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 1i41_1_B DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.806 175.900 -0.157 0.000 1.272 50 Y CA 0.000 58.043 58.100 -0.095 0.000 1.940 50 Y CB 0.000 38.407 38.460 -0.089 0.000 1.050 51 A N 0.258 122.861 122.820 -0.362 0.000 2.389 51 A HA 0.640 4.960 4.320 -0.000 0.000 0.293 51 A C 0.641 177.900 177.584 -0.542 0.000 1.186 51 A CA 0.182 51.797 52.037 -0.702 0.000 0.828 51 A CB 0.746 19.006 19.000 -1.234 0.000 1.369 51 A HN 0.647 nan 8.150 nan 0.000 0.446 52 S N -0.465 114.822 115.700 -0.689 0.000 2.412 52 S HA 0.002 4.472 4.470 -0.000 0.000 0.223 52 S C 1.158 175.582 174.600 -0.294 0.000 1.048 52 S CA 1.222 59.212 58.200 -0.350 0.000 0.954 52 S CB -0.825 62.274 63.200 -0.169 0.000 0.840 52 S HN 0.946 nan 8.310 nan 0.000 0.503 53 F N 1.928 121.873 119.950 -0.009 0.000 2.772 53 F HA 0.463 4.990 4.527 -0.000 0.000 0.301 53 F C 0.240 176.042 175.800 0.004 0.000 1.250 53 F CA -0.300 57.694 58.000 -0.010 0.000 1.441 53 F CB -0.932 38.051 39.000 -0.028 0.000 1.112 53 F HN 0.016 nan 8.300 nan 0.000 0.563 54 L N 1.508 122.664 121.223 -0.112 0.000 2.490 54 L HA 0.352 4.692 4.340 -0.000 0.000 0.256 54 L C 0.008 176.866 176.870 -0.020 0.000 1.089 54 L CA -0.288 54.554 54.840 0.002 0.000 0.916 54 L CB 0.914 43.003 42.059 0.050 0.000 1.188 54 L HN -0.056 nan 8.230 nan 0.000 0.476 55 N N -0.078 118.622 118.700 -0.000 0.000 2.432 55 N HA -0.015 4.725 4.740 -0.000 0.000 0.174 55 N C 0.869 176.376 175.510 -0.005 0.000 1.037 55 N CA 0.301 53.346 53.050 -0.007 0.000 0.892 55 N CB 0.549 39.035 38.487 -0.000 0.000 1.049 55 N HN 0.462 nan 8.380 nan 0.000 0.442 56 S N 0.411 116.114 115.700 0.004 0.000 2.584 56 S HA 0.132 4.602 4.470 -0.000 0.000 0.273 56 S C 0.739 175.322 174.600 -0.029 0.000 1.311 56 S CA -0.569 57.630 58.200 -0.001 0.000 1.034 56 S CB 1.008 64.220 63.200 0.021 0.000 0.939 56 S HN -0.007 nan 8.310 nan 0.000 0.513 57 D N 4.028 124.404 120.400 -0.040 0.000 2.106 57 D HA -0.052 4.588 4.640 -0.000 0.000 0.191 57 D C 2.092 178.302 176.300 -0.150 0.000 0.997 57 D CA 1.898 55.852 54.000 -0.076 0.000 0.834 57 D CB -0.981 39.783 40.800 -0.060 0.000 0.956 57 D HN 0.802 nan 8.370 nan 0.000 0.448 58 G N 0.128 108.811 108.800 -0.195 0.000 2.529 58 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 58 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 58 G C 1.903 176.542 174.900 -0.434 0.000 1.177 58 G CA 1.420 46.151 45.100 -0.615 0.000 0.773 58 G HN 0.257 nan 8.290 nan 0.000 0.573 59 S N -0.300 115.314 115.700 -0.143 0.000 2.370 59 S HA -0.128 4.341 4.470 -0.000 0.000 0.226 59 S C 2.530 177.133 174.600 0.004 0.000 1.033 59 S CA 1.241 59.440 58.200 -0.001 0.000 1.011 59 S CB -0.261 62.968 63.200 0.047 0.000 0.852 59 S HN 0.221 nan 8.310 nan 0.000 0.457 60 V N 1.964 121.835 119.914 -0.072 0.000 2.223 60 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 60 V C 2.668 178.658 176.094 -0.174 0.000 1.045 60 V CA 1.711 63.937 62.300 -0.122 0.000 1.000 60 V CB -1.384 30.360 31.823 -0.132 0.000 0.635 60 V HN 0.541 nan 8.190 nan 0.000 0.445 61 A N -0.214 122.488 122.820 -0.197 0.000 1.985 61 A HA -0.288 4.032 4.320 -0.000 0.000 0.223 61 A C 2.150 179.622 177.584 -0.186 0.000 1.189 61 A CA 2.593 54.510 52.037 -0.201 0.000 0.658 61 A CB -0.684 18.178 19.000 -0.230 0.000 0.820 61 A HN 0.561 nan 8.150 nan 0.000 0.464 62 I N -2.233 118.236 120.570 -0.169 0.000 2.141 62 I HA -0.163 4.007 4.170 -0.000 0.000 0.236 62 I C 1.901 177.868 176.117 -0.251 0.000 1.071 62 I CA 1.447 62.638 61.300 -0.182 0.000 1.345 62 I CB -0.353 37.578 38.000 -0.115 0.000 1.066 62 I HN 0.371 nan 8.210 nan 0.000 0.406 63 H N 0.513 119.533 119.070 -0.083 0.000 2.526 63 H HA 0.388 4.944 4.556 -0.000 0.000 0.274 63 H C 0.556 175.754 175.328 -0.218 0.000 0.999 63 H CA -0.092 55.928 56.048 -0.046 0.000 1.157 63 H CB -0.131 29.687 29.762 0.093 0.000 1.407 63 H HN 0.202 nan 8.280 nan 0.000 0.568 64 A N 0.988 123.622 122.820 -0.310 0.000 2.515 64 A HA 0.419 4.738 4.320 -0.000 0.000 0.263 64 A C 1.447 178.779 177.584 -0.420 0.000 1.096 64 A CA 0.491 52.115 52.037 -0.688 0.000 0.769 64 A CB -0.828 17.890 19.000 -0.470 0.000 1.040 64 A HN 0.649 nan 8.150 nan 0.000 0.505 65 G N 2.053 110.610 108.800 -0.404 0.000 2.221 65 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.265 65 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.265 65 G C 0.208 175.158 174.900 0.083 0.000 1.041 65 G CA 0.882 46.002 45.100 0.034 0.000 0.807 65 G HN 0.855 nan 8.290 nan 0.000 0.502 66 E N -2.033 118.251 120.200 0.140 0.000 3.777 66 E HA 0.121 4.471 4.350 -0.000 0.000 0.247 66 E C 2.058 178.777 176.600 0.197 0.000 1.256 66 E CA -0.068 56.408 56.400 0.126 0.000 1.786 66 E CB 0.019 29.744 29.700 0.041 0.000 1.722 66 E HN 0.122 nan 8.360 nan 0.000 0.810 67 R N 1.605 122.279 120.500 0.289 0.000 2.119 67 R HA -0.092 4.248 4.340 -0.000 0.000 0.246 67 R C 1.956 178.403 176.300 0.245 0.000 1.146 67 R CA 1.601 57.892 56.100 0.319 0.000 0.962 67 R CB -0.420 30.146 30.300 0.443 0.000 0.863 67 R HN 0.176 nan 8.270 nan 0.000 0.442 68 L N -1.878 119.521 121.223 0.295 0.000 2.209 68 L HA 0.277 4.617 4.340 -0.000 0.000 0.207 68 L C 0.975 177.918 176.870 0.122 0.000 1.094 68 L CA 0.434 55.381 54.840 0.179 0.000 0.790 68 L CB 0.006 42.127 42.059 0.105 0.000 0.932 68 L HN 0.420 nan 8.230 nan 0.000 0.447 69 G N -1.246 107.639 108.800 0.141 0.000 2.355 69 G HA2 0.288 4.248 3.960 -0.000 0.000 0.296 69 G HA3 0.288 4.248 3.960 -0.000 0.000 0.296 69 G C -0.487 174.477 174.900 0.106 0.000 1.507 69 G CA -0.634 44.526 45.100 0.100 0.000 0.823 69 G HN -0.156 nan 8.290 nan 0.000 0.569 70 R N -0.828 119.721 120.500 0.082 0.000 2.507 70 R HA 0.385 4.724 4.340 -0.000 0.000 0.230 70 R C 1.710 178.054 176.300 0.075 0.000 0.897 70 R CA 1.127 57.276 56.100 0.081 0.000 1.006 70 R CB 0.743 31.087 30.300 0.073 0.000 1.341 70 R HN 1.793 nan 8.270 nan 0.000 0.604 71 G N 1.273 110.109 108.800 0.059 0.000 2.195 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 71 G C 0.126 175.052 174.900 0.043 0.000 0.984 71 G CA 0.208 45.335 45.100 0.046 0.000 0.633 71 G HN 0.339 nan 8.290 nan 0.000 0.525 72 I N 2.205 122.807 120.570 0.053 0.000 2.862 72 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 72 I C 0.491 176.633 176.117 0.041 0.000 1.339 72 I CA -0.880 60.449 61.300 0.049 0.000 1.002 72 I CB 0.585 38.622 38.000 0.063 0.000 1.618 72 I HN -0.042 nan 8.210 nan 0.000 0.593 73 V N 5.155 125.089 119.914 0.033 0.000 2.717 73 V HA -0.006 4.114 4.120 -0.000 0.000 0.302 73 V C 0.630 176.741 176.094 0.029 0.000 1.097 73 V CA 1.028 63.346 62.300 0.030 0.000 1.262 73 V CB -0.579 31.258 31.823 0.023 0.000 0.846 73 V HN 0.854 nan 8.190 nan 0.000 0.485 74 T N 0.281 114.853 114.554 0.030 0.000 2.957 74 T HA 0.359 4.708 4.350 -0.000 0.000 0.336 74 T C -0.431 174.285 174.700 0.027 0.000 1.462 74 T CA -0.557 61.558 62.100 0.026 0.000 1.073 74 T CB 1.806 70.689 68.868 0.026 0.000 1.319 74 T HN 0.664 nan 8.240 nan 0.000 0.485 75 D N 0.524 120.937 120.400 0.022 0.000 2.434 75 D HA 0.409 5.048 4.640 -0.000 0.000 0.232 75 D C 0.633 176.946 176.300 0.022 0.000 1.166 75 D CA -0.440 53.573 54.000 0.021 0.000 0.830 75 D CB -0.320 40.490 40.800 0.016 0.000 0.960 75 D HN 0.834 nan 8.370 nan 0.000 0.497 76 A N 0.007 122.842 122.820 0.025 0.000 2.293 76 A HA 0.520 4.840 4.320 -0.000 0.000 0.302 76 A C 1.092 178.697 177.584 0.035 0.000 1.119 76 A CA -0.707 51.345 52.037 0.026 0.000 0.823 76 A CB 0.720 19.733 19.000 0.022 0.000 1.097 76 A HN 0.119 nan 8.150 nan 0.000 0.491 77 I N 0.425 121.015 120.570 0.035 0.000 2.206 77 I HA -0.072 4.097 4.170 -0.000 0.000 0.239 77 I C 1.846 177.988 176.117 0.042 0.000 1.078 77 I CA 1.705 63.028 61.300 0.038 0.000 1.367 77 I CB -0.187 37.833 38.000 0.033 0.000 1.078 77 I HN 0.838 nan 8.210 nan 0.000 0.413 78 T N -1.755 112.833 114.554 0.056 0.000 2.788 78 T HA 0.144 4.494 4.350 -0.000 0.000 0.287 78 T C 0.286 175.050 174.700 0.106 0.000 1.007 78 T CA -0.547 61.611 62.100 0.096 0.000 1.005 78 T CB 0.786 69.753 68.868 0.166 0.000 1.012 78 T HN -0.018 nan 8.240 nan 0.000 0.530 79 T N 3.366 118.020 114.554 0.166 0.000 2.856 79 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 79 T C -2.375 172.398 174.700 0.121 0.000 0.980 79 T CA -0.844 61.338 62.100 0.138 0.000 1.091 79 T CB 0.675 69.627 68.868 0.139 0.000 0.936 79 T HN 0.547 nan 8.240 nan 0.000 0.503 80 P HA 0.281 nan 4.420 nan 0.000 0.286 80 P C -0.821 176.456 177.300 -0.039 0.000 1.269 80 P CA -0.517 62.569 63.100 -0.024 0.000 0.787 80 P CB 0.452 32.147 31.700 -0.009 0.000 0.920 81 V N 4.658 124.496 119.914 -0.128 0.000 2.415 81 V HA 0.045 4.164 4.120 -0.000 0.000 0.267 81 V C 0.611 176.659 176.094 -0.076 0.000 1.042 81 V CA -0.208 62.023 62.300 -0.114 0.000 1.000 81 V CB 0.727 32.423 31.823 -0.212 0.000 1.015 81 V HN 0.270 nan 8.190 nan 0.000 0.478 82 V N 5.808 125.695 119.914 -0.045 0.000 2.334 82 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 82 V C 0.538 176.593 176.094 -0.065 0.000 1.040 82 V CA -0.472 61.805 62.300 -0.038 0.000 0.866 82 V CB 0.935 32.761 31.823 0.004 0.000 1.019 82 V HN 0.821 nan 8.190 nan 0.000 0.468 83 N N 3.506 122.158 118.700 -0.079 0.000 3.229 83 N HA 0.194 4.934 4.740 -0.000 0.000 0.275 83 N C -0.081 175.353 175.510 -0.126 0.000 1.225 83 N CA 0.134 53.126 53.050 -0.097 0.000 1.119 83 N CB 1.249 39.684 38.487 -0.085 0.000 1.392 83 N HN 0.653 nan 8.380 nan 0.000 0.520 84 T N -1.261 113.186 114.554 -0.179 0.000 2.907 84 T HA 0.310 4.659 4.350 -0.000 0.000 0.292 84 T C 1.037 175.539 174.700 -0.330 0.000 1.043 84 T CA -0.556 61.386 62.100 -0.264 0.000 1.003 84 T CB 0.994 69.626 68.868 -0.392 0.000 1.084 84 T HN 0.240 nan 8.240 nan 0.000 0.483 85 S N 1.530 117.039 115.700 -0.318 0.000 2.524 85 S HA 0.664 5.133 4.470 -0.000 0.000 0.215 85 S C 0.497 174.846 174.600 -0.419 0.000 0.986 85 S CA 0.138 58.130 58.200 -0.346 0.000 0.911 85 S CB 0.164 63.236 63.200 -0.214 0.000 0.805 85 S HN 1.140 nan 8.310 nan 0.000 0.501 86 A N 0.167 122.718 122.820 -0.447 0.000 2.608 86 A HA 0.692 5.011 4.320 -0.000 0.000 0.292 86 A C -2.131 175.103 177.584 -0.583 0.000 1.066 86 A CA -0.901 50.937 52.037 -0.331 0.000 0.676 86 A CB 0.557 19.574 19.000 0.029 0.000 1.277 86 A HN 0.294 nan 8.150 nan 0.000 0.413 87 Y N 0.242 120.542 120.300 0.001 0.000 2.393 87 Y HA 0.614 5.164 4.550 -0.000 0.000 0.341 87 Y C 0.153 175.929 175.900 -0.207 0.000 0.988 87 Y CA -0.701 57.308 58.100 -0.151 0.000 1.078 87 Y CB 1.361 39.661 38.460 -0.266 0.000 1.203 87 Y HN 0.763 nan 8.280 nan 0.000 0.453 88 F N 0.216 120.074 119.950 -0.153 0.000 2.377 88 F HA 0.919 5.446 4.527 -0.000 0.000 0.335 88 F C -1.458 174.066 175.800 -0.460 0.000 1.099 88 F CA -1.791 56.139 58.000 -0.117 0.000 1.072 88 F CB 0.783 39.784 39.000 0.001 0.000 1.417 88 F HN 0.176 nan 8.300 nan 0.000 0.495 89 F N -0.473 119.679 119.950 0.337 0.000 2.613 89 F HA 0.393 4.920 4.527 -0.000 0.000 0.314 89 F C 0.704 176.711 175.800 0.345 0.000 1.075 89 F CA -1.051 57.060 58.000 0.186 0.000 0.945 89 F CB 1.524 40.586 39.000 0.103 0.000 1.310 89 F HN 0.397 nan 8.300 nan 0.000 0.467 90 N N 0.936 119.880 118.700 0.406 0.000 2.416 90 N HA 0.001 4.741 4.740 -0.000 0.000 0.177 90 N C -0.539 175.095 175.510 0.207 0.000 1.036 90 N CA 0.589 53.814 53.050 0.292 0.000 0.901 90 N CB 0.228 38.843 38.487 0.212 0.000 0.976 90 N HN 0.673 nan 8.380 nan 0.000 0.444 91 K N -2.697 117.830 120.400 0.212 0.000 2.639 91 K HA 0.292 4.612 4.320 -0.000 0.000 0.279 91 K C 0.100 176.759 176.600 0.098 0.000 0.976 91 K CA -0.581 55.785 56.287 0.131 0.000 0.861 91 K CB 0.455 33.013 32.500 0.096 0.000 1.436 91 K HN -0.352 nan 8.250 nan 0.000 0.400 92 T N 0.147 114.730 114.554 0.048 0.000 2.685 92 T HA -0.313 4.037 4.350 -0.000 0.000 0.268 92 T C 1.867 176.567 174.700 0.000 0.000 1.034 92 T CA 2.402 64.501 62.100 -0.001 0.000 1.149 92 T CB -0.471 68.396 68.868 -0.002 0.000 0.860 92 T HN 0.740 nan 8.240 nan 0.000 0.449 93 S N 1.723 117.439 115.700 0.028 0.000 2.369 93 S HA -0.305 4.165 4.470 -0.000 0.000 0.225 93 S C 1.950 176.579 174.600 0.048 0.000 1.043 93 S CA 2.045 60.264 58.200 0.032 0.000 1.074 93 S CB -0.549 62.675 63.200 0.041 0.000 0.962 93 S HN 0.683 nan 8.310 nan 0.000 0.433 94 E N 0.793 121.046 120.200 0.088 0.000 2.038 94 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 94 E C 2.195 178.886 176.600 0.151 0.000 1.000 94 E CA 1.354 57.842 56.400 0.145 0.000 0.803 94 E CB -0.487 29.343 29.700 0.217 0.000 0.750 94 E HN 0.498 nan 8.360 nan 0.000 0.448 95 L N 1.557 122.788 121.223 0.013 0.000 2.034 95 L HA -0.245 4.095 4.340 -0.000 0.000 0.217 95 L C 2.096 178.935 176.870 -0.052 0.000 1.077 95 L CA 1.687 56.333 54.840 -0.322 0.000 0.769 95 L CB -0.531 41.158 42.059 -0.617 0.000 0.890 95 L HN 0.139 nan 8.230 nan 0.000 0.435 96 I N -0.378 120.169 120.570 -0.039 0.000 2.127 96 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 96 I C 2.226 178.342 176.117 -0.002 0.000 1.075 96 I CA 1.623 62.906 61.300 -0.029 0.000 1.334 96 I CB -0.600 37.387 38.000 -0.021 0.000 1.040 96 I HN 0.324 nan 8.210 nan 0.000 0.405 97 D N 0.562 120.990 120.400 0.046 0.000 2.126 97 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 97 D C 1.921 178.268 176.300 0.080 0.000 1.001 97 D CA 1.658 55.695 54.000 0.061 0.000 0.841 97 D CB -0.579 40.278 40.800 0.094 0.000 0.949 97 D HN 0.326 nan 8.370 nan 0.000 0.446 98 F N 2.088 122.065 119.950 0.045 0.000 2.069 98 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 98 F C 1.935 177.754 175.800 0.032 0.000 1.113 98 F CA 1.468 59.511 58.000 0.073 0.000 1.214 98 F CB -0.201 38.929 39.000 0.217 0.000 0.978 98 F HN -0.239 nan 8.300 nan 0.000 0.474 99 K N 0.693 120.795 120.400 -0.497 0.000 2.211 99 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 99 K C 1.458 177.845 176.600 -0.355 0.000 1.047 99 K CA 1.421 57.364 56.287 -0.573 0.000 0.935 99 K CB -0.497 31.861 32.500 -0.236 0.000 0.728 99 K HN 0.559 nan 8.250 nan 0.000 0.452 100 E N 0.578 120.650 120.200 -0.215 0.000 2.419 100 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 100 E C -0.507 176.023 176.600 -0.118 0.000 1.040 100 E CA -0.178 56.141 56.400 -0.134 0.000 0.900 100 E CB 0.252 29.908 29.700 -0.074 0.000 1.054 100 E HN -0.008 nan 8.360 nan 0.000 0.462 101 K N 0.373 120.673 120.400 -0.166 0.000 3.150 101 K HA -0.213 4.107 4.320 -0.000 0.000 0.267 101 K C 0.639 177.218 176.600 -0.035 0.000 1.028 101 K CA 0.365 56.591 56.287 -0.101 0.000 0.753 101 K CB -1.020 31.429 32.500 -0.086 0.000 1.288 101 K HN 0.088 nan 8.250 nan 0.000 0.473 102 R N -0.815 119.682 120.500 -0.006 0.000 2.419 102 R HA 0.206 4.546 4.340 -0.000 0.000 0.235 102 R C 0.612 176.942 176.300 0.050 0.000 0.899 102 R CA -0.114 55.996 56.100 0.018 0.000 1.048 102 R CB 0.680 30.990 30.300 0.016 0.000 1.182 102 R HN 0.179 nan 8.270 nan 0.000 0.544 103 R N -0.339 120.220 120.500 0.099 0.000 2.869 103 R HA 0.633 4.973 4.340 -0.000 0.000 0.263 103 R C -1.856 174.548 176.300 0.173 0.000 1.066 103 R CA -0.555 55.623 56.100 0.129 0.000 0.960 103 R CB 2.112 32.525 30.300 0.188 0.000 1.221 103 R HN 0.021 nan 8.270 nan 0.000 0.474 104 A N 0.864 123.729 122.820 0.075 0.000 2.355 104 A HA 0.680 4.999 4.320 -0.000 0.000 0.317 104 A C -1.204 176.247 177.584 -0.223 0.000 1.094 104 A CA -0.429 51.601 52.037 -0.013 0.000 0.764 104 A CB 1.754 20.687 19.000 -0.111 0.000 1.230 104 A HN 0.520 nan 8.150 nan 0.000 0.448 105 S N 0.628 116.106 115.700 -0.370 0.000 2.578 105 S HA 0.469 4.939 4.470 -0.000 0.000 0.285 105 S C -0.503 173.668 174.600 -0.715 0.000 1.126 105 S CA -0.502 57.245 58.200 -0.755 0.000 0.878 105 S CB 0.234 62.888 63.200 -0.910 0.000 1.091 105 S HN 0.559 nan 8.310 nan 0.000 0.450 106 F N 2.455 122.077 119.950 -0.548 0.000 2.502 106 F HA 0.195 4.722 4.527 -0.000 0.000 0.298 106 F C 2.043 177.779 175.800 -0.107 0.000 1.111 106 F CA 1.151 58.919 58.000 -0.387 0.000 1.445 106 F CB -0.283 38.235 39.000 -0.802 0.000 1.081 106 F HN 0.968 nan 8.300 nan 0.000 0.558 107 E N -0.810 119.350 120.200 -0.066 0.000 4.179 107 E HA -0.406 3.944 4.350 -0.000 0.000 0.195 107 E C -0.225 176.674 176.600 0.500 0.000 1.268 107 E CA 1.809 58.336 56.400 0.211 0.000 2.263 107 E CB -1.308 28.609 29.700 0.362 0.000 1.863 107 E HN 0.304 nan 8.360 nan 0.000 0.334 108 Y N 0.360 120.797 120.300 0.229 0.000 2.446 108 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 108 Y C 1.050 176.963 175.900 0.022 0.000 1.055 108 Y CA 0.013 58.089 58.100 -0.041 0.000 1.101 108 Y CB 1.820 39.940 38.460 -0.567 0.000 1.221 108 Y HN 0.251 nan 8.280 nan 0.000 0.460 109 G N 3.367 111.904 108.800 -0.439 0.000 2.450 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 109 G C 1.518 176.234 174.900 -0.307 0.000 1.130 109 G CA 0.523 45.458 45.100 -0.276 0.000 0.760 109 G HN 0.662 nan 8.290 nan 0.000 0.557 110 R N -0.881 119.301 120.500 -0.530 0.000 2.285 110 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 110 R C 1.320 177.590 176.300 -0.050 0.000 1.068 110 R CA 0.734 56.679 56.100 -0.259 0.000 1.004 110 R CB -0.087 30.103 30.300 -0.183 0.000 0.873 110 R HN 0.493 nan 8.270 nan 0.000 0.467 111 Y N -1.688 118.548 120.300 -0.107 0.000 2.478 111 Y HA 0.403 4.953 4.550 -0.000 0.000 0.261 111 Y C 1.046 176.979 175.900 0.055 0.000 1.127 111 Y CA 0.097 58.028 58.100 -0.282 0.000 1.288 111 Y CB 0.739 39.057 38.460 -0.238 0.000 1.084 111 Y HN 0.069 nan 8.280 nan 0.000 0.530 112 G N -0.161 108.706 108.800 0.111 0.000 2.325 112 G HA2 0.282 4.241 3.960 -0.000 0.000 0.297 112 G HA3 0.282 4.241 3.960 -0.000 0.000 0.297 112 G C -2.090 172.362 174.900 -0.747 0.000 1.448 112 G CA -0.948 44.040 45.100 -0.187 0.000 0.838 112 G HN 0.004 nan 8.290 nan 0.000 0.579 113 N N 0.369 118.383 118.700 -1.143 0.000 2.452 113 N HA 0.404 5.144 4.740 -0.000 0.000 0.277 113 N C -2.127 172.914 175.510 -0.783 0.000 1.078 113 N CA -1.427 51.111 53.050 -0.852 0.000 0.947 113 N CB 3.209 41.521 38.487 -0.292 0.000 1.655 113 N HN 0.149 nan 8.380 nan 0.000 0.490 114 P HA -0.103 nan 4.420 nan 0.000 0.216 114 P C 1.165 178.444 177.300 -0.035 0.000 1.150 114 P CA 1.428 64.492 63.100 -0.060 0.000 0.837 114 P CB 0.256 32.025 31.700 0.115 0.000 0.786 115 T N -1.642 112.880 114.554 -0.053 0.000 3.055 115 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 115 T C 1.555 176.245 174.700 -0.016 0.000 1.111 115 T CA 1.519 63.615 62.100 -0.006 0.000 1.118 115 T CB -0.480 68.391 68.868 0.004 0.000 0.909 115 T HN 0.121 nan 8.240 nan 0.000 0.501 116 T N 1.229 115.740 114.554 -0.072 0.000 2.904 116 T HA -0.007 4.343 4.350 -0.000 0.000 0.243 116 T C 2.113 176.792 174.700 -0.035 0.000 1.024 116 T CA 1.247 63.312 62.100 -0.059 0.000 1.158 116 T CB -0.565 68.250 68.868 -0.088 0.000 0.867 116 T HN 0.370 nan 8.240 nan 0.000 0.429 117 V N 1.382 121.273 119.914 -0.039 0.000 2.357 117 V HA -0.213 3.907 4.120 -0.000 0.000 0.257 117 V C 2.280 178.395 176.094 0.034 0.000 1.082 117 V CA 1.720 64.040 62.300 0.034 0.000 1.078 117 V CB -1.764 30.131 31.823 0.121 0.000 0.663 117 V HN 0.301 nan 8.190 nan 0.000 0.455 118 V N 0.486 120.415 119.914 0.025 0.000 2.219 118 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 118 V C 2.586 178.672 176.094 -0.013 0.000 1.053 118 V CA 2.664 64.975 62.300 0.018 0.000 1.009 118 V CB -0.893 30.941 31.823 0.018 0.000 0.636 118 V HN 0.652 nan 8.190 nan 0.000 0.445 119 L N 0.066 121.272 121.223 -0.028 0.000 2.081 119 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 119 L C 2.258 179.103 176.870 -0.042 0.000 1.080 119 L CA 2.078 56.888 54.840 -0.051 0.000 0.754 119 L CB -0.873 41.154 42.059 -0.054 0.000 0.893 119 L HN 0.424 nan 8.230 nan 0.000 0.433 120 E N -0.275 119.914 120.200 -0.019 0.000 2.012 120 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 120 E C 2.020 178.616 176.600 -0.007 0.000 1.007 120 E CA 1.947 58.343 56.400 -0.008 0.000 0.816 120 E CB -0.186 29.525 29.700 0.018 0.000 0.762 120 E HN 0.673 nan 8.360 nan 0.000 0.451 121 E N 0.611 120.816 120.200 0.008 0.000 2.118 121 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 121 E C 2.086 178.666 176.600 -0.033 0.000 0.992 121 E CA 0.858 57.266 56.400 0.014 0.000 0.804 121 E CB -0.123 29.607 29.700 0.050 0.000 0.741 121 E HN 0.129 nan 8.360 nan 0.000 0.458 122 K N 1.342 121.702 120.400 -0.066 0.000 1.987 122 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 122 K C 2.177 178.708 176.600 -0.115 0.000 1.051 122 K CA 1.511 57.723 56.287 -0.126 0.000 0.942 122 K CB -0.198 32.228 32.500 -0.123 0.000 0.722 122 K HN 0.029 nan 8.250 nan 0.000 0.444 123 I N 0.952 121.467 120.570 -0.092 0.000 2.194 123 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 123 I C 2.366 178.442 176.117 -0.068 0.000 1.093 123 I CA 1.272 62.516 61.300 -0.093 0.000 1.355 123 I CB -0.303 37.646 38.000 -0.085 0.000 1.046 123 I HN 0.265 nan 8.210 nan 0.000 0.413 124 S N 0.700 116.376 115.700 -0.040 0.000 2.368 124 S HA -0.311 4.159 4.470 -0.000 0.000 0.226 124 S C 2.250 176.839 174.600 -0.019 0.000 1.044 124 S CA 1.733 59.925 58.200 -0.015 0.000 1.062 124 S CB -0.545 62.659 63.200 0.007 0.000 0.931 124 S HN 0.596 nan 8.310 nan 0.000 0.440 125 A N 1.398 124.198 122.820 -0.034 0.000 1.873 125 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 125 A C 2.166 179.718 177.584 -0.052 0.000 1.193 125 A CA 1.469 53.485 52.037 -0.035 0.000 0.629 125 A CB -0.934 18.002 19.000 -0.108 0.000 0.826 125 A HN 0.443 nan 8.150 nan 0.000 0.447 126 L N -0.476 120.697 121.223 -0.084 0.000 1.956 126 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 126 L C 2.517 179.354 176.870 -0.056 0.000 1.073 126 L CA 1.915 56.704 54.840 -0.084 0.000 0.762 126 L CB -0.629 41.363 42.059 -0.112 0.000 0.889 126 L HN 0.466 nan 8.230 nan 0.000 0.433 127 E N -0.112 120.059 120.200 -0.047 0.000 2.478 127 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 127 E C 1.193 177.793 176.600 -0.000 0.000 1.046 127 E CA 0.767 57.158 56.400 -0.015 0.000 0.870 127 E CB -0.147 29.557 29.700 0.007 0.000 0.818 127 E HN 0.637 nan 8.360 nan 0.000 0.527 128 G N 1.542 110.338 108.800 -0.006 0.000 2.273 128 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.280 128 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.280 128 G C 0.353 175.262 174.900 0.015 0.000 1.047 128 G CA 0.405 45.508 45.100 0.005 0.000 0.869 128 G HN 0.499 nan 8.290 nan 0.000 0.502 129 A N -1.125 121.705 122.820 0.016 0.000 2.242 129 A HA 0.838 5.158 4.320 -0.000 0.000 0.304 129 A C 1.093 178.692 177.584 0.024 0.000 1.100 129 A CA 0.662 52.713 52.037 0.023 0.000 0.860 129 A CB 0.723 19.738 19.000 0.025 0.000 1.168 129 A HN 0.391 nan 8.150 nan 0.000 0.503 130 E N -0.910 119.305 120.200 0.025 0.000 2.086 130 E HA 0.084 4.434 4.350 -0.000 0.000 0.190 130 E C 0.380 176.996 176.600 0.027 0.000 0.975 130 E CA 1.002 57.417 56.400 0.025 0.000 0.813 130 E CB 0.183 29.896 29.700 0.022 0.000 0.768 130 E HN 0.623 nan 8.360 nan 0.000 0.457 131 S N -1.250 114.465 115.700 0.025 0.000 2.565 131 S HA 0.416 4.886 4.470 -0.000 0.000 0.269 131 S C -1.178 173.434 174.600 0.020 0.000 1.153 131 S CA -0.838 57.377 58.200 0.026 0.000 0.835 131 S CB 1.987 65.203 63.200 0.027 0.000 1.122 131 S HN -0.025 nan 8.310 nan 0.000 0.462 132 T N 2.667 117.231 114.554 0.017 0.000 2.906 132 T HA 0.693 5.042 4.350 -0.000 0.000 0.295 132 T C -1.403 173.296 174.700 -0.002 0.000 1.061 132 T CA -0.470 61.635 62.100 0.007 0.000 1.000 132 T CB 1.454 70.322 68.868 -0.001 0.000 1.103 132 T HN 0.660 nan 8.240 nan 0.000 0.486 133 L N 2.143 123.352 121.223 -0.023 0.000 2.333 133 L HA 0.804 5.144 4.340 -0.000 0.000 0.269 133 L C -1.807 175.015 176.870 -0.081 0.000 1.010 133 L CA -0.776 54.028 54.840 -0.060 0.000 0.818 133 L CB 1.529 43.526 42.059 -0.103 0.000 1.306 133 L HN 0.594 nan 8.230 nan 0.000 0.430 134 L N 4.315 125.474 121.223 -0.106 0.000 2.372 134 L HA 0.512 4.852 4.340 -0.000 0.000 0.274 134 L C -0.480 176.313 176.870 -0.127 0.000 0.988 134 L CA -0.157 54.630 54.840 -0.089 0.000 0.833 134 L CB 1.774 43.807 42.059 -0.043 0.000 1.236 134 L HN 0.671 nan 8.230 nan 0.000 0.410 135 M N 1.195 120.726 119.600 -0.115 0.000 2.531 135 M HA 0.489 4.969 4.480 -0.000 0.000 0.262 135 M C 1.180 177.481 176.300 0.001 0.000 1.168 135 M CA 0.135 55.396 55.300 -0.065 0.000 0.926 135 M CB 0.983 33.543 32.600 -0.067 0.000 1.445 135 M HN 0.555 nan 8.290 nan 0.000 0.531 136 A N -0.460 122.382 122.820 0.037 0.000 2.123 136 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 136 A C 0.493 178.071 177.584 -0.010 0.000 1.152 136 A CA 1.149 53.198 52.037 0.019 0.000 0.728 136 A CB -0.349 18.671 19.000 0.034 0.000 0.814 136 A HN 0.763 nan 8.150 nan 0.000 0.464 137 S N -4.170 111.519 115.700 -0.018 0.000 2.578 137 S HA 0.486 4.956 4.470 -0.000 0.000 0.272 137 S C 0.935 175.509 174.600 -0.043 0.000 1.145 137 S CA 0.222 58.399 58.200 -0.038 0.000 0.835 137 S CB 0.681 63.861 63.200 -0.033 0.000 1.104 137 S HN 0.821 nan 8.310 nan 0.000 0.458 138 G N 1.788 110.553 108.800 -0.059 0.000 2.553 138 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.218 138 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.218 138 G C 1.340 176.215 174.900 -0.043 0.000 1.195 138 G CA 1.495 46.564 45.100 -0.052 0.000 0.779 138 G HN 0.621 nan 8.290 nan 0.000 0.577 139 M N 0.254 119.835 119.600 -0.032 0.000 2.116 139 M HA -0.154 4.326 4.480 -0.000 0.000 0.255 139 M C 2.702 178.944 176.300 -0.097 0.000 1.075 139 M CA 1.027 56.306 55.300 -0.034 0.000 1.087 139 M CB -1.670 30.936 32.600 0.011 0.000 1.340 139 M HN 0.418 nan 8.290 nan 0.000 0.402 140 C N -0.031 119.233 119.300 -0.060 0.000 2.393 140 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 140 C C 2.877 177.818 174.990 -0.082 0.000 1.215 140 C CA 1.476 60.464 59.018 -0.051 0.000 1.743 140 C CB -1.347 26.393 27.740 -0.000 0.000 2.044 140 C HN 0.643 nan 8.230 nan 0.000 0.464 141 A N 0.968 123.743 122.820 -0.074 0.000 1.852 141 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 141 A C 2.335 179.847 177.584 -0.120 0.000 1.215 141 A CA 3.483 55.471 52.037 -0.081 0.000 0.641 141 A CB -1.428 17.541 19.000 -0.051 0.000 0.838 141 A HN 0.832 nan 8.150 nan 0.000 0.450 142 S N -0.432 115.185 115.700 -0.140 0.000 2.368 142 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 142 S C 1.922 176.279 174.600 -0.405 0.000 1.044 142 S CA 2.087 60.136 58.200 -0.252 0.000 1.062 142 S CB -1.506 61.552 63.200 -0.237 0.000 0.931 142 S HN 0.624 nan 8.310 nan 0.000 0.440 143 T N 2.772 117.029 114.554 -0.495 0.000 2.544 143 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 143 T C 2.001 176.524 174.700 -0.295 0.000 1.096 143 T CA 1.909 63.588 62.100 -0.703 0.000 1.181 143 T CB -0.902 67.664 68.868 -0.505 0.000 0.864 143 T HN 0.276 nan 8.240 nan 0.000 0.415 144 V N 2.177 122.009 119.914 -0.138 0.000 2.252 144 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 144 V C 2.510 178.579 176.094 -0.040 0.000 1.056 144 V CA 2.206 64.490 62.300 -0.028 0.000 1.022 144 V CB -0.792 31.044 31.823 0.021 0.000 0.641 144 V HN 0.492 nan 8.190 nan 0.000 0.445 145 M N -0.434 119.116 119.600 -0.084 0.000 2.088 145 M HA -0.245 4.234 4.480 -0.000 0.000 0.256 145 M C 2.201 178.457 176.300 -0.073 0.000 1.071 145 M CA 2.264 57.519 55.300 -0.074 0.000 1.097 145 M CB -0.408 32.137 32.600 -0.092 0.000 1.315 145 M HN 0.316 nan 8.290 nan 0.000 0.406 146 L N 0.163 121.310 121.223 -0.126 0.000 1.976 146 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 146 L C 2.522 179.412 176.870 0.033 0.000 1.071 146 L CA 1.301 56.103 54.840 -0.063 0.000 0.746 146 L CB -0.918 41.118 42.059 -0.038 0.000 0.890 146 L HN 0.360 nan 8.230 nan 0.000 0.432 147 L N -0.337 120.941 121.223 0.091 0.000 2.189 147 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 147 L C 2.677 179.580 176.870 0.056 0.000 1.097 147 L CA 1.179 56.083 54.840 0.106 0.000 0.764 147 L CB -0.604 41.541 42.059 0.144 0.000 0.900 147 L HN 0.319 nan 8.230 nan 0.000 0.436 148 A N -0.634 122.207 122.820 0.034 0.000 1.935 148 A HA 0.042 4.361 4.320 -0.000 0.000 0.214 148 A C 2.100 179.694 177.584 0.018 0.000 1.178 148 A CA 0.770 52.822 52.037 0.024 0.000 0.640 148 A CB -0.175 18.834 19.000 0.016 0.000 0.825 148 A HN 0.347 nan 8.150 nan 0.000 0.447 149 L N -0.290 120.941 121.223 0.014 0.000 2.221 149 L HA 0.097 4.437 4.340 -0.000 0.000 0.202 149 L