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_F 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 0.000 175.839 175.900 -0.102 0.000 1.272 50 Y CA 0.000 58.048 58.100 -0.086 0.000 1.940 50 Y CB 0.000 38.393 38.460 -0.112 0.000 1.050 51 A N 0.253 122.933 122.820 -0.234 0.000 2.387 51 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 51 A C 0.549 177.998 177.584 -0.225 0.000 1.165 51 A CA 0.070 51.887 52.037 -0.367 0.000 0.814 51 A CB 0.756 19.285 19.000 -0.785 0.000 1.357 51 A HN 0.614 nan 8.150 nan 0.000 0.443 52 S N -0.984 114.670 115.700 -0.077 0.000 2.548 52 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 52 S C 0.551 175.187 174.600 0.059 0.000 0.976 52 S CA 0.785 58.989 58.200 0.007 0.000 0.908 52 S CB -0.524 62.715 63.200 0.064 0.000 0.781 52 S HN 1.101 nan 8.310 nan 0.000 0.519 53 F N 0.093 120.029 119.950 -0.023 0.000 2.654 53 F HA 0.615 5.142 4.527 -0.000 0.000 0.303 53 F C -0.114 175.680 175.800 -0.011 0.000 1.099 53 F CA -0.925 57.063 58.000 -0.021 0.000 1.270 53 F CB 0.324 39.304 39.000 -0.034 0.000 1.024 53 F HN -0.030 nan 8.300 nan 0.000 0.548 54 L N 2.608 123.535 121.223 -0.493 0.000 2.427 54 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 54 L C -0.379 176.386 176.870 -0.175 0.000 0.989 54 L CA -0.023 54.605 54.840 -0.353 0.000 0.865 54 L CB 1.478 43.245 42.059 -0.486 0.000 1.209 54 L HN 0.310 nan 8.230 nan 0.000 0.430 55 N N 0.577 119.221 118.700 -0.094 0.000 2.181 55 N HA -0.008 4.732 4.740 -0.000 0.000 0.207 55 N C 0.502 175.983 175.510 -0.048 0.000 1.182 55 N CA -0.055 52.959 53.050 -0.060 0.000 0.893 55 N CB 1.630 40.096 38.487 -0.035 0.000 1.032 55 N HN 0.428 nan 8.380 nan 0.000 0.513 56 S N 0.818 116.489 115.700 -0.048 0.000 2.480 56 S HA 0.159 4.629 4.470 -0.000 0.000 0.286 56 S C 0.642 175.198 174.600 -0.073 0.000 1.180 56 S CA -0.473 57.703 58.200 -0.041 0.000 1.075 56 S CB 1.627 64.818 63.200 -0.015 0.000 0.996 56 S HN -0.079 nan 8.310 nan 0.000 0.487 57 D N 4.578 124.934 120.400 -0.073 0.000 2.157 57 D HA -0.098 4.542 4.640 -0.000 0.000 0.191 57 D C 2.046 178.234 176.300 -0.187 0.000 1.004 57 D CA 2.048 55.984 54.000 -0.106 0.000 0.854 57 D CB -0.814 39.936 40.800 -0.082 0.000 0.936 57 D HN 0.803 nan 8.370 nan 0.000 0.446 58 G N -0.076 108.588 108.800 -0.227 0.000 2.491 58 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 58 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 58 G C 1.898 176.517 174.900 -0.469 0.000 1.180 58 G CA 1.363 46.080 45.100 -0.639 0.000 0.774 58 G HN 0.270 nan 8.290 nan 0.000 0.562 59 S N -0.249 115.339 115.700 -0.186 0.000 2.374 59 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 59 S C 2.536 177.101 174.600 -0.058 0.000 1.037 59 S CA 1.330 59.495 58.200 -0.058 0.000 1.024 59 S CB -0.320 62.859 63.200 -0.035 0.000 0.861 59 S HN 0.216 nan 8.310 nan 0.000 0.456 60 V N 1.985 121.821 119.914 -0.131 0.000 2.223 60 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 60 V C 2.655 178.627 176.094 -0.203 0.000 1.045 60 V CA 1.750 63.949 62.300 -0.168 0.000 1.000 60 V CB -1.435 30.291 31.823 -0.162 0.000 0.635 60 V HN 0.552 nan 8.190 nan 0.000 0.445 61 A N -0.322 122.367 122.820 -0.218 0.000 2.023 61 A HA -0.296 4.024 4.320 -0.000 0.000 0.223 61 A C 2.136 179.602 177.584 -0.198 0.000 1.180 61 A CA 2.648 54.557 52.037 -0.214 0.000 0.659 61 A CB -0.711 18.148 19.000 -0.234 0.000 0.817 61 A HN 0.578 nan 8.150 nan 0.000 0.466 62 I N -2.446 118.016 120.570 -0.181 0.000 2.188 62 I HA -0.137 4.033 4.170 -0.000 0.000 0.237 62 I C 1.956 177.925 176.117 -0.248 0.000 1.073 62 I CA 1.378 62.568 61.300 -0.184 0.000 1.359 62 I CB -0.370 37.558 38.000 -0.120 0.000 1.083 62 I HN 0.364 nan 8.210 nan 0.000 0.412 63 H N 0.672 119.672 119.070 -0.118 0.000 2.539 63 H HA 0.366 4.922 4.556 -0.000 0.000 0.269 63 H C 0.650 175.806 175.328 -0.287 0.000 0.980 63 H CA -0.051 55.946 56.048 -0.086 0.000 1.152 63 H CB -0.197 29.598 29.762 0.056 0.000 1.407 63 H HN 0.212 nan 8.280 nan 0.000 0.564 64 A N 1.002 123.591 122.820 -0.386 0.000 2.545 64 A HA 0.388 4.708 4.320 -0.000 0.000 0.253 64 A C 1.514 178.760 177.584 -0.564 0.000 1.074 64 A CA 0.568 52.110 52.037 -0.825 0.000 0.760 64 A CB -0.798 17.892 19.000 -0.518 0.000 1.005 64 A HN 0.667 nan 8.150 nan 0.000 0.506 65 G N 2.040 110.450 108.800 -0.650 0.000 2.249 65 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 65 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 65 G C 0.226 175.153 174.900 0.045 0.000 1.036 65 G CA 0.958 46.028 45.100 -0.050 0.000 0.824 65 G HN 0.887 nan 8.290 nan 0.000 0.504 66 E N -2.038 118.229 120.200 0.112 0.000 3.777 66 E HA 0.110 4.460 4.350 -0.000 0.000 0.247 66 E C 2.020 178.744 176.600 0.205 0.000 1.256 66 E CA -0.116 56.356 56.400 0.120 0.000 1.786 66 E CB -0.011 29.708 29.700 0.031 0.000 1.722 66 E HN 0.125 nan 8.360 nan 0.000 0.810 67 R N 1.584 122.262 120.500 0.297 0.000 2.154 67 R HA -0.089 4.251 4.340 -0.000 0.000 0.248 67 R C 1.864 178.325 176.300 0.268 0.000 1.155 67 R CA 1.470 57.776 56.100 0.342 0.000 0.979 67 R CB -0.312 30.278 30.300 0.483 0.000 0.869 67 R HN 0.181 nan 8.270 nan 0.000 0.452 68 L N -2.069 119.330 121.223 0.293 0.000 2.354 68 L HA 0.324 4.664 4.340 -0.000 0.000 0.212 68 L C 0.875 177.817 176.870 0.120 0.000 1.091 68 L CA 0.302 55.243 54.840 0.168 0.000 0.828 68 L CB 0.229 42.338 42.059 0.083 0.000 0.973 68 L HN 0.382 nan 8.230 nan 0.000 0.461 69 G N -0.989 107.898 108.800 0.143 0.000 2.361 69 G HA2 0.237 4.197 3.960 -0.000 0.000 0.299 69 G HA3 0.237 4.197 3.960 -0.000 0.000 0.299 69 G C -0.548 174.417 174.900 0.108 0.000 1.544 69 G CA -0.647 44.514 45.100 0.101 0.000 0.860 69 G HN -0.151 nan 8.290 nan 0.000 0.610 70 R N -0.558 119.992 120.500 0.083 0.000 2.435 70 R HA 0.386 4.726 4.340 -0.000 0.000 0.221 70 R C 1.772 178.117 176.300 0.074 0.000 0.885 70 R CA 1.163 57.311 56.100 0.081 0.000 1.018 70 R CB 0.592 30.935 30.300 0.072 0.000 1.259 70 R HN 1.830 nan 8.270 nan 0.000 0.597 71 G N 1.325 110.160 108.800 0.059 0.000 2.199 71 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 71 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 71 G C 0.143 175.070 174.900 0.045 0.000 0.982 71 G CA 0.281 45.409 45.100 0.047 0.000 0.632 71 G HN 0.360 nan 8.290 nan 0.000 0.529 72 I N 1.962 122.563 120.570 0.052 0.000 2.862 72 I HA 0.453 4.622 4.170 -0.000 0.000 0.285 72 I C 0.474 176.616 176.117 0.041 0.000 1.339 72 I CA -0.918 60.411 61.300 0.048 0.000 1.002 72 I CB 0.624 38.660 38.000 0.060 0.000 1.618 72 I HN -0.028 nan 8.210 nan 0.000 0.593 73 V N 4.945 124.879 119.914 0.034 0.000 2.678 73 V HA 0.019 4.139 4.120 -0.000 0.000 0.304 73 V C 0.601 176.714 176.094 0.031 0.000 1.086 73 V CA 1.002 63.321 62.300 0.032 0.000 1.246 73 V CB -0.577 31.261 31.823 0.025 0.000 0.861 73 V HN 0.847 nan 8.190 nan 0.000 0.491 74 T N 0.308 114.882 114.554 0.032 0.000 3.047 74 T HA 0.334 4.684 4.350 -0.000 0.000 0.340 74 T C -0.410 174.308 174.700 0.031 0.000 1.421 74 T CA -0.529 61.589 62.100 0.029 0.000 1.090 74 T CB 1.758 70.643 68.868 0.029 0.000 1.292 74 T HN 0.699 nan 8.240 nan 0.000 0.480 75 D N 0.551 120.966 120.400 0.026 0.000 2.538 75 D HA 0.395 5.035 4.640 -0.000 0.000 0.234 75 D C 0.612 176.929 176.300 0.028 0.000 1.191 75 D CA -0.438 53.577 54.000 0.026 0.000 0.828 75 D CB -0.276 40.536 40.800 0.021 0.000 0.981 75 D HN 0.822 nan 8.370 nan 0.000 0.490 76 A N -0.023 122.815 122.820 0.030 0.000 2.282 76 A HA 0.529 4.849 4.320 -0.000 0.000 0.319 76 A C 1.082 178.690 177.584 0.041 0.000 1.121 76 A CA -0.713 51.342 52.037 0.031 0.000 0.836 76 A CB 0.763 19.779 19.000 0.027 0.000 1.146 76 A HN 0.098 nan 8.150 nan 0.000 0.494 77 I N 0.289 120.883 120.570 0.040 0.000 2.206 77 I HA -0.069 4.101 4.170 -0.000 0.000 0.239 77 I C 1.816 177.960 176.117 0.045 0.000 1.078 77 I CA 1.762 63.089 61.300 0.044 0.000 1.367 77 I CB -0.211 37.811 38.000 0.038 0.000 1.078 77 I HN 0.829 nan 8.210 nan 0.000 0.413 78 T N -1.789 112.799 114.554 0.057 0.000 2.754 78 T HA 0.172 4.522 4.350 -0.000 0.000 0.286 78 T C 0.288 175.052 174.700 0.106 0.000 0.997 78 T CA -0.585 61.570 62.100 0.092 0.000 0.982 78 T CB 0.659 69.626 68.868 0.164 0.000 1.027 78 T HN -0.013 nan 8.240 nan 0.000 0.529 79 T N 3.479 118.131 114.554 0.163 0.000 2.832 79 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 79 T C -2.348 172.434 174.700 0.135 0.000 0.968 79 T CA -0.736 61.449 62.100 0.143 0.000 1.107 79 T CB 0.599 69.551 68.868 0.140 0.000 0.916 79 T HN 0.522 nan 8.240 nan 0.000 0.517 80 P HA 0.256 nan 4.420 nan 0.000 0.280 80 P C -0.807 176.475 177.300 -0.030 0.000 1.244 80 P CA -0.523 62.569 63.100 -0.013 0.000 0.784 80 P CB 0.436 32.134 31.700 -0.003 0.000 0.913 81 V N 4.388 124.231 119.914 -0.119 0.000 2.405 81 V HA 0.065 4.185 4.120 -0.000 0.000 0.264 81 V C 0.544 176.593 176.094 -0.075 0.000 1.048 81 V CA -0.324 61.909 62.300 -0.112 0.000 0.966 81 V CB 0.828 32.524 31.823 -0.213 0.000 1.015 81 V HN 0.262 nan 8.190 nan 0.000 0.477 82 V N 5.736 125.623 119.914 -0.046 0.000 2.320 82 V HA 0.245 4.365 4.120 -0.000 0.000 0.265 82 V C 0.648 176.701 176.094 -0.068 0.000 1.048 82 V CA -0.423 61.854 62.300 -0.039 0.000 0.865 82 V CB 0.789 32.612 31.823 0.001 0.000 1.043 82 V HN 0.821 nan 8.190 nan 0.000 0.474 83 N N 3.534 122.186 118.700 -0.080 0.000 3.188 83 N HA 0.155 4.895 4.740 -0.000 0.000 0.279 83 N C -0.062 175.372 175.510 -0.127 0.000 1.213 83 N CA 0.132 53.122 53.050 -0.099 0.000 1.138 83 N CB 1.112 39.546 38.487 -0.088 0.000 1.417 83 N HN 0.629 nan 8.380 nan 0.000 0.526 84 T N -1.075 113.370 114.554 -0.181 0.000 2.893 84 T HA 0.268 4.618 4.350 -0.000 0.000 0.291 84 T C 1.074 175.563 174.700 -0.352 0.000 1.028 84 T CA -0.589 61.352 62.100 -0.265 0.000 0.995 84 T CB 0.936 69.585 68.868 -0.364 0.000 1.051 84 T HN 0.253 nan 8.240 nan 0.000 0.470 85 S N 2.068 117.574 115.700 -0.323 0.000 2.535 85 S HA 0.637 5.107 4.470 -0.000 0.000 0.214 85 S C 0.574 174.907 174.600 -0.444 0.000 0.980 85 S CA 0.042 58.024 58.200 -0.364 0.000 0.907 85 S CB 0.149 63.212 63.200 -0.228 0.000 0.790 85 S HN 1.097 nan 8.310 nan 0.000 0.510 86 A N 0.190 122.733 122.820 -0.462 0.000 2.608 86 A HA 0.699 5.019 4.320 -0.000 0.000 0.292 86 A C -2.045 175.203 177.584 -0.560 0.000 1.066 86 A CA -0.934 50.890 52.037 -0.355 0.000 0.676 86 A CB 0.619 19.632 19.000 0.021 0.000 1.277 86 A HN 0.283 nan 8.150 nan 0.000 0.413 87 Y N 0.226 120.540 120.300 0.023 0.000 2.429 87 Y HA 0.619 5.169 4.550 -0.000 0.000 0.342 87 Y C 0.203 176.016 175.900 -0.146 0.000 1.004 87 Y CA -0.660 57.375 58.100 -0.109 0.000 1.075 87 Y CB 1.377 39.698 38.460 -0.231 0.000 1.214 87 Y HN 0.771 nan 8.280 nan 0.000 0.455 88 F N -0.044 119.835 119.950 -0.118 0.000 2.362 88 F HA 0.911 5.438 4.527 -0.000 0.000 0.340 88 F C -1.464 174.059 175.800 -0.461 0.000 1.088 88 F CA -1.771 56.172 58.000 -0.095 0.000 1.096 88 F CB 0.785 39.791 39.000 0.011 0.000 1.486 88 F HN 0.170 nan 8.300 nan 0.000 0.500 89 F N -0.255 119.885 119.950 0.317 0.000 2.601 89 F HA 0.373 4.900 4.527 -0.000 0.000 0.309 89 F C 0.674 176.659 175.800 0.307 0.000 1.089 89 F CA -1.051 57.047 58.000 0.163 0.000 0.940 89 F CB 1.628 40.685 39.000 0.095 0.000 1.273 89 F HN 0.405 nan 8.300 nan 0.000 0.450 90 N N 1.313 120.242 118.700 0.381 0.000 2.396 90 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 90 N C -0.446 175.189 175.510 0.208 0.000 1.028 90 N CA 0.777 53.999 53.050 0.286 0.000 0.893 90 N CB 0.139 38.748 38.487 0.204 0.000 0.967 90 N HN 0.673 nan 8.380 nan 0.000 0.440 91 K N -2.572 117.954 120.400 0.209 0.000 2.589 91 K HA 0.292 4.612 4.320 -0.000 0.000 0.265 91 K C 0.118 176.781 176.600 0.105 0.000 0.935 91 K CA -0.558 55.809 56.287 0.133 0.000 0.850 91 K CB 0.544 33.102 32.500 0.098 0.000 1.372 91 K HN -0.351 nan 8.250 nan 0.000 0.420 92 T N 0.195 114.783 114.554 0.058 0.000 2.714 92 T HA -0.326 4.024 4.350 -0.000 0.000 0.268 92 T C 1.842 176.548 174.700 0.009 0.000 1.036 92 T CA 2.436 64.541 62.100 0.009 0.000 1.148 92 T CB -0.431 68.439 68.868 0.004 0.000 0.856 92 T HN 0.750 nan 8.240 nan 0.000 0.462 93 S N 1.551 117.271 115.700 0.034 0.000 2.359 93 S HA -0.273 4.197 4.470 -0.000 0.000 0.222 93 S C 1.960 176.592 174.600 0.054 0.000 1.038 93 S CA 1.933 60.155 58.200 0.037 0.000 1.051 93 S CB -0.465 62.761 63.200 0.044 0.000 0.944 93 S HN 0.682 nan 8.310 nan 0.000 0.433 94 E N 0.755 121.012 120.200 0.095 0.000 2.058 94 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 94 E C 2.177 178.878 176.600 0.169 0.000 0.997 94 E CA 1.313 57.806 56.400 0.155 0.000 0.801 94 E CB -0.468 29.365 29.700 0.221 0.000 0.746 94 E HN 0.495 nan 8.360 nan 0.000 0.450 95 L N 1.596 122.840 121.223 0.035 0.000 2.010 95 L HA -0.255 4.085 4.340 -0.000 0.000 0.219 95 L C 2.087 178.928 176.870 -0.047 0.000 1.077 95 L CA 1.746 56.395 54.840 -0.318 0.000 0.773 95 L CB -0.589 41.157 42.059 -0.522 0.000 0.892 95 L HN 0.131 nan 8.230 nan 0.000 0.436 96 I N -0.332 120.218 120.570 -0.034 0.000 2.091 96 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 96 I C 2.257 178.373 176.117 -0.002 0.000 1.061 96 I CA 1.694 62.978 61.300 -0.026 0.000 1.317 96 I CB -0.678 37.310 38.000 -0.020 0.000 1.031 96 I HN 0.328 nan 8.210 nan 0.000 0.401 97 D N 0.607 121.033 120.400 0.044 0.000 2.160 97 D HA -0.288 4.352 4.640 -0.000 0.000 0.189 97 D C 1.915 178.256 176.300 0.068 0.000 1.003 97 D CA 1.821 55.855 54.000 0.056 0.000 0.846 97 D CB -0.647 40.207 40.800 0.091 0.000 0.949 97 D HN 0.362 nan 8.370 nan 0.000 0.446 98 F N 1.919 121.895 119.950 0.044 0.000 2.065 98 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 98 F C 1.944 177.760 175.800 0.027 0.000 1.112 98 F CA 1.512 59.553 58.000 0.067 0.000 1.212 98 F CB -0.192 38.931 39.000 0.205 0.000 0.975 98 F HN -0.225 nan 8.300 nan 0.000 0.476 99 K N 0.711 120.796 120.400 -0.526 0.000 2.152 99 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 99 K C 1.555 177.926 176.600 -0.382 0.000 1.048 99 K CA 1.598 57.518 56.287 -0.612 0.000 0.933 99 K CB -0.528 31.827 32.500 -0.241 0.000 0.721 99 K HN 0.565 nan 8.250 nan 0.000 0.447 100 E N 0.653 120.717 120.200 -0.227 0.000 2.437 100 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 100 