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 2hui_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYKVTPPAV LREPLVTPNK LLMGPGPSNA PQRVLDAMSR PILGHLHPET DATA SEQUENCE LKIMDDIKEG VRYLFQTNNI ATFCLSASGH GGMEATLCNL LEDGDVILIG DATA SEQUENCE HTGHWGDRSA DMATRYGADV RVVKSKVGQS LSLDEIRDAL LIHKPSVLFL DATA SEQUENCE TQGDSSTGVL QGLEGVGALC HQHNCLLIVD TVASLGGAPM FMDRWEIDAM DATA SEQUENCE YTGSQXVLGA PPGITPVSFS HRAVERYKRR NTKVKVYYWD MSLVGDYWGC DATA SEQUENCE FGRPRIYHHT ISSTLLYGLR EAIAMACEEG LPALIARHED CAKRLYRGLQ DATA SEQUENCE DAGFELYADP KDRLSTVTTI KVPQGVDWLK AAQYAMKTYL VEISGGLGPT DATA SEQUENCE AGQVFRIGLM GQNATTERVD RVLQVFQEAV AAVKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.797 120.811 120.200 -0.310 0.000 2.113 2 E HA 0.436 4.790 4.350 0.006 0.000 0.273 2 E C -1.526 174.853 176.600 -0.368 0.000 0.924 2 E CA -0.289 55.995 56.400 -0.193 0.000 0.764 2 E CB 0.673 30.303 29.700 -0.116 0.000 1.104 2 E HN 0.218 nan 8.360 nan 0.000 0.406 3 Y N 4.526 124.826 120.300 -0.000 0.000 2.721 3 Y HA 0.165 4.715 4.550 0.000 0.000 0.328 3 Y C 1.157 177.057 175.900 0.000 0.000 1.003 3 Y CA -0.711 57.389 58.100 0.000 0.000 1.275 3 Y CB 0.981 39.441 38.460 0.000 0.000 1.097 3 Y HN 0.561 nan 8.280 nan 0.000 0.514 4 K N -0.181 120.261 120.400 0.071 0.000 2.209 4 K HA -0.017 4.306 4.320 0.006 0.000 0.204 4 K C -0.141 176.495 176.600 0.060 0.000 1.048 4 K CA 1.017 57.334 56.287 0.049 0.000 0.940 4 K CB 0.010 32.519 32.500 0.016 0.000 0.729 4 K HN 0.309 nan 8.250 nan 0.000 0.451 5 V N 2.764 122.726 119.914 0.079 0.000 2.427 5 V HA 0.189 4.312 4.120 0.006 0.000 0.286 5 V C 0.084 176.223 176.094 0.074 0.000 1.034 5 V CA -0.704 61.635 62.300 0.065 0.000 0.893 5 V CB 1.279 33.136 31.823 0.057 0.000 0.982 5 V HN 0.467 nan 8.190 nan 0.000 0.452 6 T N 2.695 117.276 114.554 0.045 0.000 2.945 6 T HA 0.631 4.984 4.350 0.006 0.000 0.286 6 T C -2.722 171.984 174.700 0.009 0.000 1.025 6 T CA -2.264 59.852 62.100 0.027 0.000 1.039 6 T CB 1.378 70.259 68.868 0.022 0.000 1.068 6 T HN 0.444 nan 8.240 nan 0.000 0.497 7 P HA 0.233 nan 4.420 nan 0.000 0.260 7 P C -2.415 174.883 177.300 -0.004 0.000 1.185 7 P CA -0.610 62.482 63.100 -0.013 0.000 0.763 7 P CB -0.619 31.065 31.700 -0.027 0.000 0.776 8 P HA 0.084 nan 4.420 nan 0.000 0.271 8 P C 0.637 177.938 177.300 0.002 0.000 1.226 8 P CA -0.046 63.057 63.100 0.004 0.000 0.765 8 P CB 0.778 32.482 31.700 0.007 0.000 0.835 9 A N 3.604 126.426 122.820 0.003 0.000 1.940 9 A HA -0.181 4.142 4.320 0.006 0.000 0.219 9 A C 2.113 179.699 177.584 0.003 0.000 1.176 9 A CA 1.880 53.919 52.037 0.002 0.000 0.631 9 A CB -1.437 17.564 19.000 0.003 0.000 0.814 9 A HN 0.459 nan 8.150 nan 0.000 0.446 10 V N -0.056 119.861 119.914 0.005 0.000 2.469 10 V HA -0.214 3.909 4.120 0.006 0.000 0.251 10 V C 2.173 178.271 176.094 0.006 0.000 1.064 10 V CA 2.193 64.496 62.300 0.006 0.000 1.066 10 V CB -0.366 31.461 31.823 0.008 0.000 0.667 10 V HN 0.598 nan 8.190 nan 0.000 0.461 11 L N -0.610 120.616 121.223 0.006 0.000 2.552 11 L HA 0.039 4.382 4.340 0.006 0.000 0.227 11 L C 2.532 179.405 176.870 0.004 0.000 1.146 11 L CA 0.659 55.503 54.840 0.006 0.000 0.858 11 L CB -0.405 41.657 42.059 0.005 0.000 0.969 11 L HN 0.249 nan 8.230 nan 0.000 0.451 12 R N -0.400 120.101 120.500 0.003 0.000 2.236 12 R HA 0.010 4.354 4.340 0.006 0.000 0.208 12 R C 0.295 176.597 176.300 0.004 0.000 1.036 12 R CA 0.234 56.335 56.100 0.002 0.000 1.001 12 R CB 0.113 30.413 30.300 0.000 0.000 0.896 12 R HN 0.271 nan 8.270 nan 0.000 0.464 13 E N 1.340 121.543 120.200 0.005 0.000 2.349 13 E HA 0.176 4.529 4.350 0.006 0.000 0.262 13 E C -2.194 174.410 176.600 0.008 0.000 1.088 13 E CA -2.237 54.167 56.400 0.006 0.000 0.899 13 E CB 0.114 29.817 29.700 0.006 0.000 1.044 13 E HN -0.067 nan 8.360 nan 0.000 0.420 14 P HA 0.032 nan 4.420 nan 0.000 0.268 14 P C -0.070 177.237 177.300 0.012 0.000 1.204 14 P CA -0.088 63.018 63.100 0.010 0.000 0.768 14 P CB 0.434 32.140 31.700 0.009 0.000 0.842 15 L N 3.703 124.934 121.223 0.014 0.000 2.513 15 L HA 0.152 4.495 4.340 0.006 0.000 0.272 15 L C -0.070 176.811 176.870 0.017 0.000 1.187 15 L CA 0.066 54.916 54.840 0.017 0.000 0.895 15 L CB 0.340 42.411 42.059 0.019 0.000 1.147 15 L HN 0.173 nan 8.230 nan 0.000 0.483 16 V N 4.611 124.536 119.914 0.018 0.000 2.487 16 V HA 0.606 4.730 4.120 0.006 0.000 0.298 16 V C -0.151 175.955 176.094 0.021 0.000 1.028 16 V CA 0.081 62.391 62.300 0.018 0.000 0.860 16 V CB 1.977 33.808 31.823 0.014 0.000 0.991 16 V HN 0.867 nan 8.190 nan 0.000 0.427 17 T N 3.944 118.511 114.554 0.022 0.000 3.209 17 T HA 0.583 4.937 4.350 0.006 0.000 0.366 17 T C -2.426 172.289 174.700 0.026 0.000 1.293 17 T CA -1.064 61.051 62.100 0.026 0.000 1.417 17 T CB 0.336 69.221 68.868 0.029 0.000 1.013 17 T HN 0.700 nan 8.240 nan 0.000 0.572 18 P HA 0.259 nan 4.420 nan 0.000 0.266 18 P C -0.285 177.033 177.300 0.029 0.000 1.195 18 P CA -0.318 62.797 63.100 0.025 0.000 0.768 18 P CB 0.399 32.113 31.700 0.024 0.000 0.838 19 N N 2.605 121.322 118.700 0.029 0.000 2.406 19 N HA 0.116 4.860 4.740 0.006 0.000 0.251 19 N C -0.659 174.872 175.510 0.035 0.000 1.069 19 N CA -0.119 52.950 53.050 0.031 0.000 0.947 19 N CB 0.179 38.682 38.487 0.028 0.000 1.111 19 N HN 0.228 nan 8.380 nan 0.000 0.497 20 K N 1.940 122.364 120.400 0.039 0.000 2.238 20 K HA 0.421 4.744 4.320 0.006 0.000 0.239 20 K C -0.814 175.811 176.600 0.043 0.000 0.987 20 K CA -1.124 55.191 56.287 0.045 0.000 0.857 20 K CB 1.756 34.286 32.500 0.051 0.000 1.154 20 K HN 0.260 nan 8.250 nan 0.000 0.439 21 L N 2.846 124.096 121.223 0.045 0.000 2.282 21 L HA 0.238 4.582 4.340 0.006 0.000 0.287 21 L C -1.008 175.886 176.870 0.041 0.000 1.075 21 L CA -0.032 54.829 54.840 0.035 0.000 0.839 21 L CB 0.097 42.171 42.059 0.025 0.000 1.219 21 L HN 0.449 nan 8.230 nan 0.000 0.434 22 L N 6.742 127.988 121.223 0.039 0.000 2.375 22 L HA 0.193 4.537 4.340 0.006 0.000 0.276 22 L C 0.603 177.495 176.870 0.036 0.000 1.162 22 L CA 0.006 54.873 54.840 0.046 0.000 0.991 22 L CB 0.067 42.155 42.059 0.049 0.000 1.315 22 L HN 0.652 nan 8.230 nan 0.000 0.431 23 M N 1.024 120.644 119.600 0.033 0.000 2.551 23 M HA 0.216 4.699 4.480 0.006 0.000 0.252 23 M C 1.024 177.335 176.300 0.019 0.000 1.219 23 M CA -0.066 55.243 55.300 0.014 0.000 0.978 23 M CB -0.241 32.356 32.600 -0.005 0.000 1.533 23 M HN 0.455 nan 8.290 nan 0.000 0.474 24 G N 1.818 110.644 108.800 0.044 0.000 2.508 24 G HA2 0.321 4.284 3.960 0.006 0.000 0.278 24 G HA3 0.321 4.284 3.960 0.006 0.000 0.278 24 G C -1.909 173.014 174.900 0.039 0.000 1.389 24 G CA -0.570 44.559 45.100 0.049 0.000 1.050 24 G HN 0.168 nan 8.290 nan 0.000 0.522 25 P HA 0.252 nan 4.420 nan 0.000 0.255 25 P C 0.353 177.686 177.300 0.055 0.000 1.301 25 P CA 0.743 63.871 63.100 0.047 0.000 0.817 25 P CB 0.338 32.072 31.700 0.056 0.000 1.259 26 G N 0.821 109.656 108.800 0.058 0.000 2.379 26 G HA2 0.118 4.081 3.960 0.006 0.000 0.609 26 G HA3 0.118 4.081 3.960 0.006 0.000 0.609 26 G C -3.327 171.616 174.900 0.072 0.000 1.484 26 G CA -0.992 44.144 45.100 0.059 0.000 0.921 26 G HN -0.121 nan 8.290 nan 0.000 0.658 27 P HA 0.514 nan 4.420 nan 0.000 0.274 27 P C 0.400 177.731 177.300 0.052 0.000 1.237 27 P CA -0.186 62.949 63.100 0.058 0.000 0.793 27 P CB 1.179 32.916 31.700 0.061 0.000 0.977 28 S N 0.390 116.118 115.700 0.047 0.000 2.687 28 S HA 0.284 4.758 4.470 0.006 0.000 0.283 28 S C 0.187 174.813 174.600 0.043 0.000 1.170 28 S CA -0.960 57.267 58.200 0.044 0.000 1.008 28 S CB 0.345 63.572 63.200 0.046 0.000 1.026 28 S HN 0.364 nan 8.310 nan 0.000 0.541 29 N N 1.212 119.935 118.700 0.037 0.000 2.447 29 N HA 0.211 4.954 4.740 0.006 0.000 0.263 29 N C 0.064 175.596 175.510 0.036 0.000 1.226 29 N CA 0.181 53.252 53.050 0.035 0.000 0.906 29 N CB 0.619 39.123 38.487 0.028 0.000 1.060 29 N HN 0.839 nan 8.380 nan 0.000 0.468 30 A N 4.545 127.388 122.820 0.038 0.000 2.440 30 A HA 0.294 4.618 4.320 0.006 0.000 0.251 30 A C -1.977 175.628 177.584 0.034 0.000 1.089 30 A CA -1.088 50.973 52.037 0.040 0.000 0.779 30 A CB -0.010 19.017 19.000 0.045 0.000 1.022 30 A HN 0.430 nan 8.150 nan 0.000 0.492 31 P HA 0.028 nan 4.420 nan 0.000 0.266 31 P C 0.606 177.923 177.300 0.029 0.000 1.193 31 P CA 0.038 63.155 63.100 0.028 0.000 0.770 31 P CB 0.525 32.242 31.700 0.029 0.000 0.836 32 Q N 2.902 122.716 119.800 0.023 0.000 2.135 32 Q HA -0.225 4.118 4.340 0.006 0.000 0.204 32 Q C 2.130 178.145 176.000 0.025 0.000 0.981 32 Q CA 1.831 57.647 55.803 0.023 0.000 0.856 32 Q CB -0.478 28.270 28.738 0.018 0.000 0.902 32 Q HN 0.335 nan 8.270 nan 0.000 0.425 33 R N -0.623 119.891 120.500 0.023 0.000 2.096 33 R HA -0.122 4.221 4.340 0.006 0.000 0.235 33 R C 2.124 178.444 176.300 0.033 0.000 1.127 33 R CA 1.532 57.646 56.100 0.022 0.000 0.968 33 R CB -0.463 29.847 30.300 0.018 0.000 0.861 33 R HN 0.329 nan 8.270 nan 0.000 0.440 34 V N 0.255 120.193 119.914 0.041 0.000 2.379 34 V HA -0.133 3.991 4.120 0.006 0.000 0.245 34 V C 2.015 178.147 176.094 0.063 0.000 1.044 34 V CA 1.540 63.874 62.300 0.056 0.000 1.036 34 V CB -0.328 31.531 31.823 0.059 0.000 0.664 34 V HN 0.348 nan 8.190 nan 0.000 0.453 35 L N 0.257 121.512 121.223 0.052 0.000 2.012 35 L HA -0.164 4.179 4.340 0.006 0.000 0.210 35 L C 2.630 179.531 176.870 0.053 0.000 1.073 35 L CA 2.207 57.079 54.840 0.053 0.000 0.748 35 L CB -1.043 41.041 42.059 0.043 0.000 0.891 35 L HN 0.328 nan 8.230 nan 0.000 0.431 36 D N 0.369 120.794 120.400 0.042 0.000 2.123 36 D HA -0.170 4.473 4.640 0.006 0.000 0.196 36 D C 2.223 178.547 176.300 0.040 0.000 0.992 36 D CA 1.572 55.592 54.000 0.034 0.000 0.833 36 D CB -0.101 40.711 40.800 0.020 0.000 0.954 36 D HN 0.317 nan 8.370 nan 0.000 0.455 37 A N 0.298 123.148 122.820 0.050 0.000 2.070 37 A HA -0.108 4.215 4.320 0.006 0.000 0.220 37 A C 2.070 179.741 177.584 0.144 0.000 1.159 37 A CA 0.949 53.021 52.037 0.058 0.000 0.656 37 A CB -0.498 18.548 19.000 0.077 0.000 0.800 37 A HN 0.197 nan 8.150 nan 0.000 0.453 38 M N -0.614 119.074 119.600 0.147 0.000 2.618 38 M HA 0.046 4.530 4.480 0.006 0.000 0.240 38 M C 1.227 177.618 176.300 0.152 0.000 1.123 38 M CA 0.401 55.811 55.300 0.182 0.000 1.060 38 M CB 0.108 32.782 32.600 0.124 0.000 1.535 38 M HN 0.265 nan 8.290 nan 0.000 0.507 39 S N 0.189 115.955 115.700 0.110 0.000 2.575 39 S HA 0.150 4.623 4.470 0.006 0.000 0.215 39 S C 0.630 175.281 174.600 0.086 0.000 0.966 39 S CA -0.156 58.096 58.200 0.086 0.000 0.911 39 S CB 0.016 63.248 63.200 0.053 0.000 0.780 39 S HN 0.402 nan 8.310 nan 0.000 0.514 40 R N 2.739 123.298 120.500 0.098 0.000 2.694 40 R HA 0.201 4.545 4.340 0.006 0.000 0.268 40 R C -2.607 173.782 176.300 0.148 0.000 1.061 40 R CA -1.256 54.856 56.100 0.020 0.000 1.133 40 R CB -1.101 29.022 30.300 -0.295 0.000 1.020 40 R HN 0.116 nan 8.270 nan 0.000 0.475 41 P HA 0.090 nan 4.420 nan 0.000 0.272 41 P C 0.064 177.503 177.300 0.232 0.000 1.223 41 P CA -0.289 62.886 63.100 0.125 0.000 0.784 41 P CB 0.489 32.231 31.700 0.069 0.000 0.923 42 I N 2.018 122.691 120.570 0.172 0.000 2.692 42 I HA 0.056 4.229 4.170 0.006 0.000 0.284 42 I C 0.857 177.047 176.117 0.122 0.000 1.159 42 I CA -0.026 61.359 61.300 0.141 0.000 1.423 42 I CB -0.501 37.539 38.000 0.067 0.000 1.380 42 I HN 0.234 nan 8.210 nan 0.000 0.580 43 L N 4.094 125.380 121.223 0.105 0.000 2.322 43 L HA 0.604 4.948 4.340 0.006 0.000 0.269 43 L C 0.693 177.439 176.870 -0.206 0.000 1.012 43 L CA -0.433 54.411 54.840 0.007 0.000 0.815 43 L CB 1.458 43.581 42.059 0.107 0.000 1.295 43 L HN 0.704 nan 8.230 nan 0.000 0.438 44 G N 0.317 108.678 108.800 -0.731 0.000 2.491 44 G HA2 0.131 4.095 3.960 0.006 0.000 0.238 44 G HA3 0.131 4.095 3.960 0.006 0.000 0.238 44 G C 0.999 175.607 174.900 -0.486 0.000 1.277 44 G CA -0.017 44.502 45.100 -0.968 0.000 0.851 44 G HN 0.864 nan 8.290 nan 0.000 0.573 45 H N 1.185 120.134 119.070 -0.201 0.000 2.521 45 H HA 0.011 4.571 4.556 0.006 0.000 0.286 45 H C 1.380 176.762 175.328 0.090 0.000 1.034 45 H CA 0.767 56.802 56.048 -0.022 0.000 1.278 45 H CB 0.055 29.824 29.762 0.011 0.000 1.386 45 H HN 0.379 nan 8.280 nan 0.000 0.567 46 L N 0.869 121.936 121.223 -0.261 0.000 2.959 46 L HA 0.188 4.532 4.340 0.006 0.000 0.259 46 L C 0.212 177.125 176.870 0.071 0.000 1.185 46 L CA -0.217 54.605 54.840 -0.029 0.000 0.998 46 L CB 0.140 42.156 42.059 -0.073 0.000 1.337 46 L HN 0.195 nan 8.230 nan 0.000 0.555 47 H N 0.561 119.570 119.070 -0.103 0.000 2.790 47 H HA 0.016 4.576 4.556 0.006 0.000 0.358 47 H C -1.423 173.873 175.328 -0.053 0.000 1.103 47 H CA -1.722 54.285 56.048 -0.069 0.000 1.426 47 H CB 0.997 30.731 29.762 -0.047 0.000 1.424 47 H HN -0.119 nan 8.280 nan 0.000 0.599 48 P HA -0.177 nan 4.420 nan 0.000 0.216 48 P C 0.833 178.139 177.300 0.009 0.000 1.150 48 P CA 1.304 64.407 63.100 0.005 0.000 0.837 48 P CB 0.287 31.975 31.700 -0.020 0.000 0.786 49 E N -1.356 118.867 120.200 0.039 0.000 2.150 49 E HA -0.108 4.246 4.350 0.006 0.000 0.193 49 E C 1.933 178.554 176.600 0.035 0.000 0.985 49 E CA 1.420 57.841 56.400 0.034 0.000 0.814 49 E CB -1.189 28.541 29.700 0.051 0.000 0.752 49 E HN 0.228 nan 8.360 nan 0.000 0.466 50 T N 0.852 115.432 114.554 0.042 0.000 2.770 50 T HA -0.040 4.314 4.350 0.006 0.000 0.263 50 T C 1.801 176.433 174.700 -0.114 0.000 1.039 50 T CA 0.803 62.898 62.100 -0.008 0.000 1.142 50 T CB -0.197 68.663 68.868 -0.014 0.000 0.868 50 T HN 0.081 nan 8.240 nan 0.000 0.435 51 L N 0.850 122.003 121.223 -0.117 0.000 2.131 51 L HA -0.075 4.269 4.340 0.006 0.000 0.210 51 L C 2.582 179.364 176.870 -0.148 0.000 1.092 51 L CA 1.048 55.772 54.840 -0.193 0.000 0.759 51 L CB -0.554 41.425 42.059 -0.132 0.000 0.903 51 L HN 0.184 nan 8.230 nan 0.000 0.435 52 K N 1.473 121.826 120.400 -0.079 0.000 2.026 52 K HA -0.135 4.188 4.320 0.006 0.000 0.208 52 K C 1.860 178.433 176.600 -0.045 0.000 1.048 52 K CA 1.581 57.838 56.287 -0.051 0.000 0.929 52 K CB -0.392 32.091 32.500 -0.027 0.000 0.713 52 K HN 0.167 nan 8.250 nan 0.000 0.439 53 I N 0.396 120.946 120.570 -0.035 0.000 2.163 53 I HA -0.333 3.841 4.170 0.006 0.000 0.243 53 I C 2.437 178.532 176.117 -0.038 0.000 1.085 53 I CA 1.718 63.016 61.300 -0.003 0.000 1.347 53 I CB -0.269 37.769 38.000 0.063 0.000 1.044 53 I HN 0.217 nan 8.210 nan 0.000 0.408 54 M N 0.041 119.534 119.600 -0.178 0.000 2.086 54 M HA -0.228 4.256 4.480 0.006 0.000 0.261 54 M C 1.855 178.139 176.300 -0.025 0.000 1.067 54 M CA 1.717 56.830 55.300 -0.312 0.000 1.116 54 M CB -0.544 31.475 32.600 -0.969 0.000 1.348 54 M HN 0.150 nan 8.290 nan 0.000 0.407 55 D N 0.672 121.033 120.400 -0.065 0.000 2.133 55 D HA -0.167 4.476 4.640 0.006 0.000 0.195 55 D C 1.600 177.920 176.300 0.032 0.000 0.997 55 D CA 1.356 55.358 54.000 0.004 0.000 0.840 55 D CB -0.461 40.323 40.800 -0.028 0.000 0.947 55 D HN 0.316 nan 8.370 nan 0.000 0.452 56 D N -0.022 120.390 120.400 0.020 0.000 2.117 56 D HA -0.044 4.600 4.640 0.006 0.000 0.198 56 D C 2.312 178.635 176.300 0.039 0.000 0.982 56 D CA 0.232 54.244 54.000 0.020 0.000 0.828 56 D CB -0.274 40.533 40.800 0.012 0.000 0.967 56 D HN 0.246 nan 8.370 nan 0.000 0.464 57 I N 0.908 121.526 120.570 0.079 0.000 2.151 57 I HA -0.313 3.860 4.170 0.006 0.000 0.243 57 I C 2.232 178.385 176.117 0.061 0.000 1.080 57 I CA 1.296 62.657 61.300 0.102 0.000 1.339 57 I CB -0.124 38.005 38.000 0.214 0.000 1.039 57 I HN -0.029 nan 8.210 nan 0.000 0.409 58 K N 0.522 120.990 120.400 0.113 0.000 2.063 58 K HA -0.218 4.105 4.320 0.006 0.000 0.208 58 K C 1.996 178.579 176.600 -0.028 0.000 1.048 58 K CA 1.625 57.931 56.287 0.033 0.000 0.928 58 K CB -0.180 32.382 32.500 0.102 0.000 0.713 58 K HN 0.404 nan 8.250 nan 0.000 0.442 59 E N -0.196 120.004 120.200 0.000 0.000 2.077 59 E HA -0.157 4.196 4.350 0.006 0.000 0.193 59 E C 2.235 178.832 176.600 -0.004 0.000 0.989 59 E CA 1.144 57.540 56.400 -0.005 0.000 0.800 59 E CB -0.199 29.500 29.700 -0.002 0.000 0.746 59 E HN 0.475 nan 8.360 nan 0.000 0.452 60 G N 1.430 110.224 108.800 -0.010 0.000 2.421 60 G HA2 -0.259 3.704 3.960 0.006 0.000 0.216 60 G HA3 -0.259 3.704 3.960 0.006 0.000 0.216 60 G C 1.782 176.654 174.900 -0.046 0.000 1.171 60 G CA 0.981 46.084 45.100 0.005 0.000 0.775 60 G HN 0.295 nan 8.290 nan 0.000 0.543 61 V N 0.370 120.173 119.914 -0.184 0.000 2.427 61 V HA -0.066 4.058 4.120 0.006 0.000 0.248 61 V C 2.593 178.406 176.094 -0.467 0.000 1.051 61 V CA 2.157 64.182 62.300 -0.460 0.000 1.048 61 V CB -0.481 30.899 31.823 -0.738 0.000 0.666 61 V HN 0.361 nan 8.190 nan 0.000 0.456 62 R N -1.274 119.078 120.500 -0.246 0.000 2.091 62 R HA -0.180 4.163 4.340 0.006 0.000 0.238 62 R C 2.260 178.536 176.300 -0.040 0.000 1.136 62 R CA 2.204 58.232 56.100 -0.120 0.000 0.959 62 R CB -0.739 29.532 30.300 -0.047 0.000 0.856 62 R HN 0.751 nan 8.270 nan 0.000 0.437 63 Y N 1.317 121.555 120.300 -0.104 0.000 2.114 63 Y HA -0.235 4.319 4.550 0.006 0.000 0.284 63 Y C 1.971 177.822 175.900 -0.081 0.000 1.143 63 Y CA 1.401 59.455 58.100 -0.076 0.000 1.135 63 Y CB -0.373 38.047 38.460 -0.067 0.000 0.980 63 Y HN -0.102 nan 8.280 nan 0.000 0.499 64 L N -0.745 120.342 121.223 -0.227 0.000 2.083 64 L HA -0.207 4.137 4.340 0.006 0.000 0.209 64 L C 2.267 179.053 176.870 -0.140 0.000 1.083 64 L CA 1.587 56.276 54.840 -0.252 0.000 0.752 64 L CB -1.695 40.322 42.059 -0.069 0.000 0.899 64 L HN 0.234 nan 8.230 nan 0.000 0.433 65 F N -0.404 119.352 119.950 -0.324 0.000 2.456 65 F HA 0.002 4.532 4.527 0.006 0.000 0.298 65 F C 1.078 176.656 175.800 -0.371 0.000 1.104 65 F CA -0.241 57.562 58.000 -0.328 0.000 1.435 65 F CB -0.511 38.340 39.000 -0.248 0.000 1.078 65 F HN 0.176 nan 8.300 nan 0.000 0.546 66 Q N 0.759 120.461 119.800 -0.163 0.000 2.457 66 Q HA -0.214 4.129 4.340 0.006 0.000 0.333 66 Q C 0.088 176.058 176.000 -0.049 0.000 1.448 66 Q CA 0.960 56.670 55.803 -0.155 0.000 0.891 66 Q CB -2.104 26.493 28.738 -0.235 0.000 1.142 66 Q HN 0.369 nan 8.270 nan 0.000 0.375 67 T N -0.737 113.818 114.554 0.003 0.000 2.903 67 T HA 0.509 4.863 4.350 0.006 0.000 0.299 67 T C 0.548 175.263 174.700 0.024 0.000 1.093 67 T CA -0.579 61.537 62.100 0.027 0.000 1.002 67 T CB 0.899 69.808 68.868 0.069 0.000 1.127 67 T HN 0.211 nan 8.240 nan 0.000 0.488 68 N N 2.854 121.572 118.700 0.031 0.000 2.235 68 N HA 0.127 4.871 4.740 0.006 0.000 0.209 68 N C -0.229 175.307 175.510 0.043 0.000 1.122 68 N CA -0.096 52.973 53.050 0.032 0.000 0.845 68 N CB 0.047 38.552 38.487 0.030 0.000 1.004 68 N HN 0.625 nan 8.380 nan 0.000 0.499 69 N N 1.475 120.209 118.700 0.056 0.000 2.359 69 N HA -0.031 4.713 4.740 0.006 0.000 0.261 69 N C 1.854 177.406 175.510 0.070 0.000 1.267 69 N CA -0.144 52.957 53.050 0.085 0.000 0.864 69 N CB 0.934 39.482 38.487 0.102 0.000 1.063 69 N HN 0.278 nan 8.380 nan 0.000 0.474 70 I N 0.021 120.647 120.570 0.094 0.000 2.315 70 I HA -0.055 4.119 4.170 0.006 0.000 0.248 70 I C 1.111 177.227 176.117 -0.002 0.000 1.117 70 I CA 0.860 62.188 61.300 0.047 0.000 1.404 70 I CB -0.104 37.941 38.000 0.076 0.000 1.071 70 I HN 0.318 nan 8.210 nan 0.000 0.419 71 A N 1.789 124.681 122.820 0.120 0.000 3.063 71 A HA 0.418 4.742 4.320 0.006 0.000 0.263 71 A C 0.038 177.730 177.584 0.181 0.000 1.736 71 A CA -0.040 52.121 52.037 0.208 0.000 1.408 71 A CB -1.109 18.186 19.000 0.491 0.000 1.108 71 A HN 0.433 nan 8.150 nan 0.000 0.621 72 T N 1.731 116.322 114.554 0.062 0.000 2.812 72 T HA 0.695 5.049 4.350 0.006 0.000 0.282 72 T C -0.571 174.063 174.700 -0.110 0.000 0.990 72 T CA -0.175 61.843 62.100 -0.136 0.000 0.960 72 T CB 0.635 69.420 68.868 -0.139 0.000 0.948 72 T HN 0.628 nan 8.240 nan 0.000 0.438 73 F N -0.722 118.984 119.950 -0.408 0.000 3.169 73 F HA 0.799 5.330 4.527 0.006 0.000 0.325 73 F C -1.495 173.686 175.800 -1.032 0.000 1.175 73 F CA -1.475 55.988 58.000 -0.895 0.000 0.887 73 F CB 0.510 38.882 39.000 -1.046 0.000 1.457 73 F HN 0.455 nan 8.300 nan 0.000 0.496 74 C N 1.377 119.827 119.300 -1.417 0.000 2.561 74 C HA 0.788 5.251 4.460 0.006 0.000 0.319 74 C C -0.356 174.513 174.990 -0.201 0.000 1.198 74 C CA -0.811 57.825 59.018 -0.637 0.000 1.665 74 C CB 1.482 29.003 27.740 -0.365 0.000 2.258 74 C HN 0.665 nan 8.230 nan 0.000 0.493 75 L N 1.756 122.977 121.223 -0.003 0.000 2.307 75 L HA 0.331 4.674 4.340 0.006 0.000 0.282 75 L C 0.573 177.571 176.870 0.213 0.000 1.051 75 L CA 0.182 55.114 54.840 0.153 0.000 0.804 75 L CB 1.292 43.423 42.059 0.120 0.000 1.197 75 L HN 0.686 nan 8.230 nan 0.000 0.431 76 S N 2.925 118.767 115.700 0.235 0.000 4.183 76 S HA 0.568 5.042 4.470 0.006 0.000 0.195 76 S C 0.049 174.879 174.600 0.384 0.000 1.421 76 S CA -0.316 58.064 58.200 0.299 0.000 0.920 76 S CB -0.339 63.046 63.200 0.308 0.000 1.525 76 S HN 0.665 nan 8.310 nan 0.000 0.447 77 A N 1.378 124.398 122.820 0.333 0.000 2.586 77 A HA 0.742 5.066 4.320 0.006 0.000 0.291 77 A C 0.083 177.797 177.584 0.217 0.000 1.062 77 A CA -0.825 51.423 52.037 0.352 0.000 0.666 77 A CB 0.334 19.657 19.000 0.538 0.000 1.281 77 A HN 0.522 nan 8.150 nan 0.000 0.421 78 S N -0.111 115.709 115.700 0.200 0.000 2.626 78 S HA 0.453 4.926 4.470 0.006 0.000 0.257 78 S C 1.490 176.157 174.600 0.112 0.000 1.288 78 S CA 0.479 58.774 58.200 0.158 0.000 0.980 78 S CB 0.388 63.698 63.200 0.183 0.000 0.975 78 S HN 2.214 nan 8.310 nan 0.000 0.577 79 G N -0.033 108.820 108.800 0.088 0.000 2.503 79 G HA2 -0.263 3.701 3.960 0.006 0.000 0.221 79 G HA3 -0.263 3.701 3.960 0.006 0.000 0.221 79 G C 1.159 176.000 174.900 -0.098 0.000 1.131 79 G CA 1.393 46.495 45.100 0.002 0.000 0.756 79 G HN 0.915 nan 8.290 nan 0.000 0.572 80 H N 0.141 119.197 119.070 -0.023 0.000 2.387 80 H HA -0.023 4.537 4.556 0.006 0.000 0.299 80 H C 2.802 178.006 175.328 -0.207 0.000 1.099 80 H CA 1.382 57.410 56.048 -0.034 0.000 1.315 80 H CB -0.333 29.482 29.762 0.089 0.000 1.380 80 H HN 0.367 nan 8.280 nan 0.000 0.513 81 G N -0.421 108.320 108.800 -0.098 0.000 2.450 81 G HA2 -0.259 3.704 3.960 0.006 0.000 0.220 81 G HA3 -0.259 3.704 3.960 0.006 0.000 0.220 81 G C 2.025 176.522 174.900 -0.672 0.000 1.130 81 G CA 0.821 45.654 45.100 -0.444 0.000 0.760 81 G HN 0.546 nan 8.290 nan 0.000 0.557 82 G N 0.615 109.040 108.800 -0.625 0.000 2.421 82 G HA2 -0.253 3.710 3.960 0.006 0.000 0.216 82 G HA3 -0.253 3.710 3.960 0.006 0.000 0.216 82 G C 1.767 175.876 174.900 -1.319 0.000 1.171 82 G CA 1.104 45.582 45.100 -1.038 0.000 0.775 82 G HN 0.419 nan 8.290 nan 0.000 0.543 83 M N 0.047 118.923 119.600 -1.206 0.000 2.086 83 M HA -0.044 4.440 4.480 0.006 0.000 0.261 83 M C 2.542 178.661 176.300 -0.301 0.000 1.067 83 M CA 1.469 56.463 55.300 -0.511 0.000 1.116 83 M CB -0.139 32.363 32.600 -0.164 0.000 1.348 83 M HN 0.141 nan 8.290 nan 0.000 0.407 84 E N 0.411 120.387 120.200 -0.373 0.000 2.070 84 E HA -0.220 4.134 4.350 0.006 0.000 0.197 84 E C 1.952 178.247 176.600 -0.508 0.000 1.004 84 E CA 1.796 58.002 56.400 -0.324 0.000 0.805 84 E CB -0.420 28.920 29.700 -0.600 0.000 0.744 84 E HN 0.663 nan 8.360 nan 0.000 0.451 85 A N 0.383 122.763 122.820 -0.734 0.000 1.930 85 A HA -0.089 4.235 4.320 0.006 0.000 0.215 85 A C 2.405 179.961 177.584 -0.047 0.000 1.176 85 A CA 1.738 53.517 52.037 -0.431 0.000 0.632 85 A CB -0.657 18.177 19.000 -0.276 0.000 0.819 85 A HN 0.234 nan 8.150 nan 0.000 0.445 86 T N -0.010 114.519 114.554 -0.042 0.000 2.777 86 T HA -0.046 4.308 4.350 0.006 0.000 0.266 86 T C 1.808 176.595 174.700 0.144 0.000 1.040 86 T CA 1.491 63.686 62.100 0.158 0.000 1.141 86 T CB -0.395 68.504 68.868 0.051 0.000 0.868 86 T HN 0.366 nan 8.240 nan 0.000 0.444 87 L N 0.228 121.479 121.223 0.047 0.000 2.056 87 L HA -0.070 4.274 4.340 0.006 0.000 0.207 87 L C 2.996 179.760 176.870 -0.177 0.000 1.078 87 L CA 1.037 55.886 54.840 0.015 0.000 0.749 87 L CB -0.690 41.413 42.059 0.073 0.000 0.901 87 L HN 0.421 nan 8.230 nan 0.000 0.433 88 C N 0.411 119.464 119.300 -0.412 0.000 2.429 88 C HA -0.134 4.329 4.460 0.006 0.000 0.277 88 C C 2.695 177.565 174.990 -0.200 0.000 1.262 88 C CA 1.044 59.665 59.018 -0.662 0.000 1.733 88 C CB -0.962 26.491 27.740 -0.478 0.000 2.010 88 C HN 0.530 nan 8.230 nan 0.000 0.483 89 N N 0.284 118.970 118.700 -0.023 0.000 2.300 89 N HA 0.047 4.790 4.740 0.006 0.000 0.179 89 N C 1.433 176.995 175.510 0.086 0.000 1.016 89 N CA 1.072 54.175 53.050 0.088 0.000 0.876 89 N CB -0.142 38.394 38.487 0.081 0.000 0.979 89 N HN 0.548 nan 8.380 nan 0.000 0.432 90 L N 0.528 121.801 121.223 0.084 0.000 2.640 90 L HA 0.298 4.641 4.340 0.006 0.000 0.230 90 L C 0.016 176.921 176.870 0.059 0.000 1.123 90 L CA 0.128 55.028 54.840 0.100 0.000 0.900 90 L CB 0.280 42.441 42.059 0.169 0.000 1.146 90 L HN -0.080 nan 8.230 nan 0.000 0.484 91 L N -0.015 121.220 121.223 0.020 0.000 2.362 91 L HA 0.443 4.786 4.340 0.006 0.000 0.275 91 L C -0.382 176.491 176.870 0.005 0.000 0.998 91 L CA -0.361 54.492 54.840 0.023 0.000 0.820 91 L CB 2.434 44.517 42.059 0.040 0.000 1.270 91 L HN 0.011 nan 8.230 nan 0.000 0.415 92 E N 0.876 121.086 120.200 0.016 0.000 2.281 92 E HA 0.253 4.607 4.350 0.006 0.000 0.262 92 E C -1.320 175.302 176.600 0.037 0.000 0.933 92 E CA -1.127 55.282 56.400 0.016 0.000 0.809 92 E CB 1.548 31.246 29.700 -0.004 0.000 1.242 92 E HN 0.431 nan 8.360 nan 0.000 0.418 93 D N 0.527 120.951 120.400 0.040 0.000 2.586 93 D HA 0.071 4.715 4.640 0.006 0.000 0.234 93 D C 1.047 177.369 176.300 0.037 0.000 1.132 93 D CA 1.801 55.829 54.000 0.045 0.000 0.860 93 D CB 0.438 41.261 40.800 0.039 0.000 1.159 93 D HN 0.767 nan 8.370 nan 0.000 0.490 94 G N 2.494 111.318 108.800 0.040 0.000 2.225 94 G HA2 -0.279 3.684 3.960 0.006 0.000 0.254 94 G HA3 -0.279 3.684 3.960 0.006 0.000 0.254 94 G C 0.102 175.024 174.900 0.036 0.000 0.988 94 G CA -0.014 45.107 45.100 0.035 0.000 0.625 94 G HN 0.554 nan 8.290 nan 0.000 0.527 95 D N 0.504 120.927 120.400 0.039 0.000 2.488 95 D HA 0.357 5.001 4.640 0.006 0.000 0.238 95 D C 0.780 177.107 176.300 0.046 0.000 1.138 95 D CA 0.210 54.235 54.000 0.042 0.000 0.873 95 D CB 1.415 42.242 40.800 0.045 0.000 1.183 95 D HN 0.202 nan 8.370 nan 0.000 0.458 96 V N 3.971 123.914 119.914 0.048 0.000 2.432 96 V HA 0.251 4.375 4.120 0.006 0.000 0.271 96 V C 0.427 176.550 176.094 0.048 0.000 1.046 96 V CA -0.462 61.866 62.300 0.046 0.000 0.945 96 V CB 0.321 32.179 31.823 0.058 0.000 0.992 96 V HN 0.257 nan 8.190 nan 0.000 0.471 97 I N 5.562 126.152 120.570 0.034 0.000 2.474 97 I HA 0.527 4.701 4.170 0.006 0.000 0.294 97 I C -0.593 175.524 176.117 -0.001 0.000 1.005 97 I CA -0.795 60.530 61.300 0.041 0.000 1.113 97 I CB 1.654 39.683 38.000 0.049 0.000 1.289 97 I HN 0.372 nan 8.210 nan 0.000 0.436 98 L N 7.077 128.308 121.223 0.013 0.000 2.282 98 L HA 0.599 4.942 4.340 0.006 0.000 0.288 98 L C -0.807 176.089 176.870 0.042 0.000 1.033 98 L CA -0.150 