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 1nvb_1_B 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 ALDKKNDGPK KKIVLLSAIG TPYETRASVV ANEDIRVVLA P 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 0.000 175.496 175.510 -0.023 0.000 1.280 3 N CA 0.000 53.052 53.050 0.003 0.000 0.885 3 N CB 0.000 38.504 38.487 0.028 0.000 1.341 4 P HA 0.481 nan 4.420 nan 0.000 0.296 4 P C -0.629 176.634 177.300 -0.062 0.000 1.310 4 P CA -0.180 62.865 63.100 -0.092 0.000 0.900 4 P CB 1.346 32.923 31.700 -0.205 0.000 1.111 5 T N 2.300 116.820 114.554 -0.057 0.000 2.794 5 T HA 0.263 4.613 4.350 -0.000 0.000 0.296 5 T C 0.088 174.761 174.700 -0.045 0.000 0.949 5 T CA -0.248 61.828 62.100 -0.041 0.000 1.101 5 T CB 0.426 69.271 68.868 -0.038 0.000 0.905 5 T HN 0.281 nan 8.240 nan 0.000 0.516 6 K N 3.042 123.423 120.400 -0.030 0.000 2.259 6 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 6 K C -0.805 175.780 176.600 -0.023 0.000 0.936 6 K CA -0.731 55.540 56.287 -0.027 0.000 0.810 6 K CB 2.072 34.565 32.500 -0.012 0.000 1.143 6 K HN 0.456 nan 8.250 nan 0.000 0.427 7 I N 0.983 121.535 120.570 -0.030 0.000 2.582 7 I HA 0.193 4.362 4.170 -0.000 0.000 0.292 7 I C -0.497 175.601 176.117 -0.031 0.000 1.066 7 I CA -0.666 60.619 61.300 -0.025 0.000 1.053 7 I CB 2.346 40.330 38.000 -0.027 0.000 1.241 7 I HN 0.457 nan 8.210 nan 0.000 0.421 8 S N 6.091 121.778 115.700 -0.021 0.000 2.525 8 S HA 0.632 5.102 4.470 -0.000 0.000 0.278 8 S C -0.489 174.091 174.600 -0.033 0.000 1.234 8 S CA -0.417 57.766 58.200 -0.027 0.000 1.058 8 S CB 1.086 64.275 63.200 -0.017 0.000 0.983 8 S HN 0.471 nan 8.310 nan 0.000 0.495 9 I N 3.595 124.135 120.570 -0.050 0.000 2.569 9 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 9 I C -0.806 175.270 176.117 -0.069 0.000 1.088 9 I CA -1.038 60.226 61.300 -0.060 0.000 1.047 9 I CB 0.903 38.860 38.000 -0.071 0.000 1.237 9 I HN 0.736 nan 8.210 nan 0.000 0.421 10 L N 7.814 128.995 121.223 -0.071 0.000 3.597 10 L HA -0.211 4.129 4.340 -0.000 0.000 0.440 10 L C 0.847 177.680 176.870 -0.061 0.000 1.277 10 L CA 0.789 55.585 54.840 -0.072 0.000 0.852 10 L CB -1.943 40.068 42.059 -0.080 0.000 1.708 10 L HN 1.126 nan 8.230 nan 0.000 0.885 11 G N -0.005 108.766 108.800 -0.049 0.000 2.272 11 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 11 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 11 G C 0.075 174.951 174.900 -0.040 0.000 1.067 11 G CA 0.538 45.614 45.100 -0.039 0.000 0.902 11 G HN 0.600 nan 8.290 nan 0.000 0.500 12 R N -0.853 119.621 120.500 -0.043 0.000 2.764 12 R HA 0.137 4.477 4.340 -0.000 0.000 0.250 12 R C -0.693 175.579 176.300 -0.045 0.000 1.122 12 R CA -0.714 55.360 56.100 -0.044 0.000 1.022 12 R CB 0.767 31.032 30.300 -0.058 0.000 1.266 12 R HN 0.246 nan 8.270 nan 0.000 0.454 13 E N 1.373 121.553 120.200 -0.033 0.000 2.467 13 E HA 0.025 4.375 4.350 -0.000 0.000 0.321 13 E C 0.470 177.042 176.600 -0.047 0.000 1.388 13 E CA 0.030 56.412 56.400 -0.031 0.000 1.508 13 E CB 0.217 29.912 29.700 -0.009 0.000 1.250 13 E HN 0.501 nan 8.360 nan 0.000 0.500 14 S N 0.352 116.006 115.700 -0.077 0.000 2.470 14 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 14 S C 0.912 175.419 174.600 -0.156 0.000 1.006 14 S CA 0.026 58.155 58.200 -0.119 0.000 0.934 14 S CB 0.233 63.349 63.200 -0.141 0.000 0.778 14 S HN 0.259 nan 8.310 nan 0.000 0.517 15 I N 2.159 122.658 120.570 -0.118 0.000 2.365 15 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 15 I C -0.631 175.431 176.117 -0.091 0.000 1.004 15 I CA -0.346 60.881 61.300 -0.121 0.000 1.311 15 I CB 1.042 38.988 38.000 -0.089 0.000 1.401 15 I HN 0.109 nan 8.210 nan 0.000 0.491 16 I N 5.946 126.459 120.570 -0.096 0.000 2.534 16 I HA 0.525 4.695 4.170 -0.000 0.000 0.286 16 I C -0.478 175.617 176.117 -0.037 0.000 1.094 16 I CA -0.379 60.891 61.300 -0.049 0.000 1.055 16 I CB 1.904 39.918 38.000 0.023 0.000 1.225 16 I HN 0.599 nan 8.210 nan 0.000 0.435 17 A N 4.262 127.040 122.820 -0.070 0.000 2.365 17 A HA 0.929 5.248 4.320 -0.000 0.000 0.318 17 A C -1.137 176.371 177.584 -0.127 0.000 1.091 17 A CA -0.255 51.727 52.037 -0.090 0.000 0.763 17 A CB 1.995 20.932 19.000 -0.104 0.000 1.248 17 A HN 0.717 nan 8.150 nan 0.000 0.442 18 D N -0.395 119.902 120.400 -0.172 0.000 2.940 18 D HA 0.302 4.942 4.640 -0.000 0.000 0.304 18 D C -1.720 174.437 176.300 -0.239 0.000 1.255 18 D CA -0.437 53.459 54.000 -0.173 0.000 0.734 18 D CB 0.116 40.856 40.800 -0.100 0.000 1.261 18 D HN 0.251 nan 8.370 nan 0.000 0.436 19 F N 1.056 120.975 119.950 -0.052 0.000 2.396 19 F HA 0.498 5.025 4.527 -0.000 0.000 0.343 19 F C 1.757 177.521 175.800 -0.059 0.000 1.104 19 F CA 0.954 58.917 58.000 -0.061 0.000 1.161 19 F CB 1.646 40.605 39.000 -0.070 0.000 1.146 19 F HN 0.587 nan 8.300 nan 0.000 0.522 20 G N 3.626 112.492 108.800 0.109 0.000 2.273 20 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 20 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 20 G C 0.833 175.772 174.900 0.065 0.000 1.047 20 G CA 0.374 45.510 45.100 0.061 0.000 0.869 20 G HN 0.702 nan 8.290 nan 0.000 0.502 21 L N -1.478 119.778 121.223 0.055 0.000 2.109 21 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 21 L C 2.662 179.650 176.870 0.197 0.000 1.086 21 L CA 1.470 56.385 54.840 0.125 0.000 0.760 21 L CB -0.295 41.847 42.059 0.137 0.000 0.910 21 L HN 0.645 nan 8.230 nan 0.000 0.437 22 W N 1.388 122.644 121.300 -0.073 0.000 2.318 22 W HA -0.270 4.389 4.660 -0.000 0.000 0.313 22 W C 2.618 179.185 176.519 0.081 0.000 1.221 22 W CA 1.387 58.710 57.345 -0.038 0.000 1.266 22 W CB -0.046 29.312 29.460 -0.170 0.000 1.150 22 W HN 0.110 nan 8.180 nan 0.000 0.496 23 R N 0.183 120.731 120.500 0.080 0.000 2.075 23 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 23 R C 0.545 176.834 176.300 -0.019 0.000 1.140 23 R CA 1.737 57.836 56.100 -0.002 0.000 0.928 23 R CB -0.804 29.531 30.300 0.059 0.000 0.834 23 R HN 0.246 nan 8.270 nan 0.000 0.429 24 N N -0.927 117.799 118.700 0.044 0.000 2.904 24 N HA 0.057 4.797 4.740 -0.000 0.000 0.257 24 N C -0.641 174.965 175.510 0.160 0.000 1.363 24 N CA -0.157 52.925 53.050 0.053 0.000 0.856 24 N CB 1.054 39.570 38.487 0.048 0.000 1.166 24 N HN 0.337 nan 8.380 nan 0.000 0.499 25 Y N 0.110 120.379 120.300 -0.052 0.000 2.873 25 Y HA -0.059 4.491 4.550 -0.000 0.000 0.181 25 Y C 1.054 176.895 175.900 -0.098 0.000 0.982 25 Y CA 0.152 58.227 58.100 -0.041 0.000 1.663 25 Y CB -0.333 38.126 38.460 -0.001 0.000 1.298 25 Y HN -0.058 nan 8.280 nan 0.000 0.350 26 V N 2.206 122.038 119.914 -0.136 0.000 2.218 26 V HA -0.446 3.674 4.120 -0.000 0.000 0.251 26 V C 2.591 178.588 176.094 -0.161 0.000 1.057 26 V CA 3.054 65.118 62.300 -0.394 0.000 1.022 26 V CB -1.604 30.049 31.823 -0.283 0.000 0.645 26 V HN 0.629 nan 8.190 nan 0.000 0.451 27 A N -0.770 122.057 122.820 0.012 0.000 1.917 27 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 27 A C 2.329 179.802 177.584 -0.184 0.000 1.182 27 A CA 2.617 54.618 52.037 -0.061 0.000 0.633 27 A CB -0.605 18.213 19.000 -0.303 0.000 0.819 27 A HN 0.594 nan 8.150 nan 0.000 0.448 28 K N -0.754 119.513 120.400 -0.221 0.000 2.002 28 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 28 K C 1.865 178.327 176.600 -0.230 0.000 1.048 28 K CA 1.882 58.031 56.287 -0.231 0.000 0.930 28 K CB -0.287 32.078 32.500 -0.224 0.000 0.714 28 K HN 0.452 nan 8.250 nan 0.000 0.438 29 D N 0.227 120.419 120.400 -0.347 0.000 2.117 29 D HA -0.137 4.502 4.640 -0.000 0.000 0.197 29 D C 1.971 178.262 176.300 -0.016 0.000 0.987 29 D CA 0.979 54.827 54.000 -0.253 0.000 0.829 29 D CB 0.053 40.624 40.800 -0.381 0.000 0.961 29 D HN 0.162 nan 8.370 nan 0.000 0.460 30 L N -0.143 121.101 121.223 0.035 0.000 1.990 30 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 30 L C 2.369 179.344 176.870 0.176 0.000 1.072 30 L CA 0.794 55.742 54.840 0.180 0.000 0.755 30 L CB -0.427 41.738 42.059 0.176 0.000 0.889 30 L HN 0.156 nan 8.230 nan 0.000 0.432 31 I N -0.339 120.242 120.570 0.019 0.000 2.335 31 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 31 I C 2.672 178.823 176.117 0.056 0.000 1.129 31 I CA 1.668 62.988 61.300 0.033 0.000 1.402 31 I CB -0.285 37.627 38.000 -0.148 0.000 1.069 31 I HN 0.369 nan 8.210 nan 0.000 0.424 32 S N -0.616 115.095 115.700 0.018 0.000 2.339 32 S HA -0.050 4.420 4.470 -0.000 0.000 0.213 32 S C 1.776 176.405 174.600 0.050 0.000 1.033 32 S CA 0.785 58.996 58.200 0.018 0.000 0.950 32 S CB -0.644 62.546 63.200 -0.016 0.000 0.893 32 S HN 0.282 nan 8.310 nan 0.000 0.492 33 D N 1.055 121.489 120.400 0.058 0.000 2.149 33 D HA 0.079 4.719 4.640 -0.000 0.000 0.201 33 D C 0.504 176.863 176.300 0.098 0.000 0.972 33 D CA 0.834 54.876 54.000 0.070 0.000 0.835 33 D CB -0.315 40.528 40.800 0.072 0.000 0.966 33 D HN 0.423 nan 8.370 nan 0.000 0.476 34 C N 1.409 120.803 119.300 0.156 0.000 2.541 34 C HA 0.398 4.858 4.460 -0.000 0.000 0.405 34 C C 0.646 175.778 174.990 0.236 0.000 1.345 34 C CA -1.272 57.864 59.018 0.197 0.000 1.677 34 C CB -1.723 26.188 27.740 0.286 0.000 2.361 34 C HN 0.151 nan 8.230 nan 0.000 0.583 35 S N 1.821 117.616 115.700 0.159 0.000 2.575 35 S HA 0.306 4.776 4.470 -0.000 0.000 0.295 35 S C 0.060 174.710 174.600 0.085 0.000 1.267 35 S CA 0.711 59.002 58.200 0.151 0.000 1.074 35 S CB 0.313 63.565 63.200 0.086 0.000 0.829 35 S HN 0.798 nan 8.310 nan 0.000 0.497 36 S N 2.050 117.792 115.700 0.069 0.000 2.611 36 S HA 0.547 5.017 4.470 -0.000 0.000 0.268 36 S C 0.487 175.063 174.600 -0.041 0.000 1.156 36 S CA 0.036 58.157 58.200 -0.132 0.000 0.817 36 S CB 0.948 63.840 63.200 -0.514 0.000 1.122 36 S HN 1.072 nan 8.310 nan 0.000 0.466 37 T N -0.984 113.535 114.554 -0.057 0.000 2.990 37 T HA 0.354 4.704 4.350 -0.000 0.000 0.250 37 T C 0.218 174.958 174.700 0.067 0.000 1.041 37 T CA 0.280 62.412 62.100 0.054 0.000 1.010 37 T CB 0.047 68.939 68.868 0.039 0.000 1.003 37 T HN 0.518 nan 8.240 nan 0.000 0.499 38 T N 1.903 116.410 114.554 -0.078 0.000 2.949 38 T HA 0.564 4.914 4.350 -0.000 0.000 0.300 38 T C -1.926 172.679 174.700 -0.158 0.000 0.988 38 T CA -0.479 61.607 62.100 -0.024 0.000 0.993 38 T CB 1.017 69.874 68.868 -0.018 0.000 0.984 38 T HN 0.213 nan 8.240 nan 0.000 0.442 39 Y N 1.327 121.678 120.300 0.084 0.000 2.364 39 Y HA 0.625 5.175 4.550 -0.000 0.000 0.340 39 Y C -0.135 175.800 175.900 0.059 0.000 0.975 39 Y CA -1.088 57.059 58.100 0.078 0.000 1.089 39 Y CB 1.647 40.134 38.460 0.046 0.000 1.192 39 Y HN 0.315 nan 8.280 nan 0.000 0.454 40 V N 5.334 125.388 119.914 0.233 0.000 2.378 40 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 40 V C -0.577 175.655 176.094 0.230 0.000 1.016 40 V CA -0.898 61.545 62.300 0.237 0.000 0.840 40 V CB 1.743 33.691 31.823 0.208 0.000 0.994 40 V HN 0.660 nan 8.190 nan 0.000 0.431 41 L N 6.531 127.890 121.223 0.228 0.000 2.257 41 L HA 0.641 4.980 4.340 -0.000 0.000 0.290 41 L C -0.792 176.159 176.870 0.134 0.000 1.044 41 L CA -0.268 54.685 54.840 0.187 0.000 0.810 41 L CB 1.328 43.519 42.059 0.219 0.000 1.193 41 L HN 0.444 nan 8.230 nan 0.000 0.425 42 V N 4.663 124.633 119.914 0.093 0.000 2.435 42 V HA 0.682 4.802 4.120 -0.000 0.000 0.290 42 V C 0.131 176.240 176.094 0.025 0.000 1.030 42 V CA -0.196 62.142 62.300 0.063 0.000 0.881 42 V CB 1.566 33.407 31.823 0.030 0.000 0.983 42 V HN 0.911 nan 8.190 nan 0.000 0.445 43 T N 2.632 117.196 114.554 0.017 0.000 2.658 43 T HA 0.423 4.773 4.350 -0.000 0.000 0.305 43 T C -1.915 172.768 174.700 -0.029 0.000 1.551 43 T CA -0.283 61.803 62.100 -0.024 0.000 0.985 43 T CB 1.858 70.708 68.868 -0.030 0.000 1.731 43 T HN 0.933 nan 8.240 nan 0.000 0.486 44 D N -0.854 119.525 120.400 -0.036 0.000 2.506 44 D HA 0.516 5.156 4.640 -0.000 0.000 0.254 44 D C 1.211 177.488 176.300 -0.038 0.000 1.089 44 D CA -0.231 53.744 54.000 -0.043 0.000 1.050 44 D CB 0.391 41.172 40.800 -0.032 0.000 1.221 44 D HN 0.394 nan 8.370 nan 0.000 0.589 45 T N -0.578 113.949 114.554 -0.045 0.000 2.720 45 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 45 T C 1.379 176.073 174.700 -0.011 0.000 1.037 45 T CA 1.289 63.367 62.100 -0.035 0.000 1.144 45 T CB -0.499 68.345 68.868 -0.041 0.000 0.864 45 T HN 0.382 nan 8.240 nan 0.000 0.444 46 N N 1.669 120.366 118.700 -0.004 0.000 2.004 46 N HA -0.037 4.703 4.740 -0.000 0.000 0.196 46 N C 2.036 177.564 175.510 0.029 0.000 1.064 46 N CA 1.368 54.425 53.050 0.010 0.000 0.855 46 N CB -0.696 37.800 38.487 0.016 0.000 1.056 46 N HN 0.358 nan 8.380 nan 0.000 0.423 47 I N 1.284 121.883 120.570 0.048 0.000 2.113 47 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 47 I C 2.641 178.846 176.117 0.147 0.000 1.064 47 I CA 1.635 63.007 61.300 0.121 0.000 1.320 47 I CB -1.172 36.854 38.000 0.043 0.000 1.028 47 I HN 0.189 nan 8.210 nan 0.000 0.406 48 G N 1.223 110.073 108.800 0.084 0.000 2.586 48 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 48 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 48 G C 1.706 176.666 174.900 0.101 0.000 1.216 48 G CA 1.638 46.798 45.100 0.100 0.000 0.786 48 G HN 0.544 nan 8.290 nan 0.000 0.583 49 S N 0.122 115.849 115.700 0.045 0.000 2.528 49 S HA 0.042 4.512 4.470 -0.000 0.000 0.244 49 S C 2.004 176.605 174.600 0.000 0.000 0.982 49 S CA 1.274 59.490 58.200 0.027 0.000 0.953 49 S CB -0.276 62.927 63.200 0.004 0.000 0.754 49 S HN 0.466 nan 8.310 nan 0.000 0.529 50 I N -1.941 118.605 120.570 -0.041 0.000 3.445 50 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 50 I C 1.447 177.434 176.117 -0.217 0.000 1.198 50 I CA 0.431 61.591 61.300 -0.233 0.000 1.417 50 I CB 0.109 37.791 38.000 -0.529 0.000 1.205 50 I HN 0.194 nan 8.210 nan 0.000 0.448 51 Y N 0.254 120.709 120.300 0.258 0.000 2.483 51 Y HA 0.021 4.571 4.550 -0.000 0.000 0.258 51 Y C 2.770 179.051 175.900 0.634 0.000 1.083 51 Y CA 0.756 59.142 58.100 0.476 0.000 1.283 51 Y CB -0.426 38.298 38.460 0.441 0.000 1.178 51 Y HN 0.096 nan 8.280 nan 0.000 0.515 52 T N -2.091 112.800 114.554 0.561 0.000 2.857 52 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 