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 3hli_1_A DATA FIRST_RESID 2 DATA SEQUENCE EIPVIEPLFT KVTEDIPGAE GPVFDKNGDF YIVAPDVEVN GKPAGEILRI DATA SEQUENCE DLKTGKKTVI CKPEVNGYGG IPAGCQCDRD ANQLFVADMR LGLLVVQTDG DATA SEQUENCE TFEEIAKKDS EGRRMQGCND CAFDYEGNLW ITAPAGEVAP ADATASMQEK DATA SEQUENCE FGSIYCFTTD GQMIQVDTAF QFPNGIAVRH MNDGRPYQLI VAEMPTKKLW DATA SEQUENCE SYDIKGPAKI ENKKVWGHIP GTHEGGADGM DFDEDNNLLV ANWGSSHIEV DATA SEQUENCE FGPDGGQPKM RIRCPFEKPS NLHFKPQTKT IFVTEHENNA VWKFEWQRNG DATA SEQUENCE KKQYCETLKF GIF 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.575 176.600 -0.042 0.000 1.382 2 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 3 I N 2.746 123.281 120.570 -0.057 0.000 2.533 3 I HA 0.287 4.318 4.170 -0.232 0.000 0.284 3 I C -1.656 174.434 176.117 -0.045 0.000 1.109 3 I CA -1.328 59.936 61.300 -0.061 0.000 1.412 3 I CB 0.974 38.917 38.000 -0.095 0.000 1.396 3 I HN 0.449 nan 8.210 nan 0.000 0.543 4 P HA 0.064 nan 4.420 nan 0.000 0.266 4 P C -0.803 176.502 177.300 0.007 0.000 1.195 4 P CA 0.022 63.120 63.100 -0.004 0.000 0.768 4 P CB 1.070 32.777 31.700 0.011 0.000 0.838 5 V N 4.716 124.639 119.914 0.016 0.000 2.531 5 V HA 0.399 4.380 4.120 -0.232 0.000 0.301 5 V C 0.551 176.672 176.094 0.044 0.000 1.034 5 V CA -0.761 61.561 62.300 0.038 0.000 0.865 5 V CB 1.594 33.442 31.823 0.041 0.000 0.995 5 V HN 0.475 nan 8.190 nan 0.000 0.424 6 I N 1.060 121.670 120.570 0.066 0.000 2.525 6 I HA 0.713 4.744 4.170 -0.232 0.000 0.301 6 I C -0.294 175.836 176.117 0.022 0.000 0.992 6 I CA -0.458 60.880 61.300 0.063 0.000 1.162 6 I CB 2.018 40.093 38.000 0.126 0.000 1.332 6 I HN 0.585 nan 8.210 nan 0.000 0.458 7 E N 5.384 125.589 120.200 0.008 0.000 2.916 7 E HA 0.337 4.548 4.350 -0.232 0.000 0.217 7 E C -2.382 174.233 176.600 0.024 0.000 1.100 7 E CA -1.659 54.724 56.400 -0.028 0.000 0.891 7 E CB 0.620 30.287 29.700 -0.056 0.000 1.311 7 E HN 0.573 nan 8.360 nan 0.000 0.421 8 P HA 0.086 nan 4.420 nan 0.000 0.272 8 P C -0.273 177.118 177.300 0.152 0.000 1.240 8 P CA -0.309 62.845 63.100 0.090 0.000 0.791 8 P CB 1.244 33.000 31.700 0.093 0.000 0.978 9 L N 1.514 122.815 121.223 0.131 0.000 2.313 9 L HA 0.241 4.442 4.340 -0.232 0.000 0.282 9 L C 0.387 177.390 176.870 0.222 0.000 1.092 9 L CA -0.393 54.552 54.840 0.175 0.000 0.831 9 L CB -0.350 41.777 42.059 0.113 0.000 1.159 9 L HN 0.223 nan 8.230 nan 0.000 0.442 10 F N 1.262 121.259 119.950 0.079 0.000 2.379 10 F HA 0.404 4.801 4.527 -0.216 0.000 0.332 10 F C 0.712 176.704 175.800 0.321 0.000 1.096 10 F CA -0.376 57.749 58.000 0.209 0.000 1.105 10 F CB 1.806 40.882 39.000 0.125 0.000 1.189 10 F HN 0.275 nan 8.300 nan 0.000 0.515 11 T N 2.549 117.385 114.554 0.469 0.000 2.812 11 T HA 0.265 4.476 4.350 -0.232 0.000 0.282 11 T C -0.637 174.208 174.700 0.241 0.000 0.990 11 T CA -0.920 61.355 62.100 0.292 0.000 0.960 11 T CB 1.444 70.381 68.868 0.114 0.000 0.948 11 T HN 0.313 nan 8.240 nan 0.000 0.438 12 K N 2.480 122.867 120.400 -0.022 0.000 2.412 12 K HA 0.269 4.450 4.320 -0.232 0.000 0.281 12 K C 0.412 176.897 176.600 -0.192 0.000 1.027 12 K CA 0.134 56.158 56.287 -0.440 0.000 0.989 12 K CB 0.153 32.302 32.500 -0.584 0.000 0.935 12 K HN 0.324 nan 8.250 nan 0.000 0.475 13 V N 2.101 121.915 119.914 -0.167 0.000 2.806 13 V HA 0.166 4.147 4.120 -0.232 0.000 0.239 13 V C 0.677 176.764 176.094 -0.011 0.000 1.113 13 V CA 1.005 63.308 62.300 0.005 0.000 1.137 13 V CB 0.545 32.475 31.823 0.179 0.000 0.865 13 V HN 0.921 nan 8.190 nan 0.000 0.482 14 T N -0.363 114.155 114.554 -0.061 0.000 2.749 14 T HA 0.481 4.692 4.350 -0.232 0.000 0.310 14 T C -1.957 172.688 174.700 -0.091 0.000 1.496 14 T CA -0.562 61.511 62.100 -0.045 0.000 1.006 14 T CB 1.994 70.880 68.868 0.029 0.000 1.457 14 T HN 0.579 nan 8.240 nan 0.000 0.497 15 E N 0.607 120.768 120.200 -0.066 0.000 2.446 15 E HA 0.513 4.724 4.350 -0.232 0.000 0.269 15 E C -1.393 175.192 176.600 -0.025 0.000 0.977 15 E CA -0.948 55.415 56.400 -0.060 0.000 0.854 15 E CB 0.961 30.610 29.700 -0.085 0.000 1.545 15 E HN 0.591 nan 8.360 nan 0.000 0.448 16 D N 0.314 120.705 120.400 -0.014 0.000 2.716 16 D HA -0.104 4.397 4.640 -0.232 0.000 0.239 16 D C -0.659 175.641 176.300 -0.001 0.000 1.125 16 D CA 0.651 54.648 54.000 -0.005 0.000 0.681 16 D CB -0.831 39.963 40.800 -0.010 0.000 1.070 16 D HN 0.327 nan 8.370 nan 0.000 0.432 17 I N 0.438 121.014 120.570 0.010 0.000 2.502 17 I HA 0.206 4.237 4.170 -0.232 0.000 0.276 17 I C -2.265 173.865 176.117 0.021 0.000 1.057 17 I CA -1.944 59.365 61.300 0.015 0.000 1.163 17 I CB 1.019 39.035 38.000 0.027 0.000 1.288 17 I HN -0.345 nan 8.210 nan 0.000 0.479 18 P HA 0.095 nan 4.420 nan 0.000 0.257 18 P C 1.021 178.300 177.300 -0.035 0.000 1.189 18 P CA 0.802 63.893 63.100 -0.014 0.000 0.780 18 P CB 0.328 32.017 31.700 -0.019 0.000 0.772 19 G N 3.378 112.125 108.800 -0.088 0.000 2.147 19 G HA2 -0.206 3.615 3.960 -0.232 0.000 0.244 19 G HA3 -0.206 3.615 3.960 -0.232 0.000 0.244 19 G C 0.461 175.412 174.900 0.086 0.000 1.005 19 G CA -0.213 44.747 45.100 -0.233 0.000 0.713 19 G HN 0.819 nan 8.290 nan 0.000 0.515 20 A N -0.656 122.272 122.820 0.180 0.000 2.589 20 A HA 0.359 4.540 4.320 -0.232 0.000 0.265 20 A C 0.790 178.542 177.584 0.279 0.000 0.973 20 A CA 1.913 54.072 52.037 0.203 0.000 0.902 20 A CB 0.098 19.209 19.000 0.186 0.000 0.846 20 A HN 0.672 nan 8.150 nan 0.000 0.489 21 E N 0.668 120.968 120.200 0.168 0.000 2.394 21 E HA 0.503 4.714 4.350 -0.232 0.000 0.266 21 E C 0.481 177.118 176.600 0.062 0.000 1.065 21 E CA 0.096 56.587 56.400 0.152 0.000 0.885 21 E CB 1.278 31.087 29.700 0.183 0.000 1.659 21 E HN 1.739 nan 8.360 nan 0.000 0.462 22 G N 2.774 111.607 108.800 0.056 0.000 2.412 22 G HA2 -0.190 3.630 3.960 -0.232 0.000 0.297 22 G HA3 -0.190 3.630 3.960 -0.232 0.000 0.297 22 G C -2.255 172.594 174.900 -0.085 0.000 0.965 22 G CA 0.348 45.446 45.100 -0.003 0.000 1.134 22 G HN 0.134 nan 8.290 nan 0.000 0.511 23 P HA 0.468 nan 4.420 nan 0.000 0.271 23 P C -0.103 177.007 177.300 -0.317 0.000 1.216 23 P CA 0.009 63.030 63.100 -0.132 0.000 0.771 23 P CB 2.189 34.046 31.700 0.262 0.000 0.864 24 V N 4.365 123.999 119.914 -0.467 0.000 3.147 24 V HA 0.512 4.493 4.120 -0.232 0.000 0.299 24 V C -1.743 174.258 176.094 -0.155 0.000 1.302 24 V CA -0.719 61.293 62.300 -0.479 0.000 1.015 24 V CB 1.949 33.589 31.823 -0.305 0.000 1.086 24 V HN 0.250 nan 8.190 nan 0.000 0.437 25 F N 4.045 124.152 119.950 0.263 0.000 2.469 25 F HA 0.643 5.031 4.527 -0.230 0.000 0.332 25 F C 0.302 176.273 175.800 0.284 0.000 1.103 25 F CA -0.398 57.812 58.000 0.350 0.000 0.979 25 F CB 1.684 40.886 39.000 0.337 0.000 1.137 25 F HN 0.781 nan 8.300 nan 0.000 0.463 26 D N 1.310 121.999 120.400 0.482 0.000 2.511 26 D HA 0.207 4.708 4.640 -0.232 0.000 0.276 26 D C 0.509 176.966 176.300 0.261 0.000 1.220 26 D CA -0.526 53.662 54.000 0.314 0.000 1.077 26 D CB 0.571 41.540 40.800 0.281 0.000 1.126 26 D HN 0.441 nan 8.370 nan 0.000 0.583 27 K N -1.076 119.427 120.400 0.171 0.000 2.360 27 K HA -0.020 4.161 4.320 -0.232 0.000 0.201 27 K C 0.756 177.425 176.600 0.116 0.000 1.046 27 K CA 0.755 57.111 56.287 0.116 0.000 0.945 27 K CB -0.146 32.394 32.500 0.066 0.000 0.750 27 K HN 0.300 nan 8.250 nan 0.000 0.464 28 N N -0.391 118.398 118.700 0.149 0.000 2.280 28 N HA 0.036 4.637 4.740 -0.232 0.000 0.192 28 N C 0.784 176.381 175.510 0.147 0.000 1.109 28 N CA 0.799 53.926 53.050 0.127 0.000 0.855 28 N CB 1.386 39.946 38.487 0.121 0.000 0.974 28 N HN 0.330 nan 8.380 nan 0.000 0.482 29 G N 0.658 109.583 108.800 0.208 0.000 2.176 29 G HA2 -0.222 3.599 3.960 -0.232 0.000 0.253 29 G HA3 -0.222 3.599 3.960 -0.232 0.000 0.253 29 G C -0.363 174.764 174.900 0.378 0.000 0.979 29 G CA -0.161 45.087 45.100 0.246 0.000 0.641 29 G HN 0.248 nan 8.290 nan 0.000 0.530 30 D N -0.317 120.266 120.400 0.305 0.000 2.341 30 D HA 0.498 4.999 4.640 -0.232 0.000 0.245 30 D C -0.109 176.266 176.300 0.125 0.000 1.106 30 D CA 0.069 54.158 54.000 0.148 0.000 0.905 30 D CB 0.921 41.726 40.800 0.008 0.000 1.202 30 D HN 0.053 nan 8.370 nan 0.000 0.426 31 F N 2.432 122.141 119.950 -0.402 0.000 2.443 31 F HA 0.371 4.754 4.527 -0.240 0.000 0.335 31 F C -1.166 174.215 175.800 -0.698 0.000 1.104 31 F CA -0.669 56.918 58.000 -0.687 0.000 1.013 31 F CB 0.563 39.075 39.000 -0.814 0.000 1.136 31 F HN 0.156 nan 8.300 nan 0.000 0.470 32 Y N 5.806 125.508 120.300 -0.997 0.000 2.576 32 Y HA 0.706 5.116 4.550 -0.234 0.000 0.346 32 Y C -0.252 175.085 175.900 -0.938 0.000 1.018 32 Y CA -1.389 56.266 58.100 -0.742 0.000 1.050 32 Y CB 1.742 39.971 38.460 -0.384 0.000 1.280 32 Y HN 0.577 nan 8.280 nan 0.000 0.474 33 I N -0.582 119.746 120.570 -0.403 0.000 3.102 33 I HA 0.905 4.936 4.170 -0.232 0.000 0.310 33 I C -1.301 174.735 176.117 -0.134 0.000 1.246 33 I CA -1.525 59.596 61.300 -0.298 0.000 0.979 33 I CB 2.290 40.135 38.000 -0.260 0.000 1.267 33 I HN 0.405 nan 8.210 nan 0.000 0.451 34 V N 0.324 120.191 119.914 -0.078 0.000 2.815 34 V HA 0.959 4.940 4.120 -0.232 0.000 0.314 34 V C 0.014 176.099 176.094 -0.015 0.000 1.064 34 V CA -0.418 61.853 62.300 -0.048 0.000 0.952 34 V CB 1.494 33.290 31.823 -0.045 0.000 1.020 34 V HN 1.116 nan 8.190 nan 0.000 0.439 35 A N 3.600 126.407 122.820 -0.022 0.000 2.938 35 A HA 0.692 4.873 4.320 -0.232 0.000 0.344 35 A C -1.412 176.160 177.584 -0.020 0.000 1.142 35 A CA -1.317 50.712 52.037 -0.012 0.000 0.841 35 A CB 0.472 19.460 19.000 -0.018 0.000 1.083 35 A HN 0.762 nan 8.150 nan 0.000 0.479 36 P HA -0.145 nan 4.420 nan 0.000 0.223 36 P C 0.438 177.725 177.300 -0.023 0.000 1.151 36 P CA 1.249 64.340 63.100 -0.015 0.000 0.787 36 P CB 0.366 32.071 31.700 0.007 0.000 0.788 37 D N -0.572 119.806 120.400 -0.036 0.000 2.340 37 D HA 0.021 4.522 4.640 -0.232 0.000 0.220 37 D C 0.128 176.413 176.300 -0.026 0.000 1.039 37 D CA 0.021 53.997 54.000 -0.040 0.000 0.866 37 D CB -0.230 40.528 40.800 -0.070 0.000 0.913 37 D HN -0.134 nan 8.370 nan 0.000 0.523 38 V N 1.547 121.447 119.914 -0.023 0.000 2.521 38 V HA 0.163 4.144 4.120 -0.232 0.000 0.286 38 V C 0.442 176.527 176.094 -0.015 0.000 1.034 38 V CA 0.290 62.579 62.300 -0.019 0.000 1.045 38 V CB 1.019 32.829 31.823 -0.022 0.000 0.974 38 V HN 0.085 nan 8.190 nan 0.000 0.480 39 E N 3.111 123.305 120.200 -0.011 0.000 2.343 39 E HA 0.663 4.874 4.350 -0.232 0.000 0.270 39 E C -1.578 175.017 176.600 -0.008 0.000 0.895 39 E CA -0.829 55.567 56.400 -0.007 0.000 0.767 39 E CB 2.828 32.526 29.700 -0.003 0.000 1.248 39 E HN 0.386 nan 8.360 nan 0.000 0.440 40 V N 3.149 123.058 119.914 -0.008 0.000 2.380 40 V HA 0.182 4.163 4.120 -0.232 0.000 0.286 40 V C -0.063 176.025 176.094 -0.009 0.000 1.015 40 V CA -0.655 61.639 62.300 -0.009 0.000 0.834 40 V CB 0.847 32.663 31.823 -0.013 0.000 1.009 40 V HN 0.882 nan 8.190 nan 0.000 0.428 41 N N 4.220 122.916 118.700 -0.007 0.000 2.740 41 N HA -0.186 4.415 4.740 -0.232 0.000 0.248 41 N C 1.027 176.535 