54.671 54.840 -0.033 0.000 0.807 98 L CB 0.956 43.005 42.059 -0.017 0.000 1.209 98 L HN 0.452 nan 8.230 nan 0.000 0.423 99 I N 4.886 125.470 120.570 0.024 0.000 2.304 99 I HA 0.397 4.570 4.170 0.006 0.000 0.291 99 I C 0.910 177.092 176.117 0.107 0.000 1.018 99 I CA 0.054 61.413 61.300 0.098 0.000 1.260 99 I CB 1.380 39.410 38.000 0.050 0.000 1.390 99 I HN 0.771 nan 8.210 nan 0.000 0.475 100 G N 4.517 113.400 108.800 0.139 0.000 2.444 100 G HA2 0.097 4.060 3.960 0.006 0.000 0.303 100 G HA3 0.097 4.060 3.960 0.006 0.000 0.303 100 G C -0.473 174.520 174.900 0.155 0.000 1.032 100 G CA -0.178 44.993 45.100 0.117 0.000 1.137 100 G HN 0.734 nan 8.290 nan 0.000 0.430 101 H N 1.886 120.989 119.070 0.055 0.000 2.640 101 H HA 0.401 4.960 4.556 0.006 0.000 0.297 101 H C 1.008 176.369 175.328 0.055 0.000 1.073 101 H CA -0.166 55.915 56.048 0.055 0.000 1.305 101 H CB 1.020 30.796 29.762 0.024 0.000 1.404 101 H HN 0.363 nan 8.280 nan 0.000 0.459 102 T N 1.539 116.147 114.554 0.090 0.000 3.200 102 T HA 0.521 4.874 4.350 0.006 0.000 0.284 102 T C 0.675 175.433 174.700 0.097 0.000 1.009 102 T CA -0.017 62.159 62.100 0.126 0.000 0.907 102 T CB 0.331 69.248 68.868 0.081 0.000 1.120 102 T HN 0.786 nan 8.240 nan 0.000 0.534 103 G N 0.837 109.605 108.800 -0.053 0.000 2.350 103 G HA2 0.128 4.091 3.960 0.006 0.000 0.282 103 G HA3 0.128 4.091 3.960 0.006 0.000 0.282 103 G C -0.007 174.682 174.900 -0.351 0.000 1.314 103 G CA 0.062 45.118 45.100 -0.073 0.000 0.915 103 G HN 0.215 nan 8.290 nan 0.000 0.499 104 H N -0.600 118.263 119.070 -0.346 0.000 2.362 104 H HA -0.139 4.421 4.556 0.006 0.000 0.294 104 H C 2.229 177.208 175.328 -0.582 0.000 1.113 104 H CA 3.266 59.001 56.048 -0.520 0.000 1.253 104 H CB -0.189 29.114 29.762 -0.765 0.000 1.363 104 H HN 0.510 nan 8.280 nan 0.000 0.494 105 W N 0.025 121.187 121.300 -0.230 0.000 2.468 105 W HA 0.042 4.705 4.660 0.006 0.000 0.262 105 W C 2.753 179.107 176.519 -0.275 0.000 1.241 105 W CA 0.665 57.868 57.345 -0.236 0.000 1.232 105 W CB -0.356 29.080 29.460 -0.040 0.000 1.124 105 W HN 0.327 nan 8.180 nan 0.000 0.597 106 G N 0.271 108.907 108.800 -0.273 0.000 2.408 106 G HA2 -0.226 3.738 3.960 0.006 0.000 0.217 106 G HA3 -0.226 3.738 3.960 0.006 0.000 0.217 106 G C 1.218 176.007 174.900 -0.185 0.000 1.150 106 G CA 1.283 46.221 45.100 -0.269 0.000 0.776 106 G HN 0.138 nan 8.290 nan 0.000 0.542 107 D N 0.377 120.615 120.400 -0.271 0.000 2.117 107 D HA -0.077 4.567 4.640 0.006 0.000 0.198 107 D C 2.508 178.669 176.300 -0.232 0.000 0.982 107 D CA 0.862 54.771 54.000 -0.152 0.000 0.828 107 D CB -0.054 40.666 40.800 -0.134 0.000 0.967 107 D HN 0.218 nan 8.370 nan 0.000 0.464 108 R N 1.270 121.533 120.500 -0.396 0.000 2.075 108 R HA -0.099 4.244 4.340 0.006 0.000 0.232 108 R C 2.342 178.557 176.300 -0.143 0.000 1.126 108 R CA 1.876 57.833 56.100 -0.239 0.000 0.963 108 R CB -0.406 29.774 30.300 -0.199 0.000 0.858 108 R HN 0.144 nan 8.270 nan 0.000 0.435 109 S N 0.036 115.604 115.700 -0.220 0.000 2.368 109 S HA -0.123 4.350 4.470 0.006 0.000 0.225 109 S C 2.225 176.665 174.600 -0.267 0.000 1.030 109 S CA 0.995 58.949 58.200 -0.410 0.000 0.999 109 S CB -0.704 61.891 63.200 -1.008 0.000 0.844 109 S HN 0.420 nan 8.310 nan 0.000 0.459 110 A N 2.389 125.102 122.820 -0.178 0.000 1.908 110 A HA -0.177 4.147 4.320 0.006 0.000 0.218 110 A C 2.006 179.545 177.584 -0.075 0.000 1.181 110 A CA 2.023 54.002 52.037 -0.097 0.000 0.627 110 A CB -1.237 17.734 19.000 -0.049 0.000 0.818 110 A HN 0.614 nan 8.150 nan 0.000 0.445 111 D N -0.359 119.992 120.400 -0.081 0.000 2.087 111 D HA -0.190 4.453 4.640 0.006 0.000 0.192 111 D C 2.003 178.259 176.300 -0.072 0.000 0.993 111 D CA 2.044 56.005 54.000 -0.065 0.000 0.828 111 D CB -0.352 40.412 40.800 -0.060 0.000 0.968 111 D HN 0.456 nan 8.370 nan 0.000 0.448 112 M N 0.116 119.672 119.600 -0.073 0.000 2.080 112 M HA -0.149 4.335 4.480 0.006 0.000 0.260 112 M C 2.429 178.724 176.300 -0.007 0.000 1.068 112 M CA 1.727 56.980 55.300 -0.080 0.000 1.109 112 M CB -0.376 32.225 32.600 0.002 0.000 1.342 112 M HN 0.135 nan 8.290 nan 0.000 0.405 113 A N 0.049 122.891 122.820 0.036 0.000 1.908 113 A HA -0.215 4.108 4.320 0.006 0.000 0.218 113 A C 2.249 179.876 177.584 0.071 0.000 1.181 113 A CA 2.517 54.610 52.037 0.094 0.000 0.627 113 A CB -1.322 17.687 19.000 0.016 0.000 0.818 113 A HN 0.581 nan 8.150 nan 0.000 0.445 114 T N -1.461 113.098 114.554 0.008 0.000 2.821 114 T HA -0.161 4.192 4.350 0.006 0.000 0.267 114 T C 1.986 176.680 174.700 -0.009 0.000 1.046 114 T CA 1.473 63.575 62.100 0.004 0.000 1.139 114 T CB -0.379 68.483 68.868 -0.010 0.000 0.871 114 T HN 0.538 nan 8.240 nan 0.000 0.454 115 R N -0.678 119.778 120.500 -0.073 0.000 2.105 115 R HA -0.079 4.264 4.340 0.006 0.000 0.239 115 R C 1.938 178.165 176.300 -0.121 0.000 1.135 115 R CA 1.742 57.753 56.100 -0.149 0.000 0.967 115 R CB -0.451 29.675 30.300 -0.290 0.000 0.861 115 R HN 0.478 nan 8.270 nan 0.000 0.442 116 Y N -0.532 119.792 120.300 0.040 0.000 2.529 116 Y HA 0.137 4.691 4.550 0.006 0.000 0.290 116 Y C 1.580 177.504 175.900 0.040 0.000 1.177 116 Y CA 0.691 58.823 58.100 0.052 0.000 1.305 116 Y CB 0.230 38.727 38.460 0.061 0.000 1.047 116 Y HN 0.320 nan 8.280 nan 0.000 0.522 117 G N -0.712 108.177 108.800 0.149 0.000 2.141 117 G HA2 -0.159 3.804 3.960 0.006 0.000 0.231 117 G HA3 -0.159 3.804 3.960 0.006 0.000 0.231 117 G C 0.462 175.411 174.900 0.081 0.000 0.984 117 G CA -0.077 45.080 45.100 0.096 0.000 0.660 117 G HN 0.620 nan 8.290 nan 0.000 0.525 118 A N -0.248 122.626 122.820 0.090 0.000 2.313 118 A HA 0.568 4.891 4.320 0.006 0.000 0.261 118 A C 0.323 177.933 177.584 0.043 0.000 1.090 118 A CA 0.504 52.581 52.037 0.067 0.000 0.807 118 A CB 0.493 19.537 19.000 0.073 0.000 1.055 118 A HN 0.497 nan 8.150 nan 0.000 0.492 119 D N 1.021 121.443 120.400 0.036 0.000 2.456 119 D HA 0.383 5.026 4.640 0.006 0.000 0.219 119 D C -0.807 175.501 176.300 0.013 0.000 1.126 119 D CA -0.060 53.956 54.000 0.027 0.000 0.890 119 D CB 0.384 41.203 40.800 0.033 0.000 1.025 119 D HN 0.106 nan 8.370 nan 0.000 0.511 120 V N 5.580 125.494 119.914 -0.000 0.000 2.432 120 V HA 0.463 4.586 4.120 0.006 0.000 0.275 120 V C 0.528 176.585 176.094 -0.061 0.000 1.043 120 V CA -0.649 61.636 62.300 -0.025 0.000 0.925 120 V CB 1.059 32.870 31.823 -0.021 0.000 0.985 120 V HN 0.367 nan 8.190 nan 0.000 0.466 121 R N 3.268 123.690 120.500 -0.129 0.000 2.711 121 R HA 0.767 5.111 4.340 0.006 0.000 0.284 121 R C -1.050 175.109 176.300 -0.235 0.000 0.968 121 R CA -0.809 55.121 56.100 -0.283 0.000 0.924 121 R CB 2.278 32.158 30.300 -0.699 0.000 1.162 121 R HN 0.479 nan 8.270 nan 0.000 0.465 122 V N 1.739 121.535 119.914 -0.198 0.000 2.588 122 V HA 0.501 4.625 4.120 0.006 0.000 0.304 122 V C -1.116 174.950 176.094 -0.047 0.000 1.042 122 V CA -0.822 61.430 62.300 -0.080 0.000 0.877 122 V CB 2.147 33.957 31.823 -0.022 0.000 0.996 122 V HN 0.489 nan 8.190 nan 0.000 0.425 123 V N 6.949 126.866 119.914 0.005 0.000 2.448 123 V HA 0.647 4.770 4.120 0.006 0.000 0.295 123 V C -0.315 175.813 176.094 0.056 0.000 1.025 123 V CA -0.595 61.729 62.300 0.041 0.000 0.859 123 V CB 1.735 33.595 31.823 0.062 0.000 0.988 123 V HN 1.028 nan 8.190 nan 0.000 0.431 124 K N 4.266 124.679 120.400 0.021 0.000 2.185 124 K HA 0.535 4.858 4.320 0.006 0.000 0.269 124 K C 0.135 176.755 176.600 0.033 0.000 0.987 124 K CA -0.149 56.142 56.287 0.006 0.000 0.865 124 K CB 1.616 34.045 32.500 -0.118 0.000 1.090 124 K HN 0.780 nan 8.250 nan 0.000 0.450 125 S N 2.701 118.448 115.700 0.078 0.000 2.566 125 S HA 0.032 4.505 4.470 0.006 0.000 0.280 125 S C -0.352 174.268 174.600 0.033 0.000 1.343 125 S CA -0.131 58.106 58.200 0.062 0.000 1.036 125 S CB 0.320 63.578 63.200 0.097 0.000 0.866 125 S HN 0.460 nan 8.310 nan 0.000 0.526 126 K N 1.413 121.821 120.400 0.014 0.000 2.380 126 K HA 0.116 4.439 4.320 0.006 0.000 0.267 126 K C -0.114 176.486 176.600 -0.000 0.000 0.990 126 K CA -0.349 55.936 56.287 -0.003 0.000 0.946 126 K CB 0.421 32.911 32.500 -0.017 0.000 0.937 126 K HN 0.456 nan 8.250 nan 0.000 0.491 127 V N 2.519 122.422 119.914 -0.019 0.000 2.617 127 V HA 0.053 4.177 4.120 0.006 0.000 0.304 127 V C 1.153 177.181 176.094 -0.111 0.000 1.040 127 V CA 1.708 63.986 62.300 -0.036 0.000 1.149 127 V CB -0.203 31.586 31.823 -0.058 0.000 0.914 127 V HN 1.037 nan 8.190 nan 0.000 0.487 128 G N 4.177 112.921 108.800 -0.093 0.000 2.187 128 G HA2 -0.268 3.696 3.960 0.006 0.000 0.261 128 G HA3 -0.268 3.696 3.960 0.006 0.000 0.261 128 G C 0.132 175.007 174.900 -0.042 0.000 1.000 128 G CA 0.889 45.908 45.100 -0.135 0.000 0.718 128 G HN 0.878 nan 8.290 nan 0.000 0.519 129 Q N -0.444 119.353 119.800 -0.006 0.000 2.416 129 Q HA 0.646 4.990 4.340 0.006 0.000 0.279 129 Q C 0.454 176.466 176.000 0.021 0.000 1.101 129 Q CA -0.246 55.555 55.803 -0.004 0.000 0.830 129 Q CB 1.822 30.548 28.738 -0.019 0.000 1.402 129 Q HN 0.506 nan 8.270 nan 0.000 0.445 130 S N 0.118 115.822 115.700 0.007 0.000 2.645 130 S HA 0.451 4.925 4.470 0.006 0.000 0.266 130 S C 0.022 174.624 174.600 0.002 0.000 1.258 130 S CA -0.756 57.447 58.200 0.006 0.000 0.990 130 S CB 0.369 63.559 63.200 -0.016 0.000 0.967 130 S HN 0.459 nan 8.310 nan 0.000 0.556 131 L N 2.545 123.770 121.223 0.002 0.000 2.416 131 L HA 0.276 4.620 4.340 0.006 0.000 0.272 131 L C 1.061 177.918 176.870 -0.023 0.000 1.161 131 L CA -0.394 54.445 54.840 -0.002 0.000 0.845 131 L CB 0.863 42.926 42.059 0.007 0.000 1.119 131 L HN 0.955 nan 8.230 nan 0.000 0.464 132 S N 2.873 118.560 115.700 -0.021 0.000 2.614 132 S HA 0.203 4.677 4.470 0.006 0.000 0.265 132 S C 1.094 175.673 174.600 -0.034 0.000 1.303 132 S CA -0.778 57.403 58.200 -0.032 0.000 1.000 132 S CB 1.059 64.243 63.200 -0.026 0.000 0.935 132 S HN 0.677 nan 8.310 nan 0.000 0.551 133 L N 0.312 121.508 121.223 -0.044 0.000 2.046 133 L HA -0.128 4.216 4.340 0.006 0.000 0.208 133 L C 1.793 178.649 176.870 -0.023 0.000 1.077 133 L CA 1.881 56.696 54.840 -0.042 0.000 0.747 133 L CB -0.764 41.264 42.059 -0.053 0.000 0.896 133 L HN 0.742 nan 8.230 nan 0.000 0.432 134 D N -0.021 120.367 120.400 -0.019 0.000 2.123 134 D HA -0.223 4.420 4.640 0.006 0.000 0.196 134 D C 2.052 178.348 176.300 -0.006 0.000 0.992 134 D CA 1.274 55.267 54.000 -0.011 0.000 0.833 134 D CB -0.045 40.748 40.800 -0.012 0.000 0.954 134 D HN 0.425 nan 8.370 nan 0.000 0.455 135 E N -0.029 120.168 120.200 -0.006 0.000 2.077 135 E HA -0.118 4.236 4.350 0.006 0.000 0.193 135 E C 2.336 178.942 176.600 0.011 0.000 0.989 135 E CA 0.488 56.890 56.400 0.003 0.000 0.800 135 E CB -0.029 29.673 29.700 0.004 0.000 0.746 135 E HN 0.311 nan 8.360 nan 0.000 0.452 136 I N 0.642 121.215 120.570 0.005 0.000 2.142 136 I HA -0.277 3.897 4.170 0.006 0.000 0.240 136 I C 2.726 178.853 176.117 0.016 0.000 1.078 136 I CA 1.064 62.371 61.300 0.012 0.000 1.343 136 I CB -0.235 37.761 38.000 -0.006 0.000 1.046 136 I HN 0.013 nan 8.210 nan 0.000 0.405 137 R N 1.012 121.519 120.500 0.012 0.000 2.103 137 R HA -0.226 4.117 4.340 0.006 0.000 0.242 137 R C 1.875 178.169 176.300 -0.009 0.000 1.142 137 R CA 2.210 58.320 56.100 0.017 0.000 0.960 137 R CB -0.235 30.081 30.300 0.027 0.000 0.858 137 R HN 0.316 nan 8.270 nan 0.000 0.439 138 D N 0.081 120.477 120.400 -0.006 0.000 2.117 138 D HA -0.134 4.510 4.640 0.006 0.000 0.197 138 D C 1.725 178.014 176.300 -0.018 0.000 0.987 138 D CA 1.582 55.572 54.000 -0.018 0.000 0.829 138 D CB -0.289 40.504 40.800 -0.012 0.000 0.961 138 D HN 0.427 nan 8.370 nan 0.000 0.460 139 A N 0.670 123.507 122.820 0.027 0.000 1.898 139 A HA -0.081 4.242 4.320 0.006 0.000 0.216 139 A C 2.397 180.053 177.584 0.121 0.000 1.181 139 A CA 0.704 52.808 52.037 0.112 0.000 0.620 139 A CB -0.765 18.325 19.000 0.149 0.000 0.819 139 A HN 0.184 nan 8.150 nan 0.000 0.442 140 L N -1.205 120.042 121.223 0.040 0.000 2.043 140 L HA -0.224 4.120 4.340 0.006 0.000 0.212 140 L C 2.573 179.376 176.870 -0.111 0.000 1.075 140 L CA 1.240 56.071 54.840 -0.017 0.000 0.752 140 L CB -0.508 41.520 42.059 -0.052 0.000 0.891 140 L HN 0.380 nan 8.230 nan 0.000 0.432 141 L N -0.654 120.479 121.223 -0.150 0.000 2.056 141 L HA -0.198 4.146 4.340 0.006 0.000 0.207 141 L C 2.320 179.105 176.870 -0.141 0.000 1.078 141 L CA 1.468 56.201 54.840 -0.178 0.000 0.749 141 L CB -0.320 41.656 42.059 -0.137 0.000 0.901 141 L HN 0.088 nan 8.230 nan 0.000 0.433 142 I N -0.923 119.548 120.570 -0.164 0.000 2.202 142 I HA -0.272 3.902 4.170 0.006 0.000 0.242 142 I C 2.308 178.231 176.117 -0.324 0.000 1.091 142 I CA 1.692 62.817 61.300 -0.292 0.000 1.368 142 I CB -1.416 36.303 38.000 -0.468 0.000 1.058 142 I HN 0.372 nan 8.210 nan 0.000 0.410 143 H N 0.351 119.402 119.070 -0.032 0.000 2.582 143 H HA 0.143 4.703 4.556 0.006 0.000 0.269 143 H C 0.190 175.510 175.328 -0.014 0.000 0.962 143 H CA -0.125 55.914 56.048 -0.016 0.000 1.230 143 H CB 0.136 29.896 29.762 -0.003 0.000 1.445 143 H HN 0.082 nan 8.280 nan 0.000 0.528 144 K N 1.075 121.512 120.400 0.063 0.000 3.451 144 K HA -0.130 4.194 4.320 0.006 0.000 0.273 144 K C -2.679 173.962 176.600 0.068 0.000 0.944 144 K CA 0.181 56.488 56.287 0.032 0.000 0.734 144 K CB -1.040 31.467 32.500 0.011 0.000 1.437 144 K HN 0.418 nan 8.250 nan 0.000 0.454 145 P HA 0.048 nan 4.420 nan 0.000 0.276 145 P C 0.431 177.779 177.300 0.081 0.000 