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 1opf_1_E DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN 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 0.000 177.720 177.584 0.226 0.000 1.274 1 A CA 0.000 52.198 52.037 0.268 0.000 0.836 1 A CB 0.000 19.273 19.000 0.456 0.000 0.831 2 E N 2.803 123.102 120.200 0.166 0.000 1.893 2 E HA 0.346 4.691 4.350 -0.008 0.000 0.269 2 E C 0.831 177.529 176.600 0.163 0.000 1.129 2 E CA -0.299 56.194 56.400 0.154 0.000 0.904 2 E CB -0.044 29.721 29.700 0.108 0.000 1.077 2 E HN 0.639 nan 8.360 nan 0.000 0.407 3 I N 2.190 122.879 120.570 0.198 0.000 3.251 3 I HA 0.149 4.314 4.170 -0.008 0.000 0.277 3 I C -0.218 176.044 176.117 0.243 0.000 1.268 3 I CA 0.108 61.522 61.300 0.190 0.000 1.449 3 I CB -0.012 38.098 38.000 0.183 0.000 1.083 3 I HN 0.322 nan 8.210 nan 0.000 0.464 4 Y N 1.703 122.040 120.300 0.061 0.000 2.474 4 Y HA 0.503 5.047 4.550 -0.009 0.000 0.326 4 Y C -1.835 174.091 175.900 0.043 0.000 1.160 4 Y CA -1.450 56.675 58.100 0.042 0.000 1.056 4 Y CB 1.244 39.721 38.460 0.029 0.000 1.330 4 Y HN 0.070 nan 8.280 nan 0.000 0.447 5 N N 5.453 123.979 118.700 -0.289 0.000 2.732 5 N HA 0.291 5.026 4.740 -0.008 0.000 0.247 5 N C -2.138 173.137 175.510 -0.391 0.000 1.305 5 N CA -0.388 52.545 53.050 -0.195 0.000 0.762 5 N CB 0.648 39.101 38.487 -0.058 0.000 1.361 5 N HN 0.567 nan 8.380 nan 0.000 0.545 6 K N 1.278 121.363 120.400 -0.525 0.000 2.477 6 K HA 0.322 4.637 4.320 -0.008 0.000 0.255 6 K C -0.535 176.017 176.600 -0.080 0.000 0.952 6 K CA -0.455 55.618 56.287 -0.356 0.000 0.826 6 K CB 1.234 33.411 32.500 -0.539 0.000 1.331 6 K HN 0.417 nan 8.250 nan 0.000 0.437 7 D N 0.808 121.190 120.400 -0.029 0.000 2.737 7 D HA -0.182 4.453 4.640 -0.008 0.000 0.233 7 D C 0.316 176.650 176.300 0.056 0.000 1.155 7 D CA 1.605 55.623 54.000 0.030 0.000 0.667 7 D CB -1.027 39.810 40.800 0.061 0.000 1.060 7 D HN 0.963 nan 8.370 nan 0.000 0.427 8 G N 0.650 109.475 108.800 0.043 0.000 2.367 8 G HA2 -0.267 3.687 3.960 -0.008 0.000 0.295 8 G HA3 -0.267 3.687 3.960 -0.008 0.000 0.295 8 G C -0.302 174.659 174.900 0.103 0.000 1.019 8 G CA 0.219 45.357 45.100 0.063 0.000 1.224 8 G HN 0.653 nan 8.290 nan 0.000 0.510 9 N N -0.240 118.544 118.700 0.139 0.000 3.049 9 N HA 0.277 5.012 4.740 -0.008 0.000 0.241 9 N C -0.428 175.243 175.510 0.267 0.000 1.323 9 N CA -0.529 52.638 53.050 0.195 0.000 0.824 9 N CB 0.607 39.230 38.487 0.225 0.000 1.557 9 N HN 0.686 nan 8.380 nan 0.000 0.612 10 K N 0.998 121.520 120.400 0.203 0.000 2.185 10 K HA 0.688 5.003 4.320 -0.008 0.000 0.269 10 K C -0.924 175.807 176.600 0.219 0.000 0.987 10 K CA -0.836 55.585 56.287 0.222 0.000 0.865 10 K CB 1.961 34.543 32.500 0.137 0.000 1.090 10 K HN 0.013 nan 8.250 nan 0.000 0.450 11 V N 2.615 122.679 119.914 0.249 0.000 2.384 11 V HA 0.124 4.239 4.120 -0.008 0.000 0.287 11 V C -0.851 175.369 176.094 0.210 0.000 1.020 11 V CA -0.659 61.749 62.300 0.180 0.000 0.850 11 V CB 1.370 33.224 31.823 0.051 0.000 0.987 11 V HN 0.849 nan 8.190 nan 0.000 0.436 12 D N 4.846 125.390 120.400 0.240 0.000 2.454 12 D HA 0.295 4.930 4.640 -0.008 0.000 0.225 12 D C -0.638 175.900 176.300 0.397 0.000 1.081 12 D CA -0.228 53.925 54.000 0.254 0.000 0.864 12 D CB 1.442 42.338 40.800 0.161 0.000 1.040 12 D HN 0.476 nan 8.370 nan 0.000 0.517 13 L N 5.834 127.286 121.223 0.382 0.000 2.257 13 L HA 0.401 4.736 4.340 -0.008 0.000 0.290 13 L C -1.207 175.910 176.870 0.412 0.000 1.044 13 L CA -0.558 54.538 54.840 0.427 0.000 0.810 13 L CB 0.144 42.416 42.059 0.356 0.000 1.193 13 L HN 0.293 nan 8.230 nan 0.000 0.425 14 Y N 3.247 123.526 120.300 -0.035 0.000 2.665 14 Y HA 1.026 5.571 4.550 -0.008 0.000 0.336 14 Y C -0.091 175.337 175.900 -0.787 0.000 1.085 14 Y CA -0.953 56.791 58.100 -0.593 0.000 1.096 14 Y CB 1.293 39.544 38.460 -0.348 0.000 1.301 14 Y HN 0.612 nan 8.280 nan 0.000 0.493 15 G N 0.424 108.489 108.800 -1.224 0.000 2.554 15 G HA2 0.638 4.593 3.960 -0.008 0.000 0.306 15 G HA3 0.638 4.593 3.960 -0.008 0.000 0.306 15 G C -2.047 172.718 174.900 -0.225 0.000 1.320 15 G CA -1.348 43.425 45.100 -0.544 0.000 0.800 15 G HN 0.592 nan 8.290 nan 0.000 0.481 16 K N -1.341 119.074 120.400 0.024 0.000 2.555 16 K HA 0.711 5.026 4.320 -0.008 0.000 0.279 16 K C -1.573 175.083 176.600 0.095 0.000 0.986 16 K CA -0.761 55.559 56.287 0.056 0.000 0.880 16 K CB 2.716 35.219 32.500 0.005 0.000 1.474 16 K HN 1.124 nan 8.250 nan 0.000 0.433 17 A N 1.481 124.340 122.820 0.065 0.000 2.679 17 A HA 0.407 4.722 4.320 -0.008 0.000 0.288 17 A C -1.237 176.301 177.584 -0.077 0.000 1.160 17 A CA -0.552 51.499 52.037 0.023 0.000 0.763 17 A CB 0.647 19.724 19.000 0.129 0.000 1.270 17 A HN 0.222 nan 8.150 nan 0.000 0.417 18 V N 2.158 121.895 119.914 -0.295 0.000 2.318 18 V HA 0.546 4.661 4.120 -0.008 0.000 0.271 18 V C 1.052 177.015 176.094 -0.218 0.000 1.030 18 V CA -0.025 62.075 62.300 -0.333 0.000 0.844 18 V CB 1.251 32.647 31.823 -0.712 0.000 1.015 18 V HN 0.975 nan 8.190 nan 0.000 0.460 19 G N 5.063 113.798 108.800 -0.107 0.000 2.360 19 G HA2 0.501 4.456 3.960 -0.008 0.000 0.279 19 G HA3 0.501 4.456 3.960 -0.008 0.000 0.279 19 G C -0.959 173.917 174.900 -0.040 0.000 1.189 19 G CA -0.025 45.043 45.100 -0.054 0.000 0.941 19 G HN 0.499 nan 8.290 nan 0.000 0.445 20 L N 1.996 123.224 121.223 0.008 0.000 2.393 20 L HA 0.817 5.152 4.340 -0.008 0.000 0.260 20 L C -1.038 175.895 176.870 0.104 0.000 1.002 20 L CA -1.248 53.632 54.840 0.067 0.000 0.818 20 L CB 2.477 44.608 42.059 0.119 0.000 1.369 20 L HN 0.678 nan 8.230 nan 0.000 0.412 21 H N 1.886 120.989 119.070 0.055 0.000 3.026 21 H HA 0.567 5.118 4.556 -0.008 0.000 0.352 21 H C -1.708 173.665 175.328 0.075 0.000 1.090 21 H CA -0.436 55.571 56.048 -0.068 0.000 1.268 21 H CB 1.092 30.745 29.762 -0.182 0.000 1.816 21 H HN 0.465 nan 8.280 nan 0.000 0.518 22 Y N 3.425 123.484 120.300 -0.401 0.000 2.376 22 Y HA 0.423 4.968 4.550 -0.008 0.000 0.325 22 Y C -0.658 175.024 175.900 -0.362 0.000 1.199 22 Y CA -1.085 56.912 58.100 -0.170 0.000 1.206 22 Y CB 0.824 39.247 38.460 -0.061 0.000 1.229 22 Y HN 0.474 nan 8.280 nan 0.000 0.480 23 F N 0.388 120.519 119.950 0.301 0.000 2.536 23 F HA 0.587 5.109 4.527 -0.008 0.000 0.322 23 F C -0.227 175.630 175.800 0.096 0.000 1.144 23 F CA -0.484 57.642 58.000 0.209 0.000 0.924 23 F CB 2.054 41.167 39.000 0.189 0.000 1.181 23 F HN 0.222 nan 8.300 nan 0.000 0.438 24 S N 1.452 117.289 115.700 0.228 0.000 2.556 24 S HA 0.419 4.884 4.470 -0.008 0.000 0.271 24 S C -1.166 173.501 174.600 0.112 0.000 1.135 24 S CA -1.326 56.944 58.200 0.115 0.000 0.858 24 S CB 2.279 65.518 63.200 0.064 0.000 1.114 24 S HN 0.581 nan 8.310 nan 0.000 0.468 25 K N 0.988 121.435 120.400 0.078 0.000 2.382 25 K HA 0.531 4.846 4.320 -0.008 0.000 0.275 25 K C 0.872 177.509 176.600 0.062 0.000 1.009 25 K CA 0.343 56.674 56.287 0.074 0.000 0.970 25 K CB -0.194 32.342 32.500 0.060 0.000 0.934 25 K HN 0.939 nan 8.250 nan 0.000 0.479 26 G N 2.984 111.822 108.800 0.063 0.000 2.547 26 G HA2 -0.410 3.545 3.960 -0.008 0.000 0.271 26 G HA3 -0.410 3.545 3.960 -0.008 0.000 0.271 26 G C 0.386 175.315 174.900 0.048 0.000 1.209 26 G CA 0.314 45.444 45.100 0.050 0.000 0.959 26 G HN 0.969 nan 8.290 nan 0.000 0.563 27 N N 2.357 121.076 118.700 0.032 0.000 2.398 27 N HA 0.263 4.998 4.740 -0.008 0.000 0.188 27 N C 1.767 177.287 175.510 0.016 0.000 1.122 27 N CA 1.561 54.624 53.050 0.021 0.000 0.866 27 N CB -0.137 38.356 38.487 0.010 0.000 0.970 27 N HN 2.451 nan 8.380 nan 0.000 0.462 28 G N 1.026 109.840 108.800 0.024 0.000 2.203 28 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.263 28 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.263 28 G C 0.571 175.471 174.900 0.001 0.000 1.012 28 G CA 0.568 45.679 45.100 0.020 0.000 0.749 28 G HN 0.527 nan 8.290 nan 0.000 0.512 29 E N -0.857 119.340 120.200 -0.005 0.000 2.409 29 E HA -0.049 4.296 4.350 -0.008 0.000 0.198 29 E C 1.888 178.474 176.600 -0.023 0.000 1.024 29 E CA 0.781 57.169 56.400 -0.020 0.000 0.861 29 E CB 0.010 29.697 29.700 -0.020 0.000 0.788 29 E HN 0.542 nan 8.360 nan 0.000 0.521 30 N N 0.110 118.805 118.700 -0.007 0.000 2.203 30 N HA -0.026 4.709 4.740 -0.008 0.000 0.207 30 N C -0.513 174.996 175.510 -0.002 0.000 1.130 30 N CA -0.167 52.881 53.050 -0.003 0.000 0.861 30 N CB 0.633 39.129 38.487 0.015 0.000 1.005 30 N HN -0.020 nan 8.380 nan 0.000 0.507 31 S N -1.480 114.214 115.700 -0.010 0.000 2.687 31 S HA 0.121 4.586 4.470 -0.008 0.000 0.283 31 S C 1.047 175.628 174.600 -0.032 0.000 1.170 31 S CA -0.754 57.437 58.200 -0.014 0.000 1.008 31 S CB 0.910 64.102 63.200 -0.013 0.000 1.026 31 S HN 0.257 nan 8.310 nan 0.000 0.541 32 Y N 2.404 122.587 120.300 -0.195 0.000 2.049 32 Y HA 0.028 4.573 4.550 -0.009 0.000 0.277 32 Y C 2.104 177.856 175.900 -0.246 0.000 1.143 32 Y CA 2.363 60.306 58.100 -0.262 0.000 1.115 32 Y CB -0.945 37.240 38.460 -0.459 0.000 0.975 32 Y HN 0.786 nan 8.280 nan 0.000 0.487 33 G N -1.206 107.437 108.800 -0.262 0.000 3.020 33 G HA2 0.431 4.386 3.960 -0.008 0.000 0.217 33 G HA3 0.431 4.386 3.960 -0.008 0.000 0.217 33 G C 0.379 175.353 174.900 0.124 0.000 1.144 33 G CA 0.394 45.386 45.100 -0.181 0.000 0.760 33 G HN 0.969 nan 8.290 nan 0.000 0.548 34 G N -0.368 108.475 108.800 0.072 0.000 2.566 34 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.599 34 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.599 34 G C -1.216 173.784 174.900 0.166 0.000 1.292 34 G CA -0.199 44.963 45.100 0.103 0.000 0.922 34 G HN 0.620 nan 8.290 nan 0.000 0.514 35 N N 0.234 118.973 118.700 0.066 0.000 2.264 35 N HA 0.685 5.420 4.740 -0.008 0.000 0.288 35 N C 0.101 175.530 175.510 -0.136 0.000 1.094 35 N CA 0.923 53.985 53.050 0.019 0.000 0.817 35 N CB 1.972 40.480 38.487 0.034 0.000 1.604 35 N HN 2.479 nan 8.380 nan 0.000 0.473 36 G N 1.709 110.296 108.800 -0.356 0.000 2.331 36 G HA2 -0.085 3.870 3.960 -0.008 0.000 0.402 36 G HA3 -0.085 3.870 3.960 -0.008 0.000 0.402 36 G C -1.614 172.705 174.900 -0.968 0.000 1.275 36 G CA -0.794 43.970 45.100 -0.560 0.000 1.003 36 G HN 0.641 nan 8.290 nan 0.000 0.500 37 D N -0.024 120.002 120.400 -0.624 0.000 2.389 37 D HA 0.522 5.157 4.640 -0.008 0.000 0.247 37 D C 1.215 177.309 176.300 -0.343 0.000 1.128 37 D CA -0.055 53.705 54.000 -0.399 0.000 0.884 37 D CB 0.543 41.267 40.800 -0.126 0.000 1.194 37 D HN 0.304 nan 8.370 nan 0.000 0.441 38 M N 2.233 121.662 119.600 -0.286 0.000 2.511 38 M HA 0.088 4.563 4.480 -0.008 0.000 0.387 38 M C -0.031 176.265 176.300 -0.007 0.000 1.112 38 M CA -0.317 54.822 55.300 -0.269 0.000 0.921 38 M CB -0.295 31.932 32.600 -0.621 0.000 1.501 38 M HN 0.236 nan 8.290 nan 0.000 0.538 39 T N 2.849 117.411 114.554 0.013 0.000 2.933 39 T HA 0.149 4.494 4.350 -0.008 0.000 0.306 39 T C -0.365 174.436 174.700 0.168 0.000 1.045 39 T CA 0.873 63.007 62.100 0.057 0.000 1.143 39 T CB -0.061 68.815 68.868 0.013 0.000 1.003 39 T HN 0.439 nan 8.240 nan 0.000 0.540 40 Y N -0.311 119.996 120.300 0.012 0.000 2.744 40 Y HA 0.785 5.330 4.550 -0.008 0.000 0.330 40 Y C -0.846 175.097 175.900 0.071 0.000 1.263 40 Y CA -1.691 56.431 58.100 0.037 0.000 1.065 40 Y CB 0.742 39.210 38.460 0.014 0.000 1.306 40 Y HN 0.753 nan 8.280 nan 0.000 0.459 41 A N 1.137 124.120 122.820 0.272 0.000 2.564 41 A HA 0.983 5.298 4.320 -0.008 0.000 0.288 41 A C -1.412 176.369 177.584 0.329 0.000 1.164 41 A CA -1.170 50.965 52.037 0.165 0.000 0.712 41 A CB 2.022 21.096 19.000 0.124 0.000 1.303 41 A HN 0.667 nan 8.150 nan 0.000 0.418 42 R N -1.058 119.572 120.500 0.218 0.000 2.836 42 R HA 0.827 5.162 4.340 -0.008 0.000 0.269 42 R C -2.070 174.281 176.300 0.086 0.000 1.010 42 R CA -0.705 55.500 56.100 0.175 0.000 0.930 42 R CB 1.543 31.885 30.300 0.071 0.000 1.218 42 R HN 0.793 nan 8.270 nan 0.000 0.473 43 L N -0.763 120.453 121.223 -0.011 0.000 2.545 43 L HA 0.776 5.111 4.340 -0.008 0.000 0.258 43 L C -0.800 175.845 176.870 -0.375 0.000 0.942 43 L CA 0.054 54.848 54.840 -0.078 0.000 0.855 43 L CB 2.410 44.606 42.059 0.229 0.000 1.374 43 L HN 0.818 nan 8.230 nan 0.000 0.411 