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 3hw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGXGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.709 177.584 0.209 0.000 1.274 1 A CA 0.000 52.179 52.037 0.237 0.000 0.836 1 A CB 0.000 19.178 19.000 0.298 0.000 0.831 2 E N 1.914 122.203 120.200 0.148 0.000 2.159 2 E HA 0.333 4.696 4.350 0.023 0.000 0.272 2 E C 0.844 177.524 176.600 0.135 0.000 1.138 2 E CA 0.116 56.597 56.400 0.135 0.000 0.915 2 E CB 0.067 29.822 29.700 0.091 0.000 1.028 2 E HN 0.596 nan 8.360 nan 0.000 0.423 3 I N 2.441 123.111 120.570 0.167 0.000 3.708 3 I HA 0.240 4.424 4.170 0.023 0.000 0.302 3 I C -0.129 176.111 176.117 0.206 0.000 1.255 3 I CA -0.252 61.147 61.300 0.164 0.000 1.362 3 I CB 0.346 38.446 38.000 0.167 0.000 1.100 3 I HN 0.317 nan 8.210 nan 0.000 0.434 4 Y N 2.009 122.343 120.300 0.057 0.000 2.396 4 Y HA 0.569 5.134 4.550 0.025 0.000 0.332 4 Y C -1.348 174.578 175.900 0.043 0.000 1.034 4 Y CA -1.208 56.916 58.100 0.041 0.000 1.057 4 Y CB 1.443 39.921 38.460 0.030 0.000 1.220 4 Y HN 0.035 nan 8.280 nan 0.000 0.440 5 N N 4.993 123.425 118.700 -0.446 0.000 2.751 5 N HA 0.248 5.001 4.740 0.023 0.000 0.234 5 N C -2.101 173.164 175.510 -0.410 0.000 1.403 5 N CA -0.371 52.499 53.050 -0.300 0.000 0.747 5 N CB 0.414 38.835 38.487 -0.110 0.000 1.326 5 N HN 0.458 nan 8.380 nan 0.000 0.532 6 K N 1.147 121.207 120.400 -0.568 0.000 2.482 6 K HA 0.318 4.652 4.320 0.023 0.000 0.251 6 K C -0.894 175.644 176.600 -0.104 0.000 0.936 6 K CA -0.446 55.635 56.287 -0.343 0.000 0.791 6 K CB 1.559 33.797 32.500 -0.436 0.000 1.213 6 K HN 0.310 nan 8.250 nan 0.000 0.428 7 D N 1.702 122.077 120.400 -0.042 0.000 2.705 7 D HA -0.182 4.471 4.640 0.023 0.000 0.240 7 D C 0.822 177.144 176.300 0.037 0.000 1.137 7 D CA 1.745 55.754 54.000 0.014 0.000 0.677 7 D CB -0.931 39.893 40.800 0.040 0.000 1.049 7 D HN 1.040 nan 8.370 nan 0.000 0.427 8 G N -0.087 108.729 108.800 0.026 0.000 2.245 8 G HA2 -0.387 3.586 3.960 0.023 0.000 0.264 8 G HA3 -0.387 3.586 3.960 0.023 0.000 0.264 8 G C 0.243 175.185 174.900 0.071 0.000 0.985 8 G CA 0.487 45.615 45.100 0.047 0.000 0.625 8 G HN 0.631 nan 8.290 nan 0.000 0.536 9 N N 0.796 119.551 118.700 0.090 0.000 2.444 9 N HA 0.536 5.290 4.740 0.023 0.000 0.262 9 N C -0.228 175.377 175.510 0.158 0.000 0.974 9 N CA -0.485 52.652 53.050 0.144 0.000 0.933 9 N CB 0.582 39.188 38.487 0.198 0.000 1.137 9 N HN 0.629 nan 8.380 nan 0.000 0.498 10 K N 1.291 121.781 120.400 0.149 0.000 2.292 10 K HA 0.622 4.956 4.320 0.023 0.000 0.257 10 K C -1.315 175.401 176.600 0.193 0.000 0.940 10 K CA -0.896 55.480 56.287 0.149 0.000 0.811 10 K CB 1.599 34.154 32.500 0.091 0.000 1.120 10 K HN 0.074 nan 8.250 nan 0.000 0.428 11 V N 2.436 122.489 119.914 0.232 0.000 2.448 11 V HA 0.231 4.365 4.120 0.023 0.000 0.295 11 V C -0.833 175.393 176.094 0.220 0.000 1.025 11 V CA -0.656 61.776 62.300 0.219 0.000 0.859 11 V CB 1.527 33.459 31.823 0.181 0.000 0.988 11 V HN 0.944 nan 8.190 nan 0.000 0.431 12 D N 4.664 125.212 120.400 0.247 0.000 2.461 12 D HA 0.279 4.932 4.640 0.023 0.000 0.240 12 D C -0.995 175.517 176.300 0.353 0.000 1.094 12 D CA -0.461 53.697 54.000 0.263 0.000 0.868 12 D CB 1.846 42.776 40.800 0.216 0.000 1.062 12 D HN 0.414 nan 8.370 nan 0.000 0.530 13 L N 6.218 127.632 121.223 0.319 0.000 2.278 13 L HA 0.285 4.639 4.340 0.023 0.000 0.287 13 L C -1.052 176.001 176.870 0.306 0.000 1.072 13 L CA -0.241 54.786 54.840 0.312 0.000 0.819 13 L CB 0.184 42.428 42.059 0.308 0.000 1.176 13 L HN 0.283 nan 8.230 nan 0.000 0.435 14 Y N 3.002 123.307 120.300 0.007 0.000 2.630 14 Y HA 1.023 5.594 4.550 0.035 0.000 0.337 14 Y C 0.033 175.546 175.900 -0.646 0.000 1.051 14 Y CA -0.840 56.990 58.100 -0.450 0.000 1.121 14 Y CB 1.647 39.938 38.460 -0.282 0.000 1.299 14 Y HN 0.723 nan 8.280 nan 0.000 0.498 15 G N 0.824 109.064 108.800 -0.933 0.000 2.355 15 G HA2 0.493 4.467 3.960 0.023 0.000 0.296 15 G HA3 0.493 4.467 3.960 0.023 0.000 0.296 15 G C -2.393 172.315 174.900 -0.321 0.000 1.507 15 G CA -1.233 43.583 45.100 -0.472 0.000 0.823 15 G HN 1.010 nan 8.290 nan 0.000 0.569 16 K N -1.034 119.365 120.400 -0.001 0.000 2.527 16 K HA 0.828 5.162 4.320 0.023 0.000 0.260 16 K C -0.873 175.779 176.600 0.086 0.000 0.937 16 K CA -0.889 55.432 56.287 0.057 0.000 0.826 16 K CB 2.536 35.040 32.500 0.007 0.000 1.359 16 K HN 1.358 nan 8.250 nan 0.000 0.434 17 A N 2.216 125.106 122.820 0.118 0.000 2.273 17 A HA 0.566 4.899 4.320 0.023 0.000 0.315 17 A C -0.932 176.618 177.584 -0.058 0.000 1.256 17 A CA -0.768 51.292 52.037 0.038 0.000 0.851 17 A CB 1.016 20.083 19.000 0.112 0.000 1.172 17 A HN 0.414 nan 8.150 nan 0.000 0.508 18 V N 2.703 122.462 119.914 -0.258 0.000 2.326 18 V HA 0.518 4.651 4.120 0.023 0.000 0.281 18 V C 0.849 176.814 176.094 -0.214 0.000 1.015 18 V CA -0.264 61.853 62.300 -0.304 0.000 0.823 18 V CB 1.521 32.932 31.823 -0.686 0.000 1.009 18 V HN 1.058 nan 8.190 nan 0.000 0.436 19 G N 4.991 113.729 108.800 -0.103 0.000 2.519 19 G HA2 0.490 4.464 3.960 0.023 0.000 0.306 19 G HA3 0.490 4.464 3.960 0.023 0.000 0.306 19 G C -0.848 174.012 174.900 -0.067 0.000 0.965 19 G CA -0.047 45.012 45.100 -0.068 0.000 1.291 19 G HN 0.503 nan 8.290 nan 0.000 0.450 20 L N 2.141 123.328 121.223 -0.060 0.000 2.346 20 L HA 0.786 5.140 4.340 0.023 0.000 0.274 20 L C -0.855 175.964 176.870 -0.084 0.000 1.007 20 L CA -1.156 53.645 54.840 -0.065 0.000 0.818 20 L CB 2.266 44.304 42.059 -0.035 0.000 1.284 20 L HN 0.565 nan 8.230 nan 0.000 0.424 21 H N 2.449 121.404 119.070 -0.191 0.000 2.856 21 H HA 0.543 5.112 4.556 0.022 0.000 0.355 21 H C -1.673 173.520 175.328 -0.225 0.000 1.079 21 H CA -0.423 55.448 56.048 -0.295 0.000 1.240 21 H CB 1.059 30.634 29.762 -0.312 0.000 1.701 21 H HN 0.460 nan 8.280 nan 0.000 0.527 22 Y N 3.896 123.884 120.300 -0.520 0.000 2.334 22 Y HA 0.344 4.909 4.550 0.025 0.000 0.328 22 Y C -0.658 174.988 175.900 -0.423 0.000 1.130 22 Y CA -1.036 56.915 58.100 -0.249 0.000 1.163 22 Y CB 0.640 39.061 38.460 -0.065 0.000 1.207 22 Y HN 0.484 nan 8.280 nan 0.000 0.471 23 F N 1.225 121.375 119.950 0.333 0.000 2.427 23 F HA 0.618 5.161 4.527 0.025 0.000 0.348 23 F C 0.195 176.102 175.800 0.178 0.000 1.125 23 F CA -0.261 57.886 58.000 0.245 0.000 0.989 23 F CB 1.676 40.815 39.000 0.230 0.000 1.165 23 F HN 0.304 nan 8.300 nan 0.000 0.442 24 S N 1.322 117.190 115.700 0.281 0.000 2.705 24 S HA 0.467 4.950 4.470 0.023 0.000 0.280 24 S C -1.127 173.563 174.600 0.149 0.000 1.174 24 S CA -1.266 57.043 58.200 0.182 0.000 0.823 24 S CB 1.884 65.154 63.200 0.116 0.000 1.162 24 S HN 0.382 nan 8.310 nan 0.000 0.487 25 K N 1.374 121.839 120.400 0.108 0.000 2.297 25 K HA 0.551 4.885 4.320 0.023 0.000 0.286 25 K C 0.559 177.201 176.600 0.069 0.000 1.053 25 K CA 0.351 56.691 56.287 0.087 0.000 0.940 25 K CB 0.549 33.092 32.500 0.071 0.000 1.019 25 K HN 0.951 nan 8.250 nan 0.000 0.475 29 E N 0.159 120.362 120.200 0.004 0.000 2.208 29 E HA -0.012 4.351 4.350 0.023 0.000 0.193 29 E C 1.615 178.204 176.600 -0.020 0.000 0.988 29 E CA 0.530 56.923 56.400 -0.013 0.000 0.828 29 E CB 0.052 29.740 29.700 -0.019 0.000 0.763 29 E HN 0.505 nan 8.360 nan 0.000 0.478 30 N N 0.550 119.245 118.700 -0.008 0.000 2.270 30 N HA -0.021 4.732 4.740 0.023 0.000 0.198 30 N C -0.158 175.355 175.510 0.004 0.000 1.117 30 N CA -0.016 53.030 53.050 -0.006 0.000 0.845 30 N CB 0.424 38.912 38.487 0.002 0.000 0.980 30 N HN 0.038 nan 8.380 nan 0.000 0.486 31 S N -1.007 114.694 115.700 0.001 0.000 2.745 31 S HA 0.115 4.599 4.470 0.023 0.000 0.292 31 S C 0.842 175.434 174.600 -0.014 0.000 1.127 31 S CA -0.729 57.474 58.200 0.005 0.000 1.007 31 S CB 0.591 63.798 63.200 0.012 0.000 1.165 31 S HN 0.240 nan 8.310 nan 0.000 0.544 32 Y N 0.697 120.885 120.300 -0.188 0.000 2.184 32 Y HA 0.243 4.808 4.550 0.025 0.000 0.290 32 Y C 2.011 177.744 175.900 -0.278 0.000 1.129 32 Y CA 1.864 59.800 58.100 -0.274 0.000 1.144 32 Y CB -0.779 37.405 38.460 -0.460 0.000 0.995 32 Y HN 0.752 nan 8.280 nan 0.000 0.513 33 G N -1.225 107.342 108.800 -0.389 0.000 2.833 33 G HA2 0.448 4.422 3.960 0.023 0.000 0.214 33 G HA3 0.448 4.422 3.960 0.023 0.000 0.214 33 G C 0.387 175.249 174.900 -0.064 0.000 1.075 33 G CA 0.360 45.240 45.100 -0.366 0.000 0.799 33 G HN 0.881 nan 8.290 nan 0.000 0.541 34 G N -0.362 108.427 108.800 -0.018 0.000 2.422 34 G HA2 -0.032 3.942 3.960 0.023 0.000 0.607 34 G HA3 -0.032 3.942 3.960 0.023 0.000 0.607 34 G C -1.383 173.604 174.900 0.144 0.000 1.270 34 G CA -0.186 44.968 45.100 0.090 0.000 0.992 34 G HN 0.603 nan 8.290 nan 0.000 0.499 35 N N 0.026 118.782 118.700 0.093 0.000 2.264 35 N HA 0.637 5.390 4.740 0.023 0.000 0.288 35 N C 0.146 175.587 175.510 -0.115 0.000 1.094 35 N CA 0.845 53.907 53.050 0.021 0.000 0.817 35 N CB 1.939 40.448 38.487 0.037 0.000 1.604 35 N HN 2.484 nan 8.380 nan 0.000 0.473 36 G N 1.956 110.532 108.800 -0.372 0.000 2.352 36 G HA2 -0.152 3.821 3.960 0.023 0.000 0.324 36 G HA3 -0.152 3.821 3.960 0.023 0.000 0.324 36 G C -1.422 172.945 174.900 -0.887 0.000 1.249 36 G CA -0.701 44.086 45.100 -0.521 0.000 1.053 36 G HN 0.672 nan 8.290 nan 0.000 0.492 37 D N 0.114 120.260 120.400 -0.423 0.000 2.390 37 D HA 0.571 5.224 4.640 0.023 0.000 0.249 37 D C 1.066 177.206 176.300 -0.266 0.000 1.144 37 D CA 0.059 53.917 54.000 -0.237 0.000 0.880 37 D CB 0.411 41.200 40.800 -0.019 0.000 1.182 37 D HN 0.312 nan 8.370 nan 0.000 0.451 38 M N 2.811 122.233 119.600 -0.297 0.000 3.002 38 M HA 0.104 4.598 4.480 0.023 0.000 0.398 38 M C -0.477 175.785 176.300 -0.062 0.000 1.366 38 M CA -0.366 54.769 55.300 -0.275 0.000 0.824 38 M CB 0.129 32.334 32.600 -0.658 0.000 1.414 38 M HN 0.249 nan 8.290 nan 0.000 0.501 39 T N 2.316 116.858 114.554 -0.021 0.000 2.888 39 T HA 0.295 4.659 4.350 0.023 0.000 0.301 39 T C -0.425 174.353 174.700 0.131 0.000 1.001 39 T CA 0.522 62.634 62.100 0.020 0.000 1.147 39 T CB 0.054 68.919 68.868 -0.004 0.000 0.931 39 T HN 0.419 nan 8.240 nan 0.000 0.541 40 Y N 0.032 120.340 120.300 0.013 0.000 2.615 40 Y HA 0.793 5.351 4.550 0.014 0.000 0.341 40 Y C -0.956 174.999 175.900 0.093 0.000 1.089 40 Y CA -1.871 56.260 58.100 0.050 0.000 1.049 40 Y CB 1.011 39.485 38.460 0.024 0.000 1.296 40 Y HN 0.723 nan 8.280 nan 0.000 0.470 41 A N 2.624 125.603 122.820 0.265 0.000 2.435 41 A HA 0.907 5.241 4.320 0.023 0.000 0.304 41 A C -1.208 176.607 177.584 0.385 0.000 1.064 41 A CA -1.168 50.998 52.037 0.214 0.000 0.727 41 A CB 1.704 20.805 19.000 0.168 0.000 1.284 41 A HN 0.690 nan 8.150 nan 0.000 0.415 42 R N 0.072 120.741 120.500 0.283 0.000 2.778 42 R HA 0.818 5.172 4.340 0.023 0.000 0.277 42 R C -1.822 174.595 176.300 0.194 0.000 0.977 42 R CA -0.766 55.481 56.100 0.244 0.000 0.950 42 R CB 1.782 32.178 30.300 0.160 0.000 1.165 42 R HN 0.679 nan 8.270 nan 0.000 0.474 43 L N -0.518 120.770 121.223 0.108 0.000 2.549 43 L HA 0.706 5.060 4.340 0.023 0.000 0.259 43 L C -0.931 175.732 176.870 -0.346 0.000 0.934 43 L CA 0.072 54.917 54.840 0.009 0.000 0.865 43 L CB 2.413 44.660 42.059 0.312 0.000 1.352 43 L HN 0.823 nan 8.230 nan 0.000 0.410 44 G N 2.157 110.662 108.800 -0.492 0.000 2.328 44 G HA2 0.495 4.469 3.960 0.023 0.000 0.295 44 G HA3 0.495 4.469 3.960 0.023 0.000 0.295 44 G C -2.000 172.606 174.900 -0.491 0.000 1.413 44 G CA -0.262 44.496 45.100 -0.570 0.000 0.817 44 G HN 0.841 nan 8.290 nan 0.000 0.546 45 F N -0.917 118.996 119.950 -0.061 0.000 2.546 45 F HA 0.904 5.438 4.527 0.012 0.000 0.320 45 F C -0.297 175.658 175.800 0.257 0.000 1.076 45 F CA -1.507 56.551 58.000 0.097 0.000 0.928 45 F CB 2.602 41.690 39.000 0.147 0.000 1.189 45 F HN 0.474 nan 8.300 nan 0.000 0.465 46 K N 2.330 123.031 120.400 0.500 0.000 2.621 46 K HA 0.547 4.881 4.320 0.023 0.000 0.233 46 K C -0.674 176.113 176.600 0.313 0.000 0.972 46 K CA -0.448 56.044 56.287 0.343 0.000 0.988 46 