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 2oca_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIKVHFHDF SHVRIDCEES TFHELRDFFS FEADGYRFNP RFRYGNWDGR DATA SEQUENCE IRLLDYNRLL PFGLVGQIKK FCDNFGYKAW IDPQINEKEE LSRKDFDEWL DATA SEQUENCE SKLEIYSGNK RIEPHWYQKD AVFEGLVNRR RILNLPTSAG RSLIQALLAR DATA SEQUENCE YYLENYEGKI LIIVPTTALT TQMADDFVDY RLFSHAMIKK IGGGASKDDK DATA SEQUENCE YKNDAPVVVG TWQTVVKQPK EWFSQFGMMM NDECHLATGK SISSIISGLN DATA SEQUENCE NCMFKFGLSG SLRDGKANIM QYVGMFGEIF KPVTTSXXXX XXXXXELKIN DATA SEQUENCE SIFLRYPDEF TTKLKGKTYQ EEIKIITGLS KRNKWIAKLA IKLAQKDENA DATA SEQUENCE FVMFKHVSHG KAIFDLIKNE YDKVYYVSGE VDTETRNIMK TLAENGKGII DATA SEQUENCE IVASYGVFST GISVKNLHHV VLAHGVKSKI IVLQTIGRVL RKHGSKTIAT DATA SEQUENCE VWDLIDDAGV KPKSANTKKK YVHLNYLLKH GIDRIQRYAD EKFNYVMKTV DATA SEQUENCE NLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 D N 0.771 121.253 120.400 0.136 0.000 2.137 2 D HA 0.326 4.967 4.640 0.002 0.000 0.202 2 D C 0.410 176.741 176.300 0.051 0.000 0.970 2 D CA 1.492 55.567 54.000 0.126 0.000 0.837 2 D CB 0.827 41.774 40.800 0.245 0.000 0.981 2 D HN 0.427 nan 8.370 nan 0.000 0.475 3 I N 0.425 121.035 120.570 0.067 0.000 2.545 3 I HA 0.266 4.437 4.170 0.002 0.000 0.292 3 I C -0.251 175.935 176.117 0.115 0.000 1.040 3 I CA -0.694 60.637 61.300 0.051 0.000 1.068 3 I CB 2.536 40.541 38.000 0.009 0.000 1.251 3 I HN -0.432 nan 8.210 nan 0.000 0.424 4 K N 4.795 125.268 120.400 0.122 0.000 2.376 4 K HA 0.625 4.946 4.320 0.002 0.000 0.257 4 K C -1.384 175.258 176.600 0.070 0.000 0.939 4 K CA -0.678 55.725 56.287 0.193 0.000 0.809 4 K CB 2.773 35.392 32.500 0.199 0.000 1.121 4 K HN 0.282 nan 8.250 nan 0.000 0.425 5 V N 4.697 124.581 119.914 -0.051 0.000 2.334 5 V HA 0.230 4.351 4.120 0.002 0.000 0.281 5 V C -0.133 175.811 176.094 -0.250 0.000 1.016 5 V CA -0.818 61.395 62.300 -0.144 0.000 0.832 5 V CB 0.719 32.428 31.823 -0.191 0.000 0.999 5 V HN 0.703 nan 8.190 nan 0.000 0.439 6 H N 3.147 122.237 119.070 0.034 0.000 2.496 6 H HA 0.363 4.920 4.556 0.002 0.000 0.342 6 H C -0.660 174.673 175.328 0.010 0.000 1.170 6 H CA -0.529 55.577 56.048 0.097 0.000 1.274 6 H CB 2.120 31.977 29.762 0.158 0.000 1.538 6 H HN 0.570 nan 8.280 nan 0.000 0.542 7 F N 1.880 121.866 119.950 0.062 0.000 2.445 7 F HA 0.047 4.575 4.527 0.002 0.000 0.359 7 F C 0.875 176.693 175.800 0.029 0.000 1.101 7 F CA 0.038 58.007 58.000 -0.052 0.000 1.177 7 F CB 0.258 39.220 39.000 -0.063 0.000 1.110 7 F HN 0.533 nan 8.300 nan 0.000 0.522 8 H N 3.275 122.036 119.070 -0.515 0.000 2.320 8 H HA 0.231 4.788 4.556 0.002 0.000 0.318 8 H C -0.359 174.721 175.328 -0.414 0.000 1.098 8 H CA 1.404 57.277 56.048 -0.292 0.000 1.569 8 H CB 0.248 29.870 29.762 -0.233 0.000 1.506 8 H HN 0.713 nan 8.280 nan 0.000 0.632 9 D N -2.524 117.498 120.400 -0.630 0.000 2.825 9 D HA 0.073 4.715 4.640 0.002 0.000 0.327 9 D C -0.281 175.735 176.300 -0.474 0.000 1.277 9 D CA -0.649 53.011 54.000 -0.566 0.000 0.950 9 D CB -0.407 40.253 40.800 -0.234 0.000 1.438 9 D HN 0.135 nan 8.370 nan 0.000 0.526 10 F N -0.098 119.875 119.950 0.037 0.000 2.802 10 F HA 0.080 4.608 4.527 0.002 0.000 0.300 10 F C 2.049 177.876 175.800 0.046 0.000 1.168 10 F CA 0.785 58.819 58.000 0.056 0.000 1.433 10 F CB 0.248 39.217 39.000 -0.051 0.000 1.115 10 F HN 0.386 nan 8.300 nan 0.000 0.582 11 S N -2.129 113.707 115.700 0.227 0.000 2.527 11 S HA 0.166 4.637 4.470 0.002 0.000 0.227 11 S C 0.086 174.618 174.600 -0.113 0.000 1.059 11 S CA -0.014 58.224 58.200 0.063 0.000 0.919 11 S CB 0.038 63.298 63.200 0.100 0.000 0.805 11 S HN 0.267 nan 8.310 nan 0.000 0.500 12 H N 0.210 119.319 119.070 0.065 0.000 2.961 12 H HA 0.688 5.245 4.556 0.002 0.000 0.371 12 H C -0.797 174.357 175.328 -0.291 0.000 1.190 12 H CA -0.547 55.450 56.048 -0.085 0.000 1.138 12 H CB 2.146 31.862 29.762 -0.076 0.000 1.816 12 H HN 0.258 nan 8.280 nan 0.000 0.551 13 V N -0.532 119.217 119.914 -0.274 0.000 2.850 13 V HA 0.656 4.777 4.120 0.002 0.000 0.315 13 V C 0.031 175.994 176.094 -0.217 0.000 1.064 13 V CA -1.085 60.982 62.300 -0.388 0.000 0.979 13 V CB 1.979 33.503 31.823 -0.499 0.000 1.039 13 V HN 0.750 nan 8.190 nan 0.000 0.452 14 R N 1.837 122.244 120.500 -0.154 0.000 2.514 14 R HA 0.745 5.086 4.340 0.002 0.000 0.301 14 R C -1.271 175.015 176.300 -0.023 0.000 0.962 14 R CA -0.726 55.293 56.100 -0.135 0.000 0.882 14 R CB 1.520 31.724 30.300 -0.161 0.000 1.143 14 R HN 0.878 nan 8.270 nan 0.000 0.452 15 I N 2.789 123.337 120.570 -0.037 0.000 2.377 15 I HA 0.231 4.402 4.170 0.002 0.000 0.293 15 I C -0.712 175.428 176.117 0.039 0.000 0.987 15 I CA -0.707 60.603 61.300 0.016 0.000 1.185 15 I CB 1.900 39.897 38.000 -0.005 0.000 1.341 15 I HN 0.580 nan 8.210 nan 0.000 0.455 16 D N 6.430 126.886 120.400 0.094 0.000 2.408 16 D HA 0.634 5.276 4.640 0.002 0.000 0.243 16 D C -0.911 175.424 176.300 0.058 0.000 1.075 16 D CA -0.194 53.853 54.000 0.079 0.000 0.832 16 D CB 1.315 42.213 40.800 0.163 0.000 1.162 16 D HN 0.747 nan 8.370 nan 0.000 0.515 17 C N 1.783 121.101 119.300 0.030 0.000 3.272 17 C HA 0.617 5.078 4.460 0.002 0.000 0.363 17 C C -0.659 174.353 174.990 0.037 0.000 1.514 17 C CA -0.929 58.106 59.018 0.028 0.000 1.185 17 C CB 0.953 28.694 27.740 0.002 0.000 1.716 17 C HN 0.473 nan 8.230 nan 0.000 0.440 18 E N 0.836 121.067 120.200 0.052 0.000 2.366 18 E HA 0.129 4.480 4.350 0.002 0.000 0.266 18 E C 0.869 177.545 176.600 0.125 0.000 1.051 18 E CA 0.057 56.507 56.400 0.082 0.000 0.884 18 E CB 0.857 30.620 29.700 0.104 0.000 1.006 18 E HN 0.859 nan 8.360 nan 0.000 0.417 19 E N 1.546 121.829 120.200 0.139 0.000 2.209 19 E HA -0.216 4.136 4.350 0.002 0.000 0.196 19 E C 1.534 178.342 176.600 0.346 0.000 0.993 19 E CA 1.446 57.979 56.400 0.223 0.000 0.819 19 E CB 0.247 30.070 29.700 0.206 0.000 0.745 19 E HN 0.495 nan 8.360 nan 0.000 0.477 20 S N -0.637 115.222 115.700 0.265 0.000 2.371 20 S HA -0.110 4.361 4.470 0.002 0.000 0.224 20 S C 2.086 176.847 174.600 0.268 0.000 1.029 20 S CA 1.449 59.818 58.200 0.281 0.000 0.978 20 S CB -0.578 62.757 63.200 0.225 0.000 0.833 20 S HN 0.171 nan 8.310 nan 0.000 0.466 21 T N 1.910 116.577 114.554 0.188 0.000 2.788 21 T HA -0.011 4.340 4.350 0.002 0.000 0.268 21 T C 1.311 176.032 174.700 0.036 0.000 1.044 21 T CA 1.394 63.534 62.100 0.066 0.000 1.139 21 T CB -0.654 68.132 68.868 -0.137 0.000 0.867 21 T HN 0.448 nan 8.240 nan 0.000 0.454 22 F N 1.828 121.735 119.950 -0.071 0.000 2.126 22 F HA -0.168 4.360 4.527 0.002 0.000 0.299 22 F C 2.138 177.811 175.800 -0.212 0.000 1.096 22 F CA 1.427 59.318 58.000 -0.180 0.000 1.255 22 F CB -0.530 38.339 39.000 -0.218 0.000 0.997 22 F HN 0.281 nan 8.300 nan 0.000 0.479 23 H N -0.478 118.512 119.070 -0.134 0.000 2.462 23 H HA -0.026 4.531 4.556 0.002 0.000 0.292 23 H C 2.056 177.302 175.328 -0.137 0.000 1.049 23 H CA 1.467 57.388 56.048 -0.212 0.000 1.334 23 H CB -0.057 29.719 29.762 0.023 0.000 1.404 23 H HN 0.414 nan 8.280 nan 0.000 0.544 24 E N 0.376 120.630 120.200 0.089 0.000 2.072 24 E HA -0.115 4.236 4.350 0.002 0.000 0.190 24 E C 1.938 178.489 176.600 -0.083 0.000 0.982 24 E CA 0.644 57.149 56.400 0.176 0.000 0.803 24 E CB 0.017 29.984 29.700 0.445 0.000 0.755 24 E HN 0.412 nan 8.360 nan 0.000 0.453 25 L N 0.728 121.710 121.223 -0.402 0.000 2.046 25 L HA -0.172 4.169 4.340 0.002 0.000 0.208 25 L C 2.753 179.420 176.870 -0.338 0.000 1.077 25 L CA 1.053 55.474 54.840 -0.697 0.000 0.747 25 L CB -0.256 41.377 42.059 -0.709 0.000 0.896 25 L HN 0.055 nan 8.230 nan 0.000 0.432 26 R N 0.064 120.292 120.500 -0.453 0.000 2.152 26 R HA -0.202 4.140 4.340 0.002 0.000 0.232 26 R C 1.472 177.670 176.300 -0.170 0.000 1.117 26 R CA 1.924 57.780 56.100 -0.407 0.000 0.981 26 R CB -0.046 29.816 30.300 -0.731 0.000 0.870 26 R HN 0.360 nan 8.270 nan 0.000 0.451 27 D N -1.149 119.191 120.400 -0.099 0.000 2.271 27 D HA -0.047 4.594 4.640 0.002 0.000 0.206 27 D C 1.192 177.491 176.300 -0.001 0.000 0.967 27 D CA 0.375 54.364 54.000 -0.019 0.000 0.867 27 D CB 0.079 40.906 40.800 0.046 0.000 0.960 27 D HN 0.110 nan 8.370 nan 0.000 0.509 28 F N 0.667 120.483 119.950 -0.224 0.000 2.046 28 F HA -0.037 4.491 4.527 0.002 0.000 0.297 28 F C 0.549 176.141 175.800 -0.345 0.000 1.123 28 F CA 1.167 58.959 58.000 -0.346 0.000 1.199 28 F CB -0.342 38.256 39.000 -0.669 0.000 0.972 28 F HN -0.145 nan 8.300 nan 0.000 0.474 29 F N 1.708 121.615 119.950 -0.072 0.000 2.666 29 F HA 0.223 4.752 4.527 0.002 0.000 0.362 29 F C 0.363 176.115 175.800 -0.080 0.000 1.190 29 F CA -0.078 57.848 58.000 -0.124 0.000 1.328 29 F CB -0.663 38.297 39.000 -0.068 0.000 1.682 29 F HN -0.047 nan 8.300 nan 0.000 0.623 30 S N 0.788 116.518 115.700 0.049 0.000 2.671 30 S HA 0.892 5.363 4.470 0.002 0.000 0.277 30 S C -1.001 173.651 174.600 0.086 0.000 1.165 30 S CA -0.845 57.355 58.200 0.001 0.000 0.822 30 S CB 2.618 65.761 63.200 -0.096 0.000 1.150 30 S HN 0.286 nan 8.310 nan 0.000 0.479 31 F N -1.644 118.267 119.950 -0.064 0.000 2.741 31 F HA 0.677 5.205 4.527 0.002 0.000 0.311 31 F C -0.882 174.860 175.800 -0.097 0.000 1.149 31 F CA -1.076 56.874 58.000 -0.082 0.000 0.930 31 F CB 0.979 39.939 39.000 -0.067 0.000 1.312 31 F HN 0.750 nan 8.300 nan 0.000 0.450 32 E N 1.833 122.076 120.200 0.073 0.000 2.257 32 E HA 0.519 4.870 4.350 0.002 0.000 0.278 32 E C -0.134 176.517 176.600 0.084 0.000 1.049 32 E CA -0.382 55.968 56.400 -0.084 0.000 0.876 32 E CB 1.069 30.730 29.700 -0.065 0.000 1.035 32 E HN 0.917 nan 8.360 nan 0.000 0.419 33 A N 4.503 127.283 122.820 -0.066 0.000 2.425 33 A HA 0.024 4.345 4.320 0.002 0.000 0.242 33 A C -0.104 177.588 177.584 0.180 0.000 1.077 33 A CA -0.207 51.913 52.037 0.138 0.000 0.781 33 A CB 0.439 19.569 19.000 0.217 0.000 1.020 33 A HN 0.791 nan 8.150 nan 0.000 0.494 34 D N 0.287 120.788 120.400 0.167 0.000 2.317 34 D HA 0.444 5.086 4.640 0.002 0.000 0.252 34 D C 1.119 177.419 176.300 -0.000 0.000 1.174 34 D CA 1.475 55.518 54.000 0.070 0.000 0.866 34 D CB 0.312 41.159 40.800 0.078 0.000 1.127 34 D HN 1.091 nan 8.370 nan 0.000 0.467 35 G N 3.325 111.994 108.800 -0.217 0.000 2.147 35 G HA2 -0.383 3.578 3.960 0.002 0.000 0.244 35 G HA3 -0.383 3.578 3.960 0.002 0.000 0.244 35 G C 0.825 175.401 174.900 -0.539 0.000 1.005 35 G CA 0.732 45.541 45.100 -0.486 0.000 0.713 35 G HN 0.681 nan 8.290 nan 0.000 0.515 36 Y N -0.112 119.956 120.300 -0.387 0.000 2.384 36 Y HA 0.010 4.561 4.550 0.002 0.000 0.289 36 Y C 2.388 177.965 175.900 -0.539 0.000 1.152 36 Y CA 1.435 59.296 58.100 -0.400 0.000 1.258 36 Y CB -0.404 37.585 38.460 -0.785 0.000 0.979 36 Y HN 0.343 nan 8.280 nan 0.000 0.549 37 R N -0.457 119.305 120.500 -1.231 0.000 2.148 37 R HA -0.059 4.282 4.340 0.002 0.000 0.227 37 R C 1.050 177.244 176.300 -0.176 0.000 1.103 37 R CA 1.373 57.041 56.100 -0.719 0.000 0.983 37 R CB -0.401 29.405 30.300 -0.823 0.000 0.874 37 R HN 0.398 nan 8.270 nan 0.000 0.451 38 F N 0.385 120.308 119.950 -0.046 0.000 2.789 38 F HA 0.097 4.625 4.527 0.002 0.000 0.300 38 F C 0.963 176.833 175.800 0.117 0.000 1.132 38 F CA -0.760 57.262 58.000 0.037 0.000 1.404 38 F CB -0.617 38.392 39.000 0.015 0.000 1.114 38 F HN -0.121 nan 8.300 nan 0.000 0.584 39 N N 3.650 122.541 118.700 0.319 0.000 2.430 39 N HA 0.056 4.797 4.740 0.002 0.000 0.265 39 N C -1.612 174.093 175.510 0.325 0.000 1.100 39 N CA -1.594 51.664 53.050 0.348 0.000 0.961 39 N CB 1.440 40.223 38.487 0.493 0.000 1.075 39 N HN -0.057 nan 8.380 nan 0.000 0.478 40 P HA -0.126 nan 4.420 nan 0.000 0.221 40 P C 0.870 178.324 177.300 0.257 0.000 1.145 40 P CA 1.010 64.274 63.100 0.273 0.000 0.795 40 P CB 0.428 32.356 31.700 0.380 0.000 0.775 41 R N -1.822 118.839 120.500 0.268 0.000 2.148 41 R HA -0.068 4.274 4.340 0.002 0.000 0.227 41 R C 2.219 178.737 176.300 0.364 0.000 1.103 41 R CA 0.947 57.203 56.100 0.261 0.000 0.983 41 R CB -0.580 29.816 30.300 0.160 0.000 0.874 41 R HN 0.237 nan 8.270 nan 0.000 0.451 42 F N 1.319 121.445 119.950 0.293 0.000 2.220 42 F HA 0.018 4.546 4.527 0.002 0.000 0.290 42 F C 2.147 177.945 175.800 -0.004 0.000 1.080 42 F CA 0.892 59.011 58.000 0.197 0.000 1.318 42 F CB 0.046 39.173 39.000 0.212 0.000 1.063 42 F HN -0.253 nan 8.300 nan 0.000 0.498 43 R N -0.764 119.583 120.500 -0.255 0.000 2.092 43 R HA -0.151 4.191 4.340 0.002 0.000 0.231 43 R C 1.203 177.071 176.300 -0.720 0.000 1.119 43 R CA 2.015 57.722 56.100 -0.654 0.000 0.970 43 R CB -0.753 29.003 30.300 -0.907 0.000 0.864 43 R HN 0.437 nan 8.270 nan 0.000 0.440 44 Y N -0.780 119.512 120.300 -0.013 0.000 2.471 44 Y HA 0.370 4.921 4.550 0.002 0.000 0.249 44 Y C 1.504 177.401 175.900 -0.004 0.000 1.116 44 Y CA -0.352 57.741 58.100 -0.012 0.000 1.240 44 Y CB 0.635 39.107 38.460 0.019 0.000 1.251 44 Y HN 0.035 nan 8.280 nan 0.000 0.527 45 G N 1.286 110.150 108.800 0.108 0.000 3.075 45 G HA2 0.105 4.066 3.960 0.002 0.000 0.156 45 G HA3 0.105 4.066 3.960 0.002 0.000 0.156 45 G C 0.203 175.146 174.900 0.071 0.000 1.403 45 G CA -0.316 44.849 45.100 0.109 0.000 1.033 45 G HN 0.380 nan 8.290 nan 0.000 0.589 46 N N -1.911 116.861 118.700 0.119 0.000 2.291 46 N HA 0.124 4.865 4.740 0.002 0.000 0.244 46 N C -0.635 175.007 175.510 0.220 0.000 1.216 46 N CA -0.593 52.526 53.050 0.116 0.000 0.879 46 N CB 0.617 39.162 38.487 0.098 0.000 1.167 46 N HN 0.323 nan 8.380 nan 0.000 0.515 47 W N 3.417 124.743 121.300 0.043 0.000 2.351 47 W HA 0.268 4.930 4.660 0.003 0.000 0.311 47 W C 0.326 176.947 176.519 0.169 0.000 1.168 47 W CA -1.175 56.225 57.345 0.092 0.000 1.200 47 W CB 1.121 30.657 29.460 0.126 0.000 1.221 47 W HN 0.146 nan 8.180 nan 0.000 0.519 48 D N 2.261 122.556 120.400 -0.175 0.000 2.340 48 D HA 0.107 4.749 4.640 0.002 0.000 0.220 48 D C 1.572 177.371 176.300 -0.834 0.000 1.039 48 D CA 0.645 54.467 54.000 -0.296 0.000 0.866 48 D CB -0.180 40.495 40.800 -0.209 0.000 0.913 48 D HN 0.740 nan 8.370 nan 0.000 0.523 49 G N 0.319 107.981 108.800 -1.896 0.000 2.176 49 G HA2 -0.284 3.677 3.960 0.002 0.000 0.253 49 G HA3 -0.284 3.677 3.960 0.002 0.000 0.253 49 G C 0.204 174.218 174.900 -1.476 0.000 0.979 49 G CA -0.006 43.683 45.100 -2.351 0.000 0.641 49 G HN 0.490 nan 8.290 nan 0.000 0.530 50 R N -0.412 119.557 120.500 -0.885 0.000 2.598 50 R HA 0.771 5.112 4.340 0.002 0.000 0.279 50 R C -0.135 176.088 176.300 -0.130 0.000 0.984 50 R CA -0.759 55.077 56.100 -0.440 0.000 0.999 50 R CB 1.445 31.546 30.300 -0.332 0.000 1.114 50 R HN 0.224 nan 8.270 nan 0.000 0.493 51 I N 1.922 122.229 120.570 -0.438 0.000 2.404 51 I HA 0.359 4.530 4.170 0.002 0.000 0.293 51 I C -0.148 175.734 176.117 -0.391 0.000 0.992 51 I CA -0.828 60.242 61.300 -0.383 0.000 1.149 51 I CB 1.726 39.334 38.000 -0.653 0.000 1.315 51 I HN 0.350 nan 8.210 nan 0.000 0.446 52 R N 6.105 126.511 120.500 -0.156 0.000 2.343 52 R HA 0.430 4.771 4.340 0.002 0.000 0.320 52 R C 0.345 176.617 176.300 -0.047 0.000 0.956 52 R CA -0.570 55.473 56.100 -0.095 0.000 0.836 52 R CB 1.520 31.773 30.300 -0.079 0.000 1.151 52 R HN 0.630 nan 8.270 nan 0.000 0.450 53 L N 2.747 123.974 121.223 0.007 0.000 2.554 53 L HA 0.094 4.435 4.340 0.002 0.000 0.226 53 L C 0.230 177.076 176.870 -0.041 0.000 1.137 53 L CA 0.333 55.177 54.840 0.007 0.000 0.863 53 L CB 0.031 42.107 42.059 0.030 0.000 0.985 53 L HN 0.365 nan 8.230 nan 0.000 0.451 54 L N 0.408 121.594 121.223 -0.061 0.000 2.301 54 L HA 0.425 4.766 4.340 0.002 0.000 0.278 54 L C -0.369 176.440 176.870 -0.101 0.000 1.022 54 L CA -0.068 54.718 54.840 -0.090 0.000 0.854 54 L CB 0.581 42.572 42.059 -0.113 0.000 1.226 54 L HN -0.120 nan 8.230 nan 0.000 0.429 55 D N 2.225 122.599 120.400 -0.043 0.000 2.432 55 D HA 0.067 4.708 4.640 0.002 0.000 0.258 55 D C 0.731 177.061 176.300 0.049 0.000 1.146 55 D CA -0.128 53.854 54.000 -0.030 0.000 1.015 55 D CB 0.951 41.753 40.800 0.002 0.000 1.107 55 D HN 0.520 nan 8.370 nan 0.000 0.529 56 Y N 0.316 120.704 120.300 0.146 0.000 2.465 56 Y HA -0.223 4.328 4.550 0.002 0.000 0.289 56 Y C 1.855 177.633 175.900 -0.203 0.000 1.150 56 Y CA 1.099 59.166 58.100 -0.055 0.000 1.293 56 Y CB -0.268 38.151 38.460 -0.068 0.000 0.977 56 Y HN 0.391 nan 8.280 nan 0.000 0.556 57 N N 0.129 118.821 118.700 -0.014 0.000 2.571 57 N HA -0.104 4.637 4.740 0.002 0.000 0.189 57 N C 0.400 175.813 175.510 -0.161 0.000 1.154 57 N CA 0.539 53.528 53.050 -0.102 0.000 0.907 57 N CB -0.228 38.189 38.487 -0.116 0.000 0.977 57 N HN -0.006 nan 8.380 nan 0.000 0.449 58 R N -1.562 118.865 120.500 -0.122 0.000 3.878 58 R HA -0.085 4.257 4.340 0.002 0.000 0.330 58 R C -1.105 175.121 176.300 -0.123 0.000 1.186 58 R CA 0.447 56.498 56.100 -0.081 0.000 0.885 58 R CB -2.408 27.800 30.300 -0.153 0.000 1.377 58 R HN 0.427 nan 8.270 nan 0.000 0.523 59 L N 0.703 121.821 121.223 -0.175 0.000 2.264 59 L HA 0.450 4.792 4.340 0.002 0.000 0.289 59 L C 0.028 176.859 176.870 -0.065 0.000 1.044 59 L CA -0.943 53.763 54.840 -0.224 0.000 0.807 59 L CB 1.072 42.862 42.059 -0.449 0.000 1.192 59 L HN -0.026 nan 8.230 nan 0.000 0.425 60 L N 6.898 128.096 121.223 -0.043 0.000 2.322 60 L HA 0.591 4.933 4.340 0.002 0.000 0.281 60 L C -2.391 174.429 176.870 -0.082 0.000 1.014 60 L CA -1.763 53.013 54.840 -0.107 0.000 0.815 60 L CB 1.599 43.468 42.059 -0.317 0.000 1.247 60 L HN 0.245 nan 8.230 nan 0.000 0.421 61 P HA -0.085 nan 4.420 nan 0.000 0.260 61 P C 0.345 177.510 177.300 -0.225 0.000 1.172 61 P CA 0.403 63.253 63.100 -0.417 0.000 0.760 61 P CB 0.129 31.649 31.700 -0.301 0.000 0.773 62 F N 4.581 124.330 119.950 -0.334 0.000 2.063 62 F HA -0.250 4.278 4.527 0.002 0.000 0.298 62 F C 2.287 177.998 175.800 -0.148 0.000 1.105 62 F CA 2.673 60.550 58.000 -0.205 0.000 1.215 62 F CB -1.171 37.727 39.000 -0.170 0.000 0.972 62 F HN 0.414 nan 8.300 nan 0.000 0.483 63 G N -0.559 108.340 108.800 0.166 0.000 2.527 63 G HA2 -0.185 3.776 3.960 0.002 0.000 0.219 63 G HA3 -0.185 3.776 3.960 0.002 0.000 0.219 63 G C 1.558 176.502 174.900 0.073 0.000 1.117 63 G CA 0.804 45.970 45.100 0.111 0.000 0.759 63 G HN 0.448 nan 8.290 nan 0.000 0.556 64 L N -0.019 121.195 121.223 -0.015 0.000 2.607 64 L HA 0.182 4.523 4.340 0.002 0.000 0.228 64 L C 2.537 179.411 176.870 0.007 0.000 1.123 64 L CA -0.287 54.535 54.840 -0.031 0.000 0.890 64 L CB 0.314 42.225 42.059 -0.247 0.000 1.103 64 L HN 0.108 nan 8.230 nan 0.000 0.468 65 V N 0.851 120.753 119.914 -0.020 0.000 2.324 65 V HA -0.261 3.860 4.120 0.002 0.000 0.250 65 V C 2.280 178.420 176.094 0.076 0.000 1.060 65 V CA 2.368 64.656 62.300 -0.019 0.000 1.042 65 V CB -0.506 31.258 31.823 -0.097 0.000 0.650 65 V HN 0.550 nan 8.190 nan 0.000 0.450 66 G N -1.653 107.211 108.800 0.106 0.000 2.586 66 G HA2 -0.262 3.699 3.960 0.002 0.000 0.215 66 G HA3 -0.262 3.699 3.960 0.002 0.000 0.215 66 G C 1.342 176.343 174.900 0.169 0.000 1.128 66 G CA 0.738 45.910 45.100 0.120 0.000 0.774 66 G HN 0.566 nan 8.290 nan 0.000 0.543 67 Q N -0.449 119.502 119.800 0.252 0.000 2.360 67 Q HA 0.248 4.589 4.340 0.002 0.000 0.202 67 Q C 2.273 178.506 176.000 0.389 0.000 0.915 67 Q CA -0.098 55.925 55.803 0.367 0.000 0.943 67 Q CB 0.020 29.077 28.738 0.531 0.000 1.064 67 Q HN 0.352 nan 8.270 nan 0.000 0.511 68 I N 0.328 121.073 120.570 0.292 0.000 2.252 68 I HA -0.266 3.905 4.170 0.002 0.000 0.245 68 I C 1.537 177.738 176.117 0.139 0.000 1.102 68 I CA 1.378 62.794 61.300 0.193 0.000 1.385 68 I CB -0.665 37.404 38.000 0.115 0.000 1.064 68 I HN 0.270 nan 8.210 nan 0.000 0.414 69 K N 0.906 121.379 120.400 0.121 0.000 2.020 69 K HA -0.263 4.058 4.320 0.002 0.000 0.212 69 K C 2.104 178.756 176.600 0.086 0.000 1.050 69 K CA 1.738 58.081 56.287 0.093 0.000 0.929 69 K CB -0.353 32.198 32.500 0.085 0.000 0.714 69 K HN 0.222 nan 8.250 nan 0.000 0.443 70 K N 0.634 121.107 120.400 0.122 0.000 2.097 70 K HA -0.188 4.134 4.320 0.002 0.000 0.206 70 K C 2.095 178.698 176.600 0.005 0.000 1.049 70 K CA 1.268 57.628 56.287 0.122 0.000 0.933 70 K CB -0.179 32.466 32.500 0.241 0.000 0.717 70 K HN 0.095 nan 8.250 nan 0.000 0.442 71 F N 1.453 121.186 119.950 -0.362 0.000 2.095 71 F HA -0.273 4.256 4.527 0.002 0.000 0.298 71 F C 2.110 177.717 175.800 -0.321 0.000 1.104 71 F CA 1.545 59.045 58.000 -0.834 0.000 1.232 71 F CB -0.582 37.708 39.000 -1.184 0.000 0.987 71 F HN 0.097 nan 8.300 nan 0.000 0.475 72 C N 0.721 119.933 119.300 -0.148 0.000 2.429 72 C HA -0.166 4.295 4.460 0.002 0.000 0.277 72 C C 2.401 177.350 174.990 -0.067 0.000 1.262 72 C CA 1.181 60.162 59.018 -0.061 0.000 1.733 72 C CB -1.164 26.629 27.740 0.088 0.000 2.010 72 C HN 0.486 nan 8.230 nan 0.000 0.483 73 D N 0.918 121.297 120.400 -0.035 0.000 2.264 73 D HA -0.074 4.568 4.640 0.002 0.000 0.208 73 D C 1.517 177.803 176.300 -0.023 0.000 0.966 73 D CA 1.126 55.117 54.000 -0.015 0.000 0.864 73 D CB -0.502 40.308 40.800 0.015 0.000 0.933 73 D HN 0.521 nan 8.370 nan 0.000 0.499 74 N N -0.794 117.895 118.700 -0.018 0.000 2.405 74 N HA 0.082 4.823 4.740 0.002 0.000 0.175 74 N C 0.687 176.274 175.510 0.127 0.000 1.051 74 N CA 0.273 53.370 53.050 0.078 0.000 0.899 74 N CB 0.129 38.732 38.487 0.193 0.000 1.000 74 N HN 0.172 nan 8.380 nan 0.000 0.451 75 F N -0.762 118.929 119.950 -0.431 0.000 2.688 75 F HA 0.325 4.853 4.527 0.002 0.000 0.310 75 F C 1.071 176.524 175.800 -0.578 0.000 1.098 75 F CA -0.644 57.059 58.000 -0.494 0.000 1.228 75 F CB 0.787 39.419 39.000 -0.613 0.000 1.042 75 F HN -0.083 nan 8.300 nan 0.000 0.557 76 G N 1.409 110.078 108.800 -0.219 0.000 2.372 76 G HA2 -0.326 3.636 3.960 0.002 0.000 0.297 76 G HA3 -0.326 3.636 3.960 0.002 0.000 0.297 76 G C -0.699 174.025 174.900 -0.293 0.000 1.005 76 G CA 0.086 45.051 45.100 -0.224 0.000 1.173 76 G HN 0.460 nan 8.290 nan 0.000 0.511 77 Y N -0.915 119.355 120.300 -0.050 0.000 2.587 77 Y HA 0.664 5.216 4.550 0.002 0.000 0.337 77 Y C 0.694 176.605 175.900 0.018 0.000 1.065 77 Y CA -1.050 57.048 58.100 -0.003 0.000 1.126 77 Y CB 1.901 40.368 38.460 0.012 0.000 1.279 77 Y HN 0.096 nan 8.280 nan 0.000 0.489 78 K N 1.405 121.954 120.400 0.249 0.000 2.376 78 K HA 0.798 5.119 4.320 0.002 0.000 0.257 78 K C -1.369 175.332 176.600 0.167 0.000 0.939 78 K CA -0.663 55.721 56.287 0.161 0.000 0.809 78 K CB 1.880 34.454 32.500 0.124 0.000 1.121 78 K HN 0.658 nan 8.250 nan 0.000 0.425 79 A N 2.375 125.281 122.820 0.144 0.000 2.401 79 A HA 0.578 4.899 4.320 0.002 0.000 0.310 79 A C -2.040 175.641 177.584 0.161 0.000 1.075 79 A CA -0.653 51.469 52.037 0.142 0.000 0.746 79 A CB 0.750 19.812 19.000 0.102 0.000 1.277 79 A HN 0.820 nan 8.150 nan 0.000 0.425 80 W N 2.976 124.267 121.300 -0.015 0.000 2.429 80 W HA 0.702 5.363 4.660 0.002 0.000 0.314 80 W C -1.466 175.010 176.519 -0.071 0.000 1.062 80 W CA -0.588 56.735 57.345 -0.036 0.000 1.211 80 W CB 0.895 30.325 29.460 -0.051 0.000 1.305 80 W HN 0.501 nan 8.180 nan 0.000 0.476 81 I N 6.367 126.377 120.570 -0.934 0.000 2.389 81 I HA 0.060 4.231 4.170 0.002 0.000 0.288 81 I C 0.089 175.398 176.117 -1.348 0.000 0.999 81 I CA -1.003 59.740 61.300 -0.929 0.000 1.129 81 I CB 1.310 39.052 38.000 -0.431 0.000 1.288 81 I HN 0.328 nan 8.210 nan 0.000 0.444 82 D N 9.792 129.368 120.400 -1.373 0.000 2.570 82 D HA -0.034 4.607 4.640 0.002 0.000 0.243 82 D C -1.239 174.831 176.300 -0.384 0.000 1.171 82 D CA -1.224 52.267 54.000 -0.848 0.000 0.879 82 D CB 1.238 41.868 40.800 -0.284 0.000 1.143 82 D HN 0.303 nan 8.370 nan 0.000 0.511 83 P HA -0.219 nan 4.420 nan 0.000 0.218 83 P C 1.043 178.323 177.300 -0.034 0.000 1.146 83 P CA 1.259 64.299 63.100 -0.099 0.000 0.813 83 P CB -0.003 31.684 31.700 -0.021 0.000 0.778 84 Q N -0.769 119.015 119.800 -0.027 0.000 2.488 84 Q HA 0.002 4.344 4.340 0.002 0.000 0.211 84 Q C 2.020 178.114 176.000 0.157 0.000 0.967 84 Q CA 0.587 56.378 55.803 -0.020 0.000 0.926 84 Q CB -0.720 27.888 28.738 -0.217 0.000 0.992 84 Q HN 0.271 nan 8.270 nan 0.000 0.506 85 I N 1.122 121.796 120.570 0.173 0.000 2.500 85 I HA -0.157 4.014 4.170 0.002 0.000 0.252 85 I C 0.606 176.884 176.117 0.267 0.000 1.142 85 I CA 0.855 62.322 61.300 0.279 0.000 1.451 85 I CB -0.034 37.951 38.000 -0.024 0.000 1.093 85 I HN 0.280 nan 8.210 nan 0.000 0.430 86 N N 0.505 119.273 118.700 0.114 0.000 2.268 86 N HA 0.020 4.761 4.740 0.002 0.000 0.204 86 N C 0.296 175.846 175.510 0.067 0.000 1.124 86 N CA -0.116 52.984 53.050 0.085 0.000 0.838 86 N CB 0.137 38.639 38.487 0.025 0.000 0.994 86 N HN 0.273 nan 8.380 nan 0.000 0.489 87 E N 1.832 122.084 120.200 0.086 0.000 2.442 87 E HA -0.032 4.319 4.350 0.002 0.000 0.262 87 E C -0.321 176.295 176.600 0.027 0.000 1.004 87 E CA 0.318 56.751 56.400 0.055 0.000 0.928 87 E CB 0.470 30.210 29.700 0.068 0.000 0.937 87 E HN -0.030 nan 8.360 nan 0.000 0.446 88 K N 2.915 123.320 120.400 0.009 0.000 2.352 88 K HA 0.326 4.648 4.320 0.002 0.000 0.240 88 K C -0.468 176.132 176.600 0.000 0.000 1.017 88 K CA -0.922 55.353 56.287 -0.021 0.000 0.851 88 K CB 1.049 33.530 32.500 -0.031 0.000 1.261 88 K HN 0.495 nan 8.250 nan 0.000 0.451 89 E N 1.699 121.896 120.200 -0.005 0.000 2.373 89 E HA 0.021 4.373 4.350 0.002 0.000 0.267 89 E C -0.497 176.139 176.600 0.059 0.000 1.032 89 E CA 0.200 56.643 56.400 0.073 0.000 0.889 89 E CB 0.584 30.346 29.700 0.105 0.000 0.984 89 E HN 0.321 nan 8.360 nan 0.000 0.425 90 E N 2.227 122.484 120.200 0.096 0.000 1.856 90 E HA 0.171 4.522 4.350 0.002 0.000 0.263 90 E C -0.718 175.948 176.600 0.111 0.000 1.137 90 E CA -0.160 56.290 56.400 0.083 0.000 1.007 90 E CB 0.081 29.823 29.700 0.071 0.000 1.117 90 E HN 0.043 nan 8.360 nan 0.000 0.438 91 L N 2.252 123.543 121.223 0.112 0.000 2.555 91 L HA 0.196 4.537 4.340 0.002 0.000 0.264 91 L C -0.377 176.641 176.870 0.247 0.000 0.972 91 L CA -0.386 54.558 54.840 0.173 0.000 0.876 91 L CB 1.592 43.738 42.059 0.145 0.000 1.216 91 L HN 0.225 nan 8.230 nan 0.000 0.415 92 S N 2.942 118.787 115.700 0.242 0.000 2.617 92 S HA 0.379 4.850 4.470 0.002 0.000 0.269 92 S C 1.119 175.890 174.600 0.285 0.000 1.292 92 S CA -0.192 58.157 58.200 0.248 0.000 1.010 92 S CB 1.527 64.817 63.200 0.150 0.000 0.944 92 S HN 0.759 nan 8.310 nan 0.000 0.536 93 R N 1.694 122.263 120.500 0.115 0.000 2.120 93 R HA -0.116 4.225 4.340 0.002 0.000 0.234 93 R C 2.118 178.405 176.300 -0.023 0.000 1.123 93 R CA 2.206 58.133 56.100 -0.288 0.000 0.975 93 R CB -0.698 29.332 30.300 -0.450 0.000 0.866 93 R HN 0.884 nan 8.270 nan 0.000 0.446 94 K N 0.006 120.432 120.400 0.045 0.000 2.025 94 K HA -0.119 4.202 4.320 0.002 0.000 0.207 94 K C 1.314 177.976 176.600 0.103 0.000 1.049 94 K CA 2.062 58.385 56.287 0.059 0.000 0.933 94 K CB -0.240 32.292 32.500 0.052 0.000 0.714 94 K HN 0.121 nan 8.250 nan 0.000 0.438 95 D N -0.084 120.407 120.400 0.151 0.000 2.144 95 D HA -0.143 4.498 4.640 0.002 0.000 0.200 95 D C 1.696 178.152 176.300 0.260 0.000 0.978 95 D CA 0.923 55.032 54.000 0.182 0.000 0.833 95 D CB -0.241 40.670 40.800 0.185 0.000 0.961 95 D HN 0.244 nan 8.370 nan 0.000 0.470 96 F N 2.279 122.326 119.950 0.162 0.000 2.102 96 F HA -0.179 4.349 4.527 0.002 0.000 0.298 96 F C 1.792 177.728 175.800 0.226 0.000 1.105 96 F CA 1.383 59.519 58.000 0.226 0.000 1.239 96 F CB -0.109 39.005 39.000 0.191 0.000 0.991 96 F HN -0.208 nan 8.300 nan 0.000 0.474 97 D N 0.109 120.515 120.400 0.009 0.000 2.117 97 D HA -0.201 4.440 4.640 0.002 0.000 0.197 97 D C 2.114 178.359 176.300 -0.092 0.000 0.987 97 D CA 1.538 55.470 54.000 -0.113 0.000 0.829 97 D CB -0.430 40.360 40.800 -0.018 0.000 0.961 97 D HN 0.418 nan 8.370 nan 0.000 0.460 98 E N 0.161 120.363 120.200 0.003 0.000 2.058 98 E HA -0.188 4.163 4.350 0.002 0.000 0.194 98 E C 1.956 178.567 176.600 0.018 0.000 0.997 98 E CA 1.171 57.580 56.400 0.014 0.000 0.801 98 E CB -0.459 29.276 29.700 0.059 0.000 0.746 98 E HN 0.373 nan 8.360 nan 0.000 0.450 99 W N 0.148 121.376 121.300 -0.120 0.000 2.335 99 W HA -0.176 4.485 4.660 0.002 0.000 0.311 99 W C 1.847 178.248 176.519 -0.198 0.000 1.213 99 W CA 1.480 58.753 57.345 -0.119 0.000 1.274 99 W CB -0.644 28.787 29.460 -0.049 0.000 1.148 99 W HN 0.256 nan 8.180 nan 0.000 0.498 100 L N 1.345 122.375 121.223 -0.321 0.000 2.046 100 L HA -0.193 4.148 4.340 0.002 0.000 0.208 100 L C 2.949 179.566 176.870 -0.423 0.000 1.077 100 L CA 2.644 57.153 54.840 -0.552 0.000 0.747 100 L CB -1.570 40.167 42.059 -0.536 0.000 0.896 100 L HN 0.240 nan 8.230 nan 0.000 0.432 101 S N -1.178 114.355 115.700 -0.277 0.000 2.419 101 S HA -0.205 4.266 4.470 0.002 0.000 0.233 101 S C 1.756 176.225 174.600 -0.219 0.000 1.016 101 S CA 1.042 59.116 58.200 -0.209 0.000 0.974 101 S CB -0.493 62.626 63.200 -0.134 0.000 0.786 101 S HN 0.527 nan 8.310 nan 0.000 0.492 102 K N 0.603 120.852 120.400 -0.250 0.000 2.458 102 K HA 0.333 4.654 4.320 0.002 0.000 0.194 102 K C -0.310 176.116 176.600 -0.291 0.000 1.024 102 K CA -0.064 56.088 56.287 -0.226 0.000 1.108 102 K CB -0.061 32.335 32.500 -0.174 0.000 0.846 102 K HN 0.403 nan 8.250 nan 0.000 0.518 103 L N 1.634 122.626 121.223 -0.384 0.000 2.307 103 L HA 0.191 4.532 4.340 0.002 0.000 0.282 103 L C -0.056 176.655 176.870 -0.264 0.000 1.051 103 L CA -0.433 54.171 54.840 -0.394 0.000 0.804 103 L CB 1.336 43.044 42.059 -0.586 0.000 1.197 103 L HN 0.059 nan 8.230 nan 0.000 0.431 104 E N 4.968 125.066 120.200 -0.170 0.000 2.042 104 E HA 0.352 4.703 4.350 0.002 0.000 0.260 104 E C -0.825 175.767 176.600 -0.012 0.000 0.975 104 E CA -0.183 56.167 56.400 -0.083 0.000 0.799 104 E CB 0.904 30.654 29.700 0.084 0.000 1.131 104 E HN 0.417 nan 8.360 nan 0.000 0.423 105 I N 2.926 123.409 120.570 -0.144 0.000 2.353 105 I HA 0.291 4.462 4.170 0.002 0.000 0.293 105 I C -0.330 175.735 176.117 -0.086 0.000 0.992 105 I CA -0.578 60.694 61.300 -0.047 0.000 1.268 105 I CB 0.562 38.468 38.000 -0.156 0.000 1.387 105 I HN 0.383 nan 8.210 nan 0.000 0.478 106 Y N 2.692 123.031 120.300 0.065 0.000 2.659 106 Y HA 0.525 5.076 4.550 0.002 0.000 0.333 106 Y C 0.302 176.268 175.900 0.109 0.000 1.064 106 Y CA -0.762 57.375 58.100 0.061 0.000 1.141 106 Y CB 2.095 40.569 38.460 0.023 0.000 1.316 106 Y HN 0.412 nan 8.280 nan 0.000 0.509 107 S N 0.902 116.744 115.700 0.237 0.000 2.571 107 S HA 0.535 5.006 4.470 0.002 0.000 0.238 107 S C -0.023 174.653 174.600 0.127 0.000 1.153 107 S CA 0.198 58.478 58.200 0.133 0.000 1.141 107 S CB -0.203 63.063 63.200 0.111 0.000 1.133 107 S HN 1.330 nan 8.310 nan 0.000 0.464 108 G N 4.949 113.806 108.800 0.094 0.000 2.543 108 G HA2 -0.287 3.674 3.960 0.002 0.000 0.286 108 G HA3 -0.287 3.674 3.960 0.002 0.000 0.286 108 G C 0.407 175.381 174.900 0.123 0.000 1.153 108 G CA 0.380 45.526 45.100 0.077 0.000 0.968 108 G HN 0.627 nan 8.290 nan 0.000 0.544 109 N N 1.273 120.054 118.700 0.135 0.000 2.205 109 N HA 0.088 4.829 4.740 0.002 0.000 0.201 109 N C 0.536 176.220 175.510 0.291 0.000 1.128 109 N CA 0.327 53.487 53.050 0.183 0.000 0.867 109 N CB 0.573 39.114 38.487 0.090 0.000 0.996 109 N HN 0.568 nan 8.380 nan 0.000 0.503 110 K N 1.605 122.131 120.400 0.211 0.000 2.227 110 K HA 0.181 4.502 4.320 0.002 0.000 0.280 110 K C 0.032 176.586 176.600 -0.077 0.000 1.041 110 K CA -0.582 55.754 56.287 0.081 0.000 0.905 110 K CB 1.137 33.669 32.500 0.054 0.000 1.068 110 K HN -0.176 nan 8.250 nan 0.000 0.470 111 R N 4.630 124.943 120.500 -0.312 0.000 2.490 111 R HA 0.323 4.665 4.340 0.002 0.000 0.280 111 R C -0.273 175.835 176.300 -0.321 0.000 1.077 111 R CA 0.025 55.736 56.100 -0.648 0.000 1.065 111 R CB 0.193 30.148 30.300 -0.575 0.000 1.003 111 R HN 0.709 nan 8.270 nan 0.000 0.470 112 I N -1.674 118.718 120.570 -0.297 0.000 3.279 112 I HA 0.639 4.810 4.170 0.002 0.000 0.315 112 I C -1.054 174.946 176.117 -0.195 0.000 1.187 112 I CA -1.118 60.077 61.300 -0.175 0.000 0.953 112 I CB 2.587 40.531 38.000 -0.093 0.000 1.279 112 I HN 0.390 nan 8.210 nan 0.000 0.465 113 E N 1.578 121.672 120.200 -0.176 0.000 2.317 113 E HA 0.559 4.910 4.350 0.002 0.000 0.270 113 E C -2.645 173.789 176.600 -0.277 0.000 0.885 113 E CA -1.711 54.569 56.400 -0.201 0.000 0.760 113 E CB 2.138 31.752 29.700 -0.144 0.000 1.227 113 E HN 0.480 nan 8.360 nan 0.000 0.434 114 P HA 0.136 nan 4.420 nan 0.000 0.271 114 P C -0.344 176.742 177.300 -0.356 0.000 1.216 114 P CA -0.048 62.828 63.100 -0.373 0.000 0.776 114 P CB 0.436 31.988 31.700 -0.247 0.000 0.881 115 H N 1.963 120.804 119.070 -0.381 0.000 2.730 115 H HA -0.036 4.521 4.556 0.002 0.000 0.376 115 H C 1.456 176.457 175.328 -0.544 0.000 1.299 115 H CA -0.203 55.503 56.048 -0.571 0.000 1.447 115 H CB 0.090 29.199 29.762 -1.089 0.000 1.493 115 H HN 0.691 nan 8.280 nan 0.000 0.619 116 W N 2.588 123.712 121.300 -0.293 0.000 2.335 116 W HA -0.246 4.415 4.660 0.002 0.000 0.311 116 W C 1.536 178.030 176.519 -0.042 0.000 1.213 116 W CA 1.374 58.639 57.345 -0.133 0.000 1.274 116 W CB -1.369 28.046 29.460 -0.075 0.000 1.148 116 W HN 0.687 nan 8.180 nan 0.000 0.498 117 Y N 1.182 120.729 120.300 -1.256 0.000 2.403 117 Y HA -0.039 4.512 4.550 0.002 0.000 0.291 117 Y C 2.463 178.150 175.900 -0.354 0.000 1.143 117 Y CA 1.649 59.084 58.100 -1.108 0.000 1.257 117 Y CB -1.500 36.067 38.460 -1.488 0.000 0.984 117 Y HN 0.117 nan 8.280 nan 0.000 0.550 118 Q N 1.013 120.604 119.800 -0.349 0.000 2.096 118 Q HA -0.074 4.267 4.340 0.002 0.000 0.197 118 Q C 2.029 178.030 176.000 0.001 0.000 0.964 118 Q CA 1.291 57.030 55.803 -0.107 0.000 0.838 118 Q CB -0.101 28.507 28.738 -0.217 0.000 0.906 118 Q HN 0.564 nan 8.270 nan 0.000 0.444 119 K N 0.693 121.111 120.400 0.029 0.000 2.057 119 K HA -0.126 4.195 4.320 0.002 0.000 0.206 119 K C 1.512 178.253 176.600 0.234 0.000 1.050 119 K CA 1.205 57.627 56.287 0.225 0.000 0.935 119 K CB 0.023 32.672 32.500 0.249 0.000 0.715 119 K HN 0.126 nan 8.250 nan 0.000 0.439 120 D N 0.842 121.378 120.400 0.227 0.000 2.178 120 D HA -0.096 4.545 4.640 0.002 0.000 0.202 120 D C 1.798 178.211 176.300 0.187 0.000 0.974 120 D CA 1.052 55.218 54.000 0.276 0.000 0.841 120 D CB -0.070 41.011 40.800 0.468 0.000 0.953 120 D HN 0.196 nan 8.370 nan 0.000 0.478 121 A N 0.405 123.352 122.820 0.212 0.000 1.873 121 A HA -0.106 4.216 4.320 0.002 0.000 0.215 121 A C 2.502 180.020 177.584 -0.110 0.000 1.186 121 A CA 1.076 53.205 52.037 0.154 0.000 0.616 121 A CB -0.695 18.392 19.000 0.145 0.000 0.823 121 A HN 0.129 nan 8.150 nan 0.000 0.442 122 V N -1.094 118.770 119.914 -0.083 0.000 2.295 122 V HA -0.236 3.885 4.120 0.002 0.000 0.246 122 V C 2.290 178.153 176.094 -0.386 0.000 1.049 122 V CA 2.153 64.346 62.300 -0.177 0.000 1.024 122 V CB -1.000 30.879 31.823 0.094 0.000 0.648 122 V HN 0.598 nan 8.190 nan 0.000 0.447 123 F N 1.239 120.791 119.950 -0.662 0.000 2.095 123 F HA -0.170 4.359 4.527 0.002 0.000 0.298 123 F C 2.507 177.970 175.800 -0.562 0.000 1.104 123 F CA 1.946 59.394 58.000 -0.921 0.000 1.232 123 F CB -0.295 38.204 39.000 -0.834 0.000 0.987 123 F HN 0.125 nan 8.300 nan 0.000 0.475 124 E N 0.309 120.169 120.200 -0.566 0.000 2.051 124 E HA -0.140 4.211 4.350 0.002 0.000 0.192 124 E C 2.542 178.853 176.600 -0.483 0.000 0.991 124 E CA 1.175 57.168 56.400 -0.678 0.000 