C 0.248 177.132 176.870 0.023 0.000 1.074 149 L CA 0.018 54.868 54.840 0.017 0.000 0.795 149 L CB -0.374 41.695 42.059 0.016 0.000 0.960 149 L HN 0.031 nan 8.230 nan 0.000 0.458 150 V N 1.775 121.703 119.914 0.024 0.000 2.446 150 V HA 0.122 4.242 4.120 -0.000 0.000 0.276 150 V C -1.956 174.156 176.094 0.031 0.000 1.030 150 V CA -1.279 61.038 62.300 0.029 0.000 1.033 150 V CB -0.482 31.356 31.823 0.026 0.000 0.993 150 V HN 0.046 nan 8.190 nan 0.000 0.477 151 P HA 0.323 nan 4.420 nan 0.000 0.275 151 P C -0.205 177.112 177.300 0.028 0.000 1.266 151 P CA -0.407 62.711 63.100 0.029 0.000 0.793 151 P CB 0.522 32.239 31.700 0.029 0.000 1.074 152 A N 0.532 123.366 122.820 0.023 0.000 2.477 152 A HA 0.444 4.764 4.320 -0.000 0.000 0.246 152 A C 1.471 179.070 177.584 0.025 0.000 1.078 152 A CA 0.599 52.648 52.037 0.019 0.000 0.770 152 A CB -1.483 17.525 19.000 0.014 0.000 1.011 152 A HN 0.863 nan 8.150 nan 0.000 0.494 153 G N 1.659 110.475 108.800 0.027 0.000 2.212 153 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.266 153 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.266 153 G C 1.022 175.957 174.900 0.058 0.000 0.978 153 G CA 0.793 45.915 45.100 0.036 0.000 0.632 153 G HN 1.956 nan 8.290 nan 0.000 0.537 154 G N -0.809 108.028 108.800 0.062 0.000 2.667 154 G HA2 0.471 4.430 3.960 -0.000 0.000 0.250 154 G HA3 0.471 4.430 3.960 -0.000 0.000 0.250 154 G C -0.212 174.775 174.900 0.145 0.000 1.212 154 G CA 0.473 45.627 45.100 0.090 0.000 0.874 154 G HN 0.763 nan 8.290 nan 0.000 0.561 155 H N -1.093 118.002 119.070 0.042 0.000 2.616 155 H HA 0.725 5.281 4.556 -0.000 0.000 0.353 155 H C -0.569 174.801 175.328 0.071 0.000 1.170 155 H CA -0.930 55.150 56.048 0.053 0.000 1.212 155 H CB 1.601 31.396 29.762 0.055 0.000 1.653 155 H HN 0.435 nan 8.280 nan 0.000 0.537 156 I N 3.118 123.393 120.570 -0.491 0.000 2.994 156 I HA 0.514 4.684 4.170 -0.000 0.000 0.306 156 I C -1.621 174.315 176.117 -0.301 0.000 1.195 156 I CA -0.959 60.196 61.300 -0.241 0.000 1.001 156 I CB 2.015 39.949 38.000 -0.110 0.000 1.244 156 I HN 0.390 nan 8.210 nan 0.000 0.437 157 V N 4.449 124.360 119.914 -0.004 0.000 2.483 157 V HA 0.590 4.710 4.120 -0.000 0.000 0.297 157 V C -0.076 176.094 176.094 0.127 0.000 1.027 157 V CA -0.286 62.096 62.300 0.137 0.000 0.855 157 V CB 1.644 33.685 31.823 0.364 0.000 0.995 157 V HN 0.889 nan 8.190 nan 0.000 0.424 158 T N 0.249 114.855 114.554 0.088 0.000 2.864 158 T HA 0.727 5.077 4.350 -0.000 0.000 0.289 158 T C 0.016 174.759 174.700 0.072 0.000 1.082 158 T CA -0.261 61.836 62.100 -0.005 0.000 1.009 158 T CB 2.046 70.961 68.868 0.077 0.000 1.234 158 T HN 0.756 nan 8.240 nan 0.000 0.526 159 T N -1.678 112.885 114.554 0.016 0.000 2.824 159 T HA 0.401 4.751 4.350 -0.000 0.000 0.277 159 T C 1.646 176.374 174.700 0.048 0.000 0.975 159 T CA 0.163 62.305 62.100 0.071 0.000 0.966 159 T CB 0.715 69.613 68.868 0.050 0.000 1.054 159 T HN 1.010 nan 8.240 nan 0.000 0.533 160 T N -2.489 112.100 114.554 0.060 0.000 3.014 160 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 160 T C 0.806 175.469 174.700 -0.061 0.000 1.078 160 T CA 0.764 62.874 62.100 0.017 0.000 1.135 160 T CB -0.593 68.348 68.868 0.122 0.000 0.895 160 T HN 0.596 nan 8.240 nan 0.000 0.480 161 D N 0.985 121.395 120.400 0.018 0.000 2.881 161 D HA 0.306 4.946 4.640 -0.000 0.000 0.240 161 D C -0.263 176.053 176.300 0.026 0.000 1.249 161 D CA -0.247 53.775 54.000 0.037 0.000 0.839 161 D CB -0.700 40.165 40.800 0.109 0.000 1.042 161 D HN 0.417 nan 8.370 nan 0.000 0.475 162 C N 0.732 120.032 119.300 -0.000 0.000 2.649 162 C HA 0.101 4.561 4.460 -0.000 0.000 0.377 162 C C 0.322 175.381 174.990 0.115 0.000 1.321 162 C CA -0.633 58.422 59.018 0.062 0.000 2.368 162 C CB -0.103 27.670 27.740 0.054 0.000 2.597 162 C HN 0.429 nan 8.230 nan 0.000 0.678 163 Y N 2.252 122.595 120.300 0.072 0.000 2.335 163 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 163 Y C 1.286 177.213 175.900 0.047 0.000 1.094 163 Y CA -0.410 57.738 58.100 0.080 0.000 1.253 163 Y CB 0.184 38.708 38.460 0.107 0.000 1.203 163 Y HN 0.740 nan 8.280 nan 0.000 0.508 164 R N 3.821 124.034 120.500 -0.479 0.000 2.335 164 R HA -0.350 3.990 4.340 -0.000 0.000 0.219 164 R C 1.858 177.764 176.300 -0.657 0.000 1.088 164 R CA 2.936 58.691 56.100 -0.574 0.000 0.828 164 R CB -0.587 29.338 30.300 -0.625 0.000 0.902 164 R HN 0.854 nan 8.270 nan 0.000 0.409 165 K N -1.003 118.788 120.400 -1.016 0.000 2.034 165 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 165 K C 2.161 178.607 176.600 -0.256 0.000 1.051 165 K CA 2.457 58.439 56.287 -0.509 0.000 0.931 165 K CB -0.824 31.471 32.500 -0.342 0.000 0.715 165 K HN 0.453 nan 8.250 nan 0.000 0.446 166 T N 0.334 114.740 114.554 -0.248 0.000 2.721 166 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 166 T C 1.808 176.526 174.700 0.029 0.000 1.038 166 T CA 1.813 63.920 62.100 0.012 0.000 1.145 166 T CB -0.251 68.737 68.868 0.200 0.000 0.858 166 T HN 0.153 nan 8.240 nan 0.000 0.459 167 R N 0.984 121.459 120.500 -0.043 0.000 2.096 167 R HA 0.017 4.357 4.340 -0.000 0.000 0.229 167 R C 2.265 178.577 176.300 0.019 0.000 1.134 167 R CA 1.514 57.607 56.100 -0.011 0.000 0.917 167 R CB -1.075 29.185 30.300 -0.066 0.000 0.832 167 R HN 0.424 nan 8.270 nan 0.000 0.430 168 I N 0.081 120.642 120.570 -0.014 0.000 2.103 168 I HA -0.385 3.785 4.170 -0.000 0.000 0.241 168 I C 2.197 178.344 176.117 0.049 0.000 1.036 168 I CA 2.110 63.413 61.300 0.006 0.000 1.300 168 I CB -0.548 37.441 38.000 -0.019 0.000 1.010 168 I HN 0.205 nan 8.210 nan 0.000 0.406 169 F N 1.572 121.485 119.950 -0.063 0.000 2.063 169 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 169 F C 2.374 178.143 175.800 -0.051 0.000 1.105 169 F CA 2.108 60.076 58.000 -0.053 0.000 1.215 169 F CB -0.326 38.639 39.000 -0.059 0.000 0.972 169 F HN -0.066 nan 8.300 nan 0.000 0.483 170 I N -0.024 120.670 120.570 0.207 0.000 2.361 170 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 170 I C 2.015 178.115 176.117 -0.027 0.000 1.133 170 I CA 1.631 62.978 61.300 0.078 0.000 1.413 170 I CB -0.565 37.493 38.000 0.097 0.000 1.073 170 I HN 0.312 nan 8.210 nan 0.000 0.424 171 E N -0.279 119.911 120.200 -0.016 0.000 2.447 171 E HA -0.070 4.279 4.350 -0.000 0.000 0.195 171 E C 1.881 178.451 176.600 -0.049 0.000 1.028 171 E CA 1.324 57.713 56.400 -0.018 0.000 0.876 171 E CB 0.304 30.011 29.700 0.011 0.000 0.885 171 E HN 0.604 nan 8.360 nan 0.000 0.500 172 T N -2.155 112.342 114.554 -0.096 0.000 3.075 172 T HA 0.096 4.446 4.350 -0.000 0.000 0.251 172 T C 1.784 176.376 174.700 -0.180 0.000 0.979 172 T CA -0.245 61.792 62.100 -0.106 0.000 1.033 172 T CB 0.054 68.877 68.868 -0.075 0.000 1.104 172 T HN -0.129 nan 8.240 nan 0.000 0.473 173 I N 2.158 122.528 120.570 -0.333 0.000 2.272 173 I HA 0.193 4.363 4.170 -0.000 0.000 0.235 173 I C 2.625 178.501 176.117 -0.403 0.000 1.071 173 I CA 0.629 61.660 61.300 -0.448 0.000 1.374 173 I CB -1.567 35.921 38.000 -0.854 0.000 1.121 173 I HN 0.217 nan 8.210 nan 0.000 0.420 174 L N 1.428 122.340 121.223 -0.519 0.000 2.054 174 L HA -0.219 4.121 4.340 -0.000 0.000 0.220 174 L C -0.226 176.558 176.870 -0.143 0.000 1.081 174 L CA 2.009 56.682 54.840 -0.279 0.000 0.780 174 L CB -2.334 39.615 42.059 -0.184 0.000 0.893 174 L HN 0.220 nan 8.230 nan 0.000 0.438 175 P HA -0.191 nan 4.420 nan 0.000 0.221 175 P C 1.192 178.457 177.300 -0.058 0.000 1.145 175 P CA 1.421 64.484 63.100 -0.062 0.000 0.795 175 P CB -0.106 31.565 31.700 -0.049 0.000 0.775 176 K N -0.602 119.747 120.400 -0.086 0.000 2.211 176 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 176 K C 1.766 178.338 176.600 -0.048 0.000 1.050 176 K CA 1.027 57.274 56.287 -0.066 0.000 0.945 176 K CB -0.196 32.254 32.500 -0.083 0.000 0.732 176 K HN 0.244 nan 8.250 nan 0.000 0.451 177 M N -0.318 119.251 119.600 -0.053 0.000 2.493 177 M HA 0.156 4.636 4.480 -0.000 0.000 0.244 177 M C 0.679 176.971 176.300 -0.012 0.000 1.182 177 M CA 0.304 55.587 55.300 -0.029 0.000 0.981 177 M CB 0.677 33.260 32.600 -0.028 0.000 1.551 177 M HN 0.287 nan 8.290 nan 0.000 0.476 178 G N 2.208 111.001 108.800 -0.013 0.000 2.168 178 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 178 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 178 G C 0.104 175.018 174.900 0.022 0.000 0.997 178 G CA -0.070 45.033 45.100 0.005 0.000 0.708 178 G HN 0.554 nan 8.290 nan 0.000 0.520 179 I N 2.098 122.675 120.570 0.012 0.000 2.308 179 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 179 I C 1.149 177.295 176.117 0.049 0.000 1.078 179 I CA 0.193 61.512 61.300 0.032 0.000 1.292 179 I CB 0.905 38.908 38.000 0.006 0.000 1.423 179 I HN 0.206 nan 8.210 nan 0.000 0.493 180 T N 5.224 119.855 114.554 0.130 0.000 2.918 180 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 180 T C -0.271 174.522 174.700 0.154 0.000 1.001 180 T CA -0.414 61.801 62.100 0.192 0.000 1.041 180 T CB 1.314 70.342 68.868 0.267 0.000 1.028 180 T HN 0.670 nan 8.240 nan 0.000 0.511 181 A N 2.262 125.132 122.820 0.084 0.000 2.515 181 A HA 0.739 5.059 4.320 -0.000 0.000 0.296 181 A C -0.342 177.285 177.584 0.072 0.000 1.094 181 A CA -0.814 51.134 52.037 -0.150 0.000 0.718 181 A CB 1.836 20.792 19.000 -0.073 0.000 1.307 181 A HN 0.806 nan 8.150 nan 0.000 0.408 182 T N 1.030 115.585 114.554 0.001 0.000 2.812 182 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 182 T C -0.921 173.853 174.700 0.123 0.000 0.990 182 T CA -0.247 61.952 62.100 0.164 0.000 0.960 182 T CB 1.188 70.228 68.868 0.286 0.000 0.948 182 T HN 0.530 nan 8.240 nan 0.000 0.438 183 V N 6.023 126.013 119.914 0.127 0.000 2.311 183 V HA 0.479 4.599 4.120 -0.000 0.000 0.275 183 V C 0.297 176.472 176.094 0.134 0.000 1.022 183 V CA -0.786 61.588 62.300 0.123 0.000 0.830 183 V CB 0.059 31.951 31.823 0.116 0.000 1.012 183 V HN 0.803 nan 8.190 nan 0.000 0.452 184 I N 0.695 121.354 120.570 0.148 0.000 2.947 184 I HA 0.734 4.904 4.170 -0.000 0.000 0.314 184 I C -0.098 176.100 176.117 0.135 0.000 1.028 184 I CA -0.756 60.627 61.300 0.139 0.000 1.077 184 I CB 1.737 39.825 38.000 0.147 0.000 1.274 184 I HN 0.505 nan 8.210 nan 0.000 0.485 185 D N 3.070 123.538 120.400 0.113 0.000 2.341 185 D HA 0.301 4.940 4.640 -0.000 0.000 0.245 185 D C -1.804 174.562 176.300 0.111 0.000 1.106 185 D CA -1.633 52.429 54.000 0.104 0.000 0.905 185 D CB 1.459 42.308 40.800 0.081 0.000 1.202 185 D HN 0.323 nan 8.370 nan 0.000 0.426 186 P HA -0.216 nan 4.420 nan 0.000 0.216 186 P C 0.650 178.009 177.300 0.099 0.000 1.157 186 P CA 1.795 64.965 63.100 0.118 0.000 0.880 186 P CB 0.042 31.803 31.700 0.103 0.000 0.791 187 A N -0.580 122.288 122.820 0.081 0.000 1.898 187 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 187 A C 1.421 179.037 177.584 0.055 0.000 1.183 187 A CA 0.858 52.937 52.037 0.069 0.000 0.622 187 A CB -1.452 17.592 19.000 0.072 0.000 0.824 187 A HN 0.099 nan 8.150 nan 0.000 0.444 188 D N 0.895 121.328 120.400 0.055 0.000 2.501 188 D HA 0.068 4.708 4.640 -0.000 0.000 0.268 188 D C 1.043 177.359 176.300 0.027 0.000 1.361 188 D CA 0.237 54.263 54.000 0.043 0.000 1.258 188 D CB 0.041 40.871 40.800 0.051 0.000 1.136 188 D HN 0.059 nan 8.370 nan 0.000 0.528 189 V N 3.418 123.338 119.914 0.010 0.000 2.548 189 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 189 V C 2.511 178.593 176.094 -0.019 0.000 1.055 189 V CA 1.742 64.028 62.300 -0.022 0.000 1.065 189 V CB -0.508 31.300 31.823 -0.024 0.000 0.681 189 V HN 0.627 nan 8.190 nan 0.000 0.462 190 G N 0.237 109.037 108.800 -0.000 0.000 2.491 190 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 190 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 190 G C 1.816 176.721 174.900 0.008 0.000 1.180 190 G CA 1.252 46.354 45.100 0.004 0.000 0.774 190 G HN 0.597 nan 8.290 nan 0.000 0.562 191 A N 0.411 123.244 122.820 0.021 0.000 1.892 191 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 191 A C 2.415 180.018 177.584 0.032 0.000 1.188 191 A CA 2.018 54.077 52.037 0.036 0.000 0.631 191 A CB -0.569 18.464 19.000 0.055 0.000 0.822 191 A HN 0.547 nan 8.150 nan 0.000 0.447 192 L N -0.063 121.162 121.223 0.004 0.000 1.970 192 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 192 L C 2.357 179.207 176.870 -0.034 0.000 1.071 192 L CA 2.865 57.682 54.840 -0.040 0.000 0.751 192 L CB -0.781 41.181 42.059 -0.163 0.000 0.889 192 L HN 0.605 nan 8.230 nan 0.000 0.432 193 E N -0.945 119.231 120.200 -0.039 0.000 2.130 193 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 193 E C 2.146 178.746 176.600 0.000 0.000 0.998 193 E CA 1.680 58.065 56.400 -0.024 0.000 0.806 193 E CB -0.257 29.430 29.700 -0.021 0.000 0.738 193 E HN 0.488 nan 8.360 nan 0.000 0.459 194 L N 0.605 121.834 121.223 0.011 0.000 2.007 194 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 194 L C 2.334 179.224 176.870 0.033 0.000 1.073 194 L CA 2.251 57.104 54.840 0.021 0.000 0.744 194 L CB -0.950 41.124 42.059 0.025 0.000 0.898 194 L HN 0.140 nan 8.230 nan 0.000 0.435 195 A N -0.255 122.596 122.820 0.052 0.000 1.927 195 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 195 A C 2.215 179.847 177.584 0.081 0.000 1.185 195 A CA 2.017 54.104 52.037 0.085 0.000 0.639 195 A CB -1.090 17.991 19.000 0.136 0.000 0.820 195 A HN 0.486 nan 8.150 nan 0.000 0.451 196 L N 0.335 121.593 121.223 0.060 0.000 2.081 196 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 196 L C 1.969 178.866 176.870 0.045 0.000 1.080 196 L CA 1.907 56.779 54.840 0.054 0.000 0.754 196 L CB -1.361 40.711 42.059 0.022 0.000 0.893 196 L HN 0.506 nan 8.230 nan 0.000 0.433 197 N N -1.548 117.171 118.700 0.032 0.000 2.402 197 N HA -0.064 4.676 4.740 -0.000 0.000 0.174 197 N C 1.637 177.157 175.510 0.017 0.000 1.027 197 N CA 0.312 53.376 53.050 0.023 0.000 0.891 197 N CB 0.262 38.759 38.487 0.016 0.000 1.016 197 N HN 0.494 nan 8.380 nan 0.000 0.439 198 Q N 1.151 120.961 119.800 0.017 0.000 1.942 198 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 198 Q C 0.452 176.443 176.000 -0.016 0.000 0.987 198 Q CA 1.386 57.190 55.803 0.001 0.000 0.844 198 Q CB 0.053 28.792 28.738 0.002 0.000 0.911 198 Q HN 0.171 nan 