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 1nve_1_D DATA FIRST_RESID 3 DATA SEQUENCE NPTKISILGR ESIIADFGLW RNYVAKDLIS DCSSTTYVLV TDTNIGSIYT DATA SEQUENCE PSFEEAFRKR AAEITPSPRL LIYNRPPGEV SKSRQTKADI EDWMLSQNPP DATA SEQUENCE CGRDTVVIAL GGGVIGDLTG FVASTYMRGV RYVQVPTTLL AMVDSSIGGK DATA SEQUENCE TAIDTPLGKN LIGAIWQPTK IYIDLEFLET LPVREFINGM AEVIKTAAIS DATA SEQUENCE SEEEFTALEE NAETILKAVR REVTPGEHRF EGTEEILKAR ILASARHKAY DATA SEQUENCE VVSADEREGG LRNLLNWGHS IGHAIEAILT PQILHGECVA IGMVKEAELA DATA SEQUENCE RHLGILKGVA VSRIVKCLAA YGLPTSLKDA RIRKLTAGKH CSVDQLMFNM DATA SEQUENCE ALXXXXXXXX XKIVLLSAIG TPYETRASVV ANEDIRVVLA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.068 53.050 0.030 0.000 0.885 3 N CB 0.000 38.509 38.487 0.036 0.000 1.341 4 P HA 0.227 nan 4.420 nan 0.000 0.281 4 P C -0.818 176.444 177.300 -0.064 0.000 1.252 4 P CA 0.116 63.141 63.100 -0.125 0.000 0.778 4 P CB 0.220 31.727 31.700 -0.321 0.000 0.895 5 T N 3.993 118.509 114.554 -0.062 0.000 2.780 5 T HA 0.225 4.570 4.350 -0.009 0.000 0.294 5 T C 0.233 174.910 174.700 -0.038 0.000 0.949 5 T CA -0.244 61.836 62.100 -0.034 0.000 1.074 5 T CB 0.505 69.354 68.868 -0.032 0.000 0.910 5 T HN 0.261 nan 8.240 nan 0.000 0.501 6 K N 3.214 123.607 120.400 -0.012 0.000 2.323 6 K HA 0.512 4.826 4.320 -0.009 0.000 0.259 6 K C -0.652 175.951 176.600 0.006 0.000 0.947 6 K CA -0.607 55.678 56.287 -0.004 0.000 0.819 6 K CB 1.952 34.464 32.500 0.019 0.000 1.109 6 K HN 0.508 nan 8.250 nan 0.000 0.429 7 I N 2.127 122.697 120.570 -0.000 0.000 2.312 7 I HA 0.111 4.275 4.170 -0.009 0.000 0.290 7 I C -0.123 176.021 176.117 0.046 0.000 1.008 7 I CA -0.408 60.908 61.300 0.027 0.000 1.226 7 I CB 1.768 39.765 38.000 -0.005 0.000 1.371 7 I HN 0.473 nan 8.210 nan 0.000 0.468 8 S N 6.922 122.666 115.700 0.074 0.000 2.448 8 S HA 0.428 4.892 4.470 -0.009 0.000 0.279 8 S C -0.253 174.385 174.600 0.063 0.000 1.195 8 S CA -0.310 57.919 58.200 0.048 0.000 1.051 8 S CB 0.327 63.542 63.200 0.025 0.000 0.948 8 S HN 0.255 nan 8.310 nan 0.000 0.493 9 I N 3.464 124.051 120.570 0.027 0.000 2.389 9 I HA 0.332 4.496 4.170 -0.009 0.000 0.288 9 I C 0.246 176.345 176.117 -0.029 0.000 0.999 9 I CA -0.487 60.822 61.300 0.016 0.000 1.129 9 I CB 1.106 39.117 38.000 0.017 0.000 1.288 9 I HN 0.630 nan 8.210 nan 0.000 0.444 10 L N 7.437 128.627 121.223 -0.056 0.000 3.879 10 L HA -0.328 4.007 4.340 -0.009 0.000 0.481 10 L C 1.314 178.156 176.870 -0.048 0.000 1.232 10 L CA 0.784 55.588 54.840 -0.060 0.000 0.736 10 L CB -1.876 40.151 42.059 -0.052 0.000 1.511 10 L HN 1.105 nan 8.230 nan 0.000 0.830 11 G N -0.192 108.580 108.800 -0.047 0.000 2.304 11 G HA2 -0.365 3.590 3.960 -0.009 0.000 0.252 11 G HA3 -0.365 3.590 3.960 -0.009 0.000 0.252 11 G C 0.390 175.276 174.900 -0.023 0.000 1.014 11 G CA 0.690 45.770 45.100 -0.034 0.000 0.619 11 G HN 0.551 nan 8.290 nan 0.000 0.525 12 R N 1.184 121.670 120.500 -0.024 0.000 2.589 12 R HA 0.531 4.865 4.340 -0.009 0.000 0.293 12 R C -0.377 175.915 176.300 -0.014 0.000 0.963 12 R CA -0.592 55.497 56.100 -0.018 0.000 0.905 12 R CB 0.765 31.049 30.300 -0.027 0.000 1.144 12 R HN 0.337 nan 8.270 nan 0.000 0.459 13 E N 2.281 122.478 120.200 -0.005 0.000 1.802 13 E HA 0.070 4.414 4.350 -0.009 0.000 0.265 13 E C -0.002 176.582 176.600 -0.025 0.000 1.168 13 E CA -0.138 56.261 56.400 -0.001 0.000 1.033 13 E CB 0.730 30.441 29.700 0.018 0.000 1.095 13 E HN 0.582 nan 8.360 nan 0.000 0.436 14 S N 1.787 117.458 115.700 -0.048 0.000 2.478 14 S HA 0.090 4.555 4.470 -0.009 0.000 0.222 14 S C 0.886 175.405 174.600 -0.136 0.000 1.008 14 S CA 0.178 58.320 58.200 -0.096 0.000 0.928 14 S CB 0.264 63.407 63.200 -0.095 0.000 0.781 14 S HN 0.368 nan 8.310 nan 0.000 0.518 15 I N 2.122 122.635 120.570 -0.095 0.000 2.378 15 I HA 0.443 4.607 4.170 -0.009 0.000 0.291 15 I C -0.942 175.127 176.117 -0.080 0.000 0.992 15 I CA -0.482 60.755 61.300 -0.105 0.000 1.154 15 I CB 1.561 39.514 38.000 -0.079 0.000 1.315 15 I HN 0.021 nan 8.210 nan 0.000 0.448 16 I N 5.856 126.375 120.570 -0.085 0.000 2.439 16 I HA 0.603 4.767 4.170 -0.009 0.000 0.285 16 I C -0.275 175.816 176.117 -0.043 0.000 1.021 16 I CA -0.420 60.851 61.300 -0.048 0.000 1.091 16 I CB 1.895 39.904 38.000 0.015 0.000 1.242 16 I HN 0.606 nan 8.210 nan 0.000 0.439 17 A N 4.532 127.305 122.820 -0.078 0.000 2.371 17 A HA 0.881 5.195 4.320 -0.009 0.000 0.311 17 A C -1.202 176.310 177.584 -0.121 0.000 1.068 17 A CA -0.308 51.673 52.037 -0.095 0.000 0.744 17 A CB 1.897 20.835 19.000 -0.104 0.000 1.239 17 A HN 0.716 nan 8.150 nan 0.000 0.435 18 D N -0.083 120.225 120.400 -0.153 0.000 2.926 18 D HA 0.309 4.943 4.640 -0.009 0.000 0.282 18 D C -1.756 174.440 176.300 -0.174 0.000 1.201 18 D CA -0.427 53.495 54.000 -0.130 0.000 0.735 18 D CB 0.304 41.051 40.800 -0.087 0.000 1.257 18 D HN 0.271 nan 8.370 nan 0.000 0.428 19 F N 1.472 121.397 119.950 -0.042 0.000 2.445 19 F HA 0.490 5.011 4.527 -0.010 0.000 0.359 19 F C 1.772 177.548 175.800 -0.040 0.000 1.101 19 F CA 1.419 59.395 58.000 -0.040 0.000 1.177 19 F CB 1.414 40.389 39.000 -0.042 0.000 1.110 19 F HN 0.641 nan 8.300 nan 0.000 0.522 20 G N 3.065 111.931 108.800 0.109 0.000 2.159 20 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.227 20 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.227 20 G C 1.077 176.029 174.900 0.086 0.000 0.986 20 G CA 0.153 45.307 45.100 0.090 0.000 0.651 20 G HN 0.646 nan 8.290 nan 0.000 0.523 21 L N -0.834 120.423 121.223 0.057 0.000 2.012 21 L HA -0.108 4.226 4.340 -0.009 0.000 0.210 21 L C 2.681 179.674 176.870 0.204 0.000 1.073 21 L CA 2.382 57.284 54.840 0.104 0.000 0.748 21 L CB -0.412 41.687 42.059 0.066 0.000 0.891 21 L HN 0.600 nan 8.230 nan 0.000 0.431 22 W N 1.498 122.778 121.300 -0.034 0.000 2.333 22 W HA -0.302 4.355 4.660 -0.005 0.000 0.316 22 W C 2.790 179.399 176.519 0.149 0.000 1.215 22 W CA 1.846 59.206 57.345 0.026 0.000 1.278 22 W CB -0.200 29.185 29.460 -0.125 0.000 1.154 22 W HN 0.147 nan 8.180 nan 0.000 0.486 23 R N 0.942 121.540 120.500 0.164 0.000 2.105 23 R HA -0.194 4.140 4.340 -0.009 0.000 0.239 23 R C 0.779 177.093 176.300 0.024 0.000 1.135 23 R CA 2.200 58.352 56.100 0.088 0.000 0.967 23 R CB -0.525 29.860 30.300 0.142 0.000 0.861 23 R HN 0.451 nan 8.270 nan 0.000 0.442 24 N N -3.115 115.620 118.700 0.057 0.000 2.471 24 N HA -0.006 4.728 4.740 -0.009 0.000 0.270 24 N C -0.494 175.074 175.510 0.097 0.000 1.490 24 N CA -0.274 52.798 53.050 0.037 0.000 0.850 24 N CB 0.472 38.984 38.487 0.041 0.000 1.411 24 N HN 0.120 nan 8.380 nan 0.000 0.488 25 Y N 0.154 120.424 120.300 -0.049 0.000 2.856 25 Y HA 0.228 4.773 4.550 -0.008 0.000 0.252 25 Y C 1.709 177.549 175.900 -0.100 0.000 1.145 25 Y CA 0.270 58.346 58.100 -0.041 0.000 1.204 25 Y CB 0.207 38.674 38.460 0.013 0.000 1.403 25 Y HN -0.110 nan 8.280 nan 0.000 0.462 26 V N 1.578 121.525 119.914 0.056 0.000 2.282 26 V HA -0.379 3.735 4.120 -0.009 0.000 0.249 26 V C 2.582 178.598 176.094 -0.131 0.000 1.057 26 V CA 2.363 64.505 62.300 -0.262 0.000 1.032 26 V CB -1.540 30.102 31.823 -0.302 0.000 0.645 26 V HN 0.542 nan 8.190 nan 0.000 0.447 27 A N -0.298 122.470 122.820 -0.086 0.000 1.858 27 A HA -0.268 4.047 4.320 -0.009 0.000 0.216 27 A C 2.384 179.830 177.584 -0.230 0.000 1.190 27 A CA 2.210 54.131 52.037 -0.193 0.000 0.617 27 A CB -0.564 18.175 19.000 -0.434 0.000 0.827 27 A HN 0.494 nan 8.150 nan 0.000 0.443 28 K N -0.330 119.917 120.400 -0.255 0.000 2.032 28 K HA -0.257 4.058 4.320 -0.009 0.000 0.209 28 K C 1.768 178.237 176.600 -0.218 0.000 1.048 28 K CA 2.186 58.320 56.287 -0.254 0.000 0.927 28 K CB -0.406 31.929 32.500 -0.275 0.000 0.712 28 K HN 0.442 nan 8.250 nan 0.000 0.441 29 D N 0.425 120.664 120.400 -0.269 0.000 2.104 29 D HA -0.149 4.486 4.640 -0.009 0.000 0.194 29 D C 2.196 178.534 176.300 0.062 0.000 0.994 29 D CA 1.265 55.184 54.000 -0.135 0.000 0.830 29 D CB -0.014 40.740 40.800 -0.078 0.000 0.959 29 D HN 0.197 nan 8.370 nan 0.000 0.452 30 L N 0.130 121.415 121.223 0.104 0.000 1.990 30 L HA -0.196 4.139 4.340 -0.009 0.000 0.213 30 L C 2.605 179.586 176.870 0.184 0.000 1.072 30 L CA 1.046 56.013 54.840 0.212 0.000 0.755 30 L CB -0.475 41.683 42.059 0.165 0.000 0.889 30 L HN 0.201 nan 8.230 nan 0.000 0.432 31 I N -1.112 119.463 120.570 0.008 0.000 2.335 31 I HA -0.320 3.844 4.170 -0.009 0.000 0.251 31 I C 2.780 178.946 176.117 0.082 0.000 1.129 31 I CA 1.408 62.744 61.300 0.061 0.000 1.402 31 I CB -0.239 37.687 38.000 -0.123 0.000 1.069 31 I HN 0.270 nan 8.210 nan 0.000 0.424 32 S N 0.528 116.245 115.700 0.028 0.000 2.341 32 S HA -0.153 4.311 4.470 -0.009 0.000 0.216 32 S C 1.584 176.221 174.600 0.062 0.000 1.034 32 S CA 1.492 59.706 58.200 0.023 0.000 0.964 32 S CB -0.111 63.075 63.200 -0.023 0.000 0.882 32 S HN 0.331 nan 8.310 nan 0.000 0.469 33 D N -0.383 120.067 120.400 0.084 0.000 2.347 33 D HA 0.196 4.830 4.640 -0.009 0.000 0.213 33 D C 0.069 176.444 176.300 0.125 0.000 0.985 33 D CA 0.404 54.462 54.000 0.097 0.000 0.879 33 D CB 0.151 41.013 40.800 0.105 0.000 0.919 33 D HN 0.281 nan 8.370 nan 0.000 0.526 34 C N 0.879 120.290 119.300 0.185 0.000 2.975 34 C HA 0.348 4.802 4.460 -0.009 0.000 0.234 34 C C 0.418 175.560 174.990 0.254 0.000 1.666 34 C CA -1.149 58.001 59.018 0.220 0.000 1.534 34 C CB -1.248 26.678 27.740 0.311 0.000 2.642 34 C HN 0.125 nan 8.230 nan 0.000 0.516 35 S N 1.810 117.615 115.700 0.175 0.000 2.626 35 S HA 0.274 4.739 4.470 -0.009 0.000 0.303 35 S C 0.079 174.732 174.600 0.088 0.000 1.256 35 S CA 1.019 59.312 58.200 0.156 0.000 1.069 35 S CB 0.202 63.458 63.200 0.093 0.000 0.807 35 S HN 0.792 nan 8.310 nan 0.000 0.500 36 S N 2.069 117.808 115.700 0.065 0.000 2.587 36 S HA 0.523 4.988 4.470 -0.009 0.000 0.269 36 S C 0.616 175.188 174.600 -0.048 0.000 1.154 36 S CA -0.007 58.123 58.200 -0.116 0.000 0.824 36 S CB 1.061 63.991 63.200 -0.451 0.000 1.118 36 S HN 0.981 nan 8.310 nan 0.000 0.462 37 T N -0.728 113.792 114.554 -0.056 0.000 3.037 37 T HA 0.330 4.674 4.350 -0.009 0.000 0.251 37 T C 0.372 175.094 174.700 0.037 0.000 1.079 37 T CA 0.341 62.460 62.100 0.032 0.000 1.067 37 T CB -0.071 68.811 68.868 0.023 0.000 0.948 37 T HN 0.504 nan 8.240 nan 0.000 0.496 38 T N 1.500 115.982 114.554 -0.119 0.000 2.921 38 T HA 0.579 4.923 4.350 -0.009 0.000 0.297 38 T C -1.955 172.563 174.700 -0.303 0.000 1.013 38 T CA -0.515 61.530 62.100 -0.092 0.000 0.990 38 T CB 1.387 70.210 68.868 -0.074 0.000 1.023 38 T HN 0.205 nan 8.240 nan 0.000 0.447 39 Y N 1.112 121.447 120.300 0.058 0.000 2.338 39 Y HA 0.551 5.096 4.550 -0.008 0.000 0.333 39 Y C -0.271 175.645 175.900 0.027 0.000 0.968 39 Y CA -1.044 57.086 58.100 0.050 0.000 1.123 39 Y CB 1.579 40.049 38.460 0.017 0.000 1.165 39 Y HN 0.329 nan 8.280 nan 0.000 0.452 40 V N 5.606 125.630 119.914 0.182 0.000 2.347 40 V HA 0.291 4.405 4.120 -0.009 0.000 0.280 40 V C -0.640 175.598 176.094 0.239 0.000 1.021 40 V CA -0.672 61.751 62.300 0.205 0.000 0.847 40 V CB 1.306 33.210 31.823 0.134 0.000 0.990 40 V HN 0.529 nan 8.190 nan 0.000 0.444 41 L N 7.690 129.068 121.223 0.260 0.000 2.275 41 L HA 0.691 5.026 4.340 -0.009 0.000 0.288 41 L C -0.425 176.550 176.870 0.176 0.000 1.046 41 L CA 0.308 55.280 54.840 0.221 0.000 0.805 41 L CB 1.542 43.748 42.059 0.246 0.000 1.193 41 L HN 0.411 nan 8.230 nan 0.000 0.426 42 V N 4.785 124.764 119.914 0.110 0.000 2.604 42 V HA 0.847 4.962 4.120 -0.009 0.000 0.305 42 V C 0.034 176.142 176.094 0.022 0.000 1.043 42 V CA -0.214 62.120 62.300 0.056 0.000 0.888 42 V CB 1.601 33.414 31.823 -0.016 0.000 0.995 42 V HN 0.957 nan 8.190 nan 0.000 0.429 43 T N 2.088 116.660 114.554 0.031 0.000 2.658 43 T HA 0.435 4.779 4.350 -0.009 0.000 0.305 43 T C -2.182 172.527 174.700 0.016 0.000 1.551 43 T CA -0.309 61.786 62.100 -0.008 0.000 0.985 43 T CB 1.846 70.703 68.868 -0.019 0.000 1.731 43 T HN 0.947 nan 8.240 nan 0.000 0.486 44 D N -0.779 119.620 120.400 -0.001 0.000 2.340 44 D HA 0.429 5.064 4.640 -0.009 0.000 0.243 44 D C 1.502 177.809 176.300 0.012 0.000 0.988 44 D CA 0.169 54.174 54.000 0.007 0.000 0.959 44 D CB 0.871 41.671 40.800 -0.001 0.000 1.226 44 D HN 0.595 nan 8.370 nan 0.000 0.509 45 T N -1.255 113.301 114.554 0.004 0.000 2.803 45 T HA -0.194 4.150 4.350 -0.009 0.000 0.269 45 T C 1.172 175.885 174.700 0.022 0.000 1.052 45 T CA 1.153 63.257 62.100 0.006 0.000 1.136 45 T CB -0.501 68.362 68.868 -0.009 0.000 0.864 45 T HN 0.305 nan 8.240 nan 0.000 0.467 46 N N 1.874 120.589 118.700 0.025 0.000 2.051 46 N HA 0.098 4.833 4.740 -0.009 0.000 0.192 46 N C 1.925 177.476 175.510 0.069 0.000 1.049 46 N CA 1.346 54.418 53.050 0.037 0.000 0.845 46 N CB -0.632 37.876 38.487 0.035 0.000 1.031 46 N HN 0.417 nan 8.380 nan 0.000 0.425 47 I N 0.559 121.176 120.570 0.079 0.000 2.163 47 I HA -0.193 3.972 4.170 -0.009 0.000 0.243 47 I C 2.402 178.644 176.117 0.209 0.000 1.085 47 I CA 1.540 62.932 61.300 0.154 0.000 1.347 47 I CB -0.835 37.178 38.000 0.021 0.000 1.044 47 I HN 0.190 nan 8.210 nan 0.000 0.408 48 G N 0.635 109.508 108.800 0.121 0.000 2.418 48 G HA2 -0.292 3.662 3.960 -0.009 0.000 0.217 48 G HA3 -0.292 3.662 3.960 -0.009 0.000 0.217 48 G C 1.799 176.779 174.900 0.134 0.000 1.158 48 G CA 1.100 46.286 45.100 0.144 0.000 0.771 48 G HN 0.515 nan 8.290 nan 0.000 0.545 49 S N 0.331 116.077 115.700 0.076 0.000 2.419 49 S HA -0.034 4.431 4.470 -0.009 0.000 0.235 49 S C 2.215 176.822 174.600 0.012 0.000 1.019 