K CB 1.064 33.716 32.500 0.253 0.000 1.187 46 K HN 1.109 nan 8.250 nan 0.000 0.471 47 G N 2.216 111.221 108.800 0.341 0.000 2.434 47 G HA2 0.420 4.394 3.960 0.023 0.000 0.330 47 G HA3 0.420 4.394 3.960 0.023 0.000 0.330 47 G C -1.267 173.777 174.900 0.240 0.000 1.155 47 G CA -0.302 44.959 45.100 0.268 0.000 0.917 47 G HN 0.566 nan 8.290 nan 0.000 0.493 48 E N -0.647 119.674 120.200 0.201 0.000 2.321 48 E HA 0.463 4.826 4.350 0.023 0.000 0.281 48 E C -1.533 175.165 176.600 0.164 0.000 0.910 48 E CA -0.564 55.957 56.400 0.202 0.000 0.770 48 E CB 2.344 32.140 29.700 0.160 0.000 1.225 48 E HN 0.464 nan 8.360 nan 0.000 0.417 49 T N 2.784 117.437 114.554 0.164 0.000 2.848 49 T HA 0.269 4.633 4.350 0.023 0.000 0.285 49 T C -1.098 173.677 174.700 0.124 0.000 0.995 49 T CA -0.516 61.663 62.100 0.131 0.000 0.970 49 T CB 1.344 70.282 68.868 0.116 0.000 0.976 49 T HN 0.391 nan 8.240 nan 0.000 0.441 50 Q N 4.588 124.450 119.800 0.103 0.000 2.337 50 Q HA 0.306 4.660 4.340 0.023 0.000 0.255 50 Q C 0.867 176.920 176.000 0.089 0.000 0.997 50 Q CA -0.219 55.642 55.803 0.097 0.000 0.925 50 Q CB 1.110 29.896 28.738 0.079 0.000 1.212 50 Q HN 0.729 nan 8.270 nan 0.000 0.436 51 I N 1.913 122.541 120.570 0.097 0.000 2.277 51 I HA -0.203 3.980 4.170 0.023 0.000 0.243 51 I C 0.699 176.864 176.117 0.080 0.000 1.094 51 I CA 1.007 62.356 61.300 0.082 0.000 1.393 51 I CB 0.003 38.051 38.000 0.080 0.000 1.078 51 I HN 0.634 nan 8.210 nan 0.000 0.417 52 N N -2.177 116.581 118.700 0.098 0.000 3.506 52 N HA 0.201 4.955 4.740 0.023 0.000 0.331 52 N C 0.206 175.771 175.510 0.093 0.000 1.631 52 N CA -0.491 52.614 53.050 0.092 0.000 0.786 52 N CB 0.503 39.051 38.487 0.102 0.000 2.023 52 N HN -0.307 nan 8.380 nan 0.000 0.621 53 S N -1.105 114.644 115.700 0.082 0.000 2.453 53 S HA -0.008 4.476 4.470 0.023 0.000 0.231 53 S C 0.003 174.641 174.600 0.063 0.000 1.005 53 S CA 0.923 59.161 58.200 0.064 0.000 0.949 53 S CB -0.394 62.834 63.200 0.048 0.000 0.774 53 S HN 0.521 nan 8.310 nan 0.000 0.510 54 D N -0.167 120.290 120.400 0.095 0.000 2.470 54 D HA 0.214 4.868 4.640 0.023 0.000 0.238 54 D C 0.088 176.491 176.300 0.172 0.000 1.054 54 D CA 0.009 54.044 54.000 0.059 0.000 0.896 54 D CB 0.137 40.924 40.800 -0.021 0.000 1.118 54 D HN 0.228 nan 8.370 nan 0.000 0.497 55 L N 1.253 122.649 121.223 0.289 0.000 2.309 55 L HA 0.451 4.805 4.340 0.023 0.000 0.282 55 L C -0.839 176.159 176.870 0.214 0.000 1.036 55 L CA 0.200 55.247 54.840 0.345 0.000 0.806 55 L CB 1.883 44.121 42.059 0.298 0.000 1.220 55 L HN -0.238 nan 8.230 nan 0.000 0.429 56 T N 3.529 118.217 114.554 0.223 0.000 2.971 56 T HA 0.689 5.053 4.350 0.023 0.000 0.304 56 T C -0.242 174.606 174.700 0.246 0.000 1.038 56 T CA -0.494 61.730 62.100 0.207 0.000 1.007 56 T CB 1.523 70.509 68.868 0.197 0.000 1.055 56 T HN 0.852 nan 8.240 nan 0.000 0.451 57 G N 1.812 110.733 108.800 0.202 0.000 2.400 57 G HA2 0.732 4.705 3.960 0.023 0.000 0.333 57 G HA3 0.732 4.705 3.960 0.023 0.000 0.333 57 G C -1.351 173.693 174.900 0.240 0.000 1.143 57 G CA -0.765 44.428 45.100 0.155 0.000 0.914 57 G HN 0.745 nan 8.290 nan 0.000 0.480 58 Y N -1.148 119.230 120.300 0.129 0.000 2.655 58 Y HA 0.831 5.393 4.550 0.021 0.000 0.336 58 Y C -0.108 175.857 175.900 0.107 0.000 1.154 58 Y CA -1.535 56.638 58.100 0.122 0.000 1.055 58 Y CB 1.580 40.118 38.460 0.130 0.000 1.295 58 Y HN 0.939 nan 8.280 nan 0.000 0.465 59 G N 1.176 110.130 108.800 0.257 0.000 2.728 59 G HA2 0.463 4.437 3.960 0.023 0.000 0.294 59 G HA3 0.463 4.437 3.960 0.023 0.000 0.294 59 G C -2.545 172.364 174.900 0.015 0.000 1.398 59 G CA -0.834 44.316 45.100 0.083 0.000 1.183 59 G HN 0.780 nan 8.290 nan 0.000 0.578 60 Q N 0.799 120.342 119.800 -0.428 0.000 2.356 60 Q HA 0.627 4.980 4.340 0.023 0.000 0.270 60 Q C -1.790 173.883 176.000 -0.545 0.000 1.058 60 Q CA -1.026 54.479 55.803 -0.497 0.000 0.802 60 Q CB 2.691 31.092 28.738 -0.561 0.000 1.303 60 Q HN 0.596 nan 8.270 nan 0.000 0.444 61 W N 2.908 123.703 121.300 -0.842 0.000 2.915 61 W HA 0.532 5.152 4.660 -0.067 0.000 0.337 61 W C -1.629 174.623 176.519 -0.445 0.000 1.102 61 W CA -0.393 56.531 57.345 -0.702 0.000 1.224 61 W CB 1.639 30.500 29.460 -0.999 0.000 1.416 61 W HN 0.639 nan 8.180 nan 0.000 0.503 62 E N 4.174 123.733 120.200 -1.069 0.000 2.321 62 E HA 0.309 4.673 4.350 0.023 0.000 0.278 62 E C -2.303 173.657 176.600 -1.068 0.000 0.902 62 E CA -0.793 55.052 56.400 -0.925 0.000 0.758 62 E CB 2.122 31.626 29.700 -0.327 0.000 1.213 62 E HN 0.493 nan 8.360 nan 0.000 0.426 63 Y N 2.631 122.292 120.300 -1.065 0.000 2.499 63 Y HA 0.448 5.188 4.550 0.317 0.000 0.347 63 Y C -0.991 174.578 175.900 -0.551 0.000 0.987 63 Y CA -0.871 56.732 58.100 -0.828 0.000 1.044 63 Y CB 1.807 39.718 38.460 -0.914 0.000 1.245 63 Y HN 0.551 nan 8.280 nan 0.000 0.461 64 N N 3.526 121.793 118.700 -0.721 0.000 2.417 64 N HA 0.365 5.119 4.740 0.023 0.000 0.274 64 N C -2.077 173.225 175.510 -0.347 0.000 0.987 64 N CA -0.259 52.567 53.050 -0.373 0.000 0.912 64 N CB 0.403 38.682 38.487 -0.347 0.000 1.177 64 N HN 0.384 nan 8.380 nan 0.000 0.490 65 F N 1.576 121.630 119.950 0.174 0.000 2.427 65 F HA 0.381 4.783 4.527 -0.208 0.000 0.346 65 F C 0.478 176.366 175.800 0.147 0.000 1.120 65 F CA -0.779 57.337 58.000 0.193 0.000 1.033 65 F CB 1.522 40.634 39.000 0.187 0.000 1.126 65 F HN 0.177 nan 8.300 nan 0.000 0.462 66 Q N 2.157 122.109 119.800 0.255 0.000 2.296 66 Q HA 0.291 4.644 4.340 0.023 0.000 0.257 66 Q C 0.802 176.899 176.000 0.161 0.000 0.942 66 Q CA -0.107 55.802 55.803 0.177 0.000 0.939 66 Q CB 1.742 30.529 28.738 0.082 0.000 1.198 66 Q HN 0.980 nan 8.270 nan 0.000 0.429 67 G N 2.379 111.263 108.800 0.139 0.000 3.337 67 G HA2 -0.080 3.894 3.960 0.023 0.000 0.246 67 G HA3 -0.080 3.894 3.960 0.023 0.000 0.246 67 G C 0.575 175.505 174.900 0.049 0.000 1.131 67 G CA -0.244 44.908 45.100 0.087 0.000 0.773 67 G HN 0.564 nan 8.290 nan 0.000 0.544 68 N N 0.203 118.928 118.700 0.042 0.000 2.235 68 N HA 0.060 4.814 4.740 0.023 0.000 0.209 68 N C -0.309 175.207 175.510 0.010 0.000 1.122 68 N CA -0.385 52.671 53.050 0.010 0.000 0.845 68 N CB 0.089 38.563 38.487 -0.022 0.000 1.004 68 N HN 0.003 nan 8.380 nan 0.000 0.499 69 N N 0.390 119.106 118.700 0.027 0.000 2.477 69 N HA 0.206 4.960 4.740 0.023 0.000 0.284 69 N C 0.036 175.560 175.510 0.024 0.000 1.182 69 N CA -0.354 52.711 53.050 0.025 0.000 0.949 69 N CB 1.685 40.194 38.487 0.037 0.000 1.204 69 N HN 0.279 nan 8.380 nan 0.000 0.526 70 S N -0.729 114.982 115.700 0.019 0.000 2.655 70 S HA 0.246 4.730 4.470 0.023 0.000 0.265 70 S C 0.592 175.205 174.600 0.021 0.000 1.240 70 S CA -0.466 57.744 58.200 0.017 0.000 0.986 70 S CB 1.005 64.213 63.200 0.012 0.000 0.985 70 S HN 0.510 nan 8.310 nan 0.000 0.562 71 E N 0.008 120.218 120.200 0.017 0.000 2.465 71 E HA 0.168 4.532 4.350 0.023 0.000 0.191 71 E C 1.193 177.802 176.600 0.016 0.000 1.053 71 E CA 0.047 56.458 56.400 0.018 0.000 0.869 71 E CB -0.032 29.675 29.700 0.012 0.000 0.977 71 E HN 0.741 nan 8.360 nan 0.000 0.483 72 G N 0.824 109.632 108.800 0.015 0.000 3.286 72 G HA2 0.199 4.172 3.960 0.023 0.000 0.173 72 G HA3 0.199 4.172 3.960 0.023 0.000 0.173 72 G C 1.119 176.027 174.900 0.015 0.000 1.704 72 G CA 0.394 45.501 45.100 0.013 0.000 1.041 72 G HN 0.194 nan 8.290 nan 0.000 0.561 73 A N 0.259 123.087 122.820 0.012 0.000 1.930 73 A HA 0.081 4.414 4.320 0.023 0.000 0.215 73 A C 1.635 179.227 177.584 0.014 0.000 1.176 73 A CA 1.875 53.919 52.037 0.012 0.000 0.632 73 A CB -0.337 18.668 19.000 0.008 0.000 0.819 73 A HN 0.558 nan 8.150 nan 0.000 0.445 74 D N 0.008 120.417 120.400 0.014 0.000 2.538 74 D HA 0.351 5.004 4.640 0.023 0.000 0.234 74 D C 1.015 177.329 176.300 0.024 0.000 1.191 74 D CA 0.600 54.609 54.000 0.014 0.000 0.828 74 D CB 0.184 40.989 40.800 0.009 0.000 0.981 74 D HN 0.286 nan 8.370 nan 0.000 0.490 75 A N 0.306 123.144 122.820 0.031 0.000 2.119 75 A HA -0.098 4.236 4.320 0.023 0.000 0.216 75 A C 1.823 179.445 177.584 0.064 0.000 1.152 75 A CA 0.635 52.700 52.037 0.045 0.000 0.708 75 A CB 0.054 19.081 19.000 0.044 0.000 0.805 75 A HN 0.099 nan 8.150 nan 0.000 0.460 76 Q N 0.268 120.101 119.800 0.054 0.000 2.175 76 Q HA 0.105 4.458 4.340 0.023 0.000 0.225 76 Q C -0.630 175.393 176.000 0.038 0.000 0.837 76 Q CA 0.116 55.957 55.803 0.064 0.000 1.032 76 Q CB 0.237 29.011 28.738 0.061 0.000 1.137 76 Q HN 0.436 nan 8.270 nan 0.000 0.483 77 T N 0.437 115.007 114.554 0.027 0.000 2.738 77 T HA 0.345 4.709 4.350 0.023 0.000 0.293 77 T C 1.059 175.755 174.700 -0.007 0.000 0.913 77 T CA 0.743 62.846 62.100 0.004 0.000 1.103 77 T CB 0.696 69.564 68.868 0.000 0.000 0.880 77 T HN 0.538 nan 8.240 nan 0.000 0.526 78 G N 3.753 112.532 108.800 -0.035 0.000 2.141 78 G HA2 -0.237 3.736 3.960 0.023 0.000 0.242 78 G HA3 -0.237 3.736 3.960 0.023 0.000 0.242 78 G C -0.092 174.746 174.900 -0.103 0.000 0.982 78 G CA -0.725 44.333 45.100 -0.071 0.000 0.662 78 G HN 0.646 nan 8.290 nan 0.000 0.527 79 N N 1.581 120.238 118.700 -0.072 0.000 2.414 79 N HA 0.572 5.326 4.740 0.023 0.000 0.256 79 N C 0.193 175.541 175.510 -0.270 0.000 1.029 79 N CA -0.041 52.942 53.050 -0.112 0.000 0.948 79 N CB 1.178 39.726 38.487 0.102 0.000 1.102 79 N HN 0.694 nan 8.380 nan 0.000 0.496 80 K N -0.329 119.647 120.400 -0.707 0.000 2.578 80 K HA 0.431 4.765 4.320 0.023 0.000 0.287 80 K C -1.306 174.501 176.600 -1.321 0.000 1.010 80 K CA -0.659 55.168 56.287 -0.768 0.000 0.889 80 K CB 0.409 32.670 32.500 -0.399 0.000 1.514 80 K HN 0.185 nan 8.250 nan 0.000 0.424 81 T N 1.966 116.084 114.554 -0.726 0.000 2.780 81 T HA 0.306 4.670 4.350 0.023 0.000 0.294 81 T C 1.063 175.523 174.700 -0.400 0.000 0.949 81 T CA -0.426 61.385 62.100 -0.481 0.000 1.074 81 T CB 1.162 70.040 68.868 0.016 0.000 0.910 81 T HN 0.458 nan 8.240 nan 0.000 0.501 82 R N 2.008 122.243 120.500 -0.442 0.000 2.055 82 R HA 0.295 4.649 4.340 0.023 0.000 0.221 82 R C 0.164 176.284 176.300 -0.299 0.000 1.154 82 R CA 0.656 56.539 56.100 -0.362 0.000 0.975 82 R CB 0.114 30.210 30.300 -0.339 0.000 0.869 82 R HN 0.440 nan 8.270 nan 0.000 0.437 83 L N -0.309 120.761 121.223 -0.256 0.000 2.362 83 L HA 0.638 4.992 4.340 0.023 0.000 0.271 83 L C -1.153 175.703 176.870 -0.023 0.000 1.002 83 L CA -0.922 53.865 54.840 -0.089 0.000 0.818 83 L CB 2.329 44.406 42.059 0.030 0.000 1.298 83 L HN 0.076 nan 8.230 nan 0.000 0.420 84 A N 3.802 126.697 122.820 0.125 0.000 2.741 84 A HA 0.673 5.006 4.320 0.023 0.000 0.298 84 A C -1.171 176.513 177.584 0.167 0.000 1.153 84 A CA -0.342 51.777 52.037 0.137 0.000 0.816 84 A CB 0.277 19.396 19.000 0.198 0.000 1.396 84 A HN 0.592 nan 8.150 nan 0.000 0.407 85 F N -0.418 119.545 119.950 0.022 0.000 2.668 85 F HA 0.934 5.475 4.527 0.024 0.000 0.309 85 F C -0.398 175.430 175.800 0.047 0.000 1.117 85 F CA -0.881 57.119 58.000 -0.001 0.000 0.951 85 F CB 1.329 40.312 39.000 -0.029 0.000 1.323 85 F HN 0.842 nan 8.300 nan 0.000 0.451 86 A N 1.046 123.972 122.820 0.176 0.000 2.422 86 A HA 0.964 5.298 4.320 0.023 0.000 0.302 86 A C -0.636 176.917 177.584 -0.051 0.000 1.041 86 A CA -0.235 51.818 52.037 0.026 0.000 0.708 86 A CB 1.294 20.310 19.000 0.027 0.000 1.257 86 A HN 1.878 nan 8.150 nan 0.000 0.414 87 G N -0.111 108.412 108.800 -0.462 0.000 2.687 87 G HA2 0.630 4.604 3.960 0.023 0.000 0.291 87 G HA3 0.630 4.604 3.960 0.023 0.000 0.291 87 G C -1.829 172.645 174.900 -0.711 0.000 1.420 87 G CA -0.639 44.127 45.100 -0.556 0.000 0.796 87 G HN 0.780 nan 8.290 nan 0.000 0.485 88 L N 0.347 121.474 121.223 -0.161 0.000 2.385 88 L HA 0.556 4.910 4.340 0.023 0.000 0.273 88 L C -0.289 176.772 176.870 0.319 0.000 0.990 88 L CA -0.896 53.998 54.840 0.090 0.000 0.821 88 L CB 2.533 44.665 42.059 0.122 0.000 1.279 88 L HN 0.673 nan 8.230 nan 0.000 0.412 89 K N 1.864 122.499 120.400 0.392 0.000 2.292 89 K HA 0.469 4.803 4.320 0.023 0.000 0.257 