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 3cgo_1_A DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLAXXX XXSFMMTPYV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYX XXXXXXXXXX XXXXXXXXRE HTIEEWKELI DATA SEQUENCE YKEVMN 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.315 176.300 0.025 0.000 2.045 45 D CA 0.000 54.008 54.000 0.013 0.000 0.868 45 D CB 0.000 40.813 40.800 0.022 0.000 0.688 46 N N 1.315 120.049 118.700 0.055 0.000 2.411 46 N HA -0.053 4.651 4.740 -0.059 0.000 0.261 46 N C 0.658 176.208 175.510 0.068 0.000 1.248 46 N CA 0.367 53.482 53.050 0.107 0.000 0.885 46 N CB 0.564 39.139 38.487 0.147 0.000 1.062 46 N HN 0.196 nan 8.380 nan 0.000 0.471 47 Q N 1.982 121.804 119.800 0.038 0.000 2.515 47 Q HA -0.009 4.296 4.340 -0.059 0.000 0.212 47 Q C -0.525 175.183 176.000 -0.486 0.000 0.970 47 Q CA 0.836 56.485 55.803 -0.257 0.000 0.941 47 Q CB 0.259 28.746 28.738 -0.419 0.000 0.998 47 Q HN 0.534 nan 8.270 nan 0.000 0.518 48 F N -1.391 118.571 119.950 0.020 0.000 2.846 48 F HA 0.474 4.966 4.527 -0.059 0.000 0.388 48 F C -0.490 175.445 175.800 0.226 0.000 1.259 48 F CA -1.172 56.868 58.000 0.068 0.000 1.118 48 F CB 0.868 39.867 39.000 -0.003 0.000 1.512 48 F HN -0.084 nan 8.300 nan 0.000 0.502 49 Y N -2.152 118.287 120.300 0.232 0.000 2.765 49 Y HA 0.634 5.149 4.550 -0.059 0.000 0.350 49 Y C -1.890 174.097 175.900 0.145 0.000 1.196 49 Y CA -1.697 56.486 58.100 0.139 0.000 1.119 49 Y CB 0.665 39.177 38.460 0.087 0.000 1.368 49 Y HN 0.374 nan 8.280 nan 0.000 0.463 50 S N 1.522 117.247 115.700 0.041 0.000 2.538 50 S HA 0.821 5.256 4.470 -0.059 0.000 0.288 50 S C -0.994 173.631 174.600 0.042 0.000 1.108 50 S CA -0.387 57.781 58.200 -0.054 0.000 0.971 50 S CB 1.659 64.876 63.200 0.028 0.000 1.041 50 S HN 1.424 nan 8.310 nan 0.000 0.483 51 V N -0.158 119.769 119.914 0.023 0.000 2.962 51 V HA 0.781 4.866 4.120 -0.059 0.000 0.313 51 V C -0.913 175.243 176.094 0.103 0.000 1.099 51 V CA -1.067 61.290 62.300 0.095 0.000 0.971 51 V CB 1.888 33.786 31.823 0.125 0.000 1.028 51 V HN 0.679 nan 8.190 nan 0.000 0.430 52 E N 1.845 122.099 120.200 0.089 0.000 2.130 52 E HA 0.557 4.871 4.350 -0.059 0.000 0.284 52 E C -0.745 175.891 176.600 0.060 0.000 1.018 52 E CA -0.262 56.190 56.400 0.087 0.000 0.817 52 E CB 1.359 31.100 29.700 0.067 0.000 1.078 52 E HN 0.682 nan 8.360 nan 0.000 0.396 53 V N 5.395 125.349 119.914 0.066 0.000 2.271 53 V HA 0.603 4.688 4.120 -0.059 0.000 0.259 53 V C 0.912 177.015 176.094 0.014 0.000 1.030 53 V CA 0.329 62.615 62.300 -0.023 0.000 0.957 53 V CB -0.035 31.651 31.823 -0.228 0.000 1.186 53 V HN 0.904 nan 8.190 nan 0.000 0.471 54 G N 2.440 111.257 108.800 0.027 0.000 3.146 54 G HA2 -0.173 3.751 3.960 -0.059 0.000 0.242 54 G HA3 -0.173 3.751 3.960 -0.059 0.000 0.242 54 G C 0.179 175.107 174.900 0.046 0.000 1.853 54 G CA 0.416 45.536 45.100 0.034 0.000 1.465 54 G HN 0.455 nan 8.290 nan 0.000 0.537 55 D N 0.204 120.641 120.400 0.062 0.000 2.460 55 D HA 0.316 4.920 4.640 -0.059 0.000 0.263 55 D C -0.016 176.319 176.300 0.057 0.000 1.209 55 D CA 0.625 54.655 54.000 0.050 0.000 0.818 55 D CB 1.165 41.986 40.800 0.036 0.000 1.239 55 D HN 0.300 nan 8.370 nan 0.000 0.530 56 S N 0.598 116.355 115.700 0.095 0.000 2.478 56 S HA 0.367 4.802 4.470 -0.059 0.000 0.312 56 S C -0.056 174.644 174.600 0.167 0.000 1.094 56 S CA -0.339 57.914 58.200 0.089 0.000 1.081 56 S CB 2.444 65.678 63.200 0.057 0.000 1.007 56 S HN -0.125 nan 8.310 nan 0.000 0.475 57 T N 3.608 118.225 114.554 0.106 0.000 2.853 57 T HA 0.222 4.536 4.350 -0.059 0.000 0.298 57 T C -0.543 174.261 174.700 0.173 0.000 0.978 57 T CA 0.501 62.687 62.100 0.143 0.000 1.152 57 T CB -0.305 68.609 68.868 0.077 0.000 0.914 57 T HN 0.317 nan 8.240 nan 0.000 0.539 58 F N 2.905 122.898 119.950 0.072 0.000 2.350 58 F HA 0.261 4.753 4.527 -0.059 0.000 0.365 58 F C 1.042 176.852 175.800 0.018 0.000 1.122 58 F CA -0.644 57.444 58.000 0.146 0.000 1.139 58 F CB 0.881 39.949 39.000 0.113 0.000 1.220 58 F HN 0.368 nan 8.300 nan 0.000 0.499 59 T N 4.979 119.569 114.554 0.061 0.000 2.910 59 T HA 0.491 4.806 4.350 -0.059 0.000 0.323 59 T C -0.186 174.400 174.700 -0.190 0.000 1.091 59 T CA -0.442 61.608 62.100 -0.084 0.000 0.960 59 T CB 0.180 69.011 68.868 -0.060 0.000 1.024 59 T HN 0.388 nan 8.240 nan 0.000 0.509 60 V N 2.183 122.037 119.914 -0.101 0.000 3.113 60 V HA 0.717 4.802 4.120 -0.059 0.000 0.316 60 V C -0.048 176.107 176.094 0.102 0.000 1.125 60 V CA -1.454 60.894 62.300 0.080 0.000 1.026 60 V CB 1.174 33.150 31.823 0.254 0.000 1.080 60 V HN 0.647 nan 8.190 nan 0.000 0.444 61 L N 2.034 123.090 121.223 -0.278 0.000 2.483 61 L HA 0.263 4.568 4.340 -0.059 0.000 0.275 61 L C 1.859 178.625 176.870 -0.173 0.000 1.220 61 L CA -0.253 54.258 54.840 -0.548 0.000 0.833 61 L CB 0.260 41.815 42.059 -0.840 0.000 1.102 61 L HN 0.759 nan 8.230 nan 0.000 0.490 62 K N 2.100 122.365 120.400 -0.226 0.000 2.113 62 K HA -0.214 4.071 4.320 -0.059 0.000 0.208 62 K C 1.893 178.366 176.600 -0.212 0.000 1.047 62 K CA 1.841 58.034 56.287 -0.156 0.000 0.928 62 K CB -0.363 32.010 32.500 -0.212 0.000 0.716 62 K HN 0.617 nan 8.250 nan 0.000 0.446 63 R N 0.182 120.446 120.500 -0.393 0.000 2.139 63 R HA -0.143 4.161 4.340 -0.059 0.000 0.243 63 R C 0.221 176.285 176.300 -0.394 0.000 1.145 63 R CA 1.028 56.846 56.100 -0.470 0.000 0.976 63 R CB -0.646 29.249 30.300 -0.674 0.000 0.866 63 R HN 0.057 nan 8.270 nan 0.000 0.449 64 Y N 1.992 122.300 120.300 0.013 0.000 2.383 64 Y HA 0.363 4.878 4.550 -0.059 0.000 0.344 64 Y C 0.049 176.072 175.900 0.204 0.000 0.986 64 Y CA -0.798 57.355 58.100 0.090 0.000 1.175 64 Y CB 1.130 39.668 38.460 0.130 0.000 1.152 64 Y HN 0.083 nan 8.280 nan 0.000 0.511 65 Q N 0.595 120.587 119.800 0.320 0.000 2.528 65 Q HA 0.351 4.656 4.340 -0.059 0.000 0.289 65 Q C -0.493 175.663 176.000 0.259 0.000 1.091 65 Q CA -1.252 54.721 55.803 0.282 0.000 0.797 65 Q CB 1.881 30.727 28.738 0.179 0.000 1.466 65 Q HN 0.713 nan 8.270 nan 0.000 0.436 66 N N 0.820 119.641 118.700 0.202 0.000 2.708 66 N HA -0.167 4.537 4.740 -0.059 0.000 0.255 66 N C -1.123 174.458 175.510 0.119 0.000 1.046 66 N CA -0.378 52.755 53.050 0.138 0.000 0.715 66 N CB -0.380 38.173 38.487 0.110 0.000 0.895 66 N HN 0.453 nan 8.380 nan 0.000 0.545 67 L N 0.923 122.216 121.223 0.116 0.000 2.453 67 L HA 0.118 4.422 4.340 -0.059 0.000 0.272 67 L C 0.723 177.577 176.870 -0.027 0.000 1.182 67 L CA 0.843 55.701 54.840 0.030 0.000 0.858 67 L CB 0.808 42.850 42.059 -0.029 0.000 1.120 67 L HN 0.273 nan 8.230 nan 0.000 0.474 68 K N 6.200 126.564 120.400 -0.059 0.000 2.578 68 K HA 0.384 4.668 4.320 -0.059 0.000 0.250 68 K C -2.619 173.918 176.600 -0.104 0.000 0.955 68 K CA -1.649 54.600 56.287 -0.063 0.000 0.825 68 K CB 2.503 34.990 32.500 -0.023 0.000 1.151 68 K HN 0.202 nan 8.250 nan 0.000 0.432 69 P HA 0.024 nan 4.420 nan 0.000 0.264 69 P C 0.578 177.835 177.300 -0.070 0.000 1.229 69 P CA -0.010 63.013 63.100 -0.128 0.000 0.780 69 P CB 0.133 31.767 31.700 -0.110 0.000 0.808 70 I N 1.113 121.647 120.570 -0.059 0.000 3.462 70 I HA 0.424 4.558 4.170 -0.059 0.000 0.290 70 I C 0.664 176.764 176.117 -0.028 0.000 1.236 70 I CA 0.031 61.310 61.300 -0.035 0.000 1.418 70 I CB 0.245 38.229 38.000 -0.026 0.000 1.102 70 I HN 0.337 nan 8.210 nan 0.000 0.441 71 G N 0.555 109.339 108.800 -0.026 0.000 2.342 71 G HA2 0.426 4.351 3.960 -0.059 0.000 0.297 71 G HA3 0.426 4.351 3.960 -0.059 0.000 0.297 71 G C -1.704 173.190 174.900 -0.009 0.000 1.313 71 G CA 0.105 45.192 45.100 -0.020 0.000 0.830 71 G HN 0.230 nan 8.290 nan 0.000 0.506 72 S N -1.321 114.370 115.700 -0.014 0.000 2.533 72 S HA 0.809 5.244 4.470 -0.059 0.000 0.271 72 S C 0.291 174.877 174.600 -0.023 0.000 1.143 72 S CA 0.691 58.886 58.200 -0.007 0.000 0.891 72 S CB 1.291 64.489 63.200 -0.002 0.000 1.105 72 S HN 1.946 nan 8.310 nan 0.000 0.468 73 G N 1.365 110.155 108.800 -0.018 0.000 3.039 73 G HA2 0.679 4.604 3.960 -0.059 0.000 0.159 73 G HA3 0.679 4.604 3.960 -0.059 0.000 0.159 73 G C 0.457 175.353 174.900 -0.007 0.000 1.284 73 G CA -0.136 44.952 45.100 -0.020 0.000 0.996 73 G HN 1.348 nan 8.290 nan 0.000 0.592 74 A N -1.212 121.613 122.820 0.008 0.000 2.465 74 A HA 0.376 4.660 4.320 -0.059 0.000 0.255 74 A C 1.239 178.856 177.584 0.055 0.000 1.274 74 A CA 0.972 53.038 52.037 0.047 0.000 0.920 74 A CB -0.190 18.843 19.000 0.054 0.000 1.033 74 A HN 0.628 nan 8.150 nan 0.000 0.516 75 Q N -2.567 117.218 119.800 -0.025 0.000 1.985 75 Q HA 0.400 4.704 4.340 -0.059 0.000 0.221 75 Q C 0.398 176.275 176.000 -0.205 0.000 0.728 75 Q CA 0.479 56.196 55.803 -0.143 0.000 0.882 75 Q CB 0.603 29.282 28.738 -0.098 0.000 1.203 75 Q HN 0.442 nan 8.270 nan 0.000 0.441 76 G N 1.080 109.808 108.800 -0.120 0.000 2.632 76 G HA2 0.522 4.446 3.960 -0.059 0.000 0.292 76 G HA3 0.522 4.446 3.960 -0.059 0.000 0.292 76 G C -1.424 173.451 174.900 -0.041 0.000 1.465 76 G CA -0.943 44.083 45.100 -0.123 0.000 0.824 76 G HN 0.137 nan 8.290 nan 0.000 0.509 77 I N 0.425 120.997 120.570 0.004 0.000 2.472 77 I HA 0.491 4.625 4.170 -0.059 0.000 0.290 77 I C -0.060 176.178 176.117 0.202 0.000 1.016 77 I CA -0.950 60.421 61.300 0.119 0.000 1.348 77 I CB 1.636 39.779 38.000 0.239 0.000 1.417 77 I HN 0.075 nan 8.210 nan 0.000 0.521 78 V N 4.475 124.462 119.914 0.123 0.000 2.628 78 V HA 0.439 4.523 4.120 -0.059 0.000 0.306 78 V C -0.397 175.697 176.094 -0.000 0.000 1.045 78 V CA -0.496 61.864 62.300 0.098 0.000 0.905 78 V CB 1.898 33.742 31.823 0.036 0.000 0.997 78 V HN 0.846 nan 8.190 nan 0.000 0.436 79 C N 2.791 122.080 119.300 -0.018 0.000 2.634 79 C HA 0.894 5.318 4.460 -0.059 0.000 0.313 79 C C 0.543 175.506 174.990 -0.045 0.000 1.198 79 C CA -0.668 58.270 59.018 -0.134 0.000 1.605 79 C CB 1.478 29.008 27.740 -0.351 0.000 2.196 79 C HN 1.055 nan 8.230 nan 0.000 0.486 80 A N 1.773 124.568 122.820 -0.041 0.000 2.295 80 A HA 0.973 5.258 4.320 -0.059 0.000 0.318 80 A C -0.237 177.364 177.584 0.028 0.000 1.134 80 A CA 0.102 52.139 52.037 0.001 0.000 0.827 80 A CB 0.816 19.820 19.000 0.007 0.000 1.136 80 A HN 1.726 nan 8.150 nan 0.000 0.493 81 A N 0.075 122.939 122.820 0.073 0.000 2.586 81 A HA 0.590 4.875 4.320 -0.059 0.000 0.290 81 A C -1.806 175.908 177.584 0.218 0.000 1.086 81 A CA -0.465 51.659 52.037 0.145 0.000 0.665 81 A CB 0.477 19.573 19.000 0.160 0.000 1.279 81 A HN 1.561 nan 8.150 nan 0.000 0.423 82 Y N 1.240 121.619 120.300 0.131 0.000 2.330 82 Y HA 0.558 5.073 4.550 -0.059 0.000 0.336 82 Y C -0.538 175.476 175.900 0.191 0.000 1.036 82 Y CA -0.897 57.276 58.100 0.123 0.000 1.125 82 Y CB 1.395 39.902 38.460 0.078 0.000 1.194 82 Y HN 0.618 nan 8.280 nan 0.000 0.469 83 D N 5.298 125.447 120.400 -0.418 0.000 2.485 83 D HA 0.281 4.885 4.640 -0.059 0.000 0.229 83 D C 0.798 176.653 176.300 -0.743 0.000 1.101 83 D CA 0.279 54.096 54.000 -0.306 0.000 0.906 83 D CB 1.172 41.988 40.800 0.027 0.000 1.019 83 D HN 0.849 nan 8.370 nan 0.000 0.516 84 A N 3.198 125.597 122.820 -0.701 0.000 1.997 84 A HA -0.192 4.092 4.320 -0.059 0.000 0.221 84 A C 2.121 179.541 177.584 -0.272 0.000 1.172 84 A CA 1.574 53.337 52.037 -0.457 0.000 0.645 84 A CB -0.261 18.636 19.000 -0.173 0.000 0.813 84 A HN 0.485 nan 8.150 nan 0.000 0.454 85 V N -1.122 118.638 119.914 -0.256 0.000 2.323 85 V HA -0.157 3.927 4.120 -0.059 0.000 0.244 85 V C 2.283 178.306 176.094 -0.117 0.000 1.041 85 V CA 1.785 63.986 62.300 -0.165 0.000 1.025 85 V CB -0.532 31.188 31.823 -0.171 0.000 0.656 85 V HN 0.476 nan 8.190 nan 0.000 0.451 86 L