0.799 124 E CB -1.278 27.742 29.700 -1.133 0.000 0.748 124 E HN 0.523 nan 8.360 nan 0.000 0.449 125 G N 1.404 109.955 108.800 -0.415 0.000 2.480 125 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 125 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 125 G C 1.592 176.484 174.900 -0.014 0.000 1.200 125 G CA 0.729 45.675 45.100 -0.256 0.000 0.782 125 G HN 0.150 nan 8.290 nan 0.000 0.554 126 L N 0.517 121.586 121.223 -0.257 0.000 1.990 126 L HA -0.083 4.258 4.340 0.002 0.000 0.213 126 L C 3.219 180.004 176.870 -0.142 0.000 1.072 126 L CA 1.081 55.815 54.840 -0.177 0.000 0.755 126 L CB -0.953 40.742 42.059 -0.608 0.000 0.889 126 L HN 0.125 nan 8.230 nan 0.000 0.432 127 V N -0.062 119.579 119.914 -0.455 0.000 2.407 127 V HA -0.249 3.872 4.120 0.002 0.000 0.248 127 V C 1.887 177.857 176.094 -0.207 0.000 1.055 127 V CA 1.738 63.798 62.300 -0.400 0.000 1.049 127 V CB -0.589 30.826 31.823 -0.679 0.000 0.662 127 V HN 0.531 nan 8.190 nan 0.000 0.455 128 N N -0.890 117.705 118.700 -0.175 0.000 2.336 128 N HA 0.055 4.797 4.740 0.002 0.000 0.189 128 N C 1.235 176.701 175.510 -0.073 0.000 1.113 128 N CA 0.181 53.173 53.050 -0.096 0.000 0.858 128 N CB 0.539 38.976 38.487 -0.083 0.000 0.970 128 N HN 0.299 nan 8.380 nan 0.000 0.471 129 R N -0.149 120.332 120.500 -0.031 0.000 2.299 129 R HA -0.215 4.126 4.340 0.002 0.000 0.153 129 R C -0.053 176.132 176.300 -0.191 0.000 0.885 129 R CA 2.110 58.082 56.100 -0.213 0.000 1.883 129 R CB -1.007 28.950 30.300 -0.572 0.000 0.864 129 R HN 0.471 nan 8.270 nan 0.000 0.666 130 R N 0.287 120.708 120.500 -0.131 0.000 2.538 130 R HA 0.791 5.132 4.340 0.002 0.000 0.292 130 R C -0.990 175.370 176.300 0.100 0.000 1.008 130 R CA -1.000 55.010 56.100 -0.151 0.000 0.896 130 R CB 2.641 32.789 30.300 -0.253 0.000 1.187 130 R HN 0.148 nan 8.270 nan 0.000 0.440 131 R N 2.313 122.980 120.500 0.278 0.000 2.690 131 R HA 0.431 4.773 4.340 0.002 0.000 0.269 131 R C -1.528 174.952 176.300 0.300 0.000 1.037 131 R CA -0.579 55.696 56.100 0.290 0.000 0.877 131 R CB 1.932 32.388 30.300 0.261 0.000 1.255 131 R HN 0.740 nan 8.270 nan 0.000 0.467 132 I N 4.260 124.951 120.570 0.201 0.000 2.304 132 I HA 0.286 4.457 4.170 0.002 0.000 0.291 132 I C -0.403 175.769 176.117 0.092 0.000 1.018 132 I CA -0.512 60.835 61.300 0.077 0.000 1.260 132 I CB 1.117 39.149 38.000 0.054 0.000 1.390 132 I HN 0.366 nan 8.210 nan 0.000 0.475 133 L N 7.015 128.268 121.223 0.050 0.000 2.268 133 L HA 0.274 4.615 4.340 0.002 0.000 0.289 133 L C 0.524 177.388 176.870 -0.010 0.000 1.064 133 L CA -0.058 54.822 54.840 0.068 0.000 0.824 133 L CB 0.094 42.175 42.059 0.037 0.000 1.202 133 L HN 0.593 nan 8.230 nan 0.000 0.433 134 N N 5.159 123.838 118.700 -0.034 0.000 2.555 134 N HA 0.429 5.170 4.740 0.002 0.000 0.244 134 N C -1.264 174.173 175.510 -0.122 0.000 1.114 134 N CA -0.409 52.587 53.050 -0.090 0.000 0.963 134 N CB 0.372 38.797 38.487 -0.104 0.000 1.276 134 N HN 0.423 nan 8.380 nan 0.000 0.510 135 L N 4.350 125.510 121.223 -0.105 0.000 2.445 135 L HA 0.561 4.902 4.340 0.002 0.000 0.262 135 L C -2.093 174.709 176.870 -0.113 0.000 0.974 135 L CA -1.818 52.944 54.840 -0.129 0.000 0.822 135 L CB 2.437 44.438 42.059 -0.097 0.000 1.339 135 L HN 0.397 nan 8.230 nan 0.000 0.409 136 P HA 0.076 nan 4.420 nan 0.000 0.272 136 P C 0.163 177.427 177.300 -0.061 0.000 1.254 136 P CA -0.183 62.853 63.100 -0.107 0.000 0.795 136 P CB 0.577 32.199 31.700 -0.130 0.000 1.022 137 T N -1.225 113.309 114.554 -0.033 0.000 2.867 137 T HA -0.058 4.293 4.350 0.002 0.000 0.268 137 T C 1.266 175.978 174.700 0.019 0.000 1.057 137 T CA 1.384 63.487 62.100 0.006 0.000 1.136 137 T CB -0.596 68.282 68.868 0.018 0.000 0.874 137 T HN 0.646 nan 8.240 nan 0.000 0.466 138 S N 0.667 116.367 115.700 0.001 0.000 2.633 138 S HA 0.512 4.983 4.470 0.002 0.000 0.257 138 S C 1.294 175.909 174.600 0.026 0.000 1.265 138 S CA -0.294 57.922 58.200 0.026 0.000 0.980 138 S CB 0.320 63.523 63.200 0.005 0.000 1.017 138 S HN 0.980 nan 8.310 nan 0.000 0.577 139 A N -1.031 121.850 122.820 0.102 0.000 2.952 139 A HA 0.121 4.442 4.320 0.002 0.000 0.252 139 A C 1.268 179.002 177.584 0.251 0.000 1.323 139 A CA 0.916 53.098 52.037 0.242 0.000 0.957 139 A CB -2.552 16.384 19.000 -0.107 0.000 1.130 139 A HN 2.713 nan 8.150 nan 0.000 0.799 140 G N -0.521 108.388 108.800 0.183 0.000 2.376 140 G HA2 -0.220 3.741 3.960 0.002 0.000 0.226 140 G HA3 -0.220 3.741 3.960 0.002 0.000 0.226 140 G C 0.726 175.704 174.900 0.130 0.000 0.268 140 G CA 0.709 45.904 45.100 0.159 0.000 1.066 140 G HN 1.016 nan 8.290 nan 0.000 0.474 141 R N 1.892 122.457 120.500 0.109 0.000 2.193 141 R HA -0.030 4.311 4.340 0.002 0.000 0.213 141 R C 2.822 179.195 176.300 0.122 0.000 1.055 141 R CA 0.909 57.060 56.100 0.086 0.000 0.995 141 R CB -0.283 30.054 30.300 0.061 0.000 0.893 141 R HN 0.587 nan 8.270 nan 0.000 0.459 142 S N 1.822 117.631 115.700 0.182 0.000 2.368 142 S HA -0.200 4.271 4.470 0.002 0.000 0.226 142 S C 1.911 176.698 174.600 0.311 0.000 1.044 142 S CA 1.530 59.915 58.200 0.308 0.000 1.062 142 S CB -0.174 63.244 63.200 0.362 0.000 0.931 142 S HN 0.281 nan 8.310 nan 0.000 0.440 143 L N 1.231 122.525 121.223 0.118 0.000 2.141 143 L HA 0.132 4.473 4.340 0.002 0.000 0.209 143 L C 2.105 178.860 176.870 -0.191 0.000 1.094 143 L CA 1.518 56.152 54.840 -0.344 0.000 0.763 143 L CB -0.548 41.205 42.059 -0.511 0.000 0.908 143 L HN 0.460 nan 8.230 nan 0.000 0.437 144 I N -0.826 119.712 120.570 -0.054 0.000 2.226 144 I HA -0.337 3.834 4.170 0.002 0.000 0.245 144 I C 2.462 178.572 176.117 -0.012 0.000 1.100 144 I CA 1.445 62.723 61.300 -0.036 0.000 1.374 144 I CB -0.270 37.721 38.000 -0.014 0.000 1.057 144 I HN 0.418 nan 8.210 nan 0.000 0.413 145 Q N 0.512 120.354 119.800 0.071 0.000 2.079 145 Q HA -0.168 4.174 4.340 0.002 0.000 0.200 145 Q C 2.466 178.551 176.000 0.141 0.000 0.974 145 Q CA 1.642 57.542 55.803 0.163 0.000 0.840 145 Q CB -0.320 28.595 28.738 0.296 0.000 0.898 145 Q HN 0.561 nan 8.270 nan 0.000 0.430 146 A N 1.113 123.883 122.820 -0.083 0.000 1.908 146 A HA -0.172 4.149 4.320 0.002 0.000 0.218 146 A C 2.102 179.627 177.584 -0.099 0.000 1.181 146 A CA 1.205 52.888 52.037 -0.590 0.000 0.627 146 A CB -0.695 17.853 19.000 -0.752 0.000 0.818 146 A HN 0.279 nan 8.150 nan 0.000 0.445 147 L N -0.870 120.328 121.223 -0.042 0.000 2.056 147 L HA -0.153 4.188 4.340 0.002 0.000 0.207 147 L C 2.583 179.614 176.870 0.268 0.000 1.078 147 L CA 0.950 55.878 54.840 0.146 0.000 0.749 147 L CB -0.498 41.637 42.059 0.127 0.000 0.901 147 L HN 0.368 nan 8.230 nan 0.000 0.433 148 L N -0.432 120.869 121.223 0.130 0.000 2.017 148 L HA -0.220 4.122 4.340 0.002 0.000 0.208 148 L C 2.866 179.865 176.870 0.215 0.000 1.073 148 L CA 1.297 56.190 54.840 0.088 0.000 0.745 148 L CB -0.681 41.353 42.059 -0.041 0.000 0.894 148 L HN 0.251 nan 8.230 nan 0.000 0.432 149 A N -0.129 122.846 122.820 0.258 0.000 1.902 149 A HA -0.250 4.071 4.320 0.002 0.000 0.217 149 A C 2.320 180.228 177.584 0.539 0.000 1.181 149 A CA 1.804 54.064 52.037 0.372 0.000 0.623 149 A CB -0.470 18.731 19.000 0.334 0.000 0.818 149 A HN 0.277 nan 8.150 nan 0.000 0.443 150 R N -1.257 119.539 120.500 0.494 0.000 2.073 150 R HA -0.176 4.165 4.340 0.002 0.000 0.234 150 R C 1.949 178.466 176.300 0.361 0.000 1.134 150 R CA 2.134 58.427 56.100 0.322 0.000 0.952 150 R CB -1.124 29.301 30.300 0.208 0.000 0.850 150 R HN 0.600 nan 8.270 nan 0.000 0.433 151 Y N -0.306 120.142 120.300 0.247 0.000 2.081 151 Y HA -0.339 4.212 4.550 0.002 0.000 0.280 151 Y C 2.040 177.919 175.900 -0.035 0.000 1.163 151 Y CA 2.332 60.365 58.100 -0.110 0.000 1.135 151 Y CB -0.739 37.510 38.460 -0.352 0.000 0.970 151 Y HN 0.258 nan 8.280 nan 0.000 0.498 152 Y N -0.031 120.340 120.300 0.118 0.000 2.097 152 Y HA -0.338 4.213 4.550 0.002 0.000 0.282 152 Y C 2.437 178.398 175.900 0.102 0.000 1.152 152 Y CA 2.048 60.189 58.100 0.069 0.000 1.136 152 Y CB -0.837 37.607 38.460 -0.026 0.000 0.975 152 Y HN 0.288 nan 8.280 nan 0.000 0.498 153 L N 0.708 122.086 121.223 0.259 0.000 2.051 153 L HA -0.273 4.069 4.340 0.002 0.000 0.214 153 L C 2.044 178.905 176.870 -0.016 0.000 1.076 153 L CA 2.341 57.287 54.840 0.176 0.000 0.758 153 L CB -0.611 41.594 42.059 0.243 0.000 0.890 153 L HN 0.333 nan 8.230 nan 0.000 0.433 154 E N -1.125 119.026 120.200 -0.081 0.000 2.358 154 E HA -0.075 4.276 4.350 0.002 0.000 0.195 154 E C 1.129 177.552 176.600 -0.295 0.000 1.010 154 E CA 0.687 56.996 56.400 -0.151 0.000 0.856 154 E CB 0.056 29.703 29.700 -0.089 0.000 0.795 154 E HN 0.613 nan 8.360 nan 0.000 0.504 155 N N -1.002 117.443 118.700 -0.425 0.000 2.210 155 N HA 0.068 4.809 4.740 0.002 0.000 0.203 155 N C -0.627 174.414 175.510 -0.781 0.000 1.175 155 N CA 0.271 52.960 53.050 -0.602 0.000 0.894 155 N CB 0.935 38.951 38.487 -0.785 0.000 1.041 155 N HN 0.024 nan 8.380 nan 0.000 0.506 156 Y N 0.377 120.366 120.300 -0.518 0.000 2.638 156 Y HA 0.327 4.878 4.550 0.002 0.000 0.339 156 Y C 1.143 176.859 175.900 -0.306 0.000 1.084 156 Y CA -0.825 56.970 58.100 -0.508 0.000 1.068 156 Y CB 1.458 39.337 38.460 -0.968 0.000 1.294 156 Y HN -0.248 nan 8.280 nan 0.000 0.480 157 E N 0.544 120.780 120.200 0.060 0.000 2.340 157 E HA 0.122 4.474 4.350 0.002 0.000 0.194 157 E C 0.871 177.578 176.600 0.178 0.000 0.996 157 E CA 0.184 56.640 56.400 0.095 0.000 0.869 157 E CB 0.340 30.081 29.700 0.070 0.000 0.835 157 E HN 0.802 nan 8.360 nan 0.000 0.493 158 G N 1.242 110.238 108.800 0.326 0.000 2.611 158 G HA2 0.124 4.086 3.960 0.002 0.000 0.273 158 G HA3 0.124 4.086 3.960 0.002 0.000 0.273 158 G C -0.060 175.011 174.900 0.285 0.000 1.305 158 G CA -0.429 44.835 45.100 0.272 0.000 1.010 158 G HN -0.074 nan 8.290 nan 0.000 0.509 159 K N -1.292 119.136 120.400 0.046 0.000 2.132 159 K HA 0.535 4.857 4.320 0.002 0.000 0.241 159 K C -0.819 175.835 176.600 0.090 0.000 1.000 159 K CA -0.493 55.820 56.287 0.042 0.000 0.911 159 K CB 1.707 34.090 32.500 -0.195 0.000 1.093 159 K HN 0.240 nan 8.250 nan 0.000 0.460 160 I N 1.985 122.639 120.570 0.140 0.000 2.406 160 I HA 0.226 4.397 4.170 0.002 0.000 0.290 160 I C -1.091 175.058 176.117 0.054 0.000 0.999 160 I CA -0.826 60.488 61.300 0.023 0.000 1.124 160 I CB 1.523 39.528 38.000 0.008 0.000 1.289 160 I HN 0.257 nan 8.210 nan 0.000 0.441 161 L N 8.293 129.409 121.223 -0.179 0.000 2.313 161 L HA 0.652 4.993 4.340 0.002 0.000 0.283 161 L C -0.962 175.736 176.870 -0.288 0.000 1.013 161 L CA -0.072 54.483 54.840 -0.475 0.000 0.816 161 L CB 1.006 42.290 42.059 -1.292 0.000 1.236 161 L HN 0.421 nan 8.230 nan 0.000 0.419 162 I N 6.396 126.827 120.570 -0.232 0.000 2.436 162 I HA 0.413 4.585 4.170 0.002 0.000 0.289 162 I C -0.689 175.292 176.117 -0.227 0.000 1.010 162 I CA -0.481 60.708 61.300 -0.186 0.000 1.098 162 I CB 1.763 39.661 38.000 -0.169 0.000 1.266 162 I HN 0.496 nan 8.210 nan 0.000 0.434 163 I N 7.033 127.452 120.570 -0.253 0.000 2.354 163 I HA 0.458 4.629 4.170 0.002 0.000 0.292 163 I C -0.097 175.883 176.117 -0.229 0.000 0.989 163 I CA -0.842 60.243 61.300 -0.359 0.000 1.188 163 I CB 1.747 39.305 38.000 -0.737 0.000 1.342 163 I HN 0.311 nan 8.210 nan 0.000 0.457 164 V N 3.406 123.215 119.914 -0.175 0.000 3.046 164 V HA 0.565 4.686 4.120 0.002 0.000 0.316 164 V C -2.466 173.621 176.094 -0.012 0.000 1.104 164 V CA -1.719 60.536 62.300 -0.074 0.000 1.006 164 V CB 1.487 33.268 31.823 -0.070 0.000 1.058 164 V HN 0.409 nan 8.190 nan 0.000 0.440 165 P HA 0.015 nan 4.420 nan 0.000 0.213 165 P C 0.673 178.005 177.300 0.053 0.000 1.170 165 P CA 1.909 65.052 63.100 0.071 0.000 0.893 165 P CB -0.048 31.674 31.700 0.037 0.000 0.784 166 T N -5.366 109.202 114.554 0.024 0.000 2.949 166 T HA 0.346 4.697 4.350 0.002 0.000 0.287 166 T C 1.247 175.947 174.700 0.001 0.000 1.034 166 T CA 0.039 62.150 62.100 0.017 0.000 1.018 166 T CB 0.906 69.783 68.868 0.016 0.000 1.135 166 T HN 0.059 nan 8.240 nan 0.000 0.532 167 T N -1.465 113.088 114.554 -0.000 0.000 2.951 167 T HA 0.054 4.405 4.350 0.002 0.000 0.268 167 T C 2.278 176.970 174.700 -0.012 0.000 1.073 167 T CA 0.871 62.964 62.100 -0.010 0.000 1.134 167 T CB -0.875 67.988 68.868 -0.008 0.000 0.884 167 T HN 0.831 nan 8.240 nan 0.000 0.479 168 A N 1.823 124.640 122.820 -0.005 0.000 1.902 168 A HA 0.182 4.503 4.320 0.002 0.000 0.217 168 A C 2.414 179.993 177.584 -0.008 0.000 1.181 168 A CA 1.266 53.301 52.037 -0.004 0.000 0.623 168 A CB -0.886 18.116 19.000 0.003 0.000 0.818 168 A HN 0.545 nan 8.150 nan 0.000 0.443 169 L N -0.718 120.499 121.223 -0.010 0.000 2.201 169 L HA -0.130 4.211 4.340 0.002 0.000 0.212 169 L C 2.692 179.537 176.870 -0.042 0.000 1.105 169 L CA 1.465 56.295 54.840 -0.017 0.000 0.775 169 L CB -0.860 41.193 42.059 -0.010 0.000 0.913 169 L HN 0.338 nan 8.230 nan 0.000 0.440 170 T N -0.908 113.619 114.554 -0.046 0.000 2.684 170 T HA -0.195 4.156 4.350 0.002 0.000 0.267 170 T C 1.913 176.574 174.700 -0.065 0.000 1.036 170 T CA 2.082 64.140 62.100 -0.069 0.000 1.148 170 T CB -0.256 68.580 68.868 -0.054 0.000 0.863 170 T HN 0.355 nan 8.240 nan 0.000 0.436 171 T N 1.420 115.954 114.554 -0.034 0.000 2.737 171 T HA -0.112 4.239 4.350 0.002 0.000 0.265 171 T C 2.110 176.806 174.700 -0.006 0.000 1.038 171 T CA 1.301 63.393 62.100 -0.012 0.000 1.144 171 T CB -0.337 68.528 68.868 -0.005 0.000 0.866 171 T HN 0.257 nan 8.240 nan 0.000 0.434 172 Q N 0.725 120.517 119.800 -0.013 0.000 2.096 172 Q HA -0.107 4.234 4.340 0.002 0.000 0.204 172 Q C 2.194 178.180 176.000 -0.023 0.000 0.982 172 Q CA 1.605 57.404 55.803 -0.005 0.000 0.850 172 Q CB -0.476 28.263 28.738 0.002 0.000 0.901 172 Q HN 0.397 nan 8.270 nan 0.000 0.422 173 M N -0.346 119.209 119.600 -0.076 0.000 2.080 173 M HA -0.103 4.378 4.480 0.002 0.000 0.260 173 M C 1.871 178.005 176.300 -0.277 0.000 1.068 173 M CA 2.113 57.306 55.300 -0.179 0.000 1.109 173 M CB -0.799 31.630 32.600 -0.285 0.000 1.342 173 M HN 0.255 nan 8.290 nan 0.000 0.405 174 A N -0.336 122.358 122.820 -0.211 0.000 1.858 174 A HA -0.189 4.133 4.320 0.002 0.000 0.216 174 A C 1.914 179.491 177.584 -0.012 0.000 1.190 174 A CA 2.224 54.178 52.037 -0.138 0.000 0.617 174 A CB -1.270 17.744 19.000 0.024 0.000 0.827 174 A HN 0.560 nan 8.150 nan 0.000 0.443 175 D N 0.206 120.653 120.400 0.077 0.000 2.149 175 D HA -0.122 4.520 4.640 0.002 0.000 0.198 175 D C 1.392 177.697 176.300 0.008 0.000 0.990 175 D CA 1.397 55.453 54.000 0.092 0.000 0.839 175 D CB -0.318 40.539 40.800 0.095 0.000 0.948 175 D HN 0.400 nan 8.370 nan 0.000 0.460 176 D N -0.611 119.793 120.400 0.006 0.000 2.117 176 D HA -0.090 4.551 4.640 0.002 0.000 0.198 176 D C 2.040 178.340 176.300 -0.001 0.000 0.982 176 D CA 0.428 54.370 54.000 -0.096 0.000 0.828 176 D CB -0.428 40.376 40.800 0.006 0.000 0.967 176 D HN 0.293 nan 8.370 nan 0.000 0.464 177 F N 0.858 120.798 119.950 -0.016 0.000 2.161 177 F HA -0.221 4.307 4.527 0.002 0.000 0.300 177 F C 2.461 178.338 175.800 0.129 0.000 1.089 177 F CA 0.806 58.901 58.000 0.158 0.000 1.282 177 F CB 0.001 39.020 39.000 0.033 0.000 1.010 177 F HN -0.088 nan 8.300 nan 0.000 0.485 178 V N -2.189 117.801 119.914 0.127 0.000 2.488 178 V HA -0.213 3.908 4.120 0.002 0.000 0.246 178 V C 1.672 177.771 176.094 0.008 0.000 1.046 178 V CA 2.141 64.450 62.300 0.015 0.000 1.053 178 V CB -0.679 31.024 31.823 -0.200 0.000 0.679 178 V HN 0.216 nan 8.190 nan 0.000 0.458 179 D N -0.104 120.261 120.400 -0.057 0.000 2.116 179 D HA -0.239 4.402 4.640 0.002 0.000 0.193 179 D C 1.870 178.149 176.300 -0.036 0.000 0.998 179 D CA 2.107 56.046 54.000 -0.102 0.000 0.836 179 D CB -0.392 40.275 40.800 -0.222 0.000 0.951 179 D HN 0.599 nan 8.370 nan 0.000 0.449 180 Y N 0.287 120.639 120.300 0.086 0.000 2.403 180 Y HA 0.025 4.576 4.550 0.002 0.000 0.291 180 Y C 0.992 176.938 175.900 0.076 0.000 1.143 180 Y CA 1.100 59.245 58.100 0.073 0.000 1.257 180 Y CB -0.156 38.315 38.460 0.018 0.000 0.984 180 Y HN -0.024 nan 8.280 nan 0.000 0.550 181 R N -1.413 119.187 120.500 0.166 0.000 3.532 181 R HA -0.203 4.138 4.340 0.002 0.000 0.284 181 R C 0.324 176.645 176.300 0.035 0.000 1.140 181 R CA 0.448 56.586 56.100 0.064 0.000 0.768 181 R CB -1.977 28.325 30.300 0.004 0.000 1.252 181 R HN 0.235 nan 8.270 nan 0.000 0.454 182 L N -0.786 120.471 121.223 0.057 0.000 2.638 182 L HA 0.422 4.763 4.340 0.002 0.000 0.232 182 L C -0.084 176.560 176.870 -0.376 0.000 1.099 182 L CA 1.338 56.097 54.840 -0.134 0.000 0.883 182 L CB 0.518 42.523 42.059 -0.090 0.000 1.136 182 L HN 0.162 nan 8.230 nan 0.000 0.492 183 F N -2.154 117.806 119.950 0.016 0.000 2.686 183 F HA 0.487 5.016 4.527 0.002 0.000 0.311 183 F C 0.048 175.858 175.800 0.016 0.000 1.128 183 F CA -0.844 57.185 58.000 0.049 0.000 0.946 183 F CB 1.651 40.735 39.000 0.140 0.000 1.336 183 F HN -0.260 nan 8.300 nan 0.000 0.457 184 S N -0.721 115.119 115.700 0.234 0.000 2.566 184 S HA 0.394 4.865 4.470 0.002 0.000 0.298 184 S C 0.303 174.966 174.600 0.105 0.000 1.083 184 S CA -0.643 57.623 58.200 0.109 0.000 0.978 184 S CB 1.379 64.640 63.200 0.101 0.000 1.073 184 S HN 0.709 nan 8.310 nan 0.000 0.491 185 H N 1.587 120.735 119.070 0.131 0.000 2.460 185 H HA -0.074 4.483 4.556 0.002 0.000 0.297 185 H C 2.247 177.636 175.328 0.102 0.000 1.103 185 H CA 1.828 57.938 56.048 0.104 0.000 1.292 185 H CB -0.449 29.356 29.762 0.071 0.000 1.376 185 H HN 0.830 nan 8.280 nan 0.000 0.531 186 A N 0.451 123.396 122.820 0.208 0.000 2.067 186 A HA -0.104 4.217 4.320 