E C -0.452 176.071 176.600 -0.129 0.000 1.054 100 E CA -0.134 56.179 56.400 -0.144 0.000 0.874 100 E CB 0.204 29.855 29.700 -0.080 0.000 1.011 100 E HN 0.008 nan 8.360 nan 0.000 0.474 101 K N 0.198 120.489 120.400 -0.181 0.000 3.125 101 K HA -0.204 4.116 4.320 -0.000 0.000 0.268 101 K C 0.631 177.204 176.600 -0.044 0.000 1.078 101 K CA 0.367 56.586 56.287 -0.114 0.000 0.775 101 K CB -1.132 31.312 32.500 -0.095 0.000 1.253 101 K HN 0.087 nan 8.250 nan 0.000 0.486 102 R N -0.756 119.734 120.500 -0.016 0.000 2.419 102 R HA 0.206 4.546 4.340 -0.000 0.000 0.235 102 R C 0.669 176.995 176.300 0.043 0.000 0.899 102 R CA -0.083 56.024 56.100 0.012 0.000 1.048 102 R CB 0.651 30.958 30.300 0.012 0.000 1.182 102 R HN 0.173 nan 8.270 nan 0.000 0.544 103 R N -0.292 120.262 120.500 0.090 0.000 2.888 103 R HA 0.619 4.959 4.340 -0.000 0.000 0.264 103 R C -1.847 174.551 176.300 0.162 0.000 1.045 103 R CA -0.559 55.614 56.100 0.123 0.000 0.962 103 R CB 2.061 32.473 30.300 0.186 0.000 1.210 103 R HN 0.017 nan 8.270 nan 0.000 0.479 104 A N 0.987 123.845 122.820 0.064 0.000 2.331 104 A HA 0.637 4.957 4.320 -0.000 0.000 0.320 104 A C -1.178 176.273 177.584 -0.221 0.000 1.138 104 A CA -0.409 51.613 52.037 -0.026 0.000 0.790 104 A CB 1.612 20.537 19.000 -0.125 0.000 1.206 104 A HN 0.541 nan 8.150 nan 0.000 0.470 105 S N 1.024 116.521 115.700 -0.339 0.000 2.543 105 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 105 S C -0.568 173.632 174.600 -0.666 0.000 1.149 105 S CA -0.468 57.308 58.200 -0.707 0.000 0.866 105 S CB 0.403 63.065 63.200 -0.897 0.000 1.111 105 S HN 0.525 nan 8.310 nan 0.000 0.457 106 F N 2.243 121.874 119.950 -0.532 0.000 2.615 106 F HA 0.278 4.805 4.527 -0.000 0.000 0.297 106 F C 1.984 177.761 175.800 -0.037 0.000 1.124 106 F CA 0.915 58.710 58.000 -0.342 0.000 1.451 106 F CB -0.232 38.325 39.000 -0.739 0.000 1.103 106 F HN 0.973 nan 8.300 nan 0.000 0.569 107 E N -0.609 119.612 120.200 0.034 0.000 4.179 107 E HA -0.408 3.942 4.350 -0.000 0.000 0.195 107 E C -0.248 176.672 176.600 0.534 0.000 1.268 107 E CA 1.833 58.398 56.400 0.275 0.000 2.263 107 E CB -1.259 28.657 29.700 0.361 0.000 1.863 107 E HN 0.296 nan 8.360 nan 0.000 0.334 108 Y N 0.205 120.664 120.300 0.265 0.000 2.487 108 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 108 Y C 1.064 176.972 175.900 0.014 0.000 1.076 108 Y CA -0.025 58.056 58.100 -0.032 0.000 1.115 108 Y CB 1.809 39.970 38.460 -0.500 0.000 1.235 108 Y HN 0.233 nan 8.280 nan 0.000 0.468 109 G N 2.779 111.234 108.800 -0.575 0.000 2.448 109 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 109 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 109 G C 1.469 176.149 174.900 -0.366 0.000 1.127 109 G CA 0.387 45.249 45.100 -0.397 0.000 0.766 109 G HN 0.636 nan 8.290 nan 0.000 0.552 110 R N -0.891 119.249 120.500 -0.599 0.000 2.280 110 R HA -0.009 4.331 4.340 -0.000 0.000 0.207 110 R C 1.186 177.440 176.300 -0.077 0.000 1.043 110 R CA 0.618 56.534 56.100 -0.308 0.000 1.006 110 R CB -0.040 30.117 30.300 -0.238 0.000 0.885 110 R HN 0.485 nan 8.270 nan 0.000 0.467 111 Y N -1.884 118.361 120.300 -0.093 0.000 2.481 111 Y HA 0.414 4.964 4.550 -0.000 0.000 0.258 111 Y C 1.073 177.021 175.900 0.080 0.000 1.103 111 Y CA 0.083 58.017 58.100 -0.277 0.000 1.287 111 Y CB 0.780 39.082 38.460 -0.264 0.000 1.108 111 Y HN 0.049 nan 8.280 nan 0.000 0.529 112 G N -0.370 108.532 108.800 0.171 0.000 2.356 112 G HA2 0.344 4.304 3.960 -0.000 0.000 0.294 112 G HA3 0.344 4.304 3.960 -0.000 0.000 0.294 112 G C -2.044 172.490 174.900 -0.611 0.000 1.423 112 G CA -0.871 44.181 45.100 -0.079 0.000 0.806 112 G HN -0.020 nan 8.290 nan 0.000 0.527 113 N N 0.076 118.102 118.700 -1.124 0.000 2.666 113 N HA 0.293 5.033 4.740 -0.000 0.000 0.260 113 N C -2.257 172.814 175.510 -0.732 0.000 1.077 113 N CA -1.089 51.475 53.050 -0.809 0.000 1.026 113 N CB 2.978 41.299 38.487 -0.277 0.000 1.653 113 N HN 0.147 nan 8.380 nan 0.000 0.533 114 P HA -0.100 nan 4.420 nan 0.000 0.218 114 P C 1.063 178.342 177.300 -0.035 0.000 1.146 114 P CA 1.402 64.448 63.100 -0.090 0.000 0.813 114 P CB 0.321 32.061 31.700 0.066 0.000 0.778 115 T N -1.904 112.617 114.554 -0.055 0.000 3.100 115 T HA 0.049 4.399 4.350 -0.000 0.000 0.253 115 T C 1.451 176.144 174.700 -0.011 0.000 1.118 115 T CA 1.167 63.265 62.100 -0.002 0.000 1.058 115 T CB -0.375 68.500 68.868 0.012 0.000 0.953 115 T HN 0.103 nan 8.240 nan 0.000 0.515 116 T N 0.935 115.454 114.554 -0.059 0.000 3.021 116 T HA 0.025 4.375 4.350 -0.000 0.000 0.245 116 T C 2.133 176.821 174.700 -0.021 0.000 1.028 116 T CA 1.085 63.159 62.100 -0.044 0.000 1.139 116 T CB -0.261 68.568 68.868 -0.065 0.000 0.884 116 T HN 0.368 nan 8.240 nan 0.000 0.457 117 V N 1.059 120.964 119.914 -0.015 0.000 2.380 117 V HA -0.171 3.949 4.120 -0.000 0.000 0.251 117 V C 2.308 178.426 176.094 0.040 0.000 1.063 117 V CA 1.461 63.791 62.300 0.050 0.000 1.055 117 V CB -1.652 30.253 31.823 0.137 0.000 0.657 117 V HN 0.280 nan 8.190 nan 0.000 0.455 118 V N 0.456 120.387 119.914 0.027 0.000 2.219 118 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 118 V C 2.606 178.687 176.094 -0.021 0.000 1.053 118 V CA 2.671 64.979 62.300 0.012 0.000 1.009 118 V CB -0.880 30.949 31.823 0.010 0.000 0.636 118 V HN 0.633 nan 8.190 nan 0.000 0.445 119 L N 0.089 121.292 121.223 -0.034 0.000 2.051 119 L HA -0.238 4.102 4.340 -0.000 0.000 0.214 119 L C 2.304 179.148 176.870 -0.043 0.000 1.076 119 L CA 2.197 57.004 54.840 -0.055 0.000 0.758 119 L CB -0.889 41.137 42.059 -0.055 0.000 0.890 119 L HN 0.430 nan 8.230 nan 0.000 0.433 120 E N -0.460 119.730 120.200 -0.017 0.000 2.033 120 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 120 E C 2.041 178.638 176.600 -0.006 0.000 1.011 120 E CA 1.946 58.344 56.400 -0.003 0.000 0.815 120 E CB -0.161 29.555 29.700 0.026 0.000 0.755 120 E HN 0.668 nan 8.360 nan 0.000 0.451 121 E N 0.522 120.725 120.200 0.005 0.000 2.077 121 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 121 E C 2.113 178.684 176.600 -0.047 0.000 0.989 121 E CA 0.861 57.265 56.400 0.007 0.000 0.800 121 E CB -0.116 29.610 29.700 0.042 0.000 0.746 121 E HN 0.114 nan 8.360 nan 0.000 0.452 122 K N 1.189 121.535 120.400 -0.089 0.000 2.001 122 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 122 K C 2.151 178.674 176.600 -0.128 0.000 1.050 122 K CA 1.533 57.727 56.287 -0.155 0.000 0.934 122 K CB -0.179 32.231 32.500 -0.151 0.000 0.718 122 K HN 0.050 nan 8.250 nan 0.000 0.443 123 I N 0.600 121.112 120.570 -0.095 0.000 2.226 123 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 123 I C 2.353 178.436 176.117 -0.057 0.000 1.100 123 I CA 1.055 62.303 61.300 -0.088 0.000 1.374 123 I CB -0.228 37.727 38.000 -0.074 0.000 1.057 123 I HN 0.227 nan 8.210 nan 0.000 0.413 124 S N 0.656 116.336 115.700 -0.033 0.000 2.359 124 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 124 S C 2.254 176.848 174.600 -0.010 0.000 1.039 124 S CA 1.638 59.834 58.200 -0.006 0.000 1.042 124 S CB -0.416 62.792 63.200 0.013 0.000 0.915 124 S HN 0.573 nan 8.310 nan 0.000 0.439 125 A N 1.289 124.093 122.820 -0.027 0.000 1.883 125 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 125 A C 2.152 179.709 177.584 -0.045 0.000 1.186 125 A CA 1.302 53.324 52.037 -0.025 0.000 0.624 125 A CB -0.826 18.124 19.000 -0.084 0.000 0.822 125 A HN 0.452 nan 8.150 nan 0.000 0.444 126 L N -0.438 120.738 121.223 -0.078 0.000 1.970 126 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 126 L C 2.327 179.168 176.870 -0.049 0.000 1.071 126 L CA 1.727 56.518 54.840 -0.082 0.000 0.751 126 L CB -0.583 41.410 42.059 -0.111 0.000 0.889 126 L HN 0.447 nan 8.230 nan 0.000 0.432 127 E N 0.017 120.197 120.200 -0.033 0.000 2.516 127 E HA -0.033 4.317 4.350 -0.000 0.000 0.199 127 E C 1.162 177.768 176.600 0.010 0.000 1.069 127 E CA 0.721 57.123 56.400 0.003 0.000 0.876 127 E CB -0.106 29.616 29.700 0.037 0.000 0.843 127 E HN 0.610 nan 8.360 nan 0.000 0.530 128 G N 1.639 110.440 108.800 0.001 0.000 2.305 128 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.287 128 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.287 128 G C 0.439 175.351 174.900 0.021 0.000 1.036 128 G CA 0.441 45.547 45.100 0.011 0.000 0.887 128 G HN 0.498 nan 8.290 nan 0.000 0.505 129 A N -1.127 121.707 122.820 0.023 0.000 2.240 129 A HA 0.805 5.125 4.320 -0.000 0.000 0.292 129 A C 1.131 178.732 177.584 0.029 0.000 1.121 129 A CA 0.712 52.766 52.037 0.029 0.000 0.851 129 A CB 0.626 19.645 19.000 0.032 0.000 1.167 129 A HN 0.407 nan 8.150 nan 0.000 0.503 130 E N -1.177 119.040 120.200 0.030 0.000 2.190 130 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 130 E C 0.239 176.858 176.600 0.031 0.000 0.978 130 E CA 0.850 57.268 56.400 0.029 0.000 0.839 130 E CB 0.219 29.935 29.700 0.026 0.000 0.787 130 E HN 0.658 nan 8.360 nan 0.000 0.473 131 S N -1.053 114.664 115.700 0.030 0.000 2.552 131 S HA 0.377 4.847 4.470 -0.000 0.000 0.272 131 S C -1.132 173.483 174.600 0.026 0.000 1.150 131 S CA -0.852 57.367 58.200 0.031 0.000 0.849 131 S CB 1.909 65.128 63.200 0.032 0.000 1.113 131 S HN -0.049 nan 8.310 nan 0.000 0.458 132 T N 2.854 117.423 114.554 0.024 0.000 2.900 132 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 132 T C -1.384 173.320 174.700 0.007 0.000 1.044 132 T CA -0.522 61.587 62.100 0.014 0.000 0.995 132 T CB 1.434 70.307 68.868 0.009 0.000 1.072 132 T HN 0.748 nan 8.240 nan 0.000 0.473 133 L N 2.404 123.617 121.223 -0.016 0.000 2.362 133 L HA 0.767 5.107 4.340 -0.000 0.000 0.271 133 L C -1.797 175.025 176.870 -0.079 0.000 1.002 133 L CA -0.749 54.060 54.840 -0.051 0.000 0.818 133 L CB 1.417 43.419 42.059 -0.095 0.000 1.298 133 L HN 0.599 nan 8.230 nan 0.000 0.420 134 L N 5.075 126.241 121.223 -0.095 0.000 2.343 134 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 134 L C -0.332 176.460 176.870 -0.130 0.000 0.996 134 L CA -0.164 54.624 54.840 -0.087 0.000 0.831 134 L CB 1.700 43.737 42.059 -0.038 0.000 1.232 134 L HN 0.687 nan 8.230 nan 0.000 0.413 135 M N 1.199 120.721 119.600 -0.130 0.000 2.513 135 M HA 0.484 4.964 4.480 -0.000 0.000 0.250 135 M C 1.190 177.484 176.300 -0.010 0.000 1.145 135 M CA 0.140 55.388 55.300 -0.088 0.000 0.948 135 M CB 0.891 33.433 32.600 -0.097 0.000 1.405 135 M HN 0.552 nan 8.290 nan 0.000 0.546 136 A N -0.506 122.329 122.820 0.026 0.000 2.072 136 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 136 A C 0.601 178.173 177.584 -0.019 0.000 1.156 136 A CA 1.141 53.184 52.037 0.010 0.000 0.701 136 A CB -0.232 18.784 19.000 0.026 0.000 0.816 136 A HN 0.725 nan 8.150 nan 0.000 0.458 137 S N -3.542 112.141 115.700 -0.028 0.000 2.543 137 S HA 0.484 4.954 4.470 -0.000 0.000 0.274 137 S C 0.985 175.551 174.600 -0.057 0.000 1.149 137 S CA 0.330 58.501 58.200 -0.048 0.000 0.866 137 S CB 0.814 63.989 63.200 -0.041 0.000 1.111 137 S HN 0.860 nan 8.310 nan 0.000 0.457 138 G N 2.635 111.391 108.800 -0.074 0.000 2.599 138 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 138 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 138 G C 1.372 176.235 174.900 -0.063 0.000 1.193 138 G CA 1.628 46.685 45.100 -0.071 0.000 0.778 138 G HN 0.645 nan 8.290 nan 0.000 0.589 139 M N 0.203 119.772 119.600 -0.051 0.000 2.103 139 M HA -0.152 4.328 4.480 -0.000 0.000 0.255 139 M C 2.712 178.942 176.300 -0.117 0.000 1.074 139 M CA 1.132 56.400 55.300 -0.054 0.000 1.090 139 M CB -1.716 30.881 32.600 -0.006 0.000 1.325 139 M HN 0.432 nan 8.290 nan 0.000 0.403 140 C N -0.079 119.174 119.300 -0.079 0.000 2.388 140 C HA -0.223 4.237 4.460 -0.000 0.000 0.277 140 C C 2.837 177.762 174.990 -0.107 0.000 1.210 140 C CA 1.613 60.587 59.018 -0.072 0.000 1.743 140 C CB -1.404 26.324 27.740 -0.019 0.000 2.047 140 C HN 0.651 nan 8.230 nan 0.000 0.458 141 A N 0.916 123.677 122.820 -0.098 0.000 1.859 141 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 141 A C 2.323 179.819 177.584 -0.146 0.000 1.242 141 A CA 3.674 55.648 52.037 -0.105 0.000 0.661 141 A CB -1.504 17.452 19.000 -0.073 0.000 0.842 141 A HN 0.846 nan 8.150 nan 0.000 0.455 142 S N -0.451 115.148 115.700 -0.168 0.000 2.378 142 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 142 S C 1.916 176.255 174.600 -0.434 0.000 1.052 142 S CA 2.139 60.166 58.200 -0.288 0.000 1.084 142 S CB -1.522 61.504 63.200 -0.291 0.000 0.950 142 S HN 0.666 nan 8.310 nan 0.000 0.440 143 T N 2.718 116.963 114.554 -0.516 0.000 2.544 143 T HA -0.151 4.199 4.350 -0.000 0.000 0.264 143 T C 1.995 176.503 174.700 -0.320 0.000 1.096 143 T CA 1.897 63.569 62.100 -0.714 0.000 1.181 143 T CB -0.895 67.697 68.868 -0.460 0.000 0.864 143 T HN 0.274 nan 8.240 nan 0.000 0.415 144 V N 2.251 122.071 119.914 -0.157 0.000 2.252 144 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 144 V C 2.517 178.580 176.094 -0.051 0.000 1.056 144 V CA 2.253 64.526 62.300 -0.045 0.000 1.022 144 V CB -0.807 31.013 31.823 -0.004 0.000 0.641 144 V HN 0.497 nan 8.190 nan 0.000 0.445 145 M N -0.342 119.202 119.600 -0.093 0.000 2.113 145 M HA -0.267 4.213 4.480 -0.000 0.000 0.255 145 M C 2.207 178.466 176.300 -0.067 0.000 1.073 145 M CA 2.322 57.575 55.300 -0.078 0.000 1.091 145 M CB -0.468 32.072 32.600 -0.100 0.000 1.309 145 M HN 0.320 nan 8.290 nan 0.000 0.407 146 L N 0.116 121.272 121.223 -0.112 0.000 1.994 146 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 146 L C 2.523 179.420 176.870 0.046 0.000 1.071 146 L CA 1.233 56.049 54.840 -0.041 0.000 0.745 146 L CB -0.843 41.213 42.059 -0.004 0.000 0.892 146 L HN 0.362 nan 8.230 nan 0.000 0.431 147 L N -0.424 120.854 121.223 0.092 0.000 2.187 147 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 147 L C 2.689 179.593 176.870 0.055 0.000 1.100 147 L CA 1.022 55.926 54.840 0.105 0.000 0.765 147 L CB -0.592 41.549 42.059 0.137 0.000 0.904 147 L HN 0.293 nan 8.230 nan 0.000 0.437 148 A N -0.328 122.511 122.820 0.032 0.000 1.878 148 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 148 A C 2.110 179.705 177.584 0.019 0.000 1.192 148 A CA 0.846 52.896 52.037 0.022 0.000 0.619 148 A CB -0.298 18.709 19.000 0.011 0.000 0.837 148 A HN 0.321 nan 8.150 nan 0.000 0.446 149 L N -0.062 