0.316 24 A C 0.040 177.585 177.584 -0.065 0.000 1.327 24 A CA -0.592 51.477 52.037 0.053 0.000 0.917 24 A CB 0.469 19.666 19.000 0.329 0.000 1.162 24 A HN 0.837 nan 8.150 nan 0.000 0.535 25 T N -0.870 113.687 114.554 0.004 0.000 2.922 25 T HA 0.651 5.001 4.350 0.001 0.000 0.281 25 T C 0.999 175.742 174.700 0.072 0.000 1.005 25 T CA 0.256 62.337 62.100 -0.033 0.000 0.982 25 T CB 1.244 70.092 68.868 -0.033 0.000 1.158 25 T HN 2.277 nan 8.240 nan 0.000 0.566 26 G N 0.362 109.180 108.800 0.029 0.000 2.153 26 G HA2 -0.122 3.839 3.960 0.001 0.000 0.252 26 G HA3 -0.122 3.839 3.960 0.001 0.000 0.252 26 G C -0.138 174.865 174.900 0.173 0.000 0.994 26 G CA 0.998 46.138 45.100 0.067 0.000 0.698 26 G HN 1.826 nan 8.290 nan 0.000 0.521 27 Y N -3.902 116.366 120.300 -0.054 0.000 2.741 27 Y HA 0.624 5.175 4.550 0.001 0.000 0.339 27 Y C -0.015 175.893 175.900 0.012 0.000 1.226 27 Y CA -0.850 57.229 58.100 -0.035 0.000 1.072 27 Y CB 0.214 38.633 38.460 -0.069 0.000 1.331 27 Y HN 0.147 nan 8.280 nan 0.000 0.453 28 T N 4.110 118.645 114.554 -0.031 0.000 2.771 28 T HA 0.033 4.384 4.350 0.001 0.000 0.277 28 T C 0.658 175.205 174.700 -0.256 0.000 0.919 28 T CA 0.151 62.190 62.100 -0.101 0.000 1.163 28 T CB -0.362 68.508 68.868 0.005 0.000 0.876 28 T HN 0.585 nan 8.240 nan 0.000 0.545 29 F N 4.139 123.737 119.950 -0.586 0.000 2.039 29 F HA -0.272 4.256 4.527 0.002 0.000 0.296 29 F C 2.531 178.188 175.800 -0.238 0.000 1.119 29 F CA 2.467 60.118 58.000 -0.582 0.000 1.211 29 F CB -0.900 37.888 39.000 -0.354 0.000 0.956 29 F HN 0.580 nan 8.300 nan 0.000 0.496 30 S N -1.435 114.142 115.700 -0.204 0.000 2.595 30 S HA -0.088 4.382 4.470 0.001 0.000 0.235 30 S C 1.457 175.927 174.600 -0.217 0.000 0.974 30 S CA 0.926 58.955 58.200 -0.286 0.000 0.942 30 S CB -1.346 61.763 63.200 -0.152 0.000 0.766 30 S HN 0.587 nan 8.310 nan 0.000 0.536 31 T N -1.799 112.692 114.554 -0.105 0.000 3.081 31 T HA 0.321 4.672 4.350 0.001 0.000 0.250 31 T C 0.415 175.102 174.700 -0.022 0.000 1.100 31 T CA -0.288 61.785 62.100 -0.045 0.000 1.038 31 T CB -0.017 68.868 68.868 0.028 0.000 0.962 31 T HN 0.241 nan 8.240 nan 0.000 0.516 32 S N 0.497 116.186 115.700 -0.017 0.000 2.571 32 S HA 0.466 4.936 4.470 0.001 0.000 0.284 32 S C -1.145 173.421 174.600 -0.057 0.000 1.128 32 S CA -1.140 57.082 58.200 0.036 0.000 0.970 32 S CB 0.911 64.178 63.200 0.113 0.000 1.039 32 S HN 0.448 nan 8.310 nan 0.000 0.485 33 W N 2.907 124.170 121.300 -0.061 0.000 2.209 33 W HA 0.244 4.905 4.660 0.002 0.000 0.344 33 W C 0.163 176.634 176.519 -0.081 0.000 1.285 33 W CA -0.158 57.144 57.345 -0.070 0.000 1.267 33 W CB 0.293 29.722 29.460 -0.051 0.000 1.167 33 W HN 0.313 nan 8.180 nan 0.000 0.574 34 I N 3.508 124.186 120.570 0.179 0.000 2.339 34 I HA 0.166 4.337 4.170 0.001 0.000 0.290 34 I C 0.151 176.291 176.117 0.039 0.000 0.994 34 I CA -1.033 60.295 61.300 0.047 0.000 1.191 34 I CB 0.957 38.988 38.000 0.052 0.000 1.343 34 I HN 0.356 nan 8.210 nan 0.000 0.458 35 E N 4.919 125.042 120.200 -0.128 0.000 2.250 35 E HA 0.403 4.754 4.350 0.001 0.000 0.269 35 E C -1.416 174.976 176.600 -0.347 0.000 1.018 35 E CA -0.348 56.015 56.400 -0.062 0.000 0.873 35 E CB 1.654 31.352 29.700 -0.003 0.000 1.134 35 E HN 0.362 nan 8.360 nan 0.000 0.403 36 W N 0.961 122.213 121.300 -0.080 0.000 2.830 36 W HA 0.457 5.117 4.660 0.001 0.000 0.335 36 W C -0.717 175.823 176.519 0.035 0.000 1.043 36 W CA -0.352 56.992 57.345 -0.001 0.000 1.239 36 W CB 0.988 30.487 29.460 0.064 0.000 1.378 36 W HN 0.214 nan 8.180 nan 0.000 0.456 37 I N 3.338 124.145 120.570 0.396 0.000 2.418 37 I HA 0.252 4.423 4.170 0.001 0.000 0.287 37 I C -0.054 176.310 176.117 0.411 0.000 1.008 37 I CA -0.983 60.570 61.300 0.423 0.000 1.104 37 I CB 1.594 39.900 38.000 0.510 0.000 1.264 37 I HN 0.206 nan 8.210 nan 0.000 0.438 38 K N 6.386 126.950 120.400 0.274 0.000 2.201 38 K HA 0.397 4.717 4.320 0.001 0.000 0.278 38 K C -0.693 175.931 176.600 0.040 0.000 1.027 38 K CA -0.437 55.835 56.287 -0.025 0.000 0.909 38 K CB 0.952 33.504 32.500 0.087 0.000 1.062 38 K HN 0.669 nan 8.250 nan 0.000 0.465 39 Q N 5.245 124.987 119.800 -0.097 0.000 2.394 39 Q HA 0.213 4.554 4.340 0.001 0.000 0.261 39 Q C -1.062 174.925 176.000 -0.021 0.000 1.023 39 Q CA -0.699 55.127 55.803 0.037 0.000 0.720 39 Q CB 1.065 29.909 28.738 0.177 0.000 1.241 39 Q HN 0.564 nan 8.270 nan 0.000 0.483 40 R N 3.011 123.539 120.500 0.047 0.000 2.560 40 R HA 0.402 4.743 4.340 0.001 0.000 0.270 40 R C -2.299 174.065 176.300 0.108 0.000 1.074 40 R CA -1.721 54.429 56.100 0.084 0.000 1.140 40 R CB 0.543 30.939 30.300 0.161 0.000 1.073 40 R HN 0.495 nan 8.270 nan 0.000 0.527 41 P HA -0.015 nan 4.420 nan 0.000 0.265 41 P C 0.589 177.922 177.300 0.056 0.000 1.193 41 P CA 0.747 63.890 63.100 0.072 0.000 0.765 41 P CB 0.568 32.309 31.700 0.068 0.000 0.823 42 G N 2.453 111.270 108.800 0.028 0.000 2.480 42 G HA2 -0.380 3.581 3.960 0.001 0.000 0.246 42 G HA3 -0.380 3.581 3.960 0.001 0.000 0.246 42 G C 0.878 175.749 174.900 -0.048 0.000 1.073 42 G CA 0.456 45.538 45.100 -0.030 0.000 0.643 42 G HN 0.685 nan 8.290 nan 0.000 0.525 43 H N 1.802 120.899 119.070 0.046 0.000 2.669 43 H HA 0.408 4.965 4.556 0.001 0.000 0.297 43 H C 2.052 177.420 175.328 0.065 0.000 1.071 43 H CA 0.743 56.823 56.048 0.053 0.000 1.182 43 H CB -0.379 29.416 29.762 0.055 0.000 1.343 43 H HN 1.010 nan 8.280 nan 0.000 0.582 44 G N 0.806 109.694 108.800 0.148 0.000 2.672 44 G HA2 -0.348 3.613 3.960 0.001 0.000 0.324 44 G HA3 -0.348 3.613 3.960 0.001 0.000 0.324 44 G C -0.167 174.821 174.900 0.148 0.000 1.286 44 G CA 0.408 45.581 45.100 0.120 0.000 1.004 44 G HN 0.303 nan 8.290 nan 0.000 0.548 45 L N 0.537 121.853 121.223 0.156 0.000 2.356 45 L HA 0.648 4.989 4.340 0.001 0.000 0.277 45 L C 0.121 177.127 176.870 0.227 0.000 0.996 45 L CA -0.497 54.464 54.840 0.202 0.000 0.822 45 L CB 2.029 44.208 42.059 0.200 0.000 1.256 45 L HN 0.771 nan 8.230 nan 0.000 0.413 46 E N 1.566 121.923 120.200 0.263 0.000 2.243 46 E HA 0.322 4.673 4.350 0.001 0.000 0.260 46 E C -1.793 175.057 176.600 0.417 0.000 0.985 46 E CA -0.805 55.782 56.400 0.311 0.000 0.858 46 E CB 1.900 31.774 29.700 0.290 0.000 1.210 46 E HN 0.482 nan 8.360 nan 0.000 0.411 47 W N 4.827 126.270 121.300 0.239 0.000 2.318 47 W HA 0.352 5.013 4.660 0.001 0.000 0.315 47 W C -0.314 176.366 176.519 0.268 0.000 1.033 47 W CA -0.532 56.940 57.345 0.211 0.000 1.275 47 W CB 0.272 29.809 29.460 0.127 0.000 1.250 47 W HN 0.592 nan 8.180 nan 0.000 0.421 48 I N 4.636 125.064 120.570 -0.237 0.000 2.094 48 I HA 0.216 4.387 4.170 0.001 0.000 0.234 48 I C 1.513 177.101 176.117 -0.881 0.000 1.063 48 I CA 1.431 62.445 61.300 -0.475 0.000 1.328 48 I CB -0.804 37.030 38.000 -0.276 0.000 1.058 48 I HN 0.503 nan 8.210 nan 0.000 0.400 