52 T C -0.647 174.276 174.700 0.371 0.000 1.048 52 T CA 0.755 63.163 62.100 0.515 0.000 1.139 52 T CB -1.260 67.812 68.868 0.340 0.000 0.874 52 T HN 0.052 nan 8.240 nan 0.000 0.455 53 P HA -0.118 nan 4.420 nan 0.000 0.214 53 P C 2.200 179.581 177.300 0.135 0.000 1.163 53 P CA 1.973 65.168 63.100 0.160 0.000 0.883 53 P CB -0.296 31.474 31.700 0.117 0.000 0.788 54 S N -1.894 113.905 115.700 0.166 0.000 2.428 54 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 54 S C 1.895 176.511 174.600 0.027 0.000 1.014 54 S CA 0.581 58.839 58.200 0.096 0.000 0.957 54 S CB -1.594 61.683 63.200 0.128 0.000 0.784 54 S HN 0.015 nan 8.310 nan 0.000 0.499 55 F N 2.746 122.637 119.950 -0.098 0.000 2.163 55 F HA 0.130 4.657 4.527 -0.000 0.000 0.297 55 F C 2.244 177.974 175.800 -0.118 0.000 1.094 55 F CA 1.329 59.141 58.000 -0.313 0.000 1.290 55 F CB -0.496 38.216 39.000 -0.481 0.000 1.017 55 F HN 0.188 nan 8.300 nan 0.000 0.483 56 E N -0.153 120.001 120.200 -0.077 0.000 2.097 56 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 56 E C 2.005 178.531 176.600 -0.125 0.000 1.000 56 E CA 1.628 57.965 56.400 -0.103 0.000 0.804 56 E CB -0.237 29.481 29.700 0.031 0.000 0.740 56 E HN 0.389 nan 8.360 nan 0.000 0.454 57 E N 0.597 120.732 120.200 -0.108 0.000 2.047 57 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 57 E C 1.878 178.376 176.600 -0.170 0.000 0.987 57 E CA 1.279 57.620 56.400 -0.099 0.000 0.799 57 E CB -0.240 29.424 29.700 -0.059 0.000 0.752 57 E HN 0.249 nan 8.360 nan 0.000 0.449 58 A N -0.502 122.166 122.820 -0.252 0.000 2.019 58 A HA -0.140 4.179 4.320 -0.000 0.000 0.219 58 A C 2.084 179.440 177.584 -0.381 0.000 1.164 58 A CA 1.195 53.056 52.037 -0.293 0.000 0.644 58 A CB -0.732 18.084 19.000 -0.307 0.000 0.805 58 A HN 0.413 nan 8.150 nan 0.000 0.449 59 F N 0.390 119.958 119.950 -0.637 0.000 2.149 59 F HA -0.022 4.505 4.527 -0.000 0.000 0.294 59 F C 2.383 177.980 175.800 -0.340 0.000 1.095 59 F CA 1.349 58.988 58.000 -0.602 0.000 1.276 59 F CB -0.123 38.414 39.000 -0.773 0.000 1.023 59 F HN 0.081 nan 8.300 nan 0.000 0.480 60 R N 0.339 120.747 120.500 -0.153 0.000 2.096 60 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 60 R C 2.266 178.438 176.300 -0.215 0.000 1.127 60 R CA 1.504 57.521 56.100 -0.139 0.000 0.968 60 R CB -0.485 29.797 30.300 -0.031 0.000 0.861 60 R HN 0.270 nan 8.270 nan 0.000 0.440 61 K N 0.499 120.773 120.400 -0.210 0.000 2.063 61 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 61 K C 2.046 178.510 176.600 -0.227 0.000 1.048 61 K CA 1.290 57.468 56.287 -0.183 0.000 0.928 61 K CB 0.174 32.578 32.500 -0.160 0.000 0.713 61 K HN -0.050 nan 8.250 nan 0.000 0.442 62 R N -0.313 119.987 120.500 -0.333 0.000 2.100 62 R HA 0.072 4.412 4.340 -0.000 0.000 0.220 62 R C 1.957 178.028 176.300 -0.381 0.000 1.091 62 R CA 1.128 57.020 56.100 -0.346 0.000 0.986 62 R CB -0.791 29.269 30.300 -0.400 0.000 0.888 62 R HN 0.228 nan 8.270 nan 0.000 0.444 63 A N 0.804 123.297 122.820 -0.544 0.000 2.235 63 A HA 0.182 4.502 4.320 -0.000 0.000 0.208 63 A C 2.010 179.462 177.584 -0.220 0.000 1.172 63 A CA 1.052 52.825 52.037 -0.440 0.000 0.786 63 A CB -0.312 18.322 19.000 -0.610 0.000 0.804 63 A HN 0.257 nan 8.150 nan 0.000 0.479 64 A N -0.341 122.366 122.820 -0.190 0.000 2.066 64 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 64 A C 1.850 179.377 177.584 -0.094 0.000 1.157 64 A CA 1.625 53.593 52.037 -0.114 0.000 0.670 64 A CB -0.228 18.711 19.000 -0.101 0.000 0.804 64 A HN 0.473 nan 8.150 nan 0.000 0.453 65 E N 0.393 120.524 120.200 -0.115 0.000 2.017 65 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 65 E C 0.645 177.205 176.600 -0.066 0.000 0.997 65 E CA 0.673 57.021 56.400 -0.086 0.000 0.804 65 E CB -0.305 29.336 29.700 -0.098 0.000 0.757 65 E HN 0.636 nan 8.360 nan 0.000 0.448 66 I N -0.145 120.381 120.570 -0.073 0.000 2.993 66 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 66 I C 0.360 176.462 176.117 -0.025 0.000 1.215 66 I CA 0.608 61.883 61.300 -0.041 0.000 1.393 66 I CB 0.662 38.643 38.000 -0.031 0.000 1.371 66 I HN 0.016 nan 8.210 nan 0.000 0.602 67 T N 4.826 119.375 114.554 -0.007 0.000 3.578 67 T HA 0.320 4.670 4.350 -0.000 0.000 0.343 67 T C -2.446 172.259 174.700 0.009 0.000 1.126 67 T CA -1.042 61.058 62.100 0.000 0.000 1.092 67 T CB 0.814 69.678 68.868 -0.006 0.000 1.160 67 T HN 0.627 nan 8.240 nan 0.000 0.469 68 P HA 0.333 nan 4.420 nan 0.000 0.268 68 P C -0.341 176.977 177.300 0.030 0.000 1.205 68 P CA -0.316 62.797 63.100 0.021 0.000 0.771 68 P CB 0.631 32.347 31.700 0.026 0.000 0.858 69 S N 3.763 119.480 115.700 0.028 0.000 2.549 69 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 69 S C -1.573 173.083 174.600 0.093 0.000 1.320 69 S CA -0.654 57.566 58.200 0.034 0.000 1.058 69 S CB -0.094 63.115 63.200 0.015 0.000 0.882 69 S HN 0.504 nan 8.310 nan 0.000 0.498 70 P HA 0.241 nan 4.420 nan 0.000 0.274 70 P C -0.844 176.682 177.300 0.377 0.000 1.256 70 P CA -0.605 62.666 63.100 0.286 0.000 0.795 70 P CB 0.533 32.505 31.700 0.454 0.000 1.038 71 R N 0.350 121.073 120.500 0.371 0.000 2.637 71 R HA 0.729 5.069 4.340 -0.000 0.000 0.291 71 R C -1.046 175.374 176.300 0.200 0.000 0.963 71 R CA -1.190 55.075 56.100 0.276 0.000 0.901 71 R CB 0.922 31.312 30.300 0.150 0.000 1.160 71 R HN 0.279 nan 8.270 nan 0.000 0.457 72 L N 3.884 125.091 121.223 -0.027 0.000 2.298 72 L HA 0.444 4.783 4.340 -0.000 0.000 0.284 72 L C -1.466 175.411 176.870 0.011 0.000 1.013 72 L CA -0.588 54.115 54.840 -0.228 0.000 0.824 72 L CB 1.334 42.904 42.059 -0.814 0.000 1.221 72 L HN 0.664 nan 8.230 nan 0.000 0.418 73 L N 6.336 127.639 121.223 0.134 0.000 2.307 73 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 73 L C -0.492 176.613 176.870 0.392 0.000 1.023 73 L CA -0.578 54.434 54.840 0.286 0.000 0.810 73 L CB 1.536 43.760 42.059 0.275 0.000 1.231 73 L HN 0.525 nan 8.230 nan 0.000 0.423 74 I N 2.463 123.247 120.570 0.357 0.000 2.441 74 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 74 I C -1.091 175.023 176.117 -0.004 0.000 0.994 74 I CA -0.681 60.738 61.300 0.197 0.000 1.144 74 I CB 1.704 39.787 38.000 0.138 0.000 1.314 74 I HN 0.461 nan 8.210 nan 0.000 0.445 75 Y N 5.521 125.639 120.300 -0.304 0.000 2.328 75 Y HA 0.445 4.995 4.550 -0.000 0.000 0.333 75 Y C -0.908 174.794 175.900 -0.331 0.000 0.958 75 Y CA -0.566 57.161 58.100 -0.621 0.000 1.167 75 Y CB 1.199 39.121 38.460 -0.896 0.000 1.151 75 Y HN 0.541 nan 8.280 nan 0.000 0.470 76 N N 5.471 123.727 118.700 -0.740 0.000 2.372 76 N HA 0.595 5.335 4.740 -0.000 0.000 0.285 76 N C -1.160 174.032 175.510 -0.530 0.000 1.008 76 N CA -0.796 51.986 53.050 -0.447 0.000 0.880 76 N CB 1.540 39.874 38.487 -0.256 0.000 1.239 76 N HN 0.592 nan 8.380 nan 0.000 0.484 77 R N 1.217 121.549 120.500 -0.279 0.000 2.831 77 R HA 0.534 4.874 4.340 -0.000 0.000 0.266 77 R C -2.682 173.568 176.300 -0.082 0.000 1.051 77 R CA -1.985 54.007 56.100 -0.180 0.000 0.943 77 R CB 1.310 31.576 30.300 -0.057 0.000 1.228 77 R HN 0.339 nan 8.270 nan 0.000 0.467 78 P HA -0.023 nan 4.420 nan 0.000 0.266 78 P C -2.351 174.938 177.300 -0.018 0.000 1.186 78 P CA -0.402 62.680 63.100 -0.030 0.000 0.767 78 P CB 0.119 31.807 31.700 -0.020 0.000 0.820 79 P HA 0.329 nan 4.420 nan 0.000 0.276 79 P C 0.107 177.405 177.300 -0.004 0.000 1.244 79 P CA 0.270 63.365 63.100 -0.009 0.000 0.801 79 P CB 0.838 32.534 31.700 -0.007 0.000 1.006 80 G N 1.486 110.285 108.800 -0.002 0.000 2.566 80 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.599 80 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.599 80 G C 0.331 175.230 174.900 -0.002 0.000 1.292 80 G CA 0.185 45.286 45.100 0.001 0.000 0.922 80 G HN 0.574 nan 8.290 nan 0.000 0.514 81 E N -0.985 119.215 120.200 -0.000 0.000 2.502 81 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 81 E C 2.266 178.864 176.600 -0.004 0.000 1.062 81 E CA 1.352 57.749 56.400 -0.005 0.000 0.867 81 E CB 0.330 30.027 29.700 -0.004 0.000 0.888 81 E HN 1.138 nan 8.360 nan 0.000 0.510 82 V N -0.347 119.567 119.914 0.000 0.000 2.626 82 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 82 V C 1.595 177.691 176.094 0.004 0.000 1.067 82 V CA 2.096 64.397 62.300 0.003 0.000 1.081 82 V CB -0.277 31.548 31.823 0.003 0.000 0.686 82 V HN 0.311 nan 8.190 nan 0.000 0.468 83 S N -0.603 115.100 115.700 0.004 0.000 2.555 83 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 83 S C 1.063 175.668 174.600 0.008 0.000 0.978 83 S CA 0.508 58.713 58.200 0.009 0.000 0.934 83 S CB -0.237 62.968 63.200 0.008 0.000 0.766 83 S HN 0.554 nan 8.310 nan 0.000 0.533 84 K N 2.892 123.294 120.400 0.003 0.000 2.265 84 K HA 0.235 4.555 4.320 -0.000 0.000 0.242 84 K C -0.487 176.120 176.600 0.011 0.000 1.137 84 K CA -0.256 56.034 56.287 0.005 0.000 1.082 84 K CB 0.285 32.777 32.500 -0.012 0.000 1.731 84 K HN 0.343 nan 8.250 nan 0.000 0.392 85 S N -0.122 115.590 115.700 0.020 0.000 2.638 85 S HA 0.383 4.853 4.470 -0.000 0.000 0.274 85 S C 0.624 175.242 174.600 0.029 0.000 1.157 85 S CA -1.071 57.143 58.200 0.022 0.000 0.826 85 S CB 1.694 64.902 63.200 0.014 0.000 1.139 85 S HN 0.425 nan 8.310 nan 0.000 0.474 86 R N 0.275 120.792 120.500 0.028 0.000 2.081 86 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 86 R C 2.415 178.714 176.300 -0.001 0.000 1.131 86 R CA 1.884 57.995 56.100 0.019 0.000 0.960 86 R CB -0.563 29.748 30.300 0.017 0.000 0.856 86 R HN 0.802 nan 8.270 nan 0.000 0.436 87 Q N 0.612 120.414 119.800 0.005 0.000 2.014 87 Q HA -0.184 4.156 4.340 -0.000 0.000 0.207 87 Q C 1.752 177.753 176.000 0.003 0.000 0.993 87 Q CA 2.804 58.610 55.803 0.005 0.000 0.850 87 Q CB -0.619 28.125 28.738 0.011 0.000 0.916 87 Q HN 0.226 nan 8.270 nan 0.000 0.417 88 T N 0.737 115.294 114.554 0.006 0.000 2.684 88 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 88 T C 1.625 176.304 174.700 -0.035 0.000 1.036 88 T CA 1.648 63.751 62.100 0.004 0.000 1.148 88 T CB -0.386 68.490 68.868 0.013 0.000 0.863 88 T HN 0.446 nan 8.240 nan 0.000 0.436 89 K N 1.192 121.567 120.400 -0.043 0.000 2.063 89 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 89 K C 2.501 179.035 176.600 -0.109 0.000 1.048 89 K CA 1.272 57.503 56.287 -0.093 0.000 0.928 89 K CB -0.353 32.085 32.500 -0.104 0.000 0.713 89 K HN 0.291 nan 8.250 nan 0.000 0.442 90 A N 1.583 124.360 122.820 -0.071 0.000 1.902 90 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 90 A C 1.666 179.232 177.584 -0.029 0.000 1.181 90 A CA 2.013 54.019 52.037 -0.052 0.000 0.623 90 A CB -0.611 18.371 19.000 -0.030 0.000 0.818 90 A HN 0.420 nan 8.150 nan 0.000 0.443 91 D N 0.132 120.521 120.400 -0.018 0.000 2.117 91 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 91 D C 1.842 178.110 176.300 -0.053 0.000 0.987 91 D CA 1.225 55.237 54.000 0.020 0.000 0.829 91 D CB -0.390 40.453 40.800 0.072 0.000 0.961 91 D HN 0.552 nan 8.370 nan 0.000 0.460 92 I N 1.111 121.533 120.570 -0.247 0.000 2.226 92 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 92 I C 2.252 178.292 176.117 -0.130 0.000 1.100 92 I CA 1.134 62.136 61.300 -0.497 0.000 1.374 92 I CB -0.262 37.436 38.000 -0.502 0.000 1.057 92 I HN 0.006 nan 8.210 nan 0.000 0.413 93 E N 0.891 121.052 120.200 -0.066 0.000 2.031 93 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 93 E C 1.786 178.455 176.600 0.114 0.000 0.994 93 E CA 1.459 57.893 56.400 0.057 0.000 0.800 93 E CB -0.194 29.533 29.700 0.045 0.000 0.752 93 E HN 0.428 nan 8.360 nan 0.000 0.447 94 D N 0.195 120.644 120.400 0.081 0.000 2.158 94 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 94 D C 1.436 177.815 176.300 0.131 0.000 0.995 94 D CA 0.817 54.870 54.000 0.089 0.000 0.846 94 D CB -0.410 40.439 40.800 0.082 0.000 0.941 94 D HN 0.289 nan 8.370 nan 0.000 0.456 95 W N 0.995 122.285 121.300 -0.016 0.000 2.355 95 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 95 W C 2.348 178.874 176.519 0.011 0.000 1.206 95 W CA 1.332 58.689 57.345 0.020 0.000 1.284 95 W CB -0.380 29.101 29.460 0.035 0.000 1.145 95 W HN -0.132 nan 8.180 nan 0.000 0.502 96 M N 0.105 119.706 119.600 0.003 0.000 2.080 96 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 96 M C 2.145 178.378 176.300 -0.112 0.000 1.068 96 M CA 1.871 57.046 55.300 -0.209 0.000 1.109 96 M CB -0.899 31.585 32.600 -0.194 0.000 1.342 96 M HN 0.052 nan 8.290 nan 0.000 0.405 97 L N -0.391 120.864 121.223 0.052 0.000 2.141 97 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 97 L C 2.436 179.272 176.870 -0.056 0.000 1.094 97 L CA 1.247 56.109 54.840 0.037 0.000 0.763 97 L CB -0.746 41.334 42.059 0.034 0.000 0.908 97 L HN 0.383 nan 8.230 nan 0.000 0.437 98 S N -1.819 113.821 115.700 -0.100 0.000 2.660 98 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 98 S C 0.925 175.416 174.600 -0.181 0.000 0.963 98 S CA -0.264 57.869 58.200 -0.112 0.000 0.932 98 S CB -0.192 62.968 63.200 -0.068 0.000 0.775 98 S HN 0.254 nan 8.310 nan 0.000 0.531 99 Q N 2.331 121.978 119.800 -0.255 0.000 2.526 99 Q HA 0.283 4.623 4.340 -0.000 0.000 0.207 99 Q C -0.306 175.613 176.000 -0.135 0.000 1.078 99 Q CA 0.085 55.730 55.803 -0.262 0.000 1.041 99 Q CB 0.193 28.733 28.738 -0.330 0.000 1.228 99 Q HN 0.613 nan 8.270 nan 0.000 0.603 100 N N 1.067 119.705 118.700 -0.103 0.000 2.617 100 N HA 0.275 5.015 4.740 -0.000 0.000 0.263 100 N C -2.247 173.240 175.510 -0.038 0.000 1.074 100 N CA -1.028 51.989 53.050 -0.057 0.000 0.841 100 N CB 1.041 39.504 38.487 -0.040 0.000 1.221 100 N HN 0.335 nan 8.380 nan 0.000 0.529 101 P HA 0.421 nan 4.420 nan 0.000 0.277 101 P C -2.891 174.378 177.300 -0.051 0.000 1.276 101 P CA -1.016 62.063 63.100 -0.034 0.000 0.788 101 P CB 0.169 31.858 31.700 -0.018 0.000 1.114 102 P HA 0.090 nan 4.420 nan 0.000 0.272 102 P C -0.414 176.879 177.300 -0.012 0.000 1.240 102 P CA -0.256 62.818 63.100 -0.044 0.000 0.791 102 P CB 0.257 31.941 31.700 -0.028 0.000 0.978 103 C N 2.214 121.528 119.300 0.023 0.000 2.566 103 C HA 0.468 4.928 4.460 -0.000 0.000 0.393 103 C C 