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 1pmv_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 QHPYINVWYD PAEVEAPPPQ XXXXQLDERE 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 0.000 176.313 176.300 0.021 0.000 2.045 45 D CA 0.000 54.009 54.000 0.014 0.000 0.868 45 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 46 N N 1.185 119.910 118.700 0.040 0.000 2.529 46 N HA 0.245 4.980 4.740 -0.008 0.000 0.278 46 N C 0.511 176.023 175.510 0.002 0.000 1.146 46 N CA 0.056 53.149 53.050 0.072 0.000 0.980 46 N CB 0.911 39.474 38.487 0.127 0.000 1.124 46 N HN 0.382 nan 8.380 nan 0.000 0.458 47 Q N 1.379 121.123 119.800 -0.094 0.000 2.198 47 Q HA 0.250 4.585 4.340 -0.008 0.000 0.209 47 Q C -0.788 174.887 176.000 -0.542 0.000 0.848 47 Q CA 0.030 55.628 55.803 -0.341 0.000 0.974 47 Q CB 0.349 28.787 28.738 -0.501 0.000 1.115 47 Q HN 0.380 nan 8.270 nan 0.000 0.494 48 F N 1.042 120.990 119.950 -0.004 0.000 2.556 48 F HA 0.581 5.102 4.527 -0.009 0.000 0.327 48 F C -0.407 175.459 175.800 0.110 0.000 1.059 48 F CA -1.407 56.587 58.000 -0.011 0.000 0.953 48 F CB 1.426 40.401 39.000 -0.042 0.000 1.227 48 F HN 0.019 nan 8.300 nan 0.000 0.478 49 Y N -1.722 118.700 120.300 0.204 0.000 2.581 49 Y HA 0.774 5.320 4.550 -0.008 0.000 0.337 49 Y C -1.462 174.527 175.900 0.150 0.000 1.108 49 Y CA -1.399 56.782 58.100 0.135 0.000 1.033 49 Y CB 1.181 39.689 38.460 0.080 0.000 1.318 49 Y HN 0.413 nan 8.280 nan 0.000 0.459 50 S N 1.856 117.665 115.700 0.182 0.000 2.537 50 S HA 0.794 5.259 4.470 -0.008 0.000 0.301 50 S C -1.298 173.422 174.600 0.200 0.000 1.092 50 S CA -0.748 57.504 58.200 0.086 0.000 1.048 50 S CB 1.813 65.083 63.200 0.115 0.000 1.053 50 S HN 0.862 nan 8.310 nan 0.000 0.501 51 V N 1.476 121.479 119.914 0.148 0.000 3.049 51 V HA 0.610 4.725 4.120 -0.008 0.000 0.309 51 V C -1.467 174.716 176.094 0.148 0.000 1.148 51 V CA -0.783 61.630 62.300 0.189 0.000 0.990 51 V CB 2.396 34.357 31.823 0.231 0.000 1.039 51 V HN 0.846 nan 8.190 nan 0.000 0.430 52 E N 2.418 122.686 120.200 0.113 0.000 2.216 52 E HA 0.679 5.024 4.350 -0.008 0.000 0.279 52 E C -1.082 175.543 176.600 0.041 0.000 0.997 52 E CA -0.115 56.339 56.400 0.089 0.000 0.817 52 E CB 1.683 31.426 29.700 0.072 0.000 1.096 52 E HN 0.869 nan 8.360 nan 0.000 0.393 53 V N 1.884 121.812 119.914 0.024 0.000 2.711 53 V HA 0.871 4.986 4.120 -0.008 0.000 0.304 53 V C 0.601 176.690 176.094 -0.008 0.000 1.097 53 V CA -0.272 61.995 62.300 -0.056 0.000 0.906 53 V CB 0.878 32.545 31.823 -0.260 0.000 1.015 53 V HN 0.872 nan 8.190 nan 0.000 0.427 54 G N 4.021 112.815 108.800 -0.010 0.000 2.596 54 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.295 54 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.295 54 G C 0.278 175.197 174.900 0.031 0.000 1.240 54 G CA 0.815 45.922 45.100 0.011 0.000 0.985 54 G HN 1.778 nan 8.290 nan 0.000 0.555 55 D N 0.468 120.892 120.400 0.041 0.000 2.615 55 D HA 0.404 5.039 4.640 -0.008 0.000 0.236 55 D C 0.663 177.000 176.300 0.062 0.000 1.233 55 D CA 0.793 54.819 54.000 0.043 0.000 0.829 55 D CB -0.059 40.758 40.800 0.029 0.000 1.024 55 D HN 1.072 nan 8.370 nan 0.000 0.490 56 S N -1.238 114.521 115.700 0.097 0.000 2.618 56 S HA 0.570 5.035 4.470 -0.008 0.000 0.277 56 S C -0.645 174.076 174.600 0.202 0.000 1.138 56 S CA -0.582 57.702 58.200 0.139 0.000 0.844 56 S CB 1.999 65.305 63.200 0.177 0.000 1.127 56 S HN -0.048 nan 8.310 nan 0.000 0.474 57 T N 2.398 117.074 114.554 0.203 0.000 2.794 57 T HA 0.607 4.952 4.350 -0.008 0.000 0.280 57 T C -1.462 173.449 174.700 0.351 0.000 0.987 57 T CA -0.089 62.153 62.100 0.238 0.000 0.993 57 T CB 0.152 69.106 68.868 0.143 0.000 0.939 57 T HN 0.449 nan 8.240 nan 0.000 0.449 58 F N 2.127 122.135 119.950 0.097 0.000 2.426 58 F HA 0.405 4.928 4.527 -0.007 0.000 0.348 58 F C 0.754 176.547 175.800 -0.012 0.000 1.124 58 F CA -0.797 57.278 58.000 0.125 0.000 1.008 58 F CB 1.697 40.743 39.000 0.078 0.000 1.139 58 F HN 0.365 nan 8.300 nan 0.000 0.452 59 T N 4.764 119.337 114.554 0.032 0.000 2.842 59 T HA 0.565 4.911 4.350 -0.008 0.000 0.308 59 T C -0.485 174.096 174.700 -0.199 0.000 1.041 59 T CA -0.522 61.537 62.100 -0.069 0.000 0.964 59 T CB 0.548 69.422 68.868 0.010 0.000 0.972 59 T HN 0.438 nan 8.240 nan 0.000 0.460 60 V N 1.898 121.710 119.914 -0.169 0.000 3.126 60 V HA 0.715 4.830 4.120 -0.008 0.000 0.314 60 V C -0.204 175.868 176.094 -0.037 0.000 1.138 60 V CA -1.517 60.780 62.300 -0.006 0.000 1.034 60 V CB 1.268 33.123 31.823 0.054 0.000 1.075 60 V HN 0.702 nan 8.190 nan 0.000 0.442 61 L N 1.546 122.566 121.223 -0.340 0.000 2.483 61 L HA 0.234 4.569 4.340 -0.008 0.000 0.276 61 L C 1.709 178.474 176.870 -0.174 0.000 1.213 61 L CA 0.085 54.566 54.840 -0.599 0.000 0.843 61 L CB 0.266 41.883 42.059 -0.737 0.000 1.107 61 L HN 0.797 nan 8.230 nan 0.000 0.487 62 K N 1.946 122.273 120.400 -0.122 0.000 2.360 62 K HA -0.168 4.147 4.320 -0.008 0.000 0.201 62 K C 1.902 178.477 176.600 -0.041 0.000 1.046 62 K CA 1.073 57.422 56.287 0.103 0.000 0.945 62 K CB -0.116 32.385 32.500 0.001 0.000 0.750 62 K HN 0.563 nan 8.250 nan 0.000 0.464 63 R N 0.140 120.467 120.500 -0.289 0.000 2.120 63 R HA -0.112 4.223 4.340 -0.008 0.000 0.234 63 R C 0.062 176.112 176.300 -0.417 0.000 1.123 63 R CA 0.916 56.759 56.100 -0.428 0.000 0.975 63 R CB -0.486 29.420 30.300 -0.656 0.000 0.866 63 R HN 0.020 nan 8.270 nan 0.000 0.446 64 Y N 2.717 123.036 120.300 0.031 0.000 2.436 64 Y HA 0.247 4.792 4.550 -0.009 0.000 0.343 64 Y C 0.087 176.111 175.900 0.206 0.000 1.008 64 Y CA -0.442 57.709 58.100 0.085 0.000 1.241 64 Y CB 0.793 39.317 38.460 0.107 0.000 1.153 64 Y HN 0.120 nan 8.280 nan 0.000 0.521 65 Q N 2.012 121.995 119.800 0.305 0.000 2.399 65 Q HA 0.384 4.719 4.340 -0.008 0.000 0.276 65 Q C -0.528 175.633 176.000 0.268 0.000 1.098 65 Q CA -1.295 54.683 55.803 0.291 0.000 0.827 65 Q CB 1.766 30.648 28.738 0.240 0.000 1.386 65 Q HN 0.622 nan 8.270 nan 0.000 0.443 66 N N 0.797 119.621 118.700 0.207 0.000 2.688 66 N HA -0.188 4.547 4.740 -0.008 0.000 0.258 66 N C -1.030 174.557 175.510 0.129 0.000 1.016 66 N CA 0.402 53.538 53.050 0.143 0.000 0.747 66 N CB -1.188 37.363 38.487 0.107 0.000 0.895 66 N HN 0.397 nan 8.380 nan 0.000 0.543 67 L N 0.481 121.783 121.223 0.132 0.000 2.482 67 L HA 0.170 4.505 4.340 -0.008 0.000 0.273 67 L C 0.980 177.847 176.870 -0.006 0.000 1.228 67 L CA 1.170 56.039 54.840 0.048 0.000 0.827 67 L CB 0.267 42.320 42.059 -0.010 0.000 1.099 67 L HN 0.149 nan 8.230 nan 0.000 0.494 68 K N 2.210 122.580 120.400 -0.050 0.000 2.561 68 K HA 0.361 4.676 4.320 -0.008 0.000 0.254 68 K C -2.595 173.954 176.600 -0.084 0.000 0.942 68 K CA -1.678 54.578 56.287 -0.052 0.000 0.818 68 K CB 2.002 34.495 32.500 -0.012 0.000 1.306 68 K HN 0.216 nan 8.250 nan 0.000 0.435 69 P HA 0.061 nan 4.420 nan 0.000 0.267 69 P C 0.092 177.365 177.300 -0.045 0.000 1.200 69 P CA 0.002 63.050 63.100 -0.087 0.000 0.772 69 P CB 0.338 31.999 31.700 -0.065 0.000 0.855 70 I N -1.762 118.789 120.570 -0.031 0.000 4.276 70 I HA 0.585 4.750 4.170 -0.008 0.000 0.343 70 I C 0.369 176.484 176.117 -0.004 0.000 1.345 70 I CA -0.346 60.947 61.300 -0.013 0.000 1.156 70 I CB 0.469 38.465 38.000 -0.007 0.000 1.682 70 I HN 0.526 nan 8.210 nan 0.000 0.615 71 G N 1.161 109.960 108.800 -0.001 0.000 2.359 71 G HA2 0.346 4.301 3.960 -0.008 0.000 0.303 71 G HA3 0.346 4.301 3.960 -0.008 0.000 0.303 71 G C -1.289 173.623 174.900 0.020 0.000 1.293 71 G CA 0.066 45.170 45.100 0.008 0.000 0.964 71 G HN 0.649 nan 8.290 nan 0.000 0.531 72 S N -1.799 113.915 115.700 0.022 0.000 2.615 72 S HA 0.981 5.446 4.470 -0.008 0.000 0.268 72 S C 0.074 174.689 174.600 0.024 0.000 1.146 72 S CA 0.780 58.997 58.200 0.029 0.000 0.818 72 S CB 1.137 64.355 63.200 0.030 0.000 1.111 72 S HN 2.711 nan 8.310 nan 0.000 0.465 73 G N 0.587 109.401 108.800 0.023 0.000 2.694 73 G HA2 0.680 4.636 3.960 -0.008 0.000 0.246 73 G HA3 0.680 4.636 3.960 -0.008 0.000 0.246 73 G C 0.680 175.589 174.900 0.014 0.000 1.205 73 G CA 0.296 45.408 45.100 0.021 0.000 0.891 73 G HN 1.355 nan 8.290 nan 0.000 0.515 74 A N -0.863 121.968 122.820 0.019 0.000 1.843 74 A HA 0.090 4.405 4.320 -0.008 0.000 0.213 74 A C 2.202 179.812 177.584 0.044 0.000 1.202 74 A CA 2.391 54.436 52.037 0.013 0.000 0.607 74 A CB -0.846 18.166 19.000 0.020 0.000 0.847 74 A HN 0.596 nan 8.150 nan 0.000 0.445 75 Q N -1.000 118.838 119.800 0.063 0.000 2.181 75 Q HA 0.178 4.513 4.340 -0.008 0.000 0.205 75 Q C 0.842 176.870 176.000 0.046 0.000 0.980 75 Q CA 1.626 57.477 55.803 0.080 0.000 0.862 75 Q CB -0.163 28.582 28.738 0.013 0.000 0.905 75 Q HN 0.825 nan 8.270 nan 0.000 0.429 76 G N -1.982 106.829 108.800 0.018 0.000 2.344 76 G HA2 0.243 4.198 3.960 -0.008 0.000 0.282 76 G HA3 0.243 4.198 3.960 -0.008 0.000 0.282 76 G C -1.567 173.349 174.900 0.027 0.000 1.281 76 G CA -0.613 44.486 45.100 -0.002 0.000 0.877 76 G HN 0.078 nan 8.290 nan 0.000 0.494 77 I N 0.313 120.917 120.570 0.057 0.000 2.437 77 I HA 0.615 4.780 4.170 -0.008 0.000 0.298 77 I C -0.119 176.137 176.117 0.231 0.000 0.984 77 I CA -1.093 60.294 61.300 0.145 0.000 1.214 77 I CB 1.837 39.982 38.000 0.241 0.000 1.365 77 I HN 0.261 nan 8.210 nan 0.000 0.469 78 V N 4.250 124.268 119.914 0.173 0.000 2.823 78 V HA 0.500 4.615 4.120 -0.008 0.000 0.312 78 V C -0.514 175.611 176.094 0.052 0.000 1.072 78 V CA -0.524 61.867 62.300 0.153 0.000 0.937 78 V CB 2.094 33.961 31.823 0.074 0.000 1.013 78 V HN 0.850 nan 8.190 nan 0.000 0.430 79 C N 2.052 121.368 119.300 0.026 0.000 2.889 79 C HA 0.926 5.381 4.460 -0.008 0.000 0.307 79 C C 0.344 175.322 174.990 -0.021 0.000 1.251 79 C CA -0.513 58.443 59.018 -0.104 0.000 1.593 79 C CB 1.785 29.324 27.740 -0.335 0.000 2.104 79 C HN 1.081 nan 8.230 nan 0.000 0.476 80 A N 1.344 124.149 122.820 -0.024 0.000 2.325 80 A HA 0.988 5.303 4.320 -0.008 0.000 0.333 80 A C -0.471 177.142 177.584 0.049 0.000 1.155 80 A CA 0.119 52.169 52.037 0.021 0.000 0.814 80 A CB 1.004 20.017 19.000 0.022 0.000 1.206 80 A HN 1.839 nan 8.150 nan 0.000 0.482 81 A N 0.161 123.039 122.820 0.097 0.000 2.601 81 A HA 0.579 4.894 4.320 -0.008 0.000 0.291 81 A C -1.786 175.934 177.584 0.227 0.000 1.075 81 A CA -0.475 51.660 52.037 0.164 0.000 0.671 81 A CB 0.515 19.622 19.000 0.179 0.000 1.277 81 A HN 1.681 nan 8.150 nan 0.000 0.417 82 Y N 1.305 121.690 120.300 0.142 0.000 2.330 82 Y HA 0.574 5.120 4.550 -0.007 0.000 0.336 82 Y C -0.522 175.477 175.900 0.166 0.000 1.036 82 Y CA -0.867 57.305 58.100 0.121 0.000 1.125 82 Y CB 1.340 39.845 38.460 0.074 0.000 1.194 82 Y HN 0.642 nan 8.280 nan 0.000 0.469 83 D N 5.081 125.199 120.400 -0.471 0.000 2.443 83 D HA 0.335 4.970 4.640 -0.008 0.000 0.221 83 D C 0.670 176.478 176.300 -0.819 0.000 1.097 83 D CA 0.220 53.973 54.000 -0.411 0.000 0.865 83 D CB 1.295 42.057 40.800 -0.063 0.000 1.034 83 D HN 0.791 nan 8.370 nan 0.000 0.511 84 A N 3.328 125.684 122.820 -0.774 0.000 1.940 84 A HA -0.143 4.172 4.320 -0.008 0.000 0.219 84 A C 2.170 179.588 177.584 -0.277 0.000 1.176 84 A CA 1.410 53.142 52.037 -0.508 0.000 0.631 84 A CB -0.433 18.450 19.000 -0.196 0.000 0.814 84 A HN 0.498 nan 8.150 nan 0.000 0.446 85 V N -0.322 119.431 119.914 -0.268 0.000 2.295 85 V HA -0.225 3.890 4.120 -0.008 0.000 0.246 85 V C 2.302 178.327 176.094 -0.116 0.000 1.049 85 V CA 2.031 64.229 62.300 -0.170 0.000 1.024 85 V CB -0.595 31.122 31.823 -0.176 0.000 0.648 85 V HN 0.573 nan 8.190 nan 0.000 0.447 86 L N -0.309 120.841 121.223 -0.121 0.000 2.592 86 L HA 0.192 4.527 4.340 -0.008 0.000 0.227 86 L C 0.713 177.557 176.870 -0.045 0.000 1.127 86 L CA 0.326 55.131 54.840 -0.058 0.000 0.884 86 L CB -0.381 41.663 42.059 -0.026 0.000 1.065 86 L HN 0.453 nan 8.230 nan 0.000 0.457 87 D N 1.833 122.170 120.400 -0.106 0.000 2.803 87 D HA -0.239 4.396 4.640 -0.008 0.000 0.233 87 D C 0.275 176.650 176.300 0.125 0.000 1.182 87 D CA 0.874 54.888 54.000 0.023 0.000 0.726 87 D CB -0.115 40.755 40.800 0.116 0.000 0.987 87 D HN 0.617 nan 8.370 nan 0.000 0.412 88 R N -0.437 