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 2d63_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITTAPA DPILGLADLL RADERPGKID LGMGVYNDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRVN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.238 176.300 -0.104 0.000 1.140 5 M CA 0.000 55.132 55.300 -0.280 0.000 0.988 5 M CB 0.000 32.349 32.600 -0.419 0.000 1.302 6 F N 0.909 120.857 119.950 -0.003 0.000 2.695 6 F HA 0.387 4.925 4.527 0.019 0.000 0.303 6 F C 1.448 177.246 175.800 -0.003 0.000 1.091 6 F CA 0.154 58.153 58.000 -0.003 0.000 1.300 6 F CB -0.561 38.438 39.000 -0.003 0.000 1.071 6 F HN 0.105 nan 8.300 nan 0.000 0.578 7 E N 0.884 121.157 120.200 0.122 0.000 2.070 7 E HA -0.242 4.119 4.350 0.018 0.000 0.197 7 E C 1.139 177.778 176.600 0.066 0.000 1.004 7 E CA 1.799 58.242 56.400 0.073 0.000 0.805 7 E CB -0.438 29.279 29.700 0.029 0.000 0.744 7 E HN 0.278 nan 8.360 nan 0.000 0.451 8 N N -0.295 118.443 118.700 0.063 0.000 2.268 8 N HA 0.161 4.912 4.740 0.018 0.000 0.204 8 N C -0.467 175.071 175.510 0.047 0.000 1.124 8 N CA -0.038 53.039 53.050 0.046 0.000 0.838 8 N CB 0.254 38.760 38.487 0.032 0.000 0.994 8 N HN 0.104 nan 8.380 nan 0.000 0.489 9 I N 0.455 121.065 120.570 0.067 0.000 2.710 9 I HA -0.078 4.103 4.170 0.018 0.000 0.286 9 I C 1.027 177.155 176.117 0.018 0.000 1.181 9 I CA 0.373 61.699 61.300 0.043 0.000 1.430 9 I CB 0.586 38.607 38.000 0.034 0.000 1.367 9 I HN 0.042 nan 8.210 nan 0.000 0.577 10 T N 4.682 119.240 114.554 0.006 0.000 2.909 10 T HA 0.185 4.546 4.350 0.018 0.000 0.289 10 T C 0.121 174.814 174.700 -0.012 0.000 1.005 10 T CA -0.513 61.586 62.100 -0.001 0.000 1.084 10 T CB 0.557 69.423 68.868 -0.003 0.000 0.975 10 T HN 0.625 nan 8.240 nan 0.000 0.509 11 T N 4.236 118.783 114.554 -0.012 0.000 2.853 11 T HA 0.445 4.806 4.350 0.018 0.000 0.298 11 T C 0.453 175.140 174.700 -0.021 0.000 0.978 11 T CA -0.366 61.723 62.100 -0.018 0.000 1.152 11 T CB 0.267 69.126 68.868 -0.014 0.000 0.914 11 T HN 0.849 nan 8.240 nan 0.000 0.539 12 A N 5.536 128.339 122.820 -0.028 0.000 2.462 12 A HA 0.486 4.817 4.320 0.018 0.000 0.243 12 A C -1.781 175.786 177.584 -0.029 0.000 1.076 12 A CA -1.214 50.804 52.037 -0.031 0.000 0.773 12 A CB -0.489 18.488 19.000 -0.038 0.000 1.010 12 A HN 0.588 nan 8.150 nan 0.000 0.493 13 P HA 0.414 nan 4.420 nan 0.000 0.271 13 P C -0.154 177.126 177.300 -0.034 0.000 1.218 13 P CA -0.023 63.059 63.100 -0.029 0.000 0.780 13 P CB 0.812 32.494 31.700 -0.030 0.000 0.901 14 A N 1.840 124.643 122.820 -0.028 0.000 2.445 14 A HA 0.107 4.438 4.320 0.018 0.000 0.242 14 A C 0.379 177.938 177.584 -0.041 0.000 1.075 14 A CA -0.217 51.802 52.037 -0.030 0.000 0.777 14 A CB -0.093 18.896 19.000 -0.017 0.000 1.013 14 A HN 0.618 nan 8.150 nan 0.000 0.493 15 D N 2.728 123.098 120.400 -0.050 0.000 2.351 15 D HA 0.142 4.793 4.640 0.018 0.000 0.251 15 D C -1.294 174.970 176.300 -0.060 0.000 1.137 15 D CA -1.375 52.581 54.000 -0.074 0.000 0.879 15 D CB 1.172 41.919 40.800 -0.088 0.000 1.181 15 D HN 0.278 nan 8.370 nan 0.000 0.448 16 P HA -0.110 nan 4.420 nan 0.000 0.221 16 P C 1.405 178.683 177.300 -0.035 0.000 1.145 16 P CA 0.973 64.044 63.100 -0.049 0.000 0.795 16 P CB 0.612 32.275 31.700 -0.061 0.000 0.775 17 I N -1.553 118.982 120.570 -0.058 0.000 3.132 17 I HA -0.006 4.175 4.170 0.018 0.000 0.255 17 I C 2.508 178.622 176.117 -0.005 0.000 1.118 17 I CA 0.175 61.461 61.300 -0.023 0.000 1.463 17 I CB -0.395 37.584 38.000 -0.035 0.000 1.356 17 I HN -0.255 nan 8.210 nan 0.000 0.463 18 L N 0.986 122.192 121.223 -0.028 0.000 2.191 18 L HA -0.083 4.268 4.340 0.018 0.000 0.212 18 L C 2.470 179.332 176.870 -0.014 0.000 1.103 18 L CA 1.405 56.235 54.840 -0.017 0.000 0.769 18 L CB -0.990 41.050 42.059 -0.031 0.000 0.908 18 L HN 0.355 nan 8.230 nan 0.000 0.438 19 G N -0.056 108.735 108.800 -0.016 0.000 2.509 19 G HA2 -0.137 3.834 3.960 0.018 0.000 0.218 19 G HA3 -0.137 3.834 3.960 0.018 0.000 0.218 19 G C 1.626 176.536 174.900 0.017 0.000 1.124 19 G CA 0.100 45.197 45.100 -0.005 0.000 0.776 19 G HN 0.241 nan 8.290 nan 0.000 0.547 20 L N 0.418 121.660 121.223 0.031 0.000 2.191 20 L HA -0.054 4.297 4.340 0.018 0.000 0.212 20 L C 3.311 180.179 176.870 -0.003 0.000 1.103 20 L CA 0.755 55.635 54.840 0.066 0.000 0.769 20 L CB -0.267 41.848 42.059 0.093 0.000 0.908 20 L HN 0.314 nan 8.230 nan 0.000 0.438 21 A N 0.039 122.845 122.820 -0.023 0.000 1.877 21 A HA -0.229 4.102 4.320 0.018 0.000 0.216 21 A C 1.940 179.489 177.584 -0.059 0.000 1.186 21 A CA 1.911 53.915 52.037 -0.055 0.000 0.620 21 A CB -0.446 18.530 19.000 -0.039 0.000 0.822 21 A HN 0.360 nan 8.150 nan 0.000 0.443 22 D N 0.202 120.583 120.400 -0.030 0.000 2.117 22 D HA -0.125 4.526 4.640 0.018 0.000 0.197 22 D C 2.013 178.302 176.300 -0.018 0.000 0.987 22 D CA 1.205 55.191 54.000 -0.023 0.000 0.829 22 D CB -0.382 40.412 40.800 -0.011 0.000 0.961 22 D HN 0.462 nan 8.370 nan 0.000 0.460 23 L N 0.453 121.682 121.223 0.010 0.000 2.046 23 L HA -0.142 4.209 4.340 0.018 0.000 0.208 23 L C 2.679 179.530 176.870 -0.033 0.000 1.077 23 L CA 0.632 55.509 54.840 0.063 0.000 0.747 23 L CB -0.419 41.765 42.059 0.210 0.000 0.896 23 L HN 0.019 nan 8.230 nan 0.000 0.432 24 L N -0.528 120.562 121.223 -0.223 0.000 2.131 24 L HA -0.226 4.125 4.340 0.018 0.000 0.210 24 L C 2.826 179.576 176.870 -0.199 0.000 1.092 24 L CA 0.908 55.492 54.840 -0.426 0.000 0.759 24 L CB -0.323 41.465 42.059 -0.453 0.000 0.903 24 L HN 0.218 nan 8.230 nan 0.000 0.435 25 R N 0.281 120.711 120.500 -0.117 0.000 2.070 25 R HA -0.131 4.220 4.340 0.018 0.000 0.233 25 R C 2.266 178.539 176.300 -0.045 0.000 1.137 25 R CA 1.745 57.802 56.100 -0.070 0.000 0.945 25 R CB -0.578 29.693 30.300 -0.049 0.000 0.845 25 R HN 0.309 nan 8.270 nan 0.000 0.430 26 A N 0.340 123.145 122.820 -0.025 0.000 1.930 26 A HA -0.102 4.229 4.320 0.018 0.000 0.217 26 A C 0.689 178.277 177.584 0.008 0.000 1.175 26 A CA 1.049 53.084 52.037 -0.003 0.000 0.627 26 A CB -0.625 18.383 19.000 0.013 0.000 0.815 26 A HN 0.410 nan 8.150 nan 0.000 0.443 27 D N 0.840 121.249 120.400 0.014 0.000 2.389 27 D HA 0.001 4.652 4.640 0.018 0.000 0.263 27 D C 1.069 177.377 176.300 0.013 0.000 1.255 27 D CA 0.415 54.441 54.000 0.044 0.000 0.914 27 D CB 0.447 41.302 40.800 0.092 0.000 1.116 27 D HN 0.682 nan 8.370 nan 0.000 0.502 28 E N 3.125 123.336 120.200 0.018 0.000 2.435 28 E HA -0.015 4.346 4.350 0.018 0.000 0.195 28 E C 0.332 176.939 176.600 0.013 0.000 1.029 28 E CA -0.154 56.251 56.400 0.008 0.000 0.865 28 E CB 0.206 29.910 29.700 0.007 0.000 0.833 28 E HN 0.311 nan 8.360 nan 0.000 0.510 29 R N 1.815 122.331 120.500 0.027 0.000 2.698 29 R HA 0.034 4.385 4.340 0.018 0.000 0.266 29 R C -1.606 174.710 176.300 0.026 0.000 1.026 29 R CA -0.936 55.182 56.100 0.031 0.000 1.102 29 R CB 0.031 30.362 30.300 0.052 0.000 0.978 29 R HN 0.036 nan 8.270 nan 0.000 0.436 30 P HA -0.122 nan 4.420 nan 0.000 0.202 30 P C 0.565 177.878 177.300 0.022 0.000 1.171 30 P CA 0.980 64.091 63.100 0.018 0.000 0.925 30 P CB -0.013 31.697 31.700 0.018 0.000 0.760 31 G N 0.647 109.467 108.800 0.033 0.000 3.353 31 G HA2 0.032 4.003 3.960 0.018 0.000 0.247 31 G HA3 0.032 4.003 3.960 0.018 0.000 0.247 31 G C -0.180 174.754 174.900 0.056 0.000 1.025 31 G CA -0.218 44.905 45.100 0.037 0.000 1.863 31 G HN 0.218 nan 8.290 nan 0.000 0.635 32 K N 0.137 120.570 120.400 0.055 0.000 2.355 32 K HA 0.306 4.637 4.320 0.018 0.000 0.270 32 K C -0.123 176.517 176.600 0.067 0.000 1.003 32 K CA 0.243 56.585 56.287 0.092 0.000 0.957 32 K CB 1.359 33.885 32.500 0.043 0.000 0.939 32 K HN 0.167 nan 8.250 nan 0.000 0.482 33 I N 2.010 122.651 120.570 0.119 0.000 2.411 33 I HA 0.054 4.235 4.170 0.018 0.000 0.284 33 I C -0.590 175.583 176.117 0.093 0.000 1.012 33 I CA -0.792 60.551 61.300 0.071 0.000 1.119 33 I CB 1.477 39.513 38.000 0.060 0.000 1.261 33 I HN 0.536 nan 8.210 nan 0.000 0.448 34 D N 7.964 128.373 120.400 0.015 0.000 2.393 34 D HA 0.267 4.918 4.640 0.018 0.000 0.232 34 D C 0.055 176.363 176.300 0.013 0.000 1.192 34 D CA 0.039 54.041 54.000 0.003 0.000 0.882 34 D CB 0.858 41.615 40.800 -0.073 0.000 1.038 34 D HN 0.466 nan 8.370 nan 0.000 0.499 35 L N 3.238 124.497 121.223 0.060 0.000 3.110 35 L HA 0.384 4.735 4.340 0.018 0.000 0.266 35 L C 1.543 178.470 176.870 0.095 0.000 1.257 35 L CA -0.543 54.320 54.840 0.038 0.000 1.038 35 L CB 0.943 43.004 42.059 0.004 0.000 1.395 35 L HN 0.410 nan 8.230 nan 0.000 0.566 36 G N 0.224 109.085 108.800 0.103 0.000 2.672 36 G HA2 0.150 4.121 3.960 0.018 0.000 0.200 36 G HA3 0.150 4.121 3.960 0.018 0.000 0.200 36 G C 0.593 175.589 174.900 0.161 0.000 1.819 36 G CA -0.458 44.717 45.100 0.125 0.000 0.902 36 G HN 0.050 nan 8.290 nan 0.000 0.512 37 M N 1.653 121.323 119.600 0.117 0.000 2.235 37 M HA 0.163 4.654 4.480 0.018 0.000 0.336 37 M C 1.089 177.511 176.300 0.203 0.000 1.146 37 M CA 0.317 55.705 55.300 0.147 0.000 1.018 37 M CB 0.456 33.093 32.600 0.062 0.000 1.694 37 M HN 0.259 nan 8.290 nan 0.000 0.451 38 G N 3.585 112.597 108.800 0.352 0.000 2.985 38 G HA2 0.433 4.404 3.960 0.018 0.000 0.282 38 G HA3 0.433 4.404 3.960 0.018 0.000 0.282 38 G C -0.266 174.695 174.900 0.100 0.000 0.791 38 G CA -0.449 44.832 45.100 0.302 0.000 1.934 38 G HN 0.673 nan 8.290 nan 0.000 0.563 39 V N 0.077 119.970 119.914 -0.036 0.000 2.628 39 V HA 0.648 4.779 4.120 0.018 0.000 0.306 39 V C -0.486 175.603 176.094 -0.009 0.000 1.045 39 V CA -1.993 60.208 62.300 -0.165 0.000 0.905 39 V CB 1.371 32.911 31.823 -0.471 0.000 0.997 39 V HN 0.374 nan 8.190 nan 0.000 0.436 40 Y N 3.912 124.259 120.300 0.078 0.000 2.411 40 Y HA 0.516 5.076 4.550 0.017 0.000 0.333 40 Y C 0.039 175.971 175.900 0.055 0.000 1.186 40 Y CA 0.457 58.613 58.100 0.094 0.000 1.381 40 Y CB 0.890 39.484 38.460 0.223 0.000 1.273 40 Y HN 0.918 nan 8.280 nan 0.000 0.546 41 N N 3.573 121.795 118.700 -0.797 0.000 2.240 41 N HA 0.227 4.978 4.740 0.018 0.000 0.302 41 N C -1.476 173.536 175.510 -0.830 0.000 1.106 41 N CA -0.848 51.879 53.050 -0.539 0.000 0.778 41 N CB 1.220 39.514 38.487 -0.321 0.000 1.431 41 N HN 0.640 nan 8.380 nan 0.000 0.479 42 D N -0.553 119.662 120.400 -0.308 0.000 2.506 42 D HA 0.163 4.813 4.640 0.018 0.000 0.272 42 D C 0.621 176.858 176.300 -0.105 0.000 1.214 42 D CA -0.292 53.640 54.000 -0.114 0.000 1.067 42 D CB 0.508 41.361 40.800 0.088 0.000 1.117 42 D HN 0.306 nan 8.370 nan 0.000 0.578 43 E N -0.895 119.288 120.200 -0.029 0.000 2.273 43 E HA -0.121 4.240 4.350 0.018 0.000 0.198 43 E C 1.362 177.943 176.600 -0.031 0.000 1.002 43 E CA 1.324 57.708 56.400 -0.028 0.000 0.828 43 E CB -0.376 29.324 29.700 0.001 0.000 0.747 43 E HN 0.540 nan 8.360 nan 0.000 0.491 44 T N -0.809 113.731 114.554 -0.024 0.000 3.100 44 T HA 0.182 4.543 4.350 0.018 0.000 0.253 44 T C 1.180 175.859 174.700 -0.035 0.000 1.118 44 T CA 0.655 62.743 62.100 -0.020 0.000 1.058 44 T CB 0.378 69.245 68.868 -0.003 0.000 0.953 44 T HN 0.371 nan 8.240 nan 0.000 0.515 45 G N 2.037 110.799 108.800 -0.063 0.000 2.147 45 G HA2 -0.234 3.737 3.960 0.018 0.000 0.244 45 G HA3 -0.234 3.737 3.960 0.018 0.000 0.244 45 G C -0.132 174.730 174.900 -0.063 0.000 1.005 45 G CA -0.111 44.942 45.100 -0.077 0.000 0.713 45 G HN 0.484 nan 8.290 nan 0.000 0.515 46 K N -0.403 119.970 120.400 -0.046 0.000 2.281 46 K HA 0.657 4.988 4.320 0.018 0.000 0.242 46 K C -0.412 176.192 176.600 0.007 0.000 0.971 46 K CA -0.652 55.626 56.287 -0.014 0.000 0.834 46 K CB 1.608 34.115 32.500 0.011 0.000 1.181 46 K HN 0.017 nan 8.250 nan 0.000 0.435 47 T N 3.855 118.433 114.554 0.039 0.000 3.149 47 T HA 0.225 4.586 4.350 0.018 0.000 0.373 47 T C -2.026 172.768 174.700 0.157 0.000 1.364 47 T CA -1.249 60.920 62.100 0.116 0.000 1.110 47 T CB 0.226 69.136 68.868 0.069 0.000 1.127 47 T HN 0.441 nan 8.240 nan 0.000 0.576 48 P HA 0.376 nan 4.420 nan 0.000 0.276 48 P C -0.520 176.882 177.300 0.170 0.000 1.252 48 P CA -0.490 62.700 63.100 0.150 0.000 0.802 48 P CB 0.910 32.690 31.700 0.133 0.000 1.035 49 V N 2.228 122.222 119.914 0.133 0.000 2.498 49 V HA 0.100 4.231 4.120 0.018 0.000 0.279 49 V C 1.072 177.233 176.094 0.112 0.000 1.048 49 V CA -0.605 61.772 62.300 0.128 0.000 0.967 49 V CB 0.444 32.331 31.823 0.106 0.000 0.988 49 V HN 0.383 nan 8.190 nan 0.000 0.473 50 L N 3.961 125.254 121.223 0.115 0.000 2.499 50 L HA 0.042 4.393 4.340 0.018 0.000 0.281 50 L C 1.791 178.712 176.870 0.085 0.000 1.234 50 L CA 0.184 55.081 54.840 0.096 0.000 0.839 50 L CB 0.072 42.200 42.059 0.116 0.000 1.104 50 L HN 0.734 nan 8.230 nan 0.000 0.500 51 T N -0.399 114.195 114.554 0.066 0.000 2.777 51 T HA -0.143 4.218 4.350 0.018 0.000 0.266 51 T C 1.949 176.688 174.700 0.064 0.000 1.040 51 T CA 1.576 63.710 62.100 0.057 0.000 1.141 51 T CB -0.073 68.819 68.868 0.040 0.000 0.868 51 T HN 0.873 nan 8.240 nan 0.000 0.444 52 S N 1.423 117.171 115.700 0.080 0.000 2.383 52 S HA -0.106 4.375 4.470 0.018 0.000 0.229 52 S C 2.149 176.796 174.600 0.079 0.000 1.030 52 S CA 1.012 59.267 58.200 0.090 0.000 1.002 52 S CB -0.987 62.306 63.200 0.156 0.000 0.829 52 S HN 0.300 nan 8.310 nan 0.000 0.467 53 V N 2.217 122.188 119.914 0.095 0.000 2.358 53 V HA -0.105 4.026 4.120 0.018 0.000 0.246 53 V C 2.824 178.952 176.094 0.058 0.000 1.047 53 V CA 1.688 64.032 62.300 0.073 0.000 1.035 53 V CB -0.580 31.301 31.823 0.097 0.000 0.658 53 V HN 0.397 nan 8.190 nan 0.000 0.452 54 K N 0.409 120.850 120.400 0.068 0.000 2.057 54 K HA -0.171 4.160 4.320 0.018 0.000 0.207 54 K C 2.140 178.777 