49 G N 0.003 108.037 108.800 -1.277 0.000 2.340 49 G HA2 0.470 4.431 3.960 0.001 0.000 0.299 49 G HA3 0.470 4.431 3.960 0.001 0.000 0.299 49 G C -1.916 172.281 174.900 -1.171 0.000 1.291 49 G CA -0.541 43.532 45.100 -1.712 0.000 0.841 49 G HN 0.368 nan 8.290 nan 0.000 0.500 50 E N -1.888 117.845 120.200 -0.778 0.000 2.393 50 E HA 0.743 5.094 4.350 0.001 0.000 0.273 50 E C -1.898 174.725 176.600 0.037 0.000 0.918 50 E CA -1.125 55.190 56.400 -0.142 0.000 0.773 50 E CB 2.860 32.685 29.700 0.208 0.000 1.275 50 E HN 0.847 nan 8.360 nan 0.000 0.451 51 V N 2.265 122.363 119.914 0.306 0.000 2.760 51 V HA 0.381 4.502 4.120 0.001 0.000 0.309 51 V C -1.661 174.479 176.094 0.077 0.000 1.077 51 V CA -0.947 61.528 62.300 0.291 0.000 0.910 51 V CB 1.930 33.917 31.823 0.274 0.000 1.008 51 V HN 0.707 nan 8.190 nan 0.000 0.424 52 L N 9.351 130.322 121.223 -0.420 0.000 2.255 52 L HA 0.636 4.977 4.340 0.001 0.000 0.289 52 L C -2.379 174.209 176.870 -0.469 0.000 1.046 52 L CA -1.923 52.388 54.840 -0.881 0.000 0.816 52 L CB 1.184 42.274 42.059 -1.616 0.000 1.197 52 L HN 0.452 nan 8.230 nan 0.000 0.427 53 P HA 0.278 nan 4.420 nan 0.000 0.267 53 P C 0.637 177.770 177.300 -0.278 0.000 1.209 53 P CA 0.554 63.424 63.100 -0.384 0.000 0.763 53 P CB 0.754 31.894 31.700 -0.933 0.000 0.816 54 G N 2.618 111.339 108.800 -0.131 0.000 2.175 54 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 54 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 54 G C 0.791 175.631 174.900 -0.100 0.000 0.982 54 G CA 0.520 45.567 45.100 -0.089 0.000 0.641 54 G HN 0.662 nan 8.290 nan 0.000 0.527 55 S N -1.285 114.331 115.700 -0.141 0.000 2.628 55 S HA 0.455 4.926 4.470 0.001 0.000 0.246 55 S C 2.173 176.728 174.600 -0.074 0.000 1.062 55 S CA 1.509 59.642 58.200 -0.113 0.000 1.028 55 S CB 0.556 63.660 63.200 -0.159 0.000 0.985 55 S HN 2.265 nan 8.310 nan 0.000 0.551 56 G N 2.252 111.006 108.800 -0.078 0.000 2.166 56 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 56 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 56 G C -0.067 174.851 174.900 0.030 0.000 0.986 56 G CA 0.524 45.619 45.100 -0.008 0.000 0.683 56 G HN 0.571 nan 8.290 nan 0.000 0.527 57 K N 1.039 121.439 120.400 0.000 0.000 2.379 57 K HA 0.423 4.744 4.320 0.001 0.000 0.284 57 K C 0.524 177.267 176.600 0.239 0.000 1.044 57 K CA 0.725 57.086 56.287 0.123 0.000 0.974 57 K CB 1.205 33.822 32.500 0.194 0.000 0.962 57 K HN 0.593 nan 8.250 nan 0.000 0.474 58 S N 2.567 118.404 115.700 0.230 0.000 2.599 58 S HA 0.549 5.020 4.470 0.001 0.000 0.287 58 S C -0.771 173.832 174.600 0.006 0.000 1.105 58 S CA -1.056 57.273 58.200 0.215 0.000 0.899 58 S CB 1.708 65.057 63.200 0.249 0.000 1.100 58 S HN 0.498 nan 8.310 nan 0.000 0.482 59 N N 1.202 119.846 118.700 -0.094 0.000 2.229 59 N HA 0.546 5.286 4.740 0.001 0.000 0.298 59 N C -1.432 173.888 175.510 -0.316 0.000 1.114 59 N CA -0.574 52.327 53.050 -0.248 0.000 0.776 59 N CB 1.343 39.854 38.487 0.039 0.000 1.501 59 N HN 0.736 nan 8.380 nan 0.000 0.474 60 H N -0.469 118.660 119.070 0.098 0.000 2.670 60 H HA 0.361 4.918 4.556 0.001 0.000 0.361 60 H C -0.402 174.982 175.328 0.094 0.000 1.169 60 H CA -0.642 55.447 56.048 0.068 0.000 1.198 60 H CB 1.509 31.368 29.762 0.163 0.000 1.700 60 H HN 0.414 nan 8.280 nan 0.000 0.542 61 N N 0.298 119.131 118.700 0.221 0.000 2.434 61 N HA 0.147 4.887 4.740 0.001 0.000 0.272 61 N C 0.903 176.629 175.510 0.360 0.000 1.040 61 N CA 0.127 53.398 53.050 0.368 0.000 0.956 61 N CB 1.574 40.334 38.487 0.456 0.000 1.108 61 N HN 0.706 nan 8.380 nan 0.000 0.481 62 A N 4.685 127.665 122.820 0.267 0.000 1.884 62 A HA -0.280 4.041 4.320 0.001 0.000 0.219 62 A C 1.647 179.309 177.584 0.129 0.000 1.197 62 A CA 1.877 54.023 52.037 0.182 0.000 0.637 62 A CB -0.707 18.371 19.000 0.131 0.000 0.827 62 A HN 0.829 nan 8.150 nan 0.000 0.450 63 N N -0.802 117.940 118.700 0.070 0.000 2.322 63 N HA -0.172 4.569 4.740 0.001 0.000 0.189 63 N C 0.996 176.363 175.510 -0.238 0.000 1.012 63 N CA 1.572 54.555 53.050 -0.112 0.000 0.880 63 N CB -0.612 37.742 38.487 -0.223 0.000 0.967 63 N HN 0.617 nan 8.380 nan 0.000 0.439 64 F N 0.544 120.518 119.950 0.039 0.000 2.569 64 F HA 0.155 4.683 4.527 0.001 0.000 0.295 64 F C 0.420 176.203 175.800 -0.029 0.000 1.115 64 F CA -0.138 57.866 58.000 0.006 0.000 1.450 64 F CB -0.160 38.846 39.000 0.010 0.000 1.107 64 F HN -0.187 nan 8.300 nan 0.000 0.563 65 K N 0.654 121.126 120.400 0.121 0.000 4.007 65 K HA -0.195 4.126 4.320 0.001 0.000 0.279 65 K C 0.982 177.575 176.600 -0.012 0.000 0.919 65 K CA 0.304 56.613 56.287 0.037 0.000 0.800 65 K CB -2.083 30.426 32.500 0.015 0.000 1.572 65 K HN 0.583 nan 8.250 nan 0.000 0.443 66 G N 0.224 108.975 108.800 -0.082 0.000 2.304 66 G HA2 -0.427 3.534 3.960 0.001 0.000 0.252 66 G HA3 -0.427 3.534 3.960 0.001 0.000 0.252 66 G C 1.030 175.841 174.900 -0.149 0.000 1.014 66 G CA 0.577 45.588 45.100 -0.149 0.000 0.619 66 G HN 0.513 nan 8.290 nan 0.000 0.525 67 R N 0.886 121.332 120.500 -0.091 0.000 2.119 67 R HA 0.474 4.814 4.340 0.001 0.000 0.222 67 R C 1.700 177.873 176.300 -0.212 0.000 1.088 67 R CA 0.850 56.886 56.100 -0.105 0.000 0.984 67 R CB -0.056 30.229 30.300 -0.026 0.000 0.884 67 R HN 0.677 nan 8.270 nan 0.000 0.447 68 A N 1.869 124.542 122.820 -0.244 0.000 2.451 68 A HA 0.284 4.605 4.320 0.001 0.000 0.266 68 A C -0.419 176.766 177.584 -0.664 0.000 1.119 68 A CA 0.225 51.942 52.037 -0.533 0.000 0.786 68 A CB 0.325 19.054 19.000 -0.452 0.000 1.061 68 A HN 0.105 nan 8.150 nan 0.000 0.503 69 T N 2.448 116.450 114.554 -0.919 0.000 2.886 69 T HA 0.620 4.971 4.350 0.001 0.000 0.292 69 T C -1.036 173.132 174.700 -0.887 0.000 1.012 69 T CA -0.073 61.632 62.100 -0.658 0.000 0.982 69 T CB 0.737 69.393 68.868 -0.353 0.000 1.018 69 T HN 0.347 nan 8.240 nan 0.000 0.451 70 F N 2.120 122.034 119.950 -0.060 0.000 2.507 70 F HA 0.619 5.147 4.527 0.001 0.000 0.328 70 F C 0.835 176.668 175.800 0.055 0.000 1.136 70 F CA -0.788 57.187 58.000 -0.042 0.000 0.930 70 F CB 2.028 41.033 39.000 0.007 0.000 1.166 70 F HN 0.644 nan 8.300 nan 0.000 0.436 71 T N -0.219 114.485 114.554 0.249 0.000 2.888 71 T HA 0.960 5.311 4.350 0.001 0.000 0.288 71 T C -1.006 173.900 174.700 0.342 0.000 1.063 71 T CA -1.154 61.087 62.100 0.234 0.000 1.010 71 T CB 2.117 71.065 68.868 0.133 0.000 1.214 71 T HN 0.921 nan 8.240 nan 0.000 0.533 72 A N 0.931 123.931 122.820 0.300 0.000 2.456 72 A HA 0.564 4.885 4.320 0.001 0.000 0.288 72 A C -1.120 176.667 177.584 0.339 0.000 1.042 72 A CA -0.693 51.563 52.037 0.364 0.000 0.738 72 A CB 1.453 20.593 19.000 0.233 0.000 1.266 72 A HN 0.840 nan 8.150 nan 0.000 0.407 73 D N 3.462 124.098 120.400 0.394 0.000 2.522 73 D HA 0.121 4.762 4.640 0.001 0.000 0.218 73 D C 1.527 177.963 176.300 0.226 0.000 