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 2q17_1_C DATA FIRST_RESID 20 DATA SEQUENCE PRSTRGQVRL PGGEFAMGDA FGEGYPADGE TPVHTVRLRP FHIDETAVTN DATA SEQUENCE ARFAAFVKAT GHVTDAERFG SSAVFHLVVA APDADVLGSA AGAPWWINVR DATA SEQUENCE GAHWRRPEGA RSDITGRPNH PVVHVSWNDA TAYARWAGKR LPTEAEWEYA DATA SEQUENCE ARGGLAGRRY AWGDELTPGG RWRCNIWQGR FPHVNTAEDG HLSTAPVKSY DATA SEQUENCE RPNGHGLWNT AGNVWEWCSD WFSPTYYAES PTVDPHGPGT GAARVLRGGS DATA SEQUENCE YLcHDSYcNR YRVAARSSNT PDSSSGNLGF RCANDAD 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.217 177.300 -0.139 0.000 1.155 20 P CA 0.000 63.029 63.100 -0.119 0.000 0.800 20 P CB 0.000 31.633 31.700 -0.111 0.000 0.726 21 R N 1.217 121.653 120.500 -0.106 0.000 2.640 21 R HA 0.444 4.783 4.340 -0.002 0.000 0.270 21 R C -0.514 175.710 176.300 -0.127 0.000 1.024 21 R CA 0.622 56.658 56.100 -0.106 0.000 1.085 21 R CB 0.123 30.376 30.300 -0.079 0.000 0.963 21 R HN 0.567 nan 8.270 nan 0.000 0.426 22 S N 1.407 117.026 115.700 -0.135 0.000 2.575 22 S HA 0.191 4.660 4.470 -0.002 0.000 0.278 22 S C -0.038 174.484 174.600 -0.131 0.000 1.139 22 S CA -0.426 57.693 58.200 -0.135 0.000 0.954 22 S CB 1.669 64.777 63.200 -0.153 0.000 1.054 22 S HN 0.714 nan 8.310 nan 0.000 0.483 23 T N 0.950 115.415 114.554 -0.149 0.000 3.176 23 T HA 0.328 4.677 4.350 -0.002 0.000 0.263 23 T C 0.543 175.202 174.700 -0.068 0.000 1.021 23 T CA -0.446 61.554 62.100 -0.166 0.000 0.905 23 T CB -0.259 68.396 68.868 -0.355 0.000 1.057 23 T HN 0.634 nan 8.240 nan 0.000 0.558 24 R N 1.142 121.612 120.500 -0.049 0.000 2.502 24 R HA 0.350 4.689 4.340 -0.002 0.000 0.292 24 R C 1.441 177.752 176.300 0.017 0.000 0.998 24 R CA 1.442 57.533 56.100 -0.015 0.000 1.056 24 R CB -0.511 29.777 30.300 -0.019 0.000 0.939 24 R HN 0.550 nan 8.270 nan 0.000 0.411 25 G N 2.801 111.618 108.800 0.027 0.000 2.155 25 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.257 25 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.257 25 G C -0.208 174.729 174.900 0.062 0.000 0.983 25 G CA 0.431 45.557 45.100 0.043 0.000 0.676 25 G HN 0.627 nan 8.290 nan 0.000 0.528 26 Q N -0.588 119.250 119.800 0.062 0.000 2.306 26 Q HA 0.636 4.975 4.340 -0.002 0.000 0.265 26 Q C 0.214 176.272 176.000 0.095 0.000 1.022 26 Q CA -0.639 55.217 55.803 0.089 0.000 0.853 26 Q CB 2.814 31.616 28.738 0.106 0.000 1.327 26 Q HN 0.675 nan 8.270 nan 0.000 0.449 27 V N -0.982 118.968 119.914 0.060 0.000 2.547 27 V HA 0.556 4.675 4.120 -0.002 0.000 0.299 27 V C -0.356 175.678 176.094 -0.099 0.000 1.040 27 V CA -1.028 61.273 62.300 0.001 0.000 0.913 27 V CB 1.578 33.375 31.823 -0.044 0.000 0.992 27 V HN 0.725 nan 8.190 nan 0.000 0.449 28 R N 3.778 124.184 120.500 -0.157 0.000 2.202 28 R HA 0.597 4.935 4.340 -0.002 0.000 0.334 28 R C -1.106 174.937 176.300 -0.428 0.000 1.036 28 R CA -0.505 55.317 56.100 -0.463 0.000 0.878 28 R CB 0.638 30.678 30.300 -0.432 0.000 1.067 28 R HN 0.876 nan 8.270 nan 0.000 0.457 29 L N 7.075 127.930 121.223 -0.614 0.000 2.325 29 L HA 0.420 4.759 4.340 -0.002 0.000 0.278 29 L C -1.296 175.367 176.870 -0.346 0.000 1.023 29 L CA -2.210 52.304 54.840 -0.543 0.000 0.811 29 L CB 2.027 43.617 42.059 -0.782 0.000 1.249 29 L HN 0.546 nan 8.230 nan 0.000 0.431 30 P HA -0.025 nan 4.420 nan 0.000 0.222 30 P C 0.868 178.131 177.300 -0.061 0.000 1.153 30 P CA 1.168 64.222 63.100 -0.075 0.000 0.798 30 P CB 0.571 32.267 31.700 -0.006 0.000 0.796 31 G N -0.081 108.666 108.800 -0.088 0.000 2.527 31 G HA2 0.077 4.036 3.960 -0.002 0.000 0.268 31 G HA3 0.077 4.036 3.960 -0.002 0.000 0.268 31 G C 0.398 175.172 174.900 -0.210 0.000 1.175 31 G CA 0.215 45.105 45.100 -0.350 0.000 0.962 31 G HN 0.722 nan 8.290 nan 0.000 0.560 32 G N -1.344 107.373 108.800 -0.137 0.000 2.545 32 G HA2 0.207 4.166 3.960 -0.002 0.000 0.216 32 G HA3 0.207 4.166 3.960 -0.002 0.000 0.216 32 G C -0.236 174.665 174.900 0.003 0.000 1.314 32 G CA 0.714 45.792 45.100 -0.036 0.000 0.906 32 G HN 1.468 nan 8.290 nan 0.000 0.563 33 E N -0.099 120.141 120.200 0.067 0.000 2.277 33 E HA 0.617 4.966 4.350 -0.002 0.000 0.274 33 E C -0.378 176.375 176.600 0.256 0.000 1.022 33 E CA -0.028 56.436 56.400 0.106 0.000 0.853 33 E CB 1.421 31.144 29.700 0.038 0.000 1.086 33 E HN 0.883 nan 8.360 nan 0.000 0.397 34 F N -1.105 118.834 119.950 -0.018 0.000 2.693 34 F HA 0.618 5.143 4.527 -0.003 0.000 0.309 34 F C -1.562 174.200 175.800 -0.064 0.000 1.129 34 F CA -1.460 56.551 58.000 0.019 0.000 0.948 34 F CB 0.743 39.836 39.000 0.154 0.000 1.315 34 F HN 0.353 nan 8.300 nan 0.000 0.447 35 A N 4.775 127.473 122.820 -0.203 0.000 2.415 35 A HA 0.514 4.833 4.320 -0.002 0.000 0.309 35 A C -0.246 177.061 177.584 -0.461 0.000 1.356 35 A CA -0.441 51.379 52.037 -0.361 0.000 0.998 35 A CB -0.281 18.625 19.000 -0.156 0.000 1.145 35 A HN 0.919 nan 8.150 nan 0.000 0.545 36 M N 3.738 122.780 119.600 -0.930 0.000 2.180 36 M HA 0.525 5.004 4.480 -0.002 0.000 0.358 36 M C 0.477 176.546 176.300 -0.385 0.000 1.233 36 M CA 1.241 56.112 55.300 -0.715 0.000 1.114 36 M CB 0.679 32.614 32.600 -1.109 0.000 1.594 36 M HN 1.221 nan 8.290 nan 0.000 0.467 37 G N 3.390 112.201 108.800 0.020 0.000 2.408 37 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.682 37 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.682 37 G C -1.821 173.189 174.900 0.183 0.000 1.303 37 G CA -0.839 44.422 45.100 0.268 0.000 0.966 37 G HN 0.732 nan 8.290 nan 0.000 0.560 38 D N 0.477 120.994 120.400 0.194 0.000 2.339 38 D HA 0.633 5.272 4.640 -0.002 0.000 0.241 38 D C 1.256 177.577 176.300 0.036 0.000 1.183 38 D CA 0.779 54.854 54.000 0.125 0.000 0.859 38 D CB 1.065 41.928 40.800 0.106 0.000 1.067 38 D HN 0.918 nan 8.370 nan 0.000 0.484 39 A N 3.475 126.255 122.820 -0.067 0.000 2.014 39 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 39 A C 1.469 178.825 177.584 -0.380 0.000 1.163 39 A CA 0.709 52.555 52.037 -0.317 0.000 0.652 39 A CB -0.422 18.223 19.000 -0.592 0.000 0.808 39 A HN 0.612 nan 8.150 nan 0.000 0.449 40 F N -0.757 119.152 119.950 -0.068 0.000 2.754 40 F HA 0.332 4.858 4.527 -0.002 0.000 0.297 40 F C 1.818 177.569 175.800 -0.082 0.000 1.122 40 F CA 0.457 58.408 58.000 -0.081 0.000 1.400 40 F CB -0.122 38.811 39.000 -0.112 0.000 1.117 40 F HN 0.300 nan 8.300 nan 0.000 0.587 41 G N 1.131 109.973 108.800 0.071 0.000 2.273 41 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.280 41 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.280 41 G C 0.753 175.617 174.900 -0.061 0.000 1.047 41 G CA 0.552 45.651 45.100 -0.003 0.000 0.869 41 G HN 0.467 nan 8.290 nan 0.000 0.502 42 E N -0.587 119.569 120.200 -0.074 0.000 2.385 42 E HA 0.256 4.605 4.350 -0.002 0.000 0.194 42 E C 2.113 178.489 176.600 -0.373 0.000 1.013 42 E CA 0.312 56.601 56.400 -0.185 0.000 0.866 42 E CB 0.227 29.830 29.700 -0.162 0.000 0.832 42 E HN 0.604 nan 8.360 nan 0.000 0.500 43 G N -0.259 108.355 108.800 -0.309 0.000 2.508 43 G HA2 0.261 4.219 3.960 -0.002 0.000 0.278 43 G HA3 0.261 4.219 3.960 -0.002 0.000 0.278 43 G C -0.900 173.659 174.900 -0.568 0.000 1.389 43 G CA -0.402 44.470 45.100 -0.381 0.000 1.050 43 G HN 0.001 nan 8.290 nan 0.000 0.522 44 Y N -0.507 119.795 120.300 0.004 0.000 2.468 44 Y HA 0.370 4.920 4.550 -0.001 0.000 0.342 44 Y C -1.183 174.726 175.900 0.015 0.000 1.021 44 Y CA -2.011 56.095 58.100 0.009 0.000 1.079 44 Y CB 2.238 40.703 38.460 0.008 0.000 1.226 44 Y HN 0.266 nan 8.280 nan 0.000 0.460 45 P HA -0.267 nan 4.420 nan 0.000 0.217 45 P C 1.012 178.366 177.300 0.090 0.000 1.151 45 P CA 2.243 65.397 63.100 0.090 0.000 0.849 45 P CB 0.041 31.788 31.700 0.079 0.000 0.787 46 A N -0.164 122.727 122.820 0.119 0.000 2.119 46 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 46 A C 1.897 179.594 177.584 0.190 0.000 1.153 46 A CA 1.341 53.450 52.037 0.121 0.000 0.692 46 A CB -0.881 18.173 19.000 0.089 0.000 0.799 46 A HN 0.094 nan 8.150 nan 0.000 0.458 47 D N -0.184 120.321 120.400 0.175 0.000 2.224 47 D HA 0.051 4.690 4.640 -0.002 0.000 0.205 47 D C 1.405 177.807 176.300 0.170 0.000 0.965 47 D CA 1.224 55.355 54.000 0.218 0.000 0.852 47 D CB -0.356 40.527 40.800 0.138 0.000 0.947 47 D HN 0.562 nan 8.370 nan 0.000 0.494 48 G N 1.870 110.678 108.800 0.013 0.000 2.338 48 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.296 48 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.296 48 G C 0.513 175.163 174.900 -0.418 0.000 1.040 48 G CA 0.406 45.399 45.100 -0.178 0.000 1.004 48 G HN 0.352 nan 8.290 nan 0.000 0.509 49 E N -0.606 119.470 120.200 -0.207 0.000 2.489 49 E HA 0.130 4.479 4.350 -0.002 0.000 0.193 49 E C 1.486 178.156 176.600 0.117 0.000 1.057 49 E CA 0.933 57.254 56.400 -0.132 0.000 0.866 49 E CB 0.281 29.997 29.700 0.027 0.000 0.916 49 E HN 0.736 nan 8.360 nan 0.000 0.500 50 T N -1.331 113.266 114.554 0.072 0.000 2.916 50 T HA 0.449 4.798 4.350 -0.002 0.000 0.292 50 T C -2.777 172.011 174.700 0.146 0.000 1.064 50 T CA -2.326 59.877 62.100 0.171 0.000 1.011 50 T CB 2.081 70.992 68.868 0.071 0.000 1.152 50 T HN -0.266 nan 8.240 nan 0.000 0.510 51 P HA 0.297 nan 4.420 nan 0.000 0.274 51 P C -0.220 177.206 177.300 0.210 0.000 1.237 51 P CA -0.458 62.709 63.100 0.111 0.000 0.793 51 P CB 0.499 32.219 31.700 0.034 0.000 0.977 52 V N 4.071 124.059 119.914 0.123 0.000 2.673 52 V HA 0.092 4.211 4.120 -0.002 0.000 0.303 52 V C 0.733 176.865 176.094 0.062 0.000 1.046 52 V CA 0.627 62.969 62.300 0.071 0.000 1.126 52 V CB -0.781 31.024 31.823 -0.029 0.000 0.934 52 V HN 0.808 nan 8.190 nan 0.000 0.487 53 H N 1.114 120.052 119.070 -0.219 0.000 2.974 53 H HA 0.415 4.970 4.556 -0.001 0.000 0.366 53 H C -0.732 174.404 175.328 -0.321 0.000 1.155 53 H CA -0.939 54.962 56.048 -0.245 0.000 1.186 53 H CB 1.166 30.769 29.762 -0.266 0.000 1.799 53 H HN 0.439 nan 8.280 nan 0.000 0.541 54 T N 2.472 116.871 114.554 -0.258 0.000 2.851 54 T HA 0.356 4.705 4.350 -0.002 0.000 0.298 54 T C 0.253 174.750 174.700 -0.338 0.000 0.977 54 T CA -0.336 61.573 62.100 -0.318 0.000 1.126 54 T CB 0.525 69.295 68.868 -0.164 0.000 0.916 54 T HN 0.358 nan 8.240 nan 0.000 0.529 55 V N 4.051 123.683 119.914 -0.471 0.000 2.588 55 V HA 0.514 4.633 4.120 -0.002 0.000 0.304 55 V C 0.058 176.092 176.094 -0.101 0.000 1.042 55 V CA -1.028 61.091 62.300 -0.300 0.000 0.877 55 V CB 1.987 33.559 31.823 -0.418 0.000 0.996 55 V HN 0.729 nan 8.190 nan 0.000 0.425 56 R N 3.708 124.187 120.500 -0.035 0.000 2.338 56 R HA 0.673 5.011 4.340 -0.002 0.000 0.317 56 R C -1.646 174.651 176.300 -0.005 0.000 0.968 56 R CA -0.561 55.538 56.100 -0.002 0.000 0.849 56 R CB 1.041 31.335 30.300 -0.011 0.000 1.128 56 R HN 0.503 nan 8.270 nan 0.000 0.448 57 L N 3.994 125.194 121.223 -0.037 0.000 2.346 57 L HA 0.517 4.856 4.340 -0.002 0.000 0.276 57 L C 0.172 177.008 176.870 -0.056 0.000 1.006 57 L CA -0.602 54.186 54.840 -0.087 0.000 0.817 57 L CB 1.687 43.612 42.059 -0.222 0.000 1.272 57 L HN 0.654 nan 8.230 nan 0.000 0.421 58 R N 3.410 123.903 120.500 -0.011 0.000 2.615 58 R HA 0.323 4.662 4.340 -0.002 0.000 0.270 58 R C -2.093 174.264 176.300 0.095 0.000 1.081 58 R CA -1.480 54.638 56.100 0.029 0.000 1.154 58 R CB 0.129 30.456 30.300 0.045 0.000 1.063 58 R HN 0.416 nan 8.270 nan 0.000 0.519 59 P HA -0.066 nan 4.420 nan 0.000 0.265 59 P C -1.029 176.352 177.300 0.135 0.000 1.187 59 P CA 0.638 63.756 63.100 0.029 0.000 0.766 59 P CB 0.269 31.938 31.700 -0.051 0.000 0.820 60 F N -0.864 118.995 119.950 -0.151 0.000 2.711 60 F HA 0.543 5.069 4.527 -0.002 0.000 0.313 60 F C -1.021 174.652 175.800 -0.212 0.000 1.141 60 F CA -1.074 56.869 58.000 -0.096 0.000 0.941 60 F CB 1.000 39.995 39.000 -0.009 0.000 1.349 60 F HN 0.246 nan 8.300 nan 0.000 0.464 61 H N 1.596 120.710 119.070 0.073 0.000 2.499 61 H HA 0.739 5.294 4.556 -0.001 0.000 0.340 61 H C -1.090 174.305 175.328 0.112 0.000 1.148 61 H CA -0.687 55.335 56.048 -0.044 0.000 1.215 61 H CB 2.829 32.600 29.762 0.015 0.000 1.529 61 H HN 0.785 nan 8.280 nan 0.000 0.510 62 I N 1.701 122.341 120.570 0.117 0.000 2.802 62 I HA 0.095 4.264 4.170 -0.002 0.000 0.298 62 I C -0.882 175.307 176.117 0.119 0.000 1.176 62 I CA -0.884 60.529 61.300 0.187 0.000 1.025 62 I CB 2.298 40.444 38.000 0.244 0.000 1.243 62 I HN 0.469 nan 8.210 nan 0.000 0.424 63 D N 5.320 125.804 120.400 0.140 0.000 2.493 63 D HA -0.026 4.613 4.640 -0.002 0.000 0.240 63 D C 1.047 177.409 176.300 0.103 0.000 1.142 63 D CA 0.322 54.389 54.000 0.110 0.000 0.872 63 D CB 0.947 41.808 40.800 0.102 0.000 1.173 63 D HN 0.604 nan 8.370 nan 0.000 0.467 64 E N 0.549 120.819 120.200 0.118 0.000 2.268 64 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 64 E C 0.513 177.265 176.600 0.254 0.000 0.995 64 E CA 0.549 57.065 56.400 0.193 0.000 0.836 64 E CB -0.012 29.836 29.700 0.246 0.000 0.763 64 E HN 0.451 nan 8.360 nan 0.000 0.491 65 T N -2.185 112.450 114.554 0.135 0.000 2.887 65 T HA 0.691 5.040 4.350 -0.002 0.000 0.292 65 T C -0.125 174.597 174.700 0.037 0.000 1.087 65 T CA -0.578 61.574 62.100 0.086 0.000 1.009 65 T CB 1.818 70.664 68.868 -0.036 0.000 1.203 65 T HN 0.231 nan 8.240 nan 0.000 0.518 66 A N 1.260 124.092 122.820 0.021 0.000 2.466 66 A HA 0.523 4.842 4.320 -0.002 0.000 0.238 66 A C 0.600 178.076 177.584 -0.181 0.000 1.074 66 A CA -0.521 51.480 52.037 -0.059 0.000 0.774 66 A CB -0.314 18.679 19.000 -0.012 0.000 1.015 66 A HN 1.000 nan 8.150 nan 0.000 0.498 67 V N 2.473 122.134 119.914 -0.422 0.000 2.540 67 V HA 0.175 4.294 4.120 -0.002 0.000 0.297 67 V C 1.300 177.226 176.094 -0.280 0.000 1.024 67 V CA 0.637 62.637 62.300 -0.499 0.000 1.105 67 V CB 0.071 31.225 31.823 -1.116 0.000 0.938 67 V HN 1.110 nan 8.190 nan 0.000 0.482 68 T N 2.080 116.549 114.554 -0.142 0.000 2.847 68 T HA 0.203 4.552 4.350 -0.002 0.000 0.279 68 T C 1.148 175.869 174.700 0.035 0.000 0.984 68 T CA -0.667 61.414 62.100 -0.031 0.000 0.988 68 T CB 0.707 69.579 68.868 0.006 0.000 1.040 68 T HN 0.524 nan 8.240 nan 0.000 0.528 69 N N 0.791 119.561 118.700 0.116 0.000 2.069 69 N HA -0.122 4.616 4.740 -0.002 0.000 0.191 69 N C 2.264 177.922 175.510 0.248 0.000 1.031 69 N CA 1.565 54.751 53.050 0.227 0.000 0.852 69 N CB -0.967 37.682 38.487 0.269 0.000 1.018 69 N HN 0.833 nan 8.380 nan 0.000 0.423 70 A N 1.908 124.839 122.820 0.185 0.000 1.908 70 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 70 A C 2.280 179.974 177.584 0.185 0.000 1.181 70 A CA 1.157 53.301 52.037 0.178 0.000 0.627 70 A CB -0.275 18.802 19.000 0.129 0.000 0.818 70 A HN 0.164 nan 8.150 nan 0.000 0.445 71 R N -2.051 118.552 120.500 0.171 0.000 2.073 71 R HA -0.037 4.302 4.340 -0.002 0.000 0.229 71 R C 1.957 178.439 176.300 0.302 0.000 1.120 71 R CA 1.257 57.504 56.100 0.245 0.000 0.967 71 R CB -0.834 29.593 30.300 0.212 0.000 0.862 71 R HN 0.613 nan 8.270 nan 0.000 0.436 72 F N 1.563 121.500 119.950 -0.022 0.000 2.146 72 F HA -0.138 4.387 4.527 -0.002 0.000 0.298 72 F C 2.347 178.030 175.800 -0.195 0.000 1.096 72 F CA 1.288 59.212 58.000 -0.127 0.000 1.275 72 F CB -0.269 38.488 39.000 -0.406 0.000 1.008 72 F HN 0.022 nan 8.300 nan 0.000 0.480 73 A N 0.204 123.029 122.820 0.008 0.000 1.908 73 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 73 A C 2.398 180.015 177.584 0.055 0.000 1.181 73 A CA 1.894 54.026 52.037 0.157 0.000 0.627 73 A CB -1.533 17.713 19.000 0.409 0.000 0.818 73 A HN 0.456 nan 8.150 nan 0.000 0.445 74 A N -1.025 121.841 122.820 0.076 0.000 1.902 74 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 74 A C 2.032 179.481 177.584 -0.226 0.000 1.181 74 A CA 1.699 53.775 52.037 0.064 0.000 0.623 74 A CB -0.728 18.419 19.000 0.244 0.000 0.818 74 A HN 0.803 nan 8.150 nan 0.000 0.443 75 F N 1.024 120.562 119.950 -0.687 0.000 2.102 75 F HA -0.153 4.374 4.527 -0.002 0.000 0.298 75 F C 2.152 177.372 175.800 -0.966 0.000 1.105 75 F CA 2.010 59.123 58.000 -1.479 0.000 1.239 75 F CB -0.667 37.636 39.000 -1.162 0.000 0.991 75 F HN 0.017 nan 8.300 nan 0.000 0.474 76 V N 1.011 120.355 119.914 -0.950 0.000 2.343 76 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 76 V C 2.586 178.455 176.094 -0.376 0.000 1.051 76 V CA 2.230 64.114 62.300 -0.694 0.000 1.036 76 V CB -0.857 30.847 31.823 -0.198 0.000 0.654 76 V HN 0.331 nan 8.190 nan 0.000 0.451 77 K N 0.148 120.418 120.400 -0.217 0.000 2.063 77 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 77 K C 2.168 178.687 176.600 -0.136 0.000 1.048 77 K CA 1.718 57.946 56.287 -0.098 0.000 0.928 77 K CB -0.277 32.217 32.500 -0.010 0.000 0.713 77 K HN 0.457 nan 8.250 nan 0.000 0.442 78 A N 0.160 122.849 122.820 -0.218 0.000 1.929 78 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 78 A C 2.008 179.489 177.584 -0.172 0.000 1.176 78 A CA 1.990 53.958 52.037 -0.115 0.000 0.628 78 A CB -0.448 18.583 19.000 0.051 0.000 0.816 78 A HN 0.581 nan 8.150 nan 0.000 0.444 79 T N -5.516 108.798 114.554 -0.401 0.000 2.990 79 T HA 0.406 4.755 4.350 -0.002 0.000 0.249 79 T C 1.417 175.968 174.700 -0.249 0.000 1.039 79 T CA 1.142 63.039 62.100 -0.338 0.000 1.036 79 T CB 0.086 68.609 68.868 -0.575 0.000 0.994 79 T HN 1.668 nan 8.240 nan 0.000 0.489 80 G N 1.645 110.283 108.800 -0.270 0.000 2.160 80 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.251 80 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.251 80 G C -0.087 174.716 174.900 -0.161 0.000 1.008 80 G CA 0.329 45.333 45.100 -0.159 0.000 0.724 80 G HN 1.053 nan 8.290 nan 0.000 0.514 81 H N -0.203 118.622 119.070 -0.408 0.000 3.034 81 H HA 0.386 4.941 4.556 -0.002 0.000 0.324 81 H C 0.364 175.635 175.328 -0.095 0.000 1.015 81 H CA 0.703 56.554 56.048 -0.329 0.000 1.429 81 H CB 0.623 29.969 29.762 -0.693 0.000 1.429 81 H HN 0.164 nan 8.280 nan 0.000 0.585 82 V N 6.477 126.097 119.914 -0.490 0.000 2.370 82 V HA 0.171 4.290 4.120 -0.002 0.000 0.279 82 V C 0.561 176.466 176.094 -0.315 0.000 1.029 82 V CA -0.410 61.749 62.300 -0.234 0.000 0.870 82 V CB 1.114 32.855 31.823 -0.136 0.000 0.984 82 V HN 1.038 nan 8.190 nan 0.000 0.451 83 T N 0.423 115.041 114.554 0.106 0.000 2.856 83 T HA 0.080 4.429 4.350 -0.002 0.000 0.306 83 T C 0.896 175.703 174.700 0.179 0.000 1.062 83 T CA -0.455 61.816 62.100 0.285 0.000 1.083 83 T CB 0.772 69.953 68.868 0.521 0.000 0.984 83 T HN 0.589 nan 8.240 nan 0.000 0.542 84 D N 1.387 121.906 120.400 0.198 0.000 2.158 84 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 84 D C 2.332 178.751 176.300 0.199 0.000 0.995 84 D CA 1.722 55.817 54.000 0.158 0.000 0.846 84 D CB -0.674 40.201 40.800 0.125 0.000 0.941 84 D HN 0.783 nan 8.370 nan 0.000 0.456 85 A N 0.937 123.901 122.820 0.240 0.000 1.933 85 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 85 A C 2.085 179.790 177.584 0.201 0.000 1.175 85 A CA 1.548 53.741 52.037 0.259 0.000 0.628 85 A CB -0.471 18.705 19.000 0.293 0.000 0.814 85 A HN 0.232 nan 8.150 nan 0.000 0.444 86 E N -0.690 119.597 120.200 0.145 0.000 2.107 86 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 86 E C 2.346 178.966 176.600 0.034 0.000 0.982 86 E CA 0.819 57.229 56.400 0.017 0.000 0.809 86 E CB -0.122 29.558 29.700 -0.034 0.000 0.756 86 E HN 0.522 nan 8.360 nan 0.000 0.459 87 R N -0.150 120.400 120.500 0.083 0.000 2.075 87 R HA -0.098 4.240 4.340 -0.002 0.000 0.232 87 R C 2.187 178.565 176.300 0.130 0.000 1.126 87 R CA 1.029 57.177 56.100 0.080 0.000 0.963 87 R CB -0.289 30.061 30.300 0.082 0.000 0.858 87 R HN 0.154 nan 8.270 nan 0.000 0.435 88 F N 0.235 120.197 119.950 0.020 0.000 2.186 88 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 88 F C 1.569 177.375 175.800 0.010 0.000 1.090 88 F CA 1.838 59.850 58.000 0.021 0.000 1.307 88 F CB -0.001 39.021 39.000 0.038 0.000 1.019 88 F HN 0.280 nan 8.300 nan 0.000 0.489 89 G N -0.371 108.444 108.800 0.026 0.000 2.179 89 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.220 89 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.220 89 G C 0.148 175.026 174.900 -0.037 0.000 0.990 89 G CA 0.372 45.426 45.100 -0.076 0.000 0.646 89 G HN 1.003 nan 8.290 nan 0.000 0.517 90 S N -1.586 114.166 115.700 0.088 0.000 2.565 90 S HA 0.864 5.333 4.470 -0.002 0.000 0.269 90 S C -0.808 173.954 174.600 0.270 0.000 1.153 90 S CA 0.486 58.771 58.200 0.143 0.000 0.835 90 S CB 2.183 65.441 63.200 0.098 0.000 1.122 90 S HN 1.595 nan 8.310 nan 0.000 0.462 91 S N -0.287 115.526 115.700 0.188 0.000 2.638 