1.252 145 P CA -0.341 62.807 63.100 0.079 0.000 0.802 145 P CB 1.490 33.234 31.700 0.073 0.000 1.035 146 S N -0.072 115.675 115.700 0.078 0.000 2.503 146 S HA 0.139 4.613 4.470 0.006 0.000 0.217 146 S C 0.746 175.403 174.600 0.096 0.000 0.999 146 S CA 0.081 58.332 58.200 0.084 0.000 0.914 146 S CB -0.341 62.901 63.200 0.070 0.000 0.782 146 S HN 0.469 nan 8.310 nan 0.000 0.520 147 V N 0.846 120.817 119.914 0.095 0.000 2.841 147 V HA 0.786 4.910 4.120 0.006 0.000 0.310 147 V C -1.614 174.543 176.094 0.106 0.000 1.090 147 V CA -1.191 61.175 62.300 0.109 0.000 0.930 147 V CB 1.921 33.821 31.823 0.130 0.000 1.014 147 V HN 0.352 nan 8.190 nan 0.000 0.425 148 L N 6.276 127.559 121.223 0.100 0.000 2.322 148 L HA 0.744 5.087 4.340 0.006 0.000 0.281 148 L C -1.348 175.595 176.870 0.122 0.000 1.014 148 L CA -0.322 54.574 54.840 0.093 0.000 0.815 148 L CB 1.534 43.619 42.059 0.044 0.000 1.247 148 L HN 0.763 nan 8.230 nan 0.000 0.421 149 F N 5.825 125.777 119.950 0.004 0.000 2.449 149 F HA 0.703 5.234 4.527 0.006 0.000 0.342 149 F C -1.411 174.380 175.800 -0.016 0.000 1.127 149 F CA -0.546 57.454 58.000 0.000 0.000 0.975 149 F CB 1.100 40.112 39.000 0.020 0.000 1.146 149 F HN 0.372 nan 8.300 nan 0.000 0.444 150 L N 4.278 125.280 121.223 -0.369 0.000 2.341 150 L HA 0.588 4.931 4.340 0.006 0.000 0.267 150 L C -0.473 176.171 176.870 -0.376 0.000 1.009 150 L CA -0.903 53.812 54.840 -0.208 0.000 0.819 150 L CB 2.560 44.515 42.059 -0.173 0.000 1.323 150 L HN 0.434 nan 8.230 nan 0.000 0.425 151 T N 0.396 114.871 114.554 -0.131 0.000 2.788 151 T HA 0.130 4.484 4.350 0.006 0.000 0.296 151 T C 0.583 175.192 174.700 -0.151 0.000 1.009 151 T CA -0.256 61.757 62.100 -0.145 0.000 0.949 151 T CB 1.664 70.566 68.868 0.056 0.000 0.946 151 T HN 0.627 nan 8.240 nan 0.000 0.453 152 Q N 3.226 122.888 119.800 -0.229 0.000 2.020 152 Q HA -0.019 4.324 4.340 0.006 0.000 0.202 152 Q C 0.937 176.868 176.000 -0.116 0.000 0.982 152 Q CA 1.194 56.895 55.803 -0.169 0.000 0.838 152 Q CB -0.022 28.602 28.738 -0.190 0.000 0.899 152 Q HN 0.740 nan 8.270 nan 0.000 0.423 153 G N 1.334 110.052 108.800 -0.137 0.000 2.588 153 G HA2 0.153 4.117 3.960 0.006 0.000 0.312 153 G HA3 0.153 4.117 3.960 0.006 0.000 0.312 153 G C -1.668 173.208 174.900 -0.040 0.000 1.257 153 G CA -0.526 44.528 45.100 -0.077 0.000 0.994 153 G HN 0.176 nan 8.290 nan 0.000 0.498 154 D N 2.546 122.979 120.400 0.056 0.000 2.365 154 D HA 0.091 4.735 4.640 0.006 0.000 0.237 154 D C 1.656 178.082 176.300 0.211 0.000 1.190 154 D CA -0.216 53.910 54.000 0.208 0.000 0.867 154 D CB 1.248 42.179 40.800 0.220 0.000 1.050 154 D HN 0.313 nan 8.370 nan 0.000 0.491 155 S N 1.727 117.602 115.700 0.292 0.000 2.515 155 S HA -0.165 4.309 4.470 0.006 0.000 0.231 155 S C 1.848 176.555 174.600 0.178 0.000 0.987 155 S CA 0.906 59.240 58.200 0.223 0.000 0.936 155 S CB -0.120 63.225 63.200 0.242 0.000 0.766 155 S HN 0.432 nan 8.310 nan 0.000 0.528 156 S N 2.154 117.963 115.700 0.183 0.000 2.395 156 S HA -0.082 4.392 4.470 0.006 0.000 0.225 156 S C 1.896 176.442 174.600 -0.091 0.000 1.027 156 S CA 1.099 59.286 58.200 -0.023 0.000 0.965 156 S CB -1.132 61.999 63.200 -0.116 0.000 0.812 156 S HN 0.743 nan 8.310 nan 0.000 0.482 157 T N -3.218 111.333 114.554 -0.005 0.000 3.001 157 T HA 0.499 4.852 4.350 0.006 0.000 0.251 157 T C 1.452 176.201 174.700 0.083 0.000 1.040 157 T CA 0.488 62.587 62.100 -0.001 0.000 0.985 157 T CB -0.120 68.847 68.868 0.165 0.000 1.011 157 T HN 1.264 nan 8.240 nan 0.000 0.509 158 G N 1.110 109.954 108.800 0.073 0.000 2.246 158 G HA2 -0.170 3.794 3.960 0.006 0.000 0.273 158 G HA3 -0.170 3.794 3.960 0.006 0.000 0.273 158 G C -0.129 174.829 174.900 0.098 0.000 1.055 158 G CA 0.056 45.207 45.100 0.087 0.000 0.851 158 G HN 0.718 nan 8.290 nan 0.000 0.500 159 V N 0.626 120.596 119.914 0.093 0.000 2.417 159 V HA 0.644 4.767 4.120 0.006 0.000 0.291 159 V C 0.306 176.425 176.094 0.042 0.000 1.024 159 V CA -1.011 61.334 62.300 0.074 0.000 0.861 159 V CB 1.739 33.614 31.823 0.088 0.000 0.985 159 V HN 0.444 nan 8.190 nan 0.000 0.436 160 L N 4.877 126.115 121.223 0.025 0.000 2.265 160 L HA 0.533 4.876 4.340 0.006 0.000 0.288 160 L C -0.060 176.798 176.870 -0.020 0.000 1.058 160 L CA -0.032 54.807 54.840 -0.001 0.000 0.809 160 L CB 1.317 43.379 42.059 0.006 0.000 1.179 160 L HN 0.772 nan 8.230 nan 0.000 0.429 161 Q N 3.625 123.401 119.800 -0.041 0.000 2.296 161 Q HA 0.532 4.876 4.340 0.006 0.000 0.257 161 Q C 0.051 175.987 176.000 -0.106 0.000 0.942 161 Q CA -0.052 55.714 55.803 -0.062 0.000 0.939 161 Q CB 1.315 30.015 28.738 -0.064 0.000 1.198 161 Q HN 0.839 nan 8.270 nan 0.000 0.429 162 G N 3.724 112.450 108.800 -0.123 0.000 2.398 162 G HA2 0.304 4.267 3.960 0.006 0.000 0.246 162 G HA3 0.304 4.267 3.960 0.006 0.000 0.246 162 G C -0.043 174.693 174.900 -0.273 0.000 1.289 162 G CA -0.321 44.658 45.100 -0.201 0.000 0.869 162 G HN 0.794 nan 8.290 nan 0.000 0.543 163 L N 1.034 121.975 121.223 -0.470 0.000 2.920 163 L HA 0.217 4.560 4.340 0.006 0.000 0.257 163 L C 0.867 177.346 176.870 -0.652 0.000 1.150 163 L CA -0.044 54.497 54.840 -0.498 0.000 0.959 163 L CB 0.213 42.033 42.059 -0.398 0.000 1.321 163 L HN 0.497 nan 8.230 nan 0.000 0.555 164 E N 1.236 120.962 120.200 -0.788 0.000 2.417 164 E HA 0.190 4.544 4.350 0.006 0.000 0.261 164 E C 1.041 177.435 176.600 -0.344 0.000 1.000 164 E CA 0.755 56.745 56.400 -0.684 0.000 0.919 164 E CB 0.619 29.996 29.700 -0.538 0.000 0.955 164 E HN 0.340 nan 8.360 nan 0.000 0.455 165 G N 2.191 110.846 108.800 -0.243 0.000 2.199 165 G HA2 -0.371 3.593 3.960 0.006 0.000 0.254 165 G HA3 -0.371 3.593 3.960 0.006 0.000 0.254 165 G C 0.908 175.729 174.900 -0.131 0.000 0.982 165 G CA 0.451 45.467 45.100 -0.140 0.000 0.632 165 G HN 0.567 nan 8.290 nan 0.000 0.529 166 V N 0.982 120.798 119.914 -0.163 0.000 2.407 166 V HA 0.328 4.452 4.120 0.006 0.000 0.245 166 V C 2.604 178.600 176.094 -0.162 0.000 1.041 166 V CA 2.517 64.735 62.300 -0.136 0.000 1.040 166 V CB -0.790 30.956 31.823 -0.128 0.000 0.671 166 V HN 1.033 nan 8.190 nan 0.000 0.455 167 G N -0.077 108.611 108.800 -0.187 0.000 2.469 167 G HA2 -0.259 3.704 3.960 0.006 0.000 0.219 167 G HA3 -0.259 3.704 3.960 0.006 0.000 0.219 167 G C 1.811 176.400 174.900 -0.518 0.000 1.150 167 G CA 1.393 46.282 45.100 -0.352 0.000 0.763 167 G HN 0.927 nan 8.290 nan 0.000 0.561 168 A N 0.415 123.108 122.820 -0.212 0.000 1.883 168 A HA -0.004 4.320 4.320 0.006 0.000 0.217 168 A C 2.386 179.908 177.584 -0.103 0.000 1.186 168 A CA 1.839 53.820 52.037 -0.093 0.000 0.624 168 A CB -0.532 18.450 19.000 -0.030 0.000 0.822 168 A HN 0.473 nan 8.150 nan 0.000 0.444 169 L N -0.139 121.022 121.223 -0.104 0.000 2.017 169 L HA -0.178 4.166 4.340 0.006 0.000 0.208 169 L C 2.533 179.387 176.870 -0.026 0.000 1.073 169 L CA 2.165 56.969 54.840 -0.059 0.000 0.745 169 L CB -0.983 41.072 42.059 -0.008 0.000 0.894 169 L HN 0.489 nan 8.230 nan 0.000 0.432 170 C N -0.451 118.808 119.300 -0.068 0.000 2.398 170 C HA -0.208 4.256 4.460 0.006 0.000 0.276 170 C C 2.650 177.677 174.990 0.061 0.000 1.222 170 C CA 0.936 59.946 59.018 -0.014 0.000 1.746 170 C CB -1.478 26.191 27.740 -0.119 0.000 2.039 170 C HN 0.636 nan 8.230 nan 0.000 0.470 171 H N 0.375 119.456 119.070 0.019 0.000 2.456 171 H HA -0.095 4.465 4.556 0.006 0.000 0.296 171 H C 2.183 177.488 175.328 -0.038 0.000 1.079 171 H CA 1.212 57.265 56.048 0.008 0.000 1.322 171 H CB -0.692 29.077 29.762 0.011 0.000 1.388 171 H HN 0.653 nan 8.280 nan 0.000 0.538 172 Q N -0.247 119.541 119.800 -0.020 0.000 2.364 172 Q HA -0.079 4.265 4.340 0.006 0.000 0.207 172 Q C 0.557 176.374 176.000 -0.304 0.000 0.970 172 Q CA 0.921 56.599 55.803 -0.210 0.000 0.888 172 Q CB 0.120 28.639 28.738 -0.365 0.000 0.951 172 Q HN 0.680 nan 8.270 nan 0.000 0.469 173 H N -1.004 118.105 119.070 0.065 0.000 2.510 173 H HA 0.237 4.797 4.556 0.006 0.000 0.266 173 H C -0.725 174.643 175.328 0.067 0.000 1.146 173 H CA -0.505 55.575 56.048 0.054 0.000 0.993 173 H CB 0.237 30.024 29.762 0.041 0.000 1.727 173 H HN 0.230 nan 8.280 nan 0.000 0.590 174 N N 0.217 119.010 118.700 0.156 0.000 2.727 174 N HA -0.214 4.530 4.740 0.006 0.000 0.249 174 N C -1.027 174.568 175.510 0.142 0.000 1.048 174 N CA 0.523 53.651 53.050 0.129 0.000 0.714 174 N CB -1.278 37.268 38.487 0.098 0.000 0.959 174 N HN 0.341 nan 8.380 nan 0.000 0.544 175 C N 0.708 120.116 119.300 0.180 0.000 2.498 175 C HA 0.646 5.110 4.460 0.006 0.000 0.316 175 C C -0.022 175.091 174.990 0.205 0.000 1.209 175 C CA -0.925 58.190 59.018 0.161 0.000 1.518 175 C CB 0.585 28.408 27.740 0.138 0.000 2.147 175 C HN 0.340 nan 8.230 nan 0.000 0.483 176 L N 4.652 125.977 121.223 0.170 0.000 2.375 176 L HA 0.532 4.876 4.340 0.006 0.000 0.271 176 L C -0.309 176.631 176.870 0.117 0.000 1.107 176 L CA -0.589 54.364 54.840 0.188 0.000 0.806 176 L CB 1.231 43.385 42.059 0.159 0.000 1.146 176 L HN 0.512 nan 8.230 nan 0.000 0.447 177 L N 4.242 125.518 121.223 0.088 0.000 2.305 177 L HA 0.549 4.893 4.340 0.006 0.000 0.284 177 L C -0.594 176.248 176.870 -0.047 0.000 1.013 177 L CA 0.049 54.883 54.840 -0.010 0.000 0.819 177 L CB 1.122 43.133 42.059 -0.079 0.000 1.227 177 L HN 0.331 nan 8.230 nan 0.000 0.417 178 I N 5.643 126.151 120.570 -0.105 0.000 2.377 178 I HA 0.525 4.698 4.170 0.006 0.000 0.293 178 I C -0.793 175.004 176.117 -0.534 0.000 0.987 178 I CA -0.871 60.294 61.300 -0.225 0.000 1.185 178 I CB 1.871 39.835 38.000 -0.061 0.000 1.341 178 I HN 0.267 nan 8.210 nan 0.000 0.455 179 V N 4.599 124.183 119.914 -0.550 0.000 2.531 179 V HA 0.240 4.364 4.120 0.006 0.000 0.301 179 V C -0.470 175.127 176.094 -0.828 0.000 1.034 179 V CA -0.687 61.218 62.300 -0.658 0.000 0.865 179 V CB 2.055 33.616 31.823 -0.437 0.000 0.995 179 V HN 0.672 nan 8.190 nan 0.000 0.424 180 D N 3.469 123.320 120.400 -0.915 0.000 2.295 180 D HA 0.197 4.841 4.640 0.006 0.000 0.248 180 D C 0.752 176.580 176.300 -0.787 0.000 1.154 180 D CA 0.065 53.399 54.000 -1.109 0.000 0.857 180 D CB 1.942 42.365 40.800 -0.630 0.000 1.117 180 D HN 0.733 nan 8.370 nan 0.000 0.468 181 T N 0.430 114.494 114.554 -0.816 0.000 3.252 181 T HA 0.119 4.472 4.350 0.006 0.000 0.286 181 T C 1.663 176.113 174.700 -0.417 0.000 1.013 181 T CA -0.282 61.499 62.100 -0.532 0.000 0.914 181 T CB -0.022 68.535 68.868 -0.519 0.000 1.131 181 T HN 0.133 nan 8.240 nan 0.000 0.529 182 V N 1.612 121.255 119.914 -0.452 0.000 2.282 182 V HA -0.147 3.976 4.120 0.006 0.000 0.249 182 V C 3.050 179.004 176.094 -0.233 0.000 1.057 182 V CA 2.437 64.558 62.300 -0.299 0.000 1.032 182 V CB -1.074 30.556 31.823 -0.321 0.000 0.645 182 V HN 0.761 nan 8.190 nan 0.000 0.447 183 A N -0.346 122.323 122.820 -0.252 0.000 2.132 183 A HA -0.001 4.323 4.320 0.006 0.000 0.213 183 A C 2.333 179.826 177.584 -0.153 0.000 1.154 183 A CA 1.256 53.194 52.037 -0.165 0.000 0.753 183 A CB -0.204 18.720 19.000 -0.127 0.000 0.826 183 A HN 0.647 nan 8.150 nan 0.000 0.469 184 S N -1.017 114.570 115.700 -0.189 0.000 2.475 184 S HA 0.229 4.703 4.470 0.006 0.000 0.224 184 S C 0.526 175.006 174.600 -0.199 0.000 1.042 184 S CA -0.253 57.845 58.200 -0.170 0.000 0.935 184 S CB -0.644 62.459 63.200 -0.161 0.000 0.801 184 S HN 0.282 nan 8.310 nan 0.000 0.509 185 L N 3.079 124.169 121.223 -0.222 0.000 2.540 185 L HA 0.471 4.815 4.340 0.006 0.000 0.276 185 L C 1.336 178.073 176.870 -0.222 0.000 1.212 185 L CA 1.714 56.422 54.840 -0.219 0.000 0.893 185 L CB 0.047 41.995 42.059 -0.186 0.000 1.138 185 L HN 0.591 nan 8.230 nan 0.000 0.491 186 G N 2.768 111.427 108.800 -0.234 0.000 2.225 186 G HA2 -0.272 3.692 3.960 0.006 0.000 0.254 186 G HA3 -0.272 3.692 3.960 0.006 0.000 0.254 186 G C 0.778 175.447 174.900 -0.385 0.000 0.988 186 G CA 0.344 45.285 45.100 -0.264 0.000 0.625 186 G HN 1.263 nan 8.290 nan 0.000 0.527 187 G N -0.572 108.021 108.800 -0.346 0.000 3.192 187 G HA2 0.754 4.718 3.960 0.006 0.000 0.239 187 G HA3 0.754 4.718 3.960 0.006 0.000 0.239 187 G C 0.258 175.100 174.900 -0.098 0.000 1.084 187 G CA 1.594 46.531 45.100 -0.272 0.000 0.784 187 G HN 1.820 nan 8.290 nan 0.000 0.540 188 A N -0.171 122.586 122.820 -0.105 0.000 2.604 188 A HA 0.742 5.066 4.320 0.006 0.000 0.295 188 A C -3.179 174.365 177.584 -0.067 0.000 1.067 188 A CA -1.107 50.905 52.037 -0.042 0.000 0.683 188 A CB 1.008 19.994 19.000 -0.023 0.000 1.281 188 A HN -0.039 nan 8.150 nan 0.000 0.407 189 P HA 0.395 nan 4.420 nan 0.000 0.265 189 P C -0.667 176.564 177.300 -0.114 0.000 1.193 189 P CA 0.326 63.406 63.100 -0.034 0.000 0.765 189 P CB 0.337 32.201 31.700 0.273 0.000 0.823 190 M N 4.561 123.764 119.600 -0.663 0.000 2.277 190 M HA 0.512 4.996 4.480 0.006 0.000 0.282 190 M C -2.266 173.203 176.300 -1.385 0.000 1.074 190 M CA -0.637 54.168 55.300 -0.825 0.000 0.954 190 M CB 0.898 33.203 32.600 -0.492 0.000 1.672 190 M HN 0.059 nan 8.290 nan 0.000 0.471 191 F N 5.582 124.712 119.950 -1.365 0.000 2.810 191 F HA 0.386 4.916 4.527 0.006 0.000 0.373 191 F C 0.978 176.348 175.800 -0.717 0.000 1.174 191 F CA -0.506 56.904 58.000 -0.984 0.000 1.141 191 F CB 1.496 39.822 39.000 -1.122 0.000 1.420 191 F HN 0.762 nan 8.300 nan 0.000 0.518 192 M N 0.898 120.316 119.600 -0.303 0.000 2.086 192 M HA -0.188 4.295 4.480 0.006 0.000 0.261 192 M C 1.186 177.458 176.300 -0.046 0.000 1.067 192 M CA 2.154 57.353 55.300 -0.169 0.000 