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 3l1s_1_A DATA FIRST_RESID 25 DATA SEQUENCE SMKVSRDXXX SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK DATA SEQUENCE LCDSGELVAI KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSXXXXXX DATA SEQUENCE XVYLNLVLDY VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS DATA SEQUENCE FGICHRDIKP QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA DATA SEQUENCE PELIFGATDY TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG DATA SEQUENCE TPTREQIREM NXXXXXXXXX XXXXXPWTKV FRPRTPPEAI ALCSRLLEYT DATA SEQUENCE PTARLTPLEA CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA DATA SEQUENCE TILIPPHARI 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.599 174.600 -0.002 0.000 1.055 25 S CA 0.000 58.230 58.200 0.050 0.000 1.107 25 S CB 0.000 63.214 63.200 0.024 0.000 0.593 26 M N 2.392 121.977 119.600 -0.025 0.000 2.593 26 M HA 0.921 5.401 4.480 0.001 0.000 0.290 26 M C -1.232 175.012 176.300 -0.094 0.000 1.244 26 M CA -0.816 54.426 55.300 -0.096 0.000 0.857 26 M CB 1.563 34.102 32.600 -0.101 0.000 1.738 26 M HN 0.666 nan 8.290 nan 0.000 0.461 27 K N 1.360 121.679 120.400 -0.136 0.000 2.378 27 K HA 0.785 5.105 4.320 0.001 0.000 0.252 27 K C -1.721 174.794 176.600 -0.141 0.000 0.931 27 K CA -0.797 55.421 56.287 -0.116 0.000 0.794 27 K CB 2.010 34.446 32.500 -0.106 0.000 1.181 27 K HN 0.663 nan 8.250 nan 0.000 0.425 28 V N 1.334 121.182 119.914 -0.109 0.000 2.483 28 V HA 0.894 5.014 4.120 0.001 0.000 0.295 28 V C 0.215 176.254 176.094 -0.092 0.000 1.035 28 V CA 0.520 62.752 62.300 -0.113 0.000 0.896 28 V CB 1.121 32.889 31.823 -0.092 0.000 0.986 28 V HN 1.443 nan 8.190 nan 0.000 0.447 29 S N 4.316 119.957 115.700 -0.098 0.000 2.685 29 S HA 0.991 5.461 4.470 0.001 0.000 0.282 29 S C -0.280 174.278 174.600 -0.071 0.000 1.159 29 S CA -0.388 57.766 58.200 -0.077 0.000 0.833 29 S CB 1.636 nan 63.200 nan 0.000 1.151 29 S HN 1.265 nan 8.310 nan 0.000 0.485 30 R N 0.566 121.033 120.500 -0.055 0.000 2.468 30 R HA 0.767 5.107 4.340 0.001 0.000 0.302 30 R C -0.184 176.093 176.300 -0.039 0.000 1.041 30 R CA 0.214 56.287 56.100 -0.045 0.000 0.899 30 R CB -0.784 29.495 30.300 -0.036 0.000 1.167 30 R HN 1.535 nan 8.270 nan 0.000 0.483 36 K N 2.733 123.115 120.400 -0.030 0.000 2.339 36 K HA 0.578 4.898 4.320 0.001 0.000 0.286 36 K C -0.870 175.688 176.600 -0.070 0.000 1.050 36 K CA -0.180 56.079 56.287 -0.047 0.000 0.956 36 K CB 0.419 32.897 32.500 -0.038 0.000 0.990 36 K HN 0.468 nan 8.250 nan 0.000 0.475 37 V N 3.827 123.678 119.914 -0.105 0.000 2.495 37 V HA 0.248 4.369 4.120 0.001 0.000 0.298 37 V C -0.378 175.564 176.094 -0.255 0.000 1.031 37 V CA -0.791 61.410 62.300 -0.164 0.000 0.871 37 V CB 1.961 33.705 31.823 -0.133 0.000 0.988 37 V HN 0.825 nan 8.190 nan 0.000 0.432 38 T N 3.163 117.441 114.554 -0.460 0.000 2.771 38 T HA 0.467 4.817 4.350 0.001 0.000 0.281 38 T C -0.055 174.253 174.700 -0.653 0.000 0.982 38 T CA -0.303 61.436 62.100 -0.603 0.000 0.978 38 T CB 1.146 69.520 68.868 -0.823 0.000 0.930 38 T HN 0.696 nan 8.240 nan 0.000 0.447 39 T N 3.306 117.608 114.554 -0.419 0.000 2.770 39 T HA 0.624 4.974 4.350 0.001 0.000 0.283 39 T C -0.250 174.243 174.700 -0.346 0.000 0.988 39 T CA -0.540 61.352 62.100 -0.347 0.000 0.957 39 T CB 1.080 69.810 68.868 -0.231 0.000 0.930 39 T HN 0.325 nan 8.240 nan 0.000 0.443 40 V N 2.877 122.549 119.914 -0.404 0.000 3.001 40 V HA 0.553 4.673 4.120 0.001 0.000 0.314 40 V C -0.407 175.465 176.094 -0.369 0.000 1.099 40 V CA -0.925 61.094 62.300 -0.470 0.000 0.989 40 V CB 2.452 33.706 31.823 -0.948 0.000 1.040 40 V HN 0.661 nan 8.190 nan 0.000 0.434 41 V N 2.576 122.319 119.914 -0.284 0.000 2.328 41 V HA 0.772 4.892 4.120 0.001 0.000 0.278 41 V C 0.340 176.310 176.094 -0.206 0.000 1.021 41 V CA -0.220 61.954 62.300 -0.209 0.000 0.838 41 V CB 0.979 32.729 31.823 -0.121 0.000 0.999 41 V HN 1.020 nan 8.190 nan 0.000 0.447 42 A N 3.732 126.399 122.820 -0.255 0.000 2.356 42 A HA 0.840 5.161 4.320 0.001 0.000 0.323 42 A C 0.097 177.582 177.584 -0.164 0.000 1.119 42 A CA -0.569 51.353 52.037 -0.191 0.000 0.790 42 A CB 1.322 20.198 19.000 -0.206 0.000 1.273 42 A HN 0.631 nan 8.150 nan 0.000 0.452 43 T N 3.568 117.950 114.554 -0.286 0.000 2.771 43 T HA 0.479 4.830 4.350 0.001 0.000 0.291 43 T C -2.591 172.090 174.700 -0.030 0.000 0.954 43 T CA -0.780 61.137 62.100 -0.305 0.000 1.045 43 T CB 0.822 69.216 68.868 -0.790 0.000 0.917 43 T HN 0.399 nan 8.240 nan 0.000 0.484 44 P HA 0.099 nan 4.420 nan 0.000 0.265 44 P C 1.199 178.589 177.300 0.149 0.000 1.193 44 P CA 0.018 63.211 63.100 0.154 0.000 0.765 44 P CB 0.387 32.144 31.700 0.096 0.000 0.823 45 G N 2.849 111.704 108.800 0.091 0.000 2.442 45 G HA2 -0.163 3.798 3.960 0.001 0.000 0.219 45 G HA3 -0.163 3.798 3.960 0.001 0.000 0.219 45 G C 0.142 175.096 174.900 0.090 0.000 1.141 45 G CA 0.573 45.763 45.100 0.149 0.000 0.763 45 G HN 0.668 nan 8.290 nan 0.000 0.554 46 Q N -1.448 118.371 119.800 0.033 0.000 2.423 46 Q HA 0.568 4.909 4.340 0.001 0.000 0.278 46 Q C 0.047 176.064 176.000 0.029 0.000 1.097 46 Q CA -0.593 55.224 55.803 0.022 0.000 0.809 46 Q CB 2.304 31.036 28.738 -0.009 0.000 1.391 46 Q HN 0.647 nan 8.270 nan 0.000 0.428 47 G N 1.598 110.417 108.800 0.032 0.000 2.627 47 G HA2 -0.129 3.831 3.960 0.001 0.000 0.214 47 G HA3 -0.129 3.831 3.960 0.001 0.000 0.214 47 G C -2.502 172.427 174.900 0.048 0.000 1.331 47 G CA -0.610 44.510 45.100 0.034 0.000 0.891 47 G HN 0.699 nan 8.290 nan 0.000 0.539 48 P HA 0.354 nan 4.420 nan 0.000 0.271 48 P C -0.740 176.594 177.300 0.056 0.000 1.218 48 P CA -0.086 63.042 63.100 0.046 0.000 0.780 48 P CB 0.782 32.504 31.700 0.036 0.000 0.901 49 D N 1.918 122.354 120.400 0.060 0.000 2.398 49 D HA 0.179 4.820 4.640 0.001 0.000 0.250 49 D C 0.023 176.348 176.300 0.042 0.000 1.287 49 D CA 0.180 54.217 54.000 0.061 0.000 0.992 49 D CB -0.566 40.277 40.800 0.072 0.000 1.071 49 D HN 0.411 nan 8.370 nan 0.000 0.514 50 R N 3.829 124.353 120.500 0.040 0.000 2.352 50 R HA 0.479 4.819 4.340 0.001 0.000 0.304 50 R C -2.667 173.648 176.300 0.025 0.000 1.104 50 R CA -1.597 54.522 56.100 0.031 0.000 0.991 50 R CB -0.041 30.280 30.300 0.035 0.000 1.140 50 R HN 0.333 nan 8.270 nan 0.000 0.540 51 P HA 0.019 nan 4.420 nan 0.000 0.265 51 P C -0.726 176.554 177.300 -0.033 0.000 1.187 51 P CA 0.200 63.284 63.100 -0.026 0.000 0.766 51 P CB 0.751 32.431 31.700 -0.034 0.000 0.820 52 Q N 1.507 121.262 119.800 -0.075 0.000 2.353 52 Q HA 0.302 4.642 4.340 0.001 0.000 0.268 52 Q C -0.487 175.390 176.000 -0.205 0.000 1.045 52 Q CA -0.707 55.027 55.803 -0.114 0.000 0.811 52 Q CB 2.452 31.115 28.738 -0.124 0.000 1.305 52 Q HN 0.457 nan 8.270 nan 0.000 0.447 53 E N 1.584 121.684 120.200 -0.166 0.000 2.223 53 E HA 0.292 4.642 4.350 0.001 0.000 0.282 53 E C -1.065 175.397 176.600 -0.230 0.000 1.046 53 E CA -0.236 56.050 56.400 -0.189 0.000 0.857 53 E CB 1.073 30.694 29.700 -0.133 0.000 1.055 53 E HN 0.208 nan 8.360 nan 0.000 0.409 54 V N 3.214 122.952 119.914 -0.293 0.000 2.487 54 V HA 0.278 4.399 4.120 0.001 0.000 0.298 54 V C -0.305 175.672 176.094 -0.195 0.000 1.028 54 V CA -0.665 61.477 62.300 -0.263 0.000 0.860 54 V CB 1.944 33.525 31.823 -0.403 0.000 0.991 54 V HN 0.543 nan 8.190 nan 0.000 0.427 55 S N 4.405 120.031 115.700 -0.123 0.000 2.478 55 S HA 0.811 5.281 4.470 0.001 0.000 0.312 55 S C -1.083 173.489 174.600 -0.048 0.000 1.094 55 S CA -0.526 57.573 58.200 -0.169 0.000 1.081 55 S CB 1.024 64.139 63.200 -0.141 0.000 1.007 55 S HN 0.726 nan 8.310 nan 0.000 0.475 56 Y N -0.131 120.118 120.300 -0.085 0.000 2.609 56 Y HA 0.892 5.443 4.550 0.001 0.000 0.342 56 Y C -0.110 175.760 175.900 -0.050 0.000 1.058 56 Y CA -1.070 56.999 58.100 -0.051 0.000 1.055 56 Y CB 0.813 39.255 38.460 -0.030 0.000 1.292 56 Y HN 0.588 nan 8.280 nan 0.000 0.476 57 T N -2.691 111.974 114.554 0.185 0.000 2.696 57 T HA 0.384 4.735 4.350 0.001 0.000 0.291 57 T C -1.083 173.685 174.700 0.114 0.000 1.095 57 T CA -0.602 61.553 62.100 0.092 0.000 1.026 57 T CB 1.150 70.029 68.868 0.018 0.000 1.390 57 T HN 0.706 nan 8.240 nan 0.000 0.513 58 D N 0.755 121.192 120.400 0.062 0.000 2.708 58 D HA -0.139 4.501 4.640 0.001 0.000 0.236 58 D C 0.386 176.719 176.300 0.055 0.000 1.146 58 D CA 1.540 55.566 54.000 0.043 0.000 0.662 58 D CB -1.883 38.929 40.800 0.020 0.000 1.059 58 D HN 1.055 nan 8.370 nan 0.000 0.428 59 T N -1.377 113.228 114.554 0.087 0.000 2.907 59 T HA 0.442 4.792 4.350 0.001 0.000 0.298 59 T C 0.274 175.048 174.700 0.124 0.000 1.017 59 T CA -0.390 61.769 62.100 0.099 0.000 1.118 59 T CB 2.220 71.137 68.868 0.081 0.000 0.948 59 T HN 0.423 nan 8.240 nan 0.000 0.531 60 K N 1.341 121.842 120.400 0.168 0.000 2.546 60 K HA 0.506 4.826 4.320 0.001 0.000 0.264 60 K C -1.543 175.159 176.600 0.170 0.000 0.937 60 K CA -1.123 55.258 56.287 0.156 0.000 0.833 60 K CB 1.770 34.313 32.500 0.072 0.000 1.378 60 K HN 0.393 nan 8.250 nan 0.000 0.432 61 V N 3.986 123.950 119.914 0.084 0.000 2.521 61 V HA 0.061 4.182 4.120 0.001 0.000 0.286 61 V C 1.314 177.382 176.094 -0.043 0.000 1.034 61 V CA 0.005 62.243 62.300 -0.104 0.000 1.045 61 V CB 0.317 32.053 31.823 -0.146 0.000 0.974 61 V HN 0.851 nan 8.190 nan 0.000 0.480 62 I N 1.584 122.124 120.570 -0.049 0.000 4.288 62 I HA 0.697 4.867 4.170 0.001 0.000 0.331 62 I C 0.711 176.838 176.117 0.017 0.000 1.322 62 I CA 0.189 61.504 61.300 0.026 0.000 1.149 62 I CB 0.797 38.860 38.000 0.105 0.000 1.112 62 I HN 0.633 nan 8.210 nan 0.000 0.403 63 G N 0.759 109.542 108.800 -0.027 0.000 2.616 63 G HA2 0.338 4.298 3.960 0.001 0.000 0.294 63 G HA3 0.338 4.298 3.960 0.001 0.000 0.294 63 G C -2.333 172.542 174.900 -0.041 0.000 1.489 63 G CA -0.521 44.583 45.100 0.007 0.000 0.836 63 G HN 0.086 nan 8.290 nan 0.000 0.527 64 N N -1.003 117.658 118.700 -0.066 0.000 2.571 64 N HA 0.825 5.566 4.740 0.001 0.000 0.273 64 N C -0.242 175.082 175.510 -0.310 0.000 1.340 64 N CA 0.211 53.118 53.050 -0.239 0.000 0.789 64 N CB 2.693 41.065 38.487 -0.191 0.000 1.514 64 N HN 1.240 nan 8.380 nan 0.000 0.499 65 G N -0.917 107.509 108.800 -0.625 0.000 2.320 65 G HA2 0.080 4.040 3.960 0.001 0.000 0.296 65 G HA3 0.080 4.040 3.960 0.001 0.000 0.296 65 G C 0.371 174.940 174.900 -0.551 0.000 1.306 65 G CA 0.238 45.036 45.100 -0.503 0.000 0.836 65 G HN 0.479 nan 8.290 nan 0.000 0.517 66 S N -0.646 114.915 115.700 -0.232 0.000 2.399 66 S HA -0.081 4.390 4.470 0.001 0.000 0.231 66 S C 2.236 176.764 174.600 -0.120 0.000 1.022 66 S CA 2.246 60.369 58.200 -0.129 0.000 0.983 66 S CB -0.756 62.436 63.200 -0.013 0.000 0.803 66 S HN 1.252 nan 8.310 nan 0.000 0.480 67 F N 2.138 122.091 119.950 0.004 0.000 2.126 67 F HA 0.404 4.932 4.527 0.001 0.000 0.299 67 F C 1.382 177.204 175.800 0.038 0.000 1.096 67 F CA 0.298 58.307 58.000 0.015 0.000 1.255 67 F CB -1.143 37.861 39.000 0.006 0.000 0.997 67 F HN 0.582 nan 8.300 nan 0.000 0.479 68 G N -0.291 108.138 108.800 -0.618 0.000 2.347 68 G HA2 0.328 4.288 3.960 0.001 0.000 0.224 68 G HA3 0.328 4.288 3.960 0.001 0.000 0.224 68 G C -1.685 172.868 174.900 -0.578 0.000 1.318 68 G CA -0.422 44.504 45.100 -0.290 0.000 1.016 68 G HN 0.286 nan 8.290 nan 0.000 0.469 69 V N -0.173 119.670 119.914 -0.118 0.000 2.815 69 V HA 0.761 4.882 4.120 0.001 0.000 0.314 69 V C 0.028 176.125 176.094 0.006 0.000 1.064 69 V CA -0.792 61.407 62.300 -0.169 0.000 0.952 69 V CB 1.724 33.341 31.823 -0.343 0.000 1.020 69 V HN 0.874 nan 8.190 nan 0.000 0.439 70 V N 2.820 122.686 119.914 -0.080 0.000 