0.002 0.000 0.219 186 A C 2.366 180.045 177.584 0.157 0.000 1.158 186 A CA 1.001 53.133 52.037 0.160 0.000 0.661 186 A CB -0.405 18.668 19.000 0.122 0.000 0.801 186 A HN 0.295 nan 8.150 nan 0.000 0.452 187 M N -0.815 118.896 119.600 0.185 0.000 2.561 187 M HA 0.283 4.764 4.480 0.002 0.000 0.238 187 M C -0.532 175.872 176.300 0.172 0.000 1.131 187 M CA 0.654 56.083 55.300 0.215 0.000 1.046 187 M CB 0.236 33.043 32.600 0.345 0.000 1.532 187 M HN 0.175 nan 8.290 nan 0.000 0.497 188 I N 0.977 121.628 120.570 0.135 0.000 2.420 188 I HA 0.235 4.406 4.170 0.002 0.000 0.282 188 I C -0.210 175.956 176.117 0.081 0.000 1.019 188 I CA -0.571 60.768 61.300 0.065 0.000 1.130 188 I CB 1.307 39.315 38.000 0.013 0.000 1.262 188 I HN -0.023 nan 8.210 nan 0.000 0.454 189 K N 7.498 127.938 120.400 0.066 0.000 2.264 189 K HA 0.375 4.696 4.320 0.002 0.000 0.277 189 K C -0.606 176.021 176.600 0.045 0.000 1.067 189 K CA -0.564 55.766 56.287 0.072 0.000 0.900 189 K CB 0.742 33.297 32.500 0.092 0.000 1.124 189 K HN 0.455 nan 8.250 nan 0.000 0.469 190 K N 5.575 125.994 120.400 0.032 0.000 2.205 190 K HA 0.307 4.628 4.320 0.002 0.000 0.279 190 K C 0.172 176.777 176.600 0.008 0.000 1.027 190 K CA -0.526 55.764 56.287 0.005 0.000 0.932 190 K CB 0.863 33.362 32.500 -0.003 0.000 1.032 190 K HN 0.587 nan 8.250 nan 0.000 0.466 191 I N -1.862 118.708 120.570 -0.000 0.000 2.910 191 I HA 0.739 4.910 4.170 0.002 0.000 0.310 191 I C 0.403 176.500 176.117 -0.033 0.000 1.043 191 I CA -0.610 60.683 61.300 -0.011 0.000 1.053 191 I CB 1.762 39.763 38.000 0.002 0.000 1.242 191 I HN 0.760 nan 8.210 nan 0.000 0.452 192 G N 2.314 111.087 108.800 -0.046 0.000 2.645 192 G HA2 -0.202 3.759 3.960 0.002 0.000 0.239 192 G HA3 -0.202 3.759 3.960 0.002 0.000 0.239 192 G C 0.647 175.528 174.900 -0.031 0.000 1.331 192 G CA 0.054 45.129 45.100 -0.042 0.000 0.890 192 G HN 1.507 nan 8.290 nan 0.000 0.572 193 G N -0.124 108.662 108.800 -0.024 0.000 2.499 193 G HA2 0.226 4.187 3.960 0.002 0.000 0.221 193 G HA3 0.226 4.187 3.960 0.002 0.000 0.221 193 G C 1.669 176.557 174.900 -0.020 0.000 1.109 193 G CA 1.752 46.840 45.100 -0.019 0.000 0.749 193 G HN 1.901 nan 8.290 nan 0.000 0.568 194 G N -0.000 108.786 108.800 -0.022 0.000 2.920 194 G HA2 0.407 4.368 3.960 0.002 0.000 0.208 194 G HA3 0.407 4.368 3.960 0.002 0.000 0.208 194 G C 0.748 175.635 174.900 -0.022 0.000 1.159 194 G CA 0.591 45.678 45.100 -0.022 0.000 0.784 194 G HN 0.667 nan 8.290 nan 0.000 0.535 195 A N 0.174 122.981 122.820 -0.022 0.000 2.407 195 A HA 0.659 4.980 4.320 0.002 0.000 0.248 195 A C 0.563 178.133 177.584 -0.023 0.000 1.082 195 A CA -0.070 51.955 52.037 -0.021 0.000 0.785 195 A CB 0.611 19.596 19.000 -0.025 0.000 1.020 195 A HN 0.222 nan 8.150 nan 0.000 0.489 196 S N -0.080 115.607 115.700 -0.022 0.000 2.745 196 S HA 0.282 4.753 4.470 0.002 0.000 0.292 196 S C 0.976 175.565 174.600 -0.017 0.000 1.133 196 S CA -0.728 57.457 58.200 -0.025 0.000 0.998 196 S CB 1.284 64.462 63.200 -0.038 0.000 1.087 196 S HN 0.653 nan 8.310 nan 0.000 0.551 197 K N 0.940 121.336 120.400 -0.008 0.000 2.515 197 K HA -0.084 4.237 4.320 0.002 0.000 0.196 197 K C 0.420 177.033 176.600 0.021 0.000 1.038 197 K CA 1.140 57.426 56.287 -0.002 0.000 0.967 197 K CB -0.144 32.365 32.500 0.015 0.000 0.780 197 K HN 0.553 nan 8.250 nan 0.000 0.483 198 D N -0.568 119.866 120.400 0.058 0.000 2.433 198 D HA -0.036 4.605 4.640 0.002 0.000 0.211 198 D C 0.765 177.136 176.300 0.118 0.000 1.114 198 D CA 0.023 54.126 54.000 0.173 0.000 0.837 198 D CB 0.094 41.025 40.800 0.219 0.000 0.984 198 D HN -0.100 nan 8.370 nan 0.000 0.505 199 D N 1.589 122.005 120.400 0.026 0.000 2.310 199 D HA -0.117 4.525 4.640 0.002 0.000 0.212 199 D C 1.814 178.103 176.300 -0.018 0.000 0.965 199 D CA 0.753 54.769 54.000 0.027 0.000 0.879 199 D CB 0.249 41.057 40.800 0.013 0.000 0.921 199 D HN 0.577 nan 8.370 nan 0.000 0.510 200 K N -0.274 120.042 120.400 -0.139 0.000 2.362 200 K HA -0.129 4.192 4.320 0.002 0.000 0.200 200 K C 1.292 177.746 176.600 -0.244 0.000 1.046 200 K CA 0.932 57.082 56.287 -0.229 0.000 0.952 200 K CB -0.252 32.034 32.500 -0.356 0.000 0.753 200 K HN 0.139 nan 8.250 nan 0.000 0.466 201 Y N 1.814 122.131 120.300 0.027 0.000 2.490 201 Y HA 0.162 4.714 4.550 0.002 0.000 0.285 201 Y C 0.574 176.496 175.900 0.036 0.000 1.117 201 Y CA 0.167 58.284 58.100 0.028 0.000 1.262 201 Y CB 0.248 38.723 38.460 0.025 0.000 1.043 201 Y HN -0.081 nan 8.280 nan 0.000 0.553 202 K N 1.594 122.094 120.400 0.166 0.000 3.322 202 K HA 0.015 4.336 4.320 0.002 0.000 0.291 202 K C 0.403 177.062 176.600 0.097 0.000 1.131 202 K CA -0.096 56.268 56.287 0.128 0.000 1.185 202 K CB -0.356 32.216 32.500 0.120 0.000 1.338 202 K HN 0.375 nan 8.250 nan 0.000 0.380 203 N N 1.208 119.961 118.700 0.089 0.000 2.309 203 N HA -0.130 4.611 4.740 0.002 0.000 0.182 203 N C 0.279 175.818 175.510 0.048 0.000 1.018 203 N CA 1.284 54.374 53.050 0.068 0.000 0.876 203 N CB 0.182 38.706 38.487 0.061 0.000 0.972 203 N HN 0.384 nan 8.380 nan 0.000 0.434 204 D N 0.186 120.619 120.400 0.054 0.000 2.369 204 D HA 0.185 4.826 4.640 0.002 0.000 0.211 204 D C 0.167 176.498 176.300 0.052 0.000 1.077 204 D CA -0.138 53.885 54.000 0.038 0.000 0.842 204 D CB 0.270 41.095 40.800 0.041 0.000 0.947 204 D HN 0.150 nan 8.370 nan 0.000 0.509 205 A N 2.010 124.874 122.820 0.072 0.000 2.567 205 A HA 0.113 4.434 4.320 0.002 0.000 0.240 205 A C -1.038 176.601 177.584 0.092 0.000 1.053 205 A CA -0.654 51.441 52.037 0.096 0.000 0.755 205 A CB 0.347 19.410 19.000 0.104 0.000 0.978 205 A HN 0.050 nan 8.150 nan 0.000 0.507 206 P HA 0.013 nan 4.420 nan 0.000 0.233 206 P C -0.072 177.319 177.300 0.151 0.000 1.167 206 P CA 0.792 63.984 63.100 0.153 0.000 0.770 206 P CB 0.046 31.882 31.700 0.227 0.000 0.837 207 V N 0.931 120.914 119.914 0.116 0.000 2.487 207 V HA 0.277 4.399 4.120 0.002 0.000 0.298 207 V C -0.019 176.101 176.094 0.044 0.000 1.028 207 V CA -0.845 61.485 62.300 0.049 0.000 0.860 207 V CB 2.513 34.284 31.823 -0.088 0.000 0.991 207 V HN -0.286 nan 8.190 nan 0.000 0.427 208 V N 5.418 125.368 119.914 0.061 0.000 2.448 208 V HA 0.589 4.710 4.120 0.002 0.000 0.295 208 V C -0.340 175.730 176.094 -0.039 0.000 1.025 208 V CA -0.587 61.757 62.300 0.073 0.000 0.859 208 V CB 1.972 33.928 31.823 0.223 0.000 0.988 208 V HN 0.610 nan 8.190 nan 0.000 0.431 209 V N 3.636 123.518 119.914 -0.052 0.000 2.540 209 V HA 1.006 5.127 4.120 0.002 0.000 0.302 209 V C 0.471 176.518 176.094 -0.078 0.000 1.035 209 V CA 0.080 62.311 62.300 -0.115 0.000 0.873 209 V CB 1.436 33.155 31.823 -0.173 0.000 0.992 209 V HN 1.096 nan 8.190 nan 0.000 0.428 210 G N 2.312 111.048 108.800 -0.107 0.000 2.606 210 G HA2 0.681 4.642 3.960 0.002 0.000 0.300 210 G HA3 0.681 4.642 3.960 0.002 0.000 0.300 210 G C -0.629 174.194 174.900 -0.127 0.000 1.360 210 G CA 0.070 45.116 45.100 -0.089 0.000 0.783 210 G HN 0.783 nan 8.290 nan 0.000 0.484 211 T N -2.740 111.763 114.554 -0.085 0.000 2.927 211 T HA 0.348 4.699 4.350 0.002 0.000 0.281 211 T C 0.753 175.426 174.700 -0.044 0.000 0.998 211 T CA -0.426 61.639 62.100 -0.059 0.000 1.019 211 T CB 1.812 70.693 68.868 0.021 0.000 1.061 211 T HN 0.519 nan 8.240 nan 0.000 0.518 212 W N 0.727 122.042 121.300 0.026 0.000 2.338 212 W HA -0.078 4.583 4.660 0.001 0.000 0.304 212 W C 2.677 179.216 176.519 0.033 0.000 1.212 212 W CA 0.906 58.277 57.345 0.043 0.000 1.264 212 W CB -0.351 29.133 29.460 0.041 0.000 1.142 212 W HN 0.727 nan 8.180 nan 0.000 0.512 213 Q N -0.834 119.114 119.800 0.248 0.000 2.135 213 Q HA -0.159 4.183 4.340 0.002 0.000 0.204 213 Q C 1.973 178.022 176.000 0.082 0.000 0.981 213 Q CA 2.488 58.376 55.803 0.142 0.000 0.856 213 Q CB -1.093 27.700 28.738 0.092 0.000 0.902 213 Q HN 0.169 nan 8.270 nan 0.000 0.425 214 T N -0.270 114.309 114.554 0.042 0.000 2.814 214 T HA -0.036 4.315 4.350 0.002 0.000 0.254 214 T C 1.975 176.644 174.700 -0.051 0.000 1.037 214 T CA 0.995 63.079 62.100 -0.027 0.000 1.143 214 T CB -0.359 68.473 68.868 -0.059 0.000 0.866 214 T HN 0.015 nan 8.240 nan 0.000 0.431 215 V N 1.734 121.637 119.914 -0.019 0.000 2.317 215 V HA -0.177 3.944 4.120 0.002 0.000 0.251 215 V C 2.653 178.873 176.094 0.211 0.000 1.065 215 V CA 1.450 63.772 62.300 0.036 0.000 1.049 215 V CB -0.840 31.024 31.823 0.069 0.000 0.651 215 V HN 0.297 nan 8.190 nan 0.000 0.450 216 V N -0.402 119.655 119.914 0.238 0.000 2.720 216 V HA -0.227 3.895 4.120 0.002 0.000 0.256 216 V C 2.150 178.334 176.094 0.149 0.000 1.082 216 V CA 1.742 64.188 62.300 0.243 0.000 1.101 216 V CB -0.709 31.250 31.823 0.227 0.000 0.693 216 V HN 0.588 nan 8.190 nan 0.000 0.479 217 K N -0.549 119.888 120.400 0.061 0.000 2.487 217 K HA 0.056 4.377 4.320 0.002 0.000 0.192 217 K C 0.477 177.050 176.600 -0.046 0.000 1.027 217 K CA -0.023 56.266 56.287 0.003 0.000 1.054 217 K CB 0.126 32.602 32.500 -0.040 0.000 0.824 217 K HN 0.424 nan 8.250 nan 0.000 0.510 218 Q N 1.355 121.126 119.800 -0.049 0.000 2.259 218 Q HA 0.221 4.562 4.340 0.002 0.000 0.246 218 Q C -2.255 173.851 176.000 0.176 0.000 0.920 218 Q CA -2.289 53.412 55.803 -0.171 0.000 0.895 218 Q CB 0.344 28.659 28.738 -0.706 0.000 1.220 218 Q HN 0.068 nan 8.270 nan 0.000 0.439 219 P HA 0.083 nan 4.420 nan 0.000 0.275 219 P C 0.401 177.958 177.300 0.428 0.000 1.228 219 P CA -0.250 62.987 63.100 0.229 0.000 0.786 219 P CB 1.234 33.018 31.700 0.140 0.000 0.927 220 K N 2.279 122.896 120.400 0.362 0.000 2.097 220 K HA -0.249 4.073 4.320 0.002 0.000 0.214 220 K C 1.610 178.477 176.600 0.445 0.000 1.052 220 K CA 2.188 58.709 56.287 0.390 0.000 0.932 220 K CB -0.091 32.531 32.500 0.202 0.000 0.716 220 K HN 0.463 nan 8.250 nan 0.000 0.455 221 E N -0.615 119.768 120.200 0.305 0.000 2.097 221 E HA -0.255 4.097 4.350 0.002 0.000 0.196 221 E C 1.805 178.563 176.600 0.263 0.000 1.000 221 E CA 1.526 58.069 56.400 0.238 0.000 0.804 221 E CB -0.452 29.347 29.700 0.165 0.000 0.740 221 E HN 0.527 nan 8.360 nan 0.000 0.454 222 W N 1.106 122.449 121.300 0.071 0.000 2.313 222 W HA -0.225 4.436 4.660 0.002 0.000 0.293 222 W C 1.507 177.974 176.519 -0.088 0.000 1.216 222 W CA 1.527 58.828 57.345 -0.073 0.000 1.223 222 W CB -0.329 29.024 29.460 -0.179 0.000 1.138 222 W HN -0.022 nan 8.180 nan 0.000 0.535 223 F N -0.175 119.963 119.950 0.314 0.000 2.661 223 F HA -0.078 4.449 4.527 0.001 0.000 0.298 223 F C 2.456 178.330 175.800 0.123 0.000 1.137 223 F CA 1.368 59.531 58.000 0.272 0.000 1.454 223 F CB -0.791 38.386 39.000 0.295 0.000 1.103 223 F HN -0.288 nan 8.300 nan 0.000 0.577 224 S N -0.058 115.732 115.700 0.151 0.000 2.474 224 S HA -0.195 4.276 4.470 0.002 0.000 0.235 224 S C 2.031 176.587 174.600 -0.073 0.000 0.997 224 S CA 0.998 59.240 58.200 0.070 0.000 0.949 224 S CB -0.414 62.822 63.200 0.060 0.000 0.766 224 S HN 0.614 nan 8.310 nan 0.000 0.517 225 Q N -0.087 119.509 119.800 -0.339 0.000 2.435 225 Q HA 0.083 4.424 4.340 0.002 0.000 0.207 225 Q C -0.358 175.307 176.000 -0.559 0.000 0.956 225 Q CA 0.446 55.939 55.803 -0.516 0.000 0.917 225 Q CB -0.304 27.967 28.738 -0.778 0.000 0.997 225 Q HN 0.431 nan 8.270 nan 0.000 0.497 226 F N 0.620 120.468 119.950 -0.170 0.000 2.404 226 F HA 0.466 4.994 4.527 0.002 0.000 0.345 226 F C 1.351 177.074 175.800 -0.128 0.000 1.110 226 F CA -0.455 57.441 58.000 -0.174 0.000 1.130 226 F CB 1.465 40.337 39.000 -0.214 0.000 1.129 226 F HN -0.015 nan 8.300 nan 0.000 0.500 227 G N 2.765 111.547 108.800 -0.030 0.000 2.833 227 G HA2 0.160 4.121 3.960 0.002 0.000 0.210 227 G HA3 0.160 4.121 3.960 0.002 0.000 0.210 227 G C -0.045 174.651 174.900 -0.339 0.000 1.139 227 G CA -0.005 45.043 45.100 -0.087 0.000 0.771 227 G HN 0.530 nan 8.290 nan 0.000 0.535 228 M N 0.666 119.972 119.600 -0.490 0.000 2.446 228 M HA 0.694 5.175 4.480 0.002 0.000 0.294 228 M C -2.062 174.105 176.300 -0.223 0.000 1.158 228 M CA -0.872 54.196 55.300 -0.387 0.000 0.899 228 M CB 2.668 34.904 32.600 -0.607 0.000 1.687 228 M HN -0.003 nan 8.290 nan 0.000 0.455 229 M N 5.129 124.627 119.600 -0.170 0.000 2.378 229 M HA 0.564 5.045 4.480 0.002 0.000 0.289 229 M C -2.441 173.857 176.300 -0.004 0.000 1.136 229 M CA -0.186 55.038 55.300 -0.126 0.000 0.917 229 M CB 2.485 35.010 32.600 -0.125 0.000 1.669 229 M HN 0.961 nan 8.290 nan 0.000 0.461 230 M N 3.590 123.206 119.600 0.026 0.000 2.501 230 M HA 0.439 4.920 4.480 0.002 0.000 0.293 230 M C -0.831 175.495 176.300 0.044 0.000 1.192 230 M CA -0.477 54.892 55.300 0.114 0.000 0.886 230 M CB 2.862 35.550 32.600 0.146 0.000 1.710 230 M HN 0.705 nan 8.290 nan 0.000 0.457 231 N N 1.274 119.996 118.700 0.036 0.000 2.540 231 N HA 0.222 4.963 4.740 0.002 0.000 0.275 231 N C -1.966 173.521 175.510 -0.038 0.000 1.053 231 N CA -0.419 52.642 53.050 0.018 0.000 0.876 231 N CB 1.248 39.876 38.487 0.235 0.000 1.284 231 N HN 0.645 nan 8.380 nan 0.000 0.518 232 D N 2.077 122.466 120.400 -0.019 0.000 2.302 232 D HA 0.091 4.732 4.640 0.002 0.000 0.248 232 D C -0.202 176.096 176.300 -0.003 0.000 1.094 232 D CA 0.803 54.795 54.000 -0.012 0.000 0.897 232 D CB 0.676 41.476 40.800 0.001 0.000 1.200 232 D HN 0.451 nan 8.370 nan 0.000 0.429 233 E N 1.823 122.024 120.200 0.002 0.000 2.389 233 E HA -0.224 4.127 4.350 0.002 0.000 0.243 233 E C 1.289 177.792 176.600 -0.162 0.000 1.154 233 E CA 0.689 57.077 56.400 -0.020 0.000 0.723 233 E CB -2.095 27.579 29.700 -0.043 0.000 1.261 233 E HN 0.648 nan 8.360 nan 0.000 0.390 234 C N -0.844 118.401 119.300 -0.092 0.000 2.430 234 C HA -0.081 4.380 4.460 0.002 0.000 0.288 234 C C 2.225 177.082 174.990 -0.220 0.000 1.448 234 C CA 0.767 59.730 59.018 -0.091 0.000 1.784 234 C CB -1.204 26.384 27.740 -0.253 0.000 1.776 234 C HN 0.610 nan 8.230 nan 0.000 0.547 235 H N 0.783 119.728 119.070 -0.208 0.000 2.559 235 H HA 0.102 4.660 4.556 0.002 0.000 0.273 235 H C 1.534 176.878 175.328 0.027 0.000 1.000 235 H CA 0.752 56.695 56.048 -0.175 0.000 1.195 235 H CB -0.592 29.096 29.762 -0.124 0.000 1.368 235 H HN 0.530 nan 8.280 nan 0.000 0.592 236 L N 0.714 121.688 121.223 -0.415 0.000 2.592 236 L HA 0.320 4.661 4.340 0.002 0.000 0.227 236 L C 1.158 177.966 176.870 -0.103 0.000 1.127 236 L CA -0.059 54.651 54.840 -0.218 0.000 0.884 236 L CB 0.074 41.989 42.059 -0.239 0.000 1.065 236 L HN 0.175 nan 8.230 nan 0.000 0.457 237 A N 0.787 123.570 122.820 -0.063 0.000 2.366 237 A HA 0.440 4.761 4.320 0.002 0.000 0.272 237 A C 0.569 178.053 177.584 -0.167 0.000 1.135 237 A CA -0.199 51.666 52.037 -0.287 0.000 0.804 237 A CB 0.134 19.042 19.000 -0.154 0.000 1.064 237 A HN 0.274 nan 8.150 nan 0.000 0.499 238 T N 0.108 114.451 114.554 -0.351 0.000 2.922 238 T HA 0.494 4.845 4.350 0.002 0.000 0.285 238 T C 1.358 175.900 174.700 -0.262 0.000 1.005 238 T CA -0.023 61.942 62.100 -0.225 0.000 1.061 238 T CB 1.473 70.235 68.868 -0.177 0.000 1.007 238 T HN 0.896 nan 8.240 nan 0.000 0.502 239 G N 0.793 109.475 108.800 -0.196 0.000 2.442 239 G HA2 -0.210 3.752 3.960 0.002 0.000 0.219 239 G HA3 -0.210 3.752 3.960 0.002 0.000 0.219 239 G C 1.350 176.171 174.900 -0.132 0.000 1.141 239 G CA 0.856 45.854 45.100 -0.170 0.000 0.763 239 G HN 0.842 nan 8.290 nan 0.000 0.554 240 K N 0.371 120.704 120.400 -0.111 0.000 2.032 240 K HA -0.100 4.222 4.320 0.002 0.000 0.209 240 K C 2.760 179.293 176.600 -0.113 0.000 1.048 240 K CA 1.576 57.812 56.287 -0.084 0.000 0.927 240 K CB -0.226 32.237 32.500 -0.060 0.000 0.712 240 K HN 0.296 nan 8.250 nan 0.000 0.441 241 S N 1.120 116.697 115.700 -0.206 0.000 2.348 241 S HA -0.133 4.339 4.470 0.002 0.000 0.221 241 S C 1.955 176.424 174.600 -0.217 0.000 1.033 241 S CA 1.495 59.541 58.200 -0.256 0.000 1.010 241 S CB -0.284 62.529 63.200 -0.644 0.000 0.891 241 S HN 0.271 nan 8.310 nan 0.000 0.442 242 I N 1.098 121.471 120.570 -0.328 0.000 2.163 242 I HA -0.202 3.969 4.170 0.002 0.000 0.243 242 I C 2.646 178.719 176.117 -0.072 0.000 1.085 242 I CA 1.263 62.478 61.300 -0.142 0.000 1.347 242 I CB -0.450 37.459 38.000 -0.151 0.000 1.044 242 I HN 0.278 nan 8.210 nan 0.000 0.408 243 S N -0.337 115.314 115.700 -0.082 0.000 2.442 243 S HA -0.196 4.276 4.470 0.002 0.000 0.236 243 S C 2.172 176.751 174.600 -0.033 0.000 1.007 243 S CA 1.728 59.901 58.200 -0.046 0.000 0.965 243 S CB -0.297 62.881 63.200 -0.035 0.000 0.773 243 S HN 0.458 nan 8.310 nan 0.000 0.504 244 S N 0.678 116.359 115.700 -0.031 0.000 2.406 244 S HA 0.039 4.510 4.470 0.002 0.000 0.228 244 S C 1.613 176.166 174.600 -0.078 0.000 1.020 244 S CA 1.113 59.301 58.200 -0.020 0.000 0.965 244 S CB -0.341 62.870 63.200 0.019 0.000 0.798 244 S HN 0.760 nan 8.310 nan 0.000 0.488 245 I N -2.346 118.152 120.570 -0.120 0.000 4.187 245 I HA 0.354 4.525 4.170 0.002 0.000 0.326 245 I C 1.793 177.730 176.117 -0.300 0.000 1.302 245 I CA -0.122 60.935 61.300 -0.406 0.000 1.196 245 I CB -0.271 37.408 38.000 -0.534 0.000 1.095 245 I HN 0.124 nan 8.210 nan 0.000 0.411 246 I N 2.223 122.716 120.570 -0.130 0.000 2.113 246 I HA -0.346 3.825 4.170 0.002 0.000 0.242 246 I C 2.260 178.362 176.117 -0.027 0.000 1.057 246 I CA 2.087 63.333 61.300 -0.090 0.000 1.314 246 I CB -0.314 37.645 38.000 -0.068 0.000 1.022 246 I HN 0.283 nan 8.210 nan 0.000 0.408 247 S N 0.145 115.861 115.700 0.025 0.000 2.515 247 S HA 0.048 4.519 4.470 0.002 0.000 0.231 247 S C 1.850 176.483 174.600 0.055 0.000 0.987 247 S CA 0.753 59.007 58.200 0.090 0.000 0.936 247 S CB -0.517 62.729 63.200 0.078 0.000 0.766 247 S HN 0.738 nan 8.310 nan 0.000 0.528 248 G