91 S HA 0.807 5.276 4.470 -0.002 0.000 0.274 91 S C -1.043 173.711 174.600 0.256 0.000 1.157 91 S CA -0.267 58.065 58.200 0.221 0.000 0.826 91 S CB 1.352 64.669 63.200 0.194 0.000 1.139 91 S HN 1.755 nan 8.310 nan 0.000 0.474 92 A N 1.689 124.682 122.820 0.289 0.000 2.320 92 A HA 0.670 4.989 4.320 -0.002 0.000 0.287 92 A C -0.813 177.165 177.584 0.657 0.000 1.181 92 A CA -0.308 51.924 52.037 0.326 0.000 0.831 92 A CB 0.083 19.045 19.000 -0.064 0.000 1.102 92 A HN 0.752 nan 8.150 nan 0.000 0.513 93 V N 3.191 123.542 119.914 0.728 0.000 2.588 93 V HA 0.296 4.414 4.120 -0.002 0.000 0.304 93 V C -0.270 176.191 176.094 0.610 0.000 1.042 93 V CA -0.571 62.155 62.300 0.710 0.000 0.877 93 V CB 1.484 33.575 31.823 0.447 0.000 0.996 93 V HN 0.853 nan 8.190 nan 0.000 0.425 94 F N 4.198 124.310 119.950 0.271 0.000 2.578 94 F HA 0.126 4.652 4.527 -0.002 0.000 0.376 94 F C 1.874 177.740 175.800 0.109 0.000 1.085 94 F CA 0.441 58.395 58.000 -0.076 0.000 1.260 94 F CB 0.573 39.492 39.000 -0.134 0.000 1.095 94 F HN 0.874 nan 8.300 nan 0.000 0.573 95 H N 3.717 122.397 119.070 -0.649 0.000 2.426 95 H HA -0.197 4.358 4.556 -0.002 0.000 0.298 95 H C 1.436 176.645 175.328 -0.199 0.000 1.107 95 H CA 2.037 57.864 56.048 -0.368 0.000 1.298 95 H CB -0.320 29.189 29.762 -0.421 0.000 1.377 95 H HN 0.681 nan 8.280 nan 0.000 0.519 96 L N 1.238 122.022 121.223 -0.730 0.000 2.217 96 L HA -0.048 4.291 4.340 -0.002 0.000 0.211 96 L C 2.072 178.927 176.870 -0.026 0.000 1.107 96 L CA 0.913 55.548 54.840 -0.341 0.000 0.783 96 L CB -0.015 41.946 42.059 -0.163 0.000 0.919 96 L HN 0.493 nan 8.230 nan 0.000 0.442 97 V N -4.233 115.745 119.914 0.105 0.000 3.647 97 V HA 0.169 4.288 4.120 -0.002 0.000 0.279 97 V C 0.941 177.104 176.094 0.115 0.000 1.314 97 V CA -0.404 61.976 62.300 0.133 0.000 1.125 97 V CB -0.081 31.867 31.823 0.208 0.000 0.907 97 V HN -0.027 nan 8.190 nan 0.000 0.434 98 V N 2.761 122.732 119.914 0.095 0.000 2.434 98 V HA 0.439 4.558 4.120 -0.002 0.000 0.281 98 V C 0.944 177.078 176.094 0.066 0.000 1.005 98 V CA 1.003 63.362 62.300 0.098 0.000 1.089 98 V CB 0.108 31.983 31.823 0.088 0.000 0.978 98 V HN 0.670 nan 8.190 nan 0.000 0.474 99 A N 5.242 128.103 122.820 0.068 0.000 2.644 99 A HA 0.848 5.167 4.320 -0.002 0.000 0.343 99 A C 0.138 177.745 177.584 0.039 0.000 1.324 99 A CA 0.194 52.257 52.037 0.043 0.000 0.846 99 A CB 0.449 19.470 19.000 0.035 0.000 1.128 99 A HN 1.329 nan 8.150 nan 0.000 0.484 100 A N 2.809 125.650 122.820 0.035 0.000 2.605 100 A HA 0.879 5.198 4.320 -0.002 0.000 0.294 100 A C -3.210 174.388 177.584 0.023 0.000 1.062 100 A CA -1.193 50.862 52.037 0.030 0.000 0.682 100 A CB 0.891 19.915 19.000 0.041 0.000 1.278 100 A HN 0.448 nan 8.150 nan 0.000 0.410 101 P HA 0.203 nan 4.420 nan 0.000 0.272 101 P C -0.276 177.032 177.300 0.015 0.000 1.230 101 P CA -0.001 63.106 63.100 0.013 0.000 0.788 101 P CB 0.604 32.308 31.700 0.008 0.000 0.949 102 D N 1.026 121.433 120.400 0.012 0.000 2.158 102 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 102 D C 1.926 178.232 176.300 0.010 0.000 0.995 102 D CA 1.955 55.962 54.000 0.012 0.000 0.846 102 D CB -0.644 40.161 40.800 0.008 0.000 0.941 102 D HN 0.451 nan 8.370 nan 0.000 0.456 103 A N 0.824 123.648 122.820 0.006 0.000 1.972 103 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 103 A C 1.674 179.259 177.584 0.002 0.000 1.169 103 A CA 1.450 53.488 52.037 0.002 0.000 0.635 103 A CB -0.141 18.858 19.000 -0.002 0.000 0.810 103 A HN 0.051 nan 8.150 nan 0.000 0.446 104 D N -0.401 120.004 120.400 0.008 0.000 2.289 104 D HA 0.040 4.679 4.640 -0.002 0.000 0.207 104 D C 0.420 176.734 176.300 0.023 0.000 0.966 104 D CA 0.357 54.364 54.000 0.012 0.000 0.868 104 D CB -0.202 40.609 40.800 0.017 0.000 0.943 104 D HN 0.153 nan 8.370 nan 0.000 0.514 105 V N 2.923 122.854 119.914 0.027 0.000 2.400 105 V HA -0.044 4.075 4.120 -0.002 0.000 0.263 105 V C 1.700 177.810 176.094 0.027 0.000 1.026 105 V CA 0.229 62.551 62.300 0.036 0.000 1.077 105 V CB 0.024 31.868 31.823 0.035 0.000 1.054 105 V HN 0.096 nan 8.190 nan 0.000 0.477 106 L N 4.211 125.454 121.223 0.032 0.000 2.395 106 L HA 0.366 4.705 4.340 -0.002 0.000 0.218 106 L C 1.239 178.122 176.870 0.023 0.000 1.130 106 L CA 0.930 55.782 54.840 0.021 0.000 0.826 106 L CB -0.399 41.672 42.059 0.020 0.000 0.941 106 L HN 0.866 nan 8.230 nan 0.000 0.451 107 G N -0.610 108.209 108.800 0.032 0.000 2.346 107 G HA2 0.017 3.976 3.960 -0.002 0.000 0.294 107 G HA3 0.017 3.976 3.960 -0.002 0.000 0.294 107 G C -1.026 173.892 174.900 0.030 0.000 1.294 107 G CA -0.267 44.846 45.100 0.021 0.000 0.962 107 G HN 0.098 nan 8.290 nan 0.000 0.508 108 S N -0.751 114.952 115.700 0.004 0.000 2.704 108 S HA 0.866 5.335 4.470 -0.002 0.000 0.305 108 S C 0.410 174.997 174.600 -0.022 0.000 1.107 108 S CA 0.198 58.393 58.200 -0.007 0.000 0.993 108 S CB 1.758 64.919 63.200 -0.065 0.000 1.110 108 S HN 2.317 nan 8.310 nan 0.000 0.534 109 A N 0.931 123.733 122.820 -0.029 0.000 2.492 109 A HA 0.597 4.916 4.320 -0.002 0.000 0.254 109 A C 0.747 178.259 177.584 -0.121 0.000 1.091 109 A CA -0.212 51.790 52.037 -0.059 0.000 0.768 109 A CB -0.947 18.024 19.000 -0.049 0.000 1.028 109 A HN 1.472 nan 8.150 nan 0.000 0.498 110 A N 2.344 125.112 122.820 -0.087 0.000 2.540 110 A HA 0.471 4.790 4.320 -0.002 0.000 0.239 110 A C 1.696 179.207 177.584 -0.122 0.000 1.061 110 A CA 0.717 52.699 52.037 -0.091 0.000 0.758 110 A CB -0.613 18.353 19.000 -0.057 0.000 0.991 110 A HN 2.725 nan 8.150 nan 0.000 0.502 111 G N 0.822 109.541 108.800 -0.135 0.000 2.189 111 G HA2 0.128 4.087 3.960 -0.002 0.000 0.267 111 G HA3 0.128 4.087 3.960 -0.002 0.000 0.267 111 G C 0.502 175.231 174.900 -0.284 0.000 0.975 111 G CA 0.847 45.861 45.100 -0.143 0.000 0.644 111 G HN 2.465 nan 8.290 nan 0.000 0.537 112 A N -0.273 122.271 122.820 -0.460 0.000 3.422 112 A HA 0.765 5.084 4.320 -0.002 0.000 0.271 112 A C -0.933 176.021 177.584 -1.050 0.000 1.104 112 A CA 0.258 51.670 52.037 -1.041 0.000 0.899 112 A CB 0.896 19.533 19.000 -0.605 0.000 1.309 112 A HN 0.094 nan 8.150 nan 0.000 0.580 113 P HA -0.146 nan 4.420 nan 0.000 0.228 113 P C 0.927 177.969 177.300 -0.430 0.000 1.151 113 P CA 1.046 63.889 63.100 -0.429 0.000 0.770 113 P CB -0.280 31.272 31.700 -0.247 0.000 0.786 114 W N -2.581 118.472 121.300 -0.412 0.000 3.047 114 W HA 0.256 4.915 4.660 -0.002 0.000 0.250 114 W C 0.144 176.342 176.519 -0.534 0.000 1.314 114 W CA -0.930 55.942 57.345 -0.788 0.000 1.540 114 W CB -1.423 27.459 29.460 -0.963 0.000 1.127 114 W HN -0.215 nan 8.180 nan 0.000 0.679 115 W N 2.342 123.465 121.300 -0.295 0.000 2.316 115 W HA 0.392 5.051 4.660 -0.002 0.000 0.308 115 W C -0.225 176.263 176.519 -0.051 0.000 1.106 115 W CA -0.944 56.374 57.345 -0.046 0.000 1.262 115 W CB 0.690 30.110 29.460 -0.067 0.000 1.233 115 W HN -0.417 nan 8.180 nan 0.000 0.447 116 I N 3.579 124.344 120.570 0.326 0.000 2.359 116 I HA 0.150 4.318 4.170 -0.002 0.000 0.294 116 I C -0.203 176.054 176.117 0.233 0.000 0.987 116 I CA -1.338 60.082 61.300 0.199 0.000 1.225 116 I CB 1.070 39.160 38.000 0.150 0.000 1.366 116 I HN 0.404 nan 8.210 nan 0.000 0.466 117 N N 4.743 123.539 118.700 0.159 0.000 2.402 117 N HA 0.293 5.032 4.740 -0.002 0.000 0.252 117 N C -0.729 174.856 175.510 0.125 0.000 1.118 117 N CA -0.142 53.000 53.050 0.154 0.000 0.945 117 N CB 1.044 39.609 38.487 0.131 0.000 1.147 117 N HN 0.288 nan 8.380 nan 0.000 0.495 118 V N 2.751 122.747 119.914 0.138 0.000 2.357 118 V HA 0.281 4.400 4.120 -0.002 0.000 0.284 118 V C 0.541 176.677 176.094 0.070 0.000 1.018 118 V CA -0.845 61.515 62.300 0.100 0.000 0.841 118 V CB 1.119 33.013 31.823 0.117 0.000 0.991 118 V HN 0.624 nan 8.190 nan 0.000 0.437 119 R N 3.350 123.873 120.500 0.039 0.000 2.484 119 R HA 0.358 4.697 4.340 -0.002 0.000 0.293 119 R C 1.292 177.604 176.300 0.019 0.000 1.023 119 R CA 1.331 57.438 56.100 0.011 0.000 1.037 119 R CB 0.053 30.346 30.300 -0.011 0.000 0.951 119 R HN 1.143 nan 8.270 nan 0.000 0.418 120 G N 2.134 110.944 108.800 0.016 0.000 2.176 120 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.253 120 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.253 120 G C 0.035 175.009 174.900 0.124 0.000 0.979 120 G CA 0.045 45.166 45.100 0.035 0.000 0.641 120 G HN 0.892 nan 8.290 nan 0.000 0.530 121 A N 1.806 124.656 122.820 0.051 0.000 2.396 121 A HA 0.646 4.965 4.320 -0.002 0.000 0.279 121 A C 0.609 178.098 177.584 -0.158 0.000 1.165 121 A CA 0.758 52.756 52.037 -0.066 0.000 0.824 121 A CB -0.093 18.847 19.000 -0.100 0.000 1.100 121 A HN 1.499 nan 8.150 nan 0.000 0.516 122 H N 0.655 119.545 119.070 -0.299 0.000 2.947 122 H HA 0.255 4.810 4.556 -0.002 0.000 0.290 122 H C 0.915 176.281 175.328 0.064 0.000 1.430 122 H CA -0.473 55.498 56.048 -0.128 0.000 1.189 122 H CB -0.168 29.597 29.762 0.005 0.000 1.875 122 H HN 0.720 nan 8.280 nan 0.000 0.568 123 W N 1.244 122.609 121.300 0.108 0.000 2.325 123 W HA -0.067 4.592 4.660 -0.002 0.000 0.299 123 W C 1.072 177.548 176.519 -0.072 0.000 1.215 123 W CA 1.124 58.518 57.345 0.082 0.000 1.244 123 W CB -0.746 28.753 29.460 0.065 0.000 1.140 123 W HN 0.488 nan 8.180 nan 0.000 0.523 124 R N 0.585 120.316 120.500 -1.283 0.000 2.193 124 R HA 0.044 4.383 4.340 -0.002 0.000 0.213 124 R C 0.739 176.650 176.300 -0.649 0.000 1.055 124 R CA 0.790 56.193 56.100 -1.163 0.000 0.995 124 R CB -0.017 29.527 30.300 -1.260 0.000 0.893 124 R HN 0.060 nan 8.270 nan 0.000 0.459 125 R N -0.289 119.789 120.500 -0.704 0.000 2.644 125 R HA 0.186 4.524 4.340 -0.002 0.000 0.271 125 R C -2.373 173.834 176.300 -0.154 0.000 1.687 125 R CA -1.410 54.493 56.100 -0.328 0.000 1.655 125 R CB 1.486 31.640 30.300 -0.244 0.000 1.285 125 R HN 0.003 nan 8.270 nan 0.000 0.643 126 P HA -0.095 nan 4.420 nan 0.000 0.220 126 P C 0.341 177.839 177.300 0.330 0.000 1.148 126 P CA 1.129 64.401 63.100 0.288 0.000 0.803 126 P CB 0.456 32.315 31.700 0.264 0.000 0.782 127 E N -1.281 119.019 120.200 0.166 0.000 2.498 127 E HA 0.407 4.756 4.350 -0.002 0.000 0.203 127 E C 0.892 177.560 176.600 0.113 0.000 1.013 127 E CA 0.213 56.715 56.400 0.171 0.000 0.927 127 E