8.270 nan 0.000 0.423 199 K N 0.268 120.652 120.400 -0.027 0.000 2.419 199 K HA 0.233 4.553 4.320 -0.000 0.000 0.246 199 K C -0.225 176.385 176.600 0.016 0.000 1.037 199 K CA -0.576 55.672 56.287 -0.064 0.000 0.982 199 K CB 0.640 32.984 32.500 -0.260 0.000 1.283 199 K HN -0.233 nan 8.250 nan 0.000 0.500 200 K N 1.958 122.376 120.400 0.031 0.000 2.356 200 K HA 0.200 4.520 4.320 -0.000 0.000 0.243 200 K C -1.174 175.513 176.600 0.144 0.000 1.072 200 K CA -0.300 56.031 56.287 0.074 0.000 1.014 200 K CB 0.455 32.986 32.500 0.052 0.000 1.523 200 K HN 0.347 nan 8.250 nan 0.000 0.455 201 V N 4.411 124.429 119.914 0.174 0.000 2.485 201 V HA -0.033 4.087 4.120 -0.000 0.000 0.287 201 V C 1.282 177.463 176.094 0.144 0.000 1.022 201 V CA 0.232 62.654 62.300 0.204 0.000 1.067 201 V CB 0.583 32.525 31.823 0.197 0.000 0.967 201 V HN 0.693 nan 8.190 nan 0.000 0.479 202 N N 3.317 122.094 118.700 0.129 0.000 2.333 202 N HA 0.275 5.015 4.740 -0.000 0.000 0.178 202 N C -0.023 175.548 175.510 0.102 0.000 1.018 202 N CA 0.358 53.466 53.050 0.097 0.000 0.882 202 N CB 0.376 38.910 38.487 0.078 0.000 0.984 202 N HN 0.663 nan 8.380 nan 0.000 0.434 203 L N -1.325 119.971 121.223 0.122 0.000 2.643 203 L HA 0.392 4.732 4.340 -0.000 0.000 0.257 203 L C -2.006 174.995 176.870 0.218 0.000 0.922 203 L CA -0.914 54.021 54.840 0.158 0.000 0.909 203 L CB 1.087 43.214 42.059 0.113 0.000 1.424 203 L HN -0.163 nan 8.230 nan 0.000 0.422 204 F N 5.188 125.209 119.950 0.118 0.000 2.415 204 F HA 0.703 5.229 4.527 -0.000 0.000 0.348 204 F C -1.462 174.449 175.800 0.185 0.000 1.119 204 F CA -0.726 57.347 58.000 0.121 0.000 1.069 204 F CB 1.318 40.371 39.000 0.087 0.000 1.124 204 F HN 0.442 nan 8.300 nan 0.000 0.472 205 F N 5.702 125.230 119.950 -0.703 0.000 2.556 205 F HA 0.660 5.187 4.527 -0.000 0.000 0.314 205 F C -0.831 174.555 175.800 -0.690 0.000 1.106 205 F CA -0.081 57.591 58.000 -0.546 0.000 0.911 205 F CB 1.809 40.665 39.000 -0.239 0.000 1.190 205 F HN 0.664 nan 8.300 nan 0.000 0.448 206 T N 3.813 117.562 114.554 -1.342 0.000 2.733 206 T HA 0.347 4.697 4.350 -0.000 0.000 0.312 206 T C -2.100 172.150 174.700 -0.751 0.000 1.590 206 T CA -0.761 60.772 62.100 -0.946 0.000 1.005 206 T CB 1.389 69.921 68.868 -0.561 0.000 1.528 206 T HN 0.764 nan 8.240 nan 0.000 0.496 207 E N 0.823 120.776 120.200 -0.412 0.000 2.195 207 E HA 0.683 5.033 4.350 -0.000 0.000 0.271 207 E C -1.078 175.468 176.600 -0.091 0.000 0.923 207 E CA -1.045 55.225 56.400 -0.216 0.000 0.790 207 E CB 1.973 31.630 29.700 -0.071 0.000 1.155 207 E HN 0.416 nan 8.360 nan 0.000 0.402 208 S N 2.879 118.551 115.700 -0.047 0.000 2.689 208 S HA 0.378 4.848 4.470 -0.000 0.000 0.274 208 S C -2.742 171.870 174.600 0.020 0.000 1.176 208 S CA -1.334 56.860 58.200 -0.010 0.000 1.014 208 S CB 1.051 64.245 63.200 -0.010 0.000 1.071 208 S HN 0.304 nan 8.310 nan 0.000 0.478 209 P HA 0.213 nan 4.420 nan 0.000 0.271 209 P C 0.017 177.286 177.300 -0.052 0.000 1.238 209 P CA -0.097 62.984 63.100 -0.032 0.000 0.794 209 P CB 0.433 32.072 31.700 -0.101 0.000 0.959 210 T N -0.275 114.213 114.554 -0.110 0.000 2.884 210 T HA 0.358 4.707 4.350 -0.000 0.000 0.277 210 T C -0.412 174.112 174.700 -0.293 0.000 0.976 210 T CA -0.579 61.466 62.100 -0.092 0.000 0.956 210 T CB 0.066 68.935 68.868 0.001 0.000 1.113 210 T HN 0.424 nan 8.240 nan 0.000 0.554 211 N N 0.391 119.010 118.700 -0.134 0.000 2.296 211 N HA 0.482 5.222 4.740 -0.000 0.000 0.294 211 N C -2.300 173.094 175.510 -0.193 0.000 1.033 211 N CA -1.828 51.110 53.050 -0.186 0.000 0.839 211 N CB 2.193 40.792 38.487 0.187 0.000 1.395 211 N HN 0.218 nan 8.380 nan 0.000 0.479 212 P HA 0.203 nan 4.420 nan 0.000 0.275 212 P C -0.208 176.729 177.300 -0.604 0.000 1.310 212 P CA 0.029 62.805 63.100 -0.540 0.000 0.904 212 P CB 0.065 31.452 31.700 -0.523 0.000 1.381 213 F N 0.497 120.303 119.950 -0.241 0.000 2.804 213 F HA 0.220 4.747 4.527 -0.000 0.000 0.303 213 F C 1.227 177.026 175.800 -0.002 0.000 1.154 213 F CA -0.244 57.627 58.000 -0.215 0.000 1.401 213 F CB -1.108 37.748 39.000 -0.240 0.000 1.106 213 F HN -0.293 nan 8.300 nan 0.000 0.568 214 L N -0.376 120.812 121.223 -0.059 0.000 3.851 214 L HA -0.322 4.018 4.340 -0.000 0.000 0.438 214 L C 0.634 177.579 176.870 0.126 0.000 1.171 214 L CA 0.192 54.970 54.840 -0.103 0.000 0.895 214 L CB -1.761 40.233 42.059 -0.109 0.000 1.800 214 L HN 0.104 nan 8.230 nan 0.000 0.960 215 R N -0.206 120.408 120.500 0.190 0.000 2.694 215 R HA 0.408 4.748 4.340 -0.000 0.000 0.268 215 R C 0.069 176.447 176.300 0.129 0.000 1.061 215 R CA 0.001 56.253 56.100 0.252 0.000 1.133 215 R CB 0.665 31.070 30.300 0.175 0.000 1.020 215 R HN 0.306 nan 8.270 nan 0.000 0.475 216 C N 0.936 120.318 119.300 0.138 0.000 2.561 216 C HA 0.543 5.003 4.460 -0.000 0.000 0.319 216 C C 0.073 175.092 174.990 0.048 0.000 1.198 216 C CA -0.852 58.197 59.018 0.051 0.000 1.665 216 C CB 1.860 29.602 27.740 0.004 0.000 2.258 216 C HN 0.451 nan 8.230 nan 0.000 0.493 217 V N 1.920 121.855 119.914 0.036 0.000 2.417 217 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 217 V C 0.077 176.181 176.094 0.015 0.000 1.024 217 V CA 0.023 62.352 62.300 0.049 0.000 0.861 217 V CB 1.619 33.507 31.823 0.109 0.000 0.985 217 V HN 0.928 nan 8.190 nan 0.000 0.436 218 D N 4.712 125.108 120.400 -0.007 0.000 2.598 218 D HA 0.050 4.690 4.640 -0.000 0.000 0.231 218 D C 1.304 177.590 176.300 -0.022 0.000 1.127 218 D CA 0.348 54.330 54.000 -0.030 0.000 1.126 218 D CB 0.005 40.782 40.800 -0.038 0.000 1.124 218 D HN 0.512 nan 8.370 nan 0.000 0.485 219 I N 1.224 121.789 120.570 -0.008 0.000 2.103 219 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 219 I C 2.408 178.502 176.117 -0.037 0.000 1.036 219 I CA 1.493 62.791 61.300 -0.003 0.000 1.300 219 I CB -0.239 37.760 38.000 -0.001 0.000 1.010 219 I HN 0.414 nan 8.210 nan 0.000 0.406 220 E N 0.515 120.690 120.200 -0.042 0.000 2.065 220 E HA -0.303 4.046 4.350 -0.000 0.000 0.201 220 E C 2.146 178.700 176.600 -0.076 0.000 1.016 220 E CA 2.006 58.373 56.400 -0.056 0.000 0.818 220 E CB -0.155 29.521 29.700 -0.039 0.000 0.749 220 E HN 0.304 nan 8.360 nan 0.000 0.453 221 L N 0.683 121.869 121.223 -0.062 0.000 1.943 221 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 221 L C 2.470 179.278 176.870 -0.104 0.000 1.074 221 L CA 1.720 56.519 54.840 -0.069 0.000 0.759 221 L CB -1.092 40.936 42.059 -0.051 0.000 0.888 221 L HN 0.048 nan 8.230 nan 0.000 0.433 222 V N -0.373 119.469 119.914 -0.120 0.000 2.250 222 V HA -0.402 3.717 4.120 -0.000 0.000 0.253 222 V C 2.655 178.633 176.094 -0.195 0.000 1.065 222 V CA 2.189 64.371 62.300 -0.195 0.000 1.039 222 V CB -1.258 30.436 31.823 -0.215 0.000 0.647 222 V HN 0.599 nan 8.190 nan 0.000 0.446 223 S N -1.099 114.491 115.700 -0.182 0.000 2.372 223 S HA -0.346 4.124 4.470 -0.000 0.000 0.227 223 S C 2.030 176.363 174.600 -0.445 0.000 1.044 223 S CA 2.306 60.295 58.200 -0.351 0.000 1.050 223 S CB -0.389 62.604 63.200 -0.345 0.000 0.901 223 S HN 0.590 nan 8.310 nan 0.000 0.447 224 K N 0.583 120.832 120.400 -0.251 0.000 2.020 224 K HA -0.102 4.218 4.320 -0.000 0.000 0.212 224 K C 2.054 178.609 176.600 -0.074 0.000 1.050 224 K CA 1.396 57.598 56.287 -0.141 0.000 0.929 224 K CB -0.330 32.120 32.500 -0.082 0.000 0.714 224 K HN 0.267 nan 8.250 nan 0.000 0.443 225 L N 0.306 121.479 121.223 -0.084 0.000 1.955 225 L HA -0.328 4.012 4.340 -0.000 0.000 0.213 225 L C 2.736 179.597 176.870 -0.016 0.000 1.072 225 L CA 1.516 56.324 54.840 -0.054 0.000 0.755 225 L CB -0.744 41.260 42.059 -0.091 0.000 0.888 225 L HN 0.407 nan 8.230 nan 0.000 0.432 226 C N -0.880 118.401 119.300 -0.032 0.000 2.398 226 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 226 C C 2.610 177.710 174.990 0.184 0.000 1.222 226 C CA 0.870 59.926 59.018 0.063 0.000 1.746 226 C CB -1.488 26.306 27.740 0.091 0.000 2.039 226 C HN 0.494 nan 8.230 nan 0.000 0.470 227 H N -0.465 118.614 119.070 0.014 0.000 2.489 227 H HA -0.147 4.409 4.556 -0.000 0.000 0.293 227 H C 2.220 177.557 175.328 0.016 0.000 1.066 227 H CA 1.060 57.120 56.048 0.022 0.000 1.305 227 H CB -0.054 29.720 29.762 0.020 0.000 1.386 227 H HN 0.634 nan 8.280 nan 0.000 0.551 228 E N 0.624 120.903 120.200 0.132 0.000 2.208 228 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 228 E C 1.228 177.861 176.600 0.055 0.000 0.988 228 E CA 0.559 57.002 56.400 0.072 0.000 0.828 228 E CB 0.385 30.111 29.700 0.043 0.000 0.763 228 E HN 0.226 nan 8.360 nan 0.000 0.478 229 K N -0.997 119.441 120.400 0.062 0.000 2.373 229 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 229 K C 0.796 177.429 176.600 0.054 0.000 1.025 229 K CA 0.634 56.952 56.287 0.052 0.000 1.115 229 K CB 1.414 33.945 32.500 0.051 0.000 0.858 229 K HN 0.230 nan 8.250 nan 0.000 0.525 230 G N 1.369 110.200 108.800 0.053 0.000 2.179 230 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 230 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 230 G C 0.400 175.328 174.900 0.047 0.000 0.977 230 G CA 0.303 45.423 45.100 0.032 0.000 0.641 230 G HN 0.524 nan 8.290 nan 0.000 0.533 231 A N -0.360 122.515 122.820 0.090 0.000 2.366 231 A HA 0.757 5.077 4.320 -0.000 0.000 0.249 231 A C 0.419 178.091 177.584 0.146 0.000 1.084 231 A CA 0.070 52.181 52.037 0.124 0.000 0.794 231 A CB 0.520 19.614 19.000 0.156 0.000 1.034 231 A HN 0.855 nan 8.150 nan 0.000 0.491 232 L N 1.183 122.498 121.223 0.152 0.000 2.334 232 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 232 L C -0.682 176.338 176.870 0.251 0.000 1.036 232 L CA -0.702 54.234 54.840 0.160 0.000 0.807 232 L CB 1.906 44.027 42.059 0.103 0.000 1.231 232 L HN 0.434 nan 8.230 nan 0.000 0.438 233 V N 1.497 121.583 119.914 0.287 0.000 2.417 233 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 233 V C -0.579 175.639 176.094 0.207 0.000 1.024 233 V CA -0.613 61.868 62.300 0.302 0.000 0.861 233 V CB 1.638 33.643 31.823 0.303 0.000 0.985 233 V HN 0.840 nan 8.190 nan 0.000 0.436 234 C N 7.364 126.762 119.300 0.163 0.000 2.364 234 C HA 0.707 5.167 4.460 -0.000 0.000 0.324 234 C C -0.708 174.244 174.990 -0.064 0.000 1.234 234 C CA -0.445 58.652 59.018 0.131 0.000 1.417 234 C CB -0.001 27.927 27.740 0.312 0.000 2.101 234 C HN 0.736 nan 8.230 nan 0.000 0.466 235 I N 5.067 125.594 120.570 -0.071 0.000 2.441 235 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 235 I C 0.021 176.015 176.117 -0.205 0.000 0.994 235 I CA 0.010 61.202 61.300 -0.181 0.000 1.144 235 I CB 1.603 39.555 38.000 -0.080 0.000 1.314 235 I HN 0.652 nan 8.210 nan 0.000 0.445 236 D N 5.047 125.268 120.400 -0.299 0.000 2.524 236 D HA 0.235 4.874 4.640 -0.000 0.000 0.222 236 D C 1.139 177.315 176.300 -0.205 0.000 1.142 236 D CA -0.258 53.605 54.000 -0.228 0.000 0.973 236 D CB 0.725 41.410 40.800 -0.192 0.000 1.025 236 D HN 0.768 nan 8.370 nan 0.000 0.519 237 G N 2.043 110.635 108.800 -0.347 0.000 3.094 237 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.208 237 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.208 237 G C 1.414 176.199 174.900 -0.192 0.000 1.189 237 G CA 0.176 45.121 45.100 -0.258 0.000 0.856 237 G HN 0.396 nan 8.290 nan 0.000 0.510 238 T N 1.090 115.548 114.554 -0.160 0.000 2.565 238 T HA -0.272 4.078 4.350 -0.000 0.000 0.265 238 T C 1.884 176.769 174.700 0.308 0.000 1.082 238 T CA 1.578 63.735 62.100 0.095 0.000 1.173 238 T CB -0.369 68.519 68.868 0.033 0.000 0.864 238 T HN 0.324 nan 8.240 nan 0.000 0.425 239 F N 1.243 121.373 119.950 0.301 0.000 2.216 239 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 239 F C 2.468 178.348 175.800 0.132 0.000 1.085 239 F CA 0.807 59.020 58.000 0.356 0.000 1.326 239 F CB -0.696 38.398 39.000 0.157 0.000 1.027 239 F HN 0.166 nan 8.300 nan 0.000 0.497 240 A N -1.128 121.830 122.820 0.231 0.000 1.832 240 A HA 0.087 4.406 4.320 -0.000 0.000 0.214 240 A C 0.820 178.376 177.584 -0.047 0.000 1.200 240 A CA 1.654 53.728 52.037 0.062 0.000 0.610 240 A CB -0.760 18.275 19.000 0.057 0.000 0.842 240 A HN 0.264 nan 8.150 nan 0.000 0.444 241 T N -1.550 113.062 114.554 0.097 0.000 0.543 241 T HA -0.047 4.303 4.350 -0.000 0.000 0.774 241 T C -2.511 172.205 174.700 0.026 0.000 0.992 241 T CA 0.038 62.156 62.100 0.029 0.000 4.076 241 T CB -0.520 68.212 68.868 -0.226 0.000 2.302 241 T HN 0.250 nan 8.240 nan 0.000 0.398 242 P HA -0.021 nan 4.420 nan 0.000 0.227 242 P C 1.347 178.614 177.300 -0.057 0.000 1.145 242 P CA 0.919 63.985 63.100 -0.057 0.000 0.769 242 P CB 0.078 31.686 31.700 -0.155 0.000 0.769 243 L N -1.167 120.014 121.223 -0.071 0.000 2.298 243 L HA 0.093 4.432 4.340 -0.000 0.000 0.209 243 L C 1.790 178.613 176.870 -0.079 0.000 1.084 243 L CA 0.786 55.585 54.840 -0.068 0.000 0.816 243 L CB -0.562 41.461 42.059 -0.060 0.000 0.967 243 L HN -0.081 nan 8.230 nan 0.000 0.460 244 N N 0.363 119.003 118.700 -0.099 0.000 2.398 244 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 244 N C -0.120 175.323 175.510 -0.112 0.000 1.122 244 N CA 0.198 53.166 53.050 -0.135 0.000 0.866 244 N CB 0.457 38.841 38.487 -0.172 0.000 0.970 244 N HN 0.498 nan 8.380 nan 0.000 0.462 245 Q N -1.454 118.310 119.800 -0.061 0.000 2.736 245 Q HA 0.194 4.534 4.340 -0.000 0.000 0.273 245 Q C -1.865 174.132 176.000 -0.004 0.000 0.948 245 Q CA -0.878 54.902 55.803 -0.038 0.000 0.854 245 Q CB 0.826 29.543 28.738 -0.036 0.000 1.569 245 Q HN -0.222 nan 8.270 nan 0.000 0.405 246 K N 1.568 121.966 120.400 -0.003 0.000 2.562 246 K HA 0.436 4.756 4.320 -0.000 0.000 0.206 246 K C 0.398 177.009 176.600 0.019 0.000 1.033 246 K CA 0.215 56.510 56.287 0.013 0.000 1.029 246 K CB 1.485 33.986 32.500 0.002 0.000 1.393 246 K HN 0.736 nan 8.250 nan 0.000 0.539 247 A N 2.509 125.347 122.820 0.031 0.000 1.927 247 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 247 A C 1.991 179.594 177.584 0.032 0.000 1.185 247 A CA 1.459 53.512 52.037 0.026 0.000 0.639 247 A CB -0.459 18.557 19.000 0.026 0.000 0.820 247 A HN 0.622 nan 8.150 nan 0.000 0.451 248 L N -1.164 120.085 121.223 0.043 0.000 2.079 248 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 248 L C 3.101 179.994 176.870 0.037 0.000 1.081 248 L CA 1.181 56.049 54.840 0.047 0.000 0.752 