N -0.184 120.965 121.223 -0.123 0.000 2.446 86 L HA 0.194 4.499 4.340 -0.059 0.000 0.219 86 L C 0.748 177.586 176.870 -0.052 0.000 1.116 86 L CA 0.961 55.764 54.840 -0.063 0.000 0.844 86 L CB -0.834 41.209 42.059 -0.025 0.000 0.970 86 L HN 0.583 nan 8.230 nan 0.000 0.457 87 D N 0.796 121.118 120.400 -0.129 0.000 2.956 87 D HA -0.223 4.381 4.640 -0.059 0.000 0.240 87 D C 0.249 176.626 176.300 0.128 0.000 1.141 87 D CA 0.863 54.877 54.000 0.023 0.000 0.820 87 D CB -0.253 40.610 40.800 0.105 0.000 0.988 87 D HN 0.579 nan 8.370 nan 0.000 0.417 88 R N -0.558 119.996 120.500 0.090 0.000 2.774 88 R HA 0.454 4.759 4.340 -0.059 0.000 0.279 88 R C -1.263 175.142 176.300 0.175 0.000 1.022 88 R CA -1.125 55.070 56.100 0.160 0.000 0.855 88 R CB 0.422 30.770 30.300 0.080 0.000 1.279 88 R HN -0.018 nan 8.270 nan 0.000 0.485 89 N N 0.246 119.049 118.700 0.171 0.000 2.509 89 N HA 0.501 5.205 4.740 -0.059 0.000 0.287 89 N C -0.279 175.286 175.510 0.092 0.000 1.121 89 N CA -0.261 52.883 53.050 0.157 0.000 0.977 89 N CB 2.042 40.606 38.487 0.129 0.000 1.167 89 N HN 0.504 nan 8.380 nan 0.000 0.476 90 V N -2.594 117.366 119.914 0.077 0.000 3.182 90 V HA 0.963 5.048 4.120 -0.059 0.000 0.308 90 V C -0.988 175.112 176.094 0.009 0.000 1.240 90 V CA -1.155 61.165 62.300 0.033 0.000 1.063 90 V CB 1.458 33.288 31.823 0.012 0.000 1.076 90 V HN 0.684 nan 8.190 nan 0.000 0.446 91 A N 1.687 124.501 122.820 -0.010 0.000 2.355 91 A HA 0.920 5.205 4.320 -0.059 0.000 0.317 91 A C -0.790 176.784 177.584 -0.017 0.000 1.094 91 A CA -0.694 51.339 52.037 -0.007 0.000 0.764 91 A CB 0.984 19.985 19.000 0.001 0.000 1.230 91 A HN 0.919 nan 8.150 nan 0.000 0.448 92 I N 1.981 122.562 120.570 0.018 0.000 2.389 92 I HA 0.372 4.506 4.170 -0.059 0.000 0.288 92 I C -0.062 176.158 176.117 0.171 0.000 0.999 92 I CA -0.468 60.880 61.300 0.080 0.000 1.129 92 I CB 1.977 40.069 38.000 0.153 0.000 1.288 92 I HN 0.705 nan 8.210 nan 0.000 0.444 93 K N 7.387 127.841 120.400 0.091 0.000 2.307 93 K HA 0.375 4.659 4.320 -0.059 0.000 0.263 93 K C -0.809 175.719 176.600 -0.120 0.000 0.973 93 K CA -0.730 55.580 56.287 0.038 0.000 0.846 93 K CB 1.517 34.010 32.500 -0.011 0.000 1.100 93 K HN 0.490 nan 8.250 nan 0.000 0.438 94 K N 5.416 125.675 120.400 -0.235 0.000 2.211 94 K HA 0.225 4.510 4.320 -0.059 0.000 0.275 94 K C -1.195 175.091 176.600 -0.523 0.000 1.024 94 K CA -0.701 55.162 56.287 -0.707 0.000 0.887 94 K CB 0.705 32.532 32.500 -1.122 0.000 1.084 94 K HN 0.403 nan 8.250 nan 0.000 0.463 95 L N 3.436 124.331 121.223 -0.548 0.000 2.295 95 L HA 0.194 4.499 4.340 -0.059 0.000 0.281 95 L C 0.012 176.621 176.870 -0.434 0.000 1.018 95 L CA 0.038 54.638 54.840 -0.400 0.000 0.841 95 L CB 1.082 42.973 42.059 -0.279 0.000 1.218 95 L HN 0.577 nan 8.230 nan 0.000 0.424 96 S N 4.984 120.433 115.700 -0.419 0.000 2.455 96 S HA 0.276 4.711 4.470 -0.059 0.000 0.278 96 S C 0.579 174.910 174.600 -0.449 0.000 1.216 96 S CA -0.372 57.589 58.200 -0.397 0.000 1.055 96 S CB -0.136 62.870 63.200 -0.323 0.000 0.939 96 S HN 0.593 nan 8.310 nan 0.000 0.494 97 R N 3.556 123.736 120.500 -0.533 0.000 3.022 97 R HA -0.096 4.208 4.340 -0.059 0.000 0.248 97 R C -2.082 173.712 176.300 -0.844 0.000 0.874 97 R CA 0.717 56.266 56.100 -0.918 0.000 0.626 97 R CB -1.178 28.639 30.300 -0.806 0.000 1.255 97 R HN 0.666 nan 8.270 nan 0.000 0.496 98 P HA -0.123 nan 4.420 nan 0.000 0.247 98 P C 0.413 177.633 177.300 -0.133 0.000 1.225 98 P CA 0.948 63.886 63.100 -0.269 0.000 0.768 98 P CB -0.162 31.484 31.700 -0.090 0.000 1.020 99 F N -1.145 118.783 119.950 -0.037 0.000 2.654 99 F HA 0.318 4.810 4.527 -0.059 0.000 0.303 99 F C 2.129 177.946 175.800 0.028 0.000 1.099 99 F CA -0.768 57.248 58.000 0.026 0.000 1.270 99 F CB -1.140 37.940 39.000 0.134 0.000 1.024 99 F HN -0.166 nan 8.300 nan 0.000 0.548 100 Q N 2.407 122.044 119.800 -0.271 0.000 2.061 100 Q HA -0.131 4.173 4.340 -0.059 0.000 0.204 100 Q C -0.319 175.679 176.000 -0.003 0.000 0.984 100 Q CA 1.664 57.388 55.803 -0.131 0.000 0.846 100 Q CB -0.749 27.880 28.738 -0.181 0.000 0.902 100 Q HN 0.657 nan 8.270 nan 0.000 0.421 101 N N -1.754 116.929 118.700 -0.027 0.000 2.416 101 N HA 0.085 4.790 4.740 -0.059 0.000 0.276 101 N C 0.012 175.468 175.510 -0.091 0.000 1.261 101 N CA -0.770 52.260 53.050 -0.033 0.000 0.790 101 N CB 0.964 39.391 38.487 -0.100 0.000 1.554 101 N HN -0.176 nan 8.380 nan 0.000 0.481 102 Q N -0.050 119.734 119.800 -0.026 0.000 2.156 102 Q HA -0.190 4.115 4.340 -0.059 0.000 0.211 102 Q C 1.001 176.894 176.000 -0.178 0.000 0.995 102 Q CA 2.827 58.601 55.803 -0.049 0.000 0.877 102 Q CB -0.908 27.893 28.738 0.105 0.000 0.920 102 Q HN 0.852 nan 8.270 nan 0.000 0.416 103 T N 0.090 114.551 114.554 -0.156 0.000 2.643 103 T HA -0.171 4.144 4.350 -0.059 0.000 0.264 103 T C 1.724 176.325 174.700 -0.165 0.000 1.045 103 T CA 1.742 63.736 62.100 -0.176 0.000 1.155 103 T CB -0.592 68.125 68.868 -0.251 0.000 0.863 103 T HN 0.509 nan 8.240 nan 0.000 0.420 104 H N 0.551 119.509 119.070 -0.185 0.000 2.423 104 H HA 0.161 4.681 4.556 -0.059 0.000 0.297 104 H C 2.549 177.723 175.328 -0.256 0.000 1.075 104 H CA 0.600 56.532 56.048 -0.193 0.000 1.342 104 H CB -0.066 29.581 29.762 -0.192 0.000 1.395 104 H HN 0.390 nan 8.280 nan 0.000 0.530 105 A N 1.172 123.829 122.820 -0.273 0.000 1.855 105 A HA -0.174 4.110 4.320 -0.059 0.000 0.215 105 A C 2.130 179.256 177.584 -0.763 0.000 1.191 105 A CA 1.530 53.214 52.037 -0.590 0.000 0.613 105 A CB -0.289 18.027 19.000 -1.140 0.000 0.829 105 A HN 0.127 nan 8.150 nan 0.000 0.442 106 K N 0.035 119.955 120.400 -0.801 0.000 2.152 106 K HA -0.174 4.110 4.320 -0.059 0.000 0.206 106 K C 2.043 178.564 176.600 -0.131 0.000 1.048 106 K CA 1.892 57.902 56.287 -0.461 0.000 0.933 106 K CB -0.291 32.113 32.500 -0.159 0.000 0.721 106 K HN 0.345 nan 8.250 nan 0.000 0.447 107 R N 0.083 120.519 120.500 -0.106 0.000 2.075 107 R HA 0.167 4.472 4.340 -0.059 0.000 0.226 107 R C 1.946 178.242 176.300 -0.006 0.000 1.114 107 R CA 1.695 57.780 56.100 -0.024 0.000 0.972 107 R CB -0.976 29.322 30.300 -0.003 0.000 0.869 107 R HN 0.156 nan 8.270 nan 0.000 0.437 108 A N -0.435 122.373 122.820 -0.021 0.000 1.898 108 A HA -0.162 4.123 4.320 -0.059 0.000 0.216 108 A C 2.158 179.784 177.584 0.070 0.000 1.181 108 A CA 1.443 53.487 52.037 0.011 0.000 0.620 108 A CB -0.977 18.025 19.000 0.003 0.000 0.819 108 A HN 0.546 nan 8.150 nan 0.000 0.442 109 Y N 0.462 120.740 120.300 -0.038 0.000 2.145 109 Y HA -0.206 4.309 4.550 -0.059 0.000 0.286 109 Y C 2.498 178.416 175.900 0.029 0.000 1.145 109 Y CA 2.194 60.322 58.100 0.046 0.000 1.148 109 Y CB -0.438 38.107 38.460 0.141 0.000 0.981 109 Y HN 0.315 nan 8.280 nan 0.000 0.507 110 R N 0.586 121.086 120.500 -0.000 0.000 2.083 110 R HA -0.239 4.065 4.340 -0.059 0.000 0.237 110 R C 2.430 178.607 176.300 -0.204 0.000 1.137 110 R CA 2.109 58.141 56.100 -0.115 0.000 0.951 110 R CB -0.497 29.803 30.300 0.001 0.000 0.851 110 R HN 0.624 nan 8.270 nan 0.000 0.434 111 E N -0.169 119.976 120.200 -0.090 0.000 2.072 111 E HA -0.203 4.112 4.350 -0.059 0.000 0.191 111 E C 1.836 178.373 176.600 -0.105 0.000 0.985 111 E CA 1.009 57.385 56.400 -0.041 0.000 0.801 111 E CB -0.122 29.625 29.700 0.078 0.000 0.750 111 E HN 0.288 nan 8.360 nan 0.000 0.452 112 L N 0.571 121.731 121.223 -0.105 0.000 2.187 112 L HA -0.133 4.172 4.340 -0.059 0.000 0.213 112 L C 2.116 178.881 176.870 -0.176 0.000 1.100 112 L CA 1.168 55.950 54.840 -0.098 0.000 0.765 112 L CB -0.221 41.810 42.059 -0.047 0.000 0.904 112 L HN 0.137 nan 8.230 nan 0.000 0.437 113 V N -1.566 118.160 119.914 -0.314 0.000 2.492 113 V HA -0.144 3.940 4.120 -0.059 0.000 0.241 113 V C 2.299 178.218 176.094 -0.292 0.000 1.041 113 V CA 1.031 63.142 62.300 -0.315 0.000 1.057 113 V CB -0.201 31.356 31.823 -0.444 0.000 0.711 113 V HN 0.269 nan 8.190 nan 0.000 0.468 114 L N -0.604 120.351 121.223 -0.446 0.000 1.994 114 L HA -0.203 4.102 4.340 -0.059 0.000 0.208 114 L C 2.520 179.093 176.870 -0.495 0.000 1.071 114 L CA 2.022 56.464 54.840 -0.664 0.000 0.745 114 L CB -0.547 40.669 42.059 -1.405 0.000 0.892 114 L HN 0.315 nan 8.230 nan 0.000 0.431 115 M N -0.218 119.180 119.600 -0.337 0.000 2.435 115 M HA -0.236 4.209 4.480 -0.059 0.000 0.262 115 M C 2.120 178.470 176.300 0.083 0.000 1.065 115 M CA 1.587 57.001 55.300 0.190 0.000 1.076 115 M CB 0.026 32.799 32.600 0.288 0.000 1.403 115 M HN 0.146 nan 8.290 nan 0.000 0.454 116 K N -0.875 119.510 120.400 -0.025 0.000 2.063 116 K HA -0.051 4.234 4.320 -0.059 0.000 0.204 116 K C 1.795 178.395 176.600 0.000 0.000 1.039 116 K CA 1.287 57.569 56.287 -0.009 0.000 0.957 116 K CB 0.081 32.556 32.500 -0.042 0.000 0.764 116 K HN 0.411 nan 8.250 nan 0.000 0.447 117 C N 0.688 119.967 119.300 -0.035 0.000 3.083 117 C HA 0.054 4.479 4.460 -0.059 0.000 0.291 117 C C 0.900 175.916 174.990 0.043 0.000 1.277 117 C CA -0.481 58.531 59.018 -0.009 0.000 1.748 117 C CB -0.427 27.288 27.740 -0.042 0.000 2.149 117 C HN 0.183 nan 8.230 nan 0.000 0.480 118 V N 4.266 124.208 119.914 0.047 0.000 2.625 118 V HA 0.089 4.173 4.120 -0.059 0.000 0.305 118 V C 0.055 176.286 176.094 0.229 0.000 1.055 118 V CA 0.896 63.294 62.300 0.163 0.000 1.209 118 V CB -0.720 31.218 31.823 0.192 0.000 0.877 118 V HN 0.787 nan 8.190 nan 0.000 0.489 119 N N 4.420 123.272 118.700 0.254 0.000 2.310 119 N HA 0.467 5.171 4.740 -0.059 0.000 0.292 119 N C -1.183 174.382 175.510 0.090 0.000 1.049 119 N CA -0.750 52.399 53.050 0.164 0.000 0.849 119 N CB 2.381 40.923 38.487 0.092 0.000 1.532 119 N HN 0.767 nan 8.380 nan 0.000 0.479 120 H N 0.055 119.064 119.070 -0.100 0.000 3.046 120 H HA 0.256 4.776 4.556 -0.060 0.000 0.361 120 H C 0.688 175.919 175.328 -0.162 0.000 1.235 120 H CA -0.636 55.242 56.048 -0.283 0.000 1.146 120 H CB 1.953 31.457 29.762 -0.430 0.000 1.859 120 H HN 0.602 nan 8.280 nan 0.000 0.548 121 K N 1.457 121.482 120.400 -0.624 0.000 2.147 121 K HA -0.085 4.199 4.320 -0.059 0.000 0.205 121 K C -0.041 176.496 176.600 -0.105 0.000 1.049 121 K CA 1.886 57.990 56.287 -0.306 0.000 0.936 121 K CB -0.065 32.226 32.500 -0.347 0.000 0.722 121 K HN 0.511 nan 8.250 nan 0.000 0.446 122 N N 0.600 119.368 118.700 0.114 0.000 2.320 122 N HA 0.263 4.968 4.740 -0.059 0.000 0.237 122 N C -0.991 174.527 175.510 0.014 0.000 1.129 122 N CA -0.172 52.919 53.050 0.068 0.000 0.854 122 N CB 0.498 39.014 38.487 0.049 0.000 1.083 122 N HN 0.115 nan 8.380 nan 0.000 0.504 123 I N 1.187 121.774 120.570 0.028 0.000 2.531 123 I HA 0.192 4.327 4.170 -0.059 0.000 0.283 123 I C -0.484 175.622 176.117 -0.018 0.000 1.083 123 I CA -1.092 60.193 61.300 -0.026 0.000 1.071 123 I CB 1.686 39.702 38.000 0.025 0.000 1.210 123 I HN -0.025 nan 8.210 nan 0.000 0.450 124 I N 4.899 125.436 120.570 -0.055 0.000 3.310 124 I HA -0.228 3.907 4.170 -0.059 0.000 0.345 124 I C 0.636 176.766 176.117 0.022 0.000 1.215 124 I CA 1.424 62.708 61.300 -0.027 0.000 1.472 124 I CB 0.326 38.299 38.000 -0.045 0.000 1.305 124 I HN 0.536 nan 8.210 nan 0.000 0.500 125 S N 6.764 122.480 115.700 0.026 0.000 2.585 125 S HA 0.493 4.927 4.470 -0.059 0.000 0.277 125 S C -0.572 174.060 174.600 0.054 0.000 1.241 125 S CA -0.723 57.506 58.200 0.048 0.000 1.041 125 S CB 1.085 64.303 63.200 0.030 0.000 0.987 125 S HN 0.537 nan 8.310 nan 0.000 0.512 126 L N 4.961 126.225 121.223 0.069 0.000 2.265 126 L HA 0.404 4.708 4.340 -0.059 0.000 0.288 126 L C 0.311 177.221 176.870 0.066 0.000 1.058 126 L CA 0.334 55.215 54.840 0.068 0.000 0.809 126 L CB 0.350 42.453 42.059 0.074 