CB 0.244 30.020 29.700 0.126 0.000 1.012 127 E HN 0.136 nan 8.360 nan 0.000 0.482 128 G N 0.028 108.866 108.800 0.062 0.000 2.353 128 G HA2 0.046 4.005 3.960 -0.002 0.000 0.615 128 G HA3 0.046 4.005 3.960 -0.002 0.000 0.615 128 G C 0.682 175.595 174.900 0.022 0.000 1.280 128 G CA -0.400 44.726 45.100 0.043 0.000 1.000 128 G HN 0.161 nan 8.290 nan 0.000 0.516 129 A N -0.343 122.492 122.820 0.025 0.000 1.948 129 A HA -0.063 4.256 4.320 -0.002 0.000 0.220 129 A C 2.132 179.719 177.584 0.004 0.000 1.177 129 A CA 2.255 54.302 52.037 0.017 0.000 0.636 129 A CB -0.329 18.680 19.000 0.016 0.000 0.815 129 A HN 0.696 nan 8.150 nan 0.000 0.449 130 R N 0.182 120.686 120.500 0.007 0.000 2.325 130 R HA 0.084 4.423 4.340 -0.002 0.000 0.214 130 R C 0.152 176.449 176.300 -0.004 0.000 0.961 130 R CA 0.506 56.607 56.100 0.002 0.000 1.086 130 R CB -0.155 30.149 30.300 0.007 0.000 1.037 130 R HN 0.643 nan 8.270 nan 0.000 0.493 131 S N 0.021 115.714 115.700 -0.011 0.000 2.648 131 S HA 0.542 5.011 4.470 -0.002 0.000 0.305 131 S C -0.819 173.750 174.600 -0.051 0.000 1.094 131 S CA -1.004 57.184 58.200 -0.021 0.000 0.983 131 S CB 2.396 65.595 63.200 -0.002 0.000 1.101 131 S HN 0.188 nan 8.310 nan 0.000 0.514 132 D N -1.165 119.201 120.400 -0.057 0.000 2.643 132 D HA 0.391 5.030 4.640 -0.002 0.000 0.283 132 D C 0.101 176.357 176.300 -0.073 0.000 1.242 132 D CA -0.921 53.029 54.000 -0.082 0.000 0.863 132 D CB 0.368 41.127 40.800 -0.068 0.000 1.382 132 D HN 0.639 nan 8.370 nan 0.000 0.444 133 I N -2.175 118.351 120.570 -0.075 0.000 3.889 133 I HA 0.233 4.402 4.170 -0.002 0.000 0.332 133 I C 1.208 177.309 176.117 -0.028 0.000 1.493 133 I CA -0.278 60.994 61.300 -0.048 0.000 1.158 133 I CB -0.051 37.951 38.000 0.004 0.000 1.117 133 I HN 0.468 nan 8.210 nan 0.000 0.411 134 T N -1.223 113.313 114.554 -0.030 0.000 2.759 134 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 134 T C 1.753 176.445 174.700 -0.013 0.000 1.042 134 T CA 1.530 63.623 62.100 -0.011 0.000 1.140 134 T CB -0.832 68.028 68.868 -0.013 0.000 0.864 134 T HN 0.525 nan 8.240 nan 0.000 0.455 135 G N 0.498 109.274 108.800 -0.040 0.000 2.985 135 G HA2 0.190 4.148 3.960 -0.002 0.000 0.209 135 G HA3 0.190 4.148 3.960 -0.002 0.000 0.209 135 G C 1.073 175.929 174.900 -0.074 0.000 1.165 135 G CA -0.609 44.464 45.100 -0.045 0.000 0.776 135 G HN 0.485 nan 8.290 nan 0.000 0.541 136 R N 0.305 120.748 120.500 -0.094 0.000 2.816 136 R HA 0.165 4.504 4.340 -0.002 0.000 0.382 136 R C -1.567 174.763 176.300 0.049 0.000 1.140 136 R CA -1.162 54.845 56.100 -0.155 0.000 1.050 136 R CB 1.098 31.147 30.300 -0.418 0.000 1.396 136 R HN 0.161 nan 8.270 nan 0.000 0.583 137 P HA -0.124 nan 4.420 nan 0.000 0.221 137 P C 0.230 177.599 177.300 0.114 0.000 1.150 137 P CA 1.230 64.395 63.100 0.109 0.000 0.800 137 P CB 0.201 31.953 31.700 0.085 0.000 0.787 138 N N -1.199 117.577 118.700 0.125 0.000 2.268 138 N HA -0.041 4.698 4.740 -0.002 0.000 0.204 138 N C 0.351 175.884 175.510 0.038 0.000 1.124 138 N CA -0.105 52.978 53.050 0.055 0.000 0.838 138 N CB -1.134 37.345 38.487 -0.013 0.000 0.994 138 N HN 0.266 nan 8.380 nan 0.000 0.489 139 H N 0.982 120.034 119.070 -0.029 0.000 2.488 139 H HA 0.276 4.831 4.556 -0.002 0.000 0.347 139 H C -2.184 173.134 175.328 -0.016 0.000 1.174 139 H CA -1.670 54.358 56.048 -0.035 0.000 1.307 139 H CB 1.442 31.190 29.762 -0.023 0.000 1.517 139 H HN 0.118 nan 8.280 nan 0.000 0.554 140 P HA -0.056 nan 4.420 nan 0.000 0.271 140 P C 0.144 177.490 177.300 0.076 0.000 1.216 140 P CA 0.020 63.143 63.100 0.038 0.000 0.771 140 P CB 1.011 32.738 31.700 0.046 0.000 0.864 141 V N 4.977 124.900 119.914 0.015 0.000 2.740 141 V HA 0.145 4.264 4.120 -0.002 0.000 0.303 141 V C 0.478 176.605 176.094 0.055 0.000 1.054 141 V CA 0.393 62.707 62.300 0.022 0.000 1.106 141 V CB 0.753 32.473 31.823 -0.171 0.000 0.957 141 V HN 0.485 nan 8.190 nan 0.000 0.486 142 V N 3.841 123.823 119.914 0.114 0.000 3.119 142 V HA 0.670 4.789 4.120 -0.002 0.000 0.311 142 V C 0.384 176.583 176.094 0.175 0.000 1.259 142 V CA -0.621 61.740 62.300 0.101 0.000 1.067 142 V CB 1.555 33.399 31.823 0.035 0.000 1.123 142 V HN 0.956 nan 8.190 nan 0.000 0.463 143 H N -1.256 117.956 119.070 0.237 0.000 2.820 143 H HA -0.125 4.430 4.556 -0.002 0.000 0.295 143 H C -0.034 175.436 175.328 0.236 0.000 1.187 143 H CA 1.015 57.212 56.048 0.248 0.000 1.144 143 H CB -1.597 28.332 29.762 0.278 0.000 1.354 143 H HN 1.081 nan 8.280 nan 0.000 0.395 144 V N -0.786 119.287 119.914 0.265 0.000 2.417 144 V HA 0.676 4.795 4.120 -0.002 0.000 0.291 144 V C 0.875 177.176 176.094 0.344 0.000 1.024 144 V CA -0.261 62.158 62.300 0.197 0.000 0.861 144 V CB 2.178 33.997 31.823 -0.007 0.000 0.985 144 V HN 0.376 nan 8.190 nan 0.000 0.436 145 S N 3.488 119.309 115.700 0.201 0.000 2.686 145 S HA 0.297 4.766 4.470 -0.002 0.000 0.270 145 S C 0.501 174.753 174.600 -0.580 0.000 1.194 145 S CA -0.098 58.156 58.200 0.089 0.000 0.990 145 S CB 0.868 64.096 63.200 0.048 0.000 1.029 145 S HN 1.021 nan 8.310 nan 0.000 0.560 146 W N 1.700 122.029 121.300 -1.619 0.000 2.342 146 W HA -0.153 4.506 4.660 -0.002 0.000 0.297 146 W C 1.777 177.811 176.519 -0.808 0.000 1.213 146 W CA 2.041 58.323 57.345 -1.773 0.000 1.251 146 W CB -0.827 27.646 29.460 -1.645 0.000 1.136 146 W HN 0.880 nan 8.180 nan 0.000 0.526 147 N N -0.259 118.277 118.700 -0.274 0.000 2.188 147 N HA -0.190 4.548 4.740 -0.002 0.000 0.184 147 N C 1.192 176.597 175.510 -0.176 0.000 1.018 147 N CA 1.604 54.563 53.050 -0.150 0.000 0.858 147 N CB -0.307 38.209 38.487 0.049 0.000 0.989 147 N HN 0.088 nan 8.380 nan 0.000 0.426 148 D N 0.812 121.145 120.400 -0.111 0.000 2.123 148 D HA -0.050 4.588 4.640 -0.002 0.000 0.200 148 D C 1.975 178.099 176.300 -0.294 0.000 0.976 148 D CA 0.802 54.815 54.000 0.021 0.000 0.831 148 D CB -0.369 40.591 40.800 0.266 0.000 0.974 148 D HN 0.251 nan 8.370 nan 0.000 0.469 149 A N 0.681 123.086 122.820 -0.692 0.000 1.902 149 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 149 A C 2.387 179.462 177.584 -0.847 0.000 1.181 149 A CA 2.089 53.307 52.037 -1.365 0.000 0.623 149 A CB -0.907 17.208 19.000 -1.475 0.000 0.818 149 A HN 0.201 nan 8.150 nan 0.000 0.443 150 T N 0.034 114.099 114.554 -0.815 0.000 2.812 150 T HA 0.075 4.424 4.350 -0.002 0.000 0.264 150 T C 2.237 176.687 174.700 -0.416 0.000 1.042 150 T CA 1.371 63.055 62.100 -0.693 0.000 1.140 150 T CB -0.391 67.844 68.868 -1.054 0.000 0.870 150 T HN 0.582 nan 8.240 nan 0.000 0.445 151 A N 0.671 123.275 122.820 -0.361 0.000 1.877 151 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 151 A C 2.073 179.336 177.584 -0.536 0.000 1.186 151 A CA 1.581 53.456 52.037 -0.269 0.000 0.620 151 A CB -1.106 17.820 19.000 -0.125 0.000 0.822 151 A HN 0.586 nan 8.150 nan 0.000 0.443 152 Y N 0.763 120.509 120.300 -0.924 0.000 2.128 152 Y HA -0.192 4.357 4.550 -0.002 0.000 0.284 152 Y C 2.658 178.314 175.900 -0.406 0.000 1.154 152 Y CA 1.632 59.022 58.100 -1.182 0.000 1.149 152 Y CB -0.565 37.581 38.460 -0.523 0.000 0.976 152 Y HN 0.321 nan 8.280 nan 0.000 0.505 153 A N 1.324 124.094 122.820 -0.085 0.000 1.883 153 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 153 A C 2.307 179.806 177.584 -0.142 0.000 1.186 153 A CA 2.403 54.439 52.037 -0.002 0.000 0.624 153 A CB -0.856 18.160 19.000 0.027 0.000 0.822 153 A HN 0.694 nan 8.150 nan 0.000 0.444 154 R N -2.238 118.167 120.500 -0.159 0.000 2.148 154 R HA -0.117 4.222 4.340 -0.002 0.000 0.223 154 R C 2.026 178.269 176.300 -0.095 0.000 1.088 154 R CA 1.268 57.301 56.100 -0.111 0.000 0.985 154 R CB -0.672 29.582 30.300 -0.078 0.000 0.880 154 R HN 0.635 nan 8.270 nan 0.000 0.451 155 W N 2.063 123.177 121.300 -0.310 0.000 2.363 155 W HA 0.007 4.666 4.660 -0.002 0.000 0.296 155 W C 1.901 178.242 176.519 -0.297 0.000 1.212 155 W CA 1.774 58.968 57.345 -0.251 0.000 1.260 155 W CB -0.119 29.218 29.460 -0.205 0.000 1.131 155 W HN 0.176 nan 8.180 nan 0.000 0.530 156 A N 0.324 122.869 122.820 -0.458 0.000 2.235 156 A HA 0.306 4.624 4.320 -0.002 0.000 0.208 156 A C 1.713 179.055 177.584 -0.403 0.000 1.172 156 A CA 1.090 52.762 52.037 -0.608 0.000 0.786 156 A CB -1.307 17.400 19.000 -0.489 0.000 0.804 156 A HN 0.991 nan 8.150 nan 0.000 0.479 157 G N -0.757 107.860 108.800 -0.305 0.000 2.225 157 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.264 157 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.264 157 G C 0.037 174.863 174.900 -0.124 0.000 1.060 157 G CA 0.838 45.817 45.100 -0.202 0.000 0.833 157 G HN 0.663 nan 8.290 nan 0.000 0.498 158 K N -1.331 119.015 120.400 -0.090 0.000 2.250 158 K HA 0.841 5.160 4.320 -0.002 0.000 0.261 158 K C 0.376 176.980 176.600 0.007 0.000 1.047 158 K CA -0.974 55.306 56.287 -0.012 0.000 0.884 158 K CB 1.416 33.940 32.500 0.040 0.000 1.476 158 K HN 0.472 nan 8.250 nan 0.000 0.445 159 R N -0.417 120.119 120.500 0.060 0.000 2.795 159 R HA 0.498 4.837 4.340 -0.002 0.000 0.268 159 R C -1.132 175.232 176.300 0.107 0.000 1.041 159 R CA -1.005 55.124 56.100 0.050 0.000 0.927 159 R CB 0.413 30.745 30.300 0.052 0.000 1.235 159 R HN 0.297 nan 8.270 nan 0.000 0.463 160 L N 1.851 123.115 121.223 0.068 0.000 2.417 160 L HA 0.410 4.748 4.340 -0.002 0.000 0.268 160 L C -1.800 175.177 176.870 0.178 0.000 1.158 160 L CA -2.024 52.899 54.840 0.139 0.000 0.819 160 L CB 0.743 42.831 42.059 0.049 0.000 1.112 160 L HN 0.494 nan 8.230 nan 0.000 0.458 161 P HA 0.104 nan 4.420 nan 0.000 0.274 161 P C -0.523 176.889 177.300 0.187 0.000 1.237 161 P CA -0.417 62.812 63.100 0.216 0.000 0.793 161 P CB 0.584 32.482 31.700 0.331 0.000 0.977 162 T N -2.876 111.727 114.554 0.082 0.000 2.788 162 T HA 0.093 4.442 4.350 -0.002 0.000 0.287 162 T C 1.244 176.059 174.700 0.190 0.000 1.007 162 T CA -0.364 61.785 62.100 0.083 0.000 1.005 162 T CB 0.614 69.429 68.868 -0.088 0.000 1.012 162 T HN 0.509 nan 8.240 nan 0.000 0.530 163 E N 0.494 120.824 120.200 0.216 0.000 2.118 163 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 163 E C 2.300 179.119 176.600 0.366 0.000 0.992 163 E CA 1.164 57.746 56.400 0.304 0.000 0.804 163 E CB -0.517 29.363 29.700 0.301 0.000 