248 L CB -0.514 41.573 42.059 0.048 0.000 0.896 248 L HN 0.500 nan 8.230 nan 0.000 0.433 249 A N -0.159 122.675 122.820 0.024 0.000 1.898 249 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 249 A C 2.077 179.667 177.584 0.010 0.000 1.181 249 A CA 1.026 53.072 52.037 0.016 0.000 0.620 249 A CB -0.575 18.429 19.000 0.007 0.000 0.819 249 A HN 0.392 nan 8.150 nan 0.000 0.442 250 L N -1.385 119.840 121.223 0.005 0.000 2.633 250 L HA 0.044 4.384 4.340 -0.000 0.000 0.235 250 L C 1.800 178.661 176.870 -0.015 0.000 1.163 250 L CA 0.805 55.641 54.840 -0.007 0.000 0.859 250 L CB -0.507 41.546 42.059 -0.011 0.000 0.973 250 L HN 0.655 nan 8.230 nan 0.000 0.451 251 G N -0.915 107.887 108.800 0.003 0.000 2.284 251 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.201 251 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.201 251 G C 0.506 175.427 174.900 0.036 0.000 0.998 251 G CA -0.175 44.925 45.100 0.000 0.000 0.651 251 G HN 0.456 nan 8.290 nan 0.000 0.489 252 A N 0.622 123.466 122.820 0.040 0.000 2.586 252 A HA 0.418 4.738 4.320 -0.000 0.000 0.231 252 A C 1.269 178.940 177.584 0.145 0.000 1.055 252 A CA 1.302 53.393 52.037 0.090 0.000 0.756 252 A CB 0.195 19.236 19.000 0.068 0.000 0.988 252 A HN 0.239 nan 8.150 nan 0.000 0.509 253 D N 0.193 120.709 120.400 0.194 0.000 2.120 253 D HA 0.109 4.749 4.640 -0.000 0.000 0.202 253 D C 0.187 176.550 176.300 0.105 0.000 0.972 253 D CA 1.377 55.472 54.000 0.158 0.000 0.837 253 D CB 0.030 40.925 40.800 0.157 0.000 0.989 253 D HN 0.491 nan 8.370 nan 0.000 0.469 254 L N 0.272 121.557 121.223 0.104 0.000 2.431 254 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 254 L C -0.821 176.095 176.870 0.077 0.000 0.978 254 L CA -0.835 54.056 54.840 0.085 0.000 0.822 254 L CB 3.316 45.425 42.059 0.084 0.000 1.310 254 L HN -0.311 nan 8.230 nan 0.000 0.409 255 V N 4.789 124.746 119.914 0.073 0.000 2.487 255 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 255 V C -0.988 175.154 176.094 0.079 0.000 1.028 255 V CA -0.446 61.887 62.300 0.056 0.000 0.860 255 V CB 1.844 33.722 31.823 0.090 0.000 0.991 255 V HN 0.620 nan 8.190 nan 0.000 0.427 256 L N 5.046 126.271 121.223 0.002 0.000 2.341 256 L HA 0.825 5.164 4.340 -0.000 0.000 0.267 256 L C -0.566 176.224 176.870 -0.133 0.000 1.009 256 L CA -0.096 54.768 54.840 0.040 0.000 0.819 256 L CB 2.233 44.330 42.059 0.064 0.000 1.323 256 L HN 0.715 nan 8.230 nan 0.000 0.425 257 H N 0.214 119.293 119.070 0.015 0.000 2.946 257 H HA 0.425 4.981 4.556 -0.000 0.000 0.365 257 H C -1.105 174.207 175.328 -0.027 0.000 1.197 257 H CA -0.751 55.300 56.048 0.006 0.000 1.131 257 H CB 2.313 32.080 29.762 0.009 0.000 1.849 257 H HN 0.725 nan 8.280 nan 0.000 0.555 258 S N 0.848 116.588 115.700 0.067 0.000 2.457 258 S HA 0.324 4.794 4.470 -0.000 0.000 0.216 258 S C 1.118 175.677 174.600 -0.068 0.000 1.392 258 S CA -0.148 58.020 58.200 -0.052 0.000 1.102 258 S CB -0.272 62.832 63.200 -0.160 0.000 1.114 258 S HN 0.713 nan 8.310 nan 0.000 0.484 259 A N 3.229 126.032 122.820 -0.029 0.000 2.204 259 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 259 A C 2.026 179.547 177.584 -0.105 0.000 1.165 259 A CA 2.141 54.150 52.037 -0.047 0.000 0.671 259 A CB -1.161 17.812 19.000 -0.044 0.000 0.792 259 A HN 0.755 nan 8.150 nan 0.000 0.473 260 T N 0.016 114.476 114.554 -0.157 0.000 2.803 260 T HA -0.131 4.218 4.350 -0.000 0.000 0.269 260 T C 1.737 176.253 174.700 -0.307 0.000 1.052 260 T CA 1.564 63.537 62.100 -0.211 0.000 1.136 260 T CB -0.053 68.668 68.868 -0.244 0.000 0.864 260 T HN 0.545 nan 8.240 nan 0.000 0.467 261 K N 0.718 120.874 120.400 -0.406 0.000 2.311 261 K HA 0.229 4.548 4.320 -0.000 0.000 0.206 261 K C 1.852 178.192 176.600 -0.433 0.000 1.056 261 K CA 0.598 56.502 56.287 -0.638 0.000 1.051 261 K CB -1.089 30.790 32.500 -1.036 0.000 1.299 261 K HN 0.242 nan 8.250 nan 0.000 0.461 262 F N 1.915 121.783 119.950 -0.137 0.000 2.098 262 F HA 0.014 4.541 4.527 -0.000 0.000 0.294 262 F C 2.563 178.342 175.800 -0.035 0.000 1.107 262 F CA 0.790 58.767 58.000 -0.038 0.000 1.234 262 F CB -0.966 38.050 39.000 0.027 0.000 1.002 262 F HN -0.026 nan 8.300 nan 0.000 0.472 263 L N -0.204 121.104 121.223 0.143 0.000 2.021 263 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 263 L C 2.675 179.565 176.870 0.034 0.000 1.074 263 L CA 1.768 56.636 54.840 0.046 0.000 0.760 263 L CB -1.428 40.621 42.059 -0.016 0.000 0.889 263 L HN 0.328 nan 8.230 nan 0.000 0.433 264 G N -1.745 107.060 108.800 0.009 0.000 2.411 264 G HA2 0.050 4.010 3.960 -0.000 0.000 0.213 264 G HA3 0.050 4.010 3.960 -0.000 0.000 0.213 264 G C 1.301 176.285 174.900 0.140 0.000 1.166 264 G CA 0.560 45.679 45.100 0.031 0.000 0.802 264 G HN 0.563 nan 8.290 nan 0.000 0.533 265 G N -0.415 108.406 108.800 0.035 0.000 2.309 265 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.286 265 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.286 265 G C 0.596 175.398 174.900 -0.162 0.000 1.002 265 G CA 1.362 46.441 45.100 -0.035 0.000 0.786 265 G HN 0.682 nan 8.290 nan 0.000 0.511 266 H N -1.068 117.963 119.070 -0.065 0.000 3.078 266 H HA 0.244 4.800 4.556 -0.000 0.000 0.263 266 H C 1.173 176.456 175.328 -0.075 0.000 1.177 266 H CA -0.149 55.869 56.048 -0.050 0.000 1.128 266 H CB 0.467 30.206 29.762 -0.038 0.000 1.623 266 H HN 0.293 nan 8.280 nan 0.000 0.592 267 N N 2.228 120.908 118.700 -0.033 0.000 2.738 267 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 267 N C -0.866 174.603 175.510 -0.067 0.000 1.047 267 N CA 1.468 54.465 53.050 -0.089 0.000 0.707 267 N CB -1.019 37.402 38.487 -0.110 0.000 0.937 267 N HN 0.755 nan 8.380 nan 0.000 0.545 268 D N -2.258 118.115 120.400 -0.045 0.000 2.783 268 D HA 0.327 4.967 4.640 -0.000 0.000 0.306 268 D C -0.176 176.094 176.300 -0.050 0.000 1.633 268 D CA -0.295 53.678 54.000 -0.045 0.000 0.796 268 D CB -0.140 40.647 40.800 -0.021 0.000 1.230 268 D HN 0.089 nan 8.370 nan 0.000 0.441 269 V N -0.052 119.824 119.914 -0.065 0.000 2.963 269 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 269 V C -1.966 174.079 176.094 -0.081 0.000 1.559 269 V CA -0.776 61.486 62.300 -0.063 0.000 0.959 269 V CB 1.706 33.498 31.823 -0.050 0.000 1.202 269 V HN 0.181 nan 8.190 nan 0.000 0.447 270 L N 5.163 126.342 121.223 -0.074 0.000 2.344 270 L HA 1.044 5.384 4.340 -0.000 0.000 0.272 270 L C 0.107 176.938 176.870 -0.066 0.000 1.035 270 L CA -0.318 54.472 54.840 -0.083 0.000 0.807 270 L CB 1.721 43.736 42.059 -0.074 0.000 1.237 270 L HN 1.079 nan 8.230 nan 0.000 0.442 271 A N 0.929 123.707 122.820 -0.069 0.000 2.572 271 A HA 0.597 4.917 4.320 -0.000 0.000 0.303 271 A C -0.564 176.990 177.584 -0.050 0.000 1.059 271 A CA -0.137 51.869 52.037 -0.051 0.000 0.788 271 A CB 0.882 19.853 19.000 -0.048 0.000 1.282 271 A HN 0.801 nan 8.150 nan 0.000 0.397 272 G N -0.579 108.196 108.800 -0.041 0.000 2.462 272 G HA2 0.700 4.660 3.960 -0.000 0.000 0.319 272 G HA3 0.700 4.660 3.960 -0.000 0.000 0.319 272 G C -0.218 174.666 174.900 -0.028 0.000 1.171 272 G CA -0.062 45.017 45.100 -0.035 0.000 0.920 272 G HN 2.361 nan 8.290 nan 0.000 0.499 273 C N 0.905 120.204 119.300 -0.002 0.000 3.046 273 C HA 0.710 5.170 4.460 -0.000 0.000 0.388 273 C C -1.185 173.830 174.990 0.042 0.000 1.041 273 C CA -0.959 58.064 59.018 0.008 0.000 1.241 273 C CB -0.270 27.480 27.740 0.018 0.000 1.638 273 C HN 0.659 nan 8.230 nan 0.000 0.539 274 I N 5.165 125.745 120.570 0.016 0.000 2.499 274 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 274 I C -0.046 176.091 176.117 0.033 0.000 1.048 274 I CA -0.012 61.309 61.300 0.035 0.000 1.062 274 I CB 2.426 40.429 38.000 0.005 0.000 1.238 274 I HN 0.793 nan 8.210 nan 0.000 0.426 275 S N 3.282 119.017 115.700 0.059 0.000 2.566 275 S HA 1.003 5.473 4.470 -0.000 0.000 0.298 275 S C -0.075 174.554 174.600 0.049 0.000 1.083 275 S CA -0.777 57.450 58.200 0.046 0.000 0.978 275 S CB 2.489 65.718 63.200 0.048 0.000 1.073 275 S HN 1.059 nan 8.310 nan 0.000 0.491 276 G N 0.817 109.641 108.800 0.039 0.000 2.323 276 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 276 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 276 G C -3.593 171.326 174.900 0.032 0.000 1.278 276 G CA -0.768 44.356 45.100 0.041 0.000 0.860 276 G HN 0.532 nan 8.290 nan 0.000 0.504 277 P HA 0.235 nan 4.420 nan 0.000 0.271 277 P C 1.246 178.557 177.300 0.017 0.000 1.216 277 P CA -0.402 62.712 63.100 0.023 0.000 0.776 277 P CB 1.661 33.374 31.700 0.021 0.000 0.881 278 L N 2.910 124.142 121.223 0.015 0.000 1.944 278 L HA -0.236 4.104 4.340 -0.000 0.000 0.218 278 L C 2.619 179.493 176.870 0.006 0.000 1.075 278 L CA 1.969 56.816 54.840 0.012 0.000 0.767 278 L CB -0.520 41.547 42.059 0.012 0.000 0.890 278 L HN 0.474 nan 8.230 nan 0.000 0.434 279 K N -0.391 120.012 120.400 0.004 0.000 2.207 279 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 279 K C 1.871 178.471 176.600 -0.000 0.000 1.046 279 K CA 1.765 58.052 56.287 0.000 0.000 0.929 279 K CB -0.125 32.374 32.500 -0.001 0.000 0.720 279 K HN 0.392 nan 8.250 nan 0.000 0.463 280 L N -0.713 120.512 121.223 0.004 0.000 2.117 280 L HA -0.111 4.228 4.340 -0.000 0.000 0.200 280 L C 2.370 179.241 176.870 0.002 0.000 1.110 280 L CA 0.713 55.556 54.840 0.006 0.000 0.774 280 L CB -0.740 41.327 42.059 0.014 0.000 0.934 280 L HN 0.023 nan 8.230 nan 0.000 0.456 281 V N 0.327 120.244 119.914 0.005 0.000 2.313 281 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 281 V C 2.822 178.907 176.094 -0.016 0.000 1.070 281 V CA 2.725 65.024 62.300 -0.003 0.000 1.057 281 V CB -0.395 31.430 31.823 0.003 0.000 0.653 281 V HN 0.770 nan 8.190 nan 0.000 0.450 282 S N -0.985 114.707 115.700 -0.014 0.000 2.365 282 S HA -0.291 4.179 4.470 -0.000 0.000 0.225 282 S C 1.946 176.521 174.600 -0.042 0.000 1.039 282 S CA 1.772 59.956 58.200 -0.028 0.000 1.033 282 S CB -0.809 62.381 63.200 -0.016 0.000 0.887 282 S HN 0.759 nan 8.310 nan 0.000 0.447 283 E N 1.038 121.223 120.200 -0.025 0.000 2.219 283 E HA -0.103 4.246 4.350 -0.000 0.000 0.198 283 E C 2.013 178.599 176.600 -0.023 0.000 0.998 283 E CA 1.418 57.805 56.400 -0.022 0.000 0.818 283 E CB -0.310 29.385 29.700 -0.008 0.000 0.741 283 E HN 0.736 nan 8.360 nan 0.000 0.477 284 I N -0.155 120.401 120.570 -0.023 0.000 2.400 284 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 284 I C 2.624 178.731 176.117 -0.017 0.000 1.109 284 I CA 0.503 61.795 61.300 -0.014 0.000 1.425 284 I CB -0.275 37.713 38.000 -0.019 0.000 1.094 284 I HN -0.050 nan 8.210 nan 0.000 0.425 285 R N 1.696 122.157 120.500 -0.064 0.000 2.159 285 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 285 R C 1.978 178.077 176.300 -0.335 0.000 1.131 285 R CA 1.660 57.680 56.100 -0.134 0.000 0.982 285 R CB -0.197 30.006 30.300 -0.162 0.000 0.868 285 R HN 0.324 nan 8.270 nan 0.000 0.453 286 N N 0.377 118.941 118.700 -0.226 0.000 2.080 286 N HA -0.155 4.585 4.740 -0.000 0.000 0.189 286 N C 1.503 176.990 175.510 -0.039 0.000 1.036 286 N CA 1.296 54.235 53.050 -0.186 0.000 0.846 286 N CB -0.459 37.977 38.487 -0.085 0.000 1.015 286 N HN 0.204 nan 8.380 nan 0.000 0.423 287 L N 0.821 122.050 121.223 0.011 0.000 2.191 287 L HA -0.121 4.218 4.340 -0.000 0.000 0.212 287 L C 2.060 178.999 176.870 0.115 0.000 1.103 287 L CA 1.783 56.660 54.840 0.060 0.000 0.769 287 L CB -1.017 41.075 42.059 0.055 0.000 0.908 287 L HN 0.298 nan 8.230 nan 0.000 0.438 288 H N -1.352 117.733 119.070 0.026 0.000 2.457 288 H HA -0.113 4.442 4.556 -0.000 0.000 0.294 288 H C 1.790 177.257 175.328 0.230 0.000 1.064 288 H CA 1.979 58.080 56.048 0.089 0.000 1.330 288 H CB -0.317 29.480 29.762 0.057 0.000 1.395 288 H HN 0.630 nan 8.280 nan 0.000 0.541 289 H N -1.232 117.848 119.070 0.017 0.000 2.563 289 H HA 0.049 4.605 4.556 -0.000 0.000 0.272 289 H C 1.159 176.551 175.328 0.106 0.000 1.005 289 H CA 0.649 56.734 56.048 0.062 0.000 1.171 289 H CB 0.502 30.284 29.762 0.033 0.000 1.351 289 H HN 0.404 nan 8.280 nan 0.000 0.602 290 I N -0.714 119.951 120.570 0.159 0.000 3.570 290 I HA -0.111 4.059 4.170 -0.000 0.000 0.270 290 I C 1.642 177.805 176.117 0.077 0.000 1.162 290 I CA 0.163 61.537 61.300 0.122 0.000 1.413 290 I CB 0.285 38.344 38.000 0.098 0.000 1.437 290 I HN 0.097 nan 8.210 nan 0.000 0.457 291 L N 1.499 122.761 121.223 0.065 0.000 2.447 291 L HA -0.023 4.317 4.340 -0.000 0.000 0.225 291 L C 1.037 177.927 176.870 0.034 0.000 1.148 291 L CA 0.795 55.671 54.840 0.060 0.000 0.808 291 L CB -1.421 40.690 42.059 0.087 0.000 0.928 291 L HN 0.552 nan 8.230 nan 0.000 0.448 292 G N 1.028 109.816 108.800 -0.020 0.000 2.352 292 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.283 292 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.283 292 G C 0.561 175.447 174.900 -0.022 0.000 0.946 292 G CA 0.271 45.339 45.100 -0.054 0.000 1.317 292 G HN 0.564 nan 8.290 nan 0.000 0.478 293 G N -0.218 108.578 108.800 -0.006 0.000 4.291 293 G HA2 0.699 4.658 3.960 -0.000 0.000 0.304 293 G HA3 0.699 4.658 3.960 -0.000 0.000 0.304 293 G C 0.758 175.803 174.900 0.242 0.000 1.264 293 G CA 0.819 46.004 45.100 0.142 0.000 1.039 293 G HN 1.620 nan 8.290 nan 0.000 0.578 294 A N 0.255 123.143 122.820 0.114 0.000 2.561 294 A HA 0.420 4.739 4.320 -0.000 0.000 0.234 294 A C 0.060 177.697 177.584 0.088 0.000 1.055 294 A CA -0.020 52.098 52.037 0.135 0.000 0.756 294 A CB 0.521 19.529 19.000 0.013 0.000 0.986 294 A HN 0.743 nan 8.150 nan 0.000 0.505 295 L N 2.761 124.033 121.223 0.081 0.000 2.312 295 L HA 0.282 4.622 4.340 -0.000 0.000 0.281 295 L C 0.506 177.372 176.870 -0.006 0.000 1.070 295 L CA -0.388 54.468 54.840 0.026 0.000 0.805 295 L CB 0.848 42.916 42.059 0.016 0.000 1.174 295 L HN 0.829 nan 8.230 nan 0.000 0.434 296 N N 5.166 123.854 118.700 -0.019 0.000 2.518 296 N HA 0.131 4.871 4.740 -0.000 0.000 0.266 296 N C -2.010 173.482 175.510 -0.030 0.000 1.196 296 N CA -1.178 51.852 53.050 -0.035 0.000 0.947 296 N CB 1.655 40.121 38.487 -0.036 0.000 1.098 296 N HN 0.457 nan 8.380 nan 0.000 0.450 297 P HA -0.164 nan 4.420 nan 0.000 0.215 297 P C 0.988 178.291 177.300 0.006 0.000 1.163 297 P CA 1.469 64.553 63.100 -0.027 0.000 0.894 297 P CB 0.167 31.838 31.700 -0.048 0.000 0.791 298 N N -0.413 118.282 118.700 -0.010 0.000 2.037 298 N HA -0.226 4.513 4.740 -0.000 0.000 0.196 298 N C 1.746 177.285 175.510 0.049 0.000 1.034 298 N CA 1.896 54.952 53.050 0.011 0.000 0.861 298 N CB -0.807 37.668 38.487 -0.020 0.000 1.039 298 N HN 0.095 nan 8.380 nan 0.000 0.427 299 A N 1.436 124.263 122.820 0.013 0.000 1.883 299 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 299 A C 2.493 180.081 177.584 0.006 0.000 1.186 299 A CA 2.131 54.170 52.037 0.002 0.000 0.624 299 A CB -0.943 18.047 19.000 -0.016 0.000 0.822 299 A HN 0.374 nan 8.150 nan 0.000 0.444 300 A N -1.368 121.458 122.820 0.010 0.000 1.892 300 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 300 A C 2.169 179.759 177.584 0.010 0.000 1.188 300 A CA 1.957 53.994 52.037 0.001 0.000 0.631 300 A CB -0.990 18.012 19.000 0.002 0.000 0.822 300 A HN 0.798 nan 8.150 nan 0.000 0.447 301 Y N 0.475 120.741 120.300 -0.057 0.000 2.097 301 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 301 Y C 2.055 177.914 175.900 -0.067 0.000 1.152 301 Y CA 1.982 60.047 58.100 -0.058 0.000 1.136 301 Y CB -0.417 38.009 38.460 -0.056 0.000 0.975 301 Y HN 0.229 nan 8.280 nan 0.000 0.498 302 L N -0.542 120.676 121.223 -0.008 0.000 2.089 302 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 302 L C 2.354 179.110 176.870 -0.189 0.000 1.079 302 L CA 1.686 56.462 54.840 -0.107 0.000 0.758 302 L CB -0.623 41.416 42.059 -0.033 0.000 0.891 302 L HN 0.309 nan 8.230 nan 0.000 0.433 303 I N -0.458 120.027 120.570 -0.141 0.000 2.233 303 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 303 I C 2.348 178.362 176.117 -0.172 0.000 1.093 303 I CA 1.249 62.475 61.300 -0.122 0.000 1.380 303 I CB -0.139 37.809 38.000 -0.085 0.000 1.067 303 I HN 0.089 nan 8.210 nan 0.000 0.413 304 I N -0.034 120.397 120.570 -0.231 0.000 2.151 304 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 304 I C 2.729 178.652 176.117 -0.324 0.000 1.080 304 I CA 1.465 62.605 61.300 -0.265 0.000 1.339 304 I CB -0.540 37.279 38.000 -0.302 0.000 1.039 304 I HN 0.230 nan 8.210 nan 0.000 0.409 305 R N 0.934 121.140 120.500 -0.489 0.000 2.096 305 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 305 R C 2.337 178.497 176.300 -0.233 0.000 1.127 305 R CA 1.606 57.455 56.100 -0.418 0.000 0.968 305 R CB -0.462 29.529 30.300 -0.516 0.000 0.861 305 R HN 0.453 nan 8.270 nan 0.000 0.440 306 G N 0.531 109.211 108.800 -0.200 0.000 2.402 306 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 306 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 306 G C 1.392 176.307 174.900 0.026 0.000 1.162 306 G CA 0.500 45.571 45.100 -0.048 0.000 0.777 306 G HN 0.239 nan 8.290 nan 0.000 0.539 307 M N 0.411 119.988 119.600 -0.038 0.000 2.549 307 M HA 0.044 4.524 4.480 -0.000 0.000 0.260 307 M C 2.144 178.426 176.300 -0.030 0.000 1.076 307 M CA 0.583 55.865 55.300 -0.029 0.000 1.090 307 M CB -0.005 32.548 32.600 -0.078 0.000 1.418 307 M HN 0.038 nan 8.290 nan 0.000 0.486 308 K N 0.058 120.431 120.400 -0.045 0.000 2.209 308 K HA -0.083 4.236 4.320 -0.000 0.000 0.204 308 K C 1.478 178.131 176.600 0.088 0.000 1.048 308 K CA 1.570 57.836 56.287 -0.035 0.000 0.940 308 K CB -0.374 32.086 32.500 -0.066 0.000 0.729 308 K HN 0.421 nan 8.250 nan 0.000 0.451 309 T N -1.718 112.916 114.554 0.134 0.000 3.415 309 T HA 0.164 4.514 4.350 -0.000 0.000 0.282 309 T C 1.124 175.967 174.700 0.238 0.000 1.007 309 T CA -0.450 61.775 62.100 0.209 0.000 0.958 309 T CB 0.048 68.987 68.868 0.119 0.000 1.171 309 T HN -0.116 nan 8.240 nan 0.000 0.500 310 L N 2.861 124.241 121.223 0.261 0.000 1.955 310 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 310 L C 2.695 179.722 176.870 0.261 0.000 1.072 310 L CA 2.459 57.416 54.840 0.195 0.000 0.755 310 L CB -0.936 41.169 42.059 0.077 0.000 0.888 310 L HN 0.659 nan 8.230 nan 0.000 0.432 311 H N -0.188 118.883 119.070 0.002 0.000 2.265 311 H HA -0.229 4.326 4.556 -0.000 0.000 0.293 311 H C 2.273 177.609 175.328 0.014 0.000 1.089 311 H CA 2.269 58.316 56.048 -0.002 0.000 1.244 311 H CB -1.604 28.156 29.762 -0.003 0.000 1.355 311 H HN 0.405 nan 8.280 nan 0.000 0.485 312 L N 0.305 121.278 121.223 -0.416 0.000 1.997 312 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 312 L C 3.083 179.911 176.870 -0.070 0.000 1.074 312 L CA 2.159 56.815 54.840 -0.306 0.000 0.763 312 L CB -0.640 41.228 42.059 -0.319 0.000 0.890 312 L HN 0.260 nan 8.230 nan 0.000 0.434 313 R N -0.484 120.021 120.500 0.008 0.000 2.070 313 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 313 R C 2.276 178.632 176.300 0.094 0.000 1.138 313 R CA 1.446 57.583 56.100 0.062 0.000 0.936 313 R CB -0.625 29.729 30.300 0.089 0.000 0.839 313 R HN 0.164 nan 8.270 nan 0.000 0.429 314 V N 1.411 121.379 119.914 0.091 0.000 2.252 314 V HA -0.348 3.771 4.120 -0.000 0.000 0.249 314 V C 2.435 178.558 176.094 0.049 0.000 1.056 314 V CA 1.949 64.283 62.300 0.057 0.000 1.022 314 V CB -0.683 31.132 31.823 -0.013 0.000 0.641 314 V HN 0.414 nan 8.190 nan 0.000 0.445 315 Q N -0.652 119.164 119.800 0.027 0.000 2.012 315 Q HA -0.407 3.933 4.340 -0.000 0.000 0.211 315 Q C 2.406 178.423 176.000 0.028 0.000 1.009 315 Q CA 2.849 58.660 55.803 0.013 0.000 0.866 315 Q CB -0.285 28.446 28.738 -0.011 0.000 0.945 315 Q HN 0.729 nan 8.270 nan 0.000 0.414 316 Q N 0.243 120.063 119.800 0.033 0.000 2.045 316 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 316 Q C 1.913 177.965 176.000 0.086 0.000 0.991 316 Q CA 2.292 58.123 55.803 0.046 0.000 0.851 316 Q CB -0.111 28.660 28.738 0.055 0.000 0.911 316 Q HN 0.406 nan 8.270 nan 0.000 0.418 317 Q N -0.404 119.481 119.800 0.142 0.000 2.084 317 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 317 Q C 2.026 178.147 176.000 0.202 0.000 0.978 317 Q CA 1.238 57.176 55.803 0.224 0.000 0.844 317 Q CB -0.240 28.696 28.738 0.329 0.000 0.898 317 Q HN 0.442 nan 8.270 nan 0.000 0.426 318 N N 0.316 119.109 118.700 0.156 0.000 2.094 318 N HA -0.129 4.610 4.740 -0.000 0.000 0.191 318 N C 1.736 177.332 175.510 0.143 0.000 1.023 318 N CA 1.554 54.704 53.050 0.167 0.000 0.857 318 N CB -0.198 38.337 38.487 0.081 0.000 1.013 318 N HN 0.116 nan 8.380 nan 0.000 0.426 319 S N -0.167 115.563 115.700 0.050 0.000 2.326 319 S HA -0.063 4.407 4.470 -0.000 0.000 0.211 319 S C 2.031 176.556 174.600 -0.126 0.000 1.031 319 S CA 1.476 59.650 58.200 -0.044 0.000 0.985 319 S CB -0.953 62.189 63.200 -0.097 0.000 0.961 319 S HN 0.320 nan 8.310 nan 0.000 0.436 320 T N 3.033 117.516 114.554 -0.118 0.000 2.635 320 T HA -0.310 4.040 4.350 -0.000 0.000 0.265 320 T C 1.995 176.476 174.700 -0.366 0.000 1.058 320 T CA 1.838 63.866 62.100 -0.120 0.000 1.162 320 T CB -0.977 67.906 68.868 0.026 0.000 0.859 320 T HN 0.499 nan 8.240 nan 0.000 0.449 321 A N 1.502 124.141 122.820 -0.302 0.000 1.842 321 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 321 A C 2.229 179.498 177.584 -0.525 0.000 1.206 321 A CA 2.084 53.896 52.037 -0.375 0.000 0.630 321 A CB -1.190 17.892 19.000 0.136 0.000 0.839 321 A HN 0.419 nan 8.150 nan 0.000 0.447 322 L N 0.061 121.064 121.223 -0.367 0.000 1.957 322 L HA -0.275 4.065 4.340 -0.000 0.000 0.228 322 L C 2.524 179.229 176.870 -0.274 0.000 1.086 322 L CA 2.685 57.337 54.840 -0.314 0.000 0.796 322 L CB -1.033 41.049 42.059 0.038 0.000 0.900 322 L HN 0.468 nan 8.230 nan 0.000 0.439 323 R N -1.389 118.976 120.500 -0.225 0.000 2.134 323 R HA -0.245 4.095 4.340 -0.000 0.000 0.248 323 R C 2.160 178.404 176.300 -0.092 0.000 1.143 323 R CA 1.963 57.944 56.100 -0.199 0.000 0.957 323 R CB -0.661 29.370 30.300 -0.447 0.000 0.867 323 R HN 0.424 nan 8.270 nan 0.000 0.441 324 M N 0.047 119.573 119.600 -0.123 0.000 2.159 324 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 324 M C 2.344 178.515 176.300 -0.216 0.000 1.063 324 M CA 1.397 56.579 55.300 -0.198 0.000 1.110 324 M CB -1.121 31.095 32.600 -0.640 0.000 1.374 324 M HN 0.202 nan 8.290 nan 0.000 0.411 325 A N 0.183 122.835 122.820 -0.279 0.000 1.834 325 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 325 A C 2.047 179.545 177.584 -0.144 0.000 1.203 325 A CA 2.034 53.937 52.037 -0.224 0.000 0.621 325 A CB -0.949 17.802 19.000 -0.415 0.000 0.841 325 A HN 0.542 nan 8.150 nan 0.000 0.446 326 E N -0.393 119.727 120.200 -0.134 0.000 2.068 326 E HA -0.253 4.097 4.350 -0.000 0.000 0.207 326 E C 1.950 178.506 176.600 -0.074 0.000 1.032 326 E CA 1.670 58.016 56.400 -0.090 0.000 0.839 326 E CB -0.470 29.182 29.700 -0.080 0.000 0.758 326 E HN 0.667 nan 8.360 nan 0.000 0.457 327 I N 0.875 121.406 120.570 -0.064 0.000 2.185 327 I HA -0.338 3.831 4.170 -0.000 0.000 0.246 327 I C 2.501 178.586 176.117 -0.052 0.000 1.088 327 I CA 1.225 62.500 61.300 -0.043 0.000 1.347 327 I CB -0.416 37.570 38.000 -0.023 0.000 1.041 327 I HN 0.178 nan 8.210 nan 0.000 0.415 328 L N 0.322 121.476 121.223 -0.114 0.000 1.994 328 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 328 L C 2.635 179.448 176.870 -0.096 0.000 1.071 328 L CA 1.644 56.379 54.840 -0.175 0.000 0.745 328 L CB -0.627 41.218 42.059 -0.357 0.000 0.892 328 L HN 0.256 nan 8.230 nan 0.000 0.431 329 E N 0.350 120.500 120.200 -0.083 0.000 2.130 329 E HA -0.279 4.070 4.350 -0.000 0.000 0.196 329 E C 2.020 178.589 176.600 -0.051 0.000 0.998 329 E CA 1.501 57.862 56.400 -0.066 0.000 0.806 329 E CB -0.033 29.624 29.700 -0.072 0.000 0.738 329 E HN 0.467 nan 8.360 nan 0.000 0.459 330 A N 0.303 123.098 122.820 -0.042 0.000 2.119 330 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 330 A C 0.997 178.562 177.584 -0.032 0.000 1.152 330 A CA 0.279 52.290 52.037 -0.043 0.000 0.708 330 A CB -0.443 18.528 19.000 -0.048 0.000 0.805 330 A HN 0.383 nan 8.150 nan 0.000 0.460 331 H N 0.867 119.879 119.070 -0.098 0.000 2.848 331 H HA 0.101 4.657 4.556 -0.000 0.000 0.341 331 H C -1.473 173.806 175.328 -0.082 0.000 1.060 331 H CA -1.098 54.893 56.048 -0.096 0.000 1.444 331 H CB 1.304 30.987 29.762 -0.132 0.000 1.446 331 H HN 0.123 nan 8.280 nan 0.000 0.583 332 P HA -0.076 nan 4.420 nan 0.000 0.217 332 P C 0.844 178.229 177.300 0.143 0.000 1.151 332 P CA 1.152 64.264 63.100 0.020 0.000 0.828 332 P CB 0.471 32.125 31.700 -0.078 0.000 0.788 333 K N -0.514 120.113 120.400 0.378 0.000 2.432 333 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 333 K C 0.354 176.958 176.600 0.007 0.000 1.038 333 K CA 0.230 56.602 56.287 0.141 0.000 0.986 333 K CB -0.104 32.440 32.500 0.073 0.000 0.782 333 K HN -0.011 nan 8.250 nan 0.000 0.485 334 V N 1.757 121.685 119.914 0.023 0.000 2.334 334 V HA 0.142 4.261 4.120 -0.000 0.000 0.267 334 V C 1.104 177.222 176.094 0.040 0.000 1.040 334 V CA -0.299 61.987 62.300 -0.023 0.000 0.866 334 V CB 1.089 32.846 31.823 -0.109 0.000 1.019 334 V HN 0.170 nan 8.190 nan 0.000 0.468 335 R N 3.120 123.668 120.500 0.081 0.000 2.075 335 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 335 R C 0.821 177.181 176.300 0.099 0.000 1.126 335 R CA 1.436 57.588 56.100 0.087 0.000 0.963 335 R CB 0.145 30.516 30.300 0.118 0.000 0.858 335 R HN 0.757 nan 8.270 nan 0.000 0.435 336 H N -1.601 117.504 119.070 0.058 0.000 3.037 336 H HA 0.453 5.008 4.556 -0.000 0.000 0.355 336 H C -1.831 173.510 175.328 0.021 0.000 1.263 336 H CA -0.786 55.245 56.048 -0.030 0.000 1.129 336 H CB 2.005 31.713 29.762 -0.089 0.000 1.861 336 H HN -0.081 nan 8.280 nan 0.000 0.546 337 V N 3.965 124.083 119.914 0.339 0.000 2.623 337 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 337 V C -1.277 174.904 176.094 0.145 0.000 1.054 337 V CA -0.691 61.778 62.300 0.281 0.000 0.882 337 V CB 1.637 33.559 31.823 0.165 0.000 1.002 337 V HN 0.558 nan 8.190 nan 0.000 0.424 338 Y N 4.595 125.140 120.300 0.409 0.000 2.331 338 Y HA 0.753 5.302 4.550 -0.000 0.000 0.338 338 Y C -0.579 175.608 175.900 0.478 0.000 0.976 338 Y CA -0.871 57.465 58.100 0.394 0.000 1.137 338 Y CB 1.395 40.054 38.460 0.333 0.000 1.172 338 Y HN 0.641 nan 8.280 nan 0.000 0.478 339 Y N 5.038 125.595 120.300 0.427 0.000 2.294 339 Y HA 0.275 4.825 4.550 -0.000 0.000 0.316 339 Y C -2.522 173.321 175.900 -0.095 0.000 1.265 339 Y CA -2.560 55.643 58.100 0.173 0.000 1.149 339 Y CB 2.101 40.629 38.460 0.114 0.000 1.293 339 Y HN 0.265 nan 8.280 nan 0.000 0.416 340 P HA -0.058 nan 4.420 nan 0.000 0.221 340 P C 1.327 178.047 177.300 -0.967 0.000 1.145 340 P CA 2.105 64.659 63.100 -0.910 0.000 0.795 340 P CB 0.296 31.674 31.700 -0.536 0.000 0.775 341 G N -0.833 107.187 108.800 -1.300 0.000 2.448 341 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.218 341 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.218 341 G C 0.563 175.053 174.900 -0.683 0.000 1.135 341 G CA 0.049 44.319 45.100 -1.383 0.000 0.784 341 G HN 0.212 nan 8.290 nan 0.000 0.543 342 L N 0.508 121.548 121.223 -0.305 0.000 2.452 342 L HA 0.132 4.472 4.340 -0.000 0.000 0.267 342 L C 1.672 178.236 176.870 -0.509 0.000 1.188 342 L CA -0.424 54.257 54.840 -0.265 0.000 0.821 342 L CB 0.874 42.917 42.059 -0.027 0.000 1.102 342 L HN 0.165 nan 8.230 nan 0.000 0.470 343 Q N 0.693 120.269 119.800 -0.373 0.000 2.230 343 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 343 Q C 1.976 177.976 176.000 -0.000 0.000 0.963 343 Q CA 1.406 57.099 55.803 -0.184 0.000 0.866 343 Q CB 0.096 28.822 28.738 -0.020 0.000 0.931 343 Q HN 0.849 nan 8.270 nan 0.000 0.452 344 S N 0.072 115.753 115.700 -0.032 0.000 2.447 344 S HA -0.102 4.367 4.470 -0.000 0.000 0.233 344 S C 0.870 175.503 174.600 0.055 0.000 1.006 344 S CA 0.281 58.477 58.200 -0.008 0.000 0.957 344 S CB -0.389 62.767 63.200 -0.072 0.000 0.773 344 S HN 0.376 nan 8.310 nan 0.000 0.507 345 H N 3.635 122.713 119.070 0.013 0.000 2.929 345 H HA 0.111 4.667 4.556 -0.000 0.000 0.317 345 H C -1.779 173.627 175.328 0.130 0.000 1.031 345 H CA -1.404 54.688 56.048 0.072 0.000 1.466 345 H CB 0.956 30.741 29.762 0.038 0.000 1.482 345 H HN -0.027 nan 8.280 nan 0.000 0.561 346 P HA -0.200 nan 4.420 nan 0.000 0.217 346 P C 0.468 177.950 177.300 0.304 0.000 1.158 346 P CA 1.647 64.790 63.100 0.071 0.000 0.887 346 P CB 0.289 31.951 31.700 -0.064 0.000 0.792 347 E N -2.223 118.246 120.200 0.449 0.000 2.496 347 E HA 0.009 4.359 4.350 -0.000 0.000 