175.510 -0.003 0.000 1.062 41 N CA 1.720 54.767 53.050 -0.006 0.000 0.704 41 N CB -0.994 37.487 38.487 -0.009 0.000 0.968 41 N HN 1.619 nan 8.380 nan 0.000 0.547 42 G N -1.324 107.476 108.800 -0.000 0.000 2.162 42 G HA2 -0.348 3.472 3.960 -0.232 0.000 0.260 42 G HA3 -0.348 3.472 3.960 -0.232 0.000 0.260 42 G C -0.076 174.828 174.900 0.007 0.000 0.976 42 G CA 0.907 46.009 45.100 0.004 0.000 0.655 42 G HN 0.668 nan 8.290 nan 0.000 0.533 43 K N 0.609 121.011 120.400 0.004 0.000 2.207 43 K HA 0.519 4.700 4.320 -0.232 0.000 0.255 43 K C -2.756 173.850 176.600 0.009 0.000 0.941 43 K CA -2.334 53.958 56.287 0.009 0.000 0.825 43 K CB 2.059 34.556 32.500 -0.004 0.000 1.119 43 K HN -0.090 nan 8.250 nan 0.000 0.430 44 P HA -0.078 nan 4.420 nan 0.000 0.262 44 P C -0.829 176.472 177.300 0.002 0.000 1.182 44 P CA 0.305 63.414 63.100 0.015 0.000 0.761 44 P CB 0.553 32.272 31.700 0.031 0.000 0.795 45 A N 3.363 126.176 122.820 -0.011 0.000 2.958 45 A HA 0.488 4.669 4.320 -0.232 0.000 0.214 45 A C 0.706 178.269 177.584 -0.035 0.000 0.902 45 A CA -0.151 51.872 52.037 -0.023 0.000 1.136 45 A CB -0.373 18.615 19.000 -0.019 0.000 1.250 45 A HN 0.572 nan 8.150 nan 0.000 0.497 46 G N 0.231 109.006 108.800 -0.042 0.000 2.562 46 G HA2 0.411 4.232 3.960 -0.232 0.000 0.233 46 G HA3 0.411 4.232 3.960 -0.232 0.000 0.233 46 G C -0.146 174.711 174.900 -0.071 0.000 1.266 46 G CA 0.171 45.240 45.100 -0.052 0.000 0.852 46 G HN 0.584 nan 8.290 nan 0.000 0.581 47 E N -0.161 120.001 120.200 -0.063 0.000 2.336 47 E HA 0.498 4.709 4.350 -0.232 0.000 0.267 47 E C -0.764 175.794 176.600 -0.070 0.000 0.906 47 E CA -0.765 55.593 56.400 -0.069 0.000 0.781 47 E CB 2.568 32.239 29.700 -0.048 0.000 1.261 47 E HN 0.330 nan 8.360 nan 0.000 0.436 48 I N 2.558 123.084 120.570 -0.074 0.000 2.389 48 I HA 0.312 4.343 4.170 -0.232 0.000 0.288 48 I C -1.085 175.020 176.117 -0.020 0.000 0.999 48 I CA -0.681 60.583 61.300 -0.060 0.000 1.129 48 I CB 0.736 38.685 38.000 -0.085 0.000 1.288 48 I HN 0.183 nan 8.210 nan 0.000 0.444 49 L N 6.097 127.310 121.223 -0.016 0.000 2.341 49 L HA 0.595 4.796 4.340 -0.232 0.000 0.267 49 L C -0.141 176.702 176.870 -0.044 0.000 1.009 49 L CA -0.554 54.273 54.840 -0.021 0.000 0.819 49 L CB 1.689 43.716 42.059 -0.053 0.000 1.323 49 L HN 0.486 nan 8.230 nan 0.000 0.425 50 R N 1.854 122.289 120.500 -0.109 0.000 2.393 50 R HA 0.696 4.897 4.340 -0.232 0.000 0.310 50 R C -1.339 174.817 176.300 -0.240 0.000 0.968 50 R CA -0.605 55.281 56.100 -0.357 0.000 0.867 50 R CB 0.948 31.028 30.300 -0.366 0.000 1.124 50 R HN 0.479 nan 8.270 nan 0.000 0.450 51 I N 3.244 123.663 120.570 -0.252 0.000 2.404 51 I HA 0.174 4.204 4.170 -0.232 0.000 0.293 51 I C -0.177 175.934 176.117 -0.010 0.000 0.992 51 I CA -0.715 60.547 61.300 -0.062 0.000 1.149 51 I CB 1.537 39.584 38.000 0.078 0.000 1.315 51 I HN 0.666 nan 8.210 nan 0.000 0.446 52 D N 6.316 126.719 120.400 0.004 0.000 2.325 52 D HA 0.151 4.652 4.640 -0.232 0.000 0.251 52 D C 1.136 177.469 176.300 0.055 0.000 1.196 52 D CA -0.200 53.811 54.000 0.017 0.000 0.866 52 D CB 1.207 42.012 40.800 0.009 0.000 1.101 52 D HN 0.436 nan 8.370 nan 0.000 0.476 53 L N 3.541 124.805 121.223 0.068 0.000 2.191 53 L HA -0.166 4.035 4.340 -0.232 0.000 0.212 53 L C 2.297 179.221 176.870 0.089 0.000 1.103 53 L CA 0.761 55.658 54.840 0.095 0.000 0.769 53 L CB -0.206 41.914 42.059 0.101 0.000 0.908 53 L HN 0.270 nan 8.230 nan 0.000 0.438 54 K N -0.311 120.126 120.400 0.062 0.000 2.067 54 K HA -0.016 4.165 4.320 -0.232 0.000 0.203 54 K C 2.176 178.798 176.600 0.037 0.000 1.048 54 K CA 1.820 58.136 56.287 0.048 0.000 0.954 54 K CB -0.453 32.070 32.500 0.038 0.000 0.737 54 K HN 0.378 nan 8.250 nan 0.000 0.444 55 T N -3.291 111.281 114.554 0.030 0.000 3.037 55 T HA 0.182 4.393 4.350 -0.232 0.000 0.252 55 T C 1.409 176.120 174.700 0.017 0.000 1.073 55 T CA 0.894 63.005 62.100 0.019 0.000 1.091 55 T CB 0.345 69.221 68.868 0.013 0.000 0.935 55 T HN 0.311 nan 8.240 nan 0.000 0.488 56 G N 1.693 110.511 108.800 0.030 0.000 2.159 56 G HA2 -0.254 3.567 3.960 -0.232 0.000 0.256 56 G HA3 -0.254 3.567 3.960 -0.232 0.000 0.256 56 G C 0.015 174.924 174.900 0.015 0.000 0.977 56 G CA 0.153 45.271 45.100 0.031 0.000 0.652 56 G HN 0.670 nan 8.290 nan 0.000 0.531 57 K N 0.644 121.049 120.400 0.009 0.000 2.382 57 K HA 0.345 4.525 4.320 -0.232 0.000 0.275 57 K C 0.408 177.002 176.600 -0.009 0.000 1.009 57 K CA 0.387 56.673 56.287 -0.002 0.000 0.970 57 K CB 0.462 32.960 32.500 -0.003 0.000 0.934 57 K HN 0.306 nan 8.250 nan 0.000 0.479 58 K N 1.453 121.844 120.400 -0.015 0.000 2.164 58 K HA 0.308 4.489 4.320 -0.232 0.000 0.258 58 K C -0.763 175.821 176.600 -0.027 0.000 0.951 58 K CA -0.620 55.651 56.287 -0.026 0.000 0.844 58 K CB 1.964 34.450 32.500 -0.023 0.000 1.099 58 K HN 0.368 nan 8.250 nan 0.000 0.435 59 T N 1.273 115.805 114.554 -0.036 0.000 2.840 59 T HA 0.198 4.409 4.350 -0.232 0.000 0.287 59 T C -0.447 174.242 174.700 -0.018 0.000 0.991 59 T CA -0.737 61.349 62.100 -0.024 0.000 0.964 59 T CB 1.240 70.093 68.868 -0.025 0.000 0.954 59 T HN 0.193 nan 8.240 nan 0.000 0.438 60 V N 5.615 125.523 119.914 -0.011 0.000 2.439 60 V HA 0.164 4.145 4.120 -0.232 0.000 0.271 60 V C 1.521 177.618 176.094 0.006 0.000 1.040 60 V CA 0.025 62.320 62.300 -0.008 0.000 1.002 60 V CB -0.192 31.623 31.823 -0.012 0.000 1.000 60 V HN 0.918 nan 8.190 nan 0.000 0.477 61 I N 1.629 122.210 120.570 0.019 0.000 3.265 61 I HA 0.363 4.394 4.170 -0.232 0.000 0.282 61 I C 0.708 176.835 176.117 0.018 0.000 1.207 61 I CA 0.431 61.754 61.300 0.037 0.000 1.449 61 I CB 0.582 38.636 38.000 0.090 0.000 1.121 61 I HN 0.598 nan 8.210 nan 0.000 0.442 62 C N 1.555 120.844 119.300 -0.017 0.000 2.811 62 C HA 0.470 4.791 4.460 -0.232 0.000 0.352 62 C C -1.107 173.817 174.990 -0.110 0.000 1.098 62 C CA -0.677 58.305 59.018 -0.059 0.000 1.295 62 C CB 1.652 29.332 27.740 -0.099 0.000 1.758 62 C HN 0.375 nan 8.230 nan 0.000 0.488 63 K N 5.523 125.853 120.400 -0.117 0.000 2.679 63 K HA 0.303 4.483 4.320 -0.232 0.000 0.188 63 K C -2.460 174.020 176.600 -0.200 0.000 1.055 63 K CA -1.056 55.157 56.287 -0.125 0.000 1.006 63 K CB 1.189 33.655 32.500 -0.056 0.000 1.317 63 K HN 0.606 nan 8.250 nan 0.000 0.584 64 P HA -0.078 nan 4.420 nan 0.000 0.265 64 P C -0.903 176.248 177.300 -0.250 0.000 1.193 64 P CA 0.345 63.016 63.100 -0.715 0.000 0.765 64 P CB 0.656 31.782 31.700 -0.958 0.000 0.823 65 E N 1.042 121.238 120.200 -0.006 0.000 2.363 65 E HA 0.548 4.759 4.350 -0.232 0.000 0.281 65 E C -1.813 174.931 176.600 0.241 0.000 0.953 65 E CA -1.134 55.332 56.400 0.109 0.000 0.778 65 E CB 1.614 31.362 29.700 0.080 0.000 1.220 65 E HN 0.059 nan 8.360 nan 0.000 0.431 66 V N 3.043 123.074 119.914 0.194 0.000 2.525 66 V HA 0.317 4.298 4.120 -0.232 0.000 0.299 66 V C -0.266 175.939 176.094 0.186 0.000 1.034 66 V CA -1.042 61.366 62.300 0.180 0.000 0.863 66 V CB 1.234 33.148 31.823 0.153 0.000 0.999 66 V HN 0.890 nan 8.190 nan 0.000 0.423 67 N N 3.984 122.759 118.700 0.126 0.000 2.721 67 N HA -0.219 4.382 4.740 -0.232 0.000 0.249 67 N C 1.164 176.717 175.510 0.071 0.000 1.072 67 N CA 1.665 54.784 53.050 0.115 0.000 0.710 67 N CB -1.034 37.548 38.487 0.159 0.000 0.993 67 N HN 1.584 nan 8.380 nan 0.000 0.547 68 G N -2.327 106.478 108.800 0.008 0.000 2.176 68 G HA2 -0.352 3.469 3.960 -0.232 0.000 0.253 68 G HA3 -0.352 3.469 3.960 -0.232 0.000 0.253 68 G C -0.287 174.467 174.900 -0.244 0.000 0.979 68 G CA 0.354 45.373 45.100 -0.136 0.000 0.641 68 G HN 0.443 nan 8.290 nan 0.000 0.530 69 Y N 1.346 121.652 120.300 0.010 0.000 2.335 69 Y HA 0.552 4.962 4.550 -0.233 0.000 0.339 69 Y C 1.200 177.099 175.900 -0.001 0.000 0.987 69 Y CA -0.139 57.963 58.100 0.003 0.000 1.140 69 Y CB 1.600 40.061 38.460 0.002 0.000 1.173 69 Y HN 0.293 nan 8.280 nan 0.000 0.486 70 G N 1.551 110.417 108.800 0.111 0.000 2.483 70 G HA2 0.428 4.249 3.960 -0.232 0.000 0.248 70 G HA3 0.428 4.249 3.960 -0.232 0.000 0.248 70 G C 0.295 175.216 174.900 0.036 0.000 1.248 70 G CA -0.196 44.931 45.100 0.046 0.000 0.838 70 G HN 0.843 nan 8.290 nan 0.000 0.566 71 G N -0.763 108.022 108.800 -0.025 0.000 2.502 71 G HA2 0.522 4.343 3.960 -0.232 0.000 0.305 71 G HA3 0.522 4.343 3.960 -0.232 0.000 0.305 71 G C -0.291 174.579 174.900 -0.050 0.000 1.190 71 G CA -0.775 44.294 45.100 -0.051 0.000 0.933 71 G HN 0.603 nan 8.290 nan 0.000 0.503 72 I N 2.110 122.652 120.570 -0.047 0.000 2.862 72 I HA 0.208 4.239 4.170 -0.232 0.000 0.285 72 I C -2.253 173.838 176.117 -0.044 0.000 1.339 72 I CA -1.679 59.600 61.300 -0.034 0.000 1.002 72 I CB 1.996 39.991 38.000 -0.008 0.000 1.618 72 I HN 0.231 nan 8.210 nan 0.000 0.593 73 P HA 0.058 nan 4.420 nan 0.000 0.267 73 P C 0.281 177.561 177.300 -0.033 0.000 1.209 73 P CA 0.279 63.337 63.100 -0.071 0.000 0.763 73 P CB 2.012 33.651 31.700 -0.103 0.000 0.816 74 A N 3.244 126.053 122.820 -0.018 0.000 2.242 74 A HA 0.548 4.728 4.320 -0.232 0.000 0.205 74 A C 0.861 178.460 177.584 0.025 0.000 1.353 74 A CA 0.612 52.660 52.037 0.018 0.000 1.005 74 A CB 0.241 19.262 19.000 0.036 0.000 1.127 74 A HN 0.607 nan 8.150 nan 0.000 0.498 75 G N -1.352 107.449 108.800 0.002 0.000 2.718 75 G HA2 0.510 4.331 3.960 -0.232 0.000 0.295 75 G HA3 0.510 4.331 3.960 -0.232 0.000 0.295 75 G C -1.176 173.718 174.900 -0.009 0.000 1.421 75 G CA -0.231 44.874 45.100 0.010 0.000 0.902 75 G HN 0.429 nan 8.290 nan 0.000 0.501 76 C N 0.079 119.376 119.300 -0.006 0.000 3.090 76 C HA 0.899 5.220 4.460 -0.232 0.000 0.305 76 C C -0.937 174.083 174.990 0.050 0.000 1.292 76 C CA -0.980 58.036 59.018 -0.003 0.000 1.482 76 C CB 2.111 29.812 27.740 -0.065 0.000 1.897 76 C HN 0.728 nan 8.230 nan 0.000 0.469 77 Q N 0.316 120.190 119.800 0.124 0.000 2.340 77 Q HA 0.385 4.586 4.340 -0.232 0.000 0.276 77 Q C -1.166 175.065 176.000 0.384 0.000 1.048 77 Q CA -0.208 55.753 55.803 0.263 0.000 0.832 77 Q CB 2.197 31.057 28.738 0.202 0.000 1.373 77 Q HN 0.943 nan 8.270 nan 0.000 0.409 78 C N 1.626 121.173 119.300 0.411 0.000 2.365 78 C HA 0.408 4.729 4.460 -0.232 0.000 0.351 78 C C 0.384 175.623 174.990 0.414 0.000 1.240 78 C CA -0.103 59.127 59.018 0.354 0.000 2.062 78 C CB 0.545 28.429 27.740 0.240 0.000 2.387 78 C HN 0.784 nan 8.230 nan 0.000 0.537 79 D N 1.776 122.403 120.400 0.379 0.000 2.360 79 D HA 0.192 4.693 4.640 -0.232 0.000 0.242 79 D C 1.043 177.283 176.300 -0.100 0.000 1.184 79 D CA -0.026 54.082 54.000 0.180 0.000 0.930 79 D CB 0.649 41.683 40.800 0.390 0.000 1.161 79 D HN 0.690 nan 8.370 nan 0.000 0.447 80 R N 0.493 120.758 120.500 -0.392 0.000 2.087 80 R HA 0.006 4.207 4.340 -0.232 0.000 0.213 80 R C 0.616 176.751 176.300 -0.274 0.000 1.137 80 R CA 0.449 56.215 56.100 -0.558 0.000 1.022 80 R CB 0.100 29.650 30.300 -1.250 0.000 0.920 80 R HN 0.417 nan 8.270 nan 0.000 0.451 81 D N 0.307 120.595 120.400 -0.187 0.000 2.363 81 D HA 0.110 4.611 4.640 -0.232 0.000 0.220 81 D C -0.326 175.966 