1.116 192 M CB 0.079 32.579 32.600 -0.167 0.000 1.348 192 M HN 0.458 nan 8.290 nan 0.000 0.407 193 D N -0.440 119.941 120.400 -0.031 0.000 2.103 193 D HA -0.138 4.505 4.640 0.006 0.000 0.199 193 D C 2.019 178.343 176.300 0.040 0.000 0.978 193 D CA 1.006 55.019 54.000 0.022 0.000 0.829 193 D CB -0.500 40.313 40.800 0.021 0.000 0.981 193 D HN 0.358 nan 8.370 nan 0.000 0.464 194 R N -0.077 120.415 120.500 -0.015 0.000 2.096 194 R HA -0.126 4.217 4.340 0.006 0.000 0.235 194 R C 1.004 177.423 176.300 0.199 0.000 1.127 194 R CA 0.975 57.078 56.100 0.005 0.000 0.968 194 R CB -0.090 30.113 30.300 -0.161 0.000 0.861 194 R HN 0.235 nan 8.270 nan 0.000 0.440 195 W N 1.120 122.436 121.300 0.026 0.000 3.353 195 W HA 0.190 4.853 4.660 0.006 0.000 0.304 195 W C -0.187 176.320 176.519 -0.019 0.000 1.273 195 W CA -0.287 57.053 57.345 -0.007 0.000 1.773 195 W CB -0.402 29.049 29.460 -0.014 0.000 1.095 195 W HN 0.190 nan 8.180 nan 0.000 0.676 196 E N -0.206 120.120 120.200 0.210 0.000 2.389 196 E HA -0.243 4.110 4.350 0.006 0.000 0.243 196 E C -0.142 176.560 176.600 0.169 0.000 1.154 196 E CA 0.233 56.758 56.400 0.208 0.000 0.723 196 E CB -1.892 27.937 29.700 0.215 0.000 1.261 196 E HN 0.223 nan 8.360 nan 0.000 0.390 197 I N 0.865 121.504 120.570 0.114 0.000 2.395 197 I HA 0.038 4.212 4.170 0.006 0.000 0.289 197 I C 1.434 177.584 176.117 0.055 0.000 1.023 197 I CA -0.066 61.256 61.300 0.036 0.000 1.350 197 I CB 0.774 38.750 38.000 -0.041 0.000 1.409 197 I HN 0.047 nan 8.210 nan 0.000 0.507 198 D N 4.894 125.332 120.400 0.064 0.000 2.338 198 D HA 0.194 4.838 4.640 0.006 0.000 0.208 198 D C 0.348 176.666 176.300 0.029 0.000 0.997 198 D CA 0.546 54.607 54.000 0.101 0.000 0.880 198 D CB 0.776 41.679 40.800 0.172 0.000 0.980 198 D HN 0.556 nan 8.370 nan 0.000 0.509 199 A N 0.582 123.348 122.820 -0.089 0.000 2.488 199 A HA 0.701 5.024 4.320 0.006 0.000 0.298 199 A C -1.150 176.230 177.584 -0.341 0.000 1.044 199 A CA -0.511 51.356 52.037 -0.284 0.000 0.693 199 A CB 2.251 21.123 19.000 -0.213 0.000 1.272 199 A HN 0.063 nan 8.150 nan 0.000 0.402 200 M N 1.973 121.310 119.600 -0.438 0.000 2.465 200 M HA 0.693 5.176 4.480 0.006 0.000 0.284 200 M C -2.121 173.954 176.300 -0.374 0.000 1.212 200 M CA -0.575 54.419 55.300 -0.510 0.000 0.910 200 M CB 2.273 34.442 32.600 -0.718 0.000 1.725 200 M HN 1.009 nan 8.290 nan 0.000 0.477 201 Y N -0.166 119.866 120.300 -0.447 0.000 2.562 201 Y HA 0.917 5.471 4.550 0.006 0.000 0.345 201 Y C -1.039 174.725 175.900 -0.226 0.000 1.045 201 Y CA -0.793 57.162 58.100 -0.243 0.000 1.028 201 Y CB 1.117 39.435 38.460 -0.237 0.000 1.297 201 Y HN 0.705 nan 8.280 nan 0.000 0.463 202 T N -0.754 113.840 114.554 0.066 0.000 2.807 202 T HA 0.857 5.210 4.350 0.006 0.000 0.277 202 T C 0.003 174.730 174.700 0.046 0.000 1.006 202 T CA -0.650 61.431 62.100 -0.031 0.000 1.006 202 T CB 1.393 70.276 68.868 0.025 0.000 1.274 202 T HN 1.151 nan 8.240 nan 0.000 0.569 203 G N -0.172 108.620 108.800 -0.014 0.000 2.417 203 G HA2 0.472 4.436 3.960 0.006 0.000 0.334 203 G HA3 0.472 4.436 3.960 0.006 0.000 0.334 203 G C 0.765 175.671 174.900 0.011 0.000 1.150 203 G CA -0.270 44.831 45.100 0.003 0.000 0.923 203 G HN 0.809 nan 8.290 nan 0.000 0.485 204 S N -0.215 115.503 115.700 0.030 0.000 2.446 204 S HA -0.015 4.458 4.470 0.006 0.000 0.225 204 S C 1.169 175.789 174.600 0.033 0.000 1.016 204 S CA 0.540 58.760 58.200 0.035 0.000 0.943 204 S CB -0.187 63.045 63.200 0.054 0.000 0.786 204 S HN 0.794 nan 8.310 nan 0.000 0.508 208 L N 1.970 123.193 121.223 -0.000 0.000 2.141 208 L HA 0.251 4.595 4.340 0.006 0.000 0.209 208 L C 2.030 178.922 176.870 0.036 0.000 1.094 208 L CA 2.649 57.501 54.840 0.019 0.000 0.763 208 L CB -1.379 40.688 42.059 0.014 0.000 0.908 208 L HN 0.788 nan 8.230 nan 0.000 0.437 209 G N -1.387 107.436 108.800 0.037 0.000 2.179 209 G HA2 -0.247 3.716 3.960 0.006 0.000 0.257 209 G HA3 -0.247 3.716 3.960 0.006 0.000 0.257 209 G C 0.622 175.549 174.900 0.046 0.000 1.010 209 G CA 0.547 45.673 45.100 0.044 0.000 0.736 209 G HN 0.746 nan 8.290 nan 0.000 0.513 210 A N 0.379 123.226 122.820 0.046 0.000 2.280 210 A HA 0.807 5.130 4.320 0.006 0.000 0.268 210 A C -1.162 176.456 177.584 0.057 0.000 1.111 210 A CA -0.740 51.330 52.037 0.054 0.000 0.814 210 A CB 0.431 19.465 19.000 0.057 0.000 1.093 210 A HN 0.278 nan 8.150 nan 0.000 0.498 211 P HA 0.196 nan 4.420 nan 0.000 0.269 211 P C -2.635 174.707 177.300 0.070 0.000 1.209 211 P CA -0.870 62.270 63.100 0.066 0.000 0.776 211 P CB -0.566 31.175 31.700 0.068 0.000 0.876 212 P HA 0.127 nan 4.420 nan 0.000 0.270 212 P C 0.922 178.278 177.300 0.094 0.000 1.223 212 P CA 0.892 64.041 63.100 0.082 0.000 0.785 212 P CB 0.033 31.785 31.700 0.087 0.000 0.923 213 G N -0.145 108.719 108.800 0.107 0.000 2.175 213 G HA2 -0.113 3.851 3.960 0.006 0.000 0.182 213 G HA3 -0.113 3.851 3.960 0.006 0.000 0.182 213 G C -0.357 174.631 174.900 0.146 0.000 1.003 213 G CA -0.169 45.009 45.100 0.129 0.000 0.666 213 G HN 0.456 nan 8.290 nan 0.000 0.506 214 I N 0.170 120.816 120.570 0.126 0.000 2.569 214 I HA 0.736 4.910 4.170 0.006 0.000 0.290 214 I C -0.198 175.971 176.117 0.088 0.000 1.088 214 I CA -0.758 60.623 61.300 0.136 0.000 1.047 214 I CB 2.312 40.399 38.000 0.145 0.000 1.237 214 I HN 0.208 nan 8.210 nan 0.000 0.421 215 T N 3.483 118.074 114.554 0.061 0.000 2.847 215 T HA 0.628 4.982 4.350 0.006 0.000 0.291 215 T C -2.894 171.770 174.700 -0.060 0.000 0.998 215 T CA -2.200 59.908 62.100 0.015 0.000 0.967 215 T CB 1.596 70.476 68.868 0.020 0.000 0.954 215 T HN 0.304 nan 8.240 nan 0.000 0.441 216 P HA 0.278 nan 4.420 nan 0.000 0.264 216 P C -0.565 176.673 177.300 -0.103 0.000 1.193 216 P CA -0.175 62.810 63.100 -0.192 0.000 0.763 216 P CB 0.566 32.135 31.700 -0.218 0.000 0.810 217 V N 0.469 120.181 119.914 -0.336 0.000 3.007 217 V HA 0.864 4.987 4.120 0.006 0.000 0.311 217 V C -0.419 175.403 176.094 -0.453 0.000 1.120 217 V CA -0.868 61.225 62.300 -0.346 0.000 0.980 217 V CB 2.161 33.605 31.823 -0.633 0.000 1.033 217 V HN 0.482 nan 8.190 nan 0.000 0.429 218 S N 1.114 116.601 115.700 -0.356 0.000 2.541 218 S HA 0.879 5.352 4.470 0.006 0.000 0.271 218 S C -1.835 172.500 174.600 -0.441 0.000 1.133 218 S CA -0.357 57.688 58.200 -0.259 0.000 0.876 218 S CB 1.377 64.630 63.200 0.089 0.000 1.105 218 S HN 0.611 nan 8.310 nan 0.000 0.470 219 F N 2.449 122.381 119.950 -0.029 0.000 2.547 219 F HA 0.474 5.005 4.527 0.006 0.000 0.316 219 F C 0.811 176.651 175.800 0.066 0.000 1.121 219 F CA -0.637 57.378 58.000 0.026 0.000 0.911 219 F CB 2.196 41.228 39.000 0.054 0.000 1.179 219 F HN 0.618 nan 8.300 nan 0.000 0.443 220 S N 0.448 116.287 115.700 0.231 0.000 2.617 220 S HA 0.059 4.532 4.470 0.006 0.000 0.259 220 S C 1.157 175.879 174.600 0.204 0.000 1.301 220 S CA -0.087 58.226 58.200 0.189 0.000 0.984 220 S CB 0.582 63.872 63.200 0.150 0.000 0.954 220 S HN 0.841 nan 8.310 nan 0.000 0.572 221 H N 0.920 120.053 119.070 0.105 0.000 2.353 221 H HA -0.065 4.495 4.556 0.006 0.000 0.298 221 H C 2.257 177.623 175.328 0.063 0.000 1.103 221 H CA 2.298 58.396 56.048 0.083 0.000 1.293 221 H CB -0.038 29.756 29.762 0.053 0.000 1.372 221 H HN 0.628 nan 8.280 nan 0.000 0.501 222 R N -0.396 120.143 120.500 0.065 0.000 2.081 222 R HA -0.091 4.252 4.340 0.006 0.000 0.235 222 R C 2.571 178.878 176.300 0.013 0.000 1.131 222 R CA 1.021 57.122 56.100 0.001 0.000 0.960 222 R CB -0.356 29.928 30.300 -0.026 0.000 0.856 222 R HN 0.417 nan 8.270 nan 0.000 0.436 223 A N 0.598 123.471 122.820 0.089 0.000 1.877 223 A HA -0.132 4.191 4.320 0.006 0.000 0.216 223 A C 2.344 179.970 177.584 0.071 0.000 1.186 223 A CA 1.528 53.654 52.037 0.149 0.000 0.620 223 A CB -0.606 18.589 19.000 0.324 0.000 0.822 223 A HN 0.131 nan 8.150 nan 0.000 0.443 224 V N 0.310 120.230 119.914 0.011 0.000 2.343 224 V HA -0.228 3.895 4.120 0.006 0.000 0.247 224 V C 2.582 178.619 176.094 -0.095 0.000 1.051 224 V CA 2.132 64.382 62.300 -0.084 0.000 1.036 224 V CB -0.769 30.995 31.823 -0.098 0.000 0.654 224 V HN 0.509 nan 8.190 nan 0.000 0.451 225 E N 0.218 120.310 120.200 -0.179 0.000 2.085 225 E HA -0.258 4.096 4.350 0.006 0.000 0.194 225 E C 2.315 178.887 176.600 -0.047 0.000 0.994 225 E CA 1.501 57.814 56.400 -0.144 0.000 0.801 225 E CB -0.393 29.196 29.700 -0.184 0.000 0.743 225 E HN 0.472 nan 8.360 nan 0.000 0.453 226 R N 0.450 120.944 120.500 -0.009 0.000 2.083 226 R HA -0.201 4.143 4.340 0.006 0.000 0.237 226 R C 2.295 178.599 176.300 0.007 0.000 1.137 226 R CA 1.581 57.689 56.100 0.013 0.000 0.951 226 R CB -1.157 29.173 30.300 0.050 0.000 0.851 226 R HN 0.267 nan 8.270 nan 0.000 0.434 227 Y N 1.122 121.363 120.300 -0.098 0.000 2.128 227 Y HA -0.193 4.360 4.550 0.006 0.000 0.284 227 Y C 1.536 177.365 175.900 -0.119 0.000 1.154 227 Y CA 2.176 60.201 58.100 -0.125 0.000 1.149 227 Y CB -0.048 38.294 38.460 -0.197 0.000 0.976 227 Y HN 0.074 nan 8.280 nan 0.000 0.505 228 K N 0.193 120.608 120.400 0.025 0.000 2.362 228 K HA -0.132 4.192 4.320 0.006 0.000 0.200 228 K C 1.659 178.193 176.600 -0.109 0.000 1.046 228 K CA 1.384 57.645 56.287 -0.044 0.000 0.952 228 K CB -0.144 32.344 32.500 -0.020 0.000 0.753 228 K HN 0.506 nan 8.250 nan 0.000 0.466 229 R N 0.759 121.198 120.500 -0.102 0.000 2.359 229 R HA 0.144 4.488 4.340 0.006 0.000 0.231 229 R C -0.088 176.146 176.300 -0.109 0.000 0.913 229 R CA -0.273 55.775 56.100 -0.086 0.000 1.075 229 R CB 0.059 30.329 30.300 -0.048 0.000 1.087 229 R HN -0.087 nan 8.270 nan 0.000 0.515 230 R N 1.428 121.818 120.500 -0.183 0.000 2.623 230 R HA 0.006 4.350 4.340 0.006 0.000 0.271 230 R C -0.163 176.052 176.300 -0.140 0.000 1.043 230 R CA 0.525 56.515 56.100 -0.182 0.000 1.083 230 R CB 0.303 30.420 30.300 -0.305 0.000 0.974 230 R HN 0.444 nan 8.270 nan 0.000 0.436 231 N N -0.827 117.817 118.700 -0.094 0.000 2.236 231 N HA -0.010 4.733 4.740 0.006 0.000 0.196 231 N C -0.713 174.760 175.510 -0.061 0.000 1.114 231 N CA -0.151 52.859 53.050 -0.068 0.000 0.859 231 N CB 0.894 39.356 38.487 -0.041 0.000 0.982 231 N HN 0.557 nan 8.380 nan 0.000 0.493 232 T N -2.533 111.975 114.554 -0.076 0.000 2.893 232 T HA 0.363 4.717 4.350 0.006 0.000 0.293 232 T C -0.487 174.167 174.700 -0.077 0.000 1.027 232 T CA -1.066 61.002 62.100 -0.054 0.000 0.988 232 T CB 2.270 71.121 68.868 -0.027 0.000 1.043 232 T HN -0.189 nan 8.240 nan 0.000 0.461 233 K N 1.696 122.071 120.400 -0.042 0.000 2.355 233 K HA 0.298 4.622 4.320 0.006 0.000 0.270 233 K C 0.847 177.443 176.600 -0.006 0.000 1.003 233 K CA -0.443 55.825 56.287 -0.031 0.000 0.957 233 K CB 1.137 33.649 32.500 0.019 0.000 0.939 233 K HN 0.719 nan 8.250 nan 0.000 0.482 234 V N 0.724 120.645 119.914 0.011 0.000 2.763 234 V HA -0.031 4.092 4.120 0.006 0.000 0.306 234 V C 0.983 177.137 176.094 0.102 0.000 1.059 234 V CA 0.181 62.515 62.300 0.057 0.000 1.138 234 V CB 0.510 32.403 31.823 0.117 0.000 0.940 234 V HN 0.715 nan 8.190 nan 0.000 0.489 235 K N 2.949 123.421 120.400 0.120 0.000 2.283 235 K HA 0.108 4.432 4.320 0.006 0.000 0.202 235 K C 0.534 177.239 176.600 0.176 0.000 1.048 235 K CA 1.343 57.728 56.287 0.162 0.000 0.948 235 K CB 0.212 32.856 32.500 0.240 0.000 0.742 235 K HN 0.761 nan 8.250 nan 0.000 0.458 236 V N 0.072 120.103 119.914 0.194 0.000 2.409 236 V HA 0.112 4.235 4.120 0.006 0.000 0.290 236 V C 0.497 176.679 176.094 0.147 0.000 1.017 236 V CA -0.929 61.444 62.300 0.121 0.000 0.841 236 V CB 0.931 32.735 31.823 -0.032 0.000 1.003 236 V HN 0.324 nan 8.190 nan 0.000 0.426 237 Y N 6.198 126.522 120.300 0.041 0.000 2.139 237 Y HA -0.306 4.248 4.550 0.006 0.000 0.282 237 Y C 1.804 177.814 175.900 0.183 0.000 1.179 237 Y CA 2.921 61.078 58.100 0.096 0.000 1.161 237 Y CB -0.239 38.240 38.460 0.032 0.000 0.970 237 Y HN 0.798 nan 8.280 nan 0.000 0.511 238 Y N -0.846 119.445 120.300 -0.015 0.000 2.333 238 Y HA -0.230 4.324 4.550 0.007 0.000 0.290 238 Y C 1.088 176.970 175.900 -0.030 0.000 1.144 238 Y CA 1.724 59.727 58.100 -0.162 0.000 1.228 238 Y CB -0.552 37.626 38.460 -0.470 0.000 0.985 238 Y HN 0.287 nan 8.280 nan 0.000 0.542 239 W N -0.484 120.903 121.300 0.145 0.000 3.220 239 W HA 0.122 4.785 4.660 0.006 0.000 0.328 239 W C 0.393 176.909 176.519 -0.005 0.000 1.205 239 W CA -0.524 56.858 57.345 0.062 0.000 1.773 239 W CB 0.193 29.725 29.460 0.120 0.000 1.086 239 W HN -0.226 nan 8.180 nan 0.000 0.622 240 D N 2.378 122.849 120.400 0.117 0.000 2.389 240 D HA -0.065 4.578 4.640 0.006 0.000 0.263 240 D C 1.348 177.573 176.300 -0.125 0.000 1.255 240 D CA 0.495 54.521 54.000 0.044 0.000 0.914 240 D CB 0.820 41.630 40.800 0.016 0.000 1.116 240 D HN 0.077 nan 8.370 nan 0.000 0.502 241 M N 3.342 122.837 119.600 -0.176 0.000 2.108 241 M HA -0.241 4.243 4.480 0.006 0.000 0.261 241 M C 1.812 177.885 176.300 -0.378 0.000 1.066 241 M CA 1.411 56.526 55.300 -0.308 0.000 1.107 241 M CB -0.048 32.153 32.600 -0.665 0.000 1.356 241 M HN 0.344 nan 8.290 nan 0.000 0.406 242 S N 0.498 115.873 115.700 -0.543 0.000 2.368 242 S HA -0.103 4.371 4.470 0.006 0.000 0.225 242 S C 1.754 176.265 174.600 -0.148 0.000 1.030 242 S CA 1.230 59.211 58.200 -0.365 0.000 0.999 242 S CB -0.278 62.739 63.200 -0.305 0.000 0.844 242 S HN 0.571 nan 8.310 nan 0.000 0.459 243 L N 0.833 121.924 121.223 -0.219 0.000 2.068 243 L HA 0.037 4.380 4.340 0.006 0.000 0.204 243 L C 2.599 179.186 