49 S CA 1.294 59.520 58.200 0.043 0.000 0.982 49 S CB -0.285 62.927 63.200 0.020 0.000 0.789 49 S HN 0.400 nan 8.310 nan 0.000 0.490 50 I N -1.533 119.021 120.570 -0.026 0.000 2.927 50 I HA 0.133 4.297 4.170 -0.009 0.000 0.268 50 I C 1.482 177.400 176.117 -0.331 0.000 1.153 50 I CA 0.684 61.833 61.300 -0.251 0.000 1.459 50 I CB 0.020 37.724 38.000 -0.493 0.000 1.149 50 I HN 0.227 nan 8.210 nan 0.000 0.443 51 Y N -0.299 120.137 120.300 0.227 0.000 2.426 51 Y HA 0.121 4.665 4.550 -0.010 0.000 0.249 51 Y C 2.450 178.669 175.900 0.532 0.000 1.103 51 Y CA 0.143 58.476 58.100 0.388 0.000 1.256 51 Y CB -0.277 38.406 38.460 0.372 0.000 1.208 51 Y HN -0.073 nan 8.280 nan 0.000 0.519 52 T N 1.094 115.938 114.554 0.484 0.000 2.777 52 T HA -0.088 4.256 4.350 -0.009 0.000 0.266 52 T C -0.664 174.258 174.700 0.371 0.000 1.040 52 T CA 1.293 63.667 62.100 0.457 0.000 1.141 52 T CB -1.118 67.926 68.868 0.293 0.000 0.868 52 T HN 0.159 nan 8.240 nan 0.000 0.444 53 P HA -0.165 nan 4.420 nan 0.000 0.214 53 P C 2.065 179.468 177.300 0.172 0.000 1.169 53 P CA 1.844 65.048 63.100 0.174 0.000 0.908 53 P CB -0.279 31.494 31.700 0.122 0.000 0.791 54 S N -1.255 114.567 115.700 0.204 0.000 2.359 54 S HA -0.239 4.225 4.470 -0.009 0.000 0.224 54 S C 1.949 176.610 174.600 0.102 0.000 1.035 54 S CA 1.247 59.540 58.200 0.155 0.000 1.018 54 S CB -1.905 61.419 63.200 0.207 0.000 0.876 54 S HN 0.021 nan 8.310 nan 0.000 0.448 55 F N 2.979 122.921 119.950 -0.013 0.000 2.134 55 F HA -0.032 4.492 4.527 -0.006 0.000 0.299 55 F C 2.365 178.132 175.800 -0.054 0.000 1.097 55 F CA 1.612 59.480 58.000 -0.221 0.000 1.264 55 F CB -0.534 38.280 39.000 -0.310 0.000 1.001 55 F HN 0.244 nan 8.300 nan 0.000 0.479 56 E N -0.423 119.816 120.200 0.064 0.000 2.085 56 E HA -0.261 4.084 4.350 -0.009 0.000 0.194 56 E C 2.180 178.767 176.600 -0.022 0.000 0.994 56 E CA 1.300 57.715 56.400 0.026 0.000 0.801 56 E CB -0.392 29.369 29.700 0.100 0.000 0.743 56 E HN 0.440 nan 8.360 nan 0.000 0.453 57 E N 0.886 121.069 120.200 -0.029 0.000 2.028 57 E HA -0.147 4.198 4.350 -0.009 0.000 0.191 57 E C 2.086 178.613 176.600 -0.121 0.000 0.988 57 E CA 1.078 57.450 56.400 -0.047 0.000 0.799 57 E CB -0.074 29.615 29.700 -0.018 0.000 0.755 57 E HN 0.186 nan 8.360 nan 0.000 0.447 58 A N 0.316 123.023 122.820 -0.187 0.000 2.019 58 A HA -0.168 4.146 4.320 -0.009 0.000 0.219 58 A C 2.036 179.399 177.584 -0.368 0.000 1.164 58 A CA 1.187 53.066 52.037 -0.265 0.000 0.644 58 A CB -0.754 18.069 19.000 -0.296 0.000 0.805 58 A HN 0.390 nan 8.150 nan 0.000 0.449 59 F N 0.385 119.972 119.950 -0.605 0.000 2.128 59 F HA -0.043 4.481 4.527 -0.005 0.000 0.295 59 F C 2.344 177.951 175.800 -0.321 0.000 1.100 59 F CA 1.692 59.338 58.000 -0.590 0.000 1.260 59 F CB -0.293 38.289 39.000 -0.697 0.000 1.009 59 F HN 0.208 nan 8.300 nan 0.000 0.476 60 R N 0.878 121.275 120.500 -0.172 0.000 2.105 60 R HA -0.235 4.100 4.340 -0.009 0.000 0.239 60 R C 2.325 178.488 176.300 -0.229 0.000 1.135 60 R CA 1.949 57.953 56.100 -0.160 0.000 0.967 60 R CB -0.466 29.810 30.300 -0.039 0.000 0.861 60 R HN 0.306 nan 8.270 nan 0.000 0.442 61 K N -0.314 119.955 120.400 -0.218 0.000 2.211 61 K HA -0.074 4.240 4.320 -0.009 0.000 0.203 61 K C 1.670 178.129 176.600 -0.236 0.000 1.050 61 K CA 0.942 57.116 56.287 -0.189 0.000 0.945 61 K CB 0.220 32.628 32.500 -0.154 0.000 0.732 61 K HN 0.098 nan 8.250 nan 0.000 0.451 62 R N -0.886 119.404 120.500 -0.351 0.000 2.237 62 R HA 0.161 4.495 4.340 -0.009 0.000 0.195 62 R C 1.851 177.906 176.300 -0.409 0.000 0.956 62 R CA 0.750 56.634 56.100 -0.360 0.000 1.029 62 R CB 0.051 30.111 30.300 -0.400 0.000 0.972 62 R HN 0.145 nan 8.270 nan 0.000 0.493 63 A N 1.061 123.547 122.820 -0.556 0.000 2.016 63 A HA 0.110 4.424 4.320 -0.009 0.000 0.217 63 A C 2.197 179.636 177.584 -0.243 0.000 1.162 63 A CA 1.294 53.043 52.037 -0.479 0.000 0.662 63 A CB -0.225 18.399 19.000 -0.627 0.000 0.812 63 A HN 0.239 nan 8.150 nan 0.000 0.450 64 A N 1.061 123.757 122.820 -0.207 0.000 1.969 64 A HA -0.124 4.190 4.320 -0.009 0.000 0.218 64 A C 1.776 179.296 177.584 -0.106 0.000 1.169 64 A CA 1.350 53.312 52.037 -0.126 0.000 0.635 64 A CB -0.528 18.407 19.000 -0.108 0.000 0.810 64 A HN 0.745 nan 8.150 nan 0.000 0.445 65 E N -0.572 119.553 120.200 -0.126 0.000 2.512 65 E HA 0.094 4.439 4.350 -0.009 0.000 0.195 65 E C -0.173 176.377 176.600 -0.084 0.000 1.083 65 E CA 0.015 56.356 56.400 -0.098 0.000 0.873 65 E CB -0.162 29.474 29.700 -0.107 0.000 0.897 65 E HN 0.426 nan 8.360 nan 0.000 0.514 66 I N 0.651 121.170 120.570 -0.085 0.000 2.828 66 I HA 0.326 4.490 4.170 -0.009 0.000 0.302 66 I C -0.425 175.668 176.117 -0.040 0.000 1.101 66 I CA -0.899 60.367 61.300 -0.058 0.000 1.031 66 I CB 2.051 40.015 38.000 -0.059 0.000 1.231 66 I HN -0.171 nan 8.210 nan 0.000 0.427 67 T N 4.744 119.286 114.554 -0.021 0.000 2.937 67 T HA 0.556 4.901 4.350 -0.009 0.000 0.297 67 T C -2.160 172.541 174.700 0.001 0.000 0.991 67 T CA -0.762 61.331 62.100 -0.011 0.000 0.990 67 T CB 1.856 70.716 68.868 -0.012 0.000 0.991 67 T HN 0.480 nan 8.240 nan 0.000 0.440 68 P HA 0.461 nan 4.420 nan 0.000 0.281 68 P C -0.508 176.799 177.300 0.012 0.000 1.249 68 P CA -0.594 62.511 63.100 0.008 0.000 0.810 68 P CB 0.794 32.503 31.700 0.016 0.000 1.008 69 S N 2.266 117.968 115.700 0.003 0.000 2.549 69 S HA 0.239 4.703 4.470 -0.009 0.000 0.283 69 S C -1.850 172.783 174.600 0.054 0.000 1.320 69 S CA -0.395 57.802 58.200 -0.006 0.000 1.058 69 S CB -0.335 62.848 63.200 -0.028 0.000 0.882 69 S HN 0.438 nan 8.310 nan 0.000 0.498 70 P HA 0.390 nan 4.420 nan 0.000 0.277 70 P C -0.619 176.894 177.300 0.355 0.000 1.271 70 P CA -0.798 62.454 63.100 0.255 0.000 0.795 70 P CB 0.547 32.513 31.700 0.443 0.000 1.101 71 R N 0.235 120.970 120.500 0.392 0.000 2.711 71 R HA 0.776 5.111 4.340 -0.009 0.000 0.284 71 R C -1.383 175.081 176.300 0.273 0.000 0.968 71 R CA -1.065 55.234 56.100 0.332 0.000 0.924 71 R CB 0.754 31.151 30.300 0.162 0.000 1.162 71 R HN 0.260 nan 8.270 nan 0.000 0.465 72 L N 3.179 124.442 121.223 0.066 0.000 2.319 72 L HA 0.453 4.788 4.340 -0.009 0.000 0.281 72 L C -1.609 175.266 176.870 0.008 0.000 1.005 72 L CA -0.621 54.067 54.840 -0.254 0.000 0.828 72 L CB 1.441 43.016 42.059 -0.807 0.000 1.227 72 L HN 0.681 nan 8.230 nan 0.000 0.415 73 L N 6.276 127.560 121.223 0.101 0.000 2.307 73 L HA 0.576 4.910 4.340 -0.009 0.000 0.284 73 L C -0.542 176.590 176.870 0.436 0.000 1.023 73 L CA -0.348 54.648 54.840 0.259 0.000 0.810 73 L CB 1.652 43.783 42.059 0.120 0.000 1.231 73 L HN 0.553 nan 8.230 nan 0.000 0.423 74 I N 2.815 123.658 120.570 0.456 0.000 2.433 74 I HA 0.319 4.484 4.170 -0.009 0.000 0.292 74 I C -1.259 174.872 176.117 0.025 0.000 1.001 74 I CA -0.763 60.702 61.300 0.275 0.000 1.119 74 I CB 1.807 39.912 38.000 0.175 0.000 1.289 74 I HN 0.416 nan 8.210 nan 0.000 0.438 75 Y N 5.566 125.689 120.300 -0.295 0.000 2.326 75 Y HA 0.460 5.004 4.550 -0.010 0.000 0.329 75 Y C -1.091 174.622 175.900 -0.313 0.000 0.973 75 Y CA -1.107 56.599 58.100 -0.655 0.000 1.162 75 Y CB 1.277 39.151 38.460 -0.976 0.000 1.147 75 Y HN 0.519 nan 8.280 nan 0.000 0.456 76 N N 4.235 122.737 118.700 -0.330 0.000 2.425 76 N HA 0.688 5.423 4.740 -0.009 0.000 0.268 76 N C -0.369 175.063 175.510 -0.129 0.000 0.991 76 N CA -0.446 52.527 53.050 -0.129 0.000 0.931 76 N CB 1.133 39.540 38.487 -0.134 0.000 1.130 76 N HN 0.805 nan 8.380 nan 0.000 0.493 77 R N 2.187 122.733 120.500 0.076 0.000 2.668 77 R HA 0.652 4.986 4.340 -0.009 0.000 0.279 77 R C -2.698 173.617 176.300 0.025 0.000 0.976 77 R CA -1.864 54.301 56.100 0.108 0.000 0.978 77 R CB -0.327 30.077 30.300 0.173 0.000 1.133 77 R HN 0.459 nan 8.270 nan 0.000 0.484 78 P HA 0.183 nan 4.420 nan 0.000 0.272 78 P C -2.561 174.742 177.300 0.006 0.000 1.223 78 P CA -1.071 62.030 63.100 0.001 0.000 0.784 78 P CB 0.649 32.348 31.700 -0.002 0.000 0.923 79 P HA 0.243 nan 4.420 nan 0.000 0.274 79 P C 0.228 177.528 177.300 -0.000 0.000 1.260 79 P CA 0.619 63.720 63.100 0.001 0.000 0.793 79 P CB 0.174 31.876 31.700 0.003 0.000 1.048 80 G N 0.192 108.990 108.800 -0.004 0.000 2.629 80 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.686 80 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.686 80 G C 0.492 175.387 174.900 -0.009 0.000 1.232 80 G CA 0.084 45.181 45.100 -0.004 0.000 0.803 80 G HN 0.497 nan 8.290 nan 0.000 0.638 81 E N -0.238 119.956 120.200 -0.011 0.000 2.209 81 E HA -0.088 4.257 4.350 -0.009 0.000 0.196 81 E C 2.524 179.117 176.600 -0.012 0.000 0.993 81 E CA 2.083 58.472 56.400 -0.017 0.000 0.819 81 E CB 0.020 29.709 29.700 -0.018 0.000 0.745 81 E HN 1.292 nan 8.360 nan 0.000 0.477 82 V N -0.435 119.476 119.914 -0.006 0.000 2.720 82 V HA -0.179 3.935 4.120 -0.009 0.000 0.256 82 V C 1.638 177.733 176.094 0.001 0.000 1.082 82 V CA 2.163 64.462 62.300 -0.002 0.000 1.101 82 V CB -0.251 31.572 31.823 0.001 0.000 0.693 82 V HN 0.275 nan 8.190 nan 0.000 0.479 83 S N -0.755 114.945 115.700 0.001 0.000 2.527 83 S HA 0.109 4.574 4.470 -0.009 0.000 0.222 83 S C 1.090 175.690 174.600 -0.000 0.000 0.985 83 S CA 0.136 58.339 58.200 0.005 0.000 0.921 83 S CB -0.141 63.065 63.200 0.010 0.000 0.772 83 S HN 0.559 nan 8.310 nan 0.000 0.529 84 K N 3.320 123.717 120.400 -0.004 0.000 2.480 84 K HA 0.149 4.463 4.320 -0.009 0.000 0.241 84 K C -0.230 176.375 176.600 0.009 0.000 1.261 84 K CA -0.221 56.065 56.287 -0.001 0.000 1.193 84 K CB -0.119 32.373 32.500 -0.015 0.000 1.598 84 K HN 0.362 nan 8.250 nan 0.000 0.278 85 S N -1.012 114.698 115.700 0.017 0.000 2.651 85 S HA 0.374 4.838 4.470 -0.009 0.000 0.279 85 S C 0.708 175.328 174.600 0.033 0.000 1.148 85 S CA -1.109 57.105 58.200 0.024 0.000 0.837 85 S CB 1.796 65.005 63.200 0.014 0.000 1.138 85 S HN 0.358 nan 8.310 nan 0.000 0.478 86 R N 0.200 120.722 120.500 0.037 0.000 2.091 86 R HA -0.137 4.198 4.340 -0.009 0.000 0.238 86 R C 2.087 178.393 176.300 0.011 0.000 1.136 86 R CA 2.064 58.183 56.100 0.032 0.000 0.959 86 R CB -0.520 29.799 30.300 0.030 0.000 0.856 86 R HN 0.642 nan 8.270 nan 0.000 0.437 87 Q N -0.438 119.370 119.800 0.014 0.000 2.002 87 Q HA -0.117 4.218 4.340 -0.009 0.000 0.204 87 Q C 2.185 178.194 176.000 0.014 0.000 0.988 87 Q CA 2.335 58.147 55.803 0.016 0.000 0.843 87 Q CB -0.651 28.099 28.738 0.020 0.000 0.908 87 Q HN 0.265 nan 8.270 nan 0.000 0.420 88 T N 0.969 115.529 114.554 0.010 0.000 2.720 88 T HA -0.227 4.117 4.350 -0.009 0.000 0.268 88 T C 1.675 176.336 174.700 -0.065 0.000 1.037 88 T CA 1.685 63.782 62.100 -0.004 0.000 1.144 88 T CB -0.267 68.596 68.868 -0.008 0.000 0.864 88 T HN 0.316 nan 8.240 nan 0.000 0.444 89 K N 1.269 121.633 120.400 -0.061 0.000 2.063 89 K HA -0.057 4.258 4.320 -0.009 0.000 0.208 89 K C 2.490 179.036 176.600 -0.089 0.000 1.048 89 K CA 1.331 57.555 56.287 -0.105 0.000 0.928 89 K CB -0.367 32.071 32.500 -0.105 0.000 0.713 89 K HN 0.292 nan 8.250 nan 0.000 0.442 90 A N 1.244 124.036 122.820 -0.046 0.000 1.930 90 A HA -0.161 4.154 4.320 -0.009 0.000 0.217 90 A C 1.610 179.213 177.584 0.031 0.000 1.175 90 A CA 1.891 53.919 52.037 -0.015 0.000 0.627 90 A CB -0.495 18.503 19.000 -0.004 0.000 0.815 90 A HN 0.416 nan 8.150 nan 0.000 0.443 91 D N 0.172 120.599 120.400 0.045 0.000 2.097 91 D HA -0.096 4.538 4.640 -0.009 0.000 0.197 91 D C 1.873 178.274 176.300 0.169 0.000 0.984 91 D CA 1.139 55.216 54.000 0.129 0.000 0.826 91 D CB -0.344 40.558 40.800 0.170 0.000 0.973 91 D HN 0.520 nan 8.370 nan 0.000 0.460 92 I N 1.047 121.576 120.570 -0.068 0.000 2.179 92 I HA -0.228 3.936 4.170 -0.009 0.000 0.242 92 I C 2.200 178.371 176.117 0.090 0.000 1.088 92 I CA 1.110 62.278 61.300 -0.220 0.000 1.357 92 I CB -0.316 37.367 38.000 -0.529 0.000 1.051 92 I HN 0.002 nan 8.210 nan 0.000 0.409 93 E N 0.939 121.168 120.200 0.049 0.000 2.058 93 E HA -0.240 4.104 4.350 -0.009 0.000 0.194 93 E C 1.784 178.509 176.600 0.208 0.000 0.997 93 E CA 1.497 57.985 56.400 0.147 0.000 0.801 93 E CB -0.139 29.615 29.700 0.089 0.000 0.746 93 E HN 0.469 nan 8.360 nan 0.000 0.450 94 D N 0.111 120.612 120.400 0.169 0.000 2.097 94 D HA -0.167 4.468 4.640 -0.009 0.000 0.195 94 D C 1.554 177.985 176.300 0.218 0.000 0.989 94 D CA 0.777 54.875 54.000 0.163 0.000 0.827 94 D CB -0.458 40.426 40.800 0.139 0.000 0.966 94 D HN 0.264 nan 8.370 nan 0.000 0.456 95 W N 1.562 122.924 121.300 0.104 0.000 2.318 95 W HA -0.215 4.439 4.660 -0.010 0.000 0.313 95 W C 2.367 178.943 176.519 0.095 0.000 1.221 95 W CA 1.644 59.065 57.345 0.127 0.000 1.266 95 W CB -0.522 29.088 29.460 0.251 0.000 1.150 95 W HN -0.122 nan 8.180 nan 0.000 0.496 96 M N -0.024 119.570 119.600 -0.010 0.000 2.080 96 M HA -0.252 4.222 4.480 -0.009 0.000 0.260 96 M C 2.169 178.392 176.300 -0.129 0.000 1.068 96 M CA 1.952 57.083 55.300 -0.283 0.000 1.109 96 M CB -0.830 31.634 32.600 -0.226 0.000 1.342 96 M HN 0.050 nan 8.290 nan 0.000 0.405 97 L N -1.012 120.254 121.223 0.071 0.000 2.275 97 L HA -0.133 4.201 4.340 -0.009 0.000 0.215 97 L C 2.428 179.287 176.870 -0.018 0.000 1.119 97 L CA 0.622 55.506 54.840 0.072 0.000 0.790 97 L CB -0.463 41.642 42.059 0.076 0.000 0.919 97 L HN 0.222 nan 8.230 nan 0.000 0.443 98 S N -1.401 114.266 115.700 -0.056 0.000 2.371 98 S HA -0.063 4.402 4.470 -0.009 0.000 0.224 98 S C 0.788 175.323 174.600 -0.108 0.000 1.029 98 S CA 0.335 58.499 58.200 -0.060 0.000 0.978 98 S CB -0.131 63.053 63.200 -0.026 0.000 0.833 98 S