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 1ges_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKHYDYIAIG GGSGGIASIN RAAMYGQKCA LIEAKELGGT cVNVGcVPKK DATA SEQUENCE VMWHAAQIRE AIHMYGPDYG FDTTINKFNW ETLIASRTAY IDRIHTSYEN DATA SEQUENCE VLGKNNVDVI KGFARFVDAK TLEVNGETIT ADHILIATGG RPSHPDIPGV DATA SEQUENCE EYGIDSDGFF ALPALPERVA VVGAGYIGVE LGGVINGLGA KTHLFEMFDA DATA SEQUENCE PLPSFDPMIS ETLVEVMNAE GPQLHTNAIP KAVVKNTDGS LTLELEDGRS DATA SEQUENCE ETVDCLIWAI GREPANDNIN LEAAGVKTNE KGYIVVDKYQ NTNIEGIYAV DATA SEQUENCE GDNTGAVELT PVAVAAGRRL SERLFNNKPD EHLDYSNIPT VVFSHPPIGT DATA SEQUENCE VGLTEPQARE QYGDDQVKVY KSSFTAMYTA VTTHRQPCRM KLVCVGSEEK DATA SEQUENCE IVGIHGIGFG MDEMLQGFAV ALKMGATKKD FDNTVAIHPT AAEEFVTMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.026 0.000 1.109 2 T CA 0.000 62.121 62.100 0.036 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 K N 2.122 122.537 120.400 0.024 0.000 2.174 3 K HA 0.370 4.691 4.320 0.002 0.000 0.275 3 K C -0.342 176.227 176.600 -0.051 0.000 1.015 3 K CA -0.822 55.430 56.287 -0.057 0.000 0.933 3 K CB 0.793 33.250 32.500 -0.072 0.000 1.025 3 K HN 0.616 nan 8.250 nan 0.000 0.463 4 H N 3.008 121.926 119.070 -0.253 0.000 2.505 4 H HA 0.247 4.804 4.556 0.002 0.000 0.338 4 H C -1.393 173.744 175.328 -0.319 0.000 1.057 4 H CA -0.500 55.453 56.048 -0.159 0.000 1.202 4 H CB 0.684 30.402 29.762 -0.073 0.000 1.466 4 H HN 0.489 nan 8.280 nan 0.000 0.499 5 Y N 2.487 122.516 120.300 -0.451 0.000 2.549 5 Y HA 0.112 4.663 4.550 0.002 0.000 0.339 5 Y C 1.415 177.131 175.900 -0.307 0.000 1.053 5 Y CA -0.734 57.215 58.100 -0.252 0.000 1.105 5 Y CB 1.390 39.772 38.460 -0.129 0.000 1.258 5 Y HN 0.611 nan 8.280 nan 0.000 0.478 6 D N 0.175 120.629 120.400 0.091 0.000 2.149 6 D HA -0.159 4.482 4.640 0.002 0.000 0.201 6 D C -0.581 175.914 176.300 0.326 0.000 0.972 6 D CA 1.937 56.029 54.000 0.154 0.000 0.835 6 D CB 0.288 41.125 40.800 0.060 0.000 0.966 6 D HN 0.297 nan 8.370 nan 0.000 0.476 7 Y N 0.011 120.374 120.300 0.105 0.000 2.479 7 Y HA 0.439 4.990 4.550 0.002 0.000 0.338 7 Y C -1.517 174.405 175.900 0.037 0.000 1.055 7 Y CA -1.307 56.883 58.100 0.150 0.000 1.023 7 Y CB 1.001 39.502 38.460 0.068 0.000 1.287 7 Y HN -0.289 nan 8.280 nan 0.000 0.447 8 I N 4.660 125.191 120.570 -0.065 0.000 2.545 8 I HA 0.753 4.924 4.170 0.002 0.000 0.292 8 I C -0.749 175.114 176.117 -0.424 0.000 1.040 8 I CA -1.119 60.005 61.300 -0.293 0.000 1.068 8 I CB 2.094 39.974 38.000 -0.198 0.000 1.251 8 I HN 0.763 nan 8.210 nan 0.000 0.424 9 A N 7.212 129.770 122.820 -0.438 0.000 2.318 9 A HA 0.761 5.082 4.320 0.002 0.000 0.324 9 A C -0.614 176.822 177.584 -0.247 0.000 1.170 9 A CA -0.480 51.351 52.037 -0.344 0.000 0.810 9 A CB 0.611 19.409 19.000 -0.337 0.000 1.198 9 A HN 0.667 nan 8.150 nan 0.000 0.484 10 I N 2.504 122.959 120.570 -0.193 0.000 2.291 10 I HA 0.530 4.701 4.170 0.002 0.000 0.290 10 I C 0.768 176.796 176.117 -0.149 0.000 1.050 10 I CA 0.319 61.497 61.300 -0.203 0.000 1.245 10 I CB 0.866 38.727 38.000 -0.231 0.000 1.405 10 I HN 0.960 nan 8.210 nan 0.000 0.478 11 G N 3.658 112.368 108.800 -0.150 0.000 3.438 11 G HA2 0.007 3.968 3.960 0.002 0.000 0.684 11 G HA3 0.007 3.968 3.960 0.002 0.000 0.684 11 G C -0.036 174.801 174.900 -0.105 0.000 1.192 11 G CA -0.576 44.461 45.100 -0.105 0.000 1.013 11 G HN 0.936 nan 8.290 nan 0.000 0.530 12 G N 0.761 109.501 108.800 -0.100 0.000 3.882 12 G HA2 0.650 4.611 3.960 0.002 0.000 0.283 12 G HA3 0.650 4.611 3.960 0.002 0.000 0.283 12 G C 0.867 175.707 174.900 -0.100 0.000 1.283 12 G CA 0.901 45.931 45.100 -0.116 0.000 1.402 12 G HN 1.213 nan 8.290 nan 0.000 0.618 13 G N 0.016 108.774 108.800 -0.071 0.000 2.782 13 G HA2 0.374 4.336 3.960 0.002 0.000 0.201 13 G HA3 0.374 4.336 3.960 0.002 0.000 0.201 13 G C 1.241 176.102 174.900 -0.065 0.000 1.374 13 G CA 0.356 45.431 45.100 -0.041 0.000 1.039 13 G HN 0.170 nan 8.290 nan 0.000 0.576 14 S N -0.207 115.482 115.700 -0.019 0.000 2.359 14 S HA -0.114 4.358 4.470 0.002 0.000 0.224 14 S C 2.424 177.009 174.600 -0.026 0.000 1.035 14 S CA 1.703 59.891 58.200 -0.020 0.000 1.018 14 S CB -0.639 62.577 63.200 0.026 0.000 0.876 14 S HN 0.752 nan 8.310 nan 0.000 0.448 15 G N 1.011 109.811 108.800 -0.001 0.000 2.394 15 G HA2 0.055 4.017 3.960 0.002 0.000 0.215 15 G HA3 0.055 4.017 3.960 0.002 0.000 0.215 15 G C 1.436 176.328 174.900 -0.013 0.000 1.165 15 G CA 0.805 45.913 45.100 0.013 0.000 0.784 15 G HN 0.554 nan 8.290 nan 0.000 0.535 16 G N 1.117 109.891 108.800 -0.044 0.000 2.433 16 G HA2 -0.160 3.801 3.960 0.002 0.000 0.216 16 G HA3 -0.160 3.801 3.960 0.002 0.000 0.216 16 G C 1.778 176.609 174.900 -0.114 0.000 1.186 16 G CA 0.813 45.862 45.100 -0.086 0.000 0.779 16 G HN 0.407 nan 8.290 nan 0.000 0.543 17 I N 1.407 121.887 120.570 -0.150 0.000 2.226 17 I HA -0.187 3.984 4.170 0.002 0.000 0.245 17 I C 3.325 179.362 176.117 -0.133 0.000 1.100 17 I CA 0.955 62.138 61.300 -0.196 0.000 1.374 17 I CB -0.282 37.501 38.000 -0.362 0.000 1.057 17 I HN 0.259 nan 8.210 nan 0.000 0.413 18 A N -0.193 122.571 122.820 -0.094 0.000 1.883 18 A HA -0.261 4.061 4.320 0.002 0.000 0.217 18 A C 2.514 180.101 177.584 0.005 0.000 1.186 18 A CA 2.421 54.433 52.037 -0.041 0.000 0.624 18 A CB -0.886 18.104 19.000 -0.018 0.000 0.822 18 A HN 0.387 nan 8.150 nan 0.000 0.444 19 S N -1.130 114.592 115.700 0.038 0.000 2.368 19 S HA -0.098 4.373 4.470 0.002 0.000 0.224 19 S C 1.861 176.570 174.600 0.182 0.000 1.029 19 S CA 1.329 59.612 58.200 0.137 0.000 0.988 19 S CB -0.396 62.915 63.200 0.186 0.000 0.838 19 S HN 0.376 nan 8.310 nan 0.000 0.462 20 I N 2.653 123.250 120.570 0.046 0.000 2.286 20 I HA -0.066 4.105 4.170 0.002 0.000 0.245 20 I C 1.965 178.088 176.117 0.010 0.000 1.104 20 I CA 1.087 62.395 61.300 0.014 0.000 1.397 20 I CB -0.492 37.425 38.000 -0.138 0.000 1.072 20 I HN 0.258 nan 8.210 nan 0.000 0.417 21 N N 0.229 118.909 118.700 -0.032 0.000 2.166 21 N HA -0.216 4.525 4.740 0.002 0.000 0.186 21 N C 2.023 177.489 175.510 -0.074 0.000 1.019 21 N CA 0.888 53.905 53.050 -0.055 0.000 0.856 21 N CB -0.309 38.142 38.487 -0.060 0.000 0.993 21 N HN 0.201 nan 8.380 nan 0.000 0.426 22 R N 1.305 121.784 120.500 -0.035 0.000 2.073 22 R HA 0.138 4.479 4.340 0.002 0.000 0.229 22 R C 1.932 178.169 176.300 -0.106 0.000 1.120 22 R CA 1.418 57.469 56.100 -0.082 0.000 0.967 22 R CB -0.890 29.432 30.300 0.037 0.000 0.862 22 R HN 0.144 nan 8.270 nan 0.000 0.436 23 A N 0.360 123.229 122.820 0.082 0.000 1.902 23 A HA -0.025 4.296 4.320 0.002 0.000 0.217 23 A C 2.343 179.865 177.584 -0.103 0.000 1.181 23 A CA 1.778 53.855 52.037 0.066 0.000 0.623 23 A CB -1.064 17.988 19.000 0.088 0.000 0.818 23 A HN 0.447 nan 8.150 nan 0.000 0.443 24 A N -0.744 122.023 122.820 -0.087 0.000 2.019 24 A HA -0.120 4.201 4.320 0.002 0.000 0.219 24 A C 2.172 179.668 177.584 -0.147 0.000 1.164 24 A CA 1.753 53.731 52.037 -0.098 0.000 0.644 24 A CB -0.550 18.409 19.000 -0.069 0.000 0.805 24 A HN 0.544 nan 8.150 nan 0.000 0.449 25 M N -1.843 117.595 119.600 -0.271 0.000 2.374 25 M HA -0.087 4.394 4.480 0.002 0.000 0.264 25 M C 0.581 176.659 176.300 -0.371 0.000 1.067 25 M CA 1.002 56.078 55.300 -0.372 0.000 1.103 25 M CB -0.073 32.191 32.600 -0.559 0.000 1.402 25 M HN 0.524 nan 8.290 nan 0.000 0.444 26 Y N -0.422 119.863 120.300 -0.024 0.000 2.532 26 Y HA 0.370 4.921 4.550 0.002 0.000 0.283 26 Y C 1.543 177.414 175.900 -0.048 0.000 1.181 26 Y CA -0.050 58.037 58.100 -0.022 0.000 1.256 26 Y CB -0.520 37.944 38.460 0.007 0.000 1.112 26 Y HN 0.386 nan 8.280 nan 0.000 0.521 27 G N -0.816 108.000 108.800 0.027 0.000 2.175 27 G HA2 -0.239 3.723 3.960 0.002 0.000 0.244 27 G HA3 -0.239 3.723 3.960 0.002 0.000 0.244 27 G C 0.197 175.074 174.900 -0.038 0.000 0.982 27 G CA -0.398 44.705 45.100 0.005 0.000 0.641 27 G HN 0.190 nan 8.290 nan 0.000 0.527 28 Q N 0.296 120.028 119.800 -0.113 0.000 2.311 28 Q HA 0.394 4.735 4.340 0.002 0.000 0.272 28 Q C 0.342 176.299 176.000 -0.071 0.000 1.012 28 Q CA 0.091 55.782 55.803 -0.187 0.000 0.891 28 Q CB 1.415 29.852 28.738 -0.501 0.000 1.201 28 Q HN 0.349 nan 8.270 nan 0.000 0.391 29 K N 2.238 122.637 120.400 -0.003 0.000 2.312 29 K HA 0.235 4.556 4.320 0.002 0.000 0.287 29 K C -1.226 175.482 176.600 0.180 0.000 1.062 29 K CA -0.089 56.247 56.287 0.082 0.000 0.934 29 K CB 0.202 32.749 32.500 0.077 0.000 1.027 29 K HN 0.606 nan 8.250 nan 0.000 0.478 30 C N 2.927 122.310 119.300 0.137 0.000 2.667 30 C HA 0.929 5.390 4.460 0.002 0.000 0.323 30 C C -0.429 174.424 174.990 -0.229 0.000 1.214 30 C CA -0.897 58.126 59.018 0.009 0.000 1.721 30 C CB 1.274 28.993 27.740 -0.035 0.000 2.275 30 C HN 0.881 nan 8.230 nan 0.000 0.491 31 A N 1.273 123.773 122.820 -0.534 0.000 2.435 31 A HA 0.878 5.199 4.320 0.002 0.000 0.304 31 A C -1.545 175.788 177.584 -0.418 0.000 1.064 31 A CA -0.369 51.270 52.037 -0.664 0.000 0.727 31 A CB 1.215 19.520 19.000 -1.160 0.000 1.284 31 A HN 0.900 nan 8.150 nan 0.000 0.415 32 L N 2.390 123.426 121.223 -0.312 0.000 2.381 32 L HA 0.749 5.090 4.340 0.002 0.000 0.274 32 L C -1.376 175.363 176.870 -0.218 0.000 0.988 32 L CA -0.208 54.483 54.840 -0.250 0.000 0.824 32 L CB 1.244 43.186 42.059 -0.195 0.000 1.263 32 L HN 0.591 nan 8.230 nan 0.000 0.410 33 I N 4.073 124.515 120.570 -0.214 0.000 2.378 33 I HA 0.551 4.722 4.170 0.002 0.000 0.291 33 I C -0.720 175.304 176.117 -0.155 0.000 0.992 33 I CA -0.503 60.688 61.300 -0.182 0.000 1.154 33 I CB 1.829 39.703 38.000 -0.209 0.000 1.315 33 I HN 0.563 nan 8.210 nan 0.000 0.448 34 E N 4.729 124.860 120.200 -0.116 0.000 2.260 34 E HA 0.577 4.928 4.350 0.002 0.000 0.266 34 E C -0.189 176.383 176.600 -0.046 0.000 0.887 34 E CA -0.565 55.783 56.400 -0.087 0.000 0.777 34 E CB 1.970 31.619 29.700 -0.084 0.000 1.205 34 E HN 0.619 nan 8.360 nan 0.000 0.414 35 A N 4.650 127.466 122.820 -0.007 0.000 2.066 35 A HA 0.045 4.366 4.320 0.002 0.000 0.218 35 A C 0.944 178.561 177.584 0.055 0.000 1.157 35 A CA 1.242 53.322 52.037 0.071 0.000 0.670 35 A CB 0.024 19.157 19.000 0.221 0.000 0.804 35 A HN 0.568 nan 8.150 nan 0.000 0.453 36 K N -1.559 118.857 120.400 0.026 0.000 4.144 36 K HA 0.330 4.651 4.320 0.002 0.000 0.297 36 K C -0.683 175.896 176.600 -0.035 0.000 1.142 36 K CA -0.594 