1.149 73 D CA 0.629 54.787 54.000 0.262 0.000 0.981 73 D CB 0.770 41.736 40.800 0.276 0.000 1.041 73 D HN 0.609 nan 8.370 nan 0.000 0.518 74 T N 0.526 115.246 114.554 0.276 0.000 2.996 74 T HA -0.088 4.263 4.350 0.001 0.000 0.271 74 T C 1.355 176.135 174.700 0.133 0.000 1.126 74 T CA 1.149 63.464 62.100 0.357 0.000 1.103 74 T CB 0.046 69.047 68.868 0.221 0.000 0.870 74 T HN 0.246 nan 8.240 nan 0.000 0.528 75 A N 0.724 123.566 122.820 0.038 0.000 2.303 75 A HA 0.435 4.756 4.320 0.001 0.000 0.217 75 A C 2.109 179.647 177.584 -0.077 0.000 1.205 75 A CA 0.528 52.554 52.037 -0.017 0.000 0.875 75 A CB 0.142 19.143 19.000 0.002 0.000 0.910 75 A HN 0.679 nan 8.150 nan 0.000 0.501 76 S N -0.564 115.064 115.700 -0.121 0.000 2.730 76 S HA 0.143 4.614 4.470 0.001 0.000 0.244 76 S C -0.033 174.363 174.600 -0.341 0.000 1.022 76 S CA -0.259 57.843 58.200 -0.164 0.000 1.014 76 S CB -0.483 62.669 63.200 -0.079 0.000 0.963 76 S HN 0.387 nan 8.310 nan 0.000 0.540 77 N N 1.758 120.083 118.700 -0.625 0.000 2.642 77 N HA -0.117 4.623 4.740 0.001 0.000 0.269 77 N C -1.164 173.689 175.510 -1.095 0.000 1.073 77 N CA 1.432 53.592 53.050 -1.484 0.000 0.748 77 N CB -1.495 36.369 38.487 -1.038 0.000 0.894 77 N HN 0.590 nan 8.380 nan 0.000 0.548 78 T N -0.305 113.833 114.554 -0.694 0.000 3.071 78 T HA 0.649 5.000 4.350 0.001 0.000 0.311 78 T C 0.006 174.710 174.700 0.008 0.000 1.042 78 T CA -0.412 61.520 62.100 -0.280 0.000 1.028 78 T CB 2.189 70.894 68.868 -0.272 0.000 1.068 78 T HN 0.450 nan 8.240 nan 0.000 0.451 79 A N 2.572 125.434 122.820 0.070 0.000 2.269 79 A HA 0.960 5.281 4.320 0.001 0.000 0.327 79 A C -1.578 175.969 177.584 -0.061 0.000 1.112 79 A CA -0.585 51.598 52.037 0.244 0.000 0.865 79 A CB 0.809 20.089 19.000 0.467 0.000 1.227 79 A HN 0.779 nan 8.150 nan 0.000 0.498 80 Y N -1.073 119.452 120.300 0.375 0.000 2.571 80 Y HA 0.605 5.155 4.550 0.001 0.000 0.341 80 Y C -0.282 175.451 175.900 -0.278 0.000 1.076 80 Y CA -0.597 57.553 58.100 0.083 0.000 1.029 80 Y CB 2.341 40.810 38.460 0.015 0.000 1.308 80 Y HN 0.701 nan 8.280 nan 0.000 0.461 81 M N 3.434 122.764 119.600 -0.450 0.000 2.149 81 M HA 0.379 4.860 4.480 0.001 0.000 0.273 81 M C -2.013 173.928 176.300 -0.599 0.000 0.972 81 M CA -0.392 54.411 55.300 -0.828 0.000 0.984 81 M CB 1.758 33.449 32.600 -1.514 0.000 1.699 81 M HN 0.894 nan 8.290 nan 0.000 0.462 82 Q N 3.931 123.407 119.800 -0.539 0.000 2.241 82 Q HA 0.610 4.951 4.340 0.001 0.000 0.254 82 Q C -1.877 173.849 176.000 -0.457 0.000 0.917 82 Q CA -0.475 55.086 55.803 -0.404 0.000 0.919 82 Q CB 1.848 30.406 28.738 -0.300 0.000 1.237 82 Q HN 0.858 nan 8.270 nan 0.000 0.434 83 L N 3.503 124.511 121.223 -0.359 0.000 2.406 83 L HA 0.419 4.760 4.340 0.001 0.000 0.270 83 L C -0.733 176.026 176.870 -0.184 0.000 0.982 83 L CA -0.350 54.311 54.840 -0.298 0.000 0.843 83 L CB 1.756 43.617 42.059 -0.330 0.000 1.225 83 L HN 0.802 nan 8.230 nan 0.000 0.412 84 S N 1.181 116.794 115.700 -0.144 0.000 2.722 84 S HA 0.533 5.003 4.470 0.001 0.000 0.292 84 S C 0.300 174.866 174.600 -0.056 0.000 1.135 84 S CA -0.375 57.767 58.200 -0.096 0.000 1.003 84 S CB 1.726 64.867 63.200 -0.099 0.000 1.067 84 S HN 0.617 nan 8.310 nan 0.000 0.546 85 S N -0.116 115.560 115.700 -0.040 0.000 3.628 85 S HA -0.123 4.348 4.470 0.001 0.000 0.373 85 S C -0.121 174.476 174.600 -0.004 0.000 0.968 85 S CA 0.178 58.367 58.200 -0.020 0.000 1.215 85 S CB -2.021 61.169 63.200 -0.017 0.000 0.912 85 S HN 0.653 nan 8.310 nan 0.000 0.495 86 L N 1.890 123.110 121.223 -0.005 0.000 2.418 86 L HA 0.341 4.681 4.340 0.001 0.000 0.274 86 L C 1.244 178.133 176.870 0.031 0.000 1.135 86 L CA 0.351 55.199 54.840 0.014 0.000 0.870 86 L CB 0.621 42.684 42.059 0.005 0.000 1.154 86 L HN 0.554 nan 8.230 nan 0.000 0.462 87 T N -1.402 113.180 114.554 0.047 0.000 2.844 87 T HA 0.240 4.591 4.350 0.001 0.000 0.274 87 T C 1.182 175.926 174.700 0.073 0.000 0.991 87 T CA -0.031 62.099 62.100 0.050 0.000 0.983 87 T CB 1.483 70.374 68.868 0.038 0.000 1.310 87 T HN 0.541 nan 8.240 nan 0.000 0.596 88 S N -0.419 115.325 115.700 0.073 0.000 2.453 88 S HA -0.037 4.434 4.470 0.001 0.000 0.231 88 S C 1.402 176.063 174.600 0.101 0.000 1.005 88 S CA 0.467 58.723 58.200 0.093 0.000 0.949 88 S CB -0.641 62.611 63.200 0.086 0.000 0.774 88 S HN 0.742 nan 8.310 nan 0.000 0.510 89 E N 1.406 121.657 120.200 0.084 0.000 2.409 89 E HA -0.081 4.269 4.350 0.001 0.000 0.198 89 E C 0.621 177.293 176.600 0.119 0.000 1.024 89 E CA 0.832 57.279 56.400 0.079 0.000 0.861 89 E CB -0.252 29.469 29.700 0.035 0.000 0.788 89 E HN 0.652 nan 8.360 nan 0.000 0.521 90 D N 0.842 121.336 120.400 0.157 0.000 2.347 90 D HA -0.005 4.636 4.640 0.001 0.000 0.213 90 D C 0.206 176.688 176.300 0.303 0.000 0.985 90 D CA 0.269 54.428 54.000 0.264 0.000 0.879 90 D CB 0.062 40.988 40.800 0.211 0.000 0.919 90 D HN -0.137 nan 8.370 nan 0.000 0.526 91 S N 0.852 116.672 115.700 0.199 0.000 2.589 91 S HA 0.402 4.873 4.470 0.001 0.000 0.306 91 S C 0.271 174.949 174.600 0.130 0.000 1.221 91 S CA -0.189 58.116 58.200 0.176 0.000 1.159 91 S CB 0.274 63.559 63.200 0.142 0.000 0.990 91 S HN 0.331 nan 8.310 nan 0.000 0.514 92 A N 3.349 126.234 122.820 0.107 0.000 2.586 92 A HA 0.634 4.955 4.320 0.001 0.000 0.290 92 A C -0.960 176.512 177.584 -0.186 0.000 1.086 92 A CA -0.757 51.209 52.037 -0.120 0.000 0.665 92 A CB 0.763 19.552 19.000 -0.352 0.000 1.279 92 A HN 0.454 nan 8.150 nan 0.000 0.423 93 V N 1.199 120.957 119.914 -0.261 0.000 2.488 93 V HA 0.307 4.428 4.120 0.001 0.000 0.277 93 V C -0.973 174.839 176.094 -0.470 0.000 1.046 93 V CA 0.315 62.436 62.300 -0.297 0.000 0.986 93 V CB 0.115 31.728 31.823 -0.351 0.000 0.989 93 V HN 0.637 nan 8.190 nan 0.000 0.475 94 Y N 4.487 124.706 120.300 -0.135 0.000 2.328 94 Y HA 0.555 5.105 4.550 0.001 0.000 0.337 94 Y C -0.358 175.561 175.900 0.032 0.000 1.008 94 Y CA -0.365 57.757 58.100 0.036 0.000 1.129 94 Y CB 1.278 39.823 38.460 0.141 0.000 1.185 94 Y HN 0.515 nan 8.280 nan 0.000 0.476 95 Y N 2.227 122.760 120.300 0.388 0.000 2.364 95 Y HA 0.479 5.029 4.550 0.001 0.000 0.340 95 Y C 0.101 176.018 175.900 0.028 0.000 0.975 95 Y CA -1.746 56.510 58.100 0.260 0.000 1.089 95 Y CB 1.249 39.931 38.460 0.370 0.000 1.192 95 Y HN 0.716 nan 8.280 nan 0.000 0.454 96 c N 1.206 119.731 118.600 -0.126 0.000 2.366 96 c HA 1.020 5.591 4.570 0.001 0.000 0.345 96 c C -0.001 173.820 174.090 -0.449 0.000 1.209 96 c CA -0.724 55.169 56.329 -0.727 0.000 2.050 96 c CB 0.153 41.940 42.510 -1.205 0.000 2.359 96 c HN 1.015 nan 8.230 nan 0.000 0.527 97 A N 3.005 125.471 122.820 -0.589 0.000 2.515 97 A HA 0.864 5.185 4.320 0.001 0.000 0.298 97 A C -0.792 176.546 177.584 -0.410 0.000 1.059 97 A CA -0.561 51.096 52.037 -0.634 0.000 0.698 97 A CB 1.420 19.676 19.000 -1.240 