2.448 70 V HA 0.526 4.647 4.120 0.001 0.000 0.295 70 V C -1.105 174.857 176.094 -0.219 0.000 1.025 70 V CA -0.667 61.626 62.300 -0.013 0.000 0.859 70 V CB 1.150 33.035 31.823 0.104 0.000 0.988 70 V HN 0.737 nan 8.190 nan 0.000 0.431 71 Y N 1.845 122.178 120.300 0.056 0.000 2.528 71 Y HA 0.563 5.113 4.550 0.001 0.000 0.335 71 Y C 0.277 176.180 175.900 0.004 0.000 1.093 71 Y CA -0.667 57.446 58.100 0.021 0.000 1.134 71 Y CB 1.628 40.081 38.460 -0.010 0.000 1.253 71 Y HN 0.508 nan 8.280 nan 0.000 0.478 72 Q N 1.926 121.806 119.800 0.134 0.000 2.322 72 Q HA 0.787 5.127 4.340 0.001 0.000 0.265 72 Q C -1.592 174.378 176.000 -0.050 0.000 0.985 72 Q CA -0.682 55.098 55.803 -0.038 0.000 0.849 72 Q CB 1.545 30.164 28.738 -0.198 0.000 1.274 72 Q HN 0.868 nan 8.270 nan 0.000 0.449 73 A N 3.981 126.745 122.820 -0.094 0.000 2.479 73 A HA 0.647 4.968 4.320 0.001 0.000 0.296 73 A C -1.519 176.039 177.584 -0.043 0.000 1.121 73 A CA -0.761 51.242 52.037 -0.057 0.000 0.743 73 A CB 1.852 20.745 19.000 -0.177 0.000 1.323 73 A HN 0.669 nan 8.150 nan 0.000 0.415 74 K N 1.682 122.100 120.400 0.030 0.000 2.323 74 K HA 0.552 4.873 4.320 0.001 0.000 0.259 74 K C -1.231 175.424 176.600 0.092 0.000 0.947 74 K CA -0.491 55.816 56.287 0.032 0.000 0.819 74 K CB 0.826 33.335 32.500 0.015 0.000 1.109 74 K HN 0.702 nan 8.250 nan 0.000 0.429 75 L N 4.930 126.203 121.223 0.084 0.000 2.477 75 L HA -0.006 4.335 4.340 0.001 0.000 0.272 75 L C 1.546 178.453 176.870 0.062 0.000 1.157 75 L CA -0.711 54.189 54.840 0.100 0.000 0.889 75 L CB 0.479 42.596 42.059 0.097 0.000 1.158 75 L HN 0.929 nan 8.230 nan 0.000 0.473 76 C N 2.198 121.527 119.300 0.047 0.000 2.376 76 C HA -0.264 4.197 4.460 0.001 0.000 0.275 76 C C 2.689 177.686 174.990 0.011 0.000 1.200 76 C CA 1.598 60.625 59.018 0.014 0.000 1.756 76 C CB -1.160 26.569 27.740 -0.017 0.000 2.050 76 C HN 1.043 nan 8.230 nan 0.000 0.460 77 D N 0.155 120.562 120.400 0.012 0.000 2.084 77 D HA -0.138 4.503 4.640 0.001 0.000 0.196 77 D C 2.048 178.360 176.300 0.019 0.000 0.985 77 D CA 1.879 55.886 54.000 0.011 0.000 0.826 77 D CB -0.674 40.131 40.800 0.009 0.000 0.978 77 D HN 0.691 nan 8.370 nan 0.000 0.456 78 S N -2.066 113.653 115.700 0.031 0.000 2.501 78 S HA 0.385 4.856 4.470 0.001 0.000 0.220 78 S C 2.311 176.929 174.600 0.030 0.000 0.997 78 S CA 1.142 59.361 58.200 0.032 0.000 0.919 78 S CB 0.407 63.632 63.200 0.042 0.000 0.778 78 S HN 1.662 nan 8.310 nan 0.000 0.523 79 G N 1.082 109.901 108.800 0.030 0.000 2.184 79 G HA2 -0.312 3.648 3.960 0.001 0.000 0.264 79 G HA3 -0.312 3.648 3.960 0.001 0.000 0.264 79 G C -0.143 174.774 174.900 0.030 0.000 0.975 79 G CA 0.378 45.494 45.100 0.026 0.000 0.642 79 G HN 0.638 nan 8.290 nan 0.000 0.536 80 E N 0.023 120.248 120.200 0.041 0.000 2.384 80 E HA 0.420 4.770 4.350 0.001 0.000 0.266 80 E C 0.781 177.407 176.600 0.045 0.000 1.012 80 E CA -0.403 56.027 56.400 0.050 0.000 0.901 80 E CB 0.257 29.994 29.700 0.062 0.000 0.967 80 E HN 0.383 nan 8.360 nan 0.000 0.435 81 L N 4.406 125.654 121.223 0.041 0.000 2.350 81 L HA 0.350 4.690 4.340 0.001 0.000 0.275 81 L C -0.041 176.871 176.870 0.070 0.000 1.099 81 L CA -0.593 54.242 54.840 -0.010 0.000 0.808 81 L CB 0.956 42.944 42.059 -0.117 0.000 1.149 81 L HN 0.354 nan 8.230 nan 0.000 0.442 82 V N -0.201 119.733 119.914 0.033 0.000 3.130 82 V HA 0.953 5.073 4.120 0.001 0.000 0.310 82 V C -0.491 175.662 176.094 0.098 0.000 1.158 82 V CA -0.861 61.500 62.300 0.103 0.000 1.029 82 V CB 1.772 33.643 31.823 0.079 0.000 1.057 82 V HN 0.797 nan 8.190 nan 0.000 0.436 83 A N 2.354 125.268 122.820 0.157 0.000 2.337 83 A HA 0.923 5.244 4.320 0.001 0.000 0.329 83 A C -0.637 177.006 177.584 0.098 0.000 1.146 83 A CA -0.749 51.385 52.037 0.162 0.000 0.800 83 A CB 0.906 20.032 19.000 0.210 0.000 1.220 83 A HN 0.927 nan 8.150 nan 0.000 0.472 84 I N 2.038 122.673 120.570 0.109 0.000 2.411 84 I HA 0.291 4.461 4.170 0.001 0.000 0.284 84 I C 0.028 176.249 176.117 0.172 0.000 1.012 84 I CA -0.388 60.968 61.300 0.092 0.000 1.119 84 I CB 1.687 39.687 38.000 -0.001 0.000 1.261 84 I HN 0.682 nan 8.210 nan 0.000 0.448 85 K N 7.393 127.855 120.400 0.104 0.000 2.267 85 K HA 0.296 4.616 4.320 0.001 0.000 0.282 85 K C -0.530 176.147 176.600 0.127 0.000 1.078 85 K CA -0.526 55.837 56.287 0.126 0.000 0.903 85 K CB 0.847 33.373 32.500 0.042 0.000 1.111 85 K HN 0.477 nan 8.250 nan 0.000 0.475 86 K N 4.704 125.236 120.400 0.219 0.000 2.293 86 K HA 0.241 4.562 4.320 0.001 0.000 0.267 86 K C -0.907 175.860 176.600 0.278 0.000 1.010 86 K CA -0.779 55.630 56.287 0.203 0.000 0.875 86 K CB 1.162 33.803 32.500 0.234 0.000 1.106 86 K HN 0.458 nan 8.250 nan 0.000 0.450 87 V N 1.928 122.006 119.914 0.274 0.000 2.914 87 V HA 0.500 4.620 4.120 0.001 0.000 0.314 87 V C -0.583 175.654 176.094 0.238 0.000 1.084 87 V CA -1.380 61.083 62.300 0.273 0.000 0.963 87 V CB 1.505 33.452 31.823 0.208 0.000 1.025 87 V HN 0.719 nan 8.190 nan 0.000 0.432 88 L N 2.705 123.984 121.223 0.093 0.000 2.499 88 L HA 0.390 4.731 4.340 0.001 0.000 0.273 88 L C 0.241 177.045 176.870 -0.109 0.000 1.195 88 L CA 0.775 55.473 54.840 -0.237 0.000 0.882 88 L CB 0.731 42.667 42.059 -0.204 0.000 1.133 88 L HN 1.025 nan 8.230 nan 0.000 0.483 89 Q N 3.708 123.425 119.800 -0.138 0.000 2.303 89 Q HA 0.250 4.590 4.340 0.001 0.000 0.257 89 Q C -1.149 174.827 176.000 -0.039 0.000 0.941 89 Q CA -0.180 55.619 55.803 -0.007 0.000 0.931 89 Q CB 0.916 29.727 28.738 0.121 0.000 1.215 89 Q HN 0.546 nan 8.270 nan 0.000 0.437 90 D N 4.117 124.509 120.400 -0.014 0.000 2.339 90 D HA 0.113 4.753 4.640 0.001 0.000 0.256 90 D C 0.592 176.881 176.300 -0.018 0.000 1.214 90 D CA 0.242 54.230 54.000 -0.021 0.000 0.877 90 D CB 1.442 42.237 40.800 -0.008 0.000 1.111 90 D HN 0.769 nan 8.370 nan 0.000 0.478 91 K N 2.909 123.290 120.400 -0.031 0.000 2.209 91 K HA -0.180 4.140 4.320 0.001 0.000 0.204 91 K C 2.133 178.717 176.600 -0.028 0.000 1.048 91 K CA 1.772 58.037 56.287 -0.038 0.000 0.940 91 K CB -0.841 31.634 32.500 -0.041 0.000 0.729 91 K HN 0.524 nan 8.250 nan 0.000 0.451 92 R N -0.906 119.583 120.500 -0.018 0.000 2.115 92 R HA 0.362 4.703 4.340 0.001 0.000 0.230 92 R C 1.334 177.629 176.300 -0.008 0.000 1.111 92 R CA 1.726 57.819 56.100 -0.012 0.000 0.976 92 R CB -1.296 28.999 30.300 -0.008 0.000 0.870 92 R HN 1.095 nan 8.270 nan 0.000 0.445 93 F N -1.771 118.176 119.950 -0.005 0.000 2.613 93 F HA 0.777 5.305 4.527 0.001 0.000 0.314 93 F C 0.484 176.287 175.800 0.005 0.000 1.075 93 F CA -1.394 56.605 58.000 -0.001 0.000 0.945 93 F CB 0.661 39.662 39.000 0.001 0.000 1.310 93 F HN 0.574 nan 8.300 nan 0.000 0.467 94 K N 1.531 121.934 120.400 0.005 0.000 2.326 94 K HA 0.444 4.765 4.320 0.001 0.000 0.275 94 K C 0.069 176.672 176.600 0.004 0.000 1.018 94 K CA -0.110 56.183 56.287 0.012 0.000 0.962 94 K CB 0.228 32.729 32.500 0.002 0.000 0.953 94 K HN 1.100 nan 8.250 nan 0.000 0.475 95 N N 1.673 120.378 118.700 0.009 0.000 2.452 95 N HA -0.036 4.704 4.740 0.001 0.000 0.266 95 N C 0.988 176.476 175.510 -0.038 0.000 1.175 95 N CA 0.098 53.145 53.050 -0.006 0.000 0.945 95 N CB 0.720 39.206 38.487 -0.001 0.000 1.063 95 N HN 0.707 nan 8.380 nan 0.000 0.472 96 R N 3.349 123.834 120.500 -0.024 0.000 2.096 96 R HA -0.156 4.184 4.340 0.001 0.000 0.235 96 R C 1.615 177.889 176.300 -0.044 0.000 1.127 96 R CA 1.447 57.529 56.100 -0.031 0.000 0.968 96 R CB -0.031 30.261 30.300 -0.013 0.000 0.861 96 R HN 0.751 nan 8.270 nan 0.000 0.440 97 E N 0.296 120.477 120.200 -0.032 0.000 2.085 97 E HA -0.232 4.118 4.350 0.001 0.000 0.194 97 E C 2.002 178.547 176.600 -0.092 0.000 0.994 97 E CA 1.303 57.687 56.400 -0.027 0.000 0.801 97 E CB -0.097 29.598 29.700 -0.008 0.000 0.743 97 E HN 0.270 nan 8.360 nan 0.000 0.453 98 L N 1.228 122.371 121.223 -0.132 0.000 1.994 98 L HA -0.222 4.118 4.340 0.001 0.000 0.208 98 L C 2.234 178.961 176.870 -0.237 0.000 1.071 98 L CA 1.899 56.599 54.840 -0.234 0.000 0.745 98 L CB -0.567 41.298 42.059 -0.325 0.000 0.892 98 L HN 0.166 nan 8.230 nan 0.000 0.431 99 Q N -0.519 119.174 119.800 -0.179 0.000 2.135 99 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 99 Q C 2.320 178.224 176.000 -0.159 0.000 0.981 99 Q CA 2.108 57.819 55.803 -0.153 0.000 0.856 99 Q CB -0.294 28.382 28.738 -0.102 0.000 0.902 99 Q HN 0.593 nan 8.270 nan 0.000 0.425 100 I N 0.260 120.736 120.570 -0.156 0.000 2.202 100 I HA -0.268 3.903 4.170 0.001 0.000 0.242 100 I C 2.379 178.326 176.117 -0.283 0.000 1.091 100 I CA 1.096 62.281 61.300 -0.192 0.000 1.368 100 I CB -0.146 37.774 38.000 -0.133 0.000 1.058 100 I HN 0.284 nan 8.210 nan 0.000 0.410 101 M N -0.320 119.102 119.600 -0.295 0.000 2.296 101 M HA -0.157 4.323 4.480 0.001 0.000 0.265 101 M C 2.316 178.483 176.300 -0.221 0.000 1.064 101 M CA 1.433 56.538 55.300 -0.324 0.000 1.109 101 M CB -0.438 32.003 32.600 -0.265 0.000 1.396 101 M HN 0.165 nan 8.290 nan 0.000 0.430 102 R N 0.532 120.918 120.500 -0.190 0.000 2.152 102 R HA -0.101 4.240 4.340 0.001 0.000 0.232 102 R C 1.694 177.920 176.300 -0.124 0.000 1.117 102 R CA 1.008 57.031 56.100 -0.129 0.000 0.981 102 R CB -0.074 30.152 30.300 -0.123 0.000 0.870 102 R HN 0.424 nan 8.270 nan 0.000 0.451 103 K N -0.147 120.144 120.400 -0.181 0.000 2.426 103 K HA 0.073 4.394 4.320 0.001 0.000 0.193 103 K C -0.191 176.283 176.600 -0.209 0.000 1.028 103 K CA 0.163 56.318 56.287 -0.220 0.000 1.047 103 K CB 0.345 32.647 32.500 -0.330 0.000 0.821 103 K HN -0.065 nan 8.250 nan 0.000 0.513 104 L N 1.655 122.785 121.223 -0.154 0.000 2.312 104 L HA 0.241 4.581 4.340 0.001 0.000 0.281 104 L C -0.547 176.343 176.870 0.034 0.000 1.070 104 L CA -0.157 54.685 54.840 0.003 0.000 0.805 104 L CB 0.994 42.992 42.059 -0.101 0.000 1.174 104 L HN -0.023 nan 8.230 nan 0.000 0.434 105 D N 2.164 122.631 120.400 0.113 0.000 2.337 105 D HA 0.259 4.900 4.640 0.001 0.000 0.238 105 D C -1.251 174.928 176.300 -0.200 0.000 1.331 105 D CA -0.148 53.840 54.000 -0.019 0.000 0.967 105 D CB 0.352 41.168 40.800 0.027 0.000 1.382 105 D HN 0.485 nan 8.370 nan 0.000 0.549 106 H N 2.219 121.066 119.070 -0.372 0.000 2.974 106 H HA 0.180 4.737 4.556 0.001 0.000 0.366 106 H C 1.325 176.498 175.328 -0.258 0.000 1.155 106 H CA -0.518 55.240 56.048 -0.483 0.000 1.186 106 H CB 1.772 31.036 29.762 -0.829 0.000 1.799 106 H HN 0.497 nan 8.280 nan 0.000 0.541 107 C N 2.102 121.075 119.300 -0.544 0.000 2.409 107 C HA 0.004 4.465 4.460 0.001 0.000 0.284 107 C C 1.032 175.961 174.990 -0.101 0.000 1.354 107 C CA 0.787 59.626 59.018 -0.299 0.000 1.787 107 C CB -1.398 26.130 27.740 -0.354 0.000 1.900 107 C HN 0.645 nan 8.230 nan 0.000 0.520 108 N N 0.425 119.204 118.700 0.131 0.000 2.321 108 N HA 0.476 5.216 4.740 0.001 0.000 0.242 108 N C -0.644 174.945 175.510 0.131 0.000 1.141 108 N CA -0.064 53.077 53.050 0.152 0.000 0.864 108 N CB 0.273 38.852 38.487 0.153 0.000 1.100 108 N HN 0.563 nan 8.380 nan 0.000 0.510 109 I N 0.692 121.335 120.570 0.122 0.000 2.533 109 I HA 0.258 4.428 4.170 0.001 0.000 0.290 109 I C -0.159 176.003 176.117 0.075 0.000 1.056 109 I CA -1.233 60.147 61.300 0.132 0.000 1.057 109 I CB 2.326 40.423 38.000 0.162 0.000 1.240 109 I HN -0.239 nan 8.210 nan 0.000 0.423 110 V N 5.496 125.467 119.914 0.094 0.000 2.617 110 V HA -0.004 4.116 4.120 0.001 0.000 0.304 110 V C 0.704 176.811 176.094 0.022 0.000 1.040 110 V CA 0.090 62.417 62.300 0.045 0.000 1.149 110 V CB 0.287 32.139 31.823 0.048 0.000 0.914 110 V HN 0.718 nan 8.190 nan 0.000 0.487 111 R N 4.113 124.609 120.500 -0.006 0.000 