0.202 347 E C 1.114 177.815 176.600 0.169 0.000 1.021 347 E CA -0.223 56.322 56.400 0.242 0.000 1.015 347 E CB -0.866 28.908 29.700 0.123 0.000 1.102 347 E HN 0.380 nan 8.360 nan 0.000 0.452 348 H N 3.284 122.505 119.070 0.251 0.000 2.390 348 H HA -0.204 4.352 4.556 -0.000 0.000 0.298 348 H C 1.982 177.368 175.328 0.095 0.000 1.106 348 H CA 2.558 58.664 56.048 0.097 0.000 1.297 348 H CB -0.146 29.680 29.762 0.107 0.000 1.375 348 H HN 0.408 nan 8.280 nan 0.000 0.509 349 H N -0.776 118.208 119.070 -0.143 0.000 2.457 349 H HA -0.049 4.506 4.556 -0.000 0.000 0.294 349 H C 2.321 177.599 175.328 -0.083 0.000 1.064 349 H CA 1.428 57.357 56.048 -0.199 0.000 1.330 349 H CB -0.731 28.971 29.762 -0.099 0.000 1.395 349 H HN 0.480 nan 8.280 nan 0.000 0.541 350 I N 1.095 121.337 120.570 -0.547 0.000 2.339 350 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 350 I C 3.008 179.058 176.117 -0.112 0.000 1.096 350 I CA 0.792 61.898 61.300 -0.323 0.000 1.408 350 I CB -0.389 37.406 38.000 -0.342 0.000 1.092 350 I HN 0.269 nan 8.210 nan 0.000 0.423 351 A N 0.953 123.747 122.820 -0.043 0.000 1.883 351 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 351 A C 2.371 180.072 177.584 0.196 0.000 1.186 351 A CA 1.841 53.945 52.037 0.111 0.000 0.624 351 A CB -0.585 18.533 19.000 0.197 0.000 0.822 351 A HN 0.290 nan 8.150 nan 0.000 0.444 352 K N -0.380 120.119 120.400 0.165 0.000 2.209 352 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 352 K C 2.090 178.717 176.600 0.045 0.000 1.048 352 K CA 1.605 57.980 56.287 0.147 0.000 0.940 352 K CB -0.070 32.406 32.500 -0.041 0.000 0.729 352 K HN 0.639 nan 8.250 nan 0.000 0.451 353 K N 0.533 120.932 120.400 -0.002 0.000 2.284 353 K HA -0.088 4.231 4.320 -0.000 0.000 0.198 353 K C 1.584 178.171 176.600 -0.021 0.000 1.048 353 K CA 0.809 57.087 56.287 -0.015 0.000 0.987 353 K CB 0.258 32.743 32.500 -0.025 0.000 0.800 353 K HN 0.187 nan 8.250 nan 0.000 0.486 354 Q N -0.269 119.515 119.800 -0.027 0.000 2.280 354 Q HA 0.263 4.602 4.340 -0.000 0.000 0.228 354 Q C 0.498 176.465 176.000 -0.054 0.000 0.857 354 Q CA -0.243 55.539 55.803 -0.035 0.000 0.939 354 Q CB 0.354 29.073 28.738 -0.032 0.000 1.114 354 Q HN 0.134 nan 8.270 nan 0.000 0.514 355 M N 0.867 120.423 119.600 -0.075 0.000 2.706 355 M HA 0.333 4.813 4.480 -0.000 0.000 0.304 355 M C 0.330 176.493 176.300 -0.228 0.000 1.217 355 M CA -0.183 55.017 55.300 -0.167 0.000 0.922 355 M CB 2.043 34.496 32.600 -0.244 0.000 1.637 355 M HN 0.142 nan 8.290 nan 0.000 0.492 356 T N -3.204 111.168 114.554 -0.303 0.000 2.975 356 T HA 0.436 4.786 4.350 -0.000 0.000 0.261 356 T C 0.351 174.793 174.700 -0.429 0.000 0.984 356 T CA 0.125 62.064 62.100 -0.268 0.000 0.911 356 T CB 0.355 69.132 68.868 -0.151 0.000 1.127 356 T HN 0.827 nan 8.240 nan 0.000 0.514 357 G N 0.107 108.523 108.800 -0.639 0.000 2.727 357 G HA2 0.572 4.531 3.960 -0.000 0.000 0.289 357 G HA3 0.572 4.531 3.960 -0.000 0.000 0.289 357 G C -1.341 172.929 174.900 -1.049 0.000 1.418 357 G CA -0.957 43.718 45.100 -0.708 0.000 0.818 357 G HN 0.111 nan 8.290 nan 0.000 0.486 358 F N 0.791 120.730 119.950 -0.020 0.000 2.810 358 F HA 0.534 5.061 4.527 -0.000 0.000 0.353 358 F C 1.204 176.982 175.800 -0.037 0.000 1.227 358 F CA -0.158 57.742 58.000 -0.166 0.000 1.210 358 F CB 0.787 39.498 39.000 -0.482 0.000 1.039 358 F HN 1.118 nan 8.300 nan 0.000 0.509 359 G N 0.822 109.701 108.800 0.132 0.000 2.752 359 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.234 359 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.234 359 G C 0.852 176.019 174.900 0.444 0.000 1.367 359 G CA -0.214 45.008 45.100 0.204 0.000 0.879 359 G HN 0.799 nan 8.290 nan 0.000 0.563 360 G N -0.773 108.385 108.800 0.597 0.000 3.441 360 G HA2 0.696 4.656 3.960 -0.000 0.000 0.263 360 G HA3 0.696 4.656 3.960 -0.000 0.000 0.263 360 G C 0.448 175.779 174.900 0.719 0.000 1.014 360 G CA 1.237 46.733 45.100 0.659 0.000 0.833 360 G HN 1.893 nan 8.290 nan 0.000 0.514 361 A N 0.504 123.727 122.820 0.671 0.000 2.289 361 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 361 A C -0.856 177.047 177.584 0.532 0.000 1.208 361 A CA -0.313 52.024 52.037 0.500 0.000 0.845 361 A CB 1.384 20.640 19.000 0.426 0.000 1.125 361 A HN 0.311 nan 8.150 nan 0.000 0.517 362 V N 2.757 122.954 119.914 0.472 0.000 2.525 362 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 362 V C -0.013 176.352 176.094 0.451 0.000 1.034 362 V CA -0.406 62.214 62.300 0.533 0.000 0.863 362 V CB 1.881 34.080 31.823 0.626 0.000 0.999 362 V HN 0.905 nan 8.190 nan 0.000 0.423 363 S N 5.443 121.393 115.700 0.415 0.000 2.509 363 S HA 0.916 5.386 4.470 -0.000 0.000 0.297 363 S C -0.764 174.182 174.600 0.576 0.000 1.118 363 S CA -0.454 57.905 58.200 0.265 0.000 1.074 363 S CB 1.103 64.339 63.200 0.059 0.000 1.038 363 S HN 0.707 nan 8.310 nan 0.000 0.498 364 F N -0.740 119.434 119.950 0.373 0.000 2.654 364 F HA 0.528 5.055 4.527 -0.000 0.000 0.314 364 F C -0.888 175.091 175.800 0.297 0.000 1.116 364 F CA -1.076 57.160 58.000 0.394 0.000 1.017 364 F CB 0.819 39.971 39.000 0.254 0.000 1.285 364 F HN 0.390 nan 8.300 nan 0.000 0.448 365 E N 2.638 123.128 120.200 0.483 0.000 2.301 365 E HA 0.556 4.906 4.350 -0.000 0.000 0.275 365 E C -0.879 175.897 176.600 0.294 0.000 1.030 365 E CA -1.112 55.473 56.400 0.307 0.000 0.852 365 E CB 2.652 32.534 29.700 0.303 0.000 1.060 365 E HN 0.475 nan 8.360 nan 0.000 0.401 366 V N 1.742 121.768 119.914 0.188 0.000 2.716 366 V HA 0.017 4.136 4.120 -0.000 0.000 0.304 366 V C 0.064 176.203 176.094 0.075 0.000 1.053 366 V CA -0.568 61.795 62.300 0.104 0.000 0.984 366 V CB 1.669 33.509 31.823 0.027 0.000 1.021 366 V HN 0.678 nan 8.190 nan 0.000 0.467 367 D N 2.416 122.840 120.400 0.040 0.000 2.600 367 D HA 0.476 5.116 4.640 -0.000 0.000 0.226 367 D C 0.338 176.662 176.300 0.040 0.000 1.119 367 D CA 0.942 54.968 54.000 0.044 0.000 1.051 367 D CB -0.369 40.453 40.800 0.036 0.000 1.106 367 D HN 0.783 nan 8.370 nan 0.000 0.491 368 G N 1.396 110.227 108.800 0.052 0.000 2.510 368 G HA2 0.324 4.284 3.960 -0.000 0.000 0.277 368 G HA3 0.324 4.284 3.960 -0.000 0.000 0.277 368 G C -1.402 173.535 174.900 0.063 0.000 1.223 368 G CA -0.419 44.713 45.100 0.053 0.000 0.887 368 G HN 0.330 nan 8.290 nan 0.000 0.485 369 D N -1.120 119.320 120.400 0.067 0.000 2.687 369 D HA 0.357 4.997 4.640 -0.000 0.000 0.264 369 D C 1.409 177.759 176.300 0.083 0.000 1.091 369 D CA -0.749 53.294 54.000 0.073 0.000 1.123 369 D CB 0.865 41.705 40.800 0.066 0.000 1.407 369 D HN 0.362 nan 8.370 nan 0.000 0.591 370 L N -0.195 121.084 121.223 0.093 0.000 1.980 370 L HA -0.226 4.114 4.340 -0.000 0.000 0.232 370 L C 2.227 179.144 176.870 0.078 0.000 1.092 370 L CA 1.770 56.672 54.840 0.103 0.000 0.808 370 L CB -0.920 41.224 42.059 0.141 0.000 0.908 370 L HN 0.466 nan 8.230 nan 0.000 0.442 371 L N -0.317 120.949 121.223 0.072 0.000 2.129 371 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 371 L C 2.562 179.470 176.870 0.063 0.000 1.087 371 L CA 2.103 56.976 54.840 0.056 0.000 0.757 371 L CB -1.695 40.396 42.059 0.053 0.000 0.896 371 L HN 0.441 nan 8.230 nan 0.000 0.434 372 T N -1.282 113.315 114.554 0.073 0.000 2.732 372 T HA -0.126 4.224 4.350 -0.000 0.000 0.261 372 T C 1.861 176.631 174.700 0.118 0.000 1.040 372 T CA 1.742 63.892 62.100 0.083 0.000 1.145 372 T CB -0.166 68.745 68.868 0.072 0.000 0.866 372 T HN 0.300 nan 8.240 nan 0.000 0.427 373 T N 2.195 116.821 114.554 0.120 0.000 2.720 373 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 373 T C 2.346 177.162 174.700 0.194 0.000 1.037 373 T CA 1.258 63.462 62.100 0.174 0.000 1.144 373 T CB -0.589 68.359 68.868 0.134 0.000 0.864 373 T HN 0.418 nan 8.240 nan 0.000 0.444 374 A N 1.605 124.487 122.820 0.104 0.000 1.883 374 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 374 A C 2.213 179.834 177.584 0.061 0.000 1.186 374 A CA 2.092 54.158 52.037 0.049 0.000 0.624 374 A CB -0.636 18.366 19.000 0.003 0.000 0.822 374 A HN 0.491 nan 8.150 nan 0.000 0.444 375 K N -1.523 118.928 120.400 0.086 0.000 2.113 375 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 375 K C 1.762 178.441 176.600 0.132 0.000 1.047 375 K CA 1.859 58.197 56.287 0.086 0.000 0.928 375 K CB -0.354 32.202 32.500 0.093 0.000 0.716 375 K HN 0.443 nan 8.250 nan 0.000 0.446 376 F N 1.506 121.476 119.950 0.034 0.000 2.014 376 F HA -0.237 4.290 4.527 -0.000 0.000 0.295 376 F C 2.061 177.891 175.800 0.050 0.000 1.145 376 F CA 1.937 59.968 58.000 0.053 0.000 1.178 376 F CB -1.120 37.930 39.000 0.084 0.000 0.972 376 F HN -0.065 nan 8.300 nan 0.000 0.476 377 V N -0.304 119.400 119.914 -0.349 0.000 2.380 377 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 377 V C 1.967 177.897 176.094 -0.274 0.000 1.063 377 V CA 2.554 64.582 62.300 -0.454 0.000 1.055 377 V CB -1.178 30.510 31.823 -0.224 0.000 0.657 377 V HN 0.353 nan 8.190 nan 0.000 0.455 378 D N 1.174 121.487 120.400 -0.144 0.000 2.178 378 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 378 D C 2.222 178.464 176.300 -0.097 0.000 0.980 378 D CA 1.817 55.758 54.000 -0.098 0.000 0.842 378 D CB -0.368 40.403 40.800 -0.049 0.000 0.948 378 D HN 0.662 nan 8.370 nan 0.000 0.472 379 A N 0.213 122.972 122.820 -0.100 0.000 2.014 379 A HA 0.023 4.342 4.320 -0.000 0.000 0.218 379 A C 1.169 178.695 177.584 -0.097 0.000 1.163 379 A CA 0.127 52.126 52.037 -0.063 0.000 0.652 379 A CB -0.453 18.551 19.000 0.007 0.000 0.808 379 A HN 0.181 nan 8.150 nan 0.000 0.449 380 L N 0.175 121.286 121.223 -0.188 0.000 2.543 380 L HA -0.017 4.323 4.340 -0.000 0.000 0.285 380 L C 1.295 178.094 176.870 -0.118 0.000 1.236 380 L CA -0.011 54.735 54.840 -0.157 0.000 0.871 380 L CB 0.354 42.279 42.059 -0.224 0.000 1.121 380 L HN 0.283 nan 8.230 nan 0.000 0.501 381 K N 2.753 123.101 120.400 -0.087 0.000 2.399 381 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 381 K C 1.521 178.041 176.600 -0.134 0.000 1.117 381 K CA 0.488 56.717 56.287 -0.096 0.000 0.965 381 K CB 0.652 33.115 32.500 -0.061 0.000 0.983 381 K HN 0.543 nan 8.250 nan 0.000 0.531 382 I N 2.312 122.817 120.570 -0.109 0.000 2.499 382 I HA -0.009 4.161 4.170 -0.000 0.000 0.243 382 I C -1.454 174.517 176.117 -0.243 0.000 1.085 382 I CA -0.277 60.941 61.300 -0.137 0.000 1.422 382 I CB -0.792 37.194 38.000 -0.024 0.000 1.165 382 I HN -0.025 nan 8.210 nan 0.000 0.440 383 P HA -0.040 nan 4.420 nan 0.000 0.272 383 P C -1.363 175.746 177.300 -0.319 0.000 1.223 383 P CA 0.479 63.420 63.100 -0.264 0.000 0.784 383 P CB 0.303 31.753 31.700 -0.416 0.000 0.923 384 Y N 0.314 120.518 120.300 -0.161 0.000 2.310 384 Y HA 0.310 4.860 4.550 -0.000 0.000 0.326 384 Y C 1.102 176.899 175.900 -0.171 0.000 1.151 384 Y CA -0.382 57.636 58.100 -0.136 0.000 1.195 384 Y CB 0.706 39.103 38.460 -0.106 0.000 1.210 384 Y HN 0.141 nan 8.280 nan 0.000 0.483 385 I N 3.810 124.388 120.570 0.015 0.000 2.308 385 I HA 0.507 4.677 4.170 -0.000 0.000 0.293 385 I C 0.052 176.147 176.117 -0.037 0.000 1.078 385 I CA 0.134 61.398 61.300 -0.061 0.000 1.292 385 I CB -0.367 37.586 38.000 -0.078 0.000 1.423 385 I HN 0.694 nan 8.210 nan 0.000 0.493 386 A N 7.784 130.572 122.820 -0.054 0.000 2.515 386 A HA 0.760 5.080 4.320 -0.000 0.000 0.292 386 A C -2.889 174.665 177.584 -0.050 0.000 1.065 386 A CA -1.021 50.985 52.037 -0.053 0.000 0.641 386 A CB 1.089 20.051 19.000 -0.063 0.000 1.306 386 A HN 0.342 nan 8.150 nan 0.000 0.441 387 P HA 0.507 nan 4.420 nan 0.000 0.312 387 P C 0.488 177.767 177.300 -0.035 0.000 1.307 387 P CA 0.909 63.998 63.100 -0.018 0.000 0.738 387 P CB 0.352 32.042 31.700 -0.017 0.000 1.422 388 S N -2.346 113.332 115.700 -0.037 0.000 3.769 388 S HA -0.016 4.454 4.470 -0.000 0.000 0.656 388 S C -0.899 173.681 174.600 -0.033 0.000 1.960 388 S CA 0.705 58.797 58.200 -0.179 0.000 2.104 388 S CB -1.483 61.563 63.200 -0.256 0.000 0.328 388 S HN 0.659 nan 8.310 nan 0.000 1.640 389 F N -2.717 117.071 119.950 -0.269 0.000 2.829 389 F HA 0.608 5.134 4.527 -0.000 0.000 0.319 389 F C 0.728 176.219 175.800 -0.515 0.000 1.153 389 F CA -0.002 57.819 58.000 -0.299 0.000 0.912 389 F CB 0.712 39.572 39.000 -0.234 0.000 1.292 389 F HN 1.813 nan 8.300 nan 0.000 0.447 390 G N -0.350 108.262 108.800 -0.313 0.000 2.195 390 G HA2 0.231 4.191 3.960 -0.000 0.000 0.224 390 G HA3 0.231 4.191 3.960 -0.000 0.000 0.224 390 G C 0.307 175.013 174.900 -0.322 0.000 0.990 390 G CA -0.028 44.623 45.100 -0.749 0.000 0.639 390 G HN 1.785 nan 8.290 nan 0.000 0.514 391 G N -1.222 107.453 108.800 -0.208 0.000 2.502 391 G HA2 0.449 4.409 3.960 -0.000 0.000 0.305 391 G HA3 0.449 4.409 3.960 -0.000 0.000 0.305 391 G C 1.327 176.180 174.900 -0.079 0.000 1.190 391 G CA 0.404 45.413 45.100 -0.151 0.000 0.933 391 G HN 0.666 nan 8.290 nan 0.000 0.503 392 C N -0.416 118.799 119.300 -0.142 0.000 2.403 392 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 392 C C 1.262 176.266 174.990 0.024 0.000 1.248 392 C CA 0.550 59.526 59.018 -0.070 0.000 1.762 392 C CB -1.026 26.630 27.740 -0.140 0.000 2.014 392 C HN 0.657 nan 8.230 nan 0.000 0.486 393 E N 1.123 121.343 120.200 0.033 0.000 2.338 393 E HA 0.270 4.620 4.350 -0.000 0.000 0.272 393 E C 0.077 176.739 176.600 0.104 0.000 1.029 393 E CA 0.191 56.656 56.400 0.109 0.000 0.872 393 E CB 0.507 30.323 29.700 0.193 0.000 1.015 393 E HN 0.191 nan 8.360 nan 0.000 0.417 394 S N 2.055 117.818 115.700 0.105 0.000 2.565 394 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 394 S C -0.006 174.564 174.600 -0.050 0.000 1.326 394 S CA -0.367 57.873 58.200 0.067 0.000 1.045 394 S CB 0.193 63.483 63.200 0.150 0.000 0.918 394 S HN 0.309 nan 8.310 nan 0.000 0.505 395 I N 2.489 122.951 120.570 -0.180 0.000 2.769 395 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 395 I C -0.804 175.027 176.117 -0.478 0.000 1.128 395 I CA -0.914 60.252 61.300 -0.223 0.000 1.031 395 I CB 2.143 40.092 38.000 -0.085 0.000 1.235 395 I HN 0.338 nan 8.210 nan 0.000 0.423 396 V N 0.890 120.543 119.914 -0.434 0.000 3.040 396 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 396 V C -1.413 174.537 176.094 -0.240 0.000 1.115 396 V CA -0.540 61.479 62.300 -0.469 0.000 