HN 0.346 nan 8.310 nan 0.000 0.466 99 Q N 2.180 121.849 119.800 -0.219 0.000 2.379 99 Q HA -0.016 4.319 4.340 -0.009 0.000 0.320 99 Q C -0.065 175.870 176.000 -0.108 0.000 1.153 99 Q CA 0.553 56.228 55.803 -0.212 0.000 0.993 99 Q CB -0.162 28.385 28.738 -0.319 0.000 1.265 99 Q HN 0.287 nan 8.270 nan 0.000 0.423 100 N N 2.570 121.224 118.700 -0.076 0.000 2.518 100 N HA 0.313 5.048 4.740 -0.009 0.000 0.254 100 N C -2.466 173.026 175.510 -0.031 0.000 0.979 100 N CA -1.419 51.606 53.050 -0.041 0.000 0.930 100 N CB 0.807 39.280 38.487 -0.024 0.000 1.152 100 N HN 0.277 nan 8.380 nan 0.000 0.505 101 P HA 0.460 nan 4.420 nan 0.000 0.276 101 P C -2.825 174.449 177.300 -0.044 0.000 1.252 101 P CA -1.281 61.802 63.100 -0.027 0.000 0.802 101 P CB 0.126 31.817 31.700 -0.014 0.000 1.035 102 P HA 0.017 nan 4.420 nan 0.000 0.268 102 P C -0.206 177.087 177.300 -0.011 0.000 1.208 102 P CA -0.085 62.996 63.100 -0.032 0.000 0.777 102 P CB 0.182 31.878 31.700 -0.007 0.000 0.875 103 C N 3.113 122.406 119.300 -0.012 0.000 2.633 103 C HA 0.392 4.846 4.460 -0.009 0.000 0.415 103 C C 1.545 176.630 174.990 0.159 0.000 1.393 103 C CA 0.397 59.417 59.018 0.003 0.000 1.700 103 C CB -0.849 26.811 27.740 -0.132 0.000 2.541 103 C HN 0.682 nan 8.230 nan 0.000 0.603 104 G N 2.466 111.326 108.800 0.099 0.000 2.583 104 G HA2 0.344 4.298 3.960 -0.009 0.000 0.280 104 G HA3 0.344 4.298 3.960 -0.009 0.000 0.280 104 G C 0.655 175.647 174.900 0.154 0.000 1.376 104 G CA -0.648 44.520 45.100 0.114 0.000 1.043 104 G HN 0.740 nan 8.290 nan 0.000 0.538 105 R N -0.013 120.545 120.500 0.097 0.000 2.316 105 R HA -0.013 4.322 4.340 -0.009 0.000 0.202 105 R C 1.375 177.727 176.300 0.086 0.000 1.029 105 R CA 1.130 57.292 56.100 0.104 0.000 1.018 105 R CB 0.125 30.463 30.300 0.062 0.000 0.888 105 R HN 0.664 nan 8.270 nan 0.000 0.471 106 D N -0.280 120.150 120.400 0.050 0.000 2.349 106 D HA -0.043 4.591 4.640 -0.009 0.000 0.215 106 D C 0.025 176.308 176.300 -0.027 0.000 1.016 106 D CA 0.136 54.145 54.000 0.015 0.000 0.870 106 D CB -0.078 40.719 40.800 -0.004 0.000 0.917 106 D HN -0.199 nan 8.370 nan 0.000 0.524 107 T N 0.733 115.281 114.554 -0.011 0.000 2.946 107 T HA 0.177 4.521 4.350 -0.009 0.000 0.312 107 T C 0.134 174.808 174.700 -0.045 0.000 1.066 107 T CA -0.045 62.016 62.100 -0.066 0.000 1.138 107 T CB 1.691 70.514 68.868 -0.075 0.000 1.014 107 T HN -0.087 nan 8.240 nan 0.000 0.544 108 V N 4.684 124.533 119.914 -0.108 0.000 2.349 108 V HA 0.257 4.372 4.120 -0.009 0.000 0.284 108 V C 0.123 176.304 176.094 0.146 0.000 1.014 108 V CA -0.815 61.500 62.300 0.025 0.000 0.826 108 V CB 1.466 33.268 31.823 -0.035 0.000 1.009 108 V HN 0.715 nan 8.190 nan 0.000 0.431 109 V N 6.080 126.111 119.914 0.195 0.000 2.498 109 V HA 0.381 4.495 4.120 -0.009 0.000 0.279 109 V C 0.105 176.375 176.094 0.293 0.000 1.048 109 V CA -0.374 62.051 62.300 0.208 0.000 0.967 109 V CB 1.442 33.351 31.823 0.144 0.000 0.988 109 V HN 0.554 nan 8.190 nan 0.000 0.473 110 I N 4.173 124.900 120.570 0.262 0.000 2.330 110 I HA 0.446 4.610 4.170 -0.009 0.000 0.289 110 I C 0.572 176.791 176.117 0.170 0.000 1.001 110 I CA -0.550 60.903 61.300 0.254 0.000 1.193 110 I CB 1.123 39.280 38.000 0.261 0.000 1.345 110 I HN 0.678 nan 8.210 nan 0.000 0.461 111 A N 7.511 130.430 122.820 0.164 0.000 2.650 111 A HA 0.442 4.757 4.320 -0.009 0.000 0.320 111 A C -0.270 177.274 177.584 -0.066 0.000 1.466 111 A CA -0.392 51.692 52.037 0.079 0.000 1.099 111 A CB -0.172 18.925 19.000 0.162 0.000 1.136 111 A HN 0.610 nan 8.150 nan 0.000 0.532 112 L N 3.588 124.723 121.223 -0.147 0.000 2.288 112 L HA 0.704 5.039 4.340 -0.009 0.000 0.283 112 L C 0.376 177.042 176.870 -0.339 0.000 1.072 112 L CA 1.007 55.623 54.840 -0.373 0.000 0.862 112 L CB 0.153 41.945 42.059 -0.446 0.000 1.245 112 L HN 0.802 nan 8.230 nan 0.000 0.432 113 G N 1.944 110.522 108.800 -0.371 0.000 2.335 113 G HA2 0.454 4.409 3.960 -0.009 0.000 0.291 113 G HA3 0.454 4.409 3.960 -0.009 0.000 0.291 113 G C -0.643 174.102 174.900 -0.258 0.000 1.261 113 G CA -0.235 44.693 45.100 -0.288 0.000 0.871 113 G HN 0.736 nan 8.290 nan 0.000 0.491 114 G N -1.218 107.479 108.800 -0.171 0.000 2.641 114 G HA2 0.530 4.484 3.960 -0.009 0.000 0.239 114 G HA3 0.530 4.484 3.960 -0.009 0.000 0.239 114 G C 1.449 176.291 174.900 -0.096 0.000 1.402 114 G CA 0.649 45.668 45.100 -0.135 0.000 1.046 114 G HN 1.628 nan 8.290 nan 0.000 0.565 115 G N -1.064 107.691 108.800 -0.076 0.000 2.469 115 G HA2 -0.160 3.794 3.960 -0.009 0.000 0.220 115 G HA3 -0.160 3.794 3.960 -0.009 0.000 0.220 115 G C 1.634 176.502 174.900 -0.054 0.000 1.136 115 G CA 1.508 46.571 45.100 -0.062 0.000 0.759 115 G HN 0.387 nan 8.290 nan 0.000 0.562 116 V N 1.329 121.211 119.914 -0.053 0.000 2.244 116 V HA -0.122 3.993 4.120 -0.009 0.000 0.244 116 V C 2.748 178.820 176.094 -0.037 0.000 1.042 116 V CA 1.224 63.498 62.300 -0.043 0.000 1.006 116 V CB -0.321 31.480 31.823 -0.037 0.000 0.641 116 V HN 0.261 nan 8.190 nan 0.000 0.446 117 I N 0.974 121.517 120.570 -0.046 0.000 2.361 117 I HA -0.139 4.025 4.170 -0.009 0.000 0.251 117 I C 2.531 178.632 176.117 -0.027 0.000 1.133 117 I CA 1.831 63.105 61.300 -0.044 0.000 1.413 117 I CB -1.823 36.138 38.000 -0.065 0.000 1.073 117 I HN 0.397 nan 8.210 nan 0.000 0.424 118 G N 0.690 109.475 108.800 -0.025 0.000 2.421 118 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.216 118 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.216 118 G C 1.295 176.219 174.900 0.038 0.000 1.171 118 G CA 0.662 45.773 45.100 0.019 0.000 0.775 118 G HN 0.290 nan 8.290 nan 0.000 0.543 119 D N 0.056 120.461 120.400 0.009 0.000 2.117 119 D HA -0.080 4.554 4.640 -0.009 0.000 0.198 119 D C 2.379 178.697 176.300 0.030 0.000 0.982 119 D CA 0.550 54.554 54.000 0.008 0.000 0.828 119 D CB -0.381 40.402 40.800 -0.028 0.000 0.967 119 D HN 0.244 nan 8.370 nan 0.000 0.464 120 L N 0.810 122.042 121.223 0.016 0.000 1.976 120 L HA -0.146 4.188 4.340 -0.009 0.000 0.209 120 L C 2.091 178.957 176.870 -0.007 0.000 1.071 120 L CA 1.956 56.810 54.840 0.023 0.000 0.746 120 L CB -1.144 40.905 42.059 -0.017 0.000 0.890 120 L HN -0.048 nan 8.230 nan 0.000 0.432 121 T N -0.344 114.188 114.554 -0.038 0.000 2.788 121 T HA -0.088 4.256 4.350 -0.009 0.000 0.268 121 T C 1.727 176.320 174.700 -0.178 0.000 1.044 121 T CA 1.196 63.250 62.100 -0.077 0.000 1.139 121 T CB -1.042 67.820 68.868 -0.012 0.000 0.867 121 T HN 0.606 nan 8.240 nan 0.000 0.454 122 G N 0.715 109.406 108.800 -0.180 0.000 2.422 122 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.218 122 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.218 122 G C 1.327 176.098 174.900 -0.215 0.000 1.146 122 G CA 0.330 45.151 45.100 -0.465 0.000 0.769 122 G HN 0.430 nan 8.290 nan 0.000 0.547 123 F N 1.336 121.155 119.950 -0.219 0.000 2.206 123 F HA 0.040 4.561 4.527 -0.009 0.000 0.298 123 F C 2.632 178.300 175.800 -0.221 0.000 1.090 123 F CA 0.355 58.241 58.000 -0.190 0.000 1.323 123 F CB -0.476 38.451 39.000 -0.122 0.000 1.028 123 F HN 0.012 nan 8.300 nan 0.000 0.492 124 V N 0.529 120.300 119.914 -0.238 0.000 2.287 124 V HA -0.308 3.807 4.120 -0.009 0.000 0.248 124 V C 2.789 178.723 176.094 -0.266 0.000 1.053 124 V CA 1.930 64.051 62.300 -0.298 0.000 1.027 124 V CB -1.587 30.111 31.823 -0.208 0.000 0.646 124 V HN 0.407 nan 8.190 nan 0.000 0.447 125 A N 0.595 123.256 122.820 -0.265 0.000 1.933 125 A HA -0.207 4.108 4.320 -0.009 0.000 0.218 125 A C 2.538 179.875 177.584 -0.411 0.000 1.175 125 A CA 2.202 54.117 52.037 -0.203 0.000 0.628 125 A CB -0.755 18.150 19.000 -0.159 0.000 0.814 125 A HN 0.703 nan 8.150 nan 0.000 0.444 126 S N -0.353 114.901 115.700 -0.743 0.000 2.399 126 S HA -0.144 4.321 4.470 -0.009 0.000 0.231 126 S C 1.676 175.739 174.600 -0.895 0.000 1.022 126 S CA 1.966 59.313 58.200 -1.422 0.000 0.983 126 S CB -0.944 61.772 63.200 -0.807 0.000 0.803 126 S HN 0.814 nan 8.310 nan 0.000 0.480 127 T N -3.700 110.535 114.554 -0.532 0.000 3.023 127 T HA 0.252 4.597 4.350 -0.009 0.000 0.253 127 T C 0.262 174.809 174.700 -0.255 0.000 1.038 127 T CA -0.559 61.309 62.100 -0.386 0.000 0.962 127 T CB -0.669 67.956 68.868 -0.404 0.000 1.018 127 T HN 0.319 nan 8.240 nan 0.000 0.521 128 Y N 3.538 123.657 120.300 -0.303 0.000 2.754 128 Y HA 0.297 4.842 4.550 -0.009 0.000 0.349 128 Y C 0.913 176.726 175.900 -0.145 0.000 1.179 128 Y CA -0.482 57.502 58.100 -0.193 0.000 1.538 128 Y CB -0.719 37.654 38.460 -0.145 0.000 1.200 128 Y HN 0.260 nan 8.280 nan 0.000 0.522 129 M N 5.562 124.886 119.600 -0.460 0.000 2.461 129 M HA -0.433 4.042 4.480 -0.009 0.000 0.203 129 M C 0.638 176.839 176.300 -0.166 0.000 0.428 129 M CA 1.176 56.289 55.300 -0.313 0.000 0.509 129 M CB -0.989 31.437 32.600 -0.290 0.000 1.851 129 M HN 0.868 nan 8.290 nan 0.000 0.834 130 R N -2.861 117.528 120.500 -0.184 0.000 3.989 130 R HA -0.112 4.223 4.340 -0.009 0.000 0.377 130 R C 0.413 176.592 176.300 -0.202 0.000 1.158 130 R CA 0.853 56.852 56.100 -0.168 0.000 1.035 130 R CB -2.345 27.897 30.300 -0.097 0.000 1.557 130 R HN 1.303 nan 8.270 nan 0.000 0.551 131 G N -0.804 107.873 108.800 -0.204 0.000 2.957 131 G HA2 0.275 4.230 3.960 -0.009 0.000 0.636 131 G HA3 0.275 4.230 3.960 -0.009 0.000 0.636 131 G C -0.639 174.369 174.900 0.179 0.000 1.401 131 G CA -0.501 44.480 45.100 -0.197 0.000 0.941 131 G HN 0.781 nan 8.290 nan 0.000 0.610 132 V N -0.499 119.602 119.914 0.312 0.000 3.114 132 V HA 0.889 5.003 4.120 -0.009 0.000 0.308 132 V C 0.323 176.725 176.094 0.512 0.000 1.168 132 V CA -1.703 60.806 62.300 0.349 0.000 1.015 132 V CB 1.785 33.752 31.823 0.240 0.000 1.050 132 V HN 1.009 nan 8.190 nan 0.000 0.433 133 R N 1.417 122.131 120.500 0.356 0.000 2.641 133 R HA 0.611 4.945 4.340 -0.009 0.000 0.269 133 R C -0.910 175.641 176.300 0.418 0.000 1.074 133 R CA 0.015 56.317 56.100 0.337 0.000 1.133 133 R CB 0.645 31.050 30.300 0.175 0.000 1.029 133 R HN 0.981 nan 8.270 nan 0.000 0.488 134 Y N -1.856 118.542 120.300 0.164 0.000 2.656 134 Y HA 0.564 5.109 4.550 -0.009 0.000 0.334 134 Y C -1.494 174.482 175.900 0.127 0.000 1.179 134 Y CA -1.505 56.693 58.100 0.163 0.000 1.050 134 Y CB 0.777 39.351 38.460 0.189 0.000 1.308 134 Y HN 0.339 nan 8.280 nan 0.000 0.456 135 V N -0.047 119.873 119.914 0.010 0.000 2.914 135 V HA 0.657 4.771 4.120 -0.009 0.000 0.314 135 V C -1.078 175.003 176.094 -0.021 0.000 1.084 135 V CA -0.952 61.278 62.300 -0.117 0.000 0.963 135 V CB 2.028 33.940 31.823 0.149 0.000 1.025 135 V HN 0.880 nan 8.190 nan 0.000 0.432 136 Q N 1.667 121.406 119.800 -0.101 0.000 2.257 136 Q HA 0.610 4.945 4.340 -0.009 0.000 0.255 136 Q C -0.915 175.103 176.000 0.031 0.000 0.920 136 Q CA -0.407 55.386 55.803 -0.016 0.000 0.927 136 Q CB 2.226 30.927 28.738 -0.062 0.000 1.229 136 Q HN 0.784 nan 8.270 nan 0.000 0.433 137 V N 4.959 124.857 119.914 -0.027 0.000 2.361 137 V HA 0.180 4.295 4.120 -0.009 0.000 0.252 137 V C -2.176 173.707 176.094 -0.351 0.000 0.986 137 V CA -1.419 60.819 62.300 -0.103 0.000 1.033 137 V CB 0.968 32.662 31.823 -0.214 0.000 1.282 137 V HN 0.577 nan 8.190 nan 0.000 0.514 138 P HA 0.042 nan 4.420 nan 0.000 0.261 138 P C 0.773 177.776 177.300 -0.496 0.000 1.183 138 P CA 0.582 63.504 63.100 -0.296 0.000 0.761 138 P CB 1.022 32.622 31.700 -0.167 0.000 0.785 139 T N -1.377 112.833 114.554 -0.572 0.000 3.044 139 T HA 0.118 4.462 4.350 -0.009 0.000 0.260 139 T C 0.732 175.276 174.700 -0.259 0.000 1.019 139 T CA 0.031 61.713 62.100 -0.696 0.000 0.921 139 T CB -0.360 67.957 68.868 -0.918 0.000 1.053 139 T HN 0.520 nan 8.240 nan 0.000 0.533 140 T N -0.257 114.184 114.554 -0.188 0.000 2.940 140 T HA 0.616 4.960 4.350 -0.009 0.000 0.288 140 T C 0.928 175.553 174.700 -0.124 0.000 1.033 140 T CA -0.937 61.102 62.100 -0.102 0.000 1.033 140 T CB 1.798 70.614 68.868 -0.086 0.000 1.079 140 T HN -0.045 nan 8.240 nan 0.000 0.496 141 L N 1.952 123.082 121.223 -0.155 0.000 2.046 141 L HA 0.126 4.460 4.340 -0.009 0.000 0.208 141 L C 2.220 178.975 176.870 -0.192 0.000 1.077 141 L CA 1.659 56.348 54.840 -0.253 0.000 0.747 141 L CB -1.278 40.475 42.059 -0.510 0.000 0.896 141 L HN 0.860 nan 8.230 nan 0.000 0.432 142 L N -0.587 120.550 121.223 -0.144 0.000 2.083 142 L HA -0.144 4.190 4.340 -0.009 0.000 0.209 142 L C 2.428 179.252 176.870 -0.077 0.000 1.083 142 L CA 1.684 56.472 54.840 -0.087 0.000 0.752 142 L CB -0.489 41.547 42.059 -0.038 0.000 0.899 142 L HN 0.333 nan 8.230 nan 0.000 0.433 143 A N -0.314 122.450 122.820 -0.093 0.000 1.898 143 A HA -0.204 4.110 4.320 -0.009 0.000 0.216 143 A C 2.235 179.761 177.584 -0.097 0.000 1.181 143 A CA 1.846 53.828 52.037 -0.092 0.000 0.620 143 A CB -0.530 18.400 19.000 -0.117 0.000 0.819 143 A HN 0.521 nan 8.150 nan 0.000 0.442 144 M N -0.211 119.319 119.600 -0.116 0.000 2.149 144 M HA -0.149 4.325 4.480 -0.009 0.000 0.261 144 M C 1.908 178.147 176.300 -0.102 0.000 1.064 144 M CA 2.030 57.262 55.300 -0.112 0.000 1.102 144 M CB -0.325 32.199 32.600 -0.127 0.000 1.369 144 M HN 0.480 nan 8.290 nan 0.000 0.408 145 V N -4.509 115.344 119.914 -0.101 0.000 3.661 145 V HA 0.138 4.252 4.120 -0.009 0.000 0.271 145 V C 0.826 176.888 176.094 -0.053 0.000 1.315 145 V CA 0.969 63.218 62.300 -0.085 0.000 1.072 145 V CB 0.140 31.904 31.823 -0.099 0.000 0.830 145 V HN 0.260 nan 8.190 nan 0.000 0.443 146 D N 1.195 121.568 120.400 -0.045 0.000 3.106 146 D HA 0.045 4.680 4.640 -0.009 0.000 0.216 146 D