120.091 120.500 0.046 0.000 2.741 88 R HA 0.472 4.807 4.340 -0.008 0.000 0.276 88 R C -1.307 175.079 176.300 0.145 0.000 1.028 88 R CA -1.071 55.114 56.100 0.141 0.000 0.865 88 R CB 0.577 30.923 30.300 0.078 0.000 1.268 88 R HN -0.027 nan 8.270 nan 0.000 0.475 89 N N 0.368 119.171 118.700 0.171 0.000 2.509 89 N HA 0.455 5.191 4.740 -0.008 0.000 0.287 89 N C -0.448 175.127 175.510 0.108 0.000 1.121 89 N CA -0.200 52.948 53.050 0.163 0.000 0.977 89 N CB 1.995 40.570 38.487 0.147 0.000 1.167 89 N HN 0.482 nan 8.380 nan 0.000 0.476 90 V N -2.375 117.603 119.914 0.107 0.000 3.160 90 V HA 0.939 5.055 4.120 -0.008 0.000 0.310 90 V C -0.660 175.465 176.094 0.052 0.000 1.181 90 V CA -1.232 61.115 62.300 0.077 0.000 1.047 90 V CB 1.423 33.303 31.823 0.094 0.000 1.068 90 V HN 0.666 nan 8.190 nan 0.000 0.441 91 A N 2.044 124.882 122.820 0.029 0.000 2.317 91 A HA 0.919 5.234 4.320 -0.008 0.000 0.327 91 A C -0.642 176.948 177.584 0.010 0.000 1.178 91 A CA -0.694 51.358 52.037 0.025 0.000 0.817 91 A CB 0.706 19.720 19.000 0.025 0.000 1.189 91 A HN 0.903 nan 8.150 nan 0.000 0.489 92 I N 2.080 122.678 120.570 0.046 0.000 2.410 92 I HA 0.346 4.511 4.170 -0.008 0.000 0.286 92 I C -0.117 176.129 176.117 0.216 0.000 1.009 92 I CA -0.419 60.931 61.300 0.083 0.000 1.111 92 I CB 1.881 39.953 38.000 0.120 0.000 1.262 92 I HN 0.688 nan 8.210 nan 0.000 0.443 93 K N 7.031 127.499 120.400 0.113 0.000 2.235 93 K HA 0.381 4.696 4.320 -0.008 0.000 0.266 93 K C -0.740 175.820 176.600 -0.067 0.000 0.980 93 K CA -0.731 55.605 56.287 0.080 0.000 0.849 93 K CB 1.514 34.021 32.500 0.012 0.000 1.098 93 K HN 0.475 nan 8.250 nan 0.000 0.445 94 K N 6.446 126.748 120.400 -0.164 0.000 2.263 94 K HA 0.240 4.555 4.320 -0.008 0.000 0.272 94 K C -0.906 175.437 176.600 -0.429 0.000 1.033 94 K CA -0.531 55.405 56.287 -0.585 0.000 0.884 94 K CB 0.595 32.502 32.500 -0.988 0.000 1.107 94 K HN 0.607 nan 8.250 nan 0.000 0.460 95 L N 3.474 124.421 121.223 -0.459 0.000 2.261 95 L HA 0.175 4.511 4.340 -0.008 0.000 0.289 95 L C 0.305 176.950 176.870 -0.375 0.000 1.059 95 L CA -0.506 54.143 54.840 -0.317 0.000 0.816 95 L CB 1.398 43.299 42.059 -0.263 0.000 1.191 95 L HN 0.558 nan 8.230 nan 0.000 0.431 96 S N 4.786 120.305 115.700 -0.302 0.000 2.465 96 S HA 0.277 4.742 4.470 -0.008 0.000 0.279 96 S C 0.478 174.859 174.600 -0.366 0.000 1.201 96 S CA -0.496 57.513 58.200 -0.318 0.000 1.053 96 S CB 0.037 63.095 63.200 -0.236 0.000 0.953 96 S HN 0.691 nan 8.310 nan 0.000 0.488 97 R N 3.129 123.306 120.500 -0.537 0.000 3.092 97 R HA -0.128 4.207 4.340 -0.008 0.000 0.245 97 R C -2.259 173.491 176.300 -0.917 0.000 0.881 97 R CA 0.415 55.905 56.100 -1.017 0.000 0.614 97 R CB -1.569 28.249 30.300 -0.804 0.000 1.128 97 R HN 0.541 nan 8.270 nan 0.000 0.483 98 P HA -0.195 nan 4.420 nan 0.000 0.219 98 P C 0.887 178.031 177.300 -0.259 0.000 1.146 98 P CA 1.289 64.181 63.100 -0.347 0.000 0.808 98 P CB -0.089 31.472 31.700 -0.231 0.000 0.779 99 F N 0.148 120.078 119.950 -0.032 0.000 2.816 99 F HA 0.091 4.615 4.527 -0.006 0.000 0.302 99 F C 1.955 177.770 175.800 0.025 0.000 1.178 99 F CA -0.344 57.667 58.000 0.018 0.000 1.421 99 F CB -1.844 37.208 39.000 0.087 0.000 1.114 99 F HN -0.012 nan 8.300 nan 0.000 0.573 100 Q N 2.349 122.041 119.800 -0.181 0.000 2.152 100 Q HA -0.195 4.140 4.340 -0.008 0.000 0.206 100 Q C -0.267 175.750 176.000 0.028 0.000 0.985 100 Q CA 1.642 57.407 55.803 -0.064 0.000 0.863 100 Q CB -0.855 27.772 28.738 -0.184 0.000 0.904 100 Q HN 0.715 nan 8.270 nan 0.000 0.422 101 N N -1.883 116.830 118.700 0.021 0.000 2.416 101 N HA 0.074 4.809 4.740 -0.008 0.000 0.276 101 N C 0.042 175.545 175.510 -0.012 0.000 1.261 101 N CA -0.763 52.302 53.050 0.026 0.000 0.790 101 N CB 1.065 39.538 38.487 -0.023 0.000 1.554 101 N HN -0.225 nan 8.380 nan 0.000 0.481 102 Q N -0.004 119.810 119.800 0.024 0.000 2.029 102 Q HA -0.242 4.093 4.340 -0.008 0.000 0.209 102 Q C 1.711 177.583 176.000 -0.213 0.000 0.999 102 Q CA 3.025 58.812 55.803 -0.028 0.000 0.857 102 Q CB -1.305 27.518 28.738 0.141 0.000 0.926 102 Q HN 0.953 nan 8.270 nan 0.000 0.415 103 T N -1.334 113.166 114.554 -0.090 0.000 2.746 103 T HA -0.239 4.106 4.350 -0.008 0.000 0.267 103 T C 1.854 176.477 174.700 -0.128 0.000 1.039 103 T CA 1.770 63.812 62.100 -0.096 0.000 1.142 103 T CB -0.444 68.404 68.868 -0.034 0.000 0.866 103 T HN 0.343 nan 8.240 nan 0.000 0.444 104 H N 1.441 120.387 119.070 -0.207 0.000 2.387 104 H HA 0.299 4.850 4.556 -0.008 0.000 0.299 104 H C 2.384 177.549 175.328 -0.271 0.000 1.090 104 H CA 1.517 57.442 56.048 -0.206 0.000 1.332 104 H CB -0.698 28.951 29.762 -0.187 0.000 1.386 104 H HN 0.536 nan 8.280 nan 0.000 0.516 105 A N 0.171 122.754 122.820 -0.394 0.000 1.970 105 A HA -0.067 4.248 4.320 -0.008 0.000 0.216 105 A C 2.266 179.357 177.584 -0.823 0.000 1.170 105 A CA 1.287 52.976 52.037 -0.581 0.000 0.645 105 A CB -0.347 18.236 19.000 -0.696 0.000 0.816 105 A HN 0.416 nan 8.150 nan 0.000 0.447 106 K N -0.476 119.370 120.400 -0.923 0.000 2.097 106 K HA -0.151 4.164 4.320 -0.008 0.000 0.205 106 K C 2.260 178.702 176.600 -0.264 0.000 1.050 106 K CA 1.355 57.230 56.287 -0.688 0.000 0.938 106 K CB -0.097 32.180 32.500 -0.371 0.000 0.718 106 K HN 0.328 nan 8.250 nan 0.000 0.442 107 R N 0.655 121.002 120.500 -0.255 0.000 2.070 107 R HA -0.062 4.273 4.340 -0.008 0.000 0.233 107 R C 1.981 178.180 176.300 -0.169 0.000 1.137 107 R CA 1.789 57.785 56.100 -0.173 0.000 0.945 107 R CB -0.643 29.549 30.300 -0.179 0.000 0.845 107 R HN 0.243 nan 8.270 nan 0.000 0.430 108 A N -0.286 122.391 122.820 -0.239 0.000 1.851 108 A HA -0.227 4.089 4.320 -0.008 0.000 0.216 108 A C 2.192 179.744 177.584 -0.052 0.000 1.195 108 A CA 1.659 53.595 52.037 -0.169 0.000 0.622 108 A CB -1.253 17.625 19.000 -0.202 0.000 0.831 108 A HN 0.601 nan 8.150 nan 0.000 0.444 109 Y N 0.540 120.775 120.300 -0.109 0.000 2.114 109 Y HA -0.282 4.262 4.550 -0.010 0.000 0.282 109 Y C 2.573 178.457 175.900 -0.028 0.000 1.165 109 Y CA 2.488 60.590 58.100 0.003 0.000 1.148 109 Y CB -0.424 38.122 38.460 0.144 0.000 0.972 109 Y HN 0.354 nan 8.280 nan 0.000 0.504 110 R N 0.129 120.579 120.500 -0.084 0.000 2.070 110 R HA -0.205 4.131 4.340 -0.008 0.000 0.233 110 R C 2.254 178.370 176.300 -0.308 0.000 1.137 110 R CA 2.055 58.039 56.100 -0.193 0.000 0.945 110 R CB -0.431 29.826 30.300 -0.072 0.000 0.845 110 R HN 0.383 nan 8.270 nan 0.000 0.430 111 E N 0.048 120.123 120.200 -0.209 0.000 2.118 111 E HA -0.204 4.142 4.350 -0.008 0.000 0.195 111 E C 1.806 178.271 176.600 -0.225 0.000 0.992 111 E CA 1.247 57.533 56.400 -0.191 0.000 0.804 111 E CB -0.094 29.599 29.700 -0.012 0.000 0.741 111 E HN 0.222 nan 8.360 nan 0.000 0.458 112 L N -0.432 120.668 121.223 -0.204 0.000 2.056 112 L HA -0.129 4.206 4.340 -0.008 0.000 0.207 112 L C 2.058 178.775 176.870 -0.255 0.000 1.078 112 L CA 1.289 56.019 54.840 -0.183 0.000 0.749 112 L CB -0.256 41.719 42.059 -0.140 0.000 0.901 112 L HN 0.037 nan 8.230 nan 0.000 0.433 113 V N -0.725 118.950 119.914 -0.399 0.000 2.453 113 V HA -0.231 3.884 4.120 -0.008 0.000 0.247 113 V C 2.349 178.258 176.094 -0.309 0.000 1.048 113 V CA 1.599 63.675 62.300 -0.374 0.000 1.049 113 V CB -0.371 31.154 31.823 -0.497 0.000 0.672 113 V HN 0.380 nan 8.190 nan 0.000 0.457 114 L N -1.194 119.764 121.223 -0.440 0.000 2.313 114 L HA -0.034 4.301 4.340 -0.008 0.000 0.214 114 L C 2.378 179.010 176.870 -0.395 0.000 1.119 114 L CA 0.869 55.376 54.840 -0.556 0.000 0.809 114 L CB -0.358 41.010 42.059 -1.152 0.000 0.933 114 L HN 0.289 nan 8.230 nan 0.000 0.449 115 M N -0.405 119.038 119.600 -0.263 0.000 2.557 115 M HA -0.113 4.362 4.480 -0.008 0.000 0.259 115 M C 1.673 177.993 176.300 0.033 0.000 1.086 115 M CA 1.420 56.737 55.300 0.028 0.000 1.096 115 M CB -0.208 32.428 32.600 0.060 0.000 1.424 115 M HN 0.243 nan 8.290 nan 0.000 0.488 116 K N -1.468 118.914 120.400 -0.030 0.000 2.313 116 K HA 0.008 4.323 4.320 -0.008 0.000 0.197 116 K C 2.094 178.698 176.600 0.006 0.000 1.061 116 K CA 0.501 56.784 56.287 -0.006 0.000 0.980 116 K CB 0.097 32.579 32.500 -0.029 0.000 0.888 116 K HN 0.331 nan 8.250 nan 0.000 0.502 117 C N 2.012 121.302 119.300 -0.018 0.000 2.541 117 C HA 0.035 4.490 4.460 -0.008 0.000 0.282 117 C C 1.454 176.481 174.990 0.062 0.000 1.263 117 C CA 0.044 59.063 59.018 0.003 0.000 1.709 117 C CB -0.543 27.174 27.740 -0.038 0.000 2.097 117 C HN 0.214 nan 8.230 nan 0.000 0.480 118 V N 1.848 121.823 119.914 0.102 0.000 2.924 118 V HA 0.420 4.535 4.120 -0.008 0.000 0.305 118 V C -0.361 175.864 176.094 0.218 0.000 1.073 118 V CA 0.254 62.683 62.300 0.216 0.000 1.098 118 V CB 0.870 32.895 31.823 0.337 0.000 1.000 118 V HN 0.738 nan 8.190 nan 0.000 0.484 119 N N 1.336 120.183 118.700 0.244 0.000 2.824 119 N HA 0.227 4.962 4.740 -0.008 0.000 0.224 119 N C -1.008 174.548 175.510 0.075 0.000 1.418 119 N CA -0.440 52.694 53.050 0.140 0.000 0.743 119 N CB 0.409 38.949 38.487 0.088 0.000 1.395 119 N HN 1.052 nan 8.380 nan 0.000 0.548 120 H N 1.373 120.398 119.070 -0.076 0.000 2.533 120 H HA 0.277 4.828 4.556 -0.009 0.000 0.343 120 H C 0.682 175.911 175.328 -0.165 0.000 1.160 120 H CA -0.388 55.490 56.048 -0.283 0.000 1.218 120 H CB 1.698 31.121 29.762 -0.565 0.000 1.566 120 H HN 0.478 nan 8.280 nan 0.000 0.522 121 K N 2.226 122.201 120.400 -0.709 0.000 2.519 121 K HA -0.071 4.245 4.320 -0.008 0.000 0.196 121 K C 0.052 176.529 176.600 -0.206 0.000 1.041 121 K CA 1.601 57.654 56.287 -0.391 0.000 0.954 121 K CB 0.051 32.311 32.500 -0.399 0.000 0.774 121 K HN 0.486 nan 8.250 nan 0.000 0.480 122 N N 0.139 118.842 118.700 0.005 0.000 2.184 122 N HA 0.159 4.894 4.740 -0.008 0.000 0.206 122 N C -0.811 174.706 175.510 0.012 0.000 1.151 122 N CA -0.388 52.694 53.050 0.052 0.000 0.878 122 N CB 0.646 39.191 38.487 0.096 0.000 1.014 122 N HN 0.049 nan 8.380 nan 0.000 0.512 123 I N 1.558 122.155 120.570 0.044 0.000 2.377 123 I HA 0.238 4.403 4.170 -0.008 0.000 0.293 123 I C 0.230 176.334 176.117 -0.022 0.000 0.987 123 I CA -1.180 60.097 61.300 -0.038 0.000 1.185 123 I CB 0.987 38.992 38.000 0.007 0.000 1.341 123 I HN -0.025 nan 8.210 nan 0.000 0.455 124 I N 6.125 126.665 120.570 -0.050 0.000 2.741 124 I HA -0.099 4.066 4.170 -0.008 0.000 0.288 124 I C 0.671 176.810 176.117 0.036 0.000 1.192 124 I CA 0.722 62.015 61.300 -0.013 0.000 1.426 124 I CB 0.299 38.288 38.000 -0.018 0.000 1.367 124 I HN 0.666 nan 8.210 nan 0.000 0.563 125 S N 7.779 123.499 115.700 0.033 0.000 2.499 125 S HA 0.482 4.947 4.470 -0.008 0.000 0.279 125 S C -0.427 174.204 174.600 0.052 0.000 1.219 125 S CA -0.990 57.240 58.200 0.051 0.000 1.062 125 S CB 1.361 64.582 63.200 0.034 0.000 0.978 125 S HN 0.593 nan 8.310 nan 0.000 0.489 126 L N 3.892 125.153 121.223 0.063 0.000 2.313 126 L HA 0.397 4.732 4.340 -0.008 0.000 0.282 126 L C 0.418 177.320 176.870 0.054 0.000 1.092 126 L CA -0.133 54.739 54.840 0.053 0.000 0.831 126 L CB 0.106 42.195 42.059 0.049 0.000 1.159 126 L HN 0.901 nan 8.230 nan 0.000 0.442 127 L N 3.636 124.895 121.223 0.059 0.000 2.253 127 L HA 0.275 4.610 4.340 -0.008 0.000 0.205 127 L C 0.341 177.274 176.870 0.105 0.000 1.078 127 L CA 0.242 55.129 54.840 0.079 0.000 0.805 127 L CB -0.095 42.019 42.059 0.092 0.000 0.963 127 L HN 0.703 nan 8.230 nan 0.000 0.459 128 N N -1.383 117.387 118.700 0.118 0.000 2.745 128 N HA 0.391 5.126 4.740 -0.008 0.000 0.256 128 N C -1.905 173.686 175.510 0.134 0.000 1.268 128 N CA -0.338 52.814 53.050 0.170 0.000 0.887 128 N CB 2.501 41.169 38.487 0.302 0.000 1.575 128 N HN -0.224 nan 8.380 nan 0.000 0.496 129 V N 2.730 122.738 119.914 0.157 0.000 2.760 129 V HA 0.951 5.066 4.120 -0.008 0.000 0.309 129 V C -1.726 174.492 176.094 0.207 0.000 1.077 129 V CA -0.437 61.904 62.300 0.069 0.000 0.910 129 V CB 0.950 32.789 31.823 0.027 0.000 1.008 129 V HN 0.658 nan 8.190 nan 0.000 0.424 130 F N 2.320 122.380 119.950 0.184 0.000 2.693 130 F HA 0.844 5.365 4.527 -0.010 0.000 0.309 130 F C -0.941 175.037 175.800 0.297 0.000 1.129 130 F CA -0.520 57.616 