N 0.946 109.729 108.800 -0.027 0.000 2.551 248 G HA2 0.080 4.041 3.960 0.002 0.000 0.216 248 G HA3 0.080 4.041 3.960 0.002 0.000 0.216 248 G C 0.721 175.730 174.900 0.181 0.000 1.137 248 G CA -0.069 45.076 45.100 0.075 0.000 0.798 248 G HN 0.452 nan 8.290 nan 0.000 0.536 249 L N 2.244 123.524 121.223 0.096 0.000 2.919 249 L HA 0.126 4.467 4.340 0.002 0.000 0.242 249 L C 1.747 178.703 176.870 0.143 0.000 1.366 249 L CA -0.216 54.715 54.840 0.151 0.000 1.212 249 L CB -0.588 41.507 42.059 0.060 0.000 1.604 249 L HN 0.457 nan 8.230 nan 0.000 0.433 250 N N -1.417 117.381 118.700 0.163 0.000 2.453 250 N HA -0.148 4.593 4.740 0.002 0.000 0.183 250 N C 1.010 176.683 175.510 0.271 0.000 1.041 250 N CA 0.564 53.717 53.050 0.172 0.000 0.900 250 N CB 0.061 38.616 38.487 0.114 0.000 0.961 250 N HN 0.338 nan 8.380 nan 0.000 0.443 251 N N -0.205 118.661 118.700 0.275 0.000 2.204 251 N HA 0.048 4.790 4.740 0.002 0.000 0.219 251 N C -0.863 174.764 175.510 0.196 0.000 1.151 251 N CA -0.158 53.117 53.050 0.374 0.000 0.867 251 N CB 0.355 38.984 38.487 0.237 0.000 1.043 251 N HN 0.219 nan 8.380 nan 0.000 0.516 252 C N 2.335 121.698 119.300 0.105 0.000 2.365 252 C HA 0.241 4.702 4.460 0.002 0.000 0.412 252 C C 2.098 176.846 174.990 -0.404 0.000 1.023 252 C CA -0.359 58.600 59.018 -0.098 0.000 1.287 252 C CB -1.930 25.787 27.740 -0.040 0.000 1.675 252 C HN 0.399 nan 8.230 nan 0.000 0.520 253 M N 2.859 121.951 119.600 -0.846 0.000 2.213 253 M HA 0.028 4.510 4.480 0.002 0.000 0.263 253 M C -0.430 175.247 176.300 -1.038 0.000 1.062 253 M CA 1.743 56.114 55.300 -1.547 0.000 1.105 253 M CB 0.071 31.732 32.600 -1.564 0.000 1.385 253 M HN 0.520 nan 8.290 nan 0.000 0.417 254 F N 1.124 120.722 119.950 -0.586 0.000 2.444 254 F HA 0.459 4.987 4.527 0.002 0.000 0.342 254 F C -0.486 174.877 175.800 -0.728 0.000 1.121 254 F CA -0.628 57.005 58.000 -0.612 0.000 0.997 254 F CB 1.299 40.051 39.000 -0.414 0.000 1.130 254 F HN -0.200 nan 8.300 nan 0.000 0.454 255 K N 4.296 124.218 120.400 -0.798 0.000 2.535 255 K HA 0.609 4.931 4.320 0.002 0.000 0.250 255 K C -1.811 174.398 176.600 -0.651 0.000 0.948 255 K CA -0.693 55.263 56.287 -0.551 0.000 0.796 255 K CB 2.299 34.653 32.500 -0.243 0.000 1.216 255 K HN 0.332 nan 8.250 nan 0.000 0.432 256 F N 0.108 120.205 119.950 0.245 0.000 2.569 256 F HA 0.506 5.034 4.527 0.002 0.000 0.312 256 F C 0.469 176.120 175.800 -0.248 0.000 1.109 256 F CA -1.054 56.990 58.000 0.073 0.000 0.919 256 F CB 2.352 41.358 39.000 0.011 0.000 1.211 256 F HN 0.532 nan 8.300 nan 0.000 0.446 257 G N 2.796 111.261 108.800 -0.558 0.000 2.478 257 G HA2 0.685 4.646 3.960 0.002 0.000 0.317 257 G HA3 0.685 4.646 3.960 0.002 0.000 0.317 257 G C -1.730 172.924 174.900 -0.409 0.000 1.259 257 G CA -0.617 43.825 45.100 -1.097 0.000 0.933 257 G HN 0.415 nan 8.290 nan 0.000 0.478 258 L N 1.634 122.714 121.223 -0.238 0.000 2.329 258 L HA 0.840 5.182 4.340 0.002 0.000 0.279 258 L C 0.328 177.148 176.870 -0.084 0.000 1.014 258 L CA -0.521 54.251 54.840 -0.114 0.000 0.814 258 L CB 2.112 44.144 42.059 -0.046 0.000 1.257 258 L HN 0.579 nan 8.230 nan 0.000 0.424 259 S N 0.696 116.356 115.700 -0.066 0.000 2.597 259 S HA 0.670 5.141 4.470 0.002 0.000 0.274 259 S C -0.159 174.392 174.600 -0.081 0.000 1.132 259 S CA 0.011 58.197 58.200 -0.023 0.000 0.835 259 S CB 1.364 64.578 63.200 0.023 0.000 1.092 259 S HN 0.789 nan 8.310 nan 0.000 0.457 260 G N 0.610 109.341 108.800 -0.114 0.000 3.969 260 G HA2 0.415 4.376 3.960 0.002 0.000 0.291 260 G HA3 0.415 4.376 3.960 0.002 0.000 0.291 260 G C -0.169 174.606 174.900 -0.208 0.000 1.016 260 G CA -0.184 44.830 45.100 -0.143 0.000 0.819 260 G HN 0.681 nan 8.290 nan 0.000 0.493 261 S N 0.492 115.995 115.700 -0.329 0.000 2.941 261 S HA 0.141 4.612 4.470 0.002 0.000 0.248 261 S C 1.110 175.513 174.600 -0.329 0.000 0.962 261 S CA -0.346 57.602 58.200 -0.419 0.000 1.092 261 S CB 0.499 63.247 63.200 -0.752 0.000 1.113 261 S HN 0.088 nan 8.310 nan 0.000 0.512 262 L N 1.442 122.554 121.223 -0.186 0.000 2.263 262 L HA -0.054 4.287 4.340 0.002 0.000 0.216 262 L C 2.276 179.128 176.870 -0.030 0.000 1.111 262 L CA 1.568 56.352 54.840 -0.095 0.000 0.773 262 L CB -0.366 41.652 42.059 -0.069 0.000 0.906 262 L HN 0.237 nan 8.230 nan 0.000 0.439 263 R N -0.650 119.816 120.500 -0.057 0.000 2.299 263 R HA 0.045 4.387 4.340 0.002 0.000 0.197 263 R C 0.284 176.581 176.300 -0.005 0.000 0.971 263 R CA 0.376 56.462 56.100 -0.023 0.000 1.030 263 R CB -0.483 29.795 30.300 -0.036 0.000 0.932 263 R HN 0.335 nan 8.270 nan 0.000 0.477 264 D N 0.058 120.448 120.400 -0.017 0.000 2.559 264 D HA 0.146 4.787 4.640 0.002 0.000 0.234 264 D C 0.439 176.822 176.300 0.139 0.000 1.226 264 D CA 0.035 54.056 54.000 0.035 0.000 0.830 264 D CB 0.448 41.249 40.800 0.001 0.000 1.028 264 D HN 0.063 nan 8.370 nan 0.000 0.492 265 G N 0.562 109.465 108.800 0.172 0.000 2.403 265 G HA2 0.101 4.062 3.960 0.002 0.000 0.259 265 G HA3 0.101 4.062 3.960 0.002 0.000 0.259 265 G C 1.037 176.068 174.900 0.219 0.000 1.244 265 G CA -0.342 44.935 45.100 0.295 0.000 0.849 265 G HN -0.149 nan 8.290 nan 0.000 0.532 266 K N 1.289 121.805 120.400 0.194 0.000 2.063 266 K HA 0.022 4.343 4.320 0.002 0.000 0.208 266 K C 1.786 178.385 176.600 -0.002 0.000 1.048 266 K CA 1.349 57.683 56.287 0.078 0.000 0.928 266 K CB -0.153 32.369 32.500 0.036 0.000 0.713 266 K HN 0.623 nan 8.250 nan 0.000 0.442 267 A N 0.727 123.496 122.820 -0.084 0.000 2.242 267 A HA 0.239 4.560 4.320 0.002 0.000 0.304 267 A C -0.075 177.229 177.584 -0.468 0.000 1.100 267 A CA -0.594 51.197 52.037 -0.410 0.000 0.860 267 A CB 0.212 18.696 19.000 -0.861 0.000 1.168 267 A HN 0.284 nan 8.150 nan 0.000 0.503 268 N N -0.355 117.968 118.700 -0.628 0.000 2.530 268 N HA 0.064 4.805 4.740 0.002 0.000 0.277 268 N C 0.941 176.135 175.510 -0.528 0.000 1.168 268 N CA -0.376 52.274 53.050 -0.666 0.000 0.979 268 N CB 1.002 38.616 38.487 -1.455 0.000 1.141 268 N HN 0.530 nan 8.380 nan 0.000 0.459 269 I N 4.113 124.548 120.570 -0.224 0.000 2.248 269 I HA -0.269 3.902 4.170 0.002 0.000 0.248 269 I C 2.333 178.416 176.117 -0.055 0.000 1.107 269 I CA 1.512 62.817 61.300 0.008 0.000 1.373 269 I CB -0.195 37.818 38.000 0.022 0.000 1.055 269 I HN 0.710 nan 8.210 nan 0.000 0.418 270 M N -0.530 118.947 119.600 -0.205 0.000 2.159 270 M HA -0.288 4.193 4.480 0.002 0.000 0.263 270 M C 2.213 178.442 176.300 -0.118 0.000 1.063 270 M CA 1.828 57.055 55.300 -0.122 0.000 1.110 270 M CB -0.160 32.374 32.600 -0.109 0.000 1.374 270 M HN 0.358 nan 8.290 nan 0.000 0.411 271 Q N -0.975 118.657 119.800 -0.280 0.000 2.119 271 Q HA -0.189 4.153 4.340 0.002 0.000 0.201 271 Q C 1.746 177.663 176.000 -0.138 0.000 0.972 271 Q CA 1.533 57.197 55.803 -0.233 0.000 0.847 271 Q CB -0.222 28.297 28.738 -0.365 0.000 0.903 271 Q HN 0.556 nan 8.270 nan 0.000 0.433 272 Y N -0.021 120.281 120.300 0.003 0.000 2.200 272 Y HA -0.183 4.368 4.550 0.002 0.000 0.290 272 Y C 2.350 178.357 175.900 0.177 0.000 1.137 272 Y CA 0.526 58.720 58.100 0.157 0.000 1.163 272 Y CB -0.709 37.862 38.460 0.185 0.000 0.988 272 Y HN -0.108 nan 8.280 nan 0.000 0.518 273 V N -0.438 119.629 119.914 0.255 0.000 2.407 273 V HA -0.244 3.877 4.120 0.002 0.000 0.248 273 V C 2.495 178.646 176.094 0.095 0.000 1.055 273 V CA 1.910 64.320 62.300 0.183 0.000 1.049 273 V CB -1.387 30.516 31.823 0.133 0.000 0.662 273 V HN 0.557 nan 8.190 nan 0.000 0.455 274 G N -0.664 108.146 108.800 0.016 0.000 2.422 274 G HA2 -0.299 3.663 3.960 0.002 0.000 0.218 274 G HA3 -0.299 3.663 3.960 0.002 0.000 0.218 274 G C 1.551 176.373 174.900 -0.129 0.000 1.140 274 G CA 1.202 46.261 45.100 -0.070 0.000 0.775 274 G HN 0.480 nan 8.290 nan 0.000 0.545 275 M N -0.753 118.735 119.600 -0.187 0.000 2.287 275 M HA 0.362 4.843 4.480 0.002 0.000 0.266 275 M C 1.267 177.260 176.300 -0.512 0.000 1.079 275 M CA 1.249 56.290 55.300 -0.433 0.000 1.146 275 M CB 0.042 32.245 32.600 -0.662 0.000 1.374 275 M HN 0.100 nan 8.290 nan 0.000 0.435 276 F N 0.081 120.051 119.950 0.033 0.000 2.724 276 F HA 0.596 5.124 4.527 0.002 0.000 0.306 276 F C 1.322 177.128 175.800 0.009 0.000 1.100 276 F CA 0.228 58.234 58.000 0.011 0.000 1.255 276 F CB -0.196 38.846 39.000 0.071 0.000 1.072 276 F HN 0.298 nan 8.300 nan 0.000 0.589 277 G N 1.183 110.090 108.800 0.179 0.000 2.631 277 G HA2 -0.134 3.827 3.960 0.002 0.000 0.504 277 G HA3 -0.134 3.827 3.960 0.002 0.000 0.504 277 G C -0.363 174.640 174.900 0.172 0.000 1.306 277 G CA -0.588 44.598 45.100 0.142 0.000 0.897 277 G HN 0.360 nan 8.290 nan 0.000 0.520 278 E N -0.693 119.596 120.200 0.149 0.000 2.391 278 E HA 0.508 4.859 4.350 0.002 0.000 0.255 278 E C 0.274 176.973 176.600 0.164 0.000 1.187 278 E CA -0.671 55.819 56.400 0.149 0.000 0.941 278 E CB 1.005 30.785 29.700 0.135 0.000 1.010 278 E HN 0.568 nan 8.360 nan 0.000 0.458 279 I N 1.310 121.968 120.570 0.146 0.000 2.441 279 I HA 0.158 4.329 4.170 0.002 0.000 0.287 279 I C -0.412 175.820 176.117 0.191 0.000 1.049 279 I CA -0.275 61.106 61.300 0.136 0.000 1.381 279 I CB 0.188 38.234 38.000 0.077 0.000 1.409 279 I HN 0.445 nan 8.210 nan 0.000 0.523 280 F N 7.318 127.289 119.950 0.035 0.000 2.553 280 F HA 0.392 4.920 4.527 0.002 0.000 0.335 280 F C -0.386 175.426 175.800 0.020 0.000 1.148 280 F CA -0.771 57.250 58.000 0.034 0.000 0.963 280 F CB 0.874 39.894 39.000 0.033 0.000 1.217 280 F HN 0.317 nan 8.300 nan 0.000 0.441 281 K N 8.941 128.909 120.400 -0.720 0.000 2.253 281 K HA 0.355 4.676 4.320 0.002 0.000 0.277 281 K C -1.938 174.053 176.600 -1.015 0.000 1.053 281 K CA -2.002 53.903 56.287 -0.637 0.000 0.892 281 K CB 1.390 33.706 32.500 -0.307 0.000 1.102 281 K HN 0.349 nan 8.250 nan 0.000 0.469 282 P HA -0.108 nan 4.420 nan 0.000 0.219 282 P C 0.391 177.675 177.300 -0.027 0.000 1.150 282 P CA 0.502 63.354 63.100 -0.413 0.000 0.814 282 P CB 0.050 31.701 31.700 -0.082 0.000 0.787 283 V N 2.639 122.503 119.914 -0.084 0.000 2.624 283 V HA -0.024 4.097 4.120 0.002 0.000 0.240 283 V C 0.848 177.049 176.094 0.178 0.000 1.041 283 V CA 1.356 63.727 62.300 0.117 0.000 1.237 283 V CB -2.331 29.472 31.823 -0.033 0.000 1.155 283 V HN 0.427 nan 8.190 nan 0.000 0.479 284 T N 0.368 115.154 114.554 0.386 0.000 2.993 284 T HA 0.788 5.139 4.350 0.002 0.000 0.312 284 T C -0.204 174.527 174.700 0.051 0.000 1.115 284 T CA 0.052 62.263 62.100 0.185 0.000 1.027 284 T CB 2.737 71.716 68.868 0.186 0.000 1.116 284 T HN 0.572 nan 8.240 nan 0.000 0.464 285 T N -0.137 114.396 114.554 -0.036 0.000 2.616 285 T HA 0.859 5.210 4.350 0.002 0.000 0.208 285 T C -0.111 174.555 174.700 -0.056 0.000 0.849 285 T CA -0.186 61.829 62.100 -0.142 0.000 1.360 285 T CB 0.987 69.740 68.868 -0.193 0.000 1.829 285 T HN 1.106 nan 8.240 nan 0.000 0.431 297 L N 2.399 123.535 121.223 -0.145 0.000 2.326 297 L HA 0.384 4.726 4.340 0.002 0.000 0.278 297 L C -0.096 176.705 176.870 -0.115 0.000 1.092 297 L CA -0.330 54.428 54.840 -0.136 0.000 0.810 297 L CB 1.073 43.022 42.059 -0.183 0.000 1.153 297 L HN 0.166 nan 8.230 nan 0.000 0.439 298 K N 5.070 125.419 120.400 -0.085 0.000 2.358 298 K HA 0.516 4.837 4.320 0.002 0.000 0.260 298 K C -1.045 175.491 176.600 -0.108 0.000 0.956 298 K CA -0.455 55.794 56.287 -0.062 0.000 0.834 298 K CB 1.170 33.633 32.500 -0.061 0.000 1.102 298 K HN 0.457 nan 8.250 nan 0.000 0.431 299 I N 3.306 123.823 120.570 -0.089 0.000 2.377 299 I HA 0.237 4.408 4.170 0.002 0.000 0.293 299 I C -0.281 175.758 176.117 -0.130 0.000 0.987 299 I CA -0.865 60.347 61.300 -0.147 0.000 1.185 299 I CB 1.361 39.196 38.000 -0.275 0.000 1.341 299 I HN 0.376 nan 8.210 nan 0.000 0.455 300 N N 3.797 122.365 118.700 -0.221 0.000 2.564 300 N HA 0.244 4.986 4.740 0.002 0.000 0.248 300 N C -0.997 174.524 175.510 0.019 0.000 0.986 300 N CA -0.204 52.717 53.050 -0.215 0.000 0.921 300 N CB 1.515 39.570 38.487 -0.721 0.000 1.136 300 N HN 0.386 nan 8.380 nan 0.000 0.509 301 S N 2.693 118.475 115.700 0.137 0.000 2.422 301 S HA 0.316 4.787 4.470 0.002 0.000 0.283 301 S C 0.100 174.798 174.600 0.163 0.000 1.163 301 S CA -0.452 57.847 58.200 0.165 0.000 1.054 301 S CB 0.031 63.370 63.200 0.233 0.000 0.967 301 S HN 0.307 nan 8.310 nan 0.000 0.499 302 I N 4.231 124.894 120.570 0.155 0.000 2.312 302 I HA 0.303 4.474 4.170 0.002 0.000 0.290 302 I C -0.406 175.739 176.117 0.046 0.000 1.008 302 I CA -0.774 60.652 61.300 0.209 0.000 1.226 302 I CB 0.290 38.502 38.000 0.352 0.000 1.371 302 I HN 0.438 nan 8.210 nan 0.000 0.468 303 F N 6.541 126.564 119.950 0.123 0.000 2.404 303 F HA 0.227 4.755 4.527 0.002 0.000 0.359 303 F C 0.311 176.116 175.800 0.008 0.000 1.134 303 F CA -0.458 57.593 58.000 0.084 0.000 1.160 303 F CB 0.799 39.865 39.000 0.110 0.000 1.186 303 F HN 0.251 nan 8.300 nan 0.000 0.526 304 L N 5.616 126.880 121.223 0.067 0.000 2.268 304 L HA 0.373 4.714 4.340 0.002 0.000 0.289 304 L C -0.004 176.896 176.870 0.051 0.000 1.064 304 L CA -0.381 54.381 54.840 -0.130 0.000 0.824 304 L CB 0.090 41.941 42.059 -0.347 0.000 1.202 304 L HN 0.389 nan 8.230 nan 0.000 0.433 305 R N 3.522 124.039 120.500 0.029 0.000 2.357 305 R HA 0.387 4.728 4.340 0.002 0.000 0.296 305 R C -1.302 175.006 176.300 0.014 0.000 1.052 305 R CA -0.014 56.165 56.100 0.132 0.000 0.988 305 R CB 0.437 30.812 30.300 0.126 0.000 1.025 305 R HN 0.412 nan 8.270 nan 0.000 0.469 306 Y N 3.849 124.141 120.300 -0.013 0.000 2.488 306 Y HA 0.434 4.985 4.550 0.002 0.000 0.325 306 Y C -1.640 174.287 175.900 0.045 0.000 1.204 306 Y CA -2.552 55.521 58.100 -0.045 0.000 1.229 306 Y CB 0.734 39.161 38.460 -0.055 0.000 1.274 306 Y HN 0.617 nan 8.280 nan 0.000 0.493 307 P HA 0.027 nan 4.420 nan 0.000 0.268 307 P C -0.039 177.396 177.300 0.225 0.000 1.204 307 P CA 0.243 63.441 63.100 0.163 0.000 0.768 307 P CB 0.714 32.497 31.700 0.139 0.000 0.842 308 D N 1.768 122.264 120.400 0.160 0.000 2.190 308 D HA -0.211 4.430 4.640 0.002 0.000 0.200 308 D C 1.507 177.883 176.300 0.128 0.000 0.992 308 D CA 1.349 55.435 54.000 0.142 0.000 0.854 308 D CB -0.162 40.702 40.800 0.107 0.000 0.936 308 D HN 0.596 nan 8.370 nan 0.000 0.462 309 E N -0.791 119.487 120.200 0.130 0.000 2.107 309 E HA -0.150 4.201 4.350 0.002 0.000 0.191 309 E C 1.884 178.552 176.600 0.114 0.000 0.982 309 E CA 0.264 56.724 56.400 0.101 0.000 0.809 309 E CB -0.126 29.629 29.700 0.092 0.000 0.756 309 E HN 0.257 nan 8.360 nan 0.000 0.459 310 F N 1.202 121.185 119.950 0.054 0.000 2.134 310 F HA -0.174 4.354 4.527 0.002 0.000 0.299 310 F C 2.278 178.089 175.800 0.018 0.000 1.097 310 F CA 1.725 59.758 58.000 0.056 0.000 1.264 310 F CB -0.568 38.509 39.000 0.128 0.000 1.001 310 F HN -0.074 nan 8.300 nan 0.000 0.479 311 T N -0.400 114.217 114.554 0.105 0.000 2.665 311 T HA -0.211 4.141 4.350 0.002 0.000 0.268 311 T C 1.860 176.494 174.700 -0.110 0.000 1.035 311 T CA 2.239 64.335 62.100 -0.006 0.000 1.151 311 T CB -0.563 68.358 68.868 0.087 0.000 0.862 311 T HN 0.323 nan 8.240 nan 0.000 0.438 312 T N 1.523 116.032 114.554 -0.075 0.000 2.951 312 T HA 0.022 4.373 4.350 0.002 0.000 0.268 312 T C 1.954 176.568 174.700 -0.144 0.000 1.073 312 T CA 0.750 62.795 62.100 -0.092 0.000 1.134 312 T CB -0.005 68.836 68.868 -0.044 0.000 0.884 312 T HN 0.389 nan 8.240 nan 0.000 0.479 313 K N 0.511 120.798 120.400 -0.188 0.000 2.186 313 K HA 0.142 4.463 4.320 0.002 0.000 0.202 313 K C 2.050 178.489 176.600 -0.270 0.000 1.052 313 K CA 0.465 56.630 56.287 -0.204 0.000 0.965 313 K CB -0.210 32.177 32.500 -0.188 0.000 0.746 313 K HN 0.188 nan 8.250 nan 0.000 0.457 314 L N 2.128 123.110 121.223 -0.402 0.000 2.156 314 L HA -0.025 4.316 4.340 0.002 0.000 0.208 314 L C 0.790 177.544 176.870 -0.193 0.000 1.095 314 L CA 1.207 55.824 54.840 -0.372 0.000 0.770 314 L CB -0.338 41.394 42.059 -0.546 0.000 0.914 314 L HN -0.064 nan 8.230 nan 0.000 0.439 315 K N -0.108 120.176 120.400 -0.193 0.000 2.504 315 K HA 0.160 4.481 4.320 0.002 0.000 0.278 315 K C 0.963 177.448 176.600 -0.192 0.000 1.025 315 K CA 0.973 57.111 56.287 -0.249 0.000 1.093 315 K CB -0.259 31.982 32.500 -0.432 0.000 0.873 315 K HN 0.481 nan 8.250 nan 0.000 0.483 316 G N 3.182 111.911 108.800 -0.119 0.000 2.179 316 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 316 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 316 G C -0.387 174.525 174.900 0.020 0.000 0.990 316 G CA -0.039 45.031 45.100 -0.051 0.000 0.646 316 G HN 0.590 nan 8.290 nan 0.000 0.517 317 K N 2.026 122.449 120.400 0.039 0.000 2.172 317 K HA 0.501 4.822 4.320 0.002 0.000 0.276 317 K C 1.095 177.798 176.600 0.173 0.000 1.013 317 K CA 0.194 56.517 56.287 0.061 0.000 0.913 317 K CB 1.150 33.653 32.500 0.005 0.000 1.055 317 K HN 0.370 nan 8.250 nan 0.000 0.461 318 T N -0.584 114.038 114.554 0.113 0.000 2.795 318 T HA -0.092 4.259 4.350 0.002 0.000 0.314 318 T C 1.254 175.955 174.700 0.002 0.000 1.069 318 T CA -0.207 61.948 62.100 0.091 0.000 1.071 318 T CB 0.275 69.151 68.868 0.013 0.000 0.988 318 T HN 0.577 nan 8.240 nan 0.000 0.543 319 Y N 1.009 121.035 120.300 -0.457 0.000 2.114 319 Y HA -0.213 4.339 4.550 0.002 0.000 0.282 319 Y C 2.875 178.672 175.900 -0.172 0.000 1.165 319 Y CA 2.418 60.207 58.100 -0.519 0.000 1.148 319 Y CB -0.602 37.404 38.460 -0.757 0.000 0.972 319 Y HN 0.880 nan 8.280 nan 0.000 0.504 320 Q N 0.253 119.893 119.800 -0.266 0.000 2.096 320 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 320 Q C 1.930 177.813 176.000 -0.195 0.000 0.982 320 Q CA 2.249 57.901 55.803 -0.252 