C 2.198 178.484 176.300 -0.022 0.000 1.540 146 D CA 1.562 55.551 54.000 -0.019 0.000 1.389 146 D CB 0.356 41.164 40.800 0.013 0.000 1.080 146 D HN 0.338 nan 8.370 nan 0.000 0.270 147 S N 0.027 115.710 115.700 -0.028 0.000 2.402 147 S HA -0.199 4.266 4.470 -0.009 0.000 0.233 147 S C 2.022 176.611 174.600 -0.019 0.000 1.030 147 S CA 2.084 60.267 58.200 -0.029 0.000 1.003 147 S CB -0.886 62.288 63.200 -0.042 0.000 0.813 147 S HN 0.319 nan 8.310 nan 0.000 0.477 148 S N 0.883 116.564 115.700 -0.032 0.000 2.496 148 S HA 0.276 4.741 4.470 -0.009 0.000 0.224 148 S C 0.595 175.178 174.600 -0.027 0.000 0.996 148 S CA -0.333 57.851 58.200 -0.026 0.000 0.927 148 S CB -0.709 62.458 63.200 -0.056 0.000 0.774 148 S HN 0.579 nan 8.310 nan 0.000 0.524 149 I N 1.578 122.129 120.570 -0.031 0.000 2.353 149 I HA 0.594 4.759 4.170 -0.009 0.000 0.293 149 I C 1.284 177.392 176.117 -0.015 0.000 0.992 149 I CA 0.155 61.435 61.300 -0.033 0.000 1.268 149 I CB 1.363 39.339 38.000 -0.040 0.000 1.387 149 I HN 0.370 nan 8.210 nan 0.000 0.478 150 G N 3.555 112.348 108.800 -0.012 0.000 2.255 150 G HA2 -0.114 3.841 3.960 -0.009 0.000 0.196 150 G HA3 -0.114 3.841 3.960 -0.009 0.000 0.196 150 G C 0.978 175.891 174.900 0.022 0.000 0.998 150 G CA -0.171 44.929 45.100 -0.000 0.000 0.656 150 G HN 1.382 nan 8.290 nan 0.000 0.490 151 G N -0.162 108.668 108.800 0.050 0.000 2.212 151 G HA2 -0.313 3.641 3.960 -0.009 0.000 0.266 151 G HA3 -0.313 3.641 3.960 -0.009 0.000 0.266 151 G C 0.357 175.328 174.900 0.118 0.000 0.978 151 G CA 1.181 46.346 45.100 0.109 0.000 0.632 151 G HN 0.972 nan 8.290 nan 0.000 0.537 152 K N 1.550 121.988 120.400 0.063 0.000 2.382 152 K HA 0.391 4.706 4.320 -0.009 0.000 0.286 152 K C -0.113 176.502 176.600 0.025 0.000 1.062 152 K CA 0.491 56.795 56.287 0.028 0.000 1.000 152 K CB 0.561 33.059 32.500 -0.003 0.000 0.954 152 K HN 0.151 nan 8.250 nan 0.000 0.470 153 T N 1.240 115.795 114.554 0.001 0.000 2.908 153 T HA 0.768 5.112 4.350 -0.009 0.000 0.290 153 T C -1.300 173.272 174.700 -0.213 0.000 1.034 153 T CA -0.485 61.597 62.100 -0.029 0.000 1.010 153 T CB 1.688 70.600 68.868 0.073 0.000 1.068 153 T HN 0.723 nan 8.240 nan 0.000 0.481 154 A N 1.778 124.453 122.820 -0.242 0.000 2.519 154 A HA 0.555 4.869 4.320 -0.009 0.000 0.298 154 A C -1.964 175.512 177.584 -0.180 0.000 0.963 154 A CA -0.828 50.954 52.037 -0.425 0.000 0.624 154 A CB 0.006 18.803 19.000 -0.338 0.000 1.356 154 A HN 0.921 nan 8.150 nan 0.000 0.441 155 I N -1.542 118.939 120.570 -0.148 0.000 3.023 155 I HA 0.885 5.050 4.170 -0.009 0.000 0.312 155 I C -0.600 175.489 176.117 -0.047 0.000 1.056 155 I CA -0.744 60.549 61.300 -0.012 0.000 1.033 155 I CB 1.235 39.302 38.000 0.111 0.000 1.233 155 I HN 0.447 nan 8.210 nan 0.000 0.462 156 D N 0.976 121.360 120.400 -0.026 0.000 2.326 156 D HA 0.567 5.201 4.640 -0.009 0.000 0.251 156 D C -0.563 175.727 176.300 -0.016 0.000 1.023 156 D CA -0.199 53.781 54.000 -0.034 0.000 0.966 156 D CB 1.806 42.585 40.800 -0.035 0.000 1.156 156 D HN 0.681 nan 8.370 nan 0.000 0.494 157 T N 0.222 114.764 114.554 -0.020 0.000 2.916 157 T HA 0.358 4.702 4.350 -0.009 0.000 0.292 157 T C -1.900 172.794 174.700 -0.011 0.000 1.064 157 T CA -1.329 60.765 62.100 -0.011 0.000 1.011 157 T CB 2.062 70.923 68.868 -0.012 0.000 1.152 157 T HN 0.018 nan 8.240 nan 0.000 0.510 158 P HA 0.138 nan 4.420 nan 0.000 0.228 158 P C 0.589 177.886 177.300 -0.005 0.000 1.151 158 P CA 0.769 63.866 63.100 -0.004 0.000 0.770 158 P CB 0.103 31.803 31.700 -0.000 0.000 0.786 159 L N -1.855 119.363 121.223 -0.008 0.000 2.791 159 L HA 0.475 4.809 4.340 -0.009 0.000 0.239 159 L C 0.757 177.617 176.870 -0.016 0.000 1.203 159 L CA -0.407 54.428 54.840 -0.007 0.000 1.002 159 L CB -0.244 41.812 42.059 -0.005 0.000 1.295 159 L HN -0.006 nan 8.230 nan 0.000 0.504 160 G N -0.345 108.441 108.800 -0.023 0.000 2.337 160 G HA2 0.039 3.994 3.960 -0.009 0.000 0.310 160 G HA3 0.039 3.994 3.960 -0.009 0.000 0.310 160 G C -1.493 173.378 174.900 -0.048 0.000 1.534 160 G CA -1.002 44.076 45.100 -0.037 0.000 0.982 160 G HN -0.190 nan 8.290 nan 0.000 0.672 161 K N 1.211 121.573 120.400 -0.064 0.000 2.144 161 K HA 0.394 4.709 4.320 -0.009 0.000 0.270 161 K C 0.608 177.153 176.600 -0.091 0.000 1.005 161 K CA -0.691 55.550 56.287 -0.077 0.000 0.932 161 K CB 0.622 33.066 32.500 -0.095 0.000 1.021 161 K HN 0.668 nan 8.250 nan 0.000 0.462 162 N N 1.843 120.485 118.700 -0.097 0.000 2.705 162 N HA -0.212 4.522 4.740 -0.009 0.000 0.255 162 N C 0.499 175.934 175.510 -0.125 0.000 1.008 162 N CA 0.424 53.400 53.050 -0.122 0.000 0.742 162 N CB -1.123 37.289 38.487 -0.125 0.000 0.906 162 N HN 0.505 nan 8.380 nan 0.000 0.541 163 L N -1.019 120.139 121.223 -0.108 0.000 2.202 163 L HA 0.131 4.466 4.340 -0.009 0.000 0.205 163 L C 0.794 177.592 176.870 -0.121 0.000 1.083 163 L CA 0.773 55.557 54.840 -0.093 0.000 0.790 163 L CB 0.048 42.071 42.059 -0.059 0.000 0.942 163 L HN 0.153 nan 8.230 nan 0.000 0.452 164 I N 0.294 120.771 120.570 -0.155 0.000 2.378 164 I HA 0.636 4.801 4.170 -0.009 0.000 0.291 164 I C 0.395 176.130 176.117 -0.636 0.000 0.992 164 I CA -0.196 60.979 61.300 -0.209 0.000 1.154 164 I CB 0.606 38.598 38.000 -0.013 0.000 1.315 164 I HN 0.051 nan 8.210 nan 0.000 0.448 165 G N 3.760 112.075 108.800 -0.809 0.000 2.435 165 G HA2 0.819 4.773 3.960 -0.009 0.000 0.296 165 G HA3 0.819 4.773 3.960 -0.009 0.000 0.296 165 G C -2.051 172.481 174.900 -0.614 0.000 1.240 165 G CA 0.120 44.395 45.100 -1.375 0.000 0.872 165 G HN 0.887 nan 8.290 nan 0.000 0.480 166 A N -1.380 121.240 122.820 -0.333 0.000 2.586 166 A HA 0.662 4.977 4.320 -0.009 0.000 0.291 166 A C -1.977 175.654 177.584 0.078 0.000 1.062 166 A CA -0.539 51.485 52.037 -0.022 0.000 0.666 166 A CB 1.132 20.206 19.000 0.125 0.000 1.281 166 A HN 1.018 nan 8.150 nan 0.000 0.421 167 I N 1.614 122.270 120.570 0.144 0.000 2.301 167 I HA 0.331 4.496 4.170 -0.009 0.000 0.292 167 I C -0.572 175.765 176.117 0.367 0.000 1.046 167 I CA -0.017 61.391 61.300 0.181 0.000 1.282 167 I CB 0.266 38.338 38.000 0.120 0.000 1.409 167 I HN 0.545 nan 8.210 nan 0.000 0.484 168 W N 7.423 128.782 121.300 0.097 0.000 2.631 168 W HA 0.320 4.975 4.660 -0.010 0.000 0.321 168 W C -0.884 175.792 176.519 0.263 0.000 1.004 168 W CA -0.870 56.570 57.345 0.157 0.000 1.291 168 W CB 1.588 31.122 29.460 0.125 0.000 1.300 168 W HN 0.350 nan 8.180 nan 0.000 0.422 169 Q N 5.697 125.414 119.800 -0.138 0.000 2.332 169 Q HA 0.230 4.564 4.340 -0.009 0.000 0.263 169 Q C -1.960 173.879 176.000 -0.268 0.000 0.979 169 Q CA -1.553 54.161 55.803 -0.148 0.000 0.885 169 Q CB 0.817 29.431 28.738 -0.205 0.000 1.218 169 Q HN 0.252 nan 8.270 nan 0.000 0.405 170 P HA 0.153 nan 4.420 nan 0.000 0.282 170 P C 0.067 177.097 177.300 -0.450 0.000 1.249 170 P CA -0.260 62.328 63.100 -0.852 0.000 0.806 170 P CB 0.979 32.142 31.700 -0.896 0.000 0.984 171 T N 0.800 115.133 114.554 -0.369 0.000 2.821 171 T HA -0.035 4.309 4.350 -0.009 0.000 0.267 171 T C 0.697 175.273 174.700 -0.206 0.000 1.046 171 T CA 1.408 63.385 62.100 -0.206 0.000 1.139 171 T CB -0.108 68.704 68.868 -0.094 0.000 0.871 171 T HN 0.445 nan 8.240 nan 0.000 0.454 172 K N -0.183 120.053 120.400 -0.273 0.000 2.536 172 K HA 0.584 4.899 4.320 -0.009 0.000 0.269 172 K C -1.609 174.741 176.600 -0.418 0.000 0.965 172 K CA -0.664 55.404 56.287 -0.364 0.000 0.860 172 K CB 2.525 34.725 32.500 -0.500 0.000 1.423 172 K HN -0.030 nan 8.250 nan 0.000 0.438 173 I N 2.612 122.929 120.570 -0.422 0.000 2.448 173 I HA 0.257 4.421 4.170 -0.009 0.000 0.281 173 I C -1.311 174.645 176.117 -0.268 0.000 1.027 173 I CA -0.760 60.372 61.300 -0.280 0.000 1.111 173 I CB 0.861 38.756 38.000 -0.176 0.000 1.236 173 I HN 0.436 nan 8.210 nan 0.000 0.452 174 Y N 6.528 126.844 120.300 0.026 0.000 2.383 174 Y HA 0.444 4.989 4.550 -0.008 0.000 0.344 174 Y C 0.354 176.275 175.900 0.035 0.000 0.986 174 Y CA -0.543 57.595 58.100 0.064 0.000 1.175 174 Y CB 0.794 39.362 38.460 0.180 0.000 1.152 174 Y HN 0.378 nan 8.280 nan 0.000 0.511 175 I N 4.009 124.651 120.570 0.120 0.000 2.347 175 I HA 0.125 4.289 4.170 -0.009 0.000 0.283 175 I C -0.386 175.742 176.117 0.017 0.000 1.058 175 I CA -0.392 60.932 61.300 0.040 0.000 1.202 175 I CB 0.608 38.578 38.000 -0.051 0.000 1.386 175 I HN 0.528 nan 8.210 nan 0.000 0.475 176 D N 6.943 127.409 120.400 0.109 0.000 2.428 176 D HA 0.205 4.840 4.640 -0.009 0.000 0.221 176 D C 1.016 177.229 176.300 -0.147 0.000 1.123 176 D CA -0.257 53.713 54.000 -0.050 0.000 0.869 176 D CB 1.305 42.014 40.800 -0.151 0.000 1.032 176 D HN 0.443 nan 8.370 nan 0.000 0.506 177 L N 2.781 123.752 121.223 -0.420 0.000 2.349 177 L HA -0.121 4.214 4.340 -0.009 0.000 0.220 177 L C 1.941 178.678 176.870 -0.223 0.000 1.130 177 L CA 0.832 55.331 54.840 -0.568 0.000 0.791 177 L CB -0.089 41.113 42.059 -1.428 0.000 0.918 177 L HN 0.445 nan 8.230 nan 0.000 0.444 178 E N -0.418 119.730 120.200 -0.087 0.000 2.268 178 E HA -0.176 4.169 4.350 -0.009 0.000 0.195 178 E C 1.976 178.663 176.600 0.145 0.000 0.995 178 E CA 0.728 57.248 56.400 0.199 0.000 0.836 178 E CB -0.019 29.781 29.700 0.168 0.000 0.763 178 E HN 0.402 nan 8.360 nan 0.000 0.491 179 F N 0.723 120.690 119.950 0.029 0.000 2.202 179 F HA -0.146 4.375 4.527 -0.009 0.000 0.301 179 F C 1.913 177.794 175.800 0.136 0.000 1.082 179 F CA 0.879 58.831 58.000 -0.080 0.000 1.313 179 F CB -0.298 38.533 39.000 -0.283 0.000 1.024 179 F HN 0.010 nan 8.300 nan 0.000 0.495 180 L N -0.243 121.206 121.223 0.376 0.000 2.633 180 L HA -0.132 4.203 4.340 -0.009 0.000 0.235 180 L C 1.785 179.039 176.870 0.641 0.000 1.163 180 L CA 0.752 55.879 54.840 0.478 0.000 0.859 180 L CB -0.649 41.663 42.059 0.421 0.000 0.973 180 L HN 0.254 nan 8.230 nan 0.000 0.451 181 E N -0.263 120.267 120.200 0.549 0.000 2.216 181 E HA -0.108 4.236 4.350 -0.009 0.000 0.192 181 E C 1.772 178.524 176.600 0.253 0.000 0.988 181 E CA 1.564 58.196 56.400 0.386 0.000 0.834 181 E CB 0.158 30.069 29.700 0.352 0.000 0.772 181 E HN 0.521 nan 8.360 nan 0.000 0.479 182 T N -1.290 113.455 114.554 0.318 0.000 3.044 182 T HA 0.164 4.508 4.350 -0.009 0.000 0.260 182 T C 0.463 175.302 174.700 0.231 0.000 1.019 182 T CA -0.479 61.768 62.100 0.245 0.000 0.921 182 T CB 0.020 69.055 68.868 0.277 0.000 1.053 182 T HN -0.094 nan 8.240 nan 0.000 0.533 183 L N 3.529 124.915 121.223 0.272 0.000 2.462 183 L HA 0.406 4.740 4.340 -0.009 0.000 0.272 183 L C -2.518 174.473 176.870 0.203 0.000 1.166 183 L CA -1.760 53.220 54.840 0.233 0.000 0.880 183 L CB 0.125 42.348 42.059 0.273 0.000 1.142 183 L HN -0.082 nan 8.230 nan 0.000 0.473 184 P HA -0.037 nan 4.420 nan 0.000 0.264 184 P C 0.987 178.379 177.300 0.154 0.000 1.183 184 P CA -0.154 63.019 63.100 0.122 0.000 0.763 184 P CB 0.607 32.362 31.700 0.092 0.000 0.807 185 V N 3.981 123.967 119.914 0.121 0.000 2.313 185 V HA -0.310 3.804 4.120 -0.009 0.000 0.253 185 V C 2.442 178.637 176.094 0.168 0.000 1.070 185 V CA 2.229 64.605 62.300 0.128 0.000 1.057 185 V CB -0.859 31.002 31.823 0.064 0.000 0.653 185 V HN 0.654 nan 8.190 nan 0.000 0.450 186 R N -0.430 120.144 120.500 0.123 0.000 2.075 186 R HA -0.156 4.179 4.340 -0.009 0.000 0.232 186 R C 2.343 178.716 176.300 0.123 0.000 1.126 186 R CA 1.474 57.640 56.100 0.110 0.000 0.963 186 R CB -0.127 30.217 30.300 0.073 0.000 0.858 186 R HN 0.521 nan 8.270 nan 0.000 0.435 187 E N 0.109 120.385 120.200 0.125 0.000 2.072 187 E HA -0.207 4.137 4.350 -0.009 0.000 0.191 187 E C 1.689 178.363 176.600 0.122 0.000 0.985 187 E CA 0.980 57.441 56.400 0.102 0.000 0.801 187 E CB -0.435 29.319 29.700 0.089 0.000 0.750 187 E HN 0.301 nan 8.360 nan 0.000 0.452 188 F N 1.952 121.941 119.950 0.065 0.000 2.069 188 F HA -0.229 4.292 4.527 -0.010 0.000 0.298 188 F C 2.132 177.968 175.800 0.060 0.000 1.113 188 F CA 1.177 59.222 58.000 0.075 0.000 1.214 188 F CB -0.192 38.884 39.000 0.126 0.000 0.978 188 F HN -0.089 nan 8.300 nan 0.000 0.474 189 I N 0.675 121.490 120.570 0.409 0.000 2.208 189 I HA -0.344 3.821 4.170 -0.009 0.000 0.245 189 I C 2.223 178.396 176.117 0.093 0.000 1.097 189 I CA 1.784 63.255 61.300 0.284 0.000 1.363 189 I CB -1.923 36.207 38.000 0.217 0.000 1.051 189 I HN 0.287 nan 8.210 nan 0.000 0.413 190 N N 1.400 120.136 118.700 0.061 0.000 2.061 190 N HA -0.165 4.569 4.740 -0.009 0.000 0.193 190 N C 1.986 177.470 175.510 -0.043 0.000 1.030 190 N CA 2.047 55.104 53.050 0.011 0.000 0.856 190 N CB -0.534 37.970 38.487 0.028 0.000 1.023 190 N HN 0.346 nan 8.380 nan 0.000 0.424 191 G N -0.213 108.526 108.800 -0.102 0.000 2.448 191 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.219 191 G HA3 -0.191 3.764 3.960 -0.009 0.000 0.219 191 G C 1.349 176.122 174.900 -0.212 0.000 1.127 191 G CA 0.562 45.561 45.100 -0.168 0.000 0.766 191 G HN 0.232 nan 8.290 nan 0.000 0.552 192 M N 1.195 120.648 119.600 -0.244 0.000 2.358 192 M HA 0.044 4.519 4.480 -0.009 0.000 0.264 192 M C 2.857 179.030 176.300 -0.211 0.000 1.064 192 M CA 0.816 55.943 55.300 -0.289 0.000 1.093 192 M CB -0.994 31.437 32.600 -0.282 0.000 1.401 192 M HN 0.338 nan 8.290 nan 0.000 0.440 193 A N -0.066 122.680 122.820 -0.124 0.000 1.933 193 A HA -0.144 4.171 4.320 -0.009 0.000 0.218 193 A C 2.094 179.646 177.584 -0.054 0.000 1.175 193 A CA 1.383 53.367 52.037 -0.089 0.000 0.628 193 A CB -0.331 18.608 19.000 -0.101 0.000 0.814 193 A HN 0.377 nan 8.150 nan 0.000 0.444 194 E N -0.219 