1.485 176.589 174.990 0.190 0.000 1.309 103 C CA 0.200 59.264 59.018 0.076 0.000 1.801 103 C CB -0.686 27.064 27.740 0.017 0.000 2.493 103 C HN 0.656 nan 8.230 nan 0.000 0.575 104 G N 2.646 111.513 108.800 0.111 0.000 2.543 104 G HA2 0.283 4.243 3.960 -0.000 0.000 0.267 104 G HA3 0.283 4.243 3.960 -0.000 0.000 0.267 104 G C 0.714 175.695 174.900 0.134 0.000 1.406 104 G CA -0.590 44.563 45.100 0.088 0.000 1.048 104 G HN 0.745 nan 8.290 nan 0.000 0.548 105 R N -0.065 120.479 120.500 0.073 0.000 2.323 105 R HA 0.014 4.354 4.340 -0.000 0.000 0.198 105 R C 1.584 177.937 176.300 0.089 0.000 0.988 105 R CA 0.953 57.108 56.100 0.092 0.000 1.041 105 R CB 0.157 30.488 30.300 0.051 0.000 0.926 105 R HN 0.681 nan 8.270 nan 0.000 0.476 106 D N -0.360 120.074 120.400 0.056 0.000 2.333 106 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 106 D C 0.256 176.550 176.300 -0.010 0.000 0.984 106 D CA 0.248 54.261 54.000 0.022 0.000 0.873 106 D CB -0.194 40.606 40.800 0.000 0.000 0.935 106 D HN -0.211 nan 8.370 nan 0.000 0.521 107 T N 0.480 115.042 114.554 0.013 0.000 2.882 107 T HA 0.099 4.449 4.350 -0.000 0.000 0.330 107 T C 0.036 174.721 174.700 -0.024 0.000 1.075 107 T CA 0.217 62.301 62.100 -0.027 0.000 1.129 107 T CB 1.212 70.084 68.868 0.007 0.000 1.071 107 T HN -0.054 nan 8.240 nan 0.000 0.531 108 V N 4.202 124.074 119.914 -0.070 0.000 2.398 108 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 108 V C 0.022 176.218 176.094 0.170 0.000 1.014 108 V CA -0.806 61.522 62.300 0.047 0.000 0.838 108 V CB 1.574 33.380 31.823 -0.030 0.000 1.018 108 V HN 0.728 nan 8.190 nan 0.000 0.432 109 V N 6.197 126.230 119.914 0.198 0.000 2.614 109 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 109 V C 0.099 176.366 176.094 0.288 0.000 1.049 109 V CA -0.064 62.358 62.300 0.203 0.000 1.038 109 V CB 1.399 33.301 31.823 0.132 0.000 0.980 109 V HN 0.652 nan 8.190 nan 0.000 0.481 110 I N 3.916 124.636 120.570 0.249 0.000 2.382 110 I HA 0.559 4.729 4.170 -0.000 0.000 0.285 110 I C 0.359 176.570 176.117 0.156 0.000 1.007 110 I CA -0.423 61.018 61.300 0.236 0.000 1.142 110 I CB 1.536 39.678 38.000 0.237 0.000 1.289 110 I HN 0.663 nan 8.210 nan 0.000 0.453 111 A N 7.220 130.135 122.820 0.158 0.000 2.269 111 A HA 0.597 4.917 4.320 -0.000 0.000 0.302 111 A C -0.671 176.878 177.584 -0.059 0.000 1.266 111 A CA -0.283 51.800 52.037 0.076 0.000 0.894 111 A CB 0.410 19.501 19.000 0.152 0.000 1.147 111 A HN 0.614 nan 8.150 nan 0.000 0.537 112 L N 3.787 124.926 121.223 -0.140 0.000 2.408 112 L HA 0.734 5.074 4.340 -0.000 0.000 0.257 112 L C 0.227 176.915 176.870 -0.303 0.000 1.053 112 L CA 0.810 55.447 54.840 -0.338 0.000 0.922 112 L CB 0.446 42.257 42.059 -0.413 0.000 1.261 112 L HN 0.983 nan 8.230 nan 0.000 0.458 113 G N 1.299 109.917 108.800 -0.304 0.000 2.341 113 G HA2 0.467 4.427 3.960 -0.000 0.000 0.299 113 G HA3 0.467 4.427 3.960 -0.000 0.000 0.299 113 G C -0.496 174.282 174.900 -0.204 0.000 1.274 113 G CA -0.158 44.800 45.100 -0.237 0.000 0.853 113 G HN 0.682 nan 8.290 nan 0.000 0.493 114 G N -1.043 107.676 108.800 -0.135 0.000 2.546 114 G HA2 0.482 4.442 3.960 -0.000 0.000 0.239 114 G HA3 0.482 4.442 3.960 -0.000 0.000 0.239 114 G C 1.470 176.331 174.900 -0.066 0.000 1.476 114 G CA 0.773 45.813 45.100 -0.101 0.000 1.064 114 G HN 1.594 nan 8.290 nan 0.000 0.561 115 G N -1.289 107.487 108.800 -0.041 0.000 2.432 115 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.219 115 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.219 115 G C 1.626 176.510 174.900 -0.028 0.000 1.135 115 G CA 1.335 46.419 45.100 -0.027 0.000 0.767 115 G HN 0.368 nan 8.290 nan 0.000 0.550 116 V N 1.594 121.490 119.914 -0.030 0.000 2.270 116 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 116 V C 2.703 178.786 176.094 -0.018 0.000 1.043 116 V CA 1.125 63.410 62.300 -0.024 0.000 1.014 116 V CB -0.328 31.483 31.823 -0.021 0.000 0.645 116 V HN 0.272 nan 8.190 nan 0.000 0.447 117 I N 0.983 121.538 120.570 -0.026 0.000 2.614 117 I HA -0.100 4.070 4.170 -0.000 0.000 0.258 117 I C 2.417 178.532 176.117 -0.004 0.000 1.189 117 I CA 1.717 63.004 61.300 -0.022 0.000 1.462 117 I CB -1.689 36.283 38.000 -0.047 0.000 1.092 117 I HN 0.409 nan 8.210 nan 0.000 0.442 118 G N 0.639 109.439 108.800 0.000 0.000 2.404 118 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.213 118 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.213 118 G C 1.293 176.231 174.900 0.063 0.000 1.189 118 G CA 0.316 45.444 45.100 0.048 0.000 0.796 118 G HN 0.258 nan 8.290 nan 0.000 0.532 119 D N 0.322 120.738 120.400 0.026 0.000 2.097 119 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 119 D C 2.437 178.757 176.300 0.033 0.000 0.989 119 D CA 0.559 54.568 54.000 0.016 0.000 0.827 119 D CB -0.406 40.380 40.800 -0.024 0.000 0.966 119 D HN 0.174 nan 8.370 nan 0.000 0.456 120 L N 0.993 122.232 121.223 0.027 0.000 1.971 120 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 120 L C 2.307 179.177 176.870 -0.000 0.000 1.072 120 L CA 1.916 56.779 54.840 0.039 0.000 0.758 120 L CB -1.069 40.994 42.059 0.007 0.000 0.889 120 L HN -0.023 nan 8.230 nan 0.000 0.433 121 T N -0.563 113.971 114.554 -0.033 0.000 2.684 121 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 121 T C 1.665 176.212 174.700 -0.255 0.000 1.036 121 T CA 1.346 63.392 62.100 -0.089 0.000 1.148 121 T CB -0.949 67.915 68.868 -0.005 0.000 0.863 121 T HN 0.625 nan 8.240 nan 0.000 0.436 122 G N 0.639 109.269 108.800 -0.283 0.000 2.440 122 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 122 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 122 G C 1.360 176.089 174.900 -0.286 0.000 1.154 122 G CA 0.429 45.128 45.100 -0.669 0.000 0.767 122 G HN 0.413 nan 8.290 nan 0.000 0.552 123 F N 1.577 121.374 119.950 -0.255 0.000 2.084 123 F HA -0.027 4.499 4.527 -0.000 0.000 0.296 123 F C 2.765 178.416 175.800 -0.249 0.000 1.111 123 F CA 0.663 58.537 58.000 -0.210 0.000 1.224 123 F CB -0.713 38.206 39.000 -0.136 0.000 0.991 123 F HN 0.016 nan 8.300 nan 0.000 0.471 124 V N 0.683 120.467 119.914 -0.216 0.000 2.380 124 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 124 V C 2.723 178.658 176.094 -0.265 0.000 1.063 124 V CA 1.927 64.049 62.300 -0.296 0.000 1.055 124 V CB -1.748 29.940 31.823 -0.226 0.000 0.657 124 V HN 0.446 nan 8.190 nan 0.000 0.455 125 A N 0.490 123.139 122.820 -0.286 0.000 1.970 125 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 125 A C 2.482 179.774 177.584 -0.485 0.000 1.170 125 A CA 1.641 53.538 52.037 -0.232 0.000 0.645 125 A CB -0.586 18.318 19.000 -0.160 0.000 0.816 125 A HN 0.681 nan 8.150 nan 0.000 0.447 126 S N -0.276 114.962 115.700 -0.769 0.000 2.447 126 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 126 S C 1.637 175.738 174.600 -0.831 0.000 1.006 126 S CA 1.849 59.235 58.200 -1.357 0.000 0.957 126 S CB -0.821 61.981 63.200 -0.664 0.000 0.773 126 S HN 0.784 nan 8.310 nan 0.000 0.507 127 T N -3.744 110.510 114.554 -0.499 0.000 2.985 127 T HA 0.247 4.597 4.350 -0.000 0.000 0.254 127 T C 0.247 174.801 174.700 -0.243 0.000 1.021 127 T CA -0.567 61.314 62.100 -0.364 0.000 0.957 127 T CB -0.659 67.973 68.868 -0.394 0.000 1.047 127 T HN 0.282 nan 8.240 nan 0.000 0.511 128 Y N 3.850 123.964 120.300 -0.311 0.000 2.713 128 Y HA 0.269 4.819 4.550 -0.000 0.000 0.341 128 Y C 1.031 176.839 175.900 -0.153 0.000 1.167 128 Y CA -0.576 57.402 58.100 -0.203 0.000 1.503 128 Y CB -0.618 37.747 38.460 -0.158 0.000 1.199 128 Y HN 0.256 nan 8.280 nan 0.000 0.525 129 M N 5.746 125.045 119.600 -0.501 0.000 2.393 129 M HA -0.465 4.015 4.480 -0.000 0.000 0.201 129 M C 0.741 176.929 176.300 -0.187 0.000 0.403 129 M CA 1.360 56.444 55.300 -0.360 0.000 0.471 129 M CB -1.043 31.323 32.600 -0.390 0.000 1.669 129 M HN 0.908 nan 8.290 nan 0.000 0.864 130 R N -2.862 117.524 120.500 -0.189 0.000 3.922 130 R HA -0.135 4.205 4.340 -0.000 0.000 0.447 130 R C 0.464 176.650 176.300 -0.190 0.000 1.035 130 R CA 0.941 56.942 56.100 -0.165 0.000 1.289 130 R CB -2.189 28.054 30.300 -0.095 0.000 1.906 130 R HN 1.180 nan 8.270 nan 0.000 0.540 131 G N -0.488 108.217 108.800 -0.158 0.000 2.380 131 G HA2 0.322 4.282 3.960 -0.000 0.000 0.250 131 G HA3 0.322 4.282 3.960 -0.000 0.000 0.250 131 G C -0.771 174.272 174.900 0.239 0.000 1.578 131 G CA -0.426 44.615 45.100 -0.098 0.000 0.974 131 G HN 0.726 nan 8.290 nan 0.000 0.680 132 V N -0.270 119.851 119.914 0.346 0.000 3.078 132 V HA 0.902 5.022 4.120 -0.000 0.000 0.311 132 V C 0.257 176.672 176.094 0.533 0.000 1.138 132 V CA -1.639 60.882 62.300 0.368 0.000 1.007 132 V CB 1.787 33.767 31.823 0.261 0.000 1.045 132 V HN 0.987 nan 8.190 nan 0.000 0.432 133 R N 1.626 122.347 120.500 0.369 0.000 2.707 133 R HA 0.657 4.997 4.340 -0.000 0.000 0.270 133 R C -0.925 175.639 176.300 0.440 0.000 1.083 133 R CA -0.019 56.294 56.100 0.354 0.000 1.182 133 R CB 0.585 30.991 30.300 0.176 0.000 1.084 133 R HN 1.006 nan 8.270 nan 0.000 0.528 134 Y N -2.521 117.878 120.300 0.167 0.000 2.624 134 Y HA 0.538 5.088 4.550 -0.000 0.000 0.334 134 Y C -1.500 174.479 175.900 0.131 0.000 1.155 134 Y CA -1.597 56.600 58.100 0.162 0.000 1.046 134 Y CB 0.669 39.235 38.460 0.177 0.000 1.316 134 Y HN 0.346 nan 8.280 nan 0.000 0.457 135 V N 0.038 119.988 119.914 0.060 0.000 2.769 135 V HA 0.657 4.776 4.120 -0.000 0.000 0.312 135 V C -0.917 175.177 176.094 -0.001 0.000 1.061 135 V CA -0.942 61.323 62.300 -0.058 0.000 0.931 135 V CB 1.933 33.881 31.823 0.208 0.000 1.010 135 V HN 0.861 nan 8.190 nan 0.000 0.433 136 Q N 1.908 121.649 119.800 -0.099 0.000 2.257 136 Q HA 0.601 4.941 4.340 -0.000 0.000 0.255 136 Q C -0.972 175.051 176.000 0.039 0.000 0.920 136 Q CA -0.415 55.377 55.803 -0.019 0.000 0.927 136 Q CB 2.257 30.949 28.738 -0.077 0.000 1.229 136 Q HN 0.784 nan 8.270 nan 0.000 0.433 137 V N 5.130 125.037 119.914 -0.012 0.000 2.313 137 V HA 0.198 4.318 4.120 -0.000 0.000 0.262 137 V C -2.172 173.748 176.094 -0.289 0.000 1.011 137 V CA -1.515 60.739 62.300 -0.077 0.000 0.858 137 V CB 1.052 32.746 31.823 -0.216 0.000 1.104 137 V HN 0.579 nan 8.190 nan 0.000 0.456 138 P HA 0.071 nan 4.420 nan 0.000 0.263 138 P C 0.709 177.728 177.300 -0.467 0.000 1.195 138 P CA 0.446 63.392 63.100 -0.257 0.000 0.762 138 P CB 1.004 32.623 31.700 -0.136 0.000 0.799 139 T N -1.215 113.002 114.554 -0.562 0.000 3.044 139 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 139 T C 0.626 175.162 174.700 -0.273 0.000 1.019 139 T CA -0.069 61.597 62.100 -0.723 0.000 0.921 139 T CB -0.370 67.990 68.868 -0.847 0.000 1.053 139 T HN 0.530 nan 8.240 nan 0.000 0.533 140 T N -0.704 113.739 114.554 -0.184 0.000 2.893 140 T HA 0.610 4.960 4.350 -0.000 0.000 0.291 140 T C 0.763 175.392 174.700 -0.119 0.000 1.028 140 T CA -0.917 61.123 62.100 -0.101 0.000 0.995 140 T CB 1.946 70.765 68.868 -0.081 0.000 1.051 140 T HN -0.063 nan 8.240 nan 0.000 0.470 141 L N 2.463 123.593 121.223 -0.155 0.000 2.012 141 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 141 L C 2.291 179.041 176.870 -0.199 0.000 1.073 141 L CA 1.718 56.404 54.840 -0.256 0.000 0.748 141 L CB -0.902 40.836 42.059 -0.537 0.000 0.891 141 L HN 0.862 nan 8.230 nan 0.000 0.431 142 L N -1.046 120.085 121.223 -0.153 0.000 2.127 142 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 142 L C 2.329 179.163 176.870 -0.060 0.000 1.089 142 L CA 1.442 56.228 54.840 -0.089 0.000 0.757 142 L CB -0.327 41.711 42.059 -0.034 0.000 0.899 142 L HN 0.387 nan 8.230 nan 0.000 0.434 143 A N -0.466 122.308 122.820 -0.076 0.000 1.930 143 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 143 A C 2.146 179.683 177.584 -0.077 0.000 1.176 143 A CA 1.281 53.276 52.037 -0.069 0.000 0.632 143 A CB -0.331 18.613 19.000 -0.093 0.000 0.819 143 A HN 0.503 nan 8.150 nan 0.000 0.445 144 M N 0.070 119.611 119.600 -0.097 0.000 2.254 144 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 144 M C 1.883 178.131 176.300 -0.086 0.000 1.066 144 M CA 1.624 56.868 55.300 -0.093 0.000 1.123 144 M CB -0.377 32.159 32.600 -0.106 0.000 1.388 144 M HN 0.366 nan 8.290 nan 0.000 0.425 145 V N -3.429 116.430 119.914 -0.092 0.000 3.506 145 V HA 0.089 4.209 4.120 -0.000 0.000 0.263 145 V C 0.793 176.862 176.094 -0.042 0.000 1.203 145 V CA 1.679 63.934 62.300 -0.076 0.000 1.133 145 V CB -0.021 31.740 31.823 -0.103 0.000 0.802 145 V HN 0.400 nan 8.190 nan 0.000 0.459 146 D N 0.310 120.691 120.400 -0.032 0.000 2.410 146 D HA -0.013 4.626 4.640 -0.000 0.000 0.218 146 D C 1.961 178.261 176.300 0.000 0.000 1.359 146 D CA 1.029 55.026 54.000 -0.005 0.000 1.348 146 D CB -0.073 40.742 40.800 0.025 0.000 1.797 146 D HN 0.341 nan 8.370 nan 0.000 0.409 147 S N -0.066 115.637 115.700 0.006 0.000 2.423 147 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 147 S C 1.893 176.494 174.600 0.002 0.000 1.014 147 S CA 1.747 59.953 58.200 0.010 0.000 0.965 147 S CB -0.593 62.613 63.200 0.010 0.000 0.785 147 S HN 0.297 nan 8.310 nan 0.000 0.495 148 S N 0.460 116.149 115.700 -0.018 0.000 2.558 148 S HA 0.370 4.840 4.470 -0.000 0.000 0.217 148 S C 0.493 175.073 174.600 -0.033 0.000 0.975 148 S CA -0.501 57.687 58.200 -0.020 0.000 0.912 148 S CB -0.595 62.576 63.200 -0.048 0.000 0.776 148 S HN 0.563 nan 8.310 nan 0.000 0.526 149 I N 0.844 121.394 120.570 -0.033 0.000 2.493 149 I HA 0.627 4.797 4.170 -0.000 0.000 0.298 149 I C 1.241 177.339 176.117 -0.030 0.000 0.998 149 I CA -0.086 61.188 61.300 -0.044 0.000 1.137 149 I CB 1.747 39.718 38.000 -0.049 0.000 1.310 149 I HN 0.329 nan 8.210 nan 0.000 0.445 150 G N 3.158 111.935 108.800 -0.039 0.000 2.436 150 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.204 150 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.204 150 G C 0.964 175.858 174.900 -0.011 0.000 1.026 150 G CA -0.113 44.968 45.100 -0.032 0.000 0.658 150 G HN 1.522 nan 8.290 nan 0.000 0.499 151 G N -0.078 108.736 108.800 0.025 0.000 2.175 151 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 151 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 