0.000 1.289 97 A HN 0.978 nan 8.150 nan 0.000 0.404 98 R N 1.347 121.676 120.500 -0.285 0.000 2.532 98 R HA 0.416 4.757 4.340 0.001 0.000 0.295 98 R C -0.346 175.872 176.300 -0.137 0.000 0.968 98 R CA -0.211 55.783 56.100 -0.176 0.000 0.916 98 R CB 1.145 31.317 30.300 -0.213 0.000 1.124 98 R HN 0.958 nan 8.270 nan 0.000 0.463 99 E N 0.456 120.600 120.200 -0.093 0.000 2.855 99 E HA 0.249 4.600 4.350 0.001 0.000 0.259 99 E C 0.316 176.908 176.600 -0.012 0.000 1.390 99 E CA -0.475 55.884 56.400 -0.069 0.000 1.069 99 E CB 0.294 29.962 29.700 -0.055 0.000 1.172 99 E HN 0.687 nan 8.360 nan 0.000 0.668 100 G N -0.593 108.199 108.800 -0.014 0.000 2.504 100 G HA2 0.127 4.088 3.960 0.001 0.000 0.288 100 G HA3 0.127 4.088 3.960 0.001 0.000 0.288 100 G C 0.485 175.393 174.900 0.014 0.000 1.182 100 G CA -0.451 44.657 45.100 0.013 0.000 0.894 100 G HN 0.348 nan 8.290 nan 0.000 0.521 101 S N 0.311 116.026 115.700 0.025 0.000 2.368 101 S HA -0.112 4.359 4.470 0.001 0.000 0.225 101 S C 1.474 176.085 174.600 0.019 0.000 1.030 101 S CA 1.174 59.388 58.200 0.023 0.000 0.999 101 S CB -0.095 63.122 63.200 0.028 0.000 0.844 101 S HN 0.701 nan 8.310 nan 0.000 0.459 102 N N 1.370 120.075 118.700 0.009 0.000 2.241 102 N HA 0.168 4.909 4.740 0.001 0.000 0.238 102 N C -0.804 174.701 175.510 -0.008 0.000 1.244 102 N CA -0.053 52.999 53.050 0.004 0.000 0.880 102 N CB 0.345 38.834 38.487 0.004 0.000 1.179 102 N HN 0.623 nan 8.380 nan 0.000 0.513 103 N N -0.673 118.018 118.700 -0.014 0.000 2.745 103 N HA 0.075 4.816 4.740 0.001 0.000 0.256 103 N C -0.776 174.709 175.510 -0.042 0.000 1.268 103 N CA -0.927 52.105 53.050 -0.029 0.000 0.887 103 N CB 0.421 38.891 38.487 -0.030 0.000 1.575 103 N HN -0.055 nan 8.380 nan 0.000 0.496 104 N N 0.016 118.679 118.700 -0.062 0.000 2.313 104 N HA 0.151 4.892 4.740 0.001 0.000 0.207 104 N C -0.365 175.088 175.510 -0.095 0.000 1.141 104 N CA -0.569 52.426 53.050 -0.090 0.000 0.830 104 N CB 0.444 38.855 38.487 -0.127 0.000 1.008 104 N HN 0.604 nan 8.380 nan 0.000 0.481 105 A N 1.184 123.965 122.820 -0.066 0.000 2.425 105 A HA 0.333 4.654 4.320 0.001 0.000 0.249 105 A C 0.518 178.070 177.584 -0.053 0.000 1.084 105 A CA -0.521 51.488 52.037 -0.047 0.000 0.781 105 A CB 0.236 19.220 19.000 -0.027 0.000 1.019 105 A HN 0.397 nan 8.150 nan 0.000 0.490 106 L N 2.893 124.097 121.223 -0.031 0.000 2.448 106 L HA 0.180 4.521 4.340 0.001 0.000 0.278 106 L C 1.625 178.479 176.870 -0.026 0.000 1.201 106 L CA -0.020 54.741 54.840 -0.133 0.000 1.036 106 L CB -0.348 41.534 42.059 -0.294 0.000 1.325 106 L HN 0.909 nan 8.230 nan 0.000 0.441 107 A N 3.047 125.809 122.820 -0.097 0.000 1.858 107 A HA -0.095 4.226 4.320 0.001 0.000 0.216 107 A C 0.494 177.904 177.584 -0.289 0.000 1.190 107 A CA 1.287 53.199 52.037 -0.208 0.000 0.617 107 A CB -0.240 18.585 19.000 -0.293 0.000 0.827 107 A HN 0.501 nan 8.150 nan 0.000 0.443 108 Y N -3.017 117.234 120.300 -0.081 0.000 2.409 108 Y HA 0.508 5.059 4.550 0.001 0.000 0.339 108 Y C -1.016 174.793 175.900 -0.153 0.000 1.033 108 Y CA -0.913 57.177 58.100 -0.017 0.000 1.094 108 Y CB 1.143 39.554 38.460 -0.082 0.000 1.210 108 Y HN 0.305 nan 8.280 nan 0.000 0.456 109 W N 1.192 122.521 121.300 0.049 0.000 2.715 109 W HA 0.628 5.288 4.660 0.001 0.000 0.331 109 W C 0.324 176.861 176.519 0.030 0.000 1.031 109 W CA -1.302 56.030 57.345 -0.022 0.000 1.237 109 W CB 1.581 30.957 29.460 -0.140 0.000 1.378 109 W HN 0.760 nan 8.180 nan 0.000 0.454 110 G N 2.247 111.182 108.800 0.225 0.000 2.732 110 G HA2 0.062 4.023 3.960 0.001 0.000 0.244 110 G HA3 0.062 4.023 3.960 0.001 0.000 0.244 110 G C 0.921 176.015 174.900 0.323 0.000 1.226 110 G CA -0.261 44.966 45.100 0.213 0.000 0.860 110 G HN 0.602 nan 8.290 nan 0.000 0.583 111 Q N 0.064 120.007 119.800 0.238 0.000 2.378 111 Q HA 0.203 4.543 4.340 0.001 0.000 0.205 111 Q C 0.864 177.027 176.000 0.271 0.000 0.954 111 Q CA 1.071 57.015 55.803 0.235 0.000 0.901 111 Q CB -0.187 28.632 28.738 0.135 0.000 0.981 111 Q HN 1.877 nan 8.270 nan 0.000 0.483 112 G N 0.373 109.309 108.800 0.227 0.000 2.907 112 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 112 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 112 G C -0.871 174.024 174.900 -0.008 0.000 1.115 112 G CA -0.257 44.815 45.100 -0.046 0.000 0.760 112 G HN 0.159 nan 8.290 nan 0.000 0.620 113 T N 2.626 117.186 114.554 0.011 0.000 2.833 113 T HA 0.511 4.861 4.350 0.001 0.000 0.297 113 T C 0.300 175.044 174.700 0.072 0.000 1.015 113 T CA -0.424 61.717 62.100 0.068 0.000 0.963 113 T CB 1.484 70.437 68.868 0.142 0.000 0.955 113 T HN 0.928 nan 8.240 nan 0.000 0.449 114 L N 5.029 126.265 121.223 0.023 0.000 2.367 114 L HA 0.576 4.917 4.340 0.001 0.000 0.275 114 L C -0.705 176.207 176.870 0.069 0.000 1.129 114 L CA 0.072 54.927 54.840 0.026 0.000 0.839 114 L CB 0.584 42.627 42.059 -0.027 0.000 1.133 114 L HN 0.393 nan 8.230 nan 0.000 0.453 115 V N 4.200 124.196 119.914 0.137 0.000 2.444 115 V HA 0.470 4.591 4.120 0.001 0.000 0.294 115 V C -0.328 175.829 176.094 0.103 0.000 1.022 115 V CA -0.465 61.912 62.300 0.127 0.000 0.850 115 V CB 2.034 33.963 31.823 0.178 0.000 0.992 115 V HN 0.884 nan 8.190 nan 0.000 0.426 116 T N 4.471 119.057 114.554 0.053 0.000 2.770 116 T HA 0.537 4.888 4.350 0.001 0.000 0.283 116 T C -0.377 174.387 174.700 0.107 0.000 0.988 116 T CA -0.458 61.680 62.100 0.063 0.000 0.957 116 T CB 1.481 70.323 68.868 -0.043 0.000 0.930 116 T HN 0.285 nan 8.240 nan 0.000 0.443 117 V N 3.236 123.230 119.914 0.134 0.000 2.347 117 V HA 0.760 4.881 4.120 0.001 0.000 0.280 117 V C 0.127 176.318 176.094 0.162 0.000 1.021 117 V CA -0.282 62.094 62.300 0.127 0.000 0.847 117 V CB 1.022 32.906 31.823 0.103 0.000 0.990 117 V HN 0.986 nan 8.190 nan 0.000 0.444 118 S N 3.029 118.834 115.700 0.175 0.000 2.558 118 S HA 0.584 5.055 4.470 0.001 0.000 0.277 118 S C 0.704 175.377 174.600 0.122 0.000 1.143 118 S CA 0.219 58.525 58.200 0.176 0.000 0.865 118 S CB 1.785 65.174 63.200 0.316 0.000 1.102 118 S HN 0.957 nan 8.310 nan 0.000 0.454 119 A N 2.207 125.060 122.820 0.056 0.000 2.067 119 A HA 0.487 4.808 4.320 0.001 0.000 0.219 119 A C 1.236 178.820 177.584 0.001 0.000 1.158 119 A CA 1.360 53.411 52.037 0.023 0.000 0.661 119 A CB -0.925 18.074 19.000 -0.002 0.000 0.801 119 A HN 1.380 nan 8.150 nan 0.000 0.452 120 A N -0.352 122.440 122.820 -0.047 0.000 2.366 120 A HA 0.507 4.828 4.320 0.001 0.000 0.249 120 A C 0.585 178.151 177.584 -0.030 0.000 1.084 120 A CA -0.065 51.870 52.037 -0.169 0.000 0.794 120 A CB 0.069 18.725 19.000 -0.573 0.000 1.034 120 A HN 0.259 nan 8.150 nan 0.000 0.491 121 S N 0.411 116.086 115.700 -0.042 0.000 2.548 121 S HA 0.295 4.766 4.470 0.001 0.000 0.277 121 S C 0.371 175.095 174.600 0.206 0.000 1.315 121 S CA -0.228 