176.300 -0.014 0.000 0.994 81 D CA 0.563 54.510 54.000 -0.088 0.000 0.890 81 D CB 0.841 41.604 40.800 -0.062 0.000 0.906 81 D HN 0.262 nan 8.370 nan 0.000 0.530 82 A N 0.290 123.120 122.820 0.017 0.000 2.486 82 A HA 0.323 4.504 4.320 -0.232 0.000 0.300 82 A C -0.557 177.064 177.584 0.062 0.000 1.048 82 A CA -0.742 51.326 52.037 0.051 0.000 0.696 82 A CB 1.069 20.119 19.000 0.083 0.000 1.278 82 A HN -0.013 nan 8.150 nan 0.000 0.405 83 N N 1.958 120.691 118.700 0.055 0.000 2.895 83 N HA 0.139 4.740 4.740 -0.232 0.000 0.277 83 N C -0.392 175.150 175.510 0.053 0.000 1.185 83 N CA 0.086 53.172 53.050 0.061 0.000 1.106 83 N CB 0.048 38.574 38.487 0.064 0.000 1.422 83 N HN 0.726 nan 8.380 nan 0.000 0.521 84 Q N 1.920 121.768 119.800 0.080 0.000 2.421 84 Q HA 0.453 4.654 4.340 -0.232 0.000 0.280 84 Q C -1.360 174.696 176.000 0.094 0.000 1.085 84 Q CA -0.952 54.877 55.803 0.043 0.000 0.807 84 Q CB 1.623 30.383 28.738 0.036 0.000 1.405 84 Q HN 0.215 nan 8.270 nan 0.000 0.419 85 L N 1.749 122.959 121.223 -0.021 0.000 2.309 85 L HA 0.523 4.724 4.340 -0.232 0.000 0.282 85 L C -0.940 175.935 176.870 0.010 0.000 1.036 85 L CA -0.783 54.072 54.840 0.025 0.000 0.806 85 L CB 0.786 42.747 42.059 -0.163 0.000 1.220 85 L HN 0.585 nan 8.230 nan 0.000 0.429 86 F N 2.402 122.380 119.950 0.048 0.000 2.405 86 F HA 0.426 4.813 4.527 -0.234 0.000 0.355 86 F C 0.082 175.840 175.800 -0.069 0.000 1.121 86 F CA -0.490 57.507 58.000 -0.005 0.000 1.112 86 F CB 1.632 40.626 39.000 -0.010 0.000 1.126 86 F HN 0.001 nan 8.300 nan 0.000 0.481 87 V N 3.676 123.580 119.914 -0.016 0.000 2.444 87 V HA 0.648 4.628 4.120 -0.232 0.000 0.294 87 V C -0.064 175.993 176.094 -0.061 0.000 1.022 87 V CA -1.195 61.076 62.300 -0.049 0.000 0.850 87 V CB 1.442 33.205 31.823 -0.100 0.000 0.992 87 V HN 0.845 nan 8.190 nan 0.000 0.426 88 A N 3.410 126.203 122.820 -0.045 0.000 2.354 88 A HA 0.511 4.692 4.320 -0.232 0.000 0.281 88 A C -0.173 177.379 177.584 -0.053 0.000 1.174 88 A CA -0.108 51.899 52.037 -0.049 0.000 0.828 88 A CB 0.151 19.134 19.000 -0.028 0.000 1.099 88 A HN 0.812 nan 8.150 nan 0.000 0.516 89 D N 3.252 123.614 120.400 -0.065 0.000 2.492 89 D HA 0.281 4.782 4.640 -0.232 0.000 0.248 89 D C 0.813 177.086 176.300 -0.045 0.000 1.101 89 D CA -0.517 53.446 54.000 -0.062 0.000 0.840 89 D CB 1.087 41.836 40.800 -0.085 0.000 1.209 89 D HN 0.398 nan 8.370 nan 0.000 0.524 90 M N 2.525 122.108 119.600 -0.027 0.000 2.446 90 M HA -0.065 4.276 4.480 -0.232 0.000 0.263 90 M C 1.287 177.580 176.300 -0.012 0.000 1.066 90 M CA 1.007 56.299 55.300 -0.013 0.000 1.087 90 M CB -0.179 32.427 32.600 0.011 0.000 1.406 90 M HN 0.297 nan 8.290 nan 0.000 0.459 91 R N -0.849 119.638 120.500 -0.022 0.000 2.342 91 R HA 0.317 4.518 4.340 -0.232 0.000 0.204 91 R C 1.717 177.990 176.300 -0.044 0.000 0.882 91 R CA 0.429 56.514 56.100 -0.025 0.000 1.041 91 R CB 0.277 30.574 30.300 -0.005 0.000 1.188 91 R HN 0.360 nan 8.270 nan 0.000 0.598 92 L N -0.872 120.323 121.223 -0.047 0.000 2.664 92 L HA 0.308 4.508 4.340 -0.232 0.000 0.233 92 L C 1.161 177.986 176.870 -0.074 0.000 1.113 92 L CA 0.453 55.263 54.840 -0.050 0.000 0.896 92 L CB 0.380 42.419 42.059 -0.033 0.000 1.163 92 L HN 0.311 nan 8.230 nan 0.000 0.497 93 G N 1.270 110.020 108.800 -0.083 0.000 2.848 93 G HA2 -0.266 3.555 3.960 -0.232 0.000 0.246 93 G HA3 -0.266 3.555 3.960 -0.232 0.000 0.246 93 G C -0.886 173.930 174.900 -0.140 0.000 1.374 93 G CA -0.048 44.979 45.100 -0.122 0.000 0.982 93 G HN -0.002 nan 8.290 nan 0.000 0.563 94 L N 1.342 122.453 121.223 -0.187 0.000 2.333 94 L HA 0.861 5.061 4.340 -0.232 0.000 0.280 94 L C -0.306 176.451 176.870 -0.188 0.000 1.004 94 L CA -0.706 54.016 54.840 -0.197 0.000 0.820 94 L CB 1.369 43.252 42.059 -0.293 0.000 1.247 94 L HN 0.632 nan 8.230 nan 0.000 0.416 95 L N 5.110 126.238 121.223 -0.159 0.000 2.333 95 L HA 0.723 4.924 4.340 -0.232 0.000 0.269 95 L C -0.935 175.778 176.870 -0.262 0.000 1.010 95 L CA -1.187 53.569 54.840 -0.140 0.000 0.818 95 L CB 2.192 44.203 42.059 -0.079 0.000 1.306 95 L HN 0.244 nan 8.230 nan 0.000 0.430 96 V N 2.536 122.281 119.914 -0.281 0.000 2.378 96 V HA 0.412 4.393 4.120 -0.232 0.000 0.288 96 V C -0.242 175.736 176.094 -0.193 0.000 1.016 96 V CA -0.545 61.474 62.300 -0.468 0.000 0.840 96 V CB 2.032 33.500 31.823 -0.592 0.000 0.994 96 V HN 0.421 nan 8.190 nan 0.000 0.431 97 V N 5.089 124.903 119.914 -0.167 0.000 2.459 97 V HA 0.505 4.486 4.120 -0.232 0.000 0.295 97 V C -0.210 175.840 176.094 -0.075 0.000 1.029 97 V CA -0.778 61.484 62.300 -0.065 0.000 0.874 97 V CB 1.872 33.640 31.823 -0.091 0.000 0.985 97 V HN 0.775 nan 8.190 nan 0.000 0.438 98 Q N 1.479 121.264 119.800 -0.025 0.000 2.212 98 Q HA 0.306 4.507 4.340 -0.232 0.000 0.238 98 Q C 1.397 177.393 176.000 -0.008 0.000 0.955 98 Q CA 0.040 55.832 55.803 -0.018 0.000 0.906 98 Q CB 1.263 30.001 28.738 0.000 0.000 1.215 98 Q HN 0.962 nan 8.270 nan 0.000 0.478 99 T N -2.539 112.022 114.554 0.011 0.000 2.929 99 T HA -0.171 4.040 4.350 -0.232 0.000 0.271 99 T C 0.758 175.499 174.700 0.068 0.000 1.085 99 T CA 1.566 63.702 62.100 0.059 0.000 1.125 99 T CB -0.196 68.731 68.868 0.097 0.000 0.874 99 T HN 0.634 nan 8.240 nan 0.000 0.494 100 D N 0.605 121.033 120.400 0.047 0.000 2.349 100 D HA 0.301 4.801 4.640 -0.232 0.000 0.224 100 D C 1.676 178.005 176.300 0.049 0.000 1.029 100 D CA 0.561 54.588 54.000 0.045 0.000 0.879 100 D CB -0.639 40.180 40.800 0.032 0.000 0.906 100 D HN 0.559 nan 8.370 nan 0.000 0.528 101 G N -0.115 108.717 108.800 0.055 0.000 2.234 101 G HA2 -0.283 3.538 3.960 -0.232 0.000 0.235 101 G HA3 -0.283 3.538 3.960 -0.232 0.000 0.235 101 G C 0.597 175.575 174.900 0.130 0.000 0.997 101 G CA 0.283 45.426 45.100 0.072 0.000 0.623 101 G HN 0.793 nan 8.290 nan 0.000 0.514 102 T N -0.035 114.577 114.554 0.097 0.000 2.898 102 T HA 0.619 4.830 4.350 -0.232 0.000 0.301 102 T C -0.019 174.775 174.700 0.157 0.000 1.049 102 T CA 0.515 62.670 62.100 0.092 0.000 1.095 102 T CB 1.395 70.259 68.868 -0.007 0.000 0.976 102 T HN 1.637 nan 8.240 nan 0.000 0.539 103 F N -1.695 118.215 119.950 -0.067 0.000 2.662 103 F HA 0.823 5.213 4.527 -0.228 0.000 0.312 103 F C -0.963 174.781 175.800 -0.093 0.000 1.113 103 F CA -1.393 56.550 58.000 -0.094 0.000 0.951 103 F CB 1.747 40.689 39.000 -0.097 0.000 1.344 103 F HN 0.794 nan 8.300 nan 0.000 0.462 104 E N 1.047 121.201 120.200 -0.077 0.000 2.292 104 E HA 0.223 4.434 4.350 -0.232 0.000 0.272 104 E C -1.751 174.825 176.600 -0.039 0.000 0.881 104 E CA -0.676 55.625 56.400 -0.165 0.000 0.754 104 E CB 2.286 31.898 29.700 -0.146 0.000 1.201 104 E HN 0.863 nan 8.360 nan 0.000 0.425 105 E N 5.212 125.383 120.200 -0.048 0.000 2.223 105 E HA 0.082 4.293 4.350 -0.232 0.000 0.282 105 E C 0.983 177.519 176.600 -0.107 0.000 1.046 105 E CA -0.424 55.955 56.400 -0.035 0.000 0.857 105 E CB 0.603 30.296 29.700 -0.012 0.000 1.055 105 E HN 0.525 nan 8.360 nan 0.000 0.409 106 I N 3.027 123.493 120.570 -0.173 0.000 2.315 106 I HA -0.030 4.001 4.170 -0.232 0.000 0.248 106 I C 0.837 176.839 176.117 -0.191 0.000 1.117 106 I CA 1.064 62.222 61.300 -0.237 0.000 1.404 106 I CB -0.914 36.802 38.000 -0.473 0.000 1.071 106 I HN 0.512 nan 8.210 nan 0.000 0.419 107 A N -0.116 122.592 122.820 -0.186 0.000 2.555 107 A HA 0.444 4.625 4.320 -0.232 0.000 0.297 107 A C 0.490 177.997 177.584 -0.127 0.000 1.060 107 A CA -0.607 51.346 52.037 -0.140 0.000 0.710 107 A CB 1.056 19.961 19.000 -0.158 0.000 1.282 107 A HN 0.070 nan 8.150 nan 0.000 0.399 108 K N 0.384 120.731 120.400 -0.087 0.000 2.284 108 K HA 0.145 4.326 4.320 -0.232 0.000 0.198 108 K C 0.136 176.693 176.600 -0.070 0.000 1.048 108 K CA 0.901 57.143 56.287 -0.076 0.000 0.987 108 K CB 0.251 32.718 32.500 -0.054 0.000 0.800 108 K HN 0.609 nan 8.250 nan 0.000 0.486 109 K N 1.041 121.403 120.400 -0.063 0.000 2.482 109 K HA 0.115 4.296 4.320 -0.232 0.000 0.257 109 K C -1.268 175.307 176.600 -0.042 0.000 0.969 109 K CA -0.883 55.379 56.287 -0.041 0.000 0.842 109 K CB 1.806 34.294 32.500 -0.021 0.000 1.359 109 K HN -0.059 nan 8.250 nan 0.000 0.441 110 D N -0.688 119.710 120.400 -0.004 0.000 2.478 110 D HA 0.002 4.503 4.640 -0.232 0.000 0.274 110 D C 0.913 177.233 176.300 0.034 0.000 1.234 110 D CA -0.484 53.530 54.000 0.023 0.000 1.069 110 D CB 0.248 41.131 40.800 0.138 0.000 1.113 110 D HN 0.393 nan 8.370 nan 0.000 0.571 111 S N -1.719 114.011 115.700 0.050 0.000 2.500 111 S HA -0.159 4.172 4.470 -0.232 0.000 0.239 111 S C 0.956 175.571 174.600 0.026 0.000 0.989 111 S CA 0.721 58.941 58.200 0.034 0.000 0.951 111 S CB -0.597 62.621 63.200 0.030 0.000 0.759 111 S HN 0.574 nan 8.310 nan 0.000 0.523 112 E N 0.312 120.531 120.200 0.033 0.000 2.501 112 E HA 0.315 4.526 4.350 -0.232 0.000 0.201 112 E C 1.019 177.629 176.600 0.017 0.000 1.016 112 E CA 0.113 56.526 56.400 0.022 0.000 0.920 112 E CB 0.311 30.024 29.700 0.023 0.000 1.023 112 E HN 0.654 nan 8.360 nan 0.000 0.474 113 G N 2.360 111.170 108.800 0.016 0.000 2.159 113 G HA2 -0.324 3.497 3.960 -0.232 0.000 0.256 113 G HA3 -0.324 3.497 3.960 -0.232 0.000 0.256 113 G C 0.189 175.094 174.900 0.007 0.000 0.977 113 G CA 0.104 45.208 45.100 0.008 0.000 0.652 113 G HN 0.159 nan 8.290 nan 0.000 0.531 114 R N 0.230 120.743 120.500 0.020 0.000 2.490 114 R HA 0.606 4.807 4.340 -0.232 0.000 0.278 114 R C 0.973 177.284 176.300 0.018 0.000 1.069 114 R CA -0.591 55.521 56.100 0.020 0.000 1.080 114 R CB 0.600 30.924 30.300 0.039 0.000 1.030 114 R HN 0.311 nan 8.270 nan 0.000 0.491 115 R N 1.541 122.043 120.500 0.003 0.000 2.623 115 R HA -0.018 4.182 4.340 -0.232 0.000 0.271 115 R C 0.253 176.561 176.300 0.012 0.000 1.043 115 R CA -0.190 55.903 56.100 -0.011 0.000 1.083 115 R CB 0.324 30.607 30.300 -0.029 0.000 0.974 115 R HN 0.361 nan 8.270 nan 0.000 0.436 116 M N 1.950 121.538 119.600 -0.020 0.000 2.245 116 M HA -0.008 4.333 4.480 -0.232 0.000 0.330 116 M C -0.107 176.213 176.300 0.032 0.000 1.098 116 M CA 1.030 56.314 55.300 -0.026 0.000 1.172 116 M CB 0.749 33.266 32.600 -0.139 0.000 1.467 116 M HN 0.389 nan 8.290 nan 0.000 0.454 117 Q N 1.226 121.112 119.800 0.143 0.000 2.226 117 Q HA 0.572 4.773 4.340 -0.232 0.000 0.256 117 Q C -0.097 175.954 176.000 0.085 0.000 0.962 117 Q CA -0.638 55.249 55.803 0.139 0.000 0.887 117 Q CB 1.363 30.233 28.738 0.219 0.000 1.282 117 Q HN 0.953 nan 8.270 nan 0.000 0.449 118 G N 0.510 109.337 108.800 0.044 0.000 2.380 118 G HA2 0.202 4.023 3.960 -0.232 0.000 0.242 118 G HA3 0.202 4.023 3.960 -0.232 0.000 0.242 118 G C -0.478 174.427 174.900 0.008 0.000 1.298 118 G CA -0.268 44.836 45.100 0.007 0.000 0.878 118 G HN 0.583 nan 8.290 nan 0.000 0.542 119 C N 2.197 121.488 119.300 -0.014 0.000 2.397 119 C HA 0.457 4.778 4.460 -0.232 0.000 0.343 119 C C 1.453 176.420 174.990 -0.037 0.000 1.188 119 C CA -0.751 58.259 59.018 -0.014 0.000 1.992 119 C CB 1.861 29.592 27.740 -0.015 0.000 2.358 119 C HN 0.953 nan 