121.170 121.223 0.015 0.000 2.168 149 L HA 0.069 4.409 4.340 -0.000 0.000 0.203 149 L C 0.238 177.124 176.870 0.027 0.000 1.078 149 L CA 0.051 54.903 54.840 0.019 0.000 0.780 149 L CB -0.362 41.709 42.059 0.019 0.000 0.939 149 L HN 0.063 nan 8.230 nan 0.000 0.451 150 V N 1.425 121.357 119.914 0.029 0.000 2.421 150 V HA 0.142 4.262 4.120 -0.000 0.000 0.271 150 V C -1.979 174.136 176.094 0.034 0.000 1.031 150 V CA -1.383 60.938 62.300 0.035 0.000 1.032 150 V CB -0.486 31.357 31.823 0.033 0.000 1.009 150 V HN 0.034 nan 8.190 nan 0.000 0.477 151 P HA 0.280 nan 4.420 nan 0.000 0.273 151 P C -0.111 177.207 177.300 0.030 0.000 1.250 151 P CA -0.283 62.836 63.100 0.031 0.000 0.793 151 P CB 0.507 32.225 31.700 0.031 0.000 1.011 152 A N 0.920 123.755 122.820 0.025 0.000 2.477 152 A HA 0.440 4.760 4.320 -0.000 0.000 0.246 152 A C 1.479 179.079 177.584 0.026 0.000 1.078 152 A CA 0.607 52.657 52.037 0.021 0.000 0.770 152 A CB -1.449 17.560 19.000 0.015 0.000 1.011 152 A HN 0.866 nan 8.150 nan 0.000 0.494 153 G N 1.634 110.450 108.800 0.027 0.000 2.184 153 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.264 153 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.264 153 G C 1.016 175.951 174.900 0.059 0.000 0.975 153 G CA 0.770 45.892 45.100 0.037 0.000 0.642 153 G HN 1.942 nan 8.290 nan 0.000 0.536 154 G N -0.863 107.975 108.800 0.063 0.000 2.684 154 G HA2 0.471 4.431 3.960 -0.000 0.000 0.255 154 G HA3 0.471 4.431 3.960 -0.000 0.000 0.255 154 G C -0.258 174.730 174.900 0.145 0.000 1.219 154 G CA 0.441 45.596 45.100 0.091 0.000 0.901 154 G HN 0.819 nan 8.290 nan 0.000 0.548 155 H N -1.194 117.903 119.070 0.045 0.000 2.569 155 H HA 0.692 5.248 4.556 -0.000 0.000 0.357 155 H C -0.728 174.647 175.328 0.077 0.000 1.153 155 H CA -0.903 55.179 56.048 0.056 0.000 1.193 155 H CB 1.585 31.380 29.762 0.056 0.000 1.602 155 H HN 0.408 nan 8.280 nan 0.000 0.523 156 I N 4.195 124.508 120.570 -0.429 0.000 2.865 156 I HA 0.500 4.670 4.170 -0.000 0.000 0.302 156 I C -1.513 174.455 176.117 -0.247 0.000 1.140 156 I CA -1.013 60.169 61.300 -0.196 0.000 1.021 156 I CB 1.926 39.876 38.000 -0.083 0.000 1.233 156 I HN 0.399 nan 8.210 nan 0.000 0.427 157 V N 5.102 125.049 119.914 0.055 0.000 2.407 157 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 157 V C 0.050 176.312 176.094 0.280 0.000 1.018 157 V CA -0.330 62.099 62.300 0.214 0.000 0.842 157 V CB 1.510 33.564 31.823 0.385 0.000 0.996 157 V HN 0.878 nan 8.190 nan 0.000 0.426 158 T N 0.568 115.230 114.554 0.180 0.000 2.888 158 T HA 0.726 5.076 4.350 -0.000 0.000 0.288 158 T C 0.136 174.928 174.700 0.152 0.000 1.063 158 T CA -0.232 61.921 62.100 0.090 0.000 1.010 158 T CB 2.047 70.990 68.868 0.124 0.000 1.214 158 T HN 0.719 nan 8.240 nan 0.000 0.533 159 T N -1.585 113.016 114.554 0.078 0.000 2.824 159 T HA 0.392 4.742 4.350 -0.000 0.000 0.277 159 T C 1.649 176.394 174.700 0.075 0.000 0.975 159 T CA 0.161 62.325 62.100 0.108 0.000 0.966 159 T CB 0.598 69.509 68.868 0.071 0.000 1.054 159 T HN 0.969 nan 8.240 nan 0.000 0.533 160 T N -2.497 112.104 114.554 0.078 0.000 2.978 160 T HA 0.054 4.404 4.350 -0.000 0.000 0.262 160 T C 0.799 175.472 174.700 -0.046 0.000 1.063 160 T CA 0.665 62.788 62.100 0.039 0.000 1.140 160 T CB -0.622 68.326 68.868 0.134 0.000 0.886 160 T HN 0.579 nan 8.240 nan 0.000 0.470 161 D N 1.155 121.572 120.400 0.029 0.000 3.085 161 D HA 0.307 4.947 4.640 -0.000 0.000 0.243 161 D C -0.476 175.842 176.300 0.030 0.000 1.232 161 D CA -0.205 53.817 54.000 0.037 0.000 0.913 161 D CB -0.758 40.104 40.800 0.104 0.000 1.108 161 D HN 0.401 nan 8.370 nan 0.000 0.468 162 C N 0.867 120.172 119.300 0.009 0.000 2.500 162 C HA 0.220 4.680 4.460 -0.000 0.000 0.367 162 C C 0.137 175.203 174.990 0.127 0.000 1.283 162 C CA -0.798 58.267 59.018 0.079 0.000 2.456 162 C CB 0.062 27.848 27.740 0.077 0.000 2.457 162 C HN 0.454 nan 8.230 nan 0.000 0.632 163 Y N 2.710 123.059 120.300 0.081 0.000 2.377 163 Y HA 0.314 4.864 4.550 -0.000 0.000 0.330 163 Y C 1.350 177.283 175.900 0.056 0.000 1.108 163 Y CA -0.211 57.942 58.100 0.088 0.000 1.308 163 Y CB 0.185 38.712 38.460 0.113 0.000 1.216 163 Y HN 0.767 nan 8.280 nan 0.000 0.518 164 R N 3.983 124.220 120.500 -0.439 0.000 2.293 164 R HA -0.358 3.982 4.340 -0.000 0.000 0.228 164 R C 1.861 177.804 176.300 -0.596 0.000 1.105 164 R CA 2.961 58.739 56.100 -0.537 0.000 0.860 164 R CB -0.586 29.332 30.300 -0.636 0.000 0.923 164 R HN 0.858 nan 8.270 nan 0.000 0.414 165 K N -1.214 118.619 120.400 -0.945 0.000 2.044 165 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 165 K C 2.142 178.615 176.600 -0.211 0.000 1.049 165 K CA 2.356 58.360 56.287 -0.471 0.000 0.927 165 K CB -0.630 31.663 32.500 -0.344 0.000 0.713 165 K HN 0.421 nan 8.250 nan 0.000 0.443 166 T N 0.276 114.721 114.554 -0.181 0.000 2.803 166 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 166 T C 1.752 176.483 174.700 0.051 0.000 1.052 166 T CA 1.521 63.650 62.100 0.047 0.000 1.136 166 T CB -0.195 68.806 68.868 0.222 0.000 0.864 166 T HN 0.126 nan 8.240 nan 0.000 0.467 167 R N 1.129 121.614 120.500 -0.025 0.000 2.070 167 R HA 0.084 4.424 4.340 -0.000 0.000 0.227 167 R C 2.253 178.565 176.300 0.019 0.000 1.147 167 R CA 1.408 57.506 56.100 -0.003 0.000 0.924 167 R CB -1.079 29.186 30.300 -0.058 0.000 0.827 167 R HN 0.388 nan 8.270 nan 0.000 0.431 168 I N 0.240 120.799 120.570 -0.017 0.000 2.113 168 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 168 I C 2.173 178.313 176.117 0.037 0.000 1.057 168 I CA 2.041 63.340 61.300 -0.002 0.000 1.314 168 I CB -0.511 37.472 38.000 -0.027 0.000 1.022 168 I HN 0.191 nan 8.210 nan 0.000 0.408 169 F N 1.725 121.635 119.950 -0.067 0.000 2.027 169 F HA -0.307 4.220 4.527 -0.000 0.000 0.297 169 F C 2.377 178.144 175.800 -0.054 0.000 1.129 169 F CA 2.146 60.112 58.000 -0.057 0.000 1.195 169 F CB -0.391 38.571 39.000 -0.065 0.000 0.960 169 F HN -0.085 nan 8.300 nan 0.000 0.485 170 I N -0.041 120.631 120.570 0.170 0.000 2.423 170 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 170 I C 1.953 178.037 176.117 -0.055 0.000 1.151 170 I CA 1.596 62.920 61.300 0.039 0.000 1.421 170 I CB -0.594 37.462 38.000 0.093 0.000 1.079 170 I HN 0.365 nan 8.210 nan 0.000 0.431 171 E N -0.263 119.913 120.200 -0.040 0.000 2.415 171 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 171 E C 1.914 178.476 176.600 -0.063 0.000 1.007 171 E CA 1.226 57.606 56.400 -0.033 0.000 0.890 171 E CB 0.350 30.052 29.700 0.003 0.000 0.891 171 E HN 0.583 nan 8.360 nan 0.000 0.496 172 T N -2.189 112.298 114.554 -0.112 0.000 2.989 172 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 172 T C 1.714 176.305 174.700 -0.182 0.000 0.981 172 T CA -0.218 61.814 62.100 -0.114 0.000 0.980 172 T CB 0.159 68.978 68.868 -0.082 0.000 1.133 172 T HN -0.124 nan 8.240 nan 0.000 0.489 173 I N 1.923 122.293 120.570 -0.334 0.000 2.405 173 I HA 0.260 4.430 4.170 -0.000 0.000 0.236 173 I C 2.562 178.446 176.117 -0.389 0.000 1.071 173 I CA 0.478 61.520 61.300 -0.430 0.000 1.398 173 I CB -1.544 35.985 38.000 -0.785 0.000 1.162 173 I HN 0.196 nan 8.210 nan 0.000 0.432 174 L N 1.627 122.540 121.223 -0.516 0.000 2.103 174 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 174 L C -0.280 176.503 176.870 -0.145 0.000 1.080 174 L CA 1.840 56.513 54.840 -0.280 0.000 0.764 174 L CB -2.277 39.660 42.059 -0.203 0.000 0.890 174 L HN 0.225 nan 8.230 nan 0.000 0.435 175 P HA -0.190 nan 4.420 nan 0.000 0.219 175 P C 1.206 178.471 177.300 -0.058 0.000 1.146 175 P CA 1.415 64.475 63.100 -0.065 0.000 0.808 175 P CB -0.082 31.586 31.700 -0.054 0.000 0.779 176 K N -0.551 119.799 120.400 -0.084 0.000 2.209 176 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 176 K C 1.811 178.385 176.600 -0.045 0.000 1.048 176 K CA 1.096 57.345 56.287 -0.063 0.000 0.940 176 K CB -0.258 32.196 32.500 -0.078 0.000 0.729 176 K HN 0.253 nan 8.250 nan 0.000 0.451 177 M N -0.427 119.144 119.600 -0.050 0.000 2.453 177 M HA 0.159 4.639 4.480 -0.000 0.000 0.239 177 M C 0.688 176.981 176.300 -0.011 0.000 1.151 177 M CA 0.335 55.620 55.300 -0.026 0.000 0.989 177 M CB 0.662 33.247 32.600 -0.024 0.000 1.548 177 M HN 0.280 nan 8.290 nan 0.000 0.479 178 G N 2.339 111.131 108.800 -0.013 0.000 2.179 178 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 178 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 178 G C 0.047 174.959 174.900 0.020 0.000 1.010 178 G CA -0.091 45.012 45.100 0.004 0.000 0.736 178 G HN 0.546 nan 8.290 nan 0.000 0.513 179 I N 1.762 122.336 120.570 0.007 0.000 2.322 179 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 179 I C 1.051 177.190 176.117 0.036 0.000 1.060 179 I CA 0.113 61.428 61.300 0.024 0.000 1.309 179 I CB 1.143 39.142 38.000 -0.001 0.000 1.415 179 I HN 0.192 nan 8.210 nan 0.000 0.492 180 T N 5.427 120.046 114.554 0.109 0.000 2.928 180 T HA 0.767 5.117 4.350 -0.000 0.000 0.284 180 T C -0.376 174.368 174.700 0.074 0.000 1.008 180 T CA -0.428 61.771 62.100 0.165 0.000 1.057 180 T CB 1.283 70.314 68.868 0.272 0.000 1.018 180 T HN 0.689 nan 8.240 nan 0.000 0.493 181 A N 2.415 125.244 122.820 0.014 0.000 2.515 181 A HA 0.733 5.053 4.320 -0.000 0.000 0.296 181 A C -0.385 177.210 177.584 0.018 0.000 1.094 181 A CA -0.785 51.131 52.037 -0.201 0.000 0.718 181 A CB 1.868 20.816 19.000 -0.087 0.000 1.307 181 A HN 0.777 nan 8.150 nan 0.000 0.408 182 T N 1.361 115.903 114.554 -0.021 0.000 2.815 182 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 182 T C -0.752 174.027 174.700 0.132 0.000 1.000 182 T CA -0.229 61.967 62.100 0.160 0.000 0.958 182 T CB 0.974 70.021 68.868 0.298 0.000 0.944 182 T HN 0.522 nan 8.240 nan 0.000 0.442 183 V N 6.334 126.327 119.914 0.131 0.000 2.348 183 V HA 0.484 4.604 4.120 -0.000 0.000 0.270 183 V C 0.411 176.591 176.094 0.143 0.000 1.037 183 V CA -0.738 61.642 62.300 0.134 0.000 0.872 183 V CB -0.070 31.829 31.823 0.126 0.000 1.002 183 V HN 0.809 nan 8.190 nan 0.000 0.464 184 I N 0.682 121.347 120.570 0.158 0.000 2.982 184 I HA 0.665 4.835 4.170 -0.000 0.000 0.312 184 I C -0.170 176.031 176.117 0.140 0.000 1.041 184 I CA -0.742 60.643 61.300 0.142 0.000 1.053 184 I CB 1.905 39.989 38.000 0.139 0.000 1.248 184 I HN 0.487 nan 8.210 nan 0.000 0.471 185 D N 3.524 123.993 120.400 0.116 0.000 2.304 185 D HA 0.238 4.878 4.640 -0.000 0.000 0.250 185 D C -1.857 174.509 176.300 0.111 0.000 1.107 185 D CA -1.641 52.423 54.000 0.107 0.000 0.885 185 D CB 2.020 42.870 40.800 0.084 0.000 1.192 185 D HN 0.323 nan 8.370 nan 0.000 0.436 186 P HA -0.229 nan 4.420 nan 0.000 0.219 186 P C 0.868 178.229 177.300 0.100 0.000 1.158 186 P CA 2.121 65.293 63.100 0.121 0.000 0.895 186 P CB 0.134 31.897 31.700 0.104 0.000 0.792 187 A N -0.564 122.306 122.820 0.083 0.000 1.854 187 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 187 A C 1.421 179.038 177.584 0.054 0.000 1.192 187 A CA 1.020 53.099 52.037 0.070 0.000 0.611 187 A CB -1.552 17.492 19.000 0.072 0.000 0.832 187 A HN 0.114 nan 8.150 nan 0.000 0.442 188 D N 0.867 121.299 120.400 0.053 0.000 2.719 188 D HA 0.016 4.656 4.640 -0.000 0.000 0.265 188 D C 1.076 177.388 176.300 0.020 0.000 1.360 188 D CA 0.301 54.325 54.000 0.039 0.000 1.438 188 D CB -0.119 40.709 40.800 0.047 0.000 1.158 188 D HN 0.062 nan 8.370 nan 0.000 0.537 189 V N 3.220 123.139 119.914 0.007 0.000 2.515 189 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 189 V C 2.503 178.581 176.094 -0.025 0.000 1.058 189 V CA 1.832 64.117 62.300 -0.024 0.000 1.064 189 V CB -0.523 31.288 31.823 -0.020 0.000 0.675 189 V HN 0.624 nan 8.190 nan 0.000 0.461 190 G N 0.166 108.963 108.800 -0.005 0.000 2.514 190 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 190 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 190 G C 1.820 176.720 174.900 -0.000 0.000 1.198 190 G CA 1.241 46.340 45.100 -0.002 0.000 0.780 190 G HN 0.601 nan 8.290 nan 0.000 0.565 191 A N 0.384 123.211 122.820 0.012 0.000 1.927 191 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 191 A C 2.403 179.994 177.584 0.012 0.000 1.185 191 A CA 2.042 54.093 52.037 0.024 0.000 0.639 191 A CB -0.560 18.466 19.000 0.044 0.000 0.820 191 A HN 0.558 nan 8.150 nan 0.000 0.451 192 L N -0.088 121.122 121.223 -0.023 0.000 1.955 192 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 192 L C 2.345 179.180 176.870 -0.058 0.000 1.072 192 L CA 2.918 57.710 54.840 -0.080 0.000 0.755 192 L CB -0.915 41.020 42.059 -0.207 0.000 0.888 192 L HN 0.599 nan 8.230 nan 0.000 0.432 193 E N -0.916 119.250 120.200 -0.057 0.000 2.114 193 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 193 E C 2.163 178.757 176.600 -0.011 0.000 1.008 193 E CA 1.959 58.338 56.400 -0.035 0.000 0.810 193 E CB -0.349 29.335 29.700 -0.027 0.000 0.739 193 E HN 0.480 nan 8.360 nan 0.000 0.456 194 L N 0.742 121.964 121.223 -0.001 0.000 1.961 194 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 194 L C 2.356 179.238 176.870 0.020 0.000 1.072 194 L CA 2.510 57.356 54.840 0.010 0.000 0.749 194 L CB -1.068 41.000 42.059 0.015 0.000 0.889 194 L HN 0.160 nan 8.230 nan 0.000 0.432 195 A N -0.329 122.512 122.820 0.036 0.000 1.927 195 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 195 A C 2.236 179.857 177.584 0.061 0.000 1.185 195 A CA 2.046 54.121 52.037 0.064 0.000 0.639 195 A CB -1.101 17.969 19.000 0.116 0.000 0.820 195 A HN 0.513 nan 8.150 nan 0.000 0.451 196 L N 0.395 121.643 121.223 0.042 0.000 2.043 196 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 196 L C 2.061 178.950 176.870 0.033 0.000 1.075 196 L CA 2.032 56.895 54.840 0.039 0.000 0.752 196 L CB -1.420 40.644 42.059 0.008 0.000 0.891 196 L HN 0.511 nan 8.230 nan 0.000 0.432 197 N N -1.443 117.269 118.700 0.020 0.000 2.336 197 N HA -0.086 4.654 4.740 -0.000 0.000 0.177 197 N C 1.650 177.164 175.510 0.007 0.000 1.018 197 N CA 0.422 53.480 53.050 0.013 0.000 0.878 197 N CB 0.174 38.666 38.487 0.009 0.000 0.997 197 N HN 0.491 nan 8.380 nan 0.000 0.433 198 Q N 1.169 120.972 119.800 0.004 0.000 1.921 198 Q HA -0.087 4.253 4.340 -0.000 0.000 0.208 198 Q C 0.402 176.384 176.000 -0.031 0.000 0.994 198 Q CA 1.465 57.261 55.803 -0.011 0.000 0.857 198 Q