58.015 58.200 0.071 0.000 1.050 121 S CB 0.304 63.524 63.200 0.034 0.000 0.918 121 S HN 0.720 nan 8.310 nan 0.000 0.497 122 T N 4.675 119.377 114.554 0.246 0.000 2.758 122 T HA 0.069 4.420 4.350 0.001 0.000 0.281 122 T C 0.075 174.926 174.700 0.251 0.000 0.963 122 T CA 0.526 62.806 62.100 0.299 0.000 1.201 122 T CB -0.244 68.746 68.868 0.203 0.000 0.906 122 T HN 0.420 nan 8.240 nan 0.000 0.528 123 K N 2.448 123.034 120.400 0.310 0.000 2.397 123 K HA 0.561 4.882 4.320 0.001 0.000 0.253 123 K C 0.552 177.260 176.600 0.180 0.000 0.932 123 K CA -0.717 55.694 56.287 0.207 0.000 0.795 123 K CB 1.366 33.963 32.500 0.163 0.000 1.159 123 K HN 0.671 nan 8.250 nan 0.000 0.424 124 G N 3.803 112.675 108.800 0.120 0.000 2.594 124 G HA2 0.233 4.194 3.960 0.001 0.000 0.243 124 G HA3 0.233 4.194 3.960 0.001 0.000 0.243 124 G C -2.368 172.527 174.900 -0.008 0.000 1.229 124 G CA -0.856 44.271 45.100 0.045 0.000 0.843 124 G HN 0.463 nan 8.290 nan 0.000 0.578 125 P HA 0.383 nan 4.420 nan 0.000 0.281 125 P C -0.722 176.528 177.300 -0.084 0.000 1.281 125 P CA -0.594 62.484 63.100 -0.036 0.000 0.811 125 P CB 1.705 33.293 31.700 -0.186 0.000 1.154 126 S N -0.502 115.124 115.700 -0.124 0.000 2.502 126 S HA 0.463 4.934 4.470 0.001 0.000 0.304 126 S C -0.584 173.653 174.600 -0.605 0.000 1.097 126 S CA -0.570 57.410 58.200 -0.366 0.000 1.045 126 S CB 1.024 64.036 63.200 -0.313 0.000 1.019 126 S HN 0.167 nan 8.310 nan 0.000 0.481 127 V N 4.342 123.817 119.914 -0.731 0.000 2.384 127 V HA 0.587 4.707 4.120 0.001 0.000 0.287 127 V C -1.257 174.470 176.094 -0.612 0.000 1.020 127 V CA -0.529 61.466 62.300 -0.508 0.000 0.850 127 V CB 0.433 32.096 31.823 -0.267 0.000 0.987 127 V HN 0.735 nan 8.190 nan 0.000 0.436 128 F N 5.819 125.797 119.950 0.046 0.000 2.540 128 F HA 0.627 5.154 4.527 0.001 0.000 0.317 128 F C -2.240 173.603 175.800 0.072 0.000 1.104 128 F CA -3.029 55.002 58.000 0.052 0.000 0.913 128 F CB 2.169 41.200 39.000 0.051 0.000 1.170 128 F HN 0.284 nan 8.300 nan 0.000 0.450 129 P HA 0.182 nan 4.420 nan 0.000 0.271 129 P C -0.635 176.778 177.300 0.190 0.000 1.216 129 P CA -0.054 63.171 63.100 0.207 0.000 0.771 129 P CB 1.075 32.879 31.700 0.173 0.000 0.864 130 L N 2.417 123.754 121.223 0.190 0.000 2.475 130 L HA 0.363 4.704 4.340 0.001 0.000 0.253 130 L C 1.076 178.014 176.870 0.112 0.000 1.137 130 L CA -0.847 54.078 54.840 0.142 0.000 1.058 130 L CB 0.073 42.219 42.059 0.146 0.000 1.382 130 L HN 0.396 nan 8.230 nan 0.000 0.416 131 A N 3.563 126.442 122.820 0.098 0.000 2.586 131 A HA 0.284 4.605 4.320 0.001 0.000 0.231 131 A C -2.106 175.505 177.584 0.044 0.000 1.055 131 A CA -0.518 51.566 52.037 0.078 0.000 0.756 131 A CB -0.491 18.552 19.000 0.072 0.000 0.988 131 A HN 0.354 nan 8.150 nan 0.000 0.509 132 P HA 0.239 nan 4.420 nan 0.000 0.274 132 P C 0.353 177.660 177.300 0.012 0.000 1.237 132 P CA -0.184 62.916 63.100 0.002 0.000 0.793 132 P CB 0.703 32.396 31.700 -0.012 0.000 0.977 141 T N 1.720 116.264 114.554 -0.017 0.000 2.875 141 T HA 0.720 5.071 4.350 0.001 0.000 0.284 141 T C -0.097 174.580 174.700 -0.038 0.000 0.995 141 T CA 0.569 62.653 62.100 -0.028 0.000 1.060 141 T CB 1.642 70.495 68.868 -0.026 0.000 0.967 141 T HN 0.978 nan 8.240 nan 0.000 0.476 142 A N 1.791 124.576 122.820 -0.060 0.000 2.374 142 A HA 0.885 5.206 4.320 0.001 0.000 0.317 142 A C -0.475 177.042 177.584 -0.111 0.000 1.094 142 A CA -0.932 51.060 52.037 -0.074 0.000 0.765 142 A CB 1.246 20.202 19.000 -0.073 0.000 1.268 142 A HN 1.022 nan 8.150 nan 0.000 0.438 143 A N 1.124 123.888 122.820 -0.094 0.000 2.330 143 A HA 0.779 5.099 4.320 0.001 0.000 0.327 143 A C -0.647 176.863 177.584 -0.122 0.000 1.155 143 A CA -0.400 51.570 52.037 -0.111 0.000 0.803 143 A CB 0.332 19.301 19.000 -0.053 0.000 1.208 143 A HN 1.725 nan 8.150 nan 0.000 0.477 144 L N -0.107 121.002 121.223 -0.191 0.000 2.341 144 L HA 1.086 5.427 4.340 0.001 0.000 0.254 144 L C 0.159 176.948 176.870 -0.135 0.000 1.040 144 L CA -0.347 54.415 54.840 -0.130 0.000 0.837 144 L CB 1.117 43.084 42.059 -0.152 0.000 1.425 144 L HN 1.086 nan 8.230 nan 0.000 0.414 145 G N -1.718 107.135 108.800 0.088 0.000 2.619 145 G HA2 0.612 4.573 3.960 0.001 0.000 0.305 145 G HA3 0.612 4.573 3.960 0.001 0.000 0.305 145 G C -1.979 173.254 174.900 0.556 0.000 1.330 145 G CA -0.511 44.769 45.100 0.301 0.000 0.789 145 G HN 0.795 nan 8.290 nan 0.000 0.487 146 c N -0.802 118.122 118.600 0.541 0.000 2.634 146 c HA 0.787 5.358 4.570 0.001 0.000 0.313 146 c C -0.658 173.571 174.090 0.231 0.000 1.198 146 c CA -0.483 56.021 56.329 0.290 0.000 1.605 146 c CB 1.173 43.739 42.510 0.092 0.000 2.196 146 c HN 0.729 nan 8.230 nan 0.000 0.486 147 L N 3.453 124.788 121.223 0.187 0.000 2.319 147 L HA 0.654 4.995 4.340 0.001 0.000 0.281 147 L C -0.703 176.238 176.870 0.118 0.000 1.005 147 L CA 0.061 55.016 54.840 0.190 0.000 0.828 147 L CB 1.291 43.499 42.059 0.249 0.000 1.227 147 L HN 0.525 nan 8.230 nan 0.000 0.415 148 V N 5.184 125.172 119.914 0.123 0.000 2.333 148 V HA 0.468 4.589 4.120 0.001 0.000 0.274 148 V C 0.119 176.346 176.094 0.222 0.000 1.028 148 V CA -0.647 61.701 62.300 0.080 0.000 0.851 148 V CB 0.871 32.708 31.823 0.023 0.000 1.000 148 V HN 0.618 nan 8.190 nan 0.000 0.456 149 K N 2.868 123.365 120.400 0.163 0.000 2.324 149 K HA 0.381 4.702 4.320 0.001 0.000 0.253 149 K C -0.863 175.850 176.600 0.188 0.000 0.932 149 K CA -0.560 55.848 56.287 0.202 0.000 0.799 149 K CB 1.425 34.069 32.500 0.240 0.000 1.154 149 K HN 0.750 nan 8.250 nan 0.000 0.425 150 D N 2.132 122.609 120.400 0.129 0.000 2.718 150 D HA -0.216 4.425 4.640 0.001 0.000 0.242 150 D C -0.922 175.439 176.300 0.102 0.000 1.123 150 D CA 1.089 55.131 54.000 0.069 0.000 0.690 150 D CB -1.654 39.195 40.800 0.082 0.000 1.059 150 D HN 0.478 nan 8.370 nan 0.000 0.429 151 Y N -1.681 118.654 120.300 0.057 0.000 2.549 151 Y HA 0.803 5.354 4.550 0.001 0.000 0.339 151 Y C -0.899 175.125 175.900 0.208 0.000 1.053 151 Y CA -1.697 56.384 58.100 -0.032 0.000 1.105 151 Y CB 1.570 39.824 38.460 -0.343 0.000 1.258 151 Y HN -0.053 nan 8.280 nan 0.000 0.478 152 F N 3.484 123.541 119.950 0.178 0.000 2.635 152 F HA 0.623 5.151 4.527 0.001 0.000 0.314 152 F C -2.928 173.110 175.800 0.398 0.000 1.119 152 F CA -2.080 56.083 58.000 0.273 0.000 1.000 152 F CB 2.431 41.525 39.000 0.157 0.000 1.278 152 F HN 0.443 nan 8.300 nan 0.000 0.446 153 P HA 0.225 nan 4.420 nan 0.000 0.310 153 P C -0.910 176.356 177.300 -0.055 0.000 1.309 153 P CA -0.287 62.334 63.100 -0.799 0.000 0.769 153 P CB 0.917 32.086 31.700 -0.885 0.000 1.327 154 E N 0.246 120.267 120.200 -0.298 0.000 2.438 154 E HA 0.073 4.424 4.350 0.001 0.000 0.261 154 E C -1.801 174.744 176.600 -0.090 0.000 1.103 154 E CA -0.541 55.768 56.400 -0.152 0.000 0.959 154 E CB -0.587 