58.000 0.226 0.000 0.948 130 F CB 1.546 40.723 39.000 0.294 0.000 1.315 130 F HN 0.590 nan 8.300 nan 0.000 0.447 131 T N 1.516 116.414 114.554 0.573 0.000 2.861 131 T HA 0.568 4.913 4.350 -0.008 0.000 0.287 131 T C -2.447 172.426 174.700 0.289 0.000 1.003 131 T CA -1.940 60.443 62.100 0.470 0.000 0.977 131 T CB 1.903 71.027 68.868 0.426 0.000 0.996 131 T HN 0.495 nan 8.240 nan 0.000 0.448 132 P HA 0.067 nan 4.420 nan 0.000 0.222 132 P C -0.114 177.018 177.300 -0.280 0.000 1.153 132 P CA 0.538 63.203 63.100 -0.725 0.000 0.798 132 P CB 0.162 31.547 31.700 -0.525 0.000 0.796 133 Q N 0.526 120.351 119.800 0.041 0.000 2.364 133 Q HA 0.066 4.401 4.340 -0.008 0.000 0.267 133 Q C 1.225 177.341 176.000 0.193 0.000 0.999 133 Q CA 0.505 56.392 55.803 0.140 0.000 0.886 133 Q CB 0.309 29.210 28.738 0.271 0.000 1.243 133 Q HN 0.254 nan 8.270 nan 0.000 0.415 134 K N -0.663 119.832 120.400 0.159 0.000 2.374 134 K HA 0.177 4.492 4.320 -0.008 0.000 0.202 134 K C -0.240 176.479 176.600 0.199 0.000 1.040 134 K CA 0.002 56.397 56.287 0.179 0.000 1.085 134 K CB 0.563 33.140 32.500 0.129 0.000 0.873 134 K HN 0.607 nan 8.250 nan 0.000 0.539 135 T N -2.158 112.486 114.554 0.150 0.000 2.903 135 T HA 0.278 4.623 4.350 -0.008 0.000 0.299 135 T C 0.531 175.078 174.700 -0.254 0.000 1.093 135 T CA -1.003 61.111 62.100 0.024 0.000 1.002 135 T CB 1.771 70.636 68.868 -0.005 0.000 1.127 135 T HN -0.005 nan 8.240 nan 0.000 0.488 136 L N 0.871 121.740 121.223 -0.591 0.000 2.083 136 L HA 0.095 4.430 4.340 -0.008 0.000 0.209 136 L C 2.459 179.121 176.870 -0.347 0.000 1.083 136 L CA 2.144 56.441 54.840 -0.906 0.000 0.752 136 L CB -0.891 40.753 42.059 -0.691 0.000 0.899 136 L HN 0.928 nan 8.230 nan 0.000 0.433 137 E N 0.373 120.451 120.200 -0.203 0.000 2.058 137 E HA -0.260 4.085 4.350 -0.008 0.000 0.194 137 E C 2.031 178.593 176.600 -0.063 0.000 0.997 137 E CA 2.010 58.342 56.400 -0.113 0.000 0.801 137 E CB -0.155 29.501 29.700 -0.073 0.000 0.746 137 E HN 0.655 nan 8.360 nan 0.000 0.450 138 E N -0.656 119.530 120.200 -0.022 0.000 2.371 138 E HA 0.039 4.385 4.350 -0.008 0.000 0.194 138 E C -0.145 176.518 176.600 0.106 0.000 1.012 138 E CA -0.180 56.240 56.400 0.033 0.000 0.860 138 E CB -0.219 29.507 29.700 0.044 0.000 0.811 138 E HN 0.199 nan 8.360 nan 0.000 0.502 139 F N 2.048 121.953 119.950 -0.076 0.000 2.548 139 F HA -0.204 4.321 4.527 -0.004 0.000 0.403 139 F C 0.837 176.720 175.800 0.139 0.000 1.004 139 F CA 0.888 58.904 58.000 0.027 0.000 1.177 139 F CB 0.288 39.229 39.000 -0.098 0.000 0.974 139 F HN -0.017 nan 8.300 nan 0.000 0.541 140 Q N 2.671 122.388 119.800 -0.138 0.000 2.589 140 Q HA 0.144 4.479 4.340 -0.008 0.000 0.216 140 Q C -0.527 175.245 176.000 -0.379 0.000 0.774 140 Q CA -0.043 55.631 55.803 -0.215 0.000 0.909 140 Q CB 0.676 29.375 28.738 -0.065 0.000 1.283 140 Q HN 0.562 nan 8.270 nan 0.000 0.597 141 D N 0.681 120.947 120.400 -0.223 0.000 2.350 141 D HA 0.479 5.114 4.640 -0.008 0.000 0.238 141 D C -0.797 175.419 176.300 -0.140 0.000 0.989 141 D CA -0.403 53.423 54.000 -0.291 0.000 0.921 141 D CB 2.927 43.505 40.800 -0.370 0.000 1.297 141 D HN -0.159 nan 8.370 nan 0.000 0.490 142 V N 1.380 121.096 119.914 -0.330 0.000 2.656 142 V HA 0.334 4.450 4.120 -0.008 0.000 0.307 142 V C -1.282 174.474 176.094 -0.564 0.000 1.051 142 V CA -0.766 61.415 62.300 -0.198 0.000 0.893 142 V CB 1.486 33.288 31.823 -0.035 0.000 0.999 142 V HN 0.425 nan 8.190 nan 0.000 0.426 143 Y N 4.260 124.296 120.300 -0.440 0.000 2.328 143 Y HA 0.645 5.189 4.550 -0.009 0.000 0.336 143 Y C -0.106 175.465 175.900 -0.549 0.000 0.960 143 Y CA -0.662 57.056 58.100 -0.637 0.000 1.134 143 Y CB 1.737 39.495 38.460 -1.170 0.000 1.166 143 Y HN 0.400 nan 8.280 nan 0.000 0.464 144 L N 4.816 125.922 121.223 -0.194 0.000 2.296 144 L HA 0.601 4.936 4.340 -0.008 0.000 0.286 144 L C -0.810 176.005 176.870 -0.091 0.000 1.023 144 L CA -1.093 53.675 54.840 -0.120 0.000 0.812 144 L CB 1.261 43.276 42.059 -0.073 0.000 1.223 144 L HN 0.323 nan 8.230 nan 0.000 0.421 145 V N 4.649 124.523 119.914 -0.068 0.000 2.370 145 V HA 0.499 4.614 4.120 -0.008 0.000 0.283 145 V C 0.205 176.300 176.094 0.002 0.000 1.023 145 V CA -0.237 62.026 62.300 -0.062 0.000 0.857 145 V CB 1.470 33.251 31.823 -0.070 0.000 0.985 145 V HN 0.762 nan 8.190 nan 0.000 0.443 146 M N 2.192 121.796 119.600 0.006 0.000 2.755 146 M HA 0.500 4.976 4.480 -0.008 0.000 0.298 146 M C -0.051 176.267 176.300 0.029 0.000 1.251 146 M CA -0.651 54.663 55.300 0.024 0.000 0.817 146 M CB 1.894 34.506 32.600 0.020 0.000 1.760 146 M HN 0.629 nan 8.290 nan 0.000 0.473 147 E N 1.298 121.515 120.200 0.029 0.000 2.413 147 E HA 0.140 4.485 4.350 -0.008 0.000 0.263 147 E C -1.594 175.020 176.600 0.023 0.000 1.015 147 E CA -0.300 56.117 56.400 0.028 0.000 0.916 147 E CB 0.827 30.538 29.700 0.017 0.000 0.947 147 E HN 0.454 nan 8.360 nan 0.000 0.440 148 L N 4.894 126.134 121.223 0.029 0.000 2.292 148 L HA 0.277 4.612 4.340 -0.008 0.000 0.284 148 L C -0.580 176.299 176.870 0.016 0.000 1.065 148 L CA -0.107 54.749 54.840 0.026 0.000 0.806 148 L CB 1.146 43.230 42.059 0.041 0.000 1.175 148 L HN 0.613 nan 8.230 nan 0.000 0.431 149 M N 2.457 122.062 119.600 0.007 0.000 2.811 149 M HA 0.355 4.830 4.480 -0.008 0.000 0.303 149 M C 0.387 176.687 176.300 -0.000 0.000 1.227 149 M CA -0.423 54.875 55.300 -0.002 0.000 0.874 149 M CB 1.311 33.902 32.600 -0.014 0.000 1.681 149 M HN 0.520 nan 8.290 nan 0.000 0.500 150 D N 0.084 120.481 120.400 -0.005 0.000 2.355 150 D HA 0.401 5.036 4.640 -0.008 0.000 0.206 150 D C 0.011 176.306 176.300 -0.007 0.000 1.010 150 D CA 0.524 54.522 54.000 -0.003 0.000 0.875 150 D CB 0.941 41.740 40.800 -0.003 0.000 0.966 150 D HN 0.557 nan 8.370 nan 0.000 0.512 151 A N 0.799 123.611 122.820 -0.013 0.000 2.583 151 A HA 0.426 4.741 4.320 -0.008 0.000 0.292 151 A C -1.249 176.321 177.584 -0.024 0.000 1.045 151 A CA -0.923 51.105 52.037 -0.016 0.000 0.672 151 A CB 0.972 19.963 19.000 -0.015 0.000 1.283 151 A HN 0.091 nan 8.150 nan 0.000 0.419 152 N N -0.340 118.346 118.700 -0.023 0.000 2.447 152 N HA 0.462 5.197 4.740 -0.008 0.000 0.271 152 N C 0.429 175.917 175.510 -0.037 0.000 1.226 152 N CA -0.685 52.345 53.050 -0.033 0.000 0.980 152 N CB 0.334 38.804 38.487 -0.028 0.000 1.206 152 N HN 0.450 nan 8.380 nan 0.000 0.558 153 L N 0.141 121.333 121.223 -0.052 0.000 2.265 153 L HA 0.004 4.339 4.340 -0.008 0.000 0.215 153 L C 1.746 178.594 176.870 -0.037 0.000 1.117 153 L CA 1.047 55.854 54.840 -0.054 0.000 0.782 153 L CB -0.699 41.310 42.059 -0.084 0.000 0.914 153 L HN 0.807 nan 8.230 nan 0.000 0.441 154 C N -0.833 118.450 119.300 -0.029 0.000 2.413 154 C HA -0.222 4.233 4.460 -0.008 0.000 0.277 154 C C 2.695 177.682 174.990 -0.006 0.000 1.265 154 C CA 1.049 60.062 59.018 -0.009 0.000 1.752 154 C CB -0.806 26.935 27.740 0.001 0.000 1.998 154 C HN 0.609 nan 8.230 nan 0.000 0.489 155 Q N -0.335 119.458 119.800 -0.012 0.000 2.123 155 Q HA -0.109 4.226 4.340 -0.008 0.000 0.199 155 Q C 2.261 178.255 176.000 -0.011 0.000 0.966 155 Q CA 1.269 57.064 55.803 -0.012 0.000 0.845 155 Q CB -0.258 28.472 28.738 -0.014 0.000 0.907 155 Q HN 0.559 nan 8.270 nan 0.000 0.439 156 V N 1.334 121.242 119.914 -0.010 0.000 2.407 156 V HA -0.259 3.856 4.120 -0.008 0.000 0.248 156 V C 2.143 178.250 176.094 0.021 0.000 1.055 156 V CA 1.511 63.809 62.300 -0.003 0.000 1.049 156 V CB -0.491 31.326 31.823 -0.011 0.000 0.662 156 V HN 0.365 nan 8.190 nan 0.000 0.455 157 I N -0.264 120.321 120.570 0.025 0.000 2.208 157 I HA -0.329 3.836 4.170 -0.008 0.000 0.245 157 I C 2.513 178.694 176.117 0.105 0.000 1.097 157 I CA 1.620 62.962 61.300 0.070 0.000 1.363 157 I CB -0.421 37.601 38.000 0.038 0.000 1.051 157 I HN 0.379 nan 8.210 nan 0.000 0.413 158 Q N 0.600 120.409 119.800 0.015 0.000 2.561 158 Q HA -0.078 4.257 4.340 -0.008 0.000 0.217 158 Q C 0.563 176.472 176.000 -0.151 0.000 0.980 158 Q CA 0.609 56.379 55.803 -0.056 0.000 0.927 158 Q CB -0.054 28.654 28.738 -0.049 0.000 0.980 158 Q HN 0.600 nan 8.270 nan 0.000 0.525 159 M N -2.160 117.380 119.600 -0.100 0.000 2.755 159 M HA 0.498 4.974 4.480 -0.008 0.000 0.298 159 M C -1.164 175.107 176.300 -0.049 0.000 1.251 159 M CA -0.924 54.295 55.300 -0.134 0.000 0.817 159 M CB 1.892 34.456 32.600 -0.059 0.000 1.760 159 M HN -0.295 nan 8.290 nan 0.000 0.473 160 E N 1.236 121.419 120.200 -0.029 0.000 2.204 160 E HA 0.682 5.028 4.350 -0.008 0.000 0.276 160 E C -1.432 175.195 176.600 0.045 0.000 0.974 160 E CA -0.683 55.768 56.400 0.086 0.000 0.815 160 E CB 2.451 32.179 29.700 0.048 0.000 1.119 160 E HN 0.511 nan 8.360 nan 0.000 0.393 161 L N 2.243 123.493 121.223 0.044 0.000 2.333 161 L HA 0.360 4.695 4.340 -0.008 0.000 0.269 161 L C 0.226 177.102 176.870 0.011 0.000 1.010 161 L CA -1.124 53.736 54.840 0.033 0.000 0.818 161 L CB 1.419 43.506 42.059 0.047 0.000 1.306 161 L HN 0.562 nan 8.230 nan 0.000 0.430 162 D N -0.728 119.693 120.400 0.035 0.000 2.354 162 D HA 0.037 4.672 4.640 -0.008 0.000 0.247 162 D C 0.560 176.902 176.300 0.071 0.000 1.138 162 D CA -0.513 53.507 54.000 0.033 0.000 0.958 162 D CB 1.035 41.892 40.800 0.095 0.000 1.144 162 D HN 0.526 nan 8.370 nan 0.000 0.458 163 H N 0.354 119.557 119.070 0.222 0.000 2.387 163 H HA -0.123 4.428 4.556 -0.008 0.000 0.299 163 H C 1.480 176.922 175.328 0.190 0.000 1.099 163 H CA 1.600 57.806 56.048 0.264 0.000 1.315 163 H CB 0.135 30.047 29.762 0.250 0.000 1.380 163 H HN 0.516 nan 8.280 nan 0.000 0.513 164 E N 0.661 121.046 120.200 0.307 0.000 2.031 164 E HA -0.101 4.244 4.350 -0.008 0.000 0.193 164 E C 2.505 179.309 176.600 0.339 0.000 0.994 164 E CA 0.793 57.404 56.400 0.351 0.000 0.800 164 E CB -0.144 29.729 29.700 0.289 0.000 0.752 164 E HN 0.339 nan 8.360 nan 0.000 0.447 165 R N -0.084 120.537 120.500 0.203 0.000 2.070 165 R HA -0.075 4.260 4.340 -0.008 0.000 0.233 165 R C 2.503 178.894 176.300 0.152 0.000 1.137 165 R CA 1.706 57.892 56.100 0.142 0.000 0.945 165 R CB -0.402 29.954 30.300 0.093 0.000 0.845 165 R HN 0.201 nan 8.270 nan 0.000 0.430 166 M N 0.899 120.597 119.600 0.164 0.000 2.106 166 M HA -0.223 4.252 4.480 -0.008 0.000 0.259 166 M C 2.185 178.617 176.300 0.219 0.000 1.068 166 M CA 2.316 57.722 55.300 0.178 0.000 1.100 166 M CB -0.083 32.653 32.600 0.227 0.000 1.351 166 M HN 0.229 nan 8.290 nan 0.000 0.404 167 S N -0.853 114.987 115.700 0.233 0.000 2.383 167 S HA -0.202 4.264 4.470 -0.008 0.000 0.227 167 S C 1.832 176.637 174.600 0.342 0.000 1.026 167 S CA 1.039 59.365 58.200 0.209 0.000 0.981 167 S CB -1.055 62.088 63.200 -0.096 0.000 0.818 167 S HN 0.674 nan 8.310 nan 0.000 0.472 168 Y N 2.536 122.818 120.300 -0.030 0.000 2.200 168 Y HA 0.125 4.670 4.550 -0.008 0.000 0.290 168 Y C 1.987 177.741 175.900 -0.243 0.000 1.137 168 Y CA 0.775 58.483 58.100 -0.654 0.000 1.163 168 Y CB -0.566 37.282 38.460 -1.019 0.000 0.988 168 Y HN 0.205 nan 8.280 nan 0.000 0.518 169 L N -0.777 120.351 121.223 -0.159 0.000 2.046 169 L HA -0.253 4.082 4.340 -0.008 0.000 0.208 169 L C 2.414 179.196 176.870 -0.146 0.000 1.077 169 L CA 1.337 56.054 54.840 -0.205 0.000 0.747 169 L CB -0.688 41.320 42.059 -0.086 0.000 0.896 169 L HN 0.258 nan 8.230 nan 0.000 0.432 170 L N -1.694 119.520 121.223 -0.015 0.000 2.093 170 L HA -0.245 4.090 4.340 -0.008 0.000 0.208 170 L C 2.596 179.486 176.870 0.033 0.000 1.085 170 L CA 1.036 55.892 54.840 0.027 0.000 0.755 170 L CB -0.586 41.553 42.059 0.134 0.000 0.904 170 L HN 0.188 nan 8.230 nan 0.000 0.435 171 Y N 1.095 121.372 120.300 -0.037 0.000 2.145 171 Y HA -0.314 4.232 4.550 -0.008 0.000 0.286 171 Y C 2.609 178.442 175.900 -0.112 0.000 1.145 171 Y CA 1.741 59.841 58.100 -0.000 0.000 1.148 171 Y CB -0.311 38.209 38.460 0.101 0.000 0.981 171 Y HN 0.189 nan 8.280 nan 0.000 0.507 172 Q N -0.565 119.027 119.800 -0.347 0.000 2.226 172 Q HA -0.206 4.129 4.340 -0.008 0.000 0.204 172 Q C 2.415 178.224 176.000 -0.318 0.000 0.975 172 Q CA 1.699 57.254 55.803 -0.413 0.000 0.866 172 Q CB -0.189 28.285 28.738 -0.440 0.000 0.915 172 Q HN 0.592 nan 