151 G C 0.244 175.214 174.900 0.117 0.000 0.982 151 G CA 1.139 46.291 45.100 0.087 0.000 0.641 151 G HN 0.916 nan 8.290 nan 0.000 0.527 152 K N 1.914 122.349 120.400 0.058 0.000 2.379 152 K HA 0.475 4.795 4.320 -0.000 0.000 0.284 152 K C 0.600 177.214 176.600 0.023 0.000 1.044 152 K CA 0.925 57.228 56.287 0.027 0.000 0.974 152 K CB 0.588 33.085 32.500 -0.005 0.000 0.962 152 K HN 0.473 nan 8.250 nan 0.000 0.474 153 T N -0.636 113.903 114.554 -0.026 0.000 2.883 153 T HA 0.867 5.217 4.350 -0.000 0.000 0.296 153 T C -0.854 173.681 174.700 -0.274 0.000 1.117 153 T CA -0.778 61.278 62.100 -0.074 0.000 1.006 153 T CB 2.129 70.999 68.868 0.005 0.000 1.191 153 T HN 0.633 nan 8.240 nan 0.000 0.508 154 A N 0.563 123.198 122.820 -0.308 0.000 2.410 154 A HA 0.753 5.073 4.320 -0.000 0.000 0.300 154 A C -1.804 175.652 177.584 -0.213 0.000 1.077 154 A CA -0.515 51.237 52.037 -0.476 0.000 0.610 154 A CB 0.079 18.879 19.000 -0.334 0.000 1.371 154 A HN 1.989 nan 8.150 nan 0.000 0.510 155 I N -2.708 117.768 120.570 -0.157 0.000 3.191 155 I HA 0.813 4.983 4.170 -0.000 0.000 0.313 155 I C -1.547 174.536 176.117 -0.056 0.000 1.193 155 I CA -0.671 60.619 61.300 -0.016 0.000 0.968 155 I CB 2.212 40.286 38.000 0.124 0.000 1.262 155 I HN 0.398 nan 8.210 nan 0.000 0.456 156 D N 1.621 122.000 120.400 -0.034 0.000 2.228 156 D HA 0.568 5.208 4.640 -0.000 0.000 0.247 156 D C -0.573 175.714 176.300 -0.021 0.000 0.995 156 D CA -0.056 53.916 54.000 -0.047 0.000 0.903 156 D CB 2.274 43.044 40.800 -0.050 0.000 1.205 156 D HN 0.863 nan 8.370 nan 0.000 0.459 157 T N -2.587 111.952 114.554 -0.025 0.000 2.930 157 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 157 T C -2.147 172.551 174.700 -0.003 0.000 1.052 157 T CA -1.983 60.112 62.100 -0.007 0.000 1.017 157 T CB 1.897 70.761 68.868 -0.007 0.000 1.137 157 T HN -0.117 nan 8.240 nan 0.000 0.511 158 P HA 0.042 nan 4.420 nan 0.000 0.223 158 P C 0.829 178.150 177.300 0.035 0.000 1.140 158 P CA 0.843 63.956 63.100 0.020 0.000 0.783 158 P CB -0.024 31.690 31.700 0.023 0.000 0.759 159 L N -2.933 118.306 121.223 0.028 0.000 2.640 159 L HA 0.396 4.736 4.340 -0.000 0.000 0.230 159 L C 1.026 177.899 176.870 0.005 0.000 1.123 159 L CA -0.144 54.723 54.840 0.044 0.000 0.900 159 L CB 0.065 42.144 42.059 0.034 0.000 1.146 159 L HN 0.048 nan 8.230 nan 0.000 0.484 160 G N -0.833 107.957 108.800 -0.018 0.000 2.356 160 G HA2 0.047 4.007 3.960 -0.000 0.000 0.300 160 G HA3 0.047 4.007 3.960 -0.000 0.000 0.300 160 G C -1.600 173.244 174.900 -0.094 0.000 1.331 160 G CA -0.929 44.140 45.100 -0.052 0.000 0.905 160 G HN -0.277 nan 8.290 nan 0.000 0.587 161 K N 1.420 121.726 120.400 -0.157 0.000 2.249 161 K HA 0.275 4.595 4.320 -0.000 0.000 0.280 161 K C 0.390 176.818 176.600 -0.286 0.000 1.033 161 K CA -0.521 55.617 56.287 -0.247 0.000 0.946 161 K CB 0.522 32.779 32.500 -0.404 0.000 1.005 161 K HN 0.622 nan 8.250 nan 0.000 0.469 162 N N 2.545 121.106 118.700 -0.232 0.000 2.696 162 N HA -0.234 4.506 4.740 -0.000 0.000 0.271 162 N C 0.573 175.969 175.510 -0.190 0.000 0.997 162 N CA 0.440 53.363 53.050 -0.212 0.000 0.801 162 N CB -0.922 37.430 38.487 -0.225 0.000 0.913 162 N HN 0.518 nan 8.380 nan 0.000 0.557 163 L N -0.881 120.252 121.223 -0.151 0.000 2.307 163 L HA 0.136 4.476 4.340 -0.000 0.000 0.211 163 L C 0.800 177.599 176.870 -0.118 0.000 1.099 163 L CA 0.794 55.561 54.840 -0.122 0.000 0.816 163 L CB 0.101 42.105 42.059 -0.090 0.000 0.952 163 L HN 0.236 nan 8.230 nan 0.000 0.455 164 I N -0.227 120.263 120.570 -0.135 0.000 2.465 164 I HA 0.643 4.813 4.170 -0.000 0.000 0.291 164 I C 0.318 176.189 176.117 -0.410 0.000 1.014 164 I CA -0.159 61.054 61.300 -0.143 0.000 1.093 164 I CB 1.075 39.073 38.000 -0.004 0.000 1.267 164 I HN 0.041 nan 8.210 nan 0.000 0.431 165 G N 3.713 112.157 108.800 -0.593 0.000 2.335 165 G HA2 0.737 4.697 3.960 -0.000 0.000 0.291 165 G HA3 0.737 4.697 3.960 -0.000 0.000 0.291 165 G C -2.116 172.374 174.900 -0.683 0.000 1.261 165 G CA 0.164 44.457 45.100 -1.345 0.000 0.871 165 G HN 0.901 nan 8.290 nan 0.000 0.491 166 A N -1.201 121.327 122.820 -0.486 0.000 2.599 166 A HA 0.766 5.086 4.320 -0.000 0.000 0.290 166 A C -1.468 176.124 177.584 0.014 0.000 1.101 166 A CA -0.563 51.424 52.037 -0.084 0.000 0.674 166 A CB 1.053 20.112 19.000 0.099 0.000 1.277 166 A HN 0.985 nan 8.150 nan 0.000 0.419 167 I N 1.577 122.214 120.570 0.111 0.000 2.347 167 I HA 0.229 4.399 4.170 -0.000 0.000 0.283 167 I C -1.041 175.271 176.117 0.325 0.000 1.058 167 I CA 0.107 61.499 61.300 0.152 0.000 1.202 167 I CB 0.459 38.511 38.000 0.086 0.000 1.386 167 I HN 0.651 nan 8.210 nan 0.000 0.475 168 W N 7.377 128.729 121.300 0.087 0.000 2.424 168 W HA 0.325 4.985 4.660 -0.000 0.000 0.318 168 W C -0.543 176.113 176.519 0.228 0.000 1.016 168 W CA -0.823 56.611 57.345 0.149 0.000 1.268 168 W CB 1.813 31.365 29.460 0.153 0.000 1.297 168 W HN 0.403 nan 8.180 nan 0.000 0.428 169 Q N 6.129 125.884 119.800 -0.074 0.000 2.313 169 Q HA 0.159 4.499 4.340 -0.000 0.000 0.266 169 Q C -1.893 173.971 176.000 -0.227 0.000 0.989 169 Q CA -1.527 54.202 55.803 -0.123 0.000 0.890 169 Q CB 0.635 29.260 28.738 -0.188 0.000 1.200 169 Q HN 0.270 nan 8.270 nan 0.000 0.396 170 P HA 0.121 nan 4.420 nan 0.000 0.277 170 P C -0.016 177.040 177.300 -0.406 0.000 1.240 170 P CA -0.184 62.471 63.100 -0.741 0.000 0.798 170 P CB 0.901 32.093 31.700 -0.846 0.000 0.979 171 T N 0.211 114.568 114.554 -0.328 0.000 2.942 171 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 171 T C 0.717 175.307 174.700 -0.184 0.000 1.062 171 T CA 1.229 63.218 62.100 -0.186 0.000 1.139 171 T CB -0.033 68.786 68.868 -0.082 0.000 0.883 171 T HN 0.347 nan 8.240 nan 0.000 0.468 172 K N 0.411 120.663 120.400 -0.246 0.000 2.527 172 K HA 0.591 4.911 4.320 -0.000 0.000 0.260 172 K C -1.457 174.869 176.600 -0.458 0.000 0.937 172 K CA -0.531 55.538 56.287 -0.363 0.000 0.826 172 K CB 2.664 34.935 32.500 -0.381 0.000 1.359 172 K HN 0.066 nan 8.250 nan 0.000 0.434 173 I N 2.497 122.743 120.570 -0.540 0.000 2.468 173 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 173 I C -1.204 174.669 176.117 -0.406 0.000 1.039 173 I CA -0.855 60.226 61.300 -0.364 0.000 1.074 173 I CB 1.275 39.144 38.000 -0.218 0.000 1.228 173 I HN 0.414 nan 8.210 nan 0.000 0.436 174 Y N 6.582 126.904 120.300 0.037 0.000 2.593 174 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 174 Y C 0.024 175.952 175.900 0.046 0.000 0.986 174 Y CA -0.822 57.327 58.100 0.081 0.000 1.262 174 Y CB 0.646 39.219 38.460 0.189 0.000 1.098 174 Y HN 0.395 nan 8.280 nan 0.000 0.506 175 I N 3.232 123.861 120.570 0.099 0.000 2.278 175 I HA 0.014 4.184 4.170 -0.000 0.000 0.300 175 I C 0.167 176.289 176.117 0.009 0.000 1.174 175 I CA -0.038 61.278 61.300 0.026 0.000 1.347 175 I CB -0.197 37.770 38.000 -0.056 0.000 1.473 175 I HN 0.432 nan 8.210 nan 0.000 0.595 176 D N 6.017 126.479 120.400 0.104 0.000 2.441 176 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 176 D C 1.220 177.454 176.300 -0.111 0.000 1.156 176 D CA -0.155 53.825 54.000 -0.034 0.000 0.896 176 D CB 0.712 41.446 40.800 -0.110 0.000 1.028 176 D HN 0.356 nan 8.370 nan 0.000 0.509 177 L N 2.567 123.573 121.223 -0.361 0.000 2.089 177 L HA -0.195 4.144 4.340 -0.000 0.000 0.213 177 L C 2.217 179.030 176.870 -0.095 0.000 1.079 177 L CA 1.133 55.712 54.840 -0.434 0.000 0.758 177 L CB -0.324 40.997 42.059 -1.231 0.000 0.891 177 L HN 0.486 nan 8.230 nan 0.000 0.433 178 E N 0.053 120.240 120.200 -0.021 0.000 2.273 178 E HA -0.251 4.098 4.350 -0.000 0.000 0.198 178 E C 1.940 178.586 176.600 0.077 0.000 1.002 178 E CA 1.098 57.601 56.400 0.172 0.000 0.828 178 E CB -0.024 29.721 29.700 0.075 0.000 0.747 178 E HN 0.424 nan 8.360 nan 0.000 0.491 179 F N 0.107 120.082 119.950 0.041 0.000 2.365 179 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 179 F C 1.834 177.709 175.800 0.126 0.000 1.090 179 F CA 0.663 58.650 58.000 -0.021 0.000 1.408 179 F CB -0.075 38.803 39.000 -0.203 0.000 1.060 179 F HN 0.056 nan 8.300 nan 0.000 0.534 180 L N -0.472 120.964 121.223 0.355 0.000 2.291 180 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 180 L C 2.196 179.390 176.870 0.540 0.000 1.120 180 L CA 0.626 55.726 54.840 0.434 0.000 0.799 180 L CB -0.545 41.755 42.059 0.401 0.000 0.925 180 L HN 0.024 nan 8.230 nan 0.000 0.446 181 E N 0.055 120.527 120.200 0.453 0.000 2.209 181 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 181 E C 1.953 178.699 176.600 0.244 0.000 0.993 181 E CA 1.912 58.510 56.400 0.330 0.000 0.819 181 E CB -0.221 29.646 29.700 0.278 0.000 0.745 181 E HN 0.584 nan 8.360 nan 0.000 0.477 182 T N -1.995 112.732 114.554 0.288 0.000 3.044 182 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 182 T C 0.679 175.511 174.700 0.220 0.000 1.019 182 T CA -0.509 61.729 62.100 0.229 0.000 0.921 182 T CB -0.046 68.974 68.868 0.253 0.000 1.053 182 T HN -0.091 nan 8.240 nan 0.000 0.533 183 L N 3.776 125.160 121.223 0.270 0.000 2.534 183 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 183 L C -2.414 174.588 176.870 0.220 0.000 1.178 183 L CA -1.708 53.281 54.840 0.248 0.000 0.907 183 L CB 0.040 42.288 42.059 0.316 0.000 1.164 183 L HN -0.044 nan 8.230 nan 0.000 0.482 184 P HA -0.009 nan 4.420 nan 0.000 0.268 184 P C 0.931 178.330 177.300 0.165 0.000 1.208 184 P CA -0.339 62.839 63.100 0.130 0.000 0.777 184 P CB 0.562 32.320 31.700 0.097 0.000 0.875 185 V N 2.498 122.486 119.914 0.124 0.000 2.252 185 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 185 V C 2.473 178.673 176.094 0.177 0.000 1.056 185 V CA 2.118 64.498 62.300 0.133 0.000 1.022 185 V CB -1.000 30.864 31.823 0.069 0.000 0.641 185 V HN 0.637 nan 8.190 nan 0.000 0.445 186 R N -0.111 120.464 120.500 0.126 0.000 2.083 186 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 186 R C 2.381 178.757 176.300 0.126 0.000 1.137 186 R CA 1.898 58.065 56.100 0.112 0.000 0.951 186 R CB -0.275 30.069 30.300 0.074 0.000 0.851 186 R HN 0.511 nan 8.270 nan 0.000 0.434 187 E N 0.009 120.283 120.200 0.123 0.000 2.130 187 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 187 E C 1.694 178.358 176.600 0.107 0.000 0.998 187 E CA 1.116 57.574 56.400 0.096 0.000 0.806 187 E CB -0.423 29.331 29.700 0.090 0.000 0.738 187 E HN 0.342 nan 8.360 nan 0.000 0.459 188 F N 0.919 120.909 119.950 0.067 0.000 2.113 188 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 188 F C 2.120 177.952 175.800 0.052 0.000 1.103 188 F CA 0.873 58.919 58.000 0.077 0.000 1.248 188 F CB -0.193 38.890 39.000 0.139 0.000 0.999 188 F HN -0.086 nan 8.300 nan 0.000 0.475 189 I N 0.825 121.612 120.570 0.361 0.000 2.226 189 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 189 I C 2.198 178.360 176.117 0.075 0.000 1.100 189 I CA 1.511 62.958 61.300 0.245 0.000 1.374 189 I CB -1.241 36.881 38.000 0.204 0.000 1.057 189 I HN 0.214 nan 8.210 nan 0.000 0.413 190 N N 0.852 119.582 118.700 0.050 0.000 2.061 190 N HA -0.175 4.565 4.740 -0.000 0.000 0.193 190 N C 2.047 177.517 175.510 -0.066 0.000 1.030 190 N CA 2.049 55.095 53.050 -0.008 0.000 0.856 190 N CB -0.667 37.826 38.487 0.011 0.000 1.023 190 N HN 0.334 nan 8.380 nan 0.000 0.424 191 G N -0.087 108.648 108.800 -0.107 0.000 2.408 191 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 191 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 191 G C 1.394 176.167 174.900 -0.213 0.000 1.150 191 G CA 0.650 45.648 45.100 -0.170 0.000 0.776 191 G HN 0.224 nan 8.290 nan 0.000 0.542 192 M N 1.369 120.822 119.600 -0.246 0.000 2.331 192 M HA -0.088 4.392 4.480 -0.000 0.000 0.260 192 M C 2.819 178.968 176.300 -0.251 0.000 1.072 192 M CA 1.024 56.147 55.300 -0.294 0.000 1.065 192 M CB -1.076 31.369 32.600 -0.259 0.000 1.392 192 M HN 0.354 nan 8.290 nan 0.000 0.427 193 A N -0.162 122.562 122.820 -0.160 0.000 1.902 193 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 193 A C 2.064 179.598 177.584 -0.083 0.000 1.181 193 A CA 1.327 53.290 52.037 -0.123 0.000 0.623 193 A CB -0.390 18.526 19.000 -0.139 0.000 0.818 193 A HN 0.442 nan 8.150 nan 0.000 0.443 194 E N -0.047 120.107 120.200 -0.078 0.000 2.106 194 E HA -0.098 4.251 4.350 -0.000 0.000 0.192 194 E C 2.183 178.769 176.600 -0.022 0.000 0.984 194 E CA 1.244 57.637 56.400 -0.011 0.000 0.806 194 E CB -0.502 29.195 29.700 -0.005 0.000 0.750 194 E HN 0.426 nan 8.360 nan 0.000 0.458 195 V N 1.710 121.562 119.914 -0.102 0.000 2.358 195 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 195 V C 2.403 178.433 176.094 -0.107 0.000 1.047 195 V CA 1.396 63.623 62.300 -0.122 0.000 1.035 195 V CB -0.458 31.238 31.823 -0.211 0.000 0.658 195 V HN 0.189 nan 8.190 nan 0.000 0.452 196 I N -0.155 120.329 120.570 -0.143 0.000 2.315 196 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 196 I C 2.560 178.741 176.117 0.107 0.000 1.117 196 I CA 1.577 62.803 61.300 -0.124 0.000 1.404 196 I CB -0.492 37.419 38.000 -0.148 0.000 1.071 196 I HN 0.283 nan 8.210 nan 0.000 0.419 197 K N 1.182 121.690 120.400 0.180 0.000 1.991 197 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 197 K C 2.085 178.848 176.600 0.270 0.000 1.049 197 K CA 2.330 58.845 56.287 0.380 0.000 0.932 197 K CB -0.255 32.437 32.500 0.319 0.000 0.717 197 K HN 0.211 nan 8.250 nan 0.000 0.441 198 T N 0.949 115.601 114.554 0.164 0.000 2.737 198 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 198 T C 1.891 176.627 174.700 0.059 0.000 1.040 198 T CA 1.528 63.713 62.100 0.142 0.000 1.142 198 T CB -0.328 68.613 68.868 0.121 0.000 0.861 198 T HN 0.459 nan 8.240 nan 0.000 0.456 199 A N 1.311 124.160 122.820 0.049 0.000 1.897 199 A HA 0.347 4.667 4.320 -0.000 0.000 0.215 199 A C 2.630 180.283 177.584 0.116 0.000 1.181 199 A CA 1.421 53.481 52.037 0.038 0.000 0.620 199 A CB -0.992 18.025 19.000 0.029 0.000 0.821 199 A HN 0.503 nan 8.150 nan 0.000 0.443 200 A N 0.262 123.218 122.820 0.227 0.000 2.125 200 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 200 A C 1.803 179.225 