89 K C -1.572 175.227 176.600 0.331 0.000 0.940 89 K CA -0.769 55.725 56.287 0.345 0.000 0.811 89 K CB 2.177 34.854 32.500 0.294 0.000 1.120 89 K HN 0.382 nan 8.250 nan 0.000 0.428 90 Y N 3.461 123.846 120.300 0.142 0.000 2.686 90 Y HA 0.367 4.930 4.550 0.022 0.000 0.331 90 Y C 0.551 176.510 175.900 0.098 0.000 0.996 90 Y CA -0.094 58.077 58.100 0.117 0.000 1.293 90 Y CB 0.159 38.693 38.460 0.123 0.000 1.092 90 Y HN 1.128 nan 8.280 nan 0.000 0.524 91 A N 3.333 126.088 122.820 -0.109 0.000 5.324 91 A HA -0.343 3.991 4.320 0.023 0.000 0.337 91 A C 0.732 178.260 177.584 -0.093 0.000 1.730 91 A CA 2.148 54.082 52.037 -0.171 0.000 0.711 91 A CB -1.484 17.299 19.000 -0.362 0.000 1.434 91 A HN 0.658 nan 8.150 nan 0.000 0.400 92 D N -0.281 120.061 120.400 -0.096 0.000 2.894 92 D HA 0.427 5.081 4.640 0.023 0.000 0.248 92 D C 0.903 177.252 176.300 0.082 0.000 1.291 92 D CA 0.696 54.691 54.000 -0.008 0.000 0.840 92 D CB 0.412 41.225 40.800 0.023 0.000 1.044 92 D HN 0.301 nan 8.370 nan 0.000 0.484 93 V N -0.855 119.110 119.914 0.085 0.000 2.911 93 V HA 0.469 4.603 4.120 0.023 0.000 0.237 93 V C 1.160 177.352 176.094 0.163 0.000 1.156 93 V CA 0.600 63.063 62.300 0.273 0.000 1.180 93 V CB 0.687 32.710 31.823 0.334 0.000 0.932 93 V HN 0.401 nan 8.190 nan 0.000 0.483 94 G N 0.319 109.168 108.800 0.082 0.000 2.361 94 G HA2 0.340 4.314 3.960 0.023 0.000 0.305 94 G HA3 0.340 4.314 3.960 0.023 0.000 0.305 94 G C -0.907 174.023 174.900 0.049 0.000 1.367 94 G CA -0.099 44.940 45.100 -0.103 0.000 0.951 94 G HN 0.662 nan 8.290 nan 0.000 0.615 95 S N -0.934 114.714 115.700 -0.086 0.000 2.473 95 S HA 0.802 5.286 4.470 0.023 0.000 0.307 95 S C -1.069 173.681 174.600 0.252 0.000 1.094 95 S CA -0.709 57.580 58.200 0.147 0.000 1.070 95 S CB 1.937 65.212 63.200 0.125 0.000 1.019 95 S HN 1.576 nan 8.310 nan 0.000 0.480 96 F N 2.642 122.734 119.950 0.237 0.000 2.507 96 F HA 0.663 5.205 4.527 0.025 0.000 0.325 96 F C -1.276 174.645 175.800 0.202 0.000 1.116 96 F CA -0.530 57.625 58.000 0.259 0.000 0.930 96 F CB 1.597 40.764 39.000 0.278 0.000 1.146 96 F HN 0.870 nan 8.300 nan 0.000 0.447 97 D N 3.574 123.666 120.400 -0.513 0.000 2.753 97 D HA 0.376 5.029 4.640 0.023 0.000 0.224 97 D C -2.051 174.009 176.300 -0.400 0.000 1.213 97 D CA -0.563 53.252 54.000 -0.309 0.000 0.833 97 D CB 1.805 42.637 40.800 0.053 0.000 1.607 97 D HN 0.441 nan 8.370 nan 0.000 0.463 98 Y N 0.649 120.801 120.300 -0.245 0.000 2.492 98 Y HA 0.704 5.269 4.550 0.026 0.000 0.346 98 Y C 0.244 176.168 175.900 0.041 0.000 0.997 98 Y CA 0.508 58.529 58.100 -0.132 0.000 1.025 98 Y CB 1.966 40.383 38.460 -0.072 0.000 1.263 98 Y HN 0.999 nan 8.280 nan 0.000 0.454 99 G N 3.986 112.300 108.800 -0.810 0.000 2.288 99 G HA2 0.011 3.985 3.960 0.023 0.000 0.227 99 G HA3 0.011 3.985 3.960 0.023 0.000 0.227 99 G C -1.646 173.040 174.900 -0.357 0.000 1.339 99 G CA -1.040 43.752 45.100 -0.513 0.000 1.057 99 G HN 0.740 nan 8.290 nan 0.000 0.470 100 R N 1.020 121.442 120.500 -0.131 0.000 2.202 100 R HA 0.595 4.949 4.340 0.023 0.000 0.334 100 R C -0.607 175.642 176.300 -0.085 0.000 1.036 100 R CA -0.326 55.699 56.100 -0.126 0.000 0.878 100 R CB 0.273 30.515 30.300 -0.096 0.000 1.067 100 R HN 0.584 nan 8.270 nan 0.000 0.457 101 N N 2.523 121.088 118.700 -0.226 0.000 2.825 101 N HA 0.189 4.942 4.740 0.023 0.000 0.253 101 N C -1.608 173.720 175.510 -0.302 0.000 1.426 101 N CA -0.706 52.153 53.050 -0.317 0.000 0.851 101 N CB 0.700 38.880 38.487 -0.513 0.000 1.470 101 N HN 0.277 nan 8.380 nan 0.000 0.517 102 Y N 0.277 120.436 120.300 -0.235 0.000 2.578 102 Y HA 0.291 4.857 4.550 0.027 0.000 0.339 102 Y C 1.705 177.549 175.900 -0.094 0.000 1.231 102 Y CA 0.792 58.763 58.100 -0.214 0.000 1.461 102 Y CB 0.256 38.569 38.460 -0.245 0.000 1.323 102 Y HN 0.470 nan 8.280 nan 0.000 0.590 103 G N 0.616 109.506 108.800 0.150 0.000 2.599 103 G HA2 0.311 4.285 3.960 0.023 0.000 0.264 103 G HA3 0.311 4.285 3.960 0.023 0.000 0.264 103 G C 0.815 175.871 174.900 0.261 0.000 1.200 103 G CA -0.214 45.016 45.100 0.216 0.000 0.896 103 G HN 0.723 nan 8.290 nan 0.000 0.536 104 V N -0.911 119.163 119.914 0.266 0.000 2.809 104 V HA -0.082 4.052 4.120 0.023 0.000 0.256 104 V C 2.493 178.667 176.094 0.132 0.000 1.080 104 V CA 1.264 63.659 62.300 0.158 0.000 1.102 104 V CB -0.711 31.160 31.823 0.081 0.000 0.705 104 V HN 0.366 nan 8.190 nan 0.000 0.475 105 V N -0.622 119.396 119.914 0.175 0.000 2.809 105 V HA -0.149 3.984 4.120 0.023 0.000 0.256 105 V C 2.318 178.487 176.094 0.126 0.000 1.080 105 V CA 1.839 64.215 62.300 0.127 0.000 1.102 105 V CB -1.021 30.886 31.823 0.141 0.000 0.705 105 V HN 0.635 nan 8.190 nan 0.000 0.475 106 Y N 1.471 121.812 120.300 0.069 0.000 2.421 106 Y HA -0.180 4.386 4.550 0.027 0.000 0.292 106 Y C 2.193 178.078 175.900 -0.025 0.000 1.136 106 Y CA 1.338 59.460 58.100 0.035 0.000 1.255 106 Y CB -0.124 38.389 38.460 0.089 0.000 0.991 106 Y HN 0.349 nan 8.280 nan 0.000 0.552 107 D N -0.163 120.263 120.400 0.043 0.000 2.221 107 D HA -0.165 4.489 4.640 0.023 0.000 0.204 107 D C 2.011 178.205 176.300 -0.177 0.000 0.982 107 D CA 1.315 55.289 54.000 -0.044 0.000 0.857 107 D CB -0.174 40.629 40.800 0.004 0.000 0.934 107 D HN 0.512 nan 8.370 nan 0.000 0.475 108 A N -0.047 122.652 122.820 -0.202 0.000 2.014 108 A HA 0.129 4.463 4.320 0.023 0.000 0.210 108 A C 2.177 179.582 177.584 -0.298 0.000 1.188 108 A CA 0.003 51.841 52.037 -0.332 0.000 0.731 108 A CB -0.249 18.634 19.000 -0.196 0.000 0.858 108 A HN 0.129 nan 8.150 nan 0.000 0.464 109 L N -0.412 120.655 121.223 -0.260 0.000 2.395 109 L HA 0.035 4.389 4.340 0.023 0.000 0.218 109 L C 2.392 179.015 176.870 -0.411 0.000 1.130 109 L CA 0.633 55.314 54.840 -0.265 0.000 0.826 109 L CB -0.206 41.741 42.059 -0.187 0.000 0.941 109 L HN 0.465 nan 8.230 nan 0.000 0.451 110 G N -1.476 106.959 108.800 -0.608 0.000 2.679 110 G HA2 -0.225 3.749 3.960 0.023 0.000 0.212 110 G HA3 -0.225 3.749 3.960 0.023 0.000 0.212 110 G C 1.158 176.041 174.900 -0.027 0.000 1.137 110 G CA 0.027 44.808 45.100 -0.532 0.000 0.787 110 G HN 0.211 nan 8.290 nan 0.000 0.534 111 Y N 1.791 122.002 120.300 -0.148 0.000 2.220 111 Y HA -0.076 4.488 4.550 0.022 0.000 0.291 111 Y C 3.128 179.080 175.900 0.086 0.000 1.129 111 Y CA 1.484 59.583 58.100 -0.002 0.000 1.161 111 Y CB -0.452 37.992 38.460 -0.028 0.000 0.997 111 Y HN 0.278 nan 8.280 nan 0.000 0.522 112 T N -3.652 111.005 114.554 0.171 0.000 3.060 112 T HA 0.053 4.417 4.350 0.023 0.000 0.249 112 T C 0.503 175.251 174.700 0.079 0.000 1.079 112 T CA 0.242 62.421 62.100 0.132 0.000 1.013 112 T CB -0.122 68.796 68.868 0.082 0.000 0.975 112 T HN -0.051 nan 8.240 nan 0.000 0.518 113 D N 1.294 121.707 120.400 0.022 0.000 2.608 113 D HA 0.219 4.872 4.640 0.023 0.000 0.224 113 D C 0.453 176.749 176.300 -0.006 0.000 1.123 113 D CA -0.132 53.873 54.000 0.010 0.000 1.030 113 D CB -0.153 40.634 40.800 -0.021 0.000 1.093 113 D HN 0.156 nan 8.370 nan 0.000 0.497 114 M N 1.782 121.380 119.600 -0.003 0.000 2.314 114 M HA 0.140 4.634 4.480 0.023 0.000 0.383 114 M C -0.287 175.983 176.300 -0.050 0.000 0.984 114 M CA -0.206 55.047 55.300 -0.079 0.000 0.982 114 M CB 0.270 32.747 32.600 -0.204 0.000 1.745 114 M HN 0.154 nan 8.290 nan 0.000 0.600 115 L N 1.294 122.523 121.223 0.010 0.000 2.417 115 L HA 0.151 4.505 4.340 0.023 0.000 0.268 115 L C -0.938 175.902 176.870 -0.050 0.000 1.158 115 L CA -1.324 53.536 54.840 0.034 0.000 0.819 115 L CB -0.021 42.112 42.059 0.124 0.000 1.112 115 L HN -0.068 nan 8.230 nan 0.000 0.458 116 P HA -0.215 nan 4.420 nan 0.000 0.216 116 P C 0.795 177.782 177.300 -0.521 0.000 1.154 116 P CA 1.298 64.215 63.100 -0.306 0.000 0.865 116 P CB 0.411 32.053 31.700 -0.097 0.000 0.789 117 E N -3.158 116.893 120.200 -0.250 0.000 2.940 117 E HA 0.167 4.530 4.350 0.023 0.000 0.203 117 E C 0.726 177.131 176.600 -0.324 0.000 0.995 117 E CA 0.164 56.370 56.400 -0.323 0.000 1.396 117 E CB -0.372 29.123 29.700 -0.342 0.000 1.310 117 E HN -0.058 nan 8.360 nan 0.000 0.613 118 F N 0.646 120.652 119.950 0.093 0.000 2.317 118 F HA 0.661 5.203 4.527 0.024 0.000 0.266 118 F C 1.444 177.310 175.800 0.109 0.000 0.913 118 F CA 0.342 58.403 58.000 0.102 0.000 1.117 118 F CB -0.366 38.717 39.000 0.139 0.000 1.980 118 F HN 0.210 nan 8.300 nan 0.000 0.600 119 G N -1.104 107.950 108.800 0.423 0.000 2.796 119 G HA2 0.365 4.338 3.960 0.023 0.000 0.571 119 G HA3 0.365 4.338 3.960 0.023 0.000 0.571 119 G C 0.349 175.358 174.900 0.181 0.000 1.370 119 G CA -0.239 45.040 45.100 0.298 0.000 0.856 119 G HN 1.891 nan 8.290 nan 0.000 0.538 120 G N -0.927 107.938 108.800 0.108 0.000 2.338 120 G HA2 -0.097 3.876 3.960 0.023 0.000 0.296 120 G HA3 -0.097 3.876 3.960 0.023 0.000 0.296 120 G C 0.575 175.465 174.900 -0.018 0.000 1.040 120 G CA 1.267 46.394 45.100 0.045 0.000 1.004 120 G HN 1.294 nan 8.290 nan 0.000 0.509 121 D N -0.461 119.927 120.400 -0.020 0.000 2.219 121 D HA -0.006 4.648 4.640 0.023 0.000 0.205 121 D C 2.673 178.705 176.300 -0.445 0.000 0.970 121 D CA 1.855 55.775 54.000 -0.134 0.000 0.851 121 D CB -0.013 40.814 40.800 0.046 0.000 0.943 121 D HN 0.612 nan 8.370 nan 0.000 0.488 122 T N -2.170 112.234 114.554 -0.250 0.000 3.088 122 T HA 0.202 4.565 4.350 0.023 0.000 0.259 122 T C 1.246 175.866 174.700 -0.133 0.000 1.122 122 T CA 0.141 62.138 62.100 -0.173 0.000 1.095 122 T CB 0.022 68.877 68.868 -0.020 0.000 0.930 122 T HN 0.061 nan 8.240 nan 0.000 0.508 123 A N 1.406 124.142 122.820 -0.139 0.000 3.037 123 A HA 0.495 4.828 4.320 0.023 0.000 0.272 123 A C -0.659 176.909 177.584 -0.027 0.000 1.723 123 A CA -0.748 51.325 52.037 0.060 0.000 1.413 123 A CB -1.219 17.934 19.000 0.255 0.000 1.112 123 A HN 0.545 nan 8.150 nan 0.000 0.606 124 Y N 0.808 121.163 120.300 0.092 0.000 2.359 124 Y HA 0.211 4.774 4.550 0.021 0.000 0.330 124 Y C 1.174 177.078 175.900 0.006 0.000 1.143 124 Y CA 0.399 58.528 58.100 0.047 0.000 1.318 124 Y CB 0.879 39.374 38.460 0.059 0.000 1.234 124 Y HN 0.471 nan 8.280 nan 0.000 0.522 125 S N 3.185 118.946 115.700 0.101 0.000 2.565 125 S HA 0.015 4.498 4.470 0.023 0.000 0.276 125 S C -0.124 174.457 174.600 -0.032 0.000 1.326 125 S CA -0.568 57.619 58.200 -0.022 0.000 1.045 125 S CB 0.129 63.279 63.200 -0.084 0.000 0.918 125 S HN 0.764 nan 8.310 nan 0.000 0.505 126 D N 1.337 121.675 120.400 -0.104 0.000 2.689 126 D HA -0.158 4.496 4.640 0.023 0.000 0.237 126 D C -0.741 175.461 176.300 -0.163 0.000 1.148 126 D CA 0.868 54.778 54.000 -0.150 0.000 0.656 126 D CB -0.687 40.028 40.800 -0.141 0.000 1.050 126 D HN 0.598 nan 8.370 nan 0.000 0.426 127 D N -0.871 119.456 120.400 -0.121 0.000 2.552 127 D HA 0.308 4.962 4.640 0.023 0.000 0.285 127 D C 0.831 177.129 176.300 -0.004 0.000 1.206 127 D CA -0.568 53.386 54.000 -0.076 0.000 0.826 127 D CB -0.003 40.882 40.800 0.142 0.000 1.179 127 D HN 0.007 nan 8.370 nan 0.000 0.508 128 F N 0.286 120.105 119.950 -0.218 0.000 2.549 128 F HA -0.429 4.113 4.527 0.026 0.000 0.713 128 F C 1.072 176.437 175.800 -0.725 0.000 0.490 128 F CA 1.845 59.560 58.000 -0.474 0.000 0.727 128 F CB -1.216 37.636 39.000 -0.248 0.000 1.592 128 F HN 0.323 nan 8.300 nan 0.000 0.269 129 F N -1.634 118.436 119.950 0.201 0.000 2.871 129 F HA 0.293 4.835 4.527 0.025 0.000 0.344 129 F C 1.425 177.299 175.800 0.124 0.000 1.078 129 F CA 0.455 58.521 58.000 0.110 0.000 1.149 129 F CB 0.059 39.092 39.000 0.056 0.000 1.087 129 F HN 0.035 nan 8.300 nan 0.000 0.557 130 V N -2.118 117.966 119.914 0.285 0.000 2.719 130 V HA 0.460 4.594 4.120 0.023 0.000 0.252 130 V C 1.049 177.319 176.094 0.293 0.000 1.065 130 V CA 1.374 63.836 62.300 0.271 0.000 1.086 130 V CB -0.898 31.076 31.823 0.252 0.000 0.700 130 V HN 0.168 nan 8.190 nan 0.000 0.467 131 G N -0.447 108.455 108.800 0.169 0.000 3.183 131 G HA2 0.495 4.469 3.960 0.023 0.000 0.247 131 G HA3 0.495 4.469 3.960 0.023 