8.270 nan 0.000 0.440 173 M N 0.238 119.684 119.600 -0.257 0.000 2.123 173 M HA -0.131 4.344 4.480 -0.008 0.000 0.263 173 M C 1.806 177.972 176.300 -0.224 0.000 1.069 173 M CA 1.360 56.531 55.300 -0.216 0.000 1.133 173 M CB 0.157 32.658 32.600 -0.166 0.000 1.356 173 M HN 0.209 nan 8.290 nan 0.000 0.415 174 L N -1.108 119.990 121.223 -0.207 0.000 2.141 174 L HA -0.245 4.090 4.340 -0.008 0.000 0.209 174 L C 2.668 179.383 176.870 -0.259 0.000 1.094 174 L CA 0.709 55.436 54.840 -0.187 0.000 0.763 174 L CB -0.680 41.321 42.059 -0.096 0.000 0.908 174 L HN 0.512 nan 8.230 nan 0.000 0.437 175 C N 0.315 119.394 119.300 -0.367 0.000 2.429 175 C HA -0.092 4.363 4.460 -0.008 0.000 0.277 175 C C 2.886 177.671 174.990 -0.341 0.000 1.262 175 C CA 1.077 59.870 59.018 -0.375 0.000 1.733 175 C CB -1.163 26.269 27.740 -0.513 0.000 2.010 175 C HN 0.667 nan 8.230 nan 0.000 0.483 176 G N 0.004 108.615 108.800 -0.315 0.000 2.408 176 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.217 176 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.217 176 G C 1.524 176.230 174.900 -0.323 0.000 1.150 176 G CA 0.933 45.822 45.100 -0.352 0.000 0.776 176 G HN 0.578 nan 8.290 nan 0.000 0.542 177 I N 0.255 120.633 120.570 -0.321 0.000 2.394 177 I HA -0.109 4.057 4.170 -0.008 0.000 0.251 177 I C 2.684 178.475 176.117 -0.543 0.000 1.136 177 I CA 1.085 62.132 61.300 -0.421 0.000 1.425 177 I CB -0.089 37.666 38.000 -0.409 0.000 1.079 177 I HN 0.139 nan 8.210 nan 0.000 0.425 178 K N 0.233 120.427 120.400 -0.343 0.000 2.097 178 K HA -0.257 4.058 4.320 -0.008 0.000 0.205 178 K C 2.223 178.769 176.600 -0.091 0.000 1.050 178 K CA 1.500 57.676 56.287 -0.186 0.000 0.938 178 K CB -0.098 32.344 32.500 -0.096 0.000 0.718 178 K HN 0.291 nan 8.250 nan 0.000 0.442 179 H N 0.809 119.706 119.070 -0.287 0.000 2.357 179 H HA -0.014 4.537 4.556 -0.008 0.000 0.301 179 H C 1.909 177.177 175.328 -0.100 0.000 1.082 179 H CA 1.669 57.570 56.048 -0.245 0.000 1.342 179 H CB -0.124 29.295 29.762 -0.572 0.000 1.389 179 H HN 0.103 nan 8.280 nan 0.000 0.511 180 L N -0.703 120.466 121.223 -0.090 0.000 2.083 180 L HA -0.212 4.123 4.340 -0.008 0.000 0.209 180 L C 2.332 179.267 176.870 0.109 0.000 1.083 180 L CA 1.587 56.427 54.840 0.001 0.000 0.752 180 L CB -0.543 41.544 42.059 0.047 0.000 0.899 180 L HN 0.538 nan 8.230 nan 0.000 0.433 181 H N -1.021 118.038 119.070 -0.018 0.000 2.357 181 H HA -0.133 4.418 4.556 -0.009 0.000 0.301 181 H C 2.466 177.787 175.328 -0.011 0.000 1.082 181 H CA 1.272 57.324 56.048 0.008 0.000 1.342 181 H CB 0.150 29.926 29.762 0.023 0.000 1.389 181 H HN 0.384 nan 8.280 nan 0.000 0.511 182 S N 0.462 116.215 115.700 0.088 0.000 2.547 182 S HA 0.040 4.505 4.470 -0.008 0.000 0.235 182 S C 1.754 176.335 174.600 -0.031 0.000 0.980 182 S CA 0.515 58.728 58.200 0.021 0.000 0.941 182 S CB 0.170 63.373 63.200 0.006 0.000 0.763 182 S HN 0.403 nan 8.310 nan 0.000 0.532 183 A N 0.114 122.902 122.820 -0.054 0.000 2.465 183 A HA 0.666 4.981 4.320 -0.008 0.000 0.255 183 A C 1.543 179.130 177.584 0.004 0.000 1.274 183 A CA 0.175 52.177 52.037 -0.058 0.000 0.920 183 A CB -0.804 18.129 19.000 -0.113 0.000 1.033 183 A HN 1.409 nan 8.150 nan 0.000 0.516 184 G N -0.449 108.368 108.800 0.029 0.000 2.162 184 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.260 184 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.260 184 G C 0.091 175.030 174.900 0.066 0.000 0.976 184 G CA 0.526 45.649 45.100 0.038 0.000 0.655 184 G HN 0.508 nan 8.290 nan 0.000 0.533 185 I N 0.831 121.462 120.570 0.103 0.000 2.359 185 I HA 0.524 4.689 4.170 -0.008 0.000 0.294 185 I C 0.371 176.617 176.117 0.216 0.000 0.987 185 I CA -0.838 60.549 61.300 0.144 0.000 1.225 185 I CB 1.479 39.586 38.000 0.179 0.000 1.366 185 I HN -0.048 nan 8.210 nan 0.000 0.466 186 I N 5.748 126.423 120.570 0.175 0.000 2.466 186 I HA 0.176 4.341 4.170 -0.008 0.000 0.279 186 I C 1.188 177.400 176.117 0.158 0.000 1.033 186 I CA -0.515 60.901 61.300 0.192 0.000 1.123 186 I CB 1.098 39.158 38.000 0.100 0.000 1.237 186 I HN 0.701 nan 8.210 nan 0.000 0.460 187 H N 6.628 125.770 119.070 0.120 0.000 2.296 187 H HA -0.186 4.366 4.556 -0.008 0.000 0.291 187 H C 1.055 176.383 175.328 0.001 0.000 1.074 187 H CA 2.702 58.782 56.048 0.054 0.000 1.176 187 H CB 0.358 30.136 29.762 0.026 0.000 1.357 187 H HN 0.572 nan 8.280 nan 0.000 0.520 188 R N -1.029 119.585 120.500 0.190 0.000 3.840 188 R HA -0.195 4.140 4.340 -0.008 0.000 0.464 188 R C -0.174 176.213 176.300 0.145 0.000 0.986 188 R CA 1.184 57.314 56.100 0.051 0.000 1.305 188 R CB -1.418 28.777 30.300 -0.175 0.000 1.950 188 R HN 0.407 nan 8.270 nan 0.000 0.526 189 D N 0.140 120.745 120.400 0.342 0.000 2.760 189 D HA 0.233 4.869 4.640 -0.008 0.000 0.314 189 D C -0.466 176.001 176.300 0.278 0.000 1.464 189 D CA -0.209 53.963 54.000 0.287 0.000 0.797 189 D CB 0.482 41.388 40.800 0.176 0.000 1.149 189 D HN 0.107 nan 8.370 nan 0.000 0.455 190 L N 1.842 123.136 121.223 0.119 0.000 2.462 190 L HA 0.245 4.580 4.340 -0.008 0.000 0.272 190 L C 0.399 177.163 176.870 -0.177 0.000 1.166 190 L CA 0.527 55.261 54.840 -0.176 0.000 0.880 190 L CB 0.400 42.294 42.059 -0.274 0.000 1.142 190 L HN 0.103 nan 8.230 nan 0.000 0.473 191 K N 2.372 122.608 120.400 -0.272 0.000 2.555 191 K HA 0.486 4.801 4.320 -0.008 0.000 0.279 191 K C -2.654 173.726 176.600 -0.367 0.000 0.986 191 K CA -1.702 54.270 56.287 -0.524 0.000 0.880 191 K CB 1.253 33.566 32.500 -0.311 0.000 1.474 191 K HN -0.084 nan 8.250 nan 0.000 0.433 192 P HA -0.214 nan 4.420 nan 0.000 0.218 192 P C 1.006 178.239 177.300 -0.112 0.000 1.148 192 P CA 1.592 64.573 63.100 -0.198 0.000 0.822 192 P CB 0.094 31.710 31.700 -0.140 0.000 0.784 193 S N -1.721 113.934 115.700 -0.076 0.000 2.453 193 S HA -0.053 4.412 4.470 -0.008 0.000 0.231 193 S C 1.575 176.153 174.600 -0.037 0.000 1.005 193 S CA 0.870 59.052 58.200 -0.030 0.000 0.949 193 S CB -1.016 62.190 63.200 0.011 0.000 0.774 193 S HN 0.075 nan 8.310 nan 0.000 0.510 194 N N 0.988 119.651 118.700 -0.061 0.000 2.383 194 N HA 0.388 5.123 4.740 -0.008 0.000 0.192 194 N C -0.501 174.955 175.510 -0.091 0.000 1.141 194 N CA 0.186 53.203 53.050 -0.055 0.000 0.851 194 N CB 0.065 38.527 38.487 -0.041 0.000 0.976 194 N HN 0.516 nan 8.380 nan 0.000 0.465 195 I N 0.323 120.832 120.570 -0.102 0.000 2.545 195 I HA 0.334 4.499 4.170 -0.008 0.000 0.292 195 I C -0.489 175.577 176.117 -0.085 0.000 1.040 195 I CA -1.161 60.071 61.300 -0.113 0.000 1.068 195 I CB 2.272 40.186 38.000 -0.144 0.000 1.251 195 I HN -0.287 nan 8.210 nan 0.000 0.424 196 V N 4.247 124.113 119.914 -0.080 0.000 3.001 196 V HA 0.918 5.033 4.120 -0.008 0.000 0.314 196 V C -0.479 175.574 176.094 -0.067 0.000 1.099 196 V CA -0.723 61.541 62.300 -0.061 0.000 0.989 196 V CB 1.808 33.605 31.823 -0.043 0.000 1.040 196 V HN 0.595 nan 8.190 nan 0.000 0.434 197 V N -0.460 119.422 119.914 -0.053 0.000 3.159 197 V HA 0.763 4.878 4.120 -0.008 0.000 0.308 197 V C -0.723 175.351 176.094 -0.032 0.000 1.190 197 V CA -0.877 61.391 62.300 -0.053 0.000 1.037 197 V CB 2.062 33.851 31.823 -0.056 0.000 1.060 197 V HN 1.069 nan 8.190 nan 0.000 0.437 198 K N 0.338 120.722 120.400 -0.026 0.000 2.313 198 K HA 0.585 4.900 4.320 -0.008 0.000 0.235 198 K C 1.037 177.635 176.600 -0.004 0.000 1.035 198 K CA -0.320 55.960 56.287 -0.011 0.000 0.868 198 K CB 2.075 34.571 32.500 -0.007 0.000 1.232 198 K HN 0.743 nan 8.250 nan 0.000 0.459 199 S N 1.393 117.094 115.700 0.001 0.000 2.370 199 S HA -0.177 4.288 4.470 -0.008 0.000 0.226 199 S C 1.070 175.675 174.600 0.009 0.000 1.033 199 S CA 1.984 60.187 58.200 0.004 0.000 1.011 199 S CB -0.356 62.846 63.200 0.003 0.000 0.852 199 S HN 0.781 nan 8.310 nan 0.000 0.457 200 D N 0.209 120.617 120.400 0.012 0.000 2.348 200 D HA 0.022 4.657 4.640 -0.008 0.000 0.248 200 D C 0.540 176.870 176.300 0.049 0.000 1.142 200 D CA 0.028 54.039 54.000 0.018 0.000 0.904 200 D CB -1.132 39.678 40.800 0.016 0.000 0.901 200 D HN 0.315 nan 8.370 nan 0.000 0.523 201 C N -0.921 118.409 119.300 0.050 0.000 4.400 201 C HA -0.199 4.256 4.460 -0.008 0.000 0.275 201 C C 0.813 175.839 174.990 0.061 0.000 1.391 201 C CA 0.908 59.981 59.018 0.092 0.000 1.816 201 C CB -2.881 24.975 27.740 0.193 0.000 1.404 201 C HN 0.680 nan 8.230 nan 0.000 0.754 202 T N 0.060 114.625 114.554 0.018 0.000 2.913 202 T HA 0.527 4.872 4.350 -0.008 0.000 0.297 202 T C -0.441 174.189 174.700 -0.117 0.000 1.029 202 T CA 0.168 62.233 62.100 -0.059 0.000 1.104 202 T CB 0.623 69.475 68.868 -0.027 0.000 0.964 202 T HN 0.572 nan 8.240 nan 0.000 0.532 203 L N 3.813 124.928 121.223 -0.180 0.000 2.401 203 L HA 0.768 5.103 4.340 -0.008 0.000 0.266 203 L C -1.088 175.696 176.870 -0.144 0.000 0.991 203 L CA -0.740 54.000 54.840 -0.168 0.000 0.818 203 L CB 1.713 43.638 42.059 -0.223 0.000 1.321 203 L HN 0.657 nan 8.230 nan 0.000 0.413 204 K N 4.718 125.046 120.400 -0.121 0.000 2.498 204 K HA 0.542 4.858 4.320 -0.008 0.000 0.254 204 K C -1.399 175.127 176.600 -0.123 0.000 0.933 204 K CA -0.517 55.705 56.287 -0.109 0.000 0.806 204 K CB 2.542 34.995 32.500 -0.078 0.000 1.301 204 K HN 0.466 nan 8.250 nan 0.000 0.432 205 I N 4.212 124.694 120.570 -0.147 0.000 2.472 205 I HA 0.122 4.288 4.170 -0.008 0.000 0.290 205 I C 1.001 177.022 176.117 -0.161 0.000 1.016 205 I CA -0.374 60.819 61.300 -0.177 0.000 1.348 205 I CB 0.716 38.575 38.000 -0.236 0.000 1.417 205 I HN 0.474 nan 8.210 nan 0.000 0.521 206 L N 3.445 124.596 121.223 -0.120 0.000 2.080 206 L HA 0.038 4.373 4.340 -0.008 0.000 0.209 206 L C 1.089 177.899 176.870 -0.100 0.000 1.178 206 L CA 0.057 54.849 54.840 -0.079 0.000 1.430 206 L CB -0.370 41.670 42.059 -0.032 0.000 1.236 206 L HN 0.716 nan 8.230 nan 0.000 0.736 207 D N -0.292 120.108 120.400 0.002 0.000 2.325 207 D HA -0.166 4.469 4.640 -0.008 0.000 0.237 207 D C 0.188 176.454 176.300 -0.056 0.000 1.328 207 D CA 0.401 54.438 54.000 0.062 0.000 0.918 207 D CB 0.508 41.359 40.800 0.085 0.000 1.156 207 D HN 0.142 nan 8.370 nan 0.000 0.485 208 F N -1.034 118.873 119.950 -0.072 0.000 2.653 208 F HA 0.376 4.899 4.527 -0.005 0.000 0.304 208 F C 1.640 177.064 175.800 -0.626 0.000 1.092 208 F CA 0.627 58.520 58.000 -0.177 0.000 1.279 208 F CB 0.390 39.338 39.000 -0.088 0.000 1.044 208 F HN 0.810 nan 8.300 nan 0.000 0.564 209 G N 0.653 109.005 108.800 -0.747 0.000 2.615 209 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.218 209 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.218 209 G C -0.495 174.260 174.900 -0.241 0.000 1.339 209 G CA -0.785 43.853 45.100 -0.770 0.000 0.884 209 G HN 0.103 nan 8.290 nan 0.000 0.559 210 L N 0.612 121.743 121.223 -0.153 0.000 2.456 210 L HA 0.623 4.958 4.340 -0.008 0.000 0.257 210 L C 1.432 178.281 176.870 -0.035 0.000 1.162 210 L CA -0.298 54.503 54.840 -0.065 0.000 0.808 210 L CB 0.614 42.645 42.059 -0.045 0.000 1.136 210 L HN 1.183 nan 8.230 nan 0.000 0.466 218 F N 3.541 123.495 119.950 0.006 0.000 2.553 218 F HA 0.627 5.148 4.527 -0.009 0.000 0.356 218 F C -0.256 175.544 175.800 0.000 0.000 1.142 218 F CA 0.391 58.394 58.000 0.005 0.000 1.322 218 F CB 0.266 39.269 39.000 0.004 0.000 1.126 218 F HN 0.397 nan 8.300 nan 0.000 0.599 219 M N 7.854 126.793 119.600 -1.103 0.000 2.421 219 M HA 0.236 4.711 4.480 -0.008 0.000 0.287 219 M C -0.107 175.536 176.300 -1.095 0.000 1.183 219 M CA -0.301 54.419 55.300 -0.966 0.000 0.916 219 M CB 1.821 34.185 32.600 -0.392 0.000 1.701 219 M HN 0.883 nan 8.290 nan 0.000 0.470 220 M N -0.659 118.496 119.600 -0.743 0.000 2.268 220 M HA 0.214 4.689 4.480 -0.008 0.000 0.355 220 M C 0.320 176.505 176.300 -0.191 0.000 0.938 220 M CA -0.250 54.844 55.300 -0.343 0.000 1.025 220 M CB 0.583 33.111 32.600 -0.120 0.000 1.773 220 M HN 0.602 nan 8.290 nan 0.000 0.613 221 T N -0.411 114.009 114.554 -0.223 0.000 2.855 221 T HA 0.195 4.540 4.350 -0.008 0.000 0.322 221 T C -1.651 172.976 174.700 -0.122 0.000 1.088 221 T CA -0.571 61.429 62.100 -0.166 0.000 1.104 221 T CB -0.319 68.422 68.868 -0.210 0.000 0.996 221 T HN 