0.998 396 V CB 2.212 33.696 31.823 -0.566 0.000 1.042 396 V HN 0.881 nan 8.190 nan 0.000 0.433 397 D N 0.913 121.202 120.400 -0.185 0.000 2.683 397 D HA 0.200 4.840 4.640 -0.000 0.000 0.246 397 D C -1.396 174.852 176.300 -0.087 0.000 1.238 397 D CA -0.524 53.410 54.000 -0.111 0.000 0.759 397 D CB 2.325 43.084 40.800 -0.067 0.000 1.349 397 D HN 0.612 nan 8.370 nan 0.000 0.426 398 Q N 1.117 120.885 119.800 -0.053 0.000 2.563 398 Q HA 0.304 4.644 4.340 -0.000 0.000 0.232 398 Q C -1.799 174.218 176.000 0.028 0.000 1.106 398 Q CA -1.998 53.791 55.803 -0.023 0.000 0.913 398 Q CB 1.403 30.132 28.738 -0.015 0.000 1.175 398 Q HN 0.168 nan 8.270 nan 0.000 0.540 399 P HA -0.353 nan 4.420 nan 0.000 0.222 399 P C 0.827 178.281 177.300 0.256 0.000 1.155 399 P CA 2.055 65.234 63.100 0.131 0.000 0.890 399 P CB 0.244 31.972 31.700 0.047 0.000 0.790 400 A N -1.317 121.610 122.820 0.179 0.000 1.892 400 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 400 A C 2.195 180.022 177.584 0.404 0.000 1.188 400 A CA 2.260 54.452 52.037 0.258 0.000 0.631 400 A CB -1.516 17.612 19.000 0.213 0.000 0.822 400 A HN 0.204 nan 8.150 nan 0.000 0.447 401 I N -2.506 118.220 120.570 0.260 0.000 2.385 401 I HA -0.081 4.089 4.170 -0.000 0.000 0.244 401 I C 2.454 178.642 176.117 0.118 0.000 1.089 401 I CA 1.010 62.403 61.300 0.155 0.000 1.410 401 I CB -0.345 37.521 38.000 -0.223 0.000 1.117 401 I HN 0.243 nan 8.210 nan 0.000 0.429 402 M N 1.027 120.663 119.600 0.061 0.000 2.143 402 M HA -0.207 4.273 4.480 -0.000 0.000 0.258 402 M C 1.321 177.658 176.300 0.062 0.000 1.071 402 M CA 1.786 57.110 55.300 0.040 0.000 1.088 402 M CB -0.612 32.004 32.600 0.027 0.000 1.360 402 M HN 0.241 nan 8.290 nan 0.000 0.404 403 S N -3.017 112.745 115.700 0.105 0.000 3.101 403 S HA 0.262 4.732 4.470 -0.000 0.000 0.252 403 S C -0.137 174.306 174.600 -0.261 0.000 0.920 403 S CA -0.541 57.628 58.200 -0.053 0.000 1.158 403 S CB -0.160 62.981 63.200 -0.098 0.000 1.125 403 S HN 0.493 nan 8.310 nan 0.000 0.608 404 Y N -1.098 119.288 120.300 0.144 0.000 2.957 404 Y HA 0.286 4.836 4.550 -0.000 0.000 0.274 404 Y C 0.921 176.927 175.900 0.177 0.000 1.065 404 Y CA -0.966 57.212 58.100 0.131 0.000 1.273 404 Y CB 0.180 38.706 38.460 0.110 0.000 1.358 404 Y HN 0.505 nan 8.280 nan 0.000 0.585 405 W N 2.993 124.364 121.300 0.120 0.000 2.611 405 W HA -0.136 4.524 4.660 -0.000 0.000 0.251 405 W C 1.143 177.699 176.519 0.061 0.000 1.265 405 W CA 1.919 59.312 57.345 0.081 0.000 1.295 405 W CB 0.260 29.749 29.460 0.050 0.000 1.129 405 W HN 0.356 nan 8.180 nan 0.000 0.630 406 D N 0.333 120.792 120.400 0.098 0.000 2.363 406 D HA -0.070 4.569 4.640 -0.000 0.000 0.226 406 D C 0.708 176.979 176.300 -0.047 0.000 1.020 406 D CA 0.556 54.560 54.000 0.006 0.000 0.892 406 D CB -0.335 40.484 40.800 0.032 0.000 0.900 406 D HN 0.163 nan 8.370 nan 0.000 0.531 407 L N 0.710 121.907 121.223 -0.043 0.000 2.304 407 L HA 0.288 4.627 4.340 -0.000 0.000 0.268 407 L C 0.629 177.412 176.870 -0.144 0.000 1.010 407 L CA -1.121 53.695 54.840 -0.041 0.000 0.813 407 L CB 1.844 43.947 42.059 0.073 0.000 1.315 407 L HN -0.079 nan 8.230 nan 0.000 0.445 408 S N -0.776 114.859 115.700 -0.109 0.000 2.601 408 S HA 0.071 4.541 4.470 -0.000 0.000 0.271 408 S C 0.562 175.094 174.600 -0.113 0.000 1.305 408 S CA -0.541 57.577 58.200 -0.137 0.000 1.022 408 S CB 1.514 64.659 63.200 -0.092 0.000 0.940 408 S HN 0.690 nan 8.310 nan 0.000 0.525 409 Q N 1.988 121.715 119.800 -0.123 0.000 2.173 409 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 409 Q C 1.791 177.761 176.000 -0.050 0.000 0.989 409 Q CA 2.547 58.306 55.803 -0.075 0.000 0.872 409 Q CB -0.623 28.082 28.738 -0.055 0.000 0.909 409 Q HN 0.879 nan 8.270 nan 0.000 0.420 410 S N 0.098 115.767 115.700 -0.053 0.000 2.348 410 S HA -0.089 4.381 4.470 -0.000 0.000 0.219 410 S C 1.482 176.048 174.600 -0.056 0.000 1.033 410 S CA 0.918 59.089 58.200 -0.049 0.000 0.974 410 S CB -0.435 62.738 63.200 -0.045 0.000 0.868 410 S HN 0.392 nan 8.310 nan 0.000 0.459 411 D N 1.289 121.660 120.400 -0.049 0.000 2.263 411 D HA 0.004 4.643 4.640 -0.000 0.000 0.208 411 D C 2.109 178.395 176.300 -0.023 0.000 0.971 411 D CA 0.621 54.599 54.000 -0.036 0.000 0.867 411 D CB -0.176 40.618 40.800 -0.010 0.000 0.929 411 D HN 0.348 nan 8.370 nan 0.000 0.492 412 R N 0.345 120.830 120.500 -0.026 0.000 2.057 412 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 412 R C 2.188 178.447 176.300 -0.069 0.000 1.136 412 R CA 1.076 57.154 56.100 -0.037 0.000 0.952 412 R CB -0.254 30.032 30.300 -0.023 0.000 0.848 412 R HN 0.052 nan 8.270 nan 0.000 0.430 413 A N 1.224 124.010 122.820 -0.057 0.000 2.125 413 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 413 A C 1.871 179.396 177.584 -0.099 0.000 1.156 413 A CA 1.168 53.172 52.037 -0.055 0.000 0.671 413 A CB -0.319 18.655 19.000 -0.043 0.000 0.794 413 A HN 0.214 nan 8.150 nan 0.000 0.459 414 K N -2.059 118.249 120.400 -0.152 0.000 2.362 414 K HA -0.152 4.167 4.320 -0.000 0.000 0.202 414 K C -0.518 175.749 176.600 -0.555 0.000 1.045 414 K CA 1.045 57.135 56.287 -0.328 0.000 0.936 414 K CB -0.151 32.141 32.500 -0.347 0.000 0.747 414 K HN 0.579 nan 8.250 nan 0.000 0.467 415 Y N -0.717 119.558 120.300 -0.042 0.000 2.555 415 Y HA 0.223 4.772 4.550 -0.000 0.000 0.317 415 Y C 0.773 176.679 175.900 0.010 0.000 0.928 415 Y CA -0.433 57.654 58.100 -0.021 0.000 1.116 415 Y CB 0.938 39.382 38.460 -0.027 0.000 1.169 415 Y HN 0.137 nan 8.280 nan 0.000 0.627 416 G N 0.353 109.217 108.800 0.106 0.000 2.284 416 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.268 416 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.268 416 G C 0.379 175.397 174.900 0.196 0.000 0.980 416 G CA 0.494 45.653 45.100 0.098 0.000 0.631 416 G HN 0.302 nan 8.290 nan 0.000 0.548 417 I N 1.816 122.425 120.570 0.066 0.000 2.671 417 I HA 0.178 4.347 4.170 -0.000 0.000 0.285 417 I C 0.843 176.956 176.117 -0.007 0.000 1.148 417 I CA 0.639 61.900 61.300 -0.064 0.000 1.386 417 I CB -0.199 37.570 38.000 -0.386 0.000 1.406 417 I HN 0.105 nan 8.210 nan 0.000 0.540 418 M N 5.017 124.643 119.600 0.044 0.000 2.598 418 M HA 0.270 4.749 4.480 -0.000 0.000 0.317 418 M C 0.861 177.202 176.300 0.069 0.000 1.201 418 M CA -0.599 54.736 55.300 0.059 0.000 0.971 418 M CB 1.292 33.941 32.600 0.082 0.000 1.657 418 M HN 0.308 nan 8.290 nan 0.000 0.470 419 D N 0.484 120.935 120.400 0.086 0.000 2.348 419 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 419 D C 1.137 177.492 176.300 0.092 0.000 0.970 419 D CA 0.993 55.058 54.000 0.107 0.000 0.889 419 D CB -0.123 40.751 40.800 0.122 0.000 0.912 419 D HN 0.618 nan 8.370 nan 0.000 0.524 420 N N 0.065 118.817 118.700 0.087 0.000 2.387 420 N HA -0.003 4.736 4.740 -0.000 0.000 0.176 420 N C 0.450 176.001 175.510 0.068 0.000 1.022 420 N CA -0.325 52.780 53.050 0.091 0.000 0.883 420 N CB 0.053 38.604 38.487 0.108 0.000 1.019 420 N HN -0.014 nan 8.380 nan 0.000 0.435 421 L N 2.393 123.651 121.223 0.058 0.000 2.706 421 L HA -0.005 4.335 4.340 -0.000 0.000 0.282 421 L C -0.742 176.068 176.870 -0.100 0.000 1.219 421 L CA 0.493 55.331 54.840 -0.004 0.000 0.935 421 L CB -0.062 41.986 42.059 -0.019 0.000 1.204 421 L HN -0.095 nan 8.230 nan 0.000 0.491 422 V N 6.788 126.541 119.914 -0.268 0.000 2.656 422 V HA 0.543 4.662 4.120 -0.000 0.000 0.307 422 V C 0.020 175.841 176.094 -0.456 0.000 1.051 422 V CA -0.852 61.219 62.300 -0.382 0.000 0.893 422 V CB 1.944 33.455 31.823 -0.520 0.000 0.999 422 V HN 0.727 nan 8.190 nan 0.000 0.426 423 R N 3.432 123.781 120.500 -0.252 0.000 2.288 423 R HA 0.420 4.760 4.340 -0.000 0.000 0.326 423 R C -1.861 174.386 176.300 -0.089 0.000 0.959 423 R CA -0.464 55.548 56.100 -0.147 0.000 0.834 423 R CB 1.027 31.257 30.300 -0.116 0.000 1.157 423 R HN 0.577 nan 8.270 nan 0.000 0.470 424 F N 2.485 122.357 119.950 -0.131 0.000 2.385 424 F HA 0.217 4.744 4.527 -0.000 0.000 0.360 424 F C 0.134 175.747 175.800 -0.312 0.000 1.122 424 F CA -0.309 57.549 58.000 -0.236 0.000 1.090 424 F CB 1.651 40.495 39.000 -0.259 0.000 1.150 424 F HN 0.303 nan 8.300 nan 0.000 0.472 425 S N 7.291 122.932 115.700 -0.099 0.000 2.466 425 S HA 0.402 4.872 4.470 -0.000 0.000 0.313 425 S C -0.517 174.177 174.600 0.157 0.000 1.078 425 S CA -0.542 57.715 58.200 0.094 0.000 1.115 425 S CB -0.721 62.550 63.200 0.120 0.000 1.006 425 S HN 0.373 nan 8.310 nan 0.000 0.487 426 F N 3.438 123.710 119.950 0.536 0.000 2.578 426 F HA 0.329 4.856 4.527 -0.000 0.000 0.376 426 F C 1.666 177.651 175.800 0.308 0.000 1.085 426 F CA 0.650 58.930 58.000 0.467 0.000 1.260 426 F CB 0.220 39.412 39.000 0.320 0.000 1.095 426 F HN 0.662 nan 8.300 nan 0.000 0.573 427 G N 1.573 110.620 108.800 0.412 0.000 2.935 427 G HA2 0.230 4.190 3.960 -0.000 0.000 0.157 427 G HA3 0.230 4.190 3.960 -0.000 0.000 0.157 427 G C 0.481 175.523 174.900 0.237 0.000 1.712 427 G CA -0.088 45.163 45.100 0.251 0.000 1.071 427 G HN 0.474 nan 8.290 nan 0.000 0.539 428 V N 0.079 120.091 119.914 0.163 0.000 3.398 428 V HA 0.190 4.310 4.120 -0.000 0.000 0.298 428 V C 0.344 176.508 176.094 0.117 0.000 1.496 428 V CA 0.106 62.484 62.300 0.130 0.000 1.044 428 V CB 0.240 32.108 31.823 0.076 0.000 0.880 428 V HN 0.546 nan 8.190 nan 0.000 0.443 429 E N 0.957 121.232 120.200 0.124 0.000 2.461 429 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 429 E C -0.062 176.604 176.600 0.110 0.000 1.143 429 E CA 0.275 56.736 56.400 0.101 0.000 0.994 429 E CB 0.228 29.987 29.700 0.099 0.000 0.973 429 E HN 0.295 nan 8.360 nan 0.000 0.457 430 D N -0.266 120.185 120.400 0.086 0.000 2.455 430 D HA -0.044 4.596 4.640 -0.000 0.000 0.241 430 D C 0.172 176.541 176.300 0.114 0.000 1.138 430 D CA 0.119 54.178 54.000 0.098 0.000 0.877 430 D CB 0.352 41.194 40.800 0.070 0.000 1.187 430 D HN 0.363 nan 8.370 nan 0.000 0.451 431 F N 2.960 122.909 119.950 -0.002 0.000 2.043 431 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 431 F C 1.814 177.597 175.800 -0.028 0.000 1.121 431 F CA 1.748 59.728 58.000 -0.034 0.000 1.199 431 F CB -0.160 38.804 39.000 -0.060 0.000 0.968 431 F HN 0.442 nan 8.300 nan 0.000 0.478 432 D N 0.319 120.691 120.400 -0.047 0.000 2.116 432 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 432 D C 1.966 178.164 176.300 -0.170 0.000 0.998 432 D CA 1.735 55.647 54.000 -0.147 0.000 0.836 432 D CB -0.677 40.131 40.800 0.013 0.000 0.951 432 D HN 0.368 nan 8.370 nan 0.000 0.449 433 D N 0.276 120.628 120.400 -0.080 0.000 2.106 433 D HA -0.116 4.524 4.640 -0.000 0.000 0.191 433 D C 2.441 178.696 176.300 -0.075 0.000 0.997 433 D CA 0.526 54.495 54.000 -0.051 0.000 0.834 433 D CB -0.322 40.475 40.800 -0.005 0.000 0.956 433 D HN 0.210 nan 8.370 nan 0.000 0.448 434 L N 0.678 121.843 121.223 -0.097 0.000 1.976 434 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 434 L C 2.554 179.322 176.870 -0.171 0.000 1.071 434 L CA 1.341 56.143 54.840 -0.064 0.000 0.746 434 L CB -0.477 41.577 42.059 -0.009 0.000 0.890 434 L HN 0.001 nan 8.230 nan 0.000 0.432 435 K N 0.462 120.605 120.400 -0.428 0.000 2.015 435 K HA -0.300 4.020 4.320 -0.000 0.000 0.216 435 K C 2.117 178.597 176.600 -0.200 0.000 1.052 435 K CA 1.962 57.987 56.287 -0.435 0.000 0.937 435 K CB -0.329 31.743 32.500 -0.713 0.000 0.719 435 K HN 0.263 nan 8.250 nan 0.000 0.446 436 A N 1.350 124.070 122.820 -0.165 0.000 1.903 436 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 436 A C 1.957 179.522 177.584 -0.032 0.000 1.191 436 A CA 2.419 54.410 52.037 -0.076 0.000 0.638 436 A CB -1.128 17.836 19.000 -0.060 0.000 0.823 436 A HN 0.696 nan 8.150 nan 0.000 0.451 437 D N -0.195 120.190 120.400 -0.026 0.000 2.088 437 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 437 D C 1.834 178.167 176.300 0.056 0.000 0.992 437 D CA 1.715 55.724 54.000 0.016 0.000 0.831 437 D CB -0.340 40.479 40.800 0.032 0.000 0.973 437 D HN 0.448 nan 8.370 nan 0.000 0.447 438 I N 0.307 120.918 120.570 0.068 0.000 2.113 438 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 438 I C 2.573 178.777 176.117 0.146 0.000 1.064 438 I CA 0.872 62.261 61.300 0.148 0.000 1.320 438 I CB -0.437 37.591 38.000 0.046 0.000 1.028 438 I HN 0.182 nan 8.210 nan 0.000 0.406 439 L N 0.232 121.486 121.223 0.052 0.000 1.943 439 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 439 L C 2.801 179.730 176.870 0.098 0.000 1.074 439 L CA 1.869 56.749 54.840 0.067 0.000 0.759 439 L CB -1.088 40.990 42.059 0.032 0.000 0.888 439 L HN 0.429 nan 8.230 nan 0.000 0.433 440 Q N 0.674 120.516 119.800 0.070 0.000 2.242 440 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 440 Q C 1.949 178.013 176.000 0.106 0.000 0.992 440 Q CA 2.358 58.202 55.803 0.069 0.000 0.889 440 Q CB -0.175 28.588 28.738 0.040 0.000 0.913 440 Q HN 0.524 nan 8.270 nan 0.000 0.422 441 A N 1.293 124.204 122.820 0.151 0.000 1.828 441 A HA -0.147 4.172 4.320 -0.000 0.000 0.215 441 A C 2.384 180.179 177.584 0.351 0.000 1.203 441 A CA 1.535 53.717 52.037 0.241 0.000 0.614 441 A CB -1.054 18.110 19.000 0.274 0.000 0.844 441 A HN 0.418 nan 8.150 nan 0.000 0.445 442 L N -0.291 121.132 121.223 0.332 0.000 2.103 442 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 442 L C 2.150 179.070 176.870 0.083 0.000 1.080 442 L CA 1.763 56.622 54.840 0.033 0.000 0.764 442 L CB -0.739 41.155 42.059 -0.275 0.000 0.890 442 L HN 0.365 nan 8.230 nan 0.000 0.435 443 D N -0.960 119.514 120.400 0.125 0.000 2.123 443 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 443 D C 2.376 178.731 176.300 0.092 0.000 0.992 443 D CA 1.268 55.331 54.000 0.105 0.000 0.833 443 D CB -0.176 40.676 40.800 0.088 0.000 0.954 443 D HN 0.080 nan 8.370 nan 0.000 0.455 444 S N -0.772 114.992 115.700 0.107 0.000 2.444 444 S HA -0.152 4.318 4.470 -0.000 0.000 0.244 444 S C 1.043 175.694 174.600 0.085 0.000 1.025 444 S CA 0.574 58.830 58.200 0.094 0.000 0.995 444 S CB -0.127 63.140 63.200 0.111 0.000 0.781 444 S HN 0.158 nan 8.310 nan 0.000 0.496 445 I N 0.000 120.622 120.570 0.087 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.340 61.300 0.067 0.000 1.566 445 I CB 0.000 38.033 38.000 0.054 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494