55.702 56.287 0.014 0.000 1.670 36 K CB 0.244 32.767 32.500 0.039 0.000 3.147 36 K HN 0.033 nan 8.250 nan 0.000 0.874 37 E N 1.755 121.925 120.200 -0.049 0.000 2.195 37 E HA 0.325 4.676 4.350 0.002 0.000 0.271 37 E C -0.472 176.049 176.600 -0.132 0.000 0.923 37 E CA -0.489 55.818 56.400 -0.156 0.000 0.790 37 E CB 1.635 31.246 29.700 -0.148 0.000 1.155 37 E HN 0.248 nan 8.360 nan 0.000 0.402 38 L N 0.846 121.947 121.223 -0.203 0.000 2.506 38 L HA 0.122 4.463 4.340 0.002 0.000 0.281 38 L C 1.469 178.400 176.870 0.101 0.000 1.228 38 L CA 1.211 56.016 54.840 -0.058 0.000 0.850 38 L CB 0.074 42.134 42.059 0.001 0.000 1.110 38 L HN 0.972 nan 8.230 nan 0.000 0.496 39 G N 1.147 110.003 108.800 0.093 0.000 2.232 39 G HA2 -0.083 3.879 3.960 0.002 0.000 0.226 39 G HA3 -0.083 3.879 3.960 0.002 0.000 0.226 39 G C 0.665 175.621 174.900 0.093 0.000 0.996 39 G CA -0.109 45.105 45.100 0.189 0.000 0.626 39 G HN 1.471 nan 8.290 nan 0.000 0.509 40 G N -0.929 107.904 108.800 0.056 0.000 2.569 40 G HA2 -0.072 3.889 3.960 0.002 0.000 0.259 40 G HA3 -0.072 3.889 3.960 0.002 0.000 0.259 40 G C 0.981 175.922 174.900 0.067 0.000 1.263 40 G CA 1.265 46.394 45.100 0.048 0.000 0.928 40 G HN 1.308 nan 8.290 nan 0.000 0.572 41 T N -0.419 114.178 114.554 0.071 0.000 2.777 41 T HA -0.157 4.194 4.350 0.002 0.000 0.266 41 T C 2.446 177.184 174.700 0.063 0.000 1.040 41 T CA 2.461 64.609 62.100 0.080 0.000 1.141 41 T CB -0.619 68.311 68.868 0.103 0.000 0.868 41 T HN 0.992 nan 8.240 nan 0.000 0.444 42 c N 1.186 119.829 118.600 0.071 0.000 2.432 42 c HA -0.036 4.535 4.570 0.002 0.000 0.277 42 c C 2.746 176.854 174.090 0.030 0.000 1.249 42 c CA 0.594 56.960 56.329 0.063 0.000 1.725 42 c CB -1.184 41.373 42.510 0.079 0.000 2.028 42 c HN 0.371 nan 8.230 nan 0.000 0.477 43 V N 1.890 121.837 119.914 0.054 0.000 2.453 43 V HA -0.116 4.005 4.120 0.002 0.000 0.247 43 V C 2.242 178.312 176.094 -0.039 0.000 1.048 43 V CA 2.219 64.533 62.300 0.022 0.000 1.049 43 V CB -0.651 31.247 31.823 0.125 0.000 0.672 43 V HN 0.598 nan 8.190 nan 0.000 0.457 44 N N 0.296 118.992 118.700 -0.006 0.000 2.436 44 N HA 0.016 4.757 4.740 0.002 0.000 0.178 44 N C 1.028 176.443 175.510 -0.159 0.000 1.026 44 N CA 1.588 54.621 53.050 -0.029 0.000 0.880 44 N CB 0.884 39.414 38.487 0.071 0.000 1.061 44 N HN 0.529 nan 8.380 nan 0.000 0.434 45 V N -2.844 116.978 119.914 -0.153 0.000 2.872 45 V HA 0.731 4.852 4.120 0.002 0.000 0.367 45 V C 0.358 176.353 176.094 -0.165 0.000 1.343 45 V CA -0.326 61.823 62.300 -0.252 0.000 1.219 45 V CB 0.553 32.456 31.823 0.134 0.000 1.308 45 V HN 0.177 nan 8.190 nan 0.000 0.610 46 G N -0.432 108.236 108.800 -0.220 0.000 3.400 46 G HA2 0.212 4.173 3.960 0.002 0.000 0.167 46 G HA3 0.212 4.173 3.960 0.002 0.000 0.167 46 G C 0.814 175.722 174.900 0.013 0.000 1.196 46 G CA 0.657 45.773 45.100 0.027 0.000 1.174 46 G HN 0.219 nan 8.290 nan 0.000 0.681 47 c N 0.176 118.809 118.600 0.056 0.000 2.349 47 c HA -0.084 4.487 4.570 0.002 0.000 0.274 47 c C 2.898 176.978 174.090 -0.016 0.000 1.178 47 c CA 1.254 57.608 56.329 0.041 0.000 1.769 47 c CB -1.432 41.109 42.510 0.051 0.000 2.047 47 c HN 0.282 nan 8.230 nan 0.000 0.448 48 V N 2.419 122.315 119.914 -0.030 0.000 2.283 48 V HA -0.097 4.024 4.120 0.002 0.000 0.243 48 V C 0.140 176.225 176.094 -0.015 0.000 1.039 48 V CA 2.471 64.767 62.300 -0.006 0.000 1.016 48 V CB -1.901 29.915 31.823 -0.013 0.000 0.650 48 V HN 0.397 nan 8.190 nan 0.000 0.449 49 P HA -0.172 nan 4.420 nan 0.000 0.219 49 P C 1.584 178.967 177.300 0.139 0.000 1.150 49 P CA 1.366 64.396 63.100 -0.118 0.000 0.814 49 P CB -0.077 31.310 31.700 -0.523 0.000 0.787 50 K N 1.218 121.720 120.400 0.170 0.000 2.026 50 K HA -0.180 4.141 4.320 0.002 0.000 0.208 50 K C 2.085 178.787 176.600 0.170 0.000 1.048 50 K CA 1.737 58.242 56.287 0.364 0.000 0.929 50 K CB -0.397 32.283 32.500 0.299 0.000 0.713 50 K HN -0.085 nan 8.250 nan 0.000 0.439 51 K N 0.514 120.902 120.400 -0.020 0.000 2.155 51 K HA -0.011 4.310 4.320 0.002 0.000 0.203 51 K C 1.945 178.577 176.600 0.053 0.000 1.052 51 K CA 0.892 57.076 56.287 -0.171 0.000 0.948 51 K CB -0.086 32.209 32.500 -0.341 0.000 0.728 51 K HN -0.027 nan 8.250 nan 0.000 0.448 52 V N 0.879 120.873 119.914 0.134 0.000 2.407 52 V HA -0.244 3.877 4.120 0.002 0.000 0.248 52 V C 2.235 178.453 176.094 0.207 0.000 1.055 52 V CA 1.510 63.919 62.300 0.181 0.000 1.049 52 V CB -0.459 31.430 31.823 0.110 0.000 0.662 52 V HN 0.352 nan 8.190 nan 0.000 0.455 53 M N -1.651 118.098 119.600 0.249 0.000 2.229 53 M HA -0.133 4.348 4.480 0.002 0.000 0.264 53 M C 1.944 178.423 176.300 0.298 0.000 1.063 53 M CA 1.299 56.773 55.300 0.289 0.000 1.114 53 M CB -1.269 31.589 32.600 0.430 0.000 1.387 53 M HN 0.625 nan 8.290 nan 0.000 0.420 54 W N 0.935 122.280 121.300 0.076 0.000 2.381 54 W HA -0.168 4.492 4.660 0.001 0.000 0.301 54 W C 2.212 178.731 176.519 0.000 0.000 1.205 54 W CA 1.850 59.212 57.345 0.030 0.000 1.285 54 W CB -0.585 28.810 29.460 -0.109 0.000 1.133 54 W HN 0.376 nan 8.180 nan 0.000 0.521 55 H N -0.770 118.399 119.070 0.165 0.000 2.387 55 H HA -0.068 4.489 4.556 0.002 0.000 0.299 55 H C 2.331 177.614 175.328 -0.075 0.000 1.090 55 H CA 1.624 57.649 56.048 -0.037 0.000 1.332 55 H CB -0.366 29.418 29.762 0.036 0.000 1.386 55 H HN 0.195 nan 8.280 nan 0.000 0.516 56 A N 0.926 123.814 122.820 0.114 0.000 1.902 56 A HA -0.120 4.201 4.320 0.002 0.000 0.217 56 A C 2.501 180.076 177.584 -0.015 0.000 1.181 56 A CA 1.405 53.472 52.037 0.050 0.000 0.623 56 A CB -0.919 18.143 19.000 0.103 0.000 0.818 56 A HN 0.471 nan 8.150 nan 0.000 0.443 57 A N -1.090 121.734 122.820 0.008 0.000 1.898 57 A HA -0.148 4.173 4.320 0.002 0.000 0.216 57 A C 2.097 179.663 177.584 -0.031 0.000 1.181 57 A CA 1.600 53.639 52.037 0.004 0.000 0.620 57 A CB -0.447 18.614 19.000 0.102 0.000 0.819 57 A HN 0.474 nan 8.150 nan 0.000 0.442 58 Q N -0.017 119.689 119.800 -0.157 0.000 2.096 58 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 58 Q C 2.111 178.097 176.000 -0.023 0.000 0.982 58 Q CA 1.546 57.261 55.803 -0.146 0.000 0.850 58 Q CB -0.569 27.968 28.738 -0.334 0.000 0.901 58 Q HN 0.781 nan 8.270 nan 0.000 0.422 59 I N 0.177 120.721 120.570 -0.044 0.000 2.252 59 I HA -0.247 3.924 4.170 0.002 0.000 0.245 59 I C 2.724 178.816 176.117 -0.041 0.000 1.102 59 I CA 0.941 62.218 61.300 -0.039 0.000 1.385 59 I CB -0.272 37.696 38.000 -0.054 0.000 1.064 59 I HN 0.165 nan 8.210 nan 0.000 0.414 60 R N 1.114 121.566 120.500 -0.080 0.000 2.081 60 R HA -0.198 4.143 4.340 0.002 0.000 0.235 60 R C 2.116 178.406 176.300 -0.017 0.000 1.131 60 R CA 1.689 57.729 56.100 -0.101 0.000 0.960 60 R CB -0.070 30.114 30.300 -0.193 0.000 0.856 60 R HN 0.395 nan 8.270 nan 0.000 0.436 61 E N -0.213 119.999 120.200 0.020 0.000 2.110 61 E HA -0.180 4.171 4.350 0.002 0.000 0.193 61 E C 1.915 178.576 176.600 0.102 0.000 0.988 61 E CA 1.227 57.648 56.400 0.036 0.000 0.804 61 E CB -0.102 29.690 29.700 0.153 0.000 0.745 61 E HN 0.431 nan 8.360 nan 0.000 0.458 62 A N 0.991 123.931 122.820 0.200 0.000 1.902 62 A HA -0.181 4.140 4.320 0.002 0.000 0.217 62 A C 2.175 179.815 177.584 0.093 0.000 1.181 62 A CA 1.190 53.358 52.037 0.218 0.000 0.623 62 A CB -0.538 18.532 19.000 0.116 0.000 0.818 62 A HN 0.145 nan 8.150 nan 0.000 0.443 63 I N -1.896 118.699 120.570 0.042 0.000 2.286 63 I HA -0.198 3.973 4.170 0.002 0.000 0.245 63 I C 2.579 178.736 176.117 0.067 0.000 1.104 63 I CA 1.626 62.946 61.300 0.034 0.000 1.397 63 I CB -0.316 37.691 38.000 0.012 0.000 1.072 63 I HN 0.533 nan 8.210 nan 0.000 0.417 64 H N -0.117 118.923 119.070 -0.050 0.000 2.516 64 H HA 0.083 4.640 4.556 0.002 0.000 0.284 64 H C 1.959 177.216 175.328 -0.117 0.000 0.999 64 H CA 0.875 56.882 56.048 -0.069 0.000 1.303 64 H CB 0.700 30.407 29.762 -0.091 0.000 1.452 64 H HN 0.271 nan 8.280 nan 0.000 0.530 65 M N -0.824 118.643 119.600 -0.220 0.000 2.906 65 M HA 0.004 4.485 4.480 0.002 0.000 0.252 65 M C 1.075 177.133 176.300 -0.403 0.000 1.359 65 M CA 0.685 55.679 55.300 -0.510 0.000 1.239 65 M CB 0.191 32.303 32.600 -0.813 0.000 1.229 65 M HN 0.024 nan 8.290 nan 0.000 0.547 66 Y N -0.043 120.265 120.300 0.014 0.000 2.347 66 Y HA 0.323 4.875 4.550 0.002 0.000 0.294 66 Y C 2.416 178.428 175.900 0.188 0.000 1.117 66 Y CA 0.955 59.101 58.100 0.076 0.000 1.184 66 Y CB -1.318 37.075 38.460 -0.113 0.000 1.047 66 Y HN 0.336 nan 8.280 nan 0.000 0.546 67 G N 1.378 110.339 108.800 0.269 0.000 2.513 67 G HA2 -0.264 3.697 3.960 0.002 0.000 0.219 67 G HA3 -0.264 3.697 3.960 0.002 0.000 0.219 67 G C -0.612 174.499 174.900 0.353 0.000 1.160 67 G CA 1.164 46.455 45.100 0.320 0.000 0.767 67 G HN 0.288 nan 8.290 nan 0.000 0.571 68 P HA -0.045 nan 4.420 nan 0.000 0.216 68 P C 1.235 178.592 177.300 0.095 0.000 1.150 68 P CA 1.399 64.569 63.100 0.118 0.000 0.843 68 P CB 0.036 31.762 31.700 0.042 0.000 0.787 69 D N -2.607 117.866 120.400 0.121 0.000 2.317 69 D HA -0.066 4.575 4.640 0.002 0.000 0.211 69 D C 1.107 177.383 176.300 -0.039 0.000 0.966 69 D CA 0.911 54.924 54.000 0.021 0.000 0.876 69 D CB -0.314 40.489 40.800 0.005 0.000 0.927 69 D HN 0.305 nan 8.370 nan 0.000 0.519 70 Y N -0.111 120.212 120.300 0.038 0.000 2.466 70 Y HA 0.257 4.808 4.550 0.003 0.000 0.272 70 Y C 1.832 177.617 175.900 -0.192 0.000 1.169 70 Y CA 0.343 58.452 58.100 0.014 0.000 1.285 70 Y CB 0.741 39.324 38.460 0.204 0.000 1.078 70 Y HN 0.037 nan 8.280 nan 0.000 0.523 71 G N -0.780 107.971 108.800 -0.081 0.000 2.179 71 G HA2 -0.263 3.698 3.960 0.002 0.000 0.220 71 G HA3 -0.263 3.698 3.960 0.002 0.000 0.220 71 G C -0.161 174.515 174.900 -0.373 0.000 0.990 71 G CA -0.550 44.392 45.100 -0.263 0.000 0.646 71 G HN 0.148 nan 8.290 nan 0.000 0.517 72 F N 1.998 121.992 119.950 0.073 0.000 2.390 72 F HA 0.522 5.050 4.527 0.001 0.000 0.361 72 F C 0.373 176.192 175.800 0.032 0.000 1.124 72 F CA -1.209 56.820 58.000 0.047 0.000 1.149 72 F CB 1.355 40.383 39.000 0.047 0.000 1.160 72 F HN 0.034 nan 8.300 nan 0.000 0.501 73 D N 3.155 123.638 120.400 0.139 0.000 2.347 73 D HA 0.281 4.922 4.640 0.002 0.000 0.235 73 D C -0.424 175.941 176.300 0.108 0.000 1.149 73 D CA -0.163 53.891 54.000 0.091 0.000 0.850 73 D CB 0.695 41.523 40.800 0.046 0.000 1.061 73 D HN 0.536 