0.000 0.247 131 G C -0.957 173.872 174.900 -0.118 0.000 1.211 131 G CA -1.356 43.770 45.100 0.043 0.000 0.835 131 G HN 0.203 nan 8.290 nan 0.000 0.604 132 R N 0.165 120.491 120.500 -0.290 0.000 2.351 132 R HA 0.417 4.771 4.340 0.023 0.000 0.318 132 R C -0.462 175.673 176.300 -0.276 0.000 1.055 132 R CA -0.036 55.806 56.100 -0.430 0.000 0.968 132 R CB 0.733 30.697 30.300 -0.561 0.000 0.974 132 R HN 0.413 nan 8.270 nan 0.000 0.439 133 V N -0.353 119.409 119.914 -0.254 0.000 2.876 133 V HA 0.739 4.873 4.120 0.023 0.000 0.312 133 V C 0.339 176.305 176.094 -0.213 0.000 1.085 133 V CA -1.179 60.986 62.300 -0.225 0.000 0.945 133 V CB 1.981 33.660 31.823 -0.240 0.000 1.017 133 V HN 0.751 nan 8.190 nan 0.000 0.428 134 G N 0.920 109.605 108.800 -0.192 0.000 2.377 134 G HA2 0.592 4.566 3.960 0.023 0.000 0.299 134 G HA3 0.592 4.566 3.960 0.023 0.000 0.299 134 G C 0.768 175.568 174.900 -0.166 0.000 1.150 134 G CA -0.136 44.859 45.100 -0.175 0.000 0.847 134 G HN 2.400 nan 8.290 nan 0.000 0.501 135 G N -0.615 108.047 108.800 -0.230 0.000 2.326 135 G HA2 0.131 4.105 3.960 0.023 0.000 0.286 135 G HA3 0.131 4.105 3.960 0.023 0.000 0.286 135 G C -0.032 174.843 174.900 -0.042 0.000 1.096 135 G CA 0.143 45.139 45.100 -0.174 0.000 1.003 135 G HN 1.896 nan 8.290 nan 0.000 0.503 136 V N -2.397 117.415 119.914 -0.170 0.000 2.448 136 V HA 0.919 5.053 4.120 0.023 0.000 0.295 136 V C 0.418 176.600 176.094 0.146 0.000 1.025 136 V CA -0.758 61.563 62.300 0.034 0.000 0.859 136 V CB 1.800 33.605 31.823 -0.029 0.000 0.988 136 V HN 1.723 nan 8.190 nan 0.000 0.431 137 A N 3.382 126.426 122.820 0.374 0.000 2.478 137 A HA 0.675 5.009 4.320 0.023 0.000 0.327 137 A C 0.464 178.188 177.584 0.234 0.000 1.431 137 A CA -0.291 51.946 52.037 0.332 0.000 1.014 137 A CB -0.299 19.000 19.000 0.499 0.000 1.143 137 A HN 0.918 nan 8.150 nan 0.000 0.532 138 T N 2.503 117.047 114.554 -0.016 0.000 2.744 138 T HA 0.385 4.748 4.350 0.023 0.000 0.291 138 T C -0.793 173.981 174.700 0.123 0.000 0.957 138 T CA 0.105 62.240 62.100 0.057 0.000 1.002 138 T CB 0.362 69.203 68.868 -0.044 0.000 0.919 138 T HN 0.478 nan 8.240 nan 0.000 0.468 139 Y N 3.734 124.145 120.300 0.185 0.000 2.331 139 Y HA 0.563 5.127 4.550 0.022 0.000 0.338 139 Y C -0.105 175.830 175.900 0.058 0.000 0.992 139 Y CA -1.147 57.093 58.100 0.234 0.000 1.121 139 Y CB 0.785 39.464 38.460 0.366 0.000 1.184 139 Y HN 0.517 nan 8.280 nan 0.000 0.469 140 R N 4.731 124.880 120.500 -0.585 0.000 2.599 140 R HA 0.357 4.711 4.340 0.023 0.000 0.295 140 R C -1.246 174.523 176.300 -0.886 0.000 0.963 140 R CA -1.077 54.670 56.100 -0.588 0.000 0.883 140 R CB 1.666 31.797 30.300 -0.282 0.000 1.171 140 R HN 0.635 nan 8.270 nan 0.000 0.450 141 N N 0.550 118.710 118.700 -0.900 0.000 2.284 141 N HA 0.290 5.044 4.740 0.023 0.000 0.300 141 N C -1.434 173.772 175.510 -0.506 0.000 1.047 141 N CA -0.258 52.252 53.050 -0.900 0.000 0.821 141 N CB 2.165 39.741 38.487 -1.519 0.000 1.337 141 N HN 0.429 nan 8.380 nan 0.000 0.482 142 S N 2.241 117.736 115.700 -0.342 0.000 2.449 142 S HA 0.340 4.824 4.470 0.023 0.000 0.310 142 S C 0.001 174.560 174.600 -0.068 0.000 1.096 142 S CA -0.600 57.505 58.200 -0.159 0.000 1.095 142 S CB 0.621 63.750 63.200 -0.119 0.000 1.007 142 S HN 0.664 nan 8.310 nan 0.000 0.474 143 N N 1.472 120.194 118.700 0.037 0.000 2.725 143 N HA -0.213 4.540 4.740 0.023 0.000 0.249 143 N C -0.211 175.458 175.510 0.266 0.000 1.103 143 N CA 0.644 53.777 53.050 0.138 0.000 0.707 143 N CB -1.599 36.946 38.487 0.097 0.000 1.043 143 N HN 0.835 nan 8.380 nan 0.000 0.553 144 F N -0.065 119.947 119.950 0.102 0.000 2.526 144 F HA -0.324 4.217 4.527 0.023 0.000 0.225 144 F C 0.096 176.084 175.800 0.313 0.000 1.031 144 F CA 0.966 59.105 58.000 0.231 0.000 0.915 144 F CB -1.668 37.523 39.000 0.318 0.000 0.952 144 F HN 0.239 nan 8.300 nan 0.000 0.834 145 F N 0.587 120.509 119.950 -0.045 0.000 3.084 145 F HA -0.195 4.346 4.527 0.023 0.000 0.286 145 F C 1.444 177.252 175.800 0.014 0.000 0.855 145 F CA 1.503 59.464 58.000 -0.064 0.000 1.091 145 F CB -1.531 37.371 39.000 -0.163 0.000 1.177 145 F HN 1.251 nan 8.300 nan 0.000 0.542 146 G N -0.285 108.609 108.800 0.156 0.000 2.256 146 G HA2 -0.235 3.739 3.960 0.023 0.000 0.272 146 G HA3 -0.235 3.739 3.960 0.023 0.000 0.272 146 G C 0.486 175.488 174.900 0.171 0.000 1.076 146 G CA 0.309 45.489 45.100 0.132 0.000 0.882 146 G HN 0.592 nan 8.290 nan 0.000 0.497 147 L N -1.963 119.408 121.223 0.247 0.000 2.678 147 L HA 0.316 4.670 4.340 0.023 0.000 0.211 147 L C 0.795 177.806 176.870 0.235 0.000 1.043 147 L CA 0.172 55.164 54.840 0.253 0.000 0.881 147 L CB 0.482 42.748 42.059 0.345 0.000 1.361 147 L HN 0.095 nan 8.230 nan 0.000 0.484 148 V N 1.263 121.353 119.914 0.292 0.000 2.357 148 V HA 0.257 4.391 4.120 0.023 0.000 0.284 148 V C -0.895 175.336 176.094 0.229 0.000 1.018 148 V CA -0.925 61.513 62.300 0.230 0.000 0.841 148 V CB 1.297 33.228 31.823 0.181 0.000 0.991 148 V HN 0.095 nan 8.190 nan 0.000 0.437 149 D N 3.936 124.450 120.400 0.191 0.000 2.425 149 D HA 0.367 5.021 4.640 0.023 0.000 0.247 149 D C 1.260 177.648 176.300 0.146 0.000 1.147 149 D CA 1.547 55.636 54.000 0.149 0.000 0.879 149 D CB 1.567 42.438 40.800 0.118 0.000 1.179 149 D HN 0.910 nan 8.370 nan 0.000 0.456 150 G N 1.838 110.678 108.800 0.067 0.000 2.299 150 G HA2 -0.298 3.676 3.960 0.023 0.000 0.237 150 G HA3 -0.298 3.676 3.960 0.023 0.000 0.237 150 G C 0.349 175.299 174.900 0.084 0.000 1.027 150 G CA -0.001 45.071 45.100 -0.047 0.000 0.619 150 G HN 0.488 nan 8.290 nan 0.000 0.513 151 L N 2.669 124.054 121.223 0.271 0.000 2.363 151 L HA 0.576 4.930 4.340 0.023 0.000 0.286 151 L C -0.477 176.569 176.870 0.293 0.000 1.106 151 L CA -0.694 54.358 54.840 0.353 0.000 0.859 151 L CB 0.139 42.399 42.059 0.336 0.000 1.223 151 L HN 0.247 nan 8.230 nan 0.000 0.446 152 N N 5.286 124.127 118.700 0.235 0.000 2.361 152 N HA 0.588 5.342 4.740 0.023 0.000 0.302 152 N C -1.034 174.627 175.510 0.252 0.000 1.074 152 N CA -0.215 52.930 53.050 0.159 0.000 0.850 152 N CB 1.838 40.352 38.487 0.043 0.000 1.228 152 N HN 0.434 nan 8.380 nan 0.000 0.491 153 F N -0.933 119.052 119.950 0.058 0.000 2.601 153 F HA 0.911 5.452 4.527 0.024 0.000 0.309 153 F C -1.176 174.640 175.800 0.027 0.000 1.089 153 F CA -1.203 56.840 58.000 0.071 0.000 0.940 153 F CB 1.177 40.263 39.000 0.143 0.000 1.273 153 F HN 0.488 nan 8.300 nan 0.000 0.450 154 A N 2.333 125.235 122.820 0.137 0.000 2.469 154 A HA 0.882 5.215 4.320 0.023 0.000 0.299 154 A C -1.929 175.778 177.584 0.205 0.000 1.098 154 A CA -0.898 51.168 52.037 0.049 0.000 0.737 154 A CB 1.938 20.935 19.000 -0.006 0.000 1.312 154 A HN 1.565 nan 8.150 nan 0.000 0.414 155 V N 0.719 120.768 119.914 0.225 0.000 2.808 155 V HA 0.680 4.813 4.120 0.023 0.000 0.308 155 V C -0.999 175.160 176.094 0.109 0.000 1.099 155 V CA -0.286 62.112 62.300 0.164 0.000 0.920 155 V CB 1.860 33.822 31.823 0.231 0.000 1.014 155 V HN 1.072 nan 8.190 nan 0.000 0.425 156 Q N 3.672 123.440 119.800 -0.054 0.000 2.394 156 Q HA 0.584 4.938 4.340 0.023 0.000 0.273 156 Q C -2.194 173.724 176.000 -0.135 0.000 1.089 156 Q CA -0.716 55.112 55.803 0.041 0.000 0.812 156 Q CB 2.685 31.529 28.738 0.176 0.000 1.353 156 Q HN 0.798 nan 8.270 nan 0.000 0.438 157 Y N 2.237 122.699 120.300 0.271 0.000 2.426 157 Y HA 0.301 4.864 4.550 0.022 0.000 0.325 157 Y C -0.666 175.376 175.900 0.237 0.000 0.989 157 Y CA -0.764 57.490 58.100 0.257 0.000 1.284 157 Y CB 1.247 39.842 38.460 0.224 0.000 1.104 157 Y HN 0.487 nan 8.280 nan 0.000 0.481 158 L N 3.773 125.199 121.223 0.337 0.000 2.361 158 L HA 0.610 4.964 4.340 0.023 0.000 0.278 158 L C 0.635 177.601 176.870 0.160 0.000 1.113 158 L CA 0.243 55.173 54.840 0.150 0.000 0.849 158 L CB 0.204 42.208 42.059 -0.092 0.000 1.155 158 L HN 0.680 nan 8.230 nan 0.000 0.452 159 G N 3.910 112.794 108.800 0.140 0.000 2.503 159 G HA2 0.144 4.118 3.960 0.023 0.000 0.257 159 G HA3 0.144 4.118 3.960 0.023 0.000 0.257 159 G C -0.630 174.307 174.900 0.060 0.000 1.214 159 G CA -0.730 44.446 45.100 0.128 0.000 0.839 159 G HN 0.775 nan 8.290 nan 0.000 0.559 160 K N 1.177 121.613 120.400 0.061 0.000 2.412 160 K HA 0.025 4.358 4.320 0.023 0.000 0.284 160 K C -0.517 176.087 176.600 0.007 0.000 1.046 160 K CA -0.074 56.233 56.287 0.033 0.000 0.999 160 K CB 0.082 32.608 32.500 0.043 0.000 0.941 160 K HN 0.413 nan 8.250 nan 0.000 0.474 161 N N 4.839 123.520 118.700 -0.030 0.000 2.851 161 N HA 0.083 4.837 4.740 0.023 0.000 0.248 161 N C -1.317 174.164 175.510 -0.048 0.000 1.221 161 N CA -0.310 52.711 53.050 -0.048 0.000 0.847 161 N CB 1.201 39.634 38.487 -0.091 0.000 1.150 161 N HN 0.566 nan 8.380 nan 0.000 0.507 162 E N 1.667 121.854 120.200 -0.021 0.000 2.104 162 E HA 0.171 4.535 4.350 0.023 0.000 0.278 162 E C 0.250 176.838 176.600 -0.019 0.000 1.127 162 E CA 0.179 56.570 56.400 -0.014 0.000 0.897 162 E CB 1.248 30.948 29.700 0.001 0.000 1.043 162 E HN 0.242 nan 8.360 nan 0.000 0.410 163 R N 2.143 122.627 120.500 -0.027 0.000 3.055 163 R HA 0.205 4.559 4.340 0.023 0.000 0.231 163 R C 0.251 176.538 176.300 -0.022 0.000 1.443 163 R CA -0.873 55.209 56.100 -0.030 0.000 1.063 163 R CB 0.463 30.735 30.300 -0.047 0.000 1.514 163 R HN 0.278 nan 8.270 nan 0.000 0.510 164 D N 0.322 120.707 120.400 -0.025 0.000 2.144 164 D HA -0.043 4.611 4.640 0.023 0.000 0.200 164 D C -0.036 176.249 176.300 -0.024 0.000 0.978 164 D CA 1.466 55.453 54.000 -0.021 0.000 0.833 164 D CB 0.145 40.931 40.800 -0.023 0.000 0.961 164 D HN 0.312 nan 8.370 nan 0.000 0.470 165 T N -0.671 113.864 114.554 -0.031 0.000 2.885 165 T HA 0.581 4.944 4.350 0.023 0.000 0.285 165 T C 0.954 175.638 174.700 -0.028 0.000 1.019 165 T CA -0.442 61.636 62.100 -0.037 0.000 1.010 165 T CB 2.033 70.870 68.868 -0.052 0.000 1.022 165 T HN -0.061 nan 8.240 nan 0.000 0.466 166 A N 1.760 124.567 122.820 -0.022 0.000 2.067 166 A HA -0.038 4.296 4.320 0.023 0.000 0.219 166 A C 2.237 179.846 177.584 0.042 0.000 1.158 166 A CA 1.229 53.283 52.037 0.028 0.000 0.661 166 A CB -0.518 18.501 19.000 0.032 0.000 0.801 166 A HN 0.710 nan 8.150 nan 0.000 0.452 167 R N 0.132 120.591 120.500 -0.069 0.000 2.096 167 R HA -0.062 4.291 4.340 0.023 0.000 0.235 167 R C 1.430 177.721 176.300 -0.015 0.000 1.127 167 R CA 1.641 57.687 56.100 -0.091 0.000 0.968 167 R CB -0.179 30.044 30.300 -0.129 0.000 0.861 167 R HN 0.331 nan 8.270 nan 0.000 0.440 168 R N -0.009 120.461 120.500 -0.049 0.000 2.432 168 R HA 0.317 4.671 4.340 0.023 0.000 0.260 168 R C -0.186 176.034 176.300 -0.134 0.000 0.935 168 R CA 0.012 56.056 56.100 -0.094 0.000 1.080 168 R CB 0.584 30.831 30.300 -0.088 0.000 1.155 168 R HN 0.043 nan 8.270 nan 0.000 0.531 169 S N 2.337 117.976 115.700 -0.103 0.000 2.616 169 S HA 0.406 4.889 4.470 0.023 0.000 0.277 169 S C 0.191 174.630 174.600 -0.269 0.000 1.234 169 S CA -0.675 57.451 58.200 -0.123 0.000 1.028 169 S CB 1.358 64.541 63.200 -0.029 0.000 0.988 169 S HN 0.384 nan 8.310 nan 0.000 0.522 170 N N -0.055 118.502 118.700 -0.238 0.000 2.710 170 N HA 0.448 5.201 4.740 0.023 0.000 0.257 170 N C -0.400 175.085 175.510 -0.041 0.000 1.327 170 N CA -0.997 51.895 53.050 -0.264 0.000 0.861 170 N CB 1.263 39.415 38.487 -0.559 0.000 1.532 170 N HN 0.600 nan 8.380 nan 0.000 0.499 171 G N -0.337 108.516 108.800 0.088 0.000 2.736 171 G HA2 0.293 4.267 3.960 0.023 0.000 0.229 171 G HA3 0.293 4.267 3.960 0.023 0.000 0.229 171 G C -0.801 174.161 174.900 0.104 0.000 1.380 171 G CA -0.377 44.778 45.100 0.092 0.000 1.040 171 G HN 0.604 nan 8.290 nan 0.000 0.568 172 D N 0.176 120.644 120.400 0.114 0.000 2.351 172 D HA 0.502 5.156 4.640 0.023 0.000 0.251 172 D C 0.334 176.746 176.300 0.187 0.000 1.137 172 D CA 0.593 54.678 54.000 0.141 0.000 0.879 172 D CB 1.375 42.251 40.800 0.126 0.000 1.181 172 D HN 0.560 nan 8.370 nan 0.000 0.448 173 G N -0.067 108.885 