44 G N 2.080 110.576 108.800 -0.507 0.000 2.488 44 G HA2 0.647 4.602 3.960 -0.008 0.000 0.301 44 G HA3 0.647 4.602 3.960 -0.008 0.000 0.301 44 G C -2.080 172.768 174.900 -0.087 0.000 1.339 44 G CA -0.009 44.777 45.100 -0.522 0.000 0.803 44 G HN 1.128 nan 8.290 nan 0.000 0.482 45 F N -0.790 119.304 119.950 0.240 0.000 2.654 45 F HA 0.772 5.294 4.527 -0.008 0.000 0.314 45 F C -1.096 174.914 175.800 0.349 0.000 1.116 45 F CA -1.657 56.565 58.000 0.371 0.000 1.017 45 F CB 1.297 40.446 39.000 0.248 0.000 1.285 45 F HN 0.603 nan 8.300 nan 0.000 0.448 46 K N 2.413 123.146 120.400 0.555 0.000 2.376 46 K HA 0.843 5.158 4.320 -0.008 0.000 0.257 46 K C -0.508 176.312 176.600 0.366 0.000 0.939 46 K CA -1.035 55.471 56.287 0.366 0.000 0.809 46 K CB 2.356 34.972 32.500 0.193 0.000 1.121 46 K HN 1.021 nan 8.250 nan 0.000 0.425 47 G N 1.423 110.445 108.800 0.370 0.000 2.432 47 G HA2 0.475 4.429 3.960 -0.008 0.000 0.331 47 G HA3 0.475 4.429 3.960 -0.008 0.000 0.331 47 G C -1.455 173.604 174.900 0.265 0.000 1.170 47 G CA -0.531 44.732 45.100 0.272 0.000 0.943 47 G HN 0.678 nan 8.290 nan 0.000 0.483 48 E N -0.280 120.049 120.200 0.216 0.000 2.287 48 E HA 0.474 4.819 4.350 -0.008 0.000 0.274 48 E C -1.550 175.152 176.600 0.170 0.000 0.896 48 E CA -0.577 55.948 56.400 0.209 0.000 0.788 48 E CB 2.177 31.973 29.700 0.159 0.000 1.244 48 E HN 0.441 nan 8.360 nan 0.000 0.408 49 T N 3.112 117.770 114.554 0.172 0.000 2.876 49 T HA 0.332 4.677 4.350 -0.008 0.000 0.289 49 T C -1.090 173.690 174.700 0.133 0.000 1.014 49 T CA -0.480 61.705 62.100 0.142 0.000 0.986 49 T CB 1.454 70.402 68.868 0.133 0.000 1.021 49 T HN 0.462 nan 8.240 nan 0.000 0.458 50 Q N 4.178 124.043 119.800 0.107 0.000 2.390 50 Q HA 0.394 4.729 4.340 -0.008 0.000 0.249 50 Q C 1.093 177.152 176.000 0.097 0.000 0.996 50 Q CA -0.271 55.590 55.803 0.097 0.000 0.899 50 Q CB 1.025 29.806 28.738 0.072 0.000 1.216 50 Q HN 0.704 nan 8.270 nan 0.000 0.465 51 I N 1.647 122.285 120.570 0.114 0.000 2.315 51 I HA -0.246 3.919 4.170 -0.008 0.000 0.248 51 I C 0.709 176.883 176.117 0.095 0.000 1.117 51 I CA 1.007 62.371 61.300 0.107 0.000 1.404 51 I CB -0.211 37.864 38.000 0.125 0.000 1.071 51 I HN 0.716 nan 8.210 nan 0.000 0.419 52 N N -2.430 116.329 118.700 0.098 0.000 3.593 52 N HA 0.048 4.783 4.740 -0.008 0.000 0.357 52 N C -0.118 175.433 175.510 0.068 0.000 1.518 52 N CA -0.398 52.700 53.050 0.081 0.000 0.823 52 N CB 0.294 38.837 38.487 0.092 0.000 2.346 52 N HN -0.284 nan 8.380 nan 0.000 0.521 53 S N -0.784 114.948 115.700 0.053 0.000 2.634 53 S HA 0.244 4.709 4.470 -0.008 0.000 0.221 53 S C -0.532 174.059 174.600 -0.014 0.000 0.952 53 S CA -0.031 58.182 58.200 0.022 0.000 0.930 53 S CB -0.584 62.625 63.200 0.015 0.000 0.780 53 S HN 0.476 nan 8.310 nan 0.000 0.498 54 D N -0.403 119.993 120.400 -0.007 0.000 2.097 54 D HA 0.115 4.750 4.640 -0.008 0.000 0.325 54 D C -0.256 176.028 176.300 -0.027 0.000 1.087 54 D CA -0.205 53.699 54.000 -0.159 0.000 0.917 54 D CB 0.193 40.757 40.800 -0.394 0.000 1.784 54 D HN 0.181 nan 8.370 nan 0.000 0.532 55 L N 2.139 123.486 121.223 0.205 0.000 2.292 55 L HA 0.400 4.735 4.340 -0.008 0.000 0.284 55 L C -0.649 176.339 176.870 0.196 0.000 1.065 55 L CA 0.586 55.615 54.840 0.316 0.000 0.806 55 L CB 1.297 43.563 42.059 0.344 0.000 1.175 55 L HN -0.197 nan 8.230 nan 0.000 0.431 56 T N 3.770 118.449 114.554 0.209 0.000 2.921 56 T HA 0.673 5.018 4.350 -0.008 0.000 0.297 56 T C -0.132 174.749 174.700 0.301 0.000 1.013 56 T CA -0.527 61.688 62.100 0.192 0.000 0.990 56 T CB 1.562 70.499 68.868 0.113 0.000 1.023 56 T HN 0.793 nan 8.240 nan 0.000 0.447 57 G N 1.988 110.964 108.800 0.294 0.000 2.389 57 G HA2 0.693 4.648 3.960 -0.008 0.000 0.328 57 G HA3 0.693 4.648 3.960 -0.008 0.000 0.328 57 G C -1.486 173.683 174.900 0.448 0.000 1.133 57 G CA -0.617 44.689 45.100 0.344 0.000 0.891 57 G HN 0.668 nan 8.290 nan 0.000 0.485 58 Y N -1.136 119.267 120.300 0.170 0.000 2.581 58 Y HA 0.811 5.356 4.550 -0.009 0.000 0.337 58 Y C -0.132 175.898 175.900 0.217 0.000 1.108 58 Y CA -1.988 56.222 58.100 0.184 0.000 1.033 58 Y CB 1.184 39.754 38.460 0.184 0.000 1.318 58 Y HN 0.909 nan 8.280 nan 0.000 0.459 59 G N 1.078 110.009 108.800 0.218 0.000 2.696 59 G HA2 0.577 4.531 3.960 -0.008 0.000 0.295 59 G HA3 0.577 4.531 3.960 -0.008 0.000 0.295 59 G C -2.349 172.591 174.900 0.067 0.000 1.398 59 G CA -1.001 44.160 45.100 0.101 0.000 0.920 59 G HN 0.853 nan 8.290 nan 0.000 0.492 60 Q N -0.480 119.138 119.800 -0.302 0.000 2.391 60 Q HA 0.544 4.878 4.340 -0.008 0.000 0.279 60 Q C -2.347 173.293 176.000 -0.599 0.000 1.028 60 Q CA -0.942 54.585 55.803 -0.461 0.000 0.836 60 Q CB 2.985 31.405 28.738 -0.529 0.000 1.414 60 Q HN 0.656 nan 8.270 nan 0.000 0.397 61 W N 3.270 124.053 121.300 -0.861 0.000 3.211 61 W HA 0.509 5.164 4.660 -0.009 0.000 0.335 61 W C -1.890 174.350 176.519 -0.465 0.000 1.113 61 W CA -0.223 56.702 57.345 -0.700 0.000 1.235 61 W CB 1.491 30.412 29.460 -0.899 0.000 1.365 61 W HN 0.661 nan 8.180 nan 0.000 0.476 62 E N 4.744 124.355 120.200 -0.983 0.000 2.272 62 E HA 0.390 4.734 4.350 -0.008 0.000 0.269 62 E C -2.260 173.706 176.600 -1.056 0.000 0.877 62 E CA -0.937 54.937 56.400 -0.877 0.000 0.755 62 E CB 2.266 31.742 29.700 -0.374 0.000 1.192 62 E HN 0.488 nan 8.360 nan 0.000 0.422 63 Y N 2.879 122.526 120.300 -1.089 0.000 2.457 63 Y HA 0.348 4.893 4.550 -0.008 0.000 0.343 63 Y C -1.132 174.479 175.900 -0.482 0.000 0.994 63 Y CA -0.903 56.692 58.100 -0.842 0.000 1.031 63 Y CB 1.654 39.537 38.460 -0.962 0.000 1.246 63 Y HN 0.617 nan 8.280 nan 0.000 0.449 64 N N 4.273 122.565 118.700 -0.680 0.000 2.426 64 N HA 0.400 5.135 4.740 -0.008 0.000 0.275 64 N C -1.982 173.349 175.510 -0.298 0.000 1.019 64 N CA -0.217 52.635 53.050 -0.331 0.000 0.941 64 N CB 0.517 38.776 38.487 -0.381 0.000 1.123 64 N HN 0.402 nan 8.380 nan 0.000 0.486 65 F N 1.989 122.010 119.950 0.119 0.000 2.402 65 F HA 0.315 4.837 4.527 -0.008 0.000 0.355 65 F C 0.302 176.176 175.800 0.123 0.000 1.123 65 F CA -0.834 57.272 58.000 0.176 0.000 1.021 65 F CB 1.553 40.674 39.000 0.201 0.000 1.160 65 F HN 0.270 nan 8.300 nan 0.000 0.451 66 Q N 1.845 121.771 119.800 0.210 0.000 2.314 66 Q HA 0.253 4.588 4.340 -0.008 0.000 0.258 66 Q C 0.914 177.002 176.000 0.147 0.000 0.954 66 Q CA 0.116 56.003 55.803 0.140 0.000 0.890 66 Q CB 1.668 30.427 28.738 0.034 0.000 1.210 66 Q HN 0.972 nan 8.270 nan 0.000 0.410 67 G N 2.133 111.011 108.800 0.130 0.000 3.044 67 G HA2 -0.103 3.851 3.960 -0.008 0.000 0.223 67 G HA3 -0.103 3.851 3.960 -0.008 0.000 0.223 67 G C 0.597 175.521 174.900 0.041 0.000 1.123 67 G CA -0.174 44.976 45.100 0.084 0.000 0.765 67 G HN 0.595 nan 8.290 nan 0.000 0.546 68 N N 0.925 119.638 118.700 0.022 0.000 2.362 68 N HA 0.067 4.802 4.740 -0.008 0.000 0.204 68 N C -0.134 175.365 175.510 -0.018 0.000 1.166 68 N CA -0.362 52.678 53.050 -0.016 0.000 0.831 68 N CB -0.147 38.303 38.487 -0.062 0.000 1.008 68 N HN 0.019 nan 8.380 nan 0.000 0.472 69 N N 0.032 118.734 118.700 0.002 0.000 2.485 69 N HA 0.241 4.976 4.740 -0.008 0.000 0.280 69 N C -0.047 175.467 175.510 0.005 0.000 1.205 69 N CA -0.457 52.593 53.050 -0.000 0.000 0.959 69 N CB 1.513 40.006 38.487 0.011 0.000 1.206 69 N HN 0.308 nan 8.380 nan 0.000 0.545 70 S N -0.926 114.775 115.700 0.002 0.000 2.707 70 S HA 0.281 4.746 4.470 -0.008 0.000 0.276 70 S C 0.427 175.033 174.600 0.010 0.000 1.179 70 S CA -0.497 57.705 58.200 0.003 0.000 0.992 70 S CB 0.951 64.150 63.200 -0.001 0.000 1.030 70 S HN 0.483 nan 8.310 nan 0.000 0.554 71 E N 0.241 120.446 120.200 0.009 0.000 2.403 71 E HA 0.189 4.534 4.350 -0.008 0.000 0.187 71 E C 1.070 177.675 176.600 0.009 0.000 1.073 71 E CA -0.103 56.304 56.400 0.012 0.000 0.888 71 E CB -0.145 29.560 29.700 0.009 0.000 1.035 71 E HN 0.711 nan 8.360 nan 0.000 0.471 72 G N 0.753 109.556 108.800 0.006 0.000 2.783 72 G HA2 0.224 4.179 3.960 -0.008 0.000 0.182 72 G HA3 0.224 4.179 3.960 -0.008 0.000 0.182 72 G C 1.059 175.962 174.900 0.004 0.000 1.516 72 G CA 0.249 45.351 45.100 0.003 0.000 1.079 72 G HN 0.189 nan 8.290 nan 0.000 0.573 73 A N 0.157 122.977 122.820 0.001 0.000 1.969 73 A HA -0.002 4.313 4.320 -0.008 0.000 0.218 73 A C 1.869 179.452 177.584 -0.001 0.000 1.169 73 A CA 2.125 54.162 52.037 -0.000 0.000 0.635 73 A CB -0.485 18.513 19.000 -0.004 0.000 0.810 73 A HN 0.591 nan 8.150 nan 0.000 0.445 74 D N 0.188 120.586 120.400 -0.003 0.000 2.363 74 D HA 0.122 4.757 4.640 -0.008 0.000 0.226 74 D C 1.616 177.917 176.300 0.002 0.000 1.020 74 D CA 0.841 54.837 54.000 -0.007 0.000 0.892 74 D CB -0.428 40.364 40.800 -0.014 0.000 0.900 74 D HN 0.352 nan 8.370 nan 0.000 0.531 75 A N 1.510 124.338 122.820 0.013 0.000 1.923 75 A HA -0.312 4.003 4.320 -0.008 0.000 0.222 75 A C 2.167 179.776 177.584 0.042 0.000 1.258 75 A CA 1.968 54.023 52.037 0.029 0.000 0.670 75 A CB -0.589 18.432 19.000 0.035 0.000 0.834 75 A HN 0.213 nan 8.150 nan 0.000 0.470 76 Q N -0.213 119.607 119.800 0.034 0.000 2.451 76 Q HA 0.010 4.345 4.340 -0.008 0.000 0.206 76 Q C 0.153 176.153 176.000 0.001 0.000 0.947 76 Q CA 0.568 56.392 55.803 0.036 0.000 0.937 76 Q CB -0.792 27.965 28.738 0.031 0.000 1.025 76 Q HN 0.594 nan 8.270 nan 0.000 0.511 77 T N 1.377 115.924 114.554 -0.012 0.000 2.708 77 T HA 0.224 4.569 4.350 -0.008 0.000 0.271 77 T C 1.164 175.830 174.700 -0.057 0.000 0.985 77 T CA 1.067 63.143 62.100 -0.039 0.000 1.229 77 T CB 0.017 68.861 68.868 -0.040 0.000 0.934 77 T HN 0.587 nan 8.240 nan 0.000 0.522 78 G N 4.024 112.771 108.800 -0.089 0.000 2.278 78 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.210 78 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.210 78 G C 0.127 174.918 174.900 -0.181 0.000 1.000 78 G CA -0.780 44.243 45.100 -0.129 0.000 0.635 78 G HN 0.608 nan 8.290 nan 0.000 0.495 79 N N 2.018 120.630 118.700 -0.148 0.000 2.492 79 N HA 0.520 5.255 4.740 -0.008 0.000 0.262 79 N C 0.273 175.525 175.510 -0.431 0.000 1.202 79 N CA 0.895 53.789 53.050 -0.260 0.000 0.926 79 N CB 0.857 39.324 38.487 -0.033 0.000 1.078 79 N HN 0.916 nan 8.380 nan 0.000 0.454 80 K N -1.453 118.423 120.400 -0.875 0.000 2.607 80 K HA 0.445 4.760 4.320 -0.008 0.000 0.287 80 K C -1.390 174.506 176.600 -1.173 0.000 0.996 80 K CA -0.936 54.893 56.287 -0.763 0.000 0.876 80 K CB 0.649 32.868 32.500 -0.468 0.000 1.496 80 K HN 0.136 nan 8.250 nan 0.000 0.415 81 T N 1.573 115.750 114.554 -0.629 0.000 2.744 81 T HA 0.271 4.616 4.350 -0.008 0.000 0.291 81 T C 0.646 175.104 174.700 -0.405 0.000 0.957 81 T CA -0.599 61.237 62.100 -0.439 0.000 1.002 81 T CB 1.104 69.945 68.868 -0.046 0.000 0.919 81 T HN 0.518 nan 8.240 nan 0.000 0.468 82 R N 2.046 122.275 120.500 -0.451 0.000 2.112 82 R HA 0.357 4.692 4.340 -0.008 0.000 0.216 82 R C 0.099 176.229 176.300 -0.283 0.000 1.080 82 R CA 0.645 56.531 56.100 -0.357 0.000 0.996 82 R CB 0.257 30.360 30.300 -0.328 0.000 0.902 82 R HN 0.458 nan 8.270 nan 0.000 0.449 83 L N -1.077 119.978 121.223 -0.281 0.000 2.466 83 L HA 0.629 4.964 4.340 -0.008 0.000 0.258 83 L C -1.671 175.068 176.870 -0.218 0.000 0.973 83 L CA -1.029 53.710 54.840 -0.169 0.000 0.826 83 L CB 2.544 44.549 42.059 -0.090 0.000 1.372 83 L HN -0.074 nan 8.230 nan 0.000 0.409 84 A N 2.902 125.638 122.820 -0.140 0.000 2.538 84 A HA 0.702 5.017 4.320 -0.008 0.000 0.293 84 A C -1.316 176.227 177.584 -0.068 0.000 1.065 84 A CA -0.383 51.573 52.037 -0.136 0.000 0.936 84 A CB 0.374 19.412 19.000 0.063 0.000 1.481 84 A HN 0.615 nan 8.150 nan 0.000 0.394 85 F N -0.416 119.515 119.950 -0.033 0.000 2.923 85 F HA 0.982 5.504 4.527 -0.007 0.000 0.323 85 F C -0.268 175.488 175.800 -0.074 0.000 1.189 85 F CA -1.029 56.925 58.000 -0.076 0.000 0.930 85 F CB 0.941 39.874 39.000 -0.112 0.000 1.414 85 F HN 1.261 nan 8.300 nan 0.000 0.496 86 A N -0.243 122.736 122.820 0.265 0.000 2.604 86 A HA 0.932 5.247 4.320 -0.008 0.000 0.295 86 A C -0.769 176.720 177.584 -0.159 0.000 1.067 86 A CA -0.160 51.889 52.037 0.019 0.000 0.683 86 A CB 1.278 20.310 19.000 0.053 0.000 1.281 86 A HN 2.148 nan 8.150 nan 0.000 0.407 