nan 8.370 nan 0.000 0.487 74 T N 0.295 114.907 114.554 0.096 0.000 2.876 74 T HA 0.632 4.983 4.350 0.002 0.000 0.289 74 T C -0.236 174.505 174.700 0.068 0.000 1.014 74 T CA -0.872 61.280 62.100 0.085 0.000 0.986 74 T CB 1.635 70.555 68.868 0.087 0.000 1.021 74 T HN 0.150 nan 8.240 nan 0.000 0.458 75 T N 2.853 117.443 114.554 0.060 0.000 2.792 75 T HA 0.485 4.836 4.350 0.002 0.000 0.280 75 T C 0.093 174.827 174.700 0.057 0.000 0.990 75 T CA -0.579 61.556 62.100 0.058 0.000 0.960 75 T CB 0.453 69.351 68.868 0.049 0.000 0.939 75 T HN 0.615 nan 8.240 nan 0.000 0.439 76 I N 4.263 124.871 120.570 0.063 0.000 2.294 76 I HA 0.154 4.325 4.170 0.002 0.000 0.295 76 I C 1.215 177.371 176.117 0.064 0.000 1.098 76 I CA -0.267 61.068 61.300 0.059 0.000 1.277 76 I CB 0.353 38.383 38.000 0.051 0.000 1.434 76 I HN 0.710 nan 8.210 nan 0.000 0.498 77 N N 4.710 123.446 118.700 0.061 0.000 2.188 77 N HA -0.096 4.645 4.740 0.002 0.000 0.184 77 N C 0.422 175.973 175.510 0.069 0.000 1.018 77 N CA 1.066 54.150 53.050 0.057 0.000 0.858 77 N CB 0.176 38.691 38.487 0.048 0.000 0.989 77 N HN 0.493 nan 8.380 nan 0.000 0.426 78 K N -0.286 120.169 120.400 0.093 0.000 2.557 78 K HA 0.158 4.479 4.320 0.002 0.000 0.257 78 K C -2.062 174.663 176.600 0.208 0.000 0.933 78 K CA -0.590 55.767 56.287 0.117 0.000 0.820 78 K CB 0.988 33.535 32.500 0.080 0.000 1.330 78 K HN -0.165 nan 8.250 nan 0.000 0.432 79 F N 4.699 124.675 119.950 0.044 0.000 2.313 79 F HA 0.392 4.921 4.527 0.003 0.000 0.369 79 F C -0.555 175.304 175.800 0.098 0.000 1.109 79 F CA -1.317 56.723 58.000 0.067 0.000 1.132 79 F CB 0.540 39.586 39.000 0.075 0.000 1.291 79 F HN 0.483 nan 8.300 nan 0.000 0.496 80 N N 6.915 125.592 118.700 -0.038 0.000 2.555 80 N HA -0.039 4.702 4.740 0.002 0.000 0.244 80 N C 1.112 176.420 175.510 -0.337 0.000 1.114 80 N CA -0.213 52.746 53.050 -0.151 0.000 0.963 80 N CB -0.096 38.379 38.487 -0.020 0.000 1.276 80 N HN 0.888 nan 8.380 nan 0.000 0.510 81 W N 3.612 124.475 121.300 -0.728 0.000 2.325 81 W HA -0.184 4.477 4.660 0.001 0.000 0.299 81 W C 1.332 177.690 176.519 -0.268 0.000 1.215 81 W CA 1.141 58.115 57.345 -0.618 0.000 1.244 81 W CB 0.277 29.452 29.460 -0.474 0.000 1.140 81 W HN 0.582 nan 8.180 nan 0.000 0.523 82 E N 0.057 120.229 120.200 -0.046 0.000 2.110 82 E HA -0.170 4.181 4.350 0.002 0.000 0.193 82 E C 1.871 178.405 176.600 -0.110 0.000 0.988 82 E CA 2.160 58.522 56.400 -0.063 0.000 0.804 82 E CB -0.536 29.162 29.700 -0.003 0.000 0.745 82 E HN 0.115 nan 8.360 nan 0.000 0.458 83 T N 2.121 116.620 114.554 -0.091 0.000 2.708 83 T HA -0.171 4.181 4.350 0.002 0.000 0.266 83 T C 1.887 176.533 174.700 -0.090 0.000 1.037 83 T CA 1.374 63.435 62.100 -0.064 0.000 1.146 83 T CB -0.388 68.466 68.868 -0.023 0.000 0.865 83 T HN 0.126 nan 8.240 nan 0.000 0.435 84 L N 1.315 122.460 121.223 -0.130 0.000 1.989 84 L HA -0.061 4.280 4.340 0.002 0.000 0.211 84 L C 2.060 178.796 176.870 -0.223 0.000 1.071 84 L CA 1.666 56.420 54.840 -0.144 0.000 0.749 84 L CB -0.822 41.146 42.059 -0.152 0.000 0.890 84 L HN 0.148 nan 8.230 nan 0.000 0.431 85 I N 0.159 120.509 120.570 -0.367 0.000 2.226 85 I HA -0.225 3.946 4.170 0.002 0.000 0.245 85 I C 2.736 178.763 176.117 -0.150 0.000 1.100 85 I CA 1.407 62.523 61.300 -0.307 0.000 1.374 85 I CB -2.137 35.626 38.000 -0.394 0.000 1.057 85 I HN 0.363 nan 8.210 nan 0.000 0.413 86 A N 0.564 123.315 122.820 -0.114 0.000 1.883 86 A HA -0.210 4.111 4.320 0.002 0.000 0.217 86 A C 2.612 180.167 177.584 -0.048 0.000 1.186 86 A CA 2.382 54.381 52.037 -0.063 0.000 0.624 86 A CB -0.935 18.035 19.000 -0.049 0.000 0.822 86 A HN 0.433 nan 8.150 nan 0.000 0.444 87 S N -0.963 114.707 115.700 -0.051 0.000 2.370 87 S HA -0.185 4.286 4.470 0.002 0.000 0.226 87 S C 2.092 176.685 174.600 -0.012 0.000 1.033 87 S CA 1.435 59.615 58.200 -0.033 0.000 1.011 87 S CB -0.356 62.818 63.200 -0.044 0.000 0.852 87 S HN 0.631 nan 8.310 nan 0.000 0.457 88 R N 0.631 121.113 120.500 -0.029 0.000 2.073 88 R HA -0.105 4.236 4.340 0.002 0.000 0.234 88 R C 2.194 178.505 176.300 0.018 0.000 1.134 88 R CA 1.843 57.947 56.100 0.007 0.000 0.952 88 R CB -0.581 29.699 30.300 -0.034 0.000 0.850 88 R HN 0.336 nan 8.270 nan 0.000 0.433 89 T N 0.411 114.950 114.554 -0.026 0.000 2.821 89 T HA -0.055 4.296 4.350 0.002 0.000 0.267 89 T C 1.761 176.433 174.700 -0.046 0.000 1.046 89 T CA 1.173 63.248 62.100 -0.042 0.000 1.139 89 T CB -0.203 68.643 68.868 -0.037 0.000 0.871 89 T HN 0.432 nan 8.240 nan 0.000 0.454 90 A N 0.565 123.375 122.820 -0.017 0.000 1.933 90 A HA -0.101 4.220 4.320 0.002 0.000 0.218 90 A C 2.082 179.664 177.584 -0.003 0.000 1.175 90 A CA 1.410 53.439 52.037 -0.014 0.000 0.628 90 A CB -0.926 18.076 19.000 0.002 0.000 0.814 90 A HN 0.560 nan 8.150 nan 0.000 0.444 91 Y N 0.524 120.760 120.300 -0.107 0.000 2.145 91 Y HA -0.159 4.392 4.550 0.002 0.000 0.286 91 Y C 1.980 177.775 175.900 -0.175 0.000 1.145 91 Y CA 1.537 59.566 58.100 -0.118 0.000 1.148 91 Y CB -0.379 38.025 38.460 -0.094 0.000 0.981 91 Y HN 0.266 nan 8.280 nan 0.000 0.507 92 I N 0.082 120.481 120.570 -0.286 0.000 2.264 92 I HA -0.325 3.846 4.170 0.002 0.000 0.248 92 I C 1.896 177.606 176.117 -0.679 0.000 1.111 92 I CA 1.600 62.606 61.300 -0.490 0.000 1.382 92 I CB -0.443 37.351 38.000 -0.344 0.000 1.060 92 I HN 0.197 nan 8.210 nan 0.000 0.418 93 D N 0.800 120.933 120.400 -0.445 0.000 2.117 93 D HA -0.150 4.491 4.640 0.002 0.000 0.197 93 D C 2.328 178.497 176.300 -0.219 0.000 0.987 93 D CA 1.164 54.979 54.000 -0.307 0.000 0.829 93 D CB -0.260 40.475 40.800 -0.109 0.000 0.961 93 D HN 0.288 nan 8.370 nan 0.000 0.460 94 R N 0.138 120.512 120.500 -0.210 0.000 2.096 94 R HA -0.036 4.305 4.340 0.002 0.000 0.235 94 R C 2.509 178.649 176.300 -0.267 0.000 1.127 94 R CA 0.626 56.619 56.100 -0.178 0.000 0.968 94 R CB -0.299 29.923 30.300 -0.129 0.000 0.861 94 R HN 0.273 nan 8.270 nan 0.000 0.440 95 I N -0.062 120.246 120.570 -0.436 0.000 2.315 95 I HA -0.257 3.915 4.170 0.002 0.000 0.248 95 I C 2.136 178.018 176.117 -0.391 0.000 1.117 95 I CA 1.106 62.093 61.300 -0.523 0.000 1.404 95 I CB -0.332 37.281 38.000 -0.645 0.000 1.071 95 I HN 0.166 nan 8.210 nan 0.000 0.419 96 H N 0.432 119.359 119.070 -0.238 0.000 2.319 96 H HA -0.141 4.416 4.556 0.002 0.000 0.299 96 H C 2.453 177.738 175.328 -0.070 0.000 1.092 96 H CA 1.888 57.879 56.048 -0.094 0.000 1.302 96 H CB -0.944 28.789 29.762 -0.050 0.000 1.373 96 H HN 0.244 nan 8.280 nan 0.000 0.497 97 T N 0.375 114.945 114.554 0.028 0.000 2.720 97 T HA -0.135 4.216 4.350 0.002 0.000 0.268 97 T C 2.364 177.054 174.700 -0.017 0.000 1.037 97 T CA 1.624 63.726 62.100 0.003 0.000 1.144 97 T CB -0.232 68.624 68.868 -0.021 0.000 0.864 97 T HN 0.329 nan 8.240 nan 0.000 0.444 98 S N 0.518 116.163 115.700 -0.092 0.000 2.359 98 S HA -0.108 4.364 4.470 0.002 0.000 0.224 98 S C 1.813 176.429 174.600 0.027 0.000 1.035 98 S CA 1.067 59.215 58.200 -0.088 0.000 1.018 98 S CB -0.500 62.576 63.200 -0.206 0.000 0.876 98 S HN 0.460 nan 8.310 nan 0.000 0.448 99 Y N 1.900 122.192 120.300 -0.013 0.000 2.181 99 Y HA -0.058 4.493 4.550 0.002 0.000 0.288 99 Y C 2.429 178.318 175.900 -0.019 0.000 1.146 99 Y CA 0.435 58.526 58.100 -0.015 0.000 1.164 99 Y CB -0.966 37.490 38.460 -0.007 0.000 0.982 99 Y HN 0.360 nan 8.280 nan 0.000 0.515 100 E N -0.231 120.055 120.200 0.144 0.000 2.153 100 E HA -0.207 4.144 4.350 0.002 0.000 0.194 100 E C 2.164 178.790 176.600 0.043 0.000 0.988 100 E CA 0.884 57.323 56.400 0.065 0.000 0.811 100 E CB -0.230 29.495 29.700 0.042 0.000 0.746 100 E HN 0.442 nan 8.360 nan 0.000 0.466 101 N N 0.585 119.311 118.700 0.044 0.000 2.084 101 N HA -0.149 4.592 4.740 0.002 0.000 0.190 101 N C 1.862 177.388 175.510 0.026 0.000 1.030 101 N CA 1.252 54.317 53.050 0.025 0.000 0.849 101 N CB 0.134 38.631 38.487 0.016 0.000 1.012 101 N HN 0.014 nan 8.380 nan 0.000 0.423 102 V N 1.768 121.710 119.914 0.045 0.000 2.358 102 V HA -0.166 3.955 4.120 0.002 0.000 0.246 102 V C 2.503 178.603 176.094 0.011 0.000 1.047 102 V CA 1.040 63.359 62.300 0.033 0.000 1.035 102 V CB -0.389 31.471 31.823 0.062 0.000 0.658 102 V HN 0.283 nan 8.190 nan 0.000 0.452 103 L N 0.266 121.496 121.223 0.011 0.000 2.046 103 L HA -0.072 4.269 4.340 0.002 0.000 0.208 103 L C 2.629 179.490 176.870 -0.014 0.000 1.077 103 L CA 1.731 56.562 54.840 -0.017 0.000 0.747 103 L CB -1.098 40.945 42.059 -0.026 0.000 0.896 103 L HN 0.457 nan 8.230 nan 0.000 0.432 104 G N -0.081 108.717 108.800 -0.003 0.000 2.421 104 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 104 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 104 G C 1.660 176.558 174.900 -0.004 0.000 1.171 104 G CA 0.537 45.635 45.100 -0.002 0.000 0.775 104 G HN 0.269 nan 8.290 nan 0.000 0.543 105 K N 0.289 120.687 120.400 -0.003 0.000 2.152 105 K HA -0.072 4.249 4.320 0.002 0.000 0.206 105 K C 1.723 178.315 176.600 -0.014 0.000 1.048 105 K CA 1.153 57.436 56.287 -0.007 0.000 0.933 105 K CB -0.038 32.458 32.500 -0.006 0.000 0.721 105 K HN 0.141 nan 8.250 nan 0.000 0.447 106 N N 1.094 119.782 118.700 -0.020 0.000 2.383 106 N HA -0.010 4.732 4.740 0.002 0.000 0.192 106 N C -0.606 174.890 175.510 -0.022 0.000 1.141 106 N CA 0.256 53.288 53.050 -0.030 0.000 0.851 106 N CB 0.096 38.556 38.487 -0.044 0.000 0.976 106 N HN 0.146 nan 8.380 nan 0.000 0.465 107 N N -0.192 118.502 118.700 -0.012 0.000 2.735 107 N HA -0.156 4.585 4.740 0.002 0.000 0.248 107 N C -0.831 174.682 175.510 0.004 0.000 1.083 107 N CA 0.353 53.403 53.050 0.000 0.000 0.703 107 N CB -1.594 36.896 38.487 0.005 0.000 1.005 107 N HN -0.004 nan 8.380 nan 0.000 0.550 108 V N 0.875 120.780 119.914 -0.015 0.000 2.498 108 V HA 0.107 4.228 4.120 0.002 0.000 0.279 108 V C 0.582 176.657 176.094 -0.032 0.000 1.048 108 V CA -0.317 61.963 62.300 -0.034 0.000 0.967 108 V CB 1.467 33.251 31.823 -0.066 0.000 0.988 108 V HN 0.064 nan 8.190 nan 0.000 0.473 109 D N 3.658 124.036 120.400 -0.036 0.000 2.325 109 D HA 0.274 4.915 4.640 0.002 0.000 0.251 109 D C -0.250 175.986 176.300 -0.106 0.000 1.196 109 D CA 0.011 53.991 54.000 -0.033 0.000 0.866 109 D CB 1.557 42.383 40.800 0.043 0.000 1.101 109 D HN 0.238 nan 8.370 nan 0.000 0.476 110 V N 4.258 124.126 119.914 -0.076 0.000 2.406 