176.870 -0.471 0.000 1.076 243 L CA 1.243 55.920 54.840 -0.272 0.000 0.753 243 L CB -0.750 41.131 42.059 -0.296 0.000 0.910 243 L HN 0.348 nan 8.230 nan 0.000 0.439 244 V N 0.013 119.517 119.914 -0.683 0.000 2.548 244 V HA -0.052 4.071 4.120 0.006 0.000 0.249 244 V C 2.240 177.968 176.094 -0.610 0.000 1.055 244 V CA 1.879 63.807 62.300 -0.621 0.000 1.065 244 V CB -0.547 30.962 31.823 -0.523 0.000 0.681 244 V HN 0.409 nan 8.190 nan 0.000 0.462 245 G N -0.271 108.055 108.800 -0.791 0.000 2.440 245 G HA2 -0.261 3.703 3.960 0.006 0.000 0.218 245 G HA3 -0.261 3.703 3.960 0.006 0.000 0.218 245 G C 1.263 176.024 174.900 -0.231 0.000 1.154 245 G CA 1.041 45.775 45.100 -0.611 0.000 0.767 245 G HN 0.559 nan 8.290 nan 0.000 0.552 246 D N -0.654 119.741 120.400 -0.007 0.000 2.117 246 D HA -0.118 4.525 4.640 0.006 0.000 0.197 246 D C 1.983 178.339 176.300 0.093 0.000 0.987 246 D CA 0.711 54.755 54.000 0.073 0.000 0.829 246 D CB -0.390 40.473 40.800 0.105 0.000 0.961 246 D HN 0.312 nan 8.370 nan 0.000 0.460 247 Y N -0.130 120.137 120.300 -0.054 0.000 2.207 247 Y HA -0.191 4.362 4.550 0.006 0.000 0.287 247 Y C 1.341 177.186 175.900 -0.092 0.000 1.156 247 Y CA 1.017 59.091 58.100 -0.043 0.000 1.182 247 Y CB -0.667 37.785 38.460 -0.014 0.000 0.979 247 Y HN -0.002 nan 8.280 nan 0.000 0.521 248 W N 0.578 121.694 121.300 -0.306 0.000 3.292 248 W HA 0.346 5.010 4.660 0.005 0.000 0.263 248 W C 1.577 177.959 176.519 -0.229 0.000 1.318 248 W CA 0.987 58.133 57.345 -0.332 0.000 1.663 248 W CB -0.372 28.924 29.460 -0.273 0.000 1.114 248 W HN 0.288 nan 8.180 nan 0.000 0.706 249 G N -0.463 108.313 108.800 -0.040 0.000 2.225 249 G HA2 -0.329 3.634 3.960 0.006 0.000 0.264 249 G HA3 -0.329 3.634 3.960 0.006 0.000 0.264 249 G C 0.581 175.415 174.900 -0.110 0.000 1.060 249 G CA 0.235 45.302 45.100 -0.054 0.000 0.833 249 G HN 0.347 nan 8.290 nan 0.000 0.498 250 C N -1.370 117.761 119.300 -0.281 0.000 2.551 250 C HA 0.396 4.859 4.460 0.006 0.000 0.277 250 C C 1.552 176.211 174.990 -0.551 0.000 1.349 250 C CA 0.800 59.486 59.018 -0.553 0.000 1.750 250 C CB -0.637 26.459 27.740 -1.073 0.000 2.058 250 C HN 0.511 nan 8.230 nan 0.000 0.518 251 F N 0.288 120.254 119.950 0.025 0.000 2.735 251 F HA 0.399 4.930 4.527 0.006 0.000 0.308 251 F C 1.686 177.499 175.800 0.022 0.000 1.112 251 F CA 0.200 58.211 58.000 0.018 0.000 1.235 251 F CB -0.664 38.330 39.000 -0.011 0.000 1.027 251 F HN 0.232 nan 8.300 nan 0.000 0.528 252 G N 0.865 109.742 108.800 0.129 0.000 2.184 252 G HA2 -0.306 3.657 3.960 0.006 0.000 0.264 252 G HA3 -0.306 3.657 3.960 0.006 0.000 0.264 252 G C 0.664 175.617 174.900 0.089 0.000 0.975 252 G CA -0.101 45.056 45.100 0.094 0.000 0.642 252 G HN 0.358 nan 8.290 nan 0.000 0.536 253 R N 0.393 120.958 120.500 0.109 0.000 2.549 253 R HA 0.519 4.862 4.340 0.006 0.000 0.267 253 R C -2.173 174.171 176.300 0.073 0.000 1.045 253 R CA -1.650 54.505 56.100 0.091 0.000 1.115 253 R CB 0.270 30.636 30.300 0.110 0.000 1.121 253 R HN 0.080 nan 8.270 nan 0.000 0.543 254 P HA 0.046 nan 4.420 nan 0.000 0.269 254 P C -0.779 176.566 177.300 0.075 0.000 1.209 254 P CA -0.071 63.065 63.100 0.060 0.000 0.776 254 P CB 0.536 32.270 31.700 0.057 0.000 0.876 255 R N 2.641 123.185 120.500 0.073 0.000 2.401 255 R HA 0.324 4.667 4.340 0.006 0.000 0.299 255 R C 0.537 176.912 176.300 0.125 0.000 1.064 255 R CA 0.034 56.198 56.100 0.107 0.000 1.000 255 R CB -0.337 30.019 30.300 0.094 0.000 0.973 255 R HN 0.587 nan 8.270 nan 0.000 0.438 256 I N -1.401 119.262 120.570 0.155 0.000 3.457 256 I HA 0.396 4.570 4.170 0.006 0.000 0.307 256 I C -0.710 175.505 176.117 0.163 0.000 1.138 256 I CA -1.503 59.889 61.300 0.152 0.000 0.974 256 I CB 1.178 39.259 38.000 0.135 0.000 1.324 256 I HN 0.266 nan 8.210 nan 0.000 0.485 257 Y N 2.310 122.620 120.300 0.016 0.000 2.465 257 Y HA 0.225 4.778 4.550 0.006 0.000 0.331 257 Y C 0.707 176.601 175.900 -0.010 0.000 1.102 257 Y CA 0.172 58.243 58.100 -0.047 0.000 1.358 257 Y CB 0.137 38.612 38.460 0.025 0.000 1.213 257 Y HN 0.623 nan 8.280 nan 0.000 0.525 258 H N 5.254 123.949 119.070 -0.625 0.000 2.326 258 H HA 0.123 4.682 4.556 0.006 0.000 0.272 258 H C -0.512 174.471 175.328 -0.574 0.000 0.949 258 H CA 0.961 56.718 56.048 -0.485 0.000 1.175 258 H CB 0.637 30.233 29.762 -0.276 0.000 1.462 258 H HN 0.780 nan 8.280 nan 0.000 0.514 259 H N -0.743 117.892 119.070 -0.724 0.000 3.014 259 H HA 0.212 4.772 4.556 0.006 0.000 0.337 259 H C -1.261 173.948 175.328 -0.198 0.000 1.320 259 H CA -0.565 55.216 56.048 -0.445 0.000 1.128 259 H CB 0.766 30.442 29.762 -0.143 0.000 1.862 259 H HN -0.039 nan 8.280 nan 0.000 0.536 260 T N 3.539 118.005 114.554 -0.146 0.000 2.743 260 T HA 0.289 4.643 4.350 0.006 0.000 0.290 260 T C 0.896 175.597 174.700 0.002 0.000 0.908 260 T CA -0.456 61.490 62.100 -0.256 0.000 1.092 260 T CB -1.067 67.657 68.868 -0.241 0.000 0.882 260 T HN 0.356 nan 8.240 nan 0.000 0.531 261 I N 1.242 121.808 120.570 -0.007 0.000 2.836 261 I HA 0.212 4.385 4.170 0.006 0.000 0.285 261 I C 0.947 177.140 176.117 0.128 0.000 1.174 261 I CA -0.202 61.197 61.300 0.165 0.000 1.405 261 I CB 0.217 38.311 38.000 0.156 0.000 1.385 261 I HN 0.361 nan 8.210 nan 0.000 0.594 262 S N 3.059 118.845 115.700 0.144 0.000 2.416 262 S HA 0.164 4.638 4.470 0.006 0.000 0.302 262 S C 1.255 175.797 174.600 -0.096 0.000 1.120 262 S CA -0.301 57.927 58.200 0.046 0.000 1.067 262 S CB -0.235 63.014 63.200 0.081 0.000 1.057 262 S HN 0.719 nan 8.310 nan 0.000 0.518 263 S N 4.196 119.778 115.700 -0.196 0.000 2.378 263 S HA -0.172 4.302 4.470 0.006 0.000 0.229 263 S C 2.004 176.000 174.600 -1.006 0.000 1.052 263 S CA 2.389 60.248 58.200 -0.567 0.000 1.084 263 S CB -0.782 62.164 63.200 -0.423 0.000 0.950 263 S HN 0.865 nan 8.310 nan 0.000 0.440 264 T N 2.747 116.990 114.554 -0.518 0.000 2.708 264 T HA 0.013 4.366 4.350 0.006 0.000 0.266 264 T C 1.778 176.373 174.700 -0.174 0.000 1.037 264 T CA 1.131 63.053 62.100 -0.298 0.000 1.146 264 T CB -0.448 68.385 68.868 -0.059 0.000 0.865 264 T HN 0.264 nan 8.240 nan 0.000 0.435 265 L N 0.331 121.494 121.223 -0.099 0.000 2.093 265 L HA 0.016 4.359 4.340 0.006 0.000 0.208 265 L C 2.523 179.399 176.870 0.010 0.000 1.085 265 L CA 0.854 55.696 54.840 0.002 0.000 0.755 265 L CB -0.687 41.409 42.059 0.061 0.000 0.904 265 L HN 0.254 nan 8.230 nan 0.000 0.435 266 L N -1.161 120.023 121.223 -0.064 0.000 2.013 266 L HA -0.285 4.059 4.340 0.006 0.000 0.212 266 L C 2.808 179.745 176.870 0.111 0.000 1.073 266 L CA 1.572 56.415 54.840 0.006 0.000 0.753 266 L CB -0.729 41.291 42.059 -0.065 0.000 0.890 266 L HN 0.200 nan 8.230 nan 0.000 0.432 267 Y N 0.058 120.390 120.300 0.053 0.000 2.145 267 Y HA -0.140 4.414 4.550 0.006 0.000 0.286 267 Y C 2.633 178.558 175.900 0.042 0.000 1.145 267 Y CA 0.824 58.947 58.100 0.039 0.000 1.148 267 Y CB -1.677 36.803 38.460 0.034 0.000 0.981 267 Y HN 0.097 nan 8.280 nan 0.000 0.507 268 G N -0.026 108.892 108.800 0.197 0.000 2.446 268 G HA2 -0.246 3.718 3.960 0.006 0.000 0.217 268 G HA3 -0.246 3.718 3.960 0.006 0.000 0.217 268 G C 1.765 176.726 174.900 0.103 0.000 1.168 268 G CA 1.075 46.252 45.100 0.128 0.000 0.771 268 G HN 0.351 nan 8.290 nan 0.000 0.551 269 L N 0.584 121.867 121.223 0.100 0.000 2.046 269 L HA 0.087 4.431 4.340 0.006 0.000 0.208 269 L C 2.693 179.613 176.870 0.083 0.000 1.077 269 L CA 1.788 56.679 54.840 0.086 0.000 0.747 269 L CB -0.528 41.588 42.059 0.094 0.000 0.896 269 L HN 0.116 nan 8.230 nan 0.000 0.432 270 R N -0.050 120.513 120.500 0.105 0.000 2.094 270 R HA -0.181 4.163 4.340 0.006 0.000 0.239 270 R C 2.048 178.387 176.300 0.066 0.000 1.137 270 R CA 1.911 58.066 56.100 0.091 0.000 0.943 270 R CB -0.460 29.910 30.300 0.116 0.000 0.850 270 R HN 0.468 nan 8.270 nan 0.000 0.433 271 E N 0.206 120.450 120.200 0.073 0.000 2.077 271 E HA -0.127 4.226 4.350 0.006 0.000 0.193 271 E C 1.917 178.543 176.600 0.042 0.000 0.989 271 E CA 1.244 57.674 56.400 0.050 0.000 0.800 271 E CB -0.323 29.409 29.700 0.054 0.000 0.746 271 E HN 0.426 nan 8.360 nan 0.000 0.452 272 A N 1.281 124.130 122.820 0.049 0.000 1.877 272 A HA -0.151 4.172 4.320 0.006 0.000 0.216 272 A C 2.346 179.951 177.584 0.035 0.000 1.186 272 A CA 1.181 53.243 52.037 0.042 0.000 0.620 272 A CB -0.660 18.367 19.000 0.045 0.000 0.822 272 A HN 0.167 nan 8.150 nan 0.000 0.443 273 I N -0.372 120.219 120.570 0.034 0.000 2.252 273 I HA -0.260 3.914 4.170 0.006 0.000 0.245 273 I C 2.994 179.125 176.117 0.024 0.000 1.102 273 I CA 0.924 62.240 61.300 0.026 0.000 1.385 273 I CB -0.360 37.650 38.000 0.017 0.000 1.064 273 I HN 0.369 nan 8.210 nan 0.000 0.414 274 A N 0.783 123.614 122.820 0.018 0.000 1.892 274 A HA -0.268 4.055 4.320 0.006 0.000 0.218 274 A C 2.353 179.937 177.584 0.001 0.000 1.188 274 A CA 1.912 53.950 52.037 0.002 0.000 0.631 274 A CB -0.642 18.360 19.000 0.003 0.000 0.822 274 A HN 0.345 nan 8.150 nan 0.000 0.447 275 M N -0.725 118.883 119.600 0.014 0.000 2.117 275 M HA -0.151 4.332 4.480 0.006 0.000 0.262 275 M C 2.543 178.858 176.300 0.025 0.000 1.065 275 M CA 1.490 56.800 55.300 0.016 0.000 1.114 275 M CB -0.416 32.197 32.600 0.023 0.000 1.361 275 M HN 0.490 nan 8.290 nan 0.000 0.408 276 A N -0.534 122.309 122.820 0.038 0.000 1.902 276 A HA -0.171 4.152 4.320 0.006 0.000 0.217 276 A C 2.254 179.888 177.584 0.083 0.000 1.181 276 A CA 1.628 53.701 52.037 0.060 0.000 0.623 276 A CB -1.213 17.822 19.000 0.058 0.000 0.818 276 A HN 0.613 nan 8.150 nan 0.000 0.443 277 C N -1.115 118.217 119.300 0.054 0.000 2.440 277 C HA -0.023 4.441 4.460 0.006 0.000 0.278 277 C C 2.674 177.608 174.990 -0.093 0.000 1.295 277 C CA 1.270 60.271 59.018 -0.028 0.000 1.738 277 C CB -0.899 26.767 27.740 -0.124 0.000 1.987 277 C HN 0.758 nan 8.230 nan 0.000 0.492 278 E N 1.461 121.631 120.200 -0.051 0.000 2.077 278 E HA -0.205 4.149 4.350 0.006 0.000 0.193 278 E C 2.034 178.624 176.600 -0.018 0.000 0.989 278 E CA 1.602 57.975 56.400 -0.046 0.000 0.800 278 E CB -0.382 29.301 29.700 -0.029 0.000 0.746 278 E HN 0.686 nan 8.360 nan 0.000 0.452 279 E N -0.606 119.601 120.200 0.012 0.000 2.077 279 E HA -0.032 4.322 4.350 0.006 0.000 0.193 279 E C 0.371 177.000 176.600 0.048 0.000 0.989 279 E CA 0.831 57.249 56.400 0.030 0.000 0.800 279 E CB -0.139 29.587 29.700 0.044 0.000 0.746 279 E HN 0.301 nan 8.360 nan 0.000 0.452 280 G N -0.531 108.320 108.800 0.084 0.000 2.721 280 G HA2 -0.232 3.731 3.960 0.006 0.000 0.686 280 G HA3 -0.232 3.731 3.960 0.006 0.000 0.686 280 G C 0.266 175.267 174.900 0.169 0.000 1.236 280 G CA -0.156 45.042 45.100 0.164 0.000 0.786 280 G HN 0.201 nan 8.290 nan 0.000 0.616 281 L N 1.800 123.150 121.223 0.211 0.000 2.042 281 L HA -0.078 4.265 4.340 0.006 0.000 0.210 281 L C 0.423 177.305 176.870 0.020 0.000 1.076 281 L CA 2.294 57.144 54.840 0.015 0.000 0.749 281 L CB -1.060 40.886 42.059 -0.189 0.000 0.893 281 L HN 0.510 nan 8.230 nan 0.000 0.432 282 P HA -0.192 nan 4.420 nan 0.000 0.215 282 P C 1.444 178.772 177.300 0.048 0.000 1.157 282 P CA 1.888 65.019 63.100 0.051 0.000 0.868 282 P CB -0.006 31.732 31.700 0.064 0.000 0.788 283 A N -1.097 121.754 122.820 0.052 0.000 1.929 283 A HA -0.137 4.186 4.320 0.006 0.000 0.216 283 A C 2.139 179.758 177.584 0.058 0.000 1.176 283 A CA 1.190 53.254 52.037 0.045 0.000 0.628 283 A CB -1.616 17.407 19.000 0.038 0.000 0.816 283 A HN 0.119 nan 8.150 nan 0.000 0.444 284 L N 0.180 121.447 121.223 0.074 0.000 1.994 284 L HA -0.134 4.210 4.340 0.006 0.000 0.208 284 L C 2.282 179.258 176.870 0.178 0.000 1.071 284 L CA 1.888 56.800 54.840 0.120 0.000 0.745 284 L CB -0.456 41.654 42.059 0.085 0.000 0.892 284 L HN 0.443 nan 8.230 nan 0.000 0.431 285 I N -0.587 120.026 120.570 0.073 0.000 2.179 285 I HA -0.320 3.853 4.170 0.006 0.000 0.242 285 I C 2.593 178.764 176.117 0.090 0.000 1.088 285 I CA 1.252 62.583 61.300 0.051 0.000 1.357 285 I CB -0.703 37.290 38.000 -0.012 0.000 1.051 285 I HN 0.370 nan 8.210 nan 0.000 0.409 286 A N 0.799 123.658 122.820 0.065 0.000 1.883 286 A HA -0.274 4.050 4.320 0.006 0.000 0.217 286 A C 2.430 180.033 177.584 0.031 0.000 1.186 286 A CA 2.022 54.087 52.037 0.046 0.000 0.624 286 A CB -0.722 18.299 19.000 0.035 0.000 0.822 286 A HN 0.374 nan 8.150 nan 0.000 0.444 287 R N -1.252 119.265 120.500 0.028 0.000 2.083 287 R HA -0.231 4.112 4.340 0.006 0.000 0.237 287 R C 2.073 178.308 176.300 -0.109 0.000 1.137 287 R CA 2.202 58.272 56.100 -0.050 0.000 0.951 287 R CB -0.476 29.776 30.300 -0.080 0.000 0.851 287 R HN 0.685 nan 8.270 nan 0.000 0.434 288 H N -0.092 118.956 119.070 -0.037 0.000 2.321 288 H HA -0.058 4.501 4.556 0.006 0.000 0.300 288 H C 1.967 177.258 175.328 -0.062 0.000 1.087 288 H CA 1.957 57.976 56.048 -0.049 0.000 1.319 288 H CB -0.008 29.729 29.762 -0.041 0.000 1.379 288 H HN 0.418 nan 8.280 nan 0.000 0.501 289 E N 0.117 120.360 120.200 0.071 0.000 2.077 289 E HA -0.163 4.190 4.350 0.006 0.000 0.193 289 E C 1.480 178.058 176.600 -0.037 0.000 0.989 289 E CA 1.269 57.683 56.400 0.023 0.000 0.800 289 E CB 0.066 29.793 29.700 0.044 0.000 0.746 289 E HN 0.514 nan 8.360 nan 0.000 0.452 290 D N 0.074 120.450 120.400 -0.039 0.000 2.144 290 D HA -0.108 4.535 4.640 0.006 0.000 0.200 290 D C 1.936 178.169 176.300 -0.112 0.000 0.978 290 D CA 0.689 54.652 54.000 -0.062 0.000 0.833 290 D CB -0.444 40.331 40.800 -0.043 0.000 0.961 290 D HN 