0.741 163 E HN 0.804 nan 8.360 nan 0.000 0.458 164 A N 1.037 124.025 122.820 0.280 0.000 1.877 164 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 164 A C 1.926 179.667 177.584 0.261 0.000 1.186 164 A CA 1.642 53.877 52.037 0.330 0.000 0.620 164 A CB -0.507 18.631 19.000 0.230 0.000 0.822 164 A HN 0.296 nan 8.150 nan 0.000 0.443 165 E N -1.660 118.562 120.200 0.038 0.000 2.085 165 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 165 E C 1.766 178.485 176.600 0.198 0.000 0.994 165 E CA 1.344 57.650 56.400 -0.157 0.000 0.801 165 E CB -0.251 29.087 29.700 -0.603 0.000 0.743 165 E HN 0.825 nan 8.360 nan 0.000 0.453 166 W N 1.939 123.314 121.300 0.126 0.000 2.333 166 W HA -0.243 4.416 4.660 -0.001 0.000 0.316 166 W C 2.342 178.963 176.519 0.170 0.000 1.215 166 W CA 2.114 59.569 57.345 0.184 0.000 1.278 166 W CB -0.046 29.534 29.460 0.200 0.000 1.154 166 W HN 0.047 nan 8.180 nan 0.000 0.486 167 E N -1.157 119.392 120.200 0.581 0.000 2.051 167 E HA -0.358 3.991 4.350 -0.002 0.000 0.192 167 E C 2.184 178.821 176.600 0.062 0.000 0.991 167 E CA 1.744 58.403 56.400 0.433 0.000 0.799 167 E CB -0.845 29.182 29.700 0.546 0.000 0.748 167 E HN 0.435 nan 8.360 nan 0.000 0.449 168 Y N 0.841 120.955 120.300 -0.310 0.000 2.081 168 Y HA -0.291 4.258 4.550 -0.003 0.000 0.280 168 Y C 2.058 177.823 175.900 -0.224 0.000 1.163 168 Y CA 2.208 59.863 58.100 -0.740 0.000 1.135 168 Y CB -0.804 37.072 38.460 -0.973 0.000 0.970 168 Y HN 0.131 nan 8.280 nan 0.000 0.498 169 A N 0.655 123.333 122.820 -0.237 0.000 1.902 169 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 169 A C 2.421 179.835 177.584 -0.283 0.000 1.181 169 A CA 1.930 53.811 52.037 -0.259 0.000 0.623 169 A CB -1.547 17.418 19.000 -0.058 0.000 0.818 169 A HN 0.692 nan 8.150 nan 0.000 0.443 170 A N -0.382 122.191 122.820 -0.411 0.000 1.969 170 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 170 A C 2.186 179.620 177.584 -0.250 0.000 1.169 170 A CA 1.311 53.082 52.037 -0.443 0.000 0.635 170 A CB -0.434 18.136 19.000 -0.717 0.000 0.810 170 A HN 0.534 nan 8.150 nan 0.000 0.445 171 R N -1.309 119.056 120.500 -0.224 0.000 2.148 171 R HA 0.011 4.350 4.340 -0.002 0.000 0.227 171 R C 1.351 177.487 176.300 -0.275 0.000 1.103 171 R CA 0.628 56.614 56.100 -0.190 0.000 0.983 171 R CB -0.378 29.847 30.300 -0.125 0.000 0.874 171 R HN 0.725 nan 8.270 nan 0.000 0.451 172 G N -0.275 108.284 108.800 -0.401 0.000 2.246 172 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.273 172 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.273 172 G C 0.710 175.076 174.900 -0.890 0.000 1.055 172 G CA 0.568 45.277 45.100 -0.651 0.000 0.851 172 G HN 0.610 nan 8.290 nan 0.000 0.500 173 G N -2.097 106.148 108.800 -0.926 0.000 2.176 173 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.253 173 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.253 173 G C 0.424 175.195 174.900 -0.216 0.000 0.979 173 G CA 0.596 45.395 45.100 -0.502 0.000 0.641 173 G HN 1.391 nan 8.290 nan 0.000 0.530 174 L N 0.698 121.803 121.223 -0.198 0.000 2.343 174 L HA 0.776 5.115 4.340 -0.002 0.000 0.275 174 L C 0.658 177.509 176.870 -0.032 0.000 1.056 174 L CA -0.469 54.316 54.840 -0.093 0.000 0.804 174 L CB 1.835 43.842 42.059 -0.087 0.000 1.203 174 L HN 0.279 nan 8.230 nan 0.000 0.440 175 A N 1.048 123.869 122.820 0.002 0.000 2.304 175 A HA 0.609 4.928 4.320 -0.002 0.000 0.323 175 A C 0.781 178.377 177.584 0.021 0.000 1.195 175 A CA 0.147 52.205 52.037 0.036 0.000 0.826 175 A CB 0.997 20.019 19.000 0.037 0.000 1.184 175 A HN 1.035 nan 8.150 nan 0.000 0.496 176 G N 1.296 110.115 108.800 0.031 0.000 2.203 176 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.263 176 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.263 176 G C 0.346 175.281 174.900 0.059 0.000 1.012 176 G CA 0.850 45.946 45.100 -0.006 0.000 0.749 176 G HN 0.846 nan 8.290 nan 0.000 0.512 177 R N -0.822 119.727 120.500 0.081 0.000 2.560 177 R HA 0.649 4.988 4.340 -0.002 0.000 0.270 177 R C 1.677 178.025 176.300 0.080 0.000 1.074 177 R CA -0.407 55.752 56.100 0.100 0.000 1.140 177 R CB 0.248 30.536 30.300 -0.020 0.000 1.073 177 R HN 0.244 nan 8.270 nan 0.000 0.527 178 R N 0.391 120.790 120.500 -0.167 0.000 2.073 178 R HA -0.025 4.314 4.340 -0.002 0.000 0.229 178 R C -0.236 175.535 176.300 -0.882 0.000 1.120 178 R CA 1.478 57.158 56.100 -0.699 0.000 0.967 178 R CB 0.176 29.718 30.300 -1.263 0.000 0.862 178 R HN 0.495 nan 8.270 nan 0.000 0.436 179 Y N -2.626 117.418 120.300 -0.427 0.000 2.662 179 Y HA 0.446 4.995 4.550 -0.002 0.000 0.335 179 Y C 0.912 176.380 175.900 -0.719 0.000 1.066 179 Y CA -0.598 57.065 58.100 -0.728 0.000 1.116 179 Y CB 1.025 38.663 38.460 -1.370 0.000 1.308 179 Y HN -0.122 nan 8.280 nan 0.000 0.502 180 A N 0.195 122.651 122.820 -0.606 0.000 2.024 180 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 180 A C 1.207 178.713 177.584 -0.129 0.000 1.164 180 A CA 2.143 54.019 52.037 -0.268 0.000 0.643 180 A CB -1.039 17.937 19.000 -0.039 0.000 0.806 180 A HN 0.964 nan 8.150 nan 0.000 0.451 181 W N -3.239 118.073 121.300 0.020 0.000 2.998 181 W HA 0.539 5.197 4.660 -0.003 0.000 0.336 181 W C 0.576 177.093 176.519 -0.004 0.000 1.112 181 W CA 0.021 57.349 57.345 -0.029 0.000 1.682 181 W CB -0.221 29.205 29.460 -0.057 0.000 1.065 181 W HN 0.529 nan 8.180 nan 0.000 0.570 182 G N 0.529 109.259 108.800 -0.116 0.000 2.350 182 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.276 182 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.276 182 G C -0.742 174.132 174.900 -0.044 0.000 1.313 182 G CA 0.046 45.145 45.100 -0.000 0.000 0.903 182 G HN -0.136 nan 8.290 nan 0.000 0.490 183 D N -0.023 120.398 120.400 0.035 0.000 2.366 183 D HA 0.204 4.843 4.640 -0.002 0.000 0.205 183 D C 0.688 177.057 176.300 0.114 0.000 1.022 183 D CA 0.686 54.672 54.000 -0.022 0.000 0.868 183 D CB 0.853 41.641 40.800 -0.019 0.000 0.953 183 D HN 0.398 nan 8.370 nan 0.000 0.514 184 E N 0.743 121.062 120.200 0.198 0.000 2.197 184 E HA 0.137 4.486 4.350 -0.002 0.000 0.281 184 E C 0.757 177.492 176.600 0.226 0.000 0.995 184 E CA -0.489 56.020 56.400 0.183 0.000 0.808 184 E CB 1.331 31.082 29.700 0.084 0.000 1.093 184 E HN -0.183 nan 8.360 nan 0.000 0.394 185 L N 3.601 124.842 121.223 0.031 0.000 2.017 185 L HA 0.020 4.359 4.340 -0.002 0.000 0.208 185 L C 0.801 177.497 176.870 -0.290 0.000 1.073 185 L CA 2.272 56.921 54.840 -0.319 0.000 0.745 185 L CB -0.337 41.544 42.059 -0.297 0.000 0.894 185 L HN 0.763 nan 8.230 nan 0.000 0.432 186 T N -1.645 112.675 114.554 -0.390 0.000 3.250 186 T HA 0.493 4.842 4.350 -0.002 0.000 0.391 186 T C -2.605 171.906 174.700 -0.316 0.000 1.502 186 T CA -2.016 59.749 62.100 -0.558 0.000 1.320 186 T CB 0.433 68.770 68.868 -0.885 0.000 1.102 186 T HN -0.015 nan 8.240 nan 0.000 0.610 187 P HA 0.285 nan 4.420 nan 0.000 0.263 187 P C 1.275 178.484 177.300 -0.152 0.000 1.195 187 P CA 0.922 63.945 63.100 -0.128 0.000 0.762 187 P CB 0.267 31.911 31.700 -0.094 0.000 0.799 188 G N 3.128 111.864 108.800 -0.107 0.000 2.175 188 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.265 188 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.265 188 G C 0.808 175.638 174.900 -0.117 0.000 0.979 188 G CA 0.510 45.553 45.100 -0.096 0.000 0.663 188 G HN 1.067 nan 8.290 nan 0.000 0.533 189 G N -1.502 107.199 108.800 -0.166 0.000 2.182 189 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.248 189 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.248 189 G C 0.126 174.883 174.900 -0.238 0.000 1.042 189 G CA 1.089 46.071 45.100 -0.196 0.000 0.775 189 G HN 1.085 nan 8.290 nan 0.000 0.501 190 R N -1.826 118.493 120.500 -0.301 0.000 2.807 190 R HA 0.577 4.916 4.340 -0.002 0.000 0.276 190 R C -0.538 175.503 176.300 -0.433 0.000 0.979 190 R CA -0.960 54.983 56.100 -0.262 0.000 0.928 190 R CB 1.250 31.468 30.300 -0.138 0.000 1.191 190 R HN 0.176 nan 8.270 nan 0.000 0.471 191 W N 1.156 122.356 121.300 -0.167 0.000 2.251 191 W HA 0.341 5.001 4.660 -0.001 0.000 0.329 191 W C 1.319 177.582 176.519 -0.427 0.000 1.234 191 W CA -0.018 57.158 57.345 -0.281 0.000 1.228 191 W CB 0.796 30.140 29.460 -0.193 0.000 1.135 191 W HN 0.445 nan 8.180 nan 0.000 0.576 192 R N 1.461 121.653 120.500 -0.514 0.000 2.539 192 R HA 0.261 4.599 4.340 -0.002 0.000 0.342 192 R C -0.800 174.759 176.300 -1.235 0.000 0.941 192 R CA 0.042 55.620 56.100 -0.871 0.000 1.146 192 R CB -0.012 29.585 30.300 -1.172 0.000 1.541 192 R HN 0.569 nan 8.270 nan 0.000 0.525 193 C N -1.095 117.523 119.300 -1.136 0.000 3.288 193 C HA 0.562 5.020 4.460 -0.002 0.000 0.318 193 C C -1.242 173.454 174.990 -0.489 0.000 1.356 193 C CA -1.417 57.141 59.018 -0.767 0.000 1.359 193 C CB 1.377 29.023 27.740 -0.158 0.000 1.688 193 C HN 0.275 nan 8.230 nan 0.000 0.467 194 N N 1.284 119.925 118.700 -0.100 0.000 2.589 194 N HA 0.637 5.376 4.740 -0.002 0.000 0.232 194 N C -0.280 175.209 175.510 -0.035 0.000 1.015 194 N CA -0.478 52.591 53.050 0.031 0.000 0.931 194 N CB 0.049 38.636 38.487 0.166 0.000 1.150 194 N HN 0.861 nan 8.380 nan 0.000 0.512 195 I N -1.694 118.764 120.570 -0.187 0.000 4.039 195 I HA 0.692 4.860 4.170 -0.002 0.000 0.245 195 I C -0.722 175.348 176.117 -0.078 0.000 1.135 195 I CA -1.075 60.142 61.300 -0.140 0.000 1.354 195 I CB 1.153 38.976 38.000 -0.295 0.000 1.382 195 I HN 0.184 nan 8.210 nan 0.000 0.455 196 W N 2.078 123.268 121.300 -0.183 0.000 2.478 196 W HA 0.556 5.215 4.660 -0.002 0.000 0.318 196 W C -1.677 174.804 176.519 -0.063 0.000 1.062 196 W CA -0.270 57.017 57.345 -0.097 0.000 1.210 196 W CB 1.859 31.325 29.460 0.009 0.000 1.325 196 W HN 0.565 nan 8.180 nan 0.000 0.496 197 Q N 3.011 122.670 119.800 -0.235 0.000 2.365 197 Q HA 0.761 5.100 4.340 -0.002 0.000 0.269 197 Q C 0.139 176.037 176.000 -0.171 0.000 1.061 197 Q CA -0.088 55.695 55.803 -0.033 0.000 0.816 197 Q CB 2.214 30.862 28.738 -0.149 0.000 1.325 197 Q HN 0.824 nan 8.270 nan 0.000 0.446 198 G N 0.795 109.634 108.800 0.064 0.000 2.422 198 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.607 198 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.607 198 G C -1.363 