110 V HA 0.291 4.413 4.120 0.002 0.000 0.272 110 V C 0.618 176.664 176.094 -0.080 0.000 1.043 110 V CA -0.600 61.644 62.300 -0.092 0.000 0.915 110 V CB 0.734 32.515 31.823 -0.069 0.000 0.988 110 V HN 0.352 nan 8.190 nan 0.000 0.466 111 I N 4.881 125.390 120.570 -0.102 0.000 2.339 111 I HA 0.401 4.572 4.170 0.002 0.000 0.290 111 I C 0.191 176.266 176.117 -0.070 0.000 0.994 111 I CA -0.519 60.735 61.300 -0.078 0.000 1.191 111 I CB 1.462 39.405 38.000 -0.095 0.000 1.343 111 I HN 0.509 nan 8.210 nan 0.000 0.458 112 K N 5.548 125.921 120.400 -0.045 0.000 2.263 112 K HA 0.657 4.978 4.320 0.002 0.000 0.282 112 K C -0.195 176.397 176.600 -0.014 0.000 1.089 112 K CA -0.096 56.171 56.287 -0.034 0.000 0.907 112 K CB 0.732 33.217 32.500 -0.026 0.000 1.148 112 K HN 0.909 nan 8.250 nan 0.000 0.470 113 G N 2.835 111.631 108.800 -0.007 0.000 2.322 113 G HA2 0.132 4.093 3.960 0.002 0.000 0.295 113 G HA3 0.132 4.093 3.960 0.002 0.000 0.295 113 G C -2.188 172.746 174.900 0.057 0.000 1.369 113 G CA -1.019 44.104 45.100 0.038 0.000 0.821 113 G HN 0.417 nan 8.290 nan 0.000 0.536 114 F N 1.849 121.778 119.950 -0.035 0.000 2.391 114 F HA 0.700 5.228 4.527 0.002 0.000 0.359 114 F C 0.597 176.369 175.800 -0.047 0.000 1.122 114 F CA -0.135 57.844 58.000 -0.035 0.000 1.120 114 F CB 0.999 39.988 39.000 -0.018 0.000 1.142 114 F HN 0.729 nan 8.300 nan 0.000 0.483 115 A N 7.250 129.799 122.820 -0.451 0.000 2.304 115 A HA 0.837 5.158 4.320 0.002 0.000 0.301 115 A C -0.526 176.844 177.584 -0.355 0.000 1.132 115 A CA -0.655 51.185 52.037 -0.329 0.000 0.819 115 A CB 0.738 19.523 19.000 -0.358 0.000 1.094 115 A HN 0.888 nan 8.150 nan 0.000 0.492 116 R N 0.408 120.809 120.500 -0.166 0.000 2.725 116 R HA 0.452 4.794 4.340 0.002 0.000 0.277 116 R C -1.626 174.625 176.300 -0.081 0.000 0.987 116 R CA -0.582 55.490 56.100 -0.048 0.000 0.901 116 R CB 1.596 31.966 30.300 0.116 0.000 1.207 116 R HN 0.610 nan 8.270 nan 0.000 0.463 117 F N 0.675 120.625 119.950 -0.001 0.000 2.471 117 F HA 0.048 4.576 4.527 0.002 0.000 0.353 117 F C 1.438 177.248 175.800 0.016 0.000 1.113 117 F CA 0.029 58.032 58.000 0.003 0.000 1.262 117 F CB 0.932 39.933 39.000 0.002 0.000 1.146 117 F HN 0.225 nan 8.300 nan 0.000 0.578 118 V N 0.399 120.442 119.914 0.213 0.000 2.806 118 V HA 0.063 4.184 4.120 0.002 0.000 0.239 118 V C -0.275 175.904 176.094 0.142 0.000 1.113 118 V CA 1.087 63.469 62.300 0.136 0.000 1.137 118 V CB -0.017 31.859 31.823 0.089 0.000 0.865 118 V HN 0.893 nan 8.190 nan 0.000 0.482 119 D N -2.133 118.372 120.400 0.175 0.000 2.921 119 D HA 0.460 5.101 4.640 0.002 0.000 0.329 119 D C 0.729 177.123 176.300 0.157 0.000 1.293 119 D CA 0.115 54.185 54.000 0.118 0.000 0.964 119 D CB 0.840 41.684 40.800 0.074 0.000 1.435 119 D HN -0.013 nan 8.370 nan 0.000 0.548 120 A N -1.084 121.777 122.820 0.069 0.000 2.178 120 A HA -0.027 4.294 4.320 0.002 0.000 0.218 120 A C 1.191 178.863 177.584 0.145 0.000 1.157 120 A CA 1.032 53.102 52.037 0.056 0.000 0.689 120 A CB -0.418 18.577 19.000 -0.010 0.000 0.787 120 A HN 0.303 nan 8.150 nan 0.000 0.465 121 K N -0.470 120.022 120.400 0.153 0.000 2.533 121 K HA 0.161 4.482 4.320 0.002 0.000 0.202 121 K C -0.793 175.892 176.600 0.142 0.000 1.096 121 K CA 0.277 56.651 56.287 0.146 0.000 1.056 121 K CB 0.912 33.478 32.500 0.109 0.000 0.890 121 K HN 0.294 nan 8.250 nan 0.000 0.552 122 T N 1.451 116.096 114.554 0.151 0.000 2.886 122 T HA 0.603 4.955 4.350 0.002 0.000 0.292 122 T C -0.350 174.381 174.700 0.050 0.000 1.012 122 T CA -0.535 61.623 62.100 0.097 0.000 0.982 122 T CB 1.979 70.902 68.868 0.091 0.000 1.018 122 T HN -0.078 nan 8.240 nan 0.000 0.451 123 L N 1.705 122.908 121.223 -0.034 0.000 2.354 123 L HA 0.673 5.014 4.340 0.002 0.000 0.264 123 L C -0.104 176.731 176.870 -0.060 0.000 1.008 123 L CA -0.942 53.817 54.840 -0.135 0.000 0.819 123 L CB 2.221 44.127 42.059 -0.256 0.000 1.339 123 L HN 0.536 nan 8.230 nan 0.000 0.420 124 E N 1.590 121.757 120.200 -0.055 0.000 2.210 124 E HA 0.641 4.992 4.350 0.002 0.000 0.266 124 E C -1.925 174.660 176.600 -0.026 0.000 0.883 124 E CA -0.563 55.829 56.400 -0.014 0.000 0.761 124 E CB 2.592 32.303 29.700 0.018 0.000 1.156 124 E HN 0.356 nan 8.360 nan 0.000 0.412 125 V N 4.296 124.202 119.914 -0.013 0.000 2.612 125 V HA 0.243 4.364 4.120 0.002 0.000 0.301 125 V C -0.269 175.832 176.094 0.012 0.000 1.059 125 V CA -1.110 61.185 62.300 -0.009 0.000 0.886 125 V CB 1.608 33.405 31.823 -0.044 0.000 1.007 125 V HN 0.838 nan 8.190 nan 0.000 0.426 126 N N 3.420 122.138 118.700 0.030 0.000 2.735 126 N HA -0.223 4.518 4.740 0.002 0.000 0.248 126 N C 1.294 176.818 175.510 0.023 0.000 1.083 126 N CA 1.870 54.936 53.050 0.027 0.000 0.703 126 N CB -1.151 37.347 38.487 0.019 0.000 1.005 126 N HN 1.737 nan 8.380 nan 0.000 0.550 127 G N -0.921 107.894 108.800 0.026 0.000 2.377 127 G HA2 -0.397 3.564 3.960 0.002 0.000 0.250 127 G HA3 -0.397 3.564 3.960 0.002 0.000 0.250 127 G C -0.046 174.867 174.900 0.022 0.000 1.039 127 G CA 0.801 45.915 45.100 0.023 0.000 0.625 127 G HN 0.586 nan 8.290 nan 0.000 0.526 128 E N 1.101 121.313 120.200 0.021 0.000 2.383 128 E HA 0.453 4.804 4.350 0.002 0.000 0.264 128 E C -0.439 176.176 176.600 0.025 0.000 1.050 128 E CA 0.321 56.736 56.400 0.024 0.000 0.896 128 E CB 0.578 30.295 29.700 0.027 0.000 0.982 128 E HN 0.143 nan 8.360 nan 0.000 0.424 129 T N 3.822 118.395 114.554 0.032 0.000 2.823 129 T HA 0.557 4.908 4.350 0.002 0.000 0.279 129 T C -0.324 174.408 174.700 0.053 0.000 0.998 129 T CA -0.563 61.558 62.100 0.035 0.000 0.994 129 T CB 0.383 69.273 68.868 0.036 0.000 0.960 129 T HN 0.415 nan 8.240 nan 0.000 0.448 130 I N 0.061 120.667 120.570 0.059 0.000 2.769 130 I HA 0.840 5.011 4.170 0.002 0.000 0.298 130 I C -0.549 175.631 176.117 0.105 0.000 1.128 130 I CA -0.827 60.539 61.300 0.111 0.000 1.031 130 I CB 2.594 40.689 38.000 0.158 0.000 1.235 130 I HN 0.510 nan 8.210 nan 0.000 0.423 131 T N 2.659 117.299 114.554 0.143 0.000 2.901 131 T HA 0.922 5.273 4.350 0.002 0.000 0.293 131 T C -1.196 173.544 174.700 0.066 0.000 1.084 131 T CA -0.228 61.957 62.100 0.142 0.000 1.008 131 T CB 1.866 70.864 68.868 0.216 0.000 1.170 131 T HN 1.252 nan 8.240 nan 0.000 0.509 132 A N 1.590 124.441 122.820 0.051 0.000 2.612 132 A HA 0.585 4.906 4.320 0.002 0.000 0.293 132 A C 0.188 177.822 177.584 0.083 0.000 1.075 132 A CA -0.544 51.455 52.037 -0.063 0.000 0.680 132 A CB 0.966 20.012 19.000 0.077 0.000 1.279 132 A HN 0.790 nan 8.150 nan 0.000 0.411 133 D N 0.371 120.822 120.400 0.085 0.000 2.277 133 D HA 0.018 4.660 4.640 0.002 0.000 0.208 133 D C -0.338 175.855 176.300 -0.179 0.000 0.962 133 D CA 1.393 55.385 54.000 -0.014 0.000 0.865 133 D CB 0.094 40.870 40.800 -0.041 0.000 0.939 133 D HN 0.529 nan 8.370 nan 0.000 0.510 134 H N -0.427 118.847 119.070 0.341 0.000 2.877 134 H HA 0.442 4.999 4.556 0.002 0.000 0.347 134 H C -0.402 175.264 175.328 0.563 0.000 1.042 134 H CA -0.406 55.951 56.048 0.515 0.000 1.276 134 H CB 1.898 32.024 29.762 0.606 0.000 1.681 134 H HN -0.135 nan 8.280 nan 0.000 0.521 135 I N 3.915 124.815 120.570 0.549 0.000 2.466 135 I HA 0.116 4.287 4.170 0.002 0.000 0.289 135 I C -0.705 175.665 176.117 0.422 0.000 1.026 135 I CA -0.897 60.618 61.300 0.360 0.000 1.078 135 I CB 2.565 40.704 38.000 0.232 0.000 1.249 135 I HN 0.180 nan 8.210 nan 0.000 0.429 136 L N 8.168 129.562 121.223 0.285 0.000 2.282 136 L HA 0.566 4.908 4.340 0.002 0.000 0.288 136 L C -0.699 176.247 176.870 0.126 0.000 1.033 136 L CA 0.007 55.017 54.840 0.282 0.000 0.807 136 L CB 1.009 43.163 42.059 0.157 0.000 1.209 136 L HN 0.383 nan 8.230 nan 0.000 0.423 137 I N 5.957 126.629 120.570 0.169 0.000 2.297 137 I HA 0.505 4.677 4.170 0.002 0.000 0.291 137 I C 0.250 176.421 176.117 0.090 0.000 1.033 137 I CA -0.184 61.187 61.300 0.118 0.000 1.253 137 I CB 1.250 39.357 38.000 0.178 0.000 1.396 137 I HN 0.810 nan 8.210 nan 0.000 0.476 138 A N 3.737 126.579 122.820 0.037 0.000 3.355 138 A HA 0.327 4.648 4.320 0.002 0.000 0.290 138 A C 0.785 178.381 177.584 0.020 0.000 0.973 138 A CA -0.413 51.649 52.037 0.042 0.000 0.933 138 A CB -0.219 18.795 19.000 0.024 0.000 1.138 138 A HN 0.743 nan 8.150 nan 0.000 0.490 139 T N -2.602 111.972 114.554 0.035 0.000 3.100 139 T HA 0.449 4.800 4.350 0.002 0.000 0.253 139 T C 1.321 176.055 174.700 0.056 0.000 1.118 139 T CA 0.994 63.108 62.100 0.024 0.000 1.058 139 T CB -0.160 68.720 68.868 0.019 0.000 0.953 139 T HN 2.106 nan 8.240 nan 0.000 0.515 140 G N 0.374 109.221 108.800 0.077 0.000 2.562 140 G HA2 0.254 4.215 3.960 0.002 0.000 0.250 140 G HA3 0.254 4.215 3.960 0.002 0.000 0.250 140 G C 0.045 175.010 174.900 0.108 0.000 1.269 140 G CA -0.337 44.820 45.100 0.096 0.000 0.919 140 G HN 1.256 nan 8.290 nan 0.000 0.574 141 G N -1.226 107.640 108.800 0.110 0.000 2.975 141 G HA2 0.997 4.958 3.960 0.002 0.000 0.291 141 G HA3 0.997 4.958 3.960 0.002 0.000 0.291 141 G C -0.576 174.381 174.900 0.095 0.000 1.334 141 G CA 0.264 45.427 45.100 0.105 0.000 0.843 141 G HN 1.620 nan 8.290 nan 0.000 0.548 142 R N -1.455 119.093 120.500 0.079 0.000 2.734 142 R HA 0.547 4.888 4.340 0.002 0.000 0.271 142 R C -3.283 173.040 176.300 0.039 0.000 1.021 142 R CA -1.695 54.451 56.100 0.076 0.000 0.893 142 R CB 1.295 31.642 30.300 0.078 0.000 1.244 142 R HN 0.279 nan 8.270 nan 0.000 0.464 143 P HA 0.069 nan 4.420 nan 0.000 0.265 143 P C -0.691 176.446 177.300 -0.271 0.000 1.193 143 P CA 0.187 63.236 63.100 -0.085 0.000 0.765 143 P CB 0.880 32.551 31.700 -0.048 0.000 0.823 144 S N 1.959 117.501 115.700 -0.264 0.000 2.632 144 S HA 0.369 4.840 4.470 0.002 0.000 0.271 144 S C -0.328 173.938 174.600 -0.557 0.000 1.260 144 S CA -0.370 57.654 58.200 -0.292 0.000 1.010 144 S CB 0.134 63.258 63.200 -0.126 0.000 0.965 144 S HN 0.481 nan 8.310 nan 0.000 0.534 145 H N 0.578 119.572 119.070 -0.126 0.000 2.717 145 H HA 0.436 4.993 4.556 0.002 0.000 0.366 145 H C -2.391 172.707 175.328 -0.384 0.000 1.132 145 H CA -1.507 54.358 56.048 -0.304 0.000 1.180 145 H CB 1.108 30.711 29.762 -0.266 0.000 1.678 145 H HN 0.397 nan 8.280 nan 0.000 0.537 146 P HA 0.021 nan 4.420 nan 0.000 0.274 146 P C -0.556 176.546 177.300 -0.331 0.000 1.231 146 P CA -0.280 62.567 63.100 -0.422 0.000 