2.298 111 R HA 0.379 4.720 4.340 0.001 0.000 0.310 111 R C -0.540 175.744 176.300 -0.026 0.000 1.068 111 R CA -0.792 55.291 56.100 -0.029 0.000 0.957 111 R CB 0.680 30.954 30.300 -0.043 0.000 1.003 111 R HN 0.620 nan 8.270 nan 0.000 0.454 112 L N 6.441 127.640 121.223 -0.039 0.000 2.363 112 L HA 0.198 4.539 4.340 0.001 0.000 0.286 112 L C 0.931 177.770 176.870 -0.052 0.000 1.106 112 L CA 0.266 55.094 54.840 -0.020 0.000 0.859 112 L CB 0.537 42.581 42.059 -0.025 0.000 1.223 112 L HN 0.726 nan 8.230 nan 0.000 0.446 113 R N 3.975 124.424 120.500 -0.086 0.000 2.057 113 R HA 0.057 4.397 4.340 0.001 0.000 0.229 113 R C -0.374 175.634 176.300 -0.488 0.000 1.136 113 R CA 1.132 57.037 56.100 -0.325 0.000 0.952 113 R CB -0.218 29.898 30.300 -0.307 0.000 0.848 113 R HN 0.499 nan 8.270 nan 0.000 0.430 114 Y N -1.132 119.240 120.300 0.121 0.000 2.655 114 Y HA 0.400 4.950 4.550 0.001 0.000 0.336 114 Y C -0.678 175.356 175.900 0.225 0.000 1.154 114 Y CA -1.788 56.391 58.100 0.131 0.000 1.055 114 Y CB 1.495 40.019 38.460 0.107 0.000 1.295 114 Y HN -0.006 nan 8.280 nan 0.000 0.465 115 F N 0.658 120.757 119.950 0.249 0.000 2.619 115 F HA 0.896 5.423 4.527 0.001 0.000 0.308 115 F C -1.732 174.132 175.800 0.106 0.000 1.097 115 F CA -1.714 56.316 58.000 0.050 0.000 0.953 115 F CB 1.823 40.770 39.000 -0.087 0.000 1.287 115 F HN 0.347 nan 8.300 nan 0.000 0.446 116 F N -0.002 119.883 119.950 -0.109 0.000 2.686 116 F HA 0.770 5.297 4.527 0.001 0.000 0.311 116 F C -2.335 173.312 175.800 -0.254 0.000 1.128 116 F CA -1.916 55.970 58.000 -0.190 0.000 0.946 116 F CB 1.093 40.047 39.000 -0.078 0.000 1.336 116 F HN 0.529 nan 8.300 nan 0.000 0.457 117 Y N 0.716 121.213 120.300 0.328 0.000 2.419 117 Y HA 0.713 5.263 4.550 0.001 0.000 0.328 117 Y C 0.403 176.492 175.900 0.315 0.000 1.162 117 Y CA -0.627 57.615 58.100 0.236 0.000 1.174 117 Y CB 2.039 40.611 38.460 0.187 0.000 1.228 117 Y HN 0.760 nan 8.280 nan 0.000 0.473 127 Y N 3.610 124.012 120.300 0.169 0.000 2.429 127 Y HA 0.788 5.339 4.550 0.001 0.000 0.342 127 Y C -0.091 175.894 175.900 0.142 0.000 1.004 127 Y CA -1.007 57.175 58.100 0.136 0.000 1.075 127 Y CB 2.182 40.696 38.460 0.090 0.000 1.214 127 Y HN 0.841 nan 8.280 nan 0.000 0.455 128 L N 3.801 125.144 121.223 0.199 0.000 2.292 128 L HA 0.532 4.873 4.340 0.001 0.000 0.284 128 L C -1.300 175.496 176.870 -0.125 0.000 1.065 128 L CA -0.392 54.423 54.840 -0.042 0.000 0.806 128 L CB 0.516 42.571 42.059 -0.008 0.000 1.175 128 L HN 0.560 nan 8.230 nan 0.000 0.431 129 N N 5.420 123.881 118.700 -0.399 0.000 2.443 129 N HA 0.508 5.248 4.740 0.001 0.000 0.269 129 N C -1.386 173.906 175.510 -0.362 0.000 0.985 129 N CA -0.203 52.537 53.050 -0.517 0.000 0.921 129 N CB 1.623 39.319 38.487 -1.319 0.000 1.195 129 N HN 0.562 nan 8.380 nan 0.000 0.492 130 L N 1.870 123.011 121.223 -0.136 0.000 2.265 130 L HA 0.482 4.823 4.340 0.001 0.000 0.289 130 L C -0.392 176.497 176.870 0.033 0.000 1.033 130 L CA -1.053 53.777 54.840 -0.016 0.000 0.814 130 L CB 1.037 43.091 42.059 -0.008 0.000 1.203 130 L HN 0.139 nan 8.230 nan 0.000 0.423 131 V N 5.762 125.749 119.914 0.122 0.000 2.353 131 V HA 0.341 4.461 4.120 0.001 0.000 0.264 131 V C 0.295 176.462 176.094 0.122 0.000 1.049 131 V CA -0.158 62.241 62.300 0.164 0.000 0.896 131 V CB 0.867 32.886 31.823 0.327 0.000 1.025 131 V HN 0.530 nan 8.190 nan 0.000 0.475 132 L N 2.970 124.246 121.223 0.089 0.000 2.286 132 L HA 0.643 4.984 4.340 0.001 0.000 0.265 132 L C 0.007 176.923 176.870 0.077 0.000 1.012 132 L CA -1.063 53.815 54.840 0.063 0.000 0.818 132 L CB 1.297 43.388 42.059 0.053 0.000 1.337 132 L HN 0.368 nan 8.230 nan 0.000 0.438 133 D N -0.056 120.375 120.400 0.052 0.000 2.423 133 D HA 0.029 4.669 4.640 0.001 0.000 0.238 133 D C -0.851 175.512 176.300 0.105 0.000 1.142 133 D CA 0.301 54.341 54.000 0.066 0.000 0.884 133 D CB 0.600 41.413 40.800 0.022 0.000 1.199 133 D HN 0.240 nan 8.370 nan 0.000 0.438 134 Y N 1.576 121.884 120.300 0.013 0.000 2.313 134 Y HA 0.383 4.933 4.550 0.001 0.000 0.332 134 Y C -0.844 175.060 175.900 0.006 0.000 1.071 134 Y CA -0.483 57.624 58.100 0.013 0.000 1.169 134 Y CB 0.726 39.198 38.460 0.020 0.000 1.192 134 Y HN 0.034 nan 8.280 nan 0.000 0.487 135 V N 9.068 128.528 119.914 -0.756 0.000 2.487 135 V HA 0.299 4.419 4.120 0.001 0.000 0.298 135 V C -1.930 173.630 176.094 -0.891 0.000 1.028 135 V CA -1.619 60.319 62.300 -0.604 0.000 0.860 135 V CB 1.686 33.334 31.823 -0.292 0.000 0.991 135 V HN 0.724 nan 8.190 nan 0.000 0.427 136 P HA 0.044 nan 4.420 nan 0.000 0.217 136 P C 0.315 177.521 177.300 -0.157 0.000 1.151 136 P CA 1.118 64.008 63.100 -0.351 0.000 0.828 136 P CB 0.590 32.242 31.700 -0.080 0.000 0.788 137 E N -1.279 118.833 120.200 -0.146 0.000 2.404 137 E HA 0.463 4.814 4.350 0.001 0.000 0.264 137 E C -0.239 176.306 176.600 -0.092 0.000 0.946 137 E CA -0.316 56.042 56.400 -0.069 0.000 0.806 137 E CB 1.937 31.611 29.700 -0.043 0.000 1.334 137 E HN -0.039 nan 8.360 nan 0.000 0.429 138 T N -3.396 111.133 114.554 -0.042 0.000 2.906 138 T HA 0.348 4.699 4.350 0.001 0.000 0.295 138 T C 1.015 175.690 174.700 -0.042 0.000 1.075 138 T CA -0.680 61.391 62.100 -0.049 0.000 1.005 138 T CB 1.053 69.930 68.868 0.015 0.000 1.136 138 T HN 0.038 nan 8.240 nan 0.000 0.498 139 V N 1.065 120.928 119.914 -0.084 0.000 2.407 139 V HA -0.098 4.022 4.120 0.001 0.000 0.248 139 V C 2.065 178.178 176.094 0.032 0.000 1.055 139 V CA 1.876 64.133 62.300 -0.072 0.000 1.049 139 V CB -1.309 30.453 31.823 -0.102 0.000 0.662 139 V HN 0.907 nan 8.190 nan 0.000 0.455 140 Y N 1.502 121.774 120.300 -0.046 0.000 2.097 140 Y HA -0.285 4.266 4.550 0.001 0.000 0.282 140 Y C 2.722 178.625 175.900 0.005 0.000 1.152 140 Y CA 2.019 60.114 58.100 -0.009 0.000 1.136 140 Y CB -0.204 38.245 38.460 -0.018 0.000 0.975 140 Y HN 0.108 nan 8.280 nan 0.000 0.498 141 R N -0.857 119.686 120.500 0.070 0.000 2.075 141 R HA -0.111 4.230 4.340 0.001 0.000 0.232 141 R C 2.221 178.529 176.300 0.012 0.000 1.126 141 R CA 1.465 57.548 56.100 -0.028 0.000 0.963 141 R CB -0.634 29.722 30.300 0.093 0.000 0.858 141 R HN 0.262 nan 8.270 nan 0.000 0.435 142 V N 1.092 121.076 119.914 0.118 0.000 2.270 142 V HA -0.235 3.885 4.120 0.001 0.000 0.245 142 V C 2.439 178.685 176.094 0.253 0.000 1.043 142 V CA 2.018 64.460 62.300 0.236 0.000 1.014 142 V CB -0.728 31.191 31.823 0.161 0.000 0.645 142 V HN 0.413 nan 8.190 nan 0.000 0.447 143 A N -0.345 122.532 122.820 0.095 0.000 1.978 143 A HA -0.284 4.037 4.320 0.001 0.000 0.220 143 A C 2.392 179.998 177.584 0.036 0.000 1.170 143 A CA 2.204 54.281 52.037 0.067 0.000 0.636 143 A CB -0.583 18.416 19.000 -0.001 0.000 0.810 143 A HN 0.494 nan 8.150 nan 0.000 0.448 144 R N -1.672 118.756 120.500 -0.120 0.000 2.090 144 R HA -0.106 4.234 4.340 0.001 0.000 0.228 144 R C 2.109 178.347 176.300 -0.105 0.000 1.110 144 R CA 1.112 57.090 56.100 -0.203 0.000 0.973 144 R CB -0.334 29.706 30.300 -0.433 0.000 0.869 144 R HN 0.660 nan 8.270 nan 0.000 0.440 145 H N -0.795 118.263 119.070 -0.020 0.000 2.319 145 H HA -0.173 4.383 4.556 0.001 0.000 0.299 145 H C 1.782 177.052 175.328 -0.096 0.000 1.092 145 H CA 1.925 57.933 56.048 -0.066 0.000 1.302 145 H CB -0.359 29.341 29.762 -0.103 0.000 1.373 145 H HN 0.283 nan 8.280 nan 0.000 0.497 146 Y N 0.370 120.729 120.300 0.098 0.000 2.133 146 Y HA -0.209 4.341 4.550 0.001 0.000 0.287 146 Y C 3.180 179.095 175.900 0.026 0.000 1.134 146 Y CA 1.458 59.590 58.100 0.053 0.000 1.133 146 Y CB -0.439 38.049 38.460 0.046 0.000 0.987 146 Y HN 0.065 nan 8.280 nan 0.000 0.502 147 S N -0.169 115.628 115.700 0.163 0.000 2.359 147 S HA -0.318 4.153 4.470 0.001 0.000 0.223 147 S C 2.514 177.136 174.600 0.037 0.000 1.039 147 S CA 1.994 60.237 58.200 0.072 0.000 1.042 147 S CB -0.425 62.786 63.200 0.018 0.000 0.915 147 S HN 0.500 nan 8.310 nan 0.000 0.439 148 R N 0.470 120.978 120.500 0.013 0.000 2.127 148 R HA 0.225 4.566 4.340 0.001 0.000 0.238 148 R C 2.168 178.474 176.300 0.010 0.000 1.134 148 R CA 1.873 57.973 56.100 0.001 0.000 0.975 148 R CB -1.617 28.672 30.300 -0.018 0.000 0.865 148 R HN 0.599 nan 8.270 nan 0.000 0.447 149 A N -0.132 122.696 122.820 0.013 0.000 2.302 149 A HA 0.337 4.658 4.320 0.001 0.000 0.219 149 A C 0.833 178.432 177.584 0.025 0.000 1.243 149 A CA 0.519 52.558 52.037 0.003 0.000 0.856 149 A CB -0.266 18.711 19.000 -0.038 0.000 0.893 149 A HN 0.596 nan 8.150 nan 0.000 0.491 150 K N -1.159 119.264 120.400 0.038 0.000 3.016 150 K HA -0.233 4.088 4.320 0.001 0.000 0.262 150 K C -0.255 176.386 176.600 0.069 0.000 1.043 150 K CA 1.295 57.609 56.287 0.045 0.000 0.761 150 K CB -1.438 31.080 32.500 0.029 0.000 1.230 150 K HN 0.820 nan 8.250 nan 0.000 0.485 151 Q N -1.292 118.576 119.800 0.114 0.000 2.572 151 Q HA 0.556 4.897 4.340 0.001 0.000 0.284 151 Q C -0.455 175.682 176.000 0.229 0.000 1.091 151 Q CA -0.911 54.995 55.803 0.172 0.000 0.840 151 Q CB 2.109 30.974 28.738 0.212 0.000 1.433 151 Q HN 0.022 nan 8.270 nan 0.000 0.471 152 T N 0.787 115.462 114.554 0.202 0.000 2.863 152 T HA 0.406 4.757 4.350 0.001 0.000 0.285 152 T C -1.259 173.365 174.700 -0.126 0.000 1.009 152 T CA -0.654 61.483 62.100 0.062 0.000 0.989 152 T CB 0.900 69.790 68.868 0.036 0.000 1.004 152 T HN 0.394 nan 8.240 nan 0.000 0.455 153 L N 6.021 126.963 121.223 -0.469 0.000 2.513 153 L HA 0.297 4.637 4.340 0.001 0.000 0.272 153 L C -2.196 174.555 176.870 -0.198 0.000 1.187 153 L CA -1.020 53.399 54.840 -0.702 0.000 0.895 153 L CB -0.106 41.639 42.059 -0.523 0.000 1.147 153 L HN 0.387 nan 8.230 nan 0.000 0.483 154 P HA -0.085 nan 4.420 nan 0.000 0.263 154 P C 1.008 178.294 177.300 -0.024 0.000 1.175 154 P CA 0.231 63.345 63.100 0.024 0.000 0.761 154 P CB 0.384 32.145 31.700 0.103 0.000 0.794 155 V N 2.531 122.422 119.914 -0.039 0.000 2.453 155 V HA -0.267 3.853 4.120 0.001 0.000 0.252 155 V C 1.823 177.844 176.094 -0.122 0.000 1.068 155 V CA 1.726 64.010 62.300 -0.027 0.000 1.070 155 V CB -1.504 30.331 31.823 0.020 0.000 0.664 155 V HN 0.417 nan 8.190 nan 0.000 0.461 156 I N 0.319 120.750 120.570 -0.232 0.000 2.208 156 I HA -0.184 3.987 4.170 0.001 0.000 0.245 156 I C 2.309 178.163 176.117 -0.439 0.000 1.097 156 I CA 1.718 62.797 61.300 -0.368 0.000 1.363 156 I CB -0.598 37.125 38.000 -0.463 0.000 1.051 156 I HN 0.388 nan 8.210 nan 0.000 0.413 157 Y N -0.554 119.565 120.300 -0.301 0.000 2.314 157 Y HA -0.082 4.468 4.550 0.001 0.000 0.293 157 Y C 2.534 178.063 175.900 -0.618 0.000 1.129 157 Y CA 1.278 59.010 58.100 -0.612 0.000 1.201 157 Y CB -1.034 37.059 38.460 -0.612 0.000 0.999 157 Y HN -0.014 nan 8.280 nan 0.000 0.541 158 V N 0.199 120.057 119.914 -0.094 0.000 2.343 158 V HA -0.309 3.812 4.120 0.001 0.000 0.247 158 V C 2.166 178.392 176.094 0.221 0.000 1.051 158 V CA 1.913 64.269 62.300 0.093 0.000 1.036 158 V CB -0.525 31.398 31.823 0.166 0.000 0.654 158 V HN 0.342 nan 8.190 nan 0.000 0.451 159 K N -0.214 120.243 120.400 0.094 0.000 2.002 159 K HA -0.118 4.202 4.320 0.001 0.000 0.209 159 K C 2.163 178.909 176.600 0.242 0.000 1.048 159 K CA 1.435 57.808 56.287 0.144 0.000 0.930 159 K CB -0.379 31.968 32.500 -0.254 0.000 0.714 159 K HN 0.304 nan 8.250 nan 0.000 0.438 160 L N 0.047 121.267 121.223 -0.005 0.000 2.012 160 L HA -0.235 4.105 4.340 0.001 0.000 0.210 160 L C 2.472 179.460 176.870 0.196 0.000 1.073 160 L CA 1.282 56.125 54.840 0.006 0.000 0.748 160 L CB -0.477 41.517 42.059 -0.108 0.000 0.891 160 L HN 0.190 nan 8.230 nan 0.000 0.431 161 Y N -1.349 119.037 120.300 0.143 0.000 2.163 