173.624 174.900 0.146 0.000 1.270 198 G CA -1.062 44.083 45.100 0.076 0.000 0.992 198 G HN 0.584 nan 8.290 nan 0.000 0.499 199 R N 0.132 120.758 120.500 0.210 0.000 2.308 199 R HA 0.472 4.811 4.340 -0.002 0.000 0.325 199 R C 0.093 176.549 176.300 0.261 0.000 1.161 199 R CA -0.556 55.658 56.100 0.190 0.000 1.022 199 R CB -0.433 29.969 30.300 0.170 0.000 1.091 199 R HN 0.500 nan 8.270 nan 0.000 0.497 200 F N 6.531 126.390 119.950 -0.151 0.000 2.518 200 F HA 0.230 4.756 4.527 -0.002 0.000 0.359 200 F C -1.390 174.098 175.800 -0.519 0.000 1.118 200 F CA -1.820 55.791 58.000 -0.648 0.000 1.287 200 F CB 1.059 39.342 39.000 -1.196 0.000 1.132 200 F HN 0.489 nan 8.300 nan 0.000 0.587 201 P HA 0.140 nan 4.420 nan 0.000 0.254 201 P C -0.299 176.672 177.300 -0.550 0.000 1.494 201 P CA 0.727 62.710 63.100 -1.860 0.000 0.961 201 P CB -0.111 30.379 31.700 -2.017 0.000 1.493 202 H N -1.359 117.708 119.070 -0.004 0.000 2.506 202 H HA 0.201 4.756 4.556 -0.002 0.000 0.289 202 H C 0.383 175.850 175.328 0.231 0.000 1.009 202 H CA 0.304 56.435 56.048 0.139 0.000 1.303 202 H CB 0.714 30.509 29.762 0.055 0.000 1.453 202 H HN -0.138 nan 8.280 nan 0.000 0.526 203 V N 1.604 121.774 119.914 0.427 0.000 2.531 203 V HA 0.237 4.356 4.120 -0.002 0.000 0.301 203 V C -0.696 175.450 176.094 0.086 0.000 1.034 203 V CA -1.081 61.351 62.300 0.220 0.000 0.865 203 V CB 1.793 33.692 31.823 0.127 0.000 0.995 203 V HN 0.306 nan 8.190 nan 0.000 0.424 204 N N 2.323 120.823 118.700 -0.333 0.000 2.443 204 N HA 0.251 4.990 4.740 -0.002 0.000 0.269 204 N C 0.898 176.129 175.510 -0.464 0.000 0.985 204 N CA -0.011 52.516 53.050 -0.871 0.000 0.921 204 N CB 2.258 39.914 38.487 -1.385 0.000 1.195 204 N HN 0.805 nan 8.380 nan 0.000 0.492 205 T N 0.511 114.838 114.554 -0.378 0.000 3.113 205 T HA 0.141 4.490 4.350 -0.002 0.000 0.256 205 T C 0.972 175.529 174.700 -0.238 0.000 1.131 205 T CA 0.383 62.348 62.100 -0.224 0.000 1.074 205 T CB -0.277 68.511 68.868 -0.132 0.000 0.944 205 T HN 0.723 nan 8.240 nan 0.000 0.516 206 A N 1.249 123.870 122.820 -0.332 0.000 2.640 206 A HA -0.273 4.046 4.320 -0.002 0.000 0.300 206 A C 1.233 178.667 177.584 -0.251 0.000 1.499 206 A CA 1.296 53.157 52.037 -0.292 0.000 0.759 206 A CB -2.539 16.322 19.000 -0.232 0.000 1.048 206 A HN 0.749 nan 8.150 nan 0.000 0.450 207 E N 0.028 120.054 120.200 -0.290 0.000 2.106 207 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 207 E C 1.305 177.743 176.600 -0.270 0.000 0.984 207 E CA 1.257 57.529 56.400 -0.213 0.000 0.806 207 E CB -0.056 29.553 29.700 -0.151 0.000 0.750 207 E HN 0.887 nan 8.360 nan 0.000 0.458 208 D N -1.508 118.571 120.400 -0.535 0.000 2.336 208 D HA 0.065 4.704 4.640 -0.002 0.000 0.229 208 D C 1.147 177.455 176.300 0.012 0.000 1.061 208 D CA 0.729 54.544 54.000 -0.309 0.000 0.875 208 D CB 0.305 40.781 40.800 -0.541 0.000 0.904 208 D HN 0.293 nan 8.370 nan 0.000 0.525 209 G N -0.421 108.291 108.800 -0.146 0.000 2.195 209 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.246 209 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.246 209 G C -0.095 174.432 174.900 -0.621 0.000 0.984 209 G CA 0.055 44.962 45.100 -0.320 0.000 0.633 209 G HN 0.575 nan 8.290 nan 0.000 0.525 210 H N -0.844 118.153 119.070 -0.122 0.000 2.856 210 H HA 0.449 5.004 4.556 -0.002 0.000 0.355 210 H C 1.023 176.248 175.328 -0.172 0.000 1.079 210 H CA -0.455 55.516 56.048 -0.127 0.000 1.240 210 H CB 1.756 31.462 29.762 -0.094 0.000 1.701 210 H HN 0.046 nan 8.280 nan 0.000 0.527 211 L N 0.727 121.903 121.223 -0.078 0.000 2.049 211 L HA -0.048 4.291 4.340 -0.002 0.000 0.203 211 L C 1.610 178.393 176.870 -0.145 0.000 1.074 211 L CA 1.084 55.837 54.840 -0.146 0.000 0.749 211 L CB 0.013 41.989 42.059 -0.137 0.000 0.907 211 L HN 0.367 nan 8.230 nan 0.000 0.439 212 S N -1.362 114.191 115.700 -0.245 0.000 2.869 212 S HA 0.198 4.667 4.470 -0.002 0.000 0.237 212 S C 0.230 174.340 174.600 -0.816 0.000 1.077 212 S CA -0.046 57.716 58.200 -0.731 0.000 1.140 212 S CB 0.441 63.379 63.200 -0.436 0.000 1.187 212 S HN 0.355 nan 8.310 nan 0.000 0.571 213 T N 0.833 114.968 114.554 -0.698 0.000 2.932 213 T HA 0.603 4.951 4.350 -0.002 0.000 0.312 213 T C -0.019 174.589 174.700 -0.153 0.000 1.071 213 T CA -0.269 61.681 62.100 -0.251 0.000 1.128 213 T CB 0.420 69.307 68.868 0.031 0.000 0.984 213 T HN 0.749 nan 8.240 nan 0.000 0.549 214 A N 3.593 126.197 122.820 -0.359 0.000 2.281 214 A HA 0.787 5.106 4.320 -0.002 0.000 0.329 214 A C -2.586 174.490 177.584 -0.847 0.000 1.122 214 A CA -2.459 49.109 52.037 -0.781 0.000 0.850 214 A CB 0.253 18.576 19.000 -1.129 0.000 1.207 214 A HN 0.682 nan 8.150 nan 0.000 0.495 215 P HA 0.078 nan 4.420 nan 0.000 0.267 215 P C 1.276 178.325 177.300 -0.418 0.000 1.200 215 P CA 0.165 62.834 63.100 -0.719 0.000 0.772 215 P CB 0.377 31.807 31.700 -0.450 0.000 0.855 216 V N 0.486 120.219 119.914 -0.302 0.000 2.594 216 V HA -0.142 3.977 4.120 -0.002 0.000 0.253 216 V C 0.884 176.827 176.094 -0.252 0.000 1.069 216 V CA 1.512 63.691 62.300 -0.202 0.000 1.082 216 V CB -1.107 30.623 31.823 -0.154 0.000 0.680 216 V HN 0.405 nan 8.190 nan 0.000 0.469 217 K N 1.430 121.563 120.400 -0.445 0.000 3.129 217 K HA 0.406 4.725 4.320 -0.002 0.000 0.224 217 K C -0.021 176.334 176.600 -0.409 0.000 1.249 217 K CA -0.101 55.693 56.287 -0.821 0.000 1.177 217 K CB 0.645 32.338 32.500 -1.346 0.000 1.393 217 K HN 0.443 nan 8.250 nan 0.000 0.459 218 S N 0.335 115.967 115.700 -0.113 0.000 2.586 218 S HA 0.314 4.782 4.470 -0.002 0.000 0.274 218 S C -0.129 174.578 174.600 0.179 0.000 1.281 218 S CA -0.395 57.701 58.200 -0.173 0.000 1.035 218 S CB 0.379 63.281 63.200 -0.496 0.000 0.962 218 S HN 0.481 nan 8.310 nan 0.000 0.512 219 Y N -0.017 120.403 120.300 0.200 0.000 2.850 219 Y HA -0.356 4.192 4.550 -0.002 0.000 0.469 219 Y C 0.500 176.487 175.900 0.144 0.000 1.178 219 Y CA 1.374 59.547 58.100 0.121 0.000 2.613 219 Y CB -1.137 37.333 38.460 0.017 0.000 1.194 219 Y HN 0.839 nan 8.280 nan 0.000 0.622 220 R N 0.555 121.168 120.500 0.188 0.000 2.687 220 R HA 0.626 4.964 4.340 -0.002 0.000 0.265 220 R C -3.627 172.293 176.300 -0.633 0.000 1.048 220 R CA -1.760 54.173 56.100 -0.278 0.000 0.884 220 R CB 2.442 32.636 30.300 -0.176 0.000 1.258 220 R HN 0.186 nan 8.270 nan 0.000 0.469 221 P HA 0.124 nan 4.420 nan 0.000 0.279 221 P C -0.938 176.106 177.300 -0.426 0.000 1.276 221 P CA -0.521 61.991 63.100 -0.981 0.000 0.801 221 P CB 0.622 31.516 31.700 -1.343 0.000 1.127 222 N N -1.014 117.527 118.700 -0.266 0.000 2.322 222 N HA 0.064 4.803 4.740 -0.002 0.000 0.270 222 N C 1.481 176.874 175.510 -0.195 0.000 1.286 222 N CA 0.109 53.069 53.050 -0.151 0.000 0.948 222 N CB -1.205 37.226 38.487 -0.094 0.000 1.164 222 N HN 0.464 nan 8.380 nan 0.000 0.551 223 G N -2.065 106.608 108.800 -0.211 0.000 2.535 223 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.218 223 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.218 223 G C 0.792 175.531 174.900 -0.269 0.000 1.122 223 G CA 0.553 45.502 45.100 -0.252 0.000 0.769 223 G HN 0.799 nan 8.290 nan 0.000 0.549 224 H N -1.138 117.815 119.070 -0.194 0.000 2.551 224 H HA 0.318 4.872 4.556 -0.002 0.000 0.271 224 H C 1.944 177.169 175.328 -0.172 0.000 0.984 224 H CA -0.044 55.882 56.048 -0.203 0.000 1.164 224 H CB 0.678 30.274 29.762 -0.277 0.000 1.437 224 H HN 0.370 nan 8.280 nan 0.000 0.550 225 G N 0.928 109.675 108.800 -0.089 0.000 2.132 225 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.234 225 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.234 225 G C -0.328 174.501 174.900 -0.119 0.000 0.989 225 G CA -0.298 44.722 45.100 -0.133 0.000 0.676 225 G HN 0.085 nan 8.290 nan 0.000 0.522 226 L N 0.084 121.238 121.223 -0.115 0.000 2.305 226 L HA 0.666 5.004 4.340 -0.002 0.000 0.281 226 L C 0.233 177.066 176.870 -0.061 0.000 1.085 226 L CA -0.642 54.180 54.840 -0.031 0.000 0.813 226 L CB 0.487 42.507 42.059 -0.064 0.000 1.157 226 L HN 0.200 nan 8.230 nan 0.000 0.436 227 W N 3.899 125.204 121.300 0.008 0.000 2.390 227 W HA 0.391 5.051 4.660 -0.000 0.000 0.312 227 W C 0.553 177.105 176.519 0.054 0.000 1.123 227 W CA -0.536 56.829 57.345 0.034 0.000 1.202 227 W CB 0.470 29.942 29.460 0.020 0.000 1.251 227 W HN 0.535 nan 8.180 nan 0.000 0.511 228 N N 0.817 119.698 118.700 0.301 0.000 2.758 228 N HA -0.210 4.529 4.740 -0.002 0.000 0.248 228 N C 1.051 176.700 175.510 0.231 0.000 1.076 228 N CA 1.398 54.602 53.050 0.258 0.000 0.696 228 N CB -1.440 37.196 38.487 0.248 0.000 0.979 228 N HN 0.686 nan 8.380 nan 0.000 0.550 229 T N -3.349 111.319 114.554 0.190 0.000 2.904 229 T HA 0.164 4.513 4.350 -0.002 0.000 0.267 229 T C 0.942 175.861 174.700 0.365 0.000 1.059 229 T CA 0.988 63.207 62.100 0.198 0.000 1.137 229 T CB 0.215 68.971 68.868 -0.187 0.000 0.879 229 T HN 0.495 nan 8.240 nan 0.000 0.467 230 A N 0.876 123.881 122.820 0.308 0.000 2.274 230 A HA 0.718 5.036 4.320 -0.002 0.000 0.309 230 A C 0.987 178.706 177.584 0.225 0.000 1.226 230 A CA -0.079 52.147 52.037 0.316 0.000 0.853 230 A CB -0.196 19.041 19.000 0.395 0.000 1.146 230 A HN 1.375 nan 8.150 nan 0.000 0.518 231 G N 2.540 111.415 108.800 0.126 0.000 2.741 231 G HA2 0.062 4.021 3.960 -0.002 0.000 0.222 231 G HA3 0.062 4.021 3.960 -0.002 0.000 0.222 231 G C 0.391 175.332 174.900 0.068 0.000 1.364 231 G CA 0.715 45.842 45.100 0.044 0.000 0.866 231 G HN 2.117 nan 8.290 nan 0.000 0.555 232 N N -3.013 115.746 118.700 0.099 0.000 3.788 232 N HA -0.252 4.487 4.740 -0.002 0.000 0.214 232 N C 0.518 176.151 175.510 0.205 0.000 0.294 232 N CA 4.366 57.511 53.050 0.159 0.000 2.466 232 N CB -1.230 37.326 38.487 0.114 0.000 1.407 232 N HN 2.427 nan 8.380 nan 0.000 0.362 233 V N -3.518 116.479 119.914 0.138 0.000 2.823 233 V HA 0.731 4.850 4.120 -0.002 0.000 0.312 233 V C -0.118 176.020 176.094 0.074 0.000 1.072 233 V CA -1.017 61.368 62.300 0.143 0.000 0.937 233 V CB 1.267 33.212 31.823 0.204 0.000 1.013 233 V HN 0.454 nan 8.190 nan 0.000 0.430 234 W N 1.199 122.521 121.300 0.036 0.000 2.253 234 W HA 0.374 5.033 4.660 -0.002 0.000 0.348 234 W C 0.585 177.069 176.519 -0.058 0.000 1.267 234 W CA 0.552 57.858 