0.000 1.179 126 L HN 0.760 nan 8.230 nan 0.000 0.429 127 L N 3.712 124.978 121.223 0.072 0.000 2.298 127 L HA 0.331 4.636 4.340 -0.059 0.000 0.209 127 L C 0.215 177.155 176.870 0.117 0.000 1.084 127 L CA 0.171 55.062 54.840 0.086 0.000 0.816 127 L CB -0.058 42.056 42.059 0.092 0.000 0.967 127 L HN 0.780 nan 8.230 nan 0.000 0.460 128 N N -1.717 117.067 118.700 0.140 0.000 3.521 128 N HA 0.356 5.061 4.740 -0.059 0.000 0.228 128 N C -1.805 173.829 175.510 0.207 0.000 1.328 128 N CA -0.352 52.812 53.050 0.191 0.000 0.907 128 N CB 1.665 40.316 38.487 0.274 0.000 1.487 128 N HN -0.267 nan 8.380 nan 0.000 0.503 129 V N 2.362 122.409 119.914 0.222 0.000 2.686 129 V HA 0.820 4.905 4.120 -0.059 0.000 0.306 129 V C -1.003 175.271 176.094 0.300 0.000 1.065 129 V CA -0.585 61.817 62.300 0.171 0.000 0.894 129 V CB 1.021 32.900 31.823 0.094 0.000 1.004 129 V HN 0.667 nan 8.190 nan 0.000 0.424 130 F N 1.109 121.197 119.950 0.231 0.000 2.711 130 F HA 0.899 5.390 4.527 -0.059 0.000 0.313 130 F C -0.751 175.254 175.800 0.342 0.000 1.141 130 F CA -0.867 57.291 58.000 0.263 0.000 0.941 130 F CB 2.062 41.237 39.000 0.292 0.000 1.349 130 F HN 0.454 nan 8.300 nan 0.000 0.464 131 T N 1.574 116.520 114.554 0.653 0.000 3.071 131 T HA 0.447 4.761 4.350 -0.059 0.000 0.311 131 T C -2.450 172.451 174.700 0.336 0.000 1.042 131 T CA -1.620 60.792 62.100 0.520 0.000 1.028 131 T CB 1.887 71.070 68.868 0.525 0.000 1.068 131 T HN 0.591 nan 8.240 nan 0.000 0.451 132 P HA 0.036 nan 4.420 nan 0.000 0.234 132 P C 0.116 177.222 177.300 -0.323 0.000 1.167 132 P CA 0.358 62.996 63.100 -0.769 0.000 0.763 132 P CB 0.357 31.620 31.700 -0.728 0.000 0.835 133 Q N 0.031 119.842 119.800 0.018 0.000 2.260 133 Q HA 0.195 4.500 4.340 -0.059 0.000 0.242 133 Q C 1.272 177.365 176.000 0.155 0.000 0.932 133 Q CA 0.052 55.909 55.803 0.089 0.000 0.891 133 Q CB 0.830 29.674 28.738 0.177 0.000 1.222 133 Q HN -0.177 nan 8.270 nan 0.000 0.453 134 K N -0.147 120.324 120.400 0.118 0.000 2.354 134 K HA 0.161 4.446 4.320 -0.059 0.000 0.194 134 K C 0.073 176.766 176.600 0.155 0.000 1.038 134 K CA 0.385 56.757 56.287 0.142 0.000 1.052 134 K CB 0.510 33.069 32.500 0.099 0.000 0.861 134 K HN 0.843 nan 8.250 nan 0.000 0.535 135 T N -2.713 111.891 114.554 0.083 0.000 2.843 135 T HA 0.279 4.594 4.350 -0.059 0.000 0.302 135 T C 0.645 175.154 174.700 -0.319 0.000 1.232 135 T CA -0.869 61.229 62.100 -0.003 0.000 1.009 135 T CB 1.205 70.069 68.868 -0.006 0.000 1.254 135 T HN -0.134 nan 8.240 nan 0.000 0.504 136 L N 0.899 121.847 121.223 -0.460 0.000 2.127 136 L HA 0.066 4.371 4.340 -0.059 0.000 0.211 136 L C 2.183 178.867 176.870 -0.309 0.000 1.089 136 L CA 1.997 56.428 54.840 -0.680 0.000 0.757 136 L CB -1.180 40.680 42.059 -0.330 0.000 0.899 136 L HN 0.847 nan 8.230 nan 0.000 0.434 137 E N -0.190 119.908 120.200 -0.168 0.000 2.072 137 E HA -0.170 4.145 4.350 -0.059 0.000 0.191 137 E C 2.096 178.654 176.600 -0.071 0.000 0.985 137 E CA 1.610 57.952 56.400 -0.097 0.000 0.801 137 E CB -0.142 29.524 29.700 -0.056 0.000 0.750 137 E HN 0.619 nan 8.360 nan 0.000 0.452 138 E N -0.087 120.077 120.200 -0.059 0.000 2.230 138 E HA -0.035 4.280 4.350 -0.059 0.000 0.192 138 E C 0.033 176.635 176.600 0.003 0.000 0.987 138 E CA -0.328 56.060 56.400 -0.020 0.000 0.841 138 E CB -0.058 29.641 29.700 -0.002 0.000 0.783 138 E HN 0.118 nan 8.360 nan 0.000 0.481 139 F N 2.068 121.885 119.950 -0.221 0.000 2.517 139 F HA -0.231 4.261 4.527 -0.059 0.000 0.398 139 F C 1.053 176.865 175.800 0.020 0.000 1.005 139 F CA 0.987 58.873 58.000 -0.191 0.000 1.221 139 F CB 0.449 39.136 39.000 -0.521 0.000 0.936 139 F HN -0.102 nan 8.300 nan 0.000 0.557 140 Q N 2.136 121.635 119.800 -0.501 0.000 2.379 140 Q HA 0.193 4.497 4.340 -0.059 0.000 0.184 140 Q C -0.961 174.747 176.000 -0.488 0.000 0.663 140 Q CA 0.040 55.621 55.803 -0.371 0.000 0.870 140 Q CB 0.489 29.137 28.738 -0.150 0.000 1.238 140 Q HN 0.671 nan 8.270 nan 0.000 0.475 141 D N 0.187 120.408 120.400 -0.299 0.000 2.350 141 D HA 0.483 5.087 4.640 -0.059 0.000 0.238 141 D C -1.047 175.223 176.300 -0.050 0.000 0.989 141 D CA -0.472 53.370 54.000 -0.263 0.000 0.921 141 D CB 2.386 43.002 40.800 -0.306 0.000 1.297 141 D HN 0.064 nan 8.370 nan 0.000 0.490 142 V N 1.425 121.242 119.914 -0.161 0.000 2.531 142 V HA 0.271 4.356 4.120 -0.059 0.000 0.301 142 V C -1.254 174.632 176.094 -0.347 0.000 1.034 142 V CA -0.757 61.531 62.300 -0.019 0.000 0.865 142 V CB 1.250 33.137 31.823 0.107 0.000 0.995 142 V HN 0.393 nan 8.190 nan 0.000 0.424 143 Y N 4.651 124.692 120.300 -0.431 0.000 2.331 143 Y HA 0.623 5.138 4.550 -0.059 0.000 0.338 143 Y C 0.062 175.700 175.900 -0.436 0.000 0.992 143 Y CA -0.753 56.994 58.100 -0.588 0.000 1.121 143 Y CB 1.503 39.252 38.460 -1.185 0.000 1.184 143 Y HN 0.409 nan 8.280 nan 0.000 0.469 144 L N 4.675 125.822 121.223 -0.127 0.000 2.282 144 L HA 0.589 4.894 4.340 -0.059 0.000 0.288 144 L C -0.784 176.080 176.870 -0.011 0.000 1.033 144 L CA -1.015 53.796 54.840 -0.049 0.000 0.807 144 L CB 1.159 43.200 42.059 -0.029 0.000 1.209 144 L HN 0.310 nan 8.230 nan 0.000 0.423 145 V N 5.141 125.068 119.914 0.021 0.000 2.398 145 V HA 0.548 4.632 4.120 -0.059 0.000 0.286 145 V C 0.188 176.297 176.094 0.025 0.000 1.026 145 V CA -0.418 61.883 62.300 0.002 0.000 0.868 145 V CB 1.455 33.288 31.823 0.018 0.000 0.982 145 V HN 0.813 nan 8.190 nan 0.000 0.443 146 M N 2.416 122.021 119.600 0.008 0.000 2.664 146 M HA 0.684 5.129 4.480 -0.059 0.000 0.279 146 M C -0.479 175.830 176.300 0.016 0.000 1.275 146 M CA -0.919 54.394 55.300 0.022 0.000 0.829 146 M CB 2.209 34.822 32.600 0.021 0.000 1.727 146 M HN 0.673 nan 8.290 nan 0.000 0.459 147 E N 1.381 121.593 120.200 0.020 0.000 2.413 147 E HA 0.247 4.562 4.350 -0.059 0.000 0.263 147 E C -1.143 175.463 176.600 0.011 0.000 1.015 147 E CA -0.610 55.801 56.400 0.018 0.000 0.916 147 E CB 0.883 30.592 29.700 0.015 0.000 0.947 147 E HN 0.603 nan 8.360 nan 0.000 0.440 148 L N 4.232 125.465 121.223 0.017 0.000 2.313 148 L HA 0.187 4.492 4.340 -0.059 0.000 0.282 148 L C -0.539 176.335 176.870 0.006 0.000 1.092 148 L CA 0.051 54.899 54.840 0.013 0.000 0.831 148 L CB 0.736 42.810 42.059 0.026 0.000 1.159 148 L HN 0.651 nan 8.230 nan 0.000 0.442 149 M N 2.983 122.581 119.600 -0.004 0.000 2.494 149 M HA 0.276 4.720 4.480 -0.059 0.000 0.300 149 M C 0.704 176.998 176.300 -0.010 0.000 1.189 149 M CA -0.336 54.956 55.300 -0.012 0.000 0.982 149 M CB 1.073 33.658 32.600 -0.025 0.000 1.534 149 M HN 0.517 nan 8.290 nan 0.000 0.488 150 D N 0.381 120.773 120.400 -0.013 0.000 2.216 150 D HA 0.327 4.932 4.640 -0.059 0.000 0.208 150 D C 0.249 176.540 176.300 -0.016 0.000 0.960 150 D CA 0.777 54.771 54.000 -0.011 0.000 0.861 150 D CB 0.579 41.375 40.800 -0.008 0.000 0.985 150 D HN 0.601 nan 8.370 nan 0.000 0.493 151 A N -0.410 122.396 122.820 -0.023 0.000 2.511 151 A HA 0.468 4.753 4.320 -0.059 0.000 0.293 151 A C -1.238 176.323 177.584 -0.038 0.000 1.098 151 A CA -0.693 51.328 52.037 -0.027 0.000 0.643 151 A CB 0.670 19.657 19.000 -0.023 0.000 1.302 151 A HN -0.005 nan 8.150 nan 0.000 0.446 152 N N -0.819 117.859 118.700 -0.038 0.000 2.482 152 N HA 0.498 5.203 4.740 -0.059 0.000 0.279 152 N C 0.770 176.249 175.510 -0.052 0.000 1.182 152 N CA -0.665 52.355 53.050 -0.049 0.000 0.969 152 N CB 0.942 39.403 38.487 -0.043 0.000 1.201 152 N HN 0.534 nan 8.380 nan 0.000 0.523 153 L N 0.505 121.686 121.223 -0.070 0.000 2.465 153 L HA -0.087 4.218 4.340 -0.059 0.000 0.224 153 L C 1.620 178.459 176.870 -0.051 0.000 1.145 153 L CA 0.326 55.123 54.840 -0.072 0.000 0.834 153 L CB -0.192 41.803 42.059 -0.108 0.000 0.944 153 L HN 0.763 nan 8.230 nan 0.000 0.451 154 C N -0.324 118.950 119.300 -0.042 0.000 2.446 154 C HA -0.160 4.265 4.460 -0.059 0.000 0.277 154 C C 2.671 177.658 174.990 -0.005 0.000 1.275 154 C CA 0.572 59.580 59.018 -0.017 0.000 1.727 154 C CB -0.539 27.194 27.740 -0.011 0.000 2.010 154 C HN 0.537 nan 8.230 nan 0.000 0.486 155 Q N 0.038 119.830 119.800 -0.013 0.000 2.245 155 Q HA -0.038 4.267 4.340 -0.059 0.000 0.201 155 Q C 2.146 178.145 176.000 -0.001 0.000 0.955 155 Q CA 0.934 56.733 55.803 -0.008 0.000 0.870 155 Q CB -0.183 28.547 28.738 -0.013 0.000 0.945 155 Q HN 0.530 nan 8.270 nan 0.000 0.461 156 V N 0.190 120.101 119.914 -0.006 0.000 2.548 156 V HA -0.164 3.921 4.120 -0.059 0.000 0.249 156 V C 1.895 178.007 176.094 0.030 0.000 1.055 156 V CA 1.181 63.482 62.300 0.003 0.000 1.065 156 V CB -0.297 31.516 31.823 -0.016 0.000 0.681 156 V HN 0.372 nan 8.190 nan 0.000 0.462 157 I N -0.261 120.326 120.570 0.028 0.000 2.361 157 I HA -0.259 3.876 4.170 -0.059 0.000 0.251 157 I C 1.979 178.202 176.117 0.177 0.000 1.133 157 I CA 1.344 62.684 61.300 0.066 0.000 1.413 157 I CB -0.122 37.896 38.000 0.030 0.000 1.073 157 I HN 0.342 nan 8.210 nan 0.000 0.424 158 Q N 1.045 120.897 119.800 0.087 0.000 2.265 158 Q HA 0.136 4.440 4.340 -0.059 0.000 0.217 158 Q C -0.313 175.673 176.000 -0.023 0.000 0.916 158 Q CA 0.193 56.020 55.803 0.039 0.000 0.948 158 Q CB -0.018 28.721 28.738 0.002 0.000 1.020 158 Q HN 0.471 nan 8.270 nan 0.000 0.462 159 M N -2.959 116.659 119.600 0.030 0.000 2.413 159 M HA 0.460 4.905 4.480 -0.059 0.000 0.287 159 M C -1.370 174.981 176.300 0.084 0.000 1.186 159 M CA -0.880 54.407 55.300 -0.023 0.000 0.927 159 M CB 1.985 34.583 32.600 -0.004 0.000 1.715 159 M HN -0.221 nan 8.290 nan 0.000 0.478 160 E N 2.654 122.857 120.200 0.003 0.000 2.360 160 E HA 0.570 4.885 4.350 -0.059 0.000 0.269 160 E C -1.233 175.405 176.600 0.062 0.000 1.022 160 E CA -0.235 56.218 56.400 0.089 0.000 0.887 160 E CB 1.472 31.181 29.700 0.016 0.000 0.990 160 E HN 0.502 nan 8.360 nan 0.000 0.426 161 L N 2.590 123.848 121.223 0.059 0.000 2.371 161 L HA 0.281 4.586 4.340 -0.059 0.000 0.262 161 L C 0.078 176.948 176.870 -0.001 0.000 1.006 161 L CA -1.112 53.747 54.840 0.033 0.000 0.818 161 L CB 1.882 43.966 42.059 0.042 0.000 1.354 161 L HN 0.636 nan 8.230 nan 0.000 0.415 162 D N -0.647 119.765 120.400 0.020 0.000 2.371 162 D HA 0.011 4.616 4.640 -0.059 0.000 0.242 162 D C 0.527 176.853 176.300 0.043 0.000 1.218 162 D CA -0.334 53.678 54.000 0.019 0.000 0.945 162 D CB 0.937 41.786 40.800 0.082 0.000 1.137 162 D HN 0.494 nan 8.370 nan 0.000 0.464 163 H N -0.577 118.621 119.070 0.213 0.000 2.462 163 H HA -0.089 4.437 4.556 -0.051 0.000 0.292 163 H C 1.848 177.289 175.328 0.188 0.000 1.049 163 H CA 1.219 57.410 56.048 0.239 0.000 1.334 163 H CB 0.239 30.162 29.762 0.267 0.000 1.404 163 H HN 0.702 nan 8.280 nan 0.000 0.544 164 E N 1.619 122.012 120.200 0.321 0.000 2.031 164 E HA -0.173 4.142 4.350 -0.059 0.000 0.193 164 E C 2.115 178.934 176.600 0.365 0.000 0.994 164 E CA 0.945 57.563 56.400 0.363 0.000 0.800 164 E CB 0.149 30.004 29.700 0.258 0.000 0.752 164 E HN 0.354 nan 8.360 nan 0.000 0.447 165 R N -0.106 120.522 120.500 0.213 0.000 2.062 165 R HA -0.024 4.281 4.340 -0.059 0.000 0.229 165 R C 2.633 179.006 176.300 0.123 0.000 1.128 165 R CA 1.507 57.696 56.100 0.148 0.000 0.960 165 R CB -0.400 29.960 30.300 0.100 0.000 0.855 165 R HN 0.318 nan 8.270 nan 0.000 0.432 166 M N 1.082 120.760 119.600 0.130 0.000 2.082 166 M HA -0.210 4.234 4.480 -0.059 0.000 0.258 166 M C 2.274 178.654 176.300 0.133 0.000 1.069 166 M CA 2.293 57.669 55.300 0.125 0.000 1.102 166 M CB -0.107 32.599 32.600 0.177 0.000 1.336 166 M HN 0.201 nan 8.290 nan 0.000 0.404 167 S N -0.765 115.017 115.700 0.137 0.000 2.428 167 S HA -0.189 4.245 4.470 -0.059 0.000 0.230 167 S C 1.853 176.479 174.600 