CB 0.001 28.732 28.738 -0.012 0.000 0.925 198 Q HN 0.204 nan 8.270 nan 0.000 0.421 199 K N 0.331 120.701 120.400 -0.051 0.000 2.240 199 K HA 0.224 4.544 4.320 -0.000 0.000 0.237 199 K C -0.226 176.367 176.600 -0.011 0.000 1.027 199 K CA -0.593 55.638 56.287 -0.094 0.000 0.937 199 K CB 0.654 32.964 32.500 -0.316 0.000 1.171 199 K HN -0.224 nan 8.250 nan 0.000 0.479 200 K N 2.079 122.482 120.400 0.005 0.000 2.290 200 K HA 0.172 4.492 4.320 -0.000 0.000 0.250 200 K C -1.103 175.573 176.600 0.126 0.000 1.092 200 K CA -0.272 56.049 56.287 0.057 0.000 1.006 200 K CB 0.229 32.754 32.500 0.042 0.000 1.549 200 K HN 0.369 nan 8.250 nan 0.000 0.436 201 V N 4.400 124.411 119.914 0.162 0.000 2.529 201 V HA -0.050 4.070 4.120 -0.000 0.000 0.292 201 V C 1.369 177.553 176.094 0.150 0.000 1.028 201 V CA 0.282 62.707 62.300 0.210 0.000 1.074 201 V CB 0.515 32.460 31.823 0.204 0.000 0.958 201 V HN 0.699 nan 8.190 nan 0.000 0.481 202 N N 3.226 122.011 118.700 0.141 0.000 2.251 202 N HA 0.245 4.985 4.740 -0.000 0.000 0.181 202 N C 0.084 175.661 175.510 0.111 0.000 1.019 202 N CA 0.451 53.564 53.050 0.105 0.000 0.862 202 N CB 0.325 38.864 38.487 0.086 0.000 0.992 202 N HN 0.661 nan 8.380 nan 0.000 0.429 203 L N -1.053 120.249 121.223 0.132 0.000 2.549 203 L HA 0.441 4.780 4.340 -0.000 0.000 0.259 203 L C -1.929 175.079 176.870 0.231 0.000 0.934 203 L CA -0.905 54.034 54.840 0.165 0.000 0.865 203 L CB 1.342 43.472 42.059 0.119 0.000 1.352 203 L HN -0.144 nan 8.230 nan 0.000 0.410 204 F N 5.410 125.433 119.950 0.122 0.000 2.415 204 F HA 0.678 5.205 4.527 -0.000 0.000 0.348 204 F C -1.457 174.452 175.800 0.181 0.000 1.119 204 F CA -0.813 57.262 58.000 0.124 0.000 1.069 204 F CB 1.295 40.349 39.000 0.090 0.000 1.124 204 F HN 0.458 nan 8.300 nan 0.000 0.472 205 F N 5.592 125.135 119.950 -0.678 0.000 2.556 205 F HA 0.672 5.199 4.527 -0.000 0.000 0.314 205 F C -0.912 174.464 175.800 -0.708 0.000 1.106 205 F CA -0.126 57.539 58.000 -0.558 0.000 0.911 205 F CB 1.867 40.725 39.000 -0.236 0.000 1.190 205 F HN 0.639 nan 8.300 nan 0.000 0.448 206 T N 4.041 117.733 114.554 -1.437 0.000 2.831 206 T HA 0.300 4.650 4.350 -0.000 0.000 0.333 206 T C -2.027 172.203 174.700 -0.784 0.000 1.684 206 T CA -0.793 60.709 62.100 -0.996 0.000 1.049 206 T CB 1.277 69.786 68.868 -0.599 0.000 1.518 206 T HN 0.777 nan 8.240 nan 0.000 0.491 207 E N 1.175 121.105 120.200 -0.451 0.000 2.204 207 E HA 0.664 5.014 4.350 -0.000 0.000 0.276 207 E C -0.895 175.645 176.600 -0.100 0.000 0.974 207 E CA -0.994 55.267 56.400 -0.230 0.000 0.815 207 E CB 1.857 31.518 29.700 -0.066 0.000 1.119 207 E HN 0.404 nan 8.360 nan 0.000 0.393 208 S N 3.121 118.791 115.700 -0.050 0.000 2.750 208 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 208 S C -2.741 171.877 174.600 0.030 0.000 1.165 208 S CA -1.411 56.783 58.200 -0.010 0.000 1.047 208 S CB 1.027 64.216 63.200 -0.018 0.000 1.056 208 S HN 0.290 nan 8.310 nan 0.000 0.481 209 P HA 0.184 nan 4.420 nan 0.000 0.270 209 P C 0.103 177.377 177.300 -0.042 0.000 1.227 209 P CA -0.028 63.058 63.100 -0.023 0.000 0.788 209 P CB 0.424 32.070 31.700 -0.089 0.000 0.926 210 T N 0.190 114.684 114.554 -0.100 0.000 2.849 210 T HA 0.315 4.665 4.350 -0.000 0.000 0.276 210 T C -0.297 174.242 174.700 -0.268 0.000 0.971 210 T CA -0.539 61.511 62.100 -0.082 0.000 0.949 210 T CB 0.008 68.876 68.868 -0.001 0.000 1.093 210 T HN 0.440 nan 8.240 nan 0.000 0.545 211 N N 0.332 118.959 118.700 -0.122 0.000 2.296 211 N HA 0.469 5.209 4.740 -0.000 0.000 0.294 211 N C -2.276 173.113 175.510 -0.202 0.000 1.033 211 N CA -1.805 51.144 53.050 -0.168 0.000 0.839 211 N CB 2.168 40.766 38.487 0.186 0.000 1.395 211 N HN 0.223 nan 8.380 nan 0.000 0.479 212 P HA 0.195 nan 4.420 nan 0.000 0.275 212 P C -0.197 176.745 177.300 -0.597 0.000 1.310 212 P CA 0.051 62.825 63.100 -0.544 0.000 0.904 212 P CB 0.083 31.463 31.700 -0.534 0.000 1.381 213 F N 0.538 120.325 119.950 -0.272 0.000 2.769 213 F HA 0.214 4.741 4.527 -0.000 0.000 0.304 213 F C 1.194 176.969 175.800 -0.042 0.000 1.158 213 F CA -0.293 57.538 58.000 -0.282 0.000 1.398 213 F CB -1.240 37.565 39.000 -0.326 0.000 1.094 213 F HN -0.298 nan 8.300 nan 0.000 0.553 214 L N -0.487 120.695 121.223 -0.069 0.000 3.851 214 L HA -0.330 4.010 4.340 -0.000 0.000 0.438 214 L C 0.669 177.607 176.870 0.113 0.000 1.171 214 L CA 0.305 55.081 54.840 -0.105 0.000 0.895 214 L CB -1.742 40.245 42.059 -0.121 0.000 1.800 214 L HN 0.123 nan 8.230 nan 0.000 0.960 215 R N -0.192 120.422 120.500 0.191 0.000 2.679 215 R HA 0.381 4.721 4.340 -0.000 0.000 0.268 215 R C 0.073 176.450 176.300 0.129 0.000 1.044 215 R CA 0.041 56.292 56.100 0.252 0.000 1.105 215 R CB 0.608 31.011 30.300 0.172 0.000 0.989 215 R HN 0.293 nan 8.270 nan 0.000 0.447 216 C N 1.086 120.471 119.300 0.140 0.000 2.614 216 C HA 0.576 5.036 4.460 -0.000 0.000 0.320 216 C C 0.128 175.148 174.990 0.051 0.000 1.200 216 C CA -0.865 58.186 59.018 0.055 0.000 1.700 216 C CB 1.883 29.630 27.740 0.012 0.000 2.275 216 C HN 0.461 nan 8.230 nan 0.000 0.492 217 V N 1.684 121.620 119.914 0.036 0.000 2.459 217 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 217 V C -0.002 176.105 176.094 0.020 0.000 1.029 217 V CA 0.011 62.342 62.300 0.051 0.000 0.874 217 V CB 1.660 33.543 31.823 0.100 0.000 0.985 217 V HN 0.921 nan 8.190 nan 0.000 0.438 218 D N 4.540 124.942 120.400 0.004 0.000 2.540 218 D HA 0.083 4.723 4.640 -0.000 0.000 0.237 218 D C 1.270 177.566 176.300 -0.007 0.000 1.181 218 D CA 0.321 54.310 54.000 -0.018 0.000 1.119 218 D CB 0.106 40.891 40.800 -0.025 0.000 1.119 218 D HN 0.499 nan 8.370 nan 0.000 0.498 219 I N 1.395 121.966 120.570 0.002 0.000 2.093 219 I HA -0.356 3.814 4.170 -0.000 0.000 0.239 219 I C 2.412 178.515 176.117 -0.024 0.000 1.026 219 I CA 1.368 62.672 61.300 0.007 0.000 1.295 219 I CB -0.242 37.759 38.000 0.001 0.000 1.007 219 I HN 0.412 nan 8.210 nan 0.000 0.401 220 E N 0.501 120.681 120.200 -0.032 0.000 2.086 220 E HA -0.305 4.045 4.350 -0.000 0.000 0.200 220 E C 2.147 178.710 176.600 -0.062 0.000 1.012 220 E CA 1.959 58.331 56.400 -0.047 0.000 0.812 220 E CB -0.127 29.553 29.700 -0.033 0.000 0.743 220 E HN 0.318 nan 8.360 nan 0.000 0.453 221 L N 0.354 121.548 121.223 -0.048 0.000 1.961 221 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 221 L C 2.411 179.233 176.870 -0.080 0.000 1.072 221 L CA 1.509 56.317 54.840 -0.053 0.000 0.749 221 L CB -0.895 41.143 42.059 -0.036 0.000 0.889 221 L HN -0.002 nan 8.230 nan 0.000 0.432 222 V N -0.557 119.308 119.914 -0.082 0.000 2.231 222 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 222 V C 2.664 178.677 176.094 -0.135 0.000 1.058 222 V CA 2.055 64.276 62.300 -0.132 0.000 1.022 222 V CB -1.181 30.587 31.823 -0.092 0.000 0.640 222 V HN 0.568 nan 8.190 nan 0.000 0.445 223 S N -0.971 114.651 115.700 -0.130 0.000 2.380 223 S HA -0.367 4.103 4.470 -0.000 0.000 0.229 223 S C 2.040 176.394 174.600 -0.409 0.000 1.050 223 S CA 2.431 60.450 58.200 -0.300 0.000 1.100 223 S CB -0.398 62.617 63.200 -0.308 0.000 0.984 223 S HN 0.568 nan 8.310 nan 0.000 0.434 224 K N 0.433 120.685 120.400 -0.247 0.000 2.000 224 K HA -0.141 4.179 4.320 -0.000 0.000 0.218 224 K C 2.106 178.666 176.600 -0.068 0.000 1.053 224 K CA 1.700 57.903 56.287 -0.140 0.000 0.946 224 K CB -0.448 32.005 32.500 -0.078 0.000 0.723 224 K HN 0.273 nan 8.250 nan 0.000 0.446 225 L N 0.435 121.616 121.223 -0.070 0.000 1.990 225 L HA -0.361 3.979 4.340 -0.000 0.000 0.213 225 L C 2.760 179.623 176.870 -0.011 0.000 1.072 225 L CA 1.565 56.377 54.840 -0.046 0.000 0.755 225 L CB -0.716 41.294 42.059 -0.083 0.000 0.889 225 L HN 0.458 nan 8.230 nan 0.000 0.432 226 C N -0.977 118.312 119.300 -0.018 0.000 2.393 226 C HA -0.227 4.233 4.460 -0.000 0.000 0.276 226 C C 2.599 177.706 174.990 0.195 0.000 1.215 226 C CA 0.851 59.916 59.018 0.078 0.000 1.743 226 C CB -1.439 26.380 27.740 0.132 0.000 2.044 226 C HN 0.508 nan 8.230 nan 0.000 0.464 227 H N -0.316 118.768 119.070 0.023 0.000 2.457 227 H HA -0.169 4.387 4.556 -0.000 0.000 0.297 227 H C 2.204 177.544 175.328 0.020 0.000 1.092 227 H CA 1.173 57.237 56.048 0.027 0.000 1.309 227 H CB -0.117 29.661 29.762 0.026 0.000 1.382 227 H HN 0.633 nan 8.280 nan 0.000 0.535 228 E N 0.692 120.974 120.200 0.137 0.000 2.268 228 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 228 E C 1.051 177.685 176.600 0.057 0.000 0.995 228 E CA 0.638 57.083 56.400 0.074 0.000 0.836 228 E CB 0.360 30.087 29.700 0.044 0.000 0.763 228 E HN 0.273 nan 8.360 nan 0.000 0.491 229 K N -1.002 119.437 120.400 0.064 0.000 2.455 229 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 229 K C 0.666 177.299 176.600 0.054 0.000 1.027 229 K CA 0.569 56.886 56.287 0.051 0.000 1.113 229 K CB 1.367 33.896 32.500 0.048 0.000 0.850 229 K HN 0.204 nan 8.250 nan 0.000 0.503 230 G N 1.596 110.427 108.800 0.051 0.000 2.155 230 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 230 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 230 G C 0.345 175.271 174.900 0.044 0.000 0.983 230 G CA 0.420 45.538 45.100 0.029 0.000 0.676 230 G HN 0.524 nan 8.290 nan 0.000 0.528 231 A N -0.571 122.302 122.820 0.088 0.000 2.322 231 A HA 0.792 5.112 4.320 -0.000 0.000 0.269 231 A C 0.402 178.074 177.584 0.148 0.000 1.094 231 A CA -0.165 51.947 52.037 0.125 0.000 0.807 231 A CB 0.664 19.756 19.000 0.154 0.000 1.047 231 A HN 0.792 nan 8.150 nan 0.000 0.487 232 L N 1.378 122.692 121.223 0.152 0.000 2.334 232 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 232 L C -0.701 176.322 176.870 0.254 0.000 1.036 232 L CA -0.652 54.282 54.840 0.156 0.000 0.807 232 L CB 1.898 44.017 42.059 0.100 0.000 1.231 232 L HN 0.431 nan 8.230 nan 0.000 0.438 233 V N 1.579 121.664 119.914 0.286 0.000 2.409 233 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 233 V C -0.614 175.586 176.094 0.178 0.000 1.020 233 V CA -0.644 61.829 62.300 0.288 0.000 0.848 233 V CB 1.635 33.639 31.823 0.301 0.000 0.990 233 V HN 0.850 nan 8.190 nan 0.000 0.430 234 C N 7.553 126.921 119.300 0.114 0.000 2.369 234 C HA 0.755 5.215 4.460 -0.000 0.000 0.322 234 C C -0.791 174.126 174.990 -0.121 0.000 1.258 234 C CA -0.409 58.657 59.018 0.081 0.000 1.487 234 C CB 0.100 27.998 27.740 0.263 0.000 2.165 234 C HN 0.724 nan 8.230 nan 0.000 0.483 235 I N 5.550 126.050 120.570 -0.116 0.000 2.418 235 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 235 I C -0.091 175.892 176.117 -0.225 0.000 1.008 235 I CA -0.188 60.980 61.300 -0.220 0.000 1.104 235 I CB 1.452 39.383 38.000 -0.115 0.000 1.264 235 I HN 0.681 nan 8.210 nan 0.000 0.438 236 D N 5.430 125.646 120.400 -0.307 0.000 2.483 236 D HA 0.216 4.856 4.640 -0.000 0.000 0.220 236 D C 1.128 177.315 176.300 -0.188 0.000 1.173 236 D CA -0.126 53.745 54.000 -0.216 0.000 0.964 236 D CB 0.747 41.463 40.800 -0.140 0.000 1.046 236 D HN 0.744 nan 8.370 nan 0.000 0.517 237 G N 2.600 111.202 108.800 -0.331 0.000 3.332 237 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.242 237 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.242 237 G C 1.355 176.244 174.900 -0.018 0.000 1.276 237 G CA -0.057 44.933 45.100 -0.183 0.000 0.988 237 G HN 0.419 nan 8.290 nan 0.000 0.517 238 T N 0.934 115.500 114.554 0.019 0.000 2.597 238 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 238 T C 1.890 176.828 174.700 0.397 0.000 1.053 238 T CA 1.297 63.529 62.100 0.220 0.000 1.165 238 T CB -0.313 68.596 68.868 0.069 0.000 0.863 238 T HN 0.323 nan 8.240 nan 0.000 0.427 239 F N 1.275 121.451 119.950 0.376 0.000 2.171 239 F HA 0.028 4.555 4.527 -0.000 0.000 0.300 239 F C 2.525 178.470 175.800 0.242 0.000 1.090 239 F CA 0.827 59.099 58.000 0.454 0.000 1.293 239 F CB -0.695 38.428 39.000 0.205 0.000 1.013 239 F HN 0.142 nan 8.300 nan 0.000 0.486 240 A N -1.138 121.861 122.820 0.297 0.000 1.841 240 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 240 A C 0.798 178.371 177.584 -0.019 0.000 1.195 240 A CA 1.658 53.754 52.037 0.099 0.000 0.611 240 A CB -0.765 18.283 19.000 0.081 0.000 0.835 240 A HN 0.283 nan 8.150 nan 0.000 0.443 241 T N -1.684 112.935 114.554 0.108 0.000 0.542 241 T HA -0.053 4.297 4.350 -0.000 0.000 0.774 241 T C -2.418 172.288 174.700 0.010 0.000 0.992 241 T CA 0.025 62.134 62.100 0.015 0.000 4.076 241 T CB -0.601 68.143 68.868 -0.207 0.000 2.302 241 T HN 0.230 nan 8.240 nan 0.000 0.398 242 P HA -0.043 nan 4.420 nan 0.000 0.224 242 P C 1.471 178.736 177.300 -0.058 0.000 1.142 242 P CA 0.998 64.066 63.100 -0.054 0.000 0.778 242 P CB 0.044 31.658 31.700 -0.143 0.000 0.764 243 L N -1.063 120.112 121.223 -0.079 0.000 2.162 243 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 243 L C 1.831 178.648 176.870 -0.088 0.000 1.086 243 L CA 1.015 55.808 54.840 -0.079 0.000 0.778 243 L CB -0.692 41.321 42.059 -0.077 0.000 0.928 243 L HN -0.055 nan 8.230 nan 0.000 0.446 244 N N 0.197 118.833 118.700 -0.106 0.000 2.412 244 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 244 N C -0.008 175.433 175.510 -0.114 0.000 1.101 244 N CA 0.214 53.181 53.050 -0.139 0.000 0.881 244 N CB 0.403 38.786 38.487 -0.174 0.000 0.969 244 N HN 0.513 nan 8.380 nan 0.000 0.459 245 Q N -1.397 118.366 119.800 -0.061 0.000 2.736 245 Q HA 0.203 4.543 4.340 -0.000 0.000 0.273 245 Q C -1.860 174.139 176.000 -0.002 0.000 0.948 245 Q CA -0.878 54.903 55.803 -0.038 0.000 0.854 245 Q CB 0.903 29.622 28.738 -0.033 0.000 1.569 245 Q HN -0.184 nan 8.270 nan 0.000 0.405 246 K N 1.489 121.888 120.400 -0.002 0.000 2.679 246 K HA 0.434 4.754 4.320 -0.000 0.000 0.188 246 K C 0.461 177.072 176.600 0.019 0.000 1.055 246 K CA 0.159 56.456 56.287 0.016 0.000 1.006 246 K CB 1.456 33.959 32.500 0.004 0.000 1.317 246 K HN 0.731 nan 8.250 nan 0.000 0.584 247 A N 2.114 124.949 122.820 0.025 0.000 1.940 247 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 247 A C 1.984 179.583 177.584 0.025 0.000 1.190 247 A CA 1.556 53.602 52.037 0.016 0.000 0.647 247 A CB -0.511 18.492 19.000 0.006 0.000 0.821 247 A HN 0.607 nan 8.150 nan 0.000 0.457 248 L N -1.312 119.932 121.223 0.036 0.000 2.042 248 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 248 L C 3.103 179.994 176.870 0.034 