177.584 -0.269 0.000 1.156 200 A CA 1.370 53.448 52.037 0.068 0.000 0.671 200 A CB -0.760 18.280 19.000 0.067 0.000 0.794 200 A HN 0.996 nan 8.150 nan 0.000 0.459 201 I N -3.757 116.702 120.570 -0.185 0.000 4.025 201 I HA 0.219 4.389 4.170 -0.000 0.000 0.336 201 I C 1.208 177.245 176.117 -0.134 0.000 1.390 201 I CA 0.726 61.910 61.300 -0.193 0.000 1.099 201 I CB 0.373 38.327 38.000 -0.077 0.000 1.049 201 I HN 0.207 nan 8.210 nan 0.000 0.394 202 S N -0.090 115.475 115.700 -0.225 0.000 3.597 202 S HA 0.249 4.718 4.470 -0.000 0.000 0.206 202 S C 0.677 175.126 174.600 -0.252 0.000 0.948 202 S CA 0.106 58.065 58.200 -0.401 0.000 0.863 202 S CB 0.093 62.665 63.200 -1.047 0.000 1.015 202 S HN 0.262 nan 8.310 nan 0.000 0.616 203 S N 0.867 116.454 115.700 -0.188 0.000 2.478 203 S HA 0.448 4.918 4.470 -0.000 0.000 0.312 203 S C 0.447 175.038 174.600 -0.015 0.000 1.094 203 S CA -0.519 57.621 58.200 -0.100 0.000 1.081 203 S CB 1.581 64.725 63.200 -0.094 0.000 1.007 203 S HN 0.411 nan 8.310 nan 0.000 0.475 204 E N 3.288 123.471 120.200 -0.027 0.000 2.107 204 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 204 E C 1.085 177.727 176.600 0.070 0.000 0.982 204 E CA 1.302 57.702 56.400 -0.000 0.000 0.809 204 E CB 0.091 29.760 29.700 -0.051 0.000 0.756 204 E HN 0.785 nan 8.360 nan 0.000 0.459 205 E N 0.755 120.974 120.200 0.032 0.000 2.031 205 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 205 E C 1.895 178.531 176.600 0.060 0.000 0.994 205 E CA 1.546 57.968 56.400 0.038 0.000 0.800 205 E CB -0.209 29.495 29.700 0.007 0.000 0.752 205 E HN 0.104 nan 8.360 nan 0.000 0.447 206 E N -0.444 119.781 120.200 0.042 0.000 2.153 206 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 206 E C 1.662 178.299 176.600 0.062 0.000 0.988 206 E CA 0.823 57.240 56.400 0.030 0.000 0.811 206 E CB -0.346 29.349 29.700 -0.009 0.000 0.746 206 E HN 0.283 nan 8.360 nan 0.000 0.466 207 F N 0.364 120.303 119.950 -0.019 0.000 2.113 207 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 207 F C 2.212 178.034 175.800 0.036 0.000 1.103 207 F CA 1.903 59.907 58.000 0.008 0.000 1.248 207 F CB -0.683 38.311 39.000 -0.009 0.000 0.999 207 F HN -0.014 nan 8.300 nan 0.000 0.475 208 T N 0.491 115.224 114.554 0.299 0.000 2.684 208 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 208 T C 2.209 176.970 174.700 0.101 0.000 1.036 208 T CA 1.446 63.667 62.100 0.202 0.000 1.148 208 T CB -0.877 68.073 68.868 0.136 0.000 0.863 208 T HN 0.352 nan 8.240 nan 0.000 0.436 209 A N 1.045 123.907 122.820 0.070 0.000 1.940 209 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 209 A C 2.291 179.904 177.584 0.048 0.000 1.176 209 A CA 1.281 53.347 52.037 0.048 0.000 0.631 209 A CB -0.849 18.171 19.000 0.034 0.000 0.814 209 A HN 0.494 nan 8.150 nan 0.000 0.446 210 L N -0.995 120.235 121.223 0.012 0.000 2.156 210 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 210 L C 2.574 179.523 176.870 0.130 0.000 1.095 210 L CA 1.253 56.117 54.840 0.041 0.000 0.770 210 L CB -0.431 41.538 42.059 -0.149 0.000 0.914 210 L HN 0.505 nan 8.230 nan 0.000 0.439 211 E N 0.063 120.286 120.200 0.037 0.000 2.047 211 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 211 E C 1.982 178.595 176.600 0.022 0.000 0.987 211 E CA 1.264 57.693 56.400 0.049 0.000 0.799 211 E CB -0.039 29.722 29.700 0.103 0.000 0.752 211 E HN 0.541 nan 8.360 nan 0.000 0.449 212 E N 0.811 121.035 120.200 0.040 0.000 2.110 212 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 212 E C 1.576 178.186 176.600 0.016 0.000 0.988 212 E CA 0.987 57.402 56.400 0.025 0.000 0.804 212 E CB -0.239 29.483 29.700 0.036 0.000 0.745 212 E HN 0.320 nan 8.360 nan 0.000 0.458 213 N N 0.691 119.421 118.700 0.051 0.000 2.494 213 N HA 0.012 4.752 4.740 -0.000 0.000 0.182 213 N C 1.734 177.256 175.510 0.019 0.000 1.076 213 N CA 0.259 53.353 53.050 0.073 0.000 0.908 213 N CB 0.035 38.604 38.487 0.137 0.000 0.967 213 N HN 0.087 nan 8.380 nan 0.000 0.449 214 A N 2.193 124.925 122.820 -0.147 0.000 1.873 214 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 214 A C 2.024 179.394 177.584 -0.356 0.000 1.269 214 A CA 1.755 53.392 52.037 -0.667 0.000 0.671 214 A CB -0.760 17.829 19.000 -0.685 0.000 0.842 214 A HN 0.308 nan 8.150 nan 0.000 0.460 215 E N -1.452 118.628 120.200 -0.199 0.000 2.012 215 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 215 E C 2.269 178.836 176.600 -0.055 0.000 1.007 215 E CA 1.826 58.159 56.400 -0.112 0.000 0.816 215 E CB -0.521 29.136 29.700 -0.072 0.000 0.762 215 E HN 0.691 nan 8.360 nan 0.000 0.451 216 T N 1.837 116.378 114.554 -0.021 0.000 2.624 216 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 216 T C 2.035 176.759 174.700 0.040 0.000 1.041 216 T CA 1.560 63.669 62.100 0.015 0.000 1.159 216 T CB -0.386 68.505 68.868 0.039 0.000 0.863 216 T HN 0.129 nan 8.240 nan 0.000 0.434 217 I N 0.304 120.919 120.570 0.075 0.000 2.113 217 I HA -0.133 4.037 4.170 -0.000 0.000 0.238 217 I C 2.386 178.533 176.117 0.050 0.000 1.070 217 I CA 0.969 62.347 61.300 0.130 0.000 1.332 217 I CB -0.438 37.728 38.000 0.277 0.000 1.044 217 I HN 0.143 nan 8.210 nan 0.000 0.402 218 L N 1.103 122.346 121.223 0.035 0.000 2.187 218 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 218 L C 2.327 179.173 176.870 -0.040 0.000 1.100 218 L CA 1.849 56.688 54.840 -0.001 0.000 0.765 218 L CB -0.698 41.342 42.059 -0.033 0.000 0.904 218 L HN 0.138 nan 8.230 nan 0.000 0.437 219 K N -1.425 118.953 120.400 -0.037 0.000 2.186 219 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 219 K C 1.934 178.498 176.600 -0.061 0.000 1.052 219 K CA 0.802 57.063 56.287 -0.043 0.000 0.965 219 K CB 0.004 32.485 32.500 -0.033 0.000 0.746 219 K HN 0.358 nan 8.250 nan 0.000 0.457 220 A N 0.515 123.302 122.820 -0.056 0.000 1.968 220 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 220 A C 2.057 179.507 177.584 -0.223 0.000 1.169 220 A CA 0.898 52.876 52.037 -0.099 0.000 0.638 220 A CB -0.269 18.732 19.000 0.002 0.000 0.812 220 A HN 0.128 nan 8.150 nan 0.000 0.446 221 V N 0.104 119.892 119.914 -0.209 0.000 2.307 221 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 221 V C 2.591 178.574 176.094 -0.185 0.000 1.045 221 V CA 2.231 64.350 62.300 -0.302 0.000 1.024 221 V CB -0.750 30.819 31.823 -0.423 0.000 0.651 221 V HN 0.533 nan 8.190 nan 0.000 0.449 222 R N -0.071 120.358 120.500 -0.119 0.000 2.119 222 R HA 0.022 4.362 4.340 -0.000 0.000 0.222 222 R C 1.471 177.726 176.300 -0.075 0.000 1.088 222 R CA -0.001 56.056 56.100 -0.071 0.000 0.984 222 R CB -0.168 30.106 30.300 -0.043 0.000 0.884 222 R HN 0.397 nan 8.270 nan 0.000 0.447 223 R N 3.029 123.473 120.500 -0.093 0.000 2.480 223 R HA -0.050 4.290 4.340 -0.000 0.000 0.303 223 R C -0.823 175.421 176.300 -0.092 0.000 0.985 223 R CA 0.429 56.477 56.100 -0.085 0.000 1.051 223 R CB 0.375 30.621 30.300 -0.090 0.000 0.935 223 R HN 0.143 nan 8.270 nan 0.000 0.410 224 E N 2.567 122.727 120.200 -0.066 0.000 2.414 224 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 224 E C -0.538 176.021 176.600 -0.069 0.000 1.000 224 E CA -0.014 56.351 56.400 -0.058 0.000 0.914 224 E CB 1.381 31.057 29.700 -0.040 0.000 0.948 224 E HN 0.321 nan 8.360 nan 0.000 0.444 225 V N 3.193 123.067 119.914 -0.068 0.000 2.483 225 V HA 0.146 4.266 4.120 -0.000 0.000 0.295 225 V C 0.451 176.516 176.094 -0.048 0.000 1.035 225 V CA -0.452 61.806 62.300 -0.070 0.000 0.896 225 V CB 1.936 33.711 31.823 -0.081 0.000 0.986 225 V HN 0.849 nan 8.190 nan 0.000 0.447 226 T N 3.205 117.728 114.554 -0.053 0.000 2.882 226 T HA 0.311 4.661 4.350 -0.000 0.000 0.287 226 T C -1.591 173.086 174.700 -0.038 0.000 1.014 226 T CA -1.515 60.560 62.100 -0.042 0.000 1.049 226 T CB 1.044 69.884 68.868 -0.047 0.000 1.001 226 T HN 0.466 nan 8.240 nan 0.000 0.525 227 P HA -0.050 nan 4.420 nan 0.000 0.218 227 P C 1.253 178.541 177.300 -0.021 0.000 1.150 227 P CA 1.490 64.580 63.100 -0.016 0.000 0.841 227 P CB -0.235 31.457 31.700 -0.013 0.000 0.784 228 G N -1.809 106.962 108.800 -0.047 0.000 3.324 228 G HA2 0.102 4.062 3.960 -0.000 0.000 0.251 228 G HA3 0.102 4.062 3.960 -0.000 0.000 0.251 228 G C 0.177 174.982 174.900 -0.159 0.000 1.072 228 G CA -0.201 44.858 45.100 -0.068 0.000 0.787 228 G HN 0.371 nan 8.290 nan 0.000 0.537 229 E N -0.207 119.882 120.200 -0.185 0.000 2.396 229 E HA 0.529 4.879 4.350 -0.000 0.000 0.251 229 E C -1.124 175.286 176.600 -0.316 0.000 0.949 229 E CA -1.031 55.150 56.400 -0.365 0.000 0.834 229 E CB 0.944 30.505 29.700 -0.231 0.000 1.309 229 E HN 0.085 nan 8.360 nan 0.000 0.405 230 H N 0.284 119.326 119.070 -0.046 0.000 2.466 230 H HA 0.294 4.850 4.556 -0.000 0.000 0.338 230 H C 0.364 175.627 175.328 -0.108 0.000 1.091 230 H CA -0.734 55.288 56.048 -0.043 0.000 1.207 230 H CB 1.510 31.256 29.762 -0.026 0.000 1.466 230 H HN 0.559 nan 8.280 nan 0.000 0.493 231 R N 1.285 121.725 120.500 -0.101 0.000 2.211 231 R HA -0.110 4.230 4.340 -0.000 0.000 0.240 231 R C -0.062 175.835 176.300 -0.672 0.000 1.144 231 R CA 1.402 57.222 56.100 -0.467 0.000 0.992 231 R CB 0.072 29.932 30.300 -0.733 0.000 0.869 231 R HN 0.293 nan 8.270 nan 0.000 0.462 232 F N 0.232 120.250 119.950 0.114 0.000 2.928 232 F HA 0.235 4.762 4.527 -0.000 0.000 0.337 232 F C 0.282 176.136 175.800 0.091 0.000 1.259 232 F CA -0.909 57.151 58.000 0.101 0.000 1.267 232 F CB 0.138 39.232 39.000 0.156 0.000 0.986 232 F HN -0.198 nan 8.300 nan 0.000 0.507 233 E N 0.142 120.432 120.200 0.150 0.000 2.425 233 E HA 0.387 4.736 4.350 -0.000 0.000 0.258 233 E C 1.668 178.330 176.600 0.103 0.000 1.151 233 E CA 1.188 57.655 56.400 0.112 0.000 0.958 233 E CB 0.561 30.277 29.700 0.027 0.000 0.968 233 E HN 0.438 nan 8.360 nan 0.000 0.451 234 G N 2.091 110.937 108.800 0.078 0.000 2.916 234 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.234 234 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.234 234 G C 1.020 175.972 174.900 0.088 0.000 1.147 234 G CA 1.350 46.490 45.100 0.067 0.000 0.788 234 G HN 0.724 nan 8.290 nan 0.000 0.536 235 T N 0.230 114.860 114.554 0.126 0.000 3.240 235 T HA 0.522 4.872 4.350 -0.000 0.000 0.248 235 T C 1.365 176.172 174.700 0.180 0.000 0.929 235 T CA 0.924 63.110 62.100 0.144 0.000 0.939 235 T CB -0.013 68.954 68.868 0.164 0.000 1.114 235 T HN 0.521 nan 8.240 nan 0.000 0.558 236 E N 0.314 120.612 120.200 0.163 0.000 2.060 236 E HA -0.065 4.285 4.350 -0.000 0.000 0.189 236 E C 1.839 178.538 176.600 0.165 0.000 0.974 236 E CA 1.057 57.570 56.400 0.189 0.000 0.808 236 E CB 0.293 30.072 29.700 0.131 0.000 0.768 236 E HN 0.599 nan 8.360 nan 0.000 0.453 237 E N 0.915 121.186 120.200 0.119 0.000 2.047 237 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 237 E C 1.978 178.621 176.600 0.071 0.000 0.987 237 E CA 0.823 57.279 56.400 0.093 0.000 0.799 237 E CB -0.339 29.402 29.700 0.069 0.000 0.752 237 E HN 0.256 nan 8.360 nan 0.000 0.449 238 I N 0.424 121.037 120.570 0.072 0.000 2.118 238 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 238 I C 2.287 178.434 176.117 0.050 0.000 1.070 238 I CA 0.949 62.286 61.300 0.061 0.000 1.327 238 I CB -0.313 37.731 38.000 0.074 0.000 1.034 238 I HN 0.119 nan 8.210 nan 0.000 0.405 239 L N 1.180 122.435 121.223 0.053 0.000 1.956 239 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 239 L C 2.547 179.402 176.870 -0.025 0.000 1.073 239 L CA 2.072 56.913 54.840 0.003 0.000 0.762 239 L CB -0.735 41.278 42.059 -0.078 0.000 0.889 239 L HN 0.101 nan 8.230 nan 0.000 0.433 240 K N -1.075 119.320 120.400 -0.008 0.000 2.127 240 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 240 K C 1.895 178.477 176.600 -0.029 0.000 1.047 240 K CA 1.490 57.756 56.287 -0.035 0.000 0.927 240 K CB -0.259 32.247 32.500 0.009 0.000 0.716 240 K HN 0.533 nan 8.250 nan 0.000 0.450 241 A N 1.435 124.253 122.820 -0.004 0.000 1.858 241 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 241 A C 2.019 179.592 177.584 -0.018 0.000 1.190 241 A CA 1.236 53.271 52.037 -0.005 0.000 0.617 241 A CB -0.443 18.563 19.000 0.010 0.000 0.827 241 A HN 0.217 nan 8.150 nan 0.000 0.443 242 R N -0.054 120.435 120.500 -0.019 0.000 2.103 242 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 242 R C 2.034 178.296 176.300 -0.062 0.000 1.142 242 R CA 1.609 57.686 56.100 -0.037 0.000 0.960 242 R CB -1.076 29.204 30.300 -0.033 0.000 0.858 242 R HN 0.681 nan 8.270 nan 0.000 0.439 243 I N 0.538 121.062 120.570 -0.077 0.000 2.090 243 I HA -0.288 3.882 4.170 -0.000 0.000 0.236 243 I C 2.200 178.277 176.117 -0.067 0.000 1.064 243 I CA 1.019 62.262 61.300 -0.095 0.000 1.324 243 I CB -0.445 37.481 38.000 -0.123 0.000 1.044 243 I HN 0.023 nan 8.210 nan 0.000 0.399 244 L N 1.133 122.322 121.223 -0.057 0.000 2.013 244 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 244 L C 2.766 179.626 176.870 -0.017 0.000 1.073 244 L CA 2.219 57.037 54.840 -0.038 0.000 0.753 244 L CB -1.392 40.648 42.059 -0.033 0.000 0.890 244 L HN 0.267 nan 8.230 nan 0.000 0.432 245 A N -1.578 121.232 122.820 -0.017 0.000 1.884 245 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 245 A C 2.629 180.226 177.584 0.022 0.000 1.197 245 A CA 2.649 54.683 52.037 -0.004 0.000 0.637 245 A CB -1.186 17.802 19.000 -0.019 0.000 0.827 245 A HN 0.461 nan 8.150 nan 0.000 0.450 246 S N -0.895 114.808 115.700 0.005 0.000 2.368 246 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 246 S C 2.183 176.808 174.600 0.041 0.000 1.029 246 S CA 1.528 59.746 58.200 0.029 0.000 0.988 246 S CB -0.545 62.647 63.200 -0.015 0.000 0.838 246 S HN 0.888 nan 8.310 nan 0.000 0.462 247 A N 2.080 124.902 122.820 0.003 0.000 1.858 247 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 247 A C 2.285 179.878 177.584 0.016 0.000 1.190 247 A CA 1.419 53.451 52.037 -0.007 0.000 0.617 247 A CB -0.716 18.264 19.000 -0.033 0.000 0.827 247 A HN 0.598 nan 8.150 nan 0.000 0.443 248 R N -1.730 118.788 120.500 0.031 0.000 2.083 248 R HA -0.196 4.143 4.340 -0.000 0.000 0.237 248 R C 2.288 178.653 176.300 0.108 0.000 