0.045 0.000 1.014 167 S CA 0.818 59.046 58.200 0.046 0.000 0.957 167 S CB -0.855 62.195 63.200 -0.251 0.000 0.784 167 S HN 0.697 nan 8.310 nan 0.000 0.499 168 Y N 2.427 122.546 120.300 -0.301 0.000 2.184 168 Y HA 0.141 4.654 4.550 -0.061 0.000 0.290 168 Y C 1.944 177.626 175.900 -0.363 0.000 1.129 168 Y CA 1.088 58.686 58.100 -0.836 0.000 1.144 168 Y CB -0.670 37.157 38.460 -1.055 0.000 0.995 168 Y HN 0.231 nan 8.280 nan 0.000 0.513 169 L N -0.905 120.141 121.223 -0.294 0.000 2.012 169 L HA -0.255 4.049 4.340 -0.059 0.000 0.210 169 L C 2.370 179.105 176.870 -0.224 0.000 1.073 169 L CA 1.014 55.670 54.840 -0.307 0.000 0.748 169 L CB -0.834 41.133 42.059 -0.153 0.000 0.891 169 L HN 0.240 nan 8.230 nan 0.000 0.431 170 L N -1.022 120.143 121.223 -0.097 0.000 2.131 170 L HA -0.245 4.060 4.340 -0.059 0.000 0.210 170 L C 2.396 179.250 176.870 -0.027 0.000 1.092 170 L CA 1.681 56.501 54.840 -0.033 0.000 0.759 170 L CB -0.938 41.166 42.059 0.076 0.000 0.903 170 L HN 0.231 nan 8.230 nan 0.000 0.435 171 Y N 0.241 120.455 120.300 -0.144 0.000 2.163 171 Y HA -0.259 4.256 4.550 -0.058 0.000 0.288 171 Y C 2.505 178.311 175.900 -0.156 0.000 1.136 171 Y CA 1.830 59.874 58.100 -0.094 0.000 1.147 171 Y CB -0.237 38.170 38.460 -0.089 0.000 0.987 171 Y HN 0.338 nan 8.280 nan 0.000 0.509 172 Q N -0.439 119.098 119.800 -0.439 0.000 2.119 172 Q HA -0.197 4.108 4.340 -0.059 0.000 0.201 172 Q C 2.449 178.238 176.000 -0.352 0.000 0.972 172 Q CA 1.719 57.237 55.803 -0.475 0.000 0.847 172 Q CB -0.249 28.208 28.738 -0.467 0.000 0.903 172 Q HN 0.566 nan 8.270 nan 0.000 0.433 173 M N 0.555 119.984 119.600 -0.285 0.000 2.117 173 M HA -0.179 4.266 4.480 -0.059 0.000 0.262 173 M C 1.816 177.976 176.300 -0.232 0.000 1.065 173 M CA 1.455 56.616 55.300 -0.232 0.000 1.114 173 M CB 0.085 32.574 32.600 -0.185 0.000 1.361 173 M HN 0.207 nan 8.290 nan 0.000 0.408 174 L N -1.334 119.755 121.223 -0.223 0.000 2.109 174 L HA -0.228 4.077 4.340 -0.059 0.000 0.207 174 L C 2.535 179.254 176.870 -0.251 0.000 1.086 174 L CA 0.741 55.464 54.840 -0.194 0.000 0.760 174 L CB -0.725 41.271 42.059 -0.106 0.000 0.910 174 L HN 0.436 nan 8.230 nan 0.000 0.437 175 C N 0.180 119.271 119.300 -0.348 0.000 2.413 175 C HA -0.130 4.295 4.460 -0.059 0.000 0.276 175 C C 2.951 177.719 174.990 -0.370 0.000 1.236 175 C CA 1.095 59.921 59.018 -0.320 0.000 1.735 175 C CB -1.423 26.131 27.740 -0.309 0.000 2.031 175 C HN 0.710 nan 8.230 nan 0.000 0.474 176 G N 0.512 109.099 108.800 -0.355 0.000 2.480 176 G HA2 -0.212 3.712 3.960 -0.059 0.000 0.216 176 G HA3 -0.212 3.712 3.960 -0.059 0.000 0.216 176 G C 1.429 176.146 174.900 -0.306 0.000 1.200 176 G CA 1.147 46.022 45.100 -0.375 0.000 0.782 176 G HN 0.549 nan 8.290 nan 0.000 0.554 177 I N 0.753 121.144 120.570 -0.298 0.000 2.208 177 I HA -0.199 3.935 4.170 -0.059 0.000 0.245 177 I C 2.660 178.489 176.117 -0.480 0.000 1.097 177 I CA 1.610 62.677 61.300 -0.388 0.000 1.363 177 I CB -0.202 37.561 38.000 -0.396 0.000 1.051 177 I HN 0.138 nan 8.210 nan 0.000 0.413 178 K N 0.955 121.165 120.400 -0.316 0.000 2.009 178 K HA -0.290 3.994 4.320 -0.059 0.000 0.210 178 K C 2.209 178.751 176.600 -0.096 0.000 1.049 178 K CA 1.967 58.149 56.287 -0.175 0.000 0.929 178 K CB -0.595 31.848 32.500 -0.096 0.000 0.714 178 K HN 0.324 nan 8.250 nan 0.000 0.440 179 H N -0.603 118.305 119.070 -0.271 0.000 2.352 179 H HA -0.077 4.443 4.556 -0.060 0.000 0.299 179 H C 1.640 176.925 175.328 -0.072 0.000 1.097 179 H CA 1.981 57.905 56.048 -0.207 0.000 1.311 179 H CB -0.245 29.223 29.762 -0.489 0.000 1.377 179 H HN 0.155 nan 8.280 nan 0.000 0.504 180 L N 0.026 121.222 121.223 -0.046 0.000 1.994 180 L HA -0.203 4.101 4.340 -0.059 0.000 0.208 180 L C 2.301 179.239 176.870 0.114 0.000 1.071 180 L CA 2.106 56.971 54.840 0.042 0.000 0.745 180 L CB -1.062 41.039 42.059 0.070 0.000 0.892 180 L HN 0.507 nan 8.230 nan 0.000 0.431 181 H N -1.709 117.367 119.070 0.009 0.000 2.352 181 H HA -0.146 4.374 4.556 -0.060 0.000 0.299 181 H C 2.353 177.679 175.328 -0.004 0.000 1.097 181 H CA 1.210 57.273 56.048 0.025 0.000 1.311 181 H CB 0.037 29.821 29.762 0.038 0.000 1.377 181 H HN 0.466 nan 8.280 nan 0.000 0.504 182 S N 0.808 116.561 115.700 0.088 0.000 2.419 182 S HA -0.072 4.363 4.470 -0.059 0.000 0.233 182 S C 2.087 176.664 174.600 -0.038 0.000 1.016 182 S CA 0.697 58.905 58.200 0.013 0.000 0.974 182 S CB -0.092 63.094 63.200 -0.024 0.000 0.786 182 S HN 0.414 nan 8.310 nan 0.000 0.492 183 A N 0.609 123.379 122.820 -0.083 0.000 2.276 183 A HA 0.568 4.852 4.320 -0.059 0.000 0.212 183 A C 1.586 179.168 177.584 -0.003 0.000 1.230 183 A CA 0.366 52.356 52.037 -0.079 0.000 0.844 183 A CB -1.362 17.562 19.000 -0.127 0.000 0.860 183 A HN 1.572 nan 8.150 nan 0.000 0.486 184 G N -0.666 108.153 108.800 0.031 0.000 2.176 184 G HA2 -0.230 3.695 3.960 -0.059 0.000 0.252 184 G HA3 -0.230 3.695 3.960 -0.059 0.000 0.252 184 G C -0.070 174.875 174.900 0.075 0.000 1.024 184 G CA 0.523 45.651 45.100 0.046 0.000 0.755 184 G HN 0.539 nan 8.290 nan 0.000 0.507 185 I N 0.098 120.739 120.570 0.118 0.000 2.465 185 I HA 0.543 4.678 4.170 -0.059 0.000 0.291 185 I C 0.192 176.457 176.117 0.247 0.000 1.014 185 I CA -1.030 60.365 61.300 0.160 0.000 1.093 185 I CB 1.885 39.990 38.000 0.175 0.000 1.267 185 I HN -0.046 nan 8.210 nan 0.000 0.431 186 I N 5.683 126.379 120.570 0.210 0.000 2.495 186 I HA 0.177 4.312 4.170 -0.059 0.000 0.277 186 I C 1.263 177.492 176.117 0.186 0.000 1.045 186 I CA -0.467 60.967 61.300 0.222 0.000 1.135 186 I CB 0.943 39.020 38.000 0.128 0.000 1.241 186 I HN 0.722 nan 8.210 nan 0.000 0.469 187 H N 6.263 125.413 119.070 0.133 0.000 2.261 187 H HA -0.213 4.308 4.556 -0.058 0.000 0.290 187 H C 1.159 176.498 175.328 0.020 0.000 1.081 187 H CA 2.562 58.655 56.048 0.075 0.000 1.196 187 H CB 0.346 30.139 29.762 0.052 0.000 1.350 187 H HN 0.563 nan 8.280 nan 0.000 0.498 188 R N -0.668 119.957 120.500 0.209 0.000 3.994 188 R HA -0.201 4.104 4.340 -0.059 0.000 0.403 188 R C -0.443 175.952 176.300 0.158 0.000 1.126 188 R CA 1.133 57.273 56.100 0.068 0.000 1.143 188 R CB -1.212 28.994 30.300 -0.156 0.000 1.695 188 R HN 0.422 nan 8.270 nan 0.000 0.555 189 D N -0.142 120.463 120.400 0.341 0.000 2.940 189 D HA 0.209 4.813 4.640 -0.059 0.000 0.366 189 D C -0.595 175.876 176.300 0.284 0.000 1.446 189 D CA -0.232 53.945 54.000 0.294 0.000 0.780 189 D CB 0.430 41.350 40.800 0.199 0.000 1.206 189 D HN 0.115 nan 8.370 nan 0.000 0.454 190 L N 1.733 123.018 121.223 0.103 0.000 2.410 190 L HA 0.344 4.648 4.340 -0.059 0.000 0.273 190 L C 0.441 177.244 176.870 -0.110 0.000 1.152 190 L CA 0.308 55.053 54.840 -0.158 0.000 0.855 190 L CB 0.591 42.496 42.059 -0.257 0.000 1.129 190 L HN 0.113 nan 8.230 nan 0.000 0.463 191 K N 1.916 122.179 120.400 -0.228 0.000 2.575 191 K HA 0.423 4.708 4.320 -0.059 0.000 0.279 191 K C -2.740 173.619 176.600 -0.401 0.000 0.969 191 K CA -1.721 54.276 56.287 -0.483 0.000 0.868 191 K CB 1.454 33.785 32.500 -0.281 0.000 1.457 191 K HN -0.053 nan 8.250 nan 0.000 0.426 192 P HA -0.289 nan 4.420 nan 0.000 0.217 192 P C 1.148 178.351 177.300 -0.162 0.000 1.151 192 P CA 2.021 64.957 63.100 -0.273 0.000 0.849 192 P CB 0.071 31.637 31.700 -0.222 0.000 0.787 193 S N -2.408 113.214 115.700 -0.130 0.000 2.489 193 S HA -0.008 4.427 4.470 -0.059 0.000 0.228 193 S C 1.505 176.062 174.600 -0.072 0.000 0.995 193 S CA 0.667 58.822 58.200 -0.075 0.000 0.934 193 S CB -0.862 62.314 63.200 -0.040 0.000 0.771 193 S HN 0.079 nan 8.310 nan 0.000 0.522 194 N N 0.946 119.592 118.700 -0.089 0.000 2.280 194 N HA 0.382 5.086 4.740 -0.059 0.000 0.192 194 N C -0.524 174.924 175.510 -0.104 0.000 1.109 194 N CA 0.145 53.153 53.050 -0.069 0.000 0.855 194 N CB 0.295 38.767 38.487 -0.026 0.000 0.974 194 N HN 0.499 nan 8.380 nan 0.000 0.482 195 I N 1.155 121.650 120.570 -0.125 0.000 2.418 195 I HA 0.280 4.415 4.170 -0.059 0.000 0.287 195 I C -0.264 175.786 176.117 -0.110 0.000 1.008 195 I CA -1.085 60.132 61.300 -0.137 0.000 1.104 195 I CB 1.820 39.719 38.000 -0.169 0.000 1.264 195 I HN -0.277 nan 8.210 nan 0.000 0.438 196 V N 5.131 124.985 119.914 -0.100 0.000 2.881 196 V HA 0.888 4.972 4.120 -0.059 0.000 0.316 196 V C -0.153 175.892 176.094 -0.082 0.000 1.070 196 V CA -0.625 61.628 62.300 -0.079 0.000 0.976 196 V CB 1.739 33.524 31.823 -0.063 0.000 1.038 196 V HN 0.567 nan 8.190 nan 0.000 0.446 197 V N -0.363 119.511 119.914 -0.065 0.000 3.182 197 V HA 0.760 4.844 4.120 -0.059 0.000 0.308 197 V C -0.657 175.413 176.094 -0.039 0.000 1.240 197 V CA -0.928 61.335 62.300 -0.062 0.000 1.063 197 V CB 2.011 33.795 31.823 -0.066 0.000 1.076 197 V HN 1.040 nan 8.190 nan 0.000 0.446 198 K N -0.108 120.274 120.400 -0.029 0.000 2.316 198 K HA 0.576 4.861 4.320 -0.059 0.000 0.234 198 K C 1.028 177.626 176.600 -0.003 0.000 1.054 198 K CA -0.328 55.952 56.287 -0.013 0.000 0.879 198 K CB 1.989 34.486 32.500 -0.006 0.000 1.252 198 K HN 0.709 nan 8.250 nan 0.000 0.471 199 S N 1.424 117.125 115.700 0.003 0.000 2.419 199 S HA -0.144 4.291 4.470 -0.059 0.000 0.233 199 S C 0.939 175.549 174.600 0.016 0.000 1.016 199 S CA 1.682 59.887 58.200 0.008 0.000 0.974 199 S CB -0.269 62.935 63.200 0.007 0.000 0.786 199 S HN 0.679 nan 8.310 nan 0.000 0.492 200 D N -0.274 120.139 120.400 0.022 0.000 2.325 200 D HA 0.125 4.730 4.640 -0.059 0.000 0.234 200 D C 0.468 176.809 176.300 0.070 0.000 1.122 200 D CA -0.225 53.797 54.000 0.036 0.000 0.850 200 D CB -0.908 39.913 40.800 0.034 0.000 0.921 200 D HN 0.260 nan 8.370 nan 0.000 0.513 201 C N 0.151 119.486 119.300 0.059 0.000 4.593 201 C HA -0.179 4.246 4.460 -0.059 0.000 0.263 201 C C 0.875 175.886 174.990 0.035 0.000 1.378 201 C CA 0.897 59.964 59.018 0.081 0.000 1.666 201 C CB -2.952 24.902 27.740 0.190 0.000 1.603 201 C HN 0.714 nan 8.230 nan 0.000 0.704 202 T N -0.764 113.800 114.554 0.016 0.000 2.919 202 T HA 0.491 4.805 4.350 -0.059 0.000 0.302 202 T C -0.476 174.150 174.700 -0.123 0.000 1.031 202 T CA -0.254 61.811 62.100 -0.059 0.000 1.127 202 T CB 1.791 70.648 68.868 -0.019 0.000 0.952 202 T HN 0.697 nan 8.240 nan 0.000 0.540 203 L N 1.739 122.845 121.223 -0.196 0.000 2.370 203 L HA 0.750 5.054 4.340 -0.059 0.000 0.266 203 L C -0.922 175.855 176.870 -0.154 0.000 1.002 203 L CA -0.917 53.814 54.840 -0.182 0.000 0.818 203 L CB 1.745 43.659 42.059 -0.241 0.000 1.325 203 L HN 0.800 nan 8.230 nan 0.000 0.418 204 K N 5.001 125.323 120.400 -0.130 0.000 2.527 204 K HA 0.492 4.777 4.320 -0.059 0.000 0.260 204 K C -1.481 175.039 176.600 -0.133 0.000 0.937 204 K CA -0.722 55.495 56.287 -0.116 0.000 0.826 204 K CB 2.744 35.193 32.500 -0.084 0.000 1.359 204 K HN 0.468 nan 8.250 nan 0.000 0.434 205 I N 3.220 123.698 120.570 -0.152 0.000 2.440 205 I HA 0.108 4.242 4.170 -0.059 0.000 0.294 205 I C 1.309 177.313 176.117 -0.188 0.000 0.995 205 I CA -0.349 60.842 61.300 -0.181 0.000 1.306 205 I CB 0.856 38.726 38.000 -0.218 0.000 1.407 205 I HN 0.484 nan 8.210 nan 0.000 0.501 206 L N 3.306 124.435 121.223 -0.155 0.000 2.051 206 L HA 0.006 4.311 4.340 -0.059 0.000 0.202 206 L C 0.842 177.576 176.870 -0.227 0.000 1.097 206 L CA 0.624 55.378 54.840 -0.143 0.000 0.762 206 L CB -0.356 41.657 42.059 -0.077 0.000 0.913 206 L HN 0.700 nan 8.230 nan 0.000 0.447 207 D N -1.002 119.314 120.400 -0.139 0.000 2.478 207 D HA 0.054 4.658 4.640 -0.059 0.000 0.269 207 D C -0.209 175.880 176.300 -0.352 0.000 1.232 207 D CA -0.266 53.649 54.000 -0.142 0.000 1.059 207 D CB 0.805 41.595 40.800 -0.016 0.000 1.104 207 D HN 0.033 