0.000 1.076 248 L CA 1.170 56.035 54.840 0.042 0.000 0.749 248 L CB -0.526 41.560 42.059 0.045 0.000 0.893 248 L HN 0.487 nan 8.230 nan 0.000 0.432 249 A N -0.207 122.626 122.820 0.023 0.000 1.969 249 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 249 A C 2.088 179.677 177.584 0.008 0.000 1.169 249 A CA 1.026 53.072 52.037 0.014 0.000 0.635 249 A CB -0.535 18.469 19.000 0.006 0.000 0.810 249 A HN 0.394 nan 8.150 nan 0.000 0.445 250 L N -1.475 119.750 121.223 0.003 0.000 2.622 250 L HA 0.084 4.424 4.340 -0.000 0.000 0.233 250 L C 1.744 178.605 176.870 -0.016 0.000 1.156 250 L CA 0.804 55.640 54.840 -0.008 0.000 0.866 250 L CB -0.502 41.550 42.059 -0.011 0.000 0.980 250 L HN 0.633 nan 8.230 nan 0.000 0.448 251 G N -0.657 108.144 108.800 0.002 0.000 2.211 251 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.201 251 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.201 251 G C 0.467 175.383 174.900 0.027 0.000 0.997 251 G CA -0.154 44.945 45.100 -0.001 0.000 0.652 251 G HN 0.454 nan 8.290 nan 0.000 0.500 252 A N 0.506 123.348 122.820 0.037 0.000 2.520 252 A HA 0.465 4.785 4.320 -0.000 0.000 0.235 252 A C 1.266 178.931 177.584 0.134 0.000 1.065 252 A CA 1.146 53.231 52.037 0.080 0.000 0.764 252 A CB 0.251 19.282 19.000 0.052 0.000 1.002 252 A HN 0.211 nan 8.150 nan 0.000 0.502 253 D N 0.439 120.951 120.400 0.186 0.000 2.120 253 D HA 0.084 4.724 4.640 -0.000 0.000 0.202 253 D C 0.274 176.631 176.300 0.095 0.000 0.972 253 D CA 1.401 55.493 54.000 0.153 0.000 0.837 253 D CB 0.023 40.915 40.800 0.152 0.000 0.989 253 D HN 0.498 nan 8.370 nan 0.000 0.469 254 L N 0.119 121.395 121.223 0.089 0.000 2.388 254 L HA 0.470 4.810 4.340 -0.000 0.000 0.264 254 L C -0.797 176.101 176.870 0.048 0.000 0.998 254 L CA -0.874 54.005 54.840 0.066 0.000 0.817 254 L CB 3.348 45.447 42.059 0.067 0.000 1.338 254 L HN -0.295 nan 8.230 nan 0.000 0.414 255 V N 4.357 124.292 119.914 0.036 0.000 2.577 255 V HA 0.702 4.822 4.120 -0.000 0.000 0.303 255 V C -1.194 174.893 176.094 -0.012 0.000 1.042 255 V CA -0.449 61.845 62.300 -0.009 0.000 0.872 255 V CB 1.937 33.772 31.823 0.021 0.000 0.998 255 V HN 0.618 nan 8.190 nan 0.000 0.423 256 L N 4.945 126.110 121.223 -0.096 0.000 2.341 256 L HA 0.823 5.163 4.340 -0.000 0.000 0.267 256 L C -0.558 176.165 176.870 -0.245 0.000 1.009 256 L CA -0.121 54.686 54.840 -0.055 0.000 0.819 256 L CB 2.238 44.308 42.059 0.018 0.000 1.323 256 L HN 0.696 nan 8.230 nan 0.000 0.425 257 H N 0.510 119.585 119.070 0.008 0.000 2.864 257 H HA 0.486 5.042 4.556 -0.000 0.000 0.354 257 H C -0.998 174.308 175.328 -0.037 0.000 1.208 257 H CA -0.742 55.306 56.048 -0.000 0.000 1.191 257 H CB 2.299 32.063 29.762 0.004 0.000 1.889 257 H HN 0.713 nan 8.280 nan 0.000 0.574 258 S N 0.571 116.311 115.700 0.066 0.000 2.252 258 S HA 0.340 4.809 4.470 -0.000 0.000 0.180 258 S C 1.068 175.615 174.600 -0.089 0.000 1.534 258 S CA -0.135 58.027 58.200 -0.065 0.000 1.141 258 S CB -0.280 62.815 63.200 -0.175 0.000 1.122 258 S HN 0.716 nan 8.310 nan 0.000 0.475 259 A N 2.894 125.687 122.820 -0.045 0.000 2.204 259 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 259 A C 2.040 179.551 177.584 -0.121 0.000 1.165 259 A CA 2.264 54.263 52.037 -0.064 0.000 0.671 259 A CB -1.229 17.738 19.000 -0.055 0.000 0.792 259 A HN 0.750 nan 8.150 nan 0.000 0.473 260 T N 0.007 114.458 114.554 -0.171 0.000 2.803 260 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 260 T C 1.726 176.239 174.700 -0.313 0.000 1.052 260 T CA 1.602 63.570 62.100 -0.220 0.000 1.136 260 T CB -0.069 68.646 68.868 -0.254 0.000 0.864 260 T HN 0.561 nan 8.240 nan 0.000 0.467 261 K N 0.642 120.790 120.400 -0.420 0.000 2.311 261 K HA 0.224 4.544 4.320 -0.000 0.000 0.206 261 K C 1.854 178.200 176.600 -0.422 0.000 1.056 261 K CA 0.544 56.445 56.287 -0.643 0.000 1.051 261 K CB -1.059 30.800 32.500 -1.068 0.000 1.299 261 K HN 0.223 nan 8.250 nan 0.000 0.461 262 F N 1.953 121.824 119.950 -0.132 0.000 2.098 262 F HA 0.001 4.528 4.527 -0.000 0.000 0.294 262 F C 2.571 178.344 175.800 -0.044 0.000 1.107 262 F CA 0.798 58.773 58.000 -0.041 0.000 1.234 262 F CB -1.033 37.976 39.000 0.015 0.000 1.002 262 F HN -0.009 nan 8.300 nan 0.000 0.472 263 L N -0.227 121.068 121.223 0.120 0.000 1.978 263 L HA -0.249 4.091 4.340 -0.000 0.000 0.218 263 L C 2.726 179.611 176.870 0.025 0.000 1.075 263 L CA 1.827 56.684 54.840 0.028 0.000 0.767 263 L CB -1.478 40.559 42.059 -0.036 0.000 0.890 263 L HN 0.313 nan 8.230 nan 0.000 0.434 264 G N -1.585 107.215 108.800 0.001 0.000 2.403 264 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 264 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 264 G C 1.290 176.279 174.900 0.148 0.000 1.154 264 G CA 0.574 45.688 45.100 0.025 0.000 0.784 264 G HN 0.599 nan 8.290 nan 0.000 0.538 265 G N -0.416 108.419 108.800 0.058 0.000 2.380 265 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.298 265 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.298 265 G C 0.532 175.375 174.900 -0.096 0.000 0.989 265 G CA 1.318 46.424 45.100 0.009 0.000 0.836 265 G HN 0.691 nan 8.290 nan 0.000 0.511 266 H N -1.106 117.928 119.070 -0.059 0.000 3.052 266 H HA 0.238 4.794 4.556 -0.000 0.000 0.257 266 H C 1.118 176.401 175.328 -0.075 0.000 1.193 266 H CA -0.265 55.755 56.048 -0.048 0.000 1.072 266 H CB 0.380 30.119 29.762 -0.037 0.000 1.685 266 H HN 0.283 nan 8.280 nan 0.000 0.630 267 N N 2.294 120.977 118.700 -0.027 0.000 2.714 267 N HA -0.168 4.572 4.740 -0.000 0.000 0.252 267 N C -0.701 174.767 175.510 -0.070 0.000 1.014 267 N CA 1.560 54.557 53.050 -0.089 0.000 0.735 267 N CB -0.871 37.548 38.487 -0.114 0.000 0.924 267 N HN 0.757 nan 8.380 nan 0.000 0.540 268 D N -2.392 117.980 120.400 -0.047 0.000 2.672 268 D HA 0.317 4.957 4.640 -0.000 0.000 0.287 268 D C -0.101 176.166 176.300 -0.055 0.000 1.559 268 D CA -0.307 53.664 54.000 -0.049 0.000 0.796 268 D CB -0.102 40.683 40.800 -0.025 0.000 1.181 268 D HN 0.086 nan 8.370 nan 0.000 0.458 269 V N -0.229 119.644 119.914 -0.070 0.000 3.106 269 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 269 V C -2.073 173.968 176.094 -0.088 0.000 1.525 269 V CA -0.809 61.450 62.300 -0.069 0.000 0.999 269 V CB 1.895 33.684 31.823 -0.057 0.000 1.186 269 V HN 0.162 nan 8.190 nan 0.000 0.448 270 L N 5.038 126.214 121.223 -0.080 0.000 2.334 270 L HA 1.024 5.364 4.340 -0.000 0.000 0.276 270 L C -0.003 176.823 176.870 -0.072 0.000 1.014 270 L CA -0.364 54.422 54.840 -0.089 0.000 0.815 270 L CB 1.650 43.662 42.059 -0.079 0.000 1.268 270 L HN 1.057 nan 8.230 nan 0.000 0.428 271 A N 1.500 124.272 122.820 -0.079 0.000 2.573 271 A HA 0.671 4.991 4.320 -0.000 0.000 0.299 271 A C -0.533 177.014 177.584 -0.061 0.000 1.060 271 A CA -0.161 51.839 52.037 -0.061 0.000 0.736 271 A CB 1.343 20.309 19.000 -0.056 0.000 1.280 271 A HN 0.784 nan 8.150 nan 0.000 0.401 272 G N -0.753 108.016 108.800 -0.052 0.000 2.511 272 G HA2 0.726 4.686 3.960 -0.000 0.000 0.316 272 G HA3 0.726 4.686 3.960 -0.000 0.000 0.316 272 G C -0.216 174.662 174.900 -0.037 0.000 1.210 272 G CA -0.143 44.928 45.100 -0.048 0.000 0.969 272 G HN 2.438 nan 8.290 nan 0.000 0.492 273 C N 0.062 119.352 119.300 -0.015 0.000 3.218 273 C HA 0.638 5.098 4.460 -0.000 0.000 0.420 273 C C -1.344 173.664 174.990 0.030 0.000 0.987 273 C CA -1.027 57.992 59.018 0.001 0.000 1.196 273 C CB -0.370 27.384 27.740 0.022 0.000 1.576 273 C HN 0.689 nan 8.230 nan 0.000 0.594 274 I N 5.152 125.726 120.570 0.007 0.000 2.499 274 I HA 0.563 4.733 4.170 -0.000 0.000 0.288 274 I C 0.004 176.138 176.117 0.029 0.000 1.048 274 I CA -0.054 61.259 61.300 0.022 0.000 1.062 274 I CB 2.360 40.354 38.000 -0.009 0.000 1.238 274 I HN 0.795 nan 8.210 nan 0.000 0.426 275 S N 3.463 119.196 115.700 0.055 0.000 2.536 275 S HA 0.998 5.468 4.470 -0.000 0.000 0.298 275 S C 0.012 174.639 174.600 0.046 0.000 1.083 275 S CA -0.725 57.504 58.200 0.048 0.000 0.995 275 S CB 2.480 65.716 63.200 0.060 0.000 1.058 275 S HN 1.055 nan 8.310 nan 0.000 0.488 276 G N 0.980 109.803 108.800 0.038 0.000 2.360 276 G HA2 0.419 4.379 3.960 -0.000 0.000 0.276 276 G HA3 0.419 4.379 3.960 -0.000 0.000 0.276 276 G C -3.562 171.357 174.900 0.032 0.000 1.256 276 G CA -0.715 44.409 45.100 0.039 0.000 0.890 276 G HN 0.547 nan 8.290 nan 0.000 0.486 277 P HA 0.281 nan 4.420 nan 0.000 0.275 277 P C 1.194 178.505 177.300 0.019 0.000 1.227 277 P CA -0.409 62.706 63.100 0.024 0.000 0.781 277 P CB 1.834 33.547 31.700 0.022 0.000 0.906 278 L N 3.122 124.356 121.223 0.018 0.000 1.944 278 L HA -0.235 4.105 4.340 -0.000 0.000 0.218 278 L C 2.626 179.502 176.870 0.010 0.000 1.075 278 L CA 1.982 56.831 54.840 0.015 0.000 0.767 278 L CB -0.535 41.534 42.059 0.016 0.000 0.890 278 L HN 0.478 nan 8.230 nan 0.000 0.434 279 K N -0.399 120.006 120.400 0.007 0.000 2.207 279 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 279 K C 1.883 178.484 176.600 0.002 0.000 1.046 279 K CA 1.769 58.058 56.287 0.003 0.000 0.929 279 K CB -0.133 32.368 32.500 0.002 0.000 0.720 279 K HN 0.391 nan 8.250 nan 0.000 0.463 280 L N -0.688 120.538 121.223 0.005 0.000 2.115 280 L HA -0.107 4.233 4.340 -0.000 0.000 0.200 280 L C 2.385 179.256 176.870 0.003 0.000 1.094 280 L CA 0.669 55.513 54.840 0.006 0.000 0.769 280 L CB -0.647 41.420 42.059 0.013 0.000 0.931 280 L HN 0.027 nan 8.230 nan 0.000 0.455 281 V N 0.212 120.129 119.914 0.005 0.000 2.313 281 V HA -0.366 3.754 4.120 -0.000 0.000 0.253 281 V C 2.810 178.896 176.094 -0.013 0.000 1.070 281 V CA 2.677 64.976 62.300 -0.003 0.000 1.057 281 V CB -0.362 31.464 31.823 0.004 0.000 0.653 281 V HN 0.758 nan 8.190 nan 0.000 0.450 282 S N -0.897 114.798 115.700 -0.008 0.000 2.365 282 S HA -0.303 4.167 4.470 -0.000 0.000 0.225 282 S C 1.953 176.534 174.600 -0.032 0.000 1.039 282 S CA 1.828 60.017 58.200 -0.018 0.000 1.033 282 S CB -0.855 62.342 63.200 -0.006 0.000 0.887 282 S HN 0.756 nan 8.310 nan 0.000 0.447 283 E N 1.093 121.282 120.200 -0.019 0.000 2.130 283 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 283 E C 2.078 178.666 176.600 -0.022 0.000 0.998 283 E CA 1.637 58.027 56.400 -0.017 0.000 0.806 283 E CB -0.358 29.338 29.700 -0.006 0.000 0.738 283 E HN 0.733 nan 8.360 nan 0.000 0.459 284 I N -0.037 120.519 120.570 -0.023 0.000 2.333 284 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 284 I C 2.676 178.775 176.117 -0.029 0.000 1.106 284 I CA 0.611 61.900 61.300 -0.019 0.000 1.411 284 I CB -0.313 37.673 38.000 -0.024 0.000 1.082 284 I HN -0.028 nan 8.210 nan 0.000 0.420 285 R N 1.798 122.255 120.500 -0.071 0.000 2.133 285 R HA -0.229 4.111 4.340 -0.000 0.000 0.247 285 R C 2.028 178.123 176.300 -0.340 0.000 1.151 285 R CA 2.035 58.046 56.100 -0.148 0.000 0.971 285 R CB -0.296 29.911 30.300 -0.155 0.000 0.866 285 R HN 0.311 nan 8.270 nan 0.000 0.447 286 N N 0.425 118.988 118.700 -0.227 0.000 2.025 286 N HA -0.184 4.556 4.740 -0.000 0.000 0.194 286 N C 1.547 177.026 175.510 -0.052 0.000 1.044 286 N CA 1.531 54.478 53.050 -0.172 0.000 0.851 286 N CB -0.565 37.882 38.487 -0.066 0.000 1.036 286 N HN 0.224 nan 8.380 nan 0.000 0.422 287 L N 0.795 122.019 121.223 0.000 0.000 2.079 287 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 287 L C 2.142 179.073 176.870 0.102 0.000 1.081 287 L CA 1.851 56.722 54.840 0.052 0.000 0.752 287 L CB -1.156 40.932 42.059 0.049 0.000 0.896 287 L HN 0.327 nan 8.230 nan 0.000 0.433 288 H N -0.868 118.199 119.070 -0.005 0.000 2.387 288 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 288 H C 1.835 177.281 175.328 0.196 0.000 1.099 288 H CA 2.255 58.336 56.048 0.055 0.000 1.315 288 H CB -0.440 29.329 29.762 0.012 0.000 1.380 288 H HN 0.654 nan 8.280 nan 0.000 0.513 289 H N -1.260 117.828 119.070 0.029 0.000 2.567 289 H HA 0.037 4.593 4.556 -0.000 0.000 0.276 289 H C 1.254 176.658 175.328 0.126 0.000 1.016 289 H CA 0.593 56.693 56.048 0.087 0.000 1.186 289 H CB 0.371 30.181 29.762 0.080 0.000 1.351 289 H HN 0.407 nan 8.280 nan 0.000 0.605 290 I N -0.866 119.804 120.570 0.167 0.000 4.033 290 I HA -0.094 4.076 4.170 -0.000 0.000 0.296 290 I C 1.522 177.690 176.117 0.086 0.000 1.210 290 I CA 0.191 61.569 61.300 0.130 0.000 1.341 290 I CB 0.459 38.522 38.000 0.104 0.000 1.369 290 I HN 0.131 nan 8.210 nan 0.000 0.453 291 L N 1.168 122.434 121.223 0.071 0.000 2.376 291 L HA 0.106 4.446 4.340 -0.000 0.000 0.219 291 L C 1.030 177.925 176.870 0.041 0.000 1.133 291 L CA 0.683 55.563 54.840 0.066 0.000 0.816 291 L CB -1.040 41.073 42.059 0.091 0.000 0.933 291 L HN 0.484 nan 8.230 nan 0.000 0.449 292 G N 1.067 109.858 108.800 -0.015 0.000 2.363 292 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.286 292 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.286 292 G C 0.567 175.462 174.900 -0.009 0.000 0.975 292 G CA 0.249 45.317 45.100 -0.053 0.000 1.309 292 G HN 0.543 nan 8.290 nan 0.000 0.491 293 G N -0.225 108.597 108.800 0.037 0.000 3.936 293 G HA2 0.692 4.652 3.960 -0.000 0.000 0.296 293 G HA3 0.692 4.652 3.960 -0.000 0.000 0.296 293 G C 0.835 175.891 174.900 0.260 0.000 1.121 293 G CA 0.846 46.044 45.100 0.164 0.000 0.899 293 G HN 1.712 nan 8.290 nan 0.000 0.542 294 A N 0.191 123.103 122.820 0.153 0.000 2.586 294 A HA 0.368 4.688 4.320 -0.000 0.000 0.231 294 A C 0.048 177.689 177.584 0.095 0.000 1.055 294 A CA 0.093 52.228 52.037 0.164 0.000 0.756 294 A CB 0.431 19.446 19.000 0.025 0.000 0.988 294 A HN 0.784 nan 8.150 nan 0.000 0.509 295 L N 2.722 123.995 121.223 0.082 0.000 2.289 295 L HA 0.294 4.634 4.340 -0.000 0.000 0.285 295 L C 0.478 177.344 176.870 -0.008 0.000 1.049 295 L CA -0.440 54.415 54.840 0.024 0.000 0.804 295 L CB 0.869 42.936 42.059 0.013 0.000 1.195 295 L HN 0.826 nan 8.230 nan 0.000 0.428 296 N N 5.384 124.071 118.700 -0.022 0.000 2.492 296 N HA 0.090 4.830 4.740 -0.000 0.000 0.260 296 N C -1.977 173.514 175.510 -0.033 0.000 1.215 296 N CA -1.049 51.978 53.050 -0.038 0.000 0.923 296 N CB 1.549 40.012 38.487 -0.040 0.000 1.092 296 N HN 0.469 nan 8.380 nan 0.000 0.448 297 P HA -0.166 nan 4.420 nan 0.000 0.214 297 P C 0.980 178.284 177.300 0.006 0.000 1.169 297 P CA 1.507 64.590 63.100 -0.028 0.000 0.908 297 P CB 0.132 31.801 31.700 -0.051 