161 Y HA -0.192 4.359 4.550 0.001 0.000 0.288 161 Y C 2.586 178.525 175.900 0.064 0.000 1.136 161 Y CA 0.682 58.834 58.100 0.087 0.000 1.147 161 Y CB -0.730 37.770 38.460 0.067 0.000 0.987 161 Y HN 0.110 nan 8.280 nan 0.000 0.509 162 M N -1.418 118.378 119.600 0.327 0.000 2.132 162 M HA -0.222 4.258 4.480 0.001 0.000 0.263 162 M C 2.181 178.565 176.300 0.140 0.000 1.065 162 M CA 1.308 56.752 55.300 0.239 0.000 1.122 162 M CB -1.654 31.275 32.600 0.547 0.000 1.365 162 M HN 0.370 nan 8.290 nan 0.000 0.411 163 Y N 1.507 121.751 120.300 -0.093 0.000 2.128 163 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 163 Y C 2.449 178.250 175.900 -0.164 0.000 1.154 163 Y CA 2.055 59.843 58.100 -0.519 0.000 1.149 163 Y CB -0.300 37.760 38.460 -0.666 0.000 0.976 163 Y HN 0.314 nan 8.280 nan 0.000 0.505 164 Q N -0.547 119.296 119.800 0.072 0.000 2.124 164 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 164 Q C 2.184 178.130 176.000 -0.090 0.000 0.977 164 Q CA 1.558 57.369 55.803 0.014 0.000 0.850 164 Q CB -0.354 28.439 28.738 0.092 0.000 0.901 164 Q HN 0.517 nan 8.270 nan 0.000 0.429 165 L N -0.078 121.057 121.223 -0.147 0.000 2.012 165 L HA -0.169 4.171 4.340 0.001 0.000 0.210 165 L C 1.800 178.495 176.870 -0.292 0.000 1.073 165 L CA 1.817 56.496 54.840 -0.269 0.000 0.748 165 L CB -0.659 41.160 42.059 -0.400 0.000 0.891 165 L HN 0.088 nan 8.230 nan 0.000 0.431 166 F N 0.097 119.956 119.950 -0.151 0.000 2.171 166 F HA -0.133 4.394 4.527 0.001 0.000 0.300 166 F C 2.715 178.390 175.800 -0.208 0.000 1.090 166 F CA 1.365 59.260 58.000 -0.175 0.000 1.293 166 F CB -0.716 38.179 39.000 -0.174 0.000 1.013 166 F HN 0.081 nan 8.300 nan 0.000 0.486 167 R N 0.095 120.532 120.500 -0.104 0.000 2.073 167 R HA -0.149 4.192 4.340 0.001 0.000 0.234 167 R C 2.576 178.780 176.300 -0.160 0.000 1.134 167 R CA 1.707 57.759 56.100 -0.081 0.000 0.952 167 R CB -0.628 29.613 30.300 -0.100 0.000 0.850 167 R HN 0.391 nan 8.270 nan 0.000 0.433 168 S N 0.872 116.450 115.700 -0.203 0.000 2.383 168 S HA -0.128 4.343 4.470 0.001 0.000 0.229 168 S C 2.079 176.594 174.600 -0.141 0.000 1.030 168 S CA 1.018 59.054 58.200 -0.272 0.000 1.002 168 S CB -0.498 62.630 63.200 -0.119 0.000 0.829 168 S HN 0.239 nan 8.310 nan 0.000 0.467 169 L N 1.333 122.458 121.223 -0.165 0.000 2.056 169 L HA 0.018 4.358 4.340 0.001 0.000 0.207 169 L C 3.270 179.920 176.870 -0.367 0.000 1.078 169 L CA 1.094 55.734 54.840 -0.333 0.000 0.749 169 L CB -1.006 40.854 42.059 -0.332 0.000 0.901 169 L HN 0.473 nan 8.230 nan 0.000 0.433 170 A N -0.417 122.329 122.820 -0.124 0.000 1.908 170 A HA -0.299 4.021 4.320 0.001 0.000 0.218 170 A C 2.198 179.791 177.584 0.015 0.000 1.181 170 A CA 1.768 53.797 52.037 -0.013 0.000 0.627 170 A CB -0.899 18.143 19.000 0.070 0.000 0.818 170 A HN 0.466 nan 8.150 nan 0.000 0.445 171 Y N 1.366 121.592 120.300 -0.125 0.000 2.089 171 Y HA -0.227 4.324 4.550 0.001 0.000 0.282 171 Y C 2.203 178.127 175.900 0.041 0.000 1.139 171 Y CA 2.119 60.164 58.100 -0.092 0.000 1.123 171 Y CB -0.430 37.853 38.460 -0.295 0.000 0.980 171 Y HN 0.422 nan 8.280 nan 0.000 0.493 172 I N -2.082 118.537 120.570 0.083 0.000 2.226 172 I HA -0.311 3.860 4.170 0.001 0.000 0.245 172 I C 2.069 178.322 176.117 0.228 0.000 1.100 172 I CA 2.153 63.564 61.300 0.185 0.000 1.374 172 I CB -1.109 37.097 38.000 0.343 0.000 1.057 172 I HN 0.267 nan 8.210 nan 0.000 0.413 173 H N 1.408 120.512 119.070 0.056 0.000 2.456 173 H HA -0.116 4.440 4.556 0.001 0.000 0.296 173 H C 2.623 177.921 175.328 -0.050 0.000 1.079 173 H CA 1.183 57.253 56.048 0.036 0.000 1.322 173 H CB 0.025 29.819 29.762 0.052 0.000 1.388 173 H HN 0.600 nan 8.280 nan 0.000 0.538 174 S N 0.516 116.179 115.700 -0.061 0.000 2.469 174 S HA -0.132 4.339 4.470 0.001 0.000 0.238 174 S C 1.300 175.660 174.600 -0.401 0.000 0.998 174 S CA 0.839 58.877 58.200 -0.270 0.000 0.957 174 S CB -0.364 62.588 63.200 -0.414 0.000 0.764 174 S HN 0.239 nan 8.310 nan 0.000 0.514 175 F N 1.622 121.514 119.950 -0.095 0.000 2.727 175 F HA 0.453 4.980 4.527 0.001 0.000 0.302 175 F C 1.928 177.706 175.800 -0.037 0.000 1.097 175 F CA -0.314 57.633 58.000 -0.088 0.000 1.330 175 F CB -0.020 38.897 39.000 -0.138 0.000 1.084 175 F HN 0.362 nan 8.300 nan 0.000 0.578 176 G N 1.102 109.971 108.800 0.116 0.000 2.143 176 G HA2 -0.312 3.649 3.960 0.001 0.000 0.249 176 G HA3 -0.312 3.649 3.960 0.001 0.000 0.249 176 G C 0.234 175.188 174.900 0.091 0.000 0.981 176 G CA -0.087 45.057 45.100 0.072 0.000 0.665 176 G HN 0.305 nan 8.290 nan 0.000 0.528 177 I N 0.695 121.364 120.570 0.165 0.000 2.342 177 I HA 0.397 4.567 4.170 0.001 0.000 0.291 177 I C 0.816 177.085 176.117 0.252 0.000 1.010 177 I CA -0.726 60.683 61.300 0.181 0.000 1.308 177 I CB 1.380 39.496 38.000 0.193 0.000 1.400 177 I HN 0.205 nan 8.210 nan 0.000 0.488 178 C N 6.758 126.169 119.300 0.185 0.000 2.303 178 C HA 0.259 4.719 4.460 0.001 0.000 0.326 178 C C 1.807 176.940 174.990 0.238 0.000 1.285 178 C CA -0.411 58.734 59.018 0.212 0.000 1.675 178 C CB 0.245 28.060 27.740 0.125 0.000 2.289 178 C HN 0.882 nan 8.230 nan 0.000 0.512 179 H N 3.643 122.819 119.070 0.177 0.000 2.321 179 H HA -0.043 4.514 4.556 0.001 0.000 0.300 179 H C 1.477 176.810 175.328 0.008 0.000 1.087 179 H CA 2.446 58.515 56.048 0.035 0.000 1.319 179 H CB 0.166 29.878 29.762 -0.083 0.000 1.379 179 H HN 0.915 nan 8.280 nan 0.000 0.501 180 R N -0.756 119.870 120.500 0.210 0.000 3.922 180 R HA -0.181 4.159 4.340 0.001 0.000 0.447 180 R C -0.454 175.922 176.300 0.126 0.000 1.035 180 R CA 1.206 57.376 56.100 0.116 0.000 1.289 180 R CB -1.538 28.794 30.300 0.052 0.000 1.906 180 R HN 0.324 nan 8.270 nan 0.000 0.540 181 D N 0.055 120.638 120.400 0.304 0.000 3.100 181 D HA 0.186 4.826 4.640 0.001 0.000 0.350 181 D C -0.640 175.724 176.300 0.107 0.000 1.310 181 D CA -0.310 53.806 54.000 0.193 0.000 0.741 181 D CB 0.345 41.205 40.800 0.100 0.000 1.248 181 D HN 0.049 nan 8.370 nan 0.000 0.527 182 I N 2.498 123.049 120.570 -0.032 0.000 2.517 182 I HA 0.190 4.360 4.170 0.001 0.000 0.285 182 I C 0.606 176.545 176.117 -0.298 0.000 1.106 182 I CA 0.372 61.503 61.300 -0.281 0.000 1.402 182 I CB 0.042 37.907 38.000 -0.226 0.000 1.399 182 I HN 0.252 nan 8.210 nan 0.000 0.535 183 K N 6.154 126.301 120.400 -0.421 0.000 2.597 183 K HA 0.468 4.788 4.320 0.001 0.000 0.282 183 K C -2.891 173.450 176.600 -0.433 0.000 0.975 183 K CA -1.333 54.532 56.287 -0.702 0.000 0.867 183 K CB 1.352 33.454 32.500 -0.664 0.000 1.465 183 K HN -0.098 nan 8.250 nan 0.000 0.417 184 P HA -0.207 nan 4.420 nan 0.000 0.217 184 P C 0.674 177.945 177.300 -0.048 0.000 1.148 184 P CA 1.429 64.471 63.100 -0.097 0.000 0.828 184 P CB 0.147 31.905 31.700 0.097 0.000 0.783 185 Q N -1.498 118.243 119.800 -0.099 0.000 2.364 185 Q HA -0.045 4.295 4.340 0.001 0.000 0.207 185 Q C 1.041 176.960 176.000 -0.135 0.000 0.970 185 Q CA 0.852 56.574 55.803 -0.134 0.000 0.888 185 Q CB -0.479 28.110 28.738 -0.248 0.000 0.951 185 Q HN 0.253 nan 8.270 nan 0.000 0.469 186 N N -0.449 118.150 118.700 -0.170 0.000 2.235 186 N HA 0.153 4.894 4.740 0.001 0.000 0.209 186 N C -0.920 174.470 175.510 -0.200 0.000 1.122 186 N CA 0.215 53.157 53.050 -0.180 0.000 0.845 186 N CB 0.723 39.095 38.487 -0.193 0.000 1.004 186 N HN 0.160 nan 8.380 nan 0.000 0.499 187 L N 1.468 122.583 121.223 -0.181 0.000 2.318 187 L HA 0.453 4.794 4.340 0.001 0.000 0.277 187 L C -0.334 176.431 176.870 -0.175 0.000 1.008 187 L CA -0.469 54.256 54.840 -0.191 0.000 0.846 187 L CB 1.384 43.320 42.059 -0.205 0.000 1.220 187 L HN -0.220 nan 8.230 nan 0.000 0.423 188 L N 5.207 126.331 121.223 -0.165 0.000 2.375 188 L HA 0.605 4.945 4.340 0.001 0.000 0.271 188 L C -0.156 176.588 176.870 -0.210 0.000 1.107 188 L CA -0.623 54.116 54.840 -0.167 0.000 0.806 188 L CB 1.354 43.325 42.059 -0.146 0.000 1.146 188 L HN 0.505 nan 8.230 nan 0.000 0.447 189 L N -0.525 120.566 121.223 -0.220 0.000 2.482 189 L HA 0.557 4.897 4.340 0.001 0.000 0.263 189 L C -1.568 175.202 176.870 -0.167 0.000 0.957 189 L CA -0.678 54.014 54.840 -0.247 0.000 0.836 189 L CB 2.507 44.278 42.059 -0.481 0.000 1.324 189 L HN 0.494 nan 8.230 nan 0.000 0.406 190 D N 5.343 125.678 120.400 -0.108 0.000 2.396 190 D HA 0.293 4.934 4.640 0.001 0.000 0.225 190 D C -1.754 174.539 176.300 -0.011 0.000 1.121 190 D CA -1.684 52.279 54.000 -0.061 0.000 0.853 190 D CB 2.058 42.835 40.800 -0.039 0.000 1.043 190 D HN 0.429 nan 8.370 nan 0.000 0.500 191 P HA -0.152 nan 4.420 nan 0.000 0.216 191 P C 0.630 177.949 177.300 0.031 0.000 1.150 191 P CA 1.034 64.133 63.100 -0.002 0.000 0.843 191 P CB 0.600 32.287 31.700 -0.022 0.000 0.787 192 D N -0.892 119.528 120.400 0.033 0.000 2.162 192 D HA -0.071 4.570 4.640 0.001 0.000 0.203 192 D C 1.932 178.272 176.300 0.067 0.000 0.967 192 D CA 1.909 55.938 54.000 0.048 0.000 0.840 192 D CB -0.821 39.998 40.800 0.033 0.000 0.972 192 D HN 0.309 nan 8.370 nan 0.000 0.482 193 T N -2.449 112.141 114.554 0.059 0.000 3.065 193 T HA 0.436 4.786 4.350 0.001 0.000 0.252 193 T C 1.295 176.053 174.700 0.096 0.000 1.099 193 T CA 0.658 62.793 62.100 0.058 0.000 1.063 193 T CB 0.323 69.207 68.868 0.027 0.000 0.948 193 T HN 0.162 nan 8.240 nan 0.000 0.506 194 A N 0.069 122.985 122.820 0.159 0.000 2.860 194 A HA -0.088 4.232 4.320 0.001 0.000 0.267 194 A C 0.368 178.103 177.584 0.253 0.000 1.421 194 A CA 0.625 52.840 52.037 0.297 0.000 0.831 194 A CB -2.642 16.533 19.000 0.292 0.000 1.041 194 A HN 0.610 nan 8.150 nan 0.000 0.623 195 V N 0.163 120.145 119.914 0.114 0.000 2.498 195 V HA 0.546 4.666 4.120 0.001 0.000 0.279 195 V C 0.504 176.595 176.094 -0.004 0.000 1.048 195 V CA 0.448 62.777 62.300 0.047 0.000 0.967 195 V CB 1.537 33.358 31.823 -0.003 0.000 0.988 195 V HN 0.662 nan 8.190 nan 0.000 0.473 196 L N 5.863 127.081 121.223 -0.008 0.000 2.329 196 L HA 0.654 4.995 4.340 0.001 0.000 0.279 196 L C -0.447 176.384 176.870 -0.066 0.000 1.014 196 L CA -0.371 54.414 54.840 -0.091 0.000 0.814 196 L CB 1.429 43.436 42.059 -0.088 0.000 1.257 196 L HN 0.573 nan 8.230 nan 0.000 0.424 197 K N 4.796 125.142 120.400 -0.091 0.000 2.471 197 K HA 0.400 4.720 4.320 0.001 0.000 0.252 197 K C -1.394 175.167 176.600 -0.065 0.000 0.938 197 K CA -0.770 55.486 56.287 -0.051 0.000 0.796 197 K CB 2.269 34.745 32.500 -0.041 0.000 1.161 197 K HN 0.411 nan 8.250 nan 0.000 0.425 198 L N 4.100 125.303 121.223 -0.033 0.000 2.416 198 L HA 0.285 4.626 4.340 0.001 0.000 0.272 198 L C -0.269 176.613 176.870 0.020 0.000 1.161 198 L CA 0.273 55.069 54.840 -0.074 0.000 0.845 198 L CB 0.200 42.226 42.059 -0.055 0.000 1.119 198 L HN 0.927 nan 8.230 nan 0.000 0.464 199 C N 1.832 121.089 119.300 -0.072 0.000 3.307 199 C HA 0.709 5.169 4.460 0.001 0.000 0.350 199 C C 0.007 174.930 174.990 -0.112 0.000 1.549 199 C CA -0.476 58.541 59.018 -0.001 0.000 1.396 199 C CB 1.173 28.896 27.740 -0.028 0.000 1.970 199 C HN 0.953 nan 8.230 nan 0.000 0.441 200 D N -0.558 119.790 120.400 -0.086 0.000 2.956 200 D HA -0.179 4.462 4.640 0.001 0.000 0.240 200 D C -0.395 175.707 176.300 -0.330 0.000 1.141 200 D CA 0.392 54.281 54.000 -0.185 0.000 0.820 200 D CB -1.395 39.276 40.800 -0.215 0.000 0.988 200 D HN 0.595 nan 8.370 nan 0.000 0.417 201 F N -0.205 119.643 119.950 -0.171 0.000 2.695 201 F HA 0.301 4.829 4.527 0.001 0.000 0.301 201 F C 2.357 178.027 175.800 -0.216 0.000 1.182 201 F CA 0.372 58.227 58.000 -0.243 0.000 1.412 201 F CB 0.242 39.163 39.000 -0.132 0.000 1.056 201 F HN 0.352 nan 8.300 nan 0.000 0.522 202 G N -0.782 