119.955 120.200 -0.043 0.000 2.112 194 E HA -0.054 4.291 4.350 -0.009 0.000 0.190 194 E C 2.245 178.829 176.600 -0.027 0.000 0.979 194 E CA 1.096 57.503 56.400 0.012 0.000 0.814 194 E CB -0.595 29.119 29.700 0.024 0.000 0.762 194 E HN 0.395 nan 8.360 nan 0.000 0.460 195 V N 1.756 121.604 119.914 -0.109 0.000 2.261 195 V HA -0.243 3.871 4.120 -0.009 0.000 0.246 195 V C 2.445 178.464 176.094 -0.124 0.000 1.047 195 V CA 1.560 63.772 62.300 -0.146 0.000 1.015 195 V CB -0.511 31.165 31.823 -0.245 0.000 0.642 195 V HN 0.188 nan 8.190 nan 0.000 0.446 196 I N -0.252 120.231 120.570 -0.144 0.000 2.286 196 I HA -0.240 3.925 4.170 -0.009 0.000 0.248 196 I C 2.602 178.792 176.117 0.122 0.000 1.115 196 I CA 1.646 62.895 61.300 -0.084 0.000 1.392 196 I CB -0.462 37.480 38.000 -0.096 0.000 1.065 196 I HN 0.298 nan 8.210 nan 0.000 0.418 197 K N 0.859 121.348 120.400 0.148 0.000 2.002 197 K HA -0.190 4.124 4.320 -0.009 0.000 0.209 197 K C 2.117 178.838 176.600 0.202 0.000 1.048 197 K CA 2.138 58.607 56.287 0.304 0.000 0.930 197 K CB -0.203 32.453 32.500 0.261 0.000 0.714 197 K HN 0.196 nan 8.250 nan 0.000 0.438 198 T N 1.053 115.650 114.554 0.072 0.000 2.635 198 T HA -0.201 4.144 4.350 -0.009 0.000 0.267 198 T C 1.882 176.504 174.700 -0.131 0.000 1.040 198 T CA 1.747 63.812 62.100 -0.057 0.000 1.156 198 T CB -0.409 68.413 68.868 -0.077 0.000 0.863 198 T HN 0.471 nan 8.240 nan 0.000 0.430 199 A N 1.468 124.263 122.820 -0.042 0.000 1.877 199 A HA 0.111 4.426 4.320 -0.009 0.000 0.216 199 A C 2.686 180.328 177.584 0.097 0.000 1.186 199 A CA 2.026 54.070 52.037 0.012 0.000 0.620 199 A CB -1.265 17.767 19.000 0.053 0.000 0.822 199 A HN 0.530 nan 8.150 nan 0.000 0.443 200 A N 0.373 123.324 122.820 0.219 0.000 1.986 200 A HA -0.147 4.168 4.320 -0.009 0.000 0.220 200 A C 1.962 179.399 177.584 -0.245 0.000 1.171 200 A CA 1.747 53.821 52.037 0.061 0.000 0.640 200 A CB -0.808 18.274 19.000 0.137 0.000 0.811 200 A HN 1.092 nan 8.150 nan 0.000 0.451 201 I N -3.547 116.898 120.570 -0.209 0.000 3.956 201 I HA 0.194 4.358 4.170 -0.009 0.000 0.333 201 I C 1.394 177.402 176.117 -0.181 0.000 1.302 201 I CA 0.954 62.101 61.300 -0.254 0.000 1.122 201 I CB 0.353 38.241 38.000 -0.186 0.000 1.013 201 I HN 0.260 nan 8.210 nan 0.000 0.405 202 S N -0.512 115.070 115.700 -0.197 0.000 2.930 202 S HA 0.224 4.689 4.470 -0.009 0.000 0.253 202 S C 0.720 175.269 174.600 -0.084 0.000 1.083 202 S CA 0.058 58.152 58.200 -0.177 0.000 0.836 202 S CB 0.360 63.254 63.200 -0.511 0.000 0.814 202 S HN 0.298 nan 8.310 nan 0.000 0.467 203 S N 0.604 116.263 115.700 -0.068 0.000 2.677 203 S HA 0.427 4.891 4.470 -0.009 0.000 0.283 203 S C 0.136 174.755 174.600 0.030 0.000 1.159 203 S CA -0.479 57.714 58.200 -0.012 0.000 1.001 203 S CB 1.791 64.992 63.200 0.002 0.000 1.032 203 S HN 0.290 nan 8.310 nan 0.000 0.487 204 E N 3.104 123.312 120.200 0.014 0.000 2.152 204 E HA -0.107 4.237 4.350 -0.009 0.000 0.192 204 E C 0.932 177.587 176.600 0.092 0.000 0.983 204 E CA 1.362 57.780 56.400 0.030 0.000 0.818 204 E CB 0.168 29.855 29.700 -0.020 0.000 0.758 204 E HN 0.768 nan 8.360 nan 0.000 0.467 205 E N 0.722 120.959 120.200 0.062 0.000 2.051 205 E HA -0.189 4.155 4.350 -0.009 0.000 0.192 205 E C 1.895 178.542 176.600 0.078 0.000 0.991 205 E CA 1.425 57.863 56.400 0.063 0.000 0.799 205 E CB -0.212 29.512 29.700 0.041 0.000 0.748 205 E HN 0.130 nan 8.360 nan 0.000 0.449 206 E N -0.120 120.121 120.200 0.068 0.000 2.077 206 E HA -0.178 4.167 4.350 -0.009 0.000 0.193 206 E C 1.691 178.334 176.600 0.073 0.000 0.989 206 E CA 0.910 57.340 56.400 0.050 0.000 0.800 206 E CB -0.390 29.321 29.700 0.019 0.000 0.746 206 E HN 0.281 nan 8.360 nan 0.000 0.452 207 F N 0.616 120.559 119.950 -0.010 0.000 2.134 207 F HA -0.188 4.334 4.527 -0.009 0.000 0.299 207 F C 2.190 178.011 175.800 0.036 0.000 1.097 207 F CA 2.004 60.009 58.000 0.008 0.000 1.264 207 F CB -0.643 38.353 39.000 -0.007 0.000 1.001 207 F HN 0.009 nan 8.300 nan 0.000 0.479 208 T N 0.298 115.016 114.554 0.274 0.000 2.788 208 T HA -0.160 4.185 4.350 -0.009 0.000 0.268 208 T C 2.188 176.937 174.700 0.081 0.000 1.044 208 T CA 1.273 63.484 62.100 0.184 0.000 1.139 208 T CB -0.746 68.206 68.868 0.140 0.000 0.867 208 T HN 0.356 nan 8.240 nan 0.000 0.454 209 A N 0.956 123.810 122.820 0.058 0.000 1.972 209 A HA 0.052 4.367 4.320 -0.009 0.000 0.219 209 A C 2.253 179.857 177.584 0.033 0.000 1.169 209 A CA 1.056 53.117 52.037 0.039 0.000 0.635 209 A CB -0.718 18.302 19.000 0.033 0.000 0.810 209 A HN 0.478 nan 8.150 nan 0.000 0.446 210 L N -0.907 120.310 121.223 -0.010 0.000 2.109 210 L HA -0.161 4.173 4.340 -0.009 0.000 0.207 210 L C 2.555 179.471 176.870 0.078 0.000 1.086 210 L CA 1.358 56.215 54.840 0.028 0.000 0.760 210 L CB -0.475 41.483 42.059 -0.168 0.000 0.910 210 L HN 0.461 nan 8.230 nan 0.000 0.437 211 E N 0.263 120.448 120.200 -0.025 0.000 2.051 211 E HA -0.248 4.097 4.350 -0.009 0.000 0.192 211 E C 1.918 178.516 176.600 -0.003 0.000 0.991 211 E CA 1.600 57.999 56.400 -0.001 0.000 0.799 211 E CB -0.060 29.676 29.700 0.059 0.000 0.748 211 E HN 0.613 nan 8.360 nan 0.000 0.449 212 E N 0.427 120.637 120.200 0.018 0.000 2.358 212 E HA -0.072 4.272 4.350 -0.009 0.000 0.195 212 E C 1.194 177.795 176.600 0.002 0.000 1.010 212 E CA 0.615 57.021 56.400 0.009 0.000 0.856 212 E CB -0.209 29.505 29.700 0.023 0.000 0.795 212 E HN 0.296 nan 8.360 nan 0.000 0.504 213 N N 0.947 119.661 118.700 0.022 0.000 2.424 213 N HA 0.071 4.805 4.740 -0.009 0.000 0.178 213 N C 1.842 177.339 175.510 -0.022 0.000 1.060 213 N CA 0.394 53.471 53.050 0.044 0.000 0.901 213 N CB 0.074 38.630 38.487 0.114 0.000 0.979 213 N HN 0.172 nan 8.380 nan 0.000 0.451 214 A N 2.393 125.108 122.820 -0.175 0.000 1.870 214 A HA -0.334 3.981 4.320 -0.009 0.000 0.219 214 A C 2.099 179.468 177.584 -0.358 0.000 1.224 214 A CA 2.361 54.035 52.037 -0.606 0.000 0.650 214 A CB -0.893 17.727 19.000 -0.633 0.000 0.836 214 A HN 0.520 nan 8.150 nan 0.000 0.454 215 E N -0.597 119.485 120.200 -0.196 0.000 2.058 215 E HA -0.161 4.183 4.350 -0.009 0.000 0.194 215 E C 1.770 178.329 176.600 -0.069 0.000 0.997 215 E CA 2.371 58.701 56.400 -0.118 0.000 0.801 215 E CB -1.106 28.549 29.700 -0.074 0.000 0.746 215 E HN 0.465 nan 8.360 nan 0.000 0.450 216 T N 0.796 115.328 114.554 -0.036 0.000 2.737 216 T HA -0.037 4.307 4.350 -0.009 0.000 0.265 216 T C 1.922 176.643 174.700 0.036 0.000 1.038 216 T CA 1.509 63.613 62.100 0.006 0.000 1.144 216 T CB -0.311 68.575 68.868 0.029 0.000 0.866 216 T HN 0.153 nan 8.240 nan 0.000 0.434 217 I N 0.733 121.338 120.570 0.059 0.000 2.127 217 I HA -0.158 4.006 4.170 -0.009 0.000 0.241 217 I C 2.449 178.602 176.117 0.059 0.000 1.075 217 I CA 1.299 62.681 61.300 0.136 0.000 1.334 217 I CB -0.418 37.743 38.000 0.268 0.000 1.040 217 I HN 0.188 nan 8.210 nan 0.000 0.405 218 L N 0.672 121.892 121.223 -0.005 0.000 2.079 218 L HA -0.276 4.059 4.340 -0.009 0.000 0.210 218 L C 2.692 179.529 176.870 -0.054 0.000 1.081 218 L CA 1.579 56.396 54.840 -0.038 0.000 0.752 218 L CB -0.452 41.571 42.059 -0.060 0.000 0.896 218 L HN 0.289 nan 8.230 nan 0.000 0.433 219 K N -0.053 120.321 120.400 -0.042 0.000 2.032 219 K HA -0.219 4.095 4.320 -0.009 0.000 0.209 219 K C 2.048 178.608 176.600 -0.067 0.000 1.048 219 K CA 1.510 57.770 56.287 -0.046 0.000 0.927 219 K CB -0.108 32.373 32.500 -0.033 0.000 0.712 219 K HN 0.306 nan 8.250 nan 0.000 0.441 220 A N 0.535 123.324 122.820 -0.051 0.000 1.933 220 A HA -0.109 4.206 4.320 -0.009 0.000 0.218 220 A C 2.203 179.645 177.584 -0.237 0.000 1.175 220 A CA 1.605 53.568 52.037 -0.123 0.000 0.628 220 A CB -0.495 18.514 19.000 0.014 0.000 0.814 220 A HN 0.202 nan 8.150 nan 0.000 0.444 221 V N -0.452 119.359 119.914 -0.171 0.000 2.379 221 V HA -0.170 3.945 4.120 -0.009 0.000 0.245 221 V C 2.484 178.484 176.094 -0.155 0.000 1.044 221 V CA 2.080 64.235 62.300 -0.242 0.000 1.036 221 V CB -0.649 30.940 31.823 -0.390 0.000 0.664 221 V HN 0.529 nan 8.190 nan 0.000 0.453 222 R N -0.018 120.418 120.500 -0.107 0.000 2.280 222 R HA 0.096 4.431 4.340 -0.009 0.000 0.195 222 R C 1.009 177.266 176.300 -0.072 0.000 0.935 222 R CA -0.239 55.820 56.100 -0.069 0.000 1.033 222 R CB 0.027 30.300 30.300 -0.044 0.000 0.964 222 R HN 0.599 nan 8.270 nan 0.000 0.489 223 R N 1.531 121.974 120.500 -0.094 0.000 2.784 223 R HA 0.045 4.379 4.340 -0.009 0.000 0.266 223 R C -0.328 175.920 176.300 -0.087 0.000 1.044 223 R CA -0.112 55.936 56.100 -0.087 0.000 1.151 223 R CB 0.353 30.593 30.300 -0.100 0.000 1.037 223 R HN -0.061 nan 8.270 nan 0.000 0.478 224 E N 1.441 121.600 120.200 -0.069 0.000 2.174 224 E HA 0.204 4.549 4.350 -0.009 0.000 0.282 224 E C -1.101 175.456 176.600 -0.073 0.000 0.992 224 E CA -0.889 55.474 56.400 -0.062 0.000 0.803 224 E CB 1.259 30.932 29.700 -0.045 0.000 1.090 224 E HN 0.433 nan 8.360 nan 0.000 0.396 225 V N 4.907 124.772 119.914 -0.081 0.000 2.348 225 V HA 0.103 4.217 4.120 -0.009 0.000 0.270 225 V C 0.406 176.458 176.094 -0.071 0.000 1.037 225 V CA -0.509 61.738 62.300 -0.088 0.000 0.872 225 V CB 1.104 32.860 31.823 -0.112 0.000 1.002 225 V HN 0.787 nan 8.190 nan 0.000 0.464 226 T N 8.873 123.390 114.554 -0.062 0.000 2.937 226 T HA 0.101 4.445 4.350 -0.009 0.000 0.316 226 T C -2.032 172.632 174.700 -0.059 0.000 1.079 226 T CA -0.256 61.813 62.100 -0.052 0.000 1.131 226 T CB 0.445 69.288 68.868 -0.042 0.000 1.000 226 T HN 0.569 nan 8.240 nan 0.000 0.549 227 P HA 0.106 nan 4.420 nan 0.000 0.262 227 P C 0.910 178.174 177.300 -0.060 0.000 1.182 227 P CA 0.502 63.569 63.100 -0.056 0.000 0.761 227 P CB 0.308 31.984 31.700 -0.041 0.000 0.795 228 G N 1.802 110.552 108.800 -0.082 0.000 2.225 228 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.254 228 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.254 228 G C 0.108 174.946 174.900 -0.104 0.000 0.988 228 G CA -0.152 44.899 45.100 -0.081 0.000 0.625 228 G HN 0.591 nan 8.290 nan 0.000 0.527 229 E N 0.697 120.831 120.200 -0.110 0.000 2.280 229 E HA 0.523 4.868 4.350 -0.009 0.000 0.264 229 E C -0.403 176.087 176.600 -0.184 0.000 1.064 229 E CA -0.544 55.804 56.400 -0.087 0.000 0.900 229 E CB 0.779 30.446 29.700 -0.055 0.000 1.123 229 E HN 0.483 nan 8.360 nan 0.000 0.418 230 H N 1.081 120.125 119.070 -0.043 0.000 2.469 230 H HA 0.170 4.720 4.556 -0.010 0.000 0.342 230 H C 1.033 176.297 175.328 -0.107 0.000 1.115 230 H CA -0.339 55.684 56.048 -0.041 0.000 1.204 230 H CB 1.955 31.706 29.762 -0.018 0.000 1.492 230 H HN 0.513 nan 8.280 nan 0.000 0.499 231 R N 2.304 122.757 120.500 -0.078 0.000 2.133 231 R HA -0.152 4.182 4.340 -0.009 0.000 0.247 231 R C 0.280 176.254 176.300 -0.543 0.000 1.151 231 R CA 1.820 57.688 56.100 -0.386 0.000 0.971 231 R CB 0.080 30.008 30.300 -0.620 0.000 0.866 231 R HN 0.350 nan 8.270 nan 0.000 0.447 232 F N 1.110 121.097 119.950 0.062 0.000 2.639 232 F HA 0.267 4.788 4.527 -0.010 0.000 0.300 232 F C -0.177 175.573 175.800 -0.084 0.000 1.109 232 F CA -0.436 57.570 58.000 0.009 0.000 1.335 232 F CB 0.193 39.248 39.000 0.091 0.000 1.014 232 F HN -0.122 nan 8.300 nan 0.000 0.537 233 E N 0.388 120.601 120.200 0.021 0.000 2.480 233 E HA 0.296 4.640 4.350 -0.009 0.000 0.258 233 E C 1.303 177.898 176.600 -0.008 0.000 0.984 233 E CA 0.898 57.283 56.400 -0.026 0.000 0.930 233 E CB 0.296 29.995 29.700 -0.002 0.000 0.936 233 E HN 0.483 nan 8.360 nan 0.000 0.466 234 G N 2.950 111.736 108.800 -0.023 0.000 2.258 234 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.233 234 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.233 234 G C 0.856 175.769 174.900 0.021 0.000 1.006 234 G CA 0.346 45.445 45.100 -0.001 0.000 0.620 234 G HN 0.576 nan 8.290 nan 0.000 0.511 235 T N 0.130 114.714 114.554 0.050 0.000 3.516 235 T HA 0.450 4.795 4.350 -0.009 0.000 0.300 235 T C 1.374 176.134 174.700 0.101 0.000 0.995 235 T CA 0.998 63.149 62.100 0.085 0.000 0.982 235 T CB 0.109 69.053 68.868 0.128 0.000 1.199 235 T HN 0.292 nan 8.240 nan 0.000 0.481 236 E N 0.744 120.957 120.200 0.022 0.000 2.106 236 E HA -0.068 4.277 4.350 -0.009 0.000 0.192 236 E C 2.045 178.756 176.600 0.184 0.000 0.984 236 E CA 1.024 57.432 56.400 0.013 0.000 0.806 236 E CB 0.136 29.622 29.700 -0.356 0.000 0.750 236 E HN 0.419 nan 8.360 nan 0.000 0.458 237 E N 0.226 120.485 120.200 0.099 0.000 2.107 237 E HA -0.118 4.227 4.350 -0.009 0.000 0.191 237 E C 2.072 178.723 176.600 0.086 0.000 0.982 237 E CA 0.610 57.067 56.400 0.095 0.000 0.809 237 E CB -0.118 29.616 29.700 0.057 0.000 0.756 237 E HN 0.248 nan 8.360 nan 0.000 0.459 238 I N 0.956 121.575 120.570 0.082 0.000 2.142 238 I HA -0.243 3.921 4.170 -0.009 0.000 0.240 238 I C 2.435 178.597 176.117 0.076 0.000 1.078 238 I CA 0.746 62.091 61.300 0.075 0.000 1.343 238 I CB -0.669 37.381 38.000 0.082 0.000 1.046 238 I HN 0.070 nan 8.210 nan 0.000 0.405 239 L N 0.467 121.745 121.223 0.092 0.000 2.046 239 L HA -0.215 4.120 4.340 -0.009 0.000 0.208 239 L C 2.469 179.343 176.870 0.006 0.000 1.077 239 L CA 1.887 56.754 54.840 0.046 0.000 0.747 239 L CB -0.679 41.372 42.059 -0.014 0.000 0.896 239 L HN 0.186 nan 8.230 nan 0.000 0.432 240 K N -0.964 119.469 120.400 0.055 0.000 2.025 240 K HA -0.148 4.166 4.320 -0.009 0.000 0.207 240 K C 2.021 178.608 176.600 -0.022 0.000 1.049 240 K CA 1.287 57.569 56.287 -0.008 0.000 0.933 240 K CB -0.245 32.294 32.500 0.066 0.000 0.714 240 K HN 0.410 nan 8.250 nan 0.000 0.438 