0.790 146 P CB 1.250 32.597 31.700 -0.587 0.000 0.951 147 D N 1.972 122.246 120.400 -0.209 0.000 2.500 147 D HA 0.397 5.039 4.640 0.002 0.000 0.219 147 D C -0.144 176.069 176.300 -0.146 0.000 1.137 147 D CA -0.368 53.538 54.000 -0.156 0.000 0.946 147 D CB -0.776 39.962 40.800 -0.104 0.000 1.022 147 D HN 0.322 nan 8.370 nan 0.000 0.518 148 I N -1.010 119.462 120.570 -0.163 0.000 3.006 148 I HA 0.621 4.792 4.170 0.002 0.000 0.306 148 I C -2.726 173.340 176.117 -0.085 0.000 1.250 148 I CA -2.983 58.252 61.300 -0.108 0.000 0.996 148 I CB 1.980 39.921 38.000 -0.099 0.000 1.261 148 I HN -0.096 nan 8.210 nan 0.000 0.442 149 P HA 0.217 nan 4.420 nan 0.000 0.264 149 P C 0.719 178.023 177.300 0.007 0.000 1.193 149 P CA 1.119 64.204 63.100 -0.025 0.000 0.763 149 P CB 0.650 32.351 31.700 0.002 0.000 0.810 150 G N 1.871 110.641 108.800 -0.050 0.000 2.176 150 G HA2 -0.308 3.653 3.960 0.002 0.000 0.253 150 G HA3 -0.308 3.653 3.960 0.002 0.000 0.253 150 G C 0.983 175.872 174.900 -0.018 0.000 0.979 150 G CA 0.118 45.196 45.100 -0.037 0.000 0.641 150 G HN 0.520 nan 8.290 nan 0.000 0.530 151 V N 1.894 121.786 119.914 -0.037 0.000 2.380 151 V HA -0.203 3.918 4.120 0.002 0.000 0.251 151 V C 2.846 178.982 176.094 0.070 0.000 1.063 151 V CA 3.164 65.474 62.300 0.017 0.000 1.055 151 V CB -0.104 31.556 31.823 -0.272 0.000 0.657 151 V HN 0.745 nan 8.190 nan 0.000 0.455 152 E N -0.827 119.273 120.200 -0.167 0.000 2.333 152 E HA -0.266 4.085 4.350 0.002 0.000 0.198 152 E C 1.841 178.389 176.600 -0.086 0.000 1.007 152 E CA 1.686 57.974 56.400 -0.186 0.000 0.845 152 E CB -0.793 28.728 29.700 -0.299 0.000 0.766 152 E HN 0.766 nan 8.360 nan 0.000 0.507 153 Y N 1.676 122.040 120.300 0.107 0.000 2.516 153 Y HA 0.256 4.807 4.550 0.002 0.000 0.291 153 Y C 1.807 177.746 175.900 0.065 0.000 1.131 153 Y CA 0.344 58.484 58.100 0.066 0.000 1.281 153 Y CB -0.489 37.994 38.460 0.039 0.000 1.013 153 Y HN 0.029 nan 8.280 nan 0.000 0.554 154 G N 0.731 109.706 108.800 0.291 0.000 2.448 154 G HA2 0.524 4.485 3.960 0.002 0.000 0.285 154 G HA3 0.524 4.485 3.960 0.002 0.000 0.285 154 G C -0.055 174.954 174.900 0.181 0.000 1.176 154 G CA -0.576 44.572 45.100 0.081 0.000 0.852 154 G HN 0.215 nan 8.290 nan 0.000 0.530 155 I N -1.339 119.279 120.570 0.080 0.000 3.204 155 I HA 0.817 4.988 4.170 0.002 0.000 0.313 155 I C -0.411 175.858 176.117 0.253 0.000 1.082 155 I CA -1.227 60.174 61.300 0.169 0.000 1.033 155 I CB 2.227 40.296 38.000 0.115 0.000 1.304 155 I HN 0.511 nan 8.210 nan 0.000 0.536 156 D N -0.270 120.306 120.400 0.292 0.000 2.712 156 D HA 0.290 4.931 4.640 0.002 0.000 0.252 156 D C 0.771 177.188 176.300 0.195 0.000 1.123 156 D CA -0.135 54.035 54.000 0.283 0.000 1.109 156 D CB 0.723 41.741 40.800 0.363 0.000 1.313 156 D HN 0.567 nan 8.370 nan 0.000 0.629 157 S N -1.037 114.760 115.700 0.162 0.000 2.423 157 S HA -0.163 4.308 4.470 0.002 0.000 0.231 157 S C 1.021 175.781 174.600 0.268 0.000 1.014 157 S CA 0.987 59.278 58.200 0.151 0.000 0.965 157 S CB -0.554 62.733 63.200 0.143 0.000 0.785 157 S HN 0.421 nan 8.310 nan 0.000 0.495 158 D N 2.315 122.891 120.400 0.294 0.000 2.144 158 D HA 0.007 4.648 4.640 0.002 0.000 0.199 158 D C 2.148 178.613 176.300 0.274 0.000 0.984 158 D CA 1.412 55.612 54.000 0.334 0.000 0.834 158 D CB -1.012 39.938 40.800 0.249 0.000 0.955 158 D HN 0.565 nan 8.370 nan 0.000 0.465 159 G N 0.001 108.929 108.800 0.213 0.000 2.422 159 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 159 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 159 G C 1.445 176.420 174.900 0.125 0.000 1.140 159 G CA 0.213 45.410 45.100 0.161 0.000 0.775 159 G HN 0.251 nan 8.290 nan 0.000 0.545 160 F N 1.187 121.119 119.950 -0.029 0.000 2.126 160 F HA 0.003 4.531 4.527 0.002 0.000 0.299 160 F C 1.915 177.633 175.800 -0.137 0.000 1.096 160 F CA 0.999 58.913 58.000 -0.144 0.000 1.255 160 F CB -0.237 38.556 39.000 -0.346 0.000 0.997 160 F HN 0.106 nan 8.300 nan 0.000 0.479 161 F N 0.223 120.159 119.950 -0.023 0.000 2.699 161 F HA 0.161 4.689 4.527 0.002 0.000 0.298 161 F C 2.263 178.020 175.800 -0.072 0.000 1.154 161 F CA 0.661 58.588 58.000 -0.120 0.000 1.457 161 F CB -1.079 37.954 39.000 0.055 0.000 1.106 161 F HN 0.096 nan 8.300 nan 0.000 0.585 162 A N -0.429 122.454 122.820 0.106 0.000 2.308 162 A HA 0.261 4.582 4.320 0.002 0.000 0.217 162 A C 0.896 178.528 177.584 0.080 0.000 1.216 162 A CA -0.244 51.851 52.037 0.097 0.000 0.864 162 A CB -0.552 18.511 19.000 0.105 0.000 0.902 162 A HN 0.153 nan 8.150 nan 0.000 0.499 163 L N 1.144 122.397 121.223 0.050 0.000 2.540 163 L HA 0.048 4.389 4.340 0.002 0.000 0.276 163 L C -0.876 176.114 176.870 0.200 0.000 1.212 163 L CA -0.952 53.931 54.840 0.072 0.000 0.893 163 L CB 0.684 42.740 42.059 -0.005 0.000 1.138 163 L HN 0.224 nan 8.230 nan 0.000 0.491 164 P HA 0.066 nan 4.420 nan 0.000 0.231 164 P C -0.089 177.186 177.300 -0.041 0.000 1.168 164 P CA 0.592 63.749 63.100 0.094 0.000 0.779 164 P CB 0.619 32.331 31.700 0.022 0.000 0.844 165 A N -0.680 121.890 122.820 -0.418 0.000 2.610 165 A HA 0.504 4.825 4.320 0.002 0.000 0.291 165 A C -1.587 175.275 177.584 -1.204 0.000 1.086 165 A CA -0.701 50.782 52.037 -0.924 0.000 0.677 165 A CB 0.480 19.226 19.000 -0.423 0.000 1.278 165 A HN 0.015 nan 8.150 nan 0.000 0.414 166 L N 2.209 122.638 121.223 -1.323 0.000 2.315 166 L HA 0.374 4.715 4.340 0.002 0.000 0.283 166 L C -2.027 174.611 176.870 -0.387 0.000 1.089 166 L CA -1.516 52.812 54.840 -0.853 0.000 0.833 166 L CB 0.966 42.679 42.059 -0.576 0.000 1.170 166 L HN 0.516 nan 8.230 nan 0.000 0.442 167 P HA 0.079 nan 4.420 nan 0.000 0.270 167 P C 0.225 177.470 177.300 -0.093 0.000 1.223 167 P CA -0.346 62.670 63.100 -0.139 0.000 0.785 167 P CB 0.694 32.340 31.700 -0.091 0.000 0.923 168 E N 0.901 121.061 120.200 -0.068 0.000 2.158 168 E HA -0.036 4.315 4.350 0.002 0.000 0.191 168 E C 0.236 176.825 176.600 -0.018 0.000 0.982 168 E CA 1.120 57.495 56.400 -0.042 0.000 0.823 168 E CB 0.103 29.781 29.700 -0.036 0.000 0.766 168 E HN 0.459 nan 8.360 nan 0.000 0.468 169 R N 0.010 120.508 120.500 -0.004 0.000 2.532 169 R HA 0.546 4.887 4.340 0.002 0.000 0.297 169 R C -1.095 175.232 176.300 0.046 0.000 0.984 169 R CA -0.428 55.697 56.100 0.042 0.000 0.884 169 R CB 2.612 32.951 30.300 0.066 0.000 1.182 169 R HN -0.199 nan 8.270 nan 0.000 0.442 170 V N 1.608 121.571 119.914 0.082 0.000 2.709 170 V HA 0.719 4.841 4.120 0.002 0.000 0.308 170 V C -0.668 175.513 176.094 0.145 0.000 1.062 170 V CA -0.874 61.464 62.300 0.063 0.000 0.901 170 V CB 2.006 33.844 31.823 0.025 0.000 1.003 170 V HN 0.910 nan 8.190 nan 0.000 0.425 171 A N 4.088 126.965 122.820 0.096 0.000 2.318 171 A HA 0.874 5.195 4.320 0.002 0.000 0.324 171 A C -0.909 176.705 177.584 0.050 0.000 1.170 171 A CA -0.544 51.596 52.037 0.171 0.000 0.810 171 A CB 1.519 20.581 19.000 0.103 0.000 1.198 171 A HN 0.686 nan 8.150 nan 0.000 0.484 172 V N 3.199 123.178 119.914 0.109 0.000 2.417 172 V HA 0.407 4.528 4.120 0.002 0.000 0.291 172 V C -0.330 175.833 176.094 0.114 0.000 1.024 172 V CA -0.493 61.822 62.300 0.024 0.000 0.861 172 V CB 1.558 33.373 31.823 -0.014 0.000 0.985 172 V HN 0.633 nan 8.190 nan 0.000 0.436 173 V N 3.768 123.709 119.914 0.045 0.000 2.370 173 V HA 0.926 5.047 4.120 0.002 0.000 0.283 173 V C 0.485 176.674 176.094 0.159 0.000 1.023 173 V CA 0.195 62.580 62.300 0.142 0.000 0.857 173 V CB 0.999 32.877 31.823 0.091 0.000 0.985 173 V HN 1.263 nan 8.190 nan 0.000 0.443 174 G N 4.004 112.891 108.800 0.146 0.000 3.400 174 G HA2 0.376 4.337 3.960 0.002 0.000 0.679 174 G HA3 0.376 4.337 3.960 0.002 0.000 0.679 174 G C -0.394 174.553 174.900 0.078 0.000 1.239 174 G CA -0.282 44.882 45.100 0.106 0.000 1.049 174 G HN 1.433 nan 8.290 nan 0.000 0.539 175 A N 1.726 124.595 122.820 0.082 0.000 3.154 175 A HA 0.813 5.135 4.320 0.002 0.000 0.310 175 A C 1.210 178.833 177.584 0.065 0.000 1.093 175 A CA 0.910 52.981 52.037 0.057 0.000 1.006 175 A CB -0.092 18.941 19.000 0.054 0.000 1.084 175 A HN 2.039 nan 8.150 nan 0.000 0.549 176 G N -1.005 107.838 108.800 0.071 0.000 2.535 176 G HA2 0.313 4.274 3.960 0.002 0.000 0.282 176 G HA3 0.313 4.274 3.960 0.002 0.000 0.282 176 G C 0.685 175.617 174.900 0.052 0.000 1.350 176 G CA 0.144 45.306 45.100 0.104 0.000 1.039 176 G HN 0.777 nan 8.290 nan 0.000 0.509 177 Y N -1.181 119.140 120.300 0.036 0.000 2.293 177 Y HA 0.063 4.614 4.550 0.002 0.000 0.291 177 Y C 2.238 178.160 175.900 0.036 0.000 1.137 177 Y CA 1.161 59.258 58.100 -0.005 0.000 1.202 177 Y CB -0.261 38.233 38.460 0.058 0.000 0.990 177 Y HN 0.201 nan 8.280 nan 0.000 0.537 178 I N 0.966 121.107 120.570 -0.716 0.000 2.286 178 I HA -0.127 4.045 4.170 0.002 0.000 0.245 178 I C 2.713 178.700 176.117 -0.218 0.000 1.104 178 I CA 1.343 62.318 61.300 -0.542 0.000 1.397 178 I CB -0.749 36.974 38.000 -0.462 0.000 1.072 178 I HN 0.466 nan 8.210 nan 0.000 0.417 179 G N 0.251 108.969 108.800 -0.137 0.000 2.408 179 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 179 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 179 G C 1.709 176.573 174.900 -0.059 0.000 1.150 179 G CA 0.610 45.665 45.100 -0.075 0.000 0.776 179 G HN 0.212 nan 8.290 nan 0.000 0.542 180 V N 0.782 120.673 119.914 -0.039 0.000 2.343 180 V HA -0.182 3.939 4.120 0.002 0.000 0.247 180 V C 2.717 178.822 176.094 0.019 0.000 1.051 180 V CA 2.233 64.524 62.300 -0.014 0.000 1.036 180 V CB -0.448 31.363 31.823 -0.020 0.000 0.654 180 V HN 0.479 nan 8.190 nan 0.000 0.451 181 E N -0.031 120.189 120.200 0.033 0.000 2.051 181 E HA -0.189 4.162 4.350 0.002 0.000 0.192 181 E C 2.262 178.892 176.600 0.050 0.000 0.991 181 E CA 1.323 57.785 56.400 0.104 0.000 0.799 181 E CB -0.216 29.560 29.700 0.127 0.000 0.748 181 E HN 0.490 nan 8.360 nan 0.000 0.449 182 L N 0.434 121.604 121.223 -0.089 0.000 2.046 182 L HA -0.105 4.236 4.340 0.002 0.000 0.208 182 L C 2.621 179.385 176.870 -0.177 0.000 1.077 182 L CA 1.174 55.863 54.840 -0.251 0.000 0.747 182 L CB -0.797 41.012 42.059 -0.416 0.000 0.896 182 L HN 0.251 nan 8.230 nan 0.000 0.432 183 G N -0.124 108.610 108.800 -0.110 0.000 2.446 183 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 183 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 