176.600 0.062 0.000 1.049 54 K CA 1.426 57.753 56.287 0.067 0.000 0.931 54 K CB -0.337 32.200 32.500 0.062 0.000 0.714 54 K HN 0.455 nan 8.250 nan 0.000 0.440 55 K N 0.316 120.749 120.400 0.055 0.000 2.097 55 K HA -0.064 4.267 4.320 0.018 0.000 0.205 55 K C 2.200 178.841 176.600 0.068 0.000 1.050 55 K CA 1.166 57.487 56.287 0.056 0.000 0.938 55 K CB -0.124 32.400 32.500 0.040 0.000 0.718 55 K HN 0.095 nan 8.250 nan 0.000 0.442 56 A N 1.740 124.586 122.820 0.043 0.000 1.898 56 A HA -0.199 4.132 4.320 0.018 0.000 0.216 56 A C 1.873 179.505 177.584 0.079 0.000 1.181 56 A CA 1.442 53.501 52.037 0.036 0.000 0.620 56 A CB -0.368 18.611 19.000 -0.036 0.000 0.819 56 A HN 0.280 nan 8.150 nan 0.000 0.442 57 E N -0.854 119.379 120.200 0.055 0.000 2.153 57 E HA -0.262 4.099 4.350 0.018 0.000 0.194 57 E C 2.181 178.843 176.600 0.103 0.000 0.988 57 E CA 1.351 57.807 56.400 0.092 0.000 0.811 57 E CB -0.106 29.676 29.700 0.136 0.000 0.746 57 E HN 0.777 nan 8.360 nan 0.000 0.466 58 Q N 0.403 120.260 119.800 0.096 0.000 2.016 58 Q HA -0.233 4.118 4.340 0.018 0.000 0.200 58 Q C 1.941 177.995 176.000 0.090 0.000 0.978 58 Q CA 1.506 57.358 55.803 0.081 0.000 0.833 58 Q CB -0.523 28.263 28.738 0.080 0.000 0.895 58 Q HN 0.368 nan 8.270 nan 0.000 0.427 59 Y N 0.461 120.761 120.300 -0.000 0.000 2.114 59 Y HA -0.238 4.320 4.550 0.014 0.000 0.282 59 Y C 1.715 177.610 175.900 -0.009 0.000 1.165 59 Y CA 2.069 60.165 58.100 -0.008 0.000 1.148 59 Y CB -0.261 38.188 38.460 -0.018 0.000 0.972 59 Y HN 0.190 nan 8.280 nan 0.000 0.504 60 L N -0.862 120.382 121.223 0.036 0.000 2.083 60 L HA -0.212 4.139 4.340 0.018 0.000 0.209 60 L C 2.413 179.239 176.870 -0.073 0.000 1.083 60 L CA 1.061 55.874 54.840 -0.046 0.000 0.752 60 L CB -0.739 41.345 42.059 0.041 0.000 0.899 60 L HN 0.317 nan 8.230 nan 0.000 0.433 61 L N 0.094 121.302 121.223 -0.025 0.000 2.083 61 L HA -0.212 4.139 4.340 0.018 0.000 0.209 61 L C 2.378 179.205 176.870 -0.072 0.000 1.083 61 L CA 1.829 56.653 54.840 -0.028 0.000 0.752 61 L CB -0.412 41.647 42.059 -0.001 0.000 0.899 61 L HN 0.253 nan 8.230 nan 0.000 0.433 62 E N -1.172 118.961 120.200 -0.112 0.000 2.170 62 E HA -0.088 4.273 4.350 0.018 0.000 0.191 62 E C 1.426 177.914 176.600 -0.187 0.000 0.981 62 E CA 1.181 57.502 56.400 -0.131 0.000 0.830 62 E CB -0.067 29.560 29.700 -0.120 0.000 0.775 62 E HN 0.602 nan 8.360 nan 0.000 0.470 63 N N 0.167 118.687 118.700 -0.300 0.000 2.368 63 N HA 0.033 4.784 4.740 0.018 0.000 0.178 63 N C 0.277 175.675 175.510 -0.187 0.000 1.076 63 N CA -0.000 52.869 53.050 -0.301 0.000 0.889 63 N CB 0.522 38.674 38.487 -0.559 0.000 1.040 63 N HN 0.038 nan 8.380 nan 0.000 0.463 67 T N 0.293 114.823 114.554 -0.040 0.000 2.840 67 T HA 0.566 4.927 4.350 0.018 0.000 0.317 67 T C -1.400 173.270 174.700 -0.050 0.000 1.401 67 T CA -0.605 61.469 62.100 -0.043 0.000 1.028 67 T CB 1.773 70.620 68.868 -0.035 0.000 1.317 67 T HN -0.060 nan 8.240 nan 0.000 0.495 68 K N 2.012 122.370 120.400 -0.070 0.000 2.506 68 K HA 0.247 4.578 4.320 0.018 0.000 0.204 68 K C 0.384 176.903 176.600 -0.136 0.000 1.045 68 K CA -0.504 55.729 56.287 -0.090 0.000 1.074 68 K CB 0.041 32.480 32.500 -0.102 0.000 0.842 68 K HN 0.450 nan 8.250 nan 0.000 0.514 69 N N 1.295 119.932 118.700 -0.105 0.000 2.353 69 N HA -0.118 4.633 4.740 0.018 0.000 0.248 69 N C -0.404 175.061 175.510 -0.074 0.000 1.240 69 N CA 0.382 53.365 53.050 -0.111 0.000 0.862 69 N CB 0.201 38.674 38.487 -0.023 0.000 1.086 69 N HN -0.044 nan 8.380 nan 0.000 0.453 70 Y N 1.591 121.892 120.300 0.001 0.000 2.993 70 Y HA -0.102 4.461 4.550 0.022 0.000 0.340 70 Y C 1.052 176.955 175.900 0.006 0.000 1.273 70 Y CA 0.499 58.602 58.100 0.005 0.000 1.545 70 Y CB 0.141 38.605 38.460 0.007 0.000 1.275 70 Y HN 0.279 nan 8.280 nan 0.000 0.617 71 L N 2.123 123.456 121.223 0.184 0.000 2.454 71 L HA 0.480 4.831 4.340 0.018 0.000 0.256 71 L C 1.219 178.153 176.870 0.107 0.000 1.136 71 L CA -0.666 54.238 54.840 0.107 0.000 0.804 71 L CB 0.350 42.451 42.059 0.069 0.000 1.181 71 L HN 0.799 nan 8.230 nan 0.000 0.469 72 G N -0.249 108.598 108.800 0.077 0.000 2.667 72 G HA2 0.238 4.209 3.960 0.018 0.000 0.250 72 G HA3 0.238 4.209 3.960 0.018 0.000 0.250 72 G C 0.929 175.861 174.900 0.053 0.000 1.212 72 G CA -0.477 44.658 45.100 0.059 0.000 0.874 72 G HN 0.651 nan 8.290 nan 0.000 0.561 73 I N 0.264 120.843 120.570 0.015 0.000 2.248 73 I HA -0.181 3.999 4.170 0.018 0.000 0.248 73 I C 1.963 178.098 176.117 0.030 0.000 1.107 73 I CA 1.624 62.916 61.300 -0.013 0.000 1.373 73 I CB -0.101 37.848 38.000 -0.085 0.000 1.055 73 I HN 0.564 nan 8.210 nan 0.000 0.418 74 D N 0.419 120.861 120.400 0.069 0.000 2.340 74 D HA 0.193 4.844 4.640 0.018 0.000 0.220 74 D C 1.058 177.464 176.300 0.176 0.000 1.039 74 D CA 0.751 54.847 54.000 0.160 0.000 0.866 74 D CB -0.232 40.755 40.800 0.313 0.000 0.913 74 D HN 0.387 nan 8.370 nan 0.000 0.523 75 G N 0.715 109.587 108.800 0.120 0.000 2.568 75 G HA2 -0.219 3.752 3.960 0.018 0.000 0.222 75 G HA3 -0.219 3.752 3.960 0.018 0.000 0.222 75 G C -0.474 174.474 174.900 0.079 0.000 1.321 75 G CA -0.389 44.758 45.100 0.079 0.000 0.893 75 G HN 0.296 nan 8.290 nan 0.000 0.569 76 I N 3.469 124.067 120.570 0.047 0.000 2.436 76 I HA 0.160 4.341 4.170 0.018 0.000 0.289 76 I C -0.296 175.901 176.117 0.133 0.000 1.083 76 I CA -1.286 60.053 61.300 0.066 0.000 1.372 76 I CB 1.297 39.308 38.000 0.019 0.000 1.408 76 I HN 0.437 nan 8.210 nan 0.000 0.516 77 P HA -0.219 nan 4.420 nan 0.000 0.216 77 P C 0.949 178.293 177.300 0.073 0.000 1.153 77 P CA 1.546 64.698 63.100 0.085 0.000 0.858 77 P CB 0.166 31.901 31.700 0.059 0.000 0.789 78 E N -0.304 119.934 120.200 0.063 0.000 2.058 78 E HA -0.192 4.169 4.350 0.018 0.000 0.194 78 E C 2.089 178.711 176.600 0.037 0.000 0.997 78 E CA 0.849 57.269 56.400 0.034 0.000 0.801 78 E CB -1.454 28.258 29.700 0.020 0.000 0.746 78 E HN 0.302 nan 8.360 nan 0.000 0.450 79 F N 2.161 122.062 119.950 -0.081 0.000 2.091 79 F HA -0.138 4.400 4.527 0.019 0.000 0.299 79 F C 2.301 178.065 175.800 -0.060 0.000 1.103 79 F CA 2.075 60.005 58.000 -0.116 0.000 1.228 79 F CB -0.637 38.292 39.000 -0.117 0.000 0.984 79 F HN 0.057 nan 8.300 nan 0.000 0.477 80 G N 0.099 108.929 108.800 0.051 0.000 2.421 80 G HA2 -0.247 3.724 3.960 0.018 0.000 0.216 80 G HA3 -0.247 3.724 3.960 0.018 0.000 0.216 80 G C 1.848 176.690 174.900 -0.097 0.000 1.171 80 G CA 0.787 45.867 45.100 -0.034 0.000 0.775 80 G HN 0.334 nan 8.290 nan 0.000 0.543 81 R N -0.617 119.847 120.500 -0.059 0.000 2.066 81 R HA -0.050 4.301 4.340 0.018 0.000 0.232 81 R C 2.704 178.953 176.300 -0.085 0.000 1.131 81 R CA 1.349 57.418 56.100 -0.051 0.000 0.955 81 R CB -0.717 29.567 30.300 -0.027 0.000 0.851 81 R HN 0.381 nan 8.270 nan 0.000 0.432 82 C N -0.109 119.111 119.300 -0.132 0.000 2.422 82 C HA -0.071 4.400 4.460 0.018 0.000 0.279 82 C C 2.668 177.550 174.990 -0.180 0.000 1.305 82 C CA 0.981 59.907 59.018 -0.154 0.000 1.757 82 C CB -0.792 26.826 27.740 -0.204 0.000 1.962 82 C HN 0.547 nan 8.230 nan 0.000 0.499 83 T N 0.348 114.735 114.554 -0.277 0.000 2.777 83 T HA -0.189 4.171 4.350 0.018 0.000 0.266 83 T C 1.835 176.428 174.700 -0.178 0.000 1.040 83 T CA 1.360 63.317 62.100 -0.238 0.000 1.141 83 T CB -0.257 68.393 68.868 -0.364 0.000 0.868 83 T HN 0.641 nan 8.240 nan 0.000 0.444 84 Q N 0.476 120.198 119.800 -0.129 0.000 2.119 84 Q HA -0.083 4.268 4.340 0.018 0.000 0.201 84 Q C 2.366 178.342 176.000 -0.039 0.000 0.972 84 Q CA 1.115 56.877 55.803 -0.068 0.000 0.847 84 Q CB -0.057 28.736 28.738 0.092 0.000 0.903 84 Q HN 0.605 nan 8.270 nan 0.000 0.433 85 E N 0.222 120.408 120.200 -0.023 0.000 2.072 85 E HA -0.185 4.176 4.350 0.018 0.000 0.191 85 E C 1.866 178.458 176.600 -0.014 0.000 0.985 85 E CA 0.596 57.001 56.400 0.007 0.000 0.801 85 E CB 0.034 29.735 29.700 0.002 0.000 0.750 85 E HN 0.139 nan 8.360 nan 0.000 0.452 86 L N 0.776 121.976 121.223 -0.038 0.000 2.046 86 L HA -0.171 4.180 4.340 0.018 0.000 0.208 86 L C 2.002 178.842 176.870 -0.051 0.000 1.077 86 L CA 1.517 56.353 54.840 -0.006 0.000 0.747 86 L CB -0.300 41.776 42.059 0.029 0.000 0.896 86 L HN 0.139 nan 8.230 nan 0.000 0.432 87 L N -2.501 118.595 121.223 -0.212 0.000 2.049 87 L HA -0.135 4.216 4.340 0.018 0.000 0.203 87 L C 2.013 178.627 176.870 -0.427 0.000 1.074 87 L CA 1.014 55.605 54.840 -0.414 0.000 0.749 87 L CB -0.439 41.073 42.059 -0.910 0.000 0.907 87 L HN 0.149 nan 8.230 nan 0.000 0.439 88 F N -0.382 119.552 119.950 -0.026 0.000 2.714 88 F HA 0.410 4.949 4.527 0.019 0.000 0.294 88 F C 1.131 176.914 175.800 -0.028 0.000 1.120 88 F CA 0.059 58.032 58.000 -0.045 0.000 1.398 88 F CB -0.273 38.698 39.000 -0.048 0.000 1.120 88 F HN 0.063 nan 8.300 nan 0.000 0.589 89 G N 0.517 109.392 108.800 0.125 0.000 3.069 89 G HA2 -0.158 3.813 3.960 0.018 0.000 0.686 89 G HA3 -0.158 3.813 3.960 0.018 0.000 0.686 89 G C 0.221 175.165 174.900 0.074 0.000 1.161 89 G CA -0.742 44.407 45.100 0.081 0.000 0.804 89 G HN 0.099 nan 8.290 nan 0.000 0.608 90 K N 0.835 121.263 120.400 0.047 0.000 2.107 90 K HA -0.098 4.233 4.320 0.018 0.000 0.211 90 K C 2.317 178.936 176.600 0.033 0.000 1.049 90 K CA 2.308 58.616 56.287 0.035 0.000 0.927 90 K CB -0.028 32.486 32.500 0.024 0.000 0.714 90 K HN 1.013 nan 8.250 nan 0.000 0.452 91 G N -0.037 108.781 108.800 0.030 0.000 3.707 91 G HA2 0.064 4.035 3.960 0.018 0.000 0.286 91 G HA3 0.064 4.035 3.960 0.018 0.000 0.286 91 G C -0.397 174.514 174.900 0.019 0.000 1.112 91 G CA -0.408 44.704 45.100 0.020 0.000 0.861 91 G HN 0.172 nan 8.290 nan 0.000 0.534 92 S N -0.036 115.685 115.700 0.035 0.000 2.558 92 S HA 0.359 4.840 4.470 0.018 0.000 0.288 92 S C 1.880 176.469 174.600 -0.017 0.000 1.318 92 S CA 0.287 58.500 58.200 0.022 0.000 1.056 92 S CB 1.009 64.252 63.200 0.070 0.000 0.853 92 S HN 0.522 nan 8.310 nan 0.000 0.505 93 A N 5.027 127.821 122.820 -0.043 0.000 1.969 93 A HA 0.031 4.362 4.320 0.018 0.000 0.218 93 A C 2.094 179.626 177.584 -0.087 0.000 1.169 93 A CA 1.077 53.081 52.037 -0.055 0.000 0.635 93 A CB -0.655 18.312 19.000 -0.055 0.000 0.810 93 A HN 0.875 nan 8.150 nan 0.000 0.445 94 L N -0.542 120.590 121.223 -0.151 0.000 2.079 94 L HA -0.214 4.137 4.340 0.018 0.000 0.210 94 L C 2.422 179.206 176.870 -0.143 0.000 1.081 94 L CA 1.367 56.070 54.840 -0.227 0.000 0.752 94 L CB -0.489 41.253 42.059 -0.528 0.000 0.896 94 L HN 0.421 nan 8.230 nan 0.000 0.433 95 I N -0.617 119.908 120.570 -0.076 0.000 2.233 95 I HA -0.225 3.956 4.170 0.018 0.000 0.243 95 I C 2.168 178.269 176.117 -0.027 0.000 1.093 95 I CA 0.859 62.146 61.300 -0.022 0.000 1.380 95 I CB -0.438 37.579 38.000 0.027 0.000 1.067 95 I HN 0.304 nan 8.210 nan 0.000 0.413 96 N N 0.972 119.656 118.700 -0.027 0.000 2.166 96 N HA -0.165 4.586 4.740 0.018 0.000 0.186 96 N C 1.088 176.581 175.510 -0.028 0.000 1.019 96 N CA 1.340 54.377 53.050 -0.022 0.000 0.856 96 N CB -0.349 38.127 38.487 -0.019 0.000 0.993 96 N HN 0.347 nan 8.380 nan 0.000 0.426 97 D N 0.838 121.214 120.400 -0.040 0.000 2.336 97 D HA 0.028 4.679 4.640 0.018 0.000 0.229 97 D C -0.009 176.267 176.300 -0.041 0.000 1.061 97 D CA 0.125 54.102 54.000 -0.039 0.000 0.875 97 D CB 0.073 40.846 40.800 -0.045 0.000 0.904 97 D HN 0.215 nan 8.370 nan 0.000 0.525 98 K N 0.155 120.529 120.400 -0.045 0.000 3.156 98 K HA -0.238 4.093 4.320 0.018 0.000 0.266 98 K C 0.667 177.232 176.600 -0.058 0.000 0.966 98 K CA 0.224 56.483 56.287 -0.048 0.000 0.719 98 K CB -1.055 31.425 32.500 -0.034 0.000 1.333 98 K HN 0.210 nan 8.250 nan 0.000 0.468 99 R N -0.322 120.132 120.500 -0.077 0.000 2.334 99 R HA 0.205 4.556 4.340 0.018 0.000 0.216 99 R C 0.421 176.665 176.300 -0.093 0.000 0.905 99 R CA 0.526 56.579 56.100 -0.079 0.000 1.064 99 R CB 0.757 31.001 30.300 -0.092 0.000 1.046 99 R HN 0.311 nan 8.270 nan 0.000 0.508 100 A N 0.978 123.736 122.820 -0.102 0.000 2.386 100 A HA 0.686 5.017 4.320 0.018 0.000 0.311 100 A C -0.760 176.728 177.584 -0.159 0.000 1.068 100 A CA -0.791 51.191 52.037 -0.091 0.000 0.743 100 A CB 1.348 20.338 19.000 -0.016 0.000 1.258 100 A HN -0.027 nan 8.150 nan 0.000 0.429 101 R N 0.761 121.097 120.500 -0.273 0.000 2.621 101 R HA 0.715 5.066 4.340 0.018 0.000 0.292 101 R C -1.280 174.729 176.300 -0.485 0.000 0.969 101 R CA -0.367 55.358 56.100 -0.625 0.000 0.887 101 R CB 1.900 31.391 30.300 -1.349 0.000 1.180 101 R HN 0.730 nan 8.270 nan 0.000 0.450 102 T N 1.069 115.418 114.554 -0.342 0.000 2.824 102 T HA 0.650 5.011 4.350 0.018 0.000 0.282 102 T C -0.736 174.098 174.700 0.223 0.000 0.993 102 T CA -0.594 61.498 62.100 -0.013 0.000 0.967 102 T CB 1.897 70.775 68.868 0.017 0.000 0.960 102 T HN 0.590 nan 8.240 nan 0.000 0.441 103 A N 3.003 126.044 122.820 0.368 0.000 2.304 103 A HA 0.612 4.943 4.320 0.018 0.000 0.323 103 A C 0.028 177.800 177.584 0.314 0.000 1.195 103 A CA -0.725 51.547 52.037 0.392 0.000 0.826 103 A CB 0.844 20.040 19.000 0.328 0.000 1.184 103 A HN 0.782 nan 8.150 nan 0.000 0.496 104 Q N 1.723 121.705 119.800 0.304 0.000 2.313 104 Q HA 0.420 4.771 4.340 0.018 0.000 0.266 104 Q C -0.084 176.015 176.000 0.165 0.000 0.989 104 Q CA 0.314 56.276 55.803 0.265 0.000 0.890 104 Q CB 0.520 29.274 28.738 0.027 0.000 1.200 104 Q HN 0.833 nan 8.270 nan 0.000 0.396 105 T N 0.677 115.308 114.554 0.129 0.000 2.901 105 T HA 0.589 4.950 4.350 0.018 0.000 0.293 105 T C -2.700 171.947 174.700 -0.088 0.000 1.084 105 T CA -2.075 60.060 62.100 0.059 0.000 1.008 105 T CB 1.810 70.755 68.868 0.129 0.000 1.170 105 T HN 0.483 