108.800 0.252 0.000 2.718 173 G HA2 0.522 4.496 3.960 0.023 0.000 0.295 173 G HA3 0.522 4.496 3.960 0.023 0.000 0.295 173 G C -1.428 173.704 174.900 0.386 0.000 1.421 173 G CA -0.492 44.824 45.100 0.360 0.000 0.902 173 G HN 0.298 nan 8.290 nan 0.000 0.501 174 V N 0.359 120.390 119.914 0.195 0.000 2.531 174 V HA 0.875 5.009 4.120 0.023 0.000 0.301 174 V C 0.589 176.476 176.094 -0.344 0.000 1.034 174 V CA -0.068 62.197 62.300 -0.057 0.000 0.865 174 V CB 1.424 33.209 31.823 -0.063 0.000 0.995 174 V HN 1.178 nan 8.190 nan 0.000 0.424 175 G N 2.024 110.554 108.800 -0.450 0.000 2.630 175 G HA2 0.884 4.858 3.960 0.023 0.000 0.296 175 G HA3 0.884 4.858 3.960 0.023 0.000 0.296 175 G C -0.536 174.210 174.900 -0.255 0.000 1.285 175 G CA -0.429 44.297 45.100 -0.623 0.000 0.958 175 G HN 1.142 nan 8.290 nan 0.000 0.479 176 G N -1.090 107.619 108.800 -0.152 0.000 2.677 176 G HA2 0.727 4.701 3.960 0.023 0.000 0.291 176 G HA3 0.727 4.701 3.960 0.023 0.000 0.291 176 G C -0.909 174.024 174.900 0.055 0.000 1.435 176 G CA 0.228 45.333 45.100 0.008 0.000 0.826 176 G HN 1.599 nan 8.290 nan 0.000 0.491 177 S N -0.941 114.824 115.700 0.109 0.000 2.533 177 S HA 0.753 5.236 4.470 0.023 0.000 0.271 177 S C -1.380 173.314 174.600 0.157 0.000 1.143 177 S CA -0.734 57.529 58.200 0.106 0.000 0.891 177 S CB 1.731 64.973 63.200 0.069 0.000 1.105 177 S HN 0.703 nan 8.310 nan 0.000 0.468 178 I N 2.432 123.082 120.570 0.133 0.000 2.466 178 I HA 0.624 4.808 4.170 0.023 0.000 0.289 178 I C -0.249 175.948 176.117 0.133 0.000 1.026 178 I CA -0.299 61.100 61.300 0.164 0.000 1.078 178 I CB 2.311 40.386 38.000 0.124 0.000 1.249 178 I HN 0.866 nan 8.210 nan 0.000 0.429 179 S N 4.980 120.779 115.700 0.164 0.000 2.538 179 S HA 0.743 5.227 4.470 0.023 0.000 0.288 179 S C -1.271 173.473 174.600 0.241 0.000 1.108 179 S CA -0.779 57.516 58.200 0.159 0.000 0.971 179 S CB 1.629 64.895 63.200 0.110 0.000 1.041 179 S HN 0.513 nan 8.310 nan 0.000 0.483 180 Y N 0.977 121.340 120.300 0.106 0.000 2.406 180 Y HA 0.593 5.157 4.550 0.023 0.000 0.340 180 Y C -0.936 175.054 175.900 0.151 0.000 0.975 180 Y CA -0.618 57.550 58.100 0.114 0.000 1.056 180 Y CB 1.796 40.306 38.460 0.083 0.000 1.210 180 Y HN 0.874 nan 8.280 nan 0.000 0.448 181 E N 5.209 125.128 120.200 -0.469 0.000 2.224 181 E HA 0.257 4.621 4.350 0.023 0.000 0.265 181 E C -2.186 174.180 176.600 -0.391 0.000 0.878 181 E CA -0.945 55.292 56.400 -0.272 0.000 0.759 181 E CB 2.535 32.167 29.700 -0.113 0.000 1.164 181 E HN 0.560 nan 8.360 nan 0.000 0.414 182 Y N 2.486 122.640 120.300 -0.244 0.000 2.373 182 Y HA 0.145 4.709 4.550 0.023 0.000 0.327 182 Y C -0.662 175.286 175.900 0.080 0.000 1.036 182 Y CA -0.669 57.367 58.100 -0.107 0.000 1.265 182 Y CB 0.776 39.238 38.460 0.004 0.000 1.108 182 Y HN 0.727 nan 8.280 nan 0.000 0.471 183 E N 4.731 124.741 120.200 -0.317 0.000 2.513 183 E HA -0.241 4.123 4.350 0.023 0.000 0.156 183 E C 1.044 177.602 176.600 -0.069 0.000 1.740 183 E CA 1.316 57.567 56.400 -0.247 0.000 0.646 183 E CB -0.977 28.498 29.700 -0.375 0.000 1.080 183 E HN 1.322 nan 8.360 nan 0.000 0.345 184 G N 1.841 110.518 108.800 -0.204 0.000 2.640 184 G HA2 -0.375 3.598 3.960 0.023 0.000 0.226 184 G HA3 -0.375 3.598 3.960 0.023 0.000 0.226 184 G C 0.163 174.837 174.900 -0.377 0.000 1.222 184 G CA 0.157 44.977 45.100 -0.466 0.000 0.729 184 G HN 0.408 nan 8.290 nan 0.000 0.516 185 F N 1.998 121.968 119.950 0.033 0.000 2.450 185 F HA 0.534 5.075 4.527 0.023 0.000 0.339 185 F C 1.157 176.981 175.800 0.041 0.000 1.146 185 F CA 0.885 58.947 58.000 0.104 0.000 1.267 185 F CB 1.522 40.637 39.000 0.192 0.000 1.178 185 F HN 0.502 nan 8.300 nan 0.000 0.585 186 G N 2.558 111.522 108.800 0.275 0.000 2.760 186 G HA2 0.564 4.538 3.960 0.023 0.000 0.296 186 G HA3 0.564 4.538 3.960 0.023 0.000 0.296 186 G C -2.148 172.981 174.900 0.382 0.000 1.427 186 G CA -0.506 44.748 45.100 0.257 0.000 1.109 186 G HN 0.689 nan 8.290 nan 0.000 0.553 187 I N 2.258 123.017 120.570 0.316 0.000 2.498 187 I HA 0.700 4.884 4.170 0.023 0.000 0.290 187 I C -0.994 175.204 176.117 0.135 0.000 1.032 187 I CA -0.927 60.514 61.300 0.236 0.000 1.073 187 I CB 1.986 40.110 38.000 0.206 0.000 1.251 187 I HN 0.287 nan 8.210 nan 0.000 0.426 188 V N 5.745 125.653 119.914 -0.011 0.000 2.680 188 V HA 0.783 4.916 4.120 0.023 0.000 0.309 188 V C 0.192 176.277 176.094 -0.015 0.000 1.052 188 V CA -0.560 61.698 62.300 -0.070 0.000 0.908 188 V CB 1.746 33.391 31.823 -0.297 0.000 1.001 188 V HN 0.864 nan 8.190 nan 0.000 0.431 189 G N 2.114 110.933 108.800 0.032 0.000 2.782 189 G HA2 0.715 4.689 3.960 0.023 0.000 0.289 189 G HA3 0.715 4.689 3.960 0.023 0.000 0.289 189 G C -0.626 174.327 174.900 0.088 0.000 1.463 189 G CA -0.030 45.113 45.100 0.071 0.000 1.019 189 G HN 1.089 nan 8.290 nan 0.000 0.536 190 A N 2.091 124.980 122.820 0.114 0.000 2.355 190 A HA 0.908 5.242 4.320 0.023 0.000 0.324 190 A C -1.663 176.058 177.584 0.229 0.000 1.117 190 A CA -0.857 51.253 52.037 0.121 0.000 0.785 190 A CB 1.931 20.969 19.000 0.063 0.000 1.254 190 A HN 1.205 nan 8.150 nan 0.000 0.453 191 Y N 0.041 120.342 120.300 0.002 0.000 2.519 191 Y HA 0.579 5.143 4.550 0.024 0.000 0.336 191 Y C -0.212 175.567 175.900 -0.202 0.000 1.089 191 Y CA -0.127 57.961 58.100 -0.019 0.000 1.025 191 Y CB 1.885 40.335 38.460 -0.016 0.000 1.318 191 Y HN 1.131 nan 8.280 nan 0.000 0.452 192 G N 2.332 110.487 108.800 -1.076 0.000 2.731 192 G HA2 0.747 4.721 3.960 0.023 0.000 0.298 192 G HA3 0.747 4.721 3.960 0.023 0.000 0.298 192 G C -2.155 172.082 174.900 -1.104 0.000 1.424 192 G CA -0.397 43.919 45.100 -1.307 0.000 1.029 192 G HN 1.048 nan 8.290 nan 0.000 0.518 193 A N 0.252 122.626 122.820 -0.743 0.000 2.374 193 A HA 1.025 5.358 4.320 0.023 0.000 0.305 193 A C -0.169 177.427 177.584 0.020 0.000 1.053 193 A CA -0.009 51.847 52.037 -0.302 0.000 0.726 193 A CB 1.688 20.568 19.000 -0.200 0.000 1.229 193 A HN 2.272 nan 8.150 nan 0.000 0.431 194 A N 1.738 124.587 122.820 0.048 0.000 2.556 194 A HA 0.754 5.088 4.320 0.023 0.000 0.294 194 A C -1.178 176.433 177.584 0.044 0.000 1.091 194 A CA -0.705 51.422 52.037 0.151 0.000 0.704 194 A CB 0.954 20.166 19.000 0.354 0.000 1.300 194 A HN 0.702 nan 8.150 nan 0.000 0.406 195 D N 0.673 121.140 120.400 0.112 0.000 2.339 195 D HA 0.354 5.008 4.640 0.023 0.000 0.245 195 D C -0.187 176.194 176.300 0.134 0.000 1.115 195 D CA 0.345 54.398 54.000 0.087 0.000 0.917 195 D CB 0.754 41.607 40.800 0.088 0.000 1.192 195 D HN 0.398 nan 8.370 nan 0.000 0.428 196 R N 0.290 120.842 120.500 0.087 0.000 2.393 196 R HA 0.312 4.666 4.340 0.023 0.000 0.310 196 R C 0.270 176.628 176.300 0.096 0.000 0.968 196 R CA -0.640 55.530 56.100 0.116 0.000 0.867 196 R CB 1.387 31.723 30.300 0.059 0.000 1.124 196 R HN 0.454 nan 8.270 nan 0.000 0.450 197 T N -0.469 114.145 114.554 0.101 0.000 2.813 197 T HA 0.044 4.407 4.350 0.023 0.000 0.297 197 T C 1.135 175.878 174.700 0.071 0.000 1.036 197 T CA -0.731 61.412 62.100 0.072 0.000 1.044 197 T CB 0.637 69.538 68.868 0.054 0.000 0.993 197 T HN 0.407 nan 8.240 nan 0.000 0.535 198 N N -0.047 118.685 118.700 0.053 0.000 2.223 198 N HA -0.079 4.675 4.740 0.023 0.000 0.185 198 N C 1.582 177.122 175.510 0.051 0.000 1.016 198 N CA 0.605 53.684 53.050 0.047 0.000 0.863 198 N CB -0.596 37.912 38.487 0.035 0.000 0.983 198 N HN 0.524 nan 8.380 nan 0.000 0.429 199 L N 1.532 122.786 121.223 0.051 0.000 2.156 199 L HA -0.064 4.289 4.340 0.023 0.000 0.208 199 L C 2.121 179.037 176.870 0.077 0.000 1.095 199 L CA 1.416 56.285 54.840 0.049 0.000 0.770 199 L CB -0.305 41.775 42.059 0.034 0.000 0.914 199 L HN 0.092 nan 8.230 nan 0.000 0.439 200 Q N -0.939 118.934 119.800 0.123 0.000 2.172 200 Q HA -0.146 4.207 4.340 0.023 0.000 0.200 200 Q C 1.895 178.005 176.000 0.182 0.000 0.964 200 Q CA 1.227 57.162 55.803 0.220 0.000 0.855 200 Q CB 0.005 28.925 28.738 0.303 0.000 0.918 200 Q HN 0.509 nan 8.270 nan 0.000 0.444 201 E N 0.308 120.580 120.200 0.119 0.000 2.208 201 E HA -0.089 4.275 4.350 0.023 0.000 0.193 201 E C 1.737 178.379 176.600 0.070 0.000 0.988 201 E CA 0.871 57.325 56.400 0.090 0.000 0.828 201 E CB 0.043 29.783 29.700 0.066 0.000 0.763 201 E HN 0.299 nan 8.360 nan 0.000 0.478 202 A N 1.233 124.089 122.820 0.059 0.000 2.119 202 A HA -0.073 4.260 4.320 0.023 0.000 0.217 202 A C 1.125 178.728 177.584 0.032 0.000 1.153 202 A CA 0.342 52.402 52.037 0.039 0.000 0.692 202 A CB 0.012 19.029 19.000 0.030 0.000 0.799 202 A HN 0.043 nan 8.150 nan 0.000 0.458 203 Q N -0.158 119.665 119.800 0.039 0.000 2.337 203 Q HA 0.154 4.508 4.340 0.023 0.000 0.270 203 Q C -1.791 174.221 176.000 0.021 0.000 1.002 203 Q CA -1.712 54.100 55.803 0.015 0.000 0.888 203 Q CB 0.167 28.900 28.738 -0.007 0.000 1.222 203 Q HN 0.187 nan 8.270 nan 0.000 0.400 204 P HA -0.070 nan 4.420 nan 0.000 0.222 204 P C -0.077 177.232 177.300 0.016 0.000 1.147 204 P CA 1.032 64.139 63.100 0.011 0.000 0.790 204 P CB 0.318 32.020 31.700 0.004 0.000 0.780 205 L N -0.610 120.617 121.223 0.006 0.000 2.295 205 L HA 0.610 4.964 4.340 0.023 0.000 0.285 205 L C 0.589 177.498 176.870 0.066 0.000 1.035 205 L CA -0.293 54.557 54.840 0.017 0.000 0.806 205 L CB 0.852 42.899 42.059 -0.021 0.000 1.214 205 L HN 0.058 nan 8.230 nan 0.000 0.426 206 G N 2.280 111.136 108.800 0.093 0.000 3.039 206 G HA2 -0.175 3.798 3.960 0.023 0.000 0.686 206 G HA3 -0.175 3.798 3.960 0.023 0.000 0.686 206 G C -1.333 173.634 174.900 0.111 0.000 1.066 206 G CA -0.841 44.346 45.100 0.147 0.000 0.774 206 G HN 0.720 nan 8.290 nan 0.000 0.591 207 N N 0.658 119.406 118.700 0.080 0.000 2.397 207 N HA 0.872 5.626 4.740 0.023 0.000 0.291 207 N C 0.034 175.566 175.510 0.037 0.000 1.065 207 N CA 1.233 54.316 53.050 0.056 0.000 0.884 207 N CB 1.900 40.413 38.487 0.043 0.000 1.551 207 N HN 2.173 nan 8.380 nan 0.000 0.487 208 G N 1.647 110.465 108.800 0.030 0.000 2.352 208 G HA2 0.097 4.070 3.960 0.023 0.000 0.305 208 G HA3 0.097 4.070 3.960 0.023 0.000 0.305 208 G C -0.579 174.324 174.900 0.006 0.000 1.537 208 G CA -0.676 44.431 45.100 0.011 0.000 0.959 208 G HN 0.453 nan 8.290 nan 0.000 0.668 209 K N -0.697 119.704 120.400 0.002 0.000 2.374 209 K HA 0.214 4.548 4.320 0.023 0.000 0.196 209 K C 0.377 176.970 176.600 -0.011 0.000 1.023 209 K CA 0.316 56.606 56.287 0.006 0.000 1.103 209 K CB 0.489 32.998 32.500 0.015 0.000 0.848 209 K HN 0.246 nan 8.250 nan 0.000 0.528 210 K N 0.664 121.040 120.400 -0.039 0.000 2.468 210 K HA 0.431 4.765 4.320 0.023 0.000 0.252 210 K C -1.844 174.662 176.600 -0.156 0.000 0.932 210 K CA -0.412 55.833 56.287 -0.071 0.000 0.794 210 K CB 2.024 34.506 32.500 -0.031 0.000 1.241 210 K HN -0.018 nan 8.250 nan 0.000 0.428 211 A N 3.662 126.308 122.820 -0.290 0.000 2.271 211 A HA 0.533 4.867 4.320 0.023 0.000 0.317 211 A C -1.049 176.305 177.584 -0.384 0.000 1.245 211 A CA -0.525 51.212 52.037 -0.500 0.000 0.857 211 A CB 0.433 18.722 19.000 -1.185 0.000 1.175 211 A HN 0.762 nan 8.150 nan 0.000 0.512 212 E N 1.535 121.595 120.200 -0.233 0.000 2.199 212 E HA 0.516 4.880 4.350 0.023 0.000 0.269 212 E C -1.141 175.416 176.600 -0.072 0.000 0.899 212 E CA -0.531 55.790 56.400 -0.132 0.000 0.772 212 E CB 2.046 31.799 29.700 0.089 0.000 1.155 212 E HN 0.709 nan 8.360 nan 0.000 0.408 213 Q N 3.072 122.809 119.800 -0.105 0.000 2.263 213 Q HA 0.359 4.712 4.340 0.023 0.000 0.266 213 Q C -1.455 174.617 176.000 0.120 0.000 1.002 213 Q CA -0.828 54.969 55.803 -0.011 0.000 0.790 213 Q CB 2.012 30.756 28.738 0.010 0.000 1.272 213 Q HN 0.560 nan 8.270 nan 0.000 0.435 214 W N 1.377 122.705 121.300 0.047 0.000 3.022 214 W HA 0.898 5.572 4.660 0.023 0.000 0.335 214 W C -1.879 174.648 176.519 0.013 0.000 1.133 214 W CA -1.097 56.311 57.345 0.105 0.000 1.219 214 W CB 0.956 30.560 29.460 0.241 0.000 1.409 214 W HN 0.687 nan 8.180 nan 0.000 0.507 215 A N 2.408 125.318 122.820 0.150 0.000 