1.137 248 R CA 1.831 57.962 56.100 0.052 0.000 0.951 248 R CB -0.590 29.737 30.300 0.045 0.000 0.851 248 R HN 0.790 nan 8.270 nan 0.000 0.434 249 H N 1.002 120.094 119.070 0.037 0.000 2.389 249 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 249 H C 2.020 177.416 175.328 0.114 0.000 1.081 249 H CA 1.848 57.947 56.048 0.084 0.000 1.345 249 H CB 0.082 29.871 29.762 0.045 0.000 1.393 249 H HN 0.034 nan 8.280 nan 0.000 0.520 250 K N -0.239 120.155 120.400 -0.010 0.000 2.097 250 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 250 K C 2.259 178.800 176.600 -0.098 0.000 1.050 250 K CA 1.003 57.239 56.287 -0.084 0.000 0.938 250 K CB -0.225 32.257 32.500 -0.029 0.000 0.718 250 K HN 0.320 nan 8.250 nan 0.000 0.442 251 A N 0.431 123.224 122.820 -0.045 0.000 1.902 251 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 251 A C 2.065 179.613 177.584 -0.059 0.000 1.181 251 A CA 1.529 53.538 52.037 -0.046 0.000 0.623 251 A CB -0.918 18.073 19.000 -0.014 0.000 0.818 251 A HN 0.620 nan 8.150 nan 0.000 0.443 252 Y N 0.693 120.916 120.300 -0.130 0.000 2.145 252 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 252 Y C 2.241 178.038 175.900 -0.171 0.000 1.145 252 Y CA 2.086 60.108 58.100 -0.129 0.000 1.148 252 Y CB -0.452 37.947 38.460 -0.102 0.000 0.981 252 Y HN 0.050 nan 8.280 nan 0.000 0.507 253 V N -0.795 118.858 119.914 -0.436 0.000 2.358 253 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 253 V C 2.397 178.297 176.094 -0.324 0.000 1.047 253 V CA 1.674 63.704 62.300 -0.450 0.000 1.035 253 V CB -0.848 30.793 31.823 -0.304 0.000 0.658 253 V HN 0.369 nan 8.190 nan 0.000 0.452 254 V N -0.135 119.643 119.914 -0.226 0.000 2.358 254 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 254 V C 2.588 178.582 176.094 -0.167 0.000 1.047 254 V CA 2.274 64.478 62.300 -0.159 0.000 1.035 254 V CB -0.349 31.408 31.823 -0.111 0.000 0.658 254 V HN 0.571 nan 8.190 nan 0.000 0.452 255 S N 0.233 115.818 115.700 -0.192 0.000 2.382 255 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 255 S C 2.032 176.519 174.600 -0.190 0.000 1.027 255 S CA 1.423 59.523 58.200 -0.167 0.000 0.991 255 S CB -0.352 62.759 63.200 -0.147 0.000 0.823 255 S HN 0.668 nan 8.310 nan 0.000 0.469 256 A N 0.151 122.798 122.820 -0.288 0.000 2.123 256 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 256 A C 0.972 178.451 177.584 -0.175 0.000 1.152 256 A CA 0.903 52.785 52.037 -0.258 0.000 0.728 256 A CB 0.096 18.852 19.000 -0.406 0.000 0.814 256 A HN 0.387 nan 8.150 nan 0.000 0.464 257 D N -1.379 118.924 120.400 -0.162 0.000 3.220 257 D HA 0.074 4.714 4.640 -0.000 0.000 0.309 257 D C 0.740 176.987 176.300 -0.088 0.000 1.276 257 D CA -0.021 53.914 54.000 -0.108 0.000 0.736 257 D CB -0.207 40.534 40.800 -0.099 0.000 1.304 257 D HN 0.317 nan 8.370 nan 0.000 0.582 258 E N 0.685 120.836 120.200 -0.082 0.000 2.086 258 E HA -0.255 4.095 4.350 -0.000 0.000 0.205 258 E C 0.741 177.318 176.600 -0.040 0.000 1.027 258 E CA 1.098 57.461 56.400 -0.062 0.000 0.830 258 E CB 0.214 29.882 29.700 -0.053 0.000 0.751 258 E HN 0.274 nan 8.360 nan 0.000 0.456 259 R N 0.792 121.273 120.500 -0.031 0.000 3.081 259 R HA 0.064 4.404 4.340 -0.000 0.000 0.280 259 R C -0.518 175.769 176.300 -0.022 0.000 1.372 259 R CA 0.177 56.266 56.100 -0.018 0.000 1.242 259 R CB -0.205 30.091 30.300 -0.007 0.000 1.316 259 R HN 0.278 nan 8.270 nan 0.000 0.585 260 E N 0.017 120.199 120.200 -0.030 0.000 2.272 260 E HA -0.234 4.116 4.350 -0.000 0.000 0.160 260 E C 0.545 177.133 176.600 -0.020 0.000 1.627 260 E CA 0.343 56.727 56.400 -0.027 0.000 0.641 260 E CB -0.737 28.951 29.700 -0.020 0.000 1.060 260 E HN 0.665 nan 8.360 nan 0.000 0.324 261 G N 0.993 109.778 108.800 -0.025 0.000 2.762 261 G HA2 0.392 4.352 3.960 -0.000 0.000 0.209 261 G HA3 0.392 4.352 3.960 -0.000 0.000 0.209 261 G C 0.783 175.673 174.900 -0.017 0.000 1.134 261 G CA 0.731 45.820 45.100 -0.019 0.000 0.781 261 G HN 0.629 nan 8.290 nan 0.000 0.528 262 G N 0.040 108.826 108.800 -0.023 0.000 3.121 262 G HA2 0.158 4.118 3.960 -0.000 0.000 0.133 262 G HA3 0.158 4.118 3.960 -0.000 0.000 0.133 262 G C 1.022 175.910 174.900 -0.019 0.000 1.398 262 G CA 0.489 45.579 45.100 -0.017 0.000 1.037 262 G HN 0.114 nan 8.290 nan 0.000 0.644 263 L N 1.583 122.785 121.223 -0.035 0.000 2.051 263 L HA 0.070 4.410 4.340 -0.000 0.000 0.214 263 L C 2.599 179.444 176.870 -0.040 0.000 1.076 263 L CA 2.547 57.364 54.840 -0.040 0.000 0.758 263 L CB -0.464 41.546 42.059 -0.082 0.000 0.890 263 L HN 0.390 nan 8.230 nan 0.000 0.433 264 R N -0.669 119.798 120.500 -0.055 0.000 2.341 264 R HA -0.140 4.200 4.340 -0.000 0.000 0.213 264 R C 1.895 178.182 176.300 -0.021 0.000 1.082 264 R CA 1.205 57.275 56.100 -0.052 0.000 1.017 264 R CB -0.354 29.911 30.300 -0.059 0.000 0.860 264 R HN 0.617 nan 8.270 nan 0.000 0.473 265 N N -0.027 118.673 118.700 -0.001 0.000 2.120 265 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 265 N C 1.465 177.003 175.510 0.046 0.000 1.024 265 N CA 1.155 54.219 53.050 0.023 0.000 0.852 265 N CB -0.074 38.435 38.487 0.037 0.000 1.003 265 N HN 0.190 nan 8.380 nan 0.000 0.424 266 L N 1.024 122.277 121.223 0.051 0.000 2.089 266 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 266 L C 1.875 178.806 176.870 0.101 0.000 1.079 266 L CA 1.016 55.907 54.840 0.084 0.000 0.758 266 L CB -0.542 41.562 42.059 0.075 0.000 0.891 266 L HN 0.272 nan 8.230 nan 0.000 0.433 267 L N -0.511 120.736 121.223 0.041 0.000 2.633 267 L HA -0.126 4.214 4.340 -0.000 0.000 0.235 267 L C 1.522 178.339 176.870 -0.087 0.000 1.163 267 L CA 0.684 55.528 54.840 0.007 0.000 0.859 267 L CB -0.530 41.507 42.059 -0.037 0.000 0.973 267 L HN 0.364 nan 8.230 nan 0.000 0.451 268 N N -0.802 117.873 118.700 -0.041 0.000 2.321 268 N HA -0.017 4.722 4.740 -0.000 0.000 0.242 268 N C -0.327 175.246 175.510 0.105 0.000 1.141 268 N CA -0.468 52.510 53.050 -0.121 0.000 0.864 268 N CB 0.368 38.841 38.487 -0.022 0.000 1.100 268 N HN 0.184 nan 8.380 nan 0.000 0.510 269 W N 0.501 121.808 121.300 0.013 0.000 2.253 269 W HA 0.282 4.941 4.660 -0.000 0.000 0.322 269 W C 1.238 177.850 176.519 0.155 0.000 1.342 269 W CA 1.057 58.448 57.345 0.077 0.000 1.218 269 W CB 0.253 29.755 29.460 0.069 0.000 1.205 269 W HN 0.281 nan 8.180 nan 0.000 0.551 270 G N 3.497 112.022 108.800 -0.459 0.000 2.205 270 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.261 270 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.261 270 G C 0.797 175.535 174.900 -0.270 0.000 0.980 270 G CA 0.711 45.493 45.100 -0.530 0.000 0.632 270 G HN 0.690 nan 8.290 nan 0.000 0.533 271 H N 0.521 119.436 119.070 -0.258 0.000 2.544 271 H HA 0.334 4.890 4.556 -0.000 0.000 0.269 271 H C 2.693 177.914 175.328 -0.178 0.000 0.970 271 H CA 1.372 57.227 56.048 -0.320 0.000 1.219 271 H CB 0.170 29.729 29.762 -0.338 0.000 1.421 271 H HN 0.416 nan 8.280 nan 0.000 0.555 272 S N 0.271 115.989 115.700 0.030 0.000 2.348 272 S HA -0.089 4.381 4.470 -0.000 0.000 0.221 272 S C 2.000 176.607 174.600 0.011 0.000 1.033 272 S CA 1.139 59.369 58.200 0.050 0.000 1.010 272 S CB 0.010 63.235 63.200 0.042 0.000 0.891 272 S HN 0.303 nan 8.310 nan 0.000 0.442 273 I N 1.432 121.972 120.570 -0.049 0.000 2.480 273 I HA -0.000 4.169 4.170 -0.000 0.000 0.251 273 I C 2.674 178.739 176.117 -0.086 0.000 1.124 273 I CA 1.069 62.331 61.300 -0.062 0.000 1.444 273 I CB -1.945 36.001 38.000 -0.091 0.000 1.098 273 I HN 0.344 nan 8.210 nan 0.000 0.428 274 G N 0.575 109.276 108.800 -0.164 0.000 2.459 274 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 274 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 274 G C 1.572 176.404 174.900 -0.113 0.000 1.183 274 G CA 0.912 45.871 45.100 -0.236 0.000 0.776 274 G HN 0.436 nan 8.290 nan 0.000 0.552 275 H N 0.247 119.292 119.070 -0.042 0.000 2.389 275 H HA 0.129 4.685 4.556 -0.000 0.000 0.299 275 H C 2.934 178.256 175.328 -0.010 0.000 1.081 275 H CA 0.546 56.596 56.048 0.004 0.000 1.345 275 H CB 0.154 29.939 29.762 0.038 0.000 1.393 275 H HN 0.435 nan 8.280 nan 0.000 0.520 276 A N 0.839 123.724 122.820 0.107 0.000 1.933 276 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 276 A C 2.309 179.911 177.584 0.030 0.000 1.175 276 A CA 1.260 53.328 52.037 0.051 0.000 0.628 276 A CB -0.551 18.464 19.000 0.026 0.000 0.814 276 A HN 0.315 nan 8.150 nan 0.000 0.444 277 I N -1.018 119.555 120.570 0.004 0.000 2.110 277 I HA -0.246 3.924 4.170 -0.000 0.000 0.236 277 I C 2.552 178.673 176.117 0.006 0.000 1.068 277 I CA 1.732 63.021 61.300 -0.019 0.000 1.333 277 I CB -0.488 37.479 38.000 -0.054 0.000 1.054 277 I HN 0.520 nan 8.210 nan 0.000 0.402 278 E N 1.258 121.475 120.200 0.028 0.000 2.108 278 E HA -0.346 4.004 4.350 -0.000 0.000 0.203 278 E C 2.145 178.775 176.600 0.049 0.000 1.022 278 E CA 1.933 58.367 56.400 0.058 0.000 0.823 278 E CB -0.150 29.635 29.700 0.142 0.000 0.744 278 E HN 0.499 nan 8.360 nan 0.000 0.456 279 A N 0.345 123.196 122.820 0.052 0.000 1.986 279 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 279 A C 2.090 179.694 177.584 0.033 0.000 1.171 279 A CA 1.785 53.843 52.037 0.035 0.000 0.640 279 A CB -0.540 18.482 19.000 0.038 0.000 0.811 279 A HN 0.424 nan 8.150 nan 0.000 0.451 280 I N -1.579 119.008 120.570 0.028 0.000 3.081 280 I HA -0.001 4.169 4.170 -0.000 0.000 0.274 280 I C 1.774 177.897 176.117 0.010 0.000 1.178 280 I CA 0.464 61.776 61.300 0.019 0.000 1.460 280 I CB -0.084 37.920 38.000 0.006 0.000 1.137 280 I HN 0.190 nan 8.210 nan 0.000 0.443 281 L N -0.116 121.110 121.223 0.006 0.000 2.529 281 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 281 L C 1.360 178.236 176.870 0.011 0.000 1.113 281 L CA 0.109 54.952 54.840 0.003 0.000 0.861 281 L CB -0.273 41.781 42.059 -0.007 0.000 1.012 281 L HN 0.156 nan 8.230 nan 0.000 0.461 282 T N 1.435 115.999 114.554 0.018 0.000 2.898 282 T HA 0.129 4.478 4.350 -0.000 0.000 0.301 282 T C -1.510 173.199 174.700 0.015 0.000 1.049 282 T CA -1.204 60.908 62.100 0.020 0.000 1.095 282 T CB 1.052 69.934 68.868 0.024 0.000 0.976 282 T HN 0.001 nan 8.240 nan 0.000 0.539 283 P HA 0.129 nan 4.420 nan 0.000 0.255 283 P C 0.598 177.908 177.300 0.015 0.000 1.248 283 P CA 0.186 63.295 63.100 0.015 0.000 0.807 283 P CB 0.365 32.072 31.700 0.011 0.000 1.150 284 Q N -0.089 119.719 119.800 0.014 0.000 2.119 284 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 284 Q C 0.854 176.862 176.000 0.013 0.000 0.972 284 Q CA 1.110 56.921 55.803 0.013 0.000 0.847 284 Q CB -0.237 28.508 28.738 0.011 0.000 0.903 284 Q HN 0.269 nan 8.270 nan 0.000 0.433 285 I N 1.257 121.835 120.570 0.012 0.000 2.339 285 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 285 I C 0.115 176.243 176.117 0.019 0.000 0.994 285 I CA -0.979 60.327 61.300 0.009 0.000 1.191 285 I CB 0.506 38.505 38.000 -0.002 0.000 1.343 285 I HN 0.098 nan 8.210 nan 0.000 0.458 286 L N 4.410 125.646 121.223 0.020 0.000 2.461 286 L HA -0.017 4.323 4.340 -0.000 0.000 0.259 286 L C 1.886 178.788 176.870 0.054 0.000 1.248 286 L CA -0.050 54.813 54.840 0.040 0.000 0.823 286 L CB 0.024 42.102 42.059 0.031 0.000 1.111 286 L HN 0.615 nan 8.230 nan 0.000 0.516 287 H N 0.605 119.657 119.070 -0.031 0.000 2.326 287 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 287 H C 1.775 177.044 175.328 -0.100 0.000 1.081 287 H CA 1.694 57.710 56.048 -0.053 0.000 1.334 287 H CB -0.245 29.505 29.762 -0.020 0.000 1.385 287 H HN 0.707 nan 8.280 nan 0.000 0.504 288 G N -0.028 108.661 108.800 -0.184 0.000 2.442 288 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 288 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 288 G C 1.636 176.410 174.900 -0.209 0.000 1.141 288 G CA 0.867 45.818 45.100 -0.250 0.000 0.763 288 G HN 0.515 nan 8.290 nan 0.000 0.554 289 E N -0.618 119.507 120.200 -0.125 0.000 2.077 289 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 289 E C 2.554 179.075 176.600 -0.131 0.000 0.989 289 E CA 1.155 57.500 56.400 -0.092 0.000 0.800 289 E CB -0.190 29.484 29.700 -0.043 0.000 0.746 289 E HN 0.431 nan 8.360 nan 0.000 0.452 290 C N 0.119 119.326 119.300 -0.155 0.000 2.446 290 C HA -0.025 4.435 4.460 -0.000 0.000 0.279 290 C C 2.592 177.411 174.990 -0.284 0.000 1.366 290 C CA 0.081 58.997 59.018 -0.170 0.000 1.763 290 C CB -0.511 27.165 27.740 -0.108 0.000 1.929 290 C HN 0.251 nan 8.230 nan 0.000 0.509 291 V N 1.350 121.011 119.914 -0.421 0.000 2.453 291 V HA -0.128 3.991 4.120 -0.000 0.000 0.247 291 V C 2.707 178.587 176.094 -0.356 0.000 1.048 291 V CA 1.981 63.967 62.300 -0.524 0.000 1.049 291 V CB -1.215 30.201 31.823 -0.678 0.000 0.672 291 V HN 0.559 nan 8.190 nan 0.000 0.457 292 A N 0.584 123.254 122.820 -0.251 0.000 1.865 292 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 292 A C 2.167 179.646 177.584 -0.176 0.000 1.191 292 A CA 2.133 54.066 52.037 -0.172 0.000 0.623 292 A CB -0.627 18.314 19.000 -0.099 0.000 0.826 292 A HN 0.491 nan 8.150 nan 0.000 0.444 293 I N -0.188 120.288 120.570 -0.157 0.000 2.264 293 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 293 I C 2.640 178.650 176.117 -0.178 0.000 1.111 293 I CA 1.119 62.338 61.300 -0.135 0.000 1.382 293 I CB -0.705 37.228 38.000 -0.111 0.000 1.060 293 I HN 0.418 nan 8.210 nan 0.000 0.418 294 G N 0.810 109.465 108.800 -0.242 0.000 2.404 294 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 294 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 294 G C 1.734 176.402 174.900 -0.386 0.000 1.174 294 G CA 0.487 45.416 45.100 -0.285 0.000 0.780 294 G HN 0.230 nan 8.290 nan 0.000 0.537 295 M N 0.100 119.386 119.600 -0.523 0.000 2.159 295 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 295 M C 2.647 178.677 176.300 -0.450 0.000 1.063 295 M CA 0.867 55.639 55.300 -0.880 0.000 1.110 295 M CB -0.297 31.716 32.600 -0.977 0.000 1.374 295 M HN 0.106 nan 8.290 nan 0.000 0.411 296 V N 0.264 120.042 119.914 -0.226 0.000 2.358 296 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 296 V C 2.411 178.467 176.094 -0.064 0.000 1.047 296 