nan 8.240 nan 0.000 0.509 106 P HA 0.398 nan 4.420 nan 0.000 0.260 106 P C 0.711 177.952 177.300 -0.098 0.000 1.651 106 P CA 0.628 63.588 63.100 -0.234 0.000 1.139 106 P CB -0.470 30.984 31.700 -0.411 0.000 1.756 107 G N 2.903 111.679 108.800 -0.040 0.000 2.814 107 G HA2 -0.150 3.821 3.960 0.018 0.000 0.677 107 G HA3 -0.150 3.821 3.960 0.018 0.000 0.677 107 G C 0.906 175.814 174.900 0.014 0.000 1.429 107 G CA -0.501 44.599 45.100 -0.000 0.000 0.868 107 G HN 0.446 nan 8.290 nan 0.000 0.553 108 G N -1.208 107.588 108.800 -0.006 0.000 2.422 108 G HA2 0.072 4.043 3.960 0.018 0.000 0.218 108 G HA3 0.072 4.043 3.960 0.018 0.000 0.218 108 G C 1.843 176.766 174.900 0.037 0.000 1.140 108 G CA 2.311 47.403 45.100 -0.014 0.000 0.775 108 G HN 1.252 nan 8.290 nan 0.000 0.545 109 T N 0.993 115.589 114.554 0.070 0.000 2.746 109 T HA -0.045 4.316 4.350 0.018 0.000 0.267 109 T C 2.501 177.244 174.700 0.072 0.000 1.039 109 T CA 1.364 63.539 62.100 0.126 0.000 1.142 109 T CB -0.473 68.491 68.868 0.160 0.000 0.866 109 T HN 0.342 nan 8.240 nan 0.000 0.444 110 G N 1.064 109.893 108.800 0.048 0.000 2.422 110 G HA2 -0.034 3.937 3.960 0.018 0.000 0.218 110 G HA3 -0.034 3.937 3.960 0.018 0.000 0.218 110 G C 1.813 176.771 174.900 0.097 0.000 1.146 110 G CA 0.847 45.978 45.100 0.051 0.000 0.769 110 G HN 0.580 nan 8.290 nan 0.000 0.547 111 A N 0.515 123.390 122.820 0.092 0.000 1.933 111 A HA 0.122 4.453 4.320 0.018 0.000 0.218 111 A C 2.419 180.075 177.584 0.120 0.000 1.175 111 A CA 1.159 53.267 52.037 0.117 0.000 0.628 111 A CB -0.361 18.702 19.000 0.105 0.000 0.814 111 A HN 0.355 nan 8.150 nan 0.000 0.444 112 L N -1.049 120.230 121.223 0.094 0.000 2.046 112 L HA -0.177 4.174 4.340 0.018 0.000 0.208 112 L C 2.761 179.629 176.870 -0.004 0.000 1.077 112 L CA 1.655 56.531 54.840 0.060 0.000 0.747 112 L CB -0.387 41.684 42.059 0.021 0.000 0.896 112 L HN 0.404 nan 8.230 nan 0.000 0.432 113 R N 0.237 120.740 120.500 0.005 0.000 2.075 113 R HA -0.108 4.243 4.340 0.018 0.000 0.232 113 R C 1.986 178.339 176.300 0.089 0.000 1.126 113 R CA 1.725 57.832 56.100 0.012 0.000 0.963 113 R CB -1.008 29.312 30.300 0.034 0.000 0.858 113 R HN 0.105 nan 8.270 nan 0.000 0.435 114 V N 1.116 121.106 119.914 0.127 0.000 2.343 114 V HA -0.198 3.933 4.120 0.018 0.000 0.247 114 V C 2.406 178.618 176.094 0.196 0.000 1.051 114 V CA 1.958 64.345 62.300 0.145 0.000 1.036 114 V CB -1.033 30.876 31.823 0.144 0.000 0.654 114 V HN 0.552 nan 8.190 nan 0.000 0.451 115 A N -0.042 122.905 122.820 0.213 0.000 1.902 115 A HA -0.146 4.185 4.320 0.018 0.000 0.217 115 A C 2.432 180.240 177.584 0.372 0.000 1.181 115 A CA 2.212 54.435 52.037 0.310 0.000 0.623 115 A CB -0.821 18.360 19.000 0.302 0.000 0.818 115 A HN 0.575 nan 8.150 nan 0.000 0.443 116 A N -0.026 122.982 122.820 0.312 0.000 1.877 116 A HA -0.188 4.143 4.320 0.018 0.000 0.216 116 A C 1.802 179.516 177.584 0.215 0.000 1.186 116 A CA 1.932 54.163 52.037 0.323 0.000 0.620 116 A CB -0.638 18.495 19.000 0.222 0.000 0.822 116 A HN 0.455 nan 8.150 nan 0.000 0.443 117 D N -1.086 119.418 120.400 0.173 0.000 2.117 117 D HA -0.132 4.519 4.640 0.018 0.000 0.197 117 D C 1.613 178.003 176.300 0.150 0.000 0.987 117 D CA 1.326 55.403 54.000 0.129 0.000 0.829 117 D CB -0.472 40.390 40.800 0.103 0.000 0.961 117 D HN 0.465 nan 8.370 nan 0.000 0.460 118 F N 1.433 121.423 119.950 0.068 0.000 2.069 118 F HA -0.150 4.389 4.527 0.019 0.000 0.298 118 F C 2.096 177.940 175.800 0.073 0.000 1.113 118 F CA 1.245 59.283 58.000 0.063 0.000 1.214 118 F CB -0.504 38.544 39.000 0.079 0.000 0.978 118 F HN -0.113 nan 8.300 nan 0.000 0.474 119 L N 0.118 121.296 121.223 -0.075 0.000 2.017 119 L HA -0.198 4.153 4.340 0.018 0.000 0.208 119 L C 2.857 179.644 176.870 -0.138 0.000 1.073 119 L CA 1.307 56.039 54.840 -0.181 0.000 0.745 119 L CB -1.302 40.788 42.059 0.051 0.000 0.894 119 L HN 0.281 nan 8.230 nan 0.000 0.432 120 A N -0.303 122.499 122.820 -0.030 0.000 1.940 120 A HA -0.182 4.149 4.320 0.018 0.000 0.219 120 A C 2.233 179.787 177.584 -0.049 0.000 1.176 120 A CA 1.585 53.612 52.037 -0.017 0.000 0.631 120 A CB -0.208 18.809 19.000 0.029 0.000 0.814 120 A HN 0.249 nan 8.150 nan 0.000 0.446 121 K N -0.591 119.766 120.400 -0.071 0.000 2.323 121 K HA 0.121 4.452 4.320 0.018 0.000 0.197 121 K C 0.615 177.150 176.600 -0.110 0.000 1.043 121 K CA 0.510 56.757 56.287 -0.066 0.000 0.997 121 K CB -0.061 32.420 32.500 -0.030 0.000 0.807 121 K HN 0.502 nan 8.250 nan 0.000 0.497 122 N N 0.902 119.467 118.700 -0.225 0.000 2.184 122 N HA -0.003 4.748 4.740 0.018 0.000 0.206 122 N C 0.457 175.830 175.510 -0.228 0.000 1.151 122 N CA 0.274 53.174 53.050 -0.249 0.000 0.878 122 N CB 1.287 39.541 38.487 -0.388 0.000 1.014 122 N HN 0.255 nan 8.380 nan 0.000 0.512 123 T N -2.437 111.992 114.554 -0.209 0.000 2.831 123 T HA 0.291 4.652 4.350 0.018 0.000 0.287 123 T C 0.975 175.637 174.700 -0.064 0.000 1.070 123 T CA -0.541 61.484 62.100 -0.125 0.000 1.010 123 T CB 1.537 70.328 68.868 -0.129 0.000 1.264 123 T HN -0.071 nan 8.240 nan 0.000 0.532 124 S N -0.603 115.081 115.700 -0.026 0.000 2.575 124 S HA 0.205 4.686 4.470 0.018 0.000 0.215 124 S C 0.713 175.315 174.600 0.003 0.000 0.966 124 S CA -0.435 57.762 58.200 -0.006 0.000 0.911 124 S CB -0.588 62.619 63.200 0.012 0.000 0.780 124 S HN 0.661 nan 8.310 nan 0.000 0.514 125 V N 3.294 123.206 119.914 -0.002 0.000 2.681 125 V HA 0.095 4.226 4.120 0.018 0.000 0.306 125 V C 0.349 176.441 176.094 -0.003 0.000 1.077 125 V CA 0.601 62.906 62.300 0.007 0.000 1.224 125 V CB -0.071 31.752 31.823 -0.000 0.000 0.879 125 V HN 0.424 nan 8.190 nan 0.000 0.494 134 W N 4.392 125.529 121.300 -0.271 0.000 2.391 134 W HA 0.747 5.418 4.660 0.018 0.000 0.311 134 W C 0.059 176.500 176.519 -0.129 0.000 1.087 134 W CA -0.628 56.624 57.345 -0.155 0.000 1.209 134 W CB 1.844 31.218 29.460 -0.144 0.000 1.273 134 W HN 0.588 nan 8.180 nan 0.000 0.482 135 V N 0.725 120.627 119.914 -0.021 0.000 2.960 135 V HA 0.761 4.892 4.120 0.018 0.000 0.315 135 V C 0.230 175.900 176.094 -0.707 0.000 1.087 135 V CA -1.271 60.902 62.300 -0.211 0.000 0.982 135 V CB 1.150 32.913 31.823 -0.101 0.000 1.039 135 V HN 0.525 nan 8.190 nan 0.000 0.437 136 S N 1.729 116.916 115.700 -0.854 0.000 2.600 136 S HA 0.404 4.885 4.470 0.018 0.000 0.265 136 S C -0.153 174.219 174.600 -0.381 0.000 1.325 136 S CA -0.158 57.427 58.200 -1.026 0.000 1.002 136 S CB 0.539 63.311 63.200 -0.713 0.000 0.921 136 S HN 1.240 nan 8.310 nan 0.000 0.554 137 N N 1.881 120.455 118.700 -0.210 0.000 2.483 137 N HA 0.515 5.266 4.740 0.018 0.000 0.267 137 N C -2.715 172.852 175.510 0.095 0.000 0.998 137 N CA -1.890 51.149 53.050 -0.019 0.000 0.918 137 N CB 1.686 40.190 38.487 0.027 0.000 1.215 137 N HN 0.446 nan 8.380 nan 0.000 0.500 138 P HA 0.308 nan 4.420 nan 0.000 0.279 138 P C -0.780 176.526 177.300 0.010 0.000 1.276 138 P CA -0.419 62.700 63.100 0.031 0.000 0.801 138 P CB 1.623 33.342 31.700 0.032 0.000 1.127 139 S N -1.348 114.368 115.700 0.027 0.000 2.720 139 S HA 0.450 4.931 4.470 0.018 0.000 0.287 139 S C -1.825 172.858 174.600 0.137 0.000 1.168 139 S CA -0.680 57.578 58.200 0.097 0.000 0.832 139 S CB 0.309 63.626 63.200 0.194 0.000 1.166 139 S HN 0.443 nan 8.310 nan 0.000 0.493 140 W N 4.298 125.584 121.300 -0.023 0.000 2.368 140 W HA 0.359 5.030 4.660 0.018 0.000 0.316 140 W C -1.676 174.761 176.519 -0.137 0.000 1.375 140 W CA -1.845 55.393 57.345 -0.178 0.000 1.261 140 W CB 0.514 29.724 29.460 -0.417 0.000 1.298 140 W HN 0.519 nan 8.180 nan 0.000 0.539 141 P HA -0.313 nan 4.420 nan 0.000 0.217 141 P C 1.159 178.206 177.300 -0.422 0.000 1.151 141 P CA 1.955 64.867 63.100 -0.313 0.000 0.849 141 P CB 0.272 31.800 31.700 -0.285 0.000 0.787 142 N N -1.043 117.130 118.700 -0.879 0.000 2.520 142 N HA -0.127 4.624 4.740 0.018 0.000 0.185 142 N C 1.709 177.020 175.510 -0.332 0.000 1.068 142 N CA 0.646 53.246 53.050 -0.749 0.000 0.911 142 N CB -0.766 36.970 38.487 -1.251 0.000 0.961 142 N HN 0.335 nan 8.380 nan 0.000 0.446 143 H N -0.353 118.641 119.070 -0.127 0.000 2.290 143 H HA -0.103 4.464 4.556 0.018 0.000 0.298 143 H C 1.981 177.380 175.328 0.118 0.000 1.087 143 H CA 1.407 57.528 56.048 0.122 0.000 1.291 143 H CB 0.177 30.110 29.762 0.285 0.000 1.369 143 H HN 0.156 nan 8.280 nan 0.000 0.492 144 K N 0.537 121.052 120.400 0.192 0.000 2.057 144 K HA -0.136 4.195 4.320 0.018 0.000 0.207 144 K C 2.333 178.964 176.600 0.051 0.000 1.049 144 K CA 1.562 57.923 56.287 0.123 0.000 0.931 144 K CB 0.061 32.584 32.500 0.037 0.000 0.714 144 K HN 0.119 nan 8.250 nan 0.000 0.440 145 S N 0.516 116.194 115.700 -0.038 0.000 2.359 145 S HA -0.133 4.348 4.470 0.018 0.000 0.224 145 S C 1.988 176.537 174.600 -0.085 0.000 1.035 145 S CA 1.449 59.603 58.200 -0.076 0.000 1.018 145 S CB -0.245 62.874 63.200 -0.135 0.000 0.876 145 S HN 0.134 nan 8.310 nan 0.000 0.448 146 V N 1.057 120.880 119.914 -0.152 0.000 2.307 146 V HA -0.135 3.996 4.120 0.018 0.000 0.245 146 V C 1.985 177.938 176.094 -0.235 0.000 1.045 146 V CA 1.691 63.847 62.300 -0.240 0.000 1.024 146 V CB -0.826 30.764 31.823 -0.389 0.000 0.651 146 V HN 0.385 nan 8.190 nan 0.000 0.449 147 F N 0.725 120.692 119.950 0.029 0.000 2.186 147 F HA -0.086 4.452 4.527 0.019 0.000 0.299 147 F C 2.229 178.024 175.800 -0.008 0.000 1.090 147 F CA 1.425 59.432 58.000 0.012 0.000 1.307 147 F CB -1.075 37.921 39.000 -0.006 0.000 1.019 147 F HN 0.201 nan 8.300 nan 0.000 0.489 148 N N -0.223 118.555 118.700 0.130 0.000 2.166 148 N HA -0.182 4.569 4.740 0.018 0.000 0.186 148 N C 1.996 177.526 175.510 0.032 0.000 1.019 148 N CA 1.301 54.386 53.050 0.058 0.000 0.856 148 N CB -0.181 38.319 38.487 0.021 0.000 0.993 148 N HN 0.270 nan 8.380 nan 0.000 0.426 149 S N 0.446 116.154 115.700 0.012 0.000 2.419 149 S HA -0.013 4.468 4.470 0.018 0.000 0.233 149 S C 1.807 176.418 174.600 0.019 0.000 1.016 149 S CA 0.820 59.021 58.200 0.002 0.000 0.974 149 S CB -0.071 63.117 63.200 -0.019 0.000 0.786 149 S HN 0.305 nan 8.310 nan 0.000 0.492 150 A N 0.528 123.374 122.820 0.043 0.000 2.251 150 A HA 0.583 4.914 4.320 0.018 0.000 0.209 150 A C 1.678 179.293 177.584 0.053 0.000 1.187 150 A CA 0.451 52.523 52.037 0.058 0.000 0.823 150 A CB -1.044 18.017 19.000 0.100 0.000 0.846 150 A HN 1.541 nan 8.150 nan 0.000 0.486 151 G N -1.360 107.466 108.800 0.043 0.000 2.141 151 G HA2 -0.200 3.771 3.960 0.018 0.000 0.242 151 G HA3 -0.200 3.771 3.960 0.018 0.000 0.242 151 G C 0.105 175.021 174.900 0.026 0.000 0.982 151 G CA 0.428 45.544 45.100 0.027 0.000 0.662 151 G HN 0.417 nan 8.290 nan 0.000 0.527 155 V N 1.995 121.803 119.914 -0.178 0.000 2.459 155 V HA 0.619 4.750 4.120 0.018 0.000 0.295 155 V C -0.229 175.654 176.094 -0.352 0.000 1.029 155 V CA -0.756 61.396 62.300 -0.247 0.000 0.874 155 V CB 1.425 33.185 31.823 -0.105 0.000 0.985 155 V HN 0.561 nan 8.190 nan 0.000 0.438 156 R N 2.777 122.925 120.500 -0.587 0.000 2.803 156 R HA 0.625 4.976 4.340 0.018 0.000 0.276 156 R C -0.732 175.316 176.300 -0.421 0.000 0.978 156 R CA -0.733 54.934 56.100 -0.721 0.000 0.939 156 R CB 2.395 31.715 30.300 -1.633 0.000 1.179 156 R HN 0.729 nan 8.270 nan 0.000 0.472 157 E N 1.555 121.656 120.200 -0.164 0.000 2.202 157 E HA 0.327 4.688 4.350 0.018 0.000 0.272 157 E C -0.991 175.780 176.600 0.285 0.000 0.951 157 E CA -0.742 55.660 56.400 0.004 0.000 0.813 157 E CB 1.590 31.270 29.700 -0.033 0.000 1.151 157 E HN 0.428 nan 8.360 nan 0.000 0.398 158 Y N -0.580 119.861 120.300 0.235 0.000 2.446 158 Y HA 0.704 5.265 4.550 0.018 0.000 0.345 158 Y C -0.239 175.752 175.900 0.151 0.000 0.984 158 Y CA -1.658 56.559 58.100 0.196 0.000 1.058 158 Y CB 0.640 39.161 38.460 0.102 0.000 1.220 158 Y HN 0.522 nan 8.280 nan 0.000 0.455 159 A N 2.638 125.648 122.820 0.317 0.000 2.555 159 A HA 0.265 4.596 4.320 0.018 0.000 0.233 159 A C -0.577 177.232 177.584 0.375 0.000 1.060 159 A CA 0.838 53.020 52.037 0.242 0.000 0.759 159 A CB -0.201 18.890 19.000 0.151 0.000 0.995 159 A HN 1.111 nan 8.150 nan 0.000 0.506 160 Y N 0.315 120.687 120.300 0.120 0.000 3.315 160 Y HA 0.208 4.769 4.550 0.018 0.000 0.189 160 Y C -0.306 175.657 175.900 0.104 0.000 0.984 160 Y CA 0.054 58.223 58.100 0.115 0.000 1.679 160 Y CB 0.077 38.561 38.460 0.039 0.000 1.450 160 Y HN 0.662 nan 8.280 nan 0.000 0.351 161 Y N 3.199 123.540 120.300 0.069 0.000 2.308 161 Y HA 0.375 4.936 4.550 0.019 0.000 0.329 161 Y C -0.486 175.414 175.900 -0.001 0.000 1.111 161 Y CA -1.024 57.070 58.100 -0.010 0.000 1.179 161 Y CB 0.760 39.275 38.460 0.092 0.000 1.201 161 Y HN 0.135 nan 8.280 nan 0.000 0.483 162 D N 5.030 125.089 120.400 -0.568 0.000 2.467 162 D HA 0.246 4.897 4.640 0.018 0.000 0.220 162 D C 0.579 176.412 176.300 -0.779 0.000 1.103 162 D CA 0.216 53.928 54.000 -0.479 0.000 0.886 162 D CB 1.326 41.909 40.800 -0.361 0.000 1.025 162 D HN 0.854 nan 8.370 nan 0.000 0.514 163 A N 4.052 126.601 122.820 -0.451 0.000 2.024 163 A HA -0.187 4.144 4.320 0.018 0.000 0.220 163 A C 1.851 179.122 177.584 -0.521 0.000 1.164 163 A CA 1.294 53.144 52.037 -0.312 0.000 0.643 163 A CB -0.125 18.876 19.000 0.001 0.000 0.806 163 A HN 0.655 nan 8.150 nan 0.000 0.451 164 E N -0.754 119.172 120.200 -0.457 0.000 2.076 164 E HA -0.098 4.263 4.350 0.018 0.000 0.190 164 E C 1.053 177.287 176.600 -0.609 0.000 0.979 164 E CA 1.164 57.293 56.400 -0.452 0.000 0.807 164 E CB -0.086 29.462 29.700 -0.254 0.000 0.761 164 E HN 0.694 nan 8.360 nan 0.000 0.454 165 N N -0.307 118.072 118.700 -0.535 0.000 2.280 165 