28.876 29.700 -0.394 0.000 0.958 154 E HN 0.415 nan 8.360 nan 0.000 0.447 155 P HA 0.280 nan 4.420 nan 0.000 0.288 155 P C -0.858 176.442 177.300 0.001 0.000 1.297 155 P CA -0.584 62.500 63.100 -0.026 0.000 0.864 155 P CB 1.284 32.952 31.700 -0.052 0.000 1.237 156 V N -3.236 116.639 119.914 -0.064 0.000 2.914 156 V HA 0.854 4.975 4.120 0.001 0.000 0.314 156 V C -0.225 175.817 176.094 -0.087 0.000 1.084 156 V CA -0.759 61.462 62.300 -0.130 0.000 0.963 156 V CB 1.205 32.809 31.823 -0.364 0.000 1.025 156 V HN 0.758 nan 8.190 nan 0.000 0.432 157 T N 0.096 114.601 114.554 -0.082 0.000 2.888 157 T HA 0.848 5.199 4.350 0.001 0.000 0.284 157 T C -0.683 173.970 174.700 -0.077 0.000 1.017 157 T CA -0.754 61.310 62.100 -0.059 0.000 1.022 157 T CB 1.647 70.487 68.868 -0.046 0.000 1.013 157 T HN 1.005 nan 8.240 nan 0.000 0.465 158 V N 2.585 122.465 119.914 -0.057 0.000 2.569 158 V HA 0.697 4.818 4.120 0.001 0.000 0.301 158 V C -0.204 175.852 176.094 -0.065 0.000 1.044 158 V CA -0.834 61.407 62.300 -0.097 0.000 0.874 158 V CB 1.742 33.530 31.823 -0.058 0.000 1.002 158 V HN 1.280 nan 8.190 nan 0.000 0.424 159 S N 2.378 117.995 115.700 -0.139 0.000 2.599 159 S HA 0.803 5.274 4.470 0.001 0.000 0.294 159 S C -1.603 172.888 174.600 -0.181 0.000 1.094 159 S CA -0.829 57.343 58.200 -0.047 0.000 0.931 159 S CB 1.814 65.003 63.200 -0.018 0.000 1.093 159 S HN 0.538 nan 8.310 nan 0.000 0.488 160 W N 1.463 122.776 121.300 0.022 0.000 2.329 160 W HA 0.515 5.175 4.660 0.001 0.000 0.312 160 W C -0.184 176.363 176.519 0.047 0.000 1.054 160 W CA -0.084 57.291 57.345 0.050 0.000 1.245 160 W CB 0.516 30.018 29.460 0.069 0.000 1.255 160 W HN 0.834 nan 8.180 nan 0.000 0.436 161 N N 2.415 121.214 118.700 0.167 0.000 2.708 161 N HA -0.239 4.502 4.740 0.001 0.000 0.255 161 N C 0.366 175.908 175.510 0.053 0.000 1.046 161 N CA 1.496 54.605 53.050 0.098 0.000 0.715 161 N CB -1.686 36.874 38.487 0.121 0.000 0.895 161 N HN 0.510 nan 8.380 nan 0.000 0.545 162 S N -2.884 112.826 115.700 0.016 0.000 3.146 162 S HA -0.203 4.267 4.470 0.001 0.000 0.285 162 S C 1.387 175.999 174.600 0.019 0.000 1.293 162 S CA 2.101 60.303 58.200 0.004 0.000 1.137 162 S CB -1.354 61.845 63.200 -0.002 0.000 1.357 162 S HN 1.784 nan 8.310 nan 0.000 0.678 163 G N -0.711 108.117 108.800 0.047 0.000 2.211 163 G HA2 0.008 3.969 3.960 0.001 0.000 0.201 163 G HA3 0.008 3.969 3.960 0.001 0.000 0.201 163 G C 0.864 175.798 174.900 0.056 0.000 0.997 163 G CA 0.909 46.039 45.100 0.050 0.000 0.652 163 G HN 1.513 nan 8.290 nan 0.000 0.500 164 A N -0.621 122.235 122.820 0.059 0.000 1.908 164 A HA 0.393 4.714 4.320 0.001 0.000 0.218 164 A C 1.252 178.882 177.584 0.076 0.000 1.181 164 A CA 1.794 53.864 52.037 0.054 0.000 0.627 164 A CB -0.082 18.942 19.000 0.041 0.000 0.818 164 A HN 1.167 nan 8.150 nan 0.000 0.445 165 L N 0.801 122.101 121.223 0.130 0.000 2.265 165 L HA 0.447 4.788 4.340 0.001 0.000 0.289 165 L C 1.012 177.949 176.870 0.112 0.000 1.033 165 L CA 1.068 55.993 54.840 0.142 0.000 0.814 165 L CB 1.240 43.448 42.059 0.248 0.000 1.203 165 L HN 0.362 nan 8.230 nan 0.000 0.423 166 T N -1.301 113.279 114.554 0.044 0.000 2.993 166 T HA 0.150 4.501 4.350 0.001 0.000 0.260 166 T C 0.733 175.404 174.700 -0.048 0.000 0.939 166 T CA 0.181 62.287 62.100 0.010 0.000 0.886 166 T CB -0.052 68.822 68.868 0.010 0.000 1.209 166 T HN 0.413 nan 8.240 nan 0.000 0.518 167 S N 1.216 116.889 115.700 -0.045 0.000 2.481 167 S HA 0.470 4.941 4.470 0.001 0.000 0.276 167 S C 1.534 176.056 174.600 -0.129 0.000 1.247 167 S CA 0.632 58.789 58.200 -0.073 0.000 1.053 167 S CB -0.509 62.668 63.200 -0.039 0.000 0.925 167 S HN 1.386 nan 8.310 nan 0.000 0.491 168 G N 3.368 112.055 108.800 -0.187 0.000 2.153 168 G HA2 -0.218 3.742 3.960 0.001 0.000 0.252 168 G HA3 -0.218 3.742 3.960 0.001 0.000 0.252 168 G C 0.088 174.762 174.900 -0.378 0.000 0.994 168 G CA 0.184 45.127 45.100 -0.262 0.000 0.698 168 G HN 0.908 nan 8.290 nan 0.000 0.521 169 V N 2.686 122.377 119.914 -0.372 0.000 2.470 169 V HA 0.344 4.464 4.120 0.001 0.000 0.276 169 V C 0.469 176.281 176.094 -0.471 0.000 1.040 169 V CA -0.396 61.696 62.300 -0.348 0.000 1.008 169 V CB 0.835 32.571 31.823 -0.145 0.000 0.990 169 V HN 0.367 nan 8.190 nan 0.000 0.477 170 H N 2.735 121.697 119.070 -0.179 0.000 2.466 170 H HA 0.507 5.064 4.556 0.001 0.000 0.338 170 H C -0.367 174.784 175.328 -0.296 0.000 1.091 170 H CA -0.390 55.466 56.048 -0.320 0.000 1.207 170 H CB 2.134 31.610 29.762 -0.477 0.000 1.466 170 H HN 0.526 nan 8.280 nan 0.000 0.493 171 T N 4.417 118.845 114.554 -0.210 0.000 2.840 171 T HA 0.323 4.673 4.350 0.001 0.000 0.287 171 T C -0.255 174.360 174.700 -0.142 0.000 0.991 171 T CA -0.546 61.524 62.100 -0.050 0.000 0.964 171 T CB 0.495 69.402 68.868 0.065 0.000 0.954 171 T HN 0.194 nan 8.240 nan 0.000 0.438 172 F N 3.117 123.147 119.950 0.133 0.000 2.378 172 F HA 0.479 5.007 4.527 0.001 0.000 0.325 172 F C -1.696 174.166 175.800 0.103 0.000 1.097 172 F CA -2.357 55.708 58.000 0.108 0.000 1.079 172 F CB 0.269 39.328 39.000 0.098 0.000 1.240 172 F HN 0.324 nan 8.300 nan 0.000 0.519 173 P HA 0.079 nan 4.420 nan 0.000 0.264 173 P C -0.905 176.537 177.300 0.237 0.000 1.183 173 P CA -0.077 63.150 63.100 0.211 0.000 0.763 173 P CB 0.274 32.083 31.700 0.182 0.000 0.807 174 A N 3.060 126.011 122.820 0.219 0.000 2.351 174 A HA 0.457 4.777 4.320 0.001 0.000 0.257 174 A C -0.172 177.578 177.584 0.277 0.000 1.087 174 A CA -0.307 51.892 52.037 0.269 0.000 0.798 174 A CB 0.282 19.462 19.000 0.299 0.000 1.033 174 A HN 0.375 nan 8.150 nan 0.000 0.488 175 V N 1.612 121.670 119.914 0.241 0.000 2.581 175 V HA 0.390 4.511 4.120 0.001 0.000 0.303 175 V C -0.197 175.945 176.094 0.080 0.000 1.041 175 V CA -0.774 61.621 62.300 0.157 0.000 0.907 175 V CB 1.358 33.226 31.823 0.076 0.000 0.994 175 V HN 0.803 nan 8.190 nan 0.000 0.442 176 L N 4.027 125.212 121.223 -0.062 0.000 2.315 176 L HA 0.383 4.724 4.340 0.001 0.000 0.283 176 L C 0.271 177.027 176.870 -0.190 0.000 1.089 176 L CA 0.671 55.305 54.840 -0.343 0.000 0.833 176 L CB 0.481 42.323 42.059 -0.360 0.000 1.170 176 L HN 0.759 nan 8.230 nan 0.000 0.442 177 Q N 2.446 122.130 119.800 -0.193 0.000 2.316 177 Q HA 0.248 4.589 4.340 0.001 0.000 0.215 177 Q C 1.243 177.178 176.000 -0.107 0.000 1.020 177 Q CA -0.163 55.575 55.803 -0.109 0.000 0.970 177 Q CB 1.045 29.737 28.738 -0.077 0.000 1.187 177 Q HN 0.803 nan 8.270 nan 0.000 0.546 178 S N 0.448 116.105 115.700 -0.072 0.000 2.359 178 S HA -0.191 4.280 4.470 0.001 0.000 0.224 178 S C 1.855 176.410 174.600 -0.076 0.000 1.035 178 S CA 1.677 59.838 58.200 -0.065 0.000 1.018 178 S CB -0.372 62.801 63.200 -0.045 0.000 0.876 178 S HN 0.779 nan 8.310 nan 0.000 0.448 179 S N 0.890 116.547 115.700 -0.072 0.000 2.488 179 