0.000 0.850 320 Q CB -0.193 28.488 28.738 -0.096 0.000 0.901 320 Q HN 0.717 nan 8.270 nan 0.000 0.422 321 E N 0.435 120.563 120.200 -0.121 0.000 2.047 321 E HA -0.199 4.152 4.350 0.002 0.000 0.191 321 E C 1.981 178.529 176.600 -0.086 0.000 0.987 321 E CA 1.041 57.392 56.400 -0.080 0.000 0.799 321 E CB -0.113 29.564 29.700 -0.040 0.000 0.752 321 E HN 0.434 nan 8.360 nan 0.000 0.449 322 E N 0.951 121.103 120.200 -0.079 0.000 2.085 322 E HA -0.222 4.130 4.350 0.002 0.000 0.194 322 E C 2.101 178.640 176.600 -0.103 0.000 0.994 322 E CA 0.967 57.336 56.400 -0.052 0.000 0.801 322 E CB -0.044 29.680 29.700 0.040 0.000 0.743 322 E HN 0.231 nan 8.360 nan 0.000 0.453 323 I N 0.640 121.076 120.570 -0.224 0.000 2.226 323 I HA -0.285 3.886 4.170 0.002 0.000 0.245 323 I C 2.527 178.572 176.117 -0.120 0.000 1.100 323 I CA 1.136 62.309 61.300 -0.211 0.000 1.374 323 I CB -0.180 37.628 38.000 -0.319 0.000 1.057 323 I HN 0.090 nan 8.210 nan 0.000 0.413 324 K N 0.776 121.105 120.400 -0.119 0.000 2.009 324 K HA -0.178 4.143 4.320 0.002 0.000 0.210 324 K C 2.071 178.638 176.600 -0.056 0.000 1.049 324 K CA 1.585 57.815 56.287 -0.095 0.000 0.929 324 K CB -0.209 32.237 32.500 -0.089 0.000 0.714 324 K HN 0.263 nan 8.250 nan 0.000 0.440 325 I N 1.087 121.641 120.570 -0.027 0.000 2.142 325 I HA -0.303 3.868 4.170 0.002 0.000 0.240 325 I C 2.250 178.408 176.117 0.069 0.000 1.078 325 I CA 0.960 62.280 61.300 0.034 0.000 1.343 325 I CB -0.277 37.757 38.000 0.058 0.000 1.046 325 I HN 0.132 nan 8.210 nan 0.000 0.405 326 I N 0.468 121.068 120.570 0.050 0.000 2.113 326 I HA -0.245 3.926 4.170 0.002 0.000 0.238 326 I C 2.635 178.762 176.117 0.017 0.000 1.070 326 I CA 1.847 63.179 61.300 0.054 0.000 1.332 326 I CB -1.697 36.307 38.000 0.006 0.000 1.044 326 I HN 0.233 nan 8.210 nan 0.000 0.402 327 T N 0.915 115.429 114.554 -0.067 0.000 2.778 327 T HA -0.143 4.208 4.350 0.002 0.000 0.269 327 T C 1.687 176.278 174.700 -0.182 0.000 1.050 327 T CA 1.572 63.539 62.100 -0.221 0.000 1.137 327 T CB -0.593 68.100 68.868 -0.290 0.000 0.860 327 T HN 0.584 nan 8.240 nan 0.000 0.468 328 G N 0.245 109.004 108.800 -0.068 0.000 2.985 328 G HA2 0.180 4.142 3.960 0.002 0.000 0.209 328 G HA3 0.180 4.142 3.960 0.002 0.000 0.209 328 G C 0.296 175.218 174.900 0.037 0.000 1.165 328 G CA -0.304 44.789 45.100 -0.013 0.000 0.776 328 G HN 0.307 nan 8.290 nan 0.000 0.541 329 L N 1.685 122.940 121.223 0.053 0.000 2.500 329 L HA 0.177 4.518 4.340 0.002 0.000 0.272 329 L C 1.905 178.815 176.870 0.067 0.000 1.149 329 L CA 0.081 54.960 54.840 0.064 0.000 0.897 329 L CB 0.949 43.049 42.059 0.069 0.000 1.178 329 L HN 0.100 nan 8.230 nan 0.000 0.473 330 S N 3.235 118.967 115.700 0.053 0.000 2.383 330 S HA -0.176 4.295 4.470 0.002 0.000 0.229 330 S C 1.918 176.547 174.600 0.048 0.000 1.030 330 S CA 1.592 59.823 58.200 0.051 0.000 1.002 330 S CB 0.075 63.296 63.200 0.034 0.000 0.829 330 S HN 0.714 nan 8.310 nan 0.000 0.467 331 K N 0.319 120.735 120.400 0.026 0.000 2.147 331 K HA -0.028 4.294 4.320 0.002 0.000 0.205 331 K C 2.472 179.105 176.600 0.055 0.000 1.049 331 K CA 1.092 57.389 56.287 0.017 0.000 0.936 331 K CB -0.144 32.333 32.500 -0.040 0.000 0.722 331 K HN 0.310 nan 8.250 nan 0.000 0.446 332 R N 0.785 121.317 120.500 0.053 0.000 2.092 332 R HA -0.078 4.263 4.340 0.002 0.000 0.231 332 R C 1.689 178.112 176.300 0.205 0.000 1.119 332 R CA 1.264 57.431 56.100 0.112 0.000 0.970 332 R CB 0.023 30.393 30.300 0.117 0.000 0.864 332 R HN 0.152 nan 8.270 nan 0.000 0.440 333 N N 0.939 119.739 118.700 0.166 0.000 2.142 333 N HA -0.143 4.598 4.740 0.002 0.000 0.186 333 N C 1.418 176.985 175.510 0.095 0.000 1.023 333 N CA 1.348 54.488 53.050 0.150 0.000 0.852 333 N CB -0.059 38.503 38.487 0.125 0.000 0.998 333 N HN 0.275 nan 8.380 nan 0.000 0.424 334 K N -0.400 120.048 120.400 0.080 0.000 2.057 334 K HA -0.155 4.166 4.320 0.002 0.000 0.207 334 K C 1.919 178.538 176.600 0.032 0.000 1.049 334 K CA 0.984 57.291 56.287 0.033 0.000 0.931 334 K CB -0.242 32.275 32.500 0.028 0.000 0.714 334 K HN 0.219 nan 8.250 nan 0.000 0.440 335 W N 1.849 123.114 121.300 -0.057 0.000 2.335 335 W HA -0.189 4.472 4.660 0.002 0.000 0.311 335 W C 1.586 178.059 176.519 -0.078 0.000 1.213 335 W CA 1.542 58.845 57.345 -0.069 0.000 1.274 335 W CB -0.161 29.258 29.460 -0.069 0.000 1.148 335 W HN -0.056 nan 8.180 nan 0.000 0.498 336 I N 0.396 121.081 120.570 0.191 0.000 2.179 336 I HA -0.314 3.858 4.170 0.002 0.000 0.242 336 I C 2.637 178.637 176.117 -0.195 0.000 1.088 336 I CA 1.388 62.706 61.300 0.029 0.000 1.357 336 I CB -1.215 36.883 38.000 0.162 0.000 1.051 336 I HN 0.086 nan 8.210 nan 0.000 0.409 337 A N 1.033 123.767 122.820 -0.143 0.000 1.873 337 A HA -0.238 4.083 4.320 0.002 0.000 0.218 337 A C 2.327 179.740 177.584 -0.286 0.000 1.193 337 A CA 1.701 53.625 52.037 -0.189 0.000 0.629 337 A CB -0.461 18.456 19.000 -0.138 0.000 0.826 337 A HN 0.224 nan 8.150 nan 0.000 0.447 338 K N -0.629 119.579 120.400 -0.321 0.000 2.044 338 K HA -0.177 4.144 4.320 0.002 0.000 0.210 338 K C 1.947 178.245 176.600 -0.503 0.000 1.049 338 K CA 1.530 57.588 56.287 -0.381 0.000 0.927 338 K CB -1.040 31.220 32.500 -0.400 0.000 0.713 338 K HN 0.486 nan 8.250 nan 0.000 0.443 339 L N 1.087 121.888 121.223 -0.705 0.000 2.012 339 L HA -0.167 4.174 4.340 0.002 0.000 0.210 339 L C 2.255 178.763 176.870 -0.603 0.000 1.073 339 L CA 2.208 56.577 54.840 -0.786 0.000 0.748 339 L CB -0.825 40.630 42.059 -1.005 0.000 0.891 339 L HN 0.175 nan 8.230 nan 0.000 0.431 340 A N -0.053 122.480 122.820 -0.479 0.000 1.865 340 A HA -0.214 4.107 4.320 0.002 0.000 0.217 340 A C 2.272 179.601 177.584 -0.424 0.000 1.191 340 A CA 2.300 54.101 52.037 -0.394 0.000 0.623 340 A CB -1.005 17.821 19.000 -0.289 0.000 0.826 340 A HN 0.536 nan 8.150 nan 0.000 0.444 341 I N -0.555 119.750 120.570 -0.441 0.000 2.091 341 I HA -0.335 3.836 4.170 0.002 0.000 0.239 341 I C 2.579 178.458 176.117 -0.397 0.000 1.061 341 I CA 2.110 63.105 61.300 -0.509 0.000 1.317 341 I CB -0.407 37.369 38.000 -0.373 0.000 1.031 341 I HN 0.412 nan 8.210 nan 0.000 0.401 342 K N 1.179 121.377 120.400 -0.337 0.000 2.052 342 K HA -0.245 4.076 4.320 0.002 0.000 0.215 342 K C 2.148 178.592 176.600 -0.261 0.000 1.053 342 K CA 1.841 57.965 56.287 -0.271 0.000 0.934 342 K CB -0.254 32.064 32.500 -0.304 0.000 0.717 342 K HN 0.275 nan 8.250 nan 0.000 0.450 343 L N -0.049 120.964 121.223 -0.350 0.000 2.046 343 L HA -0.182 4.159 4.340 0.002 0.000 0.208 343 L C 2.649 179.413 176.870 -0.177 0.000 1.077 343 L CA 1.235 55.876 54.840 -0.332 0.000 0.747 343 L CB -0.578 41.157 42.059 -0.541 0.000 0.896 343 L HN 0.343 nan 8.230 nan 0.000 0.432 344 A N -0.391 122.300 122.820 -0.214 0.000 1.898 344 A HA -0.227 4.094 4.320 0.002 0.000 0.216 344 A C 2.148 179.713 177.584 -0.031 0.000 1.181 344 A CA 1.251 53.211 52.037 -0.128 0.000 0.620 344 A CB -0.496 18.285 19.000 -0.366 0.000 0.819 344 A HN 0.471 nan 8.150 nan 0.000 0.442 345 Q N -0.154 119.605 119.800 -0.070 0.000 2.376 345 Q HA -0.159 4.182 4.340 0.002 0.000 0.211 345 Q C 0.788 176.799 176.000 0.020 0.000 0.986 345 Q CA 1.250 57.066 55.803 0.022 0.000 0.886 345 Q CB -0.231 28.501 28.738 -0.011 0.000 0.927 345 Q HN 0.592 nan 8.270 nan 0.000 0.457 346 K N 0.947 121.346 120.400 -0.001 0.000 2.551 346 K HA 0.009 4.330 4.320 0.002 0.000 0.204 346 K C -0.628 175.983 176.600 0.019 0.000 1.033 346 K CA -0.008 56.284 56.287 0.008 0.000 1.187 346 K CB 0.348 32.852 32.500 0.006 0.000 0.900 346 K HN 0.109 nan 8.250 nan 0.000 0.499 347 D N 1.841 122.270 120.400 0.048 0.000 2.708 347 D HA -0.176 4.465 4.640 0.002 0.000 0.236 347 D C -0.547 175.793 176.300 0.068 0.000 1.146 347 D CA 1.275 55.316 54.000 0.068 0.000 0.662 347 D CB -0.786 40.040 40.800 0.044 0.000 1.059 347 D HN 0.497 nan 8.370 nan 0.000 0.428 348 E N -0.245 120.020 120.200 0.109 0.000 2.312 348 E HA 0.367 4.718 4.350 0.002 0.000 0.267 348 E C -0.114 176.730 176.600 0.408 0.000 0.894 348 E CA -0.870 55.660 56.400 0.217 0.000 0.773 348 E CB 1.282 31.057 29.700 0.125 0.000 1.241 348 E HN -0.010 nan 8.360 nan 0.000 0.432 349 N N 0.799 119.902 118.700 0.672 0.000 2.456 349 N HA 0.497 5.238 4.740 0.002 0.000 0.288 349 N C -1.103 174.607 175.510 0.334 0.000 1.059 349 N CA -0.286 52.968 53.050 0.340 0.000 0.946 349 N CB 1.797 40.381 38.487 0.161 0.000 1.150 349 N HN 0.441 nan 8.380 nan 0.000 0.479 350 A N 1.484 124.474 122.820 0.283 0.000 2.401 350 A HA 0.719 5.040 4.320 0.002 0.000 0.310 350 A C -1.415 176.393 177.584 0.374 0.000 1.075 350 A CA -0.559 51.654 52.037 0.294 0.000 0.746 350 A CB 0.953 20.027 19.000 0.122 0.000 1.277 350 A HN 0.488 nan 8.150 nan 0.000 0.425 351 F N 1.696 121.699 119.950 0.088 0.000 2.427 351 F HA 0.490 5.019 4.527 0.002 0.000 0.348 351 F C -0.181 175.610 175.800 -0.015 0.000 1.125 351 F CA -0.859 57.159 58.000 0.031 0.000 0.989 351 F CB 2.138 41.151 39.000 0.022 0.000 1.165 351 F HN 0.262 nan 8.300 nan 0.000 0.442 352 V N 6.461 126.369 119.914 -0.010 0.000 2.333 352 V HA 0.289 4.410 4.120 0.002 0.000 0.274 352 V C 0.118 176.127 176.094 -0.141 0.000 1.028 352 V CA -0.672 61.613 62.300 -0.024 0.000 0.851 352 V CB 0.884 32.707 31.823 0.000 0.000 1.000 352 V HN 0.498 nan 8.190 nan 0.000 0.456 353 M N 6.882 126.350 119.600 -0.220 0.000 2.180 353 M HA 0.514 4.995 4.480 0.002 0.000 0.358 353 M C -0.492 175.575 176.300 -0.388 0.000 1.233 353 M CA 0.026 54.971 55.300 -0.591 0.000 1.114 353 M CB 0.442 32.509 32.600 -0.887 0.000 1.594 353 M HN 0.657 nan 8.290 nan 0.000 0.467 354 F N 0.502 120.171 119.950 -0.469 0.000 2.629 354 F HA 0.630 5.158 4.527 0.002 0.000 0.316 354 F C 0.418 176.148 175.800 -0.118 0.000 1.081 354 F CA -0.977 56.932 58.000 -0.150 0.000 0.954 354 F CB 1.702 40.630 39.000 -0.120 0.000 1.337 354 F HN 0.588 nan 8.300 nan 0.000 0.474 355 K N -0.092 120.481 120.400 0.288 0.000 2.266 355 K HA 0.226 4.547 4.320 0.002 0.000 0.209 355 K C -0.465 176.163 176.600 0.047 0.000 1.065 355 K CA 0.070 56.337 56.287 -0.034 0.000 0.946 355 K CB -0.080 32.081 32.500 -0.565 0.000 1.069 355 K HN 0.856 nan 8.250 nan 0.000 0.472 356 H N 0.507 119.767 119.070 0.316 0.000 2.527 356 H HA 0.097 4.654 4.556 0.002 0.000 0.321 356 H C 1.073 176.544 175.328 0.239 0.000 1.087 356 H CA -0.503 55.695 56.048 0.250 0.000 1.337 356 H CB 1.947 31.791 29.762 0.138 0.000 1.440 356 H HN -0.141 nan 8.280 nan 0.000 0.490 357 V N 2.135 122.226 119.914 0.295 0.000 2.380 357 V HA -0.310 3.811 4.120 0.002 0.000 0.251 357 V C 2.174 178.248 176.094 -0.034 0.000 1.063 357 V CA 2.352 64.722 62.300 0.117 0.000 1.055 357 V CB -0.656 31.274 31.823 0.177 0.000 0.657 357 V HN 0.932 nan 8.190 nan 0.000 0.455 358 S N -1.072 114.662 115.700 0.056 0.000 2.399 358 S HA -0.295 4.176 4.470 0.002 0.000 0.231 358 S C 1.948 176.573 174.600 0.042 0.000 1.022 358 S CA 1.840 60.053 58.200 0.022 0.000 0.983 358 S CB -0.768 62.456 63.200 0.040 0.000 0.803 358 S HN 0.820 nan 8.310 nan 0.000 0.480 359 H N 1.221 120.263 119.070 -0.047 0.000 2.317 359 H HA 0.062 4.619 4.556 0.002 0.000 0.304 359 H C 2.467 177.666 175.328 -0.215 0.000 1.067 359 H CA 0.880 56.905 56.048 -0.037 0.000 1.352 359 H CB -0.688 29.145 29.762 0.118 0.000 1.398 359 H HN 0.517 nan 8.280 nan 0.000 0.510 360 G N 0.994 109.386 108.800 -0.680 0.000 2.491 360 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 360 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 360 G C 1.686 176.335 174.900 -0.419 0.000 1.180 360 G CA 0.786 45.142 45.100 -1.239 0.000 0.774 360 G HN 0.341 nan 8.290 nan 0.000 0.562 361 K N 0.585 120.777 120.400 -0.348 0.000 2.097 361 K HA 0.029 4.350 4.320 0.002 0.000 0.206 361 K C 2.972 179.529 176.600 -0.071 0.000 1.049 361 K CA 0.893 57.022 56.287 -0.263 0.000 0.933 361 K CB -0.238 32.049 32.500 -0.354 0.000 0.717 361 K HN 0.282 nan 8.250 nan 0.000 0.442 362 A N 1.696 124.478 122.820 -0.064 0.000 1.883 362 A HA -0.180 4.141 4.320 0.002 0.000 0.217 362 A C 2.126 179.711 177.584 0.002 0.000 1.186 362 A CA 1.426 53.461 52.037 -0.003 0.000 0.624 362 A CB -0.608 18.421 19.000 0.049 0.000 0.822 362 A HN 0.177 nan 8.150 nan 0.000 0.444 363 I N -2.083 118.469 120.570 -0.030 0.000 2.202 363 I HA -0.209 3.963 4.170 0.002 0.000 0.242 363 I C 2.373 178.484 176.117 -0.009 0.000 1.091 363 I CA 1.572 62.850 61.300 -0.036 0.000 1.368 363 I CB -0.399 37.543 38.000 -0.096 0.000 1.058 363 I HN 0.447 nan 8.210 nan 0.000 0.410 364 F N 2.174 122.072 119.950 -0.087 0.000 2.126 364 F HA -0.302 4.226 4.527 0.002 0.000 0.299 364 F C 2.152 177.915 175.800 -0.061 0.000 1.096 364 F CA 1.883 59.854 58.000 -0.048 0.000 1.255 364 F CB -0.254 38.736 39.000 -0.017 0.000 0.997 364 F HN 0.094 nan 8.300 nan 0.000 0.479 365 D N 0.368 120.814 120.400 0.077 0.000 2.219 365 D HA -0.121 4.520 4.640 0.002 0.000 0.205 365 D C 2.415 178.656 176.300 -0.098 0.000 0.970 365 D CA 1.044 55.042 54.000 -0.004 0.000 0.851 365 D CB -0.234 40.594 40.800 0.047 0.000 0.943 365 D HN 0.360 nan 8.370 nan 0.000 0.488 366 L N 0.290 121.457 121.223 -0.094 0.000 2.044 366 L HA -0.076 4.266 4.340 0.002 0.000 0.205 366 L C 2.488 179.275 176.870 -0.139 0.000 1.075 366 L CA 0.565 55.350 54.840 -0.092 0.000 0.747 366 L CB -0.167 41.852 42.059 -0.066 0.000 0.903 366 L HN -0.011 nan 8.230 nan 0.000 0.435 367 I N -0.111 120.338 120.570 -0.201 0.000 2.076 367 I HA -0.331 3.840 4.170 0.002 0.000 0.237 367 I C 2.627 178.612 176.117 -0.221 0.000 1.059 367 I CA 1.252 62.416 61.300 -0.228 0.000 1.317 367 I CB -0.315 37.505 38.000 -0.300 0.000 1.037 367 I HN 0.160 nan 8.210 nan 0.000 0.398 368 K N 1.458 121.627 120.400 -0.385 0.000 2.127 368 K HA -0.258 4.064 4.320 0.002 0.000 0.208 368 K C 1.466 177.970 176.600 -0.160 0.000 1.047 368 K CA 1.652 57.744 56.287 -0.324 0.000 0.927 368 K CB -0.476 31.766 32.500 -0.430 0.000 0.716 368 K HN 0.160 nan 8.250 nan 0.000 0.450 369 N N 0.196 118.819 118.700 -0.129 0.000 2.471 369 N HA -0.033 4.708 4.740 0.002 0.000 0.205 369 N C -0.136 175.336 175.510 -0.063 0.000 1.251 369 N CA 0.543 53.546 53.050 -0.078 0.000 0.843 369 N CB 0.201 38.650 38.487 -0.062 0.000 1.044 369 N HN 0.338 nan 8.380 nan 0.000 0.461 370 E N -2.112 118.053 120.200 -0.057 0.000 2.490 370 E HA 0.031 4.382 4.350 0.002 0.000 0.184 370 E C -1.404 175.225 176.600 0.049 0.000 0.927 370 E CA -0.096 56.291 56.400 -0.022 0.000 1.387 370 E CB 0.570 30.250 29.700 -0.032 0.000 1.570 370 E HN 0.225 nan 8.360 nan 0.000 0.762 371 Y N 0.171 120.381 120.300 -0.151 0.000 2.436 371 Y HA 0.188 4.739 4.550 0.002 0.000 0.327 371 Y C -0.196 175.597 175.900 -0.179 0.000 1.138 371 Y CA -0.692 57.318 58.100 -0.149 0.000 1.042 371 Y CB 1.530 39.894 38.460 -0.159 0.000 1.302 371 Y HN -0.189 nan 8.280 nan 0.000 0.439 372 D N 2.995 123.106 120.400 -0.481 0.000 2.144 372 D HA -0.031 4.610 4.640 0.002 0.000 0.207 372 D C -0.126 175.988 176.300 -0.309 0.000 0.970 372 D CA 0.994 54.793 54.000 -0.335 0.000 0.853 372 D CB 0.332 40.955 40.800 -0.295 0.000 1.007 372 D HN 0.472 nan 8.370 nan 0.000 0.469 373 K N 1.691 121.866 120.400 -0.375 0.000 2.086 373 K HA 0.134 4.455 4.320 0.002 0.000 0.215 373 K C -0.658 175.889 176.600 -0.087 0.000 1.207 373 K CA 0.051 56.248 56.287 -0.149 0.000 1.206 373 K CB 0.043 32.587 32.500 0.074 0.000 1.253 373 K HN -0.043 nan 8.250 nan 0.000 0.234 374 V N 1.586 121.225 119.914 -0.457 0.000 2.760 374 V HA 0.393 4.514 4.120 0.002 0.000 0.309 374 V C -1.055 174.784 176.094 -0.425 0.000 1.077 374 V CA -1.227 60.871 62.300 -0.337 0.000 0.910 374 V CB 1.021 32.628 31.823 -0.360 0.000 1.008 374 V HN 0.284 nan 8.190 nan 0.000 0.424 375 Y N 2.545 123.088 120.300 0.405 0.000 2.406 375 Y HA 0.596 5.148 4.550 0.002 0.000 0.340 375 Y C -0.657 175.474 175.900 0.384 0.000 0.975 375 Y CA -0.885 57.466 58.100 0.419 0.000 1.056 375 Y CB 1.864 40.437 38.460 0.188 0.000 1.210 375 Y HN 0.718 nan 8.280 nan 0.000 0.448 376 Y N 2.737 123.096 120.300 0.098 0.000 2.308 376 Y HA 0.698 5.249 4.550 0.002 0.000 0.329 376 Y C -1.145 174.734 175.900 -0.035 0.000 1.111 376 Y CA -0.938 57.064 58.100 -0.164 0.000 1.179 376 Y CB 0.945 38.944 38.460 -0.769 0.000 1.201 376 Y HN 0.399 nan 8.280 nan 0.000 0.483 377 V N 5.743 125.293 119.914 -0.607 0.000 2.569 377 V HA 0.423 4.544 4.120 0.002 0.000 0.301 377 V C -0.188 175.584 176.094 -0.537 0.000 1.044 377 V CA 0.158 62.195 62.300 -0.439 0.000 0.874 377 V CB 1.160 32.834 31.823 -0.249 0.000 1.002 377 V HN 0.880 nan 8.190 nan 0.000 0.424 378 S N 2.582 118.074 115.700 -0.347 0.000 1.775 378 S HA 0.133 4.604 4.470 0.002 0.000 0.162 378 S C 0.550 175.124 174.600 -0.043 0.000 0.678 378 S CA 0.556 58.640 58.200 -0.193 0.000 1.725 378 S CB -0.557 62.544 63.200 -0.165 0.000 1.064 378 S HN 1.148 nan 8.310 nan 0.000 0.410 379 G N 0.935 109.737 108.800 0.004 0.000 2.613 379 G HA2 0.531 4.492 3.960 0.002 0.000 0.303 379 G HA3 0.531 4.492 3.960 0.002 0.000 0.303 379 G C -0.372 174.546 174.900 0.029 0.000 1.312 379 G CA 0.178 45.314 45.100 0.060 0.000 1.036 379 G HN 0.438 nan 8.290 nan 0.000 0.513 380 E N -0.919 119.301 120.200 0.033 0.000 2.325 380 E HA -0.230 4.121 4.350 0.002 0.000 0.232 380 E C 1.753 178.360 176.600 0.010 0.000 1.276 380 E CA 0.756 57.169 56.400 0.022 0.000 0.717 380 E CB -2.552 27.163 29.700 0.025 0.000 1.192 380 E HN 0.365 nan 8.360 nan 0.000 0.380 381 V N -0.109 119.809 119.914 0.007 0.000 2.356 381 V HA -0.394 3.727 4.120 0.002 0.000 0.267 381 V C 1.763 177.857 176.094 -0.001 0.000 1.133 381 V CA 