0.101 nan 8.240 nan 0.000 0.549 222 P HA 0.006 nan 4.420 nan 0.000 0.222 222 P C 0.649 177.913 177.300 -0.060 0.000 1.142 222 P CA 1.462 64.523 63.100 -0.065 0.000 0.788 222 P CB -0.882 30.784 31.700 -0.057 0.000 0.767 223 Y N 0.673 120.924 120.300 -0.080 0.000 2.729 223 Y HA 0.252 4.797 4.550 -0.008 0.000 0.331 223 Y C 1.285 177.159 175.900 -0.043 0.000 1.208 223 Y CA -1.750 56.314 58.100 -0.060 0.000 1.521 223 Y CB -1.372 37.040 38.460 -0.081 0.000 1.233 223 Y HN -0.118 nan 8.280 nan 0.000 0.539 224 V N 2.747 122.650 119.914 -0.018 0.000 3.332 224 V HA 0.260 4.375 4.120 -0.008 0.000 0.305 224 V C 1.060 177.138 176.094 -0.026 0.000 1.114 224 V CA 0.028 62.320 62.300 -0.013 0.000 1.194 224 V CB 0.640 32.474 31.823 0.017 0.000 1.027 224 V HN 1.644 nan 8.190 nan 0.000 0.492 225 V N -1.197 118.683 119.914 -0.057 0.000 2.966 225 V HA 0.313 4.428 4.120 -0.008 0.000 0.378 225 V C 0.582 176.579 176.094 -0.162 0.000 1.279 225 V CA -0.227 62.026 62.300 -0.078 0.000 1.439 225 V CB -1.406 30.344 31.823 -0.122 0.000 1.451 225 V HN 0.956 nan 8.190 nan 0.000 0.570 226 T N 2.164 116.645 114.554 -0.121 0.000 2.934 226 T HA 0.509 4.854 4.350 -0.008 0.000 0.306 226 T C 1.061 175.682 174.700 -0.132 0.000 1.042 226 T CA 0.961 62.928 62.100 -0.222 0.000 1.145 226 T CB 0.925 69.816 68.868 0.039 0.000 0.982 226 T HN 1.045 nan 8.240 nan 0.000 0.544 227 R N 0.817 121.144 120.500 -0.288 0.000 2.402 227 R HA 0.198 4.533 4.340 -0.008 0.000 0.248 227 R C 0.914 177.230 176.300 0.026 0.000 0.657 227 R CA -0.291 55.820 56.100 0.017 0.000 0.883 227 R CB -1.483 28.958 30.300 0.234 0.000 1.556 227 R HN 0.731 nan 8.270 nan 0.000 0.499 228 Y N -0.417 119.898 120.300 0.024 0.000 2.333 228 Y HA -0.051 4.494 4.550 -0.008 0.000 0.290 228 Y C 1.457 177.261 175.900 -0.160 0.000 1.144 228 Y CA 1.813 59.819 58.100 -0.158 0.000 1.228 228 Y CB -0.304 37.854 38.460 -0.504 0.000 0.985 228 Y HN 0.497 nan 8.280 nan 0.000 0.542 229 Y N -0.728 119.831 120.300 0.431 0.000 2.458 229 Y HA 0.215 4.760 4.550 -0.008 0.000 0.256 229 Y C 0.629 176.804 175.900 0.459 0.000 1.159 229 Y CA -0.796 57.561 58.100 0.428 0.000 1.261 229 Y CB 0.184 38.812 38.460 0.279 0.000 1.119 229 Y HN -0.266 nan 8.280 nan 0.000 0.524 230 R N 1.744 122.500 120.500 0.427 0.000 2.347 230 R HA 0.357 4.692 4.340 -0.008 0.000 0.304 230 R C 0.331 176.668 176.300 0.061 0.000 1.072 230 R CA -0.293 55.956 56.100 0.248 0.000 0.980 230 R CB 0.344 30.735 30.300 0.152 0.000 0.986 230 R HN 0.187 nan 8.270 nan 0.000 0.448 231 A N 6.004 128.774 122.820 -0.084 0.000 2.520 231 A HA 0.170 4.485 4.320 -0.008 0.000 0.235 231 A C -1.214 176.081 177.584 -0.481 0.000 1.065 231 A CA -0.906 50.776 52.037 -0.592 0.000 0.764 231 A CB 0.020 18.899 19.000 -0.202 0.000 1.002 231 A HN 0.436 nan 8.150 nan 0.000 0.502 232 P HA -0.251 nan 4.420 nan 0.000 0.215 232 P C 1.468 178.733 177.300 -0.058 0.000 1.163 232 P CA 1.874 64.812 63.100 -0.270 0.000 0.894 232 P CB 0.033 31.557 31.700 -0.294 0.000 0.791 233 E N -0.280 119.914 120.200 -0.010 0.000 2.118 233 E HA -0.136 4.209 4.350 -0.008 0.000 0.195 233 E C 1.828 178.448 176.600 0.035 0.000 0.992 233 E CA 1.471 57.913 56.400 0.070 0.000 0.804 233 E CB -1.448 28.326 29.700 0.123 0.000 0.741 233 E HN 0.115 nan 8.360 nan 0.000 0.458 234 V N 1.254 121.173 119.914 0.009 0.000 2.970 234 V HA -0.128 3.987 4.120 -0.008 0.000 0.260 234 V C 2.320 178.390 176.094 -0.040 0.000 1.100 234 V CA 1.006 63.314 62.300 0.013 0.000 1.122 234 V CB -0.426 31.373 31.823 -0.040 0.000 0.721 234 V HN 0.205 nan 8.190 nan 0.000 0.483 235 I N -0.472 120.063 120.570 -0.059 0.000 2.296 235 I HA -0.068 4.097 4.170 -0.008 0.000 0.242 235 I C 1.499 177.551 176.117 -0.107 0.000 1.087 235 I CA 1.194 62.449 61.300 -0.075 0.000 1.393 235 I CB -0.054 37.938 38.000 -0.014 0.000 1.093 235 I HN 0.186 nan 8.210 nan 0.000 0.421 236 L N 1.332 122.487 121.223 -0.114 0.000 2.718 236 L HA 0.241 4.576 4.340 -0.008 0.000 0.242 236 L C 1.405 178.203 176.870 -0.120 0.000 1.203 236 L CA 0.311 55.056 54.840 -0.158 0.000 1.011 236 L CB -0.901 41.029 42.059 -0.215 0.000 1.250 236 L HN 0.484 nan 8.230 nan 0.000 0.437 237 G N -0.394 108.353 108.800 -0.089 0.000 2.175 237 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.265 237 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.265 237 G C 0.491 175.362 174.900 -0.048 0.000 0.979 237 G CA 0.268 45.328 45.100 -0.066 0.000 0.663 237 G HN 0.359 nan 8.290 nan 0.000 0.533 238 M N 0.501 120.075 119.600 -0.043 0.000 2.207 238 M HA 0.417 4.892 4.480 -0.008 0.000 0.311 238 M C 1.554 177.858 176.300 0.006 0.000 1.127 238 M CA 0.704 55.982 55.300 -0.036 0.000 1.181 238 M CB 0.278 32.861 32.600 -0.027 0.000 1.409 238 M HN 0.250 nan 8.290 nan 0.000 0.461 239 G N 0.405 109.186 108.800 -0.031 0.000 2.616 239 G HA2 0.400 4.355 3.960 -0.008 0.000 0.268 239 G HA3 0.400 4.355 3.960 -0.008 0.000 0.268 239 G C -1.366 173.530 174.900 -0.006 0.000 1.213 239 G CA -0.340 44.705 45.100 -0.091 0.000 0.926 239 G HN 0.754 nan 8.290 nan 0.000 0.523 240 Y N -2.005 118.295 120.300 0.000 0.000 2.615 240 Y HA 0.776 5.320 4.550 -0.009 0.000 0.341 240 Y C -0.346 175.559 175.900 0.007 0.000 1.089 240 Y CA -1.689 56.419 58.100 0.013 0.000 1.049 240 Y CB 1.433 39.904 38.460 0.018 0.000 1.296 240 Y HN 0.813 nan 8.280 nan 0.000 0.470 241 K N -0.494 120.081 120.400 0.292 0.000 2.399 241 K HA 0.556 4.871 4.320 -0.008 0.000 0.260 241 K C -0.278 176.412 176.600 0.151 0.000 1.049 241 K CA -0.745 55.642 56.287 0.166 0.000 0.890 241 K CB 1.858 34.398 32.500 0.067 0.000 1.430 241 K HN 0.491 nan 8.250 nan 0.000 0.459 242 E N 1.213 121.404 120.200 -0.014 0.000 2.113 242 E HA -0.323 4.022 4.350 -0.008 0.000 0.210 242 E C 1.389 178.003 176.600 0.024 0.000 1.040 242 E CA 2.551 58.806 56.400 -0.243 0.000 0.847 242 E CB -0.596 28.906 29.700 -0.330 0.000 0.755 242 E HN 0.803 nan 8.360 nan 0.000 0.459 243 N N 1.094 119.864 118.700 0.117 0.000 2.635 243 N HA -0.117 4.618 4.740 -0.008 0.000 0.191 243 N C 1.493 177.130 175.510 0.212 0.000 1.155 243 N CA 0.765 53.927 53.050 0.185 0.000 0.927 243 N CB -0.255 38.328 38.487 0.160 0.000 0.976 243 N HN 0.196 nan 8.380 nan 0.000 0.448 244 V N 0.488 120.518 119.914 0.194 0.000 2.913 244 V HA -0.143 3.972 4.120 -0.008 0.000 0.260 244 V C 1.156 177.385 176.094 0.225 0.000 1.098 244 V CA 1.694 64.108 62.300 0.189 0.000 1.121 244 V CB -0.399 31.487 31.823 0.105 0.000 0.714 244 V HN 0.166 nan 8.190 nan 0.000 0.487 245 D N -0.251 120.291 120.400 0.237 0.000 2.249 245 D HA 0.002 4.637 4.640 -0.008 0.000 0.205 245 D C 2.087 178.505 176.300 0.197 0.000 0.962 245 D CA 0.639 54.772 54.000 0.222 0.000 0.860 245 D CB 0.105 41.051 40.800 0.245 0.000 0.955 245 D HN 0.371 nan 8.370 nan 0.000 0.505 246 I N 0.807 121.505 120.570 0.214 0.000 2.361 246 I HA -0.228 3.937 4.170 -0.008 0.000 0.251 246 I C 2.304 178.533 176.117 0.187 0.000 1.133 246 I CA 0.778 62.178 61.300 0.166 0.000 1.413 246 I CB -0.788 37.312 38.000 0.167 0.000 1.073 246 I HN 0.292 nan 8.210 nan 0.000 0.424 247 W N 1.925 123.295 121.300 0.118 0.000 2.358 247 W HA -0.203 4.452 4.660 -0.008 0.000 0.303 247 W C 2.453 179.079 176.519 0.179 0.000 1.208 247 W CA 1.653 59.087 57.345 0.149 0.000 1.274 247 W CB -0.268 29.282 29.460 0.150 0.000 1.138 247 W HN 0.083 nan 8.180 nan 0.000 0.515 248 S N 0.859 116.749 115.700 0.317 0.000 2.355 248 S HA -0.177 4.288 4.470 -0.008 0.000 0.222 248 S C 1.888 176.525 174.600 0.062 0.000 1.031 248 S CA 1.651 59.997 58.200 0.244 0.000 0.993 248 S CB -0.798 62.530 63.200 0.213 0.000 0.859 248 S HN 0.106 nan 8.310 nan 0.000 0.453 249 V N 1.909 121.833 119.914 0.016 0.000 2.392 249 V HA -0.176 3.939 4.120 -0.008 0.000 0.249 249 V C 2.608 178.661 176.094 -0.068 0.000 1.059 249 V CA 1.936 64.211 62.300 -0.042 0.000 1.051 249 V CB -1.550 30.252 31.823 -0.036 0.000 0.658 249 V HN 0.595 nan 8.190 nan 0.000 0.455 250 G N -1.146 107.593 108.800 -0.102 0.000 2.421 250 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.216 250 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.216 250 G C 1.728 176.517 174.900 -0.184 0.000 1.171 250 G CA 1.347 46.341 45.100 -0.176 0.000 0.775 250 G HN 0.547 nan 8.290 nan 0.000 0.543 251 C N 0.248 119.445 119.300 -0.170 0.000 2.425 251 C HA 0.090 4.545 4.460 -0.008 0.000 0.277 251 C C 2.830 177.861 174.990 0.068 0.000 1.280 251 C CA 0.380 59.379 59.018 -0.031 0.000 1.744 251 C CB -0.924 26.963 27.740 0.244 0.000 1.989 251 C HN 0.463 nan 8.230 nan 0.000 0.491 252 I N 0.259 120.852 120.570 0.039 0.000 2.353 252 I HA -0.209 3.956 4.170 -0.008 0.000 0.248 252 I C 2.626 178.706 176.117 -0.063 0.000 1.119 252 I CA 1.363 62.650 61.300 -0.022 0.000 1.417 252 I CB -0.429 37.503 38.000 -0.114 0.000 1.078 252 I HN 0.362 nan 8.210 nan 0.000 0.421 253 M N 0.766 120.312 119.600 -0.090 0.000 2.132 253 M HA -0.115 4.360 4.480 -0.008 0.000 0.263 253 M C 2.184 178.376 176.300 -0.180 0.000 1.065 253 M CA 2.230 57.460 55.300 -0.117 0.000 1.122 253 M CB -0.430 32.093 32.600 -0.128 0.000 1.365 253 M HN 0.243 nan 8.290 nan 0.000 0.411 254 G N -0.269 108.415 108.800 -0.194 0.000 2.422 254 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.218 254 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.218 254 G C 1.321 176.171 174.900 -0.084 0.000 1.146 254 G CA 1.019 46.009 45.100 -0.182 0.000 0.769 254 G HN 0.658 nan 8.290 nan 0.000 0.547 255 E N -0.335 119.812 120.200 -0.088 0.000 2.152 255 E HA -0.006 4.339 4.350 -0.008 0.000 0.192 255 E C 2.447 178.971 176.600 -0.126 0.000 0.983 255 E CA 0.418 56.769 56.400 -0.082 0.000 0.818 255 E CB -0.129 29.572 29.700 0.003 0.000 0.758 255 E HN 0.457 nan 8.360 nan 0.000 0.467 256 M N -0.315 119.205 119.600 -0.133 0.000 2.319 256 M HA -0.103 4.372 4.480 -0.008 0.000 0.265 256 M C 1.961 178.058 176.300 -0.337 0.000 1.068 256 M CA 0.646 55.863 55.300 -0.137 0.000 1.118 256 M CB 0.351 32.902 32.600 -0.082 0.000 1.395 256 M HN 0.048 nan 8.290 nan 0.000 0.435 257 V N -0.206 119.460 119.914 -0.414 0.000 2.374 257 V HA -0.131 3.984 4.120 -0.008 0.000 0.241 257 V C 2.274 177.894 176.094 -0.791 0.000 1.034 257 V CA 1.565 63.496 62.300 -0.615 0.000 1.037 257 V CB -0.532 30.944 31.823 -0.579 0.000 0.682 257 V HN 0.436 nan 8.190 nan 0.000 0.463 258 R N -0.666 119.560 120.500 -0.457 0.000 2.193 258 R HA -0.082 4.253 4.340 -0.008 0.000 0.213 258 R C 0.730 176.856 176.300 -0.289 0.000 1.055 258 R CA 0.961 56.866 56.100 -0.325 0.000 0.995 258 R CB -0.134 30.078 30.300 -0.145 0.000 0.893 258 R HN 0.734 nan 8.270 nan 0.000 0.459 259 H N -1.292 117.726 119.070 -0.086 0.000 2.862 259 H HA -0.149 4.402 4.556 -0.008 0.000 0.290 259 H C -0.998 174.282 175.328 -0.081 0.000 1.211 259 H CA 1.150 57.151 56.048 -0.077 0.000 1.140 259 H CB -1.335 28.382 29.762 -0.076 0.000 1.341 259 H HN 0.239 nan 8.280 nan 0.000 0.392 260 K N 0.148 120.525 120.400 -0.039 0.000 2.542 260 K HA 0.433 4.748 4.320 -0.008 0.000 0.259 260 K C -0.410 176.108 176.600 -0.138 0.000 0.932 260 K CA -0.862 55.376 56.287 -0.082 0.000 0.820 260 K CB 2.301 34.740 32.500 -0.102 0.000 1.345 260 K HN 0.044 nan 8.250 nan 0.000 0.432 261 I N 4.504 124.968 120.570 -0.177 0.000 2.742 261 I HA -0.154 4.011 4.170 -0.008 0.000 0.287 261 I C 1.553 177.468 176.117 -0.337 0.000 1.186 261 I CA 0.247 61.386 61.300 -0.267 0.000 1.417 261 I CB 0.189 37.931 38.000 -0.431 0.000 1.377 261 I HN 0.573 nan 8.210 nan 0.000 0.556 262 L N 6.382 127.337 121.223 -0.446 0.000 2.046 262 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 262 L C 0.335 176.721 176.870 -0.807 0.000 1.077 262 L CA 1.661 56.047 54.840 -0.757 0.000 0.747 262 L CB -0.253 41.069 42.059 -1.227 0.000 0.896 262 L HN 0.485 nan 8.230 nan 0.000 0.432 263 F N -0.399 119.482 119.950 -0.116 0.000 2.451 263 F HA 0.368 4.890 4.527 -0.008 0.000 0.367 263 F C -2.370 173.406 175.800 -0.041 0.000 1.100 263 F CA -3.179 54.794 58.000 -0.046 0.000 1.171 263 F CB 0.056 39.097 39.000 0.069 0.000 1.405 263 F HN -0.250 nan 8.300 nan 0.000 0.482 264 P HA 0.292 nan 4.420 nan 0.000 0.280 