183 G C 1.576 176.416 174.900 -0.100 0.000 1.168 183 G CA 0.784 45.830 45.100 -0.090 0.000 0.771 183 G HN 0.487 nan 8.290 nan 0.000 0.551 184 G N 0.042 108.801 108.800 -0.069 0.000 2.408 184 G HA2 -0.063 3.899 3.960 0.002 0.000 0.217 184 G HA3 -0.063 3.899 3.960 0.002 0.000 0.217 184 G C 1.741 176.451 174.900 -0.318 0.000 1.150 184 G CA 1.066 46.047 45.100 -0.200 0.000 0.776 184 G HN 0.326 nan 8.290 nan 0.000 0.542 185 V N 0.925 120.843 119.914 0.007 0.000 2.307 185 V HA -0.078 4.043 4.120 0.002 0.000 0.245 185 V C 2.752 178.877 176.094 0.052 0.000 1.045 185 V CA 1.375 63.747 62.300 0.120 0.000 1.024 185 V CB -0.276 31.679 31.823 0.220 0.000 0.651 185 V HN 0.372 nan 8.190 nan 0.000 0.449 186 I N 0.446 121.022 120.570 0.009 0.000 2.315 186 I HA -0.222 3.950 4.170 0.002 0.000 0.248 186 I C 2.362 178.467 176.117 -0.020 0.000 1.117 186 I CA 1.852 63.181 61.300 0.048 0.000 1.404 186 I CB -0.435 37.571 38.000 0.009 0.000 1.071 186 I HN 0.403 nan 8.210 nan 0.000 0.419 187 N N 1.126 119.768 118.700 -0.096 0.000 2.120 187 N HA -0.141 4.600 4.740 0.002 0.000 0.188 187 N C 1.918 177.342 175.510 -0.144 0.000 1.024 187 N CA 1.648 54.619 53.050 -0.131 0.000 0.852 187 N CB -0.294 38.090 38.487 -0.171 0.000 1.003 187 N HN 0.265 nan 8.380 nan 0.000 0.424 188 G N 0.013 108.700 108.800 -0.188 0.000 2.448 188 G HA2 -0.134 3.827 3.960 0.002 0.000 0.219 188 G HA3 -0.134 3.827 3.960 0.002 0.000 0.219 188 G C 1.313 176.163 174.900 -0.084 0.000 1.127 188 G CA 0.442 45.456 45.100 -0.143 0.000 0.766 188 G HN 0.337 nan 8.290 nan 0.000 0.552 189 L N -0.111 121.091 121.223 -0.035 0.000 2.554 189 L HA 0.266 4.608 4.340 0.002 0.000 0.226 189 L C 2.010 178.849 176.870 -0.052 0.000 1.137 189 L CA 0.598 55.425 54.840 -0.022 0.000 0.863 189 L CB 0.235 42.395 42.059 0.168 0.000 0.985 189 L HN 0.402 nan 8.230 nan 0.000 0.451 190 G N -0.711 108.042 108.800 -0.078 0.000 2.192 190 G HA2 -0.161 3.800 3.960 0.002 0.000 0.193 190 G HA3 -0.161 3.800 3.960 0.002 0.000 0.193 190 G C 0.281 175.141 174.900 -0.067 0.000 0.999 190 G CA -0.178 44.857 45.100 -0.109 0.000 0.659 190 G HN 0.394 nan 8.290 nan 0.000 0.503 191 A N 0.191 122.987 122.820 -0.040 0.000 2.322 191 A HA 0.719 5.040 4.320 0.002 0.000 0.269 191 A C 0.430 177.978 177.584 -0.059 0.000 1.094 191 A CA -0.062 51.952 52.037 -0.038 0.000 0.807 191 A CB 0.393 19.382 19.000 -0.019 0.000 1.047 191 A HN 0.368 nan 8.150 nan 0.000 0.487 192 K N 1.585 121.954 120.400 -0.051 0.000 2.363 192 K HA 0.342 4.663 4.320 0.002 0.000 0.289 192 K C -0.610 175.922 176.600 -0.114 0.000 1.063 192 K CA 0.565 56.802 56.287 -0.083 0.000 0.967 192 K CB 0.416 32.899 32.500 -0.029 0.000 0.987 192 K HN 0.607 nan 8.250 nan 0.000 0.473 193 T N 2.959 117.386 114.554 -0.212 0.000 2.841 193 T HA 0.310 4.661 4.350 0.002 0.000 0.283 193 T C -0.692 173.796 174.700 -0.354 0.000 1.000 193 T CA -0.895 61.098 62.100 -0.178 0.000 0.977 193 T CB 0.791 69.590 68.868 -0.116 0.000 0.979 193 T HN 0.443 nan 8.240 nan 0.000 0.446 194 H N 1.913 120.989 119.070 0.010 0.000 2.495 194 H HA 0.547 5.105 4.556 0.002 0.000 0.348 194 H C -1.082 174.221 175.328 -0.040 0.000 1.113 194 H CA -0.800 55.242 56.048 -0.010 0.000 1.195 194 H CB 2.452 32.251 29.762 0.063 0.000 1.521 194 H HN 0.294 nan 8.280 nan 0.000 0.509 195 L N 3.753 124.948 121.223 -0.047 0.000 2.349 195 L HA 0.398 4.739 4.340 0.002 0.000 0.278 195 L C -1.633 175.171 176.870 -0.110 0.000 0.996 195 L CA -0.413 54.417 54.840 -0.017 0.000 0.825 195 L CB 0.526 42.560 42.059 -0.042 0.000 1.243 195 L HN 0.321 nan 8.230 nan 0.000 0.412 196 F N 3.372 123.389 119.950 0.111 0.000 2.427 196 F HA 0.596 5.124 4.527 0.003 0.000 0.346 196 F C 0.166 176.004 175.800 0.063 0.000 1.120 196 F CA -0.511 57.550 58.000 0.101 0.000 1.033 196 F CB 1.665 40.687 39.000 0.035 0.000 1.126 196 F HN 0.451 nan 8.300 nan 0.000 0.462 197 E N 3.211 123.527 120.200 0.193 0.000 2.210 197 E HA 0.262 4.613 4.350 0.002 0.000 0.266 197 E C 0.350 176.990 176.600 0.067 0.000 0.883 197 E CA -0.550 55.919 56.400 0.116 0.000 0.761 197 E CB 1.423 31.185 29.700 0.103 0.000 1.156 197 E HN 0.591 nan 8.360 nan 0.000 0.412 198 M N 3.537 123.091 119.600 -0.076 0.000 2.319 198 M HA 0.097 4.578 4.480 0.002 0.000 0.265 198 M C -0.533 175.603 176.300 -0.274 0.000 1.068 198 M CA 0.942 56.093 55.300 -0.247 0.000 1.118 198 M CB -0.174 32.146 32.600 -0.467 0.000 1.395 198 M HN 0.470 nan 8.290 nan 0.000 0.435 199 F N 0.309 120.305 119.950 0.078 0.000 2.456 199 F HA 0.242 4.770 4.527 0.002 0.000 0.364 199 F C 1.844 177.678 175.800 0.056 0.000 1.092 199 F CA -0.810 57.227 58.000 0.062 0.000 1.125 199 F CB -0.252 38.783 39.000 0.059 0.000 1.543 199 F HN -0.009 nan 8.300 nan 0.000 0.504 200 D N -0.101 120.469 120.400 0.284 0.000 2.234 200 D HA 0.186 4.827 4.640 0.002 0.000 0.205 200 D C 0.188 176.558 176.300 0.116 0.000 0.962 200 D CA 0.984 55.075 54.000 0.151 0.000 0.855 200 D CB 0.229 41.091 40.800 0.104 0.000 0.951 200 D HN 0.309 nan 8.370 nan 0.000 0.500 201 A N 0.961 123.861 122.820 0.134 0.000 2.572 201 A HA 0.544 4.865 4.320 0.002 0.000 0.295 201 A C -2.717 174.929 177.584 0.103 0.000 1.072 201 A CA -1.275 50.813 52.037 0.085 0.000 0.691 201 A CB 1.962 20.996 19.000 0.056 0.000 1.291 201 A HN -0.232 nan 8.150 nan 0.000 0.404 202 P HA 0.359 nan 4.420 nan 0.000 0.274 202 P C 0.030 177.348 177.300 0.029 0.000 1.237 202 P CA 0.126 63.256 63.100 0.050 0.000 0.793 202 P CB 0.433 32.137 31.700 0.006 0.000 0.977 203 L N -0.933 120.299 121.223 0.015 0.000 3.795 203 L HA -0.175 4.166 4.340 0.002 0.000 0.489 203 L C -0.911 176.041 176.870 0.137 0.000 1.259 203 L CA -0.369 54.458 54.840 -0.022 0.000 0.765 203 L CB -1.514 40.305 42.059 -0.401 0.000 1.519 203 L HN 0.430 nan 8.230 nan 0.000 0.842 204 P HA -0.144 nan 4.420 nan 0.000 0.223 204 P C 1.388 178.746 177.300 0.097 0.000 1.151 204 P CA 1.641 64.791 63.100 0.083 0.000 0.787 204 P CB 0.198 31.895 31.700 -0.005 0.000 0.788 205 S N -2.083 113.733 115.700 0.194 0.000 2.527 205 S HA 0.025 4.496 4.470 0.002 0.000 0.222 205 S C 0.759 175.435 174.600 0.126 0.000 0.985 205 S CA -0.180 58.103 58.200 0.138 0.000 0.921 205 S CB -0.962 62.318 63.200 0.133 0.000 0.772 205 S HN -0.120 nan 8.310 nan 0.000 0.529 206 F N 2.961 122.910 119.950 -0.002 0.000 2.399 206 F HA 0.339 4.867 4.527 0.001 0.000 0.313 206 F C 1.061 176.823 175.800 -0.063 0.000 1.202 206 F CA -1.684 56.308 58.000 -0.014 0.000 1.192 206 F CB 0.143 39.150 39.000 0.011 0.000 1.256 206 F HN 0.063 nan 8.300 nan 0.000 0.558 207 D N 1.713 122.122 120.400 0.015 0.000 2.488 207 D HA -0.010 4.631 4.640 0.002 0.000 0.238 207 D C -1.817 174.477 176.300 -0.009 0.000 1.138 207 D CA -0.945 52.986 54.000 -0.116 0.000 0.873 207 D CB 1.428 41.998 40.800 -0.384 0.000 1.183 207 D HN 0.135 nan 8.370 nan 0.000 0.458 208 P HA -0.139 nan 4.420 nan 0.000 0.219 208 P C 1.547 178.854 177.300 0.011 0.000 1.146 208 P CA 0.918 64.021 63.100 0.006 0.000 0.808 208 P CB 0.001 31.699 31.700 -0.004 0.000 0.779 209 M N -1.283 118.319 119.600 0.005 0.000 2.159 209 M HA -0.154 4.327 4.480 0.002 0.000 0.263 209 M C 1.731 178.049 176.300 0.029 0.000 1.063 209 M CA 1.896 57.207 55.300 0.018 0.000 1.110 209 M CB -0.451 32.165 32.600 0.026 0.000 1.374 209 M HN -0.119 nan 8.290 nan 0.000 0.411 210 I N -0.501 120.098 120.570 0.048 0.000 2.193 210 I HA -0.240 3.931 4.170 0.002 0.000 0.240 210 I C 2.331 178.459 176.117 0.019 0.000 1.084 210 I CA 1.145 62.478 61.300 0.055 0.000 1.365 210 I CB -0.416 37.663 38.000 0.132 0.000 1.064 210 I HN 0.273 nan 8.210 nan 0.000 0.410 211 S N 0.459 116.174 115.700 0.025 0.000 2.370 211 S HA -0.235 4.236 4.470 0.002 0.000 0.226 211 S C 1.849 176.452 174.600 0.005 0.000 1.033 211 S CA 1.531 59.736 58.200 0.008 0.000 1.011 211 S CB -0.368 62.848 63.200 0.027 0.000 0.852 211 S HN 0.455 nan 8.310 nan 0.000 0.457 212 E N 0.524 120.730 120.200 0.010 0.000 2.072 212 E HA -0.094 4.257 4.350 0.002 0.000 0.191 212 E C 2.187 178.787 176.600 0.001 0.000 0.985 212 E CA 1.523 57.926 56.400 0.006 0.000 0.801 212 E CB -0.265 29.439 29.700 0.007 0.000 0.750 212 E HN 0.415 nan 8.360 nan 0.000 0.452 213 T N 1.350 115.905 114.554 0.001 0.000 2.821 213 T HA -0.109 4.242 4.350 0.002 0.000 0.267 213 T C 1.770 176.467 174.700 -0.005 0.000 1.046 213 T CA 0.518 62.616 62.100 -0.003 0.000 1.139 213 T CB -0.150 68.714 68.868 -0.007 0.000 0.871 213 T HN -0.005 nan 8.240 nan 0.000 0.454 214 L N 1.421 122.639 121.223 -0.010 0.000 2.017 214 L HA -0.049 4.292 4.340 0.002 0.000 0.208 214 L C 2.484 179.345 176.870 -0.015 0.000 1.073 214 L CA 1.429 56.261 54.840 -0.014 0.000 0.745 214 L CB -0.795 41.246 42.059 -0.030 0.000 0.894 214 L HN 0.080 nan 8.230 nan 0.000 0.432 215 V N -0.392 119.513 119.914 -0.015 0.000 2.287 215 V HA -0.345 3.776 4.120 0.002 0.000 0.248 215 V C 2.565 178.648 176.094 -0.019 0.000 1.053 215 V CA 2.119 64.407 62.300 -0.020 0.000 1.027 215 V CB -0.690 31.125 31.823 -0.013 0.000 0.646 215 V HN 0.589 nan 8.190 nan 0.000 0.447 216 E N -0.162 120.032 120.200 -0.009 0.000 2.077 216 E HA -0.185 4.167 4.350 0.002 0.000 0.193 216 E C 2.210 178.811 176.600 0.003 0.000 0.989 216 E CA 1.561 57.959 56.400 -0.003 0.000 0.800 216 E CB 0.019 29.720 29.700 0.002 0.000 0.746 216 E HN 0.436 nan 8.360 nan 0.000 0.452 217 V N 1.004 120.923 119.914 0.008 0.000 2.307 217 V HA -0.274 3.847 4.120 0.002 0.000 0.245 217 V C 2.442 178.539 176.094 0.006 0.000 1.045 217 V CA 1.865 64.178 62.300 0.023 0.000 1.024 217 V CB -0.385 31.458 31.823 0.034 0.000 0.651 217 V HN 0.373 nan 8.190 nan 0.000 0.449 218 M N -0.002 119.588 119.600 -0.016 0.000 2.159 218 M HA -0.170 4.312 4.480 0.002 0.000 0.263 218 M C 2.063 178.329 176.300 -0.057 0.000 1.063 218 M CA 1.575 56.848 55.300 -0.045 0.000 1.110 218 M CB -0.639 31.924 32.600 -0.063 0.000 1.374 218 M HN 0.358 nan 8.290 nan 0.000 0.411 219 N N 0.782 119.454 118.700 -0.047 0.000 2.166 219 N HA -0.090 4.651 4.740 0.002 0.000 0.186 219 N C 1.640 177.132 175.510 -0.031 0.000 1.019 219 N CA 1.754 54.775 53.050 -0.048 0.000 0.856 219 N CB -0.305 38.161 38.487 -0.035 0.000 0.993 219 N HN 0.367 nan 8.380 nan 0.000 0.426 220 A N 0.288 123.103 122.820 -0.009 0.000 1.935 220 A HA 0.064 4.385 4.320 0.002 0.000 0.214 220 A C 1.700 