nan 8.370 nan 0.000 0.566 208 F N -1.042 118.820 119.950 -0.146 0.000 2.735 208 F HA 0.462 4.954 4.527 -0.059 0.000 0.304 208 F C 1.403 176.866 175.800 -0.562 0.000 1.119 208 F CA 0.160 58.023 58.000 -0.228 0.000 1.280 208 F CB 0.542 39.495 39.000 -0.079 0.000 0.994 208 F HN 0.754 nan 8.300 nan 0.000 0.520 209 G N 0.707 108.977 108.800 -0.882 0.000 2.750 209 G HA2 -0.246 3.679 3.960 -0.059 0.000 0.228 209 G HA3 -0.246 3.679 3.960 -0.059 0.000 0.228 209 G C -0.285 174.506 174.900 -0.182 0.000 1.367 209 G CA -0.758 43.949 45.100 -0.656 0.000 0.871 209 G HN 0.218 nan 8.290 nan 0.000 0.560 210 L N 0.126 121.296 121.223 -0.088 0.000 2.476 210 L HA 0.617 4.922 4.340 -0.059 0.000 0.255 210 L C 1.383 178.261 176.870 0.014 0.000 1.218 210 L CA -0.193 54.638 54.840 -0.015 0.000 0.819 210 L CB 0.031 42.093 42.059 0.005 0.000 1.119 210 L HN 1.238 nan 8.230 nan 0.000 0.485 218 F N 4.062 123.986 119.950 -0.043 0.000 2.412 218 F HA 0.777 5.268 4.527 -0.059 0.000 0.348 218 F C -0.324 175.429 175.800 -0.078 0.000 1.102 218 F CA 0.047 58.017 58.000 -0.051 0.000 1.196 218 F CB 0.695 39.673 39.000 -0.037 0.000 1.144 218 F HN 0.136 nan 8.300 nan 0.000 0.541 219 M N 6.562 125.569 119.600 -0.989 0.000 2.550 219 M HA 0.267 4.712 4.480 -0.059 0.000 0.292 219 M C -0.055 175.642 176.300 -1.006 0.000 1.221 219 M CA -0.960 53.794 55.300 -0.910 0.000 0.873 219 M CB 2.361 34.653 32.600 -0.513 0.000 1.727 219 M HN 0.687 nan 8.290 nan 0.000 0.459 220 M N 1.043 120.235 119.600 -0.680 0.000 2.628 220 M HA 0.033 4.478 4.480 -0.059 0.000 0.232 220 M C 0.558 176.711 176.300 -0.245 0.000 1.128 220 M CA 0.403 55.472 55.300 -0.385 0.000 1.040 220 M CB -0.266 32.202 32.600 -0.221 0.000 1.608 220 M HN 0.673 nan 8.290 nan 0.000 0.507 221 T N -1.595 112.805 114.554 -0.257 0.000 2.829 221 T HA 0.131 4.445 4.350 -0.059 0.000 0.293 221 T C -1.676 172.931 174.700 -0.155 0.000 0.970 221 T CA -1.164 60.838 62.100 -0.163 0.000 1.168 221 T CB 0.273 69.070 68.868 -0.118 0.000 0.911 221 T HN 0.186 nan 8.240 nan 0.000 0.535 222 P HA 0.068 nan 4.420 nan 0.000 0.230 222 P C -0.565 176.533 177.300 -0.336 0.000 1.158 222 P CA 0.592 63.502 63.100 -0.316 0.000 0.769 222 P CB 0.026 31.446 31.700 -0.467 0.000 0.807 223 Y N -0.999 119.283 120.300 -0.029 0.000 2.341 223 Y HA 0.265 4.780 4.550 -0.059 0.000 0.337 223 Y C 0.736 176.618 175.900 -0.029 0.000 1.014 223 Y CA -1.843 56.244 58.100 -0.021 0.000 1.111 223 Y CB 0.786 39.239 38.460 -0.013 0.000 1.194 223 Y HN -0.382 nan 8.280 nan 0.000 0.462 224 V N 3.619 123.633 119.914 0.167 0.000 3.133 224 V HA 0.343 4.428 4.120 -0.059 0.000 0.305 224 V C 0.038 176.147 176.094 0.026 0.000 1.084 224 V CA -0.870 61.463 62.300 0.056 0.000 1.089 224 V CB 0.981 32.819 31.823 0.026 0.000 1.073 224 V HN 0.485 nan 8.190 nan 0.000 0.477 225 V N 0.805 120.707 119.914 -0.020 0.000 2.612 225 V HA 0.330 4.414 4.120 -0.059 0.000 0.301 225 V C 0.380 176.418 176.094 -0.093 0.000 1.046 225 V CA -0.584 61.698 62.300 -0.030 0.000 0.946 225 V CB 1.532 33.347 31.823 -0.014 0.000 1.003 225 V HN 0.969 nan 8.190 nan 0.000 0.459 226 T N 4.041 118.544 114.554 -0.086 0.000 2.916 226 T HA 0.222 4.536 4.350 -0.059 0.000 0.303 226 T C 1.028 175.630 174.700 -0.164 0.000 1.025 226 T CA -0.002 61.977 62.100 -0.202 0.000 1.142 226 T CB 0.264 69.126 68.868 -0.010 0.000 0.947 226 T HN 0.880 nan 8.240 nan 0.000 0.544 227 R N 0.903 121.180 120.500 -0.371 0.000 2.531 227 R HA 0.163 4.468 4.340 -0.059 0.000 0.316 227 R C 0.623 176.965 176.300 0.071 0.000 0.955 227 R CA -0.169 55.891 56.100 -0.066 0.000 1.120 227 R CB -0.160 30.073 30.300 -0.111 0.000 1.361 227 R HN 0.466 nan 8.270 nan 0.000 0.534 228 Y N 0.662 121.003 120.300 0.069 0.000 2.274 228 Y HA -0.100 4.415 4.550 -0.059 0.000 0.290 228 Y C 0.972 176.764 175.900 -0.180 0.000 1.145 228 Y CA 0.643 58.662 58.100 -0.134 0.000 1.203 228 Y CB -0.598 37.577 38.460 -0.474 0.000 0.984 228 Y HN 0.065 nan 8.280 nan 0.000 0.533 229 Y N -0.275 120.262 120.300 0.395 0.000 2.493 229 Y HA 0.239 4.753 4.550 -0.060 0.000 0.275 229 Y C 0.673 176.842 175.900 0.448 0.000 1.183 229 Y CA -0.863 57.465 58.100 0.380 0.000 1.258 229 Y CB -0.235 38.360 38.460 0.225 0.000 1.108 229 Y HN -0.187 nan 8.280 nan 0.000 0.521 230 R N 1.227 122.014 120.500 0.478 0.000 2.438 230 R HA 0.514 4.819 4.340 -0.059 0.000 0.287 230 R C 0.305 176.744 176.300 0.231 0.000 1.077 230 R CA -0.314 55.992 56.100 0.344 0.000 1.034 230 R CB 0.770 31.223 30.300 0.255 0.000 0.993 230 R HN 0.200 nan 8.270 nan 0.000 0.459 231 A N 4.844 127.695 122.820 0.052 0.000 2.386 231 A HA 0.195 4.479 4.320 -0.059 0.000 0.248 231 A C -1.539 175.774 177.584 -0.451 0.000 1.082 231 A CA -1.303 50.470 52.037 -0.441 0.000 0.789 231 A CB 0.113 19.034 19.000 -0.132 0.000 1.025 231 A HN 0.507 nan 8.150 nan 0.000 0.490 232 P HA -0.225 nan 4.420 nan 0.000 0.218 232 P C 0.881 178.089 177.300 -0.153 0.000 1.154 232 P CA 1.980 64.898 63.100 -0.303 0.000 0.872 232 P CB 0.130 31.670 31.700 -0.267 0.000 0.790 233 E N -0.829 119.318 120.200 -0.089 0.000 2.058 233 E HA -0.147 4.168 4.350 -0.059 0.000 0.194 233 E C 2.038 178.601 176.600 -0.063 0.000 0.997 233 E CA 1.159 57.551 56.400 -0.014 0.000 0.801 233 E CB -1.404 28.341 29.700 0.074 0.000 0.746 233 E HN 0.034 nan 8.360 nan 0.000 0.450 234 V N 1.045 120.907 119.914 -0.087 0.000 2.237 234 V HA -0.268 3.816 4.120 -0.059 0.000 0.245 234 V C 2.224 178.174 176.094 -0.241 0.000 1.046 234 V CA 1.906 64.143 62.300 -0.105 0.000 1.007 234 V CB -0.522 31.253 31.823 -0.079 0.000 0.638 234 V HN 0.263 nan 8.190 nan 0.000 0.445 235 I N -0.434 119.915 120.570 -0.368 0.000 2.381 235 I HA -0.262 3.872 4.170 -0.059 0.000 0.255 235 I C 1.609 177.412 176.117 -0.522 0.000 1.140 235 I CA 1.678 62.556 61.300 -0.704 0.000 1.404 235 I CB -0.183 37.524 38.000 -0.489 0.000 1.075 235 I HN 0.284 nan 8.210 nan 0.000 0.433 236 L N -0.031 120.991 121.223 -0.334 0.000 3.014 236 L HA 0.354 4.659 4.340 -0.059 0.000 0.263 236 L C 1.023 177.786 176.870 -0.179 0.000 1.207 236 L CA -0.298 54.378 54.840 -0.274 0.000 1.017 236 L CB 0.302 42.166 42.059 -0.326 0.000 1.360 236 L HN 0.243 nan 8.230 nan 0.000 0.560 237 G N 1.631 110.350 108.800 -0.136 0.000 2.306 237 G HA2 -0.301 3.623 3.960 -0.059 0.000 0.274 237 G HA3 -0.301 3.623 3.960 -0.059 0.000 0.274 237 G C 0.397 175.258 174.900 -0.065 0.000 0.890 237 G CA 0.578 45.639 45.100 -0.065 0.000 1.298 237 G HN 0.485 nan 8.290 nan 0.000 0.445 238 M N 0.581 120.149 119.600 -0.053 0.000 2.405 238 M HA 0.412 4.856 4.480 -0.059 0.000 0.292 238 M C 1.202 177.477 176.300 -0.042 0.000 1.111 238 M CA 0.481 55.736 55.300 -0.075 0.000 0.979 238 M CB 0.579 33.110 32.600 -0.115 0.000 1.426 238 M HN 1.448 nan 8.290 nan 0.000 0.509 239 G N 1.452 110.248 108.800 -0.006 0.000 2.716 239 G HA2 -0.180 3.745 3.960 -0.059 0.000 0.686 239 G HA3 -0.180 3.745 3.960 -0.059 0.000 0.686 239 G C -1.204 173.711 174.900 0.025 0.000 1.337 239 G CA -0.509 44.551 45.100 -0.066 0.000 0.829 239 G HN 0.553 nan 8.290 nan 0.000 0.599 240 Y N -1.373 118.922 120.300 -0.009 0.000 2.829 240 Y HA 0.914 5.428 4.550 -0.060 0.000 0.322 240 Y C -0.171 175.728 175.900 -0.002 0.000 1.357 240 Y CA -0.669 57.433 58.100 0.003 0.000 1.081 240 Y CB 1.099 39.565 38.460 0.010 0.000 1.339 240 Y HN 1.137 nan 8.280 nan 0.000 0.469 241 K N -1.333 119.257 120.400 0.317 0.000 2.428 241 K HA 0.385 4.669 4.320 -0.059 0.000 0.279 241 K C -0.100 176.580 176.600 0.133 0.000 1.041 241 K CA -0.622 55.763 56.287 0.163 0.000 0.887 241 K CB 1.428 33.963 32.500 0.058 0.000 1.535 241 K HN 0.524 nan 8.250 nan 0.000 0.417 242 E N 1.524 121.699 120.200 -0.042 0.000 2.095 242 E HA -0.301 4.014 4.350 -0.059 0.000 0.212 242 E C 1.226 177.810 176.600 -0.028 0.000 1.044 242 E CA 2.348 58.566 56.400 -0.304 0.000 0.857 242 E CB -0.828 28.742 29.700 -0.218 0.000 0.764 242 E HN 0.838 nan 8.360 nan 0.000 0.462 243 N N 1.842 120.605 118.700 0.106 0.000 2.666 243 N HA -0.096 4.608 4.740 -0.059 0.000 0.194 243 N C 1.483 177.116 175.510 0.204 0.000 1.220 243 N CA 0.515 53.675 53.050 0.183 0.000 0.928 243 N CB -0.144 38.438 38.487 0.158 0.000 0.997 243 N HN 0.092 nan 8.380 nan 0.000 0.447 244 V N 0.410 120.433 119.914 0.182 0.000 2.667 244 V HA -0.121 3.964 4.120 -0.059 0.000 0.252 244 V C 1.150 177.374 176.094 0.218 0.000 1.065 244 V CA 1.616 64.020 62.300 0.173 0.000 1.083 244 V CB -0.325 31.544 31.823 0.078 0.000 0.692 244 V HN 0.152 nan 8.190 nan 0.000 0.468 245 D N -0.208 120.332 120.400 0.234 0.000 2.289 245 D HA 0.003 4.607 4.640 -0.059 0.000 0.207 245 D C 2.034 178.453 176.300 0.199 0.000 0.966 245 D CA 0.559 54.689 54.000 0.217 0.000 0.868 245 D CB 0.100 41.032 40.800 0.220 0.000 0.943 245 D HN 0.351 nan 8.370 nan 0.000 0.514 246 I N 0.603 121.307 120.570 0.223 0.000 2.361 246 I HA -0.212 3.923 4.170 -0.059 0.000 0.251 246 I C 2.215 178.462 176.117 0.217 0.000 1.133 246 I CA 0.730 62.139 61.300 0.181 0.000 1.413 246 I CB -0.712 37.396 38.000 0.180 0.000 1.073 246 I HN 0.288 nan 8.210 nan 0.000 0.424 247 W N 1.651 123.026 121.300 0.124 0.000 2.381 247 W HA -0.193 4.432 4.660 -0.059 0.000 0.301 247 W C 2.470 179.100 176.519 0.184 0.000 1.205 247 W CA 1.524 58.964 57.345 0.158 0.000 1.285 247 W CB -0.204 29.354 29.460 0.164 0.000 1.133 247 W HN 0.073 nan 8.180 nan 0.000 0.521 248 S N 1.044 116.953 115.700 0.348 0.000 2.353 248 S HA -0.214 4.221 4.470 -0.059 0.000 0.222 248 S C 1.897 176.548 174.600 0.086 0.000 1.035 248 S CA 1.914 60.268 58.200 0.258 0.000 1.025 248 S CB -0.970 62.360 63.200 0.217 0.000 0.902 248 S HN 0.113 nan 8.310 nan 0.000 0.440 249 V N 1.880 121.815 119.914 0.035 0.000 2.278 249 V HA -0.254 3.830 4.120 -0.059 0.000 0.251 249 V C 2.647 178.710 176.094 -0.051 0.000 1.062 249 V CA 2.136 64.420 62.300 -0.025 0.000 1.038 249 V CB -1.625 30.185 31.823 -0.022 0.000 0.646 249 V HN 0.621 nan 8.190 nan 0.000 0.447 250 G N -1.547 107.206 108.800 -0.078 0.000 2.442 250 G HA2 -0.288 3.637 3.960 -0.059 0.000 0.219 250 G HA3 -0.288 3.637 3.960 -0.059 0.000 0.219 250 G C 1.691 176.488 174.900 -0.171 0.000 1.141 250 G CA 1.328 46.343 45.100 -0.142 0.000 0.763 250 G HN 0.559 nan 8.290 nan 0.000 0.554 251 C N 0.178 119.365 119.300 -0.189 0.000 2.435 251 C HA 0.135 4.560 4.460 -0.059 0.000 0.279 251 C C 2.800 177.800 174.990 0.016 0.000 1.321 251 C CA 0.253 59.194 59.018 -0.129 0.000 1.752 251 C CB -0.841 26.922 27.740 0.038 0.000 1.959 251 C HN 0.469 nan 8.230 nan 0.000 0.500 252 I N 0.259 120.851 120.570 0.036 0.000 2.333 252 I HA -0.202 3.932 4.170 -0.059 0.000 0.246 252 I C 2.636 178.712 176.117 -0.068 0.000 1.106 252 I CA 1.337 62.631 61.300 -0.009 0.000 1.411 252 I CB -0.479 37.465 38.000 -0.092 0.000 1.082 252 I HN 0.356 nan 8.210 nan 0.000 0.420 253 M N 0.917 120.462 119.600 -0.090 0.000 2.159 253 M HA -0.127 4.317 4.480 -0.059 0.000 0.263 253 M C 2.160 178.346 176.300 -0.191 0.000 1.063 253 M CA 2.191 57.422 55.300 -0.115 0.000 1.110 253 M CB -0.426 32.110 32.600 -0.107 0.000 1.374 253 M HN 0.250 nan 8.290 nan 0.000 0.411 254 G N -0.143 108.533 108.800 -0.206 0.000 2.418 254 G HA2 -0.266 3.658 3.960 -0.059 0.000 0.217 254 G HA3 -0.266 3.658 3.960 -0.059 0.000 0.217 254 G C 1.301 176.098 174.900 -0.171 0.000 1.158 254 G CA 1.039 45.981 45.100 -0.264 0.000 0.771 254 G HN 0.643 nan 8.290 nan 0.000 0.545 255 E N -0.311 119.816 120.200 -0.123 0.000 2.204 255 E HA -0.025 4.290 4.350 -0.059 0.000 0.195 255 E C 2.445 178.920 176.600 -0.208 0.000 0.990 255 E CA 0.513 56.846 56.400 -0.111 0.000 0.821 255 E CB -0.144 