87 G N -0.697 107.803 108.800 -0.501 0.000 2.554 87 G HA2 0.624 4.579 3.960 -0.008 0.000 0.306 87 G HA3 0.624 4.579 3.960 -0.008 0.000 0.306 87 G C -2.064 172.822 174.900 -0.024 0.000 1.320 87 G CA -0.582 44.316 45.100 -0.338 0.000 0.800 87 G HN 0.995 nan 8.290 nan 0.000 0.481 88 L N 0.606 122.094 121.223 0.442 0.000 2.438 88 L HA 0.498 4.833 4.340 -0.008 0.000 0.270 88 L C -0.349 176.849 176.870 0.547 0.000 0.972 88 L CA -0.928 54.219 54.840 0.511 0.000 0.831 88 L CB 2.485 44.739 42.059 0.325 0.000 1.273 88 L HN 0.785 nan 8.230 nan 0.000 0.405 89 K N 2.275 122.916 120.400 0.402 0.000 2.182 89 K HA 0.569 4.884 4.320 -0.008 0.000 0.262 89 K C -1.699 175.053 176.600 0.253 0.000 0.957 89 K CA -0.679 55.728 56.287 0.200 0.000 0.842 89 K CB 2.291 34.748 32.500 -0.072 0.000 1.099 89 K HN 0.467 nan 8.250 nan 0.000 0.438 90 Y N 2.965 123.316 120.300 0.085 0.000 2.331 90 Y HA 0.395 4.939 4.550 -0.009 0.000 0.326 90 Y C 0.417 176.354 175.900 0.061 0.000 1.020 90 Y CA 0.359 58.507 58.100 0.080 0.000 1.136 90 Y CB 1.355 39.877 38.460 0.104 0.000 1.157 90 Y HN 1.121 nan 8.280 nan 0.000 0.444 91 A N 3.785 126.267 122.820 -0.564 0.000 5.172 91 A HA -0.376 3.939 4.320 -0.008 0.000 0.351 91 A C 1.158 178.637 177.584 -0.175 0.000 1.659 91 A CA 2.566 54.326 52.037 -0.462 0.000 0.696 91 A CB -1.638 16.919 19.000 -0.739 0.000 1.492 91 A HN 0.804 nan 8.150 nan 0.000 0.407 92 D N -1.524 118.827 120.400 -0.082 0.000 2.500 92 D HA 0.310 4.945 4.640 -0.008 0.000 0.218 92 D C 1.681 178.038 176.300 0.096 0.000 1.140 92 D CA 0.756 54.767 54.000 0.019 0.000 0.830 92 D CB 0.342 41.184 40.800 0.069 0.000 1.055 92 D HN 0.260 nan 8.370 nan 0.000 0.512 93 V N 0.919 120.948 119.914 0.191 0.000 2.332 93 V HA 0.039 4.154 4.120 -0.008 0.000 0.248 93 V C 1.492 177.684 176.094 0.162 0.000 1.055 93 V CA 1.699 64.187 62.300 0.313 0.000 1.038 93 V CB -0.644 31.442 31.823 0.439 0.000 0.651 93 V HN 0.406 nan 8.190 nan 0.000 0.450 94 G N -0.501 108.349 108.800 0.084 0.000 2.343 94 G HA2 0.160 4.115 3.960 -0.008 0.000 0.465 94 G HA3 0.160 4.115 3.960 -0.008 0.000 0.465 94 G C -0.482 174.438 174.900 0.033 0.000 1.282 94 G CA -0.270 44.759 45.100 -0.119 0.000 0.996 94 G HN 0.838 nan 8.290 nan 0.000 0.521 95 S N -1.255 114.397 115.700 -0.080 0.000 2.638 95 S HA 0.879 5.344 4.470 -0.008 0.000 0.298 95 S C -0.888 173.886 174.600 0.289 0.000 1.111 95 S CA -0.471 57.804 58.200 0.125 0.000 1.027 95 S CB 2.274 65.494 63.200 0.034 0.000 1.064 95 S HN 1.952 nan 8.310 nan 0.000 0.525 96 F N 1.452 121.551 119.950 0.249 0.000 2.607 96 F HA 0.555 5.077 4.527 -0.008 0.000 0.322 96 F C -1.931 173.991 175.800 0.202 0.000 1.176 96 F CA -0.499 57.644 58.000 0.239 0.000 0.977 96 F CB 1.349 40.496 39.000 0.245 0.000 1.242 96 F HN 0.923 nan 8.300 nan 0.000 0.465 97 D N 3.596 123.612 120.400 -0.640 0.000 2.559 97 D HA 0.519 5.154 4.640 -0.008 0.000 0.250 97 D C -1.944 174.009 176.300 -0.578 0.000 1.135 97 D CA -0.699 53.005 54.000 -0.493 0.000 0.955 97 D CB 2.294 42.896 40.800 -0.329 0.000 1.442 97 D HN 0.488 nan 8.370 nan 0.000 0.471 98 Y N -0.258 119.829 120.300 -0.356 0.000 2.519 98 Y HA 0.603 5.148 4.550 -0.008 0.000 0.336 98 Y C -0.190 175.723 175.900 0.022 0.000 1.089 98 Y CA 0.302 58.289 58.100 -0.189 0.000 1.025 98 Y CB 1.713 40.103 38.460 -0.118 0.000 1.318 98 Y HN 1.034 nan 8.280 nan 0.000 0.452 99 G N 4.083 112.402 108.800 -0.802 0.000 2.334 99 G HA2 0.054 4.009 3.960 -0.008 0.000 0.249 99 G HA3 0.054 4.009 3.960 -0.008 0.000 0.249 99 G C -1.743 172.985 174.900 -0.286 0.000 1.327 99 G CA -1.022 43.759 45.100 -0.531 0.000 0.979 99 G HN 0.754 nan 8.290 nan 0.000 0.471 100 R N 1.010 121.458 120.500 -0.087 0.000 2.242 100 R HA 0.538 4.873 4.340 -0.008 0.000 0.334 100 R C -0.496 175.862 176.300 0.097 0.000 1.071 100 R CA -0.155 55.908 56.100 -0.061 0.000 0.922 100 R CB 0.024 30.276 30.300 -0.080 0.000 1.023 100 R HN 0.593 nan 8.270 nan 0.000 0.458 101 N N 2.729 121.429 118.700 0.001 0.000 2.732 101 N HA 0.186 4.921 4.740 -0.008 0.000 0.259 101 N C -1.667 173.825 175.510 -0.030 0.000 1.402 101 N CA -0.690 52.392 53.050 0.054 0.000 0.829 101 N CB 0.674 39.067 38.487 -0.158 0.000 1.495 101 N HN 0.264 nan 8.380 nan 0.000 0.511 102 Y N 0.176 120.464 120.300 -0.021 0.000 2.480 102 Y HA 0.337 4.882 4.550 -0.009 0.000 0.338 102 Y C 1.620 177.553 175.900 0.055 0.000 1.220 102 Y CA 0.717 58.813 58.100 -0.007 0.000 1.430 102 Y CB 0.354 38.848 38.460 0.056 0.000 1.311 102 Y HN 0.481 nan 8.280 nan 0.000 0.575 103 G N 0.753 109.700 108.800 0.246 0.000 2.539 103 G HA2 0.337 4.292 3.960 -0.008 0.000 0.258 103 G HA3 0.337 4.292 3.960 -0.008 0.000 0.258 103 G C 0.918 176.011 174.900 0.323 0.000 1.202 103 G CA -0.213 45.063 45.100 0.293 0.000 0.851 103 G HN 0.778 nan 8.290 nan 0.000 0.556 104 V N 0.290 120.364 119.914 0.267 0.000 2.407 104 V HA -0.157 3.958 4.120 -0.008 0.000 0.248 104 V C 2.575 178.765 176.094 0.159 0.000 1.055 104 V CA 1.838 64.236 62.300 0.163 0.000 1.049 104 V CB -0.996 30.869 31.823 0.071 0.000 0.662 104 V HN 0.382 nan 8.190 nan 0.000 0.455 105 V N -0.262 119.768 119.914 0.194 0.000 2.982 105 V HA -0.225 3.890 4.120 -0.008 0.000 0.265 105 V C 2.360 178.569 176.094 0.192 0.000 1.122 105 V CA 2.247 64.651 62.300 0.173 0.000 1.143 105 V CB -1.467 30.473 31.823 0.195 0.000 0.726 105 V HN 0.735 nan 8.190 nan 0.000 0.507 106 Y N 1.636 122.010 120.300 0.123 0.000 2.293 106 Y HA -0.161 4.384 4.550 -0.008 0.000 0.291 106 Y C 2.203 178.131 175.900 0.047 0.000 1.137 106 Y CA 1.238 59.405 58.100 0.112 0.000 1.202 106 Y CB -0.386 38.196 38.460 0.202 0.000 0.990 106 Y HN 0.353 nan 8.280 nan 0.000 0.537 107 D N 0.241 120.590 120.400 -0.085 0.000 2.149 107 D HA -0.267 4.368 4.640 -0.008 0.000 0.194 107 D C 2.213 178.339 176.300 -0.289 0.000 1.001 107 D CA 1.735 55.625 54.000 -0.183 0.000 0.849 107 D CB -0.513 40.254 40.800 -0.055 0.000 0.939 107 D HN 0.491 nan 8.370 nan 0.000 0.449 108 A N 0.549 123.229 122.820 -0.233 0.000 1.843 108 A HA -0.025 4.289 4.320 -0.008 0.000 0.213 108 A C 2.396 179.800 177.584 -0.299 0.000 1.202 108 A CA 0.573 52.417 52.037 -0.323 0.000 0.607 108 A CB -0.793 18.130 19.000 -0.128 0.000 0.847 108 A HN 0.198 nan 8.150 nan 0.000 0.445 109 L N 0.020 121.144 121.223 -0.165 0.000 2.349 109 L HA -0.140 4.195 4.340 -0.008 0.000 0.220 109 L C 2.640 179.415 176.870 -0.157 0.000 1.130 109 L CA 0.682 55.479 54.840 -0.072 0.000 0.791 109 L CB -0.847 41.276 42.059 0.106 0.000 0.918 109 L HN 0.515 nan 8.230 nan 0.000 0.444 110 G N -0.574 107.927 108.800 -0.498 0.000 2.440 110 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.218 110 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.218 110 G C 1.271 176.195 174.900 0.040 0.000 1.154 110 G CA 0.527 45.337 45.100 -0.484 0.000 0.767 110 G HN 0.217 nan 8.290 nan 0.000 0.552 111 Y N 1.847 122.098 120.300 -0.081 0.000 2.139 111 Y HA -0.198 4.347 4.550 -0.008 0.000 0.282 111 Y C 3.241 179.229 175.900 0.146 0.000 1.179 111 Y CA 1.469 59.613 58.100 0.072 0.000 1.161 111 Y CB -1.167 37.329 38.460 0.060 0.000 0.970 111 Y HN 0.377 nan 8.280 nan 0.000 0.511 112 T N -3.463 111.242 114.554 0.251 0.000 3.086 112 T HA 0.037 4.382 4.350 -0.008 0.000 0.250 112 T C 0.652 175.424 174.700 0.120 0.000 1.074 112 T CA 0.346 62.559 62.100 0.188 0.000 0.988 112 T CB -0.093 68.862 68.868 0.146 0.000 0.988 112 T HN -0.003 nan 8.240 nan 0.000 0.530 113 D N 1.348 121.811 120.400 0.105 0.000 2.845 113 D HA 0.189 4.824 4.640 -0.008 0.000 0.235 113 D C 0.565 176.876 176.300 0.018 0.000 1.158 113 D CA -0.228 53.831 54.000 0.098 0.000 0.990 113 D CB -0.110 40.812 40.800 0.202 0.000 1.094 113 D HN 0.228 nan 8.370 nan 0.000 0.486 114 M N 0.851 120.433 119.600 -0.030 0.000 2.289 114 M HA 0.144 4.619 4.480 -0.008 0.000 0.335 114 M C 0.227 176.463 176.300 -0.106 0.000 0.961 114 M CA -0.253 54.966 55.300 -0.136 0.000 1.018 114 M CB 0.199 32.598 32.600 -0.336 0.000 1.678 114 M HN 0.081 nan 8.290 nan 0.000 0.589 115 L N 1.456 122.653 121.223 -0.042 0.000 2.482 115 L HA 0.053 4.388 4.340 -0.008 0.000 0.273 115 L C -0.919 175.858 176.870 -0.156 0.000 1.228 115 L CA -0.655 54.159 54.840 -0.043 0.000 0.827 115 L CB -0.326 41.760 42.059 0.045 0.000 1.099 115 L HN -0.063 nan 8.230 nan 0.000 0.494 116 P HA -0.162 nan 4.420 nan 0.000 0.218 116 P C 0.727 177.552 177.300 -0.792 0.000 1.148 116 P CA 1.191 63.991 63.100 -0.501 0.000 0.822 116 P CB 0.458 31.939 31.700 -0.366 0.000 0.784 117 E N -2.985 116.890 120.200 -0.541 0.000 3.952 117 E HA 0.145 4.490 4.350 -0.008 0.000 0.223 117 E C 0.653 176.975 176.600 -0.463 0.000 1.295 117 E CA -0.008 56.034 56.400 -0.597 0.000 1.670 117 E CB -0.542 28.650 29.700 -0.847 0.000 1.588 117 E HN -0.157 nan 8.360 nan 0.000 0.664 118 F N 1.156 121.105 119.950 -0.001 0.000 2.023 118 F HA 0.541 5.062 4.527 -0.009 0.000 0.234 118 F C 1.694 177.541 175.800 0.078 0.000 0.954 118 F CA 0.790 58.828 58.000 0.063 0.000 1.180 118 F CB -0.707 38.322 39.000 0.049 0.000 1.932 118 F HN 0.340 nan 8.300 nan 0.000 0.556 119 G N -1.219 107.818 108.800 0.396 0.000 2.760 119 G HA2 0.352 4.307 3.960 -0.008 0.000 0.246 119 G HA3 0.352 4.307 3.960 -0.008 0.000 0.246 119 G C 0.631 175.636 174.900 0.176 0.000 1.359 119 G CA -0.182 45.084 45.100 0.277 0.000 0.861 119 G HN 1.893 nan 8.290 nan 0.000 0.541 120 G N -1.109 107.762 108.800 0.118 0.000 2.175 120 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.265 120 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.265 120 G C 0.913 175.801 174.900 -0.019 0.000 0.979 120 G CA 1.379 46.524 45.100 0.075 0.000 0.663 120 G HN 1.569 nan 8.290 nan 0.000 0.533 121 D N 0.193 120.591 120.400 -0.003 0.000 2.248 121 D HA -0.189 4.446 4.640 -0.008 0.000 0.189 121 D C 2.660 178.716 176.300 -0.407 0.000 1.011 121 D CA 2.587 56.516 54.000 -0.119 0.000 0.868 121 D CB -0.357 40.463 40.800 0.033 0.000 0.931 121 D HN 0.713 nan 8.370 nan 0.000 0.449 122 T N -2.342 112.062 114.554 -0.250 0.000 3.160 122 T HA 0.257 4.601 4.350 -0.008 0.000 0.257 122 T C 0.991 175.560 174.700 -0.217 0.000 1.147 122 T CA 0.374 62.328 62.100 -0.242 0.000 1.064 122 T CB 0.103 68.943 68.868 -0.046 0.000 0.949 122 T HN 0.171 nan 8.240 nan 0.000 0.526 123 A N 1.219 123.898 122.820 -0.236 0.000 3.215 123 A HA 0.544 4.859 4.320 -0.008 0.000 0.269 123 A C -0.533 176.959 177.584 -0.153 0.000 1.517 123 A CA -0.938 51.059 52.037 -0.067 0.000 1.221 123 A CB -0.921 18.124 19.000 0.075 0.000 1.160 123 A HN 0.514 nan 8.150 nan 0.000 0.620 124 Y N 1.132 121.425 120.300 -0.011 0.000 2.610 124 Y HA 0.193 4.738 4.550 -0.009 0.000 0.332 124 Y C 1.413 177.255 175.900 -0.097 0.000 1.201 124 Y CA 0.532 58.603 58.100 -0.048 0.000 1.465 124 Y CB 0.490 38.936 38.460 -0.024 0.000 1.283 124 Y HN 0.581 nan 8.280 nan 0.000 0.563 125 S N 1.713 117.410 115.700 -0.005 0.000 2.580 125 S HA 0.139 4.604 4.470 -0.008 0.000 0.274 125 S C -0.085 174.453 174.600 -0.103 0.000 1.329 125 S CA -0.598 57.531 58.200 -0.118 0.000 1.036 125 S CB 0.749 63.844 63.200 -0.175 0.000 0.919 125 S HN 0.812 nan 8.310 nan 0.000 0.515 126 D N -0.076 120.226 120.400 -0.164 0.000 2.800 126 D HA -0.150 4.485 4.640 -0.008 0.000 0.232 126 D C -0.660 175.509 176.300 -0.219 0.000 1.137 126 D CA 1.199 55.081 54.000 -0.196 0.000 0.718 126 D CB -1.108 39.587 40.800 -0.176 0.000 1.084 126 D HN 0.794 nan 8.370 nan 0.000 0.432 127 D N -0.895 119.403 120.400 -0.170 0.000 2.886 127 D HA 0.312 4.947 4.640 -0.008 0.000 0.355 127 D C 0.673 176.935 176.300 -0.063 0.000 1.274 127 D CA -0.514 53.407 54.000 -0.131 0.000 0.836 127 D CB -0.089 40.754 40.800 0.072 0.000 1.109 127 D HN 0.024 nan 8.370 nan 0.000 0.488 128 F N -0.826 118.954 119.950 -0.283 0.000 2.183 128 F HA -0.381 4.141 4.527 -0.008 0.000 0.318 128 F C 1.064 176.553 175.800 -0.518 0.000 1.131 128 F CA 0.909 58.591 58.000 -0.530 0.000 0.912 128 F CB -1.292 37.405 39.000 -0.505 0.000 4.134 128 F HN 0.080 nan 8.300 nan 0.000 0.137 129 F N 0.423 120.489 119.950 0.194 0.000 2.765 129 F HA 0.245 4.768 4.527 -0.007 0.000 0.302 129 F C 1.736 177.608 175.800 0.120 0.000 1.111 129 F CA 