0.000 0.791 298 N N -0.381 118.313 118.700 -0.011 0.000 2.069 298 N HA -0.239 4.501 4.740 -0.000 0.000 0.196 298 N C 1.724 177.261 175.510 0.045 0.000 1.024 298 N CA 1.909 54.966 53.050 0.011 0.000 0.869 298 N CB -0.822 37.651 38.487 -0.023 0.000 1.035 298 N HN 0.113 nan 8.380 nan 0.000 0.434 299 A N 1.495 124.320 122.820 0.009 0.000 1.865 299 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 299 A C 2.520 180.105 177.584 0.002 0.000 1.191 299 A CA 2.239 54.274 52.037 -0.003 0.000 0.623 299 A CB -1.069 17.919 19.000 -0.020 0.000 0.826 299 A HN 0.360 nan 8.150 nan 0.000 0.444 300 A N -1.408 121.415 122.820 0.005 0.000 1.903 300 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 300 A C 2.184 179.770 177.584 0.002 0.000 1.191 300 A CA 2.083 54.117 52.037 -0.004 0.000 0.638 300 A CB -1.046 17.954 19.000 -0.000 0.000 0.823 300 A HN 0.839 nan 8.150 nan 0.000 0.451 301 Y N 0.348 120.612 120.300 -0.061 0.000 2.128 301 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 301 Y C 2.059 177.915 175.900 -0.073 0.000 1.154 301 Y CA 1.945 60.008 58.100 -0.063 0.000 1.149 301 Y CB -0.362 38.063 38.460 -0.059 0.000 0.976 301 Y HN 0.232 nan 8.280 nan 0.000 0.505 302 L N -0.551 120.677 121.223 0.008 0.000 2.081 302 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 302 L C 2.356 179.109 176.870 -0.195 0.000 1.080 302 L CA 1.637 56.418 54.840 -0.097 0.000 0.754 302 L CB -0.590 41.449 42.059 -0.033 0.000 0.893 302 L HN 0.302 nan 8.230 nan 0.000 0.433 303 I N -0.322 120.161 120.570 -0.145 0.000 2.202 303 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 303 I C 2.331 178.340 176.117 -0.180 0.000 1.091 303 I CA 1.364 62.586 61.300 -0.130 0.000 1.368 303 I CB -0.156 37.789 38.000 -0.092 0.000 1.058 303 I HN 0.100 nan 8.210 nan 0.000 0.410 304 I N -0.128 120.297 120.570 -0.242 0.000 2.248 304 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 304 I C 2.691 178.607 176.117 -0.333 0.000 1.107 304 I CA 1.314 62.448 61.300 -0.277 0.000 1.373 304 I CB -0.487 37.323 38.000 -0.317 0.000 1.055 304 I HN 0.227 nan 8.210 nan 0.000 0.418 305 R N 0.866 121.088 120.500 -0.464 0.000 2.073 305 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 305 R C 2.369 178.537 176.300 -0.221 0.000 1.120 305 R CA 1.375 57.240 56.100 -0.391 0.000 0.967 305 R CB -0.403 29.622 30.300 -0.458 0.000 0.862 305 R HN 0.415 nan 8.270 nan 0.000 0.436 306 G N 0.791 109.472 108.800 -0.198 0.000 2.421 306 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 306 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 306 G C 1.428 176.345 174.900 0.029 0.000 1.171 306 G CA 0.603 45.680 45.100 -0.038 0.000 0.775 306 G HN 0.224 nan 8.290 nan 0.000 0.543 307 M N 0.333 119.909 119.600 -0.041 0.000 2.446 307 M HA 0.006 4.486 4.480 -0.000 0.000 0.263 307 M C 2.228 178.509 176.300 -0.030 0.000 1.066 307 M CA 0.709 55.988 55.300 -0.036 0.000 1.087 307 M CB -0.128 32.420 32.600 -0.087 0.000 1.406 307 M HN 0.025 nan 8.290 nan 0.000 0.459 308 K N 0.222 120.591 120.400 -0.050 0.000 2.281 308 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 308 K C 1.503 178.153 176.600 0.084 0.000 1.046 308 K CA 1.581 57.846 56.287 -0.036 0.000 0.938 308 K CB -0.503 31.957 32.500 -0.065 0.000 0.737 308 K HN 0.462 nan 8.250 nan 0.000 0.458 309 T N -2.084 112.545 114.554 0.124 0.000 3.415 309 T HA 0.168 4.518 4.350 -0.000 0.000 0.282 309 T C 1.122 175.948 174.700 0.209 0.000 1.007 309 T CA -0.458 61.753 62.100 0.185 0.000 0.958 309 T CB 0.029 68.958 68.868 0.103 0.000 1.171 309 T HN -0.118 nan 8.240 nan 0.000 0.500 310 L N 2.889 124.254 121.223 0.236 0.000 1.955 310 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 310 L C 2.715 179.723 176.870 0.230 0.000 1.072 310 L CA 2.487 57.429 54.840 0.171 0.000 0.755 310 L CB -0.884 41.214 42.059 0.064 0.000 0.888 310 L HN 0.661 nan 8.230 nan 0.000 0.432 311 H N -0.136 118.923 119.070 -0.018 0.000 2.265 311 H HA -0.235 4.321 4.556 -0.000 0.000 0.293 311 H C 2.250 177.575 175.328 -0.006 0.000 1.089 311 H CA 2.300 58.336 56.048 -0.021 0.000 1.244 311 H CB -1.633 28.117 29.762 -0.021 0.000 1.355 311 H HN 0.405 nan 8.280 nan 0.000 0.485 312 L N 0.249 121.213 121.223 -0.431 0.000 2.051 312 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 312 L C 3.030 179.847 176.870 -0.088 0.000 1.076 312 L CA 2.159 56.812 54.840 -0.311 0.000 0.758 312 L CB -0.644 41.213 42.059 -0.336 0.000 0.890 312 L HN 0.261 nan 8.230 nan 0.000 0.433 313 R N -0.548 119.941 120.500 -0.017 0.000 2.062 313 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 313 R C 2.310 178.648 176.300 0.062 0.000 1.128 313 R CA 1.091 57.213 56.100 0.037 0.000 0.960 313 R CB -0.424 29.913 30.300 0.061 0.000 0.855 313 R HN 0.166 nan 8.270 nan 0.000 0.432 314 V N 1.341 121.283 119.914 0.046 0.000 2.255 314 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 314 V C 2.368 178.468 176.094 0.009 0.000 1.051 314 V CA 1.831 64.133 62.300 0.003 0.000 1.018 314 V CB -0.685 31.102 31.823 -0.060 0.000 0.641 314 V HN 0.375 nan 8.190 nan 0.000 0.445 315 Q N -0.472 119.328 119.800 -0.001 0.000 2.028 315 Q HA -0.411 3.929 4.340 -0.000 0.000 0.213 315 Q C 2.418 178.422 176.000 0.007 0.000 1.017 315 Q CA 2.864 58.663 55.803 -0.007 0.000 0.875 315 Q CB -0.289 28.435 28.738 -0.025 0.000 0.962 315 Q HN 0.726 nan 8.270 nan 0.000 0.413 316 Q N 0.234 120.043 119.800 0.015 0.000 2.061 316 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 316 Q C 1.887 177.929 176.000 0.069 0.000 0.984 316 Q CA 2.137 57.960 55.803 0.032 0.000 0.846 316 Q CB -0.061 28.703 28.738 0.043 0.000 0.902 316 Q HN 0.401 nan 8.270 nan 0.000 0.421 317 Q N -0.476 119.393 119.800 0.115 0.000 2.124 317 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 317 Q C 1.921 178.019 176.000 0.163 0.000 0.977 317 Q CA 1.121 57.039 55.803 0.191 0.000 0.850 317 Q CB -0.126 28.783 28.738 0.284 0.000 0.901 317 Q HN 0.436 nan 8.270 nan 0.000 0.429 318 N N 0.196 118.963 118.700 0.111 0.000 2.149 318 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 318 N C 1.646 177.220 175.510 0.106 0.000 1.019 318 N CA 1.286 54.412 53.050 0.126 0.000 0.857 318 N CB -0.092 38.426 38.487 0.051 0.000 0.997 318 N HN 0.080 nan 8.380 nan 0.000 0.426 319 S N -0.182 115.531 115.700 0.021 0.000 2.331 319 S HA -0.055 4.415 4.470 -0.000 0.000 0.208 319 S C 1.973 176.482 174.600 -0.151 0.000 1.032 319 S CA 1.397 59.558 58.200 -0.066 0.000 0.991 319 S CB -0.917 62.219 63.200 -0.108 0.000 0.980 319 S HN 0.306 nan 8.310 nan 0.000 0.433 320 T N 2.989 117.457 114.554 -0.143 0.000 2.616 320 T HA -0.336 4.014 4.350 -0.000 0.000 0.261 320 T C 1.937 176.394 174.700 -0.404 0.000 1.105 320 T CA 1.942 63.959 62.100 -0.139 0.000 1.159 320 T CB -1.017 67.870 68.868 0.031 0.000 0.856 320 T HN 0.501 nan 8.240 nan 0.000 0.449 321 A N 1.419 124.003 122.820 -0.393 0.000 1.842 321 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 321 A C 2.252 179.473 177.584 -0.605 0.000 1.206 321 A CA 2.131 53.843 52.037 -0.543 0.000 0.630 321 A CB -1.188 17.813 19.000 0.002 0.000 0.839 321 A HN 0.431 nan 8.150 nan 0.000 0.447 322 L N 0.072 121.053 121.223 -0.404 0.000 1.976 322 L HA -0.267 4.073 4.340 -0.000 0.000 0.223 322 L C 2.521 179.210 176.870 -0.302 0.000 1.081 322 L CA 2.616 57.252 54.840 -0.342 0.000 0.784 322 L CB -0.983 41.092 42.059 0.026 0.000 0.896 322 L HN 0.454 nan 8.230 nan 0.000 0.438 323 R N -1.446 118.897 120.500 -0.262 0.000 2.094 323 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 323 R C 2.159 178.385 176.300 -0.124 0.000 1.137 323 R CA 1.847 57.806 56.100 -0.235 0.000 0.943 323 R CB -0.592 29.414 30.300 -0.489 0.000 0.850 323 R HN 0.396 nan 8.270 nan 0.000 0.433 324 M N 0.091 119.607 119.600 -0.141 0.000 2.358 324 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 324 M C 2.223 178.387 176.300 -0.228 0.000 1.064 324 M CA 1.184 56.374 55.300 -0.184 0.000 1.093 324 M CB -0.953 31.301 32.600 -0.577 0.000 1.401 324 M HN 0.205 nan 8.290 nan 0.000 0.440 325 A N 0.028 122.670 122.820 -0.297 0.000 1.832 325 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 325 A C 2.052 179.549 177.584 -0.146 0.000 1.200 325 A CA 1.597 53.491 52.037 -0.238 0.000 0.610 325 A CB -0.722 18.031 19.000 -0.412 0.000 0.842 325 A HN 0.505 nan 8.150 nan 0.000 0.444 326 E N -0.187 119.930 120.200 -0.137 0.000 2.086 326 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 326 E C 1.933 178.491 176.600 -0.070 0.000 1.012 326 E CA 1.537 57.883 56.400 -0.090 0.000 0.812 326 E CB -0.423 29.227 29.700 -0.083 0.000 0.743 326 E HN 0.664 nan 8.360 nan 0.000 0.453 327 I N 0.831 121.364 120.570 -0.062 0.000 2.151 327 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 327 I C 2.467 178.556 176.117 -0.047 0.000 1.080 327 I CA 1.215 62.493 61.300 -0.037 0.000 1.339 327 I CB -0.365 37.625 38.000 -0.016 0.000 1.039 327 I HN 0.159 nan 8.210 nan 0.000 0.409 328 L N 0.339 121.495 121.223 -0.112 0.000 2.017 328 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 328 L C 2.623 179.440 176.870 -0.089 0.000 1.073 328 L CA 1.541 56.276 54.840 -0.175 0.000 0.745 328 L CB -0.587 41.260 42.059 -0.352 0.000 0.894 328 L HN 0.242 nan 8.230 nan 0.000 0.432 329 E N 0.350 120.509 120.200 -0.069 0.000 2.086 329 E HA -0.297 4.053 4.350 -0.000 0.000 0.200 329 E C 2.112 178.689 176.600 -0.038 0.000 1.012 329 E CA 1.651 58.024 56.400 -0.045 0.000 0.812 329 E CB -0.092 29.579 29.700 -0.049 0.000 0.743 329 E HN 0.451 nan 8.360 nan 0.000 0.453 330 A N 0.576 123.375 122.820 -0.035 0.000 2.015 330 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 330 A C 1.133 178.698 177.584 -0.031 0.000 1.163 330 A CA 0.659 52.673 52.037 -0.038 0.000 0.646 330 A CB -0.608 18.366 19.000 -0.042 0.000 0.806 330 A HN 0.434 nan 8.150 nan 0.000 0.448 331 H N 0.781 119.794 119.070 -0.095 0.000 2.928 331 H HA 0.070 4.626 4.556 -0.000 0.000 0.338 331 H C -1.401 173.878 175.328 -0.083 0.000 1.047 331 H CA -0.886 55.104 56.048 -0.096 0.000 1.435 331 H CB 1.204 30.886 29.762 -0.133 0.000 1.428 331 H HN 0.143 nan 8.280 nan 0.000 0.590 332 P HA -0.090 nan 4.420 nan 0.000 0.217 332 P C 0.861 178.217 177.300 0.093 0.000 1.151 332 P CA 1.222 64.303 63.100 -0.031 0.000 0.828 332 P CB 0.429 32.060 31.700 -0.116 0.000 0.788 333 K N -0.536 120.035 120.400 0.286 0.000 2.432 333 K HA 0.075 4.395 4.320 -0.000 0.000 0.196 333 K C 0.384 177.011 176.600 0.045 0.000 1.038 333 K CA 0.211 56.585 56.287 0.145 0.000 0.986 333 K CB -0.126 32.445 32.500 0.118 0.000 0.782 333 K HN -0.016 nan 8.250 nan 0.000 0.485 334 V N 1.867 121.816 119.914 0.057 0.000 2.339 334 V HA 0.115 4.235 4.120 -0.000 0.000 0.261 334 V C 1.145 177.272 176.094 0.055 0.000 1.058 334 V CA -0.226 62.075 62.300 0.002 0.000 0.897 334 V CB 0.981 32.751 31.823 -0.090 0.000 1.052 334 V HN 0.174 nan 8.190 nan 0.000 0.480 335 R N 3.138 123.694 120.500 0.092 0.000 2.083 335 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 335 R C 0.838 177.198 176.300 0.101 0.000 1.137 335 R CA 1.620 57.775 56.100 0.091 0.000 0.951 335 R CB 0.097 30.468 30.300 0.119 0.000 0.851 335 R HN 0.755 nan 8.270 nan 0.000 0.434 336 H N -1.711 117.388 119.070 0.049 0.000 3.046 336 H HA 0.462 5.018 4.556 -0.000 0.000 0.361 336 H C -1.825 173.501 175.328 -0.003 0.000 1.235 336 H CA -0.920 55.096 56.048 -0.053 0.000 1.146 336 H CB 1.872 31.547 29.762 -0.145 0.000 1.859 336 H HN -0.080 nan 8.280 nan 0.000 0.548 337 V N 4.328 124.500 119.914 0.431 0.000 2.686 337 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 337 V C -1.214 174.956 176.094 0.127 0.000 1.065 337 V CA -0.685 61.785 62.300 0.283 0.000 0.894 337 V CB 1.565 33.504 31.823 0.193 0.000 1.004 337 V HN 0.576 nan 8.190 nan 0.000 0.424 338 Y N 4.544 125.047 120.300 0.338 0.000 2.331 338 Y HA 0.752 5.302 4.550 -0.000 0.000 0.338 338 Y C -0.581 175.589 175.900 0.450 0.000 0.976 338 Y CA -0.822 57.481 58.100 0.339 0.000 1.137 338 Y CB 1.453 40.075 38.460 0.270 0.000 1.172 338 Y HN 0.644 nan 8.280 nan 0.000 0.478 339 Y N 4.987 125.529 120.300 0.404 0.000 2.337 339 Y HA 0.272 4.822 4.550 -0.000 0.000 0.318 339 Y C -2.529 173.281 175.900 -0.151 0.000 1.258 339 Y CA -2.464 55.716 58.100 0.132 0.000 1.132 339 Y CB 2.106 40.616 38.460 0.084 0.000 1.307 339 Y HN 0.265 nan 8.280 nan 0.000 0.428 340 P HA -0.075 nan 4.420 nan 0.000 0.219 340 P C 1.403 178.129 177.300 -0.957 0.000 1.146 340 P CA 2.316 64.872 63.100 -0.908 0.000 0.808 340 P CB 0.288 31.663 31.700 -0.542 0.000 0.779 341 G N -0.293 107.677 108.800 -1.384 0.000 2.422 341 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.218 341 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.218 341 G C 0.608 175.068 174.900 -0.735 0.000 1.146 341 G CA 0.206 44.446 45.100 -1.433 0.000 0.769 341 G HN 0.209 nan 8.290 nan 0.000 0.547 342 L N 0.442 121.476 121.223 -0.315 0.000 2.483 342 L HA 0.057 4.397 4.340 -0.000 0.000 0.275 342 L C 1.805 178.342 176.870 -0.555 0.000 1.220 342 L CA -0.246 54.422 54.840 -0.286 0.000 0.833 342 L CB 0.529 42.566 42.059 -0.037 0.000 1.102 342 L HN 0.225 nan 8.230 nan 0.000 0.490 343 Q N 0.646 120.215 119.800 -0.385 0.000 2.245 343 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 343 Q C 2.010 178.016 176.000 0.011 0.000 0.955 343 Q CA 1.347 57.038 55.803 -0.187 0.000 0.870 343 Q CB 0.125 28.852 28.738 -0.018 0.000 0.945 343 Q HN 0.856 nan 8.270 nan 0.000 0.461 344 S N 0.128 115.817 115.700 -0.018 0.000 2.447 344 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 344 S C 0.867 175.514 174.600 0.078 0.000 1.006 344 S CA 0.321 58.528 58.200 0.012 0.000 0.957 344 S CB -0.398 62.778 63.200 -0.040 0.000 0.773 344 S HN 0.378 nan 8.310 nan 0.000 0.507 345 H N 3.478 122.569 119.070 0.035 0.000 2.886 345 H HA 0.116 4.672 4.556 -0.000 0.000 0.329 345 H C -1.817 173.597 175.328 0.144 0.000 1.044 345 H CA -1.389 54.714 56.048 0.092 0.000 1.456 345 H CB 1.004 30.800 29.762 0.058 0.000 1.464 345 H HN -0.036 nan 8.280 nan 0.000 0.573 346 P HA -0.185 nan 4.420 nan 0.000 0.216 346 P C 0.420 177.898 177.300 0.296 0.000 1.157 346 P CA 1.604 64.740 63.100 0.061 0.000 0.880 346 P CB 0.287 31.940 31.700 -0.078 0.000 0.791 347 E N -2.060 118.399 120.200 0.432 0.000 2.496 347 