8.230 nan 0.000 0.518 120 N N 0.254 118.925 118.700 -0.047 0.000 2.646 120 N HA 0.074 4.675 4.740 -0.232 0.000 0.214 120 N C -0.408 175.101 175.510 -0.002 0.000 1.042 120 N CA 0.759 53.791 53.050 -0.031 0.000 0.925 120 N CB 0.481 38.925 38.487 -0.071 0.000 1.383 120 N HN 0.817 nan 8.380 nan 0.000 0.439 121 D N -0.716 119.681 120.400 -0.005 0.000 2.579 121 D HA 0.477 4.977 4.640 -0.232 0.000 0.257 121 D C -1.132 175.173 176.300 0.010 0.000 1.176 121 D CA -0.305 53.703 54.000 0.014 0.000 0.914 121 D CB 2.255 43.075 40.800 0.032 0.000 1.431 121 D HN 0.366 nan 8.370 nan 0.000 0.454 122 C N -0.197 119.113 119.300 0.016 0.000 3.239 122 C HA 1.029 5.350 4.460 -0.232 0.000 0.317 122 C C -1.279 173.726 174.990 0.025 0.000 1.310 122 C CA -0.868 58.149 59.018 -0.001 0.000 1.371 122 C CB 0.775 28.470 27.740 -0.074 0.000 1.714 122 C HN 0.708 nan 8.230 nan 0.000 0.473 123 A N 1.059 123.903 122.820 0.040 0.000 2.408 123 A HA 0.768 4.948 4.320 -0.232 0.000 0.295 123 A C -1.309 176.374 177.584 0.165 0.000 1.040 123 A CA -0.166 51.947 52.037 0.127 0.000 0.707 123 A CB 0.616 19.702 19.000 0.144 0.000 1.235 123 A HN 0.791 nan 8.150 nan 0.000 0.418 124 F N 2.182 122.242 119.950 0.184 0.000 2.412 124 F HA 0.385 4.773 4.527 -0.231 0.000 0.348 124 F C 0.852 176.759 175.800 0.178 0.000 1.102 124 F CA -0.210 57.840 58.000 0.082 0.000 1.196 124 F CB 1.291 40.293 39.000 0.003 0.000 1.144 124 F HN 0.745 nan 8.300 nan 0.000 0.541 125 D N 1.304 121.955 120.400 0.417 0.000 2.432 125 D HA 0.085 4.586 4.640 -0.232 0.000 0.258 125 D C 0.387 176.885 176.300 0.330 0.000 1.146 125 D CA -0.340 53.921 54.000 0.436 0.000 1.015 125 D CB 0.276 41.342 40.800 0.442 0.000 1.107 125 D HN 0.344 nan 8.370 nan 0.000 0.529 126 Y N -0.659 119.774 120.300 0.221 0.000 2.639 126 Y HA 0.009 4.420 4.550 -0.232 0.000 0.297 126 Y C 1.510 177.424 175.900 0.024 0.000 1.151 126 Y CA 0.439 58.542 58.100 0.006 0.000 1.335 126 Y CB -0.430 37.888 38.460 -0.237 0.000 0.994 126 Y HN 0.449 nan 8.280 nan 0.000 0.548 127 E N -0.920 119.376 120.200 0.160 0.000 2.479 127 E HA 0.143 4.354 4.350 -0.232 0.000 0.193 127 E C 1.848 178.388 176.600 -0.100 0.000 1.049 127 E CA 0.603 57.039 56.400 0.061 0.000 0.870 127 E CB 0.033 29.788 29.700 0.092 0.000 0.944 127 E HN 0.457 nan 8.360 nan 0.000 0.492 128 G N 1.620 110.178 108.800 -0.404 0.000 2.175 128 G HA2 -0.220 3.601 3.960 -0.232 0.000 0.244 128 G HA3 -0.220 3.601 3.960 -0.232 0.000 0.244 128 G C 0.215 174.960 174.900 -0.260 0.000 0.982 128 G CA -0.136 44.554 45.100 -0.683 0.000 0.641 128 G HN 0.161 nan 8.290 nan 0.000 0.527 129 N N 0.070 118.700 118.700 -0.118 0.000 2.518 129 N HA 0.501 5.102 4.740 -0.232 0.000 0.283 129 N C -0.506 174.927 175.510 -0.128 0.000 1.119 129 N CA -0.219 52.727 53.050 -0.173 0.000 0.983 129 N CB 1.939 40.261 38.487 -0.276 0.000 1.139 129 N HN 0.263 nan 8.380 nan 0.000 0.465 130 L N 2.900 123.940 121.223 -0.305 0.000 2.280 130 L HA 0.440 4.641 4.340 -0.232 0.000 0.287 130 L C -1.394 175.252 176.870 -0.373 0.000 1.023 130 L CA -0.621 53.978 54.840 -0.401 0.000 0.819 130 L CB 0.393 42.104 42.059 -0.579 0.000 1.212 130 L HN 0.428 nan 8.230 nan 0.000 0.420 131 W N 6.649 127.877 121.300 -0.120 0.000 2.338 131 W HA 0.639 5.158 4.660 -0.234 0.000 0.307 131 W C -0.453 176.023 176.519 -0.072 0.000 1.167 131 W CA -0.240 57.059 57.345 -0.076 0.000 1.208 131 W CB 0.736 30.142 29.460 -0.091 0.000 1.228 131 W HN 0.276 nan 8.180 nan 0.000 0.499 132 I N 2.989 123.647 120.570 0.148 0.000 2.545 132 I HA 0.392 4.423 4.170 -0.232 0.000 0.292 132 I C 0.236 176.411 176.117 0.098 0.000 1.040 132 I CA -1.124 60.236 61.300 0.100 0.000 1.068 132 I CB 2.118 40.174 38.000 0.094 0.000 1.251 132 I HN 0.316 nan 8.210 nan 0.000 0.424 133 T N 1.843 116.414 114.554 0.029 0.000 2.875 133 T HA 0.778 4.989 4.350 -0.232 0.000 0.284 133 T C -0.208 174.478 174.700 -0.023 0.000 0.995 133 T CA -0.740 61.336 62.100 -0.040 0.000 1.060 133 T CB 1.738 70.543 68.868 -0.106 0.000 0.967 133 T HN 0.740 nan 8.240 nan 0.000 0.476 134 A N 4.392 127.180 122.820 -0.054 0.000 2.943 134 A HA 0.585 4.765 4.320 -0.232 0.000 0.327 134 A C -1.932 175.572 177.584 -0.135 0.000 1.141 134 A CA -1.421 50.606 52.037 -0.017 0.000 0.773 134 A CB 0.973 20.086 19.000 0.189 0.000 1.143 134 A HN 0.679 nan 8.150 nan 0.000 0.463 135 P HA 0.113 nan 4.420 nan 0.000 0.240 135 P C 0.758 177.854 177.300 -0.340 0.000 1.190 135 P CA 0.860 63.617 63.100 -0.573 0.000 0.781 135 P CB 0.403 31.264 31.700 -1.399 0.000 0.931 136 A N 0.414 123.159 122.820 -0.125 0.000 2.246 136 A HA 0.595 4.776 4.320 -0.232 0.000 0.291 136 A C 0.961 178.687 177.584 0.237 0.000 1.103 136 A CA -0.054 52.027 52.037 0.073 0.000 0.844 136 A CB -0.332 18.688 19.000 0.033 0.000 1.136 136 A HN 0.179 nan 8.150 nan 0.000 0.500 137 G N -0.928 108.000 108.800 0.213 0.000 2.508 137 G HA2 0.453 4.274 3.960 -0.232 0.000 0.278 137 G HA3 0.453 4.274 3.960 -0.232 0.000 0.278 137 G C -0.227 174.685 174.900 0.020 0.000 1.389 137 G CA -0.585 44.559 45.100 0.073 0.000 1.050 137 G HN 0.807 nan 8.290 nan 0.000 0.522 138 E N -0.704 119.471 120.200 -0.042 0.000 2.437 138 E HA 0.179 4.390 4.350 -0.232 0.000 0.263 138 E C 0.834 177.402 176.600 -0.054 0.000 1.030 138 E CA -0.238 56.138 56.400 -0.040 0.000 0.934 138 E CB 0.949 30.610 29.700 -0.066 0.000 0.943 138 E HN 0.394 nan 8.360 nan 0.000 0.444 139 V N 0.091 119.970 119.914 -0.059 0.000 3.237 139 V HA 0.292 4.273 4.120 -0.232 0.000 0.305 139 V C 0.560 176.563 176.094 -0.151 0.000 1.096 139 V CA -0.559 61.689 62.300 -0.087 0.000 1.130 139 V CB 0.492 32.265 31.823 -0.083 0.000 1.048 139 V HN 0.758 nan 8.190 nan 0.000 0.484 140 A N 3.506 126.202 122.820 -0.207 0.000 2.547 140 A HA 0.353 4.534 4.320 -0.232 0.000 0.233 140 A C -0.511 176.841 177.584 -0.387 0.000 1.067 140 A CA -0.164 51.612 52.037 -0.435 0.000 0.763 140 A CB -0.623 18.065 19.000 -0.520 0.000 1.007 140 A HN 0.959 nan 8.150 nan 0.000 0.506 141 P HA 0.094 nan 4.420 nan 0.000 0.245 141 P C 0.487 177.524 177.300 -0.439 0.000 1.212 141 P CA 0.892 63.483 63.100 -0.849 0.000 0.774 141 P CB -0.289 31.157 31.700 -0.422 0.000 0.999 142 A N 0.867 123.525 122.820 -0.269 0.000 2.466 142 A HA 0.067 4.248 4.320 -0.232 0.000 0.238 142 A C 0.345 177.853 177.584 -0.128 0.000 1.074 142 A CA -0.061 51.884 52.037 -0.154 0.000 0.774 142 A CB -0.197 18.732 19.000 -0.118 0.000 1.015 142 A HN 0.072 nan 8.150 nan 0.000 0.498 143 D N 0.734 121.090 120.400 -0.072 0.000 2.443 143 D HA 0.357 4.858 4.640 -0.232 0.000 0.239 143 D C 0.702 176.983 176.300 -0.032 0.000 1.136 143 D CA 0.966 54.945 54.000 -0.035 0.000 0.879 143 D CB 0.953 41.741 40.800 -0.020 0.000 1.195 143 D HN 0.707 nan 8.370 nan 0.000 0.443 144 A N 1.672 124.491 122.820 -0.003 0.000 2.313 144 A HA 0.533 4.714 4.320 -0.232 0.000 0.261 144 A C 0.495 178.102 177.584 0.038 0.000 1.090 144 A CA 0.025 52.073 52.037 0.018 0.000 0.807 144 A CB 1.108 20.130 19.000 0.036 0.000 1.055 144 A HN 0.521 nan 8.150 nan 0.000 0.492 145 T N -1.667 112.936 114.554 0.082 0.000 2.886 145 T HA 0.547 4.758 4.350 -0.232 0.000 0.341 145 T C -1.149 173.716 174.700 0.274 0.000 1.839 145 T CA 0.259 62.448 62.100 0.149 0.000 1.052 145 T CB 0.482 69.406 68.868 0.093 0.000 1.715 145 T HN 2.185 nan 8.240 nan 0.000 0.504 146 A N 1.099 124.129 122.820 0.351 0.000 2.430 146 A HA 0.820 5.001 4.320 -0.232 0.000 0.300 146 A C 0.485 178.196 177.584 0.210 0.000 1.124 146 A CA -0.038 52.200 52.037 0.335 0.000 0.766 146 A CB 1.570 20.788 19.000 0.363 0.000 1.328 146 A HN 1.498 nan 8.150 nan 0.000 0.424 147 S N 0.385 115.986 115.700 -0.165 0.000 2.526 147 S HA 0.170 4.501 4.470 -0.232 0.000 0.247 147 S C 0.821 175.404 174.600 -0.028 0.000 1.076 147 S CA -0.303 57.542 58.200 -0.591 0.000 1.105 147 S CB -0.213 62.312 63.200 -1.126 0.000 0.793 147 S HN 0.545 nan 8.310 nan 0.000 0.458 148 M N 0.626 120.309 119.600 0.139 0.000 2.254 148 M HA 0.029 4.370 4.480 -0.232 0.000 0.265 148 M C 1.572 177.871 176.300 -0.001 0.000 1.066 148 M CA 1.518 56.835 55.300 0.028 0.000 1.123 148 M CB -0.857 31.670 32.600 -0.122 0.000 1.388 148 M HN 0.445 nan 8.290 nan 0.000 0.425 149 Q N -0.617 119.189 119.800 0.010 0.000 2.514 149 Q HA 0.135 4.336 4.340 -0.232 0.000 0.208 149 Q C 0.336 176.348 176.000 0.021 0.000 0.938 149 Q CA 0.487 56.303 55.803 0.021 0.000 0.892 149 Q CB 0.173 28.937 28.738 0.042 0.000 1.050 149 Q HN 0.249 nan 8.270 nan 0.000 0.595 150 E N 1.398 121.619 120.200 0.035 0.000 2.373 150 E HA 0.129 4.340 4.350 -0.232 0.000 0.263 150 E C -0.598 175.945 176.600 -0.095 0.000 1.073 150 E CA -0.106 56.336 56.400 0.070 0.000 0.894 150 E CB 0.661 30.557 29.700 0.327 0.000 1.008 150 E HN -0.077 nan 8.360 nan 0.000 0.420 151 K N 1.894 122.288 120.400 -0.010 0.000 2.363 151 K HA 0.169 4.350 4.320 -0.232 0.000 0.240 151 K C -0.041 176.553 176.600 -0.009 0.000 1.169 151 K CA -0.121 56.124 56.287 -0.068 0.000 1.131 151 K CB -0.551 31.925 32.500 -0.041 0.000 1.771 151 K HN 0.374 nan 8.250 nan 0.000 0.380 152 F N -2.378 117.569 119.950 -0.005 0.000 2.772 152 F HA 0.442 4.831 4.527 -0.230 0.000 0.316 152 F C 0.640 176.419 175.800 -0.035 0.000 1.114 152 F CA -1.376 56.606 58.000 -0.030 0.000 1.191 152 F CB -0.137 38.849 39.000 -0.022 0.000 1.065 152 F HN 0.109 nan 8.300 nan 0.000 0.534 153 G N 1.115 109.799 108.800 -0.194 0.000 2.442 153 G HA2 0.447 4.267 3.960 -0.232 0.000 0.249 153 G HA3 0.447 4.267 3.960 -0.232 0.000 0.249 153 G C -0.498 174.405 174.900 0.006 0.000 1.263 153 G CA -0.041 44.986 45.100 -0.122 0.000 0.846 153 G HN 0.318 nan 8.290 nan 0.000 0.555 154 S N 0.135 115.804 115.700 -0.053 0.000 2.715 154 S HA 0.708 5.039 4.470 -0.232 0.000 0.307 154 S C -0.621 173.872 174.600 -0.178 0.000 1.119 154 S CA -0.670 57.452 58.200 -0.130 0.000 0.937 154 S CB 1.541 64.541 63.200 -0.334 0.000 1.150 154 S HN 0.430 nan 8.310 nan 0.000 0.521 155 I N 1.529 121.965 120.570 -0.223 0.000 2.498 155 I HA 0.457 4.488 4.170 -0.232 0.000 0.290 155 I C -1.344 174.626 176.117 -0.245 0.000 1.032 155 I CA -0.538 60.675 61.300 -0.146 0.000 1.073 155 I CB 1.141 39.130 38.000 -0.019 0.000 1.251 155 I HN 0.657 nan 8.210 nan 0.000 0.426 156 Y N 3.445 123.750 120.300 0.008 0.000 2.598 156 Y HA 0.562 4.972 4.550 -0.233 0.000 0.340 156 Y C 0.063 175.907 175.900 -0.094 0.000 1.038 156 Y CA -0.614 57.468 58.100 -0.030 0.000 1.100 156 Y CB 2.260 40.700 38.460 -0.034 0.000 1.281 156 Y HN 0.567 nan 8.280 nan 0.000 0.488 157 C N 3.337 122.626 119.300 -0.019 0.000 2.383 157 C HA 0.511 4.832 4.460 -0.232 0.000 0.330 157 C C -1.268 173.592 174.990 -0.215 0.000 1.168 157 C CA -0.927 57.839 59.018 -0.420 0.000 1.374 157 C CB -1.314 25.874 27.740 -0.920 0.000 2.014 157 C HN 0.683 nan 8.230 nan 0.000 0.439 158 F N 6.832 126.581 119.950 -0.335 0.000 2.350 158 F HA 0.478 4.866 4.527 -0.231 0.000 0.365 158 F C 0.923 176.576 175.800 -0.245 0.000 1.122 158 F CA -0.170 57.697 58.000 -0.222 0.000 1.139 158 F CB 