2.520 215 A HA 0.793 5.127 4.320 0.023 0.000 0.298 215 A C -0.699 176.951 177.584 0.110 0.000 1.051 215 A CA -0.606 51.413 52.037 -0.031 0.000 0.690 215 A CB 1.563 20.500 19.000 -0.105 0.000 1.281 215 A HN 0.728 nan 8.150 nan 0.000 0.402 216 T N -0.607 114.013 114.554 0.110 0.000 2.856 216 T HA 0.806 5.169 4.350 0.023 0.000 0.283 216 T C 0.064 174.781 174.700 0.029 0.000 1.008 216 T CA -0.157 62.013 62.100 0.116 0.000 0.997 216 T CB 1.835 70.841 68.868 0.230 0.000 0.992 216 T HN 1.642 nan 8.240 nan 0.000 0.454 217 G N 1.428 110.193 108.800 -0.059 0.000 2.542 217 G HA2 0.651 4.625 3.960 0.023 0.000 0.311 217 G HA3 0.651 4.625 3.960 0.023 0.000 0.311 217 G C -1.666 173.310 174.900 0.125 0.000 1.298 217 G CA -0.895 44.143 45.100 -0.103 0.000 0.973 217 G HN 0.712 nan 8.290 nan 0.000 0.487 218 L N 1.756 123.158 121.223 0.299 0.000 2.441 218 L HA 0.548 4.902 4.340 0.023 0.000 0.270 218 L C -0.114 176.903 176.870 0.245 0.000 0.973 218 L CA -0.545 54.480 54.840 0.308 0.000 0.842 218 L CB 2.228 44.405 42.059 0.197 0.000 1.239 218 L HN 0.784 nan 8.230 nan 0.000 0.406 219 K N 1.907 122.390 120.400 0.139 0.000 2.482 219 K HA 0.634 4.968 4.320 0.023 0.000 0.257 219 K C -1.778 174.713 176.600 -0.181 0.000 0.969 219 K CA -0.934 55.215 56.287 -0.229 0.000 0.842 219 K CB 2.466 34.493 32.500 -0.787 0.000 1.359 219 K HN 0.313 nan 8.250 nan 0.000 0.441 220 Y N 1.549 121.558 120.300 -0.486 0.000 2.363 220 Y HA 0.304 4.867 4.550 0.023 0.000 0.325 220 Y C -1.626 173.967 175.900 -0.513 0.000 0.984 220 Y CA -0.802 56.942 58.100 -0.594 0.000 1.248 220 Y CB 1.556 39.604 38.460 -0.687 0.000 1.116 220 Y HN 0.858 nan 8.280 nan 0.000 0.470 221 D N 5.173 125.090 120.400 -0.806 0.000 2.460 221 D HA 0.671 5.325 4.640 0.023 0.000 0.268 221 D C -1.341 174.578 176.300 -0.635 0.000 1.153 221 D CA 0.045 53.720 54.000 -0.541 0.000 0.929 221 D CB 0.221 40.873 40.800 -0.246 0.000 1.015 221 D HN 0.685 nan 8.370 nan 0.000 0.502 222 A N 2.463 124.798 122.820 -0.809 0.000 2.608 222 A HA 0.568 4.902 4.320 0.023 0.000 0.292 222 A C -0.033 177.331 177.584 -0.368 0.000 1.066 222 A CA -0.872 50.808 52.037 -0.594 0.000 0.676 222 A CB 0.614 19.203 19.000 -0.686 0.000 1.277 222 A HN 0.397 nan 8.150 nan 0.000 0.413 223 N N 1.669 120.237 118.700 -0.219 0.000 2.735 223 N HA -0.204 4.550 4.740 0.023 0.000 0.248 223 N C 0.132 175.535 175.510 -0.178 0.000 1.083 223 N CA 0.789 53.765 53.050 -0.124 0.000 0.703 223 N CB -1.005 37.477 38.487 -0.009 0.000 1.005 223 N HN 0.759 nan 8.380 nan 0.000 0.550 224 N N -2.283 116.249 118.700 -0.280 0.000 2.800 224 N HA -0.199 4.555 4.740 0.023 0.000 0.250 224 N C -0.797 174.396 175.510 -0.528 0.000 1.078 224 N CA 1.490 54.263 53.050 -0.463 0.000 0.804 224 N CB -1.113 36.990 38.487 -0.639 0.000 1.135 224 N HN 0.605 nan 8.380 nan 0.000 0.565 225 I N 0.047 120.482 120.570 -0.225 0.000 2.474 225 I HA 0.322 4.505 4.170 0.023 0.000 0.294 225 I C -0.460 175.665 176.117 0.014 0.000 1.005 225 I CA -0.840 60.450 61.300 -0.016 0.000 1.113 225 I CB 1.590 39.703 38.000 0.188 0.000 1.289 225 I HN -0.061 nan 8.210 nan 0.000 0.436 226 Y N 7.021 127.280 120.300 -0.069 0.000 2.488 226 Y HA 0.574 5.138 4.550 0.024 0.000 0.330 226 Y C -1.419 174.471 175.900 -0.016 0.000 1.013 226 Y CA -0.548 57.498 58.100 -0.090 0.000 1.304 226 Y CB 1.000 39.383 38.460 -0.130 0.000 1.098 226 Y HN 0.389 nan 8.280 nan 0.000 0.498 227 L N 5.533 126.630 121.223 -0.210 0.000 2.298 227 L HA 0.875 5.229 4.340 0.023 0.000 0.284 227 L C -0.290 176.422 176.870 -0.263 0.000 1.013 227 L CA -0.668 54.097 54.840 -0.126 0.000 0.824 227 L CB 1.355 43.401 42.059 -0.022 0.000 1.221 227 L HN 0.664 nan 8.230 nan 0.000 0.418 228 A N 3.139 125.854 122.820 -0.176 0.000 2.413 228 A HA 0.994 5.328 4.320 0.023 0.000 0.307 228 A C -0.951 176.651 177.584 0.030 0.000 1.087 228 A CA -0.477 51.480 52.037 -0.134 0.000 0.750 228 A CB 1.932 20.848 19.000 -0.139 0.000 1.296 228 A HN 0.717 nan 8.150 nan 0.000 0.423 229 A N 1.388 124.264 122.820 0.094 0.000 2.488 229 A HA 0.749 5.083 4.320 0.023 0.000 0.298 229 A C -1.004 176.658 177.584 0.129 0.000 1.044 229 A CA -0.581 51.520 52.037 0.107 0.000 0.693 229 A CB 1.126 20.184 19.000 0.097 0.000 1.272 229 A HN 0.850 nan 8.150 nan 0.000 0.402 230 N N 0.254 119.013 118.700 0.098 0.000 2.310 230 N HA 0.548 5.302 4.740 0.023 0.000 0.292 230 N C -1.908 173.661 175.510 0.098 0.000 1.049 230 N CA -0.297 52.795 53.050 0.071 0.000 0.849 230 N CB 2.140 40.636 38.487 0.015 0.000 1.532 230 N HN 0.656 nan 8.380 nan 0.000 0.479 231 Y N 1.349 121.614 120.300 -0.058 0.000 2.361 231 Y HA 0.728 5.292 4.550 0.023 0.000 0.337 231 Y C -0.540 175.210 175.900 -0.250 0.000 0.965 231 Y CA -0.489 57.546 58.100 -0.108 0.000 1.091 231 Y CB 1.474 39.910 38.460 -0.039 0.000 1.182 231 Y HN 0.547 nan 8.280 nan 0.000 0.450 232 G N 4.353 112.575 108.800 -0.963 0.000 2.690 232 G HA2 0.591 4.565 3.960 0.023 0.000 0.293 232 G HA3 0.591 4.565 3.960 0.023 0.000 0.293 232 G C -1.949 172.239 174.900 -1.187 0.000 1.399 232 G CA -0.963 43.483 45.100 -1.090 0.000 0.890 232 G HN 0.550 nan 8.290 nan 0.000 0.485 233 E N -0.123 119.252 120.200 -1.375 0.000 2.292 233 E HA 0.575 4.939 4.350 0.023 0.000 0.272 233 E C -0.775 175.545 176.600 -0.466 0.000 0.881 233 E CA -0.840 55.083 56.400 -0.795 0.000 0.754 233 E CB 2.613 31.987 29.700 -0.543 0.000 1.201 233 E HN 0.636 nan 8.360 nan 0.000 0.425 234 T N 0.191 114.625 114.554 -0.200 0.000 2.887 234 T HA 0.592 4.955 4.350 0.023 0.000 0.288 234 T C -0.393 174.290 174.700 -0.028 0.000 1.021 234 T CA -1.134 60.915 62.100 -0.085 0.000 1.000 234 T CB 1.420 70.250 68.868 -0.063 0.000 1.034 234 T HN 0.196 nan 8.240 nan 0.000 0.467 235 R N 2.872 123.354 120.500 -0.031 0.000 2.409 235 R HA 0.388 4.742 4.340 0.023 0.000 0.313 235 R C -0.241 175.991 176.300 -0.113 0.000 0.953 235 R CA -0.680 55.401 56.100 -0.032 0.000 0.849 235 R CB 0.858 31.163 30.300 0.008 0.000 1.171 235 R HN 0.906 nan 8.270 nan 0.000 0.458 236 N N 1.215 119.871 118.700 -0.074 0.000 2.710 236 N HA -0.251 4.502 4.740 0.023 0.000 0.249 236 N C 0.176 175.478 175.510 -0.348 0.000 1.059 236 N CA 1.278 54.261 53.050 -0.112 0.000 0.720 236 N CB -0.760 37.659 38.487 -0.114 0.000 0.983 236 N HN 0.788 nan 8.380 nan 0.000 0.544 237 A N -1.472 121.209 122.820 -0.232 0.000 1.933 237 A HA 0.167 4.500 4.320 0.023 0.000 0.198 237 A C 0.783 178.411 177.584 0.073 0.000 1.617 237 A CA 0.498 52.378 52.037 -0.262 0.000 1.039 237 A CB 0.219 19.075 19.000 -0.240 0.000 1.066 237 A HN 0.187 nan 8.150 nan 0.000 0.484 238 T N 4.493 119.114 114.554 0.112 0.000 2.769 238 T HA 0.366 4.730 4.350 0.023 0.000 0.293 238 T C -2.677 172.097 174.700 0.123 0.000 0.931 238 T CA -0.615 61.513 62.100 0.046 0.000 1.139 238 T CB 0.692 69.570 68.868 0.016 0.000 0.881 238 T HN 0.237 nan 8.240 nan 0.000 0.532 239 P HA 0.263 nan 4.420 nan 0.000 0.271 239 P C -0.459 176.686 177.300 -0.258 0.000 1.233 239 P CA -0.279 62.686 63.100 -0.225 0.000 0.764 239 P CB 0.169 31.687 31.700 -0.305 0.000 0.825 240 I N -0.034 120.406 120.570 -0.216 0.000 2.785 240 I HA 0.732 4.916 4.170 0.023 0.000 0.302 240 I C -0.864 175.174 176.117 -0.132 0.000 1.069 240 I CA -0.791 60.434 61.300 -0.126 0.000 1.045 240 I CB 2.651 40.617 38.000 -0.055 0.000 1.236 240 I HN 0.034 nan 8.210 nan 0.000 0.429 241 T N 2.986 117.494 114.554 -0.076 0.000 3.031 241 T HA 0.269 4.632 4.350 0.023 0.000 0.305 241 T C -0.662 174.025 174.700 -0.021 0.000 0.985 241 T CA -0.508 61.554 62.100 -0.065 0.000 1.008 241 T CB 0.814 69.639 68.868 -0.072 0.000 1.005 241 T HN 0.661 nan 8.240 nan 0.000 0.444 242 N N 2.737 121.435 118.700 -0.003 0.000 2.401 242 N HA 0.114 4.868 4.740 0.023 0.000 0.255 242 N C 0.852 176.383 175.510 0.035 0.000 1.110 242 N CA -0.115 52.964 53.050 0.049 0.000 0.949 242 N CB 0.797 39.324 38.487 0.067 0.000 1.110 242 N HN 0.531 nan 8.380 nan 0.000 0.490 243 K N 2.740 123.143 120.400 0.005 0.000 2.366 243 K HA -0.009 4.324 4.320 0.023 0.000 0.198 243 K C 0.969 177.471 176.600 -0.163 0.000 1.044 243 K CA 0.812 57.032 56.287 -0.112 0.000 0.973 243 K CB 0.217 32.595 32.500 -0.203 0.000 0.767 243 K HN 0.447 nan 8.250 nan 0.000 0.475 244 F N 0.683 120.629 119.950 -0.008 0.000 2.234 244 F HA -0.114 4.427 4.527 0.024 0.000 0.296 244 F C 2.558 178.354 175.800 -0.007 0.000 1.089 244 F CA 1.239 59.236 58.000 -0.005 0.000 1.343 244 F CB -0.170 38.829 39.000 -0.002 0.000 1.040 244 F HN 0.029 nan 8.300 nan 0.000 0.498 245 T N -4.313 110.344 114.554 0.171 0.000 3.023 245 T HA 0.182 4.545 4.350 0.023 0.000 0.253 245 T C 0.281 175.005 174.700 0.041 0.000 1.038 245 T CA -0.096 62.059 62.100 0.091 0.000 0.962 245 T CB -0.754 68.158 68.868 0.074 0.000 1.018 245 T HN 0.204 nan 8.240 nan 0.000 0.521 246 N N 1.409 120.123 118.700 0.023 0.000 2.641 246 N HA -0.122 4.632 4.740 0.023 0.000 0.267 246 N C -1.264 174.239 175.510 -0.011 0.000 1.087 246 N CA 0.751 53.797 53.050 -0.007 0.000 0.731 246 N CB -0.981 37.499 38.487 -0.013 0.000 0.886 246 N HN 0.480 nan 8.380 nan 0.000 0.547 247 T N 0.129 114.675 114.554 -0.015 0.000 2.848 247 T HA 0.582 4.946 4.350 0.023 0.000 0.285 247 T C -0.212 174.453 174.700 -0.057 0.000 0.995 247 T CA -0.642 61.442 62.100 -0.027 0.000 0.970 247 T CB 1.839 70.701 68.868 -0.009 0.000 0.976 247 T HN 0.064 nan 8.240 nan 0.000 0.441 248 S N 0.990 116.640 115.700 -0.083 0.000 2.578 248 S HA 0.987 5.470 4.470 0.023 0.000 0.301 248 S C 0.495 174.981 174.600 -0.190 0.000 1.091 248 S CA -0.268 57.844 58.200 -0.146 0.000 1.032 248 S CB 1.831 64.939 63.200 -0.152 0.000 1.064 248 S HN 1.210 nan 8.310 nan 0.000 0.508 249 G N 0.715 109.310 108.800 -0.342 0.000 2.513 249 G HA2 0.377 4.351 3.960 0.023 0.000 0.182 249 G HA3 0.377 4.351 3.960 0.023 0.000 0.182 249 G C -2.068 172.370 174.900 -0.769 0.000 1.190 249 G CA -0.672 44.160 45.100 -0.448 0.000 0.987 249 G HN 0.510 nan 8.290 nan 0.000 0.479 250 F N 0.572 120.516 119.950 -0.009 0.000 2.629 250 F HA 0.768 5.308 4.527 0.021 0.000 0.316 250 F C 0.514 176.305 175.800 -0.015 0.000 1.081 250 F CA -0.380 57.610 58.000 -0.016 0.000 0.954 250 F CB 2.367 41.373 39.000 0.011 0.000 1.337 250 F HN 0.727 nan 8.300 nan 0.000 0.474 251 A N 1.250 124.183 122.820 0.189 0.000 2.301 251 A HA 0.355 4.688 4.320 0.023 0.000 0.298 251 A C 0.599 178.235 177.584 0.087 0.000 1.185 251 A CA -0.594 51.502 52.037 0.099 0.000 0.830 251 A CB 0.236 19.273 19.000 0.061 0.000 1.112 251 A HN 0.829 nan 8.150 nan 0.000 0.508 252 N N 0.775 119.514 118.700 0.064 0.000 2.244 252 N HA -0.065 4.688 4.740 0.023 0.000 0.183 252 N C 0.247 175.777 175.510 0.033 0.000 1.016 252 N CA 1.294 54.372 53.050 0.047 0.000 0.866 252 N CB 0.043 38.555 38.487 0.042 0.000 0.980 252 N HN 0.724 nan 8.380 nan 0.000 0.430 253 K N 0.501 120.920 120.400 0.032 0.000 2.565 253 K HA 0.175 4.509 4.320 0.023 0.000 0.251 253 K C -1.433 175.175 176.600 0.013 0.000 0.956 253 K CA -0.349 55.954 56.287 0.026 0.000 0.809 253 K CB 1.506 34.029 32.500 0.038 0.000 1.267 253 K HN -0.009 nan 8.250 nan 0.000 0.438 254 T N 0.329 114.874 114.554 -0.015 0.000 2.907 254 T HA 0.481 4.845 4.350 0.023 0.000 0.292 254 T C -0.740 173.902 174.700 -0.097 0.000 1.043 254 T CA -0.829 61.249 62.100 -0.037 0.000 1.003 254 T CB 1.865 70.713 68.868 -0.033 0.000 1.084 254 T HN 0.516 nan 8.240 nan 0.000 0.483 255 Q N 1.495 121.239 119.800 -0.092 0.000 2.290 255 Q HA 0.392 4.746 4.340 0.023 0.000 0.269 255 Q C -1.568 174.345 176.000 -0.145 0.000 1.016 255 Q CA -0.842 54.872 55.803 -0.149 0.000 0.754 255 Q CB 1.803 30.532 28.738 -0.015 0.000 1.247 255 Q HN 0.664 nan 8.270 nan 0.000 0.451 256 D N 2.054 122.289 120.400 -0.275 0.000 2.375 256 D HA 0.437 5.091 4.640 0.023 0.000 0.247 256 D C -0.795 175.433 176.300 -0.120 0.000 1.061 256 D CA -0.437 53.448 54.000 -0.191 0.000 0.834 256 D CB 2.512 43.190 40.800 -0.204 0.000 1.247 256 D HN 0.114 nan 8.370 