29.547 29.700 -0.014 0.000 0.750 255 E HN 0.452 nan 8.360 nan 0.000 0.477 256 M N -0.407 119.062 119.600 -0.219 0.000 2.557 256 M HA -0.083 4.361 4.480 -0.059 0.000 0.259 256 M C 1.695 177.682 176.300 -0.523 0.000 1.086 256 M CA 0.444 55.577 55.300 -0.279 0.000 1.096 256 M CB 0.474 32.986 32.600 -0.146 0.000 1.424 256 M HN 0.062 nan 8.290 nan 0.000 0.488 257 V N -0.508 119.112 119.914 -0.489 0.000 2.490 257 V HA -0.064 4.020 4.120 -0.059 0.000 0.238 257 V C 2.155 177.917 176.094 -0.553 0.000 1.056 257 V CA 1.228 63.188 62.300 -0.566 0.000 1.075 257 V CB -0.380 31.102 31.823 -0.568 0.000 0.746 257 V HN 0.389 nan 8.190 nan 0.000 0.479 258 R N -1.189 119.139 120.500 -0.287 0.000 2.276 258 R HA -0.075 4.230 4.340 -0.059 0.000 0.203 258 R C 0.633 176.903 176.300 -0.050 0.000 1.017 258 R CA 0.462 56.502 56.100 -0.099 0.000 1.010 258 R CB -0.064 30.251 30.300 0.024 0.000 0.900 258 R HN 0.663 nan 8.270 nan 0.000 0.469 259 H N -1.044 117.988 119.070 -0.063 0.000 2.899 259 H HA -0.163 4.358 4.556 -0.058 0.000 0.282 259 H C -0.884 174.413 175.328 -0.051 0.000 1.198 259 H CA 1.407 57.422 56.048 -0.055 0.000 1.140 259 H CB -1.364 28.363 29.762 -0.058 0.000 1.317 259 H HN 0.315 nan 8.280 nan 0.000 0.375 260 K N -0.032 120.366 120.400 -0.003 0.000 2.546 260 K HA 0.449 4.734 4.320 -0.059 0.000 0.264 260 K C 0.132 176.674 176.600 -0.096 0.000 0.937 260 K CA -0.861 55.402 56.287 -0.040 0.000 0.833 260 K CB 2.331 34.800 32.500 -0.052 0.000 1.378 260 K HN -0.037 nan 8.250 nan 0.000 0.432 261 I N 4.193 124.685 120.570 -0.130 0.000 2.752 261 I HA -0.179 3.955 4.170 -0.059 0.000 0.286 261 I C 1.160 177.088 176.117 -0.315 0.000 1.180 261 I CA -0.011 61.155 61.300 -0.223 0.000 1.404 261 I CB 0.163 37.950 38.000 -0.355 0.000 1.389 261 I HN 0.501 nan 8.210 nan 0.000 0.549 262 L N 7.938 128.900 121.223 -0.435 0.000 1.989 262 L HA -0.149 4.156 4.340 -0.059 0.000 0.211 262 L C 0.636 177.085 176.870 -0.702 0.000 1.071 262 L CA 2.006 56.413 54.840 -0.723 0.000 0.749 262 L CB -0.534 40.785 42.059 -1.234 0.000 0.890 262 L HN 0.436 nan 8.230 nan 0.000 0.431 263 F N 0.283 120.167 119.950 -0.110 0.000 2.449 263 F HA 0.410 4.901 4.527 -0.060 0.000 0.344 263 F C -2.097 173.654 175.800 -0.081 0.000 1.180 263 F CA -3.369 54.603 58.000 -0.046 0.000 1.209 263 F CB -0.476 38.578 39.000 0.091 0.000 1.440 263 F HN -0.039 nan 8.300 nan 0.000 0.526 264 P HA 0.603 nan 4.420 nan 0.000 0.276 264 P C -0.043 177.296 177.300 0.065 0.000 1.261 264 P CA -0.176 62.738 63.100 -0.309 0.000 0.800 264 P CB 2.203 33.675 31.700 -0.380 0.000 1.066 265 G N -0.079 108.848 108.800 0.211 0.000 2.402 265 G HA2 0.133 4.058 3.960 -0.059 0.000 0.301 265 G HA3 0.133 4.058 3.960 -0.059 0.000 0.301 265 G C 0.274 175.328 174.900 0.258 0.000 1.615 265 G CA -0.686 44.558 45.100 0.239 0.000 0.889 265 G HN 0.328 nan 8.290 nan 0.000 0.647 266 R N -0.392 120.200 120.500 0.155 0.000 2.115 266 R HA 0.175 4.480 4.340 -0.059 0.000 0.226 266 R C 0.370 176.699 176.300 0.049 0.000 1.100 266 R CA 1.357 57.519 56.100 0.103 0.000 0.980 266 R CB 0.195 30.541 30.300 0.076 0.000 0.875 266 R HN 0.547 nan 8.270 nan 0.000 0.445 267 D N -3.279 117.157 120.400 0.060 0.000 2.643 267 D HA 0.080 4.685 4.640 -0.059 0.000 0.283 267 D C -0.179 176.179 176.300 0.096 0.000 1.242 267 D CA -0.728 53.263 54.000 -0.014 0.000 0.863 267 D CB 0.450 41.253 40.800 0.006 0.000 1.382 267 D HN -0.226 nan 8.370 nan 0.000 0.444 268 Y N 0.532 120.889 120.300 0.095 0.000 2.465 268 Y HA -0.045 4.470 4.550 -0.059 0.000 0.289 268 Y C 1.846 177.856 175.900 0.183 0.000 1.150 268 Y CA 0.454 58.629 58.100 0.124 0.000 1.293 268 Y CB -0.322 38.176 38.460 0.064 0.000 0.977 268 Y HN 0.356 nan 8.280 nan 0.000 0.556 269 I N 0.044 120.792 120.570 0.295 0.000 2.162 269 I HA -0.230 3.905 4.170 -0.059 0.000 0.238 269 I C 1.584 177.894 176.117 0.321 0.000 1.076 269 I CA 1.488 62.971 61.300 0.305 0.000 1.353 269 I CB -1.273 36.845 38.000 0.197 0.000 1.063 269 I HN 0.152 nan 8.210 nan 0.000 0.408 270 D N 0.253 120.796 120.400 0.238 0.000 2.263 270 D HA -0.182 4.422 4.640 -0.059 0.000 0.208 270 D C 2.153 178.591 176.300 0.231 0.000 0.971 270 D CA 0.544 54.666 54.000 0.203 0.000 0.867 270 D CB -0.159 40.734 40.800 0.155 0.000 0.929 270 D HN 0.283 nan 8.370 nan 0.000 0.492 271 Q N -0.519 119.460 119.800 0.299 0.000 2.079 271 Q HA -0.123 4.181 4.340 -0.059 0.000 0.200 271 Q C 1.788 177.986 176.000 0.330 0.000 0.974 271 Q CA 0.877 56.885 55.803 0.342 0.000 0.840 271 Q CB -0.316 28.687 28.738 0.443 0.000 0.898 271 Q HN 0.572 nan 8.270 nan 0.000 0.430 272 W N 1.368 122.759 121.300 0.152 0.000 2.388 272 W HA -0.171 4.453 4.660 -0.059 0.000 0.294 272 W C 1.309 177.856 176.519 0.047 0.000 1.212 272 W CA 0.878 58.270 57.345 0.079 0.000 1.271 272 W CB 0.016 29.555 29.460 0.133 0.000 1.126 272 W HN 0.209 nan 8.180 nan 0.000 0.535 273 N N 0.942 119.709 118.700 0.112 0.000 2.043 273 N HA -0.196 4.508 4.740 -0.059 0.000 0.193 273 N C 1.603 177.029 175.510 -0.139 0.000 1.037 273 N CA 1.554 54.592 53.050 -0.019 0.000 0.851 273 N CB -0.788 37.767 38.487 0.113 0.000 1.027 273 N HN 0.063 nan 8.380 nan 0.000 0.422 274 K N 0.969 121.344 120.400 -0.042 0.000 2.160 274 K HA -0.067 4.218 4.320 -0.059 0.000 0.206 274 K C 2.034 178.543 176.600 -0.153 0.000 1.047 274 K CA 0.534 56.804 56.287 -0.027 0.000 0.930 274 K CB -0.499 32.078 32.500 0.129 0.000 0.720 274 K HN 0.106 nan 8.250 nan 0.000 0.450 275 V N 1.934 121.615 119.914 -0.389 0.000 2.488 275 V HA -0.158 3.927 4.120 -0.059 0.000 0.246 275 V C 2.227 177.949 176.094 -0.619 0.000 1.046 275 V CA 1.429 63.302 62.300 -0.712 0.000 1.053 275 V CB -0.499 30.851 31.823 -0.789 0.000 0.679 275 V HN 0.318 nan 8.190 nan 0.000 0.458 276 I N -2.096 118.054 120.570 -0.699 0.000 3.059 276 I HA -0.001 4.134 4.170 -0.059 0.000 0.270 276 I C 2.094 177.955 176.117 -0.426 0.000 1.238 276 I CA 1.237 62.215 61.300 -0.536 0.000 1.478 276 I CB -0.433 37.268 38.000 -0.498 0.000 1.097 276 I HN 0.243 nan 8.210 nan 0.000 0.455 277 E N 1.285 121.170 120.200 -0.525 0.000 2.072 277 E HA -0.185 4.130 4.350 -0.059 0.000 0.190 277 E C 2.159 178.466 176.600 -0.488 0.000 0.982 277 E CA 1.360 57.304 56.400 -0.759 0.000 0.803 277 E CB 0.030 29.399 29.700 -0.551 0.000 0.755 277 E HN 0.649 nan 8.360 nan 0.000 0.453 278 Q N -0.338 119.273 119.800 -0.315 0.000 2.259 278 Q HA 0.087 4.392 4.340 -0.059 0.000 0.201 278 Q C 2.058 177.910 176.000 -0.248 0.000 0.938 278 Q CA 0.522 56.175 55.803 -0.251 0.000 0.872 278 Q CB 0.438 29.089 28.738 -0.145 0.000 0.971 278 Q HN 0.234 nan 8.270 nan 0.000 0.494 279 L N -0.670 120.427 121.223 -0.210 0.000 2.463 279 L HA 0.256 4.561 4.340 -0.059 0.000 0.219 279 L C 0.703 177.499 176.870 -0.122 0.000 1.088 279 L CA 0.321 55.076 54.840 -0.142 0.000 0.849 279 L CB 0.022 42.044 42.059 -0.061 0.000 1.012 279 L HN 0.280 nan 8.230 nan 0.000 0.468 280 G N 0.515 109.212 108.800 -0.170 0.000 2.705 280 G HA2 -0.204 3.721 3.960 -0.059 0.000 0.686 280 G HA3 -0.204 3.721 3.960 -0.059 0.000 0.686 280 G C -0.149 174.698 174.900 -0.088 0.000 1.285 280 G CA -0.672 44.374 45.100 -0.089 0.000 0.800 280 G HN -0.025 nan 8.290 nan 0.000 0.611 281 T N 4.504 119.052 114.554 -0.011 0.000 2.891 281 T HA 0.344 4.658 4.350 -0.059 0.000 0.296 281 T C -0.759 173.950 174.700 0.016 0.000 1.025 281 T CA 0.808 62.913 62.100 0.008 0.000 1.149 281 T CB 0.506 69.409 68.868 0.059 0.000 1.007 281 T HN 0.723 nan 8.240 nan 0.000 0.528 282 P HA 0.134 nan 4.420 nan 0.000 0.271 282 P C 0.337 177.701 177.300 0.105 0.000 1.233 282 P CA -0.641 62.472 63.100 0.022 0.000 0.789 282 P CB 0.262 31.948 31.700 -0.023 0.000 0.951 283 C N -0.194 119.165 119.300 0.098 0.000 2.676 283 C HA 0.196 4.621 4.460 -0.059 0.000 0.416 283 C C -1.014 174.073 174.990 0.161 0.000 1.299 283 C CA -1.255 57.831 59.018 0.113 0.000 2.048 283 C CB -0.757 27.040 27.740 0.095 0.000 2.713 283 C HN 0.405 nan 8.230 nan 0.000 0.624 284 P HA -0.168 nan 4.420 nan 0.000 0.217 284 P C 1.418 178.778 177.300 0.100 0.000 1.148 284 P CA 1.732 64.891 63.100 0.098 0.000 0.834 284 P CB -0.030 31.707 31.700 0.062 0.000 0.783 285 E N -2.199 118.067 120.200 0.110 0.000 2.338 285 E HA -0.163 4.152 4.350 -0.059 0.000 0.197 285 E C 1.530 178.209 176.600 0.131 0.000 1.007 285 E CA 0.347 56.806 56.400 0.097 0.000 0.849 285 E CB -0.475 29.280 29.700 0.092 0.000 0.774 285 E HN 0.156 nan 8.360 nan 0.000 0.506 286 F N 0.118 120.087 119.950 0.032 0.000 2.187 286 F HA -0.024 4.468 4.527 -0.058 0.000 0.295 286 F C 1.744 177.554 175.800 0.016 0.000 1.091 286 F CA 1.014 59.034 58.000 0.032 0.000 1.308 286 F CB -0.046 38.989 39.000 0.059 0.000 1.030 286 F HN 0.033 nan 8.300 nan 0.000 0.487 287 M N 0.405 119.979 119.600 -0.045 0.000 2.279 287 M HA -0.144 4.301 4.480 -0.059 0.000 0.264 287 M C 1.634 177.839 176.300 -0.158 0.000 1.062 287 M CA 1.286 56.500 55.300 -0.143 0.000 1.099 287 M CB -0.492 32.103 32.600 -0.009 0.000 1.394 287 M HN -0.209 nan 8.290 nan 0.000 0.426 288 K N -0.084 120.257 120.400 -0.098 0.000 2.515 288 K HA -0.019 4.266 4.320 -0.059 0.000 0.196 288 K C 1.215 177.744 176.600 -0.118 0.000 1.038 288 K CA 0.824 57.062 56.287 -0.081 0.000 0.967 288 K CB -0.016 32.462 32.500 -0.037 0.000 0.780 288 K HN 0.089 nan 8.250 nan 0.000 0.483 289 K N -0.277 120.003 120.400 -0.200 0.000 2.358 289 K HA 0.219 4.504 4.320 -0.059 0.000 0.197 289 K C 0.082 176.522 176.600 -0.266 0.000 1.025 289 K CA 0.030 56.189 56.287 -0.213 0.000 1.104 289 K CB 0.497 32.862 32.500 -0.224 0.000 0.855 289 K HN 0.098 nan 8.250 nan 0.000 0.531 290 L N 2.137 123.181 121.223 -0.298 0.000 2.312 290 L HA 0.201 4.506 4.340 -0.059 0.000 0.281 290 L C 0.639 177.412 176.870 -0.162 0.000 1.070 290 L CA -0.453 54.226 54.840 -0.268 0.000 0.805 290 L CB 1.057 42.936 42.059 -0.300 0.000 1.174 290 L HN 0.036 nan 8.230 nan 0.000 0.434 291 Q N 4.499 124.219 119.800 -0.134 0.000 2.394 291 Q HA -0.070 4.235 4.340 -0.059 0.000 0.303 291 Q C -1.304 174.650 176.000 -0.076 0.000 1.117 291 Q CA -0.887 54.861 55.803 -0.092 0.000 0.966 291 Q CB 0.388 29.078 28.738 -0.080 0.000 1.275 291 Q HN 0.410 nan 8.270 nan 0.000 0.429 292 P HA -0.175 nan 4.420 nan 0.000 0.219 292 P C 0.652 177.934 177.300 -0.030 0.000 1.146 292 P CA 1.457 64.532 63.100 -0.042 0.000 0.808 292 P CB 0.268 31.947 31.700 -0.034 0.000 0.779 293 T N -0.356 114.179 114.554 -0.032 0.000 2.894 293 T HA -0.003 4.312 4.350 -0.059 0.000 0.258 293 T C 2.013 176.709 174.700 -0.007 0.000 1.043 293 T CA 0.810 62.898 62.100 -0.020 0.000 1.141 293 T CB -0.719 68.131 68.868 -0.029 0.000 0.873 293 T HN -0.107 nan 8.240 nan 0.000 0.449 294 V N 1.657 121.552 119.914 -0.031 0.000 2.453 294 V HA -0.084 4.001 4.120 -0.059 0.000 0.247 294 V C 2.638 178.726 176.094 -0.009 0.000 1.048 294 V CA 1.419 63.706 62.300 -0.021 0.000 1.049 294 V CB -0.592 31.177 31.823 -0.089 0.000 0.672 294 V HN 0.341 nan 8.190 nan 0.000 0.457 295 R N 0.712 121.181 120.500 -0.053 0.000 2.083 295 R HA -0.260 4.045 4.340 -0.059 0.000 0.237 295 R C 2.230 178.517 176.300 -0.021 0.000 1.137 295 R CA 2.375 58.439 56.100 -0.060 0.000 0.951 295 R CB -0.503 29.757 30.300 -0.067 0.000 0.851 295 R HN 0.621 nan 8.270 nan 0.000 0.434 296 N N -0.093 118.609 118.700 0.004 0.000 2.011 296 N HA -0.309 4.396 4.740 -0.059 0.000 0.199 296 N C 1.785 177.322 175.510 0.045 0.000 1.047 296 N CA 2.228 55.292 53.050 0.023 0.000 0.863 296 N CB -0.654 37.854 38.487 0.034 0.000 1.056 296 N HN 0.369 nan 8.380 nan 0.000 0.427 297 Y N 0.398 120.679 120.300 -0.032 0.000 2.151 297 Y HA -0.188 