0.900 39.806 39.000 -0.157 0.000 1.220 158 F HN 0.738 nan 8.300 nan 0.000 0.499 159 T N 0.790 114.981 114.554 -0.606 0.000 2.828 159 T HA 0.160 4.371 4.350 -0.232 0.000 0.290 159 T C 1.461 175.806 174.700 -0.592 0.000 1.019 159 T CA 0.069 61.860 62.100 -0.515 0.000 1.031 159 T CB 1.106 69.765 68.868 -0.348 0.000 1.001 159 T HN 0.673 nan 8.240 nan 0.000 0.531 160 T N -1.736 112.610 114.554 -0.346 0.000 3.025 160 T HA -0.069 4.142 4.350 -0.232 0.000 0.270 160 T C 0.908 175.474 174.700 -0.225 0.000 1.126 160 T CA 0.904 62.855 62.100 -0.250 0.000 1.105 160 T CB -0.374 68.409 68.868 -0.143 0.000 0.884 160 T HN 0.660 nan 8.240 nan 0.000 0.522 161 D N 1.108 121.360 120.400 -0.245 0.000 2.339 161 D HA 0.239 4.740 4.640 -0.232 0.000 0.217 161 D C 1.611 177.794 176.300 -0.195 0.000 1.050 161 D CA 0.729 54.626 54.000 -0.171 0.000 0.856 161 D CB 0.119 40.843 40.800 -0.126 0.000 0.922 161 D HN 0.635 nan 8.370 nan 0.000 0.518 162 G N 1.153 109.725 108.800 -0.379 0.000 2.141 162 G HA2 -0.228 3.593 3.960 -0.232 0.000 0.231 162 G HA3 -0.228 3.593 3.960 -0.232 0.000 0.231 162 G C 0.173 174.967 174.900 -0.177 0.000 0.984 162 G CA -0.354 44.556 45.100 -0.318 0.000 0.660 162 G HN 0.148 nan 8.290 nan 0.000 0.525 163 Q N -0.469 119.173 119.800 -0.262 0.000 2.274 163 Q HA 0.579 4.779 4.340 -0.232 0.000 0.256 163 Q C 0.144 176.150 176.000 0.010 0.000 0.927 163 Q CA -0.451 55.300 55.803 -0.087 0.000 0.939 163 Q CB 1.492 30.168 28.738 -0.103 0.000 1.201 163 Q HN 0.363 nan 8.270 nan 0.000 0.426 164 M N 4.838 124.525 119.600 0.145 0.000 2.289 164 M HA 0.351 4.692 4.480 -0.232 0.000 0.354 164 M C -1.347 175.019 176.300 0.111 0.000 1.210 164 M CA 0.012 55.414 55.300 0.170 0.000 1.174 164 M CB -0.117 32.521 32.600 0.063 0.000 1.297 164 M HN 0.447 nan 8.290 nan 0.000 0.423 165 I N 3.079 123.710 120.570 0.102 0.000 2.336 165 I HA 0.278 4.309 4.170 -0.232 0.000 0.292 165 I C 0.213 176.438 176.117 0.179 0.000 0.991 165 I CA -0.638 60.721 61.300 0.099 0.000 1.227 165 I CB 1.462 39.460 38.000 -0.004 0.000 1.366 165 I HN 0.543 nan 8.210 nan 0.000 0.466 166 Q N 5.540 125.436 119.800 0.160 0.000 2.296 166 Q HA 0.136 4.337 4.340 -0.232 0.000 0.263 166 Q C 0.591 176.561 176.000 -0.049 0.000 1.026 166 Q CA -0.253 55.533 55.803 -0.029 0.000 0.912 166 Q CB 1.296 29.982 28.738 -0.088 0.000 1.198 166 Q HN 0.778 nan 8.270 nan 0.000 0.407 167 V N 0.307 120.183 119.914 -0.065 0.000 3.590 167 V HA 0.318 4.298 4.120 -0.232 0.000 0.265 167 V C 0.174 176.235 176.094 -0.056 0.000 1.239 167 V CA 0.436 62.716 62.300 -0.033 0.000 1.117 167 V CB 0.470 32.310 31.823 0.028 0.000 0.818 167 V HN 0.653 nan 8.190 nan 0.000 0.451 168 D N -2.112 118.242 120.400 -0.077 0.000 2.694 168 D HA 0.580 5.081 4.640 -0.232 0.000 0.260 168 D C -0.801 175.447 176.300 -0.086 0.000 1.250 168 D CA 0.449 54.415 54.000 -0.056 0.000 0.763 168 D CB 2.134 42.958 40.800 0.041 0.000 1.311 168 D HN 0.153 nan 8.370 nan 0.000 0.420 169 T N -0.624 113.837 114.554 -0.154 0.000 2.637 169 T HA 0.623 4.834 4.350 -0.232 0.000 0.303 169 T C -0.990 173.516 174.700 -0.323 0.000 1.288 169 T CA 1.039 63.047 62.100 -0.154 0.000 1.040 169 T CB 0.374 69.175 68.868 -0.112 0.000 1.644 169 T HN 1.390 nan 8.240 nan 0.000 0.480 170 A N 0.025 122.719 122.820 -0.209 0.000 2.969 170 A HA -0.061 4.120 4.320 -0.232 0.000 0.252 170 A C -0.254 177.124 177.584 -0.343 0.000 1.377 170 A CA 0.836 52.728 52.037 -0.241 0.000 0.859 170 A CB -2.723 16.113 19.000 -0.273 0.000 1.077 170 A HN 0.587 nan 8.150 nan 0.000 0.671 171 F N -0.219 119.617 119.950 -0.189 0.000 2.377 171 F HA 0.524 4.913 4.527 -0.229 0.000 0.328 171 F C 1.058 176.751 175.800 -0.180 0.000 1.094 171 F CA -0.032 57.844 58.000 -0.207 0.000 1.093 171 F CB 1.181 40.048 39.000 -0.222 0.000 1.214 171 F HN 0.329 nan 8.300 nan 0.000 0.518 172 Q N 3.230 123.123 119.800 0.155 0.000 2.571 172 Q HA 0.227 4.428 4.340 -0.232 0.000 0.222 172 Q C -1.037 175.052 176.000 0.148 0.000 1.167 172 Q CA -0.468 55.377 55.803 0.071 0.000 0.966 172 Q CB -0.268 28.527 28.738 0.096 0.000 1.274 172 Q HN 0.653 nan 8.270 nan 0.000 0.552 173 F N 3.137 123.011 119.950 -0.127 0.000 2.685 173 F HA -0.176 4.214 4.527 -0.227 0.000 0.336 173 F C -2.241 173.496 175.800 -0.105 0.000 1.061 173 F CA -0.314 57.611 58.000 -0.125 0.000 1.118 173 F CB -0.246 38.683 39.000 -0.118 0.000 1.436 173 F HN 0.440 nan 8.300 nan 0.000 0.816 174 P HA 0.075 nan 4.420 nan 0.000 0.268 174 P C -0.212 176.970 177.300 -0.197 0.000 1.204 174 P CA 0.236 63.175 63.100 -0.269 0.000 0.768 174 P CB 1.508 32.967 31.700 -0.402 0.000 0.842 175 N N 1.827 120.480 118.700 -0.079 0.000 3.379 175 N HA 0.117 4.718 4.740 -0.232 0.000 0.197 175 N C 0.655 176.159 175.510 -0.010 0.000 1.350 175 N CA 0.268 53.321 53.050 0.005 0.000 1.140 175 N CB -0.137 38.440 38.487 0.150 0.000 1.164 175 N HN 0.431 nan 8.380 nan 0.000 0.627 176 G N 1.143 109.951 108.800 0.013 0.000 2.594 176 G HA2 0.463 4.284 3.960 -0.232 0.000 0.243 176 G HA3 0.463 4.284 3.960 -0.232 0.000 0.243 176 G C -0.509 174.364 174.900 -0.044 0.000 1.229 176 G CA -0.065 45.038 45.100 0.004 0.000 0.843 176 G HN 0.449 nan 8.290 nan 0.000 0.578 177 I N -0.280 120.266 120.570 -0.039 0.000 2.842 177 I HA 0.653 4.684 4.170 -0.232 0.000 0.297 177 I C -0.712 175.365 176.117 -0.065 0.000 1.380 177 I CA -0.717 60.542 61.300 -0.068 0.000 1.018 177 I CB 2.015 39.995 38.000 -0.034 0.000 1.311 177 I HN 0.880 nan 8.210 nan 0.000 0.439 178 A N 5.444 128.189 122.820 -0.124 0.000 2.606 178 A HA 0.832 5.013 4.320 -0.232 0.000 0.293 178 A C -2.053 175.471 177.584 -0.100 0.000 1.082 178 A CA -0.543 51.441 52.037 -0.088 0.000 0.685 178 A CB 1.967 20.812 19.000 -0.259 0.000 1.284 178 A HN 0.427 nan 8.150 nan 0.000 0.408 179 V N 1.292 121.207 119.914 0.002 0.000 2.540 179 V HA 0.575 4.556 4.120 -0.232 0.000 0.302 179 V C 0.133 176.029 176.094 -0.329 0.000 1.035 179 V CA -0.624 61.515 62.300 -0.269 0.000 0.873 179 V CB 1.651 33.247 31.823 -0.379 0.000 0.992 179 V HN 0.915 nan 8.190 nan 0.000 0.428 180 R N 3.610 123.741 120.500 -0.616 0.000 2.312 180 R HA 0.491 4.692 4.340 -0.232 0.000 0.311 180 R C -0.956 174.825 176.300 -0.865 0.000 1.004 180 R CA -0.487 55.069 56.100 -0.906 0.000 0.902 180 R CB 0.718 30.445 30.300 -0.954 0.000 1.073 180 R HN 0.819 nan 8.270 nan 0.000 0.457 181 H N 3.754 122.599 119.070 -0.375 0.000 2.621 181 H HA 0.291 4.708 4.556 -0.233 0.000 0.360 181 H C 0.228 175.660 175.328 0.174 0.000 1.163 181 H CA -0.828 55.171 56.048 -0.081 0.000 1.194 181 H CB 1.746 31.322 29.762 -0.311 0.000 1.649 181 H HN 0.346 nan 8.280 nan 0.000 0.532 182 M N 1.196 120.979 119.600 0.305 0.000 2.163 182 M HA 0.021 4.362 4.480 -0.232 0.000 0.305 182 M C 1.305 177.665 176.300 0.099 0.000 1.166 182 M CA -0.241 55.100 55.300 0.068 0.000 1.132 182 M CB 0.241 32.761 32.600 -0.133 0.000 1.413 182 M HN 0.532 nan 8.290 nan 0.000 0.478 183 N N 1.332 120.059 118.700 0.044 0.000 2.573 183 N HA -0.119 4.482 4.740 -0.232 0.000 0.187 183 N C 0.476 176.017 175.510 0.052 0.000 1.107 183 N CA 0.713 53.794 53.050 0.053 0.000 0.918 183 N CB -0.213 38.289 38.487 0.025 0.000 0.966 183 N HN 0.513 nan 8.380 nan 0.000 0.448 184 D N -1.547 118.881 120.400 0.047 0.000 2.340 184 D HA 0.150 4.651 4.640 -0.232 0.000 0.217 184 D C 1.210 177.560 176.300 0.083 0.000 1.081 184 D CA 0.313 54.338 54.000 0.042 0.000 0.842 184 D CB -0.191 40.620 40.800 0.019 0.000 0.934 184 D HN 0.129 nan 8.370 nan 0.000 0.511 185 G N 0.798 109.692 108.800 0.156 0.000 2.175 185 G HA2 -0.329 3.492 3.960 -0.232 0.000 0.244 185 G HA3 -0.329 3.492 3.960 -0.232 0.000 0.244 185 G C 0.299 175.380 174.900 0.301 0.000 0.982 185 G CA -0.041 45.223 45.100 0.272 0.000 0.641 185 G HN 0.586 nan 8.290 nan 0.000 0.527 186 R N 1.402 122.031 120.500 0.215 0.000 2.370 186 R HA 0.429 4.629 4.340 -0.232 0.000 0.309 186 R C -2.438 174.020 176.300 0.265 0.000 1.059 186 R CA -1.334 54.887 56.100 0.201 0.000 0.981 186 R CB 0.489 30.846 30.300 0.095 0.000 0.972 186 R HN 0.089 nan 8.270 nan 0.000 0.437 187 P HA 0.053 nan 4.420 nan 0.000 0.276 187 P C -1.190 176.127 177.300 0.029 0.000 1.235 187 P CA 0.192 63.260 63.100 -0.053 0.000 0.772 187 P CB 0.293 31.973 31.700 -0.033 0.000 0.871 188 Y N 1.083 121.226 120.300 -0.262 0.000 2.590 188 Y HA 0.442 4.854 4.550 -0.230 0.000 0.263 188 Y C -0.016 175.763 175.900 -0.202 0.000 1.069 188 Y CA -0.386 57.609 58.100 -0.175 0.000 1.242 188 Y CB 0.659 39.054 38.460 -0.109 0.000 1.357 188 Y HN 0.239 nan 8.280 nan 0.000 0.556 189 Q N 1.744 121.155 119.800 -0.649 0.000 2.309 189 Q HA 0.494 4.695 4.340 -0.232 0.000 0.273 189 Q C -2.421 173.248 176.000 -0.552 0.000 1.040 189 Q CA -1.096 54.367 55.803 -0.567 0.000 0.834 189 Q CB 2.798 31.117 28.738 -0.698 0.000 1.345 189 Q HN 0.411 nan 8.270 nan 0.000 0.414 190 L N 4.573 125.529 121.223 -0.446 0.000 2.322 190 L HA 0.593 4.794 4.340 -0.232 0.000 0.281 190 L C -1.553 175.149 176.870 -0.279 0.000 1.014 190 L CA -0.465 54.096 54.840 -0.466 0.000 0.815 190 L CB 1.451 43.130 42.059 -0.632 0.000 1.247 190 L HN 0.585 nan 8.230 nan 0.000 0.421 191 I N 6.167 126.550 120.570 -0.312 0.000 2.406 191 I HA 0.459 4.490 4.170 -0.232 0.000 0.290 191 I C -0.590 175.418 176.117 -0.182 0.000 0.999 191 I CA -0.614 60.496 61.300 -0.317 0.000 1.124 191 I CB 1.723 39.401 38.000 -0.535 0.000 1.289 191 I HN 0.271 nan 8.210 nan 0.000 0.441 192 V N 4.994 124.863 119.914 -0.075 0.000 2.540 192 V HA 0.653 4.634 4.120 -0.232 0.000 0.302 192 V C 0.313 176.365 176.094 -0.069 0.000 1.035 192 V CA -0.804 61.435 62.300 -0.103 0.000 0.873 192 V CB 1.912 33.632 31.823 -0.172 0.000 0.992 192 V HN 0.860 nan 8.190 nan 0.000 0.428 193 A N 3.455 126.219 122.820 -0.092 0.000 2.289 193 A HA 0.610 4.791 4.320 -0.232 0.000 0.298 193 A C -0.013 177.554 177.584 -0.029 0.000 1.208 193 A CA -0.324 51.701 52.037 -0.020 0.000 0.845 193 A CB 0.343 19.344 19.000 0.001 0.000 1.125 193 A HN 0.881 nan 8.150 nan 0.000 0.517 194 E N 3.817 124.074 120.200 0.094 0.000 2.070 194 E HA 0.289 4.500 4.350 -0.232 0.000 0.261 194 E C 0.885 177.574 176.600 0.149 0.000 0.926 194 E CA -0.432 56.046 56.400 0.130 0.000 0.760 194 E CB 0.622 30.550 29.700 0.379 0.000 1.133 194 E HN 0.822 nan 8.360 nan 0.000 0.420 195 M N 6.452 126.133 119.600 0.135 0.000 2.399 195 M HA -0.104 4.237 4.480 -0.232 0.000 0.263 195 M C -0.974 175.354 176.300 0.047 0.000 1.067 195 M CA 2.150 57.505 55.300 0.092 0.000 1.084 195 M CB -0.603 32.035 32.600 0.063 0.000 1.252 195 M HN 0.382 nan 8.290 nan 0.000 0.454 196 P HA -0.123 nan 4.420 nan 0.000 0.219 196 P C 1.065 178.377 177.300 0.021 0.000 1.146 196 P CA 2.231 65.322 63.100 -0.014 0.000 0.808 196 P CB -0.725 30.953 31.700 -0.036 0.000 0.779 197 T N -4.275 110.326 114.554 0.080 0.000 3.148 197 T HA 0.084 4.295 4.350 -0.232 0.000 0.253 197 T C 0.852 175.599 174.700 0.078 0.000 1.134 197 T CA -0.043 62.116 62.100 0.098 0.000 1.051 197 T CB -0.703 68.275 68.868 0.183 0.000 