57.345 -0.065 0.000 1.298 234 W CB 0.301 29.645 29.460 -0.193 0.000 1.181 234 W HN 0.656 nan 8.180 nan 0.000 0.585 235 E N 1.367 121.685 120.200 0.198 0.000 2.218 235 E HA 0.152 4.501 4.350 -0.002 0.000 0.263 235 E C -1.342 175.319 176.600 0.102 0.000 0.879 235 E CA -0.900 55.618 56.400 0.196 0.000 0.762 235 E CB 0.887 30.798 29.700 0.351 0.000 1.166 235 E HN 0.299 nan 8.360 nan 0.000 0.415 236 W N 2.637 124.080 121.300 0.239 0.000 2.251 236 W HA 0.131 4.790 4.660 -0.002 0.000 0.327 236 W C 0.072 176.702 176.519 0.186 0.000 1.361 236 W CA -0.398 57.062 57.345 0.193 0.000 1.234 236 W CB 0.498 30.049 29.460 0.151 0.000 1.212 236 W HN 0.366 nan 8.180 nan 0.000 0.557 237 C N 1.371 120.947 119.300 0.459 0.000 2.505 237 C HA 0.261 4.720 4.460 -0.002 0.000 0.358 237 C C 1.837 177.104 174.990 0.462 0.000 1.226 237 C CA -0.287 58.948 59.018 0.361 0.000 1.900 237 C CB 1.618 29.499 27.740 0.235 0.000 2.306 237 C HN 0.797 nan 8.230 nan 0.000 0.512 238 S N -0.133 115.774 115.700 0.345 0.000 2.436 238 S HA -0.040 4.429 4.470 -0.002 0.000 0.228 238 S C 0.010 174.750 174.600 0.233 0.000 1.014 238 S CA 0.513 58.945 58.200 0.387 0.000 0.950 238 S CB -0.641 62.705 63.200 0.243 0.000 0.784 238 S HN 0.834 nan 8.310 nan 0.000 0.504 239 D N 1.594 122.087 120.400 0.155 0.000 2.472 239 D HA 0.179 4.818 4.640 -0.002 0.000 0.237 239 D C -0.495 175.784 176.300 -0.035 0.000 1.141 239 D CA 0.227 54.260 54.000 0.054 0.000 0.875 239 D CB 0.149 40.996 40.800 0.078 0.000 1.192 239 D HN 0.465 nan 8.370 nan 0.000 0.450 240 W N 1.511 122.776 121.300 -0.057 0.000 2.158 240 W HA 0.190 4.849 4.660 -0.002 0.000 0.339 240 W C 0.445 176.940 176.519 -0.040 0.000 1.294 240 W CA -0.864 56.429 57.345 -0.087 0.000 1.231 240 W CB 0.372 29.758 29.460 -0.124 0.000 1.143 240 W HN 0.266 nan 8.180 nan 0.000 0.571 241 F N 3.503 123.582 119.950 0.214 0.000 2.384 241 F HA 0.460 4.986 4.527 -0.002 0.000 0.338 241 F C 0.146 175.975 175.800 0.048 0.000 1.103 241 F CA -0.029 58.023 58.000 0.087 0.000 1.157 241 F CB 0.949 39.982 39.000 0.056 0.000 1.167 241 F HN 0.077 nan 8.300 nan 0.000 0.529 242 S N 6.515 121.656 115.700 -0.933 0.000 2.566 242 S HA 0.425 4.894 4.470 -0.002 0.000 0.273 242 S C -2.369 171.672 174.600 -0.932 0.000 1.157 242 S CA -1.182 56.596 58.200 -0.705 0.000 0.938 242 S CB 1.879 64.938 63.200 -0.235 0.000 1.087 242 S HN 0.509 nan 8.310 nan 0.000 0.474 243 P HA 0.121 nan 4.420 nan 0.000 0.245 243 P C 0.854 178.031 177.300 -0.206 0.000 1.212 243 P CA 0.469 63.353 63.100 -0.361 0.000 0.774 243 P CB -0.221 31.439 31.700 -0.066 0.000 0.999 244 T N -6.800 107.661 114.554 -0.154 0.000 3.003 244 T HA 0.039 4.388 4.350 -0.002 0.000 0.261 244 T C 1.546 176.233 174.700 -0.021 0.000 1.003 244 T CA -0.206 61.851 62.100 -0.073 0.000 0.917 244 T CB -0.885 67.954 68.868 -0.048 0.000 1.084 244 T HN -0.173 nan 8.240 nan 0.000 0.522 245 Y N 1.554 121.775 120.300 -0.132 0.000 2.207 245 Y HA -0.122 4.427 4.550 -0.002 0.000 0.287 245 Y C 1.827 177.732 175.900 0.008 0.000 1.156 245 Y CA 0.966 59.039 58.100 -0.046 0.000 1.182 245 Y CB -0.521 37.927 38.460 -0.021 0.000 0.979 245 Y HN 0.195 nan 8.280 nan 0.000 0.521 246 Y N -0.530 119.603 120.300 -0.279 0.000 2.256 246 Y HA -0.178 4.371 4.550 -0.001 0.000 0.288 246 Y C 2.550 178.089 175.900 -0.601 0.000 1.155 246 Y CA 0.816 58.575 58.100 -0.570 0.000 1.203 246 Y CB -1.187 37.079 38.460 -0.323 0.000 0.980 246 Y HN 0.246 nan 8.280 nan 0.000 0.530 247 A N -0.832 121.874 122.820 -0.191 0.000 2.178 247 A HA 0.024 4.342 4.320 -0.002 0.000 0.211 247 A C 1.665 179.126 177.584 -0.205 0.000 1.157 247 A CA 0.714 52.645 52.037 -0.175 0.000 0.780 247 A CB -0.214 18.730 19.000 -0.093 0.000 0.828 247 A HN 0.444 nan 8.150 nan 0.000 0.476 248 E N -0.385 119.648 120.200 -0.278 0.000 2.526 248 E HA 0.126 4.475 4.350 -0.002 0.000 0.208 248 E C 0.199 176.562 176.600 -0.395 0.000 0.997 248 E CA -0.212 56.038 56.400 -0.250 0.000 0.961 248 E CB 0.575 30.194 29.700 -0.136 0.000 1.030 248 E HN 0.335 nan 8.360 nan 0.000 0.483 249 S N 2.250 117.576 115.700 -0.622 0.000 2.562 249 S HA 0.139 4.608 4.470 -0.002 0.000 0.281 249 S C -2.167 172.265 174.600 -0.280 0.000 1.333 249 S CA -1.387 56.389 58.200 -0.706 0.000 1.052 249 S CB 0.402 63.171 63.200 -0.719 0.000 0.884 249 S HN -0.120 nan 8.310 nan 0.000 0.506 250 P HA 0.181 nan 4.420 nan 0.000 0.272 250 P C 0.849 178.131 177.300 -0.030 0.000 1.230 250 P CA -0.409 62.670 63.100 -0.035 0.000 0.788 250 P CB 0.380 32.108 31.700 0.048 0.000 0.949 251 T N 0.068 114.609 114.554 -0.021 0.000 2.851 251 T HA -0.011 4.338 4.350 -0.002 0.000 0.262 251 T C 0.629 175.322 174.700 -0.012 0.000 1.043 251 T CA 0.586 62.670 62.100 -0.025 0.000 1.140 251 T CB -0.142 68.707 68.868 -0.031 0.000 0.872 251 T HN 0.158 nan 8.240 nan 0.000 0.446 252 V N 2.487 122.407 119.914 0.009 0.000 2.407 252 V HA 0.411 4.530 4.120 -0.002 0.000 0.278 252 V C -0.492 175.629 176.094 0.044 0.000 1.037 252 V CA -0.311 62.001 62.300 0.019 0.000 0.900 252 V CB 0.737 32.572 31.823 0.021 0.000 0.983 252 V HN 0.697 nan 8.190 nan 0.000 0.459 253 D N 5.041 125.452 120.400 0.019 0.000 2.735 253 D HA -0.111 4.528 4.640 -0.002 0.000 0.235 253 D C -2.545 173.757 176.300 0.003 0.000 1.175 253 D CA 0.280 54.273 54.000 -0.012 0.000 0.683 253 D CB -0.227 40.604 40.800 0.051 0.000 1.008 253 D HN 0.484 nan 8.370 nan 0.000 0.416 254 P HA 0.167 nan 4.420 nan 0.000 0.271 254 P C 0.093 177.429 177.300 0.061 0.000 1.216 254 P CA 0.083 63.292 63.100 0.182 0.000 0.771 254 P CB 0.591 32.455 31.700 0.272 0.000 0.864 255 H N 1.009 120.195 119.070 0.193 0.000 2.652 255 H HA 0.389 4.944 4.556 -0.002 0.000 0.274 255 H C 1.135 176.458 175.328 -0.007 0.000 1.021 255 H CA 0.853 56.961 56.048 0.099 0.000 1.187 255 H CB 0.119 29.933 29.762 0.086 0.000 1.505 255 H HN 0.736 nan 8.280 nan 0.000 0.530 256 G N 1.064 109.788 108.800 -0.126 0.000 2.712 256 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.683 256 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.683 256 G C -2.524 172.116 174.900 -0.434 0.000 1.320 256 G CA -0.831 43.823 45.100 -0.744 0.000 0.847 256 G HN 0.109 nan 8.290 nan 0.000 0.553 257 P HA 0.272 nan 4.420 nan 0.000 0.271 257 P C 1.372 178.726 177.300 0.091 0.000 1.233 257 P CA 0.651 63.725 63.100 -0.044 0.000 0.789 257 P CB 0.331 31.998 31.700 -0.054 0.000 0.951 258 G N 0.478 109.323 108.800 0.075 0.000 2.422 258 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.218 258 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.218 258 G C 0.587 175.529 174.900 0.070 0.000 1.146 258 G CA 1.289 46.446 45.100 0.095 0.000 0.769 258 G HN 0.773 nan 8.290 nan 0.000 0.547 259 T N -3.889 110.559 114.554 -0.175 0.000 2.858 259 T HA 0.740 5.089 4.350 -0.002 0.000 0.285 259 T C -0.219 173.829 174.700 -1.086 0.000 1.052 259 T CA -0.064 61.663 62.100 -0.622 0.000 1.009 259 T CB 2.377 71.006 68.868 -0.398 0.000 1.241 259 T HN 1.203 nan 8.240 nan 0.000 0.542 260 G N -1.497 106.361 108.800 -1.571 0.000 2.316 260 G HA2 0.594 4.553 3.960 -0.002 0.000 0.296 260 G HA3 0.594 4.553 3.960 -0.002 0.000 0.296 260 G C -0.021 174.139 174.900 -1.233 0.000 1.399 260 G CA -0.088 44.296 45.100 -1.193 0.000 0.833 260 G HN 1.130 nan 8.290 nan 0.000 0.565 261 A N -1.107 121.431 122.820 -0.469 0.000 2.085 261 A HA 0.841 5.159 4.320 -0.002 0.000 0.208 261 A C 1.148 178.802 177.584 0.116 0.000 1.191 261 A CA 1.873 53.783 52.037 -0.211 0.000 0.799 261 A CB 0.035 18.970 19.000 -0.107 0.000 0.877 261 A HN 2.335 nan 8.150 nan 0.000 0.473 262 A N 0.107 123.104 122.820 0.295 0.000 2.449 262 A HA 0.696 5.015 4.320 -0.002 0.000 0.302 262 A C -0.659 177.158 177.584 0.388 0.000 1.048 262 A CA -0.773 51.446 52.037 0.302 0.000 0.708 262 A CB 1.061 20.118 19.000 0.095 0.000 1.274 262 A HN 0.144 nan 8.150 nan 0.000 0.410 263 R N 0.805 121.366 120.500 0.102 0.000 2.459 263 R HA 0.447 4.786 4.340 -0.002 0.000 0.281 263 R C -0.255 176.156 176.300 0.185 0.000 1.050 263 R CA -0.589 55.469 56.100 -0.068 0.000 1.055 263 R CB 1.188 31.129 30.300 -0.597 0.000 1.045 263 R HN 0.496 nan 8.270 nan 0.000 0.495 264 V N 4.439 124.475 119.914 0.203 0.000 2.655 264 V HA 0.099 4.218 4.120 -0.002 0.000 0.300 264 V C 0.280 176.443 176.094 0.115 0.000 1.044 264 V CA -0.038 62.371 62.300 0.182 0.000 1.095 264 V CB 0.496 32.453 31.823 0.223 0.000 0.952 264 V HN 0.491 nan 8.190 nan 0.000 0.485 265 L N 4.665 125.829 121.223 -0.098 0.000 2.354 265 L HA 0.878 5.217 4.340 -0.002 0.000 0.264 265 L C -0.395 176.423 176.870 -0.087 0.000 1.008 265 L CA -0.822 53.909 54.840 -0.181 0.000 0.819 265 L CB 1.820 43.584 42.059 -0.491 0.000 1.339 265 L HN 0.335 nan 8.230 nan 0.000 0.420 266 R N 0.581 120.966 120.500 -0.192 0.000 2.795 266 R HA 0.778 5.117 4.340 -0.002 0.000 0.275 266 R C 0.413 176.501 176.300 -0.353 0.000 0.981 266 R CA -0.363 55.457 56.100 -0.467 0.000 0.917 266 R CB 1.679 31.025 30.300 -1.590 0.000 1.202 266 R HN 0.987 nan 8.270 nan 0.000 0.469 267 G N -0.205 108.440 108.800 -0.258 0.000 2.339 267 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.209 267 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.209 267 G C 0.503 175.195 174.900 -0.346 0.000 1.015 267 G CA 0.069 45.157 45.100 -0.020 0.000 0.635 267 G HN 1.303 nan 8.290 nan 0.000 0.499 268 G N -0.917 107.134 108.800 -1.247 0.000 2.741 268 G HA2 0.399 4.358 3.960 -0.002 0.000 0.222 268 G HA3 0.399 4.358 3.960 -0.002 0.000 0.222 268 G C 0.195 174.503 174.900 -0.987 0.000 1.364 268 G CA 1.208 45.388 45.100 -1.534 0.000 0.866 268 G HN 2.639 nan 8.290 nan 0.000 0.555 269 S N -2.371 112.975 115.700 -0.589 0.000 2.672 269 S HA 0.639 5.107 4.470 -0.002 0.000 0.271 269 S C 0.681 175.223 174.600 -0.098 0.000 1.171 269 S CA 0.394 58.420 58.200 -0.290 0.000 0.817 269 S CB 0.669 63.682 63.200 -0.311 0.000 1.150 269 S HN 2.230 nan 8.310 nan 0.000 0.478 270 Y N 0.075 120.383 120.300 0.012 0.000 2.651 270 Y HA 0.309 4.858 4.550 -0.002 0.000 0.296 270 Y C 1.246 177.227 175.900 0.135 0.000 1.150 270 Y CA 0.712 58.836 58.100 0.039 0.000 1.348 270 Y CB -0.658 37.826 38.460 0.040 0.000 0.983 270 Y HN 0.452 nan 8.280 nan 0.000 0.555 271 L N -0.695 120.411 121.223 -0.196 0.000 2.585 271 L HA 0.153 4.492 4.340 -0.002 0.000 0.226 271 L C 0.503 177.344 176.870 -0.047 0.000 1.113 271 L CA -0.400 54.396 54.840 -0.074 0.000 0.876 271 L CB -0.044 41.860 42.059 -0.258 0.000 1.072 271 L HN 0.186 nan 8.230 nan 0.000 0.468 272 c N 0.662 119.248 118.600 -0.023 0.000 2.627 272 c HA 0.232 4.801 4.570 -0.002 0.000 0.404 272 c C 0.359 174.485 174.090 0.060 0.000 1.340 272 c CA -0.029 56.258 56.329 -0.070 0.000 1.758 272 c CB -1.097 41.446 42.510 0.055 0.000 2.501 272 c HN 0.303 nan 8.230 nan 0.000 0.588 273 H N 2.377 121.328 119.070 -0.198 0.000 2.771 273 H HA 0.268 4.823 4.556 -0.002 0.000 0.361 273 H C 1.015 176.336 175.328 -0.013 0.000 1.108 273 H CA -0.456 55.584 56.048 -0.013 0.000 1.201 273 H CB 1.181 30.907 29.762 -0.060 0.000 1.681 273 H HN 0.727 nan 8.280 nan 0.000 0.534 274 D N 2.228 122.420 120.400 -0.347 0.000 2.265 274 D HA -0.217 4.422 4.640 -0.002 0.000 0.208 274 D C 1.413 177.647 176.300 -0.110 0.000 0.977 274 D CA 1.342 55.247 54.000 -0.157 0.000 0.871 274 D CB -0.154 40.600 40.800 -0.076 0.000 0.925 274 D HN 0.449 nan 8.370 nan 0.000 0.485 275 S N -0.183 115.471 115.700 -0.077 0.000 2.447 275 S HA -0.190 4.279 4.470 -0.002 0.000 0.233 275 S C 1.611 176.322 174.600 0.184 0.000 1.006 275 S CA 0.975 59.260 58.200 0.142 0.000 0.957 275 S CB -0.744 62.663 63.200 0.345 0.000 0.773 275 S HN 0.668 nan 8.310 nan 0.000 0.507 276 Y N -1.335 118.927 120.300 -0.063 0.000 2.729 276 Y HA 0.614 5.163 4.550 -0.001 0.000 0.266 276 Y C -0.011 175.859 175.900 -0.051 0.000 1.064 276 Y CA -1.185 56.874 58.100 -0.069 0.000 1.251 276 Y CB 0.007 38.388 38.460 -0.132 0.000 1.379 276 Y HN 0.463 nan 8.280 nan 0.000 0.569 277 c N 2.914 121.172 118.600 -0.569 0.000 2.985 277 c HA 0.658 5.226 4.570 -0.002 0.000 0.332 277 c C -1.146 172.783 174.090 -0.268 0.000 1.164 277 c CA 0.001 55.997 56.329 -0.555 0.000 1.347 277 c CB 1.353 43.268 42.510 -0.992 0.000 1.764 277 c HN 0.648 nan 8.230 nan 0.000 0.489 278 N N 2.445 120.979 118.700 -0.276 0.000 2.390 278 N HA 0.163 4.902 4.740 -0.002 0.000 0.259 278 N C 0.456 175.575 175.510 -0.651 0.000 1.395 278 N CA -0.469 52.247 53.050 -0.557 0.000 0.852 278 N CB -0.159 38.124 38.487 -0.340 0.000 1.371 278 N HN 0.639 nan 8.380 nan 0.000 0.491 279 R N 0.364 120.639 120.500 -0.375 0.000 2.339 279 R HA 0.019 4.358 4.340 -0.002 0.000 0.199 279 R C 0.374 176.554 176.300 -0.200 0.000 1.018 279 R CA 0.423 56.419 56.100 -0.174 0.000 1.036 279 R CB -0.649 29.685 30.300 0.058 0.000 0.899 279 R HN 0.601 nan 8.270 nan 0.000 0.473 280 Y N -0.550 119.721 120.300 -0.048 0.000 2.544 280 Y HA 0.250 4.798 4.550 -0.002 0.000 0.286 280 Y C 0.528 176.521 175.900 0.155 0.000 1.141 280 Y CA -0.787 57.328 58.100 0.025 0.000 1.299 280 Y CB -0.411 38.082 38.460 0.054 0.000 1.030 280 Y HN -0.262 nan 8.280 nan 0.000 0.543 281 R N 1.091 121.547 120.500 -0.073 0.000 2.585 281 R HA 0.009 4.348 4.340 -0.002 0.000 0.275 281 R C 1.316 177.632 176.300 0.026 0.000 1.018 281 R CA 0.435 56.482 56.100 -0.088 0.000 1.072 281 R CB 1.091 31.233 30.300 -0.263 0.000 0.953 281 R HN 0.285 nan 8.270 nan 0.000 0.419 282 V N 2.961 122.877 119.914 0.004 0.000 2.594 282 V HA -0.209 3.910 4.120 -0.002 0.000 0.253 282 V C 1.596 177.828 176.094 0.230 0.000 1.069 282 V CA 2.570 64.953 62.300 0.138 0.000 1.082 282 V CB -0.189 31.652 31.823 0.030 0.000 0.680 282 V HN 0.930 nan 8.190 nan 0.000 0.469 283 A N -0.662 122.244 122.820 0.145 0.000 2.267 283 A HA 0.637 4.956 4.320 -0.002 0.000 0.213 283 A C 1.284 178.979 177.584 0.185 0.000 1.192 283 A CA 0.599 52.760 52.037 0.205 0.000 0.851 283 A CB -0.324 18.782 19.000 0.178 0.000 0.881 283 A HN 0.716 nan 8.150 nan 0.000 0.494 284 A N 1.375 124.262 122.820 0.112 0.000 2.511 284 A HA 0.489 4.808 4.320 -0.002 0.000 0.242 284 A C 0.599 178.268 177.584 0.142 0.000 1.069 284 A CA -0.125 51.965 52.037 0.088 0.000 0.763 284 A CB -0.014 18.997 19.000 0.017 0.000 1.001 284 A HN 0.669 nan 8.150 nan 0.000 0.498 285 R N 1.194 121.782 120.500 0.146 0.000 2.837 285 R HA 0.857 5.196 4.340 -0.002 0.000 0.271 285 R C -0.582 175.767 176.300 0.082 0.000 0.993 285 R CA -0.515 55.680 56.100 0.158 0.000 0.931 285 R CB 1.750 32.186 30.300 0.228 0.000 1.206 285 R HN 0.604 nan 8.270 nan 0.000 0.474 286 S N -0.145 115.531 115.700 -0.039 0.000 2.819 286 S HA 0.753 5.222 4.470 -0.002 0.000 0.299 286 S C -1.585 172.733 174.600 -0.471 0.000 1.192 286 S CA -0.099 57.895 58.200 -0.344 0.000 0.847 286 S CB 1.699 64.611 63.200 -0.480 0.000 1.224 286 S HN 0.945 nan 8.310 nan 0.000 0.537 287 S N 1.287 116.620 115.700 -0.612 0.000 2.611 287 S HA 0.781 5.250 4.470 -0.002 0.000 0.268 287 S C -1.574 172.784 174.600 -0.404 0.000 1.156 287 S CA -0.779 57.147 58.200 -0.456 0.000 0.817 287 S CB 1.597 64.462 63.200 -0.559 0.000 1.122 287 S HN 0.795 nan 8.310 nan 0.000 0.466 288 N N 0.128 118.714 118.700 -0.190 0.000 2.935 288 N HA 0.454 5.193 4.740 -0.002 0.000 0.248 288 N C -1.277 174.304 175.510 0.119 0.000 1.276 288 N CA 0.154 53.138 53.050 -0.109 0.000 0.906 288 N CB 2.093 40.435 38.487 -0.242 0.000 1.564 288 N HN 1.054 nan 8.380 nan 0.000 0.500 289 T N 0.293 114.889 114.554 0.070 0.000 2.916 289 T HA 0.251 4.600 4.350 -0.002 0.000 0.303 289 T C -1.554 173.209 174.700 0.105 0.000 1.025 289 T CA -0.734 61.410 62.100 0.073 0.000 1.142 289 T CB 0.956 69.828 68.868 0.007 0.000 0.947 289 T HN 0.378 nan 8.240 nan 0.000 0.544 290 P HA -0.073 nan 4.420 nan 0.000 0.225 290 P C 0.853 178.081 177.300 -0.119 0.000 1.148 290 P CA 0.967 63.927 63.100 -0.234 0.000 0.779 290 P CB 0.047 31.501 31.700 -0.411 0.000 0.780 291 D N -1.444 118.937 120.400 -0.032 0.000 2.339 291 D HA 0.020 4.659 4.640 -0.002 0.000 0.217 291 D C 0.206 176.506 176.300 -0.000 0.000 1.050 291 D CA 0.022 54.012 54.000 -0.017 0.000 0.856 291 D CB -0.388 40.392 40.800 -0.032 0.000 0.922 291 D HN -0.031 nan 8.370 nan 0.000 0.518 292 S N -0.018 115.721 115.700 0.064 0.000 2.601 292 S HA 0.507 4.976 4.470 -0.002 0.000 0.271 292 S C 0.177 174.899 174.600 0.203 0.000 1.305 292 S CA -0.548 57.693 58.200 0.068 0.000 1.022 292 S CB 1.241 64.467 63.200 0.044 0.000 0.940 292 S HN 0.472 nan 8.310 nan 0.000 0.525 293 S N 0.373 116.150 115.700 0.128 0.000 2.556 293 S HA 0.863 5.332 4.470 -0.002 0.000 0.271 293 S C -0.873 173.800 174.600 0.122 0.000 1.135 293 S CA -0.789 57.534 58.200 0.205 0.000 0.858 293 S CB 1.691 65.066 63.200 0.293 0.000 1.114 293 S HN 0.969 nan 8.310 nan 0.000 0.468 294 S N -0.176 115.577 115.700 0.090 0.000 2.615 294 S HA 0.699 5.168 4.470 -0.002 0.000 0.269 294 S C 0.605 175.097 174.600 -0.180 0.000 1.161 294 S CA -0.487 57.708 58.200 -0.009 0.000 0.817 294 S CB 0.702 63.692 63.200 -0.351 0.000 1.131 294 S HN 1.603 nan 8.310 nan 0.000 0.467 295 G N 0.547 109.311 108.800 -0.061 0.000 2.848 295 G HA2 0.053 4.012 3.960 -0.002 0.000 0.208 295 G HA3 0.053 4.012 3.960 -0.002 0.000 0.208 295 G C 0.607 175.687 174.900 0.300 0.000 1.152 295 G CA 0.535 45.576 45.100 -0.098 0.000 0.789 295 G HN 0.921 nan 8.290 nan 0.000 0.531 296 N N -0.782 118.118 118.700 0.333 0.000 2.241 296 N HA 0.184 4.923 4.740 -0.002 0.000 0.238 296 N C -0.395 175.307 175.510 0.320 0.000 1.244 296 N CA -0.497 52.764 53.050 0.352 0.000 0.880 296 N CB 0.395 39.003 38.487 0.201 0.000 1.179 296 N HN 0.163 nan 8.380 nan 0.000 0.513 297 L N 0.013 121.364 121.223 0.213 0.000 2.404 297 L HA 0.902 5.241 4.340 -0.002 0.000 0.272 297 L C -0.059 176.920 176.870 0.182 0.000 0.980 297 L CA -0.386 54.551 54.840 0.161 0.000 0.836 297 L CB 1.506 43.547 42.059 -0.029 0.000 1.238 297 L HN 0.153 nan 8.230 nan 0.000 0.408 298 G N 3.144 112.081 108.800 0.228 0.000 3.291 298 G HA2 0.755 4.714 3.960 -0.002 0.000 0.173 298 G HA3 0.755 4.714 3.960 -0.002 0.000 0.173 298 G C -1.209 174.027 174.900 0.561 0.000 1.099 298 G CA 0.077 45.393 45.100 0.360 0.000 0.794 298 G HN 0.909 nan 8.290 nan 0.000 0.651 299 F N -1.339 118.720 119.950 0.182 0.000 2.799 299 F HA 0.742 5.268 4.527 -0.002 0.000 0.316 299 F C -1.011 174.906 175.800 0.194 0.000 1.155 299 F CA -1.520 56.621 58.000 0.235 0.000 0.916 299 F CB 0.873 40.048 39.000 0.291 0.000 1.294 299 F HN 0.810 nan 8.300 nan 0.000 0.447 300 R N 1.060 121.705 120.500 0.241 0.000 2.854 300 R HA 0.933 5.272 4.340 -0.002 0.000 0.271 300 R C -1.576 174.900 176.300 0.294 0.000 0.994 300 R CA -0.683 55.482 56.100 0.109 0.000 0.945 300 R CB 1.544 31.949 30.300 0.175 0.000 1.194 300 R HN 0.856 nan 8.270 nan 0.000 0.476 301 C N 0.493 119.928 119.300 0.226 0.000 2.328 301 C HA 0.975 5.434 4.460 -0.002 0.000 0.378 301 C C 0.370 175.509 174.990 0.248 0.000 1.249 301 C CA 0.063 59.250 59.018 0.281 0.000 2.204 301 C CB 1.264 29.173 27.740 0.283 0.000 2.218 301 C HN 0.983 nan 8.230 nan 0.000 0.564 302 A N 1.199 124.162 122.820 0.238 0.000 2.535 302 A HA 0.924 5.243 4.320 -0.002 0.000 0.296 302 A C -1.358 176.357 177.584 0.219 0.000 1.248 302 A CA -0.335 51.861 52.037 0.266 0.000 0.686 302 A CB 1.340 20.526 19.000 0.311 0.000 1.315 302 A HN 0.796 nan 8.150 nan 0.000 0.460 303 N N -0.307 118.558 118.700 0.275 0.000 2.935 303 N HA 0.287 5.025 4.740 -0.002 0.000 0.248 303 N C -2.150 173.540 175.510 0.300 0.000 1.276 303 N CA -0.448 52.732 53.050 0.216 0.000 0.906 303 N CB 1.689 40.247 38.487 0.118 0.000 1.564 303 N HN 0.625 nan 8.380 nan 0.000 0.500 304 D N 0.593 121.125 120.400 0.220 0.000 2.368 304 D HA 0.302 4.941 4.640 -0.002 0.000 0.240 304 D C 0.153 176.638 176.300 0.308 0.000 1.169 304 D CA 0.163 54.301 54.000 0.230 0.000 0.906 304 D CB 0.563 41.451 40.800 0.147 0.000 1.187 304 D HN 0.498 nan 8.370 nan 0.000 0.435 305 A N 1.668 124.646 122.820 0.263 0.000 2.320 305 A HA 0.310 4.628 4.320 -0.002 0.000 0.287 305 A C 0.086 177.769 177.584 0.165 0.000 1.181 305 A CA -0.298 51.891 52.037 0.254 0.000 0.831 305 A CB 0.500 19.546 19.000 0.076 0.000 1.102 305 A HN 0.429 nan 8.150 nan 0.000 0.513 306 D N 0.000 120.493 120.400 0.156 0.000 6.856 306 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 306 D CA 0.000 54.050 54.000 0.084 0.000 0.868 306 D CB 0.000 40.831 40.800 0.051 0.000 0.688 306 D HN 0.000 nan 8.370 nan 0.000 0.683