0.620 58.684 58.000 0.107 0.000 1.359 129 F CB -0.473 38.566 39.000 0.065 0.000 1.097 129 F HN 0.228 nan 8.300 nan 0.000 0.577 130 V N -2.814 117.253 119.914 0.255 0.000 3.406 130 V HA 0.551 4.666 4.120 -0.008 0.000 0.263 130 V C 0.928 177.132 176.094 0.183 0.000 1.172 130 V CA 0.921 63.364 62.300 0.239 0.000 1.140 130 V CB -0.626 31.321 31.823 0.207 0.000 0.784 130 V HN 0.157 nan 8.190 nan 0.000 0.467 131 G N -0.283 108.553 108.800 0.059 0.000 3.058 131 G HA2 0.493 4.448 3.960 -0.008 0.000 0.282 131 G HA3 0.493 4.448 3.960 -0.008 0.000 0.282 131 G C -0.975 173.763 174.900 -0.271 0.000 1.248 131 G CA -1.348 43.670 45.100 -0.136 0.000 0.822 131 G HN 0.219 nan 8.290 nan 0.000 0.579 132 R N -0.811 119.381 120.500 -0.513 0.000 2.543 132 R HA 0.522 4.857 4.340 -0.008 0.000 0.277 132 R C -0.766 175.348 176.300 -0.310 0.000 1.074 132 R CA -0.015 55.745 56.100 -0.567 0.000 1.076 132 R CB 1.190 31.085 30.300 -0.675 0.000 0.993 132 R HN 0.236 nan 8.270 nan 0.000 0.459 133 V N 0.356 120.125 119.914 -0.243 0.000 3.188 133 V HA 0.497 4.612 4.120 -0.008 0.000 0.305 133 V C 0.213 176.200 176.094 -0.179 0.000 1.232 133 V CA -1.120 61.059 62.300 -0.201 0.000 1.043 133 V CB 2.291 34.010 31.823 -0.174 0.000 1.068 133 V HN 0.942 nan 8.190 nan 0.000 0.439 134 G N -0.174 108.520 108.800 -0.176 0.000 2.412 134 G HA2 0.544 4.499 3.960 -0.008 0.000 0.318 134 G HA3 0.544 4.499 3.960 -0.008 0.000 0.318 134 G C 0.736 175.546 174.900 -0.151 0.000 1.146 134 G CA 0.022 45.027 45.100 -0.158 0.000 0.882 134 G HN 1.997 nan 8.290 nan 0.000 0.501 135 G N -0.823 107.852 108.800 -0.208 0.000 2.395 135 G HA2 0.062 4.017 3.960 -0.008 0.000 0.300 135 G HA3 0.062 4.017 3.960 -0.008 0.000 0.300 135 G C 0.181 175.076 174.900 -0.009 0.000 0.998 135 G CA 0.413 45.409 45.100 -0.174 0.000 1.046 135 G HN 1.743 nan 8.290 nan 0.000 0.513 136 V N -2.154 117.703 119.914 -0.094 0.000 2.435 136 V HA 0.905 5.020 4.120 -0.008 0.000 0.290 136 V C 0.493 176.678 176.094 0.152 0.000 1.030 136 V CA -0.887 61.452 62.300 0.065 0.000 0.881 136 V CB 1.676 33.517 31.823 0.031 0.000 0.983 136 V HN 1.485 nan 8.190 nan 0.000 0.445 137 A N 3.633 126.653 122.820 0.334 0.000 2.274 137 A HA 0.798 5.113 4.320 -0.008 0.000 0.309 137 A C 0.304 177.992 177.584 0.172 0.000 1.226 137 A CA -0.375 51.840 52.037 0.295 0.000 0.853 137 A CB 0.500 19.789 19.000 0.482 0.000 1.146 137 A HN 0.986 nan 8.150 nan 0.000 0.518 138 T N 1.679 116.198 114.554 -0.058 0.000 2.861 138 T HA 0.503 4.848 4.350 -0.008 0.000 0.287 138 T C -1.249 173.520 174.700 0.115 0.000 1.003 138 T CA -0.177 61.945 62.100 0.037 0.000 0.977 138 T CB 1.040 69.876 68.868 -0.053 0.000 0.996 138 T HN 0.536 nan 8.240 nan 0.000 0.448 139 Y N 2.769 123.133 120.300 0.107 0.000 2.331 139 Y HA 0.627 5.172 4.550 -0.008 0.000 0.334 139 Y C -0.429 175.445 175.900 -0.043 0.000 0.960 139 Y CA -1.038 57.136 58.100 0.125 0.000 1.130 139 Y CB 1.001 39.580 38.460 0.197 0.000 1.164 139 Y HN 0.552 nan 8.280 nan 0.000 0.458 140 R N 4.200 124.263 120.500 -0.729 0.000 2.778 140 R HA 0.451 4.785 4.340 -0.008 0.000 0.277 140 R C -1.282 174.339 176.300 -1.133 0.000 0.977 140 R CA -1.219 54.422 56.100 -0.764 0.000 0.950 140 R CB 1.866 31.938 30.300 -0.380 0.000 1.165 140 R HN 0.655 nan 8.270 nan 0.000 0.474 141 N N 0.258 118.309 118.700 -1.081 0.000 2.310 141 N HA 0.236 4.971 4.740 -0.008 0.000 0.292 141 N C -1.621 173.564 175.510 -0.542 0.000 1.049 141 N CA -0.258 52.206 53.050 -0.978 0.000 0.849 141 N CB 2.322 39.899 38.487 -1.517 0.000 1.532 141 N HN 0.433 nan 8.380 nan 0.000 0.479 142 S N 2.002 117.503 115.700 -0.333 0.000 2.475 142 S HA 0.358 4.823 4.470 -0.008 0.000 0.298 142 S C 0.007 174.593 174.600 -0.023 0.000 1.119 142 S CA -0.581 57.535 58.200 -0.139 0.000 1.085 142 S CB 0.612 63.745 63.200 -0.112 0.000 1.028 142 S HN 0.655 nan 8.310 nan 0.000 0.489 143 N N 1.619 120.370 118.700 0.086 0.000 2.716 143 N HA -0.220 4.515 4.740 -0.008 0.000 0.250 143 N C -0.196 175.500 175.510 0.309 0.000 1.033 143 N CA 0.550 53.714 53.050 0.189 0.000 0.727 143 N CB -1.447 37.120 38.487 0.134 0.000 0.950 143 N HN 0.819 nan 8.380 nan 0.000 0.541 144 F N 0.008 120.050 119.950 0.154 0.000 2.694 144 F HA -0.333 4.187 4.527 -0.012 0.000 0.215 144 F C 0.033 176.075 175.800 0.402 0.000 1.032 144 F CA 1.103 59.256 58.000 0.254 0.000 0.871 144 F CB -1.726 37.456 39.000 0.302 0.000 0.776 144 F HN 0.286 nan 8.300 nan 0.000 0.850 145 F N -0.078 119.868 119.950 -0.006 0.000 3.074 145 F HA -0.177 4.346 4.527 -0.006 0.000 0.289 145 F C 1.539 177.363 175.800 0.039 0.000 0.863 145 F CA 1.134 59.114 58.000 -0.033 0.000 1.121 145 F CB -1.578 37.341 39.000 -0.135 0.000 1.169 145 F HN 1.009 nan 8.300 nan 0.000 0.570 146 G N -0.812 108.106 108.800 0.196 0.000 2.184 146 G HA2 -0.375 3.580 3.960 -0.008 0.000 0.264 146 G HA3 -0.375 3.580 3.960 -0.008 0.000 0.264 146 G C 0.966 175.986 174.900 0.201 0.000 0.975 146 G CA 0.428 45.626 45.100 0.163 0.000 0.642 146 G HN 0.554 nan 8.290 nan 0.000 0.536 147 L N -0.509 120.890 121.223 0.294 0.000 2.072 147 L HA 0.182 4.517 4.340 -0.008 0.000 0.205 147 L C 0.948 177.974 176.870 0.259 0.000 1.079 147 L CA 1.073 56.086 54.840 0.289 0.000 0.752 147 L CB -0.244 42.061 42.059 0.410 0.000 0.906 147 L HN 0.167 nan 8.230 nan 0.000 0.436 148 V N 0.011 120.114 119.914 0.314 0.000 2.376 148 V HA 0.242 4.357 4.120 -0.008 0.000 0.287 148 V C -0.743 175.514 176.094 0.273 0.000 1.015 148 V CA -1.016 61.440 62.300 0.260 0.000 0.834 148 V CB 1.483 33.438 31.823 0.220 0.000 1.001 148 V HN 0.037 nan 8.190 nan 0.000 0.428 149 D N 3.831 124.371 120.400 0.233 0.000 2.458 149 D HA 0.353 4.988 4.640 -0.008 0.000 0.243 149 D C 1.303 177.723 176.300 0.200 0.000 1.146 149 D CA 1.787 55.897 54.000 0.183 0.000 0.877 149 D CB 1.511 42.395 40.800 0.141 0.000 1.176 149 D HN 1.003 nan 8.370 nan 0.000 0.461 150 G N 1.870 110.725 108.800 0.092 0.000 2.225 150 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.254 150 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.254 150 G C 0.261 175.237 174.900 0.127 0.000 0.988 150 G CA 0.045 45.107 45.100 -0.064 0.000 0.625 150 G HN 0.478 nan 8.290 nan 0.000 0.527 151 L N 2.207 123.655 121.223 0.375 0.000 2.261 151 L HA 0.643 4.978 4.340 -0.008 0.000 0.289 151 L C -0.406 176.661 176.870 0.329 0.000 1.059 151 L CA -0.704 54.401 54.840 0.443 0.000 0.816 151 L CB 0.573 42.854 42.059 0.370 0.000 1.191 151 L HN 0.221 nan 8.230 nan 0.000 0.431 152 N N 5.086 123.957 118.700 0.286 0.000 2.240 152 N HA 0.606 5.341 4.740 -0.008 0.000 0.302 152 N C -1.247 174.448 175.510 0.309 0.000 1.106 152 N CA -0.220 52.958 53.050 0.214 0.000 0.778 152 N CB 2.355 40.894 38.487 0.086 0.000 1.431 152 N HN 0.459 nan 8.380 nan 0.000 0.479 153 F N -0.851 119.113 119.950 0.024 0.000 2.662 153 F HA 0.915 5.439 4.527 -0.006 0.000 0.312 153 F C -1.552 174.235 175.800 -0.022 0.000 1.113 153 F CA -1.119 56.903 58.000 0.037 0.000 0.951 153 F CB 1.247 40.309 39.000 0.103 0.000 1.344 153 F HN 0.520 nan 8.300 nan 0.000 0.462 154 A N 1.240 124.093 122.820 0.054 0.000 2.589 154 A HA 0.717 5.032 4.320 -0.008 0.000 0.296 154 A C -2.272 175.410 177.584 0.163 0.000 1.062 154 A CA -0.488 51.509 52.037 -0.066 0.000 0.686 154 A CB 1.593 20.545 19.000 -0.080 0.000 1.282 154 A HN 1.933 nan 8.150 nan 0.000 0.404 155 V N 1.811 121.862 119.914 0.228 0.000 2.483 155 V HA 0.683 4.798 4.120 -0.008 0.000 0.297 155 V C -0.566 175.678 176.094 0.250 0.000 1.027 155 V CA -0.243 62.213 62.300 0.260 0.000 0.855 155 V CB 1.426 33.446 31.823 0.327 0.000 0.995 155 V HN 1.046 nan 8.190 nan 0.000 0.424 156 Q N 4.579 124.495 119.800 0.193 0.000 2.306 156 Q HA 0.480 4.815 4.340 -0.008 0.000 0.265 156 Q C -2.062 174.126 176.000 0.313 0.000 1.022 156 Q CA -0.821 55.123 55.803 0.234 0.000 0.853 156 Q CB 2.233 31.087 28.738 0.192 0.000 1.327 156 Q HN 0.853 nan 8.270 nan 0.000 0.449 157 Y N 4.033 124.477 120.300 0.240 0.000 2.338 157 Y HA 0.383 4.928 4.550 -0.008 0.000 0.328 157 Y C -1.679 174.385 175.900 0.273 0.000 0.965 157 Y CA -1.100 57.151 58.100 0.252 0.000 1.208 157 Y CB 1.012 39.601 38.460 0.215 0.000 1.132 157 Y HN 0.601 nan 8.280 nan 0.000 0.469 158 L N 6.758 127.832 121.223 -0.247 0.000 2.265 158 L HA 0.701 5.036 4.340 -0.008 0.000 0.288 158 L C 0.271 176.873 176.870 -0.446 0.000 1.058 158 L CA 0.011 54.725 54.840 -0.210 0.000 0.809 158 L CB 0.649 42.610 42.059 -0.163 0.000 1.179 158 L HN 0.785 nan 8.230 nan 0.000 0.429 159 G N 4.014 112.705 108.800 -0.181 0.000 2.476 159 G HA2 0.186 4.141 3.960 -0.008 0.000 0.269 159 G HA3 0.186 4.141 3.960 -0.008 0.000 0.269 159 G C -0.665 174.192 174.900 -0.072 0.000 1.195 159 G CA -0.710 44.352 45.100 -0.062 0.000 0.843 159 G HN 0.817 nan 8.290 nan 0.000 0.545 160 K N 1.037 121.422 120.400 -0.025 0.000 2.401 160 K HA 0.040 4.355 4.320 -0.008 0.000 0.278 160 K C -0.790 175.785 176.600 -0.042 0.000 1.018 160 K CA -0.047 56.219 56.287 -0.036 0.000 0.981 160 K CB 0.204 32.706 32.500 0.003 0.000 0.933 160 K HN 0.442 nan 8.250 nan 0.000 0.477 161 N N 4.296 122.946 118.700 -0.085 0.000 2.617 161 N HA 0.104 4.839 4.740 -0.008 0.000 0.263 161 N C -1.467 173.991 175.510 -0.087 0.000 1.074 161 N CA -0.393 52.605 53.050 -0.087 0.000 0.841 161 N CB 1.586 39.995 38.487 -0.130 0.000 1.221 161 N HN 0.559 nan 8.380 nan 0.000 0.529 162 E N 2.216 122.385 120.200 -0.053 0.000 1.924 162 E HA 0.188 4.533 4.350 -0.008 0.000 0.261 162 E C 0.069 176.643 176.600 -0.044 0.000 1.088 162 E CA -0.166 56.208 56.400 -0.044 0.000 0.909 162 E CB 1.097 30.784 29.700 -0.023 0.000 1.112 162 E HN 0.244 nan 8.360 nan 0.000 0.425 163 R N 1.090 121.555 120.500 -0.058 0.000 2.541 163 R HA 0.190 4.525 4.340 -0.008 0.000 0.254 163 R C 0.672 176.945 176.300 -0.044 0.000 1.130 163 R CA -0.868 55.199 56.100 -0.055 0.000 1.152 163 R CB 0.625 30.881 30.300 -0.073 0.000 1.222 163 R HN 0.270 nan 8.270 nan 0.000 0.579 164 D N 0.483 120.857 120.400 -0.044 0.000 2.221 164 D HA -0.075 4.560 4.640 -0.008 0.000 0.204 164 D C 0.127 176.403 176.300 -0.041 0.000 0.982 164 D CA 1.515 55.492 54.000 -0.038 0.000 0.857 164 D CB 0.071 40.847 40.800 -0.040 0.000 0.934 164 D HN 0.387 nan 8.370 nan 0.000 0.475 165 T N -0.427 114.098 114.554 -0.049 0.000 2.918 165 T HA 0.516 4.861 4.350 -0.008 0.000 0.286 165 T C 1.124 175.803 174.700 -0.034 0.000 1.026 165 T CA -0.399 61.671 62.100 -0.050 0.000 1.031 165 T CB 2.272 71.101 68.868 -0.066 0.000 1.046 165 T HN -0.088 nan 8.240 nan 0.000 0.479 166 A N 2.019 124.828 122.820 -0.019 0.000 1.897 166 A HA -0.027 4.288 4.320 -0.008 0.000 0.215 166 A C 2.235 179.883 177.584 0.106 0.000 1.181 166 A CA 1.422 53.489 52.037 0.050 0.000 0.620 166 A CB -0.532 18.498 19.000 0.050 0.000 0.821 166 A HN 0.722 nan 8.150 nan 0.000 0.443 167 R N 0.054 120.558 120.500 0.006 0.000 2.096 167 R HA -0.116 4.219 4.340 -0.008 0.000 0.240 167 R C 1.792 178.076 176.300 -0.027 0.000 1.139 167 R CA 1.888 57.992 56.100 0.007 0.000 0.952 167 R CB -0.332 29.907 30.300 -0.101 0.000 0.854 167 R HN 0.338 nan 8.270 nan 0.000 0.436 168 R N 0.436 120.889 120.500 -0.080 0.000 2.299 168 R HA 0.220 4.555 4.340 -0.008 0.000 0.197 168 R C 0.297 176.491 176.300 -0.177 0.000 0.971 168 R CA 0.208 56.229 56.100 -0.132 0.000 1.030 168 R CB -0.207 30.022 30.300 -0.117 0.000 0.932 168 R HN 0.122 nan 8.270 nan 0.000 0.477 169 S N 2.003 117.611 115.700 -0.152 0.000 2.632 169 S HA 0.321 4.786 4.470 -0.008 0.000 0.267 169 S C 0.280 174.667 174.600 -0.355 0.000 1.276 169 S CA -0.604 57.485 58.200 -0.184 0.000 0.998 169 S CB 1.025 64.169 63.200 -0.093 0.000 0.953 169 S HN 0.424 nan 8.310 nan 0.000 0.547 170 N N -0.234 118.267 118.700 -0.332 0.000 2.815 170 N HA 0.280 5.015 4.740 -0.008 0.000 0.253 170 N C -0.493 174.918 175.510 -0.164 0.000 1.202 170 N CA -0.865 51.912 53.050 -0.454 0.000 0.925 170 N CB 0.949 38.958 38.487 -0.798 0.000 1.622 170 N HN 0.611 nan 8.380 nan 0.000 0.497 171 G N 0.317 109.115 108.800 -0.003 0.000 2.510 171 G HA2 0.418 4.373 3.960 -0.008 0.000 0.280 171 G HA3 0.418 4.373 3.960 -0.008 0.000 0.280 171 G C -0.707 174.189 174.900 -0.007 0.000 1.386 171 G CA -0.385 44.724 45.100 0.016 0.000 1.047 171 G HN 0.734 nan 8.290 nan 0.000 0.527 172 D N -1.333 119.067 120.400 -0.001 0.000 2.312 172 D HA 0.580 5.215 4.640 -0.008 0.000 0.248 172 D C 0.464 176.749 176.300 -0.025 0.000 1.086 172 D CA 0.150 54.112 54.000 -0.064 0.000 0.948 172 D CB 1.580 42.374 40.800 -0.010 0.000 1.162 172 D HN 0.692 nan 8.370 nan 0.000 0.446 173 G N -1.221 107.522 108.800 -0.095 0.000 2.548 173 G HA2 0.552 4.507 3.960 -0.008 0.000 0.301 173 G HA3 0.552 4.507 3.960 -0.008 0.000 0.301 173 G C -1.754 173.270 174.900 0.206 0.000 1.349 173 G CA -0.759 44.427 45.100 0.143 0.000 0.792 173 G HN 0.455 nan 8.290 nan 0.000 0.481 174 V N -0.868 119.232 119.914 0.311 0.000 3.007 174 V HA 0.985 5.100 4.120 -0.008 0.000 0.311 174 V C 0.488 176.432 176.094 -0.250 0.000 1.120 174 V CA 0.121 62.519 62.300 0.163 0.000 0.980 174 V CB 1.801 33.752 31.823 0.213 0.000 1.033 174 V HN 1.662 nan 8.190 nan 0.000 0.429 175 G N 0.241 108.832 108.800 -0.349 0.000 2.684 175 G HA2 0.852 4.807 3.960 -0.008 0.000 0.290 175 G HA3 0.852 4.807 3.960 -0.008 0.000 0.290 175 G C -0.787 174.032 174.900 -0.135 0.000 1.425 175 G CA -0.162 44.609 45.100 -0.548 0.000 0.822 175 G HN 1.278 nan 8.290 nan 0.000 0.482 176 G N -1.034 107.739 108.800 -0.045 0.000 2.632 176 G HA2 0.765 4.720 3.960 -0.008 0.000 0.292 176 G HA3 0.765 4.720 3.960 -0.008 0.000 0.292 176 G C -0.705 174.254 174.900 0.097 0.000 1.465 176 G CA 0.482 45.630 45.100 0.080 0.000 0.824 176 G HN 1.661 nan 8.290 nan 0.000 0.509 177 S N -1.024 114.753 115.700 0.128 0.000 2.661 177 S HA 0.879 5.344 4.470 -0.008 0.000 0.285 177 S C -1.005 173.693 174.600 0.164 0.000 1.138 177 S CA -0.861 57.408 58.200 0.115 0.000 0.855 177 S CB 2.152 65.397 63.200 0.075 0.000 1.136 177 S HN 0.785 nan 8.310 nan 0.000 0.484 178 I N 1.716 122.367 120.570 0.135 0.000 2.586 178 I HA 0.459 4.624 4.170 -0.008 0.000 0.288 178 I C -1.006 175.193 176.117 0.137 0.000 1.147 178 I CA -0.253 61.145 61.300 0.163 0.000 1.047 178 I CB 2.400 40.471 38.000 0.118 0.000 1.244 178 I HN 0.942 nan 8.210 nan 0.000 0.429 179 S N 5.029 120.833 115.700 0.173 0.000 2.541 179 S HA 0.652 5.117 4.470 -0.008 0.000 0.280 179 S C -1.454 173.303 174.600 0.261 0.000 1.112 179 S CA -0.751 57.559 58.200 0.183 0.000 0.925 179 S CB 2.156 65.443 63.200 0.144 0.000 1.067 179 S HN 0.504 nan 8.310 nan 0.000 0.479 180 Y N 1.614 121.991 120.300 0.128 0.000 2.326 180 Y HA 0.473 5.019 4.550 -0.007 0.000 0.329 180 Y C -0.714 175.288 175.900 0.170 0.000 0.973 180 Y CA -0.696 57.480 58.100 0.127 0.000 1.162 180 Y CB 1.398 39.907 38.460 0.082 0.000 1.147 180 Y HN 0.794 nan 8.280 nan 0.000 0.456 181 E N 5.882 125.858 120.200 -0.373 0.000 2.179 181 E HA 0.281 4.626 4.350 -0.008 0.000 0.275 181 E C -1.915 174.468 176.600 -0.363 0.000 0.945 181 E CA -0.883 55.384 56.400 -0.221 0.000 0.792 181 E CB 2.877 32.507 29.700 -0.116 0.000 1.125 181 E HN 0.677 nan 8.360 nan 0.000 0.397 182 Y N 1.952 122.117 120.300 -0.225 0.000 2.424 182 Y HA 0.062 4.607 4.550 -0.008 0.000 0.323 182 Y C 0.676 176.660 175.900 0.141 0.000 1.174 182 Y CA -0.249 57.784 58.100 -0.110 0.000 1.060 182 Y CB 0.847 39.256 38.460 -0.086 0.000 1.314 182 Y HN 0.706 nan 8.280 nan 0.000 0.439 183 E N 3.511 123.490 120.200 -0.368 0.000 4.052 183 E HA -0.273 4.072 4.350 -0.008 0.000 0.197 183 E C 0.379 176.974 176.600 -0.008 0.000 1.231 183 E CA 2.451 58.763 56.400 -0.147 0.000 2.254 183 E CB -1.668 28.132 29.700 0.166 0.000 1.844 183 E HN 1.397 nan 8.360 nan 0.000 0.340 184 G N 0.004 108.871 108.800 0.110 0.000 5.371 184 G HA2 0.401 4.356 3.960 -0.008 0.000 0.208 184 G HA3 0.401 4.356 3.960 -0.008 0.000 0.208 184 G C -0.599 174.109 174.900 -0.319 0.000 0.815 184 G CA 0.029 45.000 45.100 -0.215 0.000 0.735 184 G HN 0.060 nan 8.290 nan 0.000 0.284 185 F N 0.595 120.582 119.950 0.063 0.000 2.507 185 F HA 0.815 5.337 4.527 -0.008 0.000 0.327 185 F C 0.663 176.483 175.800 0.034 0.000 1.068 185 F CA -0.757 57.305 58.000 0.103 0.000 0.965 185 F CB 2.571 41.688 39.000 0.194 0.000 1.192 185 F HN 0.129 nan 8.300 nan 0.000 0.476 186 G N 2.304 111.246 108.800 0.236 0.000 2.731 186 G HA2 0.611 4.566 3.960 -0.008 0.000 0.298 186 G HA3 0.611 4.566 3.960 -0.008 0.000 0.298 186 G C -2.291 172.841 174.900 0.386 0.000 1.424 186 G CA -0.471 44.767 45.100 0.230 0.000 1.029 186 G HN 0.551 nan 8.290 nan 0.000 0.518 187 I N 2.216 123.004 120.570 0.362 0.000 2.569 187 I HA 0.685 4.850 4.170 -0.008 0.000 0.290 187 I C -0.948 175.292 176.117 0.205 0.000 1.088 187 I CA -0.858 60.617 61.300 0.292 0.000 1.047 187 I CB 1.715 39.857 38.000 0.236 0.000 1.237 187 I HN 0.396 nan 8.210 nan 0.000 0.421 188 V N 4.187 124.144 119.914 0.071 0.000 2.925 188 V HA 0.988 5.103 4.120 -0.008 0.000 0.311 188 V C -0.081 176.011 176.094 -0.003 0.000 1.104 188 V CA -0.631 61.651 62.300 -0.029 0.000 0.954 188 V CB 1.603 33.262 31.823 -0.274 0.000 1.022 188 V HN 0.896 nan 8.190 nan 0.000 0.427 189 G N 0.755 109.573 108.800 0.031 0.000 2.719 189 G HA2 0.918 4.873 3.960 -0.008 0.000 0.298 189 G HA3 0.918 4.873 3.960 -0.008 0.000 0.298 189 G C -0.991 173.960 174.900 0.085 0.000 1.433 189 G CA -0.163 44.979 45.100 0.071 0.000 1.034 189 G HN 1.512 nan 8.290 nan 0.000 0.517 190 A N 1.140 124.045 122.820 0.141 0.000 2.549 190 A HA 0.888 5.203 4.320 -0.008 0.000 0.297 190 A C -1.945 175.799 177.584 0.266 0.000 1.061 190 A CA -0.729 51.398 52.037 0.150 0.000 0.690 190 A CB 1.956 21.013 19.000 0.095 0.000 1.287 190 A HN 1.834 nan 8.150 nan 0.000 0.402 191 Y N 0.114 120.434 120.300 0.034 0.000 2.592 191 Y HA 0.650 5.196 4.550 -0.007 0.000 0.334 191 Y C -0.189 175.621 175.900 -0.150 0.000 1.136 191 Y CA 0.109 58.234 58.100 0.043 0.000 1.042 191 Y CB 1.686 40.170 38.460 0.040 0.000 1.325 191 Y HN 1.481 nan 8.280 nan 0.000 0.457 192 G N 1.481 109.747 108.800 -0.890 0.000 2.677 192 G HA2 0.839 4.794 3.960 -0.008 0.000 0.291 192 G HA3 0.839 4.794 3.960 -0.008 0.000 0.291 192 G C -2.232 172.273 174.900 -0.657 0.000 1.435 192 G CA -0.408 44.092 45.100 -1.000 0.000 0.826 192 G HN 1.325 nan 8.290 nan 0.000 0.491 193 A N -1.000 121.770 122.820 -0.084 0.000 2.566 193 A HA 1.053 5.368 4.320 -0.008 0.000 0.297 193 A C -0.486 177.215 177.584 0.196 0.000 1.059 193 A CA 0.233 52.282 52.037 0.020 0.000 0.691 193 A CB 1.382 20.360 19.000 -0.036 0.000 1.282 193 A HN 2.523 nan 8.150 nan 0.000 0.401 194 A N 1.096 123.918 122.820 0.003 0.000 2.609 194 A HA 0.753 5.068 4.320 -0.008 0.000 0.291 194 A C -1.503 176.054 177.584 -0.045 0.000 1.096 194 A CA -0.675 51.378 52.037 0.028 0.000 0.684 194 A CB 0.898 19.940 19.000 0.071 0.000 1.282 194 A HN 0.705 nan 8.150 nan 0.000 0.412 195 D N 1.118 121.536 120.400 0.029 0.000 2.382 195 D HA 0.291 4.926 4.640 -0.008 0.000 0.245 195 D C 0.127 176.462 176.300 0.057 0.000 1.120 195 D CA 0.463 54.476 54.000 0.023 0.000 0.890 195 D CB 0.688 41.511 40.800 0.039 0.000 1.201 195 D HN 0.396 nan 8.370 nan 0.000 0.433 196 R N 0.252 120.761 120.500 0.015 0.000 2.500 196 R HA 0.325 4.660 4.340 -0.008 0.000 0.275 196 R C 0.611 176.935 176.300 0.041 0.000 1.051 196 R CA -0.461 55.667 56.100 0.046 0.000 1.088 196 R CB 0.913 31.197 30.300 -0.027 0.000 1.063 196 R HN 0.480 nan 8.270 nan 0.000 0.511 197 T N -1.264 113.314 114.554 0.040 0.000 2.881 197 T HA 0.134 4.479 4.350 -0.008 0.000 0.278 197 T C 1.112 175.831 174.700 0.033 0.000 0.982 197 T CA -0.982 61.134 62.100 0.026 0.000 0.989 197 T CB 0.869 69.741 68.868 0.008 0.000 1.058 197 T HN 0.412 nan 8.240 nan 0.000 0.529 198 N N 0.078 118.793 118.700 0.026 0.000 2.060 198 N HA -0.134 4.601 4.740 -0.008 0.000 0.195 198 N C 1.693 177.224 175.510 0.034 0.000 1.028 198 N CA 1.077 54.143 53.050 0.027 0.000 0.861 198 N CB -0.758 37.740 38.487 0.019 0.000 1.029 198 N HN 0.524 nan 8.380 nan 0.000 0.428 199 L N 1.787 123.029 121.223 0.032 0.000 2.079 199 L HA -0.166 4.169 4.340 -0.008 0.000 0.210 199 L C 2.249 179.162 176.870 0.073 0.000 1.081 199 L CA 1.612 56.474 54.840 0.036 0.000 0.752 199 L CB -0.651 41.420 42.059 0.021 0.000 0.896 199 L HN 0.182 nan 8.230 nan 0.000 0.433 200 Q N -0.802 119.064 119.800 0.109 0.000 2.046 200 Q HA -0.191 4.144 4.340 -0.008 0.000 0.200 200 Q C 2.074 178.187 176.000 0.187 0.000 0.975 200 Q CA 1.789 57.728 55.803 0.226 0.000 0.836 200 Q CB -0.151 28.702 28.738 0.192 0.000 0.896 200 Q HN 0.608 nan 8.270 nan 0.000 0.428 201 E N 0.436 120.698 120.200 0.103 0.000 2.204 201 E HA -0.152 4.193 4.350 -0.008 0.000 0.195 201 E C 1.762 178.402 176.600 0.067 0.000 0.990 201 E CA 0.762 57.209 56.400 0.078 0.000 0.821 201 E CB -0.073 29.654 29.700 0.046 0.000 0.750 201 E HN 0.312 nan 8.360 nan 0.000 0.477 202 A N 1.165 124.019 122.820 0.058 0.000 2.172 202 A HA -0.098 4.217 4.320 -0.008 0.000 0.216 202 A C 1.063 178.665 177.584 0.029 0.000 1.154 202 A CA 0.574 52.632 52.037 0.036 0.000 0.701 202 A CB 0.026 19.041 19.000 0.025 0.000 0.789 202 A HN 0.062 nan 8.150 nan 0.000 0.465 203 Q N -0.530 119.296 119.800 0.044 0.000 2.340 203 Q HA 0.206 4.541 4.340 -0.008 0.000 0.249 203 Q C -1.720 174.286 176.000 0.009 0.000 0.957 203 Q CA -1.949 53.859 55.803 0.008 0.000 0.882 203 Q CB 0.107 28.831 28.738 -0.022 0.000 1.235 203 Q HN 0.138 nan 8.270 nan 0.000 0.439 204 P HA -0.085 nan 4.420 nan 0.000 0.216 204 P C -0.084 177.213 177.300 -0.005 0.000 1.153 204 P CA 1.139 64.233 63.100 -0.010 0.000 0.848 204 P CB 0.287 31.974 31.700 -0.022 0.000 0.787 205 L N -0.755 120.454 121.223 -0.023 0.000 2.289 205 L HA 0.585 4.920 4.340 -0.008 0.000 0.285 205 L C 0.543 177.435 176.870 0.036 0.000 1.049 205 L CA -0.412 54.421 54.840 -0.012 0.000 0.804 205 L CB 0.616 42.644 42.059 -0.052 0.000 1.195 205 L HN 0.108 nan 8.230 nan 0.000 0.428 206 G N 2.260 111.096 108.800 0.059 0.000 3.039 206 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.686 206 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.686 206 G C -1.358 173.594 174.900 0.087 0.000 1.066 206 G CA -0.874 44.289 45.100 0.104 0.000 0.774 206 G HN 0.672 nan 8.290 nan 0.000 0.591 207 N N 0.759 119.494 118.700 0.059 0.000 2.371 207 N HA 0.876 5.611 4.740 -0.008 0.000 0.291 207 N C 0.198 175.724 175.510 0.025 0.000 1.053 207 N CA 1.081 54.156 53.050 0.042 0.000 0.870 207 N CB 1.857 40.363 38.487 0.032 0.000 1.503 207 N HN 2.068 nan 8.380 nan 0.000 0.485 208 G N 1.588 110.399 108.800 0.018 0.000 2.321 208 G HA2 0.174 4.129 3.960 -0.008 0.000 0.298 208 G HA3 0.174 4.129 3.960 -0.008 0.000 0.298 208 G C -0.715 174.181 174.900 -0.007 0.000 1.385 208 G CA -0.567 44.533 45.100 -0.000 0.000 0.856 208 G HN 0.420 nan 8.290 nan 0.000 0.584 209 K N -0.918 119.473 120.400 -0.014 0.000 2.440 209 K HA 0.272 4.587 4.320 -0.008 0.000 0.207 209 K C 0.043 176.623 176.600 -0.035 0.000 1.112 209 K CA 0.034 56.313 56.287 -0.013 0.000 1.036 209 K CB 0.979 33.481 32.500 0.003 0.000 0.935 209 K HN 0.143 nan 8.250 nan 0.000 0.564 210 K N 1.306 121.671 120.400 -0.058 0.000 2.426 210 K HA 0.487 4.802 4.320 -0.008 0.000 0.254 210 K C -1.663 174.833 176.600 -0.173 0.000 0.936 210 K CA -0.360 55.873 56.287 -0.090 0.000 0.801 210 K CB 1.948 34.427 32.500 -0.035 0.000 1.139 210 K HN 0.077 nan 8.250 nan 0.000 0.424 211 A N 3.715 126.333 122.820 -0.337 0.000 2.317 211 A HA 0.668 4.983 4.320 -0.008 0.000 0.327 211 A C -1.140 176.170 177.584 -0.456 0.000 1.178 211 A CA -0.551 51.175 52.037 -0.518 0.000 0.817 211 A CB 0.491 18.854 19.000 -1.060 0.000 1.189 211 A HN 0.789 nan 8.150 nan 0.000 0.489 212 E N 2.102 122.122 120.200 -0.300 0.000 2.308 212 E HA 0.600 4.945 4.350 -0.008 0.000 0.275 212 E C -1.427 175.073 176.600 -0.166 0.000 0.890 212 E CA -0.842 55.418 56.400 -0.233 0.000 0.754 212 E CB 1.379 31.014 29.700 -0.108 0.000 1.207 212 E HN 0.622 nan 8.360 nan 0.000 0.426 213 Q N 2.570 122.266 119.800 -0.173 0.000 2.413 213 Q HA 0.613 4.948 4.340 -0.008 0.000 0.276 213 Q C -1.248 174.784 176.000 0.054 0.000 1.099 213 Q CA -0.979 54.782 55.803 -0.069 0.000 0.814 213 Q CB 2.508 31.250 28.738 0.008 0.000 1.379 213 Q HN 0.759 nan 8.270 nan 0.000 0.436 214 W N -0.406 120.903 121.300 