0.959 197 T HN -0.074 nan 8.240 nan 0.000 0.525 198 K N 0.421 120.859 120.400 0.065 0.000 3.129 198 K HA -0.123 4.058 4.320 -0.232 0.000 0.273 198 K C -0.531 176.109 176.600 0.067 0.000 1.123 198 K CA 0.853 57.178 56.287 0.063 0.000 0.800 198 K CB -1.983 30.540 32.500 0.039 0.000 1.238 198 K HN 0.610 nan 8.250 nan 0.000 0.492 199 K N 0.130 120.557 120.400 0.045 0.000 2.328 199 K HA 0.639 4.820 4.320 -0.232 0.000 0.246 199 K C 0.043 176.590 176.600 -0.088 0.000 0.955 199 K CA -0.878 55.348 56.287 -0.101 0.000 0.817 199 K CB 1.718 34.075 32.500 -0.238 0.000 1.208 199 K HN -0.052 nan 8.250 nan 0.000 0.432 200 L N 1.984 123.072 121.223 -0.225 0.000 2.333 200 L HA 0.484 4.685 4.340 -0.232 0.000 0.280 200 L C -1.254 175.525 176.870 -0.152 0.000 1.004 200 L CA -0.805 53.972 54.840 -0.104 0.000 0.820 200 L CB 0.976 42.969 42.059 -0.110 0.000 1.247 200 L HN 0.507 nan 8.230 nan 0.000 0.416 201 W N 1.641 122.896 121.300 -0.075 0.000 2.570 201 W HA 0.602 5.121 4.660 -0.235 0.000 0.337 201 W C 0.206 176.620 176.519 -0.175 0.000 1.067 201 W CA -0.329 56.963 57.345 -0.088 0.000 1.229 201 W CB 2.011 31.448 29.460 -0.037 0.000 1.355 201 W HN 0.439 nan 8.180 nan 0.000 0.555 202 S N 1.075 116.774 115.700 -0.002 0.000 2.568 202 S HA 0.820 5.151 4.470 -0.232 0.000 0.293 202 S C -1.610 172.861 174.600 -0.214 0.000 1.089 202 S CA -0.817 57.297 58.200 -0.144 0.000 0.945 202 S CB 1.666 64.729 63.200 -0.229 0.000 1.077 202 S HN 0.362 nan 8.310 nan 0.000 0.485 203 Y N -0.570 119.665 120.300 -0.108 0.000 2.562 203 Y HA 0.463 4.873 4.550 -0.233 0.000 0.345 203 Y C -0.687 175.129 175.900 -0.140 0.000 1.045 203 Y CA -1.086 56.967 58.100 -0.077 0.000 1.028 203 Y CB 1.355 39.762 38.460 -0.088 0.000 1.297 203 Y HN 0.591 nan 8.280 nan 0.000 0.463 204 D N 2.415 122.873 120.400 0.097 0.000 2.264 204 D HA 0.346 4.847 4.640 -0.232 0.000 0.250 204 D C -0.340 175.960 176.300 0.001 0.000 1.113 204 D CA 0.061 54.080 54.000 0.031 0.000 0.871 204 D CB 1.559 42.400 40.800 0.069 0.000 1.167 204 D HN 0.398 nan 8.370 nan 0.000 0.447 205 I N 2.859 123.393 120.570 -0.060 0.000 2.325 205 I HA 0.059 4.090 4.170 -0.232 0.000 0.291 205 I C 1.415 177.553 176.117 0.034 0.000 1.019 205 I CA -0.369 60.891 61.300 -0.067 0.000 1.302 205 I CB 1.036 38.929 38.000 -0.178 0.000 1.401 205 I HN 0.009 nan 8.210 nan 0.000 0.485 206 K N 4.414 124.852 120.400 0.064 0.000 2.353 206 K HA 0.403 4.584 4.320 -0.232 0.000 0.195 206 K C 0.461 177.108 176.600 0.079 0.000 1.031 206 K CA -0.040 56.288 56.287 0.069 0.000 1.079 206 K CB 1.161 33.698 32.500 0.062 0.000 0.857 206 K HN 0.908 nan 8.250 nan 0.000 0.535 207 G N 1.182 110.050 108.800 0.112 0.000 2.324 207 G HA2 0.091 3.912 3.960 -0.232 0.000 0.293 207 G HA3 0.091 3.912 3.960 -0.232 0.000 0.293 207 G C -3.170 171.827 174.900 0.163 0.000 1.297 207 G CA -1.053 44.115 45.100 0.113 0.000 0.853 207 G HN -0.286 nan 8.290 nan 0.000 0.535 208 P HA 0.366 nan 4.420 nan 0.000 0.260 208 P C 0.692 177.979 177.300 -0.022 0.000 1.185 208 P CA 1.838 64.950 63.100 0.020 0.000 0.763 208 P CB 1.004 32.675 31.700 -0.049 0.000 0.776 209 A N 2.983 125.724 122.820 -0.132 0.000 2.816 209 A HA -0.270 3.911 4.320 -0.232 0.000 0.270 209 A C 0.184 177.834 177.584 0.110 0.000 1.413 209 A CA 1.124 53.075 52.037 -0.144 0.000 0.866 209 A CB -2.328 16.560 19.000 -0.188 0.000 1.032 209 A HN 0.577 nan 8.150 nan 0.000 0.642 210 K N 0.302 120.842 120.400 0.233 0.000 2.464 210 K HA 0.630 4.811 4.320 -0.232 0.000 0.252 210 K C -0.197 176.493 176.600 0.151 0.000 1.000 210 K CA -0.127 56.251 56.287 0.152 0.000 0.951 210 K CB 0.948 33.508 32.500 0.101 0.000 1.183 210 K HN 0.696 nan 8.250 nan 0.000 0.445 211 I N -0.745 119.883 120.570 0.097 0.000 2.689 211 I HA 0.563 4.594 4.170 -0.232 0.000 0.299 211 I C -0.651 175.529 176.117 0.106 0.000 1.059 211 I CA -0.779 60.541 61.300 0.034 0.000 1.055 211 I CB 2.067 39.957 38.000 -0.184 0.000 1.243 211 I HN 0.461 nan 8.210 nan 0.000 0.425 212 E N 2.170 122.464 120.200 0.157 0.000 2.460 212 E HA 0.373 4.584 4.350 -0.232 0.000 0.277 212 E C -1.058 175.644 176.600 0.169 0.000 1.010 212 E CA -1.116 55.380 56.400 0.161 0.000 0.838 212 E CB 1.171 30.929 29.700 0.097 0.000 1.448 212 E HN 0.705 nan 8.360 nan 0.000 0.462 213 N N 1.582 120.350 118.700 0.113 0.000 2.714 213 N HA -0.183 4.418 4.740 -0.232 0.000 0.253 213 N C -0.737 174.797 175.510 0.041 0.000 1.024 213 N CA 0.925 54.020 53.050 0.075 0.000 0.726 213 N CB -0.882 37.646 38.487 0.068 0.000 0.908 213 N HN 0.418 nan 8.380 nan 0.000 0.542 214 K N 1.143 121.550 120.400 0.012 0.000 2.448 214 K HA 0.142 4.323 4.320 -0.232 0.000 0.278 214 K C -0.041 176.553 176.600 -0.009 0.000 1.009 214 K CA 0.488 56.665 56.287 -0.184 0.000 0.995 214 K CB 0.559 32.940 32.500 -0.200 0.000 0.917 214 K HN 0.134 nan 8.250 nan 0.000 0.481 215 K N 1.858 122.275 120.400 0.029 0.000 2.579 215 K HA 0.223 4.404 4.320 -0.232 0.000 0.284 215 K C -1.475 175.104 176.600 -0.035 0.000 0.990 215 K CA -1.000 55.328 56.287 0.068 0.000 0.880 215 K CB 1.886 34.398 32.500 0.021 0.000 1.488 215 K HN 0.209 nan 8.250 nan 0.000 0.425 216 V N 1.892 121.617 119.914 -0.316 0.000 2.427 216 V HA 0.029 4.010 4.120 -0.232 0.000 0.268 216 V C 0.116 176.026 176.094 -0.307 0.000 1.046 216 V CA 0.218 62.133 62.300 -0.642 0.000 0.970 216 V CB 0.484 31.881 31.823 -0.709 0.000 1.001 216 V HN 0.820 nan 8.190 nan 0.000 0.476 217 W N 4.824 125.849 121.300 -0.458 0.000 2.640 217 W HA 0.468 4.986 4.660 -0.236 0.000 0.271 217 W C 0.957 177.240 176.519 -0.393 0.000 1.218 217 W CA 0.741 57.885 57.345 -0.335 0.000 1.382 217 W CB 0.371 29.676 29.460 -0.259 0.000 1.067 217 W HN 0.638 nan 8.180 nan 0.000 0.590 218 G N -0.483 108.052 108.800 -0.442 0.000 2.690 218 G HA2 0.402 4.223 3.960 -0.232 0.000 0.291 218 G HA3 0.402 4.223 3.960 -0.232 0.000 0.291 218 G C -2.089 172.455 174.900 -0.593 0.000 1.403 218 G CA -0.730 43.999 45.100 -0.618 0.000 0.864 218 G HN 0.020 nan 8.290 nan 0.000 0.480 219 H N 0.864 119.946 119.070 0.020 0.000 2.505 219 H HA 0.345 4.761 4.556 -0.233 0.000 0.338 219 H C -0.364 175.089 175.328 0.208 0.000 1.057 219 H CA -0.489 55.591 56.048 0.054 0.000 1.202 219 H CB 2.072 31.836 29.762 0.003 0.000 1.466 219 H HN 0.162 nan 8.280 nan 0.000 0.499 220 I N 5.334 126.058 120.570 0.257 0.000 2.325 220 I HA 0.171 4.202 4.170 -0.232 0.000 0.291 220 I C -2.021 174.198 176.117 0.171 0.000 1.019 220 I CA -2.408 59.047 61.300 0.258 0.000 1.302 220 I CB 0.748 38.873 38.000 0.208 0.000 1.401 220 I HN 0.233 nan 8.210 nan 0.000 0.485 221 P HA 0.340 nan 4.420 nan 0.000 0.269 221 P C 0.091 177.484 177.300 0.156 0.000 1.209 221 P CA 0.362 63.512 63.100 0.084 0.000 0.776 221 P CB 0.626 32.329 31.700 0.006 0.000 0.876 222 G N 0.960 109.825 108.800 0.109 0.000 2.650 222 G HA2 0.030 3.851 3.960 -0.232 0.000 0.686 222 G HA3 0.030 3.851 3.960 -0.232 0.000 0.686 222 G C 0.212 175.096 174.900 -0.027 0.000 1.205 222 G CA -0.109 45.095 45.100 0.174 0.000 0.781 222 G HN 0.634 nan 8.290 nan 0.000 0.648 223 T N -1.987 112.570 114.554 0.006 0.000 3.084 223 T HA 0.331 4.541 4.350 -0.232 0.000 0.270 223 T C 0.974 175.627 174.700 -0.079 0.000 1.008 223 T CA 0.834 62.895 62.100 -0.064 0.000 0.900 223 T CB -0.247 68.619 68.868 -0.003 0.000 1.084 223 T HN 1.392 nan 8.240 nan 0.000 0.538 224 H N 0.915 120.017 119.070 0.053 0.000 2.822 224 H HA 0.334 4.755 4.556 -0.224 0.000 0.373 224 H C -0.002 175.389 175.328 0.104 0.000 1.223 224 H CA -0.262 55.831 56.048 0.075 0.000 1.436 224 H CB 0.643 30.455 29.762 0.082 0.000 1.439 224 H HN 0.416 nan 8.280 nan 0.000 0.618 225 E N 0.469 120.800 120.200 0.219 0.000 2.344 225 E HA 0.362 4.573 4.350 -0.232 0.000 0.270 225 E C 0.232 177.049 176.600 0.362 0.000 1.021 225 E CA 0.468 56.975 56.400 0.177 0.000 0.887 225 E CB 0.097 29.913 29.700 0.193 0.000 0.997 225 E HN 0.914 nan 8.360 nan 0.000 0.429 226 G N 2.250 111.141 108.800 0.152 0.000 2.295 226 G HA2 0.331 4.152 3.960 -0.232 0.000 0.195 226 G HA3 0.331 4.152 3.960 -0.232 0.000 0.195 226 G C 0.158 175.134 174.900 0.127 0.000 1.269 226 G CA -0.408 44.828 45.100 0.226 0.000 1.170 226 G HN 1.332 nan 8.290 nan 0.000 0.511 227 G N -1.505 107.475 108.800 0.299 0.000 2.302 227 G HA2 0.580 4.401 3.960 -0.232 0.000 0.264 227 G HA3 0.580 4.401 3.960 -0.232 0.000 0.264 227 G C 0.191 175.235 174.900 0.240 0.000 1.335 227 G CA 1.052 46.283 45.100 0.217 0.000 0.982 227 G HN 2.459 nan 8.290 nan 0.000 0.473 228 A N 0.084 123.010 122.820 0.177 0.000 2.524 228 A HA 0.515 4.696 4.320 -0.232 0.000 0.250 228 A C 0.627 178.294 177.584 0.139 0.000 1.078 228 A CA 1.526 53.661 52.037 0.164 0.000 0.761 228 A CB 0.263 19.336 19.000 0.122 0.000 1.012 228 A HN 0.774 nan 8.150 nan 0.000 0.500 229 D N 1.958 122.452 120.400 0.157 0.000 3.305 229 D HA 0.373 4.874 4.640 -0.232 0.000 0.221 229 D C 1.104 177.472 176.300 0.112 0.000 1.187 229 D CA 0.791 54.872 54.000 0.136 0.000 1.276 229 D CB 0.156 41.060 40.800 0.173 0.000 0.924 229 D HN 0.637 nan 8.370 nan 0.000 0.189 230 G N 0.177 109.051 108.800 0.122 0.000 2.539 230 G HA2 0.534 4.355 3.960 -0.232 0.000 0.258 230 G HA3 0.534 4.355 3.960 -0.232 0.000 0.258 230 G C 0.053 175.010 174.900 0.095 0.000 1.202 230 G CA -0.071 45.094 45.100 0.109 0.000 0.851 230 G HN 0.480 nan 8.290 nan 0.000 0.556 231 M N -0.313 119.328 119.600 0.069 0.000 2.644 231 M HA 0.737 5.078 4.480 -0.232 0.000 0.273 231 M C -2.139 174.172 176.300 0.018 0.000 1.253 231 M CA -1.023 54.287 55.300 0.017 0.000 0.852 231 M CB 2.898 35.451 32.600 -0.078 0.000 1.708 231 M HN 0.339 nan 8.290 nan 0.000 0.471 232 D N 0.415 120.801 120.400 -0.024 0.000 2.663 232 D HA 0.508 5.008 4.640 -0.232 0.000 0.233 232 D C -1.974 174.318 176.300 -0.013 0.000 1.240 232 D CA -0.191 53.834 54.000 0.041 0.000 0.774 232 D CB 2.255 43.203 40.800 0.246 0.000 1.443 232 D HN 0.513 nan 8.370 nan 0.000 0.441 233 F N 1.377 121.409 119.950 0.136 0.000 2.379 233 F HA 0.236 4.628 4.527 -0.226 0.000 0.332 233 F C 1.170 176.993 175.800 0.038 0.000 1.096 233 F CA -0.436 57.626 58.000 0.104 0.000 1.105 233 F CB 0.899 39.929 39.000 0.049 0.000 1.189 233 F HN 0.152 nan 8.300 nan 0.000 0.515 234 D N 0.115 120.695 120.400 0.301 0.000 2.478 234 D HA 0.117 4.617 4.640 -0.232 0.000 0.263 234 D C 0.692 177.030 176.300 0.063 0.000 1.153 234 D CA -0.522 53.510 54.000 0.054 0.000 1.038 234 D CB 0.133 41.213 40.800 0.468 0.000 1.120 234 D HN 0.719 nan 8.370 nan 0.000 0.564 235 E N -1.047 119.148 120.200 -0.009 0.000 2.333 235 E HA -0.181 4.030 4.350 -0.232 0.000 0.198 235 E C 0.011 176.648 176.600 0.062 0.000 1.007 235 E CA 0.882 57.290 56.400 0.013 0.000 0.845 235 E CB -0.255 29.437 29.700 -0.013 0.000 0.766 235 E HN 0.280 nan 8.360 nan 0.000 0.507 236 D N 0.659 121.129 120.400 0.118 0.000 2.342 236 D HA 0.060 4.561 4.640 -0.232 0.000 0.221 236 D C -0.281 176.106 176.300 0.144 0.000 1.101 236 D CA -0.035 54.036 54.000 0.119 0.000 0.837 236 D CB 0.153 41.032 40.800 