S HA 0.058 4.529 4.470 0.001 0.000 0.246 179 S C 1.547 176.079 174.600 -0.115 0.000 0.992 179 S CA 0.912 59.066 58.200 -0.077 0.000 0.963 179 S CB -0.927 62.239 63.200 -0.057 0.000 0.754 179 S HN 0.997 nan 8.310 nan 0.000 0.519 180 G N 0.339 109.054 108.800 -0.142 0.000 2.137 180 G HA2 -0.203 3.758 3.960 0.001 0.000 0.237 180 G HA3 -0.203 3.758 3.960 0.001 0.000 0.237 180 G C -0.215 174.544 174.900 -0.234 0.000 1.002 180 G CA 0.309 45.290 45.100 -0.198 0.000 0.702 180 G HN 0.568 nan 8.290 nan 0.000 0.515 181 L N -1.177 119.942 121.223 -0.173 0.000 2.341 181 L HA 0.683 5.024 4.340 0.001 0.000 0.267 181 L C 0.206 176.957 176.870 -0.199 0.000 1.009 181 L CA -1.571 53.212 54.840 -0.095 0.000 0.819 181 L CB 1.344 43.375 42.059 -0.047 0.000 1.323 181 L HN 0.027 nan 8.230 nan 0.000 0.425 182 Y N 0.464 120.617 120.300 -0.246 0.000 2.316 182 Y HA 0.445 4.995 4.550 0.001 0.000 0.324 182 Y C 0.582 176.173 175.900 -0.516 0.000 1.267 182 Y CA 0.156 57.982 58.100 -0.457 0.000 1.311 182 Y CB 1.845 39.842 38.460 -0.772 0.000 1.267 182 Y HN 0.533 nan 8.280 nan 0.000 0.516 183 S N 3.137 118.836 115.700 -0.003 0.000 2.546 183 S HA 0.727 5.197 4.470 0.001 0.000 0.272 183 S C -1.930 172.839 174.600 0.282 0.000 1.140 183 S CA -0.757 57.549 58.200 0.176 0.000 0.920 183 S CB 0.712 63.988 63.200 0.126 0.000 1.083 183 S HN 0.636 nan 8.310 nan 0.000 0.476 184 L N 1.565 123.009 121.223 0.368 0.000 2.350 184 L HA 1.020 5.361 4.340 0.001 0.000 0.260 184 L C -0.716 176.307 176.870 0.254 0.000 1.015 184 L CA -0.575 54.443 54.840 0.296 0.000 0.821 184 L CB 1.612 43.853 42.059 0.303 0.000 1.370 184 L HN 0.752 nan 8.230 nan 0.000 0.416 185 S N 0.145 116.013 115.700 0.280 0.000 2.532 185 S HA 0.787 5.258 4.470 0.001 0.000 0.299 185 S C -0.513 174.347 174.600 0.435 0.000 1.105 185 S CA -0.523 57.855 58.200 0.297 0.000 1.018 185 S CB 1.329 64.657 63.200 0.212 0.000 1.021 185 S HN 0.975 nan 8.310 nan 0.000 0.483 186 S N 1.689 117.630 115.700 0.401 0.000 2.475 186 S HA 0.787 5.258 4.470 0.001 0.000 0.298 186 S C -0.304 174.582 174.600 0.476 0.000 1.119 186 S CA -0.434 58.049 58.200 0.470 0.000 1.085 186 S CB 0.619 64.153 63.200 0.556 0.000 1.028 186 S HN 1.589 nan 8.310 nan 0.000 0.489 187 V N 2.446 122.532 119.914 0.286 0.000 3.130 187 V HA 1.001 5.121 4.120 0.001 0.000 0.310 187 V C -0.991 174.946 176.094 -0.261 0.000 1.158 187 V CA -0.645 61.678 62.300 0.038 0.000 1.029 187 V CB 1.556 33.477 31.823 0.164 0.000 1.057 187 V HN 0.784 nan 8.190 nan 0.000 0.436 188 V N 2.270 121.910 119.914 -0.456 0.000 2.969 188 V HA 0.772 4.893 4.120 0.001 0.000 0.304 188 V C -0.293 175.587 176.094 -0.357 0.000 1.192 188 V CA 0.521 62.528 62.300 -0.489 0.000 0.962 188 V CB 2.654 33.985 31.823 -0.820 0.000 1.045 188 V HN 1.541 nan 8.190 nan 0.000 0.428 189 T N 3.680 118.095 114.554 -0.231 0.000 2.753 189 T HA 0.723 5.074 4.350 0.001 0.000 0.297 189 T C -0.388 174.212 174.700 -0.167 0.000 0.981 189 T CA -0.251 61.748 62.100 -0.168 0.000 0.956 189 T CB 0.932 69.754 68.868 -0.077 0.000 0.936 189 T HN 1.434 nan 8.240 nan 0.000 0.463 190 V N 0.452 120.248 119.914 -0.196 0.000 2.815 190 V HA 0.791 4.912 4.120 0.001 0.000 0.314 190 V C -3.007 173.045 176.094 -0.070 0.000 1.064 190 V CA -3.450 58.766 62.300 -0.139 0.000 0.952 190 V CB 1.329 32.998 31.823 -0.256 0.000 1.020 190 V HN 0.548 nan 8.190 nan 0.000 0.439 191 P HA 0.098 nan 4.420 nan 0.000 0.262 191 P C 0.867 178.172 177.300 0.007 0.000 1.182 191 P CA 0.628 63.730 63.100 0.003 0.000 0.761 191 P CB 0.725 32.440 31.700 0.025 0.000 0.795 192 S N 0.947 116.646 115.700 -0.001 0.000 2.522 192 S HA -0.100 4.371 4.470 0.001 0.000 0.227 192 S C 1.761 176.375 174.600 0.022 0.000 0.986 192 S CA 0.892 59.093 58.200 0.002 0.000 0.929 192 S CB -0.924 62.271 63.200 -0.008 0.000 0.769 192 S HN 0.488 nan 8.310 nan 0.000 0.529 193 S N 2.673 118.389 115.700 0.027 0.000 2.387 193 S HA -0.131 4.340 4.470 0.001 0.000 0.226 193 S C 2.049 176.681 174.600 0.054 0.000 1.026 193 S CA 1.199 59.420 58.200 0.035 0.000 0.972 193 S CB -1.091 62.126 63.200 0.029 0.000 0.814 193 S HN 0.773 nan 8.310 nan 0.000 0.477 194 S N 1.962 117.706 115.700 0.073 0.000 2.447 194 S HA 0.099 4.570 4.470 0.001 0.000 0.233 194 S C 1.850 176.544 174.600 0.157 0.000 1.006 194 S CA 0.702 58.969 58.200 0.113 0.000 0.957 194 S CB -0.912 62.384 63.200 0.160 0.000 0.773 194 S HN 0.560 nan 8.310 nan 0.000 0.507 195 L N 1.234 122.539 121.223 0.137 0.000 2.079 195 L HA -0.012 4.329 4.340 0.001 0.000 0.210 195 L C 2.973 179.917 176.870 0.123 0.000 1.081 195 L CA 1.208 56.138 54.840 0.150 0.000 0.752 195 L CB -1.218 40.889 42.059 0.079 0.000 0.896 195 L HN 0.549 nan 8.230 nan 0.000 0.433 196 G N -0.746 108.106 108.800 0.087 0.000 2.432 196 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 196 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 196 G C 1.532 176.469 174.900 0.062 0.000 1.135 196 G CA 1.475 46.617 45.100 0.069 0.000 0.767 196 G HN 0.489 nan 8.290 nan 0.000 0.550 197 T N -2.107 112.484 114.554 0.062 0.000 3.391 197 T HA 0.220 4.571 4.350 0.001 0.000 0.233 197 T C 1.029 175.742 174.700 0.020 0.000 0.960 197 T CA 0.226 62.348 62.100 0.036 0.000 1.342 197 T CB -0.340 68.540 68.868 0.021 0.000 1.124 197 T HN 0.143 nan 8.240 nan 0.000 0.396 198 Q N 3.046 122.848 119.800 0.003 0.000 2.304 198 Q HA 0.172 4.513 4.340 0.001 0.000 0.315 198 Q C -0.836 175.033 176.000 -0.218 0.000 1.075 198 Q CA 0.655 56.377 55.803 -0.135 0.000 0.988 198 Q CB -0.097 28.534 28.738 -0.177 0.000 1.146 198 Q HN 0.535 nan 8.270 nan 0.000 0.383 199 T N 5.091 119.463 114.554 -0.303 0.000 2.875 199 T HA 0.444 4.795 4.350 0.001 0.000 0.284 199 T C -1.021 173.453 174.700 -0.377 0.000 0.995 199 T CA -0.164 61.828 62.100 -0.180 0.000 1.060 199 T CB 0.352 69.177 68.868 -0.071 0.000 0.967 199 T HN 0.458 nan 8.240 nan 0.000 0.476 200 Y N 1.773 122.154 120.300 0.136 0.000 2.402 200 Y HA 0.492 5.043 4.550 0.001 0.000 0.325 200 Y C -0.201 175.846 175.900 0.245 0.000 1.009 200 Y CA -0.967 57.274 58.100 0.236 0.000 1.278 200 Y CB 0.434 39.062 38.460 0.280 0.000 1.105 200 Y HN 0.477 nan 8.280 nan 0.000 0.476 201 I N 3.553 124.270 120.570 0.244 0.000 2.385 201 I HA 0.403 4.574 4.170 0.001 0.000 0.294 201 I C 0.066 176.109 176.117 -0.124 0.000 0.988 201 I CA -0.680 60.660 61.300 0.066 0.000 1.265 201 I CB 0.922 38.924 38.000 0.003 0.000 1.388 201 I HN 0.655 nan 8.210 nan 0.000 0.480 202 c N 3.298 121.628 118.600 -0.449 0.000 2.355 202 c HA 0.607 5.178 4.570 0.001 0.000 0.332 202 c C -0.342 173.458 174.090 -0.483 0.000 1.255 202 c CA -0.881 54.892 56.329 -0.928 0.000 1.792 202 c CB -0.136 41.434 42.510 -1.566 0.000 2.300 202 c HN 0.866 nan 8.230 nan 0.000 0.515 203 N N 2.833 121.280 118.700 -0.421 0.000 2.699 203 N HA 0.478 5.219 4.740 