0.015 0.000 3.275 214 W HA 0.844 5.501 4.660 -0.006 0.000 0.306 214 W C -2.150 174.416 176.519 0.079 0.000 1.259 214 W CA -0.939 56.473 57.345 0.111 0.000 1.194 214 W CB 0.604 30.265 29.460 0.335 0.000 1.375 214 W HN 0.851 nan 8.180 nan 0.000 0.564 215 A N 1.707 124.818 122.820 0.485 0.000 2.601 215 A HA 0.846 5.161 4.320 -0.008 0.000 0.291 215 A C -0.860 176.919 177.584 0.325 0.000 1.075 215 A CA -0.345 51.866 52.037 0.291 0.000 0.671 215 A CB 1.403 20.425 19.000 0.038 0.000 1.277 215 A HN 1.086 nan 8.150 nan 0.000 0.417 216 T N -1.324 113.396 114.554 0.276 0.000 2.906 216 T HA 0.854 5.199 4.350 -0.008 0.000 0.295 216 T C -0.010 174.737 174.700 0.078 0.000 1.061 216 T CA -0.099 62.106 62.100 0.174 0.000 1.000 216 T CB 1.773 70.786 68.868 0.241 0.000 1.103 216 T HN 2.009 nan 8.240 nan 0.000 0.486 217 G N 0.563 109.334 108.800 -0.048 0.000 2.605 217 G HA2 0.757 4.712 3.960 -0.008 0.000 0.296 217 G HA3 0.757 4.712 3.960 -0.008 0.000 0.296 217 G C -1.893 173.113 174.900 0.177 0.000 1.304 217 G CA -1.034 44.027 45.100 -0.064 0.000 0.941 217 G HN 0.911 nan 8.290 nan 0.000 0.475 218 L N 0.270 121.743 121.223 0.417 0.000 2.513 218 L HA 0.631 4.966 4.340 -0.008 0.000 0.261 218 L C -1.138 175.908 176.870 0.294 0.000 0.945 218 L CA -0.897 54.170 54.840 0.378 0.000 0.848 218 L CB 2.632 44.833 42.059 0.238 0.000 1.334 218 L HN 0.881 nan 8.230 nan 0.000 0.407 219 K N 2.265 122.722 120.400 0.096 0.000 2.562 219 K HA 0.431 4.746 4.320 -0.008 0.000 0.267 219 K C -1.966 174.479 176.600 -0.259 0.000 0.938 219 K CA -0.905 55.237 56.287 -0.241 0.000 0.840 219 K CB 2.094 34.156 32.500 -0.730 0.000 1.390 219 K HN 0.309 nan 8.250 nan 0.000 0.428 220 Y N 2.078 122.080 120.300 -0.496 0.000 2.464 220 Y HA 0.377 4.922 4.550 -0.009 0.000 0.326 220 Y C -1.601 173.949 175.900 -0.583 0.000 0.969 220 Y CA -1.095 56.643 58.100 -0.604 0.000 1.270 220 Y CB 1.305 39.433 38.460 -0.553 0.000 1.103 220 Y HN 0.852 nan 8.280 nan 0.000 0.491 221 D N 5.029 124.800 120.400 -1.047 0.000 2.454 221 D HA 0.712 5.347 4.640 -0.008 0.000 0.247 221 D C -1.461 174.372 176.300 -0.780 0.000 1.129 221 D CA -0.035 53.484 54.000 -0.803 0.000 0.877 221 D CB 0.595 41.100 40.800 -0.491 0.000 1.082 221 D HN 0.741 nan 8.370 nan 0.000 0.537 222 A N 3.319 125.642 122.820 -0.828 0.000 2.586 222 A HA 0.515 4.830 4.320 -0.008 0.000 0.298 222 A C -0.577 176.812 177.584 -0.325 0.000 1.013 222 A CA -0.891 50.828 52.037 -0.530 0.000 0.707 222 A CB 0.276 18.967 19.000 -0.514 0.000 1.276 222 A HN 0.469 nan 8.150 nan 0.000 0.414 223 N N 1.962 120.568 118.700 -0.157 0.000 2.708 223 N HA -0.180 4.555 4.740 -0.008 0.000 0.255 223 N C 0.273 175.746 175.510 -0.062 0.000 1.046 223 N CA 1.093 54.116 53.050 -0.046 0.000 0.715 223 N CB -1.003 37.523 38.487 0.065 0.000 0.895 223 N HN 0.875 nan 8.380 nan 0.000 0.545 224 N N -2.241 116.343 118.700 -0.193 0.000 2.765 224 N HA -0.231 4.504 4.740 -0.008 0.000 0.248 224 N C -0.559 174.685 175.510 -0.444 0.000 1.063 224 N CA 1.469 54.266 53.050 -0.421 0.000 0.862 224 N CB -0.804 37.290 38.487 -0.656 0.000 1.145 224 N HN 0.695 nan 8.380 nan 0.000 0.581 225 I N 0.402 120.877 120.570 -0.158 0.000 2.378 225 I HA 0.249 4.414 4.170 -0.008 0.000 0.291 225 I C -0.581 175.471 176.117 -0.108 0.000 0.992 225 I CA -0.831 60.465 61.300 -0.006 0.000 1.154 225 I CB 1.433 39.548 38.000 0.192 0.000 1.315 225 I HN -0.062 nan 8.210 nan 0.000 0.448 226 Y N 7.471 127.699 120.300 -0.120 0.000 2.326 226 Y HA 0.614 5.159 4.550 -0.008 0.000 0.329 226 Y C -1.409 174.463 175.900 -0.047 0.000 0.973 226 Y CA -0.583 57.429 58.100 -0.147 0.000 1.162 226 Y CB 1.144 39.514 38.460 -0.150 0.000 1.147 226 Y HN 0.337 nan 8.280 nan 0.000 0.456 227 L N 5.753 126.743 121.223 -0.388 0.000 2.410 227 L HA 0.950 5.285 4.340 -0.008 0.000 0.270 227 L C -0.924 175.777 176.870 -0.283 0.000 0.983 227 L CA -0.974 53.784 54.840 -0.137 0.000 0.822 227 L CB 1.935 43.992 42.059 -0.003 0.000 1.285 227 L HN 0.734 nan 8.230 nan 0.000 0.409 228 A N 2.607 125.394 122.820 -0.056 0.000 2.572 228 A HA 0.980 5.295 4.320 -0.008 0.000 0.295 228 A C -1.509 176.161 177.584 0.144 0.000 1.072 228 A CA -0.336 51.712 52.037 0.018 0.000 0.691 228 A CB 2.138 21.195 19.000 0.095 0.000 1.291 228 A HN 0.798 nan 8.150 nan 0.000 0.404 229 A N 1.145 124.077 122.820 0.187 0.000 2.486 229 A HA 0.830 5.145 4.320 -0.008 0.000 0.300 229 A C -0.881 176.820 177.584 0.195 0.000 1.048 229 A CA -0.579 51.567 52.037 0.181 0.000 0.696 229 A CB 1.308 20.405 19.000 0.162 0.000 1.278 229 A HN 0.874 nan 8.150 nan 0.000 0.405 230 N N -0.441 118.357 118.700 0.163 0.000 2.242 230 N HA 0.673 5.408 4.740 -0.008 0.000 0.292 230 N C -1.916 173.692 175.510 0.164 0.000 1.125 230 N CA -0.347 52.784 53.050 0.135 0.000 0.783 230 N CB 2.308 40.839 38.487 0.072 0.000 1.558 230 N HN 0.684 nan 8.380 nan 0.000 0.472 231 Y N 0.457 120.783 120.300 0.043 0.000 2.442 231 Y HA 0.659 5.204 4.550 -0.009 0.000 0.330 231 Y C -0.883 174.987 175.900 -0.050 0.000 1.100 231 Y CA -0.389 57.720 58.100 0.014 0.000 1.034 231 Y CB 1.453 39.958 38.460 0.074 0.000 1.285 231 Y HN 0.591 nan 8.280 nan 0.000 0.440 232 G N 3.708 111.888 108.800 -1.033 0.000 2.645 232 G HA2 0.654 4.609 3.960 -0.008 0.000 0.292 232 G HA3 0.654 4.609 3.960 -0.008 0.000 0.292 232 G C -1.909 172.174 174.900 -1.362 0.000 1.415 232 G CA -0.982 43.483 45.100 -1.058 0.000 0.785 232 G HN 0.563 nan 8.290 nan 0.000 0.483 233 E N -1.224 118.064 120.200 -1.519 0.000 2.433 233 E HA 0.654 4.999 4.350 -0.008 0.000 0.278 233 E C -1.178 175.015 176.600 -0.678 0.000 0.976 233 E CA -0.925 54.901 56.400 -0.958 0.000 0.793 233 E CB 2.707 31.962 29.700 -0.742 0.000 1.311 233 E HN 0.742 nan 8.360 nan 0.000 0.460 234 T N -0.882 113.482 114.554 -0.315 0.000 2.894 234 T HA 0.604 4.949 4.350 -0.008 0.000 0.309 234 T C -0.930 173.719 174.700 -0.084 0.000 1.208 234 T CA -1.167 60.828 62.100 -0.175 0.000 1.016 234 T CB 1.584 70.365 68.868 -0.144 0.000 1.192 234 T HN 0.174 nan 8.240 nan 0.000 0.491 235 R N 2.430 122.887 120.500 -0.071 0.000 2.437 235 R HA 0.450 4.785 4.340 -0.008 0.000 0.310 235 R C 0.006 176.235 176.300 -0.119 0.000 0.955 235 R CA -0.770 55.299 56.100 -0.052 0.000 0.851 235 R CB 0.698 30.989 30.300 -0.016 0.000 1.161 235 R HN 0.923 nan 8.270 nan 0.000 0.446 236 N N 1.422 120.077 118.700 -0.076 0.000 2.708 236 N HA -0.263 4.472 4.740 -0.008 0.000 0.251 236 N C 0.105 175.470 175.510 -0.241 0.000 1.017 236 N CA 1.170 54.166 53.050 -0.091 0.000 0.742 236 N CB -0.624 37.796 38.487 -0.111 0.000 0.943 236 N HN 0.745 nan 8.380 nan 0.000 0.539 237 A N -1.393 121.330 122.820 -0.162 0.000 2.141 237 A HA 0.138 4.453 4.320 -0.008 0.000 0.196 237 A C 0.791 178.404 177.584 0.049 0.000 1.502 237 A CA 0.267 52.186 52.037 -0.195 0.000 1.075 237 A CB 0.448 19.284 19.000 -0.273 0.000 1.217 237 A HN 0.187 nan 8.150 nan 0.000 0.477 238 T N 4.638 119.221 114.554 0.049 0.000 2.752 238 T HA 0.366 4.711 4.350 -0.008 0.000 0.295 238 T C -2.664 172.035 174.700 -0.002 0.000 0.923 238 T CA -0.795 61.270 62.100 -0.058 0.000 1.112 238 T CB 0.815 69.643 68.868 -0.065 0.000 0.884 238 T HN 0.240 nan 8.240 nan 0.000 0.525 239 P HA 0.251 nan 4.420 nan 0.000 0.268 239 P C -0.500 176.619 177.300 -0.301 0.000 1.204 239 P CA -0.188 62.761 63.100 -0.252 0.000 0.768 239 P CB 0.428 31.947 31.700 -0.303 0.000 0.842 240 I N -0.941 119.456 120.570 -0.288 0.000 3.074 240 I HA 0.748 4.913 4.170 -0.008 0.000 0.310 240 I C -0.992 175.000 176.117 -0.207 0.000 1.153 240 I CA -0.867 60.314 61.300 -0.198 0.000 0.993 240 I CB 2.610 40.536 38.000 -0.124 0.000 1.237 240 I HN 0.083 nan 8.210 nan 0.000 0.443 241 T N 2.055 116.513 114.554 -0.159 0.000 2.956 241 T HA 0.319 4.664 4.350 -0.008 0.000 0.312 241 T C -1.091 173.525 174.700 -0.141 0.000 1.151 241 T CA -0.544 61.463 62.100 -0.155 0.000 1.024 241 T CB 1.443 70.215 68.868 -0.161 0.000 1.140 241 T HN 0.682 nan 8.240 nan 0.000 0.473 242 N N 2.264 120.887 118.700 -0.127 0.000 2.546 242 N HA 0.185 4.920 4.740 -0.008 0.000 0.238 242 N C 0.991 176.386 175.510 -0.191 0.000 0.984 242 N CA -0.490 52.486 53.050 -0.123 0.000 0.935 242 N CB 0.833 39.297 38.487 -0.037 0.000 1.122 242 N HN 0.428 nan 8.380 nan 0.000 0.510 243 K N 2.325 122.501 120.400 -0.373 0.000 2.281 243 K HA -0.106 4.209 4.320 -0.008 0.000 0.203 243 K C 0.712 177.078 176.600 -0.389 0.000 1.046 243 K CA 1.295 57.312 56.287 -0.451 0.000 0.938 243 K CB 0.019 32.127 32.500 -0.653 0.000 0.737 243 K HN 0.459 nan 8.250 nan 0.000 0.458 244 F N 0.543 120.479 119.950 -0.023 0.000 2.188 244 F HA -0.062 4.460 4.527 -0.008 0.000 0.289 244 F C 2.673 178.461 175.800 -0.020 0.000 1.082 244 F CA 1.214 59.203 58.000 -0.019 0.000 1.282 244 F CB -1.323 37.669 39.000 -0.014 0.000 1.060 244 F HN -0.009 nan 8.300 nan 0.000 0.493 245 T N -2.907 111.734 114.554 0.146 0.000 3.118 245 T HA 0.008 4.353 4.350 -0.008 0.000 0.260 245 T C 0.769 175.480 174.700 0.018 0.000 1.139 245 T CA 0.682 62.825 62.100 0.071 0.000 1.085 245 T CB -0.914 67.984 68.868 0.052 0.000 0.934 245 T HN 0.330 nan 8.240 nan 0.000 0.518 246 N N 0.598 119.290 118.700 -0.013 0.000 2.735 246 N HA -0.138 4.597 4.740 -0.008 0.000 0.248 246 N C -0.887 174.591 175.510 -0.053 0.000 1.083 246 N CA 0.980 54.003 53.050 -0.045 0.000 0.703 246 N CB -1.367 37.103 38.487 -0.029 0.000 1.005 246 N HN 0.511 nan 8.380 nan 0.000 0.550 247 T N -0.316 114.204 114.554 -0.056 0.000 2.945 247 T HA 0.737 5.082 4.350 -0.008 0.000 0.286 247 T C -0.046 174.594 174.700 -0.100 0.000 1.025 247 T CA -0.434 61.627 62.100 -0.064 0.000 1.039 247 T CB 1.772 70.615 68.868 -0.041 0.000 1.068 247 T HN 0.120 nan 8.240 nan 0.000 0.497 248 S N -0.521 115.106 115.700 -0.122 0.000 2.697 248 S HA 0.979 5.444 4.470 -0.008 0.000 0.289 248 S C 0.156 174.619 174.600 -0.228 0.000 1.149 248 S CA -0.376 57.712 58.200 -0.187 0.000 0.850 248 S CB 2.089 65.165 63.200 -0.208 0.000 1.151 248 S HN 1.212 nan 8.310 nan 0.000 0.491 249 G N 0.031 108.598 108.800 -0.389 0.000 2.534 249 G HA2 0.392 4.347 3.960 -0.008 0.000 0.142 249 G HA3 0.392 4.347 3.960 -0.008 0.000 0.142 249 G C -2.305 172.103 174.900 -0.820 0.000 1.178 249 G CA -0.653 44.149 45.100 -0.496 0.000 1.037 249 G HN 0.510 nan 8.290 nan 0.000 0.474 250 F N 0.891 120.809 119.950 -0.053 0.000 2.599 250 F HA 0.770 5.292 4.527 -0.008 0.000 0.311 250 F C 0.616 176.381 175.800 -0.058 0.000 1.076 250 F CA -0.312 57.648 58.000 -0.066 0.000 0.937 250 F CB 2.305 41.279 39.000 -0.043 0.000 1.282 250 F HN 0.752 nan 8.300 nan 0.000 0.460 251 A N 1.859 124.748 122.820 0.115 0.000 2.450 251 A HA 0.222 4.537 4.320 -0.008 0.000 0.255 251 A C 1.038 178.653 177.584 0.052 0.000 1.096 251 A CA -0.375 51.690 52.037 0.048 0.000 0.778 251 A CB 0.022 19.029 19.000 0.011 0.000 1.031 251 A HN 0.885 nan 8.150 nan 0.000 0.494 252 N N 0.496 119.219 118.700 0.039 0.000 2.223 252 N HA -0.075 4.660 4.740 -0.008 0.000 0.185 252 N C 0.329 175.846 175.510 0.011 0.000 1.016 252 N CA 1.204 54.271 53.050 0.028 0.000 0.863 252 N CB 0.078 38.582 38.487 0.028 0.000 0.983 252 N HN 0.516 nan 8.380 nan 0.000 0.429 253 K N -0.039 120.364 120.400 0.006 0.000 2.556 253 K HA 0.288 4.603 4.320 -0.008 0.000 0.274 253 K C -1.271 175.314 176.600 -0.025 0.000 0.966 253 K CA -0.302 55.980 56.287 -0.007 0.000 0.865 253 K CB 2.024 34.532 32.500 0.014 0.000 1.444 253 K HN 0.104 nan 8.250 nan 0.000 0.433 254 T N -0.793 113.723 114.554 -0.062 0.000 3.041 254 T HA 0.451 4.796 4.350 -0.008 0.000 0.321 254 T C -1.049 173.557 174.700 -0.156 0.000 1.184 254 T CA -0.817 61.232 62.100 -0.086 0.000 1.050 254 T CB 1.721 70.537 68.868 -0.086 0.000 1.159 254 T HN 0.344 nan 8.240 nan 0.000 0.469 255 Q N 1.606 121.324 119.800 -0.136 0.000 2.368 255 Q HA 0.474 4.809 4.340 -0.008 0.000 0.263 255 Q C -1.340 174.506 176.000 -0.258 0.000 1.009 255 Q CA -0.605 55.076 55.803 -0.204 0.000 0.818 255 Q CB 1.090 29.819 28.738 -0.015 0.000 1.239 255 Q HN 0.599 nan 8.270 nan 0.000 0.464 256 D N 2.231 122.350 120.400 -0.469 0.000 2.217 256 D HA 0.421 5.056 4.640 -0.008 0.000 0.243 256 D C -0.915 175.189 176.300 -0.327 