0.132 0.000 0.938 236 D HN 0.093 nan 8.370 nan 0.000 0.508 237 N N 0.487 119.278 118.700 0.152 0.000 2.776 237 N HA -0.196 4.405 4.740 -0.232 0.000 0.250 237 N C -0.750 175.020 175.510 0.435 0.000 1.112 237 N CA 0.392 53.524 53.050 0.136 0.000 0.733 237 N CB -2.042 36.406 38.487 -0.066 0.000 1.097 237 N HN 0.400 nan 8.380 nan 0.000 0.558 238 N N 0.463 119.440 118.700 0.462 0.000 2.529 238 N HA 0.378 4.979 4.740 -0.232 0.000 0.278 238 N C -0.123 175.689 175.510 0.505 0.000 1.146 238 N CA -0.465 52.870 53.050 0.475 0.000 0.980 238 N CB 0.995 39.753 38.487 0.452 0.000 1.124 238 N HN 0.122 nan 8.380 nan 0.000 0.458 239 L N 3.353 124.824 121.223 0.412 0.000 2.265 239 L HA 0.418 4.619 4.340 -0.232 0.000 0.289 239 L C -1.479 175.492 176.870 0.168 0.000 1.033 239 L CA -0.462 54.425 54.840 0.078 0.000 0.814 239 L CB 0.587 42.606 42.059 -0.067 0.000 1.203 239 L HN 0.407 nan 8.230 nan 0.000 0.423 240 L N 6.193 127.447 121.223 0.052 0.000 2.275 240 L HA 0.575 4.775 4.340 -0.232 0.000 0.288 240 L C -0.554 176.356 176.870 0.067 0.000 1.046 240 L CA -0.110 54.749 54.840 0.031 0.000 0.805 240 L CB 1.674 43.679 42.059 -0.089 0.000 1.193 240 L HN 0.312 nan 8.230 nan 0.000 0.426 241 V N 2.597 122.593 119.914 0.136 0.000 2.483 241 V HA 0.654 4.635 4.120 -0.232 0.000 0.297 241 V C 0.187 176.372 176.094 0.152 0.000 1.027 241 V CA -1.074 61.321 62.300 0.157 0.000 0.855 241 V CB 1.674 33.654 31.823 0.261 0.000 0.995 241 V HN 0.827 nan 8.190 nan 0.000 0.424 242 A N 3.580 126.487 122.820 0.146 0.000 2.451 242 A HA 0.292 4.472 4.320 -0.232 0.000 0.266 242 A C 0.388 178.087 177.584 0.192 0.000 1.119 242 A CA 0.039 52.171 52.037 0.159 0.000 0.786 242 A CB -0.369 18.733 19.000 0.170 0.000 1.061 242 A HN 0.943 nan 8.150 nan 0.000 0.503 243 N N 2.916 121.725 118.700 0.181 0.000 2.801 243 N HA 0.142 4.743 4.740 -0.232 0.000 0.235 243 N C -0.618 175.038 175.510 0.243 0.000 1.069 243 N CA -0.554 52.635 53.050 0.232 0.000 0.946 243 N CB 0.185 38.788 38.487 0.195 0.000 1.212 243 N HN 0.765 nan 8.380 nan 0.000 0.509 244 W N 3.751 125.111 121.300 0.099 0.000 2.443 244 W HA 0.104 4.799 4.660 0.059 0.000 0.335 244 W C 1.308 177.879 176.519 0.086 0.000 1.382 244 W CA 1.764 59.150 57.345 0.068 0.000 1.305 244 W CB 0.229 29.727 29.460 0.063 0.000 1.283 244 W HN 0.739 nan 8.180 nan 0.000 0.567 245 G N 2.346 111.031 108.800 -0.193 0.000 2.213 245 G HA2 -0.375 3.446 3.960 -0.232 0.000 0.236 245 G HA3 -0.375 3.446 3.960 -0.232 0.000 0.236 245 G C 1.016 175.576 174.900 -0.567 0.000 0.991 245 G CA 0.525 45.480 45.100 -0.241 0.000 0.629 245 G HN 1.075 nan 8.290 nan 0.000 0.517 246 S N -0.717 114.634 115.700 -0.580 0.000 2.511 246 S HA 0.465 4.796 4.470 -0.232 0.000 0.214 246 S C 1.531 176.045 174.600 -0.142 0.000 0.997 246 S CA 1.280 59.182 58.200 -0.497 0.000 0.908 246 S CB 0.108 63.121 63.200 -0.312 0.000 0.803 246 S HN 1.516 nan 8.310 nan 0.000 0.504 247 S N 0.248 115.807 115.700 -0.235 0.000 3.228 247 S HA -0.151 4.180 4.470 -0.232 0.000 0.282 247 S C -0.373 173.902 174.600 -0.543 0.000 1.286 247 S CA 1.269 59.240 58.200 -0.383 0.000 1.066 247 S CB -1.817 61.146 63.200 -0.396 0.000 1.277 247 S HN 0.929 nan 8.310 nan 0.000 0.661 248 H N -1.095 117.815 119.070 -0.266 0.000 2.928 248 H HA 0.732 5.150 4.556 -0.229 0.000 0.371 248 H C -0.233 175.020 175.328 -0.126 0.000 1.186 248 H CA -0.596 55.321 56.048 -0.217 0.000 1.134 248 H CB 0.863 30.526 29.762 -0.165 0.000 1.824 248 H HN 0.195 nan 8.280 nan 0.000 0.554 249 I N 2.319 122.899 120.570 0.018 0.000 2.362 249 I HA 0.184 4.215 4.170 -0.232 0.000 0.289 249 I C -0.368 175.760 176.117 0.018 0.000 0.994 249 I CA -0.775 60.543 61.300 0.030 0.000 1.158 249 I CB 1.173 39.177 38.000 0.006 0.000 1.315 249 I HN 0.416 nan 8.210 nan 0.000 0.451 250 E N 5.877 126.100 120.200 0.039 0.000 2.313 250 E HA 0.386 4.597 4.350 -0.232 0.000 0.272 250 E C -0.762 175.797 176.600 -0.068 0.000 1.038 250 E CA -0.523 55.841 56.400 -0.060 0.000 0.863 250 E CB 2.253 31.919 29.700 -0.058 0.000 1.060 250 E HN 0.186 nan 8.360 nan 0.000 0.402 251 V N 3.530 123.332 119.914 -0.186 0.000 2.376 251 V HA 0.304 4.285 4.120 -0.232 0.000 0.287 251 V C -0.702 175.315 176.094 -0.128 0.000 1.015 251 V CA -0.661 61.610 62.300 -0.049 0.000 0.834 251 V CB 0.160 32.013 31.823 0.049 0.000 1.001 251 V HN 0.440 nan 8.190 nan 0.000 0.428 252 F N 2.337 122.368 119.950 0.135 0.000 2.421 252 F HA 0.730 5.115 4.527 -0.237 0.000 0.337 252 F C 1.198 177.124 175.800 0.210 0.000 1.105 252 F CA -0.206 57.876 58.000 0.137 0.000 1.049 252 F CB 1.471 40.580 39.000 0.182 0.000 1.139 252 F HN 0.574 nan 8.300 nan 0.000 0.479 253 G N 2.176 111.155 108.800 0.299 0.000 2.616 253 G HA2 0.272 4.093 3.960 -0.232 0.000 0.268 253 G HA3 0.272 4.093 3.960 -0.232 0.000 0.268 253 G C -1.967 173.149 174.900 0.359 0.000 1.213 253 G CA -1.191 44.072 45.100 0.271 0.000 0.926 253 G HN 0.446 nan 8.290 nan 0.000 0.523 254 P HA -0.053 nan 4.420 nan 0.000 0.218 254 P C 0.809 178.350 177.300 0.402 0.000 1.146 254 P CA 1.109 64.421 63.100 0.353 0.000 0.813 254 P CB 0.280 32.117 31.700 0.228 0.000 0.778 255 D N -1.708 118.834 120.400 0.236 0.000 2.340 255 D HA 0.154 4.655 4.640 -0.232 0.000 0.217 255 D C 1.469 177.613 176.300 -0.259 0.000 1.081 255 D CA 0.725 54.793 54.000 0.114 0.000 0.842 255 D CB 0.141 40.969 40.800 0.047 0.000 0.934 255 D HN 0.062 nan 8.370 nan 0.000 0.511 256 G N 0.948 109.439 108.800 -0.515 0.000 2.566 256 G HA2 -0.102 3.719 3.960 -0.232 0.000 0.280 256 G HA3 -0.102 3.719 3.960 -0.232 0.000 0.280 256 G C 0.783 175.307 174.900 -0.627 0.000 1.225 256 G CA 0.173 44.369 45.100 -1.506 0.000 0.966 256 G HN 0.891 nan 8.290 nan 0.000 0.560 257 G N -2.030 106.379 108.800 -0.652 0.000 2.650 257 G HA2 0.038 3.859 3.960 -0.232 0.000 0.264 257 G HA3 0.038 3.859 3.960 -0.232 0.000 0.264 257 G C 0.145 175.073 174.900 0.046 0.000 1.263 257 G CA 1.142 46.110 45.100 -0.220 0.000 0.960 257 G HN 1.589 nan 8.290 nan 0.000 0.548 258 Q N 1.658 121.490 119.800 0.053 0.000 2.214 258 Q HA 0.546 4.747 4.340 -0.232 0.000 0.251 258 Q C -2.361 173.558 176.000 -0.137 0.000 0.936 258 Q CA -1.642 54.187 55.803 0.044 0.000 0.894 258 Q CB 1.181 29.911 28.738 -0.013 0.000 1.252 258 Q HN 0.335 nan 8.270 nan 0.000 0.448 259 P HA 0.004 nan 4.420 nan 0.000 0.267 259 P C 0.413 177.529 177.300 -0.307 0.000 1.200 259 P CA 0.047 62.696 63.100 -0.752 0.000 0.772 259 P CB 0.725 31.982 31.700 -0.737 0.000 0.855 260 K N 1.505 121.780 120.400 -0.208 0.000 2.361 260 K HA 0.212 4.393 4.320 -0.232 0.000 0.196 260 K C 0.781 177.360 176.600 -0.035 0.000 1.039 260 K CA 0.783 57.031 56.287 -0.066 0.000 1.001 260 K CB 0.159 32.669 32.500 0.016 0.000 0.795 260 K HN 0.519 nan 8.250 nan 0.000 0.495 261 M N -0.206 119.362 119.600 -0.054 0.000 2.603 261 M HA 0.289 4.630 4.480 -0.232 0.000 0.275 261 M C -1.804 174.474 176.300 -0.036 0.000 1.226 261 M CA -0.564 54.739 55.300 0.007 0.000 0.870 261 M CB 1.964 34.645 32.600 0.135 0.000 1.716 261 M HN -0.215 nan 8.290 nan 0.000 0.482 262 R N 2.391 122.891 120.500 -0.001 0.000 2.750 262 R HA 0.734 4.934 4.340 -0.232 0.000 0.281 262 R C -1.450 174.901 176.300 0.084 0.000 0.972 262 R CA -0.812 55.292 56.100 0.006 0.000 0.912 262 R CB 2.275 32.541 30.300 -0.057 0.000 1.187 262 R HN 0.636 nan 8.270 nan 0.000 0.464 263 I N 2.359 122.966 120.570 0.062 0.000 2.382 263 I HA 0.304 4.335 4.170 -0.232 0.000 0.285 263 I C -0.029 175.989 176.117 -0.166 0.000 1.007 263 I CA -0.938 60.345 61.300 -0.028 0.000 1.142 263 I CB 1.485 39.416 38.000 -0.116 0.000 1.289 263 I HN 0.260 nan 8.210 nan 0.000 0.453 264 R N 5.355 125.699 120.500 -0.260 0.000 2.389 264 R HA 0.351 4.552 4.340 -0.232 0.000 0.295 264 R C -1.214 174.618 176.300 -0.780 0.000 1.075 264 R CA 0.092 55.802 56.100 -0.650 0.000 1.005 264 R CB 0.301 30.314 30.300 -0.479 0.000 0.987 264 R HN 0.653 nan 8.270 nan 0.000 0.452 265 C N 6.614 125.253 119.300 -1.101 0.000 2.397 265 C HA 0.508 4.829 4.460 -0.232 0.000 0.343 265 C C -1.451 172.560 174.990 -1.633 0.000 1.188 265 C CA -1.244 56.709 59.018 -1.776 0.000 1.992 265 C CB 2.130 28.670 27.740 -1.999 0.000 2.358 265 C HN 0.767 nan 8.230 nan 0.000 0.518 266 P HA 0.153 nan 4.420 nan 0.000 0.253 266 P C -0.779 176.023 177.300 -0.831 0.000 1.508 266 P CA 0.496 62.933 63.100 -1.106 0.000 0.883 266 P CB -0.341 30.802 31.700 -0.929 0.000 1.519 267 F N -3.447 116.095 119.950 -0.680 0.000 2.693 267 F HA 0.477 4.856 4.527 -0.246 0.000 0.309 267 F C 0.861 176.392 175.800 -0.448 0.000 1.129 267 F CA -1.253 56.458 58.000 -0.481 0.000 0.948 267 F CB 0.539 39.264 39.000 -0.458 0.000 1.315 267 F HN -0.384 nan 8.300 nan 0.000 0.447 268 E N 0.050 120.160 120.200 -0.149 0.000 2.299 268 E HA 0.044 4.255 4.350 -0.232 0.000 0.193 268 E C -0.235 176.154 176.600 -0.353 0.000 0.998 268 E CA 0.702 56.941 56.400 -0.267 0.000 0.851 268 E CB 0.119 29.658 29.700 -0.267 0.000 0.795 268 E HN 0.490 nan 8.360 nan 0.000 0.492 269 K N 1.961 122.148 120.400 -0.355 0.000 2.724 269 K HA 0.206 4.387 4.320 -0.232 0.000 0.198 269 K C -2.605 173.753 176.600 -0.404 0.000 1.099 269 K CA -1.629 54.208 56.287 -0.749 0.000 1.025 269 K CB 1.125 32.838 32.500 -1.311 0.000 1.509 269 K HN -0.012 nan 8.250 nan 0.000 0.564 270 P HA -0.041 nan 4.420 nan 0.000 0.271 270 P C 0.235 177.578 177.300 0.071 0.000 1.220 270 P CA 0.212 63.368 63.100 0.094 0.000 0.768 270 P CB 1.679 33.517 31.700 0.230 0.000 0.848 271 S N 1.869 117.572 115.700 0.005 0.000 2.545 271 S HA 0.155 4.486 4.470 -0.232 0.000 0.232 271 S C 0.748 175.412 174.600 0.106 0.000 1.070 271 S CA 0.114 58.330 58.200 0.028 0.000 0.923 271 S CB 0.002 62.980 63.200 -0.370 0.000 0.806 271 S HN 0.480 nan 8.310 nan 0.000 0.506 272 N N -0.022 118.755 118.700 0.128 0.000 3.116 272 N HA 0.609 5.210 4.740 -0.232 0.000 0.244 272 N C -2.253 173.387 175.510 0.216 0.000 1.485 272 N CA -0.409 52.741 53.050 0.167 0.000 0.884 272 N CB 1.808 40.390 38.487 0.158 0.000 1.415 272 N HN 0.353 nan 8.380 nan 0.000 0.524 273 L N -1.195 120.174 121.223 0.243 0.000 2.568 273 L HA 0.759 4.960 4.340 -0.232 0.000 0.257 273 L C -1.231 175.870 176.870 0.384 0.000 1.024 273 L CA -0.617 54.390 54.840 0.277 0.000 0.854 273 L CB 1.859 44.024 42.059 0.177 0.000 1.460 273 L HN 0.689 nan 8.230 nan 0.000 0.409 274 H N -0.524 118.697 119.070 0.252 0.000 3.123 274 H HA 0.674 5.089 4.556 -0.234 0.000 0.346 274 H C -1.807 173.749 175.328 0.380 0.000 1.138 274 H CA -0.402 55.865 56.048 0.365 0.000 1.273 274 H CB 1.287 31.315 29.762 0.443 0.000 1.926 274 H HN 0.577 nan 8.280 nan 0.000 0.524 275 F N 2.431 122.443 119.950 0.104 0.000 2.389 275 F HA 0.266 4.659 4.527 -0.224 0.000 0.337 275 F C 0.788 176.711 175.800 0.206 0.000 1.112 275 F CA -0.192 57.895 58.000 0.144 0.000 1.192 275 F CB 0.820 39.837 39.000 0.029 0.000 1.185 275 F HN 0.326 nan 8.300 nan 0.000 0.552 276 K N 4.312 124.881 120.400 0.282 0.000 2.276 276 K HA 0.306 4.486 4.320 -0.232 0.000 0.283 