0.204 nan 8.370 nan 0.000 0.470 291 C N 0.965 120.185 119.300 -0.133 0.000 2.425 291 C HA -0.000 4.463 4.460 0.006 0.000 0.277 291 C C 2.877 177.724 174.990 -0.239 0.000 1.280 291 C CA 0.758 59.677 59.018 -0.166 0.000 1.744 291 C CB -0.936 26.697 27.740 -0.179 0.000 1.989 291 C HN 0.364 nan 8.230 nan 0.000 0.491 292 A N 0.741 123.384 122.820 -0.295 0.000 1.898 292 A HA -0.205 4.119 4.320 0.006 0.000 0.216 292 A C 2.079 179.064 177.584 -0.999 0.000 1.181 292 A CA 2.144 53.821 52.037 -0.601 0.000 0.620 292 A CB -0.534 18.187 19.000 -0.465 0.000 0.819 292 A HN 0.611 nan 8.150 nan 0.000 0.442 293 K N 0.165 120.253 120.400 -0.519 0.000 2.063 293 K HA -0.184 4.140 4.320 0.006 0.000 0.208 293 K C 2.202 178.701 176.600 -0.169 0.000 1.048 293 K CA 1.933 58.073 56.287 -0.245 0.000 0.928 293 K CB -0.290 32.179 32.500 -0.051 0.000 0.713 293 K HN 0.423 nan 8.250 nan 0.000 0.442 294 R N 0.027 120.426 120.500 -0.169 0.000 2.081 294 R HA -0.120 4.224 4.340 0.006 0.000 0.235 294 R C 2.293 178.534 176.300 -0.098 0.000 1.131 294 R CA 1.503 57.544 56.100 -0.099 0.000 0.960 294 R CB -0.380 29.865 30.300 -0.090 0.000 0.856 294 R HN 0.320 nan 8.270 nan 0.000 0.436 295 L N 0.289 121.398 121.223 -0.189 0.000 2.046 295 L HA -0.183 4.161 4.340 0.006 0.000 0.208 295 L C 1.820 178.686 176.870 -0.008 0.000 1.077 295 L CA 1.654 56.409 54.840 -0.141 0.000 0.747 295 L CB -0.553 41.377 42.059 -0.215 0.000 0.896 295 L HN 0.171 nan 8.230 nan 0.000 0.432 296 Y N 0.542 120.838 120.300 -0.008 0.000 2.165 296 Y HA -0.231 4.323 4.550 0.006 0.000 0.286 296 Y C 2.808 178.727 175.900 0.031 0.000 1.155 296 Y CA 1.475 59.583 58.100 0.013 0.000 1.164 296 Y CB -1.271 37.200 38.460 0.017 0.000 0.978 296 Y HN 0.322 nan 8.280 nan 0.000 0.513 297 R N 0.892 121.494 120.500 0.169 0.000 2.073 297 R HA -0.121 4.222 4.340 0.006 0.000 0.234 297 R C 2.372 178.733 176.300 0.101 0.000 1.134 297 R CA 1.819 57.987 56.100 0.112 0.000 0.952 297 R CB -1.476 28.865 30.300 0.068 0.000 0.850 297 R HN 0.370 nan 8.270 nan 0.000 0.433 298 G N 1.822 110.670 108.800 0.080 0.000 2.421 298 G HA2 -0.186 3.778 3.960 0.006 0.000 0.216 298 G HA3 -0.186 3.778 3.960 0.006 0.000 0.216 298 G C 1.831 176.813 174.900 0.137 0.000 1.171 298 G CA 0.901 46.050 45.100 0.083 0.000 0.775 298 G HN 0.268 nan 8.290 nan 0.000 0.543 299 L N -0.283 121.027 121.223 0.145 0.000 2.046 299 L HA -0.112 4.232 4.340 0.006 0.000 0.208 299 L C 3.158 180.208 176.870 0.301 0.000 1.077 299 L CA 1.283 56.257 54.840 0.223 0.000 0.747 299 L CB -0.436 41.709 42.059 0.144 0.000 0.896 299 L HN 0.271 nan 8.230 nan 0.000 0.432 300 Q N -0.422 119.504 119.800 0.210 0.000 2.123 300 Q HA -0.178 4.166 4.340 0.006 0.000 0.199 300 Q C 1.738 177.821 176.000 0.139 0.000 0.966 300 Q CA 1.185 57.090 55.803 0.170 0.000 0.845 300 Q CB -0.005 28.808 28.738 0.124 0.000 0.907 300 Q HN 0.428 nan 8.270 nan 0.000 0.439 301 D N 0.584 121.062 120.400 0.129 0.000 2.178 301 D HA -0.119 4.525 4.640 0.006 0.000 0.201 301 D C 1.357 177.721 176.300 0.108 0.000 0.980 301 D CA 1.217 55.276 54.000 0.099 0.000 0.842 301 D CB -0.050 40.802 40.800 0.086 0.000 0.948 301 D HN 0.254 nan 8.370 nan 0.000 0.472 302 A N -0.577 122.349 122.820 0.175 0.000 2.238 302 A HA 0.419 4.742 4.320 0.006 0.000 0.208 302 A C 1.748 179.375 177.584 0.072 0.000 1.177 302 A CA 1.016 53.166 52.037 0.189 0.000 0.804 302 A CB -0.182 19.043 19.000 0.375 0.000 0.823 302 A HN 0.241 nan 8.150 nan 0.000 0.482 303 G N -1.895 106.948 108.800 0.072 0.000 2.141 303 G HA2 -0.249 3.714 3.960 0.006 0.000 0.242 303 G HA3 -0.249 3.714 3.960 0.006 0.000 0.242 303 G C -0.030 174.808 174.900 -0.104 0.000 0.982 303 G CA 0.125 45.201 45.100 -0.040 0.000 0.662 303 G HN 0.313 nan 8.290 nan 0.000 0.527 304 F N 0.607 120.626 119.950 0.116 0.000 2.380 304 F HA 0.580 5.111 4.527 0.006 0.000 0.325 304 F C 0.918 176.792 175.800 0.123 0.000 1.136 304 F CA -0.200 57.894 58.000 0.156 0.000 1.171 304 F CB 0.979 40.127 39.000 0.247 0.000 1.230 304 F HN 0.116 nan 8.300 nan 0.000 0.554 305 E N 2.444 122.834 120.200 0.317 0.000 2.158 305 E HA 0.418 4.772 4.350 0.006 0.000 0.271 305 E C -1.309 175.413 176.600 0.202 0.000 0.911 305 E CA -0.618 55.899 56.400 0.194 0.000 0.767 305 E CB 0.963 30.746 29.700 0.137 0.000 1.120 305 E HN 0.516 nan 8.360 nan 0.000 0.405 306 L N 4.745 126.044 121.223 0.127 0.000 2.371 306 L HA 0.137 4.480 4.340 0.006 0.000 0.272 306 L C 0.760 177.694 176.870 0.108 0.000 1.124 306 L CA -0.221 54.680 54.840 0.100 0.000 0.816 306 L CB 0.493 42.543 42.059 -0.016 0.000 1.129 306 L HN 0.776 nan 8.230 nan 0.000 0.448 307 Y N 2.670 122.978 120.300 0.013 0.000 2.269 307 Y HA 0.160 4.714 4.550 0.006 0.000 0.294 307 Y C 1.245 177.138 175.900 -0.011 0.000 1.120 307 Y CA 0.638 58.743 58.100 0.008 0.000 1.159 307 Y CB 0.342 38.809 38.460 0.012 0.000 1.024 307 Y HN 0.613 nan 8.280 nan 0.000 0.532 308 A N 1.138 124.032 122.820 0.124 0.000 2.354 308 A HA 0.097 4.420 4.320 0.006 0.000 0.269 308 A C -0.423 177.119 177.584 -0.071 0.000 1.109 308 A CA -0.360 51.693 52.037 0.027 0.000 0.800 308 A CB -0.175 18.878 19.000 0.089 0.000 1.045 308 A HN 0.423 nan 8.150 nan 0.000 0.489 309 D N 2.235 122.583 120.400 -0.086 0.000 2.533 309 D HA 0.008 4.652 4.640 0.006 0.000 0.236 309 D C -1.425 174.828 176.300 -0.080 0.000 1.137 309 D CA -0.929 53.022 54.000 -0.082 0.000 0.867 309 D CB 0.905 41.665 40.800 -0.066 0.000 1.170 309 D HN 0.154 nan 8.370 nan 0.000 0.474 310 P HA -0.181 nan 4.420 nan 0.000 0.218 310 P C 1.041 178.301 177.300 -0.066 0.000 1.146 310 P CA 1.714 64.752 63.100 -0.103 0.000 0.813 310 P CB 0.013 31.664 31.700 -0.081 0.000 0.778 311 K N -1.494 118.879 120.400 -0.046 0.000 2.459 311 K HA 0.004 4.327 4.320 0.006 0.000 0.193 311 K C 0.268 176.855 176.600 -0.020 0.000 1.030 311 K CA 1.015 57.285 56.287 -0.028 0.000 1.026 311 K CB -0.105 32.379 32.500 -0.027 0.000 0.809 311 K HN 0.034 nan 8.250 nan 0.000 0.504 312 D N 1.236 121.623 120.400 -0.023 0.000 2.535 312 D HA 0.107 4.750 4.640 0.006 0.000 0.229 312 D C -0.427 175.879 176.300 0.010 0.000 1.238 312 D CA -0.182 53.813 54.000 -0.008 0.000 0.824 312 D CB 0.548 41.343 40.800 -0.008 0.000 1.045 312 D HN 0.131 nan 8.370 nan 0.000 0.500 313 R N 0.955 121.460 120.500 0.009 0.000 2.438 313 R HA 0.269 4.613 4.340 0.006 0.000 0.287 313 R C -0.036 176.317 176.300 0.089 0.000 1.077 313 R CA -0.656 55.469 56.100 0.043 0.000 1.034 313 R CB 1.317 31.618 30.300 0.001 0.000 0.993 313 R HN -0.022 nan 8.270 nan 0.000 0.459 314 L N 2.864 124.144 121.223 0.095 0.000 2.265 314 L HA 0.065 4.408 4.340 0.006 0.000 0.288 314 L C 1.396 178.334 176.870 0.114 0.000 1.058 314 L CA 0.422 55.309 54.840 0.079 0.000 0.809 314 L CB 1.524 43.613 42.059 0.051 0.000 1.179 314 L HN 0.774 nan 8.230 nan 0.000 0.429 315 S N 1.395 117.151 115.700 0.095 0.000 2.383 315 S HA -0.206 4.267 4.470 0.006 0.000 0.229 315 S C 1.488 176.126 174.600 0.064 0.000 1.030 315 S CA 1.567 59.818 58.200 0.085 0.000 1.002 315 S CB -0.963 62.281 63.200 0.072 0.000 0.829 315 S HN 0.855 nan 8.310 nan 0.000 0.467 316 T N -1.096 113.489 114.554 0.051 0.000 3.043 316 T HA 0.294 4.648 4.350 0.006 0.000 0.263 316 T C 0.449 175.172 174.700 0.039 0.000 1.094 316 T CA 0.253 62.383 62.100 0.050 0.000 1.127 316 T CB -0.240 68.627 68.868 -0.002 0.000 0.905 316 T HN 0.262 nan 8.240 nan 0.000 0.490 317 V N 1.737 121.678 119.914 0.045 0.000 2.524 317 V HA 0.423 4.546 4.120 0.006 0.000 0.297 317 V C -0.657 175.475 176.094 0.063 0.000 1.035 317 V CA -0.840 61.484 62.300 0.041 0.000 0.867 317 V CB 1.761 33.608 31.823 0.040 0.000 1.004 317 V HN 0.250 nan 8.190 nan 0.000 0.426 318 T N 3.311 117.896 114.554 0.052 0.000 2.758 318 T HA 0.471 4.825 4.350 0.006 0.000 0.285 318 T C 0.272 174.993 174.700 0.034 0.000 0.981 318 T CA -0.375 61.780 62.100 0.092 0.000 0.965 318 T CB 1.124 70.075 68.868 0.138 0.000 0.927 318 T HN 0.840 nan 8.240 nan 0.000 0.448 319 T N 1.998 116.585 114.554 0.055 0.000 2.767 319 T HA 0.710 5.063 4.350 0.006 0.000 0.288 319 T C -0.110 174.649 174.700 0.098 0.000 0.963 319 T CA -0.753 61.359 62.100 0.021 0.000 1.019 319 T CB 0.144 68.980 68.868 -0.054 0.000 0.923 319 T HN 0.437 nan 8.240 nan 0.000 0.468 320 I N 2.263 122.897 120.570 0.106 0.000 2.436 320 I HA 0.352 4.526 4.170 0.006 0.000 0.289 320 I C 0.231 176.519 176.117 0.284 0.000 1.010 320 I CA -1.166 60.259 61.300 0.208 0.000 1.098 320 I CB 1.929 40.028 38.000 0.164 0.000 1.266 320 I HN 0.481 nan 8.210 nan 0.000 0.434 321 K N 4.218 124.800 120.400 0.303 0.000 2.484 321 K HA 0.168 4.491 4.320 0.006 0.000 0.280 321 K C -0.543 176.260 176.600 0.337 0.000 1.013 321 K CA -0.200 56.248 56.287 0.268 0.000 1.029 321 K CB 0.662 33.305 32.500 0.238 0.000 0.902 321 K HN 0.322 nan 8.250 nan 0.000 0.481 322 V N 6.504 126.532 119.914 0.190 0.000 2.479 322 V HA 0.050 4.173 4.120 0.006 0.000 0.281 322 V C -1.851 174.391 176.094 0.248 0.000 1.031 322 V CA -1.461 60.966 62.300 0.211 0.000 1.038 322 V CB 0.211 31.998 31.823 -0.060 0.000 0.981 322 V HN 0.699 nan 8.190 nan 0.000 0.478 323 P HA 0.119 nan 4.420 nan 0.000 0.269 323 P C -0.319 177.055 177.300 0.123 0.000 1.215 323 P CA -0.346 62.861 63.100 0.178 0.000 0.780 323 P CB 0.296 32.067 31.700 0.119 0.000 0.898 324 Q N 1.243 121.088 119.800 0.075 0.000 2.308 324 Q HA 0.174 4.517 4.340 0.006 0.000 0.313 324 Q C 1.282 177.312 176.000 0.050 0.000 1.075 324 Q CA 1.132 56.968 55.803 0.054 0.000 0.995 324 Q CB -0.529 28.229 28.738 0.032 0.000 1.107 324 Q HN 0.886 nan 8.270 nan 0.000 0.380 325 G N 1.270 110.100 108.800 0.050 0.000 2.179 325 G HA2 -0.281 3.682 3.960 0.006 0.000 0.260 325 G HA3 -0.281 3.682 3.960 0.006 0.000 0.260 325 G C 0.020 174.953 174.900 0.055 0.000 0.977 325 G CA 0.116 45.240 45.100 0.041 0.000 0.641 325 G HN 0.771 nan 8.290 nan 0.000 0.533 326 V N -0.016 119.955 119.914 0.094 0.000 2.427 326 V HA 0.683 4.807 4.120 0.006 0.000 0.286 326 V C -0.207 175.966 176.094 0.133 0.000 1.034 326 V CA -0.595 61.783 62.300 0.130 0.000 0.893 326 V CB 1.860 33.810 31.823 0.212 0.000 0.982 326 V HN 0.208 nan 8.190 nan 0.000 0.452 327 D N 7.654 128.106 120.400 0.087 0.000 2.352 327 D HA 0.068 4.712 4.640 0.006 0.000 0.245 327 D C 1.116 177.448 176.300 0.054 0.000 1.224 327 D CA -0.431 53.578 54.000 0.014 0.000 0.879 327 D CB 0.604 41.376 40.800 -0.047 0.000 1.057 327 D HN 0.863 nan 8.370 nan 0.000 0.491 328 W N 4.820 126.134 121.300 0.024 0.000 2.363 328 W HA -0.163 4.500 4.660 0.006 0.000 0.296 328 W C 1.252 177.877 176.519 0.178 0.000 1.212 328 W CA 0.144 57.495 57.345 0.010 0.000 1.260 328 W CB -0.829 28.322 29.460 -0.514 0.000 1.131 328 W HN 0.388 nan 8.180 nan 0.000 0.530 329 L N 1.791 122.303 121.223 -1.184 0.000 2.056 329 L HA -0.176 4.167 4.340 0.006 0.000 0.207 329 L C 2.844 179.515 176.870 -0.332 0.000 1.078 329 L CA 2.041 56.188 54.840 -1.155 0.000 0.749 329 L CB -0.509 40.785 42.059 -1.276 0.000 0.901 329 L HN -0.170 nan 8.230 nan 0.000 0.433 330 K N 0.187 120.462 120.400 -0.208 0.000 2.057 330 K HA -0.102 4.221 4.320 0.006 0.000 0.207 330 K C 2.063 178.710 176.600 0.079 0.000 1.049 330 K CA 1.559 57.819 56.287 -0.045 0.000 0.931 330 K CB -0.449 32.030 32.500 -0.035 0.000 0.714 330 K HN 0.503 nan 8.250 nan 0.000 0.440 331 A N 0.576 123.484 122.820 0.147 0.000 1.877 331 A HA -0.133 4.190 4.320 0.006 0.000 0.216 331 A C 2.346 180.094 177.584 0.273 0.000 1.186 331 A CA 2.113 54.276 52.037 0.210 0.000 0.620 331 A CB -1.140 18.032 19.000 0.287 0.000 0.822 331 A HN 0.362 nan 8.150 nan 0.000 0.443 332 A N -0.630 122.398 122.820 0.347 0.000 1.892 332 A HA -0.283 4.041 4.320 0.006 0.000 0.218 332 A C 2.136 179.844 177.584 0.208 0.000 1.188 332 A CA 1.934 54.164 52.037 0.321 0.000 0.631 332 A CB -0.714 18.535 19.000 0.414 0.000 0.822 332 A HN 0.681 nan 8.150 nan 0.000 0.447 333 Q N -2.153 117.730 119.800 0.139 0.000 2.050 333 Q HA -0.217 4.126 4.340 0.006 0.000 0.202 333 Q C 2.051 178.118 176.000 0.113 0.000 0.980 333 Q CA 1.846 57.705 55.803 0.093 0.000 0.840 333 Q CB -0.411 28.352 28.738 0.041 0.000 0.898 333 Q HN 0.831 nan 8.270 nan 0.000 0.424 334 Y N 0.938 121.260 120.300 0.037 0.000 2.114 334 Y HA -0.314 4.239 4.550 0.006 0.000 0.282 334 Y C 2.245 178.177 175.900 0.054 0.000 1.165 334 Y CA 1.624 59.741 58.100 0.029 0.000 1.148 334 Y CB -0.296 38.182 38.460 0.030 0.000 0.972 334 Y HN 0.115 nan 8.280 nan 0.000 0.504 335 A N -0.334 122.650 122.820 0.274 0.000 1.930 335 A HA -0.201 4.123 4.320 0.006 0.000 0.217 335 A C 2.204 179.877 177.584 0.149 0.000 1.175 335 A CA 1.877 54.073 52.037 0.265 0.000 0.627 335 A CB -0.791 18.375 19.000 0.277 0.000 0.815 335 A HN 0.599 nan 8.150 nan 0.000 0.443 336 M N -0.387 119.274 119.600 0.102 0.000 2.156 336 M HA 0.003 4.486 4.480 0.006 0.000 0.264 336 M C 1.697 177.992 176.300 -0.009 0.000 1.067 336 M CA 1.837 57.176 55.300 0.065 0.000 1.131 336 M CB -0.373 32.271 32.600 0.074 0.000 1.368 336 M HN 0.249 nan 8.290 nan 0.000 0.416 337 K N -0.958 119.399 120.400 -0.071 0.000 2.097 337 K HA -0.072 4.251 4.320 0.006 0.000 0.205 337 K C 2.077 178.535 176.600 -0.236 0.000 1.050 337 K CA 1.804 58.009 56.287 -0.137 0.000 0.938 337 K CB -0.503 31.906 32.500 -0.151 0.000 0.718 337 K HN 0.587 nan 8.250 nan 0.000 0.442 338 T N -2.119 112.203 114.554 -0.387 0.000 3.009 338 T HA -0.016 4.337 4.350 0.006 0.000 0.258 338 T C 1.260 175.604 