241 A N 1.053 123.877 122.820 0.008 0.000 1.933 241 A HA -0.160 4.155 4.320 -0.009 0.000 0.218 241 A C 2.101 179.672 177.584 -0.022 0.000 1.175 241 A CA 1.498 53.533 52.037 -0.003 0.000 0.628 241 A CB -0.420 18.589 19.000 0.015 0.000 0.814 241 A HN 0.216 nan 8.150 nan 0.000 0.444 242 R N -0.145 120.345 120.500 -0.017 0.000 2.062 242 R HA 0.049 4.384 4.340 -0.009 0.000 0.231 242 R C 1.971 178.224 176.300 -0.079 0.000 1.136 242 R CA 1.686 57.763 56.100 -0.038 0.000 0.948 242 R CB -0.627 29.667 30.300 -0.010 0.000 0.845 242 R HN 0.622 nan 8.270 nan 0.000 0.430 243 I N -0.093 120.421 120.570 -0.093 0.000 2.202 243 I HA -0.242 3.923 4.170 -0.009 0.000 0.242 243 I C 1.577 177.624 176.117 -0.118 0.000 1.091 243 I CA 0.829 62.051 61.300 -0.130 0.000 1.368 243 I CB -0.254 37.653 38.000 -0.156 0.000 1.058 243 I HN 0.088 nan 8.210 nan 0.000 0.410 244 L N 0.805 121.966 121.223 -0.105 0.000 2.201 244 L HA -0.107 4.227 4.340 -0.009 0.000 0.212 244 L C 2.630 179.439 176.870 -0.102 0.000 1.105 244 L CA 1.764 56.543 54.840 -0.102 0.000 0.775 244 L CB -1.222 40.784 42.059 -0.089 0.000 0.913 244 L HN 0.188 nan 8.230 nan 0.000 0.440 245 A N -1.821 120.948 122.820 -0.085 0.000 1.877 245 A HA -0.220 4.094 4.320 -0.009 0.000 0.216 245 A C 2.595 180.133 177.584 -0.077 0.000 1.186 245 A CA 1.927 53.917 52.037 -0.078 0.000 0.620 245 A CB -0.861 18.105 19.000 -0.056 0.000 0.822 245 A HN 0.389 nan 8.150 nan 0.000 0.443 246 S N -0.467 115.185 115.700 -0.081 0.000 2.343 246 S HA -0.077 4.387 4.470 -0.009 0.000 0.219 246 S C 2.273 176.840 174.600 -0.054 0.000 1.033 246 S CA 1.784 59.944 58.200 -0.066 0.000 1.014 246 S CB -0.618 62.528 63.200 -0.089 0.000 0.915 246 S HN 0.876 nan 8.310 nan 0.000 0.435 247 A N 2.039 124.807 122.820 -0.087 0.000 1.892 247 A HA -0.217 4.097 4.320 -0.009 0.000 0.218 247 A C 2.214 179.718 177.584 -0.133 0.000 1.188 247 A CA 2.156 54.136 52.037 -0.096 0.000 0.631 247 A CB -0.967 17.970 19.000 -0.106 0.000 0.822 247 A HN 0.671 nan 8.150 nan 0.000 0.447 248 R N -1.521 118.864 120.500 -0.192 0.000 2.091 248 R HA -0.230 4.104 4.340 -0.009 0.000 0.238 248 R C 2.293 178.283 176.300 -0.517 0.000 1.136 248 R CA 1.866 57.732 56.100 -0.390 0.000 0.959 248 R CB -0.552 29.489 30.300 -0.432 0.000 0.856 248 R HN 0.789 nan 8.270 nan 0.000 0.437 249 H N 0.661 119.522 119.070 -0.347 0.000 2.353 249 H HA -0.148 4.402 4.556 -0.009 0.000 0.300 249 H C 1.915 177.181 175.328 -0.105 0.000 1.090 249 H CA 2.132 58.047 56.048 -0.221 0.000 1.327 249 H CB 0.148 29.842 29.762 -0.114 0.000 1.383 249 H HN 0.149 nan 8.280 nan 0.000 0.508 250 K N 0.890 121.285 120.400 -0.009 0.000 2.057 250 K HA -0.025 4.289 4.320 -0.009 0.000 0.206 250 K C 2.318 178.886 176.600 -0.052 0.000 1.050 250 K CA 1.465 57.748 56.287 -0.007 0.000 0.935 250 K CB -0.470 32.036 32.500 0.010 0.000 0.715 250 K HN 0.209 nan 8.250 nan 0.000 0.439 251 A N 0.009 122.785 122.820 -0.073 0.000 1.902 251 A HA -0.142 4.172 4.320 -0.009 0.000 0.217 251 A C 2.002 179.642 177.584 0.094 0.000 1.181 251 A CA 1.441 53.467 52.037 -0.018 0.000 0.623 251 A CB -0.931 18.047 19.000 -0.038 0.000 0.818 251 A HN 0.439 nan 8.150 nan 0.000 0.443 252 Y N -0.219 120.005 120.300 -0.127 0.000 2.163 252 Y HA -0.111 4.433 4.550 -0.009 0.000 0.288 252 Y C 2.757 178.562 175.900 -0.159 0.000 1.136 252 Y CA 0.599 58.613 58.100 -0.144 0.000 1.147 252 Y CB -1.201 37.154 38.460 -0.175 0.000 0.987 252 Y HN 0.098 nan 8.280 nan 0.000 0.509 253 V N -0.855 119.029 119.914 -0.051 0.000 2.295 253 V HA -0.263 3.851 4.120 -0.009 0.000 0.246 253 V C 2.452 178.527 176.094 -0.032 0.000 1.049 253 V CA 1.620 63.874 62.300 -0.078 0.000 1.024 253 V CB -1.048 30.706 31.823 -0.115 0.000 0.648 253 V HN 0.183 nan 8.190 nan 0.000 0.447 254 V N 0.967 120.869 119.914 -0.021 0.000 2.343 254 V HA -0.212 3.902 4.120 -0.009 0.000 0.247 254 V C 2.621 178.707 176.094 -0.013 0.000 1.051 254 V CA 2.316 64.609 62.300 -0.013 0.000 1.036 254 V CB -0.682 31.134 31.823 -0.011 0.000 0.654 254 V HN 0.772 nan 8.190 nan 0.000 0.451 255 S N 0.433 116.128 115.700 -0.008 0.000 2.436 255 S HA 0.044 4.509 4.470 -0.009 0.000 0.228 255 S C 2.045 176.625 174.600 -0.033 0.000 1.014 255 S CA 0.899 59.088 58.200 -0.019 0.000 0.950 255 S CB -0.186 63.008 63.200 -0.011 0.000 0.784 255 S HN 0.517 nan 8.310 nan 0.000 0.504 256 A N 1.615 124.413 122.820 -0.037 0.000 1.877 256 A HA 0.100 4.415 4.320 -0.009 0.000 0.216 256 A C 0.962 178.523 177.584 -0.038 0.000 1.186 256 A CA 1.541 53.548 52.037 -0.051 0.000 0.620 256 A CB -0.566 18.401 19.000 -0.055 0.000 0.822 256 A HN 0.636 nan 8.150 nan 0.000 0.443 257 D N -3.143 117.240 120.400 -0.028 0.000 2.970 257 D HA 0.391 5.025 4.640 -0.009 0.000 0.230 257 D C 0.241 176.532 176.300 -0.015 0.000 1.276 257 D CA -0.374 53.613 54.000 -0.021 0.000 0.910 257 D CB 1.479 42.268 40.800 -0.019 0.000 1.590 257 D HN -0.015 nan 8.370 nan 0.000 0.551 258 E N 2.477 122.670 120.200 -0.012 0.000 2.072 258 E HA -0.029 4.316 4.350 -0.009 0.000 0.190 258 E C 0.445 177.044 176.600 -0.003 0.000 0.982 258 E CA 0.746 57.142 56.400 -0.006 0.000 0.803 258 E CB 0.114 29.812 29.700 -0.003 0.000 0.755 258 E HN 0.311 nan 8.360 nan 0.000 0.453 259 R N 1.341 121.839 120.500 -0.003 0.000 2.583 259 R HA -0.072 4.262 4.340 -0.009 0.000 0.274 259 R C 1.108 177.407 176.300 -0.001 0.000 0.998 259 R CA 0.909 57.008 56.100 -0.001 0.000 1.081 259 R CB 0.162 30.461 30.300 -0.002 0.000 0.940 259 R HN 0.430 nan 8.270 nan 0.000 0.413 260 E N 3.008 123.209 120.200 0.001 0.000 2.072 260 E HA -0.088 4.256 4.350 -0.009 0.000 0.190 260 E C 1.402 178.005 176.600 0.004 0.000 0.982 260 E CA 1.096 57.497 56.400 0.002 0.000 0.803 260 E CB -0.370 29.332 29.700 0.002 0.000 0.755 260 E HN 0.769 nan 8.360 nan 0.000 0.453 261 G N 1.386 110.189 108.800 0.004 0.000 2.527 261 G HA2 -0.120 3.835 3.960 -0.009 0.000 0.219 261 G HA3 -0.120 3.835 3.960 -0.009 0.000 0.219 261 G C 0.829 175.732 174.900 0.005 0.000 1.117 261 G CA 0.587 45.691 45.100 0.006 0.000 0.759 261 G HN 0.403 nan 8.290 nan 0.000 0.556 262 G N -0.202 108.600 108.800 0.003 0.000 2.546 262 G HA2 0.312 4.266 3.960 -0.009 0.000 0.239 262 G HA3 0.312 4.266 3.960 -0.009 0.000 0.239 262 G C 0.953 175.856 174.900 0.005 0.000 1.476 262 G CA -0.495 44.605 45.100 0.001 0.000 1.064 262 G HN -0.021 nan 8.290 nan 0.000 0.561 263 L N -0.029 121.196 121.223 0.003 0.000 2.456 263 L HA 0.029 4.364 4.340 -0.009 0.000 0.224 263 L C 2.882 179.763 176.870 0.018 0.000 1.148 263 L CA 0.937 55.784 54.840 0.010 0.000 0.825 263 L CB -1.150 40.912 42.059 0.005 0.000 0.937 263 L HN 0.501 nan 8.230 nan 0.000 0.450 264 R N -0.254 120.252 120.500 0.009 0.000 2.152 264 R HA -0.145 4.190 4.340 -0.009 0.000 0.232 264 R C 1.938 178.247 176.300 0.016 0.000 1.117 264 R CA 0.694 56.800 56.100 0.010 0.000 0.981 264 R CB -0.249 30.051 30.300 0.001 0.000 0.870 264 R HN 0.396 nan 8.270 nan 0.000 0.451 265 N N 1.130 119.841 118.700 0.019 0.000 2.205 265 N HA -0.122 4.612 4.740 -0.009 0.000 0.186 265 N C 1.580 177.117 175.510 0.045 0.000 1.015 265 N CA 1.059 54.124 53.050 0.025 0.000 0.862 265 N CB 0.025 38.529 38.487 0.028 0.000 0.986 265 N HN 0.248 nan 8.380 nan 0.000 0.429 266 L N 0.582 121.839 121.223 0.057 0.000 2.353 266 L HA -0.088 4.246 4.340 -0.009 0.000 0.220 266 L C 1.949 178.882 176.870 0.105 0.000 1.133 266 L CA 0.385 55.275 54.840 0.083 0.000 0.798 266 L CB -0.279 41.824 42.059 0.072 0.000 0.922 266 L HN 0.150 nan 8.230 nan 0.000 0.445 267 L N -0.483 120.781 121.223 0.069 0.000 2.465 267 L HA -0.108 4.226 4.340 -0.009 0.000 0.224 267 L C 1.025 177.872 176.870 -0.037 0.000 1.145 267 L CA 0.885 55.753 54.840 0.046 0.000 0.834 267 L CB -0.449 41.618 42.059 0.013 0.000 0.944 267 L HN 0.383 nan 8.230 nan 0.000 0.451 268 N N -1.187 117.497 118.700 -0.026 0.000 2.276 268 N HA -0.029 4.705 4.740 -0.009 0.000 0.212 268 N C -0.125 175.449 175.510 0.105 0.000 1.127 268 N CA -0.430 52.550 53.050 -0.117 0.000 0.834 268 N CB 0.219 38.651 38.487 -0.091 0.000 1.014 268 N HN 0.218 nan 8.380 nan 0.000 0.491 269 W N 1.113 122.434 121.300 0.036 0.000 2.251 269 W HA 0.244 4.898 4.660 -0.009 0.000 0.327 269 W C 1.257 177.851 176.519 0.126 0.000 1.361 269 W CA 1.021 58.404 57.345 0.063 0.000 1.234 269 W CB 0.203 29.689 29.460 0.043 0.000 1.212 269 W HN 0.251 nan 8.180 nan 0.000 0.557 270 G N 3.393 111.766 108.800 -0.712 0.000 2.179 270 G HA2 -0.415 3.540 3.960 -0.009 0.000 0.260 270 G HA3 -0.415 3.540 3.960 -0.009 0.000 0.260 270 G C 0.699 175.322 174.900 -0.462 0.000 0.977 270 G CA 0.731 45.372 45.100 -0.765 0.000 0.641 270 G HN 0.723 nan 8.290 nan 0.000 0.533 271 H N 0.188 119.027 119.070 -0.385 0.000 2.595 271 H HA 0.342 4.892 4.556 -0.009 0.000 0.265 271 H C 2.656 177.706 175.328 -0.464 0.000 0.953 271 H CA 1.279 57.023 56.048 -0.507 0.000 1.197 271 H CB 0.294 29.706 29.762 -0.584 0.000 1.438 271 H HN 0.397 nan 8.280 nan 0.000 0.531 272 S N 0.394 115.994 115.700 -0.166 0.000 2.343 272 S HA -0.103 4.361 4.470 -0.009 0.000 0.219 272 S C 1.975 176.517 174.600 -0.096 0.000 1.033 272 S CA 1.149 59.289 58.200 -0.099 0.000 1.014 272 S CB -0.004 63.162 63.200 -0.057 0.000 0.915 272 S HN 0.282 nan 8.310 nan 0.000 0.435 273 I N 1.605 122.093 120.570 -0.137 0.000 2.333 273 I HA -0.024 4.140 4.170 -0.009 0.000 0.246 273 I C 2.732 178.770 176.117 -0.132 0.000 1.106 273 I CA 1.207 62.434 61.300 -0.121 0.000 1.411 273 I CB -2.102 35.811 38.000 -0.145 0.000 1.082 273 I HN 0.355 nan 8.210 nan 0.000 0.420 274 G N 0.388 109.057 108.800 -0.219 0.000 2.469 274 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.219 274 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.219 274 G C 1.592 176.453 174.900 -0.066 0.000 1.150 274 G CA 0.871 45.825 45.100 -0.243 0.000 0.763 274 G HN 0.479 nan 8.290 nan 0.000 0.561 275 H N 0.078 119.093 119.070 -0.091 0.000 2.428 275 H HA 0.152 4.703 4.556 -0.009 0.000 0.296 275 H C 2.964 178.274 175.328 -0.030 0.000 1.062 275 H CA 0.329 56.367 56.048 -0.017 0.000 1.350 275 H CB 0.206 29.990 29.762 0.037 0.000 1.403 275 H HN 0.447 nan 8.280 nan 0.000 0.533 276 A N 1.229 124.097 122.820 0.081 0.000 1.877 276 A HA -0.147 4.167 4.320 -0.009 0.000 0.216 276 A C 2.348 179.934 177.584 0.004 0.000 1.186 276 A CA 1.234 53.286 52.037 0.025 0.000 0.620 276 A CB -0.683 18.315 19.000 -0.003 0.000 0.822 276 A HN 0.283 nan 8.150 nan 0.000 0.443 277 I N -0.574 119.983 120.570 -0.022 0.000 2.163 277 I HA -0.286 3.878 4.170 -0.009 0.000 0.243 277 I C 2.590 178.694 176.117 -0.022 0.000 1.085 277 I CA 1.945 63.221 61.300 -0.040 0.000 1.347 277 I CB -0.346 37.612 38.000 -0.070 0.000 1.044 277 I HN 0.566 nan 8.210 nan 0.000 0.408 278 E N 1.305 121.504 120.200 -0.003 0.000 2.153 278 E HA -0.234 4.111 4.350 -0.009 0.000 0.194 278 E C 2.194 178.800 176.600 0.011 0.000 0.988 278 E CA 1.165 57.573 56.400 0.013 0.000 0.811 278 E CB -0.025 29.711 29.700 0.059 0.000 0.746 278 E HN 0.490 nan 8.360 nan 0.000 0.466 279 A N 0.551 123.378 122.820 0.011 0.000 2.019 279 A HA -0.125 4.189 4.320 -0.009 0.000 0.219 279 A C 1.984 179.575 177.584 0.012 0.000 1.164 279 A CA 1.185 53.226 52.037 0.006 0.000 0.644 279 A CB -0.354 18.652 19.000 0.010 0.000 0.805 279 A HN 0.358 nan 8.150 nan 0.000 0.449 280 I N -1.199 119.375 120.570 0.007 0.000 2.512 280 I HA -0.038 4.126 4.170 -0.009 0.000 0.247 280 I C 1.967 178.085 176.117 0.001 0.000 1.094 280 I CA 0.515 61.818 61.300 0.005 0.000 1.427 280 I CB -0.304 37.689 38.000 -0.012 0.000 1.149 280 I HN 0.164 nan 8.210 nan 0.000 0.438 281 L N 0.266 121.485 121.223 -0.006 0.000 2.376 281 L HA -0.016 4.318 4.340 -0.009 0.000 0.219 281 L C 1.441 178.312 176.870 0.002 0.000 1.133 281 L CA 0.359 55.197 54.840 -0.004 0.000 0.816 281 L CB -0.730 41.321 42.059 -0.013 0.000 0.933 281 L HN 0.244 nan 8.230 nan 0.000 0.449 282 T N 1.079 115.636 114.554 0.005 0.000 2.900 282 T HA 0.106 4.451 4.350 -0.009 0.000 0.307 282 T C -1.335 173.368 174.700 0.006 0.000 1.065 282 T CA -1.180 60.925 62.100 0.007 0.000 1.105 282 T CB 1.046 69.918 68.868 0.007 0.000 0.979 282 T HN 0.045 nan 8.240 nan 0.000 0.544 283 P HA 0.116 nan 4.420 nan 0.000 0.255 283 P C 0.755 178.061 177.300 0.010 0.000 1.248 283 P CA 0.213 63.317 63.100 0.007 0.000 0.807 283 P CB 0.403 32.105 31.700 0.004 0.000 1.150 284 Q N 0.056 119.862 119.800 0.009 0.000 2.061 284 Q HA -0.045 4.289 4.340 -0.009 0.000 0.204 284 Q C 1.008 177.015 176.000 0.011 0.000 0.984 284 Q CA 1.170 56.979 55.803 0.010 0.000 0.846 284 Q CB -0.356 28.387 28.738 0.009 0.000 0.902 284 Q HN 0.273 nan 8.270 nan 0.000 0.421 285 I N 1.169 121.744 120.570 0.008 0.000 2.359 285 I HA 0.183 4.347 4.170 -0.009 0.000 0.294 285 I C 0.171 176.297 176.117 0.013 0.000 0.987 285 I CA -0.715 60.589 61.300 0.006 0.000 1.225 285 I CB 0.639 38.636 38.000 -0.005 0.000 1.366 285 I HN 0.114 nan 8.210 nan 0.000 0.466 286 L N 4.278 125.512 121.223 0.018 0.000 2.472 286 L HA 0.099 4.434 4.340 -0.009 0.000 0.260 286 L C 1.796 178.694 176.870 0.047 0.000 1.209 286 L CA -0.333 54.530 54.840 0.038 0.000 0.817 286 L CB 0.059 42.141 42.059 0.039 0.000 1.106 286 L HN 0.611 nan 8.230 nan 0.000 0.479 287 H N 1.247 120.304 119.070 -0.020 0.000 2.290 287 H HA -0.138 4.413 4.556 -0.009 0.000 0.298 287 H C 1.796 177.096 175.328 -0.047 0.000 1.087 287 H CA 2.079 58.114 56.048 -0.022 0.000 1.291 287 H CB -0.131 29.629 29.762 -0.003 0.000 1.369 287 H HN 0.760 nan 8.280 nan 0.000 