N HA 0.013 4.764 4.740 0.018 0.000 0.192 165 N C -0.856 174.426 175.510 -0.379 0.000 1.109 165 N CA 0.086 52.902 53.050 -0.390 0.000 0.855 165 N CB 0.442 38.795 38.487 -0.224 0.000 0.974 165 N HN 0.118 nan 8.380 nan 0.000 0.482 166 H N -0.869 117.929 119.070 -0.454 0.000 2.692 166 H HA -0.166 4.401 4.556 0.018 0.000 0.316 166 H C -0.132 175.082 175.328 -0.189 0.000 1.176 166 H CA 1.267 57.066 56.048 -0.416 0.000 1.142 166 H CB -1.927 27.542 29.762 -0.489 0.000 1.475 166 H HN 0.248 nan 8.280 nan 0.000 0.423 167 T N -0.843 113.537 114.554 -0.291 0.000 2.754 167 T HA 0.541 4.902 4.350 0.018 0.000 0.296 167 T C -0.537 174.055 174.700 -0.180 0.000 1.205 167 T CA -0.807 61.232 62.100 -0.102 0.000 1.009 167 T CB 2.022 70.845 68.868 -0.074 0.000 1.368 167 T HN 0.239 nan 8.240 nan 0.000 0.509 168 L N 2.499 123.637 121.223 -0.142 0.000 2.313 168 L HA 0.409 4.760 4.340 0.018 0.000 0.282 168 L C -0.442 176.330 176.870 -0.163 0.000 1.092 168 L CA -0.309 54.375 54.840 -0.260 0.000 0.831 168 L CB 0.607 42.477 42.059 -0.316 0.000 1.159 168 L HN 0.631 nan 8.230 nan 0.000 0.442 169 D N 4.372 124.677 120.400 -0.158 0.000 2.522 169 D HA -0.035 4.616 4.640 0.018 0.000 0.218 169 D C 0.857 177.161 176.300 0.007 0.000 1.149 169 D CA -0.129 53.832 54.000 -0.065 0.000 0.981 169 D CB 0.250 41.008 40.800 -0.072 0.000 1.041 169 D HN 0.482 nan 8.370 nan 0.000 0.518 170 F N 2.195 122.074 119.950 -0.119 0.000 2.161 170 F HA -0.193 4.345 4.527 0.018 0.000 0.300 170 F C 1.676 177.455 175.800 -0.035 0.000 1.089 170 F CA 1.396 59.347 58.000 -0.082 0.000 1.282 170 F CB 0.285 39.237 39.000 -0.081 0.000 1.010 170 F HN 0.300 nan 8.300 nan 0.000 0.485 171 D N -0.034 120.360 120.400 -0.010 0.000 2.117 171 D HA -0.143 4.508 4.640 0.018 0.000 0.198 171 D C 2.367 178.608 176.300 -0.097 0.000 0.982 171 D CA 1.420 55.374 54.000 -0.077 0.000 0.828 171 D CB -0.453 40.341 40.800 -0.010 0.000 0.967 171 D HN 0.374 nan 8.370 nan 0.000 0.464 172 A N 1.264 124.052 122.820 -0.054 0.000 1.930 172 A HA -0.098 4.233 4.320 0.018 0.000 0.217 172 A C 2.277 179.847 177.584 -0.023 0.000 1.175 172 A CA 0.628 52.651 52.037 -0.024 0.000 0.627 172 A CB -0.751 18.252 19.000 0.005 0.000 0.815 172 A HN 0.227 nan 8.150 nan 0.000 0.443 173 L N -0.169 121.025 121.223 -0.048 0.000 1.970 173 L HA -0.205 4.146 4.340 0.018 0.000 0.212 173 L C 2.340 179.119 176.870 -0.153 0.000 1.071 173 L CA 1.661 56.484 54.840 -0.028 0.000 0.751 173 L CB -0.302 41.732 42.059 -0.041 0.000 0.889 173 L HN 0.315 nan 8.230 nan 0.000 0.432 174 I N 0.477 120.868 120.570 -0.298 0.000 2.118 174 I HA -0.335 3.846 4.170 0.018 0.000 0.241 174 I C 2.306 178.349 176.117 -0.123 0.000 1.070 174 I CA 1.561 62.716 61.300 -0.243 0.000 1.327 174 I CB -1.810 35.997 38.000 -0.321 0.000 1.034 174 I HN 0.460 nan 8.210 nan 0.000 0.405 175 N N 0.804 119.444 118.700 -0.100 0.000 2.223 175 N HA -0.119 4.632 4.740 0.018 0.000 0.185 175 N C 1.989 177.475 175.510 -0.041 0.000 1.016 175 N CA 1.393 54.411 53.050 -0.053 0.000 0.863 175 N CB -0.198 38.269 38.487 -0.033 0.000 0.983 175 N HN 0.319 nan 8.380 nan 0.000 0.429 176 S N 1.220 116.899 115.700 -0.035 0.000 2.355 176 S HA 0.044 4.525 4.470 0.018 0.000 0.222 176 S C 2.048 176.548 174.600 -0.166 0.000 1.031 176 S CA 0.565 58.763 58.200 -0.004 0.000 0.993 176 S CB -0.176 63.090 63.200 0.110 0.000 0.859 176 S HN 0.265 nan 8.310 nan 0.000 0.453 177 L N 1.920 122.981 121.223 -0.270 0.000 2.465 177 L HA 0.017 4.368 4.340 0.018 0.000 0.224 177 L C 1.675 178.403 176.870 -0.238 0.000 1.145 177 L CA 0.378 54.907 54.840 -0.519 0.000 0.834 177 L CB -0.536 41.193 42.059 -0.551 0.000 0.944 177 L HN 0.272 nan 8.230 nan 0.000 0.451 178 N N 0.286 118.935 118.700 -0.085 0.000 2.453 178 N HA -0.195 4.556 4.740 0.018 0.000 0.183 178 N C 1.524 177.022 175.510 -0.021 0.000 1.041 178 N CA 0.846 53.901 53.050 0.007 0.000 0.900 178 N CB 0.114 38.600 38.487 -0.002 0.000 0.961 178 N HN 0.473 nan 8.380 nan 0.000 0.443 179 E N 0.278 120.410 120.200 -0.114 0.000 2.489 179 E HA 0.139 4.500 4.350 0.018 0.000 0.193 179 E C -0.230 176.327 176.600 -0.073 0.000 1.057 179 E CA -0.284 56.098 56.400 -0.031 0.000 0.866 179 E CB 0.260 30.008 29.700 0.079 0.000 0.916 179 E HN 0.169 nan 8.360 nan 0.000 0.500 180 A N 1.377 123.984 122.820 -0.355 0.000 2.320 180 A HA 0.247 4.578 4.320 0.018 0.000 0.287 180 A C -0.288 177.395 177.584 0.165 0.000 1.181 180 A CA -0.397 51.406 52.037 -0.391 0.000 0.831 180 A CB 0.512 18.774 19.000 -1.229 0.000 1.102 180 A HN 0.208 nan 8.150 nan 0.000 0.513 181 Q N 1.150 121.089 119.800 0.232 0.000 2.221 181 Q HA 0.570 4.921 4.340 0.018 0.000 0.242 181 Q C 0.345 176.520 176.000 0.292 0.000 0.940 181 Q CA -0.529 55.415 55.803 0.234 0.000 0.896 181 Q CB 1.367 30.212 28.738 0.178 0.000 1.226 181 Q HN 0.897 nan 8.270 nan 0.000 0.463 182 A N 0.512 123.450 122.820 0.197 0.000 2.531 182 A HA 0.397 4.728 4.320 0.018 0.000 0.236 182 A C 1.139 178.833 177.584 0.183 0.000 1.062 182 A CA 0.823 52.965 52.037 0.175 0.000 0.760 182 A CB -0.710 18.334 19.000 0.074 0.000 0.995 182 A HN 1.003 nan 8.150 nan 0.000 0.501 183 G N 1.669 110.590 108.800 0.201 0.000 2.195 183 G HA2 -0.182 3.789 3.960 0.018 0.000 0.246 183 G HA3 -0.182 3.789 3.960 0.018 0.000 0.246 183 G C -0.041 174.963 174.900 0.172 0.000 0.984 183 G CA 0.368 45.564 45.100 0.160 0.000 0.633 183 G HN 0.838 nan 8.290 nan 0.000 0.525 184 D N 0.078 120.619 120.400 0.235 0.000 2.313 184 D HA 0.543 5.194 4.640 0.018 0.000 0.247 184 D C 0.477 176.875 176.300 0.163 0.000 1.094 184 D CA -0.128 54.000 54.000 0.213 0.000 0.925 184 D CB 1.781 42.754 40.800 0.288 0.000 1.188 184 D HN 0.138 nan 8.370 nan 0.000 0.430 185 V N 2.022 121.992 119.914 0.093 0.000 2.439 185 V HA 0.333 4.464 4.120 0.018 0.000 0.282 185 V C -0.009 176.048 176.094 -0.061 0.000 1.039 185 V CA -0.623 61.681 62.300 0.008 0.000 0.913 185 V CB 1.777 33.548 31.823 -0.087 0.000 0.983 185 V HN 0.227 nan 8.190 nan 0.000 0.460 186 V N 6.313 126.121 119.914 -0.177 0.000 2.409 186 V HA 0.434 4.565 4.120 0.018 0.000 0.291 186 V C -0.257 175.497 176.094 -0.567 0.000 1.020 186 V CA -0.509 61.538 62.300 -0.421 0.000 0.848 186 V CB 1.709 33.097 31.823 -0.725 0.000 0.990 186 V HN 0.709 nan 8.190 nan 0.000 0.430 187 L N 5.610 126.537 121.223 -0.494 0.000 2.275 187 L HA 0.661 5.012 4.340 0.018 0.000 0.288 187 L C -1.352 175.204 176.870 -0.523 0.000 1.046 187 L CA -0.042 54.526 54.840 -0.453 0.000 0.805 187 L CB 0.767 42.623 42.059 -0.339 0.000 1.193 187 L HN 0.490 nan 8.230 nan 0.000 0.426 188 F N 2.517 122.309 119.950 -0.262 0.000 2.532 188 F HA 0.434 4.972 4.527 0.018 0.000 0.321 188 F C 0.104 175.893 175.800 -0.018 0.000 1.089 188 F CA -0.673 57.225 58.000 -0.171 0.000 0.926 188 F CB 1.387 40.001 39.000 -0.644 0.000 1.168 188 F HN 0.378 nan 8.300 nan 0.000 0.459 189 H N 1.468 120.737 119.070 0.333 0.000 2.620 189 H HA 0.166 4.733 4.556 0.018 0.000 0.313 189 H C 1.022 176.651 175.328 0.502 0.000 1.075 189 H CA 0.118 56.376 56.048 0.351 0.000 1.397 189 H CB 1.610 31.549 29.762 0.295 0.000 1.446 189 H HN 0.958 nan 8.280 nan 0.000 0.493 190 G N 2.988 112.123 108.800 0.558 0.000 2.469 190 G HA2 -0.211 3.760 3.960 0.018 0.000 0.219 190 G HA3 -0.211 3.760 3.960 0.018 0.000 0.219 190 G C 0.576 175.778 174.900 0.503 0.000 1.150 190 G CA 1.249 46.524 45.100 0.292 0.000 0.763 190 G HN 0.791 nan 8.290 nan 0.000 0.561 191 C N -5.477 114.236 119.300 0.690 0.000 3.275 191 C HA 0.504 4.975 4.460 0.018 0.000 0.340 191 C C 0.356 175.655 174.990 0.514 0.000 1.366 191 C CA -0.956 58.423 59.018 0.602 0.000 1.227 191 C CB 0.613 28.690 27.740 0.563 0.000 1.512 191 C HN 0.959 nan 8.230 nan 0.000 0.461 192 C N 2.375 121.906 119.300 0.385 0.000 3.896 192 C HA -0.124 4.347 4.460 0.018 0.000 0.300 192 C C 0.601 175.745 174.990 0.257 0.000 1.322 192 C CA 1.154 60.311 59.018 0.231 0.000 2.130 192 C CB -3.295 24.476 27.740 0.051 0.000 1.363 192 C HN 1.270 nan 8.230 nan 0.000 0.642 193 H N 1.828 121.021 119.070 0.205 0.000 3.167 193 H HA 0.002 4.569 4.556 0.019 0.000 0.306 193 H C 0.539 175.873 175.328 0.010 0.000 0.965 193 H CA 1.668 57.743 56.048 0.046 0.000 1.408 193 H CB 0.392 30.130 29.762 -0.041 0.000 1.406 193 H HN 0.819 nan 8.280 nan 0.000 0.576 194 N N 6.443 124.928 118.700 -0.359 0.000 2.424 194 N HA 0.155 4.906 4.740 0.018 0.000 0.271 194 N C -1.943 173.329 175.510 -0.397 0.000 0.985 194 N CA -1.866 51.071 53.050 -0.187 0.000 0.921 194 N CB 1.448 39.942 38.487 0.012 0.000 1.149 194 N HN 0.428 nan 8.380 nan 0.000 0.492 195 P HA 0.040 nan 4.420 nan 0.000 0.261 195 P C 1.033 178.125 177.300 -0.346 0.000 1.268 195 P CA 0.393 63.281 63.100 -0.353 0.000 0.833 195 P CB 0.334 31.830 31.700 -0.341 0.000 1.231 196 T N -3.648 110.705 114.554 -0.335 0.000 2.821 196 T HA 0.083 4.444 4.350 0.018 0.000 0.267 196 T C 1.779 176.504 174.700 0.040 0.000 1.046 196 T CA 1.552 63.422 62.100 -0.383 0.000 1.139 196 T CB -1.391 67.199 68.868 -0.463 0.000 0.871 196 T HN 0.196 nan 8.240 nan 0.000 0.454 197 G N 1.142 110.044 108.800 0.170 0.000 2.179 197 G HA2 -0.170 3.801 3.960 0.018 0.000 0.260 197 G HA3 -0.170 3.801 3.960 0.018 0.000 0.260 197 G C 0.003 175.038 174.900 0.225 0.000 0.977 197 G CA 0.105 45.327 45.100 0.203 0.000 0.641 197 G HN 0.599 nan 8.290 nan 0.000 0.533 198 I N 1.872 122.581 120.570 0.231 0.000 2.312 198 I HA 0.434 4.615 4.170 0.018 0.000 0.290 198 I C -0.493 175.763 176.117 0.231 0.000 1.008 198 I CA -0.853 60.572 61.300 0.209 0.000 1.226 198 I CB 1.150 39.266 38.000 0.193 0.000 1.371 198 I HN -0.029 nan 8.210 nan 0.000 0.468 199 D N 7.768 128.290 120.400 0.204 0.000 2.299 199 D HA 0.527 5.178 4.640 0.018 0.000 0.243 199 D C -2.343 173.964 176.300 0.012 0.000 0.982 199 D CA -1.330 52.801 54.000 0.219 0.000 0.924 199 D CB 1.566 42.569 40.800 0.340 0.000 1.238 199 D HN 0.183 nan 8.370 nan 0.000 0.484 200 P HA 0.155 nan 4.420 nan 0.000 0.274 200 P C 0.005 177.120 177.300 -0.308 0.000 1.231 200 P CA -0.316 62.490 63.100 -0.489 0.000 0.790 200 P CB 0.435 31.475 31.700 -1.101 0.000 0.951 201 T N -0.557 113.864 114.554 -0.221 0.000 2.754 201 T HA 0.089 4.450 4.350 0.018 0.000 0.286 201 T C 1.099 175.840 174.700 0.068 0.000 0.997 201 T CA -0.560 61.516 62.100 -0.039 0.000 0.982 201 T CB 0.176 68.998 68.868 -0.077 0.000 1.027 201 T HN 0.169 nan 8.240 nan 0.000 0.529 202 L N 0.769 122.102 121.223 0.182 0.000 2.079 202 L HA -0.055 4.296 4.340 0.018 0.000 0.210 202 L C 2.511 179.487 176.870 0.177 0.000 1.081 202 L CA 1.774 56.775 54.840 0.267 0.000 0.752 202 L CB -1.109 41.054 42.059 0.174 0.000 0.896 202 L HN 0.704 nan 8.230 nan 0.000 0.433 203 E N -0.337 119.893 120.200 0.050 0.000 2.077 203 E HA -0.253 4.108 4.350 0.018 0.000 0.193 203 E C 2.102 178.674 176.600 -0.047 0.000 0.989 203 E CA 1.546 57.945 56.400 -0.002 0.000 0.800 203 E CB -0.452 29.214 29.700 -0.057 0.000 0.746 203 E HN 0.707 nan 8.360 nan 0.000 0.452 204 Q N -0.503 119.184 119.800 -0.189 0.000 2.123 204 Q HA -0.099 4.252 4.340 0.018 0.000 0.199 204 Q C 2.124 178.131 176.000 0.013 0.000 0.966 204 Q CA 0.995 56.576 55.803 -0.371 0.000 0.845 204 Q CB -0.262 27.995 28.738 -0.800 0.000 0.907 204 Q HN 0.359 nan 8.270 nan 0.000 0.439 205 W N 1.597 122.943 121.300 0.076 0.000 2.355 205 W HA -0.200 4.471 4.660 0.019 0.000 0.309 205 W C 2.413 179.031 176.519 0.165 0.000 1.206 205 W CA 0.822 58.282 57.345 0.192 0.000 1.284 205 W CB 0.033 29.605 29.460 0.188 0.000 1.145 205 W HN 0.208 nan 8.180 nan 0.000 0.502 206 Q N -0.676 119.320 119.800 0.327 0.000 2.061 206 Q HA -0.199 4.152 4.340 0.018 0.000 0.204 206 Q C 2.028 178.090 176.000 0.104 0.000 0.984 206 Q CA 2.311 58.209 55.803 0.158 0.000 0.846 206 Q CB -0.725 28.075 28.738 0.103 0.000 0.902 206 Q HN 0.206 nan 8.270 nan 0.000 0.421 207 T N 1.369 116.008 114.554 0.141 0.000 2.746 207 T HA -0.113 4.248 4.350 0.018 0.000 0.267 207 T C 1.850 176.656 174.700 0.177 0.000 1.039 207 T CA 0.911 63.106 62.100 0.159 0.000 1.142 207 T CB -0.205 68.820 68.868 0.262 0.000 0.866 207 T HN 0.171 nan 8.240 nan 0.000 0.444 208 L N 0.645 122.036 121.223 0.279 0.000 2.083 208 L HA -0.097 4.254 4.340 0.018 0.000 0.209 208 L C 3.016 179.934 176.870 0.081 0.000 1.083 208 L CA 1.115 56.141 54.840 0.311 0.000 0.752 208 L CB -0.655 41.670 42.059 0.445 0.000 0.899 208 L HN 0.250 nan 8.230 nan 0.000 0.433 209 A N -0.410 122.258 122.820 -0.253 0.000 1.877 209 A HA -0.260 4.071 4.320 0.018 0.000 0.216 209 A C 2.223 179.613 177.584 -0.322 0.000 1.186 209 A CA 1.633 53.196 52.037 -0.789 0.000 0.620 209 A CB -0.491 18.133 19.000 -0.626 0.000 0.822 209 A HN 0.462 nan 8.150 nan 0.000 0.443 210 Q N -1.180 118.512 119.800 -0.180 0.000 2.050 210 Q HA -0.169 4.182 4.340 0.018 0.000 0.202 210 Q C 2.145 178.042 176.000 -0.170 0.000 0.980 210 Q CA 1.470 57.178 55.803 -0.158 0.000 0.840 210 Q CB -0.373 28.310 28.738 -0.092 0.000 0.898 210 Q HN 0.579 nan 8.270 nan 0.000 0.424 211 L N 0.545 121.694 121.223 -0.124 0.000 2.012 211 L HA -0.214 4.137 4.340 0.018 0.000 0.210 211 L C 2.411 179.016 176.870 -0.443 0.000 1.073 211 L CA 2.116 56.827 54.840 -0.215 0.000 0.748 211 L CB -0.964 41.045 42.059 -0.084 0.000 0.891 211 L HN 0.100 nan 8.230 nan 0.000 0.431 212 S N -1.291 114.281 115.700 -0.213 0.000 2.365 212 S HA -0.208 4.273 4.470 0.018 0.000 0.225 212 S C 1.990 176.500 174.600 -0.150 0.000 1.039 212 S CA 1.833 59.994 58.200 -0.065 0.000 1.033 212 S CB -0.542 63.024 63.200 0.610 0.000 0.887 212 S HN 0.335 nan 8.310 nan 0.000 0.447 213 V N 1.635 121.429 119.914 -0.200 0.000 2.287 213 V HA -0.178 3.953 4.120 0.018 0.000 0.248 213 V C 2.487 178.429 176.094 -0.254 0.000 1.053 213 V CA 2.338 64.457 62.300 -0.303 0.000 1.027 213 V CB -0.874 30.701 31.823 -0.414 0.000 0.646 213 V HN 0.553 nan 8.190 nan 0.000 0.447 214 E N -0.292 119.738 120.200 -0.283 0.000 2.110 214 E HA -0.185 4.176 4.350 0.018 0.000 0.193 214 E C 2.131 178.542 176.600 -0.315 0.000 0.988 214 E CA 0.862 57.108 56.400 -0.257 0.000 0.804 214 E CB -0.076 29.487 29.700 -0.230 0.000 0.745 214 E HN 0.407 nan 8.360 nan 0.000 0.458 215 K N -0.592 119.483 120.400 -0.542 0.000 2.418 215 K HA 0.041 4.372 4.320 0.018 0.000 0.195 215 K C 0.994 177.309 176.600 -0.476 0.000 1.035 215 K CA 0.767 56.658 56.287 -0.660 0.000 1.003 215 K CB 0.592 32.256 32.500 -1.392 0.000 0.793 215 K HN 0.264 nan 8.250 nan 0.000 0.494 216 G N 1.751 110.354 108.800 -0.328 0.000 2.225 216 G HA2 -0.171 3.800 3.960 0.018 0.000 0.264 216 G HA3 -0.171 3.800 3.960 0.018 0.000 0.264 216 G C -0.419 174.556 174.900 0.126 0.000 1.060 216 G CA -0.176 44.886 45.100 -0.064 0.000 0.833 216 G HN 0.066 nan 8.290 nan 0.000 0.498 217 W N -1.218 120.163 121.300 0.136 0.000 2.283 217 W HA 0.709 5.380 4.660 0.018 0.000 0.341 217 W C 0.198 176.826 176.519 0.182 0.000 1.206 217 W CA -1.667 55.758 57.345 0.133 0.000 1.294 217 W CB 0.786 30.318 29.460 0.121 0.000 1.154 217 W HN 0.210 nan 8.180 nan 0.000 0.613 218 L N 4.858 126.307 121.223 0.378 0.000 2.277 218 L HA 0.461 4.812 4.340 0.018 0.000 0.284 218 L C -2.402 174.601 176.870 0.222 0.000 1.028 218 L CA -2.199 52.802 54.840 0.268 0.000 0.835 218 L CB 0.600 42.780 42.059 0.201 0.000 1.215 218 L HN -0.035 nan 8.230 nan 0.000 0.425 219 P HA 0.224 nan 4.420 nan 0.000 0.271 219 P C -1.400 176.012 177.300 0.186 0.000 1.216 219 P CA -0.271 62.971 63.100 0.236 0.000 0.771 219 P CB 0.908 32.828 31.700 0.366 0.000 0.864 220 L N 5.073 126.330 121.223 0.056 0.000 2.406 220 L HA 0.530 4.881 4.340 0.018 0.000 0.270 220 L C -1.721 175.159 176.870 0.018 0.000 0.982 220 L CA -0.783 54.114 54.840 0.096 0.000 0.843 220 L CB 0.135 42.215 42.059 0.035 0.000 1.225 220 L HN 0.115 nan 8.230 nan 0.000 0.412 221 F N 3.323 123.297 119.950 0.039 0.000 2.408 221 F HA 0.381 4.919 4.527 0.018 0.000 0.344 221 F C 0.515 176.341 175.800 0.044 0.000 1.112 221 F CA -0.274 57.735 58.000 0.016 0.000 1.096 221 F CB 1.258 40.184 39.000 -0.125 0.000 1.129 221 F HN 0.454 nan 8.300 nan 0.000 0.486 222 D N 4.042 124.543 120.400 0.168 0.000 2.412 222 D HA 0.125 4.776 4.640 0.018 0.000 0.224 222 D C -1.387 175.055 176.300 0.236 0.000 1.093 222 D CA -0.190 53.881 54.000 0.119 0.000 0.850 222 D CB 0.298 41.091 40.800 -0.013 0.000 1.046 222 D HN 0.186 nan 8.370 nan 0.000 0.507 223 F N 3.585 123.541 119.950 0.011 0.000 2.363 223 F HA 0.499 5.038 4.527 0.020 0.000 0.366 223 F C 0.394 176.127 175.800 -0.113 0.000 1.083 223 F CA -1.330 56.670 58.000 0.001 0.000 1.176 223 F CB 0.836 39.822 39.000 -0.023 0.000 1.432 223 F HN 0.455 nan 8.300 nan 0.000 0.482 224 A N 3.375 126.129 122.820 -0.110 0.000 2.343 224 A HA 0.179 4.510 4.320 0.018 0.000 0.223 224 A C -0.146 177.068 177.584 -0.618 0.000 1.214 224 A CA 0.284 52.061 52.037 -0.433 0.000 0.900 224 A CB -0.219 18.429 19.000 -0.586 0.000 0.942 224 A HN 0.523 nan 8.150 nan 0.000 0.507 225 Y N 0.041 120.275 120.300 -0.111 0.000 2.698 225 Y HA 0.291 4.852 4.550 0.019 0.000 0.261 225 Y C 0.586 176.511 175.900 0.040 0.000 1.104 225 Y CA -0.837 57.285 58.100 0.036 0.000 1.145 225 Y CB -0.006 38.491 38.460 0.062 0.000 1.191 225 Y HN 0.398 nan 8.280 nan 0.000 0.564 226 Q N 0.770 120.386 119.800 -0.306 0.000 2.247 226 Q HA 0.317 4.668 4.340 0.018 0.000 0.288 226 Q C 1.194 177.153 176.000 -0.069 0.000 1.079 226 Q CA 1.601 57.168 55.803 -0.393 0.000 0.932 226 Q CB 0.193 28.436 28.738 -0.826 0.000 1.133 226 Q HN 0.787 nan 8.270 nan 0.000 0.377 227 G N 3.315 112.100 108.800 -0.025 0.000 2.218 227 G HA2 -0.269 3.702 3.960 0.018 0.000 0.216 227 G HA3 -0.269 3.702 3.960 0.018 0.000 0.216 227 G C 0.199 174.955 174.900 -0.240 0.000 0.994 227 G CA 0.088 45.087 45.100 -0.168 0.000 0.637 227 G HN 0.659 nan 8.290 nan 0.000 0.505 228 F N 1.438 121.397 119.950 0.016 0.000 2.776 228 F HA 0.569 5.105 4.527 0.016 0.000 0.300 228 F C 2.458 178.275 175.800 0.029 0.000 1.116 228 F CA 1.209 59.221 58.000 0.020 0.000 1.375 228 F CB 0.306 39.346 39.000 0.066 0.000 1.109 228 F HN 0.375 nan 8.300 nan 0.000 0.585 229 A N 0.449 123.392 122.820 0.205 0.000 1.922 229 A HA 0.156 4.487 4.320 0.018 0.000 0.216 229 A C 2.029 179.677 177.584 0.106 0.000 1.370 229 A CA 0.767 52.907 52.037 0.172 0.000 0.627 229 A CB -0.096 19.033 19.000 0.215 0.000 1.060 229 A HN 0.232 nan 8.150 nan 0.000 0.487 230 R N -2.266 118.285 120.500 0.086 0.000 2.302 230 R HA 0.427 4.778 4.340 0.018 0.000 0.187 230 R C 0.677 176.974 176.300 -0.006 0.000 0.904 230 R CA 0.659 56.786 56.100 0.045 0.000 1.105 230 R CB 0.920 31.259 30.300 0.066 0.000 1.239 230 R HN 0.630 nan 8.270 nan 0.000 0.620 234 E N 1.391 121.610 120.200 0.031 0.000 2.047 234 E HA -0.174 4.187 4.350 0.018 0.000 0.191 234 E C 1.633 178.266 176.600 0.055 0.000 0.987 234 E CA 1.641 58.067 56.400 0.043 0.000 0.799 234 E CB 0.076 29.791 29.700 0.025 0.000 0.752 234 E HN 0.456 nan 8.360 nan 0.000 0.449 235 E N 1.195 121.426 120.200 0.051 0.000 2.085 235 E HA -0.169 4.192 4.350 0.018 0.000 0.194 235 E C 1.644 178.308 176.600 0.107 0.000 0.994 235 E CA 1.351 57.792 56.400 0.068 0.000 0.801 235 E CB -0.158 29.579 29.700 0.062 0.000 0.743 235 E HN 0.171 nan 8.360 nan 0.000 0.453 236 D N -0.342 120.145 120.400 0.146 0.000 2.310 236 D HA -0.061 4.590 4.640 0.018 0.000 0.212 236 D C 1.165 177.635 176.300 0.284 0.000 0.965 236 D CA 1.108 55.257 54.000 0.248 0.000 0.879 236 D CB -0.030 40.939 40.800 0.281 0.000 0.921 236 D HN 0.234 nan 8.370 nan 0.000 0.510 237 A N 0.651 123.579 122.820 0.180 0.000 2.348 237 A HA 0.031 4.362 4.320 0.018 0.000 0.224 237 A C 1.800 179.287 177.584 -0.162 0.000 1.227 237 A CA 0.002 52.040 52.037 0.001 0.000 0.885 237 A CB -0.237 18.819 19.000 0.092 0.000 0.933 237 A HN 0.273 nan 8.150 nan 0.000 0.506 238 E N -0.242 119.905 120.200 -0.089 0.000 2.204 238 E HA -0.090 4.271 4.350 0.018 0.000 0.195 238 E C 1.728 178.189 176.600 -0.231 0.000 0.990 238 E CA 1.085 57.427 56.400 -0.096 0.000 0.821 238 E CB -0.518 29.182 29.700 -0.001 0.000 0.750 238 E HN 0.340 nan 8.360 nan 0.000 0.477 239 G N 1.994 110.488 108.800 -0.510 0.000 2.414 239 G HA2 -0.246 3.725 3.960 0.018 0.000 0.215 239 G HA3 -0.246 3.725 3.960 0.018 0.000 0.215 239 G C 1.554 175.960 174.900 -0.825 0.000 1.188 239 G CA 0.865 45.293 45.100 -1.121 0.000 0.783 239 G HN 0.276 nan 8.290 nan 0.000 0.537 240 L N 0.694 121.344 121.223 -0.955 0.000 2.042 240 L HA 0.028 4.379 4.340 0.018 0.000 0.210 240 L C 2.798 179.405 176.870 -0.439 0.000 1.076 240 L CA 1.761 55.944 54.840 -1.094 0.000 0.749 240 L CB -0.499 40.836 42.059 -1.207 0.000 0.893 240 L HN 0.137 nan 8.230 nan 0.000 0.432 241 R N -0.399 119.948 120.500 -0.254 0.000 2.120 241 R HA -0.054 4.297 4.340 0.018 0.000 0.234 241 R C 2.259 178.556 176.300 -0.005 0.000 1.123 241 R CA 1.054 57.121 56.100 -0.054 0.000 0.975 241 R CB -0.603 29.683 30.300 -0.024 0.000 0.866 241 R HN 0.557 nan 8.270 nan 0.000 0.446 242 A N 0.583 123.401 122.820 -0.002 0.000 1.930 242 A HA -0.140 4.191 4.320 0.018 0.000 0.217 242 A C 1.802 179.460 177.584 0.122 0.000 1.175 242 A CA 1.088 53.166 52.037 0.068 0.000 0.627 242 A CB -0.460 18.611 19.000 0.119 0.000 0.815 242 A HN 0.179 nan 8.150 nan 0.000 0.443 243 F N 0.115 120.059 119.950 -0.010 0.000 2.113 243 F HA -0.017 4.521 4.527 0.019 0.000 0.297 243 F C 2.741 178.635 175.800 0.156 0.000 1.103 243 F CA 1.027 59.115 58.000 0.146 0.000 1.248 243 F CB -0.481 38.571 39.000 0.087 0.000 0.999 243 F HN 0.238 nan 8.300 nan 0.000 0.475 244 A N -0.453 122.483 122.820 0.194 0.000 2.125 244 A HA 0.025 4.356 4.320 0.018 0.000 0.219 244 A C 2.226 179.823 177.584 0.021 0.000 1.156 244 A CA 1.408 53.487 52.037 0.070 0.000 0.671 244 A CB -1.096 17.885 19.000 -0.033 0.000 0.794 244 A HN 0.295 nan 8.150 nan 0.000 0.459 245 A N -1.351 121.488 122.820 0.033 0.000 2.123 245 A HA 0.267 4.598 4.320 0.018 0.000 0.214 245 A C 1.946 179.517 177.584 -0.022 0.000 1.152 245 A CA 1.199 53.232 52.037 -0.007 0.000 0.728 245 A CB -0.231 18.765 19.000 -0.006 0.000 0.814 245 A HN 0.498 nan 8.150 nan 0.000 0.464 246 M N -1.455 118.137 119.600 -0.014 0.000 2.338 246 M HA 0.198 4.689 4.480 0.018 0.000 0.276 246 M C -0.193 175.996 176.300 -0.186 0.000 1.057 246 M CA 0.108 55.338 55.300 -0.117 0.000 1.079 246 M CB 0.429 32.908 32.600 -0.202 0.000 1.547 246 M HN 0.255 nan 8.290 nan 0.000 0.549 247 H N 0.184 119.257 119.070 0.005 0.000 2.472 247 H HA 0.227 4.794 4.556 0.018 0.000 0.335 247 H C 0.158 175.503 175.328 0.028 0.000 1.136 247 H CA -0.057 56.019 56.048 0.046 0.000 1.264 247 H CB 2.012 31.861 29.762 0.145 0.000 1.486 247 H HN -0.136 nan 8.280 nan 0.000 0.517 248 K N 0.951 121.435 120.400 0.140 0.000 2.186 248 K HA 0.041 4.372 4.320 0.018 0.000 0.202 248 K C -0.022 176.646 176.600 0.113 0.000 1.052 248 K CA 0.874 57.212 56.287 0.085 0.000 0.965 248 K CB 0.502 33.040 32.500 0.063 0.000 0.746 248 K HN 0.610 nan 8.250 nan 0.000 0.457 249 E N -0.050 120.259 120.200 0.182 0.000 2.272 249 E HA 0.523 4.884 4.350 0.018 0.000 0.269 249 E C -1.282 175.439 176.600 0.201 0.000 0.877 249 E CA -0.725 55.779 56.400 0.174 0.000 0.755 249 E CB 1.954 31.760 29.700 0.176 0.000 1.192 249 E HN -0.198 nan 8.360 nan 0.000 0.422 250 L N 1.592 122.921 121.223 0.176 0.000 2.671 250 L HA 0.584 4.935 4.340 0.018 0.000 0.259 250 L C -1.132 175.859 176.870 0.202 0.000 1.021 250 L CA -0.499 54.458 54.840 0.195 0.000 0.871 250 L CB 1.433 43.605 42.059 0.189 0.000 1.472 250 L HN 0.543 nan 8.230 nan 0.000 0.410 251 I N 0.886 121.593 120.570 0.228 0.000 2.569 251 I HA 0.650 4.831 4.170 0.018 0.000 0.290 251 I C -1.272 174.982 176.117 0.229 0.000 1.088 251 I CA -0.867 60.562 61.300 0.215 0.000 1.047 251 I CB 2.353 40.488 38.000 0.224 0.000 1.237 251 I HN 0.161 nan 8.210 nan 0.000 0.421 252 V N 4.689 124.717 119.914 0.190 0.000 2.483 252 V HA 0.636 4.767 4.120 0.018 0.000 0.297 252 V C 0.009 176.187 176.094 0.140 0.000 1.027 252 V CA -0.600 61.800 62.300 0.167 0.000 0.855 252 V CB 1.725 33.592 31.823 0.074 0.000 0.995 252 V HN 0.807 nan 8.190 nan 0.000 0.424 253 A N 3.909 126.820 122.820 0.153 0.000 2.273 253 A HA 0.795 5.126 4.320 0.018 0.000 0.320 253 A C 0.290 177.920 177.584 0.077 0.000 1.358 253 A CA -0.319 51.788 52.037 0.117 0.000 0.910 253 A CB 0.540 19.620 19.000 0.133 0.000 1.159 253 A HN 0.980 nan 8.150 nan 0.000 0.526 254 S N 1.440 117.147 115.700 0.011 0.000 2.664 254 S HA 0.866 5.347 4.470 0.018 0.000 0.304 254 S C -0.094 174.383 174.600 -0.205 0.000 1.099 254 S CA -0.525 57.613 58.200 -0.103 0.000 1.003 254 S CB 1.762 64.849 63.200 -0.188 0.000 1.092 254 S HN 1.164 nan 8.310 nan 0.000 0.525 255 S N -0.331 115.154 115.700 -0.358 0.000 2.540 255 S HA 0.598 5.079 4.470 0.018 0.000 0.275 255 S C -1.513 172.818 174.600 -0.449 0.000 1.123 255 S CA -0.596 57.413 58.200 -0.318 0.000 0.907 255 S CB 0.857 63.917 63.200 -0.234 0.000 1.081 255 S HN 0.688 nan 8.310 nan 0.000 0.476 256 Y N 2.015 122.290 120.300 -0.042 0.000 2.531 256 Y HA 0.302 4.865 4.550 0.022 0.000 0.249 256 Y C 2.194 178.079 175.900 -0.025 0.000 1.168 256 Y CA -0.145 57.961 58.100 0.010 0.000 1.226 256 Y CB 0.239 38.639 38.460 -0.100 0.000 1.177 256 Y HN 0.599 nan 8.280 nan 0.000 0.527 257 S N 0.276 115.966 115.700 -0.016 0.000 2.370 257 S HA -0.202 4.279 4.470 0.018 0.000 0.226 257 S C 1.807 176.143 174.600 -0.439 0.000 1.033 257 S CA 1.810 59.907 58.200 -0.173 0.000 1.011 257 S CB -0.002 63.165 63.200 -0.055 0.000 0.852 257 S HN 0.390 nan 8.310 nan 0.000 0.457 258 K N 1.531 121.813 120.400 -0.197 0.000 2.141 258 K HA 0.098 4.429 4.320 0.018 0.000 0.202 258 K C 1.625 178.379 176.600 0.257 0.000 1.045 258 K CA 0.978 57.221 56.287 -0.072 0.000 0.971 258 K CB -0.213 32.211 32.500 -0.125 0.000 0.795 258 K HN 0.371 nan 8.250 nan 0.000 0.459 259 N N -0.090 118.843 118.700 0.388 0.000 2.512 259 N HA -0.099 4.651 4.740 0.018 0.000 0.183 259 N C 0.637 176.305 175.510 0.263 0.000 1.073 259 N CA 1.028 54.300 53.050 0.370 0.000 0.911 259 N CB -0.182 38.492 38.487 0.311 0.000 0.964 259 N HN 0.106 nan 8.380 nan 0.000 0.447 260 F N -0.815 119.248 119.950 0.188 0.000 2.706 260 F HA 0.417 4.952 4.527 0.014 0.000 0.313 260 F C 1.532 177.323 175.800 -0.015 0.000 1.096 260 F CA -0.061 58.007 58.000 0.114 0.000 1.219 260 F CB 0.511 39.475 39.000 -0.060 0.000 1.051 260 F HN 0.137 nan 8.300 nan 0.000 0.568 261 G N 1.483 110.269 108.800 -0.023 0.000 2.249 261 G HA2 -0.307 3.664 3.960 0.018 0.000 0.273 261 G HA3 -0.307 3.664 3.960 0.018 0.000 0.273 261 G C 0.491 175.267 174.900 -0.208 0.000 1.036 261 G CA 0.359 45.328 45.100 -0.218 0.000 0.824 261 G HN 0.406 nan 8.290 nan 0.000 0.504 262 L N -0.410 120.672 121.223 -0.236 0.000 2.928 262 L HA 0.274 4.625 4.340 0.018 0.000 0.246 262 L C 2.156 178.994 176.870 -0.053 0.000 1.239 262 L CA -0.842 53.954 54.840 -0.073 0.000 1.035 262 L CB -0.393 41.645 42.059 -0.035 0.000 1.360 262 L HN 0.296 nan 8.230 nan 0.000 0.529 263 Y N 1.091 121.447 120.300 0.094 0.000 1.967 263 Y HA -0.418 4.142 4.550 0.017 0.000 0.255 263 Y C 2.492 178.419 175.900 0.046 0.000 1.197 263 Y CA 2.164 60.304 58.100 0.067 0.000 1.088 263 Y CB -0.897 37.605 