E HA 0.014 4.364 4.350 -0.000 0.000 0.202 347 E C 1.027 177.724 176.600 0.162 0.000 1.021 347 E CA -0.205 56.334 56.400 0.231 0.000 1.015 347 E CB -0.871 28.903 29.700 0.125 0.000 1.102 347 E HN 0.388 nan 8.360 nan 0.000 0.452 348 H N 3.009 122.231 119.070 0.253 0.000 2.422 348 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 348 H C 1.979 177.365 175.328 0.096 0.000 1.098 348 H CA 2.469 58.576 56.048 0.098 0.000 1.315 348 H CB -0.101 29.725 29.762 0.107 0.000 1.382 348 H HN 0.390 nan 8.280 nan 0.000 0.523 349 H N -0.749 118.227 119.070 -0.155 0.000 2.423 349 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 349 H C 2.302 177.573 175.328 -0.096 0.000 1.075 349 H CA 1.384 57.305 56.048 -0.212 0.000 1.342 349 H CB -0.711 28.992 29.762 -0.098 0.000 1.395 349 H HN 0.464 nan 8.280 nan 0.000 0.530 350 I N 1.349 121.573 120.570 -0.576 0.000 2.235 350 I HA -0.114 4.056 4.170 -0.000 0.000 0.241 350 I C 3.063 179.108 176.117 -0.121 0.000 1.085 350 I CA 0.940 62.038 61.300 -0.337 0.000 1.378 350 I CB -0.500 37.291 38.000 -0.347 0.000 1.076 350 I HN 0.277 nan 8.210 nan 0.000 0.415 351 A N 0.807 123.596 122.820 -0.053 0.000 1.917 351 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 351 A C 2.366 180.055 177.584 0.174 0.000 1.182 351 A CA 1.920 54.016 52.037 0.099 0.000 0.633 351 A CB -0.631 18.487 19.000 0.196 0.000 0.819 351 A HN 0.313 nan 8.150 nan 0.000 0.448 352 K N -0.533 119.949 120.400 0.136 0.000 2.209 352 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 352 K C 2.146 178.766 176.600 0.033 0.000 1.048 352 K CA 1.600 57.963 56.287 0.126 0.000 0.940 352 K CB -0.082 32.382 32.500 -0.060 0.000 0.729 352 K HN 0.645 nan 8.250 nan 0.000 0.451 353 K N 0.764 121.157 120.400 -0.011 0.000 2.211 353 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 353 K C 1.673 178.257 176.600 -0.026 0.000 1.052 353 K CA 0.953 57.227 56.287 -0.020 0.000 0.973 353 K CB 0.229 32.712 32.500 -0.029 0.000 0.766 353 K HN 0.172 nan 8.250 nan 0.000 0.466 354 Q N -0.205 119.576 119.800 -0.031 0.000 2.217 354 Q HA 0.238 4.578 4.340 -0.000 0.000 0.217 354 Q C 0.348 176.314 176.000 -0.056 0.000 0.844 354 Q CA -0.262 55.518 55.803 -0.037 0.000 0.957 354 Q CB 0.411 29.129 28.738 -0.033 0.000 1.127 354 Q HN 0.159 nan 8.270 nan 0.000 0.503 355 M N 0.410 119.962 119.600 -0.081 0.000 2.852 355 M HA 0.359 4.839 4.480 -0.000 0.000 0.301 355 M C 0.202 176.362 176.300 -0.233 0.000 1.229 355 M CA -0.253 54.946 55.300 -0.169 0.000 0.832 355 M CB 2.284 34.739 32.600 -0.242 0.000 1.726 355 M HN 0.117 nan 8.290 nan 0.000 0.497 356 T N -3.236 111.128 114.554 -0.318 0.000 3.087 356 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 356 T C 0.160 174.600 174.700 -0.432 0.000 0.956 356 T CA 0.082 62.009 62.100 -0.288 0.000 0.894 356 T CB 0.301 69.072 68.868 -0.161 0.000 1.160 356 T HN 0.845 nan 8.240 nan 0.000 0.532 357 G N 0.134 108.552 108.800 -0.638 0.000 2.708 357 G HA2 0.576 4.536 3.960 -0.000 0.000 0.289 357 G HA3 0.576 4.536 3.960 -0.000 0.000 0.289 357 G C -1.289 173.042 174.900 -0.947 0.000 1.416 357 G CA -0.906 43.809 45.100 -0.642 0.000 0.829 357 G HN 0.095 nan 8.290 nan 0.000 0.480 358 F N 0.779 120.714 119.950 -0.026 0.000 2.810 358 F HA 0.536 5.063 4.527 -0.000 0.000 0.353 358 F C 1.213 176.983 175.800 -0.049 0.000 1.227 358 F CA -0.114 57.787 58.000 -0.165 0.000 1.210 358 F CB 0.818 39.535 39.000 -0.472 0.000 1.039 358 F HN 1.127 nan 8.300 nan 0.000 0.509 359 G N 0.725 109.598 108.800 0.120 0.000 2.750 359 G HA2 0.008 3.968 3.960 -0.000 0.000 0.228 359 G HA3 0.008 3.968 3.960 -0.000 0.000 0.228 359 G C 0.784 175.926 174.900 0.404 0.000 1.367 359 G CA -0.287 44.922 45.100 0.182 0.000 0.871 359 G HN 0.766 nan 8.290 nan 0.000 0.560 360 G N -0.765 108.367 108.800 0.553 0.000 3.596 360 G HA2 0.714 4.674 3.960 -0.000 0.000 0.274 360 G HA3 0.714 4.674 3.960 -0.000 0.000 0.274 360 G C 0.419 175.754 174.900 0.726 0.000 1.007 360 G CA 1.285 46.757 45.100 0.619 0.000 0.825 360 G HN 1.896 nan 8.290 nan 0.000 0.508 361 A N 0.328 123.556 122.820 0.681 0.000 2.301 361 A HA 0.772 5.092 4.320 -0.000 0.000 0.312 361 A C -0.912 177.010 177.584 0.565 0.000 1.182 361 A CA -0.405 51.950 52.037 0.530 0.000 0.826 361 A CB 1.685 20.935 19.000 0.416 0.000 1.134 361 A HN 0.374 nan 8.150 nan 0.000 0.501 362 V N 1.972 122.200 119.914 0.522 0.000 2.623 362 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 362 V C -0.035 176.339 176.094 0.467 0.000 1.054 362 V CA -0.482 62.153 62.300 0.560 0.000 0.882 362 V CB 2.004 34.216 31.823 0.648 0.000 1.002 362 V HN 0.907 nan 8.190 nan 0.000 0.424 363 S N 4.657 120.612 115.700 0.425 0.000 2.549 363 S HA 0.952 5.422 4.470 -0.000 0.000 0.297 363 S C -0.859 174.082 174.600 0.569 0.000 1.115 363 S CA -0.482 57.885 58.200 0.278 0.000 1.059 363 S CB 1.319 64.565 63.200 0.076 0.000 1.046 363 S HN 0.763 nan 8.310 nan 0.000 0.506 364 F N -0.743 119.434 119.950 0.378 0.000 2.669 364 F HA 0.502 5.029 4.527 -0.000 0.000 0.315 364 F C -1.023 174.951 175.800 0.291 0.000 1.109 364 F CA -1.047 57.174 58.000 0.369 0.000 1.028 364 F CB 0.780 39.925 39.000 0.241 0.000 1.287 364 F HN 0.399 nan 8.300 nan 0.000 0.452 365 E N 2.930 123.408 120.200 0.463 0.000 2.249 365 E HA 0.540 4.890 4.350 -0.000 0.000 0.280 365 E C -0.795 175.986 176.600 0.302 0.000 1.016 365 E CA -1.118 55.466 56.400 0.307 0.000 0.830 365 E CB 2.636 32.515 29.700 0.299 0.000 1.081 365 E HN 0.479 nan 8.360 nan 0.000 0.395 366 V N 1.925 121.966 119.914 0.211 0.000 2.743 366 V HA -0.002 4.118 4.120 -0.000 0.000 0.301 366 V C 0.236 176.383 176.094 0.089 0.000 1.057 366 V CA -0.503 61.874 62.300 0.128 0.000 1.006 366 V CB 1.463 33.320 31.823 0.057 0.000 1.024 366 V HN 0.686 nan 8.190 nan 0.000 0.473 367 D N 2.391 122.823 120.400 0.053 0.000 2.545 367 D HA 0.475 5.115 4.640 -0.000 0.000 0.227 367 D C 0.340 176.667 176.300 0.046 0.000 1.150 367 D CA 0.977 55.007 54.000 0.051 0.000 1.046 367 D CB -0.386 40.438 40.800 0.040 0.000 1.098 367 D HN 0.796 nan 8.370 nan 0.000 0.502 368 G N 1.634 110.469 108.800 0.058 0.000 2.510 368 G HA2 0.311 4.271 3.960 -0.000 0.000 0.277 368 G HA3 0.311 4.271 3.960 -0.000 0.000 0.277 368 G C -1.395 173.545 174.900 0.067 0.000 1.223 368 G CA -0.370 44.765 45.100 0.058 0.000 0.887 368 G HN 0.346 nan 8.290 nan 0.000 0.485 369 D N -1.119 119.323 120.400 0.070 0.000 2.727 369 D HA 0.367 5.007 4.640 -0.000 0.000 0.264 369 D C 1.427 177.777 176.300 0.083 0.000 1.101 369 D CA -0.747 53.298 54.000 0.075 0.000 1.122 369 D CB 0.801 41.642 40.800 0.068 0.000 1.390 369 D HN 0.359 nan 8.370 nan 0.000 0.606 370 L N -0.220 121.058 121.223 0.091 0.000 1.980 370 L HA -0.219 4.121 4.340 -0.000 0.000 0.232 370 L C 2.254 179.164 176.870 0.068 0.000 1.092 370 L CA 1.738 56.634 54.840 0.093 0.000 0.808 370 L CB -0.898 41.237 42.059 0.128 0.000 0.908 370 L HN 0.461 nan 8.230 nan 0.000 0.442 371 L N -0.382 120.879 121.223 0.064 0.000 2.081 371 L HA -0.241 4.098 4.340 -0.000 0.000 0.212 371 L C 2.580 179.485 176.870 0.059 0.000 1.080 371 L CA 2.130 56.999 54.840 0.049 0.000 0.754 371 L CB -1.676 40.412 42.059 0.048 0.000 0.893 371 L HN 0.424 nan 8.230 nan 0.000 0.433 372 T N -1.027 113.569 114.554 0.070 0.000 2.701 372 T HA -0.143 4.207 4.350 -0.000 0.000 0.263 372 T C 1.856 176.627 174.700 0.118 0.000 1.040 372 T CA 1.860 64.009 62.100 0.083 0.000 1.147 372 T CB -0.186 68.725 68.868 0.073 0.000 0.865 372 T HN 0.329 nan 8.240 nan 0.000 0.426 373 T N 2.244 116.871 114.554 0.121 0.000 2.699 373 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 373 T C 2.312 177.126 174.700 0.190 0.000 1.036 373 T CA 1.304 63.509 62.100 0.176 0.000 1.147 373 T CB -0.662 68.288 68.868 0.137 0.000 0.862 373 T HN 0.431 nan 8.240 nan 0.000 0.446 374 A N 1.755 124.634 122.820 0.098 0.000 1.859 374 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 374 A C 2.202 179.821 177.584 0.059 0.000 1.198 374 A CA 2.325 54.388 52.037 0.043 0.000 0.629 374 A CB -0.785 18.215 19.000 -0.000 0.000 0.830 374 A HN 0.510 nan 8.150 nan 0.000 0.446 375 K N -1.613 118.835 120.400 0.080 0.000 2.107 375 K HA -0.251 4.069 4.320 -0.000 0.000 0.211 375 K C 1.746 178.426 176.600 0.133 0.000 1.049 375 K CA 2.052 58.390 56.287 0.085 0.000 0.927 375 K CB -0.389 32.166 32.500 0.093 0.000 0.714 375 K HN 0.444 nan 8.250 nan 0.000 0.452 376 F N 1.490 121.459 119.950 0.032 0.000 1.997 376 F HA -0.252 4.275 4.527 -0.000 0.000 0.296 376 F C 2.098 177.924 175.800 0.043 0.000 1.160 376 F CA 1.995 60.025 58.000 0.049 0.000 1.176 376 F CB -1.217 37.834 39.000 0.084 0.000 0.964 376 F HN -0.043 nan 8.300 nan 0.000 0.484 377 V N -0.267 119.432 119.914 -0.358 0.000 2.370 377 V HA -0.326 3.794 4.120 -0.000 0.000 0.252 377 V C 1.993 177.916 176.094 -0.286 0.000 1.068 377 V CA 2.572 64.591 62.300 -0.469 0.000 1.061 377 V CB -1.234 30.446 31.823 -0.239 0.000 0.656 377 V HN 0.399 nan 8.190 nan 0.000 0.455 378 D N 1.130 121.440 120.400 -0.151 0.000 2.178 378 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 378 D C 2.264 178.505 176.300 -0.099 0.000 0.980 378 D CA 1.868 55.806 54.000 -0.103 0.000 0.842 378 D CB -0.416 40.353 40.800 -0.051 0.000 0.948 378 D HN 0.660 nan 8.370 nan 0.000 0.472 379 A N 0.294 123.059 122.820 -0.092 0.000 1.968 379 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 379 A C 1.157 178.686 177.584 -0.092 0.000 1.169 379 A CA 0.208 52.212 52.037 -0.055 0.000 0.638 379 A CB -0.558 18.454 19.000 0.020 0.000 0.812 379 A HN 0.194 nan 8.150 nan 0.000 0.446 380 L N 0.128 121.241 121.223 -0.183 0.000 2.543 380 L HA -0.029 4.311 4.340 -0.000 0.000 0.285 380 L C 1.323 178.116 176.870 -0.128 0.000 1.236 380 L CA 0.038 54.780 54.840 -0.162 0.000 0.871 380 L CB 0.319 42.229 42.059 -0.249 0.000 1.121 380 L HN 0.277 nan 8.230 nan 0.000 0.501 381 K N 2.737 123.079 120.400 -0.097 0.000 2.399 381 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 381 K C 1.542 178.054 176.600 -0.147 0.000 1.117 381 K CA 0.474 56.697 56.287 -0.107 0.000 0.965 381 K CB 0.573 33.032 32.500 -0.069 0.000 0.983 381 K HN 0.522 nan 8.250 nan 0.000 0.531 382 I N 2.334 122.832 120.570 -0.120 0.000 2.385 382 I HA -0.022 4.148 4.170 -0.000 0.000 0.244 382 I C -1.461 174.510 176.117 -0.244 0.000 1.089 382 I CA -0.188 61.027 61.300 -0.141 0.000 1.410 382 I CB -0.791 37.193 38.000 -0.028 0.000 1.117 382 I HN -0.003 nan 8.210 nan 0.000 0.429 383 P HA -0.006 nan 4.420 nan 0.000 0.272 383 P C -1.366 175.736 177.300 -0.330 0.000 1.230 383 P CA 0.360 63.296 63.100 -0.273 0.000 0.788 383 P CB 0.345 31.788 31.700 -0.428 0.000 0.949 384 Y N 0.081 120.278 120.300 -0.171 0.000 2.334 384 Y HA 0.333 4.883 4.550 -0.000 0.000 0.328 384 Y C 1.037 176.831 175.900 -0.176 0.000 1.130 384 Y CA -0.402 57.613 58.100 -0.142 0.000 1.163 384 Y CB 0.782 39.177 38.460 -0.109 0.000 1.207 384 Y HN 0.133 nan 8.280 nan 0.000 0.471 385 I N 3.798 124.371 120.570 0.005 0.000 2.308 385 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 385 I C 0.047 176.143 176.117 -0.035 0.000 1.078 385 I CA 0.196 61.457 61.300 -0.066 0.000 1.292 385 I CB -0.288 37.663 38.000 -0.082 0.000 1.423 385 I HN 0.720 nan 8.210 nan 0.000 0.493 386 A N 7.703 130.492 122.820 -0.051 0.000 2.515 386 A HA 0.740 5.060 4.320 -0.000 0.000 0.292 386 A C -2.896 174.661 177.584 -0.044 0.000 1.065 386 A CA -0.994 51.014 52.037 -0.048 0.000 0.641 386 A CB 0.949 19.915 19.000 -0.057 0.000 1.306 386 A HN 0.350 nan 8.150 nan 0.000 0.441 387 P HA 0.514 nan 4.420 nan 0.000 0.318 387 P C 0.450 177.731 177.300 -0.031 0.000 1.309 387 P CA 0.894 63.986 63.100 -0.012 0.000 0.736 387 P CB 0.336 32.029 31.700 -0.011 0.000 1.440 388 S N -2.344 113.330 115.700 -0.042 0.000 3.795 388 S HA -0.021 4.449 4.470 -0.000 0.000 0.682 388 S C -0.780 173.795 174.600 -0.043 0.000 1.792 388 S CA 0.682 58.765 58.200 -0.194 0.000 1.892 388 S CB -1.446 61.605 63.200 -0.248 0.000 0.343 388 S HN 0.630 nan 8.310 nan 0.000 1.341 389 F N -2.459 117.329 119.950 -0.269 0.000 2.944 389 F HA 0.635 5.162 4.527 -0.000 0.000 0.324 389 F C 0.899 176.409 175.800 -0.483 0.000 1.151 389 F CA -0.044 57.782 58.000 -0.290 0.000 0.883 389 F CB 0.595 39.451 39.000 -0.239 0.000 1.341 389 F HN 1.830 nan 8.300 nan 0.000 0.456 390 G N -0.515 108.153 108.800 -0.219 0.000 2.195 390 G HA2 0.182 4.142 3.960 -0.000 0.000 0.246 390 G HA3 0.182 4.142 3.960 -0.000 0.000 0.246 390 G C 0.334 175.114 174.900 -0.200 0.000 0.984 390 G CA 0.035 44.766 45.100 -0.614 0.000 0.633 390 G HN 1.756 nan 8.290 nan 0.000 0.525 391 G N -1.348 107.370 108.800 -0.136 0.000 2.528 391 G HA2 0.446 4.406 3.960 -0.000 0.000 0.289 391 G HA3 0.446 4.406 3.960 -0.000 0.000 0.289 391 G C 1.314 176.195 174.900 -0.031 0.000 1.192 391 G CA 0.401 45.443 45.100 -0.097 0.000 0.921 391 G HN 0.644 nan 8.290 nan 0.000 0.512 392 C N -0.364 118.877 119.300 -0.098 0.000 2.403 392 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 392 C C 1.331 176.346 174.990 0.041 0.000 1.248 392 C CA 0.613 59.604 59.018 -0.044 0.000 1.762 392 C CB -0.976 26.690 27.740 -0.124 0.000 2.014 392 C HN 0.675 nan 8.230 nan 0.000 0.486 393 E N 1.109 121.336 120.200 0.046 0.000 2.338 393 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 393 E C 0.145 176.814 176.600 0.115 0.000 1.029 393 E CA 0.153 56.623 56.400 0.117 0.000 0.872 393 E CB 0.491 30.300 29.700 0.182 0.000 1.015 393 E HN 0.230 nan 8.360 nan 0.000 0.417 394 S N 1.883 117.652 115.700 0.116 0.000 2.592 394 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 394 S C 0.044 174.617 174.600 -0.045 0.000 1.326 394 S CA -0.348 57.892 58.200 0.066 0.000 1.024 394 S CB 0.248 63.523 63.200 0.124 0.000 0.921 394 S HN 0.309 nan 8.310 nan 0.000 0.527 395 I N 1.940 122.392 120.570 -0.196 0.000 2.686 395 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 395 I C -0.916 174.911 176.117 -0.484 0.000 1.114 395 I CA -0.902 60.261 61.300 -0.228 0.000 1.038 395 I CB 2.148 40.098 38.000 -0.084 0.000 1.238 395 I HN 0.327 nan 8.210 nan 0.000 0.420 396 V N 0.981 120.642 119.914 -0.421 0.000 3.040 396 V HA 0.856 4.976 4.120 -0.000 0.000 0.312 396 V C -1.346 174.609 176.094 -0.232 0.000 1.115 396 V CA -0.536 61.495 62.300 -0.449 0.000 0.998 396 V CB 