4.326 4.550 -0.059 0.000 0.284 297 Y C 2.045 177.948 175.900 0.005 0.000 1.166 297 Y CA 1.750 59.838 58.100 -0.020 0.000 1.163 297 Y CB -0.664 37.767 38.460 -0.047 0.000 0.974 297 Y HN 0.042 nan 8.280 nan 0.000 0.511 298 V N 0.847 120.562 119.914 -0.331 0.000 2.283 298 V HA -0.249 3.836 4.120 -0.059 0.000 0.243 298 V C 2.219 178.252 176.094 -0.101 0.000 1.039 298 V CA 2.281 64.397 62.300 -0.308 0.000 1.016 298 V CB -0.615 31.121 31.823 -0.146 0.000 0.650 298 V HN 0.411 nan 8.190 nan 0.000 0.449 299 E N 0.370 120.541 120.200 -0.048 0.000 2.153 299 E HA -0.162 4.153 4.350 -0.059 0.000 0.194 299 E C 1.482 178.065 176.600 -0.029 0.000 0.988 299 E CA 0.966 57.360 56.400 -0.011 0.000 0.811 299 E CB -0.212 29.487 29.700 -0.002 0.000 0.746 299 E HN 0.554 nan 8.360 nan 0.000 0.466 300 N N 1.168 119.840 118.700 -0.047 0.000 2.434 300 N HA 0.004 4.709 4.740 -0.059 0.000 0.196 300 N C 0.065 175.542 175.510 -0.055 0.000 1.183 300 N CA 0.251 53.281 53.050 -0.034 0.000 0.849 300 N CB 0.236 38.721 38.487 -0.004 0.000 0.992 300 N HN -0.056 nan 8.380 nan 0.000 0.460 301 R N 1.586 122.035 120.500 -0.086 0.000 2.457 301 R HA 0.278 4.582 4.340 -0.059 0.000 0.284 301 R C -2.147 174.105 176.300 -0.080 0.000 1.024 301 R CA -1.860 54.192 56.100 -0.080 0.000 1.025 301 R CB 0.327 30.580 30.300 -0.078 0.000 1.063 301 R HN 0.003 nan 8.270 nan 0.000 0.493 302 P HA -0.043 nan 4.420 nan 0.000 0.257 302 P C -0.889 176.200 177.300 -0.351 0.000 1.189 302 P CA 0.371 63.334 63.100 -0.230 0.000 0.780 302 P CB 0.282 31.818 31.700 -0.274 0.000 0.772 303 K N 2.813 123.065 120.400 -0.247 0.000 2.397 303 K HA 0.120 4.404 4.320 -0.059 0.000 0.265 303 K C -0.169 176.233 176.600 -0.330 0.000 0.982 303 K CA 0.606 56.780 56.287 -0.188 0.000 0.931 303 K CB 0.137 32.584 32.500 -0.088 0.000 0.943 303 K HN 0.400 nan 8.250 nan 0.000 0.501 304 Y N -1.282 118.990 120.300 -0.045 0.000 2.644 304 Y HA 0.443 4.958 4.550 -0.059 0.000 0.338 304 Y C -0.332 175.537 175.900 -0.050 0.000 1.119 304 Y CA -0.996 57.070 58.100 -0.057 0.000 1.060 304 Y CB 1.842 40.248 38.460 -0.089 0.000 1.294 304 Y HN 0.640 nan 8.280 nan 0.000 0.472 305 A N 0.165 123.094 122.820 0.181 0.000 2.306 305 A HA 0.701 4.985 4.320 -0.059 0.000 0.330 305 A C -0.042 177.550 177.584 0.014 0.000 1.146 305 A CA -0.268 51.810 52.037 0.068 0.000 0.827 305 A CB 0.376 19.406 19.000 0.050 0.000 1.178 305 A HN 0.929 nan 8.150 nan 0.000 0.490 306 G N 1.315 110.112 108.800 -0.005 0.000 2.356 306 G HA2 0.499 4.424 3.960 -0.059 0.000 0.300 306 G HA3 0.499 4.424 3.960 -0.059 0.000 0.300 306 G C -0.117 174.744 174.900 -0.066 0.000 1.107 306 G CA -0.505 44.570 45.100 -0.042 0.000 0.960 306 G HN 0.662 nan 8.290 nan 0.000 0.418 307 L N 3.156 124.301 121.223 -0.130 0.000 2.513 307 L HA 0.122 4.427 4.340 -0.059 0.000 0.272 307 L C 1.571 178.338 176.870 -0.171 0.000 1.187 307 L CA -0.523 54.227 54.840 -0.150 0.000 0.895 307 L CB -0.043 41.891 42.059 -0.208 0.000 1.147 307 L HN 0.655 nan 8.230 nan 0.000 0.483 308 T N -0.869 113.634 114.554 -0.085 0.000 2.788 308 T HA -0.032 4.283 4.350 -0.059 0.000 0.333 308 T C 1.007 175.651 174.700 -0.094 0.000 1.090 308 T CA -0.047 62.048 62.100 -0.009 0.000 1.094 308 T CB 0.490 69.382 68.868 0.039 0.000 0.999 308 T HN 0.314 nan 8.240 nan 0.000 0.549 309 F N 1.930 121.886 119.950 0.010 0.000 2.206 309 F HA 0.122 4.617 4.527 -0.053 0.000 0.298 309 F C -0.089 175.757 175.800 0.076 0.000 1.090 309 F CA 0.395 58.425 58.000 0.049 0.000 1.323 309 F CB -1.375 37.700 39.000 0.125 0.000 1.028 309 F HN 0.528 nan 8.300 nan 0.000 0.492 310 P HA -0.183 nan 4.420 nan 0.000 0.221 310 P C 1.308 178.657 177.300 0.081 0.000 1.145 310 P CA 1.414 64.610 63.100 0.160 0.000 0.795 310 P CB 0.068 31.835 31.700 0.112 0.000 0.775 311 K N 0.052 120.447 120.400 -0.009 0.000 2.005 311 K HA 0.053 4.338 4.320 -0.059 0.000 0.206 311 K C 2.381 178.876 176.600 -0.174 0.000 1.044 311 K CA 0.789 57.029 56.287 -0.078 0.000 0.942 311 K CB -1.057 31.379 32.500 -0.108 0.000 0.727 311 K HN 0.217 nan 8.250 nan 0.000 0.439 312 L N -0.146 120.866 121.223 -0.352 0.000 2.127 312 L HA -0.136 4.168 4.340 -0.059 0.000 0.211 312 L C 0.278 176.676 176.870 -0.786 0.000 1.089 312 L CA 1.004 55.432 54.840 -0.686 0.000 0.757 312 L CB -0.081 41.322 42.059 -1.093 0.000 0.899 312 L HN 0.003 nan 8.230 nan 0.000 0.434 313 F N -0.569 119.388 119.950 0.011 0.000 2.686 313 F HA 0.365 4.856 4.527 -0.059 0.000 0.365 313 F C -1.893 174.012 175.800 0.176 0.000 1.196 313 F CA -3.055 55.001 58.000 0.094 0.000 1.198 313 F CB -0.001 39.158 39.000 0.265 0.000 1.454 313 F HN -0.195 nan 8.300 nan 0.000 0.539 314 P HA 0.074 nan 4.420 nan 0.000 0.300 314 P C -0.117 177.347 177.300 0.273 0.000 1.294 314 P CA 0.239 63.446 63.100 0.179 0.000 0.757 314 P CB 1.398 33.146 31.700 0.079 0.000 1.377 315 D N -1.825 118.698 120.400 0.206 0.000 2.366 315 D HA -0.056 4.548 4.640 -0.059 0.000 0.205 315 D C 1.908 178.308 176.300 0.167 0.000 1.022 315 D CA 0.600 54.751 54.000 0.252 0.000 0.868 315 D CB -0.361 40.544 40.800 0.175 0.000 0.953 315 D HN 0.252 nan 8.370 nan 0.000 0.514 316 S N 0.064 115.817 115.700 0.089 0.000 2.500 316 S HA -0.063 4.372 4.470 -0.059 0.000 0.239 316 S C 1.670 176.268 174.600 -0.004 0.000 0.989 316 S CA 0.579 58.804 58.200 0.043 0.000 0.951 316 S CB -0.291 62.923 63.200 0.024 0.000 0.759 316 S HN 0.259 nan 8.310 nan 0.000 0.523 317 L N -1.212 119.963 121.223 -0.080 0.000 2.463 317 L HA 0.426 4.730 4.340 -0.059 0.000 0.219 317 L C -0.211 176.420 176.870 -0.398 0.000 1.088 317 L CA 0.053 54.728 54.840 -0.275 0.000 0.849 317 L CB 0.041 41.817 42.059 -0.471 0.000 1.012 317 L HN 0.208 nan 8.230 nan 0.000 0.468 318 F N 0.788 120.781 119.950 0.072 0.000 2.480 318 F HA 0.444 4.942 4.527 -0.049 0.000 0.329 318 F C -2.018 173.843 175.800 0.101 0.000 1.091 318 F CA -3.119 54.932 58.000 0.086 0.000 0.972 318 F CB 0.516 39.600 39.000 0.140 0.000 1.150 318 F HN -0.262 nan 8.300 nan 0.000 0.467 319 P HA 0.319 nan 4.420 nan 0.000 0.276 319 P C -0.882 176.575 177.300 0.262 0.000 1.235 319 P CA -0.211 63.023 63.100 0.222 0.000 0.772 319 P CB 1.454 33.252 31.700 0.164 0.000 0.871 320 A N 2.852 125.779 122.820 0.178 0.000 3.106 320 A HA 0.167 4.452 4.320 -0.059 0.000 0.227 320 A C 0.770 178.417 177.584 0.105 0.000 0.920 320 A CA -0.466 51.657 52.037 0.144 0.000 1.088 320 A CB -0.170 18.906 19.000 0.128 0.000 1.233 320 A HN 0.553 nan 8.150 nan 0.000 0.503 321 D N 0.174 120.637 120.400 0.105 0.000 2.339 321 D HA 0.048 4.653 4.640 -0.059 0.000 0.217 321 D C 0.543 176.887 176.300 0.074 0.000 1.050 321 D CA 0.960 55.007 54.000 0.077 0.000 0.856 321 D CB 0.224 41.065 40.800 0.068 0.000 0.922 321 D HN 0.470 nan 8.370 nan 0.000 0.518 322 S N -1.052 114.704 115.700 0.092 0.000 2.607 322 S HA 0.310 4.744 4.470 -0.059 0.000 0.273 322 S C 0.362 175.016 174.600 0.091 0.000 1.148 322 S CA -0.710 57.542 58.200 0.088 0.000 0.833 322 S CB 2.486 65.747 63.200 0.102 0.000 1.130 322 S HN -0.203 nan 8.310 nan 0.000 0.470 323 E N 0.341 120.587 120.200 0.077 0.000 2.204 323 E HA -0.122 4.193 4.350 -0.059 0.000 0.194 323 E C 1.637 178.273 176.600 0.059 0.000 0.989 323 E CA 1.512 57.944 56.400 0.055 0.000 0.824 323 E CB -0.268 29.456 29.700 0.040 0.000 0.756 323 E HN 0.729 nan 8.360 nan 0.000 0.477 324 H N -0.005 119.069 119.070 0.008 0.000 2.326 324 H HA -0.017 4.506 4.556 -0.054 0.000 0.301 324 H C 1.301 176.630 175.328 0.002 0.000 1.081 324 H CA 1.563 57.610 56.048 -0.001 0.000 1.334 324 H CB 0.250 30.017 29.762 0.008 0.000 1.385 324 H HN 0.110 nan 8.280 nan 0.000 0.504 325 N N 0.926 119.743 118.700 0.195 0.000 2.270 325 N HA -0.081 4.624 4.740 -0.059 0.000 0.181 325 N C 1.990 177.525 175.510 0.041 0.000 1.016 325 N CA 0.621 53.783 53.050 0.187 0.000 0.870 325 N CB -0.139 38.536 38.487 0.314 0.000 0.979 325 N HN 0.390 nan 8.380 nan 0.000 0.431 326 K N 0.359 120.778 120.400 0.032 0.000 2.032 326 K HA -0.112 4.173 4.320 -0.059 0.000 0.209 326 K C 1.867 178.415 176.600 -0.086 0.000 1.048 326 K CA 0.854 57.141 56.287 0.000 0.000 0.927 326 K CB -0.280 32.227 32.500 0.013 0.000 0.712 326 K HN 0.036 nan 8.250 nan 0.000 0.441 327 L N 1.776 122.924 121.223 -0.124 0.000 1.994 327 L HA -0.179 4.125 4.340 -0.059 0.000 0.208 327 L C 1.857 178.580 176.870 -0.244 0.000 1.071 327 L CA 1.873 56.614 54.840 -0.165 0.000 0.745 327 L CB -0.344 41.615 42.059 -0.166 0.000 0.892 327 L HN -0.030 nan 8.230 nan 0.000 0.431 328 K N 0.089 120.268 120.400 -0.367 0.000 2.160 328 K HA -0.147 4.138 4.320 -0.059 0.000 0.206 328 K C 2.072 178.320 176.600 -0.586 0.000 1.047 328 K CA 1.407 57.402 56.287 -0.488 0.000 0.930 328 K CB -0.822 31.189 32.500 -0.815 0.000 0.720 328 K HN 0.542 nan 8.250 nan 0.000 0.450 329 A N 1.442 123.976 122.820 -0.476 0.000 1.877 329 A HA -0.179 4.106 4.320 -0.059 0.000 0.216 329 A C 2.375 179.633 177.584 -0.543 0.000 1.186 329 A CA 2.441 54.186 52.037 -0.487 0.000 0.620 329 A CB -0.727 18.160 19.000 -0.188 0.000 0.822 329 A HN 0.457 nan 8.150 nan 0.000 0.443 330 S N -0.363 115.148 115.700 -0.314 0.000 2.399 330 S HA -0.241 4.194 4.470 -0.059 0.000 0.231 330 S C 1.916 176.373 174.600 -0.238 0.000 1.022 330 S CA 1.461 59.522 58.200 -0.232 0.000 0.983 330 S CB -0.540 62.581 63.200 -0.132 0.000 0.803 330 S HN 0.691 nan 8.310 nan 0.000 0.480 331 Q N 1.097 120.753 119.800 -0.241 0.000 2.083 331 Q HA 0.138 4.443 4.340 -0.059 0.000 0.198 331 Q C 2.653 178.410 176.000 -0.405 0.000 0.969 331 Q CA 1.239 56.959 55.803 -0.139 0.000 0.838 331 Q CB -0.492 28.261 28.738 0.025 0.000 0.900 331 Q HN 0.755 nan 8.270 nan 0.000 0.436 332 A N 1.512 123.836 122.820 -0.825 0.000 1.902 332 A HA -0.194 4.090 4.320 -0.059 0.000 0.217 332 A C 2.058 179.219 177.584 -0.705 0.000 1.181 332 A CA 1.398 52.694 52.037 -1.236 0.000 0.623 332 A CB -0.478 17.857 19.000 -1.108 0.000 0.818 332 A HN 0.198 nan 8.150 nan 0.000 0.443 333 R N -0.485 119.656 120.500 -0.600 0.000 2.148 333 R HA -0.164 4.140 4.340 -0.059 0.000 0.227 333 R C 1.696 177.876 176.300 -0.199 0.000 1.103 333 R CA 1.689 57.609 56.100 -0.300 0.000 0.983 333 R CB -0.300 29.882 30.300 -0.197 0.000 0.874 333 R HN 0.583 nan 8.270 nan 0.000 0.451 334 D N 0.138 120.407 120.400 -0.218 0.000 2.097 334 D HA -0.180 4.424 4.640 -0.059 0.000 0.197 334 D C 1.887 178.070 176.300 -0.194 0.000 0.984 334 D CA 0.845 54.766 54.000 -0.133 0.000 0.826 334 D CB -0.001 40.803 40.800 0.008 0.000 0.973 334 D HN 0.166 nan 8.370 nan 0.000 0.460 335 L N 0.273 121.286 121.223 -0.350 0.000 2.042 335 L HA -0.100 4.204 4.340 -0.059 0.000 0.210 335 L C 2.214 178.888 176.870 -0.326 0.000 1.076 335 L CA 1.429 55.958 54.840 -0.519 0.000 0.749 335 L CB -0.562 41.023 42.059 -0.791 0.000 0.893 335 L HN 0.199 nan 8.230 nan 0.000 0.432 336 L N -0.658 120.382 121.223 -0.305 0.000 2.013 336 L HA -0.285 4.020 4.340 -0.059 0.000 0.212 336 L C 2.606 179.266 176.870 -0.349 0.000 1.073 336 L CA 1.856 56.575 54.840 -0.201 0.000 0.753 336 L CB -0.667 41.345 42.059 -0.078 0.000 0.890 336 L HN 0.575 nan 8.230 nan 0.000 0.432 337 S N -1.412 113.822 115.700 -0.778 0.000 2.555 337 S HA -0.111 4.323 4.470 -0.059 0.000 0.230 337 S C 1.687 175.948 174.600 -0.565 0.000 0.978 337 S CA 0.591 57.915 58.200 -1.460 0.000 0.934 337 S CB -0.129 62.245 63.200 -1.377 0.000 0.766 337 S HN 0.425 nan 8.310 nan 0.000 0.533 338 K N 0.056 120.278 120.400 -0.297 0.000 2.308 338 K HA 0.336 4.621 4.320 -0.059 0.000 0.197 338 K C 1.951 178.532 176.600 -0.031 0.000 1.049 338 K CA 0.495 56.716 56.287 -0.111 0.000 0.991 338 K CB -0.042 32.429 