38.460 0.071 0.000 0.917 263 Y HN 0.555 nan 8.280 nan 0.000 0.497 264 N N -0.104 118.733 118.700 0.229 0.000 2.521 264 N HA -0.106 4.645 4.740 0.018 0.000 0.188 264 N C 0.738 176.291 175.510 0.070 0.000 1.146 264 N CA 1.001 54.126 53.050 0.124 0.000 0.893 264 N CB -0.385 38.164 38.487 0.104 0.000 0.975 264 N HN 0.425 nan 8.380 nan 0.000 0.451 265 E N 0.538 120.775 120.200 0.061 0.000 2.474 265 E HA 0.054 4.415 4.350 0.018 0.000 0.194 265 E C -0.243 176.348 176.600 -0.015 0.000 1.041 265 E CA -0.066 56.352 56.400 0.030 0.000 0.874 265 E CB 0.096 29.820 29.700 0.040 0.000 0.914 265 E HN 0.173 nan 8.360 nan 0.000 0.498 266 R N -0.130 120.368 120.500 -0.004 0.000 2.992 266 R HA -0.120 4.231 4.340 0.018 0.000 0.263 266 R C -0.802 175.463 176.300 -0.058 0.000 0.902 266 R CA 0.217 56.301 56.100 -0.028 0.000 0.667 266 R CB -3.042 27.223 30.300 -0.058 0.000 1.504 266 R HN -0.086 nan 8.270 nan 0.000 0.489 267 V N 0.573 120.475 119.914 -0.020 0.000 2.350 267 V HA 0.882 5.013 4.120 0.018 0.000 0.285 267 V C 1.089 177.284 176.094 0.168 0.000 1.014 267 V CA 0.031 62.336 62.300 0.008 0.000 0.831 267 V CB 2.084 33.892 31.823 -0.025 0.000 1.000 267 V HN 0.733 nan 8.190 nan 0.000 0.433 268 G N 2.803 111.719 108.800 0.193 0.000 2.749 268 G HA2 0.943 4.914 3.960 0.018 0.000 0.300 268 G HA3 0.943 4.914 3.960 0.018 0.000 0.300 268 G C -1.405 173.689 174.900 0.324 0.000 1.352 268 G CA -0.179 45.043 45.100 0.202 0.000 0.789 268 G HN 1.181 nan 8.290 nan 0.000 0.509 269 A N -1.768 121.175 122.820 0.204 0.000 2.589 269 A HA 0.623 4.954 4.320 0.018 0.000 0.296 269 A C -1.314 176.356 177.584 0.142 0.000 1.062 269 A CA -0.275 51.903 52.037 0.234 0.000 0.686 269 A CB 1.362 20.497 19.000 0.224 0.000 1.282 269 A HN 1.830 nan 8.150 nan 0.000 0.404 270 C N 1.794 121.194 119.300 0.167 0.000 2.301 270 C HA 0.798 5.269 4.460 0.018 0.000 0.323 270 C C 0.035 175.114 174.990 0.148 0.000 1.265 270 C CA 0.078 59.185 59.018 0.148 0.000 1.503 270 C CB -0.361 27.471 27.740 0.154 0.000 2.195 270 C HN 0.816 nan 8.230 nan 0.000 0.477 271 T N 6.427 121.053 114.554 0.119 0.000 2.794 271 T HA 0.537 4.898 4.350 0.018 0.000 0.280 271 T C -0.715 174.056 174.700 0.119 0.000 0.987 271 T CA -0.238 61.926 62.100 0.107 0.000 0.993 271 T CB 1.235 70.166 68.868 0.107 0.000 0.939 271 T HN 0.590 nan 8.240 nan 0.000 0.449 272 L N 4.838 126.103 121.223 0.069 0.000 2.322 272 L HA 0.754 5.104 4.340 0.018 0.000 0.281 272 L C -1.072 175.824 176.870 0.043 0.000 1.014 272 L CA -0.501 54.377 54.840 0.064 0.000 0.815 272 L CB 1.557 43.635 42.059 0.032 0.000 1.247 272 L HN 0.435 nan 8.230 nan 0.000 0.421 273 V N 4.329 124.287 119.914 0.073 0.000 2.656 273 V HA 0.964 5.095 4.120 0.018 0.000 0.307 273 V C -0.092 176.035 176.094 0.055 0.000 1.051 273 V CA -0.197 62.118 62.300 0.025 0.000 0.893 273 V CB 1.239 33.056 31.823 -0.010 0.000 0.999 273 V HN 0.998 nan 8.190 nan 0.000 0.426 274 A N 2.800 125.638 122.820 0.029 0.000 2.483 274 A HA 0.928 5.259 4.320 0.018 0.000 0.286 274 A C 1.037 178.637 177.584 0.027 0.000 1.207 274 A CA 0.079 52.149 52.037 0.055 0.000 0.764 274 A CB 1.207 20.248 19.000 0.069 0.000 1.341 274 A HN 1.207 nan 8.150 nan 0.000 0.428 275 A N -0.464 122.378 122.820 0.037 0.000 1.902 275 A HA 0.211 4.542 4.320 0.018 0.000 0.217 275 A C 0.590 178.175 177.584 0.003 0.000 1.181 275 A CA 2.415 54.464 52.037 0.019 0.000 0.623 275 A CB -0.764 18.252 19.000 0.026 0.000 0.818 275 A HN 1.046 nan 8.150 nan 0.000 0.443 276 D N -4.184 116.221 120.400 0.008 0.000 2.610 276 D HA 0.403 5.054 4.640 0.018 0.000 0.271 276 D C 0.658 176.959 176.300 0.001 0.000 1.174 276 D CA 0.075 54.075 54.000 -0.000 0.000 0.949 276 D CB 0.486 41.289 40.800 0.005 0.000 1.430 276 D HN 0.002 nan 8.370 nan 0.000 0.467 277 S N -0.905 114.792 115.700 -0.005 0.000 2.399 277 S HA -0.226 4.255 4.470 0.018 0.000 0.231 277 S C 1.499 176.107 174.600 0.014 0.000 1.022 277 S CA 0.960 59.157 58.200 -0.005 0.000 0.983 277 S CB -0.451 62.744 63.200 -0.010 0.000 0.803 277 S HN 0.544 nan 8.310 nan 0.000 0.480 278 E N 1.696 121.908 120.200 0.020 0.000 2.051 278 E HA -0.121 4.240 4.350 0.018 0.000 0.192 278 E C 1.958 178.586 176.600 0.047 0.000 0.991 278 E CA 1.833 58.252 56.400 0.032 0.000 0.799 278 E CB -0.742 28.974 29.700 0.027 0.000 0.748 278 E HN 0.623 nan 8.360 nan 0.000 0.449 279 T N 0.862 115.444 114.554 0.047 0.000 2.777 279 T HA -0.105 4.255 4.350 0.018 0.000 0.266 279 T C 1.938 176.690 174.700 0.087 0.000 1.040 279 T CA 1.247 63.387 62.100 0.067 0.000 1.141 279 T CB -0.405 68.501 68.868 0.063 0.000 0.868 279 T HN 0.058 nan 8.240 nan 0.000 0.444 280 V N 1.804 121.757 119.914 0.065 0.000 2.427 280 V HA -0.170 3.961 4.120 0.018 0.000 0.248 280 V C 1.956 178.111 176.094 0.101 0.000 1.051 280 V CA 1.998 64.338 62.300 0.068 0.000 1.048 280 V CB -0.536 31.289 31.823 0.003 0.000 0.666 280 V HN 0.347 nan 8.190 nan 0.000 0.456 281 D N -0.382 120.069 120.400 0.084 0.000 2.144 281 D HA -0.161 4.490 4.640 0.018 0.000 0.199 281 D C 2.268 178.666 176.300 0.163 0.000 0.984 281 D CA 1.460 55.536 54.000 0.127 0.000 0.834 281 D CB -0.254 40.595 40.800 0.082 0.000 0.955 281 D HN 0.422 nan 8.370 nan 0.000 0.465 282 R N 0.393 120.970 120.500 0.128 0.000 2.066 282 R HA -0.053 4.298 4.340 0.018 0.000 0.232 282 R C 2.078 178.477 176.300 0.165 0.000 1.131 282 R CA 1.469 57.643 56.100 0.124 0.000 0.955 282 R CB -0.181 30.179 30.300 0.099 0.000 0.851 282 R HN 0.116 nan 8.270 nan 0.000 0.432 283 A N 0.231 123.172 122.820 0.202 0.000 1.902 283 A HA -0.183 4.148 4.320 0.018 0.000 0.217 283 A C 1.997 179.728 177.584 0.246 0.000 1.181 283 A CA 1.216 53.428 52.037 0.292 0.000 0.623 283 A CB -0.809 18.386 19.000 0.326 0.000 0.818 283 A HN 0.505 nan 8.150 nan 0.000 0.443 284 F N 2.004 121.958 119.950 0.008 0.000 2.250 284 F HA -0.187 4.351 4.527 0.017 0.000 0.301 284 F C 2.732 178.523 175.800 -0.016 0.000 1.077 284 F CA 1.508 59.470 58.000 -0.063 0.000 1.348 284 F CB -0.311 38.667 39.000 -0.036 0.000 1.040 284 F HN 0.347 nan 8.300 nan 0.000 0.509 285 S N -0.769 114.966 115.700 0.058 0.000 2.399 285 S HA -0.208 4.273 4.470 0.018 0.000 0.231 285 S C 1.842 176.414 174.600 -0.047 0.000 1.022 285 S CA 1.018 59.201 58.200 -0.028 0.000 0.983 285 S CB -0.524 62.702 63.200 0.043 0.000 0.803 285 S HN 0.466 nan 8.310 nan 0.000 0.480 286 Q N 0.327 120.163 119.800 0.060 0.000 2.245 286 Q HA 0.180 4.531 4.340 0.018 0.000 0.201 286 Q C 2.034 178.108 176.000 0.123 0.000 0.955 286 Q CA 0.944 56.830 55.803 0.138 0.000 0.870 286 Q CB -0.353 28.561 28.738 0.293 0.000 0.945 286 Q HN 0.751 nan 8.270 nan 0.000 0.461 287 M N 0.419 119.972 119.600 -0.078 0.000 2.200 287 M HA -0.133 4.358 4.480 0.018 0.000 0.265 287 M C 1.613 177.745 176.300 -0.281 0.000 1.066 287 M CA 1.429 56.583 55.300 -0.243 0.000 1.127 287 M CB 0.170 32.450 32.600 -0.534 0.000 1.379 287 M HN -0.071 nan 8.290 nan 0.000 0.420 288 K N 0.238 120.384 120.400 -0.422 0.000 2.148 288 K HA -0.049 4.282 4.320 0.018 0.000 0.204 288 K C 1.959 178.437 176.600 -0.203 0.000 1.050 288 K CA 1.298 57.369 56.287 -0.359 0.000 0.942 288 K CB -0.258 32.007 32.500 -0.391 0.000 0.724 288 K HN 0.437 nan 8.250 nan 0.000 0.446 289 A N 1.391 124.132 122.820 -0.132 0.000 1.930 289 A HA -0.092 4.239 4.320 0.018 0.000 0.217 289 A C 2.342 179.880 177.584 -0.076 0.000 1.175 289 A CA 1.742 53.731 52.037 -0.081 0.000 0.627 289 A CB -0.625 18.357 19.000 -0.031 0.000 0.815 289 A HN 0.318 nan 8.150 nan 0.000 0.443 290 A N -0.275 122.516 122.820 -0.048 0.000 1.969 290 A HA -0.019 4.312 4.320 0.018 0.000 0.218 290 A C 2.078 179.594 177.584 -0.115 0.000 1.169 290 A CA 1.440 53.460 52.037 -0.029 0.000 0.635 290 A CB -0.502 18.536 19.000 0.062 0.000 0.810 290 A HN 0.499 nan 8.150 nan 0.000 0.445 291 I N -1.278 119.176 120.570 -0.194 0.000 2.333 291 I HA -0.166 4.015 4.170 0.018 0.000 0.246 291 I C 2.632 178.489 176.117 -0.433 0.000 1.106 291 I CA 1.093 62.160 61.300 -0.389 0.000 1.411 291 I CB -0.295 37.487 38.000 -0.364 0.000 1.082 291 I HN 0.352 nan 8.210 nan 0.000 0.420 292 R N 1.014 121.352 120.500 -0.270 0.000 2.103 292 R HA -0.169 4.182 4.340 0.018 0.000 0.242 292 R C 1.753 177.947 176.300 -0.178 0.000 1.142 292 R CA 1.625 57.599 56.100 -0.210 0.000 0.960 292 R CB -0.112 30.101 30.300 -0.146 0.000 0.858 292 R HN 0.214 nan 8.270 nan 0.000 0.439 293 V N 1.680 121.506 119.914 -0.146 0.000 3.646 293 V HA -0.023 4.108 4.120 0.018 0.000 0.277 293 V C 1.165 177.203 176.094 -0.093 0.000 1.274 293 V CA 0.599 62.841 62.300 -0.097 0.000 1.164 293 V CB -0.095 31.691 31.823 -0.061 0.000 0.926 293 V HN 0.388 nan 8.190 nan 0.000 0.442 294 N N 1.096 119.696 118.700 -0.166 0.000 2.831 294 N HA 0.022 4.773 4.740 0.018 0.000 0.233 294 N C 1.316 176.795 175.510 -0.052 0.000 1.031 294 N CA 1.217 54.203 53.050 -0.107 0.000 1.198 294 N CB 0.253 38.662 38.487 -0.131 0.000 1.595 294 N HN 0.456 nan 8.380 nan 0.000 0.588 295 Y N -1.250 119.048 120.300 -0.005 0.000 2.588 295 Y HA 0.582 5.143 4.550 0.020 0.000 0.247 295 Y C 1.246 177.143 175.900 -0.005 0.000 1.157 295 Y CA 0.311 58.411 58.100 -0.000 0.000 1.215 295 Y CB -0.051 38.412 38.460 0.006 0.000 1.245 295 Y HN 0.148 nan 8.280 nan 0.000 0.534 296 S N 0.753 116.300 115.700 -0.254 0.000 2.260 296 S HA -0.271 4.210 4.470 0.018 0.000 0.243 296 S C 0.414 174.949 174.600 -0.109 0.000 1.065 296 S CA 1.901 60.001 58.200 -0.167 0.000 2.199 296 S CB -1.822 61.330 63.200 -0.081 0.000 1.307 296 S HN 1.279 nan 8.310 nan 0.000 0.497 297 S N 2.186 117.960 115.700 0.124 0.000 2.579 297 S HA 0.790 5.271 4.470 0.018 0.000 0.272 297 S C -3.242 171.585 174.600 0.377 0.000 1.141 297 S CA -0.861 57.463 58.200 0.207 0.000 0.843 297 S CB 2.553 65.838 63.200 0.141 0.000 1.122 297 S HN 0.626 nan 8.310 nan 0.000 0.468 298 P HA 0.418 nan 4.420 nan 0.000 0.276 298 P C -2.765 174.529 177.300 -0.010 0.000 1.244 298 P CA -1.605 61.536 63.100 0.068 0.000 0.801 298 P CB -0.468 31.245 31.700 0.022 0.000 1.006 299 P HA 0.106 nan 4.420 nan 0.000 0.276 299 P C 0.422 177.662 177.300 -0.099 0.000 1.243 299 P CA -0.039 63.018 63.100 -0.072 0.000 0.768 299 P CB 0.760 32.408 31.700 -0.086 0.000 0.856 300 A N 3.403 126.185 122.820 -0.063 0.000 1.897 300 A HA -0.210 4.121 4.320 0.018 0.000 0.215 300 A C 2.160 179.688 177.584 -0.092 0.000 1.181 300 A CA 1.616 53.602 52.037 -0.085 0.000 0.620 300 A CB -1.641 17.332 19.000 -0.045 0.000 0.821 300 A HN 0.658 nan 8.150 nan 0.000 0.443 301 H N -0.140 118.857 119.070 -0.121 0.000 2.265 301 H HA -0.144 4.410 4.556 -0.003 0.000 0.293 301 H C 2.231 177.473 175.328 -0.144 0.000 1.089 301 H CA 2.470 58.452 56.048 -0.110 0.000 1.244 301 H CB -0.688 29.025 29.762 -0.081 0.000 1.355 301 H HN 0.353 nan 8.280 nan 0.000 0.485 302 G N -0.400 108.308 108.800 -0.153 0.000 2.459 302 G HA2 -0.292 3.679 3.960 0.018 0.000 0.217 302 G HA3 -0.292 3.679 3.960 0.018 0.000 0.217 302 G C 1.909 176.581 174.900 -0.380 0.000 1.183 302 G CA 1.351 46.304 45.100 -0.245 0.000 0.776 302 G HN 0.648 nan 8.290 nan 0.000 0.552 303 A N 0.398 122.943 122.820 -0.458 0.000 1.969 303 A HA 0.079 4.410 4.320 0.018 0.000 0.218 303 A C 2.686 180.012 177.584 -0.431 0.000 1.169 303 A CA 2.135 53.749 52.037 -0.705 0.000 0.635 303 A CB -0.461 17.844 19.000 -1.158 0.000 0.810 303 A HN 0.314 nan 8.150 nan 0.000 0.445 304 S N -0.453 115.048 115.700 -0.333 0.000 2.383 304 S HA -0.116 4.365 4.470 0.018 0.000 0.227 304 S C 1.884 176.336 174.600 -0.247 0.000 1.026 304 S CA 1.334 59.399 58.200 -0.226 0.000 0.981 304 S CB -0.385 62.710 63.200 -0.174 0.000 0.818 304 S HN 0.352 nan 8.310 nan 0.000 0.472 305 V N 1.447 121.151 119.914 -0.349 0.000 2.295 305 V HA -0.148 3.983 4.120 0.018 0.000 0.246 305 V C 2.317 178.187 176.094 -0.374 0.000 1.049 305 V CA 1.481 63.584 62.300 -0.329 0.000 1.024 305 V CB -0.693 30.911 31.823 -0.364 0.000 0.648 305 V HN 0.332 nan 8.190 nan 0.000 0.447 306 V N 0.211 119.798 119.914 -0.544 0.000 2.295 306 V HA -0.267 3.864 4.120 0.018 0.000 0.246 306 V C 2.692 178.477 176.094 -0.515 0.000 1.049 306 V CA 2.115 63.905 62.300 -0.851 0.000 1.024 306 V CB -1.113 30.045 31.823 -1.108 0.000 0.648 306 V HN 0.568 nan 8.190 nan 0.000 0.447 307 A N -0.502 122.159 122.820 -0.265 0.000 1.933 307 A HA -0.220 4.111 4.320 0.018 0.000 0.218 307 A C 2.390 179.876 177.584 -0.164 0.000 1.175 307 A CA 2.461 54.403 52.037 -0.158 0.000 0.628 307 A CB -0.947 18.032 19.000 -0.035 0.000 0.814 307 A HN 0.508 nan 8.150 nan 0.000 0.444 308 T N 0.339 114.793 114.554 -0.167 0.000 2.708 308 T HA -0.100 4.261 4.350 0.018 0.000 0.266 308 T C 1.806 176.397 174.700 -0.183 0.000 1.037 308 T CA 1.558 63.557 62.100 -0.169 0.000 1.146 308 T CB -0.390 68.392 68.868 -0.144 0.000 0.865 308 T HN 0.429 nan 8.240 nan 0.000 0.435 309 I N 0.655 121.119 120.570 -0.177 0.000 2.202 309 I HA -0.114 4.067 4.170 0.018 0.000 0.242 309 I C 2.222 178.277 176.117 -0.103 0.000 1.091 309 I CA 1.253 62.482 61.300 -0.119 0.000 1.368 309 I CB -0.358 37.597 38.000 -0.075 0.000 1.058 309 I HN 0.186 nan 8.210 nan 0.000 0.410 310 L N 0.330 121.455 121.223 -0.165 0.000 2.201 310 L HA -0.138 4.213 4.340 0.018 0.000 0.212 310 L C 2.313 179.137 176.870 -0.076 0.000 1.105 310 L CA 1.314 56.083 54.840 -0.119 0.000 0.775 310 L CB -0.491 41.454 42.059 -0.190 0.000 0.913 310 L HN 0.356 nan 8.230 nan 0.000 0.440 311 S N -2.072 113.570 115.700 -0.096 0.000 2.577 311 S HA 0.044 4.525 4.470 0.018 0.000 0.219 311 S C 0.603 175.158 174.600 -0.075 0.000 0.962 311 S CA -0.494 57.661 58.200 -0.075 0.000 