0.492 288 G N -0.181 108.575 108.800 -0.073 0.000 2.422 288 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.218 288 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.218 288 G C 1.523 176.332 174.900 -0.151 0.000 1.146 288 G CA 0.783 45.793 45.100 -0.151 0.000 0.769 288 G HN 0.561 nan 8.290 nan 0.000 0.547 289 E N -0.406 119.741 120.200 -0.088 0.000 2.110 289 E HA -0.113 4.232 4.350 -0.009 0.000 0.193 289 E C 2.557 179.090 176.600 -0.113 0.000 0.988 289 E CA 1.018 57.376 56.400 -0.070 0.000 0.804 289 E CB -0.222 29.461 29.700 -0.029 0.000 0.745 289 E HN 0.436 nan 8.360 nan 0.000 0.458 290 C N 0.367 119.580 119.300 -0.145 0.000 2.457 290 C HA -0.043 4.411 4.460 -0.009 0.000 0.278 290 C C 2.733 177.565 174.990 -0.264 0.000 1.309 290 C CA 0.145 59.062 59.018 -0.167 0.000 1.735 290 C CB -0.512 27.150 27.740 -0.131 0.000 1.992 290 C HN 0.251 nan 8.230 nan 0.000 0.493 291 V N 1.481 121.155 119.914 -0.400 0.000 2.515 291 V HA -0.184 3.931 4.120 -0.009 0.000 0.250 291 V C 2.668 178.536 176.094 -0.377 0.000 1.058 291 V CA 2.029 64.010 62.300 -0.530 0.000 1.064 291 V CB -1.208 30.172 31.823 -0.738 0.000 0.675 291 V HN 0.593 nan 8.190 nan 0.000 0.461 292 A N 0.379 123.047 122.820 -0.254 0.000 1.865 292 A HA -0.198 4.117 4.320 -0.009 0.000 0.217 292 A C 2.164 179.646 177.584 -0.170 0.000 1.191 292 A CA 2.069 54.005 52.037 -0.169 0.000 0.623 292 A CB -0.561 18.384 19.000 -0.093 0.000 0.826 292 A HN 0.495 nan 8.150 nan 0.000 0.444 293 I N -0.242 120.235 120.570 -0.155 0.000 2.286 293 I HA -0.205 3.959 4.170 -0.009 0.000 0.248 293 I C 2.640 178.649 176.117 -0.181 0.000 1.115 293 I CA 1.074 62.294 61.300 -0.133 0.000 1.392 293 I CB -0.645 37.290 38.000 -0.107 0.000 1.065 293 I HN 0.414 nan 8.210 nan 0.000 0.418 294 G N 0.615 109.266 108.800 -0.249 0.000 2.422 294 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.218 294 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.218 294 G C 1.744 176.396 174.900 -0.414 0.000 1.146 294 G CA 0.403 45.320 45.100 -0.304 0.000 0.769 294 G HN 0.222 nan 8.290 nan 0.000 0.547 295 M N 0.063 119.363 119.600 -0.500 0.000 2.117 295 M HA -0.065 4.409 4.480 -0.009 0.000 0.262 295 M C 2.675 178.748 176.300 -0.378 0.000 1.065 295 M CA 0.967 55.810 55.300 -0.762 0.000 1.114 295 M CB -0.280 31.944 32.600 -0.626 0.000 1.361 295 M HN 0.126 nan 8.290 nan 0.000 0.408 296 V N 0.443 120.247 119.914 -0.184 0.000 2.295 296 V HA -0.254 3.861 4.120 -0.009 0.000 0.246 296 V C 2.395 178.454 176.094 -0.059 0.000 1.049 296 V CA 1.513 63.779 62.300 -0.056 0.000 1.024 296 V CB -0.784 31.019 31.823 -0.033 0.000 0.648 296 V HN 0.367 nan 8.190 nan 0.000 0.447 297 K N 0.563 120.899 120.400 -0.108 0.000 2.009 297 K HA -0.189 4.126 4.320 -0.009 0.000 0.210 297 K C 1.996 178.553 176.600 -0.072 0.000 1.049 297 K CA 1.699 57.934 56.287 -0.088 0.000 0.929 297 K CB -0.676 31.758 32.500 -0.111 0.000 0.714 297 K HN 0.589 nan 8.250 nan 0.000 0.440 298 E N 0.549 120.668 120.200 -0.135 0.000 2.204 298 E HA -0.117 4.227 4.350 -0.009 0.000 0.195 298 E C 1.944 178.622 176.600 0.130 0.000 0.990 298 E CA 0.917 57.278 56.400 -0.065 0.000 0.821 298 E CB -0.085 29.462 29.700 -0.255 0.000 0.750 298 E HN 0.319 nan 8.360 nan 0.000 0.477 299 A N 1.547 124.462 122.820 0.158 0.000 1.929 299 A HA -0.178 4.136 4.320 -0.009 0.000 0.216 299 A C 1.929 179.596 177.584 0.139 0.000 1.176 299 A CA 1.049 53.258 52.037 0.286 0.000 0.628 299 A CB -0.227 18.966 19.000 0.321 0.000 0.816 299 A HN 0.126 nan 8.150 nan 0.000 0.444 300 E N -0.520 119.727 120.200 0.079 0.000 2.077 300 E HA -0.191 4.153 4.350 -0.009 0.000 0.193 300 E C 1.943 178.584 176.600 0.068 0.000 0.989 300 E CA 1.203 57.637 56.400 0.056 0.000 0.800 300 E CB -0.302 29.411 29.700 0.021 0.000 0.746 300 E HN 0.506 nan 8.360 nan 0.000 0.452 301 L N 1.238 122.490 121.223 0.048 0.000 1.990 301 L HA -0.225 4.110 4.340 -0.009 0.000 0.213 301 L C 2.249 179.174 176.870 0.092 0.000 1.072 301 L CA 2.322 57.192 54.840 0.050 0.000 0.755 301 L CB -0.674 41.398 42.059 0.021 0.000 0.889 301 L HN 0.067 nan 8.230 nan 0.000 0.432 302 A N -0.728 122.137 122.820 0.074 0.000 1.972 302 A HA -0.222 4.092 4.320 -0.009 0.000 0.219 302 A C 2.532 180.117 177.584 0.002 0.000 1.169 302 A CA 1.689 53.737 52.037 0.018 0.000 0.635 302 A CB -0.682 18.336 19.000 0.031 0.000 0.810 302 A HN 0.516 nan 8.150 nan 0.000 0.446 303 R N -1.145 119.380 120.500 0.042 0.000 2.090 303 R HA -0.167 4.168 4.340 -0.009 0.000 0.228 303 R C 2.085 178.405 176.300 0.035 0.000 1.110 303 R CA 1.840 57.956 56.100 0.027 0.000 0.973 303 R CB -0.513 29.812 30.300 0.041 0.000 0.869 303 R HN 0.788 nan 8.270 nan 0.000 0.440 304 H N 0.294 119.350 119.070 -0.023 0.000 2.421 304 H HA -0.024 4.526 4.556 -0.009 0.000 0.298 304 H C 1.584 176.891 175.328 -0.035 0.000 1.087 304 H CA 1.568 57.603 56.048 -0.023 0.000 1.330 304 H CB -0.092 29.660 29.762 -0.016 0.000 1.388 304 H HN 0.142 nan 8.280 nan 0.000 0.526 305 L N -0.390 120.815 121.223 -0.030 0.000 2.612 305 L HA 0.193 4.528 4.340 -0.009 0.000 0.230 305 L C 1.441 178.230 176.870 -0.136 0.000 1.140 305 L CA 0.391 55.169 54.840 -0.104 0.000 0.896 305 L CB -0.013 42.002 42.059 -0.073 0.000 1.065 305 L HN 0.625 nan 8.230 nan 0.000 0.447 306 G N 0.583 109.313 108.800 -0.117 0.000 2.198 306 G HA2 -0.293 3.661 3.960 -0.009 0.000 0.260 306 G HA3 -0.293 3.661 3.960 -0.009 0.000 0.260 306 G C 0.639 175.482 174.900 -0.094 0.000 1.025 306 G CA 0.563 45.607 45.100 -0.094 0.000 0.769 306 G HN 0.456 nan 8.290 nan 0.000 0.507 307 I N -1.565 118.930 120.570 -0.126 0.000 3.790 307 I HA 0.329 4.494 4.170 -0.009 0.000 0.305 307 I C 0.759 176.828 176.117 -0.080 0.000 1.253 307 I CA -0.027 61.180 61.300 -0.155 0.000 1.355 307 I CB 0.400 38.164 38.000 -0.393 0.000 1.137 307 I HN 0.208 nan 8.210 nan 0.000 0.435 308 L N 1.331 122.516 121.223 -0.062 0.000 2.341 308 L HA 0.446 4.780 4.340 -0.009 0.000 0.278 308 L C -0.090 176.762 176.870 -0.030 0.000 1.005 308 L CA -0.595 54.220 54.840 -0.042 0.000 0.818 308 L CB 1.220 43.264 42.059 -0.026 0.000 1.259 308 L HN -0.157 nan 8.230 nan 0.000 0.418 309 K N 2.538 122.918 120.400 -0.033 0.000 2.382 309 K HA 0.346 4.661 4.320 -0.009 0.000 0.275 309 K C 1.245 177.834 176.600 -0.018 0.000 1.009 309 K CA 1.037 57.308 56.287 -0.026 0.000 0.970 309 K CB 1.134 33.615 32.500 -0.032 0.000 0.934 309 K HN 0.777 nan 8.250 nan 0.000 0.479 310 G N 1.914 110.709 108.800 -0.009 0.000 2.479 310 G HA2 -0.178 3.776 3.960 -0.009 0.000 0.220 310 G HA3 -0.178 3.776 3.960 -0.009 0.000 0.220 310 G C 1.039 175.939 174.900 0.002 0.000 1.115 310 G CA 0.931 46.032 45.100 0.002 0.000 0.757 310 G HN 0.459 nan 8.290 nan 0.000 0.560 311 V N 1.210 121.120 119.914 -0.008 0.000 2.427 311 V HA -0.080 4.035 4.120 -0.009 0.000 0.248 311 V C 3.222 179.303 176.094 -0.022 0.000 1.051 311 V CA 1.761 64.056 62.300 -0.009 0.000 1.048 311 V CB -0.793 31.021 31.823 -0.014 0.000 0.666 311 V HN 0.440 nan 8.190 nan 0.000 0.456 312 A N 0.089 122.881 122.820 -0.047 0.000 1.930 312 A HA -0.107 4.207 4.320 -0.009 0.000 0.217 312 A C 2.381 179.939 177.584 -0.044 0.000 1.175 312 A CA 1.828 53.809 52.037 -0.093 0.000 0.627 312 A CB -0.571 18.355 19.000 -0.123 0.000 0.815 312 A HN 0.346 nan 8.150 nan 0.000 0.443 313 V N 1.089 121.006 119.914 0.005 0.000 2.295 313 V HA -0.261 3.853 4.120 -0.009 0.000 0.246 313 V C 2.995 179.127 176.094 0.063 0.000 1.049 313 V CA 2.390 64.721 62.300 0.052 0.000 1.024 313 V CB -1.129 30.725 31.823 0.051 0.000 0.648 313 V HN 0.787 nan 8.190 nan 0.000 0.447 314 S N 0.606 116.333 115.700 0.046 0.000 2.370 314 S HA -0.260 4.205 4.470 -0.009 0.000 0.226 314 S C 2.055 176.708 174.600 0.088 0.000 1.033 314 S CA 1.514 59.749 58.200 0.057 0.000 1.011 314 S CB -0.533 62.691 63.200 0.041 0.000 0.852 314 S HN 0.560 nan 8.310 nan 0.000 0.457 315 R N 0.843 121.392 120.500 0.082 0.000 2.073 315 R HA 0.120 4.454 4.340 -0.009 0.000 0.234 315 R C 2.396 178.878 176.300 0.302 0.000 1.134 315 R CA 1.669 57.866 56.100 0.161 0.000 0.952 315 R CB -0.647 29.695 30.300 0.070 0.000 0.850 315 R HN 0.445 nan 8.270 nan 0.000 0.433 316 I N 0.392 121.101 120.570 0.231 0.000 2.264 316 I HA -0.285 3.880 4.170 -0.009 0.000 0.248 316 I C 2.191 178.472 176.117 0.273 0.000 1.111 316 I CA 1.214 62.731 61.300 0.361 0.000 1.382 316 I CB -0.202 37.967 38.000 0.282 0.000 1.060 316 I HN 0.006 nan 8.210 nan 0.000 0.418 317 V N 0.536 120.556 119.914 0.177 0.000 2.307 317 V HA -0.213 3.901 4.120 -0.009 0.000 0.245 317 V C 2.437 178.603 176.094 0.120 0.000 1.045 317 V CA 1.547 63.920 62.300 0.122 0.000 1.024 317 V CB -0.630 31.243 31.823 0.083 0.000 0.651 317 V HN 0.327 nan 8.190 nan 0.000 0.449 318 K N -0.502 119.976 120.400 0.129 0.000 2.148 318 K HA -0.089 4.226 4.320 -0.009 0.000 0.204 318 K C 2.222 178.891 176.600 0.115 0.000 1.050 318 K CA 1.433 57.782 56.287 0.105 0.000 0.942 318 K CB -1.251 31.306 32.500 0.095 0.000 0.724 318 K HN 0.541 nan 8.250 nan 0.000 0.446 319 C N 1.046 120.450 119.300 0.174 0.000 2.466 319 C HA 0.026 4.480 4.460 -0.009 0.000 0.278 319 C C 2.655 177.762 174.990 0.194 0.000 1.288 319 C CA 0.267 59.373 59.018 0.147 0.000 1.722 319 C CB -0.978 26.799 27.740 0.060 0.000 2.017 319 C HN 0.364 nan 8.230 nan 0.000 0.488 320 L N 1.221 122.547 121.223 0.171 0.000 2.017 320 L HA -0.077 4.257 4.340 -0.009 0.000 0.208 320 L C 3.028 179.982 176.870 0.140 0.000 1.073 320 L CA 1.733 56.663 54.840 0.149 0.000 0.745 320 L CB -0.912 41.205 42.059 0.098 0.000 0.894 320 L HN 0.398 nan 8.230 nan 0.000 0.432 321 A N 0.219 123.098 122.820 0.099 0.000 1.908 321 A HA -0.215 4.100 4.320 -0.009 0.000 0.218 321 A C 2.552 180.165 177.584 0.049 0.000 1.181 321 A CA 1.861 53.938 52.037 0.066 0.000 0.627 321 A CB -0.830 18.199 19.000 0.049 0.000 0.818 321 A HN 0.411 nan 8.150 nan 0.000 0.445 322 A N -1.833 121.004 122.820 0.027 0.000 1.986 322 A HA -0.141 4.173 4.320 -0.009 0.000 0.220 322 A C 1.874 179.360 177.584 -0.164 0.000 1.171 322 A CA 1.644 53.631 52.037 -0.083 0.000 0.640 322 A CB -0.705 18.213 19.000 -0.138 0.000 0.811 322 A HN 0.620 nan 8.150 nan 0.000 0.451 323 Y N -0.974 119.343 120.300 0.029 0.000 2.461 323 Y HA 0.354 4.898 4.550 -0.009 0.000 0.277 323 Y C 1.717 177.656 175.900 0.065 0.000 1.182 323 Y CA 0.299 58.432 58.100 0.056 0.000 1.276 323 Y CB 0.098 38.593 38.460 0.058 0.000 1.087 323 Y HN 0.460 nan 8.280 nan 0.000 0.519 324 G N 0.448 109.332 108.800 0.141 0.000 2.132 324 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.234 324 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.234 324 G C -0.171 174.785 174.900 0.095 0.000 0.989 324 G CA -0.148 45.014 45.100 0.103 0.000 0.676 324 G HN 0.234 nan 8.290 nan 0.000 0.522 325 L N 1.703 122.985 121.223 0.098 0.000 2.343 325 L HA 0.522 4.856 4.340 -0.009 0.000 0.275 325 L C -1.346 175.545 176.870 0.035 0.000 1.056 325 L CA -2.322 52.554 54.840 0.059 0.000 0.804 325 L CB 1.336 43.426 42.059 0.053 0.000 1.203 325 L HN -0.026 nan 8.230 nan 0.000 0.440 326 P HA 0.107 nan 4.420 nan 0.000 0.275 326 P C -0.226 177.069 177.300 -0.007 0.000 1.228 326 P CA -0.265 62.836 63.100 0.002 0.000 0.786 326 P CB 1.053 32.747 31.700 -0.010 0.000 0.927 327 T N -2.309 112.243 114.554 -0.002 0.000 3.200 327 T HA 0.312 4.657 4.350 -0.009 0.000 0.284 327 T C 0.322 175.013 174.700 -0.016 0.000 1.009 327 T CA -0.411 61.685 62.100 -0.007 0.000 0.907 327 T CB -0.248 68.629 68.868 0.016 0.000 1.120 327 T HN 0.535 nan 8.240 nan 0.000 0.534 328 S N -0.179 115.509 115.700 -0.019 0.000 2.552 328 S HA 0.517 4.982 4.470 -0.009 0.000 0.272 328 S C 0.121 174.707 174.600 -0.024 0.000 1.150 328 S CA -0.804 57.383 58.200 -0.021 0.000 0.849 328 S CB 0.875 64.070 63.200 -0.008 0.000 1.113 328 S HN 0.161 nan 8.310 nan 0.000 0.458 329 L N 2.722 123.928 121.223 -0.028 0.000 2.156 329 L HA 0.083 4.417 4.340 -0.009 0.000 0.208 329 L C 2.172 179.036 176.870 -0.010 0.000 1.095 329 L CA 0.955 55.779 54.840 -0.028 0.000 0.770 329 L CB -0.268 41.767 42.059 -0.040 0.000 0.914 329 L HN 0.689 nan 8.230 nan 0.000 0.439 330 K N -0.517 119.881 120.400 -0.003 0.000 2.283 330 K HA -0.102 4.212 4.320 -0.009 0.000 0.202 330 K C 0.539 177.142 176.600 0.006 0.000 1.048 330 K CA 0.114 56.405 56.287 0.007 0.000 0.948 330 K CB -0.244 32.261 32.500 0.008 0.000 0.742 330 K HN 0.229 nan 8.250 nan 0.000 0.458 331 D N 0.925 121.326 120.400 0.002 0.000 2.772 331 D HA -0.141 4.493 4.640 -0.009 0.000 0.227 331 D C 0.981 177.285 176.300 0.006 0.000 1.114 331 D CA 0.178 54.180 54.000 0.004 0.000 0.832 331 D CB 0.843 41.644 40.800 0.001 0.000 1.154 331 D HN 0.210 nan 8.370 nan 0.000 0.514 332 A N 6.319 129.144 122.820 0.008 0.000 1.873 332 A HA -0.240 4.074 4.320 -0.009 0.000 0.218 332 A C 2.224 179.813 177.584 0.009 0.000 1.193 332 A CA 1.293 53.335 52.037 0.009 0.000 0.629 332 A CB -0.278 18.727 19.000 0.009 0.000 0.826 332 A HN 0.711 nan 8.150 nan 0.000 0.447 333 R N -0.249 120.257 120.500 0.010 0.000 2.170 333 R HA -0.112 4.222 4.340 -0.009 0.000 0.242 333 R C 1.832 178.137 176.300 0.010 0.000 1.145 333 R CA 1.628 57.735 56.100 0.011 0.000 0.984 333 R CB -0.455 29.853 30.300 0.013 0.000 0.869 333 R HN 0.674 nan 8.270 nan 0.000 0.455 334 I N -0.473 120.101 120.570 0.007 0.000 2.500 334 I HA -0.172 3.992 4.170 -0.009 0.000 0.252 334 I C 2.321 178.442 176.117 0.007 0.000 1.142 334 I CA 0.658 61.961 61.300 0.005 0.000 1.451 334 I CB -0.169 37.830 38.000 -0.002 0.000 1.093 334 I HN 0.114 nan 8.210 nan 0.000 0.430 335 R N 1.547 122.053 120.500 0.010 0.000 2.092 335 R HA -0.164 4.171 4.340 -0.009 0.000 0.231 335 R C 2.081 178.389 176.300 0.013 0.000 1.119 335 R CA 1.398 57.506 56.100 0.014 0.000 0.970 335 R CB -0.182 30.127 30.300 0.015 0.000 0.864 335 R HN 0.388 nan 8.270 nan 0.000 0.440 336 K N 0.242 120.649 120.400 0.011 0.000 2.487 336 K HA 0.027 4.342 4.320 -0.009 0.000 0.192 336 K C 1.355 177.962 176.600 0.011 0.000 1.027 336 K CA 0.696 56.989 56.287 0.011 0.000 1.054 336 K CB 0.296 32.802 32.500 0.010 0.000 0.824 336 K HN 0.161 nan 8.250 nan 0.000 0.510 337 L N 0.788 122.017 121.223 0.011 0.000 2.425 337 L HA 0.055 4.389 4.340 -0.009 0.000 0.215 337 L C 1.799 178.675 176.870 0.011 0.000 1.065 337 L CA 0.795 55.642 54.840 0.011 0.000 0.842 337 L CB 0.339 42.404 42.059 0.011 0.000 1.033 337 L HN 0.353 nan 8.230 nan 0.000 0.474 338 T N -2.516 112.045 114.554 0.011 0.000 3.105 338 T HA 0.355 4.700 4.350 -0.009 0.000 0.253 338 T C 0.875 175.586 174.700 0.018 0.000 1.047 338 T CA 0.042 62.150 62.100 0.013 0.000 0.944 338 T CB -0.031 68.844 68.868 0.011 0.000 1.016 338 T HN 0.134 nan 8.240 nan 0.000 0.544 339 A N 0.808 123.638 122.820 0.016 0.000 2.573 339 A HA 0.397 4.712 4.320 -0.009 0.000 0.266 339 A C 1.722 179.318 177.584 0.019 0.000 1.007 339 A CA 0.729 52.776 52.037 0.017 0.000 0.878 339 A CB -1.320 17.688 19.000 0.013 0.000 0.886 339 A HN 1.617 nan 8.150 nan 0.000 0.507 340 G N 2.088 110.902 108.800 0.024 0.000 2.278 340 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.210 340 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.210 340 G C 0.293 175.217 174.900 0.040 0.000 1.000 340 G CA 0.218 45.333 45.100 0.025 0.000 0.635 340 G HN 0.746 nan 8.290 nan 0.000 0.495 341 K N 0.697 121.125 120.400 0.046 0.000 2.110 341 K HA 0.646 4.960 4.320 -0.009 0.000 0.263 341 K C -0.874 175.789 176.600 0.105 0.000 0.975 341 K CA -0.554 55.769 56.287 0.060 0.000 0.895 341 K CB 1.721 34.240 32.500 0.032 0.000 1.060 341 K HN 0.523 nan 8.250 nan 0.000 0.448 342 H N -0.674 118.396 119.070 0.001 0.000 2.771 342 H HA 0.333 4.883 4.556 -0.009 0.000 0.361 342 H C -1.391 173.938 175.328 0.002 0.000 1.108 342 H CA -0.486 55.561 56.048 -0.001 0.000 1.201 342 H CB 1.083 30.843 29.762 -0.003 0.000 1.681 342 H HN 0.480 nan 8.280 nan 0.000 0.534 343 C N 5.300 124.191 119.300 -0.682 0.000 2.206 343 C HA 0.449 4.904 4.460 -0.009 0.000 0.324 343 C C 0.244 174.825 174.990 -0.682 0.000 1.120 343 C CA -0.413 58.307 59.018 -0.497 0.000 1.546 343 C CB -1.741 25.852 27.740 -0.244 0.000 2.023 343 C HN 0.806 nan 8.230 nan 0.000 0.448 344 S N 2.316 117.722 115.700 -0.489 0.000 2.632 344 S HA 0.430 4.894 4.470 -0.009 0.000 0.267 344 S C 1.017 175.578 174.600 -0.064 0.000 1.276 344 S CA -0.626 57.483 58.200 -0.152 0.000 0.998 344 S CB 0.940 64.196 63.200 0.094 0.000 0.953 344 S HN 0.398 nan 8.310 nan 0.000 0.547 345 V N 1.114 121.025 119.914 -0.006 0.000 2.270 345 V HA -0.140 3.975 4.120 -0.009 0.000 0.245 345 V C 2.287 178.393 176.094 0.020 0.000 1.043 345 V CA 2.041 64.339 62.300 -0.003 0.000 1.014 345 V CB -0.965 30.860 31.823 0.005 0.000 0.645 345 V HN 0.879 nan 8.190 nan 0.000 0.447 346 D N -0.421 119.998 120.400 0.031 0.000 2.172 346 D HA -0.253 4.381 4.640 -0.009 0.000 0.196 346 D C 2.191 178.541 176.300 0.083 0.000 0.999 346 D CA 1.833 55.860 54.000 0.045 0.000 0.856 346 D CB -0.061 40.751 40.800 0.020 0.000 0.934 346 D HN 0.445 nan 8.370 nan 0.000 0.453 347 Q N 0.395 120.233 119.800 0.063 0.000 2.049 347 Q HA -0.004 4.330 4.340 -0.009 0.000 0.198 347 Q C 2.373 178.449 176.000 0.127 0.000 0.971 347 Q CA 0.808 56.676 55.803 0.108 0.000 0.833 347 Q CB -0.345 28.422 28.738 0.047 0.000 0.896 347 Q HN 0.276 nan 8.270 nan 0.000 0.434 348 L N -0.530 120.721 121.223 0.046 0.000 2.083 348 L HA -0.188 4.147 4.340 -0.009 0.000 0.209 348 L C 2.322 179.214 176.870 0.036 0.000 1.083 348 L CA 0.839 55.692 54.840 0.022 0.000 0.752 348 L CB -0.474 41.573 42.059 -0.021 0.000 0.899 348 L HN 0.351 nan 8.230 nan 0.000 0.433 349 M N -1.149 118.484 119.600 0.056 0.000 2.132 349 M HA -0.196 4.278 4.480 -0.009 0.000 0.263 349 M C 2.353 178.706 176.300 0.088 0.000 1.065 349 M CA 1.681 57.014 55.300 0.055 0.000 1.122 349 M CB -1.101 31.534 32.600 0.059 0.000 1.365 349 M HN 0.173 nan 8.290 nan 0.000 0.411 350 F N 2.314 122.260 119.950 -0.007 0.000 2.075 350 F HA -0.212 4.309 4.527 -0.009 0.000 0.297 350 F C 2.144 177.944 175.800 0.001 0.000 1.113 350 F CA 1.648 59.647 58.000 -0.002 0.000 1.218 350 F CB -0.637 38.362 39.000 -0.002 0.000 0.984 350 F HN 0.223 nan 8.300 nan 0.000 0.472 351 N N 0.417 119.082 118.700 -0.059 0.000 2.149 351 N HA -0.215 4.520 4.740 -0.009 0.000 0.188 351 N C 2.019 177.441 175.510 -0.146 0.000 1.019 351 N CA 1.806 54.763 53.050 -0.155 0.000 0.857 351 N CB -0.469 38.016 38.487 -0.004 0.000 0.997 351 N HN 0.414 nan 8.380 nan 0.000 0.426 352 M N 0.656 120.210 119.600 -0.076 0.000 2.080 352 M HA -0.107 4.368 4.480 -0.009 0.000 0.260 352 M C 1.875 178.123 176.300 -0.087 0.000 1.068 352 M CA 1.364 56.633 55.300 -0.053 0.000 1.109 352 M CB -0.337 32.247 32.600 -0.026 0.000 1.342 352 M HN 0.075 nan 8.290 nan 0.000 0.405 353 A N 0.192 122.932 122.820 -0.134 0.000 2.264 353 A HA 0.121 4.436 4.320 -0.009 0.000 0.207 353 A C 0.668 178.132 177.584 -0.200 0.000 1.196 353 A CA 0.507 52.458 52.037 -0.143 0.000 0.778 353 A CB -0.663 18.258 19.000 -0.132 0.000 0.779 353 A HN 0.215 nan 8.150 nan 0.000 0.483 365 I N 2.014 122.616 120.570 0.053 0.000 2.498 365 I HA 0.242 4.406 4.170 -0.009 0.000 0.290 365 I C -0.024 176.167 176.117 0.124 0.000 1.032 365 I CA -0.875 60.467 61.300 0.071 0.000 1.073 365 I CB 2.122 40.154 38.000 0.054 0.000 1.251 365 I HN 0.173 nan 8.210 nan 0.000 0.426 366 V N 6.765 126.784 119.914 0.176 0.000 2.529 366 V HA 0.138 4.252 4.120 -0.009 0.000 0.292 366 V C 0.221 176.496 176.094 0.301 0.000 1.028 366 V CA 0.003 62.441 62.300 0.230 0.000 1.074 366 V CB 0.193 32.188 31.823 0.287 0.000 0.958 366 V HN 0.412 nan 8.190 nan 0.000 0.481 367 L N 6.189 127.526 121.223 0.190 0.000 2.325 367 L HA 0.575 4.909 4.340 -0.009 0.000 0.278 367 L C -0.308 176.582 176.870 0.033 0.000 1.023 367 L CA -0.502 54.418 54.840 0.133 0.000 0.811 367 L CB 1.653 43.731 42.059 0.033 0.000 1.249 367 L HN 0.407 nan 8.230 nan 0.000 0.431 368 L N 1.520 122.703 121.223 -0.067 0.000 2.309 368 L HA 0.330 4.664 4.340 -0.009 0.000 0.282 368 L C 0.860 177.677 176.870 -0.087 0.000 1.036 368 L CA -0.149 54.570 54.840 -0.201 0.000 0.806 368 L CB 2.036 43.819 42.059 -0.460 0.000 1.220 368 L HN 0.794 nan 8.230 nan 0.000 0.429 369 S N 0.837 116.509 115.700 -0.046 0.000 2.523 369 S HA 0.572 5.037 4.470 -0.009 0.000 0.217 369 S C 0.247 174.815 174.600 -0.054 0.000 0.996 369 S CA 0.121 58.322 58.200 0.003 0.000 0.921 369 S CB 0.666 63.940 63.200 0.124 0.000 0.829 369 S HN 0.732 nan 8.310 nan 0.000 0.495 370 A N 0.769 123.518 122.820 -0.117 0.000 2.550 370 A HA 0.478 4.793 4.320 -0.009 0.000 0.295 370 A C -1.053 176.396 177.584 -0.224 0.000 1.001 370 A CA -0.925 51.026 52.037 -0.144 0.000 0.660 370 A CB -0.004 18.936 19.000 -0.099 0.000 1.308 370 A HN 0.186 nan 8.150 nan 0.000 0.426 371 I N 1.757 122.164 120.570 -0.271 0.000 2.742 371 I HA 0.272 4.436 4.170 -0.009 0.000 0.287 371 I C 1.616 177.582 176.117 -0.251 0.000 1.186 371 I CA 2.499 63.571 61.300 -0.381 0.000 1.417 371 I CB -0.567 37.113 38.000 -0.532 0.000 1.377 371 I HN 1.785 nan 8.210 nan 0.000 0.556 372 G N 4.952 113.610 108.800 -0.236 0.000 2.176 372 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.253 372 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.253 372 G C 0.325 175.146 174.900 -0.132 0.000 0.979 372 G CA 0.148 45.160 45.100 -0.147 0.000 0.641 372 G HN 0.602 nan 8.290 nan 0.000 0.530 373 T N 1.838 116.295 114.554 -0.162 0.000 2.965 373 T HA 0.556 4.900 4.350 -0.009 0.000 0.306 373 T C -2.853 171.771 174.700 -0.126 0.000 0.991 373 T CA -0.860 61.171 62.100 -0.115 0.000 1.001 373 T CB 3.231 72.051 68.868 -0.081 0.000 0.984 373 T HN 0.043 nan 8.240 nan 0.000 0.446 374 P HA 0.245 nan 4.420 nan 0.000 0.274 374 P C 0.041 177.351 177.300 0.018 0.000 1.246 374 P CA -0.580 62.477 63.100 -0.072 0.000 0.795 374 P CB 0.814 32.485 31.700 -0.049 0.000 1.006 375 Y N 1.073 121.329 120.300 -0.073 0.000 2.134 375 Y HA 0.003 4.548 4.550 -0.009 0.000 0.283 375 Y C 0.744 176.628 175.900 -0.026 0.000 1.108 375 Y CA 1.545 59.619 58.100 -0.042 0.000 1.096 375 Y CB -0.122 38.324 38.460 -0.023 0.000 1.005 375 Y HN 0.337 nan 8.280 nan 0.000 0.487 376 E N -0.948 119.236 120.200 -0.027 0.000 2.239 376 E HA 0.174 4.518 4.350 -0.009 0.000 0.261 376 E C 0.819 177.395 176.600 -0.039 0.000 1.016 376 E CA 0.337 56.669 56.400 -0.115 0.000 0.882 376 E CB 1.377 31.064 29.700 -0.020 0.000 1.190 376 E HN 0.280 nan 8.360 nan 0.000 0.415 377 T N -0.972 113.554 114.554 -0.046 0.000 3.163 377 T HA -0.020 4.324 4.350 -0.009 0.000 0.260 377 T C 0.555 175.257 174.700 0.004 0.000 1.156 377 T CA 0.239 62.327 62.100 -0.021 0.000 1.072 377 T CB -0.223 68.629 68.868 -0.027 0.000 0.937 377 T HN 0.353 nan 8.240 nan 0.000 0.528 378 R N -0.126 120.384 120.500 0.017 0.000 2.747 378 R HA 0.715 5.050 4.340 -0.009 0.000 0.272 378 R C -1.276 175.060 176.300 0.059 0.000 1.032 378 R CA -0.657 55.464 56.100 0.034 0.000 0.896 378 R CB 0.620 30.934 30.300 0.023 0.000 1.253 378 R HN 0.048 nan 8.270 nan 0.000 0.461 379 A N 1.443 124.301 122.820 0.064 0.000 2.546 379 A HA 0.345 4.660 4.320 -0.009 0.000 0.243 379 A C -0.139 177.496 177.584 0.084 0.000 1.063 379 A CA 0.180 52.266 52.037 0.081 0.000 0.757 379 A CB -0.261 18.778 19.000 0.065 0.000 0.991 379 A HN 0.621 nan 8.150 nan 0.000 0.503 380 S N 0.742 116.508 115.700 0.110 0.000 2.632 380 S HA 0.422 4.887 4.470 -0.009 0.000 0.271 380 S C 0.067 174.715 174.600 0.081 0.000 1.260 380 S CA -0.643 57.627 58.200 0.117 0.000 1.010 380 S CB 1.379 64.683 63.200 0.172 0.000 0.965 380 S HN 0.570 nan 8.310 nan 0.000 0.534 381 V N 3.028 122.985 119.914 0.073 0.000 2.385 381 V HA 0.354 4.468 4.120 -0.009 0.000 0.269 381 V C -0.201 175.922 176.094 0.048 0.000 1.043 381 V CA -0.334 61.998 62.300 0.052 0.000 0.906 381 V CB 0.774 32.623 31.823 0.045 0.000 0.995 381 V HN 0.625 nan 8.190 nan 0.000 0.467 382 V N 3.822 123.759 119.914 0.038 0.000 2.769 382 V HA 0.726 4.840 4.120 -0.009 0.000 0.312 382 V C 0.490 176.600 176.094 0.028 0.000 1.061 382 V CA -0.879 61.441 62.300 0.033 0.000 0.931 382 V CB 2.018 33.858 31.823 0.030 0.000 1.010 382 V HN 0.945 nan 8.190 nan 0.000 0.433 383 A N 2.617 125.456 122.820 0.030 0.000 2.477 383 A HA 0.256 4.570 4.320 -0.009 0.000 0.246 383 A C 1.198 178.793 177.584 0.018 0.000 1.078 383 A CA -0.261 51.792 52.037 0.027 0.000 0.770 383 A CB -0.119 18.901 19.000 0.033 0.000 1.011 383 A HN 0.891 nan 8.150 nan 0.000 0.494 384 N N 1.491 120.200 118.700 0.015 0.000 2.192 384 N HA -0.186 4.549 4.740 -0.009 0.000 0.188 384 N C 1.438 176.948 175.510 0.001 0.000 1.013 384 N CA 1.680 54.735 53.050 0.008 0.000 0.863 384 N CB -0.054 38.442 38.487 0.015 0.000 0.990 384 N HN 0.837 nan 8.380 nan 0.000 0.430 385 E N 1.225 121.430 120.200 0.008 0.000 2.106 385 E HA -0.136 4.209 4.350 -0.009 0.000 0.192 385 E C 1.013 177.603 176.600 -0.017 0.000 0.984 385 E CA 0.869 57.271 56.400 0.004 0.000 0.806 385 E CB -0.572 29.140 29.700 0.021 0.000 0.750 385 E HN 0.381 nan 8.360 nan 0.000 0.458 386 D N 1.130 121.529 120.400 -0.003 0.000 2.178 386 D HA -0.053 4.581 4.640 -0.009 0.000 0.201 386 D C 2.236 178.435 176.300 -0.168 0.000 0.980 386 D CA 0.785 54.755 54.000 -0.050 0.000 0.842 386 D CB -0.013 40.830 40.800 0.071 0.000 0.948 386 D HN 0.257 nan 8.370 nan 0.000 0.472 387 I N 0.834 121.355 120.570 -0.083 0.000 2.252 387 I HA -0.202 3.962 4.170 -0.009 0.000 0.245 387 I C 2.567 178.629 176.117 -0.091 0.000 1.102 387 I CA 0.831 62.082 61.300 -0.082 0.000 1.385 387 I CB -0.147 37.829 38.000 -0.040 0.000 1.064 387 I HN -0.135 nan 8.210 nan 0.000 0.414 388 R N 0.665 121.125 120.500 -0.067 0.000 2.081 388 R HA -0.148 4.187 4.340 -0.009 0.000 0.235 388 R C 2.372 178.628 176.300 -0.074 0.000 1.131 388 R CA 1.864 57.932 56.100 -0.053 0.000 0.960 388 R CB -0.668 29.616 30.300 -0.027 0.000 0.856 388 R HN 0.403 nan 8.270 nan 0.000 0.436 389 V N -1.670 118.178 119.914 -0.111 0.000 2.568 389 V HA -0.151 3.964 4.120 -0.009 0.000 0.253 389 V C 2.013 178.023 176.094 -0.140 0.000 1.072 389 V CA 1.590 63.818 62.300 -0.120 0.000 1.084 389 V CB -0.594 31.136 31.823 -0.156 0.000 0.676 389 V HN 0.052 nan 8.190 nan 0.000 0.469 390 V N -0.268 119.536 119.914 -0.184 0.000 2.719 390 V HA 0.007 4.122 4.120 -0.009 0.000 0.252 390 V C 2.287 178.330 176.094 -0.085 0.000 1.065 390 V CA 1.422 63.636 62.300 -0.143 0.000 1.086 390 V CB -0.214 31.514 31.823 -0.158 0.000 0.700 390 V HN 0.468 nan 8.190 nan 0.000 0.467 391 L N -0.064 121.114 121.223 -0.075 0.000 2.509 391 L HA 0.348 4.682 4.340 -0.009 0.000 0.222 391 L C 1.496 178.342 176.870 -0.040 0.000 1.123 391 L CA 0.468 55.274 54.840 -0.056 0.000 0.856 391 L CB -1.192 40.836 42.059 -0.051 0.000 0.985 391 L HN 0.243 nan 8.230 nan 0.000 0.456 392 A N 0.000 122.799 122.820 -0.035 0.000 2.254 392 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 392 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 392 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486