0.001 0.000 0.232 203 N C -0.737 174.636 175.510 -0.227 0.000 1.027 203 N CA -0.468 52.435 53.050 -0.243 0.000 0.920 203 N CB 1.371 39.761 38.487 -0.161 0.000 1.148 203 N HN 0.624 nan 8.380 nan 0.000 0.509 204 V N 1.830 121.619 119.914 -0.209 0.000 2.607 204 V HA 0.395 4.516 4.120 0.001 0.000 0.289 204 V C 0.081 176.098 176.094 -0.129 0.000 1.053 204 V CA -0.458 61.736 62.300 -0.176 0.000 0.996 204 V CB 1.235 32.947 31.823 -0.185 0.000 0.995 204 V HN 0.684 nan 8.190 nan 0.000 0.476 205 N N 1.789 120.423 118.700 -0.110 0.000 2.308 205 N HA 0.340 5.081 4.740 0.001 0.000 0.283 205 N C -1.385 174.104 175.510 -0.035 0.000 1.105 205 N CA -0.541 52.468 53.050 -0.067 0.000 0.840 205 N CB 1.899 40.347 38.487 -0.066 0.000 1.633 205 N HN 0.849 nan 8.380 nan 0.000 0.476 206 H N 3.340 122.332 119.070 -0.130 0.000 2.852 206 H HA 0.227 4.784 4.556 0.001 0.000 0.274 206 H C -0.004 175.283 175.328 -0.069 0.000 1.321 206 H CA -0.221 55.748 56.048 -0.133 0.000 1.582 206 H CB 0.765 30.426 29.762 -0.168 0.000 1.699 206 H HN 0.579 nan 8.280 nan 0.000 0.546 207 K N 2.065 122.289 120.400 -0.293 0.000 2.152 207 K HA -0.075 4.246 4.320 0.001 0.000 0.206 207 K C -1.060 175.394 176.600 -0.244 0.000 1.048 207 K CA 1.160 57.320 56.287 -0.212 0.000 0.933 207 K CB -0.521 31.894 32.500 -0.141 0.000 0.721 207 K HN 0.431 nan 8.250 nan 0.000 0.447 208 P HA -0.171 nan 4.420 nan 0.000 0.216 208 P C 1.099 178.358 177.300 -0.069 0.000 1.153 208 P CA 1.623 64.575 63.100 -0.246 0.000 0.858 208 P CB 0.031 31.548 31.700 -0.305 0.000 0.789 209 S N -2.963 112.740 115.700 0.005 0.000 2.572 209 S HA 0.160 4.631 4.470 0.001 0.000 0.228 209 S C 0.438 175.086 174.600 0.080 0.000 0.963 209 S CA -0.281 58.002 58.200 0.138 0.000 0.939 209 S CB -1.322 62.048 63.200 0.284 0.000 0.804 209 S HN 0.083 nan 8.310 nan 0.000 0.480 210 N N 0.998 119.709 118.700 0.018 0.000 2.708 210 N HA -0.139 4.602 4.740 0.001 0.000 0.249 210 N C -0.942 174.580 175.510 0.021 0.000 1.097 210 N CA 1.141 54.194 53.050 0.006 0.000 0.710 210 N CB -1.771 36.720 38.487 0.006 0.000 1.032 210 N HN 0.493 nan 8.380 nan 0.000 0.551 211 T N 0.440 115.024 114.554 0.049 0.000 2.845 211 T HA 0.430 4.781 4.350 0.001 0.000 0.288 211 T C 0.282 174.983 174.700 0.002 0.000 0.980 211 T CA -0.242 61.880 62.100 0.036 0.000 1.071 211 T CB 1.999 70.904 68.868 0.062 0.000 0.941 211 T HN 0.114 nan 8.240 nan 0.000 0.487 212 K N 2.386 122.773 120.400 -0.021 0.000 2.601 212 K HA 0.601 4.921 4.320 0.001 0.000 0.249 212 K C -1.624 174.944 176.600 -0.053 0.000 0.966 212 K CA -0.544 55.719 56.287 -0.040 0.000 0.827 212 K CB 1.270 33.750 32.500 -0.033 0.000 1.178 212 K HN 0.417 nan 8.250 nan 0.000 0.437 213 V N 2.072 121.940 119.914 -0.077 0.000 2.823 213 V HA 0.503 4.624 4.120 0.001 0.000 0.312 213 V C -1.047 174.985 176.094 -0.104 0.000 1.072 213 V CA -0.912 61.336 62.300 -0.088 0.000 0.937 213 V CB 2.199 33.956 31.823 -0.110 0.000 1.013 213 V HN 0.752 nan 8.190 nan 0.000 0.430 214 D N 2.404 122.750 120.400 -0.090 0.000 2.346 214 D HA 0.299 4.939 4.640 0.001 0.000 0.255 214 D C -0.709 175.545 176.300 -0.077 0.000 1.276 214 D CA -0.505 53.437 54.000 -0.097 0.000 0.941 214 D CB 2.187 42.945 40.800 -0.069 0.000 1.199 214 D HN 0.394 nan 8.370 nan 0.000 0.537 215 K N 1.399 121.740 120.400 -0.098 0.000 2.183 215 K HA 0.287 4.607 4.320 0.001 0.000 0.274 215 K C -0.194 176.401 176.600 -0.009 0.000 1.009 215 K CA -0.455 55.804 56.287 -0.046 0.000 0.888 215 K CB 1.125 33.598 32.500 -0.045 0.000 1.078 215 K HN -0.047 nan 8.250 nan 0.000 0.459 216 K N 1.982 122.407 120.400 0.041 0.000 2.322 216 K HA 0.227 4.547 4.320 0.001 0.000 0.283 216 K C -0.957 175.727 176.600 0.141 0.000 1.042 216 K CA -0.408 55.937 56.287 0.097 0.000 0.958 216 K CB 0.978 33.530 32.500 0.087 0.000 0.984 216 K HN 0.252 nan 8.250 nan 0.000 0.473 217 V N 4.703 124.749 119.914 0.219 0.000 2.275 217 V HA 0.154 4.274 4.120 0.001 0.000 0.272 217 V C -0.345 175.872 176.094 0.206 0.000 1.028 217 V CA -0.606 61.832 62.300 0.229 0.000 0.810 217 V CB 0.673 32.687 31.823 0.319 0.000 1.043 217 V HN 0.747 nan 8.190 nan 0.000 0.453 218 E N 5.324 125.618 120.200 0.155 0.000 2.222 218 E HA 0.455 4.806 4.350 0.001 0.000 0.272 218 E C -2.561 174.104 176.600 0.110 0.000 0.982 218 E CA -2.152 54.330 56.400 0.136 0.000 0.842 218 E CB 1.234 31.003 29.700 0.115 0.000 1.144 218 E HN 0.380 nan 8.360 nan 0.000 0.397 219 P HA -0.057 nan 4.420 nan 0.000 0.264 219 P C -0.307 177.040 177.300 0.078 0.000 1.179 219 P CA 0.448 63.593 63.100 0.076 0.000 0.763 219 P CB 0.170 31.913 31.700 0.072 0.000 0.806 220 K N 1.890 122.331 120.400 0.069 0.000 2.397 220 K HA 0.046 4.367 4.320 0.001 0.000 0.265 220 K C 1.622 178.279 176.600 0.094 0.000 0.982 220 K CA 0.711 57.041 56.287 0.072 0.000 0.931 220 K CB -0.703 31.831 32.500 0.056 0.000 0.943 220 K HN 0.486 nan 8.250 nan 0.000 0.501 221 S N -0.588 115.178 115.700 0.110 0.000 2.404 221 S HA -0.110 4.361 4.470 0.001 0.000 0.216 221 S C 0.669 175.399 174.600 0.216 0.000 1.039 221 S CA 1.510 59.817 58.200 0.180 0.000 1.062 221 S CB -0.697 62.613 63.200 0.184 0.000 1.046 221 S HN 1.459 nan 8.310 nan 0.000 0.415 222 C N 2.323 121.743 119.300 0.200 0.000 3.004 222 C HA -0.114 4.347 4.460 0.001 0.000 0.267 222 C C 0.146 175.304 174.990 0.281 0.000 1.211 222 C CA 0.293 59.441 59.018 0.217 0.000 2.485 222 C CB -2.961 24.978 27.740 0.331 0.000 1.539 222 C HN 0.701 nan 8.230 nan 0.000 0.462 223 H N -0.190 118.969 119.070 0.148 0.000 2.682 223 H HA 0.093 4.650 4.556 0.001 0.000 0.293 223 H C 1.608 177.074 175.328 0.229 0.000 1.080 223 H CA 0.776 56.930 56.048 0.177 0.000 1.189 223 H CB -0.175 29.678 29.762 0.153 0.000 1.311 223 H HN 0.815 nan 8.280 nan 0.000 0.599 224 H N -2.544 116.522 119.070 -0.006 0.000 3.058 224 H HA 0.132 4.688 4.556 0.001 0.000 0.258 224 H C 0.468 175.627 175.328 -0.283 0.000 1.015 224 H CA 0.087 56.016 56.048 -0.199 0.000 1.210 224 H CB 1.137 30.680 29.762 -0.366 0.000 1.481 224 H HN 0.446 nan 8.280 nan 0.000 0.492 225 H N -1.164 118.016 119.070 0.183 0.000 4.419 225 H HA 0.242 4.799 4.556 0.001 0.000 0.194 225 H C -0.162 175.262 175.328 0.161 0.000 1.467 225 H CA -0.372 55.762 56.048 0.143 0.000 1.118 225 H CB 1.048 30.880 29.762 0.117 0.000 1.182 225 H HN 0.017 nan 8.280 nan 0.000 0.527 226 H N 1.138 120.319 119.070 0.185 0.000 3.184 226 H HA 0.067 4.624 4.556 0.001 0.000 0.317 226 H C -0.559 174.714 175.328 -0.091 0.000 1.065 226 H CA -0.495 55.562 56.048 0.016 0.000 1.462 226 H CB 0.190 29.925 29.762 -0.046 0.000 2.037 226 H HN 0.843 nan 8.280 nan 0.000 0.431 227 H N 0.000 119.099 119.070 0.049 0.000 2.539 227 H HA 0.000 4.557 4.556 0.001 0.000 0.296 227 H CA 0.000 56.090 56.048 0.069 0.000 1.023 227 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496