0.921 311 S CB -0.232 62.922 63.200 -0.077 0.000 0.789 311 S HN 0.341 nan 8.310 nan 0.000 0.497 312 N N 1.215 119.866 118.700 -0.082 0.000 2.442 312 N HA 0.204 4.955 4.740 0.018 0.000 0.274 312 N C -0.597 174.889 175.510 -0.041 0.000 1.002 312 N CA -0.203 52.796 53.050 -0.084 0.000 0.910 312 N CB 1.802 40.203 38.487 -0.143 0.000 1.244 312 N HN -0.123 nan 8.380 nan 0.000 0.492 313 D N 2.968 123.350 120.400 -0.028 0.000 2.133 313 D HA -0.179 4.472 4.640 0.018 0.000 0.192 313 D C 1.643 177.942 176.300 -0.003 0.000 1.001 313 D CA 1.669 55.664 54.000 -0.009 0.000 0.844 313 D CB -0.082 40.712 40.800 -0.011 0.000 0.944 313 D HN 0.713 nan 8.370 nan 0.000 0.447 314 A N 0.531 123.341 122.820 -0.016 0.000 1.841 314 A HA -0.167 4.164 4.320 0.018 0.000 0.216 314 A C 2.219 179.805 177.584 0.003 0.000 1.199 314 A CA 1.238 53.269 52.037 -0.011 0.000 0.621 314 A CB -0.893 18.095 19.000 -0.021 0.000 0.835 314 A HN 0.164 nan 8.150 nan 0.000 0.445 315 L N -0.399 120.820 121.223 -0.007 0.000 2.079 315 L HA -0.121 4.230 4.340 0.018 0.000 0.210 315 L C 2.587 179.509 176.870 0.087 0.000 1.081 315 L CA 2.176 57.027 54.840 0.020 0.000 0.752 315 L CB -0.777 41.268 42.059 -0.024 0.000 0.896 315 L HN 0.518 nan 8.230 nan 0.000 0.433 316 R N -0.512 120.040 120.500 0.086 0.000 2.096 316 R HA -0.149 4.202 4.340 0.018 0.000 0.235 316 R C 2.222 178.624 176.300 0.169 0.000 1.127 316 R CA 1.290 57.502 56.100 0.187 0.000 0.968 316 R CB -0.188 30.193 30.300 0.135 0.000 0.861 316 R HN 0.337 nan 8.270 nan 0.000 0.440 317 A N 0.947 123.808 122.820 0.068 0.000 1.898 317 A HA -0.112 4.218 4.320 0.018 0.000 0.216 317 A C 2.128 179.703 177.584 -0.014 0.000 1.181 317 A CA 1.334 53.378 52.037 0.010 0.000 0.620 317 A CB -0.437 18.561 19.000 -0.004 0.000 0.819 317 A HN 0.357 nan 8.150 nan 0.000 0.442 318 I N -2.332 118.249 120.570 0.018 0.000 2.202 318 I HA -0.251 3.930 4.170 0.018 0.000 0.242 318 I C 2.436 178.548 176.117 -0.008 0.000 1.091 318 I CA 1.587 62.889 61.300 0.002 0.000 1.368 318 I CB -0.388 37.628 38.000 0.027 0.000 1.058 318 I HN 0.735 nan 8.210 nan 0.000 0.410 319 W N 2.454 123.681 121.300 -0.122 0.000 2.335 319 W HA -0.215 4.456 4.660 0.018 0.000 0.311 319 W C 2.314 178.683 176.519 -0.250 0.000 1.213 319 W CA 1.595 58.818 57.345 -0.203 0.000 1.274 319 W CB -0.363 28.957 29.460 -0.234 0.000 1.148 319 W HN 0.072 nan 8.180 nan 0.000 0.498 320 E N -0.311 119.537 120.200 -0.587 0.000 2.118 320 E HA -0.324 4.037 4.350 0.018 0.000 0.195 320 E C 2.005 178.251 176.600 -0.591 0.000 0.992 320 E CA 1.582 57.476 56.400 -0.844 0.000 0.804 320 E CB -0.309 29.127 29.700 -0.440 0.000 0.741 320 E HN 0.263 nan 8.360 nan 0.000 0.458 321 Q N 1.248 120.829 119.800 -0.365 0.000 2.083 321 Q HA -0.156 4.195 4.340 0.018 0.000 0.198 321 Q C 1.572 177.393 176.000 -0.298 0.000 0.969 321 Q CA 1.536 57.178 55.803 -0.269 0.000 0.838 321 Q CB 0.068 28.709 28.738 -0.162 0.000 0.900 321 Q HN 0.278 nan 8.270 nan 0.000 0.436 322 E N 0.081 120.091 120.200 -0.317 0.000 2.110 322 E HA -0.178 4.183 4.350 0.018 0.000 0.193 322 E C 2.037 178.384 176.600 -0.421 0.000 0.988 322 E CA 1.088 57.315 56.400 -0.289 0.000 0.804 322 E CB -0.279 29.299 29.700 -0.204 0.000 0.745 322 E HN 0.401 nan 8.360 nan 0.000 0.458 323 L N 1.025 121.861 121.223 -0.646 0.000 2.046 323 L HA -0.177 4.174 4.340 0.018 0.000 0.208 323 L C 2.263 178.785 176.870 -0.581 0.000 1.077 323 L CA 1.414 55.807 54.840 -0.744 0.000 0.747 323 L CB -0.316 41.110 42.059 -1.054 0.000 0.896 323 L HN 0.135 nan 8.230 nan 0.000 0.432 324 T N -0.406 113.865 114.554 -0.472 0.000 2.746 324 T HA -0.180 4.181 4.350 0.018 0.000 0.267 324 T C 1.375 175.931 174.700 -0.239 0.000 1.039 324 T CA 1.563 63.468 62.100 -0.324 0.000 1.142 324 T CB -0.308 68.406 68.868 -0.258 0.000 0.866 324 T HN 0.408 nan 8.240 nan 0.000 0.444 325 D N 0.899 121.164 120.400 -0.225 0.000 2.144 325 D HA -0.001 4.650 4.640 0.018 0.000 0.199 325 D C 2.085 178.314 176.300 -0.120 0.000 0.984 325 D CA 0.939 54.856 54.000 -0.139 0.000 0.834 325 D CB -0.278 40.453 40.800 -0.114 0.000 0.955 325 D HN 0.384 nan 8.370 nan 0.000 0.465 326 M N -0.141 119.305 119.600 -0.256 0.000 2.099 326 M HA -0.113 4.378 4.480 0.018 0.000 0.262 326 M C 2.359 178.641 176.300 -0.030 0.000 1.067 326 M CA 1.096 56.209 55.300 -0.310 0.000 1.124 326 M CB -0.173 32.019 32.600 -0.680 0.000 1.353 326 M HN -0.091 nan 8.290 nan 0.000 0.410 327 R N 0.543 120.955 120.500 -0.146 0.000 2.091 327 R HA -0.187 4.164 4.340 0.018 0.000 0.238 327 R C 2.060 178.372 176.300 0.020 0.000 1.136 327 R CA 1.791 57.868 56.100 -0.037 0.000 0.959 327 R CB -0.116 30.083 30.300 -0.169 0.000 0.856 327 R HN 0.470 nan 8.270 nan 0.000 0.437 328 Q N -0.470 119.318 119.800 -0.020 0.000 2.119 328 Q HA -0.155 4.196 4.340 0.018 0.000 0.201 328 Q C 2.197 178.223 176.000 0.044 0.000 0.972 328 Q CA 1.311 57.117 55.803 0.004 0.000 0.847 328 Q CB -0.091 28.634 28.738 -0.022 0.000 0.903 328 Q HN 0.290 nan 8.270 nan 0.000 0.433 329 R N 0.632 121.182 120.500 0.083 0.000 2.115 329 R HA -0.088 4.263 4.340 0.018 0.000 0.230 329 R C 2.029 178.390 176.300 0.102 0.000 1.111 329 R CA 0.875 57.040 56.100 0.108 0.000 0.976 329 R CB -0.042 30.369 30.300 0.186 0.000 0.870 329 R HN 0.253 nan 8.270 nan 0.000 0.445 330 I N 0.687 121.343 120.570 0.143 0.000 2.252 330 I HA -0.281 3.899 4.170 0.018 0.000 0.245 330 I C 2.286 178.439 176.117 0.059 0.000 1.102 330 I CA 1.337 62.697 61.300 0.099 0.000 1.385 330 I CB -0.267 37.817 38.000 0.139 0.000 1.064 330 I HN 0.263 nan 8.210 nan 0.000 0.414 331 Q N 0.269 120.108 119.800 0.064 0.000 2.124 331 Q HA -0.226 4.125 4.340 0.018 0.000 0.202 331 Q C 2.339 178.365 176.000 0.043 0.000 0.977 331 Q CA 1.345 57.178 55.803 0.051 0.000 0.850 331 Q CB -0.149 28.615 28.738 0.044 0.000 0.901 331 Q HN 0.315 nan 8.270 nan 0.000 0.429 332 R N 0.200 120.724 120.500 0.039 0.000 2.070 332 R HA -0.043 4.308 4.340 0.018 0.000 0.233 332 R C 2.171 178.491 176.300 0.034 0.000 1.137 332 R CA 1.405 57.524 56.100 0.032 0.000 0.945 332 R CB -0.356 29.961 30.300 0.028 0.000 0.845 332 R HN 0.233 nan 8.270 nan 0.000 0.430 333 M N -0.019 119.598 119.600 0.027 0.000 2.149 333 M HA -0.135 4.356 4.480 0.018 0.000 0.261 333 M C 2.142 178.474 176.300 0.054 0.000 1.064 333 M CA 1.474 56.786 55.300 0.019 0.000 1.102 333 M CB -0.815 31.770 32.600 -0.025 0.000 1.369 333 M HN 0.135 nan 8.290 nan 0.000 0.408 334 R N 0.346 120.879 120.500 0.054 0.000 2.081 334 R HA -0.177 4.174 4.340 0.018 0.000 0.235 334 R C 2.145 178.514 176.300 0.116 0.000 1.131 334 R CA 1.636 57.793 56.100 0.095 0.000 0.960 334 R CB -0.011 30.332 30.300 0.071 0.000 0.856 334 R HN 0.518 nan 8.270 nan 0.000 0.436 335 Q N -0.047 119.795 119.800 0.071 0.000 2.123 335 Q HA -0.142 4.209 4.340 0.018 0.000 0.199 335 Q C 2.115 178.142 176.000 0.044 0.000 0.966 335 Q CA 0.989 56.820 55.803 0.047 0.000 0.845 335 Q CB -0.092 28.665 28.738 0.032 0.000 0.907 335 Q HN 0.245 nan 8.270 nan 0.000 0.439 336 L N 0.377 121.635 121.223 0.059 0.000 2.131 336 L HA -0.132 4.219 4.340 0.018 0.000 0.210 336 L C 1.986 178.907 176.870 0.086 0.000 1.092 336 L CA 1.438 56.309 54.840 0.053 0.000 0.759 336 L CB -0.542 41.546 42.059 0.047 0.000 0.903 336 L HN 0.117 nan 8.230 nan 0.000 0.435 337 F N -0.586 119.325 119.950 -0.064 0.000 2.075 337 F HA -0.174 4.365 4.527 0.019 0.000 0.297 337 F C 2.200 177.931 175.800 -0.115 0.000 1.113 337 F CA 1.998 59.940 58.000 -0.098 0.000 1.218 337 F CB -0.821 38.114 39.000 -0.108 0.000 0.984 337 F HN -0.070 nan 8.300 nan 0.000 0.472 338 V N 1.043 120.839 119.914 -0.198 0.000 2.343 338 V HA -0.322 3.809 4.120 0.018 0.000 0.247 338 V C 2.309 178.290 176.094 -0.188 0.000 1.051 338 V CA 2.114 64.238 62.300 -0.292 0.000 1.036 338 V CB -0.929 30.812 31.823 -0.136 0.000 0.654 338 V HN 0.349 nan 8.190 nan 0.000 0.451 339 N N 0.283 118.926 118.700 -0.096 0.000 2.120 339 N HA -0.135 4.616 4.740 0.018 0.000 0.188 339 N C 1.925 177.391 175.510 -0.074 0.000 1.024 339 N CA 2.023 55.035 53.050 -0.063 0.000 0.852 339 N CB -0.644 37.826 38.487 -0.028 0.000 1.003 339 N HN 0.476 nan 8.380 nan 0.000 0.424 340 T N 1.923 116.428 114.554 -0.081 0.000 2.821 340 T HA 0.030 4.391 4.350 0.018 0.000 0.267 340 T C 2.146 176.773 174.700 -0.121 0.000 1.046 340 T CA 0.486 62.542 62.100 -0.073 0.000 1.139 340 T CB -0.155 68.692 68.868 -0.034 0.000 0.871 340 T HN 0.138 nan 8.240 nan 0.000 0.454 341 L N 0.685 121.771 121.223 -0.229 0.000 2.046 341 L HA -0.155 4.196 4.340 0.018 0.000 0.208 341 L C 2.906 179.711 176.870 -0.110 0.000 1.077 341 L CA 1.447 56.133 54.840 -0.255 0.000 0.747 341 L CB -0.559 41.200 42.059 -0.499 0.000 0.896 341 L HN 0.320 nan 8.230 nan 0.000 0.432 342 Q N -0.492 119.259 119.800 -0.082 0.000 2.119 342 Q HA -0.253 4.098 4.340 0.018 0.000 0.201 342 Q C 2.106 178.088 176.000 -0.031 0.000 0.972 342 Q CA 1.496 57.280 55.803 -0.033 0.000 0.847 342 Q CB -0.094 28.627 28.738 -0.029 0.000 0.903 342 Q HN 0.475 nan 8.270 nan 0.000 0.433 343 E N 0.785 120.961 120.200 -0.041 0.000 2.106 343 E HA -0.169 4.192 4.350 0.018 0.000 0.192 343 E C 1.261 177.844 176.600 -0.028 0.000 0.984 343 E CA 0.768 57.150 56.400 -0.030 0.000 0.806 343 E CB 0.291 29.973 29.700 -0.030 0.000 0.750 343 E HN 0.038 nan 8.360 nan 0.000 0.458 344 K N -0.457 119.919 120.400 -0.040 0.000 2.525 344 K HA 0.036 4.367 4.320 0.018 0.000 0.192 344 K C 0.728 177.313 176.600 -0.026 0.000 1.029 344 K CA 0.793 57.057 56.287 -0.037 0.000 1.029 344 K CB 0.594 33.061 32.500 -0.056 0.000 0.814 344 K HN 0.309 nan 8.250 nan 0.000 0.503 345 G N 1.400 110.189 108.800 -0.018 0.000 2.255 345 G HA2 -0.225 3.746 3.960 0.018 0.000 0.239 345 G HA3 -0.225 3.746 3.960 0.018 0.000 0.239 345 G C 0.180 175.086 174.900 0.009 0.000 1.083 345 G CA 0.003 45.101 45.100 -0.005 0.000 0.826 345 G HN 0.450 nan 8.290 nan 0.000 0.493 346 A N -0.370 122.462 122.820 0.021 0.000 2.531 346 A HA 0.477 4.808 4.320 0.018 0.000 0.236 346 A C 1.391 179.019 177.584 0.073 0.000 1.062 346 A CA 1.101 53.187 52.037 0.082 0.000 0.760 346 A CB 0.106 19.206 19.000 0.168 0.000 0.995 346 A HN 0.820 nan 8.150 nan 0.000 0.501 347 N N 0.256 119.009 118.700 0.088 0.000 2.039 347 N HA -0.141 4.610 4.740 0.018 0.000 0.193 347 N C 1.030 176.529 175.510 -0.017 0.000 1.044 347 N CA 1.297 54.368 53.050 0.036 0.000 0.847 347 N CB -0.002 38.512 38.487 0.045 0.000 1.030 347 N HN 0.702 nan 8.380 nan 0.000 0.422 348 R N 0.781 121.225 120.500 -0.092 0.000 2.923 348 R HA 0.218 4.569 4.340 0.018 0.000 0.252 348 R C -1.704 174.400 176.300 -0.327 0.000 1.130 348 R CA -0.715 55.257 56.100 -0.213 0.000 1.043 348 R CB 0.852 30.990 30.300 -0.270 0.000 1.205 348 R HN 0.010 nan 8.270 nan 0.000 0.495 349 D N 0.299 120.546 120.400 -0.256 0.000 2.348 349 D HA 0.110 4.761 4.640 0.018 0.000 0.253 349 D C -0.536 175.565 176.300 -0.331 0.000 1.161 349 D CA 0.288 54.181 54.000 -0.179 0.000 0.876 349 D CB 0.277 41.047 40.800 -0.050 0.000 1.160 349 D HN 0.446 nan 8.370 nan 0.000 0.459 350 F N 1.488 121.339 119.950 -0.165 0.000 2.698 350 F HA 0.108 4.646 4.527 0.019 0.000 0.304 350 F C 2.201 177.663 175.800 -0.564 0.000 1.108 350 F CA -0.208 57.505 58.000 -0.477 0.000 1.263 350 F CB 0.043 38.755 39.000 -0.480 0.000 1.013 350 F HN 0.420 nan 8.300 nan 0.000 0.532 351 S N 0.152 115.771 115.700 -0.134 0.000 2.442 351 S HA -0.262 4.219 4.470 0.018 0.000 0.236 351 S C 1.997 176.562 174.600 -0.058 0.000 1.007 351 S CA 1.104 59.260 58.200 -0.074 0.000 0.965 351 S CB -1.279 61.925 63.200 0.007 0.000 0.773 351 S HN 0.493 nan 8.310 nan 0.000 0.504 352 F N 2.916 122.875 119.950 0.014 0.000 2.408 352 F HA 0.107 4.645 4.527 0.018 0.000 0.300 352 F C 1.641 177.495 175.800 0.090 0.000 1.090 352 F CA 0.272 58.290 58.000 0.029 0.000 1.427 352 F CB -1.030 37.926 39.000 -0.074 0.000 1.070 352 F HN 0.321 nan 8.300 nan 0.000 0.549 353 I N -1.304 119.042 120.570 -0.373 0.000 2.830 353 I HA -0.057 4.124 4.170 0.018 0.000 0.263 353 I C 1.705 177.857 176.117 0.059 0.000 1.230 353 I CA 1.072 62.322 61.300 -0.083 0.000 1.480 353 I CB -0.726 37.181 38.000 -0.154 0.000 1.095 353 I HN 0.066 nan 8.210 nan 0.000 0.455 354 I N 1.140 121.731 120.570 0.035 0.000 2.676 354 I HA -0.093 4.088 4.170 0.018 0.000 0.259 354 I C 1.919 178.095 176.117 0.099 0.000 1.194 354 I CA 1.045 62.383 61.300 0.064 0.000 1.473 354 I CB -1.167 36.859 38.000 0.044 0.000 1.096 354 I HN 0.338 nan 8.210 nan 0.000 0.443 355 K N 0.927 121.409 120.400 0.137 0.000 2.459 355 K HA 0.080 4.411 4.320 0.018 0.000 0.193 355 K C 0.511 177.218 176.600 0.177 0.000 1.030 355 K CA 0.154 56.534 56.287 0.156 0.000 1.026 355 K CB 0.114 32.725 32.500 0.184 0.000 0.809 355 K HN 0.498 nan 8.250 nan 0.000 0.504 356 Q N 1.135 121.050 119.800 0.191 0.000 2.235 356 Q HA 0.191 4.542 4.340 0.018 0.000 0.250 356 Q C -0.357 175.734 176.000 0.152 0.000 0.909 356 Q CA -0.470 55.452 55.803 0.199 0.000 0.910 356 Q CB 1.090 29.973 28.738 0.242 0.000 1.223 356 Q HN 0.010 nan 8.270 nan 0.000 0.432 357 N N 0.590 119.380 118.700 0.151 0.000 2.472 357 N HA 0.630 5.381 4.740 0.018 0.000 0.289 357 N C 0.207 175.758 175.510 0.069 0.000 1.156 357 N CA 0.307 53.431 53.050 0.124 0.000 0.940 357 N CB 1.614 40.194 38.487 0.155 0.000 1.200 357 N HN 0.846 nan 8.380 nan 0.000 0.511 358 G N -0.084 108.732 108.800 0.026 0.000 2.548 358 G HA2 -0.217 3.754 3.960 0.018 0.000 0.208 358 G HA3 -0.217 3.754 3.960 0.018 0.000 0.208 358 G C 0.427 175.183 174.900 -0.241 0.000 1.308 358 G CA -0.148 44.856 45.100 -0.161 0.000 0.924 358 