nan 0.000 0.489 257 V N 2.872 122.750 119.914 -0.060 0.000 2.483 257 V HA 0.334 4.467 4.120 0.023 0.000 0.297 257 V C -0.616 175.426 176.094 -0.087 0.000 1.027 257 V CA -0.731 61.582 62.300 0.022 0.000 0.855 257 V CB 2.076 33.958 31.823 0.100 0.000 0.995 257 V HN 0.373 nan 8.190 nan 0.000 0.424 258 L N 6.292 127.498 121.223 -0.028 0.000 2.356 258 L HA 0.679 5.033 4.340 0.023 0.000 0.277 258 L C -0.781 176.105 176.870 0.028 0.000 0.996 258 L CA -0.295 54.514 54.840 -0.052 0.000 0.822 258 L CB 1.852 43.887 42.059 -0.039 0.000 1.256 258 L HN 0.545 nan 8.230 nan 0.000 0.413 259 L N 4.380 125.626 121.223 0.038 0.000 2.439 259 L HA 0.675 5.029 4.340 0.023 0.000 0.270 259 L C -0.817 176.109 176.870 0.093 0.000 0.972 259 L CA -0.601 54.293 54.840 0.090 0.000 0.836 259 L CB 2.566 44.709 42.059 0.140 0.000 1.255 259 L HN 0.176 nan 8.230 nan 0.000 0.404 260 V N 2.058 122.031 119.914 0.100 0.000 2.638 260 V HA 0.806 4.940 4.120 0.023 0.000 0.306 260 V C -0.417 175.757 176.094 0.133 0.000 1.052 260 V CA -0.503 61.875 62.300 0.130 0.000 0.885 260 V CB 1.969 33.891 31.823 0.164 0.000 0.999 260 V HN 0.792 nan 8.190 nan 0.000 0.424 261 A N 4.728 127.636 122.820 0.146 0.000 2.340 261 A HA 0.829 5.163 4.320 0.023 0.000 0.297 261 A C -0.702 176.979 177.584 0.163 0.000 1.195 261 A CA -0.516 51.605 52.037 0.140 0.000 0.769 261 A CB 1.095 20.163 19.000 0.113 0.000 1.163 261 A HN 0.773 nan 8.150 nan 0.000 0.472 262 Q N 0.767 120.680 119.800 0.188 0.000 2.372 262 Q HA 0.514 4.867 4.340 0.023 0.000 0.273 262 Q C -1.954 174.138 176.000 0.152 0.000 1.078 262 Q CA -0.613 55.286 55.803 0.160 0.000 0.806 262 Q CB 3.060 31.867 28.738 0.115 0.000 1.332 262 Q HN 0.750 nan 8.270 nan 0.000 0.435 263 Y N 1.001 121.269 120.300 -0.053 0.000 2.485 263 Y HA 0.354 4.918 4.550 0.023 0.000 0.345 263 Y C -1.073 174.661 175.900 -0.276 0.000 0.998 263 Y CA -0.706 57.273 58.100 -0.201 0.000 1.059 263 Y CB 2.109 40.371 38.460 -0.329 0.000 1.234 263 Y HN 0.514 nan 8.280 nan 0.000 0.461 264 Q N 4.615 123.907 119.800 -0.847 0.000 2.368 264 Q HA 0.406 4.759 4.340 0.023 0.000 0.263 264 Q C -2.005 173.581 176.000 -0.690 0.000 1.009 264 Q CA -0.292 55.164 55.803 -0.579 0.000 0.818 264 Q CB 0.315 28.786 28.738 -0.445 0.000 1.239 264 Q HN 0.548 nan 8.270 nan 0.000 0.464 265 F N 1.779 121.579 119.950 -0.249 0.000 2.389 265 F HA 0.184 4.725 4.527 0.022 0.000 0.337 265 F C 1.301 176.896 175.800 -0.342 0.000 1.112 265 F CA -0.169 57.676 58.000 -0.257 0.000 1.192 265 F CB 0.940 39.626 39.000 -0.523 0.000 1.185 265 F HN 0.594 nan 8.300 nan 0.000 0.552 266 D N 1.504 121.932 120.400 0.047 0.000 2.310 266 D HA -0.151 4.503 4.640 0.023 0.000 0.212 266 D C 1.796 178.137 176.300 0.069 0.000 0.965 266 D CA 1.251 55.272 54.000 0.036 0.000 0.879 266 D CB -0.132 40.737 40.800 0.115 0.000 0.921 266 D HN 0.524 nan 8.370 nan 0.000 0.510 267 F N -1.528 118.500 119.950 0.129 0.000 2.789 267 F HA 0.435 4.975 4.527 0.023 0.000 0.300 267 F C 1.540 177.362 175.800 0.037 0.000 1.132 267 F CA 0.394 58.450 58.000 0.092 0.000 1.404 267 F CB 0.301 39.367 39.000 0.110 0.000 1.114 267 F HN -0.043 nan 8.300 nan 0.000 0.584 268 G N 0.651 109.269 108.800 -0.303 0.000 2.617 268 G HA2 -0.169 3.804 3.960 0.023 0.000 0.197 268 G HA3 -0.169 3.804 3.960 0.023 0.000 0.197 268 G C -0.366 174.355 174.900 -0.299 0.000 1.017 268 G CA -0.235 44.652 45.100 -0.356 0.000 0.713 268 G HN 0.312 nan 8.290 nan 0.000 0.481 269 L N 1.946 123.008 121.223 -0.268 0.000 2.416 269 L HA 0.714 5.067 4.340 0.023 0.000 0.272 269 L C 0.706 177.658 176.870 0.137 0.000 1.161 269 L CA -0.007 54.872 54.840 0.066 0.000 0.845 269 L CB 0.805 42.975 42.059 0.185 0.000 1.119 269 L HN 0.319 nan 8.230 nan 0.000 0.464 270 R N 5.890 126.505 120.500 0.191 0.000 2.487 270 R HA 0.459 4.812 4.340 0.023 0.000 0.288 270 R C -2.705 173.713 176.300 0.196 0.000 1.394 270 R CA -1.662 54.544 56.100 0.176 0.000 1.155 270 R CB 1.135 31.526 30.300 0.153 0.000 1.156 270 R HN 0.418 nan 8.270 nan 0.000 0.553 271 P HA 0.078 nan 4.420 nan 0.000 0.272 271 P C -1.108 176.302 177.300 0.182 0.000 1.230 271 P CA -0.214 63.026 63.100 0.233 0.000 0.788 271 P CB 1.279 33.155 31.700 0.293 0.000 0.949 272 S N 1.790 117.594 115.700 0.174 0.000 2.668 272 S HA 0.605 5.088 4.470 0.023 0.000 0.277 272 S C -1.406 173.299 174.600 0.174 0.000 1.170 272 S CA -0.602 57.694 58.200 0.160 0.000 0.994 272 S CB 0.080 63.365 63.200 0.142 0.000 1.051 272 S HN 0.129 nan 8.310 nan 0.000 0.484 273 I N 3.760 124.431 120.570 0.170 0.000 2.436 273 I HA 0.761 4.944 4.170 0.023 0.000 0.289 273 I C 0.148 176.375 176.117 0.183 0.000 1.010 273 I CA -0.544 60.865 61.300 0.182 0.000 1.098 273 I CB 1.026 39.125 38.000 0.164 0.000 1.266 273 I HN 0.779 nan 8.210 nan 0.000 0.434 274 A N 5.933 128.876 122.820 0.205 0.000 2.556 274 A HA 0.818 5.151 4.320 0.023 0.000 0.294 274 A C -2.134 175.536 177.584 0.144 0.000 1.091 274 A CA -0.536 51.599 52.037 0.165 0.000 0.704 274 A CB 2.391 21.476 19.000 0.141 0.000 1.300 274 A HN 0.600 nan 8.150 nan 0.000 0.406 275 Y N 0.330 120.539 120.300 -0.151 0.000 2.421 275 Y HA 0.655 5.219 4.550 0.024 0.000 0.339 275 Y C -0.796 174.821 175.900 -0.472 0.000 0.996 275 Y CA -0.233 57.613 58.100 -0.424 0.000 1.046 275 Y CB 2.269 40.496 38.460 -0.388 0.000 1.226 275 Y HN 0.647 nan 8.280 nan 0.000 0.445 276 T N 6.784 120.509 114.554 -1.383 0.000 2.879 276 T HA 0.432 4.795 4.350 0.023 0.000 0.290 276 T C -1.476 172.533 174.700 -1.152 0.000 0.993 276 T CA -0.943 60.485 62.100 -1.120 0.000 0.975 276 T CB 1.344 69.593 68.868 -1.031 0.000 0.981 276 T HN 0.561 nan 8.240 nan 0.000 0.439 277 K N 1.726 121.676 120.400 -0.750 0.000 2.507 277 K HA 0.592 4.926 4.320 0.023 0.000 0.251 277 K C -1.387 175.078 176.600 -0.225 0.000 0.943 277 K CA -0.533 55.476 56.287 -0.464 0.000 0.794 277 K CB 1.609 33.881 32.500 -0.380 0.000 1.188 277 K HN 0.566 nan 8.250 nan 0.000 0.428 278 S N 4.334 119.951 115.700 -0.137 0.000 2.774 278 S HA 0.335 4.819 4.470 0.023 0.000 0.297 278 S C -1.579 173.008 174.600 -0.022 0.000 1.143 278 S CA -0.885 57.277 58.200 -0.063 0.000 1.090 278 S CB 0.368 63.555 63.200 -0.021 0.000 1.019 278 S HN 0.592 nan 8.310 nan 0.000 0.482 279 K N 2.902 123.292 120.400 -0.016 0.000 2.235 279 K HA 0.811 5.144 4.320 0.023 0.000 0.266 279 K C -0.453 176.154 176.600 0.011 0.000 0.980 279 K CA -0.856 55.434 56.287 0.006 0.000 0.849 279 K CB 1.708 34.217 32.500 0.014 0.000 1.098 279 K HN 0.409 nan 8.250 nan 0.000 0.445 280 A N 3.993 126.826 122.820 0.022 0.000 2.289 280 A HA 0.367 4.701 4.320 0.023 0.000 0.298 280 A C -0.740 176.860 177.584 0.027 0.000 1.208 280 A CA -0.702 51.350 52.037 0.025 0.000 0.845 280 A CB 0.439 19.458 19.000 0.032 0.000 1.125 280 A HN 0.812 nan 8.150 nan 0.000 0.517 281 K N 1.175 121.591 120.400 0.027 0.000 2.281 281 K HA 0.465 4.799 4.320 0.023 0.000 0.242 281 K C -0.870 175.748 176.600 0.031 0.000 0.971 281 K CA -0.872 55.433 56.287 0.029 0.000 0.834 281 K CB 1.241 33.760 32.500 0.032 0.000 1.181 281 K HN 0.638 nan 8.250 nan 0.000 0.435 282 D N -0.122 120.296 120.400 0.029 0.000 2.911 282 D HA -0.139 4.515 4.640 0.023 0.000 0.227 282 D C -0.508 175.810 176.300 0.029 0.000 1.164 282 D CA 0.663 54.681 54.000 0.028 0.000 0.782 282 D CB -1.600 39.218 40.800 0.031 0.000 1.094 282 D HN 0.116 nan 8.370 nan 0.000 0.425 283 V N 1.837 121.768 119.914 0.028 0.000 2.479 283 V HA -0.014 4.120 4.120 0.023 0.000 0.281 283 V C 1.211 177.318 176.094 0.023 0.000 1.031 283 V CA -0.280 62.037 62.300 0.028 0.000 1.038 283 V CB 0.977 32.817 31.823 0.027 0.000 0.981 283 V HN 0.095 nan 8.190 nan 0.000 0.478 284 E N 4.766 124.980 120.200 0.024 0.000 2.328 284 E HA 0.276 4.639 4.350 0.023 0.000 0.265 284 E C 1.035 177.643 176.600 0.014 0.000 1.057 284 E CA 0.603 57.014 56.400 0.019 0.000 0.916 284 E CB 0.396 30.109 29.700 0.022 0.000 0.993 284 E HN 0.990 nan 8.360 nan 0.000 0.446 285 G N 3.209 112.014 108.800 0.009 0.000 2.339 285 G HA2 -0.274 3.699 3.960 0.023 0.000 0.209 285 G HA3 -0.274 3.699 3.960 0.023 0.000 0.209 285 G C 0.731 175.629 174.900 -0.004 0.000 1.015 285 G CA 0.115 45.216 45.100 0.002 0.000 0.635 285 G HN 0.519 nan 8.290 nan 0.000 0.499 286 I N -0.471 120.100 120.570 0.001 0.000 3.534 286 I HA 0.556 4.740 4.170 0.023 0.000 0.251 286 I C 2.143 178.263 176.117 0.004 0.000 1.136 286 I CA 1.175 62.474 61.300 -0.002 0.000 1.475 286 I CB 0.421 38.423 38.000 0.003 0.000 1.526 286 I HN 1.035 nan 8.210 nan 0.000 0.454 287 G N 0.593 109.400 108.800 0.012 0.000 2.261 287 G HA2 -0.169 3.804 3.960 0.023 0.000 0.228 287 G HA3 -0.169 3.804 3.960 0.023 0.000 0.228 287 G C -0.994 173.918 174.900 0.020 0.000 2.090 287 G CA -0.292 44.818 45.100 0.016 0.000 1.588 287 G HN 0.269 nan 8.290 nan 0.000 0.520 288 D N 0.983 121.395 120.400 0.020 0.000 2.408 288 D HA 0.609 5.262 4.640 0.023 0.000 0.243 288 D C -0.079 176.236 176.300 0.025 0.000 1.075 288 D CA 0.275 54.289 54.000 0.024 0.000 0.832 288 D CB 2.100 42.915 40.800 0.025 0.000 1.162 288 D HN 1.018 nan 8.370 nan 0.000 0.515 289 V N -0.464 119.468 119.914 0.029 0.000 2.808 289 V HA 0.493 4.627 4.120 0.023 0.000 0.308 289 V C -0.779 175.336 176.094 0.036 0.000 1.099 289 V CA -1.102 61.218 62.300 0.034 0.000 0.920 289 V CB 2.363 34.210 31.823 0.040 0.000 1.014 289 V HN 0.259 nan 8.190 nan 0.000 0.425 290 D N 3.398 123.820 120.400 0.037 0.000 2.325 290 D HA 0.396 5.049 4.640 0.023 0.000 0.251 290 D C 0.872 177.200 176.300 0.046 0.000 1.196 290 D CA 0.054 54.074 54.000 0.033 0.000 0.866 290 D CB 2.471 43.288 40.800 0.028 0.000 1.101 290 D HN 0.539 nan 8.370 nan 0.000 0.476 291 L N 1.790 123.042 121.223 0.049 0.000 2.068 291 L HA 0.009 4.363 4.340 0.023 0.000 0.204 291 L C 0.653 177.579 176.870 0.092 0.000 1.076 291 L CA 0.818 55.702 54.840 0.074 0.000 0.753 291 L CB 0.221 42.335 42.059 0.092 0.000 0.910 291 L HN 0.146 nan 8.230 nan 0.000 0.439 292 V N -0.037 119.919 119.914 0.071 0.000 2.577 292 V HA 0.431 4.564 4.120 0.023 0.000 0.303 292 V C -1.192 174.883 176.094 -0.032 0.000 1.042 292 V CA -0.679 61.677 62.300 0.092 0.000 0.872 292 V CB 1.693 33.593 31.823 0.128 0.000 0.998 292 V HN 0.236 nan 8.190 nan 0.000 0.423 293 N N 4.041 122.731 118.700 -0.016 0.000 2.616 293 N HA 0.569 5.323 4.740 0.023 0.000 0.281 293 N C -1.387 174.067 175.510 -0.094 0.000 1.145 293 N CA -0.473 52.478 53.050 -0.166 0.000 0.919 293 N CB 1.591 40.031 38.487 -0.080 0.000 1.509 293 N HN 0.721 nan 8.380 nan 0.000 0.537 294 Y N 0.667 120.746 120.300 -0.369 0.000 2.713 294 Y HA 0.698 5.262 4.550 0.023 0.000 0.335 294 Y C -1.941 173.733 175.900 -0.376 0.000 1.222 294 Y CA -1.352 56.560 58.100 -0.312 0.000 1.061 294 Y CB 0.748 38.945 38.460 -0.439 0.000 1.314 294 Y HN 0.115 nan 8.280 nan 0.000 0.453 295 F N 1.417 121.452 119.950 0.142 0.000 2.480 295 F HA 0.514 5.055 4.527 0.023 0.000 0.329 295 F C -0.002 175.912 175.800 0.189 0.000 1.091 295 F CA -0.698 57.392 58.000 0.150 0.000 0.972 295 F CB 1.964 41.036 39.000 0.120 0.000 1.150 295 F HN 0.538 nan 8.300 nan 0.000 0.467 296 E N 2.631 123.049 120.200 0.364 0.000 2.176 296 E HA 0.548 4.912 4.350 0.023 0.000 0.267 296 E C -1.847 174.900 176.600 0.244 0.000 0.893 296 E CA -0.456 56.105 56.400 0.269 0.000 0.761 296 E CB 2.031 31.923 29.700 0.321 0.000 1.133 296 E HN 0.439 nan 8.360 nan 0.000 0.409 297 V N 3.336 123.386 119.914 0.228 0.000 2.482 297 V HA 0.782 4.916 4.120 0.023 0.000 0.295 297 V C 0.216 176.473 176.094 0.271 0.000 1.026 297 V CA -0.322 62.129 62.300 0.251 0.000 0.856 297 V CB 1.522 33.511 31.823 0.278 0.000 1.001 297 V HN 0.756 nan 8.190 nan 0.000 0.424 298 G N 2.958 111.898 108.800 0.234 0.000 2.608 298 G HA2 0.893 4.867 3.960 0.023 0.000 0.291 298 G HA3 0.893 4.867 3.960 0.023 0.000 0.291 298 G C -1.584 173.437 174.900 0.201 0.000 1.425 298 G CA -0.036 45.204 45.100 0.234 0.000 0.787 298 G HN 1.192 nan 8.290 nan 0.000 0.484 