107.949 108.800 -0.114 0.000 2.471 202 G HA2 -0.170 3.791 3.960 0.001 0.000 0.219 202 G HA3 -0.170 3.791 3.960 0.001 0.000 0.219 202 G C 1.611 176.472 174.900 -0.065 0.000 1.125 202 G CA 0.910 45.968 45.100 -0.069 0.000 0.775 202 G HN 0.363 nan 8.290 nan 0.000 0.548 203 S N -0.082 115.536 115.700 -0.137 0.000 2.512 203 S HA 0.511 4.981 4.470 0.001 0.000 0.216 203 S C 1.299 175.843 174.600 -0.093 0.000 1.006 203 S CA 0.051 58.194 58.200 -0.094 0.000 0.915 203 S CB 0.508 63.651 63.200 -0.094 0.000 0.824 203 S HN 0.591 nan 8.310 nan 0.000 0.497 204 A N 2.240 124.973 122.820 -0.145 0.000 2.561 204 A HA 0.427 4.747 4.320 0.001 0.000 0.234 204 A C 0.237 177.839 177.584 0.030 0.000 1.055 204 A CA 0.513 52.529 52.037 -0.036 0.000 0.756 204 A CB 0.071 19.136 19.000 0.109 0.000 0.986 204 A HN 0.348 nan 8.150 nan 0.000 0.505 205 K N 1.050 121.485 120.400 0.058 0.000 2.557 205 K HA 0.288 4.609 4.320 0.001 0.000 0.261 205 K C -0.854 175.775 176.600 0.049 0.000 0.932 205 K CA -0.493 55.819 56.287 0.042 0.000 0.829 205 K CB 1.431 33.947 32.500 0.026 0.000 1.358 205 K HN 0.829 nan 8.250 nan 0.000 0.430 206 Q N 4.505 124.322 119.800 0.029 0.000 2.296 206 Q HA 0.207 4.548 4.340 0.001 0.000 0.263 206 Q C -1.029 174.970 176.000 -0.001 0.000 1.026 206 Q CA -0.266 55.552 55.803 0.026 0.000 0.912 206 Q CB 0.509 29.258 28.738 0.018 0.000 1.198 206 Q HN 0.475 nan 8.270 nan 0.000 0.407 207 L N 4.971 126.189 121.223 -0.008 0.000 2.265 207 L HA 0.376 4.717 4.340 0.001 0.000 0.288 207 L C -0.714 176.126 176.870 -0.050 0.000 1.058 207 L CA -0.814 53.996 54.840 -0.050 0.000 0.809 207 L CB 1.177 43.198 42.059 -0.063 0.000 1.179 207 L HN 0.428 nan 8.230 nan 0.000 0.429 208 V N 4.183 124.060 119.914 -0.061 0.000 2.384 208 V HA 0.319 4.440 4.120 0.001 0.000 0.287 208 V C 0.490 176.548 176.094 -0.061 0.000 1.020 208 V CA -0.793 61.478 62.300 -0.048 0.000 0.850 208 V CB 1.592 33.394 31.823 -0.036 0.000 0.987 208 V HN 0.721 nan 8.190 nan 0.000 0.436 209 R N 2.960 123.430 120.500 -0.050 0.000 2.537 209 R HA 0.250 4.591 4.340 0.001 0.000 0.281 209 R C 1.320 177.592 176.300 -0.048 0.000 0.988 209 R CA 1.467 57.537 56.100 -0.050 0.000 1.077 209 R CB -0.016 30.263 30.300 -0.035 0.000 0.932 209 R HN 1.190 nan 8.270 nan 0.000 0.409 210 G N 2.983 111.750 108.800 -0.055 0.000 2.217 210 G HA2 -0.273 3.688 3.960 0.001 0.000 0.246 210 G HA3 -0.273 3.688 3.960 0.001 0.000 0.246 210 G C -0.222 174.645 174.900 -0.056 0.000 0.990 210 G CA 0.230 45.302 45.100 -0.048 0.000 0.627 210 G HN 0.642 nan 8.290 nan 0.000 0.522 211 E N 2.168 122.326 120.200 -0.071 0.000 2.227 211 E HA 0.448 4.799 4.350 0.001 0.000 0.282 211 E C -2.197 174.337 176.600 -0.110 0.000 1.015 211 E CA -1.713 54.642 56.400 -0.075 0.000 0.823 211 E CB 1.695 31.353 29.700 -0.069 0.000 1.081 211 E HN 0.260 nan 8.360 nan 0.000 0.396 212 P HA 0.168 nan 4.420 nan 0.000 0.277 212 P C -0.875 176.337 177.300 -0.147 0.000 1.240 212 P CA -0.445 62.583 63.100 -0.119 0.000 0.798 212 P CB 0.962 32.622 31.700 -0.066 0.000 0.979 213 N N -0.269 118.304 118.700 -0.213 0.000 2.262 213 N HA 0.260 5.001 4.740 0.001 0.000 0.295 213 N C -0.709 174.765 175.510 -0.061 0.000 1.161 213 N CA -0.644 52.292 53.050 -0.188 0.000 0.767 213 N CB 2.570 40.849 38.487 -0.346 0.000 1.499 213 N HN 0.252 nan 8.380 nan 0.000 0.476 214 V N 0.104 119.963 119.914 -0.091 0.000 2.673 214 V HA 0.084 4.204 4.120 0.001 0.000 0.303 214 V C 1.240 177.269 176.094 -0.108 0.000 1.046 214 V CA 0.159 62.304 62.300 -0.258 0.000 1.126 214 V CB 0.604 31.926 31.823 -0.836 0.000 0.934 214 V HN 0.815 nan 8.190 nan 0.000 0.487 215 S N 2.767 118.429 115.700 -0.063 0.000 2.593 215 S HA 0.036 4.506 4.470 0.001 0.000 0.217 215 S C 1.001 175.583 174.600 -0.029 0.000 0.966 215 S CA 0.576 58.784 58.200 0.012 0.000 0.914 215 S CB -0.693 62.560 63.200 0.088 0.000 0.776 215 S HN 1.178 nan 8.310 nan 0.000 0.523 216 Y N 1.452 121.769 120.300 0.030 0.000 2.470 216 Y HA 0.577 5.128 4.550 0.001 0.000 0.284 216 Y C 0.223 176.123 175.900 0.001 0.000 1.188 216 Y CA -2.193 55.910 58.100 0.006 0.000 1.269 216 Y CB -1.192 37.275 38.460 0.013 0.000 1.094 216 Y HN 0.245 nan 8.280 nan 0.000 0.518 217 I N -1.881 118.657 120.570 -0.054 0.000 3.110 217 I HA 0.531 4.702 4.170 0.001 0.000 0.314 217 I C 0.534 176.647 176.117 -0.007 0.000 1.020 217 I CA -1.731 59.560 61.300 -0.015 0.000 1.169 217 I CB 0.330 38.290 38.000 -0.066 0.000 1.437 217 I HN 0.183 nan 8.210 nan 0.000 0.595 218 C N 1.435 120.749 119.300 0.022 0.000 0.168 218 C HA -0.070 4.391 4.460 0.001 0.000 0.017 218 C C 0.377 175.413 174.990 0.077 0.000 0.171 218 C CA 0.096 59.145 59.018 0.051 0.000 0.499 218 C CB -2.016 25.739 27.740 0.025 0.000 3.212 218 C HN 1.087 nan 8.230 nan 0.000 1.118 219 S N 4.690 120.467 115.700 0.128 0.000 2.586 219 S HA 0.504 4.974 4.470 0.001 0.000 0.274 219 S C 0.132 174.814 174.600 0.138 0.000 1.281 219 S CA -0.515 57.762 58.200 0.128 0.000 1.035 219 S CB 1.196 64.478 63.200 0.137 0.000 0.962 219 S HN 0.893 nan 8.310 nan 0.000 0.512 220 R N 1.245 121.733 120.500 -0.021 0.000 2.500 220 R HA -0.127 4.214 4.340 0.001 0.000 0.281 220 R C -0.543 175.580 176.300 -0.294 0.000 0.953 220 R CA 0.914 56.906 56.100 -0.181 0.000 1.108 220 R CB -0.279 29.803 30.300 -0.363 0.000 0.901 220 R HN 0.803 nan 8.270 nan 0.000 0.410 221 Y N 1.509 121.738 120.300 -0.118 0.000 4.936 221 Y HA -0.293 4.258 4.550 0.001 0.000 0.266 221 Y C -0.307 175.221 175.900 -0.620 0.000 0.909 221 Y CA 1.017 58.893 58.100 -0.372 0.000 1.828 221 Y CB -2.443 35.578 38.460 -0.731 0.000 1.283 221 Y HN 0.768 nan 8.280 nan 0.000 0.511 222 Y N -1.145 119.359 120.300 0.340 0.000 2.499 222 Y HA 0.335 4.886 4.550 0.001 0.000 0.253 222 Y C 0.999 177.121 175.900 0.369 0.000 1.105 222 Y CA -1.094 57.207 58.100 0.334 0.000 1.240 222 Y CB 0.353 38.940 38.460 0.211 0.000 1.289 222 Y HN -0.141 nan 8.280 nan 0.000 0.534 223 R N 1.762 122.444 120.500 0.303 0.000 2.449 223 R HA 0.463 4.804 4.340 0.001 0.000 0.296 223 R C 0.352 176.576 176.300 -0.127 0.000 1.047 223 R CA -0.002 56.161 56.100 0.105 0.000 1.018 223 R CB 0.501 30.801 30.300 -0.001 0.000 0.962 223 R HN 0.130 nan 8.270 nan 0.000 0.428 224 A N 5.775 128.387 122.820 -0.347 0.000 2.483 224 A HA 0.134 4.454 4.320 0.001 0.000 0.238 224 A C -1.172 175.958 177.584 -0.757 0.000 1.070 224 A CA -1.252 50.200 52.037 -0.975 0.000 0.770 224 A CB 0.035 18.776 19.000 -0.431 0.000 1.008 224 A HN 0.593 nan 8.150 nan 0.000 0.497 225 P HA -0.229 nan 4.420 nan 0.000 0.218 225 P C 1.080 178.298 177.300 -0.137 0.000 1.148 225 P CA 1.642 64.459 63.100 -0.471 0.000 0.822 225 P CB 0.042 31.559 31.700 -0.304 0.000 0.784 226 E N 0.718 120.874 120.200 -0.074 0.000 2.153 226 E HA -0.140 4.210 4.350 0.001 0.000 0.194 226 E C 2.156 178.769 176.600 0.022 0.000 0.988 226 E CA 0.958 57.403 56.400 0.076 0.000 0.811 226 E CB -1.269 28.470 29.700 0.065 0.000 0.746 226 E HN 0.295 nan 8.360 nan 0.000 0.466 227 L N 0.539 121.685 121.223 -0.128 0.000 2.072 227 L HA -0.072 4.269 4.340 0.001 0.000 0.205 227 L C 2.848 179.657 176.870 -0.102 0.000 1.079 227 L CA 0.900 55.650 54.840 -0.150 0.000 0.752 227 L CB -0.425 41.487 42.059 -0.246 0.000 0.906 227 L HN 0.043 nan 8.230 nan 0.000 0.436 228 I N -0.696 119.765 120.570 -0.181 0.000 2.208 228 I HA -0.316 3.854 4.170 0.001 0.000 0.245 228 I C 2.132 178.125 176.117 -0.206 0.000 1.097 228 I CA 1.511 62.669 61.300 -0.237 0.000 1.363 228 I CB -0.363 37.406 38.000 -0.385 0.000 1.051 228 I HN 0.107 nan 8.210 nan 0.000 0.413 229 F N 1.174 121.083 119.950 -0.068 0.000 2.722 229 F HA 0.071 4.598 4.527 0.001 0.000 0.298 229 F C 1.882 177.670 175.800 -0.019 0.000 1.175 229 F CA 0.910 58.883 58.000 -0.045 0.000 1.462 229 F CB -0.776 38.191 39.000 -0.054 0.000 1.111 229 F HN 0.255 nan 8.300 nan 0.000 0.592 230 G N -0.047 108.833 108.800 0.132 0.000 2.137 230 G HA2 -0.105 3.856 3.960 0.001 0.000 0.237 230 G HA3 -0.105 3.856 3.960 0.001 0.000 0.237 230 G C 0.362 175.333 174.900 0.118 0.000 1.002 230 G CA -0.159 45.006 45.100 0.108 0.000 0.702 230 G HN 0.649 nan 8.290 nan 0.000 0.515 231 A N -0.034 122.869 122.820 0.138 0.000 2.462 231 A HA 0.695 5.015 4.320 0.001 0.000 0.243 231 A C 1.481 179.201 177.584 0.227 0.000 1.076 231 A CA 1.409 53.539 52.037 0.154 0.000 0.773 231 A CB 0.379 19.479 19.000 0.166 0.000 1.010 231 A HN 1.588 nan 8.150 nan 0.000 0.493 232 T N -1.954 112.675 114.554 0.125 0.000 3.040 232 T HA 0.109 4.460 4.350 0.001 0.000 0.266 232 T C 0.253 174.859 174.700 -0.156 0.000 1.005 232 T CA 0.575 62.695 62.100 0.034 0.000 0.906 232 T CB 0.000 68.871 68.868 0.005 0.000 1.082 232 T HN 0.666 nan 8.240 nan 0.000 0.531 233 D N 1.090 121.440 120.400 -0.083 0.000 2.427 233 D HA 0.081 4.722 4.640 0.001 0.000 0.224 233 D C 0.374 176.602 176.300 -0.119 0.000 1.157 233 D CA -0.810 53.112 54.000 -0.131 0.000 0.828 233 D CB -1.000 39.770 40.800 -0.050 0.000 0.974 233 D HN 0.632 nan 8.370 nan 0.000 0.498 234 Y N 0.577 120.870 120.300 -0.012 0.000 2.385 234 Y HA 0.443 4.993 4.550 0.001 0.000 0.346 234 Y C 0.985 176.878 175.900 -0.012 0.000 1.270 234 Y CA -0.855 57.241 58.100 -0.007 0.000 1.472 234 Y CB 0.047 38.504 38.460 -0.005 0.000 1.354 234 Y HN -0.053 nan 8.280 nan 0.000 0.611 235 T N -2.667 112.010 114.554 0.205 0.000 2.844 235 T HA 0.316 4.667 4.350 0.001 0.000 0.274 235 T C 0.774 175.557 174.700 0.139 0.000 0.991 235 T CA -0.418 61.739 62.100 0.095 0.000 0.983 235 T CB 0.997 69.892 68.868 0.045 0.000 1.310 235 T HN 0.632 nan 8.240 nan 0.000 0.596 236 S N 0.685 116.370 115.700 -0.025 0.000 2.469 236 S HA -0.065 4.406 4.470 0.001 0.000 0.238 236 S C 2.144 176.726 174.600 -0.030 0.000 0.998 236 S CA 1.092 59.178 58.200 -0.191 0.000 0.957 236 S CB -0.779 61.970 63.200 -0.752 0.000 0.764 236 S HN 0.881 nan 8.310 nan 0.000 0.514 237 S N 2.184 117.929 115.700 0.074 0.000 2.500 237 S HA -0.094 4.377 4.470 0.001 0.000 0.239 237 S C 1.757 176.494 174.600 0.228 0.000 0.989 237 S CA 0.833 59.137 58.200 0.173 0.000 0.951 237 S CB -1.014 62.281 63.200 0.159 0.000 0.759 237 S HN 0.772 nan 8.310 nan 0.000 0.523 238 I N -0.373 120.308 120.570 0.184 0.000 2.361 238 I HA -0.102 4.068 4.170 0.001 0.000 0.251 238 I C 1.580 177.847 176.117 0.250 0.000 1.133 238 I CA 1.675 63.074 61.300 0.164 0.000 1.413 238 I CB -0.522 37.472 38.000 -0.010 0.000 1.073 238 I HN -0.023 nan 8.210 nan 0.000 0.424 239 D N 1.395 121.952 120.400 0.263 0.000 2.178 239 D HA -0.091 4.550 4.640 0.001 0.000 0.202 239 D C 2.489 178.963 176.300 0.289 0.000 0.974 239 D CA 1.227 55.394 54.000 0.278 0.000 0.841 239 D CB -0.157 40.874 40.800 0.385 0.000 0.953 239 D HN 0.329 nan 8.370 nan 0.000 0.478 240 V N 0.737 120.860 119.914 0.349 0.000 2.358 240 V HA -0.169 3.951 4.120 0.001 0.000 0.246 240 V C 2.141 178.432 176.094 0.328 0.000 1.047 240 V CA 1.092 63.608 62.300 0.360 0.000 1.035 240 V CB -0.391 31.625 31.823 0.322 0.000 0.658 240 V HN 0.393 nan 8.190 nan 0.000 0.452 241 W N 1.193 122.605 121.300 0.186 0.000 2.354 241 W HA -0.213 4.448 4.660 0.001 0.000 0.315 241 W C 2.512 179.155 176.519 0.205 0.000 1.206 241 W CA 2.141 59.596 57.345 0.184 0.000 1.290 241 W CB -0.595 28.958 29.460 0.155 0.000 1.152 241 W HN 0.323 nan 8.180 nan 0.000 0.489 242 S N 1.108 117.077 115.700 0.449 0.000 2.374 242 S HA -0.204 4.266 4.470 0.001 0.000 0.227 242 S C 2.120 176.818 174.600 0.164 0.000 1.037 242 S CA 1.983 60.394 58.200 0.351 0.000 1.024 242 S CB -0.893 62.471 63.200 0.272 0.000 0.861 242 S HN 0.384 nan 8.310 nan 0.000 0.456 243 A N 1.428 124.300 122.820 