2.743 65.042 62.300 -0.001 0.000 1.116 381 V CB -0.332 31.494 31.823 0.003 0.000 0.735 381 V HN 0.427 nan 8.190 nan 0.000 0.455 382 D N -2.663 117.739 120.400 0.002 0.000 3.239 382 D HA 0.040 4.681 4.640 0.002 0.000 0.265 382 D C 2.003 178.304 176.300 0.002 0.000 1.442 382 D CA 1.056 55.057 54.000 0.003 0.000 1.178 382 D CB -0.480 40.323 40.800 0.004 0.000 1.198 382 D HN 0.328 nan 8.370 nan 0.000 0.366 383 T N 1.700 116.256 114.554 0.003 0.000 2.620 383 T HA -0.239 4.112 4.350 0.002 0.000 0.267 383 T C 1.701 176.400 174.700 -0.002 0.000 1.044 383 T CA 1.974 64.075 62.100 0.002 0.000 1.161 383 T CB -0.259 68.612 68.868 0.004 0.000 0.862 383 T HN 0.223 nan 8.240 nan 0.000 0.438 384 E N -0.234 119.965 120.200 -0.000 0.000 2.299 384 E HA -0.074 4.278 4.350 0.002 0.000 0.193 384 E C 1.990 178.579 176.600 -0.018 0.000 0.998 384 E CA 0.801 57.198 56.400 -0.005 0.000 0.851 384 E CB 0.073 29.780 29.700 0.011 0.000 0.795 384 E HN 0.420 nan 8.360 nan 0.000 0.492 385 T N 0.394 114.940 114.554 -0.013 0.000 2.732 385 T HA -0.042 4.309 4.350 0.002 0.000 0.261 385 T C 1.776 176.470 174.700 -0.010 0.000 1.040 385 T CA 0.925 63.016 62.100 -0.015 0.000 1.145 385 T CB -0.089 68.775 68.868 -0.008 0.000 0.866 385 T HN 0.143 nan 8.240 nan 0.000 0.427 386 R N 1.234 121.732 120.500 -0.004 0.000 2.189 386 R HA 0.072 4.414 4.340 0.002 0.000 0.218 386 R C 2.452 178.742 176.300 -0.017 0.000 1.074 386 R CA 0.482 56.583 56.100 0.000 0.000 0.991 386 R CB -0.195 30.109 30.300 0.006 0.000 0.883 386 R HN 0.307 nan 8.270 nan 0.000 0.457 387 N N 1.626 120.308 118.700 -0.031 0.000 2.084 387 N HA -0.157 4.585 4.740 0.002 0.000 0.190 387 N C 1.641 177.098 175.510 -0.090 0.000 1.030 387 N CA 1.491 54.511 53.050 -0.049 0.000 0.849 387 N CB 0.047 38.506 38.487 -0.047 0.000 1.012 387 N HN 0.177 nan 8.380 nan 0.000 0.423 388 I N 0.279 120.775 120.570 -0.123 0.000 2.202 388 I HA -0.206 3.966 4.170 0.002 0.000 0.242 388 I C 2.262 178.327 176.117 -0.086 0.000 1.091 388 I CA 0.730 61.907 61.300 -0.206 0.000 1.368 388 I CB -0.243 37.621 38.000 -0.227 0.000 1.058 388 I HN 0.073 nan 8.210 nan 0.000 0.410 389 M N 0.684 120.273 119.600 -0.018 0.000 2.435 389 M HA -0.169 4.313 4.480 0.002 0.000 0.262 389 M C 1.853 178.156 176.300 0.004 0.000 1.065 389 M CA 1.776 57.096 55.300 0.033 0.000 1.076 389 M CB -0.464 32.167 32.600 0.052 0.000 1.403 389 M HN 0.051 nan 8.290 nan 0.000 0.454 390 K N -2.360 118.028 120.400 -0.021 0.000 2.276 390 K HA 0.115 4.436 4.320 0.002 0.000 0.198 390 K C 1.711 178.294 176.600 -0.028 0.000 1.052 390 K CA 1.030 57.302 56.287 -0.025 0.000 0.984 390 K CB 0.073 32.557 32.500 -0.026 0.000 0.836 390 K HN 0.186 nan 8.250 nan 0.000 0.490 391 T N 2.377 116.902 114.554 -0.047 0.000 2.833 391 T HA -0.109 4.242 4.350 0.002 0.000 0.269 391 T C 1.700 176.398 174.700 -0.004 0.000 1.054 391 T CA 0.951 63.025 62.100 -0.043 0.000 1.135 391 T CB -0.007 68.791 68.868 -0.116 0.000 0.869 391 T HN 0.173 nan 8.240 nan 0.000 0.466 392 L N 0.495 121.720 121.223 0.004 0.000 2.084 392 L HA 0.176 4.517 4.340 0.002 0.000 0.202 392 L C 2.766 179.638 176.870 0.004 0.000 1.074 392 L CA 1.118 55.977 54.840 0.031 0.000 0.757 392 L CB -0.597 41.497 42.059 0.058 0.000 0.918 392 L HN 0.229 nan 8.230 nan 0.000 0.444 393 A N -0.153 122.660 122.820 -0.012 0.000 1.948 393 A HA -0.296 4.026 4.320 0.002 0.000 0.220 393 A C 1.912 179.482 177.584 -0.024 0.000 1.177 393 A CA 2.029 54.047 52.037 -0.032 0.000 0.636 393 A CB -0.646 18.328 19.000 -0.044 0.000 0.815 393 A HN 0.618 nan 8.150 nan 0.000 0.449 394 E N -0.836 119.357 120.200 -0.013 0.000 1.984 394 E HA -0.144 4.207 4.350 0.002 0.000 0.203 394 E C 0.509 177.113 176.600 0.005 0.000 0.998 394 E CA 1.668 58.065 56.400 -0.006 0.000 0.865 394 E CB -0.004 29.697 29.700 0.001 0.000 0.806 394 E HN 0.565 nan 8.360 nan 0.000 0.504 395 N N -1.109 117.604 118.700 0.022 0.000 3.493 395 N HA 0.128 4.869 4.740 0.002 0.000 0.143 395 N C -1.369 174.176 175.510 0.059 0.000 1.104 395 N CA 0.507 53.581 53.050 0.039 0.000 2.174 395 N CB 0.210 38.717 38.487 0.032 0.000 1.577 395 N HN 0.224 nan 8.380 nan 0.000 0.716 396 G N 0.772 109.615 108.800 0.072 0.000 2.420 396 G HA2 0.572 4.533 3.960 0.002 0.000 0.284 396 G HA3 0.572 4.533 3.960 0.002 0.000 0.284 396 G C -0.552 174.428 174.900 0.132 0.000 1.177 396 G CA -0.162 44.997 45.100 0.098 0.000 0.841 396 G HN 0.050 nan 8.290 nan 0.000 0.527 397 K N -0.091 120.393 120.400 0.140 0.000 2.427 397 K HA 0.605 4.927 4.320 0.002 0.000 0.252 397 K C 0.365 177.074 176.600 0.182 0.000 0.931 397 K CA -0.141 56.245 56.287 0.165 0.000 0.793 397 K CB 1.889 34.465 32.500 0.128 0.000 1.211 397 K HN 1.292 nan 8.250 nan 0.000 0.426 398 G N 2.112 111.039 108.800 0.211 0.000 2.142 398 G HA2 -0.212 3.749 3.960 0.002 0.000 0.225 398 G HA3 -0.212 3.749 3.960 0.002 0.000 0.225 398 G C -0.112 174.974 174.900 0.309 0.000 1.015 398 G CA -0.314 44.936 45.100 0.250 0.000 0.716 398 G HN 0.492 nan 8.290 nan 0.000 0.508 399 I N 1.268 121.999 120.570 0.268 0.000 2.297 399 I HA 0.382 4.553 4.170 0.002 0.000 0.291 399 I C 0.645 176.913 176.117 0.252 0.000 1.033 399 I CA -0.610 60.874 61.300 0.307 0.000 1.253 399 I CB 0.821 39.017 38.000 0.326 0.000 1.396 399 I HN 0.024 nan 8.210 nan 0.000 0.476 400 I N 7.677 128.360 120.570 0.189 0.000 2.321 400 I HA 0.312 4.484 4.170 0.002 0.000 0.291 400 I C -0.279 175.942 176.117 0.173 0.000 0.998 400 I CA -0.658 60.703 61.300 0.102 0.000 1.227 400 I CB 1.439 39.395 38.000 -0.073 0.000 1.368 400 I HN 0.456 nan 8.210 nan 0.000 0.466 401 I N 7.393 128.063 120.570 0.167 0.000 2.389 401 I HA 0.406 4.577 4.170 0.002 0.000 0.288 401 I C -0.806 175.246 176.117 -0.108 0.000 0.999 401 I CA -0.354 61.001 61.300 0.091 0.000 1.129 401 I CB 1.652 39.677 38.000 0.042 0.000 1.288 401 I HN 0.202 nan 8.210 nan 0.000 0.444 402 V N 8.050 127.985 119.914 0.034 0.000 2.334 402 V HA 0.833 4.954 4.120 0.002 0.000 0.267 402 V C 0.649 176.696 176.094 -0.078 0.000 1.040 402 V CA 0.210 62.551 62.300 0.068 0.000 0.866 402 V CB -0.221 31.812 31.823 0.350 0.000 1.019 402 V HN 1.006 nan 8.190 nan 0.000 0.468 403 A N 4.162 126.756 122.820 -0.376 0.000 2.437 403 A HA 0.960 5.281 4.320 0.002 0.000 0.292 403 A C 0.032 176.915 177.584 -1.168 0.000 1.173 403 A CA -0.383 51.274 52.037 -0.632 0.000 0.785 403 A CB 1.927 20.522 19.000 -0.675 0.000 1.351 403 A HN 0.836 nan 8.150 nan 0.000 0.431 404 S N -1.125 113.888 115.700 -1.144 0.000 2.654 404 S HA 0.497 4.968 4.470 0.002 0.000 0.283 404 S C 0.383 174.599 174.600 -0.640 0.000 1.180 404 S CA -0.332 57.131 58.200 -1.228 0.000 1.021 404 S CB 0.306 63.014 63.200 -0.819 0.000 1.018 404 S HN 0.556 nan 8.310 nan 0.000 0.532 405 Y N 1.429 121.494 120.300 -0.391 0.000 2.315 405 Y HA -0.023 4.528 4.550 0.002 0.000 0.288 405 Y C 2.601 178.533 175.900 0.053 0.000 1.154 405 Y CA 1.425 59.431 58.100 -0.158 0.000 1.229 405 Y CB -0.848 37.560 38.460 -0.087 0.000 0.980 405 Y HN 0.904 nan 8.280 nan 0.000 0.540 406 G N -0.170 108.682 108.800 0.086 0.000 2.484 406 G HA2 -0.244 3.717 3.960 0.002 0.000 0.215 406 G HA3 -0.244 3.717 3.960 0.002 0.000 0.215 406 G C 1.812 176.767 174.900 0.093 0.000 1.219 406 G CA 1.379 46.526 45.100 0.079 0.000 0.791 406 G HN 0.219 nan 8.290 nan 0.000 0.550 407 V N 1.377 121.299 119.914 0.013 0.000 2.223 407 V HA -0.312 3.809 4.120 0.002 0.000 0.253 407 V C 2.539 178.732 176.094 0.166 0.000 1.061 407 V CA 2.545 64.862 62.300 0.029 0.000 1.035 407 V CB -0.915 30.858 31.823 -0.083 0.000 0.653 407 V HN 0.558 nan 8.190 nan 0.000 0.454 408 F N 1.152 121.109 119.950 0.011 0.000 2.494 408 F HA -0.131 4.397 4.527 0.002 0.000 0.298 408 F C 2.298 178.153 175.800 0.091 0.000 1.106 408 F CA 1.179 59.262 58.000 0.138 0.000 1.452 408 F CB -0.243 38.967 39.000 0.350 0.000 1.085 408 F HN 0.298 nan 8.300 nan 0.000 0.569 409 S N -0.707 115.083 115.700 0.151 0.000 2.371 409 S HA -0.110 4.362 4.470 0.002 0.000 0.219 409 S C 1.946 176.496 174.600 -0.083 0.000 1.040 409 S CA 0.969 59.118 58.200 -0.086 0.000 0.958 409 S CB -0.891 62.374 63.200 0.108 0.000 0.860 409 S HN 0.519 nan 8.310 nan 0.000 0.487 410 T N 1.915 116.464 114.554 -0.008 0.000 2.558 410 T HA 0.184 4.535 4.350 0.002 0.000 0.247 410 T C 1.047 175.726 174.700 -0.034 0.000 1.146 410 T CA 1.157 63.245 62.100 -0.020 0.000 1.289 410 T CB -1.412 67.457 68.868 0.002 0.000 0.905 410 T HN 0.587 nan 8.240 nan 0.000 0.397 411 G N 2.309 111.104 108.800 -0.008 0.000 2.367 411 G HA2 0.439 4.400 3.960 0.002 0.000 0.282 411 G HA3 0.439 4.400 3.960 0.002 0.000 0.282 411 G C -0.156 174.742 174.900 -0.003 0.000 1.140 411 G CA -0.153 44.944 45.100 -0.005 0.000 1.088 411 G HN 0.795 nan 8.290 nan 0.000 0.431 412 I N 0.729 121.279 120.570 -0.034 0.000 2.947 412 I HA 0.872 5.044 4.170 0.002 0.000 0.314 412 I C 0.669 176.814 176.117 0.047 0.000 1.028 412 I CA -0.099 61.178 61.300 -0.038 0.000 1.077 412 I CB 2.436 40.367 38.000 -0.116 0.000 1.274 412 I HN 0.553 nan 8.210 nan 0.000 0.485 413 S N 0.932 116.668 115.700 0.060 0.000 6.930 413 S HA -0.055 4.416 4.470 0.002 0.000 0.064 413 S C 0.045 174.653 174.600 0.013 0.000 1.367 413 S CA 0.067 58.345 58.200 0.130 0.000 1.206 413 S CB -1.088 62.182 63.200 0.116 0.000 1.475 413 S HN 1.572 nan 8.310 nan 0.000 0.532 414 V N 4.679 124.584 119.914 -0.015 0.000 5.861 414 V HA -0.235 3.886 4.120 0.002 0.000 0.214 414 V C 1.298 177.322 176.094 -0.116 0.000 0.740 414 V CA 1.713 63.962 62.300 -0.085 0.000 0.753 414 V CB -1.702 30.002 31.823 -0.199 0.000 0.817 414 V HN 0.652 nan 8.190 nan 0.000 0.410 415 K N 3.079 123.420 120.400 -0.099 0.000 2.035 415 K HA 0.075 4.397 4.320 0.002 0.000 0.213 415 K C 1.340 177.849 176.600 -0.153 0.000 1.027 415 K CA 0.772 56.995 56.287 -0.106 0.000 0.950 415 K CB -0.093 32.358 32.500 -0.082 0.000 0.790 415 K HN 0.607 nan 8.250 nan 0.000 0.448 416 N N 2.111 120.715 118.700 -0.159 0.000 2.654 416 N HA -0.073 4.669 4.740 0.002 0.000 0.204 416 N C -0.470 174.688 175.510 -0.587 0.000 1.446 416 N CA 0.251 53.130 53.050 -0.285 0.000 0.895 416 N CB -0.378 38.014 38.487 -0.158 0.000 1.132 416 N HN 0.052 nan 8.380 nan 0.000 0.462 417 L N 2.076 123.051 121.223 -0.413 0.000 2.485 417 L HA 0.002 4.344 4.340 0.002 0.000 0.279 417 L C 1.322 177.959 176.870 -0.388 0.000 1.124 417 L CA 0.351 54.950 54.840 -0.402 0.000 0.888 417 L CB 0.184 42.017 42.059 -0.376 0.000 1.217 417 L HN 0.209 nan 8.230 nan 0.000 0.464 418 H N 3.792 122.816 119.070 -0.076 0.000 2.451 418 H HA 0.274 4.831 4.556 0.002 0.000 0.294 418 H C -0.046 175.005 175.328 -0.462 0.000 1.028 418 H CA 0.484 56.382 56.048 -0.250 0.000 1.349 418 H CB 0.372 30.006 29.762 -0.214 0.000 1.444 418 H HN 0.556 nan 8.280 nan 0.000 0.538 419 H N -0.282 118.931 119.070 0.237 0.000 2.851 419 H HA 0.442 4.999 4.556 0.002 0.000 0.372 419 H C -0.852 174.632 175.328 0.261 0.000 1.158 419 H CA -0.655 55.578 56.048 0.310 0.000 1.159 419 H CB 2.846 32.830 29.762 0.371 0.000 1.757 419 H HN -0.163 nan 8.280 nan 0.000 0.546 420 V N 2.938 123.123 119.914 0.451 0.000 2.447 420 V HA 0.151 4.272 4.120 0.002 0.000 0.292 420 V C -0.226 176.110 176.094 0.403 0.000 1.021 420 V CA -0.764 61.744 62.300 0.346 0.000 0.850 420 V CB 1.860 33.832 31.823 0.248 0.000 1.005 420 V HN 0.456 nan 8.190 nan 0.000 0.426 421 V N 6.363 126.450 119.914 0.288 0.000 2.318 421 V HA 0.366 4.487 4.120 0.002 0.000 0.271 421 V C 0.188 176.405 176.094 0.206 0.000 1.030 421 V CA -0.460 61.997 62.300 0.261 0.000 0.844 421 V CB 1.376 33.256 31.823 0.094 0.000 1.015 421 V HN 0.667 nan 8.190 nan 0.000 0.460 422 L N 4.593 125.979 121.223 0.273 0.000 2.454 422 L HA 0.270 4.611 4.340 0.002 0.000 0.284 422 L C 1.552 178.597 176.870 0.292 0.000 1.139 422 L CA -0.059 54.950 54.840 0.281 0.000 0.911 422 L CB 0.389 42.648 42.059 0.334 0.000 1.262 422 L HN 0.771 nan 8.230 nan 0.000 0.453 423 A N 1.959 124.934 122.820 0.258 0.000 2.119 423 A HA -0.104 4.218 4.320 0.002 0.000 0.216 423 A C 0.848 178.709 177.584 0.462 0.000 1.152 423 A CA 0.602 52.822 52.037 0.306 0.000 0.708 423 A CB -0.359 18.750 19.000 0.180 0.000 0.805 423 A HN 0.761 nan 8.150 nan 0.000 0.460 424 H N -0.477 118.832 119.070 0.398 0.000 2.736 424 H HA 0.487 5.044 4.556 0.002 0.000 0.271 424 H C 0.765 176.298 175.328 0.341 0.000 1.184 424 H CA -0.099 56.198 56.048 0.416 0.000 1.378 424 H CB 0.030 30.092 29.762 0.500 0.000 1.428 424 H HN 0.250 nan 8.280 nan 0.000 0.500 425 G N 3.240 112.116 108.800 0.127 0.000 2.257 425 G HA2 0.090 4.051 3.960 0.002 0.000 0.235 425 G HA3 0.090 4.051 3.960 0.002 0.000 0.235 425 G C 0.491 175.471 174.900 0.135 0.000 1.225 425 G CA 0.270 45.451 45.100 0.134 0.000 0.878 425 G HN 0.529 nan 8.290 nan 0.000 0.505 426 V N 2.518 122.506 119.914 0.123 0.000 3.923 426 V HA 0.321 4.443 4.120 0.002 0.000 0.264 426 V C 1.105 177.210 176.094 0.017 0.000 0.897 426 V CA -0.129 62.202 62.300 0.051 0.000 0.882 426 V CB 0.044 31.872 31.823 0.007 0.000 1.206 426 V HN 0.689 nan 8.190 nan 0.000 0.396 427 K N -0.145 120.186 120.400 -0.115 0.000 2.522 427 K HA 0.428 4.749 4.320 0.002 0.000 0.258 427 K C 1.346 177.695 176.600 -0.419 0.000 0.981 427 K CA -0.057 55.993 56.287 -0.395 0.000 1.491 427 K CB -0.251 32.027 32.500 -0.370 0.000 2.722 427 K HN 0.461 nan 8.250 nan 0.000 0.934 428 S N 0.585 116.003 115.700 -0.470 0.000 2.575 428 S HA 0.080 4.551 4.470 0.002 0.000 0.215 428 S C 0.123 174.603 174.600 -0.200 0.000 0.966 428 S CA 0.355 58.390 58.200 -0.276 0.000 0.911 428 S CB 0.062 63.129 63.200 -0.222 0.000 0.780 428 S HN 0.215 nan 8.310 nan 0.000 0.514 429 K N 1.162 121.457 120.400 -0.175 0.000 2.139 429 K HA 0.487 4.808 4.320 0.002 0.000 0.243 429 K C 0.447 176.998 176.600 -0.081 0.000 0.983 429 K CA -0.474 55.740 56.287 -0.122 0.000 0.890 429 K CB 1.066 33.508 32.500 -0.097 0.000 1.090 429 K HN 0.131 nan 8.250 nan 0.000 0.445 430 I N -1.486 119.060 120.570 -0.040 0.000 3.947 430 I HA 0.157 4.328 4.170 0.002 0.000 0.327 430 I C 0.402 176.582 176.117 0.105 0.000 1.519 430 I CA -0.268 61.067 61.300 0.058 0.000 1.122 430 I CB 0.190 38.247 38.000 0.095 0.000 1.146 430 I HN 0.386 nan 8.210 nan 0.000 0.442 431 I N 1.402 122.003 120.570 0.053 0.000 2.194 431 I HA -0.238 3.933 4.170 0.002 0.000 0.246 431 I C 2.537 178.711 176.117 0.096 0.000 1.093 431 I CA 1.481 62.819 61.300 0.063 0.000 1.355 431 I CB -0.656 37.358 38.000 0.023 0.000 1.046 431 I HN 0.199 nan 8.210 nan 0.000 0.413 432 V N 0.349 120.320 119.914 0.095 0.000 2.370 432 V HA -0.322 3.799 4.120 0.002 0.000 0.252 432 V C 2.451 178.672 176.094 0.212 0.000 1.068 432 V CA 1.830 64.221 62.300 0.151 0.000 1.061 432 V CB -0.711 31.188 31.823 0.126 0.000 0.656 432 V HN 0.416 nan 8.190 nan 0.000 0.455 433 L N -0.660 120.686 121.223 0.204 0.000 2.056 433 L HA -0.233 4.108 4.340 0.002 0.000 0.207 433 L C 2.665 179.619 176.870 0.140 0.000 1.078 433 L CA 2.016 56.977 54.840 0.201 0.000 0.749 433 L CB -0.645 41.581 42.059 0.279 0.000 0.901 433 L HN 0.401 nan 8.230 nan 0.000 0.433 434 Q N -0.288 119.593 119.800 0.134 0.000 2.096 434 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 434 Q C 2.023 178.050 176.000 0.045 0.000 0.982 434 Q CA 2.413 58.263 55.803 0.077 0.000 0.850 434 Q CB -0.013 28.771 28.738 0.076 0.000 0.901 434 Q HN 0.451 nan 8.270 nan 0.000 0.422 435 T N 1.465 116.062 114.554 0.073 0.000 2.622 435 T HA -0.156 4.195 4.350 0.002 0.000 0.266 435 T C 1.880 176.575 174.700 -0.009 0.000 1.047 435 T CA 1.635 63.758 62.100 0.037 0.000 1.159 435 T CB -0.331 68.609 68.868 0.120 0.000 0.863 435 T HN 0.292 nan 8.240 nan 0.000 0.422 436 I N 1.232 121.887 120.570 0.142 0.000 2.118 436 I HA -0.210 3.961 4.170 0.002 0.000 0.241 436 I C 2.915 179.030 176.117 -0.002 0.000 1.070 436 I CA 1.582 62.969 61.300 0.146 0.000 1.327 436 I CB -1.022 37.159 38.000 0.301 0.000 1.034 436 I HN 0.359 nan 8.210 nan 0.000 0.405 437 G N 0.663 109.465 108.800 0.002 0.000 2.476 437 G HA2 -0.322 3.640 3.960 0.002 0.000 0.218 437 G HA3 -0.322 3.640 3.960 0.002 0.000 0.218 437 G C 1.714 176.573 174.900 -0.068 0.000 1.164 437 G CA 1.144 46.216 45.100 -0.047 0.000 0.768 437 G HN 0.327 nan 8.290 nan 0.000 0.560 438 R N -0.042 120.419 120.500 -0.066 0.000 2.096 438 R HA -0.098 4.244 4.340 0.002 0.000 0.229 438 R C 2.673 178.904 176.300 -0.115 0.000 1.134 438 R CA 2.178 58.229 56.100 -0.081 0.000 0.917 438 R CB -0.809 29.446 30.300 -0.075 0.000 0.832 438 R HN 0.177 nan 8.270 nan 0.000 0.430 439 V N 1.544 121.353 119.914 -0.175 0.000 2.370 439 V HA -0.298 3.823 4.120 0.002 0.000 0.252 439 V C 2.422 178.420 176.094 -0.162 0.000 1.068 439 V CA 2.049 64.216 62.300 -0.222 0.000 1.061 439 V CB -0.519 31.051 31.823 -0.422 0.000 0.656 439 V HN 0.386 nan 8.190 nan 0.000 0.455 440 L N -0.779 120.360 121.223 -0.141 0.000 2.156 440 L HA -0.039 4.302 4.340 0.002 0.000 0.208 440 L C 1.913 178.738 176.870 -0.076 0.000 1.095 440 L CA 1.137 55.911 54.840 -0.109 0.000 0.770 440 L CB -0.269 41.729 42.059 -0.102 0.000 0.914 440 L HN 0.237 nan 8.230 nan 0.000 0.439 441 R N -0.510 119.947 120.500 -0.072 0.000 2.978 441 R HA 0.035 4.376 4.340 0.002 0.000 0.298 441 R C 0.945 177.218 176.300 -0.045 0.000 1.296 441 R CA -0.069 55.999 56.100 -0.054 0.000 1.181 441 R CB 0.253 30.518 30.300 -0.057 0.000 1.348 441 R HN 0.031 nan 8.270 nan 0.000 0.585 442 K N -1.029 119.348 120.400 -0.039 0.000 2.431 442 K HA 0.154 4.475 4.320 0.002 0.000 0.213 442 K C 1.070 177.693 176.600 0.038 0.000 1.258 442 K CA 0.805 57.069 56.287 -0.038 