264 P C 0.154 177.567 177.300 0.188 0.000 1.300 264 P CA -0.067 63.004 63.100 -0.050 0.000 0.785 264 P CB 1.136 32.760 31.700 -0.127 0.000 0.874 265 G N 2.978 112.032 108.800 0.424 0.000 2.683 265 G HA2 0.236 4.191 3.960 -0.008 0.000 0.299 265 G HA3 0.236 4.191 3.960 -0.008 0.000 0.299 265 G C 0.585 175.566 174.900 0.135 0.000 1.432 265 G CA -0.540 44.700 45.100 0.234 0.000 0.978 265 G HN 0.208 nan 8.290 nan 0.000 0.513 266 R N 0.481 121.021 120.500 0.067 0.000 2.073 266 R HA -0.007 4.328 4.340 -0.008 0.000 0.234 266 R C 0.351 176.573 176.300 -0.130 0.000 1.134 266 R CA 1.944 58.041 56.100 -0.004 0.000 0.952 266 R CB 0.041 30.346 30.300 0.009 0.000 0.850 266 R HN 0.787 nan 8.270 nan 0.000 0.433 267 D N -3.259 117.065 120.400 -0.127 0.000 2.601 267 D HA 0.091 4.726 4.640 -0.008 0.000 0.230 267 D C -0.108 176.086 176.300 -0.176 0.000 1.106 267 D CA -0.776 53.069 54.000 -0.258 0.000 0.873 267 D CB 0.356 41.096 40.800 -0.100 0.000 1.515 267 D HN -0.131 nan 8.370 nan 0.000 0.468 268 Y N 0.332 120.650 120.300 0.030 0.000 2.348 268 Y HA -0.177 4.368 4.550 -0.008 0.000 0.285 268 Y C 1.770 177.731 175.900 0.101 0.000 1.173 268 Y CA 0.643 58.772 58.100 0.048 0.000 1.263 268 Y CB -0.527 37.937 38.460 0.008 0.000 0.974 268 Y HN 0.424 nan 8.280 nan 0.000 0.547 269 I N -0.159 120.531 120.570 0.200 0.000 2.277 269 I HA -0.215 3.951 4.170 -0.008 0.000 0.243 269 I C 2.176 178.456 176.117 0.272 0.000 1.094 269 I CA 1.613 63.043 61.300 0.215 0.000 1.393 269 I CB -1.116 36.959 38.000 0.126 0.000 1.078 269 I HN 0.218 nan 8.210 nan 0.000 0.417 270 D N 0.593 121.099 120.400 0.177 0.000 2.178 270 D HA -0.243 4.392 4.640 -0.008 0.000 0.201 270 D C 2.200 178.602 176.300 0.171 0.000 0.980 270 D CA 1.256 55.350 54.000 0.158 0.000 0.842 270 D CB 0.017 40.876 40.800 0.097 0.000 0.948 270 D HN 0.288 nan 8.370 nan 0.000 0.472 271 Q N -0.747 119.165 119.800 0.186 0.000 2.050 271 Q HA -0.151 4.184 4.340 -0.008 0.000 0.202 271 Q C 2.014 178.125 176.000 0.185 0.000 0.980 271 Q CA 1.162 57.084 55.803 0.198 0.000 0.840 271 Q CB -0.476 28.390 28.738 0.213 0.000 0.898 271 Q HN 0.586 nan 8.270 nan 0.000 0.424 272 W N 1.431 122.779 121.300 0.079 0.000 2.341 272 W HA -0.229 4.426 4.660 -0.008 0.000 0.283 272 W C 1.128 177.677 176.519 0.049 0.000 1.215 272 W CA 1.230 58.607 57.345 0.055 0.000 1.211 272 W CB -0.143 29.395 29.460 0.130 0.000 1.131 272 W HN 0.278 nan 8.180 nan 0.000 0.552 273 N N 0.716 119.432 118.700 0.026 0.000 2.109 273 N HA -0.165 4.570 4.740 -0.008 0.000 0.188 273 N C 1.681 177.062 175.510 -0.215 0.000 1.034 273 N CA 1.442 54.442 53.050 -0.084 0.000 0.846 273 N CB -0.593 37.942 38.487 0.080 0.000 1.010 273 N HN 0.081 nan 8.380 nan 0.000 0.425 274 K N 1.152 121.499 120.400 -0.089 0.000 2.113 274 K HA -0.059 4.256 4.320 -0.008 0.000 0.208 274 K C 2.163 178.720 176.600 -0.072 0.000 1.047 274 K CA 0.549 56.815 56.287 -0.035 0.000 0.928 274 K CB -0.772 31.804 32.500 0.127 0.000 0.716 274 K HN 0.064 nan 8.250 nan 0.000 0.446 275 V N 2.132 121.865 119.914 -0.302 0.000 2.237 275 V HA -0.235 3.880 4.120 -0.008 0.000 0.245 275 V C 2.390 178.195 176.094 -0.482 0.000 1.046 275 V CA 1.467 63.414 62.300 -0.587 0.000 1.007 275 V CB -0.411 30.951 31.823 -0.768 0.000 0.638 275 V HN 0.131 nan 8.190 nan 0.000 0.445 276 I N 0.100 120.268 120.570 -0.670 0.000 2.286 276 I HA -0.202 3.963 4.170 -0.008 0.000 0.248 276 I C 2.482 178.338 176.117 -0.436 0.000 1.115 276 I CA 1.414 62.408 61.300 -0.510 0.000 1.392 276 I CB -1.470 36.273 38.000 -0.429 0.000 1.065 276 I HN 0.466 nan 8.210 nan 0.000 0.418 277 E N 0.491 120.303 120.200 -0.647 0.000 2.058 277 E HA -0.279 4.066 4.350 -0.008 0.000 0.194 277 E C 2.240 178.606 176.600 -0.390 0.000 0.997 277 E CA 1.575 57.504 56.400 -0.786 0.000 0.801 277 E CB -0.079 29.229 29.700 -0.652 0.000 0.746 277 E HN 0.534 nan 8.360 nan 0.000 0.450 278 Q N -0.063 119.589 119.800 -0.247 0.000 2.089 278 Q HA 0.041 4.376 4.340 -0.008 0.000 0.195 278 Q C 2.064 177.960 176.000 -0.174 0.000 0.963 278 Q CA 0.763 56.456 55.803 -0.182 0.000 0.834 278 Q CB 0.255 28.934 28.738 -0.098 0.000 0.906 278 Q HN 0.222 nan 8.270 nan 0.000 0.452 279 L N -0.772 120.378 121.223 -0.121 0.000 2.509 279 L HA 0.234 4.569 4.340 -0.008 0.000 0.222 279 L C 0.738 177.567 176.870 -0.067 0.000 1.123 279 L CA 0.265 55.052 54.840 -0.089 0.000 0.856 279 L CB -0.344 41.717 42.059 0.004 0.000 0.985 279 L HN 0.346 nan 8.230 nan 0.000 0.456 280 G N 0.060 108.806 108.800 -0.090 0.000 2.712 280 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.683 280 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.683 280 G C -0.293 174.602 174.900 -0.008 0.000 1.320 280 G CA -0.735 44.358 45.100 -0.010 0.000 0.847 280 G HN -0.052 nan 8.290 nan 0.000 0.553 281 T N 3.068 117.662 114.554 0.067 0.000 2.907 281 T HA 0.527 4.872 4.350 -0.008 0.000 0.298 281 T C -1.533 173.217 174.700 0.083 0.000 1.017 281 T CA 0.023 62.175 62.100 0.087 0.000 1.118 281 T CB 0.946 69.884 68.868 0.118 0.000 0.948 281 T HN 0.565 nan 8.240 nan 0.000 0.531 282 P HA 0.165 nan 4.420 nan 0.000 0.270 282 P C -0.168 177.232 177.300 0.167 0.000 1.223 282 P CA -0.652 62.506 63.100 0.097 0.000 0.785 282 P CB 0.168 31.967 31.700 0.166 0.000 0.923 283 C N 1.011 120.401 119.300 0.150 0.000 2.644 283 C HA 0.204 4.659 4.460 -0.008 0.000 0.417 283 C C -1.103 174.007 174.990 0.200 0.000 1.304 283 C CA -1.251 57.859 59.018 0.153 0.000 2.035 283 C CB -0.447 27.369 27.740 0.126 0.000 2.673 283 C HN 0.480 nan 8.230 nan 0.000 0.602 284 P HA -0.148 nan 4.420 nan 0.000 0.217 284 P C 1.932 179.300 177.300 0.113 0.000 1.158 284 P CA 3.436 66.604 63.100 0.113 0.000 0.887 284 P CB -0.117 31.628 31.700 0.075 0.000 0.792 285 E N -0.862 119.408 120.200 0.116 0.000 2.086 285 E HA -0.295 4.050 4.350 -0.008 0.000 0.200 285 E C 1.793 178.467 176.600 0.123 0.000 1.012 285 E CA 1.862 58.323 56.400 0.102 0.000 0.812 285 E CB -1.971 27.794 29.700 0.107 0.000 0.743 285 E HN 0.275 nan 8.360 nan 0.000 0.453 286 F N 1.308 121.288 119.950 0.049 0.000 2.063 286 F HA -0.265 4.257 4.527 -0.008 0.000 0.298 286 F C 2.474 178.296 175.800 0.037 0.000 1.109 286 F CA 2.774 60.806 58.000 0.052 0.000 1.212 286 F CB -0.288 38.761 39.000 0.080 0.000 0.973 286 F HN 0.156 nan 8.300 nan 0.000 0.480 287 M N 0.538 120.129 119.600 -0.015 0.000 2.106 287 M HA -0.269 4.206 4.480 -0.008 0.000 0.259 287 M C 1.932 178.138 176.300 -0.157 0.000 1.068 287 M CA 1.875 57.102 55.300 -0.122 0.000 1.100 287 M CB -1.574 31.044 32.600 0.030 0.000 1.351 287 M HN 0.214 nan 8.290 nan 0.000 0.404 288 K N 0.672 121.022 120.400 -0.084 0.000 2.286 288 K HA -0.147 4.168 4.320 -0.008 0.000 0.203 288 K C 1.778 178.308 176.600 -0.117 0.000 1.045 288 K CA 1.087 57.331 56.287 -0.072 0.000 0.935 288 K CB -0.233 32.249 32.500 -0.030 0.000 0.737 288 K HN 0.476 nan 8.250 nan 0.000 0.460 289 K N 0.474 120.757 120.400 -0.196 0.000 2.426 289 K HA 0.095 4.410 4.320 -0.008 0.000 0.193 289 K C 0.416 176.858 176.600 -0.263 0.000 1.028 289 K CA 0.156 56.312 56.287 -0.219 0.000 1.047 289 K CB 0.151 32.507 32.500 -0.240 0.000 0.821 289 K HN 0.098 nan 8.250 nan 0.000 0.513 290 L N 1.952 122.996 121.223 -0.298 0.000 2.371 290 L HA 0.094 4.429 4.340 -0.008 0.000 0.272 290 L C 0.628 177.404 176.870 -0.157 0.000 1.124 290 L CA -0.545 54.142 54.840 -0.256 0.000 0.816 290 L CB 0.751 42.648 42.059 -0.269 0.000 1.129 290 L HN 0.028 nan 8.230 nan 0.000 0.448 291 Q N 4.382 124.102 119.800 -0.134 0.000 2.479 291 Q HA -0.011 4.324 4.340 -0.008 0.000 0.267 291 Q C -1.476 174.476 176.000 -0.080 0.000 1.071 291 Q CA -0.657 55.088 55.803 -0.096 0.000 0.935 291 Q CB 0.333 29.018 28.738 -0.089 0.000 1.295 291 Q HN 0.274 nan 8.270 nan 0.000 0.476 292 P HA -0.170 nan 4.420 nan 0.000 0.215 292 P C 0.532 177.810 177.300 -0.037 0.000 1.157 292 P CA 1.739 64.812 63.100 -0.045 0.000 0.868 292 P CB 0.090 31.767 31.700 -0.037 0.000 0.788 293 T N 0.039 114.569 114.554 -0.041 0.000 2.803 293 T HA -0.071 4.274 4.350 -0.008 0.000 0.269 293 T C 1.946 176.628 174.700 -0.029 0.000 1.052 293 T CA 1.524 63.603 62.100 -0.035 0.000 1.136 293 T CB -0.706 68.132 68.868 -0.050 0.000 0.864 293 T HN -0.060 nan 8.240 nan 0.000 0.467 294 V N 0.963 120.845 119.914 -0.052 0.000 2.341 294 V HA 0.030 4.145 4.120 -0.008 0.000 0.240 294 V C 2.463 178.536 176.094 -0.034 0.000 1.035 294 V CA 1.133 63.400 62.300 -0.054 0.000 1.033 294 V CB -0.639 31.113 31.823 -0.118 0.000 0.678 294 V HN 0.258 nan 8.190 nan 0.000 0.464 295 R N 0.837 121.294 120.500 -0.072 0.000 2.174 295 R HA -0.272 4.063 4.340 -0.008 0.000 0.253 295 R C 2.224 178.509 176.300 -0.026 0.000 1.165 295 R CA 2.081 58.141 56.100 -0.067 0.000 0.984 295 R CB -0.437 29.817 30.300 -0.076 0.000 0.873 295 R HN 0.610 nan 8.270 nan 0.000 0.456 296 N N -0.063 118.635 118.700 -0.003 0.000 2.080 296 N HA -0.232 4.503 4.740 -0.008 0.000 0.189 296 N C 1.694 177.229 175.510 0.041 0.000 1.036 296 N CA 1.658 54.718 53.050 0.017 0.000 0.846 296 N CB -0.430 38.072 38.487 0.025 0.000 1.015 296 N HN 0.326 nan 8.380 nan 0.000 0.423 297 Y N 1.731 121.999 120.300 -0.054 0.000 2.181 297 Y HA -0.138 4.407 4.550 -0.008 0.000 0.288 297 Y C 2.335 178.217 175.900 -0.030 0.000 1.146 297 Y CA 1.479 59.552 58.100 -0.044 0.000 1.164 297 Y CB -0.502 37.914 38.460 -0.073 0.000 0.982 297 Y HN -0.123 nan 8.280 nan 0.000 0.515 298 V N 0.795 120.634 119.914 -0.124 0.000 2.261 298 V HA -0.288 3.827 4.120 -0.008 0.000 0.246 298 V C 2.128 178.195 176.094 -0.045 0.000 1.047 298 V CA 2.372 64.582 62.300 -0.149 0.000 1.015 298 V CB -0.673 31.087 31.823 -0.104 0.000 0.642 298 V HN 0.406 nan 8.190 nan 0.000 0.446 299 E N 0.270 120.456 120.200 -0.025 0.000 2.338 299 E HA -0.118 4.227 4.350 -0.008 0.000 0.197 299 E C 1.098 177.679 176.600 -0.032 0.000 1.007 299 E CA 0.620 57.020 56.400 -0.001 0.000 0.849 299 E CB -0.108 29.594 29.700 0.003 0.000 0.774 299 E HN 0.565 nan 8.360 nan 0.000 0.506 300 N N 0.925 119.580 118.700 -0.075 0.000 2.251 300 N HA 0.052 4.787 4.740 -0.008 0.000 0.217 300 N C -0.189 175.243 175.510 -0.129 0.000 1.124 300 N CA 0.065 53.067 53.050 -0.080 0.000 0.843 300 N CB 0.498 38.952 38.487 -0.055 0.000 1.024 300 N HN -0.073 nan 8.380 nan 0.000 0.501 301 R N 1.345 121.754 120.500 -0.150 0.000 2.428 301 R HA 0.382 4.717 4.340 -0.008 0.000 0.294 301 R C -2.381 173.857 176.300 -0.103 0.000 1.000 301 R CA -1.682 54.330 56.100 -0.147 0.000 0.960 301 R CB 0.365 30.598 30.300 -0.112 0.000 1.076 301 R HN -0.096 nan 8.270 nan 0.000 0.475 302 P HA -0.106 nan 4.420 nan 0.000 0.257 302 P C -0.908 176.099 177.300 -0.488 0.000 1.162 302 P CA 0.386 63.303 63.100 -0.305 0.000 0.762 302 P CB 0.369 31.867 31.700 -0.337 0.000 0.753 303 K N 2.896 123.063 120.400 -0.388 0.000 2.180 303 K HA 0.227 4.542 4.320 -0.008 0.000 0.251 303 K C -0.925 175.373 176.600 -0.502 0.000 1.014 303 K CA -0.031 56.083 56.287 -0.289 0.000 0.913 303 K CB 0.283 32.706 32.500 -0.127 0.000 1.008 303 K HN 0.311 nan 8.250 nan 0.000 0.490 304 Y N -0.890 119.399 120.300 -0.019 0.000 2.552 304 Y HA 0.328 4.873 4.550 -0.008 0.000 0.337 304 Y C 0.326 176.208 175.900 -0.030 0.000 1.094 304 Y CA -0.566 57.513 58.100 -0.035 0.000 1.028 304 Y CB 2.086 40.507 38.460 -0.066 0.000 1.321 304 Y HN 0.685 nan 8.280 nan 0.000 0.456 305 A N 1.654 124.573 122.820 0.166 0.000 1.984 305 A HA 0.458 4.774 4.320 -0.008 0.000 0.214 305 A C 1.119 178.727 177.584 0.040 0.000 1.173 305 A CA 0.748 52.832 52.037 0.078 0.000 0.673 305 A CB -0.831 18.201 19.000 0.054 0.000 0.830 305 A HN 1.725 nan 8.150 nan 0.000 0.453 306 G N -0.535 108.273 108.800 0.014 0.000 3.138 306 G HA2 -0.012 3.943 3.960 -0.008 0.000 0.685 306 G HA3 -0.012 3.943 3.960 -0.008 0.000 0.685 306 G C -0.558 174.291 174.900 -0.086 0.000 0.995 306 G CA -0.270 44.787 45.100 -0.071 0.000 0.849 306 G HN 0.612 nan 8.290 nan 0.000 0.537 307 L N 2.467 123.608 121.223 -0.138 0.000 2.525 307 L HA 0.379 4.715 4.340 -0.008 0.000 0.278 307 L C 1.978 178.741 176.870 -0.179 0.000 1.218 307 L CA 0.783 55.534 54.840 -0.148 0.000 