G HN 0.457 nan 8.290 nan 0.000 0.540 359 M N -0.268 118.978 119.600 -0.590 0.000 2.506 359 M HA 0.296 4.787 4.480 0.018 0.000 0.260 359 M C 0.458 176.382 176.300 -0.626 0.000 1.104 359 M CA 0.895 55.804 55.300 -0.652 0.000 1.112 359 M CB 0.034 32.054 32.600 -0.966 0.000 1.401 359 M HN 0.262 nan 8.290 nan 0.000 0.473 360 F N -0.591 119.300 119.950 -0.099 0.000 2.457 360 F HA 0.469 5.007 4.527 0.019 0.000 0.330 360 F C 0.538 176.358 175.800 0.034 0.000 1.069 360 F CA -1.260 56.724 58.000 -0.027 0.000 1.009 360 F CB 1.045 40.044 39.000 -0.002 0.000 1.276 360 F HN -0.304 nan 8.300 nan 0.000 0.492 361 S N 1.008 116.899 115.700 0.317 0.000 2.733 361 S HA 0.422 4.903 4.470 0.018 0.000 0.294 361 S C -1.480 173.342 174.600 0.371 0.000 1.149 361 S CA -0.431 57.936 58.200 0.278 0.000 1.034 361 S CB 0.090 63.390 63.200 0.167 0.000 1.015 361 S HN 0.431 nan 8.310 nan 0.000 0.486 362 F N 5.653 125.735 119.950 0.220 0.000 2.451 362 F HA 0.293 4.831 4.527 0.018 0.000 0.356 362 F C 1.674 177.691 175.800 0.360 0.000 1.178 362 F CA -0.699 57.414 58.000 0.188 0.000 1.210 362 F CB 0.206 39.229 39.000 0.038 0.000 1.504 362 F HN 0.744 nan 8.300 nan 0.000 0.598 363 S N 2.241 118.076 115.700 0.224 0.000 2.383 363 S HA 0.006 4.487 4.470 0.018 0.000 0.229 363 S C 1.887 176.714 174.600 0.378 0.000 1.030 363 S CA 1.017 59.413 58.200 0.327 0.000 1.002 363 S CB -0.645 62.685 63.200 0.216 0.000 0.829 363 S HN 1.329 nan 8.310 nan 0.000 0.467 364 G N -0.020 108.814 108.800 0.057 0.000 2.179 364 G HA2 -0.164 3.807 3.960 0.018 0.000 0.220 364 G HA3 -0.164 3.807 3.960 0.018 0.000 0.220 364 G C -0.192 174.749 174.900 0.068 0.000 0.990 364 G CA -0.025 45.122 45.100 0.079 0.000 0.646 364 G HN 0.475 nan 8.290 nan 0.000 0.517 365 L N 2.548 123.811 121.223 0.066 0.000 2.456 365 L HA 0.488 4.839 4.340 0.018 0.000 0.272 365 L C 1.730 178.608 176.870 0.013 0.000 1.189 365 L CA 0.857 55.735 54.840 0.064 0.000 0.846 365 L CB 0.636 42.732 42.059 0.062 0.000 1.111 365 L HN 0.490 nan 8.230 nan 0.000 0.475 366 T N -0.231 114.339 114.554 0.028 0.000 2.788 366 T HA 0.172 4.533 4.350 0.018 0.000 0.287 366 T C 1.172 175.880 174.700 0.012 0.000 1.007 366 T CA -0.407 61.702 62.100 0.016 0.000 1.005 366 T CB 0.592 69.475 68.868 0.024 0.000 1.012 366 T HN 0.631 nan 8.240 nan 0.000 0.530 367 K N 0.175 120.582 120.400 0.010 0.000 2.063 367 K HA -0.177 4.154 4.320 0.018 0.000 0.208 367 K C 2.010 178.614 176.600 0.007 0.000 1.048 367 K CA 1.745 58.037 56.287 0.008 0.000 0.928 367 K CB -0.187 32.318 32.500 0.009 0.000 0.713 367 K HN 0.682 nan 8.250 nan 0.000 0.442 368 E N 0.646 120.853 120.200 0.012 0.000 2.072 368 E HA -0.166 4.195 4.350 0.018 0.000 0.191 368 E C 2.059 178.671 176.600 0.020 0.000 0.985 368 E CA 1.301 57.709 56.400 0.012 0.000 0.801 368 E CB -0.006 29.703 29.700 0.015 0.000 0.750 368 E HN 0.372 nan 8.360 nan 0.000 0.452 369 Q N -0.055 119.763 119.800 0.029 0.000 2.124 369 Q HA -0.111 4.240 4.340 0.018 0.000 0.202 369 Q C 2.209 178.230 176.000 0.035 0.000 0.977 369 Q CA 1.341 57.170 55.803 0.043 0.000 0.850 369 Q CB -0.028 28.740 28.738 0.051 0.000 0.901 369 Q HN 0.170 nan 8.270 nan 0.000 0.429 370 V N 1.265 121.190 119.914 0.018 0.000 2.358 370 V HA -0.227 3.904 4.120 0.018 0.000 0.246 370 V C 2.136 178.215 176.094 -0.025 0.000 1.047 370 V CA 1.183 63.483 62.300 0.001 0.000 1.035 370 V CB -0.537 31.285 31.823 -0.001 0.000 0.658 370 V HN 0.432 nan 8.190 nan 0.000 0.452 371 L N 0.612 121.822 121.223 -0.022 0.000 2.017 371 L HA -0.174 4.177 4.340 0.018 0.000 0.208 371 L C 2.563 179.408 176.870 -0.042 0.000 1.073 371 L CA 2.216 57.031 54.840 -0.042 0.000 0.745 371 L CB -0.966 41.078 42.059 -0.025 0.000 0.894 371 L HN 0.315 nan 8.230 nan 0.000 0.432 372 R N -0.455 120.045 120.500 -0.001 0.000 2.092 372 R HA -0.147 4.204 4.340 0.018 0.000 0.231 372 R C 2.471 178.817 176.300 0.076 0.000 1.119 372 R CA 1.200 57.314 56.100 0.023 0.000 0.970 372 R CB -0.161 30.178 30.300 0.064 0.000 0.864 372 R HN 0.408 nan 8.270 nan 0.000 0.440 373 L N 0.215 121.504 121.223 0.110 0.000 2.042 373 L HA -0.211 4.140 4.340 0.018 0.000 0.210 373 L C 2.857 179.764 176.870 0.060 0.000 1.076 373 L CA 1.730 56.683 54.840 0.188 0.000 0.749 373 L CB -0.434 41.669 42.059 0.074 0.000 0.893 373 L HN 0.279 nan 8.230 nan 0.000 0.432 374 R N 0.171 120.593 120.500 -0.130 0.000 2.057 374 R HA -0.198 4.153 4.340 0.018 0.000 0.229 374 R C 2.248 178.403 176.300 -0.243 0.000 1.136 374 R CA 1.517 57.387 56.100 -0.383 0.000 0.952 374 R CB -0.085 29.882 30.300 -0.556 0.000 0.848 374 R HN 0.103 nan 8.270 nan 0.000 0.430 375 E N 0.449 120.554 120.200 -0.160 0.000 2.051 375 E HA -0.207 4.154 4.350 0.018 0.000 0.192 375 E C 1.633 178.141 176.600 -0.153 0.000 0.991 375 E CA 1.841 58.167 56.400 -0.124 0.000 0.799 375 E CB 0.059 29.701 29.700 -0.097 0.000 0.748 375 E HN 0.456 nan 8.360 nan 0.000 0.449 376 E N -2.147 117.916 120.200 -0.228 0.000 2.340 376 E HA -0.012 4.349 4.350 0.018 0.000 0.194 376 E C 0.616 176.807 176.600 -0.683 0.000 0.996 376 E CA 0.260 56.364 56.400 -0.492 0.000 0.869 376 E CB 0.206 29.477 29.700 -0.715 0.000 0.835 376 E HN 0.258 nan 8.360 nan 0.000 0.493 377 F N -1.108 118.825 119.950 -0.027 0.000 2.767 377 F HA 0.354 4.891 4.527 0.018 0.000 0.323 377 F C 1.269 177.076 175.800 0.012 0.000 1.091 377 F CA 0.371 58.366 58.000 -0.007 0.000 1.192 377 F CB 1.396 40.392 39.000 -0.008 0.000 1.056 377 F HN 0.068 nan 8.300 nan 0.000 0.571 378 G N 1.361 110.236 108.800 0.124 0.000 2.160 378 G HA2 -0.250 3.721 3.960 0.018 0.000 0.251 378 G HA3 -0.250 3.721 3.960 0.018 0.000 0.251 378 G C -0.174 174.878 174.900 0.253 0.000 1.008 378 G CA 0.236 45.447 45.100 0.184 0.000 0.724 378 G HN 0.169 nan 8.290 nan 0.000 0.514 379 V N 0.804 120.801 119.914 0.139 0.000 2.350 379 V HA 0.515 4.646 4.120 0.018 0.000 0.276 379 V C -0.174 175.948 176.094 0.046 0.000 1.028 379 V CA -0.846 61.540 62.300 0.143 0.000 0.860 379 V CB 0.866 32.740 31.823 0.086 0.000 0.990 379 V HN 0.233 nan 8.190 nan 0.000 0.453 380 Y N 3.607 123.923 120.300 0.027 0.000 2.353 380 Y HA 0.727 5.288 4.550 0.019 0.000 0.340 380 Y C 0.466 176.377 175.900 0.019 0.000 0.972 380 Y CA -0.292 57.822 58.100 0.022 0.000 1.157 380 Y CB 1.601 40.070 38.460 0.014 0.000 1.157 380 Y HN 0.737 nan 8.280 nan 0.000 0.495 381 A N 2.142 125.023 122.820 0.103 0.000 2.485 381 A HA 0.827 5.158 4.320 0.018 0.000 0.292 381 A C -1.271 176.355 177.584 0.069 0.000 1.147 381 A CA -0.843 51.243 52.037 0.082 0.000 0.750 381 A CB 0.851 19.881 19.000 0.049 0.000 1.331 381 A HN 0.395 nan 8.150 nan 0.000 0.419 382 V N 1.385 121.337 119.914 0.063 0.000 2.614 382 V HA 0.356 4.487 4.120 0.018 0.000 0.291 382 V C 1.791 177.906 176.094 0.035 0.000 1.049 382 V CA 0.557 62.884 62.300 0.046 0.000 1.038 382 V CB 0.901 32.743 31.823 0.031 0.000 0.980 382 V HN 1.308 nan 8.190 nan 0.000 0.481 383 A N 3.736 126.571 122.820 0.025 0.000 2.042 383 A HA -0.187 4.144 4.320 0.018 0.000 0.222 383 A C 2.236 179.834 177.584 0.024 0.000 1.167 383 A CA 2.289 54.337 52.037 0.018 0.000 0.649 383 A CB -0.628 18.379 19.000 0.012 0.000 0.809 383 A HN 1.139 nan 8.150 nan 0.000 0.457 384 S N -2.071 113.659 115.700 0.049 0.000 2.603 384 S HA 0.334 4.815 4.470 0.018 0.000 0.229 384 S C 1.440 176.022 174.600 -0.030 0.000 0.972 384 S CA 1.105 59.353 58.200 0.079 0.000 0.935 384 S CB -0.419 62.912 63.200 0.219 0.000 0.769 384 S HN 2.007 nan 8.310 nan 0.000 0.536 385 G N 1.083 109.868 108.800 -0.025 0.000 2.157 385 G HA2 -0.265 3.706 3.960 0.018 0.000 0.239 385 G HA3 -0.265 3.706 3.960 0.018 0.000 0.239 385 G C 0.041 174.933 174.900 -0.014 0.000 0.982 385 G CA -0.043 45.008 45.100 -0.080 0.000 0.650 385 G HN 0.682 nan 8.290 nan 0.000 0.527 386 R N 0.472 121.033 120.500 0.101 0.000 2.298 386 R HA 0.524 4.875 4.340 0.018 0.000 0.310 386 R C 0.375 176.755 176.300 0.133 0.000 1.068 386 R CA 0.295 56.506 56.100 0.185 0.000 0.957 386 R CB 0.844 31.204 30.300 0.100 0.000 1.003 386 R HN 0.686 nan 8.270 nan 0.000 0.454 387 V N 1.909 121.926 119.914 0.172 0.000 2.604 387 V HA 0.390 4.521 4.120 0.018 0.000 0.305 387 V C -0.625 175.586 176.094 0.195 0.000 1.043 387 V CA -1.239 61.129 62.300 0.114 0.000 0.888 387 V CB 1.829 33.641 31.823 -0.019 0.000 0.995 387 V HN 0.735 nan 8.190 nan 0.000 0.429 388 N N 3.571 122.365 118.700 0.156 0.000 2.482 388 N HA 0.246 4.997 4.740 0.018 0.000 0.242 388 N C 0.726 176.166 175.510 -0.117 0.000 1.100 388 N CA 0.030 53.128 53.050 0.080 0.000 0.946 388 N CB 1.137 39.673 38.487 0.081 0.000 1.227 388 N HN 0.593 nan 8.380 nan 0.000 0.508 389 V N 3.194 123.006 119.914 -0.170 0.000 2.407 389 V HA -0.226 3.905 4.120 0.018 0.000 0.248 389 V C 2.162 178.142 176.094 -0.190 0.000 1.055 389 V CA 2.114 64.280 62.300 -0.223 0.000 1.049 389 V CB -0.999 30.724 31.823 -0.166 0.000 0.662 389 V HN 0.775 nan 8.190 nan 0.000 0.455 390 A N 0.345 123.051 122.820 -0.190 0.000 2.225 390 A HA 0.024 4.355 4.320 0.018 0.000 0.215 390 A C 2.124 179.560 177.584 -0.247 0.000 1.164 390 A CA 1.409 53.334 52.037 -0.186 0.000 0.710 390 A CB -0.646 18.278 19.000 -0.127 0.000 0.780 390 A HN 0.567 nan 8.150 nan 0.000 0.473 391 G N -1.377 107.307 108.800 -0.193 0.000 3.088 391 G HA2 0.359 4.330 3.960 0.018 0.000 0.217 391 G HA3 0.359 4.330 3.960 0.018 0.000 0.217 391 G C 0.487 175.294 174.900 -0.156 0.000 1.159 391 G CA -0.357 44.641 45.100 -0.169 0.000 0.760 391 G HN 0.441 nan 8.290 nan 0.000 0.550 392 M N 1.771 121.269 119.600 -0.170 0.000 2.277 392 M HA 0.428 4.919 4.480 0.018 0.000 0.350 392 M C 0.242 176.473 176.300 -0.114 0.000 1.180 392 M CA -0.161 55.052 55.300 -0.146 0.000 1.103 392 M CB 1.758 34.248 32.600 -0.183 0.000 1.577 392 M HN 0.104 nan 8.290 nan 0.000 0.459 393 T N -1.160 113.346 114.554 -0.080 0.000 2.901 393 T HA 0.497 4.858 4.350 0.018 0.000 0.293 393 T C -2.555 172.126 174.700 -0.032 0.000 1.084 393 T CA -1.799 60.265 62.100 -0.059 0.000 1.008 393 T CB 1.773 70.606 68.868 -0.057 0.000 1.170 393 T HN 0.275 nan 8.240 nan 0.000 0.509 394 P HA -0.018 nan 4.420 nan 0.000 0.219 394 P C 0.856 178.152 177.300 -0.008 0.000 1.146 394 P CA 0.877 63.972 63.100 -0.009 0.000 0.808 394 P CB 0.081 31.778 31.700 -0.005 0.000 0.779 395 D N -0.802 119.591 120.400 -0.013 0.000 2.162 395 D HA -0.085 4.566 4.640 0.018 0.000 0.203 395 D C 1.306 177.601 176.300 -0.008 0.000 0.967 395 D CA 1.159 55.154 54.000 -0.009 0.000 0.840 395 D CB -0.475 40.319 40.800 -0.011 0.000 0.972 395 D HN 0.340 nan 8.370 nan 0.000 0.482 396 N N 0.019 118.710 118.700 -0.015 0.000 2.280 396 N HA -0.027 4.724 4.740 0.018 0.000 0.192 396 N C 1.469 176.973 175.510 -0.009 0.000 1.109 396 N CA 0.076 53.118 53.050 -0.012 0.000 0.855 396 N CB -0.174 38.301 38.487 -0.020 0.000 0.974 396 N HN -0.045 nan 8.380 nan 0.000 0.482 397 M N 1.087 120.684 119.600 -0.005 0.000 2.080 397 M HA 0.091 4.582 4.480 0.018 0.000 0.260 397 M C 1.908 178.220 176.300 0.019 0.000 1.068 397 M CA 1.446 56.755 55.300 0.016 0.000 1.109 397 M CB -0.706 31.909 32.600 0.026 0.000 1.342 397 M HN 0.279 nan 8.290 nan 0.000 0.405 398 A N 0.996 123.819 122.820 0.005 0.000 1.841 398 A HA -0.107 4.224 4.320 0.018 0.000 0.216 398 A C -0.210 177.365 177.584 -0.014 0.000 1.199 398 A CA 1.970 54.004 52.037 -0.004 0.000 0.621 398 A CB -2.448 16.550 19.000 -0.003 0.000 0.835 398 A HN 0.512 nan 8.150 nan 0.000 0.445 399 P HA -0.151 nan 4.420 nan 0.000 0.218 399 P C 1.829 179.104 177.300 -0.042 0.000 1.149 399 P CA 1.063 64.155 63.100 -0.014 0.000 0.817 399 P CB -0.175 31.533 31.700 0.013 0.000 0.785 400 L N -0.105 121.104 121.223 -0.022 0.000 1.994 400 L HA -0.169 4.181 4.340 0.018 0.000 0.208 400 L C 2.394 179.241 176.870 -0.039 0.000 1.071 400 L CA 2.039 56.865 54.840 -0.023 0.000 0.745 400 L CB -0.793 41.265 42.059 -0.001 0.000 0.892 400 L HN 0.016 nan 8.230 nan 0.000 0.431 401 C N 0.133 119.426 119.300 -0.013 0.000 2.435 401 C HA -0.092 4.379 4.460 0.018 0.000 0.279 401 C C 2.466 177.381 174.990 -0.124 0.000 1.321 401 C CA 0.524 59.510 59.018 -0.052 0.000 1.752 401 C CB -0.894 26.814 27.740 -0.053 0.000 1.959 401 C HN 0.570 nan 8.230 nan 0.000 0.500 402 E N 1.407 121.531 120.200 -0.126 0.000 2.110 402 E HA -0.158 4.203 4.350 0.018 0.000 0.193 402 E C 2.378 178.786 176.600 -0.321 0.000 0.988 402 E CA 1.365 57.670 56.400 -0.159 0.000 0.804 402 E CB -0.249 29.388 29.700 -0.106 0.000 0.745 402 E HN 0.690 nan 8.360 nan 0.000 0.458 403 A N 1.431 123.969 122.820 -0.470 0.000 1.873 403 A HA -0.160 4.171 4.320 0.018 0.000 0.215 403 A C 2.205 179.425 177.584 -0.607 0.000 1.186 403 A CA 1.018 52.452 52.037 -1.005 0.000 0.616 403 A CB -0.572 17.933 19.000 -0.826 0.000 0.823 403 A HN 0.116 nan 8.150 nan 0.000 0.442 404 I N -0.319 120.071 120.570 -0.299 0.000 2.179 404 I HA -0.225 3.956 4.170 0.018 0.000 0.242 404 I C 2.330 178.372 176.117 -0.124 0.000 1.088 404 I CA 1.260 62.463 61.300 -0.162 0.000 1.357 404 I CB -0.347 37.582 38.000 -0.119 0.000 1.051 404 I HN 0.147 nan 8.210 nan 0.000 0.409 405 V N 1.212 121.046 119.914 -0.133 0.000 2.469 405 V HA -0.211 3.920 4.120 0.018 0.000 0.251 405 V C 1.591 177.654 176.094 -0.051 0.000 1.064 405 V CA 1.261 63.521 62.300 -0.066 0.000 1.066 405 V CB -1.162 30.621 31.823 -0.067 0.000 0.667 405 V HN 0.439 nan 8.190 nan 0.000 0.461 409 L N 0.000 121.258 121.223 0.059 0.000 2.949 409 L HA 0.000 4.351 4.340 0.018 0.000 0.249 409 L CA 0.000 54.886 54.840 0.077 0.000 0.813 409 L CB 0.000 42.121 42.059 0.104 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502