299 A N -0.433 122.507 122.820 0.200 0.000 2.547 299 A HA 0.856 5.190 4.320 0.023 0.000 0.297 299 A C -0.647 177.044 177.584 0.179 0.000 1.056 299 A CA -0.503 51.643 52.037 0.182 0.000 0.688 299 A CB 1.806 20.914 19.000 0.179 0.000 1.282 299 A HN 1.035 nan 8.150 nan 0.000 0.400 300 T N 1.750 116.380 114.554 0.128 0.000 2.786 300 T HA 0.459 4.823 4.350 0.023 0.000 0.283 300 T C -1.144 173.538 174.700 -0.029 0.000 0.992 300 T CA 0.007 62.127 62.100 0.033 0.000 0.954 300 T CB 0.555 69.352 68.868 -0.118 0.000 0.934 300 T HN 0.498 nan 8.240 nan 0.000 0.440 301 Y N 3.337 123.520 120.300 -0.196 0.000 2.341 301 Y HA 0.474 5.038 4.550 0.022 0.000 0.340 301 Y C -1.157 174.480 175.900 -0.437 0.000 0.997 301 Y CA -1.039 56.906 58.100 -0.259 0.000 1.149 301 Y CB 0.516 38.808 38.460 -0.281 0.000 1.171 301 Y HN 0.598 nan 8.280 nan 0.000 0.494 302 Y N 7.132 127.019 120.300 -0.688 0.000 2.367 302 Y HA 0.191 4.754 4.550 0.022 0.000 0.342 302 Y C 0.179 175.653 175.900 -0.710 0.000 0.979 302 Y CA -0.408 57.397 58.100 -0.491 0.000 1.161 302 Y CB 0.420 38.712 38.460 -0.280 0.000 1.155 302 Y HN 0.698 nan 8.280 nan 0.000 0.503 303 F N 1.173 121.060 119.950 -0.106 0.000 2.128 303 F HA -0.135 4.405 4.527 0.022 0.000 0.295 303 F C 0.950 176.765 175.800 0.027 0.000 1.100 303 F CA 1.067 59.065 58.000 -0.003 0.000 1.260 303 F CB -0.132 38.947 39.000 0.132 0.000 1.009 303 F HN 0.551 nan 8.300 nan 0.000 0.476 304 N N -1.453 117.406 118.700 0.265 0.000 3.680 304 N HA 0.155 4.909 4.740 0.023 0.000 0.336 304 N C -0.025 175.561 175.510 0.128 0.000 1.502 304 N CA -0.630 52.511 53.050 0.151 0.000 0.658 304 N CB 0.178 38.751 38.487 0.143 0.000 3.070 304 N HN -0.223 nan 8.380 nan 0.000 0.554 305 K N -0.623 119.823 120.400 0.076 0.000 2.400 305 K HA 0.262 4.596 4.320 0.023 0.000 0.194 305 K C 0.274 176.903 176.600 0.049 0.000 1.033 305 K CA 0.666 56.975 56.287 0.036 0.000 1.021 305 K CB -0.177 32.322 32.500 -0.001 0.000 0.808 305 K HN 0.404 nan 8.250 nan 0.000 0.505 306 N N -0.628 118.116 118.700 0.073 0.000 2.460 306 N HA 0.071 4.825 4.740 0.023 0.000 0.193 306 N C -0.252 175.281 175.510 0.038 0.000 1.080 306 N CA -0.031 53.009 53.050 -0.017 0.000 0.869 306 N CB 0.488 38.964 38.487 -0.018 0.000 1.201 306 N HN -0.072 nan 8.380 nan 0.000 0.457 307 M N 0.996 120.716 119.600 0.200 0.000 2.383 307 M HA 0.448 4.942 4.480 0.023 0.000 0.325 307 M C -1.462 175.115 176.300 0.462 0.000 1.092 307 M CA -0.642 54.829 55.300 0.286 0.000 0.961 307 M CB 1.644 34.352 32.600 0.181 0.000 1.672 307 M HN 0.081 nan 8.290 nan 0.000 0.438 308 S N 1.386 117.334 115.700 0.413 0.000 2.535 308 S HA 0.884 5.368 4.470 0.023 0.000 0.272 308 S C -0.975 173.822 174.600 0.328 0.000 1.149 308 S CA -0.763 57.611 58.200 0.291 0.000 0.888 308 S CB 1.345 64.484 63.200 -0.101 0.000 1.110 308 S HN 0.818 nan 8.310 nan 0.000 0.463 309 T N 0.081 114.811 114.554 0.295 0.000 2.863 309 T HA 0.825 5.189 4.350 0.023 0.000 0.285 309 T C -0.948 173.851 174.700 0.165 0.000 1.009 309 T CA -0.749 61.478 62.100 0.212 0.000 0.989 309 T CB 1.064 70.104 68.868 0.287 0.000 1.004 309 T HN 1.347 nan 8.240 nan 0.000 0.455 310 Y N -0.659 119.680 120.300 0.064 0.000 2.571 310 Y HA 0.787 5.350 4.550 0.020 0.000 0.341 310 Y C -1.735 174.229 175.900 0.106 0.000 1.076 310 Y CA -1.648 56.485 58.100 0.055 0.000 1.029 310 Y CB 0.992 39.461 38.460 0.014 0.000 1.308 310 Y HN 0.547 nan 8.280 nan 0.000 0.461 311 V N 2.358 122.440 119.914 0.279 0.000 2.604 311 V HA 0.486 4.620 4.120 0.023 0.000 0.305 311 V C -1.309 174.994 176.094 0.348 0.000 1.043 311 V CA -0.500 61.956 62.300 0.260 0.000 0.888 311 V CB 1.708 33.638 31.823 0.179 0.000 0.995 311 V HN 0.836 nan 8.190 nan 0.000 0.429 312 D N 2.430 123.069 120.400 0.398 0.000 2.575 312 D HA 0.301 4.954 4.640 0.023 0.000 0.250 312 D C -1.738 174.854 176.300 0.487 0.000 1.279 312 D CA -0.297 53.959 54.000 0.427 0.000 0.925 312 D CB 1.474 42.532 40.800 0.430 0.000 1.261 312 D HN 0.456 nan 8.370 nan 0.000 0.567 313 Y N 4.922 125.363 120.300 0.235 0.000 2.335 313 Y HA 0.500 5.064 4.550 0.022 0.000 0.338 313 Y C -1.052 174.879 175.900 0.052 0.000 0.977 313 Y CA -1.051 57.136 58.100 0.145 0.000 1.114 313 Y CB 0.806 39.336 38.460 0.116 0.000 1.182 313 Y HN 0.237 nan 8.280 nan 0.000 0.463 314 I N 8.478 128.674 120.570 -0.624 0.000 2.328 314 I HA 0.245 4.429 4.170 0.023 0.000 0.287 314 I C -0.319 175.264 176.117 -0.890 0.000 1.012 314 I CA -0.733 60.098 61.300 -0.781 0.000 1.195 314 I CB 1.033 38.366 38.000 -1.113 0.000 1.350 314 I HN 0.622 nan 8.210 nan 0.000 0.464 315 I N 5.532 125.756 120.570 -0.577 0.000 2.227 315 I HA 0.105 4.288 4.170 0.023 0.000 0.297 315 I C 0.684 176.751 176.117 -0.083 0.000 1.173 315 I CA -0.282 60.837 61.300 -0.301 0.000 1.356 315 I CB -0.523 37.456 38.000 -0.035 0.000 1.485 315 I HN 0.423 nan 8.210 nan 0.000 0.604 316 N N 4.683 123.282 118.700 -0.168 0.000 2.438 316 N HA -0.003 4.750 4.740 0.023 0.000 0.267 316 N C 0.847 176.376 175.510 0.032 0.000 1.222 316 N CA 0.302 53.298 53.050 -0.091 0.000 0.930 316 N CB 0.847 39.259 38.487 -0.125 0.000 1.083 316 N HN 0.381 nan 8.380 nan 0.000 0.476 317 Q N 2.529 122.378 119.800 0.081 0.000 2.360 317 Q HA 0.169 4.523 4.340 0.023 0.000 0.202 317 Q C 0.048 176.092 176.000 0.075 0.000 0.915 317 Q CA -0.028 55.841 55.803 0.109 0.000 0.943 317 Q CB 0.515 29.348 28.738 0.158 0.000 1.064 317 Q HN 0.592 nan 8.270 nan 0.000 0.511 318 I N 4.054 124.659 120.570 0.058 0.000 2.587 318 I HA -0.061 4.123 4.170 0.023 0.000 0.284 318 I C 0.572 176.725 176.117 0.059 0.000 1.134 318 I CA -0.019 61.316 61.300 0.059 0.000 1.410 318 I CB -0.027 38.013 38.000 0.066 0.000 1.392 318 I HN 0.118 nan 8.210 nan 0.000 0.545 319 D N 4.347 124.783 120.400 0.060 0.000 2.312 319 D HA 0.063 4.717 4.640 0.023 0.000 0.248 319 D C 0.840 177.179 176.300 0.065 0.000 1.086 319 D CA -0.564 53.471 54.000 0.059 0.000 0.948 319 D CB 0.958 41.792 40.800 0.056 0.000 1.162 319 D HN 0.477 nan 8.370 nan 0.000 0.446 320 S N -0.562 115.177 115.700 0.065 0.000 2.603 320 S HA -0.084 4.399 4.470 0.023 0.000 0.229 320 S C 0.327 174.985 174.600 0.097 0.000 0.972 320 S CA -0.001 58.246 58.200 0.077 0.000 0.935 320 S CB -0.210 63.031 63.200 0.068 0.000 0.769 320 S HN 0.421 nan 8.310 nan 0.000 0.536 321 D N 1.855 122.302 120.400 0.079 0.000 2.358 321 D HA 0.128 4.781 4.640 0.023 0.000 0.224 321 D C -0.098 176.245 176.300 0.071 0.000 1.123 321 D CA -0.073 53.969 54.000 0.069 0.000 0.833 321 D CB -0.321 40.505 40.800 0.043 0.000 0.946 321 D HN 0.369 nan 8.370 nan 0.000 0.505 322 N N 1.978 120.738 118.700 0.100 0.000 2.440 322 N HA -0.063 4.690 4.740 0.023 0.000 0.265 322 N C 1.159 176.757 175.510 0.147 0.000 1.239 322 N CA 0.081 53.194 53.050 0.105 0.000 0.909 322 N CB 0.834 39.385 38.487 0.106 0.000 1.066 322 N HN -0.121 nan 8.380 nan 0.000 0.474 323 K N 3.666 124.113 120.400 0.079 0.000 2.283 323 K HA -0.043 4.291 4.320 0.023 0.000 0.202 323 K C 1.606 178.290 176.600 0.140 0.000 1.048 323 K CA 0.632 56.933 56.287 0.023 0.000 0.948 323 K CB 0.119 32.603 32.500 -0.026 0.000 0.742 323 K HN 0.592 nan 8.250 nan 0.000 0.458 324 L N -0.427 120.905 121.223 0.181 0.000 2.179 324 L HA -0.002 4.352 4.340 0.023 0.000 0.208 324 L C 1.137 178.176 176.870 0.282 0.000 1.096 324 L CA 0.905 55.869 54.840 0.207 0.000 0.779 324 L CB -0.173 41.949 42.059 0.106 0.000 0.922 324 L HN 0.408 nan 8.230 nan 0.000 0.443 325 G N 0.022 108.990 108.800 0.280 0.000 2.145 325 G HA2 -0.191 3.783 3.960 0.023 0.000 0.176 325 G HA3 -0.191 3.783 3.960 0.023 0.000 0.176 325 G C 0.005 174.912 174.900 0.012 0.000 1.013 325 G CA -0.172 44.990 45.100 0.102 0.000 0.689 325 G HN 0.032 nan 8.290 nan 0.000 0.506 326 V N 0.698 120.647 119.914 0.058 0.000 2.715 326 V HA 0.553 4.686 4.120 0.023 0.000 0.299 326 V C 1.732 177.846 176.094 0.034 0.000 1.054 326 V CA 0.177 62.500 62.300 0.038 0.000 1.077 326 V CB 1.107 32.966 31.823 0.061 0.000 0.972 326 V HN 0.970 nan 8.190 nan 0.000 0.484 327 G N 2.848 111.658 108.800 0.018 0.000 2.321 327 G HA2 0.240 4.214 3.960 0.023 0.000 0.237 327 G HA3 0.240 4.214 3.960 0.023 0.000 0.237 327 G C 0.885 175.811 174.900 0.044 0.000 1.282 327 G CA 0.334 45.445 45.100 0.019 0.000 0.886 327 G HN 1.081 nan 8.290 nan 0.000 0.528 328 S N 0.690 116.412 115.700 0.037 0.000 2.524 328 S HA 0.122 4.605 4.470 0.023 0.000 0.222 328 S C 0.374 174.992 174.600 0.030 0.000 1.040 328 S CA -0.217 58.008 58.200 0.041 0.000 0.915 328 S CB 0.416 63.644 63.200 0.047 0.000 0.831 328 S HN 0.471 nan 8.310 nan 0.000 0.492 329 D N 2.957 123.374 120.400 0.028 0.000 2.344 329 D HA 0.377 5.031 4.640 0.023 0.000 0.244 329 D C -0.542 175.760 176.300 0.003 0.000 1.134 329 D CA -0.031 53.986 54.000 0.028 0.000 0.930 329 D CB 0.439 41.262 40.800 0.039 0.000 1.175 329 D HN 0.177 nan 8.370 nan 0.000 0.437 330 D N -0.172 120.234 120.400 0.010 0.000 2.344 330 D HA 0.299 4.953 4.640 0.023 0.000 0.244 330 D C -0.206 176.095 176.300 0.002 0.000 1.134 330 D CA 0.300 54.276 54.000 -0.040 0.000 0.930 330 D CB 0.666 41.497 40.800 0.052 0.000 1.175 330 D HN 0.054 nan 8.370 nan 0.000 0.437 331 T N 0.206 114.711 114.554 -0.083 0.000 2.928 331 T HA 0.437 4.800 4.350 0.023 0.000 0.296 331 T C -0.530 174.245 174.700 0.125 0.000 1.000 331 T CA -0.699 61.389 62.100 -0.020 0.000 0.989 331 T CB 1.319 70.061 68.868 -0.210 0.000 1.005 331 T HN 0.010 nan 8.240 nan 0.000 0.442 332 V N 2.251 122.373 119.914 0.347 0.000 2.417 332 V HA 0.833 4.967 4.120 0.023 0.000 0.291 332 V C 0.135 176.582 176.094 0.589 0.000 1.024 332 V CA -0.939 61.663 62.300 0.502 0.000 0.861 332 V CB 1.276 33.380 31.823 0.468 0.000 0.985 332 V HN 1.088 nan 8.190 nan 0.000 0.436 333 A N 4.565 127.736 122.820 0.585 0.000 2.318 333 A HA 0.871 5.205 4.320 0.023 0.000 0.324 333 A C -0.801 177.039 177.584 0.427 0.000 1.170 333 A CA -0.555 51.831 52.037 0.582 0.000 0.810 333 A CB 1.503 20.794 19.000 0.485 0.000 1.198 333 A HN 0.714 nan 8.150 nan 0.000 0.484 334 V N 2.026 122.153 119.914 0.355 0.000 2.483 334 V HA 0.753 4.887 4.120 0.023 0.000 0.297 334 V C 0.480 176.528 176.094 -0.076 0.000 1.027 334 V CA 0.003 62.397 62.300 0.157 0.000 0.855 334 V CB 1.672 33.681 31.823 0.310 0.000 0.995 334 V HN 1.247 nan 8.190 nan 0.000 0.424 335 G N 3.668 112.177 108.800 -0.486 0.000 2.620 335 G HA2 0.784 4.757 3.960 0.023 0.000 0.301 335 G HA3 0.784 4.757 3.960 0.023 0.000 0.301 335 G C -1.679 172.921 174.900 -0.500 0.000 1.347 335 G CA -0.610 44.101 45.100 -0.649 0.000 0.971 335 G HN 0.716 nan 8.290 nan 0.000 0.488 336 I N 1.781 122.230 120.570 -0.202 0.000 2.447 336 I HA 0.639 4.822 4.170 0.023 0.000 0.287 336 I C -1.132 174.999 176.117 0.024 0.000 1.023 336 I CA -0.863 60.413 61.300 -0.042 0.000 1.083 336 I CB 1.823 39.821 38.000 -0.004 0.000 1.245 336 I HN 0.240 nan 8.210 nan 0.000 0.434 337 V N 7.738 127.721 119.914 0.114 0.000 2.540 337 V HA 0.374 4.507 4.120 0.023 0.000 0.302 337 V C -1.125 175.083 176.094 0.189 0.000 1.035 337 V CA -0.686 61.695 62.300 0.136 0.000 0.873 337 V CB 1.602 33.529 31.823 0.174 0.000 0.992 337 V HN 0.615 nan 8.190 nan 0.000 0.428 338 Y N 4.960 125.294 120.300 0.057 0.000 2.364 338 Y HA 0.686 5.247 4.550 0.019 0.000 0.340 338 Y C -0.111 175.862 175.900 0.122 0.000 0.975 338 Y CA -0.461 57.691 58.100 0.086 0.000 1.089 338 Y CB 1.662 40.162 38.460 0.066 0.000 1.192 338 Y HN 0.757 nan 8.280 nan 0.000 0.454 339 Q N 6.055 125.532 119.800 -0.540 0.000 2.389 339 Q HA 0.622 4.975 4.340 0.023 0.000 0.277 339 Q C -1.789 173.964 176.000 -0.411 0.000 1.082 339 Q CA -0.913 54.678 55.803 -0.353 0.000 0.810 339 Q CB 2.811 31.457 28.738 -0.154 0.000 1.374 339 Q HN 0.632 nan 8.270 nan 0.000 0.422 340 F N 0.000 119.798 119.950 -0.253 0.000 2.286 340 F HA 0.000 4.536 4.527 0.015 0.000 0.279 340 F CA 0.000 57.928 58.000 -0.120 0.000 1.383 340 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574