2.240 33.740 31.823 -0.538 0.000 1.042 396 V HN 0.892 nan 8.190 nan 0.000 0.433 397 D N 1.032 121.323 120.400 -0.181 0.000 2.683 397 D HA 0.173 4.813 4.640 -0.000 0.000 0.246 397 D C -1.422 174.826 176.300 -0.087 0.000 1.238 397 D CA -0.511 53.423 54.000 -0.109 0.000 0.759 397 D CB 2.301 43.062 40.800 -0.064 0.000 1.349 397 D HN 0.601 nan 8.370 nan 0.000 0.426 398 Q N 1.259 121.025 119.800 -0.056 0.000 2.636 398 Q HA 0.298 4.638 4.340 -0.000 0.000 0.233 398 Q C -1.781 174.232 176.000 0.021 0.000 1.143 398 Q CA -1.994 53.792 55.803 -0.029 0.000 0.969 398 Q CB 1.287 30.010 28.738 -0.025 0.000 1.185 398 Q HN 0.175 nan 8.270 nan 0.000 0.546 399 P HA -0.372 nan 4.420 nan 0.000 0.226 399 P C 0.887 178.330 177.300 0.238 0.000 1.154 399 P CA 2.242 65.417 63.100 0.126 0.000 0.918 399 P CB 0.213 31.937 31.700 0.041 0.000 0.790 400 A N -1.435 121.482 122.820 0.162 0.000 1.903 400 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 400 A C 2.225 180.029 177.584 0.366 0.000 1.191 400 A CA 2.424 54.604 52.037 0.239 0.000 0.638 400 A CB -1.526 17.590 19.000 0.192 0.000 0.823 400 A HN 0.228 nan 8.150 nan 0.000 0.451 401 I N -2.732 117.963 120.570 0.207 0.000 2.512 401 I HA -0.063 4.107 4.170 -0.000 0.000 0.247 401 I C 2.428 178.602 176.117 0.095 0.000 1.094 401 I CA 0.959 62.317 61.300 0.097 0.000 1.427 401 I CB -0.326 37.521 38.000 -0.254 0.000 1.149 401 I HN 0.240 nan 8.210 nan 0.000 0.438 402 M N 0.980 120.608 119.600 0.048 0.000 2.143 402 M HA -0.208 4.272 4.480 -0.000 0.000 0.258 402 M C 1.338 177.676 176.300 0.063 0.000 1.071 402 M CA 1.791 57.113 55.300 0.036 0.000 1.088 402 M CB -0.573 32.042 32.600 0.025 0.000 1.360 402 M HN 0.226 nan 8.290 nan 0.000 0.404 403 S N -3.054 112.713 115.700 0.111 0.000 3.101 403 S HA 0.257 4.727 4.470 -0.000 0.000 0.252 403 S C -0.089 174.356 174.600 -0.259 0.000 0.920 403 S CA -0.529 57.646 58.200 -0.043 0.000 1.158 403 S CB -0.080 63.074 63.200 -0.077 0.000 1.125 403 S HN 0.487 nan 8.310 nan 0.000 0.608 404 Y N -1.220 119.165 120.300 0.141 0.000 2.858 404 Y HA 0.299 4.849 4.550 -0.000 0.000 0.270 404 Y C 1.018 177.030 175.900 0.188 0.000 1.063 404 Y CA -1.065 57.116 58.100 0.134 0.000 1.263 404 Y CB 0.141 38.670 38.460 0.115 0.000 1.378 404 Y HN 0.481 nan 8.280 nan 0.000 0.578 405 W N 3.096 124.466 121.300 0.117 0.000 2.468 405 W HA -0.167 4.493 4.660 -0.000 0.000 0.262 405 W C 1.146 177.699 176.519 0.058 0.000 1.241 405 W CA 1.993 59.385 57.345 0.078 0.000 1.232 405 W CB 0.233 29.722 29.460 0.048 0.000 1.124 405 W HN 0.350 nan 8.180 nan 0.000 0.597 406 D N 0.246 120.701 120.400 0.092 0.000 2.378 406 D HA -0.079 4.561 4.640 -0.000 0.000 0.227 406 D C 0.739 177.004 176.300 -0.057 0.000 1.012 406 D CA 0.596 54.591 54.000 -0.008 0.000 0.905 406 D CB -0.377 40.434 40.800 0.019 0.000 0.895 406 D HN 0.171 nan 8.370 nan 0.000 0.532 407 L N 0.612 121.806 121.223 -0.049 0.000 2.304 407 L HA 0.281 4.621 4.340 -0.000 0.000 0.268 407 L C 0.682 177.464 176.870 -0.146 0.000 1.010 407 L CA -1.090 53.725 54.840 -0.042 0.000 0.813 407 L CB 1.824 43.930 42.059 0.079 0.000 1.315 407 L HN -0.069 nan 8.230 nan 0.000 0.445 408 S N -0.853 114.784 115.700 -0.105 0.000 2.617 408 S HA 0.091 4.561 4.470 -0.000 0.000 0.269 408 S C 0.526 175.066 174.600 -0.100 0.000 1.292 408 S CA -0.532 57.588 58.200 -0.133 0.000 1.010 408 S CB 1.527 64.675 63.200 -0.088 0.000 0.944 408 S HN 0.679 nan 8.310 nan 0.000 0.536 409 Q N 1.744 121.481 119.800 -0.105 0.000 2.152 409 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 409 Q C 1.791 177.773 176.000 -0.030 0.000 0.985 409 Q CA 2.515 58.287 55.803 -0.052 0.000 0.863 409 Q CB -0.612 28.106 28.738 -0.034 0.000 0.904 409 Q HN 0.868 nan 8.270 nan 0.000 0.422 410 S N 0.111 115.789 115.700 -0.038 0.000 2.362 410 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 410 S C 1.479 176.054 174.600 -0.042 0.000 1.032 410 S CA 0.898 59.077 58.200 -0.036 0.000 0.973 410 S CB -0.418 62.761 63.200 -0.036 0.000 0.849 410 S HN 0.388 nan 8.310 nan 0.000 0.465 411 D N 1.368 121.747 120.400 -0.036 0.000 2.218 411 D HA -0.001 4.639 4.640 -0.000 0.000 0.204 411 D C 2.139 178.436 176.300 -0.005 0.000 0.976 411 D CA 0.666 54.652 54.000 -0.024 0.000 0.853 411 D CB -0.187 40.613 40.800 -0.000 0.000 0.939 411 D HN 0.344 nan 8.370 nan 0.000 0.481 412 R N 0.424 120.923 120.500 -0.001 0.000 2.062 412 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 412 R C 2.231 178.508 176.300 -0.039 0.000 1.136 412 R CA 1.147 57.245 56.100 -0.003 0.000 0.948 412 R CB -0.328 29.980 30.300 0.014 0.000 0.845 412 R HN 0.062 nan 8.270 nan 0.000 0.430 413 A N 1.311 124.112 122.820 -0.032 0.000 2.076 413 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 413 A C 1.897 179.435 177.584 -0.078 0.000 1.160 413 A CA 1.282 53.300 52.037 -0.033 0.000 0.653 413 A CB -0.374 18.611 19.000 -0.024 0.000 0.801 413 A HN 0.233 nan 8.150 nan 0.000 0.455 414 K N -2.153 118.167 120.400 -0.134 0.000 2.442 414 K HA -0.157 4.163 4.320 -0.000 0.000 0.200 414 K C -0.542 175.734 176.600 -0.540 0.000 1.045 414 K CA 1.046 57.142 56.287 -0.317 0.000 0.937 414 K CB -0.156 32.138 32.500 -0.343 0.000 0.757 414 K HN 0.582 nan 8.250 nan 0.000 0.474 415 Y N -0.814 119.471 120.300 -0.025 0.000 2.624 415 Y HA 0.217 4.767 4.550 -0.000 0.000 0.302 415 Y C 0.804 176.722 175.900 0.029 0.000 0.939 415 Y CA -0.357 57.738 58.100 -0.007 0.000 1.116 415 Y CB 0.932 39.378 38.460 -0.023 0.000 1.173 415 Y HN 0.137 nan 8.280 nan 0.000 0.631 416 G N 0.353 109.236 108.800 0.140 0.000 2.494 416 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.252 416 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.252 416 G C 0.421 175.454 174.900 0.222 0.000 1.025 416 G CA 0.486 45.671 45.100 0.143 0.000 0.638 416 G HN 0.290 nan 8.290 nan 0.000 0.544 417 I N 2.207 122.838 120.570 0.103 0.000 2.907 417 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 417 I C 0.930 177.058 176.117 0.018 0.000 1.189 417 I CA 0.810 62.086 61.300 -0.040 0.000 1.376 417 I CB -0.653 37.135 38.000 -0.354 0.000 1.420 417 I HN 0.163 nan 8.210 nan 0.000 0.544 418 M N 5.000 124.642 119.600 0.069 0.000 2.654 418 M HA 0.259 4.739 4.480 -0.000 0.000 0.310 418 M C 0.966 177.316 176.300 0.084 0.000 1.211 418 M CA -0.604 54.743 55.300 0.079 0.000 0.947 418 M CB 1.222 33.883 32.600 0.102 0.000 1.647 418 M HN 0.300 nan 8.290 nan 0.000 0.481 419 D N 0.585 121.043 120.400 0.097 0.000 2.310 419 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 419 D C 1.209 177.567 176.300 0.095 0.000 0.965 419 D CA 1.119 55.186 54.000 0.112 0.000 0.879 419 D CB -0.133 40.742 40.800 0.126 0.000 0.921 419 D HN 0.620 nan 8.370 nan 0.000 0.510 420 N N 0.155 118.913 118.700 0.096 0.000 2.305 420 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 420 N C 0.480 176.038 175.510 0.080 0.000 1.019 420 N CA -0.286 52.824 53.050 0.101 0.000 0.869 420 N CB -0.044 38.514 38.487 0.119 0.000 1.000 420 N HN 0.004 nan 8.380 nan 0.000 0.431 421 L N 2.338 123.606 121.223 0.075 0.000 2.747 421 L HA -0.031 4.309 4.340 -0.000 0.000 0.286 421 L C -0.724 176.093 176.870 -0.088 0.000 1.216 421 L CA 0.515 55.366 54.840 0.018 0.000 0.930 421 L CB -0.080 41.987 42.059 0.013 0.000 1.216 421 L HN -0.098 nan 8.230 nan 0.000 0.486 422 V N 6.742 126.498 119.914 -0.263 0.000 2.735 422 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 422 V C 0.018 175.847 176.094 -0.441 0.000 1.061 422 V CA -0.874 61.196 62.300 -0.384 0.000 0.913 422 V CB 2.003 33.483 31.823 -0.571 0.000 1.005 422 V HN 0.741 nan 8.190 nan 0.000 0.428 423 R N 3.104 123.458 120.500 -0.243 0.000 2.337 423 R HA 0.428 4.768 4.340 -0.000 0.000 0.319 423 R C -1.958 174.303 176.300 -0.065 0.000 0.954 423 R CA -0.454 55.569 56.100 -0.129 0.000 0.840 423 R CB 1.163 31.402 30.300 -0.102 0.000 1.164 423 R HN 0.584 nan 8.270 nan 0.000 0.472 424 F N 2.282 122.178 119.950 -0.090 0.000 2.404 424 F HA 0.243 4.770 4.527 -0.000 0.000 0.354 424 F C 0.092 175.749 175.800 -0.238 0.000 1.122 424 F CA -0.324 57.560 58.000 -0.192 0.000 1.080 424 F CB 1.749 40.616 39.000 -0.222 0.000 1.131 424 F HN 0.293 nan 8.300 nan 0.000 0.471 425 S N 7.281 122.945 115.700 -0.060 0.000 2.512 425 S HA 0.406 4.876 4.470 -0.000 0.000 0.291 425 S C -0.567 174.151 174.600 0.196 0.000 1.151 425 S CA -0.539 57.743 58.200 0.137 0.000 1.120 425 S CB -0.737 62.542 63.200 0.131 0.000 1.029 425 S HN 0.383 nan 8.310 nan 0.000 0.485 426 F N 3.290 123.577 119.950 0.561 0.000 2.602 426 F HA 0.293 4.820 4.527 -0.000 0.000 0.385 426 F C 1.703 177.698 175.800 0.324 0.000 1.063 426 F CA 0.721 59.011 58.000 0.483 0.000 1.233 426 F CB 0.240 39.432 39.000 0.321 0.000 1.067 426 F HN 0.649 nan 8.300 nan 0.000 0.564 427 G N 1.646 110.690 108.800 0.406 0.000 3.107 427 G HA2 0.201 4.161 3.960 -0.000 0.000 0.155 427 G HA3 0.201 4.161 3.960 -0.000 0.000 0.155 427 G C 0.489 175.537 174.900 0.247 0.000 1.875 427 G CA 0.076 45.331 45.100 0.259 0.000 1.004 427 G HN 0.479 nan 8.290 nan 0.000 0.480 428 V N 0.085 120.104 119.914 0.175 0.000 3.392 428 V HA 0.199 4.319 4.120 -0.000 0.000 0.294 428 V C 0.122 176.290 176.094 0.124 0.000 1.561 428 V CA 0.031 62.414 62.300 0.139 0.000 1.056 428 V CB 0.381 32.253 31.823 0.081 0.000 0.882 428 V HN 0.513 nan 8.190 nan 0.000 0.440 429 E N 1.016 121.297 120.200 0.134 0.000 2.461 429 E HA 0.028 4.378 4.350 -0.000 0.000 0.263 429 E C -0.049 176.623 176.600 0.119 0.000 1.143 429 E CA 0.286 56.752 56.400 0.110 0.000 0.994 429 E CB 0.239 30.004 29.700 0.108 0.000 0.973 429 E HN 0.306 nan 8.360 nan 0.000 0.457 430 D N -0.005 120.452 120.400 0.094 0.000 2.488 430 D HA -0.059 4.581 4.640 -0.000 0.000 0.238 430 D C 0.229 176.607 176.300 0.129 0.000 1.138 430 D CA 0.141 54.205 54.000 0.107 0.000 0.873 430 D CB 0.334 41.180 40.800 0.075 0.000 1.183 430 D HN 0.357 nan 8.370 nan 0.000 0.458 431 F N 3.242 123.200 119.950 0.013 0.000 2.015 431 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 431 F C 1.845 177.642 175.800 -0.005 0.000 1.141 431 F CA 1.866 59.859 58.000 -0.012 0.000 1.192 431 F CB -0.307 38.667 39.000 -0.043 0.000 0.957 431 F HN 0.456 nan 8.300 nan 0.000 0.491 432 D N 0.420 120.791 120.400 -0.049 0.000 2.154 432 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 432 D C 1.992 178.190 176.300 -0.170 0.000 1.003 432 D CA 1.912 55.820 54.000 -0.153 0.000 0.849 432 D CB -0.806 40.000 40.800 0.010 0.000 0.942 432 D HN 0.386 nan 8.370 nan 0.000 0.446 433 D N 0.102 120.459 120.400 -0.073 0.000 2.133 433 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 433 D C 2.424 178.685 176.300 -0.066 0.000 0.997 433 D CA 0.511 54.484 54.000 -0.045 0.000 0.840 433 D CB -0.304 40.497 40.800 0.000 0.000 0.947 433 D HN 0.232 nan 8.370 nan 0.000 0.452 434 L N 0.583 121.752 121.223 -0.090 0.000 2.005 434 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 434 L C 2.561 179.338 176.870 -0.156 0.000 1.072 434 L CA 1.211 56.020 54.840 -0.053 0.000 0.744 434 L CB -0.409 41.663 42.059 0.021 0.000 0.895 434 L HN -0.025 nan 8.230 nan 0.000 0.433 435 K N 0.465 120.620 120.400 -0.408 0.000 2.020 435 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 435 K C 2.101 178.584 176.600 -0.195 0.000 1.050 435 K CA 1.818 57.854 56.287 -0.418 0.000 0.929 435 K CB -0.258 31.806 32.500 -0.727 0.000 0.714 435 K HN 0.272 nan 8.250 nan 0.000 0.443 436 A N 1.281 124.004 122.820 -0.161 0.000 1.917 436 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 436 A C 1.897 179.462 177.584 -0.032 0.000 1.182 436 A CA 2.281 54.274 52.037 -0.074 0.000 0.633 436 A CB -0.928 18.038 19.000 -0.058 0.000 0.819 436 A HN 0.649 nan 8.150 nan 0.000 0.448 437 D N -0.060 120.324 120.400 -0.027 0.000 2.077 437 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 437 D C 1.832 178.165 176.300 0.054 0.000 0.989 437 D CA 1.647 55.656 54.000 0.014 0.000 0.831 437 D CB -0.308 40.509 40.800 0.028 0.000 0.979 437 D HN 0.435 nan 8.370 nan 0.000 0.449 438 I N 0.314 120.924 120.570 0.066 0.000 2.145 438 I HA -0.321 3.849 4.170 -0.000 0.000 0.244 438 I C 2.556 178.752 176.117 0.132 0.000 1.075 438 I CA 0.868 62.255 61.300 0.145 0.000 1.332 438 I CB -0.463 37.562 38.000 0.042 0.000 1.033 438 I HN 0.177 nan 8.210 nan 0.000 0.410 439 L N 0.149 121.393 121.223 0.036 0.000 1.943 439 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 439 L C 2.799 179.717 176.870 0.080 0.000 1.074 439 L CA 1.744 56.610 54.840 0.042 0.000 0.759 439 L CB -1.030 41.046 42.059 0.029 0.000 0.888 439 L HN 0.409 nan 8.230 nan 0.000 0.433 440 Q N 0.502 120.340 119.800 0.064 0.000 2.182 440 Q HA -0.327 4.013 4.340 -0.000 0.000 0.213 440 Q C 1.988 178.050 176.000 0.103 0.000 1.000 440 Q CA 2.693 58.535 55.803 0.066 0.000 0.889 440 Q CB -0.177 28.585 28.738 0.041 0.000 0.932 440 Q HN 0.550 nan 8.270 nan 0.000 0.415 441 A N 0.907 123.823 122.820 0.159 0.000 1.841 441 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 441 A C 2.344 180.124 177.584 0.327 0.000 1.195 441 A CA 1.380 53.577 52.037 0.265 0.000 0.611 441 A CB -0.913 18.284 19.000 0.330 0.000 0.835 441 A HN 0.428 nan 8.150 nan 0.000 0.443 442 L N -0.387 120.981 121.223 0.242 0.000 2.263 442 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 442 L C 2.015 178.909 176.870 0.039 0.000 1.111 442 L CA 1.408 56.206 54.840 -0.070 0.000 0.773 442 L CB -0.491 41.294 42.059 -0.456 0.000 0.906 442 L HN 0.364 nan 8.230 nan 0.000 0.439 443 D N -0.807 119.651 120.400 0.097 0.000 2.178 443 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 443 D C 1.872 178.220 176.300 0.080 0.000 0.974 443 D CA 0.793 54.851 54.000 0.096 0.000 0.841 443 D CB 0.161 41.011 40.800 0.083 0.000 0.953 443 D HN 0.053 nan 8.370 nan 0.000 0.478 444 S N -0.600 115.156 115.700 0.093 0.000 2.803 444 S HA 0.209 4.679 4.470 -0.000 0.000 0.228 444 S C 0.457 175.106 174.600 0.082 0.000 0.953 444 S CA -0.057 58.191 58.200 0.082 0.000 0.983 444 S CB 0.009 63.261 63.200 0.086 0.000 0.784 444 S HN 0.166 nan 8.310 nan 0.000 0.498 445 I N 0.000 120.615 120.570 0.074 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.337 61.300 0.061 0.000 1.566 445 I CB 0.000 38.030 38.000 0.050 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494