0.086 0.000 1.933 243 A HA 0.093 4.414 4.320 0.001 0.000 0.218 243 A C 2.350 179.938 177.584 0.006 0.000 1.175 243 A CA 1.668 53.675 52.037 -0.051 0.000 0.628 243 A CB -1.381 17.506 19.000 -0.189 0.000 0.814 243 A HN 0.524 nan 8.150 nan 0.000 0.444 244 G N -0.894 107.931 108.800 0.042 0.000 2.422 244 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 244 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 244 G C 1.554 176.392 174.900 -0.104 0.000 1.146 244 G CA 1.309 46.374 45.100 -0.057 0.000 0.769 244 G HN 0.521 nan 8.290 nan 0.000 0.547 245 C N -0.137 119.114 119.300 -0.081 0.000 2.425 245 C HA 0.016 4.476 4.460 0.001 0.000 0.277 245 C C 3.063 178.125 174.990 0.119 0.000 1.280 245 C CA 0.683 59.704 59.018 0.004 0.000 1.744 245 C CB -0.844 27.013 27.740 0.196 0.000 1.989 245 C HN 0.295 nan 8.230 nan 0.000 0.491 246 V N 0.861 120.863 119.914 0.147 0.000 2.307 246 V HA -0.175 3.945 4.120 0.001 0.000 0.245 246 V C 2.356 178.481 176.094 0.052 0.000 1.045 246 V CA 1.895 64.260 62.300 0.108 0.000 1.024 246 V CB -0.807 31.010 31.823 -0.010 0.000 0.651 246 V HN 0.512 nan 8.190 nan 0.000 0.449 247 L N 1.294 122.525 121.223 0.012 0.000 1.989 247 L HA -0.137 4.204 4.340 0.001 0.000 0.211 247 L C 2.460 179.312 176.870 -0.031 0.000 1.071 247 L CA 2.608 57.441 54.840 -0.012 0.000 0.749 247 L CB -1.085 40.950 42.059 -0.041 0.000 0.890 247 L HN 0.210 nan 8.230 nan 0.000 0.431 248 A N -0.878 121.937 122.820 -0.008 0.000 1.908 248 A HA -0.288 4.033 4.320 0.001 0.000 0.218 248 A C 2.341 179.999 177.584 0.123 0.000 1.181 248 A CA 1.888 54.002 52.037 0.130 0.000 0.627 248 A CB -0.819 18.237 19.000 0.093 0.000 0.818 248 A HN 0.678 nan 8.150 nan 0.000 0.445 249 E N -0.202 120.025 120.200 0.045 0.000 2.077 249 E HA -0.141 4.210 4.350 0.001 0.000 0.193 249 E C 1.895 178.526 176.600 0.052 0.000 0.989 249 E CA 1.002 57.425 56.400 0.039 0.000 0.800 249 E CB -0.199 29.551 29.700 0.083 0.000 0.746 249 E HN 0.639 nan 8.360 nan 0.000 0.452 250 L N 0.495 121.749 121.223 0.052 0.000 2.141 250 L HA -0.165 4.176 4.340 0.001 0.000 0.209 250 L C 2.453 179.336 176.870 0.022 0.000 1.094 250 L CA 0.673 55.535 54.840 0.037 0.000 0.763 250 L CB -0.258 41.834 42.059 0.055 0.000 0.908 250 L HN 0.267 nan 8.230 nan 0.000 0.437 251 L N -0.815 120.424 121.223 0.025 0.000 2.072 251 L HA -0.173 4.167 4.340 0.001 0.000 0.205 251 L C 2.371 179.323 176.870 0.137 0.000 1.079 251 L CA 1.035 55.886 54.840 0.018 0.000 0.752 251 L CB -0.263 41.700 42.059 -0.160 0.000 0.906 251 L HN 0.245 nan 8.230 nan 0.000 0.436 252 L N -0.848 120.485 121.223 0.183 0.000 2.209 252 L HA 0.079 4.420 4.340 0.001 0.000 0.207 252 L C 1.604 178.505 176.870 0.052 0.000 1.094 252 L CA 0.900 55.815 54.840 0.126 0.000 0.790 252 L CB -0.381 41.702 42.059 0.040 0.000 0.932 252 L HN 0.484 nan 8.230 nan 0.000 0.447 253 G N -0.011 108.812 108.800 0.038 0.000 2.157 253 G HA2 -0.231 3.729 3.960 0.001 0.000 0.239 253 G HA3 -0.231 3.729 3.960 0.001 0.000 0.239 253 G C 0.073 174.973 174.900 0.000 0.000 0.982 253 G CA 0.337 45.453 45.100 0.027 0.000 0.650 253 G HN 0.496 nan 8.290 nan 0.000 0.527 254 Q N -1.528 118.258 119.800 -0.024 0.000 2.522 254 Q HA 0.644 4.984 4.340 0.001 0.000 0.285 254 Q C -3.385 172.544 176.000 -0.119 0.000 0.982 254 Q CA -2.222 53.540 55.803 -0.067 0.000 0.805 254 Q CB 1.477 30.165 28.738 -0.083 0.000 1.457 254 Q HN 0.087 nan 8.270 nan 0.000 0.394 255 P HA 0.063 nan 4.420 nan 0.000 0.265 255 P C -0.068 177.025 177.300 -0.345 0.000 1.193 255 P CA 0.079 62.986 63.100 -0.321 0.000 0.765 255 P CB 0.566 31.837 31.700 -0.715 0.000 0.823 256 I N 1.605 121.939 120.570 -0.395 0.000 2.928 256 I HA 0.009 4.179 4.170 0.001 0.000 0.266 256 I C -0.221 175.523 176.117 -0.621 0.000 1.234 256 I CA 0.824 61.778 61.300 -0.576 0.000 1.483 256 I CB 0.156 37.663 38.000 -0.822 0.000 1.097 256 I HN 0.103 nan 8.210 nan 0.000 0.455 257 F N 2.352 122.212 119.950 -0.150 0.000 2.769 257 F HA 0.475 5.003 4.527 0.001 0.000 0.358 257 F C -2.447 173.284 175.800 -0.115 0.000 1.285 257 F CA -3.056 54.899 58.000 -0.075 0.000 1.199 257 F CB 0.031 39.068 39.000 0.061 0.000 1.558 257 F HN -0.112 nan 8.300 nan 0.000 0.583 258 P HA 0.727 nan 4.420 nan 0.000 0.281 258 P C -0.161 177.225 177.300 0.144 0.000 1.281 258 P CA -0.498 62.525 63.100 -0.128 0.000 0.811 258 P CB 2.365 33.889 31.700 -0.294 0.000 1.154 259 G N 0.055 109.019 108.800 0.274 0.000 2.277 259 G HA2 0.038 3.999 3.960 0.001 0.000 0.272 259 G HA3 0.038 3.999 3.960 0.001 0.000 0.272 259 G C -0.477 174.515 174.900 0.153 0.000 1.692 259 G CA -0.499 44.700 45.100 0.165 0.000 0.926 259 G HN 0.332 nan 8.290 nan 0.000 0.720 260 D N -0.177 120.274 120.400 0.084 0.000 2.349 260 D HA 0.166 4.806 4.640 0.001 0.000 0.215 260 D C 1.541 177.847 176.300 0.009 0.000 1.016 260 D CA 1.352 55.374 54.000 0.037 0.000 0.870 260 D CB 0.645 41.464 40.800 0.032 0.000 0.917 260 D HN 0.739 nan 8.370 nan 0.000 0.524 261 S N -2.004 113.703 115.700 0.012 0.000 2.632 261 S HA 0.571 5.041 4.470 0.001 0.000 0.289 261 S C 1.290 175.877 174.600 -0.022 0.000 1.115 261 S CA -0.409 57.785 58.200 -0.009 0.000 0.889 261 S CB 1.889 65.083 63.200 -0.010 0.000 1.116 261 S HN -0.046 nan 8.310 nan 0.000 0.486 262 G N 0.821 109.593 108.800 -0.047 0.000 2.446 262 G HA2 -0.140 3.820 3.960 0.001 0.000 0.217 262 G HA3 -0.140 3.820 3.960 0.001 0.000 0.217 262 G C 1.216 176.051 174.900 -0.109 0.000 1.168 262 G CA 1.057 46.101 45.100 -0.093 0.000 0.771 262 G HN 0.678 nan 8.290 nan 0.000 0.551 263 V N 1.268 121.136 119.914 -0.078 0.000 2.282 263 V HA -0.197 3.923 4.120 0.001 0.000 0.249 263 V C 2.646 178.713 176.094 -0.045 0.000 1.057 263 V CA 2.454 64.716 62.300 -0.063 0.000 1.032 263 V CB -0.397 31.406 31.823 -0.033 0.000 0.645 263 V HN 0.309 nan 8.190 nan 0.000 0.447 264 D N -0.856 119.532 120.400 -0.021 0.000 2.144 264 D HA -0.170 4.471 4.640 0.001 0.000 0.199 264 D C 2.321 178.625 176.300 0.007 0.000 0.984 264 D CA 1.158 55.158 54.000 0.001 0.000 0.834 264 D CB -0.211 40.600 40.800 0.020 0.000 0.955 264 D HN 0.541 nan 8.370 nan 0.000 0.465 265 Q N -0.335 119.465 119.800 0.000 0.000 2.050 265 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 265 Q C 2.015 177.979 176.000 -0.061 0.000 0.980 265 Q CA 0.599 56.409 55.803 0.012 0.000 0.840 265 Q CB -0.022 28.722 28.738 0.010 0.000 0.898 265 Q HN 0.151 nan 8.270 nan 0.000 0.424 266 L N -0.057 121.095 121.223 -0.119 0.000 2.083 266 L HA -0.159 4.181 4.340 0.001 0.000 0.209 266 L C 2.208 179.037 176.870 -0.068 0.000 1.083 266 L CA 1.356 56.110 54.840 -0.144 0.000 0.752 266 L CB -0.892 41.043 42.059 -0.206 0.000 0.899 266 L HN 0.099 nan 8.230 nan 0.000 0.433 267 V N -0.626 119.264 119.914 -0.039 0.000 2.343 267 V HA -0.244 3.877 4.120 0.001 0.000 0.247 267 V C 2.553 178.644 176.094 -0.006 0.000 1.051 267 V CA 1.440 63.732 62.300 -0.013 0.000 1.036 267 V CB -0.448 31.372 31.823 -0.005 0.000 0.654 267 V HN 0.412 nan 8.190 nan 0.000 0.451 268 E N -0.109 120.098 120.200 0.011 0.000 2.110 268 E HA -0.145 4.206 4.350 0.001 0.000 0.193 268 E C 2.143 178.779 176.600 0.060 0.000 0.988 268 E CA 1.272 57.719 56.400 0.079 0.000 0.804 268 E CB -0.255 29.545 29.700 0.166 0.000 0.745 268 E HN 0.588 nan 8.360 nan 0.000 0.458 269 I N 0.669 121.121 120.570 -0.196 0.000 2.202 269 I HA -0.245 3.926 4.170 0.001 0.000 0.242 269 I C 2.432 178.454 176.117 -0.158 0.000 1.091 269 I CA 0.865 61.841 61.300 -0.540 0.000 1.368 269 I CB -0.250 37.406 38.000 -0.574 0.000 1.058 269 I HN 0.018 nan 8.210 nan 0.000 0.410 270 I N 0.719 121.281 120.570 -0.013 0.000 2.264 270 I HA -0.302 3.869 4.170 0.001 0.000 0.248 270 I C 2.357 178.482 176.117 0.012 0.000 1.111 270 I CA 1.433 62.776 61.300 0.072 0.000 1.382 270 I CB -0.347 37.695 38.000 0.070 0.000 1.060 270 I HN 0.169 nan 8.210 nan 0.000 0.418 271 K N -0.018 120.373 120.400 -0.015 0.000 2.280 271 K HA -0.144 4.177 4.320 0.001 0.000 0.202 271 K C 1.933 178.474 176.600 -0.098 0.000 1.047 271 K CA 1.527 57.790 56.287 -0.040 0.000 0.942 271 K CB -0.007 32.475 32.500 -0.030 0.000 0.739 271 K HN 0.415 nan 8.250 nan 0.000 0.457 272 V N -1.593 118.243 119.914 -0.130 0.000 2.806 272 V HA 0.036 4.156 4.120 0.001 0.000 0.239 272 V C 1.512 177.373 176.094 -0.387 0.000 1.113 272 V CA 0.412 62.512 62.300 -0.332 0.000 1.137 272 V CB -0.088 31.444 31.823 -0.486 0.000 0.865 272 V HN 0.115 nan 8.190 nan 0.000 0.482 273 L N 1.732 122.825 121.223 -0.216 0.000 2.509 273 L HA 0.519 4.860 4.340 0.001 0.000 0.222 273 L C 1.339 178.254 176.870 0.075 0.000 1.123 273 L CA 0.813 55.591 54.840 -0.103 0.000 0.856 273 L CB -0.936 40.993 42.059 -0.216 0.000 0.985 273 L HN 0.722 nan 8.230 nan 0.000 0.456 274 G N 0.234 109.076 108.800 0.070 0.000 2.781 274 G HA2 -0.214 3.747 3.960 0.001 0.000 0.683 274 G HA3 -0.214 3.747 3.960 0.001 0.000 0.683 274 G C -0.192 174.823 174.900 0.192 0.000 1.390 274 G CA -0.636 44.526 45.100 0.104 0.000 0.850 274 G HN 0.006 nan 8.290 nan 0.000 0.557 275 T N 3.816 118.429 114.554 0.098 0.000 2.902 275 T HA 0.452 4.802 4.350 0.001 0.000 0.301 275 T C -1.331 173.346 174.700 -0.038 0.000 1.012 275 T CA 0.426 62.549 62.100 0.039 0.000 1.151 275 T CB 0.953 69.824 68.868 0.005 0.000 0.946 275 T HN 0.678 nan 8.240 nan 0.000 0.542 276 P HA 0.144 nan 4.420 nan 0.000 0.271 276 P C 0.324 177.479 177.300 -0.241 0.000 1.218 276 P CA -0.466 62.310 63.100 -0.540 0.000 0.780 276 P CB 0.297 31.383 31.700 -1.022 0.000 0.901 277 T N -1.703 112.757 114.554 -0.156 0.000 2.766 277 T HA 0.338 4.688 4.350 0.001 0.000 0.295 277 T C 1.722 176.348 174.700 -0.122 0.000 1.024 277 T CA 0.130 62.175 62.100 -0.092 0.000 1.018 277 T CB 0.228 69.074 68.868 -0.036 0.000 1.002 277 T HN 0.448 nan 8.240 nan 0.000 0.532 278 R N 0.330 120.775 120.500 -0.091 0.000 2.096 278 R HA 0.067 4.407 4.340 0.001 0.000 0.235 278 R C 2.726 178.968 176.300 -0.096 0.000 1.127 278 R CA 2.461 58.502 56.100 -0.099 0.000 0.968 278 R CB -2.163 28.095 30.300 -0.070 0.000 0.861 278 R HN 1.011 nan 8.270 nan 0.000 0.440 279 E N 0.849 121.009 120.200 -0.067 0.000 2.072 279 E HA -0.227 4.123 4.350 0.001 0.000 0.191 279 E C 2.100 178.665 176.600 -0.057 0.000 0.985 279 E CA 1.361 57.731 56.400 -0.048 0.000 0.801 279 E CB -0.565 29.123 29.700 -0.021 0.000 0.750 279 E HN 0.850 nan 8.360 nan 0.000 0.452 280 Q N -0.726 119.032 119.800 -0.069 0.000 2.124 280 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 280 Q C 2.658 178.573 176.000 -0.142 0.000 0.977 280 Q CA 2.168 57.928 55.803 -0.071 0.000 0.850 280 Q CB -0.659 28.024 28.738 -0.092 0.000 0.901 280 Q HN 0.732 nan 8.270 nan 0.000 0.429 281 I N 0.773 121.208 120.570 -0.225 0.000 2.226 281 I HA -0.241 3.930 4.170 0.001 0.000 0.245 281 I C 2.561 178.536 176.117 -0.236 0.000 1.100 281 I CA 2.488 63.593 61.300 -0.325 0.000 1.374 281 I CB -2.150 35.642 38.000 -0.346 0.000 1.057 281 I HN 0.388 nan 8.210 nan 0.000 0.413 282 R N 0.142 120.551 120.500 -0.151 0.000 2.081 282 R HA -0.185 4.155 4.340 0.001 0.000 0.235 282 R C 2.180 178.439 176.300 -0.069 0.000 1.131 282 R CA 1.756 57.794 56.100 -0.102 0.000 0.960 282 R CB -1.495 28.761 30.300 -0.072 0.000 0.856 282 R HN 0.824 nan 8.270 nan 0.000 0.436 283 E N -0.011 120.160 120.200 -0.049 0.000 2.051 283 E HA -0.088 4.262 4.350 0.001 0.000 0.192 283 E C 2.294 178.893 176.600 -0.002 0.000 0.991 283 E CA 1.811 58.205 56.400 -0.010 0.000 0.799 283 E CB -0.126 29.586 29.700 0.021 0.000 0.748 283 E HN 0.565 nan 8.360 nan 0.000 0.449 284 M N 0.028 119.615 119.600 -0.021 0.000 2.159 284 M HA -0.092 