V CA 1.476 63.729 62.300 -0.078 0.000 1.035 296 V CB -0.661 31.133 31.823 -0.048 0.000 0.658 296 V HN 0.358 nan 8.190 nan 0.000 0.452 297 K N 0.094 120.430 120.400 -0.106 0.000 2.097 297 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 297 K C 2.053 178.617 176.600 -0.060 0.000 1.050 297 K CA 1.186 57.426 56.287 -0.078 0.000 0.938 297 K CB -0.240 32.205 32.500 -0.093 0.000 0.718 297 K HN 0.556 nan 8.250 nan 0.000 0.442 298 E N 0.196 120.333 120.200 -0.104 0.000 2.158 298 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 298 E C 1.885 178.553 176.600 0.115 0.000 0.982 298 E CA 0.657 57.038 56.400 -0.032 0.000 0.823 298 E CB 0.074 29.679 29.700 -0.158 0.000 0.766 298 E HN 0.247 nan 8.360 nan 0.000 0.468 299 A N 1.442 124.341 122.820 0.132 0.000 1.873 299 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 299 A C 1.881 179.540 177.584 0.125 0.000 1.186 299 A CA 1.273 53.447 52.037 0.227 0.000 0.616 299 A CB -0.358 18.790 19.000 0.246 0.000 0.823 299 A HN 0.140 nan 8.150 nan 0.000 0.442 300 E N -0.677 119.568 120.200 0.075 0.000 2.085 300 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 300 E C 1.937 178.584 176.600 0.079 0.000 0.994 300 E CA 1.371 57.806 56.400 0.057 0.000 0.801 300 E CB -0.284 29.427 29.700 0.020 0.000 0.743 300 E HN 0.541 nan 8.360 nan 0.000 0.453 301 L N 0.707 121.971 121.223 0.068 0.000 2.093 301 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 301 L C 2.192 179.135 176.870 0.122 0.000 1.085 301 L CA 1.770 56.668 54.840 0.096 0.000 0.755 301 L CB -0.398 41.693 42.059 0.054 0.000 0.904 301 L HN 0.021 nan 8.230 nan 0.000 0.435 302 A N -0.231 122.647 122.820 0.096 0.000 1.902 302 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 302 A C 2.569 180.166 177.584 0.022 0.000 1.181 302 A CA 1.859 53.927 52.037 0.051 0.000 0.623 302 A CB -0.679 18.372 19.000 0.086 0.000 0.818 302 A HN 0.511 nan 8.150 nan 0.000 0.443 303 R N -1.440 119.092 120.500 0.054 0.000 2.115 303 R HA -0.182 4.158 4.340 -0.000 0.000 0.230 303 R C 2.136 178.460 176.300 0.040 0.000 1.111 303 R CA 1.712 57.833 56.100 0.035 0.000 0.976 303 R CB -0.423 29.905 30.300 0.047 0.000 0.870 303 R HN 0.768 nan 8.270 nan 0.000 0.445 304 H N 0.401 119.464 119.070 -0.012 0.000 2.387 304 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 304 H C 1.516 176.828 175.328 -0.027 0.000 1.090 304 H CA 1.792 57.832 56.048 -0.014 0.000 1.332 304 H CB -0.096 29.660 29.762 -0.008 0.000 1.386 304 H HN 0.186 nan 8.280 nan 0.000 0.516 305 L N -0.753 120.397 121.223 -0.121 0.000 2.591 305 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 305 L C 1.815 178.584 176.870 -0.169 0.000 1.133 305 L CA 0.508 55.237 54.840 -0.186 0.000 0.880 305 L CB 0.111 42.107 42.059 -0.105 0.000 1.033 305 L HN 0.672 nan 8.230 nan 0.000 0.450 306 G N 0.064 108.786 108.800 -0.130 0.000 2.176 306 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 306 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 306 G C 0.699 175.539 174.900 -0.099 0.000 0.979 306 G CA 0.534 45.573 45.100 -0.101 0.000 0.641 306 G HN 0.249 nan 8.290 nan 0.000 0.530 307 I N -0.093 120.393 120.570 -0.140 0.000 2.162 307 I HA 0.264 4.434 4.170 -0.000 0.000 0.238 307 I C 1.573 177.650 176.117 -0.066 0.000 1.076 307 I CA 0.787 61.992 61.300 -0.158 0.000 1.353 307 I CB -0.374 37.445 38.000 -0.302 0.000 1.063 307 I HN 0.326 nan 8.210 nan 0.000 0.408 308 L N 0.236 121.433 121.223 -0.044 0.000 2.421 308 L HA 0.328 4.667 4.340 -0.000 0.000 0.263 308 L C 0.047 176.909 176.870 -0.013 0.000 1.122 308 L CA -0.321 54.509 54.840 -0.018 0.000 0.804 308 L CB 0.539 42.606 42.059 0.014 0.000 1.150 308 L HN -0.015 nan 8.230 nan 0.000 0.457 309 K N 0.947 121.338 120.400 -0.015 0.000 2.183 309 K HA 0.454 4.774 4.320 -0.000 0.000 0.274 309 K C 1.051 177.650 176.600 -0.002 0.000 1.009 309 K CA 0.462 56.741 56.287 -0.013 0.000 0.888 309 K CB 1.427 33.914 32.500 -0.022 0.000 1.078 309 K HN 0.724 nan 8.250 nan 0.000 0.459 310 G N 1.812 110.614 108.800 0.004 0.000 2.556 310 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 310 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 310 G C 1.181 176.087 174.900 0.011 0.000 1.156 310 G CA 1.406 46.514 45.100 0.013 0.000 0.766 310 G HN 0.458 nan 8.290 nan 0.000 0.583 311 V N 1.506 121.420 119.914 0.001 0.000 2.287 311 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 311 V C 3.329 179.417 176.094 -0.010 0.000 1.053 311 V CA 2.250 64.549 62.300 -0.002 0.000 1.027 311 V CB -1.032 30.785 31.823 -0.010 0.000 0.646 311 V HN 0.532 nan 8.190 nan 0.000 0.447 312 A N -0.277 122.527 122.820 -0.028 0.000 1.898 312 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 312 A C 2.386 179.962 177.584 -0.014 0.000 1.181 312 A CA 1.966 53.968 52.037 -0.059 0.000 0.620 312 A CB -0.649 18.299 19.000 -0.086 0.000 0.819 312 A HN 0.342 nan 8.150 nan 0.000 0.442 313 V N 1.090 121.018 119.914 0.023 0.000 2.255 313 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 313 V C 3.009 179.145 176.094 0.071 0.000 1.051 313 V CA 2.544 64.883 62.300 0.065 0.000 1.018 313 V CB -1.216 30.642 31.823 0.059 0.000 0.641 313 V HN 0.804 nan 8.190 nan 0.000 0.445 314 S N 0.399 116.130 115.700 0.052 0.000 2.419 314 S HA -0.256 4.214 4.470 -0.000 0.000 0.233 314 S C 2.070 176.716 174.600 0.076 0.000 1.016 314 S CA 1.610 59.844 58.200 0.057 0.000 0.974 314 S CB -0.570 62.654 63.200 0.041 0.000 0.786 314 S HN 0.583 nan 8.310 nan 0.000 0.492 315 R N 0.555 121.096 120.500 0.067 0.000 2.115 315 R HA 0.023 4.363 4.340 -0.000 0.000 0.230 315 R C 1.916 178.335 176.300 0.198 0.000 1.111 315 R CA 1.245 57.403 56.100 0.096 0.000 0.976 315 R CB -0.257 30.056 30.300 0.023 0.000 0.870 315 R HN 0.381 nan 8.270 nan 0.000 0.445 316 I N 0.560 121.243 120.570 0.188 0.000 2.142 316 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 316 I C 2.414 178.697 176.117 0.277 0.000 1.078 316 I CA 1.039 62.544 61.300 0.342 0.000 1.343 316 I CB -1.179 37.008 38.000 0.313 0.000 1.046 316 I HN 0.027 nan 8.210 nan 0.000 0.405 317 V N 1.396 121.413 119.914 0.172 0.000 2.231 317 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 317 V C 2.665 178.831 176.094 0.120 0.000 1.058 317 V CA 1.813 64.184 62.300 0.118 0.000 1.022 317 V CB -0.874 30.996 31.823 0.079 0.000 0.640 317 V HN 0.363 nan 8.190 nan 0.000 0.445 318 K N -0.502 119.971 120.400 0.121 0.000 2.020 318 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 318 K C 2.318 178.988 176.600 0.117 0.000 1.050 318 K CA 2.031 58.379 56.287 0.103 0.000 0.929 318 K CB -1.266 31.294 32.500 0.099 0.000 0.714 318 K HN 0.607 nan 8.250 nan 0.000 0.443 319 C N 1.253 120.662 119.300 0.182 0.000 2.422 319 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 319 C C 2.731 177.842 174.990 0.201 0.000 1.305 319 C CA 0.399 59.521 59.018 0.172 0.000 1.757 319 C CB -1.053 26.790 27.740 0.172 0.000 1.962 319 C HN 0.343 nan 8.230 nan 0.000 0.499 320 L N 0.817 122.147 121.223 0.178 0.000 2.044 320 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 320 L C 3.040 179.994 176.870 0.139 0.000 1.075 320 L CA 1.503 56.437 54.840 0.157 0.000 0.747 320 L CB -0.864 41.257 42.059 0.103 0.000 0.903 320 L HN 0.362 nan 8.230 nan 0.000 0.435 321 A N 0.285 123.162 122.820 0.094 0.000 1.908 321 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 321 A C 2.509 180.118 177.584 0.043 0.000 1.181 321 A CA 1.718 53.792 52.037 0.061 0.000 0.627 321 A CB -0.760 18.265 19.000 0.043 0.000 0.818 321 A HN 0.406 nan 8.150 nan 0.000 0.445 322 A N -1.991 120.840 122.820 0.018 0.000 2.032 322 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 322 A C 1.775 179.231 177.584 -0.214 0.000 1.165 322 A CA 1.651 53.622 52.037 -0.110 0.000 0.645 322 A CB -0.664 18.233 19.000 -0.171 0.000 0.807 322 A HN 0.638 nan 8.150 nan 0.000 0.453 323 Y N -1.460 118.857 120.300 0.028 0.000 2.458 323 Y HA 0.380 4.930 4.550 -0.000 0.000 0.256 323 Y C 1.683 177.615 175.900 0.053 0.000 1.159 323 Y CA 0.191 58.319 58.100 0.048 0.000 1.261 323 Y CB 0.331 38.822 38.460 0.051 0.000 1.119 323 Y HN 0.430 nan 8.280 nan 0.000 0.524 324 G N 0.602 109.483 108.800 0.136 0.000 2.132 324 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 324 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 324 G C -0.164 174.790 174.900 0.090 0.000 0.989 324 G CA -0.147 45.011 45.100 0.097 0.000 0.676 324 G HN 0.226 nan 8.290 nan 0.000 0.522 325 L N 1.683 122.963 121.223 0.095 0.000 2.343 325 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 325 L C -1.430 175.458 176.870 0.029 0.000 1.056 325 L CA -2.320 52.552 54.840 0.053 0.000 0.804 325 L CB 1.395 43.480 42.059 0.044 0.000 1.203 325 L HN -0.036 nan 8.230 nan 0.000 0.440 326 P HA 0.077 nan 4.420 nan 0.000 0.275 326 P C -0.071 177.219 177.300 -0.016 0.000 1.227 326 P CA -0.254 62.843 63.100 -0.005 0.000 0.781 326 P CB 1.073 32.763 31.700 -0.016 0.000 0.906 327 T N -1.860 112.689 114.554 -0.008 0.000 3.132 327 T HA 0.316 4.666 4.350 -0.000 0.000 0.274 327 T C 0.256 174.943 174.700 -0.022 0.000 1.011 327 T CA -0.392 61.700 62.100 -0.012 0.000 0.899 327 T CB -0.367 68.508 68.868 0.011 0.000 1.089 327 T HN 0.520 nan 8.240 nan 0.000 0.543 328 S N -0.381 115.304 115.700 -0.026 0.000 2.558 328 S HA 0.429 4.899 4.470 -0.000 0.000 0.277 328 S C 0.186 174.767 174.600 -0.031 0.000 1.143 328 S CA -0.815 57.368 58.200 -0.028 0.000 0.865 328 S CB 0.714 63.905 63.200 -0.015 0.000 1.102 328 S HN 0.158 nan 8.310 nan 0.000 0.454 329 L N 2.792 123.992 121.223 -0.039 0.000 2.265 329 L HA 0.037 4.377 4.340 -0.000 0.000 0.215 329 L C 2.117 178.974 176.870 -0.022 0.000 1.117 329 L CA 1.045 55.860 54.840 -0.042 0.000 0.782 329 L CB -0.221 41.801 42.059 -0.062 0.000 0.914 329 L HN 0.690 nan 8.230 nan 0.000 0.441 330 K N -0.693 119.700 120.400 -0.011 0.000 2.432 330 K HA -0.059 4.261 4.320 -0.000 0.000 0.196 330 K C 0.468 177.071 176.600 0.005 0.000 1.038 330 K CA -0.137 56.153 56.287 0.004 0.000 0.986 330 K CB -0.191 32.314 32.500 0.009 0.000 0.782 330 K HN 0.233 nan 8.250 nan 0.000 0.485 331 D N 1.139 121.539 120.400 -0.001 0.000 2.836 331 D HA -0.162 4.478 4.640 -0.000 0.000 0.220 331 D C 1.034 177.337 176.300 0.005 0.000 1.094 331 D CA 0.352 54.352 54.000 0.001 0.000 0.820 331 D CB 0.846 41.645 40.800 -0.003 0.000 1.171 331 D HN 0.194 nan 8.370 nan 0.000 0.507 332 A N 5.613 128.438 122.820 0.007 0.000 1.852 332 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 332 A C 2.035 179.624 177.584 0.009 0.000 1.215 332 A CA 2.865 54.908 52.037 0.009 0.000 0.641 332 A CB -0.462 18.544 19.000 0.009 0.000 0.838 332 A HN 0.803 nan 8.150 nan 0.000 0.450 333 R N -0.147 120.358 120.500 0.009 0.000 2.120 333 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 333 R C 1.527 177.831 176.300 0.008 0.000 1.123 333 R CA 1.614 57.719 56.100 0.010 0.000 0.975 333 R CB -0.958 29.349 30.300 0.012 0.000 0.866 333 R HN 0.437 nan 8.270 nan 0.000 0.446 334 I N 1.047 121.620 120.570 0.005 0.000 2.530 334 I HA -0.144 4.026 4.170 -0.000 0.000 0.257 334 I C 1.950 178.070 176.117 0.005 0.000 1.179 334 I CA 1.242 62.543 61.300 0.001 0.000 1.440 334 I CB -0.856 37.140 38.000 -0.007 0.000 1.087 334 I HN 0.195 nan 8.210 nan 0.000 0.440 335 R N 1.478 121.984 120.500 0.009 0.000 2.057 335 R HA -0.084 4.256 4.340 -0.000 0.000 0.224 335 R C 2.200 178.509 176.300 0.014 0.000 1.136 335 R CA 1.099 57.208 56.100 0.014 0.000 0.968 335 R CB -0.580 29.730 30.300 0.016 0.000 0.863 335 R HN 0.510 nan 8.270 nan 0.000 0.433 336 K N 0.842 121.249 120.400 0.012 0.000 2.147 336 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 336 K C 2.089 178.695 176.600 0.011 0.000 1.049 336 K CA 1.330 57.624 56.287 0.011 0.000 0.936 336 K CB -0.349 32.157 32.500 0.010 0.000 0.722 336 K HN 0.099 nan 8.250 nan 0.000 0.446 337 L N 0.767 121.997 121.223 0.011 0.000 2.131 337 L HA -0.014 4.325 4.340 -0.000 0.000 0.206 337 L C 1.885 178.762 176.870 0.011 0.000 1.087 337 L CA 0.942 55.789 54.840 0.011 0.000 0.767 337 L CB -0.422 41.644 42.059 0.011 0.000 0.917 337 L HN 0.150 nan 8.230 nan 0.000 0.441 338 T N 0.900 115.461 114.554 0.012 0.000 3.317 338 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 338 T C 0.863 175.574 174.700 0.018 0.000 1.106 338 T CA -0.034 62.074 62.100 0.013 0.000 0.986 338 T CB -0.439 68.435 68.868 0.011 0.000 1.010 338 T HN 0.323 nan 8.240 nan 0.000 0.560 339 A N 0.854 123.683 122.820 0.016 0.000 2.550 339 A HA 0.349 4.669 4.320 -0.000 0.000 0.273 339 A C 1.647 179.242 177.584 0.018 0.000 1.017 339 A CA 0.739 52.786 52.037 0.016 0.000 0.910 339 A CB -1.098 17.909 19.000 0.012 0.000 0.891 339 A HN 0.890 nan 8.150 nan 0.000 0.507 340 G N 1.930 110.744 108.800 0.023 0.000 2.176 340 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 340 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 340 G C 0.070 174.991 174.900 0.036 0.000 0.986 340 G CA 0.416 45.531 45.100 0.024 0.000 0.643 340 G HN 0.845 nan 8.290 nan 0.000 0.522 341 K N 0.491 120.917 120.400 0.045 0.000 2.270 341 K HA 0.607 4.927 4.320 -0.000 0.000 0.255 341 K C -0.783 175.873 176.600 0.094 0.000 0.936 341 K CA -0.875 55.445 56.287 0.054 0.000 0.809 341 K CB 1.862 34.379 32.500 0.028 0.000 1.131 341 K HN 0.341 nan 8.250 nan 0.000 0.427 342 H N 1.179 120.249 119.070 -0.001 0.000 2.895 342 H HA 0.373 4.929 4.556 -0.000 0.000 0.373 342 H C -1.446 173.882 175.328 0.000 0.000 1.174 342 H CA -0.610 55.437 56.048 -0.002 0.000 1.144 342 H CB 1.721 31.480 29.762 -0.004 0.000 1.793 342 H HN 0.646 nan 8.280 nan 0.000 0.551 343 C N 3.984 122.735 119.300 -0.914 0.000 2.409 343 C HA 0.257 4.717 4.460 -0.000 0.000 0.297 343 C C 0.557 175.205 174.990 -0.571 0.000 1.083 343 C CA -0.647 58.052 59.018 -0.532 0.000 1.515 343 C CB -1.124 26.447 27.740 -0.282 0.000 1.869 343 C HN 0.663 nan 8.230 nan 0.000 0.413 344 S N 1.568 117.164 115.700 -0.172 0.000 2.585 344 S HA 0.251 4.721 4.470 -0.000 0.000 0.273 344 S C 1.110 175.724 174.600 0.023 0.000 1.339 344 S CA -0.510 57.764 58.200 0.123 0.000 1.028 