32.500 -0.047 0.000 0.836 338 K HN 0.393 nan 8.250 nan 0.000 0.500 339 M N 0.523 120.092 119.600 -0.052 0.000 2.299 339 M HA 0.057 4.501 4.480 -0.059 0.000 0.264 339 M C 1.043 177.388 176.300 0.074 0.000 1.095 339 M CA 0.910 56.224 55.300 0.023 0.000 1.165 339 M CB 0.047 32.631 32.600 -0.027 0.000 1.349 339 M HN -0.015 nan 8.290 nan 0.000 0.446 340 L N 2.334 123.568 121.223 0.018 0.000 2.803 340 L HA 0.111 4.415 4.340 -0.059 0.000 0.241 340 L C -0.694 176.373 176.870 0.328 0.000 1.404 340 L CA -0.418 54.440 54.840 0.030 0.000 1.211 340 L CB -0.872 41.316 42.059 0.215 0.000 1.585 340 L HN 0.002 nan 8.230 nan 0.000 0.430 341 V N 0.528 120.683 119.914 0.401 0.000 2.459 341 V HA 0.215 4.300 4.120 -0.059 0.000 0.295 341 V C 1.323 177.654 176.094 0.395 0.000 1.029 341 V CA -0.487 62.016 62.300 0.338 0.000 0.874 341 V CB 2.428 34.358 31.823 0.180 0.000 0.985 341 V HN 0.322 nan 8.190 nan 0.000 0.438 342 I N 1.583 122.258 120.570 0.175 0.000 2.179 342 I HA -0.096 4.039 4.170 -0.059 0.000 0.242 342 I C 1.093 177.010 176.117 -0.332 0.000 1.088 342 I CA 1.304 62.503 61.300 -0.169 0.000 1.357 342 I CB 0.054 37.850 38.000 -0.339 0.000 1.051 342 I HN 0.739 nan 8.210 nan 0.000 0.409 343 D N 1.190 121.424 120.400 -0.276 0.000 2.338 343 D HA 0.074 4.679 4.640 -0.059 0.000 0.255 343 D C -1.686 174.656 176.300 0.069 0.000 1.237 343 D CA -1.822 52.098 54.000 -0.133 0.000 0.883 343 D CB 1.348 42.146 40.800 -0.004 0.000 1.087 343 D HN -0.105 nan 8.370 nan 0.000 0.485 344 P HA -0.218 nan 4.420 nan 0.000 0.216 344 P C 0.997 178.374 177.300 0.128 0.000 1.154 344 P CA 1.694 64.880 63.100 0.144 0.000 0.865 344 P CB 0.114 31.910 31.700 0.159 0.000 0.789 345 A N -0.524 122.374 122.820 0.130 0.000 1.978 345 A HA -0.205 4.080 4.320 -0.059 0.000 0.220 345 A C 1.821 179.460 177.584 0.091 0.000 1.170 345 A CA 1.678 53.777 52.037 0.104 0.000 0.636 345 A CB -0.922 18.141 19.000 0.105 0.000 0.810 345 A HN 0.209 nan 8.150 nan 0.000 0.448 346 K N -1.041 119.415 120.400 0.094 0.000 2.498 346 K HA 0.168 4.452 4.320 -0.059 0.000 0.207 346 K C 0.295 176.947 176.600 0.086 0.000 1.033 346 K CA -0.238 56.097 56.287 0.080 0.000 1.138 346 K CB 0.376 32.918 32.500 0.070 0.000 0.860 346 K HN 0.321 nan 8.250 nan 0.000 0.490 347 R N 1.748 122.311 120.500 0.105 0.000 2.460 347 R HA 0.304 4.609 4.340 -0.059 0.000 0.303 347 R C -0.344 176.023 176.300 0.111 0.000 0.968 347 R CA -0.511 55.663 56.100 0.124 0.000 0.889 347 R CB 0.930 31.334 30.300 0.173 0.000 1.123 347 R HN 0.129 nan 8.270 nan 0.000 0.455 348 I N 3.295 123.924 120.570 0.098 0.000 2.872 348 I HA -0.074 4.061 4.170 -0.059 0.000 0.291 348 I C 0.341 176.524 176.117 0.111 0.000 1.216 348 I CA 0.547 61.904 61.300 0.094 0.000 1.424 348 I CB 0.797 38.847 38.000 0.084 0.000 1.351 348 I HN 0.842 nan 8.210 nan 0.000 0.592 349 S N 5.265 121.031 115.700 0.110 0.000 2.713 349 S HA 0.258 4.692 4.470 -0.059 0.000 0.277 349 S C 0.924 175.600 174.600 0.127 0.000 1.168 349 S CA -0.708 57.566 58.200 0.124 0.000 0.994 349 S CB 1.574 64.843 63.200 0.115 0.000 1.054 349 S HN 0.524 nan 8.310 nan 0.000 0.555 350 V N 1.069 121.069 119.914 0.143 0.000 2.427 350 V HA -0.103 3.981 4.120 -0.059 0.000 0.248 350 V C 2.022 178.186 176.094 0.117 0.000 1.051 350 V CA 1.981 64.351 62.300 0.118 0.000 1.048 350 V CB -0.899 30.993 31.823 0.115 0.000 0.666 350 V HN 0.812 nan 8.190 nan 0.000 0.456 351 D N -0.219 120.257 120.400 0.126 0.000 2.224 351 D HA -0.113 4.491 4.640 -0.059 0.000 0.205 351 D C 1.793 178.173 176.300 0.133 0.000 0.965 351 D CA 0.985 55.065 54.000 0.134 0.000 0.852 351 D CB -0.090 40.784 40.800 0.123 0.000 0.947 351 D HN 0.412 nan 8.370 nan 0.000 0.494 352 D N 0.553 121.025 120.400 0.120 0.000 2.137 352 D HA -0.005 4.600 4.640 -0.059 0.000 0.202 352 D C 2.041 178.433 176.300 0.154 0.000 0.970 352 D CA 0.771 54.841 54.000 0.117 0.000 0.837 352 D CB -0.151 40.710 40.800 0.102 0.000 0.981 352 D HN 0.065 nan 8.370 nan 0.000 0.475 353 A N 0.548 123.460 122.820 0.153 0.000 2.019 353 A HA -0.090 4.194 4.320 -0.059 0.000 0.219 353 A C 2.245 179.958 177.584 0.216 0.000 1.164 353 A CA 0.771 52.908 52.037 0.167 0.000 0.644 353 A CB -0.637 18.426 19.000 0.105 0.000 0.805 353 A HN 0.212 nan 8.150 nan 0.000 0.449 354 L N -0.955 120.394 121.223 0.210 0.000 2.395 354 L HA -0.080 4.225 4.340 -0.059 0.000 0.218 354 L C 2.300 179.342 176.870 0.286 0.000 1.130 354 L CA 0.551 55.561 54.840 0.285 0.000 0.826 354 L CB -0.047 42.182 42.059 0.284 0.000 0.941 354 L HN 0.344 nan 8.230 nan 0.000 0.451 355 Q N -1.564 118.353 119.800 0.195 0.000 2.402 355 Q HA 0.017 4.321 4.340 -0.059 0.000 0.206 355 Q C 0.308 176.373 176.000 0.107 0.000 0.919 355 Q CA 0.170 56.033 55.803 0.101 0.000 0.923 355 Q CB -0.103 28.660 28.738 0.042 0.000 1.048 355 Q HN 0.449 nan 8.270 nan 0.000 0.515 356 H N 2.830 121.953 119.070 0.089 0.000 3.038 356 H HA -0.057 4.480 4.556 -0.032 0.000 0.338 356 H C -1.241 174.139 175.328 0.087 0.000 1.041 356 H CA -0.310 55.787 56.048 0.083 0.000 1.394 356 H CB 0.998 30.829 29.762 0.114 0.000 1.357 356 H HN -0.060 nan 8.280 nan 0.000 0.600 357 P HA -0.180 nan 4.420 nan 0.000 0.226 357 P C 0.826 178.228 177.300 0.170 0.000 1.153 357 P CA 1.181 64.293 63.100 0.019 0.000 0.777 357 P CB 0.051 31.697 31.700 -0.090 0.000 0.794 358 Y N 0.366 120.826 120.300 0.267 0.000 2.475 358 Y HA 0.025 4.533 4.550 -0.069 0.000 0.289 358 Y C 2.002 178.029 175.900 0.211 0.000 1.121 358 Y CA 0.939 59.154 58.100 0.192 0.000 1.257 358 Y CB -0.086 38.480 38.460 0.177 0.000 1.026 358 Y HN -0.225 nan 8.280 nan 0.000 0.555 359 I N 0.025 120.772 120.570 0.295 0.000 3.718 359 I HA -0.104 4.030 4.170 -0.059 0.000 0.297 359 I C 1.888 178.180 176.117 0.292 0.000 1.220 359 I CA 0.697 62.184 61.300 0.312 0.000 1.381 359 I CB -1.185 37.041 38.000 0.376 0.000 1.238 359 I HN 0.315 nan 8.210 nan 0.000 0.448 360 N N 2.895 121.724 118.700 0.215 0.000 2.588 360 N HA -0.133 4.572 4.740 -0.059 0.000 0.190 360 N C 1.303 176.824 175.510 0.019 0.000 1.094 360 N CA 1.340 54.485 53.050 0.158 0.000 0.921 360 N CB -0.576 37.950 38.487 0.065 0.000 0.959 360 N HN 0.347 nan 8.380 nan 0.000 0.448 361 V N -4.718 115.125 119.914 -0.117 0.000 3.590 361 V HA 0.127 4.212 4.120 -0.059 0.000 0.272 361 V C 0.517 176.211 176.094 -0.666 0.000 1.233 361 V CA 0.186 62.257 62.300 -0.381 0.000 1.182 361 V CB -1.539 29.982 31.823 -0.503 0.000 0.901 361 V HN 0.304 nan 8.190 nan 0.000 0.485 362 W N -2.800 118.338 121.300 -0.270 0.000 2.324 362 W HA 0.455 5.084 4.660 -0.052 0.000 0.316 362 W C 0.948 177.131 176.519 -0.561 0.000 0.927 362 W CA -0.912 56.117 57.345 -0.527 0.000 1.438 362 W CB -0.007 28.886 29.460 -0.946 0.000 1.085 362 W HN 0.147 nan 8.180 nan 0.000 0.532 384 E N 1.032 120.934 120.200 -0.498 0.000 2.768 384 E HA 0.345 4.660 4.350 -0.059 0.000 0.290 384 E C -1.446 174.891 176.600 -0.438 0.000 1.100 384 E CA -0.268 55.964 56.400 -0.280 0.000 0.768 384 E CB 0.073 29.689 29.700 -0.141 0.000 1.501 384 E HN 0.475 nan 8.360 nan 0.000 0.384 385 H N 0.409 119.351 119.070 -0.213 0.000 2.651 385 H HA 0.503 5.023 4.556 -0.059 0.000 0.353 385 H C 0.381 175.613 175.328 -0.160 0.000 1.178 385 H CA -0.447 55.319 56.048 -0.470 0.000 1.224 385 H CB 1.532 30.509 29.762 -1.308 0.000 1.702 385 H HN 0.510 nan 8.280 nan 0.000 0.550 386 T N -1.906 112.665 114.554 0.028 0.000 2.847 386 T HA 0.234 4.549 4.350 -0.059 0.000 0.279 386 T C 1.938 176.801 174.700 0.272 0.000 0.984 386 T CA -0.802 61.385 62.100 0.145 0.000 0.988 386 T CB 0.488 69.401 68.868 0.076 0.000 1.040 386 T HN 0.646 nan 8.240 nan 0.000 0.528 387 I N -1.620 119.119 120.570 0.281 0.000 2.567 387 I HA -0.068 4.067 4.170 -0.059 0.000 0.257 387 I C 1.773 178.054 176.117 0.273 0.000 1.184 387 I CA 1.289 62.796 61.300 0.344 0.000 1.451 387 I CB -0.448 37.715 38.000 0.271 0.000 1.089 387 I HN 0.432 nan 8.210 nan 0.000 0.441 388 E N 1.584 121.867 120.200 0.138 0.000 2.170 388 E HA -0.079 4.236 4.350 -0.059 0.000 0.191 388 E C 2.025 178.619 176.600 -0.010 0.000 0.981 388 E CA 0.873 57.297 56.400 0.039 0.000 0.830 388 E CB -0.015 29.693 29.700 0.012 0.000 0.775 388 E HN 0.700 nan 8.360 nan 0.000 0.470 389 E N -0.455 119.726 120.200 -0.032 0.000 2.112 389 E HA -0.120 4.194 4.350 -0.059 0.000 0.190 389 E C 1.889 178.382 176.600 -0.179 0.000 0.979 389 E CA 0.484 56.781 56.400 -0.173 0.000 0.814 389 E CB -0.137 29.391 29.700 -0.287 0.000 0.762 389 E HN 0.293 nan 8.360 nan 0.000 0.460 390 W N 1.953 123.229 121.300 -0.039 0.000 2.379 390 W HA -0.111 4.514 4.660 -0.059 0.000 0.307 390 W C 2.506 179.037 176.519 0.019 0.000 1.200 390 W CA 0.655 57.994 57.345 -0.010 0.000 1.297 390 W CB 0.077 29.611 29.460 0.123 0.000 1.140 390 W HN -0.040 nan 8.180 nan 0.000 0.507 391 K N 1.122 121.653 120.400 0.218 0.000 2.113 391 K HA -0.303 3.982 4.320 -0.059 0.000 0.208 391 K C 1.796 178.411 176.600 0.025 0.000 1.047 391 K CA 2.123 58.332 56.287 -0.129 0.000 0.928 391 K CB -0.276 31.753 32.500 -0.785 0.000 0.716 391 K HN 0.171 nan 8.250 nan 0.000 0.446 392 E N 0.565 120.756 120.200 -0.016 0.000 2.028 392 E HA -0.163 4.152 4.350 -0.059 0.000 0.191 392 E C 2.161 178.768 176.600 0.012 0.000 0.988 392 E CA 1.213 57.603 56.400 -0.017 0.000 0.799 392 E CB -0.121 29.535 29.700 -0.074 0.000 0.755 392 E HN 0.307 nan 8.360 nan 0.000 0.447 393 L N 0.551 121.756 121.223 -0.030 0.000 2.013 393 L HA -0.233 4.071 4.340 -0.059 0.000 0.212 393 L C 2.547 179.501 176.870 0.141 0.000 1.073 393 L CA 1.319 56.133 54.840 -0.043 0.000 0.753 393 L CB -0.428 41.469 42.059 -0.269 0.000 0.890 393 L HN 0.295 nan 8.230 nan 0.000 0.432 394 I N -1.911 118.814 120.570 0.258 0.000 2.252 394 I HA -0.327 3.808 4.170 -0.059 0.000 0.245 394 I C 2.542 178.742 176.117 0.139 0.000 1.102 394 I CA 1.224 62.727 61.300 0.339 0.000 1.385 394 I CB -0.425 37.860 38.000 0.474 0.000 1.064 394 I HN 0.206 nan 8.210 nan 0.000 0.414 395 Y N 2.838 123.005 120.300 -0.221 0.000 2.097 395 Y HA -0.330 4.185 4.550 -0.059 0.000 0.282 395 Y C 2.565 178.268 175.900 -0.328 0.000 1.152 395 Y CA 2.052 59.731 58.100 -0.703 0.000 1.136 395 Y CB -0.403 37.557 38.460 -0.833 0.000 0.975 395 Y HN 0.158 nan 8.280 nan 0.000 0.498 396 K N -0.687 119.562 120.400 -0.252 0.000 2.209 396 K HA -0.208 4.077 4.320 -0.059 0.000 0.204 396 K C 1.857 178.361 176.600 -0.160 0.000 1.048 396 K CA 1.706 57.843 56.287 -0.249 0.000 0.940 396 K CB -0.318 32.126 32.500 -0.094 0.000 0.729 396 K HN 0.210 nan 8.250 nan 0.000 0.451 397 E N 1.659 121.830 120.200 -0.048 0.000 2.150 397 E HA -0.085 4.229 4.350 -0.059 0.000 0.193 397 E C 1.829 178.399 176.600 -0.050 0.000 0.985 397 E CA 0.769 57.176 56.400 0.011 0.000 0.814 397 E CB -0.108 29.677 29.700 0.141 0.000 0.752 397 E HN 0.175 nan 8.360 nan 0.000 0.466 398 V N 0.712 120.563 119.914 -0.107 0.000 2.216 398 V HA -0.168 3.916 4.120 -0.059 0.000 0.243 398 V C 1.405 177.421 176.094 -0.131 0.000 1.044 398 V CA 1.601 63.844 62.300 -0.095 0.000 0.995 398 V CB -0.388 31.363 31.823 -0.120 0.000 0.633 398 V HN 0.316 nan 8.190 nan 0.000 0.446 399 M N 1.976 121.401 119.600 -0.292 0.000 2.557 399 M HA 0.206 4.651 4.480 -0.059 0.000 0.328 399 M C 0.061 176.258 176.300 -0.173 0.000 1.423 399 M CA -0.115 55.044 55.300 -0.235 0.000 1.418 399 M CB -0.894 31.473 32.600 -0.389 0.000 1.381 399 M HN 0.310 nan 8.290 nan 0.000 0.467 400 N N 0.000 118.646 118.700 -0.089 0.000 1.763 400 N HA 0.000 4.705 4.740 -0.059 0.000 0.220 400 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 400 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667