4.388 4.480 0.001 0.000 0.263 284 M C 0.842 177.135 176.300 -0.012 0.000 1.063 284 M CA 0.462 55.764 55.300 0.004 0.000 1.110 284 M CB -0.463 32.141 32.600 0.006 0.000 1.374 284 M HN 0.094 nan 8.290 nan 0.000 0.411 301 W N 1.793 123.107 121.300 0.024 0.000 2.358 301 W HA -0.113 4.548 4.660 0.001 0.000 0.303 301 W C 2.595 179.164 176.519 0.083 0.000 1.208 301 W CA 2.428 59.800 57.345 0.044 0.000 1.274 301 W CB -0.621 28.886 29.460 0.080 0.000 1.138 301 W HN 0.640 nan 8.180 nan 0.000 0.515 302 T N 0.382 115.122 114.554 0.310 0.000 2.759 302 T HA -0.215 4.136 4.350 0.001 0.000 0.269 302 T C 1.677 176.477 174.700 0.166 0.000 1.042 302 T CA 2.943 65.180 62.100 0.229 0.000 1.140 302 T CB -0.810 68.147 68.868 0.148 0.000 0.864 302 T HN 0.157 nan 8.240 nan 0.000 0.455 303 K N 0.854 121.305 120.400 0.084 0.000 2.365 303 K HA 0.421 4.741 4.320 0.001 0.000 0.199 303 K C 2.470 179.042 176.600 -0.047 0.000 1.045 303 K CA 1.002 57.300 56.287 0.018 0.000 0.962 303 K CB -0.843 31.649 32.500 -0.013 0.000 0.759 303 K HN 0.420 nan 8.250 nan 0.000 0.469 304 V N 0.329 120.176 119.914 -0.112 0.000 2.358 304 V HA 0.048 4.169 4.120 0.001 0.000 0.246 304 V C 0.874 176.698 176.094 -0.450 0.000 1.047 304 V CA 0.859 62.931 62.300 -0.380 0.000 1.035 304 V CB -0.559 30.899 31.823 -0.608 0.000 0.658 304 V HN 0.542 nan 8.190 nan 0.000 0.452 305 F N -0.095 119.877 119.950 0.035 0.000 2.450 305 F HA 0.554 5.081 4.527 0.001 0.000 0.328 305 F C 0.915 176.718 175.800 0.006 0.000 1.068 305 F CA -1.496 56.511 58.000 0.013 0.000 1.007 305 F CB 0.395 39.401 39.000 0.009 0.000 1.251 305 F HN -0.002 nan 8.300 nan 0.000 0.492 306 R N 0.882 121.509 120.500 0.211 0.000 2.698 306 R HA 0.122 4.462 4.340 0.001 0.000 0.266 306 R C -2.214 174.145 176.300 0.099 0.000 1.026 306 R CA -0.963 55.205 56.100 0.114 0.000 1.102 306 R CB -0.639 29.713 30.300 0.087 0.000 0.978 306 R HN 0.300 nan 8.270 nan 0.000 0.436 307 P HA -0.234 nan 4.420 nan 0.000 0.217 307 P C 0.448 177.774 177.300 0.044 0.000 1.162 307 P CA 1.649 64.779 63.100 0.051 0.000 0.901 307 P CB 0.085 31.806 31.700 0.036 0.000 0.793 308 R N -1.390 119.132 120.500 0.036 0.000 2.391 308 R HA 0.142 4.482 4.340 0.001 0.000 0.249 308 R C 0.076 176.385 176.300 0.013 0.000 0.957 308 R CA 0.001 56.115 56.100 0.023 0.000 1.093 308 R CB -0.523 29.788 30.300 0.017 0.000 1.156 308 R HN 0.147 nan 8.270 nan 0.000 0.526 309 T N 3.503 118.066 114.554 0.016 0.000 2.871 309 T HA 0.051 4.401 4.350 0.001 0.000 0.296 309 T C -2.251 172.420 174.700 -0.049 0.000 0.998 309 T CA -0.817 61.262 62.100 -0.035 0.000 1.162 309 T CB 0.668 69.497 68.868 -0.064 0.000 0.947 309 T HN -0.005 nan 8.240 nan 0.000 0.536 310 P HA 0.079 nan 4.420 nan 0.000 0.264 310 P C -1.658 175.604 177.300 -0.063 0.000 1.193 310 P CA -1.315 61.774 63.100 -0.018 0.000 0.763 310 P CB 0.159 31.896 31.700 0.062 0.000 0.810 311 P HA -0.193 nan 4.420 nan 0.000 0.217 311 P C 0.873 178.136 177.300 -0.062 0.000 1.148 311 P CA 1.543 64.619 63.100 -0.041 0.000 0.828 311 P CB 0.155 31.848 31.700 -0.011 0.000 0.783 312 E N 0.176 120.366 120.200 -0.017 0.000 2.150 312 E HA -0.066 4.284 4.350 0.001 0.000 0.193 312 E C 2.241 178.765 176.600 -0.127 0.000 0.985 312 E CA 1.312 57.737 56.400 0.042 0.000 0.814 312 E CB -1.086 28.695 29.700 0.134 0.000 0.752 312 E HN 0.218 nan 8.360 nan 0.000 0.466 313 A N 0.790 123.386 122.820 -0.374 0.000 1.898 313 A HA -0.140 4.181 4.320 0.001 0.000 0.216 313 A C 2.222 179.341 177.584 -0.775 0.000 1.181 313 A CA 1.158 52.584 52.037 -1.017 0.000 0.620 313 A CB -0.618 17.846 19.000 -0.893 0.000 0.819 313 A HN 0.192 nan 8.150 nan 0.000 0.442 314 I N -0.152 120.095 120.570 -0.539 0.000 2.179 314 I HA -0.270 3.901 4.170 0.001 0.000 0.242 314 I C 2.974 178.834 176.117 -0.428 0.000 1.088 314 I CA 1.098 62.142 61.300 -0.427 0.000 1.357 314 I CB -0.408 37.510 38.000 -0.136 0.000 1.051 314 I HN 0.341 nan 8.210 nan 0.000 0.409 315 A N 0.826 123.477 122.820 -0.283 0.000 1.902 315 A HA -0.219 4.102 4.320 0.001 0.000 0.217 315 A C 2.266 179.637 177.584 -0.355 0.000 1.181 315 A CA 1.590 53.502 52.037 -0.208 0.000 0.623 315 A CB -0.854 18.142 19.000 -0.007 0.000 0.818 315 A HN 0.377 nan 8.150 nan 0.000 0.443 316 L N 0.060 120.965 121.223 -0.529 0.000 1.989 316 L HA -0.204 4.136 4.340 0.001 0.000 0.211 316 L C 2.526 179.025 176.870 -0.619 0.000 1.071 316 L CA 2.244 56.577 54.840 -0.846 0.000 0.749 316 L CB -1.135 40.341 42.059 -0.972 0.000 0.890 316 L HN 0.488 nan 8.230 nan 0.000 0.431 317 C N -0.450 118.456 119.300 -0.657 0.000 2.398 317 C HA -0.189 4.272 4.460 0.001 0.000 0.276 317 C C 3.211 177.704 174.990 -0.829 0.000 1.222 317 C CA 1.344 59.946 59.018 -0.693 0.000 1.746 317 C CB -1.430 25.833 27.740 -0.796 0.000 2.039 317 C HN 0.825 nan 8.230 nan 0.000 0.470 318 S N 0.576 115.634 115.700 -1.070 0.000 2.440 318 S HA -0.136 4.334 4.470 0.001 0.000 0.238 318 S C 1.727 176.139 174.600 -0.314 0.000 1.010 318 S CA 1.170 58.834 58.200 -0.893 0.000 0.972 318 S CB -0.375 62.337 63.200 -0.813 0.000 0.774 318 S HN 0.577 nan 8.310 nan 0.000 0.501 319 R N 0.338 120.660 120.500 -0.295 0.000 2.280 319 R HA 0.413 4.754 4.340 0.001 0.000 0.195 319 R C 1.803 178.039 176.300 -0.107 0.000 0.935 319 R CA 0.238 56.248 56.100 -0.149 0.000 1.033 319 R CB -0.530 29.683 30.300 -0.145 0.000 0.964 319 R HN 0.475 nan 8.270 nan 0.000 0.489 320 L N -0.119 121.009 121.223 -0.159 0.000 2.269 320 L HA 0.172 4.512 4.340 0.001 0.000 0.200 320 L C 0.971 177.820 176.870 -0.036 0.000 1.069 320 L CA 0.377 55.175 54.840 -0.070 0.000 0.804 320 L CB -0.052 41.956 42.059 -0.084 0.000 0.987 320 L HN -0.057 nan 8.230 nan 0.000 0.468 321 L N 2.067 123.192 121.223 -0.164 0.000 2.423 321 L HA 0.161 4.501 4.340 0.001 0.000 0.249 321 L C -0.290 176.653 176.870 0.121 0.000 1.276 321 L CA 0.108 54.781 54.840 -0.280 0.000 1.199 321 L CB -0.448 41.482 42.059 -0.216 0.000 1.407 321 L HN 0.221 nan 8.230 nan 0.000 0.410 322 E N -0.156 120.230 120.200 0.310 0.000 2.212 322 E HA 0.164 4.515 4.350 0.001 0.000 0.268 322 E C -0.203 176.625 176.600 0.380 0.000 0.902 322 E CA -0.746 55.827 56.400 0.289 0.000 0.779 322 E CB 1.861 31.693 29.700 0.220 0.000 1.172 322 E HN 0.143 nan 8.360 nan 0.000 0.409 323 Y N 1.256 121.747 120.300 0.319 0.000 2.114 323 Y HA -0.139 4.411 4.550 0.001 0.000 0.284 323 Y C 1.448 177.429 175.900 0.135 0.000 1.143 323 Y CA 1.122 59.336 58.100 0.190 0.000 1.135 323 Y CB -0.417 38.120 38.460 0.129 0.000 0.980 323 Y HN 0.311 nan 8.280 nan 0.000 0.499 324 T N 3.557 118.294 114.554 0.304 0.000 2.761 324 T HA 0.009 4.359 4.350 0.001 0.000 0.287 324 T C -1.689 173.117 174.700 0.175 0.000 0.931 324 T CA -0.854 61.359 62.100 0.189 0.000 1.164 324 T CB 0.719 69.675 68.868 0.147 0.000 0.876 324 T HN 0.108 nan 8.240 nan 0.000 0.534 325 P HA -0.140 nan 4.420 nan 0.000 0.216 325 P C 1.844 179.221 177.300 0.129 0.000 1.150 325 P CA 1.078 64.267 63.100 0.148 0.000 0.843 325 P CB -0.124 31.649 31.700 0.122 0.000 0.787 326 T N -3.562 111.052 114.554 0.101 0.000 2.995 326 T HA 0.081 4.431 4.350 0.001 0.000 0.269 326 T C 1.799 176.549 174.700 0.083 0.000 1.091 326 T CA 0.898 63.046 62.100 0.081 0.000 1.128 326 T CB -0.907 67.997 68.868 0.060 0.000 0.891 326 T HN 0.007 nan 8.240 nan 0.000 0.492 327 A N 1.372 124.253 122.820 0.101 0.000 2.119 327 A HA 0.232 4.553 4.320 0.001 0.000 0.216 327 A C 1.423 179.063 177.584 0.093 0.000 1.152 327 A CA -0.231 51.862 52.037 0.095 0.000 0.708 327 A CB -0.355 18.712 19.000 0.111 0.000 0.805 327 A HN 0.517 nan 8.150 nan 0.000 0.460 328 R N -0.240 120.329 120.500 0.114 0.000 2.594 328 R HA 0.395 4.735 4.340 0.001 0.000 0.272 328 R C -0.483 175.858 176.300 0.068 0.000 1.074 328 R CA -0.419 55.745 56.100 0.107 0.000 1.105 328 R CB 0.381 30.780 30.300 0.165 0.000 1.008 328 R HN 0.322 nan 8.270 nan 0.000 0.472 329 L N 1.545 122.782 121.223 0.023 0.000 2.483 329 L HA 0.015 4.356 4.340 0.001 0.000 0.275 329 L C 1.220 178.097 176.870 0.013 0.000 1.220 329 L CA 0.184 55.018 54.840 -0.010 0.000 0.833 329 L CB 0.205 42.211 42.059 -0.089 0.000 1.102 329 L HN 0.767 nan 8.230 nan 0.000 0.490 330 T N -1.160 113.402 114.554 0.014 0.000 2.816 330 T HA 0.250 4.600 4.350 0.001 0.000 0.282 330 T C -1.903 172.797 174.700 -0.001 0.000 0.993 330 T CA -1.731 60.402 62.100 0.056 0.000 0.994 330 T CB 1.291 70.193 68.868 0.058 0.000 1.025 330 T HN 0.339 nan 8.240 nan 0.000 0.529 331 P HA -0.056 nan 4.420 nan 0.000 0.215 331 P C 1.651 178.916 177.300 -0.059 0.000 1.153 331 P CA 0.418 63.539 63.100 0.034 0.000 0.853 331 P CB -0.046 31.719 31.700 0.109 0.000 0.788 332 L N -0.155 121.058 121.223 -0.016 0.000 2.093 332 L HA -0.150 4.191 4.340 0.001 0.000 0.208 332 L C 2.087 178.923 176.870 -0.056 0.000 1.085 332 L CA 1.887 56.704 54.840 -0.038 0.000 0.755 332 L CB -1.081 40.957 42.059 -0.036 0.000 0.904 332 L HN -0.059 nan 8.230 nan 0.000 0.435 333 E N -0.942 119.229 120.200 -0.050 0.000 2.106 333 E HA -0.183 4.168 4.350 0.001 0.000 0.192 333 E C 2.206 178.787 176.600 -0.032 0.000 0.984 333 E CA 0.980 57.363 56.400 -0.029 0.000 0.806 333 E CB -0.258 29.431 29.700 -0.017 0.000 0.750 333 E HN 0.608 nan 8.360 nan 0.000 0.458 334 A N 0.708 123.416 122.820 -0.187 0.000 1.902 334 A HA -0.209 4.111 4.320 0.001 0.000 0.217 334 A C 2.392 180.001 177.584 0.041 0.000 1.181 334 A CA 1.198 53.036 52.037 -0.332 0.000 0.623 334 A CB -0.925 17.299 19.000 -1.294 0.000 0.818 334 A HN 0.379 nan 8.150 nan 0.000 0.443 335 C N -0.965 118.304 119.300 -0.051 0.000 2.413 335 C HA -0.005 4.455 4.460 0.001 0.000 0.277 335 C C 3.105 178.302 174.990 0.343 0.000 1.265 335 C CA 0.953 59.975 59.018 0.007 0.000 1.752 335 C CB -1.308 26.352 27.740 -0.135 0.000 1.998 335 C HN 0.685 nan 8.230 nan 0.000 0.489 336 A N -1.295 121.658 122.820 0.220 0.000 2.235 336 A HA 0.038 4.359 4.320 0.001 0.000 0.208 336 A C 0.658 178.382 177.584 0.233 0.000 1.172 336 A CA 0.280 52.436 52.037 0.198 0.000 0.786 336 A CB -0.737 18.305 19.000 0.070 0.000 0.804 336 A HN 0.792 nan 8.150 nan 0.000 0.479 337 H N 0.268 119.480 119.070 0.237 0.000 2.771 337 H HA 0.199 4.756 4.556 0.001 0.000 0.364 337 H C 1.719 177.128 175.328 0.135 0.000 1.133 337 H CA 0.742 56.875 56.048 0.140 0.000 1.423 337 H CB 0.933 30.740 29.762 0.075 0.000 1.425 337 H HN 0.246 nan 8.280 nan 0.000 0.606 338 S N 3.881 119.321 115.700 -0.434 0.000 2.442 338 S HA -0.206 4.265 4.470 0.001 0.000 0.236 338 S C 2.021 176.600 174.600 -0.035 0.000 1.007 338 S CA 0.809 58.889 58.200 -0.199 0.000 0.965 338 S CB -0.464 62.583 63.200 -0.256 0.000 0.773 338 S HN 0.669 nan 8.310 nan 0.000 0.504 339 F N 2.309 122.212 119.950 -0.079 0.000 2.202 339 F HA 0.072 4.600 4.527 0.001 0.000 0.301 339 F C 1.057 176.685 175.800 -0.287 0.000 1.082 339 F CA 0.502 58.367 58.000 -0.225 0.000 1.313 339 F CB -0.491 38.273 39.000 -0.393 0.000 1.024 339 F HN 0.189 nan 8.300 nan 0.000 0.495 340 F N 0.190 120.171 119.950 0.052 0.000 2.797 340 F HA 0.089 4.616 4.527 0.001 0.000 0.302 340 F C 1.812 177.574 175.800 -0.064 0.000 1.130 340 F CA -0.135 57.831 58.000 -0.056 0.000 1.387 340 F CB -0.985 38.139 39.000 0.206 0.000 1.107 340 F HN -0.107 nan 8.300 nan 0.000 0.577 341 D N 0.709 121.142 120.400 0.055 0.000 2.158 341 D HA -0.240 4.400 4.640 0.001 0.000 0.197 341 D C 2.174 178.471 176.300 -0.005 0.000 0.995 341 D CA 1.279 55.295 54.000 0.027 0.000 0.846 341 D CB -0.233 40.559 40.800 -0.012 0.000 0.941 341 D HN 0.427 nan 8.370 nan 0.000 0.456 342 E N 0.293 120.456 120.200 -0.063 0.000 2.160 342 E HA -0.157 4.193 4.350 