276 K C -2.584 173.908 176.600 -0.180 0.000 1.044 276 K CA -1.762 54.325 56.287 -0.334 0.000 0.944 276 K CB 0.735 33.132 32.500 -0.172 0.000 1.012 276 K HN 0.171 nan 8.250 nan 0.000 0.472 277 P HA -0.119 nan 4.420 nan 0.000 0.261 277 P C -0.932 176.325 177.300 -0.073 0.000 1.173 277 P CA 0.658 63.691 63.100 -0.111 0.000 0.760 277 P CB 0.449 32.083 31.700 -0.111 0.000 0.783 278 Q N -1.437 118.345 119.800 -0.030 0.000 2.480 278 Q HA -0.188 4.013 4.340 -0.232 0.000 0.265 278 Q C 0.296 176.297 176.000 0.001 0.000 1.072 278 Q CA 1.820 57.612 55.803 -0.018 0.000 1.018 278 Q CB -2.744 25.980 28.738 -0.024 0.000 1.433 278 Q HN 0.744 nan 8.270 nan 0.000 0.513 279 T N -4.525 110.050 114.554 0.034 0.000 2.812 279 T HA 0.618 4.829 4.350 -0.232 0.000 0.294 279 T C 0.471 175.266 174.700 0.159 0.000 1.159 279 T CA -0.891 61.248 62.100 0.064 0.000 1.008 279 T CB 1.682 70.576 68.868 0.043 0.000 1.289 279 T HN 0.043 nan 8.240 nan 0.000 0.514 280 K N 0.400 120.884 120.400 0.140 0.000 2.387 280 K HA 0.208 4.388 4.320 -0.232 0.000 0.198 280 K C -0.036 176.632 176.600 0.113 0.000 1.022 280 K CA -0.152 56.269 56.287 0.223 0.000 1.128 280 K CB 0.306 32.876 32.500 0.115 0.000 0.853 280 K HN 0.559 nan 8.250 nan 0.000 0.523 281 T N 2.210 116.787 114.554 0.038 0.000 2.794 281 T HA 0.289 4.500 4.350 -0.232 0.000 0.296 281 T C 0.193 174.736 174.700 -0.262 0.000 0.949 281 T CA -0.009 61.996 62.100 -0.158 0.000 1.101 281 T CB 0.810 69.637 68.868 -0.069 0.000 0.905 281 T HN 0.053 nan 8.240 nan 0.000 0.516 282 I N 3.616 123.777 120.570 -0.682 0.000 2.378 282 I HA 0.388 4.419 4.170 -0.232 0.000 0.291 282 I C -0.619 175.239 176.117 -0.433 0.000 0.992 282 I CA -0.806 60.068 61.300 -0.711 0.000 1.154 282 I CB 1.184 38.452 38.000 -1.220 0.000 1.315 282 I HN 0.476 nan 8.210 nan 0.000 0.448 283 F N 5.625 125.535 119.950 -0.066 0.000 2.404 283 F HA 0.485 4.869 4.527 -0.237 0.000 0.339 283 F C 0.149 176.088 175.800 0.233 0.000 1.105 283 F CA -0.553 57.506 58.000 0.099 0.000 1.087 283 F CB 1.561 40.587 39.000 0.043 0.000 1.143 283 F HN 0.005 nan 8.300 nan 0.000 0.491 284 V N 1.999 122.183 119.914 0.449 0.000 2.588 284 V HA 0.474 4.454 4.120 -0.232 0.000 0.304 284 V C -0.280 176.047 176.094 0.388 0.000 1.042 284 V CA -0.969 61.594 62.300 0.439 0.000 0.877 284 V CB 1.970 34.132 31.823 0.564 0.000 0.996 284 V HN 0.831 nan 8.190 nan 0.000 0.425 285 T N 1.557 116.273 114.554 0.269 0.000 2.907 285 T HA 0.863 5.074 4.350 -0.232 0.000 0.284 285 T C -0.615 174.088 174.700 0.006 0.000 1.004 285 T CA -0.697 61.508 62.100 0.176 0.000 1.063 285 T CB 1.872 70.843 68.868 0.173 0.000 0.992 285 T HN 0.884 nan 8.240 nan 0.000 0.483 286 E N -0.185 119.968 120.200 -0.078 0.000 2.390 286 E HA 0.361 4.572 4.350 -0.232 0.000 0.277 286 E C -0.752 175.852 176.600 0.007 0.000 0.939 286 E CA -1.045 55.198 56.400 -0.261 0.000 0.769 286 E CB 0.755 29.918 29.700 -0.895 0.000 1.251 286 E HN 0.734 nan 8.360 nan 0.000 0.450 287 H N 0.139 119.187 119.070 -0.037 0.000 2.551 287 H HA 0.140 4.531 4.556 -0.276 0.000 0.271 287 H C 0.999 176.313 175.328 -0.023 0.000 0.984 287 H CA 0.275 56.355 56.048 0.054 0.000 1.164 287 H CB 0.784 30.733 29.762 0.311 0.000 1.437 287 H HN 0.731 nan 8.280 nan 0.000 0.550 288 E N 1.643 121.839 120.200 -0.007 0.000 2.046 288 E HA -0.121 4.090 4.350 -0.232 0.000 0.190 288 E C 0.746 177.370 176.600 0.040 0.000 0.982 288 E CA 1.151 57.541 56.400 -0.018 0.000 0.800 288 E CB 0.245 29.920 29.700 -0.041 0.000 0.756 288 E HN 0.502 nan 8.360 nan 0.000 0.449 289 N N 0.208 118.942 118.700 0.058 0.000 2.184 289 N HA 0.102 4.703 4.740 -0.232 0.000 0.206 289 N C -0.855 174.696 175.510 0.068 0.000 1.151 289 N CA -0.039 53.060 53.050 0.082 0.000 0.878 289 N CB 0.735 39.311 38.487 0.148 0.000 1.014 289 N HN 0.040 nan 8.380 nan 0.000 0.512 290 N N 0.620 119.371 118.700 0.085 0.000 2.696 290 N HA -0.184 4.417 4.740 -0.232 0.000 0.256 290 N C -1.073 174.476 175.510 0.066 0.000 1.031 290 N CA 0.960 54.067 53.050 0.095 0.000 0.730 290 N CB -0.980 37.542 38.487 0.058 0.000 0.894 290 N HN 0.434 nan 8.380 nan 0.000 0.544 291 A N -1.010 121.853 122.820 0.072 0.000 2.552 291 A HA 0.851 5.032 4.320 -0.232 0.000 0.288 291 A C -0.541 177.095 177.584 0.086 0.000 1.193 291 A CA -0.516 51.533 52.037 0.020 0.000 0.713 291 A CB 1.861 20.804 19.000 -0.095 0.000 1.305 291 A HN 0.046 nan 8.150 nan 0.000 0.424 292 V N -0.442 119.492 119.914 0.033 0.000 2.604 292 V HA 0.639 4.619 4.120 -0.232 0.000 0.305 292 V C -1.129 175.046 176.094 0.135 0.000 1.043 292 V CA -0.294 62.139 62.300 0.221 0.000 0.888 292 V CB 1.281 33.286 31.823 0.304 0.000 0.995 292 V HN 0.893 nan 8.190 nan 0.000 0.429 293 W N 2.504 123.926 121.300 0.203 0.000 3.055 293 W HA 0.830 5.337 4.660 -0.255 0.000 0.340 293 W C -0.333 176.232 176.519 0.077 0.000 1.180 293 W CA -0.971 56.511 57.345 0.228 0.000 1.077 293 W CB 1.396 31.151 29.460 0.491 0.000 1.479 293 W HN 0.550 nan 8.180 nan 0.000 0.593 294 K N 0.514 121.040 120.400 0.210 0.000 2.532 294 K HA 0.819 5.000 4.320 -0.232 0.000 0.265 294 K C -1.480 175.004 176.600 -0.192 0.000 0.948 294 K CA -0.757 55.353 56.287 -0.296 0.000 0.842 294 K CB 2.631 34.580 32.500 -0.918 0.000 1.392 294 K HN 0.509 nan 8.250 nan 0.000 0.436 295 F N -1.438 118.189 119.950 -0.539 0.000 2.711 295 F HA 0.532 4.920 4.527 -0.232 0.000 0.313 295 F C -1.458 174.156 175.800 -0.310 0.000 1.141 295 F CA -1.069 56.605 58.000 -0.544 0.000 0.941 295 F CB 1.458 39.794 39.000 -1.106 0.000 1.349 295 F HN 0.335 nan 8.300 nan 0.000 0.464 296 E N 2.278 122.404 120.200 -0.123 0.000 2.146 296 E HA 0.074 4.285 4.350 -0.232 0.000 0.282 296 E C -1.157 175.508 176.600 0.109 0.000 0.989 296 E CA -0.280 56.062 56.400 -0.098 0.000 0.799 296 E CB 1.668 31.365 29.700 -0.005 0.000 1.088 296 E HN 0.813 nan 8.360 nan 0.000 0.397 297 W N 3.096 124.272 121.300 -0.206 0.000 2.225 297 W HA 0.056 4.582 4.660 -0.224 0.000 0.377 297 W C 0.714 177.281 176.519 0.079 0.000 1.418 297 W CA -0.446 56.905 57.345 0.009 0.000 1.562 297 W CB 0.869 30.333 29.460 0.005 0.000 1.297 297 W HN 0.488 nan 8.180 nan 0.000 0.686 298 Q N 0.572 119.772 119.800 -1.001 0.000 2.435 298 Q HA -0.059 4.142 4.340 -0.232 0.000 0.207 298 Q C 0.120 175.824 176.000 -0.493 0.000 0.956 298 Q CA 0.953 56.283 55.803 -0.789 0.000 0.917 298 Q CB 0.217 28.340 28.738 -1.026 0.000 0.997 298 Q HN 0.324 nan 8.270 nan 0.000 0.497 299 R N -1.284 118.970 120.500 -0.412 0.000 2.741 299 R HA 0.331 4.532 4.340 -0.232 0.000 0.274 299 R C -1.240 175.152 176.300 0.154 0.000 1.029 299 R CA -0.994 55.056 56.100 -0.083 0.000 0.880 299 R CB 0.437 30.687 30.300 -0.083 0.000 1.264 299 R HN -0.231 nan 8.270 nan 0.000 0.465 300 N N -0.502 118.241 118.700 0.073 0.000 2.371 300 N HA 0.222 4.822 4.740 -0.232 0.000 0.243 300 N C 0.009 175.373 175.510 -0.244 0.000 1.287 300 N CA 0.734 53.802 53.050 0.030 0.000 0.911 300 N CB 0.507 38.983 38.487 -0.018 0.000 1.142 300 N HN 0.687 nan 8.380 nan 0.000 0.451 301 G N -0.415 107.957 108.800 -0.714 0.000 2.528 301 G HA2 0.298 4.119 3.960 -0.232 0.000 0.289 301 G HA3 0.298 4.119 3.960 -0.232 0.000 0.289 301 G C -0.154 174.433 174.900 -0.523 0.000 1.192 301 G CA -0.269 43.914 45.100 -1.529 0.000 0.921 301 G HN 0.428 nan 8.290 nan 0.000 0.512 302 K N 0.383 120.584 120.400 -0.331 0.000 2.350 302 K HA 0.165 4.346 4.320 -0.232 0.000 0.279 302 K C 0.541 177.152 176.600 0.017 0.000 1.027 302 K CA -0.004 56.258 56.287 -0.041 0.000 0.969 302 K CB 0.410 32.972 32.500 0.104 0.000 0.954 302 K HN 0.346 nan 8.250 nan 0.000 0.474 303 K N 3.437 123.885 120.400 0.079 0.000 2.448 303 K HA -0.013 4.168 4.320 -0.232 0.000 0.278 303 K C 0.187 176.925 176.600 0.230 0.000 1.009 303 K CA -0.069 56.274 56.287 0.093 0.000 0.995 303 K CB 0.477 32.985 32.500 0.013 0.000 0.917 303 K HN 0.538 nan 8.250 nan 0.000 0.481 304 Q N 1.444 121.369 119.800 0.207 0.000 2.317 304 Q HA -0.034 4.167 4.340 -0.232 0.000 0.229 304 Q C 0.884 177.066 176.000 0.302 0.000 0.984 304 Q CA 0.037 56.037 55.803 0.329 0.000 0.911 304 Q CB 0.304 29.247 28.738 0.341 0.000 1.217 304 Q HN 0.610 nan 8.270 nan 0.000 0.501 305 Y N 1.619 122.078 120.300 0.265 0.000 2.151 305 Y HA -0.290 4.120 4.550 -0.233 0.000 0.284 305 Y C 2.254 178.110 175.900 -0.074 0.000 1.166 305 Y CA 2.107 60.255 58.100 0.080 0.000 1.163 305 Y CB -0.515 37.986 38.460 0.067 0.000 0.974 305 Y HN 0.758 nan 8.280 nan 0.000 0.511 306 C N -0.058 119.167 119.300 -0.124 0.000 2.422 306 C HA -0.062 4.259 4.460 -0.232 0.000 0.286 306 C C 1.893 176.773 174.990 -0.184 0.000 1.412 306 C CA 0.961 59.838 59.018 -0.235 0.000 1.786 306 C CB -1.433 26.308 27.740 0.002 0.000 1.835 306 C HN 0.640 nan 8.230 nan 0.000 0.533 307 E N 1.350 121.476 120.200 -0.124 0.000 2.472 307 E HA 0.053 4.264 4.350 -0.232 0.000 0.196 307 E C 0.950 177.432 176.600 -0.197 0.000 1.033 307 E CA 0.442 56.774 56.400 -0.112 0.000 0.886 307 E CB 0.253 29.926 29.700 -0.046 0.000 0.944 307 E HN 0.851 nan 8.360 nan 0.000 0.492 308 T N -0.883 113.484 114.554 -0.311 0.000 2.828 308 T HA 0.308 4.519 4.350 -0.232 0.000 0.290 308 T C 0.361 174.868 174.700 -0.321 0.000 1.019 308 T CA -0.620 61.249 62.100 -0.385 0.000 1.031 308 T CB 0.949 69.471 68.868 -0.576 0.000 1.001 308 T HN -0.051 nan 8.240 nan 0.000 0.531 309 L N 2.306 123.352 121.223 -0.296 0.000 2.315 309 L HA 0.307 4.508 4.340 -0.232 0.000 0.283 309 L C 1.907 178.597 176.870 -0.301 0.000 1.089 309 L CA -0.507 54.176 54.840 -0.261 0.000 0.833 309 L CB 0.689 42.585 42.059 -0.272 0.000 1.170 309 L HN 0.877 nan 8.230 nan 0.000 0.442 310 K N 2.884 123.066 120.400 -0.363 0.000 2.148 310 K HA -0.084 4.097 4.320 -0.232 0.000 0.204 310 K C 0.925 177.104 176.600 -0.700 0.000 1.050 310 K CA 1.560 57.496 56.287 -0.585 0.000 0.942 310 K CB 0.158 32.165 32.500 -0.822 0.000 0.724 310 K HN 0.498 nan 8.250 nan 0.000 0.446 311 F N 0.232 120.107 119.950 -0.126 0.000 2.653 311 F HA 0.326 4.715 4.527 -0.231 0.000 0.304 311 F C 0.906 176.569 175.800 -0.229 0.000 1.092 311 F CA 0.145 58.083 58.000 -0.103 0.000 1.279 311 F CB 0.802 39.833 39.000 0.052 0.000 1.044 311 F HN 0.175 nan 8.300 nan 0.000 0.564 312 G N 1.134 109.819 108.800 -0.193 0.000 2.725 312 G HA2 -0.247 3.573 3.960 -0.232 0.000 0.220 312 G HA3 -0.247 3.573 3.960 -0.232 0.000 0.220 312 G C -0.463 174.192 174.900 -0.408 0.000 1.357 312 G CA -0.923 44.042 45.100 -0.224 0.000 0.866 312 G HN 0.112 nan 8.290 nan 0.000 0.548 313 I N 1.268 121.673 120.570 -0.275 0.000 2.379 313 I HA 0.302 4.333 4.170 -0.232 0.000 0.290 313 I C 0.878 176.872 176.117 -0.204 0.000 1.063 313 I CA -0.416 60.726 61.300 -0.265 0.000 1.351 313 I CB 0.061 37.992 38.000 -0.115 0.000 1.410 313 I HN 0.316 nan 8.210 nan 0.000 0.505 314 F N 0.000 119.962 119.950 0.020 0.000 2.286 314 F HA 0.000 4.388 4.527 -0.231 0.000 0.279 314 F CA 0.000 58.007 58.000 0.011 0.000 1.383 314 F CB 0.000 39.001 39.000 0.002 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574