179.291 177.584 0.011 0.000 1.178 220 A CA 0.935 52.979 52.037 0.011 0.000 0.640 220 A CB 0.020 19.043 19.000 0.038 0.000 0.825 220 A HN 0.257 nan 8.150 nan 0.000 0.447 221 E N -1.606 118.594 120.200 -0.001 0.000 2.539 221 E HA 0.393 4.744 4.350 0.002 0.000 0.215 221 E C 0.551 177.117 176.600 -0.057 0.000 0.965 221 E CA 0.176 56.566 56.400 -0.016 0.000 1.019 221 E CB 0.729 30.434 29.700 0.009 0.000 1.059 221 E HN 0.673 nan 8.360 nan 0.000 0.496 222 G N 2.865 111.621 108.800 -0.073 0.000 2.730 222 G HA2 -0.164 3.797 3.960 0.002 0.000 0.686 222 G HA3 -0.164 3.797 3.960 0.002 0.000 0.686 222 G C -2.843 171.990 174.900 -0.112 0.000 1.343 222 G CA -0.834 44.199 45.100 -0.111 0.000 0.826 222 G HN -0.081 nan 8.290 nan 0.000 0.582 223 P HA 0.177 nan 4.420 nan 0.000 0.272 223 P C -0.290 176.900 177.300 -0.185 0.000 1.240 223 P CA -0.193 62.812 63.100 -0.160 0.000 0.791 223 P CB 0.683 32.301 31.700 -0.138 0.000 0.978 224 Q N 0.860 120.510 119.800 -0.249 0.000 2.281 224 Q HA 0.181 4.522 4.340 0.002 0.000 0.267 224 Q C -0.666 175.098 176.000 -0.393 0.000 1.053 224 Q CA -0.476 55.146 55.803 -0.301 0.000 0.905 224 Q CB 0.066 28.625 28.738 -0.299 0.000 1.195 224 Q HN 0.298 nan 8.270 nan 0.000 0.398 225 L N 5.669 126.656 121.223 -0.393 0.000 2.326 225 L HA 0.269 4.610 4.340 0.002 0.000 0.278 225 L C -1.108 175.423 176.870 -0.566 0.000 1.092 225 L CA 0.087 54.711 54.840 -0.359 0.000 0.810 225 L CB 0.920 42.867 42.059 -0.187 0.000 1.153 225 L HN 0.624 nan 8.230 nan 0.000 0.439 226 H N 3.489 122.400 119.070 -0.264 0.000 2.906 226 H HA 0.363 4.921 4.556 0.002 0.000 0.324 226 H C -0.465 174.831 175.328 -0.053 0.000 0.973 226 H CA -0.471 55.461 56.048 -0.193 0.000 1.321 226 H CB 1.247 30.774 29.762 -0.392 0.000 1.535 226 H HN 0.702 nan 8.280 nan 0.000 0.518 227 T N -0.391 114.215 114.554 0.087 0.000 2.923 227 T HA 0.150 4.502 4.350 0.002 0.000 0.281 227 T C 0.763 175.534 174.700 0.119 0.000 0.995 227 T CA -0.912 61.247 62.100 0.098 0.000 0.985 227 T CB 0.998 69.909 68.868 0.072 0.000 1.114 227 T HN 0.626 nan 8.240 nan 0.000 0.548 228 N N -0.484 118.280 118.700 0.107 0.000 2.708 228 N HA -0.163 4.578 4.740 0.002 0.000 0.249 228 N C -0.155 175.408 175.510 0.088 0.000 1.097 228 N CA 0.861 53.964 53.050 0.089 0.000 0.710 228 N CB -1.519 37.021 38.487 0.088 0.000 1.032 228 N HN 1.072 nan 8.380 nan 0.000 0.551 229 A N 0.776 123.666 122.820 0.117 0.000 2.391 229 A HA 0.548 4.869 4.320 0.002 0.000 0.316 229 A C 0.586 178.210 177.584 0.067 0.000 1.381 229 A CA -0.337 51.792 52.037 0.154 0.000 0.998 229 A CB 0.146 19.359 19.000 0.355 0.000 1.147 229 A HN 0.312 nan 8.150 nan 0.000 0.545 230 I N 4.601 125.187 120.570 0.027 0.000 2.307 230 I HA 0.237 4.408 4.170 0.002 0.000 0.289 230 I C -2.301 173.812 176.117 -0.007 0.000 1.021 230 I CA -2.209 59.088 61.300 -0.005 0.000 1.224 230 I CB 1.852 39.845 38.000 -0.013 0.000 1.376 230 I HN 0.379 nan 8.210 nan 0.000 0.470 231 P HA 0.030 nan 4.420 nan 0.000 0.264 231 P C 0.103 177.401 177.300 -0.003 0.000 1.193 231 P CA 0.018 63.122 63.100 0.006 0.000 0.763 231 P CB 0.992 32.757 31.700 0.108 0.000 0.810 232 K N 2.639 123.034 120.400 -0.008 0.000 2.286 232 K HA 0.404 4.726 4.320 0.002 0.000 0.203 232 K C 0.156 176.758 176.600 0.003 0.000 1.078 232 K CA 0.412 56.694 56.287 -0.008 0.000 0.957 232 K CB 0.477 32.970 32.500 -0.012 0.000 1.018 232 K HN 0.521 nan 8.250 nan 0.000 0.484 233 A N 0.206 123.038 122.820 0.020 0.000 2.601 233 A HA 0.533 4.854 4.320 0.002 0.000 0.291 233 A C -1.759 175.869 177.584 0.075 0.000 1.075 233 A CA -0.699 51.365 52.037 0.045 0.000 0.671 233 A CB 1.813 20.830 19.000 0.029 0.000 1.277 233 A HN -0.072 nan 8.150 nan 0.000 0.417 234 V N 0.737 120.730 119.914 0.132 0.000 2.487 234 V HA 0.563 4.684 4.120 0.002 0.000 0.298 234 V C -0.570 175.633 176.094 0.182 0.000 1.028 234 V CA -0.601 61.794 62.300 0.158 0.000 0.860 234 V CB 1.496 33.492 31.823 0.288 0.000 0.991 234 V HN 0.732 nan 8.190 nan 0.000 0.427 235 V N 4.765 124.717 119.914 0.063 0.000 2.398 235 V HA 0.418 4.539 4.120 0.002 0.000 0.286 235 V C 0.138 176.153 176.094 -0.131 0.000 1.026 235 V CA -0.769 61.539 62.300 0.014 0.000 0.868 235 V CB 1.742 33.556 31.823 -0.013 0.000 0.982 235 V HN 0.844 nan 8.190 nan 0.000 0.443 236 K N 4.313 124.526 120.400 -0.311 0.000 2.201 236 K HA 0.394 4.715 4.320 0.002 0.000 0.278 236 K C -0.047 176.414 176.600 -0.231 0.000 1.027 236 K CA -0.329 55.684 56.287 -0.456 0.000 0.909 236 K CB 0.702 32.666 32.500 -0.894 0.000 1.062 236 K HN 0.775 nan 8.250 nan 0.000 0.465 237 N N 0.567 119.160 118.700 -0.179 0.000 2.463 237 N HA 0.041 4.782 4.740 0.002 0.000 0.270 237 N C 1.143 176.593 175.510 -0.101 0.000 1.205 237 N CA -0.306 52.676 53.050 -0.113 0.000 0.974 237 N CB 1.142 39.573 38.487 -0.093 0.000 1.197 237 N HN 0.643 nan 8.380 nan 0.000 0.504 238 T N -1.765 112.748 114.554 -0.070 0.000 2.635 238 T HA -0.261 4.090 4.350 0.002 0.000 0.267 238 T C 1.178 175.845 174.700 -0.056 0.000 1.040 238 T CA 1.709 63.776 62.100 -0.055 0.000 1.156 238 T CB -0.531 68.313 68.868 -0.040 0.000 0.863 238 T HN 0.719 nan 8.240 nan 0.000 0.430 239 D N 1.666 122.034 120.400 -0.055 0.000 2.392 239 D HA 0.158 4.799 4.640 0.002 0.000 0.228 239 D C 1.669 177.931 176.300 -0.063 0.000 1.003 239 D CA 0.826 54.795 54.000 -0.051 0.000 0.917 239 D CB -0.991 39.782 40.800 -0.045 0.000 0.890 239 D HN 0.798 nan 8.370 nan 0.000 0.532 240 G N -0.072 108.677 108.800 -0.084 0.000 2.175 240 G HA2 -0.295 3.667 3.960 0.002 0.000 0.244 240 G HA3 -0.295 3.667 3.960 0.002 0.000 0.244 240 G C 0.474 175.305 174.900 -0.115 0.000 0.982 240 G CA 0.477 45.516 45.100 -0.102 0.000 0.641 240 G HN 0.810 nan 8.290 nan 0.000 0.527 241 S N -0.307 115.331 115.700 -0.103 0.000 2.634 241 S HA 0.775 5.246 4.470 0.002 0.000 0.261 241 S C 0.216 174.733 174.600 -0.137 0.000 1.271 241 S CA -0.397 57.742 58.200 -0.101 0.000 0.985 241 S CB 1.496 64.649 63.200 -0.077 0.000 0.968 241 S HN 0.798 nan 8.310 nan 0.000 0.568 242 L N 0.318 121.465 121.223 -0.126 0.000 2.362 242 L HA 0.536 4.877 4.340 0.002 0.000 0.271 242 L C -0.459 176.341 176.870 -0.118 0.000 1.002 242 L CA -0.653 54.103 54.840 -0.140 0.000 0.818 242 L CB 2.339 44.324 42.059 -0.123 0.000 1.298 242 L HN 0.662 nan 8.230 nan 0.000 0.420 243 T N 3.243 117.733 114.554 -0.107 0.000 2.786 243 T HA 0.418 4.769 4.350 0.002 0.000 0.283 243 T C -0.644 173.989 174.700 -0.111 0.000 0.992 243 T CA -0.353 61.683 62.100 -0.106 0.000 0.954 243 T CB 1.416 70.235 68.868 -0.082 0.000 0.934 243 T HN 0.243 nan 8.240 nan 0.000 0.440 244 L N 4.355 125.472 121.223 -0.177 0.000 2.290 244 L HA 0.453 4.794 4.340 0.002 0.000 0.284 244 L C -0.088 176.664 176.870 -0.196 0.000 1.078 244 L CA 0.114 54.821 54.840 -0.222 0.000 0.815 244 L CB 0.342 42.139 42.059 -0.437 0.000 1.162 244 L HN 0.570 nan 8.230 nan 0.000 0.435 245 E N 5.836 125.961 120.200 -0.124 0.000 2.166 245 E HA 0.467 4.818 4.350 0.002 0.000 0.275 245 E C -1.053 175.494 176.600 -0.088 0.000 0.941 245 E CA -0.633 55.714 56.400 -0.088 0.000 0.784 245 E CB 1.849 31.523 29.700 -0.043 0.000 1.115 245 E HN 0.567 nan 8.360 nan 0.000 0.399 246 L N 2.043 123.221 121.223 -0.075 0.000 2.358 246 L HA 0.247 4.588 4.340 0.002 0.000 0.268 246 L C 1.366 178.226 176.870 -0.016 0.000 1.032 246 L CA -0.668 54.143 54.840 -0.048 0.000 0.805 246 L CB 0.941 42.985 42.059 -0.024 0.000 1.253 246 L HN 0.515 nan 8.230 nan 0.000 0.452 247 E N 1.140 121.337 120.200 -0.005 0.000 2.085 247 E HA -0.229 4.122 4.350 0.002 0.000 0.194 247 E C 1.229 177.835 176.600 0.010 0.000 0.994 247 E CA 1.743 58.144 56.400 0.002 0.000 0.801 247 E CB -0.067 29.636 29.700 0.005 0.000 0.743 247 E HN 0.750 nan 8.360 nan 0.000 0.453 248 D N -2.149 118.262 120.400 0.020 0.000 2.363 248 D HA 0.069 4.710 4.640 0.002 0.000 0.226 248 D C 1.215 177.528 176.300 0.022 0.000 1.020 248 D CA 0.883 54.898 54.000 0.025 0.000 0.892 248 D CB 0.110 40.932 40.800 0.038 0.000 0.900 248 D HN 0.258 nan 8.370 nan 0.000 0.531 249 G N -0.367 108.442 108.800 0.014 0.000 2.218 249 G HA2 -0.275 3.686 3.960 0.002 0.000 0.216 249 G HA3 -0.275 3.686 3.960 0.002 0.000 0.216 249 G C 0.379 175.285 174.900 0.010 0.000 0.994 249 G CA -0.300 44.806 45.100 0.010 0.000 0.637 249 G HN 0.411 nan 8.290 nan 0.000 0.505 250 R N 1.030 121.543 120.500 0.021 0.000 2.738 250 R HA 0.570 4.911 4.340 0.002 0.000 0.268 250 R C 0.660 176.952 176.300 -0.013 0.000 1.062 250 R CA 0.929 57.044 56.100 0.025 0.000 1.158 250 R CB 0.813 31.153 30.300 0.067 0.000 1.046 250 R HN 0.641 nan 8.270 nan 0.000 0.493 251 S N -0.129 115.555 115.700 -0.027 0.000 2.607 251 S HA 0.618 5.089 4.470 0.002 0.000 0.273 251 S C -1.410 173.136 174.600 -0.089 0.000 1.148 251 S CA -1.039 57.117 58.200 -0.073 0.000 0.833 251 S CB 2.402 65.567 63.200 -0.057 0.000 1.130 251 S HN 0.490 nan 8.310 nan 0.000 0.470 252 E N 0.124 120.237 120.200 -0.145 0.000 2.321 252 E HA 0.550 4.901 4.350 0.002 0.000 0.281 252 E C -1.634 174.864 176.600 -0.170 0.000 0.910 252 E CA -0.198 56.101 56.400 -0.169 0.000 0.770 252 E CB 2.191 31.774 29.700 -0.196 0.000 1.225 252 E HN 0.717 nan 8.360 nan 0.000 0.417 253 T N 2.870 117.345 114.554 -0.131 0.000 2.767 253 T HA 0.650 5.001 4.350 0.002 0.000 0.284 253 T C -0.377 174.272 174.700 -0.085 0.000 0.973 253 T CA -0.473 61.566 62.100 -0.101 0.000 0.996 253 T CB 0.680 69.507 68.868 -0.068 0.000 0.927 253 T HN 0.424 nan 8.240 nan 0.000 0.456 254 V N 0.229 120.094 119.914 -0.080 0.000 3.181 254 V HA 0.597 4.718 4.120 0.002 0.000 0.308 254 V C -0.273 175.790 176.094 -0.053 0.000 1.214 254 V CA -0.912 61.363 62.300 -0.043 0.000 1.053 254 V CB 2.261 34.064 31.823 -0.034 0.000 1.069 254 V HN 0.612 nan 8.190 nan 0.000 0.441 255 D N -0.364 120.013 120.400 -0.038 0.000 2.301 255 D HA 0.175 4.816 4.640 0.002 0.000 0.206 255 D C 0.280 176.546 176.300 -0.056 0.000 0.979 255 D CA 1.240 55.209 54.000 -0.052 0.000 0.874 255 D CB 1.027 41.799 40.800 -0.048 0.000 0.968 255 D HN 0.658 nan 8.370 nan 0.000 0.510 256 C N 1.172 120.441 119.300 -0.051 0.000 2.686 256 C HA 0.664 5.125 4.460 0.002 0.000 0.318 256 C C -1.805 173.134 174.990 -0.086 0.000 1.160 256 C CA -0.855 58.130 59.018 -0.055 0.000 1.396 256 C CB 0.701 28.421 27.740 -0.033 0.000 1.924 256 