0.001 0.000 0.195 342 E C 2.085 178.655 176.600 -0.050 0.000 0.991 342 E CA 0.572 56.926 56.400 -0.077 0.000 0.810 342 E CB -0.081 29.536 29.700 -0.138 0.000 0.742 342 E HN 0.278 nan 8.360 nan 0.000 0.466 343 L N -0.066 121.131 121.223 -0.043 0.000 2.275 343 L HA -0.078 4.262 4.340 0.001 0.000 0.215 343 L C 2.371 179.330 176.870 0.148 0.000 1.119 343 L CA 0.820 55.634 54.840 -0.044 0.000 0.790 343 L CB -0.232 41.695 42.059 -0.220 0.000 0.919 343 L HN 0.039 nan 8.230 nan 0.000 0.443 344 R N -0.511 120.081 120.500 0.154 0.000 2.310 344 R HA 0.018 4.358 4.340 0.001 0.000 0.202 344 R C 0.311 176.696 176.300 0.141 0.000 0.933 344 R CA -0.163 56.037 56.100 0.167 0.000 1.054 344 R CB -0.068 30.257 30.300 0.042 0.000 0.985 344 R HN 0.176 nan 8.270 nan 0.000 0.489 345 D N 1.606 122.053 120.400 0.079 0.000 2.383 345 D HA 0.007 4.647 4.640 0.001 0.000 0.252 345 D C -1.384 174.870 176.300 -0.076 0.000 1.166 345 D CA -1.881 52.121 54.000 0.004 0.000 0.879 345 D CB 1.485 42.266 40.800 -0.032 0.000 1.164 345 D HN -0.027 nan 8.370 nan 0.000 0.462 346 P HA -0.107 nan 4.420 nan 0.000 0.222 346 P C 0.164 177.273 177.300 -0.318 0.000 1.147 346 P CA 1.004 63.712 63.100 -0.653 0.000 0.790 346 P CB 0.237 31.578 31.700 -0.600 0.000 0.780 347 N N -0.799 117.796 118.700 -0.175 0.000 2.322 347 N HA 0.072 4.812 4.740 0.001 0.000 0.194 347 N C 0.229 175.686 175.510 -0.089 0.000 1.126 347 N CA -0.292 52.689 53.050 -0.115 0.000 0.845 347 N CB 0.255 38.688 38.487 -0.089 0.000 0.976 347 N HN -0.040 nan 8.380 nan 0.000 0.475 348 V N 1.677 121.542 119.914 -0.081 0.000 2.585 348 V HA 0.057 4.178 4.120 0.001 0.000 0.296 348 V C -0.348 175.705 176.094 -0.068 0.000 1.035 348 V CA 0.435 62.692 62.300 -0.072 0.000 1.084 348 V CB 0.492 32.278 31.823 -0.062 0.000 0.953 348 V HN 0.101 nan 8.190 nan 0.000 0.483 349 K N 5.602 125.955 120.400 -0.078 0.000 2.482 349 K HA 0.523 4.844 4.320 0.001 0.000 0.257 349 K C -0.872 175.672 176.600 -0.094 0.000 0.969 349 K CA -0.758 55.487 56.287 -0.069 0.000 0.842 349 K CB 2.157 34.625 32.500 -0.054 0.000 1.359 349 K HN 0.578 nan 8.250 nan 0.000 0.441 350 L N 2.274 123.452 121.223 -0.075 0.000 2.467 350 L HA 0.078 4.419 4.340 0.001 0.000 0.270 350 L C -1.209 175.617 176.870 -0.074 0.000 1.205 350 L CA -1.426 53.361 54.840 -0.090 0.000 0.828 350 L CB 0.107 42.165 42.059 -0.002 0.000 1.101 350 L HN 0.305 nan 8.230 nan 0.000 0.479 351 P HA -0.183 nan 4.420 nan 0.000 0.217 351 P C 0.543 177.844 177.300 0.002 0.000 1.148 351 P CA 1.422 64.493 63.100 -0.049 0.000 0.834 351 P CB -0.057 31.642 31.700 -0.001 0.000 0.783 352 N N -2.072 116.647 118.700 0.032 0.000 2.322 352 N HA 0.082 4.822 4.740 0.001 0.000 0.216 352 N C 1.109 176.629 175.510 0.015 0.000 1.144 352 N CA 0.541 53.611 53.050 0.034 0.000 0.830 352 N CB -0.206 38.315 38.487 0.057 0.000 1.034 352 N HN 0.081 nan 8.380 nan 0.000 0.484 353 G N 1.363 110.163 108.800 -0.001 0.000 2.396 353 G HA2 -0.355 3.605 3.960 0.001 0.000 0.242 353 G HA3 -0.355 3.605 3.960 0.001 0.000 0.242 353 G C 0.366 175.262 174.900 -0.007 0.000 1.069 353 G CA 0.028 45.124 45.100 -0.008 0.000 0.633 353 G HN 0.459 nan 8.290 nan 0.000 0.517 354 R N 1.208 121.711 120.500 0.004 0.000 2.861 354 R HA 0.344 4.685 4.340 0.001 0.000 0.268 354 R C -0.078 176.218 176.300 -0.007 0.000 1.027 354 R CA 0.173 56.275 56.100 0.004 0.000 1.163 354 R CB 0.157 30.468 30.300 0.018 0.000 1.060 354 R HN 0.292 nan 8.270 nan 0.000 0.483 355 D N 0.581 120.976 120.400 -0.007 0.000 2.344 355 D HA 0.050 4.690 4.640 0.001 0.000 0.244 355 D C 0.041 176.328 176.300 -0.021 0.000 1.134 355 D CA 0.081 54.072 54.000 -0.015 0.000 0.930 355 D CB 0.868 41.662 40.800 -0.009 0.000 1.175 355 D HN 0.474 nan 8.370 nan 0.000 0.437 356 T N -0.828 113.704 114.554 -0.037 0.000 2.860 356 T HA 0.388 4.739 4.350 0.001 0.000 0.299 356 T C -2.072 172.590 174.700 -0.062 0.000 1.045 356 T CA -1.254 60.812 62.100 -0.058 0.000 1.071 356 T CB 0.683 69.495 68.868 -0.093 0.000 0.985 356 T HN 0.155 nan 8.240 nan 0.000 0.537 357 P HA 0.330 nan 4.420 nan 0.000 0.275 357 P C -0.431 176.782 177.300 -0.144 0.000 1.270 357 P CA -0.659 62.395 63.100 -0.077 0.000 0.791 357 P CB 0.024 31.695 31.700 -0.048 0.000 1.089 358 A N 0.583 123.313 122.820 -0.150 0.000 2.524 358 A HA 0.195 4.516 4.320 0.001 0.000 0.250 358 A C 0.941 178.328 177.584 -0.328 0.000 1.078 358 A CA 0.175 52.085 52.037 -0.211 0.000 0.761 358 A CB -0.988 17.907 19.000 -0.175 0.000 1.012 358 A HN 0.560 nan 8.150 nan 0.000 0.500 359 L N 1.212 122.088 121.223 -0.579 0.000 2.948 359 L HA 0.215 4.555 4.340 0.001 0.000 0.259 359 L C 0.227 176.638 176.870 -0.765 0.000 1.136 359 L CA 0.309 54.690 54.840 -0.765 0.000 0.959 359 L CB 0.250 41.570 42.059 -1.232 0.000 1.370 359 L HN 0.763 nan 8.230 nan 0.000 0.552 360 F N -0.679 119.224 119.950 -0.078 0.000 2.706 360 F HA 0.180 4.707 4.527 0.001 0.000 0.313 360 F C 1.113 176.903 175.800 -0.016 0.000 1.096 360 F CA -0.976 57.040 58.000 0.028 0.000 1.219 360 F CB -0.315 38.736 39.000 0.086 0.000 1.051 360 F HN 0.068 nan 8.300 nan 0.000 0.568 361 N N 1.316 119.971 118.700 -0.075 0.000 3.167 361 N HA -0.064 4.677 4.740 0.001 0.000 0.318 361 N C -0.622 174.828 175.510 -0.099 0.000 1.268 361 N CA -0.027 52.991 53.050 -0.053 0.000 1.197 361 N CB -1.216 37.207 38.487 -0.107 0.000 1.464 361 N HN 0.021 nan 8.380 nan 0.000 0.555 362 F N 0.834 120.834 119.950 0.084 0.000 2.484 362 F HA 0.151 4.679 4.527 0.001 0.000 0.360 362 F C 1.780 177.622 175.800 0.071 0.000 1.101 362 F CA -0.271 57.781 58.000 0.087 0.000 1.251 362 F CB 0.619 39.681 39.000 0.103 0.000 1.132 362 F HN 0.120 nan 8.300 nan 0.000 0.570 363 T N -2.225 112.489 114.554 0.265 0.000 2.897 363 T HA 0.237 4.588 4.350 0.001 0.000 0.278 363 T C 1.275 176.079 174.700 0.173 0.000 0.981 363 T CA -0.036 62.176 62.100 0.186 0.000 0.973 363 T CB 1.306 70.277 68.868 0.172 0.000 1.092 363 T HN 0.697 nan 8.240 nan 0.000 0.543 364 T N -1.756 112.866 114.554 0.113 0.000 2.821 364 T HA -0.183 4.168 4.350 0.001 0.000 0.267 364 T C 1.929 176.660 174.700 0.051 0.000 1.046 364 T CA 1.398 63.541 62.100 0.072 0.000 1.139 364 T CB -0.618 68.279 68.868 0.049 0.000 0.871 364 T HN 0.586 nan 8.240 nan 0.000 0.454 365 Q N 1.628 121.461 119.800 0.056 0.000 2.045 365 Q HA -0.141 4.199 4.340 0.001 0.000 0.206 365 Q C 2.263 178.248 176.000 -0.024 0.000 0.991 365 Q CA 2.334 58.118 55.803 -0.031 0.000 0.851 365 Q CB -0.650 28.085 28.738 -0.005 0.000 0.911 365 Q HN 0.776 nan 8.270 nan 0.000 0.418 366 E N -0.854 119.430 120.200 0.140 0.000 2.118 366 E HA -0.153 4.198 4.350 0.001 0.000 0.195 366 E C 1.617 178.301 176.600 0.142 0.000 0.992 366 E CA 1.222 57.758 56.400 0.227 0.000 0.804 366 E CB -0.056 29.901 29.700 0.428 0.000 0.741 366 E HN 0.424 nan 8.360 nan 0.000 0.458 367 L N 0.300 121.580 121.223 0.095 0.000 2.558 367 L HA -0.005 4.335 4.340 0.001 0.000 0.225 367 L C 2.348 179.206 176.870 -0.020 0.000 1.128 367 L CA 0.398 55.238 54.840 0.002 0.000 0.868 367 L CB -0.055 41.992 42.059 -0.019 0.000 1.006 367 L HN 0.134 nan 8.230 nan 0.000 0.454 368 S N -0.133 115.554 115.700 -0.021 0.000 2.407 368 S HA -0.289 4.181 4.470 0.001 0.000 0.235 368 S C 2.220 176.799 174.600 -0.035 0.000 1.036 368 S CA 1.700 59.877 58.200 -0.038 0.000 1.013 368 S CB -0.750 62.410 63.200 -0.067 0.000 0.820 368 S HN 0.591 nan 8.310 nan 0.000 0.476 369 S N 1.527 117.209 115.700 -0.031 0.000 2.382 369 S HA -0.028 4.443 4.470 0.001 0.000 0.228 369 S C 0.931 175.520 174.600 -0.019 0.000 1.027 369 S CA 1.091 59.280 58.200 -0.019 0.000 0.991 369 S CB -0.519 62.680 63.200 -0.001 0.000 0.823 369 S HN 0.590 nan 8.310 nan 0.000 0.469 370 N N 0.688 119.370 118.700 -0.029 0.000 2.824 370 N HA 0.347 5.087 4.740 0.001 0.000 0.224 370 N C -2.815 172.666 175.510 -0.048 0.000 1.418 370 N CA -1.505 51.525 53.050 -0.033 0.000 0.743 370 N CB 1.213 39.681 38.487 -0.032 0.000 1.395 370 N HN -0.055 nan 8.380 nan 0.000 0.548 371 P HA -0.086 nan 4.420 nan 0.000 0.216 371 P C -1.441 175.828 177.300 -0.051 0.000 1.154 371 P CA 1.317 64.392 63.100 -0.042 0.000 0.865 371 P CB -0.367 31.319 31.700 -0.025 0.000 0.789 372 P HA -0.105 nan 4.420 nan 0.000 0.223 372 P C 1.306 178.572 177.300 -0.057 0.000 1.144 372 P CA 0.995 64.070 63.100 -0.042 0.000 0.783 372 P CB -0.549 31.132 31.700 -0.031 0.000 0.771 373 L N -1.282 119.896 121.223 -0.075 0.000 2.275 373 L HA -0.123 4.217 4.340 0.001 0.000 0.215 373 L C 2.299 179.089 176.870 -0.133 0.000 1.119 373 L CA 0.912 55.694 54.840 -0.096 0.000 0.790 373 L CB -0.931 41.061 42.059 -0.111 0.000 0.919 373 L HN -0.003 nan 8.230 nan 0.000 0.443 374 A N 0.435 123.171 122.820 -0.141 0.000 2.032 374 A HA -0.274 4.047 4.320 0.001 0.000 0.221 374 A C 2.440 179.969 177.584 -0.092 0.000 1.165 374 A CA 2.285 54.238 52.037 -0.140 0.000 0.645 374 A CB -0.878 18.072 19.000 -0.084 0.000 0.807 374 A HN 0.565 nan 8.150 nan 0.000 0.453 375 T N -1.779 112.731 114.554 -0.072 0.000 2.788 375 T HA -0.115 4.235 4.350 0.001 0.000 0.268 375 T C 1.735 176.399 174.700 -0.060 0.000 1.044 375 T CA 1.710 63.776 62.100 -0.058 0.000 1.139 375 T CB -0.449 68.392 68.868 -0.045 0.000 0.867 375 T HN 0.374 nan 8.240 nan 0.000 0.454 376 I N 0.363 120.899 120.570 -0.056 0.000 2.429 376 I HA 0.151 4.321 4.170 0.001 0.000 0.247 376 I C 2.532 178.633 176.117 -0.025 0.000 1.099 376 I CA 0.452 61.731 61.300 -0.036 0.000 1.422 376 I CB -0.220 37.772 38.000 -0.012 0.000 1.112 376 I HN 0.139 nan 8.210 nan 0.000 0.430 377 L N 0.774 121.976 121.223 -0.036 0.000 2.079 377 L HA -0.124 4.217 4.340 0.001 0.000 0.210 377 L C 0.831 177.777 176.870 0.126 0.000 1.081 377 L CA 1.218 56.079 54.840 0.035 0.000 0.752 377 L CB -0.267 41.599 42.059 -0.322 0.000 0.896 377 L HN 0.174 nan 8.230 nan 0.000 0.433 378 I N 1.635 122.193 120.570 -0.019 0.000 2.347 378 I HA 0.197 4.368 4.170 0.001 0.000 0.283 378 I C -2.035 173.910 176.117 -0.287 0.000 1.058 378 I CA -1.980 59.264 61.300 -0.094 0.000 1.202 378 I CB 0.820 38.832 38.000 0.021 0.000 1.386 378 I HN -0.135 nan 8.210 nan 0.000 0.475 379 P HA 0.124 nan 4.420 nan 0.000 0.269 379 P C -2.246 174.814 177.300 -0.400 0.000 1.215 379 P CA -1.198 61.611 63.100 -0.486 0.000 0.780 379 P CB 0.315 31.610 31.700 -0.676 0.000 0.898 380 P HA -0.214 nan 4.420 nan 0.000 0.217 380 P C 1.435 178.666 177.300 -0.116 0.000 1.151 380 P CA 1.955 64.981 63.100 -0.124 0.000 0.849 380 P CB -0.706 30.963 31.700 -0.052 0.000 0.787 381 H N -1.306 117.701 119.070 -0.105 0.000 2.489 381 H HA 0.123 4.679 4.556 0.001 0.000 0.293 381 H C 1.557 176.848 175.328 -0.062 0.000 1.066 381 H CA 1.333 57.336 56.048 -0.074 0.000 1.305 381 H CB -0.964 28.758 29.762 -0.066 0.000 1.386 381 H HN 0.060 nan 8.280 nan 0.000 0.551 382 A N 1.009 123.483 122.820 -0.578 0.000 2.178 382 A HA 0.120 4.440 4.320 0.001 0.000 0.211 382 A C 1.742 179.253 177.584 -0.121 0.000 1.157 382 A CA 0.068 51.915 52.037 -0.316 0.000 0.780 382 A CB -0.059 18.676 19.000 -0.442 0.000 0.828 382 A HN 0.441 nan 8.150 nan 0.000 0.476 383 R N -0.454 119.974 120.500 -0.120 0.000 2.568 383 R HA 0.449 4.789 4.340 0.001 0.000 0.288 383 R C 0.548 176.834 176.300 -0.024 0.000 1.077 383 R CA 0.521 56.588 56.100 -0.054 0.000 1.102 383 R CB -1.116 29.148 30.300 -0.060 0.000 1.278 383 R HN 0.650 nan 8.270 nan 0.000 0.560 384 I N 0.000 120.565 120.570 -0.008 0.000 2.984 384 I HA 0.000 4.171 4.170 0.001 0.000 0.288 384 I CA 0.000 61.309 61.300 0.014 0.000 1.566 384 I CB 0.000 38.007 38.000 0.012 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494