0.000 1.054 256 D CA -0.321 53.470 54.000 -0.348 0.000 0.838 256 D CB 1.898 42.516 40.800 -0.303 0.000 1.162 256 D HN 0.131 nan 8.370 nan 0.000 0.472 257 V N 2.753 122.577 119.914 -0.151 0.000 2.638 257 V HA 0.460 4.575 4.120 -0.008 0.000 0.306 257 V C -0.740 175.309 176.094 -0.075 0.000 1.052 257 V CA -0.809 61.481 62.300 -0.015 0.000 0.885 257 V CB 2.134 34.019 31.823 0.104 0.000 0.999 257 V HN 0.349 nan 8.190 nan 0.000 0.424 258 L N 5.706 126.928 121.223 -0.001 0.000 2.408 258 L HA 0.689 5.024 4.340 -0.008 0.000 0.268 258 L C -0.725 176.194 176.870 0.083 0.000 0.986 258 L CA -0.348 54.484 54.840 -0.012 0.000 0.820 258 L CB 1.945 44.007 42.059 0.004 0.000 1.303 258 L HN 0.526 nan 8.230 nan 0.000 0.411 259 L N 3.406 124.690 121.223 0.101 0.000 2.436 259 L HA 0.790 5.125 4.340 -0.008 0.000 0.268 259 L C -0.854 176.113 176.870 0.161 0.000 0.974 259 L CA -0.753 54.180 54.840 0.155 0.000 0.826 259 L CB 2.675 44.851 42.059 0.196 0.000 1.291 259 L HN 0.227 nan 8.230 nan 0.000 0.406 260 V N 1.202 121.220 119.914 0.173 0.000 2.876 260 V HA 0.889 5.004 4.120 -0.008 0.000 0.312 260 V C -0.471 175.735 176.094 0.187 0.000 1.085 260 V CA -0.640 61.774 62.300 0.189 0.000 0.945 260 V CB 1.942 33.906 31.823 0.234 0.000 1.017 260 V HN 0.828 nan 8.190 nan 0.000 0.428 261 A N 3.572 126.496 122.820 0.174 0.000 2.446 261 A HA 0.823 5.138 4.320 -0.008 0.000 0.282 261 A C -0.910 176.759 177.584 0.141 0.000 1.102 261 A CA -0.491 51.638 52.037 0.153 0.000 0.737 261 A CB 1.355 20.431 19.000 0.127 0.000 1.212 261 A HN 0.805 nan 8.150 nan 0.000 0.434 262 Q N 0.625 120.517 119.800 0.154 0.000 2.345 262 Q HA 0.514 4.849 4.340 -0.008 0.000 0.275 262 Q C -1.962 174.090 176.000 0.087 0.000 1.063 262 Q CA -0.654 55.204 55.803 0.092 0.000 0.819 262 Q CB 3.075 31.838 28.738 0.042 0.000 1.356 262 Q HN 0.737 nan 8.270 nan 0.000 0.418 263 Y N 1.165 121.398 120.300 -0.112 0.000 2.391 263 Y HA 0.344 4.889 4.550 -0.008 0.000 0.341 263 Y C -1.055 174.671 175.900 -0.291 0.000 0.965 263 Y CA -0.742 57.255 58.100 -0.171 0.000 1.067 263 Y CB 1.989 40.331 38.460 -0.197 0.000 1.199 263 Y HN 0.545 nan 8.280 nan 0.000 0.450 264 Q N 5.567 124.793 119.800 -0.957 0.000 2.421 264 Q HA 0.351 4.686 4.340 -0.008 0.000 0.242 264 Q C -1.704 174.025 176.000 -0.453 0.000 1.024 264 Q CA -0.272 55.168 55.803 -0.605 0.000 0.891 264 Q CB -0.091 28.381 28.738 -0.443 0.000 1.222 264 Q HN 0.512 nan 8.270 nan 0.000 0.483 265 F N 1.572 121.433 119.950 -0.148 0.000 2.485 265 F HA 0.059 4.581 4.527 -0.008 0.000 0.327 265 F C 1.270 177.043 175.800 -0.046 0.000 1.203 265 F CA -0.321 57.701 58.000 0.036 0.000 1.295 265 F CB 0.522 39.470 39.000 -0.086 0.000 1.191 265 F HN 0.582 nan 8.300 nan 0.000 0.588 266 D N 0.949 121.580 120.400 0.384 0.000 2.123 266 D HA -0.179 4.456 4.640 -0.008 0.000 0.200 266 D C 1.869 178.319 176.300 0.249 0.000 0.976 266 D CA 1.420 55.565 54.000 0.241 0.000 0.831 266 D CB -0.450 40.493 40.800 0.238 0.000 0.974 266 D HN 0.471 nan 8.370 nan 0.000 0.469 267 F N -0.804 119.236 119.950 0.151 0.000 2.771 267 F HA 0.352 4.874 4.527 -0.008 0.000 0.299 267 F C 1.580 177.495 175.800 0.191 0.000 1.177 267 F CA 0.450 58.544 58.000 0.158 0.000 1.450 267 F CB -0.403 38.691 39.000 0.156 0.000 1.114 267 F HN 0.048 nan 8.300 nan 0.000 0.587 268 G N 0.193 108.879 108.800 -0.191 0.000 2.316 268 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.203 268 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.203 268 G C -0.263 174.484 174.900 -0.254 0.000 0.999 268 G CA -0.213 44.700 45.100 -0.311 0.000 0.649 268 G HN 0.434 nan 8.290 nan 0.000 0.489 269 L N 1.789 122.826 121.223 -0.311 0.000 2.410 269 L HA 0.714 5.049 4.340 -0.008 0.000 0.273 269 L C 0.724 177.513 176.870 -0.136 0.000 1.152 269 L CA 0.051 54.844 54.840 -0.078 0.000 0.855 269 L CB 0.703 42.709 42.059 -0.087 0.000 1.129 269 L HN 0.260 nan 8.230 nan 0.000 0.463 270 R N 6.939 127.404 120.500 -0.057 0.000 2.629 270 R HA 0.397 4.732 4.340 -0.008 0.000 0.275 270 R C -2.659 173.596 176.300 -0.074 0.000 1.719 270 R CA -1.610 54.427 56.100 -0.106 0.000 1.472 270 R CB 0.891 31.223 30.300 0.052 0.000 1.237 270 R HN 0.470 nan 8.270 nan 0.000 0.589 271 P HA 0.027 nan 4.420 nan 0.000 0.270 271 P C -0.757 176.537 177.300 -0.010 0.000 1.223 271 P CA -0.054 63.023 63.100 -0.038 0.000 0.785 271 P CB 1.564 33.236 31.700 -0.047 0.000 0.923 272 S N 1.262 116.982 115.700 0.033 0.000 2.549 272 S HA 0.696 5.161 4.470 -0.008 0.000 0.280 272 S C -1.269 173.388 174.600 0.094 0.000 1.109 272 S CA -0.692 57.541 58.200 0.056 0.000 0.905 272 S CB 0.535 63.764 63.200 0.047 0.000 1.081 272 S HN 0.239 nan 8.310 nan 0.000 0.477 273 I N 2.629 123.269 120.570 0.117 0.000 2.607 273 I HA 0.767 4.932 4.170 -0.008 0.000 0.290 273 I C -0.293 175.933 176.117 0.183 0.000 1.129 273 I CA -0.322 61.069 61.300 0.152 0.000 1.042 273 I CB 1.356 39.433 38.000 0.129 0.000 1.242 273 I HN 0.894 nan 8.210 nan 0.000 0.421 274 A N 5.454 128.417 122.820 0.238 0.000 2.610 274 A HA 0.772 5.087 4.320 -0.008 0.000 0.291 274 A C -2.407 175.348 177.584 0.285 0.000 1.086 274 A CA -0.485 51.692 52.037 0.234 0.000 0.677 274 A CB 2.133 21.247 19.000 0.190 0.000 1.278 274 A HN 0.547 nan 8.150 nan 0.000 0.414 275 Y N 0.348 120.648 120.300 0.000 0.000 2.406 275 Y HA 0.697 5.242 4.550 -0.009 0.000 0.340 275 Y C -0.630 175.073 175.900 -0.329 0.000 0.975 275 Y CA -0.385 57.586 58.100 -0.214 0.000 1.056 275 Y CB 2.383 40.756 38.460 -0.145 0.000 1.210 275 Y HN 0.674 nan 8.280 nan 0.000 0.448 276 T N 6.719 120.481 114.554 -1.321 0.000 2.879 276 T HA 0.443 4.788 4.350 -0.008 0.000 0.290 276 T C -1.408 172.566 174.700 -1.210 0.000 0.993 276 T CA -0.937 60.502 62.100 -1.102 0.000 0.975 276 T CB 1.174 69.367 68.868 -1.124 0.000 0.981 276 T HN 0.525 nan 8.240 nan 0.000 0.439 277 K N 1.975 121.923 120.400 -0.753 0.000 2.615 277 K HA 0.518 4.833 4.320 -0.008 0.000 0.249 277 K C -1.354 175.094 176.600 -0.253 0.000 0.977 277 K CA -0.425 55.561 56.287 -0.502 0.000 0.833 277 K CB 1.565 33.812 32.500 -0.422 0.000 1.208 277 K HN 0.579 nan 8.250 nan 0.000 0.443 278 S N 3.784 119.379 115.700 -0.175 0.000 2.478 278 S HA 0.408 4.873 4.470 -0.008 0.000 0.312 278 S C -1.455 173.109 174.600 -0.060 0.000 1.094 278 S CA -0.731 57.408 58.200 -0.102 0.000 1.081 278 S CB 0.743 63.913 63.200 -0.049 0.000 1.007 278 S HN 0.616 nan 8.310 nan 0.000 0.475 279 K N 3.799 124.169 120.400 -0.051 0.000 2.426 279 K HA 0.721 5.036 4.320 -0.008 0.000 0.254 279 K C -0.752 175.837 176.600 -0.019 0.000 0.936 279 K CA -0.712 55.561 56.287 -0.022 0.000 0.801 279 K CB 1.560 34.056 32.500 -0.007 0.000 1.139 279 K HN 0.616 nan 8.250 nan 0.000 0.424 280 A N 4.186 127.001 122.820 -0.007 0.000 2.316 280 A HA 0.468 4.783 4.320 -0.008 0.000 0.284 280 A C -0.827 176.760 177.584 0.005 0.000 1.115 280 A CA -0.480 51.554 52.037 -0.005 0.000 0.812 280 A CB 0.529 19.528 19.000 -0.002 0.000 1.064 280 A HN 0.812 nan 8.150 nan 0.000 0.489 281 K N 0.739 121.144 120.400 0.008 0.000 2.385 281 K HA 0.454 4.769 4.320 -0.008 0.000 0.248 281 K C -1.199 175.413 176.600 0.019 0.000 0.955 281 K CA -0.888 55.410 56.287 0.018 0.000 0.816 281 K CB 1.607 34.121 32.500 0.023 0.000 1.250 281 K HN 0.632 nan 8.250 nan 0.000 0.434 282 D N -0.024 120.390 120.400 0.023 0.000 2.945 282 D HA -0.133 4.502 4.640 -0.008 0.000 0.225 282 D C -0.435 175.878 176.300 0.022 0.000 1.158 282 D CA 0.682 54.696 54.000 0.023 0.000 0.805 282 D CB -1.498 39.317 40.800 0.026 0.000 1.098 282 D HN 0.145 nan 8.370 nan 0.000 0.426 283 V N 1.994 121.919 119.914 0.020 0.000 2.479 283 V HA -0.024 4.091 4.120 -0.008 0.000 0.281 283 V C 1.169 177.274 176.094 0.018 0.000 1.031 283 V CA -0.337 61.973 62.300 0.017 0.000 1.038 283 V CB 0.804 32.635 31.823 0.014 0.000 0.981 283 V HN 0.076 nan 8.190 nan 0.000 0.478 284 E N 4.493 124.703 120.200 0.017 0.000 2.652 284 E HA 0.003 4.347 4.350 -0.008 0.000 0.255 284 E C 1.287 177.898 176.600 0.018 0.000 0.952 284 E CA 0.758 57.169 56.400 0.017 0.000 0.947 284 E CB -0.242 29.468 29.700 0.015 0.000 0.912 284 E HN 1.084 nan 8.360 nan 0.000 0.489 285 G N 2.896 111.707 108.800 0.019 0.000 2.220 285 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.269 285 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.269 285 G C 0.729 175.643 174.900 0.023 0.000 0.977 285 G CA 0.574 45.686 45.100 0.019 0.000 0.634 285 G HN 0.585 nan 8.290 nan 0.000 0.539 286 I N -1.303 119.282 120.570 0.025 0.000 3.518 286 I HA 0.455 4.620 4.170 -0.008 0.000 0.260 286 I C 2.160 178.293 176.117 0.026 0.000 1.148 286 I CA 1.046 62.364 61.300 0.029 0.000 1.440 286 I CB 0.284 38.306 38.000 0.035 0.000 1.485 286 I HN 0.827 nan 8.210 nan 0.000 0.456 287 G N 1.137 109.951 108.800 0.024 0.000 3.355 287 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.247 287 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.247 287 G C -0.811 174.103 174.900 0.024 0.000 1.818 287 G CA -0.237 44.877 45.100 0.024 0.000 1.309 287 G HN 0.249 nan 8.290 nan 0.000 0.546 288 D N 1.244 121.660 120.400 0.026 0.000 2.344 288 D HA 0.619 5.254 4.640 -0.008 0.000 0.239 288 D C -0.039 176.277 176.300 0.027 0.000 1.064 288 D CA 0.039 54.055 54.000 0.026 0.000 0.829 288 D CB 1.884 42.702 40.800 0.029 0.000 1.129 288 D HN 0.705 nan 8.370 nan 0.000 0.506 289 V N 0.757 120.685 119.914 0.023 0.000 2.789 289 V HA 0.401 4.516 4.120 -0.008 0.000 0.311 289 V C -0.397 175.708 176.094 0.019 0.000 1.073 289 V CA -1.099 61.217 62.300 0.025 0.000 0.921 289 V CB 2.488 34.326 31.823 0.025 0.000 1.009 289 V HN 0.252 nan 8.190 nan 0.000 0.426 290 D N 2.573 122.987 120.400 0.023 0.000 2.277 290 D HA 0.440 5.075 4.640 -0.008 0.000 0.249 290 D C 0.840 177.150 176.300 0.016 0.000 1.134 290 D CA -0.074 53.935 54.000 0.014 0.000 0.863 290 D CB 2.046 42.856 40.800 0.017 0.000 1.143 290 D HN 0.452 nan 8.370 nan 0.000 0.458 291 L N 1.208 122.438 121.223 0.012 0.000 2.253 291 L HA 0.155 4.490 4.340 -0.008 0.000 0.205 291 L C 0.389 177.288 176.870 0.047 0.000 1.078 291 L CA 0.512 55.368 54.840 0.027 0.000 0.805 291 L CB 0.250 42.331 42.059 0.037 0.000 0.963 291 L HN 0.120 nan 8.230 nan 0.000 0.459 292 V N -0.104 119.826 119.914 0.027 0.000 2.932 292 V HA 0.493 4.608 4.120 -0.008 0.000 0.307 292 V C -1.274 174.777 176.094 -0.072 0.000 1.147 292 V CA -0.791 61.539 62.300 0.051 0.000 0.951 292 V CB 2.196 34.059 31.823 0.067 0.000 1.031 292 V HN 0.229 nan 8.190 nan 0.000 0.426 293 N N 3.074 121.741 118.700 -0.056 0.000 2.666 293 N HA 0.524 5.259 4.740 -0.008 0.000 0.260 293 N C -1.564 173.872 175.510 -0.123 0.000 1.077 293 N CA -0.359 52.547 53.050 -0.239 0.000 1.026 293 N CB 2.007 40.432 38.487 -0.103 0.000 1.653 293 N HN 0.790 nan 8.380 nan 0.000 0.533 294 Y N 0.517 120.586 120.300 -0.385 0.000 2.891 294 Y HA 0.659 5.204 4.550 -0.008 0.000 0.361 294 Y C -2.159 173.506 175.900 -0.393 0.000 1.255 294 Y CA -1.305 56.621 58.100 -0.290 0.000 1.103 294 Y CB 0.459 38.742 38.460 -0.295 0.000 1.454 294 Y HN 0.135 nan 8.280 nan 0.000 0.449 295 F N 1.179 121.381 119.950 0.420 0.000 2.561 295 F HA 0.648 5.170 4.527 -0.008 0.000 0.321 295 F C -0.169 175.861 175.800 0.383 0.000 1.065 295 F CA -0.776 57.448 58.000 0.373 0.000 0.934 295 F CB 2.200 41.358 39.000 0.263 0.000 1.215 295 F HN 0.609 nan 8.300 nan 0.000 0.471 296 E N 1.676 122.182 120.200 0.509 0.000 2.266 296 E HA 0.645 4.990 4.350 -0.008 0.000 0.268 296 E C -2.039 174.734 176.600 0.289 0.000 0.879 296 E CA -0.537 56.075 56.400 0.353 0.000 0.762 296 E CB 2.518 32.407 29.700 0.314 0.000 1.199 296 E HN 0.444 nan 8.360 nan 0.000 0.422 297 V N 2.652 122.721 119.914 0.259 0.000 2.525 297 V HA 0.763 4.878 4.120 -0.008 0.000 0.299 297 V C 0.173 176.378 176.094 0.185 0.000 1.034 297 V CA -0.226 62.183 62.300 0.182 0.000 0.863 297 V CB 1.570 33.464 31.823 0.117 0.000 0.999 297 V HN 0.758 nan 8.190 nan 0.000 0.423 298 G N 2.866 111.749 108.800 0.138 0.000 2.682 298 G HA2 0.929 4.884 3.960 -0.008 0.000 0.290 298 G HA3 0.929 4.884 3.960 -0.008 0.000 0.290 298 G C -1.461 173.493 174.900 0.090 0.000 1.425 298 G CA -0.215 44.963 