344 S CB 0.848 64.174 63.200 0.210 0.000 0.906 344 S HN 0.477 nan 8.310 nan 0.000 0.528 345 V N 1.468 121.405 119.914 0.038 0.000 2.568 345 V HA -0.169 3.951 4.120 -0.000 0.000 0.253 345 V C 2.068 178.185 176.094 0.038 0.000 1.072 345 V CA 2.071 64.383 62.300 0.021 0.000 1.084 345 V CB -1.028 30.806 31.823 0.019 0.000 0.676 345 V HN 0.837 nan 8.190 nan 0.000 0.469 346 D N -0.456 119.973 120.400 0.048 0.000 2.084 346 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 346 D C 2.290 178.640 176.300 0.084 0.000 0.985 346 D CA 1.041 55.074 54.000 0.056 0.000 0.826 346 D CB -0.231 40.589 40.800 0.033 0.000 0.978 346 D HN 0.327 nan 8.370 nan 0.000 0.456 347 Q N 0.486 120.321 119.800 0.060 0.000 2.096 347 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 347 Q C 2.612 178.700 176.000 0.145 0.000 0.982 347 Q CA 0.675 56.526 55.803 0.081 0.000 0.850 347 Q CB -0.354 28.406 28.738 0.037 0.000 0.901 347 Q HN 0.374 nan 8.270 nan 0.000 0.422 348 L N -0.420 120.849 121.223 0.077 0.000 1.988 348 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 348 L C 2.486 179.403 176.870 0.078 0.000 1.071 348 L CA 0.898 55.772 54.840 0.057 0.000 0.744 348 L CB -0.526 41.537 42.059 0.007 0.000 0.893 348 L HN 0.220 nan 8.230 nan 0.000 0.433 349 M N -0.805 118.839 119.600 0.075 0.000 2.143 349 M HA -0.282 4.198 4.480 -0.000 0.000 0.258 349 M C 2.361 178.720 176.300 0.099 0.000 1.071 349 M CA 1.846 57.188 55.300 0.069 0.000 1.088 349 M CB -1.222 31.417 32.600 0.066 0.000 1.360 349 M HN 0.213 nan 8.290 nan 0.000 0.404 350 F N 1.941 121.892 119.950 0.001 0.000 2.075 350 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 350 F C 1.993 177.794 175.800 0.002 0.000 1.113 350 F CA 1.719 59.720 58.000 0.002 0.000 1.218 350 F CB -0.556 38.445 39.000 0.002 0.000 0.984 350 F HN 0.228 nan 8.300 nan 0.000 0.472 351 N N 0.343 119.059 118.700 0.027 0.000 2.223 351 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 351 N C 1.818 177.264 175.510 -0.108 0.000 1.016 351 N CA 1.588 54.585 53.050 -0.087 0.000 0.863 351 N CB -0.481 38.039 38.487 0.055 0.000 0.983 351 N HN 0.416 nan 8.380 nan 0.000 0.429 352 M N -0.059 119.510 119.600 -0.053 0.000 2.557 352 M HA 0.087 4.567 4.480 -0.000 0.000 0.259 352 M C 1.709 177.968 176.300 -0.068 0.000 1.086 352 M CA 0.333 55.612 55.300 -0.035 0.000 1.096 352 M CB 0.030 32.627 32.600 -0.005 0.000 1.424 352 M HN 0.089 nan 8.290 nan 0.000 0.488 353 A N 0.080 122.818 122.820 -0.137 0.000 2.119 353 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 353 A C 1.735 179.219 177.584 -0.167 0.000 1.152 353 A CA 0.766 52.714 52.037 -0.149 0.000 0.708 353 A CB -0.349 18.527 19.000 -0.206 0.000 0.805 353 A HN 0.477 nan 8.150 nan 0.000 0.460 354 L N 0.125 121.229 121.223 -0.199 0.000 2.685 354 L HA 0.124 4.464 4.340 -0.000 0.000 0.233 354 L C 0.172 176.984 176.870 -0.097 0.000 1.173 354 L CA -0.229 54.512 54.840 -0.166 0.000 0.961 354 L CB 0.120 42.053 42.059 -0.211 0.000 1.217 354 L HN 0.295 nan 8.230 nan 0.000 0.478 355 D N 1.365 121.729 120.400 -0.060 0.000 2.371 355 D HA -0.019 4.621 4.640 -0.000 0.000 0.256 355 D C 0.513 176.804 176.300 -0.014 0.000 1.193 355 D CA -0.059 53.933 54.000 -0.013 0.000 0.881 355 D CB 1.042 41.855 40.800 0.021 0.000 1.143 355 D HN 0.152 nan 8.370 nan 0.000 0.473 356 K N 2.647 123.039 120.400 -0.012 0.000 2.664 356 K HA -0.090 4.230 4.320 -0.000 0.000 0.193 356 K C 1.151 177.751 176.600 0.001 0.000 1.028 356 K CA 0.616 56.893 56.287 -0.017 0.000 1.005 356 K CB 0.407 32.889 32.500 -0.029 0.000 0.815 356 K HN 0.319 nan 8.250 nan 0.000 0.496 357 K N -0.035 120.374 120.400 0.015 0.000 2.399 357 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 357 K C -0.071 176.538 176.600 0.015 0.000 1.117 357 K CA -0.214 56.086 56.287 0.021 0.000 0.965 357 K CB 0.358 32.882 32.500 0.040 0.000 0.983 357 K HN 0.071 nan 8.250 nan 0.000 0.531 358 N N 3.259 121.965 118.700 0.009 0.000 2.301 358 N HA -0.114 4.626 4.740 -0.000 0.000 0.267 358 N C -0.511 175.001 175.510 0.003 0.000 1.304 358 N CA 0.739 53.792 53.050 0.005 0.000 0.851 358 N CB 0.270 38.752 38.487 -0.008 0.000 1.070 358 N HN 0.136 nan 8.380 nan 0.000 0.483 359 D N 1.757 122.162 120.400 0.008 0.000 2.393 359 D HA 0.414 5.054 4.640 -0.000 0.000 0.232 359 D C 1.174 177.476 176.300 0.003 0.000 1.192 359 D CA 0.318 54.322 54.000 0.006 0.000 0.882 359 D CB 0.010 40.817 40.800 0.011 0.000 1.038 359 D HN 0.631 nan 8.370 nan 0.000 0.499 360 G N 5.046 113.845 108.800 -0.001 0.000 2.591 360 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.298 360 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.298 360 G C -1.227 173.670 174.900 -0.005 0.000 1.195 360 G CA 0.141 45.239 45.100 -0.003 0.000 0.989 360 G HN 0.569 nan 8.290 nan 0.000 0.551 361 P HA 0.204 nan 4.420 nan 0.000 0.252 361 P C 0.148 177.450 177.300 0.003 0.000 1.218 361 P CA 0.412 63.511 63.100 -0.002 0.000 0.807 361 P CB 0.226 31.927 31.700 0.002 0.000 1.072 362 K N 2.130 122.535 120.400 0.008 0.000 2.307 362 K HA 0.125 4.445 4.320 -0.000 0.000 0.285 362 K C 0.370 176.979 176.600 0.016 0.000 1.073 362 K CA 0.136 56.431 56.287 0.015 0.000 0.996 362 K CB 0.303 32.814 32.500 0.018 0.000 0.994 362 K HN 0.180 nan 8.250 nan 0.000 0.452 363 K N 2.845 123.255 120.400 0.016 0.000 2.414 363 K HA 0.030 4.350 4.320 -0.000 0.000 0.272 363 K C -0.123 176.496 176.600 0.031 0.000 0.993 363 K CA 0.520 56.818 56.287 0.019 0.000 0.964 363 K CB 0.445 32.956 32.500 0.017 0.000 0.925 363 K HN 0.317 nan 8.250 nan 0.000 0.487 364 K N 2.442 122.864 120.400 0.037 0.000 2.397 364 K HA 0.443 4.763 4.320 -0.000 0.000 0.253 364 K C -1.032 175.607 176.600 0.065 0.000 0.932 364 K CA -0.667 55.651 56.287 0.052 0.000 0.795 364 K CB 1.339 33.868 32.500 0.049 0.000 1.159 364 K HN 0.288 nan 8.250 nan 0.000 0.424 365 I N 1.468 122.087 120.570 0.081 0.000 2.730 365 I HA 0.233 4.403 4.170 -0.000 0.000 0.298 365 I C -0.537 175.666 176.117 0.144 0.000 1.089 365 I CA -1.013 60.348 61.300 0.101 0.000 1.041 365 I CB 2.130 40.181 38.000 0.086 0.000 1.235 365 I HN 0.213 nan 8.210 nan 0.000 0.423 366 V N 5.787 125.820 119.914 0.198 0.000 2.470 366 V HA 0.264 4.384 4.120 -0.000 0.000 0.276 366 V C 0.030 176.313 176.094 0.316 0.000 1.040 366 V CA -0.262 62.192 62.300 0.257 0.000 1.008 366 V CB 0.382 32.404 31.823 0.331 0.000 0.990 366 V HN 0.388 nan 8.190 nan 0.000 0.477 367 L N 6.245 127.600 121.223 0.219 0.000 2.322 367 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 367 L C -0.431 176.498 176.870 0.099 0.000 1.014 367 L CA -0.478 54.466 54.840 0.173 0.000 0.815 367 L CB 1.687 43.794 42.059 0.079 0.000 1.247 367 L HN 0.416 nan 8.230 nan 0.000 0.421 368 L N 2.198 123.436 121.223 0.025 0.000 2.289 368 L HA 0.288 4.628 4.340 -0.000 0.000 0.285 368 L C 1.135 177.983 176.870 -0.037 0.000 1.049 368 L CA -0.172 54.598 54.840 -0.116 0.000 0.804 368 L CB 1.969 43.819 42.059 -0.349 0.000 1.195 368 L HN 0.783 nan 8.230 nan 0.000 0.428 369 S N 1.356 117.047 115.700 -0.013 0.000 2.503 369 S HA 0.417 4.887 4.470 -0.000 0.000 0.217 369 S C 0.468 175.044 174.600 -0.040 0.000 0.999 369 S CA 0.206 58.414 58.200 0.013 0.000 0.914 369 S CB 0.475 63.734 63.200 0.098 0.000 0.782 369 S HN 0.732 nan 8.310 nan 0.000 0.520 370 A N 0.370 123.135 122.820 -0.092 0.000 2.583 370 A HA 0.552 4.872 4.320 -0.000 0.000 0.292 370 A C -0.970 176.493 177.584 -0.202 0.000 1.045 370 A CA -0.964 50.998 52.037 -0.124 0.000 0.672 370 A CB 0.117 19.061 19.000 -0.093 0.000 1.283 370 A HN 0.311 nan 8.150 nan 0.000 0.419 371 I N 1.889 122.302 120.570 -0.262 0.000 2.769 371 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 371 I C 1.478 177.429 176.117 -0.277 0.000 1.173 371 I CA 2.097 63.164 61.300 -0.389 0.000 1.389 371 I CB 0.047 37.675 38.000 -0.619 0.000 1.404 371 I HN 1.498 nan 8.210 nan 0.000 0.544 372 G N 3.824 112.468 108.800 -0.259 0.000 2.131 372 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.223 372 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.223 372 G C 0.185 174.990 174.900 -0.157 0.000 0.990 372 G CA -0.120 44.873 45.100 -0.178 0.000 0.671 372 G HN 0.579 nan 8.290 nan 0.000 0.521 373 T N 1.363 115.816 114.554 -0.169 0.000 3.186 373 T HA 0.506 4.856 4.350 -0.000 0.000 0.320 373 T C -2.933 171.704 174.700 -0.106 0.000 0.955 373 T CA -0.711 61.321 62.100 -0.114 0.000 1.030 373 T CB 3.127 71.944 68.868 -0.085 0.000 1.013 373 T HN 0.040 nan 8.240 nan 0.000 0.454 374 P HA 0.169 nan 4.420 nan 0.000 0.274 374 P C 0.109 177.428 177.300 0.032 0.000 1.231 374 P CA -0.502 62.573 63.100 -0.041 0.000 0.790 374 P CB 0.662 32.349 31.700 -0.022 0.000 0.951 375 Y N 2.081 122.353 120.300 -0.046 0.000 2.242 375 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 375 Y C 0.474 176.368 175.900 -0.011 0.000 1.137 375 Y CA 1.626 59.712 58.100 -0.023 0.000 1.181 375 Y CB 0.386 38.843 38.460 -0.006 0.000 0.989 375 Y HN 0.370 nan 8.280 nan 0.000 0.527 376 E N -1.858 118.285 120.200 -0.095 0.000 2.456 376 E HA 0.231 4.581 4.350 -0.000 0.000 0.276 376 E C -0.412 176.164 176.600 -0.040 0.000 0.981 376 E CA -0.031 56.280 56.400 -0.149 0.000 0.814 376 E CB 1.570 31.204 29.700 -0.109 0.000 1.382 376 E HN 0.017 nan 8.360 nan 0.000 0.459 377 T N -0.974 113.558 114.554 -0.037 0.000 3.268 377 T HA 0.329 4.679 4.350 -0.000 0.000 0.244 377 T C 0.052 174.754 174.700 0.004 0.000 0.915 377 T CA -0.457 61.640 62.100 -0.005 0.000 0.935 377 T CB -0.630 68.234 68.868 -0.006 0.000 1.110 377 T HN 0.532 nan 8.240 nan 0.000 0.573 378 R N -1.500 119.010 120.500 0.018 0.000 2.789 378 R HA 0.695 5.035 4.340 -0.000 0.000 0.279 378 R C -1.554 174.782 176.300 0.059 0.000 1.010 378 R CA -1.237 54.880 56.100 0.028 0.000 0.855 378 R CB 0.331 30.641 30.300 0.016 0.000 1.312 378 R HN 0.067 nan 8.270 nan 0.000 0.479 379 A N 1.188 124.046 122.820 0.063 0.000 2.388 379 A HA 0.515 4.835 4.320 -0.000 0.000 0.257 379 A C -0.358 177.283 177.584 0.095 0.000 1.095 379 A CA -0.400 51.690 52.037 0.088 0.000 0.791 379 A CB 0.570 19.615 19.000 0.075 0.000 1.029 379 A HN 0.560 nan 8.150 nan 0.000 0.489 380 S N 0.817 116.593 115.700 0.126 0.000 2.525 380 S HA 0.374 4.844 4.470 -0.000 0.000 0.278 380 S C 0.017 174.675 174.600 0.097 0.000 1.234 380 S CA -0.618 57.665 58.200 0.139 0.000 1.058 380 S CB 1.348 64.670 63.200 0.203 0.000 0.983 380 S HN 0.543 nan 8.310 nan 0.000 0.495 381 V N 4.147 124.110 119.914 0.082 0.000 2.479 381 V HA 0.160 4.280 4.120 -0.000 0.000 0.281 381 V C -0.080 176.047 176.094 0.056 0.000 1.031 381 V CA -0.033 62.303 62.300 0.060 0.000 1.038 381 V CB 0.510 32.363 31.823 0.050 0.000 0.981 381 V HN 0.660 nan 8.190 nan 0.000 0.478 382 V N 5.084 125.027 119.914 0.049 0.000 2.487 382 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 382 V C 0.553 176.670 176.094 0.039 0.000 1.028 382 V CA -0.786 61.541 62.300 0.045 0.000 0.860 382 V CB 1.651 33.504 31.823 0.049 0.000 0.991 382 V HN 0.998 nan 8.190 nan 0.000 0.427 383 A N 3.912 126.756 122.820 0.040 0.000 2.507 383 A HA 0.161 4.481 4.320 -0.000 0.000 0.235 383 A C 1.266 178.870 177.584 0.033 0.000 1.070 383 A CA 0.018 52.077 52.037 0.036 0.000 0.768 383 A CB -0.010 19.013 19.000 0.038 0.000 1.011 383 A HN 0.889 nan 8.150 nan 0.000 0.502 384 N N 0.856 119.573 118.700 0.027 0.000 2.244 384 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 384 N C 1.646 177.169 175.510 0.020 0.000 1.016 384 N CA 1.544 54.608 53.050 0.023 0.000 0.866 384 N CB -0.192 38.309 38.487 0.023 0.000 0.980 384 N HN 0.897 nan 8.380 nan 0.000 0.430 385 E N 1.207 121.423 120.200 0.026 0.000 2.110 385 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 385 E C 0.628 177.241 176.600 0.021 0.000 0.988 385 E CA 1.007 57.422 56.400 0.025 0.000 0.804 385 E CB -0.253 29.467 29.700 0.035 0.000 0.745 385 E HN 0.281 nan 8.360 nan 0.000 0.458 386 D N 1.351 121.779 120.400 0.047 0.000 2.117 386 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 386 D C 2.285 178.556 176.300 -0.048 0.000 0.982 386 D CA 0.911 54.945 54.000 0.056 0.000 0.828 386 D CB -0.125 40.770 40.800 0.159 0.000 0.967 386 D HN 0.283 nan 8.370 nan 0.000 0.464 387 I N 1.017 121.579 120.570 -0.012 0.000 2.208 387 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 387 I C 2.603 178.689 176.117 -0.051 0.000 1.097 387 I CA 1.048 62.332 61.300 -0.027 0.000 1.363 387 I CB -0.167 37.832 38.000 -0.002 0.000 1.051 387 I HN -0.092 nan 8.210 nan 0.000 0.413 388 R N 0.438 120.915 120.500 -0.038 0.000 2.073 388 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 388 R C 2.419 178.678 176.300 -0.068 0.000 1.134 388 R CA 1.939 58.017 56.100 -0.037 0.000 0.952 388 R CB -0.675 29.617 30.300 -0.014 0.000 0.850 388 R HN 0.429 nan 8.270 nan 0.000 0.433 389 V N -0.062 119.784 119.914 -0.113 0.000 2.255 389 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 389 V C 2.124 178.115 176.094 -0.172 0.000 1.051 389 V CA 2.013 64.219 62.300 -0.158 0.000 1.018 389 V CB -1.170 30.492 31.823 -0.268 0.000 0.641 389 V HN 0.258 nan 8.190 nan 0.000 0.445 390 V N -2.246 117.536 119.914 -0.220 0.000 3.541 390 V HA 0.203 4.323 4.120 -0.000 0.000 0.272 390 V C 1.731 177.773 176.094 -0.087 0.000 1.215 390 V CA 1.630 63.839 62.300 -0.152 0.000 1.176 390 V CB -0.966 30.771 31.823 -0.142 0.000 0.854 390 V HN 0.493 nan 8.190 nan 0.000 0.496 391 L N 0.655 121.834 121.223 -0.073 0.000 2.858 391 L HA 0.629 4.969 4.340 -0.000 0.000 0.251 391 L C 1.576 178.425 176.870 -0.034 0.000 1.149 391 L CA 0.495 55.305 54.840 -0.050 0.000 0.955 391 L CB 0.079 42.113 42.059 -0.041 0.000 1.289 391 L HN 0.300 nan 8.230 nan 0.000 0.542 392 A N 0.920 123.718 122.820 -0.036 0.000 2.540 392 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 392 A C -1.743 175.838 177.584 -0.005 0.000 1.061 392 A CA -0.667 51.360 52.037 -0.018 0.000 0.758 392 A CB -0.688 18.298 19.000 -0.024 0.000 0.991 392 A HN 0.068 nan 8.150 nan 0.000 0.502 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.115 63.100 0.025 0.000 0.800 393 P CB 0.000 31.729 31.700 0.048 0.000 0.726