174.700 -0.593 0.000 1.063 338 T CA 0.629 62.363 62.100 -0.610 0.000 1.139 338 T CB 0.002 68.297 68.868 -0.954 0.000 0.890 338 T HN 0.258 nan 8.240 nan 0.000 0.471 339 Y N -0.016 120.236 120.300 -0.081 0.000 2.471 339 Y HA 0.534 5.088 4.550 0.006 0.000 0.249 339 Y C 0.893 176.785 175.900 -0.012 0.000 1.116 339 Y CA -0.811 57.270 58.100 -0.032 0.000 1.240 339 Y CB 0.626 39.082 38.460 -0.007 0.000 1.251 339 Y HN -0.039 nan 8.280 nan 0.000 0.527 340 L N 1.052 122.339 121.223 0.108 0.000 3.843 340 L HA -0.199 4.145 4.340 0.006 0.000 0.411 340 L C -0.354 176.577 176.870 0.102 0.000 1.205 340 L CA 0.304 55.192 54.840 0.081 0.000 0.945 340 L CB -1.413 40.680 42.059 0.058 0.000 1.929 340 L HN 0.170 nan 8.230 nan 0.000 0.934 341 V N -1.005 118.990 119.914 0.136 0.000 2.459 341 V HA 0.492 4.616 4.120 0.006 0.000 0.295 341 V C 0.389 176.552 176.094 0.114 0.000 1.029 341 V CA -0.425 61.940 62.300 0.109 0.000 0.874 341 V CB 1.976 33.846 31.823 0.078 0.000 0.985 341 V HN 0.281 nan 8.190 nan 0.000 0.438 342 E N 5.419 125.676 120.200 0.095 0.000 2.194 342 E HA 0.484 4.837 4.350 0.006 0.000 0.284 342 E C -0.743 175.926 176.600 0.115 0.000 1.035 342 E CA -0.611 55.856 56.400 0.111 0.000 0.836 342 E CB 1.122 30.879 29.700 0.094 0.000 1.070 342 E HN 0.836 nan 8.360 nan 0.000 0.401 343 I N 0.984 121.653 120.570 0.165 0.000 2.646 343 I HA 0.520 4.693 4.170 0.006 0.000 0.299 343 I C -0.664 175.616 176.117 0.273 0.000 1.036 343 I CA -0.489 60.918 61.300 0.179 0.000 1.074 343 I CB 2.355 40.467 38.000 0.186 0.000 1.258 343 I HN 0.149 nan 8.210 nan 0.000 0.430 344 S N 2.435 118.280 115.700 0.241 0.000 2.664 344 S HA 0.853 5.326 4.470 0.006 0.000 0.304 344 S C 0.263 174.948 174.600 0.141 0.000 1.099 344 S CA -0.311 58.017 58.200 0.213 0.000 1.003 344 S CB 1.605 64.859 63.200 0.089 0.000 1.092 344 S HN 1.076 nan 8.310 nan 0.000 0.525 345 G N 0.262 108.917 108.800 -0.243 0.000 2.582 345 G HA2 0.601 4.565 3.960 0.006 0.000 0.232 345 G HA3 0.601 4.565 3.960 0.006 0.000 0.232 345 G C 0.348 174.855 174.900 -0.655 0.000 1.458 345 G CA -0.226 44.248 45.100 -1.043 0.000 1.062 345 G HN 0.825 nan 8.290 nan 0.000 0.566 346 G N -1.862 106.472 108.800 -0.777 0.000 2.532 346 G HA2 0.540 4.504 3.960 0.006 0.000 0.291 346 G HA3 0.540 4.504 3.960 0.006 0.000 0.291 346 G C -1.213 173.467 174.900 -0.367 0.000 1.349 346 G CA -0.646 44.165 45.100 -0.483 0.000 1.038 346 G HN 0.613 nan 8.290 nan 0.000 0.518 347 L N -0.514 120.518 121.223 -0.319 0.000 2.493 347 L HA 0.517 4.860 4.340 0.006 0.000 0.265 347 L C 0.967 177.628 176.870 -0.347 0.000 0.954 347 L CA 0.417 55.049 54.840 -0.347 0.000 0.844 347 L CB 1.422 43.268 42.059 -0.354 0.000 1.302 347 L HN 1.199 nan 8.230 nan 0.000 0.405 348 G N 5.258 113.842 108.800 -0.360 0.000 2.634 348 G HA2 -0.300 3.664 3.960 0.006 0.000 0.318 348 G HA3 -0.300 3.664 3.960 0.006 0.000 0.318 348 G C -1.502 173.343 174.900 -0.091 0.000 1.207 348 G CA 0.386 45.381 45.100 -0.175 0.000 0.987 348 G HN 0.545 nan 8.290 nan 0.000 0.547 349 P HA -0.032 nan 4.420 nan 0.000 0.222 349 P C 1.602 178.864 177.300 -0.064 0.000 1.147 349 P CA 2.926 66.023 63.100 -0.005 0.000 0.790 349 P CB -0.417 31.327 31.700 0.074 0.000 0.780 350 T N -3.922 110.536 114.554 -0.159 0.000 3.122 350 T HA 0.472 4.825 4.350 0.006 0.000 0.250 350 T C 0.869 175.401 174.700 -0.281 0.000 1.067 350 T CA -0.361 61.580 62.100 -0.265 0.000 0.966 350 T CB -0.568 68.026 68.868 -0.457 0.000 1.002 350 T HN 0.082 nan 8.240 nan 0.000 0.542 351 A N 0.707 123.392 122.820 -0.225 0.000 2.524 351 A HA 0.536 4.860 4.320 0.006 0.000 0.250 351 A C 1.761 179.224 177.584 -0.203 0.000 1.078 351 A CA 0.235 52.129 52.037 -0.238 0.000 0.761 351 A CB -1.093 17.818 19.000 -0.148 0.000 1.012 351 A HN 1.438 nan 8.150 nan 0.000 0.500 352 G N 1.644 110.254 108.800 -0.316 0.000 2.189 352 G HA2 -0.331 3.632 3.960 0.006 0.000 0.267 352 G HA3 -0.331 3.632 3.960 0.006 0.000 0.267 352 G C 0.696 175.480 174.900 -0.193 0.000 0.975 352 G CA 1.032 46.022 45.100 -0.184 0.000 0.644 352 G HN 0.838 nan 8.290 nan 0.000 0.537 353 Q N -0.921 118.726 119.800 -0.256 0.000 2.396 353 Q HA 0.435 4.778 4.340 0.006 0.000 0.220 353 Q C 1.077 176.953 176.000 -0.205 0.000 0.900 353 Q CA 1.119 56.828 55.803 -0.158 0.000 0.925 353 Q CB 1.191 29.872 28.738 -0.095 0.000 1.065 353 Q HN 1.072 nan 8.270 nan 0.000 0.535 354 V N -2.841 116.846 119.914 -0.377 0.000 3.078 354 V HA 0.579 4.703 4.120 0.006 0.000 0.311 354 V C -1.062 174.747 176.094 -0.476 0.000 1.138 354 V CA -1.219 60.888 62.300 -0.323 0.000 1.007 354 V CB 1.383 33.012 31.823 -0.323 0.000 1.045 354 V HN -0.033 nan 8.190 nan 0.000 0.432 355 F N 1.077 120.979 119.950 -0.081 0.000 2.377 355 F HA 0.772 5.302 4.527 0.006 0.000 0.328 355 F C 0.889 176.599 175.800 -0.149 0.000 1.094 355 F CA -0.538 57.416 58.000 -0.076 0.000 1.093 355 F CB 1.589 40.634 39.000 0.075 0.000 1.214 355 F HN 0.385 nan 8.300 nan 0.000 0.518 356 R N 2.741 123.283 120.500 0.069 0.000 2.502 356 R HA 0.540 4.883 4.340 0.006 0.000 0.300 356 R C -1.468 174.816 176.300 -0.027 0.000 0.984 356 R CA -0.619 55.471 56.100 -0.017 0.000 0.882 356 R CB 1.937 32.210 30.300 -0.046 0.000 1.180 356 R HN 0.587 nan 8.270 nan 0.000 0.444 357 I N 1.886 122.407 120.570 -0.082 0.000 2.339 357 I HA 0.312 4.486 4.170 0.006 0.000 0.290 357 I C 0.691 176.778 176.117 -0.050 0.000 0.994 357 I CA -0.535 60.703 61.300 -0.104 0.000 1.191 357 I CB 1.998 39.865 38.000 -0.222 0.000 1.343 357 I HN 0.650 nan 8.210 nan 0.000 0.458 358 G N 7.177 115.964 108.800 -0.023 0.000 2.356 358 G HA2 0.619 4.583 3.960 0.006 0.000 0.298 358 G HA3 0.619 4.583 3.960 0.006 0.000 0.298 358 G C -0.647 174.249 174.900 -0.007 0.000 1.145 358 G CA -0.423 44.678 45.100 0.000 0.000 0.850 358 G HN 0.502 nan 8.290 nan 0.000 0.487 359 L N 2.873 124.103 121.223 0.011 0.000 2.366 359 L HA 0.475 4.818 4.340 0.006 0.000 0.266 359 L C -0.236 176.699 176.870 0.109 0.000 1.010 359 L CA -0.139 54.705 54.840 0.008 0.000 0.879 359 L CB 0.978 43.013 42.059 -0.039 0.000 1.228 359 L HN 0.356 nan 8.230 nan 0.000 0.439 360 M N 1.542 121.203 119.600 0.102 0.000 2.267 360 M HA 0.502 4.986 4.480 0.006 0.000 0.289 360 M C 0.789 177.198 176.300 0.183 0.000 1.043 360 M CA -0.269 55.152 55.300 0.201 0.000 0.928 360 M CB 2.257 34.914 32.600 0.096 0.000 1.613 360 M HN 0.636 nan 8.290 nan 0.000 0.450 361 G N 1.747 110.770 108.800 0.371 0.000 2.634 361 G HA2 -0.304 3.659 3.960 0.006 0.000 0.318 361 G HA3 -0.304 3.659 3.960 0.006 0.000 0.318 361 G C 0.661 175.590 174.900 0.049 0.000 1.207 361 G CA 0.485 45.694 45.100 0.183 0.000 0.987 361 G HN 0.664 nan 8.290 nan 0.000 0.547 362 Q N 0.849 120.670 119.800 0.034 0.000 2.297 362 Q HA -0.069 4.275 4.340 0.006 0.000 0.208 362 Q C 2.095 178.084 176.000 -0.018 0.000 0.981 362 Q CA 1.656 57.462 55.803 0.006 0.000 0.876 362 Q CB -0.259 28.488 28.738 0.015 0.000 0.921 362 Q HN 0.633 nan 8.270 nan 0.000 0.446 363 N N -0.257 118.434 118.700 -0.016 0.000 2.280 363 N HA 0.086 4.830 4.740 0.006 0.000 0.192 363 N C -0.178 175.286 175.510 -0.077 0.000 1.109 363 N CA 0.210 53.240 53.050 -0.033 0.000 0.855 363 N CB 0.593 39.074 38.487 -0.011 0.000 0.974 363 N HN 0.042 nan 8.380 nan 0.000 0.482 364 A N 1.031 123.770 122.820 -0.136 0.000 3.078 364 A HA 0.405 4.729 4.320 0.006 0.000 0.279 364 A C 0.408 177.865 177.584 -0.212 0.000 1.594 364 A CA -0.354 51.532 52.037 -0.252 0.000 1.301 364 A CB -0.706 17.916 19.000 -0.630 0.000 1.162 364 A HN 0.156 nan 8.150 nan 0.000 0.585 365 T N -3.288 111.185 114.554 -0.136 0.000 2.883 365 T HA 0.481 4.834 4.350 0.006 0.000 0.296 365 T C 1.169 175.816 174.700 -0.089 0.000 1.117 365 T CA 0.202 62.240 62.100 -0.104 0.000 1.006 365 T CB 1.093 69.917 68.868 -0.073 0.000 1.191 365 T HN 0.596 nan 8.240 nan 0.000 0.508 366 T N -0.641 113.868 114.554 -0.074 0.000 2.788 366 T HA -0.114 4.239 4.350 0.006 0.000 0.268 366 T C 1.417 176.084 174.700 -0.055 0.000 1.044 366 T CA 1.578 63.640 62.100 -0.063 0.000 1.139 366 T CB -0.682 68.156 68.868 -0.050 0.000 0.867 366 T HN 0.675 nan 8.240 nan 0.000 0.454 367 E N 1.199 121.370 120.200 -0.048 0.000 2.077 367 E HA 0.002 4.356 4.350 0.006 0.000 0.193 367 E C 2.555 179.126 176.600 -0.048 0.000 0.989 367 E CA 1.072 57.447 56.400 -0.042 0.000 0.800 367 E CB -0.221 29.459 29.700 -0.034 0.000 0.746 367 E HN 0.535 nan 8.360 nan 0.000 0.452 368 R N -0.119 120.349 120.500 -0.053 0.000 2.119 368 R HA 0.008 4.352 4.340 0.006 0.000 0.222 368 R C 2.264 178.525 176.300 -0.065 0.000 1.088 368 R CA 0.680 56.748 56.100 -0.055 0.000 0.984 368 R CB -0.184 30.086 30.300 -0.050 0.000 0.884 368 R HN 0.059 nan 8.270 nan 0.000 0.447 369 V N 1.652 121.522 119.914 -0.074 0.000 2.295 369 V HA -0.254 3.870 4.120 0.006 0.000 0.246 369 V C 1.468 177.521 176.094 -0.068 0.000 1.049 369 V CA 1.994 64.244 62.300 -0.083 0.000 1.024 369 V CB -0.370 31.397 31.823 -0.095 0.000 0.648 369 V HN 0.246 nan 8.190 nan 0.000 0.447 370 D N -0.509 119.857 120.400 -0.057 0.000 2.144 370 D HA -0.154 4.489 4.640 0.006 0.000 0.200 370 D C 2.279 178.547 176.300 -0.054 0.000 0.978 370 D CA 1.068 55.041 54.000 -0.046 0.000 0.833 370 D CB -0.282 40.496 40.800 -0.037 0.000 0.961 370 D HN 0.222 nan 8.370 nan 0.000 0.470 371 R N 0.938 121.399 120.500 -0.065 0.000 2.070 371 R HA -0.068 4.275 4.340 0.006 0.000 0.233 371 R C 2.103 178.347 176.300 -0.094 0.000 1.137 371 R CA 1.024 57.070 56.100 -0.090 0.000 0.945 371 R CB -1.052 29.198 30.300 -0.082 0.000 0.845 371 R HN 0.094 nan 8.270 nan 0.000 0.430 372 V N 0.351 120.223 119.914 -0.071 0.000 2.427 372 V HA -0.139 3.985 4.120 0.006 0.000 0.248 372 V C 2.160 178.237 176.094 -0.027 0.000 1.051 372 V CA 1.707 63.973 62.300 -0.056 0.000 1.048 372 V CB -0.275 31.504 31.823 -0.072 0.000 0.666 372 V HN 0.380 nan 8.190 nan 0.000 0.456 373 L N -0.227 120.975 121.223 -0.034 0.000 2.017 373 L HA -0.217 4.127 4.340 0.006 0.000 0.208 373 L C 2.713 179.607 176.870 0.040 0.000 1.073 373 L CA 2.272 57.119 54.840 0.012 0.000 0.745 373 L CB -0.687 41.373 42.059 0.001 0.000 0.894 373 L HN 0.430 nan 8.230 nan 0.000 0.432 374 Q N 0.091 119.883 119.800 -0.013 0.000 2.020 374 Q HA -0.222 4.121 4.340 0.006 0.000 0.202 374 Q C 2.302 178.275 176.000 -0.045 0.000 0.982 374 Q CA 2.632 58.415 55.803 -0.033 0.000 0.838 374 Q CB -0.298 28.391 28.738 -0.081 0.000 0.899 374 Q HN 0.448 nan 8.270 nan 0.000 0.423 375 V N 0.131 119.985 119.914 -0.101 0.000 2.453 375 V HA -0.169 3.954 4.120 0.006 0.000 0.247 375 V C 2.174 178.310 176.094 0.071 0.000 1.048 375 V CA 1.843 64.102 62.300 -0.069 0.000 1.049 375 V CB -0.906 30.792 31.823 -0.208 0.000 0.672 375 V HN 0.417 nan 8.190 nan 0.000 0.457 376 F N 1.734 121.619 119.950 -0.108 0.000 2.069 376 F HA -0.166 4.364 4.527 0.006 0.000 0.298 376 F C 2.489 178.196 175.800 -0.155 0.000 1.113 376 F CA 2.566 60.448 58.000 -0.196 0.000 1.214 376 F CB -0.586 38.225 39.000 -0.315 0.000 0.978 376 F HN 0.246 nan 8.300 nan 0.000 0.474 377 Q N -0.091 119.612 119.800 -0.162 0.000 2.084 377 Q HA -0.222 4.121 4.340 0.006 0.000 0.202 377 Q C 2.187 178.131 176.000 -0.094 0.000 0.978 377 Q CA 1.966 57.700 55.803 -0.115 0.000 0.844 377 Q CB -0.377 28.403 28.738 0.070 0.000 0.898 377 Q HN 0.588 nan 8.270 nan 0.000 0.426 378 E N 0.434 120.619 120.200 -0.024 0.000 2.077 378 E HA -0.180 4.173 4.350 0.006 0.000 0.193 378 E C 1.999 178.550 176.600 -0.082 0.000 0.989 378 E CA 0.942 57.359 56.400 0.028 0.000 0.800 378 E CB -0.103 29.720 29.700 0.205 0.000 0.746 378 E HN 0.344 nan 8.360 nan 0.000 0.452 379 A N 0.876 123.664 122.820 -0.053 0.000 1.898 379 A HA -0.128 4.196 4.320 0.006 0.000 0.216 379 A C 2.485 179.909 177.584 -0.267 0.000 1.181 379 A CA 1.099 53.057 52.037 -0.132 0.000 0.620 379 A CB -0.575 18.477 19.000 0.088 0.000 0.819 379 A HN 0.107 nan 8.150 nan 0.000 0.442 380 V N -0.111 119.609 119.914 -0.323 0.000 2.358 380 V HA -0.221 3.902 4.120 0.006 0.000 0.246 380 V C 3.048 179.058 176.094 -0.140 0.000 1.047 380 V CA 1.843 64.007 62.300 -0.226 0.000 1.035 380 V CB -1.231 30.428 31.823 -0.272 0.000 0.658 380 V HN 0.601 nan 8.190 nan 0.000 0.452 381 A N 0.073 122.806 122.820 -0.144 0.000 1.940 381 A HA -0.129 4.195 4.320 0.006 0.000 0.219 381 A C 2.400 179.888 177.584 -0.161 0.000 1.176 381 A CA 2.045 54.014 52.037 -0.114 0.000 0.631 381 A CB -0.702 18.251 19.000 -0.079 0.000 0.814 381 A HN 0.578 nan 8.150 nan 0.000 0.446 382 A N -0.293 122.352 122.820 -0.291 0.000 1.969 382 A HA 0.042 4.366 4.320 0.006 0.000 0.218 382 A C 2.088 179.516 177.584 -0.259 0.000 1.169 382 A CA 1.970 53.767 52.037 -0.400 0.000 0.635 382 A CB -0.799 17.583 19.000 -1.030 0.000 0.810 382 A HN 1.215 nan 8.150 nan 0.000 0.445 383 V N -2.901 116.897 119.914 -0.192 0.000 3.621 383 V HA 0.252 4.376 4.120 0.006 0.000 0.285 383 V C 0.627 176.695 176.094 -0.043 0.000 1.346 383 V CA 0.480 62.726 62.300 -0.090 0.000 1.104 383 V CB -0.653 31.145 31.823 -0.042 0.000 0.913 383 V HN 0.427 nan 8.190 nan 0.000 0.432 384 K N 1.541 121.912 120.400 -0.048 0.000 2.095 384 K HA 0.529 4.853 4.320 0.006 0.000 0.252 384 K C -2.223 174.358 176.600 -0.032 0.000 0.977 384 K CA -1.485 54.787 56.287 -0.025 0.000 0.900 384 K CB 1.088 33.575 32.500 -0.022 0.000 1.060 384 K HN 0.185 nan 8.250 nan 0.000 0.449 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 385 P CB 0.000 31.691 31.700 -0.016 0.000 0.726