45.100 0.129 0.000 0.807 298 G HN 1.293 nan 8.290 nan 0.000 0.482 299 A N -0.201 122.674 122.820 0.092 0.000 2.512 299 A HA 0.743 5.058 4.320 -0.008 0.000 0.294 299 A C -0.608 177.023 177.584 0.080 0.000 1.054 299 A CA -0.433 51.646 52.037 0.070 0.000 0.756 299 A CB 1.253 20.301 19.000 0.079 0.000 1.293 299 A HN 1.000 nan 8.150 nan 0.000 0.395 300 T N 1.776 116.340 114.554 0.017 0.000 2.797 300 T HA 0.533 4.878 4.350 -0.008 0.000 0.279 300 T C -1.103 173.536 174.700 -0.102 0.000 0.991 300 T CA -0.086 61.967 62.100 -0.078 0.000 0.979 300 T CB 0.950 69.625 68.868 -0.323 0.000 0.943 300 T HN 0.641 nan 8.240 nan 0.000 0.444 301 Y N 3.531 123.693 120.300 -0.230 0.000 2.388 301 Y HA 0.488 5.033 4.550 -0.008 0.000 0.328 301 Y C -1.429 174.282 175.900 -0.316 0.000 0.963 301 Y CA -1.692 56.266 58.100 -0.236 0.000 1.240 301 Y CB 0.218 38.526 38.460 -0.253 0.000 1.118 301 Y HN 0.586 nan 8.280 nan 0.000 0.484 302 Y N 6.480 126.327 120.300 -0.755 0.000 2.359 302 Y HA 0.176 4.721 4.550 -0.008 0.000 0.334 302 Y C 0.334 175.743 175.900 -0.817 0.000 1.058 302 Y CA -0.129 57.654 58.100 -0.528 0.000 1.244 302 Y CB 0.327 38.602 38.460 -0.308 0.000 1.187 302 Y HN 0.633 nan 8.280 nan 0.000 0.510 303 F N 1.340 121.150 119.950 -0.233 0.000 2.103 303 F HA -0.049 4.473 4.527 -0.008 0.000 0.278 303 F C 1.144 176.918 175.800 -0.043 0.000 1.176 303 F CA 0.805 58.738 58.000 -0.112 0.000 1.116 303 F CB -0.449 38.584 39.000 0.055 0.000 1.030 303 F HN 0.542 nan 8.300 nan 0.000 0.498 304 N N 0.165 119.016 118.700 0.252 0.000 2.867 304 N HA 0.184 4.919 4.740 -0.008 0.000 0.326 304 N C -0.004 175.570 175.510 0.106 0.000 1.355 304 N CA -0.458 52.670 53.050 0.131 0.000 0.830 304 N CB -0.244 38.315 38.487 0.121 0.000 1.152 304 N HN 0.165 nan 8.380 nan 0.000 0.569 305 K N -1.832 118.603 120.400 0.060 0.000 2.487 305 K HA 0.216 4.531 4.320 -0.008 0.000 0.192 305 K C -0.328 176.288 176.600 0.027 0.000 1.027 305 K CA 0.608 56.915 56.287 0.033 0.000 1.054 305 K CB -0.475 32.025 32.500 -0.001 0.000 0.824 305 K HN 0.465 nan 8.250 nan 0.000 0.510 306 N N 0.085 118.800 118.700 0.025 0.000 2.365 306 N HA 0.222 4.957 4.740 -0.008 0.000 0.257 306 N C -1.363 174.106 175.510 -0.069 0.000 1.287 306 N CA -0.329 52.669 53.050 -0.087 0.000 0.882 306 N CB 0.812 39.235 38.487 -0.106 0.000 1.250 306 N HN 0.027 nan 8.380 nan 0.000 0.507 307 M N 0.769 120.412 119.600 0.073 0.000 2.490 307 M HA 0.451 4.926 4.480 -0.008 0.000 0.286 307 M C -1.780 174.683 176.300 0.271 0.000 1.185 307 M CA -0.327 55.056 55.300 0.139 0.000 0.912 307 M CB 1.876 34.541 32.600 0.109 0.000 1.744 307 M HN 0.095 nan 8.290 nan 0.000 0.494 308 S N 0.352 116.216 115.700 0.274 0.000 2.643 308 S HA 0.974 5.439 4.470 -0.008 0.000 0.266 308 S C -1.275 173.447 174.600 0.204 0.000 1.130 308 S CA -0.347 57.972 58.200 0.198 0.000 0.817 308 S CB 1.641 64.738 63.200 -0.171 0.000 1.107 308 S HN 1.149 nan 8.310 nan 0.000 0.471 309 T N -0.732 113.895 114.554 0.122 0.000 2.885 309 T HA 0.790 5.135 4.350 -0.008 0.000 0.322 309 T C -1.593 173.140 174.700 0.056 0.000 1.387 309 T CA -0.844 61.279 62.100 0.039 0.000 1.041 309 T CB 1.139 70.110 68.868 0.172 0.000 1.287 309 T HN 1.778 nan 8.240 nan 0.000 0.491 310 Y N -1.582 118.729 120.300 0.020 0.000 2.609 310 Y HA 0.819 5.364 4.550 -0.008 0.000 0.336 310 Y C -1.853 174.077 175.900 0.050 0.000 1.129 310 Y CA -1.637 56.462 58.100 -0.001 0.000 1.040 310 Y CB 0.915 39.339 38.460 -0.060 0.000 1.310 310 Y HN 0.586 nan 8.280 nan 0.000 0.460 311 V N 2.160 122.253 119.914 0.298 0.000 2.531 311 V HA 0.457 4.572 4.120 -0.008 0.000 0.301 311 V C -1.360 174.897 176.094 0.272 0.000 1.034 311 V CA -0.442 62.010 62.300 0.254 0.000 0.865 311 V CB 1.645 33.572 31.823 0.174 0.000 0.995 311 V HN 0.830 nan 8.190 nan 0.000 0.424 312 D N 2.507 123.085 120.400 0.297 0.000 2.649 312 D HA 0.421 5.056 4.640 -0.008 0.000 0.249 312 D C -1.706 174.808 176.300 0.356 0.000 1.112 312 D CA -0.242 53.925 54.000 0.278 0.000 0.850 312 D CB 1.978 42.871 40.800 0.155 0.000 1.399 312 D HN 0.475 nan 8.370 nan 0.000 0.503 313 Y N 4.180 124.581 120.300 0.168 0.000 2.350 313 Y HA 0.446 4.991 4.550 -0.008 0.000 0.338 313 Y C -0.978 174.909 175.900 -0.021 0.000 0.961 313 Y CA -0.904 57.246 58.100 0.085 0.000 1.100 313 Y CB 0.921 39.423 38.460 0.069 0.000 1.179 313 Y HN 0.244 nan 8.280 nan 0.000 0.454 314 I N 8.235 128.476 120.570 -0.549 0.000 2.330 314 I HA 0.210 4.375 4.170 -0.008 0.000 0.286 314 I C -0.637 175.236 176.117 -0.407 0.000 1.025 314 I CA -0.717 60.220 61.300 -0.604 0.000 1.197 314 I CB 0.881 38.140 38.000 -1.235 0.000 1.358 314 I HN 0.569 nan 8.210 nan 0.000 0.467 315 I N 6.216 126.824 120.570 0.065 0.000 2.260 315 I HA 0.077 4.242 4.170 -0.008 0.000 0.297 315 I C 0.810 177.022 176.117 0.159 0.000 1.143 315 I CA 0.012 61.453 61.300 0.236 0.000 1.271 315 I CB -0.576 37.678 38.000 0.423 0.000 1.461 315 I HN 0.369 nan 8.210 nan 0.000 0.530 316 N N 4.979 123.683 118.700 0.007 0.000 2.416 316 N HA -0.009 4.726 4.740 -0.008 0.000 0.271 316 N C 0.924 176.505 175.510 0.119 0.000 1.245 316 N CA 0.274 53.341 53.050 0.029 0.000 0.940 316 N CB 0.701 39.173 38.487 -0.025 0.000 1.175 316 N HN 0.354 nan 8.380 nan 0.000 0.483 317 Q N 2.511 122.401 119.800 0.151 0.000 2.432 317 Q HA 0.114 4.449 4.340 -0.008 0.000 0.205 317 Q C 0.215 176.280 176.000 0.107 0.000 0.945 317 Q CA 0.227 56.119 55.803 0.149 0.000 0.924 317 Q CB 0.306 29.129 28.738 0.142 0.000 1.016 317 Q HN 0.619 nan 8.270 nan 0.000 0.503 318 I N 2.310 122.936 120.570 0.093 0.000 2.683 318 I HA -0.053 4.112 4.170 -0.008 0.000 0.286 318 I C 0.627 176.790 176.117 0.076 0.000 1.175 318 I CA 0.311 61.658 61.300 0.079 0.000 1.429 318 I CB 0.105 38.152 38.000 0.079 0.000 1.371 318 I HN -0.067 nan 8.210 nan 0.000 0.569 319 D N 3.573 124.016 120.400 0.072 0.000 2.387 319 D HA 0.153 4.788 4.640 -0.008 0.000 0.251 319 D C 1.183 177.525 176.300 0.071 0.000 1.141 319 D CA -0.126 53.915 54.000 0.069 0.000 0.987 319 D CB 1.429 42.268 40.800 0.065 0.000 1.116 319 D HN 0.560 nan 8.370 nan 0.000 0.491 320 S N -0.024 115.716 115.700 0.067 0.000 2.402 320 S HA -0.182 4.283 4.470 -0.008 0.000 0.229 320 S C 1.100 175.754 174.600 0.088 0.000 1.021 320 S CA 0.744 58.989 58.200 0.075 0.000 0.974 320 S CB -0.106 63.131 63.200 0.062 0.000 0.800 320 S HN 0.605 nan 8.310 nan 0.000 0.484 321 D N 1.836 122.278 120.400 0.070 0.000 2.358 321 D HA -0.082 4.553 4.640 -0.008 0.000 0.241 321 D C 0.268 176.625 176.300 0.095 0.000 1.094 321 D CA -0.150 53.888 54.000 0.064 0.000 0.907 321 D CB -1.030 39.794 40.800 0.039 0.000 0.893 321 D HN 0.339 nan 8.370 nan 0.000 0.528 322 N N 1.809 120.580 118.700 0.119 0.000 2.365 322 N HA -0.110 4.625 4.740 -0.008 0.000 0.265 322 N C 1.000 176.637 175.510 0.212 0.000 1.288 322 N CA 0.014 53.141 53.050 0.128 0.000 0.869 322 N CB 0.845 39.391 38.487 0.097 0.000 1.071 322 N HN 0.001 nan 8.380 nan 0.000 0.480 323 K N 3.908 124.408 120.400 0.166 0.000 2.063 323 K HA -0.094 4.221 4.320 -0.008 0.000 0.208 323 K C 1.594 178.355 176.600 0.269 0.000 1.048 323 K CA 1.089 57.504 56.287 0.214 0.000 0.928 323 K CB -0.149 32.420 32.500 0.116 0.000 0.713 323 K HN 0.625 nan 8.250 nan 0.000 0.442 324 L N -0.090 121.197 121.223 0.106 0.000 2.552 324 L HA 0.009 4.344 4.340 -0.008 0.000 0.227 324 L C 0.957 177.703 176.870 -0.207 0.000 1.146 324 L CA 0.583 55.411 54.840 -0.019 0.000 0.858 324 L CB -0.381 41.655 42.059 -0.039 0.000 0.969 324 L HN 0.425 nan 8.230 nan 0.000 0.451 325 G N 0.307 109.025 108.800 -0.137 0.000 2.149 325 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.235 325 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.235 325 G C 0.181 174.971 174.900 -0.184 0.000 1.018 325 G CA 0.042 44.921 45.100 -0.368 0.000 0.728 325 G HN 0.089 nan 8.290 nan 0.000 0.508 326 V N 0.419 120.290 119.914 -0.071 0.000 2.843 326 V HA 0.521 4.636 4.120 -0.008 0.000 0.305 326 V C 1.708 177.794 176.094 -0.014 0.000 1.065 326 V CA 0.304 62.578 62.300 -0.044 0.000 1.116 326 V CB 1.071 32.891 31.823 -0.006 0.000 0.968 326 V HN 0.865 nan 8.190 nan 0.000 0.487 327 G N 2.058 110.846 108.800 -0.020 0.000 2.491 327 G HA2 0.342 4.297 3.960 -0.008 0.000 0.242 327 G HA3 0.342 4.297 3.960 -0.008 0.000 0.242 327 G C 0.797 175.716 174.900 0.031 0.000 1.266 327 G CA 0.286 45.385 45.100 -0.001 0.000 0.844 327 G HN 1.059 nan 8.290 nan 0.000 0.571 328 S N 0.131 115.853 115.700 0.037 0.000 2.540 328 S HA 0.149 4.614 4.470 -0.008 0.000 0.222 328 S C 0.238 174.862 174.600 0.039 0.000 1.008 328 S CA -0.316 57.913 58.200 0.049 0.000 0.939 328 S CB 0.381 63.614 63.200 0.056 0.000 0.865 328 S HN 0.474 nan 8.310 nan 0.000 0.499 329 D N 2.704 123.118 120.400 0.024 0.000 2.358 329 D HA 0.380 5.015 4.640 -0.008 0.000 0.244 329 D C -0.490 175.790 176.300 -0.033 0.000 1.163 329 D CA -0.010 53.995 54.000 0.008 0.000 0.945 329 D CB 0.534 41.340 40.800 0.010 0.000 1.152 329 D HN 0.203 nan 8.370 nan 0.000 0.451 330 D N -0.437 119.921 120.400 -0.069 0.000 2.387 330 D HA 0.475 5.110 4.640 -0.008 0.000 0.251 330 D C -0.157 176.005 176.300 -0.231 0.000 1.141 330 D CA 0.037 53.914 54.000 -0.205 0.000 0.987 330 D CB 0.992 41.641 40.800 -0.252 0.000 1.116 330 D HN 0.089 nan 8.370 nan 0.000 0.491 331 T N -0.403 113.908 114.554 -0.405 0.000 2.916 331 T HA 0.532 4.877 4.350 -0.008 0.000 0.305 331 T C -0.905 173.580 174.700 -0.358 0.000 1.119 331 T CA -0.640 61.271 62.100 -0.316 0.000 1.008 331 T CB 1.720 70.367 68.868 -0.369 0.000 1.129 331 T HN 0.047 nan 8.240 nan 0.000 0.480 332 V N 1.540 121.427 119.914 -0.044 0.000 2.577 332 V HA 0.823 4.938 4.120 -0.008 0.000 0.303 332 V C -0.203 176.093 176.094 0.337 0.000 1.042 332 V CA -0.923 61.470 62.300 0.154 0.000 0.872 332 V CB 1.536 33.505 31.823 0.244 0.000 0.998 332 V HN 1.147 nan 8.190 nan 0.000 0.423 333 A N 4.128 127.146 122.820 0.331 0.000 2.325 333 A HA 0.931 5.246 4.320 -0.008 0.000 0.333 333 A C -0.812 176.988 177.584 0.359 0.000 1.155 333 A CA -0.618 51.591 52.037 0.286 0.000 0.814 333 A CB 1.709 20.690 19.000 -0.032 0.000 1.206 333 A HN 0.844 nan 8.150 nan 0.000 0.482 334 V N 2.044 122.172 119.914 0.355 0.000 2.498 334 V HA 0.611 4.726 4.120 -0.008 0.000 0.283 334 V C 0.488 176.571 176.094 -0.020 0.000 1.015 334 V CA 0.010 62.428 62.300 0.197 0.000 0.867 334 V CB 1.260 33.280 31.823 0.328 0.000 1.025 334 V HN 1.252 nan 8.190 nan 0.000 0.441 335 G N 3.302 111.799 108.800 -0.504 0.000 2.511 335 G HA2 0.858 4.813 3.960 -0.008 0.000 0.318 335 G HA3 0.858 4.813 3.960 -0.008 0.000 0.318 335 G C -1.298 173.258 174.900 -0.573 0.000 1.210 335 G CA -0.756 43.950 45.100 -0.657 0.000 0.969 335 G HN 0.744 nan 8.290 nan 0.000 0.484 336 I N 0.732 121.126 120.570 -0.292 0.000 2.500 336 I HA 0.562 4.727 4.170 -0.008 0.000 0.286 336 I C -1.409 174.663 176.117 -0.073 0.000 1.063 336 I CA -0.794 60.431 61.300 -0.126 0.000 1.062 336 I CB 1.746 39.719 38.000 -0.045 0.000 1.223 336 I HN 0.228 nan 8.210 nan 0.000 0.435 337 V N 7.840 127.746 119.914 -0.014 0.000 2.448 337 V HA 0.372 4.487 4.120 -0.008 0.000 0.295 337 V C -0.880 175.255 176.094 0.068 0.000 1.025 337 V CA -0.622 61.694 62.300 0.026 0.000 0.859 337 V CB 1.440 33.299 31.823 0.060 0.000 0.988 337 V HN 0.656 nan 8.190 nan 0.000 0.431 338 Y N 5.278 125.583 120.300 0.008 0.000 2.387 338 Y HA 0.736 5.281 4.550 -0.008 0.000 0.336 338 Y C 0.030 175.986 175.900 0.092 0.000 1.067 338 Y CA -0.309 57.816 58.100 0.043 0.000 1.114 338 Y CB 1.580 40.055 38.460 0.025 0.000 1.208 338 Y HN 0.808 nan 8.280 nan 0.000 0.458 339 Q N 4.715 123.908 119.800 -1.012 0.000 2.814 339 Q HA 0.700 5.035 4.340 -0.008 0.000 0.322 339 Q C -1.851 173.933 176.000 -0.361 0.000 0.888 339 Q CA -0.989 54.532 55.803 -0.471 0.000 0.768 339 Q CB 2.936 31.555 28.738 -0.199 0.000 1.443 339 Q HN 0.756 nan 8.270 nan 0.000 0.497 340 F N 0.000 119.851 119.950 -0.165 0.000 2.286 340 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 340 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 340 F CB 0.000 39.048 39.000 0.081 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574