0.878 307 L CB -0.012 41.932 42.059 -0.193 0.000 1.127 307 L HN 0.983 nan 8.230 nan 0.000 0.492 308 T N -1.073 113.419 114.554 -0.104 0.000 2.734 308 T HA 0.071 4.416 4.350 -0.008 0.000 0.314 308 T C 1.160 175.794 174.700 -0.111 0.000 1.057 308 T CA -0.002 62.072 62.100 -0.043 0.000 1.047 308 T CB 0.210 69.097 68.868 0.032 0.000 0.991 308 T HN 0.309 nan 8.240 nan 0.000 0.540 309 F N 1.484 121.460 119.950 0.044 0.000 2.146 309 F HA 0.170 4.692 4.527 -0.008 0.000 0.298 309 F C -0.488 175.390 175.800 0.129 0.000 1.096 309 F CA 0.549 58.623 58.000 0.123 0.000 1.275 309 F CB -1.593 37.515 39.000 0.179 0.000 1.008 309 F HN 0.476 nan 8.300 nan 0.000 0.480 310 P HA -0.164 nan 4.420 nan 0.000 0.219 310 P C 1.078 178.427 177.300 0.083 0.000 1.146 310 P CA 1.787 64.989 63.100 0.169 0.000 0.808 310 P CB -0.016 31.751 31.700 0.112 0.000 0.779 311 K N -0.813 119.586 120.400 -0.002 0.000 2.076 311 K HA 0.039 4.354 4.320 -0.008 0.000 0.204 311 K C 1.988 178.474 176.600 -0.189 0.000 1.051 311 K CA 0.924 57.167 56.287 -0.074 0.000 0.949 311 K CB -0.577 31.869 32.500 -0.089 0.000 0.726 311 K HN 0.129 nan 8.250 nan 0.000 0.443 312 L N -0.097 120.919 121.223 -0.345 0.000 2.131 312 L HA -0.097 4.238 4.340 -0.008 0.000 0.210 312 L C 0.324 176.587 176.870 -1.012 0.000 1.092 312 L CA 0.972 55.355 54.840 -0.762 0.000 0.759 312 L CB -0.004 41.402 42.059 -1.089 0.000 0.903 312 L HN 0.065 nan 8.230 nan 0.000 0.435 313 F N -1.014 118.959 119.950 0.037 0.000 2.622 313 F HA 0.395 4.917 4.527 -0.008 0.000 0.338 313 F C -2.359 173.592 175.800 0.252 0.000 1.334 313 F CA -2.692 55.390 58.000 0.138 0.000 1.179 313 F CB -0.043 39.134 39.000 0.295 0.000 1.471 313 F HN -0.259 nan 8.300 nan 0.000 0.576 314 P HA 0.030 nan 4.420 nan 0.000 0.271 314 P C 0.835 178.331 177.300 0.325 0.000 1.233 314 P CA 0.021 63.240 63.100 0.198 0.000 0.789 314 P CB 1.024 32.773 31.700 0.082 0.000 0.951 315 D N 0.010 120.558 120.400 0.246 0.000 2.309 315 D HA -0.118 4.517 4.640 -0.008 0.000 0.212 315 D C 1.529 177.980 176.300 0.252 0.000 0.968 315 D CA 1.414 55.578 54.000 0.272 0.000 0.882 315 D CB -0.017 40.866 40.800 0.140 0.000 0.918 315 D HN 0.413 nan 8.370 nan 0.000 0.503 316 S N 0.287 116.084 115.700 0.162 0.000 2.447 316 S HA -0.061 4.404 4.470 -0.008 0.000 0.233 316 S C 2.068 176.713 174.600 0.075 0.000 1.006 316 S CA 0.358 58.619 58.200 0.102 0.000 0.957 316 S CB -0.351 62.884 63.200 0.058 0.000 0.773 316 S HN 0.266 nan 8.310 nan 0.000 0.507 317 L N -0.675 120.572 121.223 0.039 0.000 2.509 317 L HA 0.376 4.711 4.340 -0.008 0.000 0.222 317 L C -0.120 176.575 176.870 -0.291 0.000 1.123 317 L CA 0.098 54.838 54.840 -0.166 0.000 0.856 317 L CB -0.172 41.676 42.059 -0.351 0.000 0.985 317 L HN 0.222 nan 8.230 nan 0.000 0.456 318 F N -0.605 119.373 119.950 0.046 0.000 2.556 318 F HA 0.472 4.994 4.527 -0.008 0.000 0.327 318 F C -2.182 173.650 175.800 0.054 0.000 1.059 318 F CA -2.884 55.135 58.000 0.030 0.000 0.953 318 F CB 0.465 39.534 39.000 0.116 0.000 1.227 318 F HN -0.375 nan 8.300 nan 0.000 0.478 319 P HA 0.237 nan 4.420 nan 0.000 0.276 319 P C -0.690 176.766 177.300 0.260 0.000 1.243 319 P CA -0.017 63.199 63.100 0.193 0.000 0.768 319 P CB 0.997 32.781 31.700 0.140 0.000 0.856 320 A N 2.861 125.787 122.820 0.176 0.000 2.630 320 A HA 0.093 4.408 4.320 -0.008 0.000 0.290 320 A C 1.459 179.107 177.584 0.107 0.000 1.267 320 A CA -0.116 52.004 52.037 0.138 0.000 0.950 320 A CB -0.532 18.536 19.000 0.112 0.000 1.144 320 A HN 0.370 nan 8.150 nan 0.000 0.527 321 D N 1.320 121.792 120.400 0.119 0.000 2.154 321 D HA -0.143 4.492 4.640 -0.008 0.000 0.190 321 D C 1.406 177.755 176.300 0.082 0.000 1.003 321 D CA 2.188 56.246 54.000 0.096 0.000 0.849 321 D CB 0.192 41.058 40.800 0.109 0.000 0.942 321 D HN 0.620 nan 8.370 nan 0.000 0.446 322 S N -1.557 114.197 115.700 0.091 0.000 2.903 322 S HA 0.305 4.770 4.470 -0.008 0.000 0.314 322 S C 0.775 175.410 174.600 0.059 0.000 1.177 322 S CA -0.793 57.451 58.200 0.074 0.000 0.859 322 S CB 1.950 65.204 63.200 0.090 0.000 1.265 322 S HN -0.195 nan 8.310 nan 0.000 0.584 323 E N 0.563 120.796 120.200 0.053 0.000 2.072 323 E HA -0.085 4.260 4.350 -0.008 0.000 0.190 323 E C 1.781 178.390 176.600 0.014 0.000 0.982 323 E CA 1.577 57.993 56.400 0.027 0.000 0.803 323 E CB -0.695 29.021 29.700 0.027 0.000 0.755 323 E HN 0.825 nan 8.360 nan 0.000 0.453 324 H N 1.702 120.760 119.070 -0.019 0.000 2.319 324 H HA -0.070 4.481 4.556 -0.008 0.000 0.299 324 H C 1.697 176.988 175.328 -0.062 0.000 1.092 324 H CA 2.037 58.063 56.048 -0.036 0.000 1.302 324 H CB 0.078 29.828 29.762 -0.020 0.000 1.373 324 H HN -0.003 nan 8.280 nan 0.000 0.497 325 N N 0.239 118.892 118.700 -0.078 0.000 2.331 325 N HA -0.084 4.651 4.740 -0.008 0.000 0.180 325 N C 1.581 176.998 175.510 -0.156 0.000 1.019 325 N CA 0.877 53.869 53.050 -0.097 0.000 0.881 325 N CB -0.039 38.558 38.487 0.184 0.000 0.972 325 N HN 0.461 nan 8.380 nan 0.000 0.435 326 K N 0.252 120.597 120.400 -0.092 0.000 2.103 326 K HA -0.036 4.279 4.320 -0.008 0.000 0.204 326 K C 1.815 178.308 176.600 -0.179 0.000 1.052 326 K CA 0.471 56.705 56.287 -0.088 0.000 0.945 326 K CB -0.147 32.330 32.500 -0.038 0.000 0.722 326 K HN 0.065 nan 8.250 nan 0.000 0.443 327 L N 1.718 122.816 121.223 -0.209 0.000 2.056 327 L HA -0.111 4.224 4.340 -0.008 0.000 0.207 327 L C 1.885 178.571 176.870 -0.306 0.000 1.078 327 L CA 1.774 56.482 54.840 -0.220 0.000 0.749 327 L CB -0.165 41.781 42.059 -0.189 0.000 0.901 327 L HN -0.105 nan 8.230 nan 0.000 0.433 328 K N 0.162 120.274 120.400 -0.481 0.000 2.147 328 K HA 0.021 4.337 4.320 -0.008 0.000 0.205 328 K C 2.110 178.375 176.600 -0.558 0.000 1.049 328 K CA 1.273 57.242 56.287 -0.530 0.000 0.936 328 K CB -0.784 31.174 32.500 -0.903 0.000 0.722 328 K HN 0.477 nan 8.250 nan 0.000 0.446 329 A N 1.262 123.723 122.820 -0.597 0.000 1.969 329 A HA -0.136 4.179 4.320 -0.008 0.000 0.218 329 A C 2.293 179.463 177.584 -0.691 0.000 1.169 329 A CA 2.064 53.711 52.037 -0.651 0.000 0.635 329 A CB -0.472 18.245 19.000 -0.472 0.000 0.810 329 A HN 0.424 nan 8.150 nan 0.000 0.445 330 S N -0.545 114.911 115.700 -0.407 0.000 2.395 330 S HA -0.165 4.300 4.470 -0.008 0.000 0.225 330 S C 1.871 176.317 174.600 -0.256 0.000 1.027 330 S CA 1.088 59.116 58.200 -0.286 0.000 0.965 330 S CB -0.478 62.618 63.200 -0.174 0.000 0.812 330 S HN 0.666 nan 8.310 nan 0.000 0.482 331 Q N 1.011 120.671 119.800 -0.232 0.000 2.224 331 Q HA 0.131 4.467 4.340 -0.008 0.000 0.203 331 Q C 2.493 178.320 176.000 -0.289 0.000 0.970 331 Q CA 1.191 56.936 55.803 -0.097 0.000 0.865 331 Q CB -0.440 28.337 28.738 0.065 0.000 0.922 331 Q HN 0.785 nan 8.270 nan 0.000 0.445 332 A N 1.139 123.548 122.820 -0.685 0.000 1.897 332 A HA -0.135 4.181 4.320 -0.008 0.000 0.215 332 A C 2.012 179.282 177.584 -0.522 0.000 1.181 332 A CA 0.890 52.359 52.037 -0.946 0.000 0.620 332 A CB -0.304 18.131 19.000 -0.941 0.000 0.821 332 A HN 0.143 nan 8.150 nan 0.000 0.443 333 R N -0.565 119.678 120.500 -0.428 0.000 2.096 333 R HA -0.187 4.148 4.340 -0.008 0.000 0.235 333 R C 1.912 178.057 176.300 -0.259 0.000 1.127 333 R CA 1.769 57.732 56.100 -0.229 0.000 0.968 333 R CB -0.321 29.903 30.300 -0.126 0.000 0.861 333 R HN 0.672 nan 8.270 nan 0.000 0.440 334 D N 0.235 120.492 120.400 -0.237 0.000 2.097 334 D HA -0.176 4.459 4.640 -0.008 0.000 0.197 334 D C 1.845 177.978 176.300 -0.278 0.000 0.984 334 D CA 0.791 54.681 54.000 -0.185 0.000 0.826 334 D CB -0.011 40.790 40.800 0.001 0.000 0.973 334 D HN 0.069 nan 8.370 nan 0.000 0.460 335 L N 0.229 121.183 121.223 -0.448 0.000 2.012 335 L HA -0.080 4.255 4.340 -0.008 0.000 0.210 335 L C 2.202 178.838 176.870 -0.390 0.000 1.073 335 L CA 1.533 55.995 54.840 -0.631 0.000 0.748 335 L CB -0.636 40.970 42.059 -0.754 0.000 0.891 335 L HN 0.196 nan 8.230 nan 0.000 0.431 336 L N -0.564 120.433 121.223 -0.376 0.000 2.042 336 L HA -0.230 4.105 4.340 -0.008 0.000 0.210 336 L C 2.666 179.322 176.870 -0.357 0.000 1.076 336 L CA 1.647 56.310 54.840 -0.296 0.000 0.749 336 L CB -0.801 41.063 42.059 -0.324 0.000 0.893 336 L HN 0.559 nan 8.230 nan 0.000 0.432 337 S N -0.900 114.297 115.700 -0.838 0.000 2.474 337 S HA -0.152 4.313 4.470 -0.008 0.000 0.235 337 S C 1.766 176.074 174.600 -0.486 0.000 0.997 337 S CA 0.793 58.153 58.200 -1.400 0.000 0.949 337 S CB -0.193 62.085 63.200 -1.537 0.000 0.766 337 S HN 0.419 nan 8.310 nan 0.000 0.517 338 K N -0.061 120.167 120.400 -0.287 0.000 2.334 338 K HA 0.330 4.645 4.320 -0.008 0.000 0.195 338 K C 1.851 178.432 176.600 -0.032 0.000 1.045 338 K CA 0.507 56.727 56.287 -0.111 0.000 1.004 338 K CB -0.022 32.437 32.500 -0.068 0.000 0.837 338 K HN 0.439 nan 8.250 nan 0.000 0.510 339 M N 0.219 119.785 119.600 -0.056 0.000 2.552 339 M HA 0.095 4.570 4.480 -0.008 0.000 0.264 339 M C 0.683 177.005 176.300 0.038 0.000 1.159 339 M CA 0.649 55.951 55.300 0.004 0.000 1.176 339 M CB 0.308 32.878 32.600 -0.051 0.000 1.327 339 M HN -0.045 nan 8.290 nan 0.000 0.481 340 L N 2.374 123.606 121.223 0.015 0.000 2.480 340 L HA 0.218 4.554 4.340 -0.008 0.000 0.243 340 L C -0.871 176.177 176.870 0.297 0.000 1.315 340 L CA -0.512 54.332 54.840 0.008 0.000 1.231 340 L CB -0.442 41.681 42.059 0.108 0.000 1.444 340 L HN -0.043 nan 8.230 nan 0.000 0.409 341 V N 1.603 121.741 119.914 0.374 0.000 2.409 341 V HA 0.230 4.345 4.120 -0.008 0.000 0.291 341 V C 1.252 177.593 176.094 0.412 0.000 1.020 341 V CA -0.432 62.066 62.300 0.330 0.000 0.848 341 V CB 2.268 34.211 31.823 0.199 0.000 0.990 341 V HN 0.441 nan 8.190 nan 0.000 0.430 342 I N 1.889 122.595 120.570 0.227 0.000 2.179 342 I HA -0.116 4.049 4.170 -0.008 0.000 0.242 342 I C 1.145 177.094 176.117 -0.279 0.000 1.088 342 I CA 1.432 62.683 61.300 -0.081 0.000 1.357 342 I CB 0.117 37.958 38.000 -0.266 0.000 1.051 342 I HN 0.742 nan 8.210 nan 0.000 0.409 343 D N 1.827 122.051 120.400 -0.292 0.000 2.365 343 D HA 0.058 4.693 4.640 -0.008 0.000 0.237 343 D C -1.380 174.966 176.300 0.077 0.000 1.190 343 D CA -2.231 51.673 54.000 -0.160 0.000 0.867 343 D CB 0.962 41.725 40.800 -0.061 0.000 1.050 343 D HN 0.004 nan 8.370 nan 0.000 0.491 344 P HA -0.243 nan 4.420 nan 0.000 0.218 344 P C 1.080 178.466 177.300 0.142 0.000 1.146 344 P CA 0.999 64.194 63.100 0.158 0.000 0.813 344 P CB 0.136 31.936 31.700 0.166 0.000 0.778 345 A N 0.662 123.570 122.820 0.146 0.000 1.978 345 A HA -0.181 4.134 4.320 -0.008 0.000 0.220 345 A C 2.068 179.715 177.584 0.105 0.000 1.170 345 A CA 1.721 53.831 52.037 0.121 0.000 0.636 345 A CB -0.851 18.227 19.000 0.130 0.000 0.810 345 A HN 0.293 nan 8.150 nan 0.000 0.448 346 K N -1.333 119.131 120.400 0.107 0.000 2.355 346 K HA 0.131 4.446 4.320 -0.008 0.000 0.198 346 K C 0.817 177.475 176.600 0.097 0.000 1.039 346 K CA -0.341 56.001 56.287 0.092 0.000 1.075 346 K CB 0.460 33.010 32.500 0.084 0.000 0.870 346 K HN 0.332 nan 8.250 nan 0.000 0.540 347 R N 2.243 122.815 120.500 0.121 0.000 2.438 347 R HA 0.192 4.527 4.340 -0.008 0.000 0.287 347 R C -0.007 176.364 176.300 0.117 0.000 1.077 347 R CA -0.182 56.001 56.100 0.137 0.000 1.034 347 R CB 0.449 30.865 30.300 0.193 0.000 0.993 347 R HN 0.074 nan 8.270 nan 0.000 0.459 348 I N 2.620 123.251 120.570 0.101 0.000 2.993 348 I HA -0.050 4.115 4.170 -0.008 0.000 0.286 348 I C 0.203 176.388 176.117 0.113 0.000 1.215 348 I CA 0.454 61.812 61.300 0.096 0.000 1.393 348 I CB 0.833 38.882 38.000 0.081 0.000 1.371 348 I HN 0.844 nan 8.210 nan 0.000 0.602 349 S N 4.427 120.194 115.700 0.112 0.000 2.722 349 S HA 0.294 4.759 4.470 -0.008 0.000 0.292 349 S C 0.875 175.552 174.600 0.128 0.000 1.135 349 S CA -0.803 57.473 58.200 0.125 0.000 1.003 349 S CB 1.702 64.972 63.200 0.116 0.000 1.067 349 S HN 0.504 nan 8.310 nan 0.000 0.546 350 V N 1.301 121.301 119.914 0.144 0.000 2.332 350 V HA -0.169 3.946 4.120 -0.008 0.000 0.248 350 V C 2.146 178.316 176.094 0.126 0.000 1.055 350 V CA 2.261 64.633 62.300 0.119 0.000 1.038 350 V CB -0.946 30.944 31.823 0.112 0.000 0.651 350 V HN 0.862 nan 8.190 nan 0.000 0.450 351 D N -0.026 120.456 120.400 0.136 0.000 2.144 351 D HA -0.159 4.476 4.640 -0.008 0.000 0.199 351 D C 1.835 178.226 176.300 0.152 0.000 0.984 351 D CA 1.445 55.535 54.000 0.150 0.000 0.834 351 D CB -0.225 40.654 40.800 0.131 0.000 0.955 351 D HN 0.455 nan 8.370 nan 0.000 0.465 352 D N 0.493 120.972 120.400 0.132 0.000 2.162 352 D HA -0.001 4.634 4.640 -0.008 0.000 0.203 352 D C 2.092 178.491 176.300 0.164 0.000 0.967 352 D CA 0.814 54.890 54.000 0.127 0.000 0.840 352 D CB -0.210 40.655 40.800 0.107 0.000 0.972 352 D HN 0.087 nan 8.370 nan 0.000 0.482 353 A N 0.871 123.787 122.820 0.160 0.000 1.902 353 A HA -0.106 4.209 4.320 -0.008 0.000 0.217 353 A C 2.258 179.983 177.584 0.236 0.000 1.181 353 A CA 0.847 52.987 52.037 0.173 0.000 0.623 353 A CB -0.780 18.287 19.000 0.113 0.000 0.818 353 A HN 0.216 nan 8.150 nan 0.000 0.443 354 L N -0.569 120.798 121.223 0.239 0.000 2.456 354 L HA -0.120 4.215 4.340 -0.008 0.000 0.224 354 L C 2.023 179.131 176.870 0.397 0.000 1.148 354 L CA 0.577 55.624 54.840 0.344 0.000 0.825 354 L CB -0.199 42.062 42.059 0.336 0.000 0.937 354 L HN 0.430 nan 8.230 nan 0.000 0.450 355 Q N -1.954 118.002 119.800 0.259 0.000 2.319 355 Q HA 0.078 4.413 4.340 -0.008 0.000 0.209 355 Q C 0.569 176.639 176.000 0.116 0.000 0.884 355 Q CA 0.043 55.927 55.803 0.135 0.000 0.938 355 Q CB 0.101 28.867 28.738 0.047 0.000 1.098 355 Q HN 0.414 nan 8.270 nan 0.000 0.517 356 H N 2.741 121.876 119.070 0.109 0.000 3.001 356 H HA -0.018 4.533 4.556 -0.008 0.000 0.334 356 H C -1.605 173.776 175.328 0.089 0.000 1.034 356 H CA -0.969 55.133 56.048 0.089 0.000 1.420 356 H CB 1.310 31.138 29.762 0.110 0.000 1.405 356 H HN -0.158 nan 8.280 nan 0.000 0.593 357 P HA -0.240 nan 4.420 nan 0.000 0.218 357 P C 1.167 178.536 177.300 0.115 0.000 1.154 357 P CA 1.523 64.574 63.100 -0.082 0.000 0.872 357 P CB -0.209 31.377 31.700 -0.190 0.000 0.790 358 Y N -0.652 119.790 120.300 0.237 0.000 2.333 358 Y HA -0.148 4.397 4.550 -0.008 0.000 0.290 358 Y C 1.867 177.880 175.900 0.189 0.000 1.144 358 Y CA 1.325 59.544 58.100 0.198 0.000 1.228 358 Y CB -0.314 38.278 38.460 0.220 0.000 0.985 358 Y HN -0.123 nan 8.280 nan 0.000 0.542 359 I N -0.892 119.842 120.570 0.273 0.000 3.172 359 I HA -0.079 4.086 4.170 -0.008 0.000 0.278 359 I C 1.974 178.213 176.117 0.203 0.000 1.174 359 I CA 0.645 62.112 61.300 0.278 0.000 1.445 359 I CB -1.445 36.791 38.000 0.393 0.000 1.175 359 I HN 0.183 nan 8.210 nan 0.000 0.447 360 N N 1.982 120.776 118.700 0.157 0.000 2.182 360 N HA -0.195 4.540 4.740 -0.008 0.000 0.192 360 N C 1.773 177.254 175.510 -0.048 0.000 1.007 360 N CA 1.480 54.596 53.050 0.111 0.000 0.873 360 N CB -0.197 38.307 38.487 0.028 0.000 0.998 360 N HN 0.114 nan 8.380 nan 0.000 0.436 361 V N -0.891 118.865 119.914 -0.264 0.000 2.418 361 V HA -0.255 3.860 4.120 -0.008 0.000 0.258 361 V C 1.007 176.713 176.094 -0.646 0.000 1.088 361 V CA 2.017 63.975 62.300 -0.570 0.000 1.091 361 V CB -0.719 30.507 31.823 -0.994 0.000 0.669 361 V HN 0.520 nan 8.190 nan 0.000 0.461 362 W N -2.967 118.142 121.300 -0.318 0.000 3.102 362 W HA 0.396 5.051 4.660 -0.008 0.000 0.401 362 W C 0.623 176.698 176.519 -0.740 0.000 1.070 362 W CA -1.069 55.947 57.345 -0.549 0.000 1.921 362 W CB -0.422 28.600 29.460 -0.730 0.000 1.118 362 W HN 0.070 nan 8.180 nan 0.000 0.647 363 Y N 3.187 123.318 120.300 -0.282 0.000 2.597 363 Y HA 0.046 4.591 4.550 -0.008 0.000 0.336 363 Y C 0.395 176.337 175.900 0.071 0.000 1.216 363 Y CA 0.971 59.066 58.100 -0.008 0.000 1.463 363 Y CB 0.521 39.017 38.460 0.061 0.000 1.303 363 Y HN -0.090 nan 8.280 nan 0.000 0.576 364 D N 7.108 127.432 120.400 -0.127 0.000 2.452 364 D HA 0.179 4.815 4.640 -0.008 0.000 0.226 364 D C -2.502 173.765 176.300 -0.054 0.000 1.366 364 D CA -1.465 52.563 54.000 0.047 0.000 0.986 364 D CB 2.012 42.862 40.800 0.083 0.000 1.420 364 D HN 0.229 nan 8.370 nan 0.000 0.583 365 P HA -0.037 nan 4.420 nan 0.000 0.231 365 P C 0.652 178.006 177.300 0.090 0.000 1.154 365 P CA 0.816 64.023 63.100 0.178 0.000 0.762 365 P CB 0.423 32.265 31.700 0.236 0.000 0.790 366 A N -0.510 122.344 122.820 0.057 0.000 1.942 366 A HA -0.003 4.312 4.320 -0.008 0.000 0.209 366 A C 1.867 179.469 177.584 0.029 0.000 1.214 366 A CA 0.673 52.737 52.037 0.046 0.000 0.686 366 A CB -0.451 18.573 19.000 0.040 0.000 0.871 366 A HN 0.078 nan 8.150 nan 0.000 0.460 367 E N -0.489 119.721 120.200 0.016 0.000 2.481 367 E HA 0.083 4.428 4.350 -0.008 0.000 0.195 367 E C 1.317 177.934 176.600 0.027 0.000 1.047 367 E CA 0.547 56.954 56.400 0.011 0.000 0.867 367 E CB 0.351 30.067 29.700 0.028 0.000 0.858 367 E HN 0.393 nan 8.360 nan 0.000 0.513 368 V N 0.267 120.166 119.914 -0.024 0.000 2.939 368 V HA 0.018 4.133 4.120 -0.008 0.000 0.228 368 V C 0.495 176.620 176.094 0.051 0.000 1.162 368 V CA 0.326 62.602 62.300 -0.040 0.000 1.222 368 V CB 0.312 32.016 31.823 -0.197 0.000 1.053 368 V HN 0.041 nan 8.190 nan 0.000 0.504 369 E N 1.547 121.792 120.200 0.075 0.000 1.963 369 E HA 0.620 4.965 4.350 -0.008 0.000 0.274 369 E C -0.401 176.256 176.600 0.095 0.000 1.061 369 E CA 0.147 56.609 56.400 0.104 0.000 0.847 369 E CB 1.011 30.788 29.700 0.128 0.000 1.083 369 E HN 0.485 nan 8.360 nan 0.000 0.402 370 A N 4.034 126.918 122.820 0.107 0.000 2.594 370 A HA 0.641 4.956 4.320 -0.008 0.000 0.291 370 A C -2.669 174.987 177.584 0.120 0.000 1.105 370 A CA -1.497 50.603 52.037 0.105 0.000 0.694 370 A CB 1.223 20.284 19.000 0.102 0.000 1.291 370 A HN 0.205 nan 8.150 nan 0.000 0.410 371 P HA 0.404 nan 4.420 nan 0.000 0.274 371 P C -2.273 175.107 177.300 0.133 0.000 1.291 371 P CA -0.365 62.793 63.100 0.097 0.000 0.815 371 P CB -0.108 31.636 31.700 0.074 0.000 0.897 372 P HA 0.192 nan 4.420 nan 0.000 0.272 372 P C -2.257 175.095 177.300 0.087 0.000 1.254 372 P CA -1.014 62.155 63.100 0.115 0.000 0.795 372 P CB -0.861 30.801 31.700 -0.063 0.000 1.022 373 P HA 0.146 nan 4.420 nan 0.000 0.266 373 P C 0.107 177.428 177.300 0.034 0.000 1.193 373 P CA 0.319 63.459 63.100 0.067 0.000 0.770 373 P CB -0.084 31.656 31.700 0.067 0.000 0.836 380 L N 1.704 122.969 121.223 0.070 0.000 2.774 380 L HA 0.544 4.879 4.340 -0.008 0.000 0.284 380 L C -0.472 176.470 176.870 0.119 0.000 1.149 380 L CA -0.227 54.661 54.840 0.080 0.000 1.069 380 L CB -0.713 41.370 42.059 0.041 0.000 1.407 380 L HN 0.159 nan 8.230 nan 0.000 0.460 381 D N 2.748 123.272 120.400 0.206 0.000 2.393 381 D HA 0.580 5.215 4.640 -0.008 0.000 0.246 381 D C 1.202 177.588 176.300 0.144 0.000 1.275 381 D CA 0.886 54.999 54.000 0.189 0.000 0.979 381 D CB 0.851 41.815 40.800 0.273 0.000 1.101 381 D HN 0.739 nan 8.370 nan 0.000 0.505 382 E N -2.353 117.904 120.200 0.095 0.000 2.142 382 E HA 0.237 4.582 4.350 -0.008 0.000 0.181 382 E C 0.638 177.239 176.600 0.001 0.000 0.916 382 E CA 0.334 56.775 56.400 0.069 0.000 1.337 382 E CB -0.922 28.806 29.700 0.046 0.000 2.627 382 E HN 0.533 nan 8.360 nan 0.000 0.826 383 R N 1.474 121.917 120.500 -0.096 0.000 2.490 383 R HA 0.618 4.954 4.340 -0.008 0.000 0.280 383 R C 0.374 176.399 176.300 -0.458 0.000 1.077 383 R CA 0.205 56.148 56.100 -0.261 0.000 1.065 383 R CB -0.227 29.881 30.300 -0.321 0.000 1.003 383 R HN 0.754 nan 8.270 nan 0.000 0.470 384 E N 1.407 121.410 120.200 -0.328 0.000 2.366 384 E HA 0.350 4.695 4.350 -0.008 0.000 0.266 384 E C -0.603 175.669 176.600 -0.547 0.000 1.051 384 E CA -0.192 56.083 56.400 -0.207 0.000 0.884 384 E CB 0.781 30.469 29.700 -0.019 0.000 1.006 384 E HN 0.704 nan 8.360 nan 0.000 0.417 385 H N 0.649 119.591 119.070 -0.213 0.000 2.907 385 H HA 0.374 4.926 4.556 -0.006 0.000 0.361 385 H C -0.292 174.926 175.328 -0.184 0.000 1.194 385 H CA -0.403 55.332 56.048 -0.521 0.000 1.152 385 H CB 1.543 30.495 29.762 -1.350 0.000 1.867 385 H HN 0.825 nan 8.280 nan 0.000 0.561 386 T N -1.827 112.735 114.554 0.014 0.000 2.847 386 T HA 0.308 4.653 4.350 -0.008 0.000 0.279 386 T C 1.910 176.766 174.700 0.259 0.000 0.984 386 T CA -0.714 61.469 62.100 0.139 0.000 0.988 386 T CB 0.728 69.633 68.868 0.063 0.000 1.040 386 T HN 0.479 nan 8.240 nan 0.000 0.528 387 I N 1.338 122.077 120.570 0.282 0.000 2.113 387 I HA -0.297 3.868 4.170 -0.008 0.000 0.242 387 I C 2.916 179.158 176.117 0.209 0.000 1.064 387 I CA 2.447 63.936 61.300 0.316 0.000 1.320 387 I CB -0.557 37.579 38.000 0.226 0.000 1.028 387 I HN 0.929 nan 8.210 nan 0.000 0.406 388 E N 1.191 121.433 120.200 0.071 0.000 2.085 388 E HA -0.272 4.073 4.350 -0.008 0.000 0.194 388 E C 1.800 178.365 176.600 -0.058 0.000 0.994 388 E CA 1.567 57.948 56.400 -0.032 0.000 0.801 388 E CB -0.469 29.203 29.700 -0.046 0.000 0.743 388 E HN 0.594 nan 8.360 nan 0.000 0.453 389 E N 0.352 120.496 120.200 -0.093 0.000 2.107 389 E HA -0.126 4.219 4.350 -0.008 0.000 0.191 389 E C 1.819 178.283 176.600 -0.227 0.000 0.982 389 E CA 1.049 57.296 56.400 -0.256 0.000 0.809 389 E CB -0.268 29.166 29.700 -0.445 0.000 0.756 389 E HN 0.422 nan 8.360 nan 0.000 0.459 390 W N 1.929 123.201 121.300 -0.048 0.000 2.363 390 W HA -0.129 4.530 4.660 -0.002 0.000 0.296 390 W C 2.518 179.080 176.519 0.073 0.000 1.212 390 W CA 0.669 58.022 57.345 0.012 0.000 1.260 390 W CB 0.132 29.661 29.460 0.115 0.000 1.131 390 W HN -0.011 nan 8.180 nan 0.000 0.530 391 K N 1.022 121.582 120.400 0.267 0.000 2.097 391 K HA -0.236 4.079 4.320 -0.008 0.000 0.205 391 K C 1.872 178.588 176.600 0.193 0.000 1.050 391 K CA 1.794 58.159 56.287 0.130 0.000 0.938 391 K CB -0.210 32.014 32.500 -0.459 0.000 0.718 391 K HN 0.168 nan 8.250 nan 0.000 0.442 392 E N 0.503 120.736 120.200 0.055 0.000 2.112 392 E HA -0.107 4.239 4.350 -0.008 0.000 0.190 392 E C 2.085 178.729 176.600 0.072 0.000 0.979 392 E CA 0.434 56.856 56.400 0.036 0.000 0.814 392 E CB 0.026 29.694 29.700 -0.054 0.000 0.762 392 E HN 0.280 nan 8.360 nan 0.000 0.460 393 L N 0.737 121.969 121.223 0.014 0.000 2.012 393 L HA -0.205 4.130 4.340 -0.008 0.000 0.210 393 L C 2.513 179.486 176.870 0.172 0.000 1.073 393 L CA 1.131 55.958 54.840 -0.022 0.000 0.748 393 L CB -0.352 41.553 42.059 -0.255 0.000 0.891 393 L HN 0.280 nan 8.230 nan 0.000 0.431 394 I N -1.686 119.068 120.570 0.306 0.000 2.252 394 I HA -0.336 3.829 4.170 -0.008 0.000 0.245 394 I C 2.538 178.779 176.117 0.207 0.000 1.102 394 I CA 1.324 62.862 61.300 0.397 0.000 1.385 394 I CB -0.367 37.955 38.000 0.537 0.000 1.064 394 I HN 0.184 nan 8.210 nan 0.000 0.414 395 Y N 2.091 122.337 120.300 -0.090 0.000 2.097 395 Y HA -0.272 4.270 4.550 -0.013 0.000 0.282 395 Y C 2.506 178.252 175.900 -0.258 0.000 1.152 395 Y CA 1.714 59.473 58.100 -0.568 0.000 1.136 395 Y CB -0.198 37.856 38.460 -0.676 0.000 0.975 395 Y HN -0.043 nan 8.280 nan 0.000 0.498 396 K N -0.384 119.979 120.400 -0.061 0.000 2.147 396 K HA -0.229 4.086 4.320 -0.008 0.000 0.205 396 K C 2.011 178.564 176.600 -0.078 0.000 1.049 396 K CA 1.506 57.740 56.287 -0.089 0.000 0.936 396 K CB -0.134 32.373 32.500 0.012 0.000 0.722 396 K HN 0.252 nan 8.250 nan 0.000 0.446 397 E N 0.905 121.115 120.200 0.015 0.000 2.047 397 E HA -0.130 4.215 4.350 -0.008 0.000 0.191 397 E C 1.796 178.373 176.600 -0.038 0.000 0.987 397 E CA 1.150 57.580 56.400 0.050 0.000 0.799 397 E CB -0.138 29.669 29.700 0.179 0.000 0.752 397 E HN -0.022 nan 8.360 nan 0.000 0.449 398 V N 0.637 120.498 119.914 -0.088 0.000 2.343 398 V HA -0.233 3.882 4.120 -0.008 0.000 0.247 398 V C 2.265 178.262 176.094 -0.162 0.000 1.051 398 V CA 1.808 64.043 62.300 -0.108 0.000 1.036 398 V CB -0.464 31.281 31.823 -0.130 0.000 0.654 398 V HN 0.368 nan 8.190 nan 0.000 0.451 399 M N -0.845 118.564 119.600 -0.319 0.000 2.562 399 M HA 0.115 4.590 4.480 -0.008 0.000 0.257 399 M C 0.664 176.875 176.300 -0.148 0.000 1.099 399 M CA 0.356 55.480 55.300 -0.292 0.000 1.099 399 M CB -1.254 31.034 32.600 -0.521 0.000 1.427 399 M HN 0.505 nan 8.290 nan 0.000 0.489 400 N N 0.000 118.634 118.700 -0.110 0.000 1.763 400 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 400 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 400 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667