0.000 0.845 442 K CB 0.259 32.706 32.500 -0.089 0.000 1.498 442 K HN 0.197 nan 8.250 nan 0.000 0.451 443 H N -1.317 117.712 119.070 -0.069 0.000 2.695 443 H HA 0.363 4.920 4.556 0.002 0.000 0.267 443 H C 0.268 175.561 175.328 -0.059 0.000 0.973 443 H CA 0.067 56.079 56.048 -0.059 0.000 1.223 443 H CB 1.124 30.851 29.762 -0.058 0.000 1.442 443 H HN 0.233 nan 8.280 nan 0.000 0.478 444 G N -0.285 108.535 108.800 0.033 0.000 2.597 444 G HA2 0.428 4.389 3.960 0.002 0.000 0.317 444 G HA3 0.428 4.389 3.960 0.002 0.000 0.317 444 G C -1.038 173.836 174.900 -0.044 0.000 1.230 444 G CA -0.348 44.731 45.100 -0.036 0.000 0.996 444 G HN 0.184 nan 8.290 nan 0.000 0.490 445 S N -1.722 113.946 115.700 -0.054 0.000 2.740 445 S HA 0.703 5.174 4.470 0.002 0.000 0.300 445 S C 0.320 174.890 174.600 -0.052 0.000 1.147 445 S CA 0.261 58.433 58.200 -0.047 0.000 0.871 445 S CB 1.774 64.952 63.200 -0.037 0.000 1.173 445 S HN 1.115 nan 8.310 nan 0.000 0.510 446 K N -0.334 120.043 120.400 -0.039 0.000 2.308 446 K HA -0.144 4.177 4.320 0.002 0.000 0.422 446 K C 0.626 177.204 176.600 -0.036 0.000 0.416 446 K CA 2.061 58.333 56.287 -0.026 0.000 1.859 446 K CB -2.064 30.420 32.500 -0.027 0.000 0.669 446 K HN 0.907 nan 8.250 nan 0.000 0.393 447 T N 0.234 114.756 114.554 -0.054 0.000 8.104 447 T HA -0.231 4.120 4.350 0.002 0.000 0.398 447 T C 0.352 175.016 174.700 -0.059 0.000 1.385 447 T CA 1.792 63.856 62.100 -0.061 0.000 2.459 447 T CB -1.109 67.724 68.868 -0.058 0.000 2.970 447 T HN 0.385 nan 8.240 nan 0.000 1.308 448 I N 1.141 121.683 120.570 -0.048 0.000 3.555 448 I HA 0.433 4.604 4.170 0.002 0.000 0.343 448 I C 0.868 176.952 176.117 -0.054 0.000 1.426 448 I CA -0.438 60.834 61.300 -0.048 0.000 1.157 448 I CB -0.098 37.880 38.000 -0.038 0.000 1.526 448 I HN 0.296 nan 8.210 nan 0.000 0.461 449 A N 1.177 123.959 122.820 -0.065 0.000 2.302 449 A HA 0.556 4.877 4.320 0.002 0.000 0.285 449 A C 0.349 177.891 177.584 -0.070 0.000 1.105 449 A CA -0.195 51.794 52.037 -0.080 0.000 0.816 449 A CB 0.670 19.627 19.000 -0.072 0.000 1.067 449 A HN 0.347 nan 8.150 nan 0.000 0.489 450 T N 0.646 115.157 114.554 -0.072 0.000 2.794 450 T HA 0.525 4.876 4.350 0.002 0.000 0.280 450 T C -0.740 173.964 174.700 0.007 0.000 0.987 450 T CA -0.493 61.563 62.100 -0.074 0.000 0.993 450 T CB 0.506 69.303 68.868 -0.117 0.000 0.939 450 T HN 0.529 nan 8.240 nan 0.000 0.449 451 V N 5.720 125.600 119.914 -0.057 0.000 2.370 451 V HA 0.389 4.511 4.120 0.002 0.000 0.279 451 V C -0.635 175.454 176.094 -0.008 0.000 1.029 451 V CA -0.918 61.428 62.300 0.077 0.000 0.870 451 V CB 0.736 32.611 31.823 0.088 0.000 0.984 451 V HN 0.915 nan 8.190 nan 0.000 0.451 452 W N 3.166 124.568 121.300 0.170 0.000 2.367 452 W HA 0.392 5.053 4.660 0.002 0.000 0.329 452 W C 0.234 176.861 176.519 0.180 0.000 1.066 452 W CA -0.688 56.764 57.345 0.178 0.000 1.435 452 W CB 0.377 29.949 29.460 0.188 0.000 1.296 452 W HN 0.511 nan 8.180 nan 0.000 0.401 453 D N 4.068 124.648 120.400 0.299 0.000 2.380 453 D HA 0.194 4.835 4.640 0.002 0.000 0.230 453 D C -0.563 175.867 176.300 0.217 0.000 1.154 453 D CA -0.179 53.975 54.000 0.257 0.000 0.859 453 D CB 0.505 41.453 40.800 0.247 0.000 1.045 453 D HN 0.263 nan 8.370 nan 0.000 0.495 454 L N 4.728 126.083 121.223 0.221 0.000 2.281 454 L HA 0.379 4.720 4.340 0.002 0.000 0.285 454 L C 0.291 177.188 176.870 0.044 0.000 1.074 454 L CA -0.523 54.402 54.840 0.142 0.000 0.817 454 L CB 0.830 42.999 42.059 0.183 0.000 1.168 454 L HN 0.282 nan 8.230 nan 0.000 0.434 455 I N 2.953 123.480 120.570 -0.071 0.000 2.362 455 I HA 0.197 4.368 4.170 0.002 0.000 0.289 455 I C -0.347 175.752 176.117 -0.030 0.000 0.994 455 I CA -0.497 60.727 61.300 -0.127 0.000 1.158 455 I CB 1.771 39.498 38.000 -0.455 0.000 1.315 455 I HN 0.519 nan 8.210 nan 0.000 0.451 456 D N 5.989 126.407 120.400 0.031 0.000 2.393 456 D HA 0.050 4.692 4.640 0.002 0.000 0.232 456 D C -0.439 175.899 176.300 0.064 0.000 1.192 456 D CA 0.008 54.068 54.000 0.101 0.000 0.882 456 D CB 1.275 42.091 40.800 0.027 0.000 1.038 456 D HN 0.408 nan 8.370 nan 0.000 0.499 457 D N 1.952 122.467 120.400 0.191 0.000 2.422 457 D HA 0.228 4.870 4.640 0.002 0.000 0.227 457 D C -0.208 176.135 176.300 0.071 0.000 1.190 457 D CA -0.580 53.510 54.000 0.149 0.000 0.905 457 D CB 0.496 41.483 40.800 0.311 0.000 1.034 457 D HN 0.286 nan 8.370 nan 0.000 0.507 458 A N 3.393 126.143 122.820 -0.117 0.000 2.749 458 A HA 0.545 4.866 4.320 0.002 0.000 0.299 458 A C 0.887 178.343 177.584 -0.212 0.000 1.105 458 A CA -0.331 51.649 52.037 -0.095 0.000 0.987 458 A CB 0.142 19.068 19.000 -0.124 0.000 1.180 458 A HN 0.480 nan 8.150 nan 0.000 0.528 459 G N -0.448 108.038 108.800 -0.523 0.000 2.527 459 G HA2 0.441 4.402 3.960 0.002 0.000 0.248 459 G HA3 0.441 4.402 3.960 0.002 0.000 0.248 459 G C -0.212 174.426 174.900 -0.437 0.000 1.231 459 G CA -0.123 44.497 45.100 -0.801 0.000 0.838 459 G HN 0.309 nan 8.290 nan 0.000 0.570 460 V N 2.426 122.295 119.914 -0.075 0.000 2.406 460 V HA 0.185 4.306 4.120 0.002 0.000 0.272 460 V C 0.610 176.877 176.094 0.289 0.000 1.043 460 V CA -0.639 61.733 62.300 0.120 0.000 0.915 460 V CB 0.954 32.839 31.823 0.104 0.000 0.988 460 V HN 0.680 nan 8.190 nan 0.000 0.466 461 K N 6.392 126.965 120.400 0.288 0.000 2.319 461 K HA 0.265 4.586 4.320 0.002 0.000 0.265 461 K C -2.206 174.463 176.600 0.114 0.000 1.000 461 K CA -1.109 55.308 56.287 0.216 0.000 0.943 461 K CB 0.422 33.006 32.500 0.141 0.000 0.950 461 K HN 0.475 nan 8.250 nan 0.000 0.485 462 P HA 0.049 nan 4.420 nan 0.000 0.274 462 P C -0.388 176.927 177.300 0.025 0.000 1.231 462 P CA -0.178 62.945 63.100 0.038 0.000 0.790 462 P CB 0.996 32.705 31.700 0.015 0.000 0.951 463 K N 0.525 120.936 120.400 0.018 0.000 1.985 463 K HA -0.040 4.281 4.320 0.002 0.000 0.210 463 K C 1.414 178.018 176.600 0.006 0.000 1.047 463 K CA 1.280 57.574 56.287 0.012 0.000 0.932 463 K CB -0.448 32.056 32.500 0.006 0.000 0.716 463 K HN 0.446 nan 8.250 nan 0.000 0.439 464 S N -0.739 114.963 115.700 0.002 0.000 2.603 464 S HA 0.288 4.759 4.470 0.002 0.000 0.268 464 S C 0.633 175.229 174.600 -0.007 0.000 1.317 464 S CA -0.193 58.006 58.200 -0.003 0.000 1.012 464 S CB 1.525 64.722 63.200 -0.005 0.000 0.926 464 S HN 0.291 nan 8.310 nan 0.000 0.539 465 A N 3.028 125.843 122.820 -0.009 0.000 2.238 465 A HA 0.236 4.557 4.320 0.002 0.000 0.210 465 A C 1.407 178.980 177.584 -0.018 0.000 1.179 465 A CA -0.013 52.015 52.037 -0.014 0.000 0.827 465 A CB -0.305 18.689 19.000 -0.012 0.000 0.856 465 A HN 0.809 nan 8.150 nan 0.000 0.488 466 N N 0.643 119.334 118.700 -0.015 0.000 2.370 466 N HA 0.010 4.751 4.740 0.002 0.000 0.198 466 N C -0.451 175.047 175.510 -0.019 0.000 1.156 466 N CA 0.409 53.448 53.050 -0.017 0.000 0.839 466 N CB 0.209 38.688 38.487 -0.013 0.000 0.989 466 N HN 0.235 nan 8.380 nan 0.000 0.468 467 T N 0.541 115.082 114.554 -0.021 0.000 2.771 467 T HA 0.126 4.477 4.350 0.002 0.000 0.291 467 T C 1.089 175.768 174.700 -0.034 0.000 0.954 467 T CA -0.354 61.733 62.100 -0.023 0.000 1.045 467 T CB 1.897 70.755 68.868 -0.017 0.000 0.917 467 T HN -0.028 nan 8.240 nan 0.000 0.484 468 K N 2.733 123.113 120.400 -0.034 0.000 2.665 468 K HA 0.090 4.411 4.320 0.002 0.000 0.214 468 K C 0.052 176.621 176.600 -0.052 0.000 1.032 468 K CA 0.230 56.491 56.287 -0.043 0.000 1.198 468 K CB -0.002 32.476 32.500 -0.036 0.000 0.941 468 K HN 0.428 nan 8.250 nan 0.000 0.491 469 K N 0.047 120.414 120.400 -0.055 0.000 2.267 469 K HA 0.141 4.463 4.320 0.002 0.000 0.246 469 K C 0.146 176.674 176.600 -0.119 0.000 0.954 469 K CA -0.657 55.591 56.287 -0.065 0.000 0.824 469 K CB 1.930 34.413 32.500 -0.029 0.000 1.167 469 K HN -0.139 nan 8.250 nan 0.000 0.431 470 K N 0.693 120.978 120.400 -0.192 0.000 2.098 470 K HA 0.009 4.330 4.320 0.002 0.000 0.203 470 K C -0.366 175.908 176.600 -0.544 0.000 1.051 470 K CA 1.253 57.296 56.287 -0.407 0.000 0.957 470 K CB 0.264 32.442 32.500 -0.535 0.000 0.738 470 K HN 0.436 nan 8.250 nan 0.000 0.447 471 Y N -1.174 119.111 120.300 -0.025 0.000 2.545 471 Y HA 0.264 4.815 4.550 0.002 0.000 0.348 471 Y C 0.520 176.416 175.900 -0.007 0.000 1.002 471 Y CA -1.192 56.902 58.100 -0.011 0.000 1.039 471 Y CB 2.253 40.702 38.460 -0.018 0.000 1.271 471 Y HN -0.372 nan 8.280 nan 0.000 0.467 472 V N 0.244 120.279 119.914 0.202 0.000 3.307 472 V HA 0.028 4.149 4.120 0.002 0.000 0.253 472 V C -0.614 175.565 176.094 0.142 0.000 1.149 472 V CA 0.869 63.242 62.300 0.122 0.000 1.112 472 V CB -0.306 31.571 31.823 0.091 0.000 0.777 472 V HN 0.818 nan 8.190 nan 0.000 0.464 473 H N -0.865 118.221 119.070 0.027 0.000 2.894 473 H HA 0.648 5.205 4.556 0.002 0.000 0.367 473 H C -1.619 173.647 175.328 -0.104 0.000 1.144 473 H CA -0.733 55.284 56.048 -0.051 0.000 1.180 473 H CB 1.475 31.193 29.762 -0.073 0.000 1.758 473 H HN -0.031 nan 8.280 nan 0.000 0.541 474 L N 4.555 125.295 121.223 -0.805 0.000 2.346 474 L HA 0.344 4.685 4.340 0.002 0.000 0.276 474 L C -0.057 176.301 176.870 -0.854 0.000 1.006 474 L CA -0.869 53.589 54.840 -0.637 0.000 0.817 474 L CB 1.467 43.294 42.059 -0.386 0.000 1.272 474 L HN 0.840 nan 8.230 nan 0.000 0.421 475 N N 1.499 119.893 118.700 -0.511 0.000 2.408 475 N HA 0.019 4.760 4.740 0.002 0.000 0.260 475 N C 0.651 175.922 175.510 -0.398 0.000 1.242 475 N CA -0.272 52.553 53.050 -0.376 0.000 0.959 475 N CB 0.577 38.954 38.487 -0.184 0.000 1.201 475 N HN 0.430 nan 8.380 nan 0.000 0.511 476 Y N -0.084 120.107 120.300 -0.181 0.000 2.181 476 Y HA -0.030 4.522 4.550 0.002 0.000 0.288 476 Y C 2.400 178.052 175.900 -0.414 0.000 1.146 476 Y CA 1.062 58.983 58.100 -0.300 0.000 1.164 476 Y CB -0.308 38.090 38.460 -0.104 0.000 0.982 476 Y HN 0.365 nan 8.280 nan 0.000 0.515 477 L N -0.875 120.334 121.223 -0.023 0.000 2.265 477 L HA -0.206 4.135 4.340 0.002 0.000 0.215 477 L C 2.214 179.072 176.870 -0.019 0.000 1.117 477 L CA 0.711 55.559 54.840 0.014 0.000 0.782 477 L CB -0.503 41.581 42.059 0.042 0.000 0.914 477 L HN 0.289 nan 8.230 nan 0.000 0.441 478 L N -0.252 120.927 121.223 -0.073 0.000 2.095 478 L HA -0.099 4.242 4.340 0.002 0.000 0.204 478 L C 2.502 179.364 176.870 -0.014 0.000 1.080 478 L CA 1.620 56.448 54.840 -0.020 0.000 0.759 478 L CB -0.434 41.590 42.059 -0.058 0.000 0.914 478 L HN 0.026 nan 8.230 nan 0.000 0.439 479 K N -0.980 119.354 120.400 -0.110 0.000 2.032 479 K HA -0.223 4.098 4.320 0.002 0.000 0.209 479 K C 2.046 178.669 176.600 0.038 0.000 1.048 479 K CA 2.134 58.376 56.287 -0.075 0.000 0.927 479 K CB -0.470 31.936 32.500 -0.157 0.000 0.712 479 K HN 0.584 nan 8.250 nan 0.000 0.441 480 H N -0.892 118.164 119.070 -0.022 0.000 2.319 480 H HA -0.102 4.455 4.556 0.002 0.000 0.299 480 H C 2.307 177.594 175.328 -0.068 0.000 1.092 480 H CA 0.648 56.669 56.048 -0.044 0.000 1.302 480 H CB -0.135 29.618 29.762 -0.015 0.000 1.373 480 H HN 0.369 nan 8.280 nan 0.000 0.497 481 G N 0.820 109.666 108.800 0.076 0.000 2.442 481 G HA2 -0.222 3.739 3.960 0.002 0.000 0.219 481 G HA3 -0.222 3.739 3.960 0.002 0.000 0.219 481 G C 1.664 176.538 174.900 -0.044 0.000 1.141 481 G CA 0.919 45.999 45.100 -0.033 0.000 0.763 481 G HN 0.297 nan 8.290 nan 0.000 0.554 482 I N 0.745 121.336 120.570 0.034 0.000 2.252 482 I HA -0.099 4.072 4.170 0.002 0.000 0.245 482 I C 2.170 178.260 176.117 -0.047 0.000 1.102 482 I CA 0.978 62.311 61.300 0.056 0.000 1.385 482 I CB -0.204 37.855 38.000 0.098 0.000 1.064 482 I HN 0.041 nan 8.210 nan 0.000 0.414 483 D N 0.821 121.187 120.400 -0.056 0.000 2.144 483 D HA -0.170 4.471 4.640 0.002 0.000 0.199 483 D C 2.297 178.452 176.300 -0.242 0.000 0.984 483 D CA 1.180 55.114 54.000 -0.112 0.000 0.834 483 D CB -0.156 40.601 40.800 -0.072 0.000 0.955 483 D HN 0.218 nan 8.370 nan 0.000 0.465 484 R N -0.009 120.309 120.500 -0.302 0.000 2.092 484 R HA 0.035 4.376 4.340 0.002 0.000 0.231 484 R C 2.485 178.156 176.300 -1.048 0.000 1.119 484 R CA 0.534 56.266 56.100 -0.613 0.000 0.970 484 R CB -0.123 29.895 30.300 -0.471 0.000 0.864 484 R HN 0.190 nan 8.270 nan 0.000 0.440 485 I N 0.035 120.252 120.570 -0.589 0.000 2.252 485 I HA -0.264 3.908 4.170 0.002 0.000 0.245 485 I C 2.366 178.235 176.117 -0.413 0.000 1.102 485 I CA 1.048 62.088 61.300 -0.433 0.000 1.385 485 I CB -0.125 37.871 38.000 -0.007 0.000 1.064 485 I HN 0.171 nan 8.210 nan 0.000 0.414 486 Q N 1.139 120.770 119.800 -0.282 0.000 2.167 486 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 486 Q C 2.105 177.937 176.000 -0.281 0.000 0.970 486 Q CA 1.590 57.271 55.803 -0.204 0.000 0.855 486 Q CB -0.188 28.471 28.738 -0.132 0.000 0.911 486 Q HN 0.215 nan 8.270 nan 0.000 0.438 487 R N -1.168 119.088 120.500 -0.408 0.000 2.090 487 R HA -0.087 4.254 4.340 0.002 0.000 0.228 487 R C 1.623 177.631 176.300 -0.488 0.000 1.110 487 R CA 1.347 57.198 56.100 -0.415 0.000 0.973 487 R CB -0.560 29.480 30.300 -0.434 0.000 0.869 487 R HN 0.312 nan 8.270 nan 0.000 0.440 488 Y N 0.001 119.958 120.300 -0.573 0.000 2.224 488 Y HA 0.032 4.583 4.550 0.002 0.000 0.289 488 Y C 2.304 177.853 175.900 -0.585 0.000 1.146 488 Y CA 0.695 58.336 58.100 -0.764 0.000 1.182 488 Y CB -1.109 36.816 38.460 -0.893 0.000 0.983 488 Y HN 0.199 nan 8.280 nan 0.000 0.524 489 A N 0.226 122.850 122.820 -0.328 0.000 1.873 489 A HA -0.161 4.160 4.320 0.002 0.000 0.215 489 A C 2.007 179.553 177.584 -0.064 0.000 1.186 489 A CA 1.879 53.879 52.037 -0.063 0.000 0.616 489 A CB -0.754 18.256 19.000 0.016 0.000 0.823 489 A HN 0.325 nan 8.150 nan 0.000 0.442 490 D N -0.327 119.996 120.400 -0.129 0.000 2.104 490 D HA -0.130 4.511 4.640 0.002 0.000 0.194 490 D C 1.594 177.834 176.300 -0.101 0.000 0.994 490 D CA 1.546 55.485 54.000 -0.102 0.000 0.830 490 D CB -0.376 40.351 40.800 -0.122 0.000 0.959 490 D HN 0.464 nan 8.370 nan 0.000 0.452 491 E N 0.451 120.526 120.200 -0.208 0.000 2.511 491 E HA -0.012 4.340 4.350 0.002 0.000 0.196 491 E C -0.286 176.359 176.600 0.074 0.000 1.066 491 E CA 0.035 56.335 56.400 -0.167 0.000 0.871 491 E CB -0.248 29.079 29.700 -0.621 0.000 0.863 491 E HN 0.192 nan 8.360 nan 0.000 0.520 492 K N -0.018 120.404 120.400 0.037 0.000 3.451 492 K HA -0.240 4.081 4.320 0.002 0.000 0.273 492 K C -0.549 176.184 176.600 0.222 0.000 0.944 492 K CA 0.384 56.724 56.287 0.090 0.000 0.734 492 K CB -2.262 30.264 32.500 0.043 0.000 1.437 492 K HN 0.240 nan 8.250 nan 0.000 0.454 493 F N 0.604 120.521 119.950 -0.056 0.000 2.362 493 F HA 0.122 4.650 4.527 0.002 0.000 0.311 493 F C 1.542 177.256 175.800 -0.143 0.000 1.161 493 F CA -1.259 56.690 58.000 -0.085 0.000 1.085 493 F CB 0.554 39.511 39.000 -0.071 0.000 1.311 493 F HN 0.086 nan 8.300 nan 0.000 0.524 494 N N 1.848 120.558 118.700 0.016 0.000 2.868 494 N HA 0.071 4.812 4.740 0.002 0.000 0.252 494 N C -1.528 174.110 175.510 0.214 0.000 1.130 494 N CA -0.191 52.850 53.050 -0.016 0.000 1.026 494 N CB -0.621 37.920 38.487 0.089 0.000 1.335 494 N HN 0.452 nan 8.380 nan 0.000 0.516 495 Y N 0.626 120.966 120.300 0.068 0.000 2.524 495 Y HA 0.807 5.358 4.550 0.002 0.000 0.344 495 Y C -1.043 174.989 175.900 0.220 0.000 1.012 495 Y CA -1.273 56.877 58.100 0.084 0.000 1.068 495 Y CB 0.829 39.276 38.460 -0.021 0.000 1.249 495 Y HN -0.066 nan 8.280 nan 0.000 0.468 496 V N 4.188 124.117 119.914 0.025 0.000 2.962 496 V HA 0.541 4.662 4.120 0.002 0.000 0.313 496 V C -0.492 175.672 176.094 0.117 0.000 1.099 496 V CA -1.155 61.102 62.300 -0.071 0.000 0.971 496 V CB 2.086 33.771 31.823 -0.229 0.000 1.028 496 V HN 0.919 nan 8.190 nan 0.000 0.430 497 M N 2.903 122.611 119.600 0.180 0.000 2.465 497 M HA 0.631 5.112 4.480 0.002 0.000 0.316 497 M C -0.984 175.493 176.300 0.296 0.000 1.121 497 M CA -0.551 54.934 55.300 0.308 0.000 0.934 497 M CB 2.410 35.252 32.600 0.404 0.000 1.692 497 M HN 0.510 nan 8.290 nan 0.000 0.444 498 K N 1.064 121.667 120.400 0.339 0.000 2.469 498 K HA 0.674 4.995 4.320 0.002 0.000 0.254 498 K C -1.271 175.539 176.600 0.350 0.000 0.939 498 K CA -0.852 55.618 56.287 0.306 0.000 0.812 498 K CB 2.770 35.447 32.500 0.295 0.000 1.301 498 K HN 0.529 nan 8.250 nan 0.000 0.433 499 T N 1.142 115.854 114.554 0.263 0.000 2.856 499 T HA 0.568 4.920 4.350 0.002 0.000 0.283 499 T C -0.998 173.815 174.700 0.188 0.000 1.008 499 T CA -0.657 61.585 62.100 0.235 0.000 0.997 499 T CB 1.506 70.454 68.868 0.134 0.000 0.992 499 T HN 0.223 nan 8.240 nan 0.000 0.454 500 V N 3.399 123.404 119.914 0.151 0.000 2.817 500 V HA 0.363 4.484 4.120 0.002 0.000 0.303 500 V C -0.734 175.367 176.094 0.013 0.000 1.151 500 V CA -1.226 61.144 62.300 0.117 0.000 0.929 500 V CB 2.315 34.254 31.823 0.193 0.000 1.030 500 V HN 0.811 nan 8.190 nan 0.000 0.427 501 N N 2.512 121.224 118.700 0.020 0.000 2.520 501 N HA 0.208 4.949 4.740 0.002 0.000 0.273 501 N C 0.815 176.249 175.510 -0.127 0.000 1.155 501 N CA -0.379 52.645 53.050 -0.044 0.000 0.967 501 N CB 2.166 40.652 38.487 -0.001 0.000 1.092 501 N HN 0.676 nan 8.380 nan 0.000 0.457 502 L N 3.119 124.168 121.223 -0.291 0.000 2.083 502 L HA 0.025 4.366 4.340 0.002 0.000 0.209 502 L C 0.663 177.440 176.870 -0.154 0.000 1.083 502 L CA 1.636 56.244 54.840 -0.386 0.000 0.752 502 L CB -0.055 41.585 42.059 -0.699 0.000 0.899 502 L HN 0.468 nan 8.230 nan 0.000 0.433 503 L N 0.000 121.149 121.223 -0.124 0.000 2.949 503 L HA 0.000 4.341 4.340 0.002 0.000 0.249 503 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 503 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 503 L HN 0.000 nan 8.230 nan 0.000 0.502