C HN 0.167 nan 8.230 nan 0.000 0.471 257 L N 6.823 127.960 121.223 -0.144 0.000 2.409 257 L HA 0.789 5.130 4.340 0.002 0.000 0.272 257 L C -1.215 175.441 176.870 -0.357 0.000 0.980 257 L CA -0.305 54.367 54.840 -0.280 0.000 0.826 257 L CB 1.440 43.267 42.059 -0.388 0.000 1.268 257 L HN 0.680 nan 8.230 nan 0.000 0.407 258 I N 4.432 124.804 120.570 -0.329 0.000 2.362 258 I HA 0.289 4.460 4.170 0.002 0.000 0.289 258 I C -1.053 174.899 176.117 -0.276 0.000 0.994 258 I CA -0.386 60.778 61.300 -0.227 0.000 1.158 258 I CB 1.133 39.076 38.000 -0.095 0.000 1.315 258 I HN 0.631 nan 8.210 nan 0.000 0.451 259 W N 5.564 126.903 121.300 0.065 0.000 2.311 259 W HA 0.502 5.163 4.660 0.002 0.000 0.310 259 W C 0.476 177.004 176.519 0.014 0.000 1.274 259 W CA -0.475 56.900 57.345 0.049 0.000 1.215 259 W CB 0.953 30.472 29.460 0.098 0.000 1.227 259 W HN 0.542 nan 8.180 nan 0.000 0.523 260 A N 4.659 127.607 122.820 0.214 0.000 2.992 260 A HA 0.250 4.571 4.320 0.002 0.000 0.263 260 A C 0.609 178.250 177.584 0.095 0.000 0.928 260 A CA -0.427 51.668 52.037 0.097 0.000 1.061 260 A CB -0.767 18.246 19.000 0.022 0.000 1.173 260 A HN 0.784 nan 8.150 nan 0.000 0.482 261 I N -4.072 116.571 120.570 0.123 0.000 3.427 261 I HA 0.594 4.765 4.170 0.002 0.000 0.288 261 I C 0.797 176.949 176.117 0.058 0.000 1.249 261 I CA 0.526 61.880 61.300 0.090 0.000 1.421 261 I CB 0.423 38.470 38.000 0.078 0.000 1.086 261 I HN 0.385 nan 8.210 nan 0.000 0.448 262 G N 0.610 109.434 108.800 0.040 0.000 2.320 262 G HA2 0.429 4.390 3.960 0.002 0.000 0.297 262 G HA3 0.429 4.390 3.960 0.002 0.000 0.297 262 G C -1.594 173.322 174.900 0.028 0.000 1.344 262 G CA -1.133 43.998 45.100 0.051 0.000 0.851 262 G HN 0.149 nan 8.290 nan 0.000 0.567 263 R N -0.093 120.444 120.500 0.062 0.000 2.725 263 R HA 0.575 4.916 4.340 0.002 0.000 0.277 263 R C -0.710 175.632 176.300 0.070 0.000 0.987 263 R CA -0.880 55.255 56.100 0.059 0.000 0.901 263 R CB 2.554 32.916 30.300 0.103 0.000 1.207 263 R HN 0.803 nan 8.270 nan 0.000 0.463 264 E N 2.367 122.585 120.200 0.030 0.000 2.299 264 E HA 0.517 4.868 4.350 0.002 0.000 0.265 264 E C -2.664 173.917 176.600 -0.032 0.000 0.911 264 E CA -2.393 53.994 56.400 -0.022 0.000 0.789 264 E CB 2.383 32.050 29.700 -0.055 0.000 1.246 264 E HN 0.184 nan 8.360 nan 0.000 0.427 265 P HA 0.057 nan 4.420 nan 0.000 0.271 265 P C -0.685 176.600 177.300 -0.025 0.000 1.218 265 P CA -0.225 62.826 63.100 -0.082 0.000 0.780 265 P CB 0.989 32.527 31.700 -0.269 0.000 0.901 266 A N 3.221 126.065 122.820 0.040 0.000 3.175 266 A HA 0.230 4.551 4.320 0.002 0.000 0.289 266 A C 0.497 178.126 177.584 0.075 0.000 1.429 266 A CA -0.366 51.712 52.037 0.068 0.000 1.155 266 A CB -1.090 17.969 19.000 0.098 0.000 1.169 266 A HN 0.413 nan 8.150 nan 0.000 0.574 267 N N 0.465 119.194 118.700 0.048 0.000 2.177 267 N HA -0.001 4.740 4.740 0.002 0.000 0.218 267 N C 0.271 175.822 175.510 0.067 0.000 1.182 267 N CA 0.414 53.499 53.050 0.058 0.000 0.882 267 N CB 0.718 39.223 38.487 0.029 0.000 1.052 267 N HN 0.756 nan 8.380 nan 0.000 0.519 268 D N -1.349 119.096 120.400 0.074 0.000 2.389 268 D HA 0.026 4.668 4.640 0.002 0.000 0.206 268 D C 0.510 176.868 176.300 0.096 0.000 1.055 268 D CA 0.219 54.256 54.000 0.063 0.000 0.856 268 D CB -0.033 40.786 40.800 0.031 0.000 0.957 268 D HN 0.069 nan 8.370 nan 0.000 0.509 269 N N 0.407 119.206 118.700 0.164 0.000 2.282 269 N HA 0.190 4.931 4.740 0.002 0.000 0.240 269 N C 0.860 176.558 175.510 0.314 0.000 1.182 269 N CA 0.002 53.176 53.050 0.207 0.000 0.874 269 N CB 0.734 39.338 38.487 0.194 0.000 1.126 269 N HN 0.239 nan 8.380 nan 0.000 0.516 270 I N -3.086 117.627 120.570 0.238 0.000 4.009 270 I HA 0.236 4.407 4.170 0.002 0.000 0.331 270 I C 0.090 176.367 176.117 0.267 0.000 1.462 270 I CA -0.273 61.163 61.300 0.226 0.000 1.117 270 I CB -0.127 37.956 38.000 0.138 0.000 1.091 270 I HN -0.024 nan 8.210 nan 0.000 0.410 271 N N 2.121 120.938 118.700 0.194 0.000 2.696 271 N HA -0.175 4.566 4.740 0.002 0.000 0.256 271 N C 0.710 176.286 175.510 0.110 0.000 1.031 271 N CA 0.004 53.143 53.050 0.148 0.000 0.730 271 N CB -0.415 38.166 38.487 0.157 0.000 0.894 271 N HN 0.553 nan 8.380 nan 0.000 0.544 272 L N 0.242 121.491 121.223 0.044 0.000 2.131 272 L HA -0.211 4.130 4.340 0.002 0.000 0.210 272 L C 2.475 179.249 176.870 -0.160 0.000 1.092 272 L CA 2.092 56.857 54.840 -0.125 0.000 0.759 272 L CB -0.398 41.616 42.059 -0.076 0.000 0.903 272 L HN 0.542 nan 8.230 nan 0.000 0.435 273 E N 0.727 120.887 120.200 -0.067 0.000 2.153 273 E HA -0.197 4.154 4.350 0.002 0.000 0.194 273 E C 2.022 178.585 176.600 -0.062 0.000 0.988 273 E CA 1.326 57.691 56.400 -0.059 0.000 0.811 273 E CB -0.390 29.296 29.700 -0.023 0.000 0.746 273 E HN 0.316 nan 8.360 nan 0.000 0.466 274 A N 1.098 123.895 122.820 -0.039 0.000 1.978 274 A HA 0.020 4.341 4.320 0.002 0.000 0.220 274 A C 2.452 179.992 177.584 -0.073 0.000 1.170 274 A CA 1.946 53.971 52.037 -0.021 0.000 0.636 274 A CB -0.818 18.209 19.000 0.046 0.000 0.810 274 A HN 0.480 nan 8.150 nan 0.000 0.448 275 A N -2.246 120.449 122.820 -0.209 0.000 2.132 275 A HA 0.411 4.733 4.320 0.002 0.000 0.213 275 A C 1.875 179.325 177.584 -0.224 0.000 1.154 275 A CA 1.257 53.111 52.037 -0.305 0.000 0.753 275 A CB -0.691 17.835 19.000 -0.790 0.000 0.826 275 A HN 1.898 nan 8.150 nan 0.000 0.469 276 G N -1.299 107.392 108.800 -0.181 0.000 2.136 276 G HA2 -0.179 3.782 3.960 0.002 0.000 0.242 276 G HA3 -0.179 3.782 3.960 0.002 0.000 0.242 276 G C 0.141 174.964 174.900 -0.128 0.000 0.989 276 G CA 0.136 45.163 45.100 -0.123 0.000 0.682 276 G HN 0.736 nan 8.290 nan 0.000 0.522 277 V N 1.612 121.419 119.914 -0.179 0.000 2.555 277 V HA 0.423 4.544 4.120 0.002 0.000 0.286 277 V C 0.964 177.007 176.094 -0.085 0.000 1.044 277 V CA 0.453 62.666 62.300 -0.144 0.000 1.026 277 V CB 1.394 33.095 31.823 -0.203 0.000 0.981 277 V HN 0.613 nan 8.190 nan 0.000 0.480 278 K N 3.297 123.666 120.400 -0.051 0.000 2.156 278 K HA 0.640 4.962 4.320 0.002 0.000 0.271 278 K C -0.171 176.425 176.600 -0.006 0.000 0.995 278 K CA -0.492 55.779 56.287 -0.028 0.000 0.890 278 K CB 1.465 33.953 32.500 -0.020 0.000 1.073 278 K HN 0.684 nan 8.250 nan 0.000 0.454 279 T N -0.124 114.431 114.554 0.001 0.000 2.952 279 T HA 0.314 4.665 4.350 0.002 0.000 0.286 279 T C 0.022 174.741 174.700 0.031 0.000 1.024 279 T CA -1.027 61.087 62.100 0.023 0.000 1.029 279 T CB 0.995 69.868 68.868 0.009 0.000 1.094 279 T HN 0.813 nan 8.240 nan 0.000 0.515 280 N N 0.211 118.948 118.700 0.062 0.000 2.495 280 N HA 0.148 4.889 4.740 0.002 0.000 0.294 280 N C 1.259 176.795 175.510 0.045 0.000 1.276 280 N CA -0.664 52.422 53.050 0.061 0.000 0.973 280 N CB 0.188 38.734 38.487 0.098 0.000 1.143 280 N HN 0.762 nan 8.380 nan 0.000 0.589 281 E N -0.556 119.670 120.200 0.044 0.000 2.160 281 E HA -0.216 4.135 4.350 0.002 0.000 0.195 281 E C 0.760 177.370 176.600 0.017 0.000 0.991 281 E CA 1.317 57.733 56.400 0.027 0.000 0.810 281 E CB -0.270 29.448 29.700 0.029 0.000 0.742 281 E HN 0.500 nan 8.360 nan 0.000 0.466 282 K N 0.280 120.707 120.400 0.046 0.000 2.426 282 K HA 0.054 4.375 4.320 0.002 0.000 0.193 282 K C 0.930 177.415 176.600 -0.190 0.000 1.028 282 K CA 0.680 56.964 56.287 -0.006 0.000 1.047 282 K CB 0.028 32.623 32.500 0.160 0.000 0.821 282 K HN 0.406 nan 8.250 nan 0.000 0.513 283 G N 0.289 109.012 108.800 -0.128 0.000 2.159 283 G HA2 -0.248 3.713 3.960 0.002 0.000 0.227 283 G HA3 -0.248 3.713 3.960 0.002 0.000 0.227 283 G C -0.281 174.488 174.900 -0.218 0.000 0.986 283 G CA -0.107 44.887 45.100 -0.177 0.000 0.651 283 G HN 0.212 nan 8.290 nan 0.000 0.523 284 Y N 0.188 120.499 120.300 0.019 0.000 2.301 284 Y HA 0.630 5.181 4.550 0.002 0.000 0.328 284 Y C 1.476 177.385 175.900 0.015 0.000 1.242 284 Y CA -0.807 57.305 58.100 0.021 0.000 1.323 284 Y CB 0.645 39.115 38.460 0.016 0.000 1.266 284 Y HN 0.125 nan 8.280 nan 0.000 0.527 285 I N 2.547 123.225 120.570 0.180 0.000 2.496 285 I HA 0.092 4.263 4.170 0.002 0.000 0.285 285 I C -0.529 175.645 176.117 0.095 0.000 1.080 285 I CA -0.429 60.932 61.300 0.103 0.000 1.404 285 I CB 0.567 38.620 38.000 0.089 0.000 1.403 285 I HN 0.207 nan 8.210 nan 0.000 0.539 286 V N 7.552 127.501 119.914 0.058 0.000 2.461 286 V HA 0.252 4.373 4.120 0.002 0.000 0.275 286 V C 0.179 176.290 176.094 0.028 0.000 1.047 286 V CA -0.337 61.984 62.300 0.035 0.000 0.955 286 V CB 1.235 33.072 31.823 0.023 0.000 0.988 286 V HN 0.547 nan 8.190 nan 0.000 0.471 287 V N 1.823 121.747 119.914 0.017 0.000 2.914 287 V HA 0.793 4.914 4.120 0.002 0.000 0.314 287 V C -0.414 175.686 176.094 0.010 0.000 1.084 287 V CA -0.968 61.352 62.300 0.034 0.000 0.963 287 V CB 2.056 33.915 31.823 0.059 0.000 1.025 287 V HN 0.779 nan 8.190 nan 0.000 0.432 288 D N 1.509 121.932 120.400 0.038 0.000 2.469 288 D HA 0.194 4.835 4.640 0.002 0.000 0.278 288 D C 1.088 177.370 176.300 -0.030 0.000 1.231 288 D CA -0.258 53.748 54.000 0.010 0.000 1.075 288 D CB 0.753 41.589 40.800 0.061 0.000 1.121 288 D HN 0.674 nan 8.370 nan 0.000 0.571 289 K N -1.392 118.926 120.400 -0.137 0.000 2.160 289 K HA -0.215 4.107 4.320 0.002 0.000 0.206 289 K C 0.885 177.283 176.600 -0.337 0.000 1.047 289 K CA 1.402 57.497 56.287 -0.320 0.000 0.930 289 K CB -0.311 31.803 32.500 -0.642 0.000 0.720 289 K HN 0.446 nan 8.250 nan 0.000 0.450 290 Y N 0.626 120.959 120.300 0.055 0.000 2.571 290 Y HA 0.182 4.733 4.550 0.002 0.000 0.275 290 Y C 0.027 175.997 175.900 0.116 0.000 1.179 290 Y CA -0.407 57.741 58.100 0.081 0.000 1.242 290 Y CB 0.618 39.095 38.460 0.029 0.000 1.126 290 Y HN 0.056 nan 8.280 nan 0.000 0.524 291 Q N -1.211 118.720 119.800 0.219 0.000 2.460 291 Q HA -0.223 4.118 4.340 0.002 0.000 0.248 291 Q C -1.022 175.155 176.000 0.294 0.000 0.847 291 Q CA 0.498 56.435 55.803 0.224 0.000 1.214 291 Q CB -2.282 26.593 28.738 0.227 0.000 1.523 291 Q HN 0.490 nan 8.270 nan 0.000 0.602 292 N N 1.683 120.553 118.700 0.284 0.000 2.520 292 N HA 0.190 4.931 4.740 0.002 0.000 0.273 292 N C 0.844 176.423 175.510 0.115 0.000 1.155 292 N CA 0.729 53.928 53.050 0.250 0.000 0.967 292 N CB 0.990 39.599 38.487 0.205 0.000 1.092 292 N HN 0.375 nan 8.380 nan 0.000 0.457 293 T N -1.292 113.281 114.554 0.032 0.000 2.793 293 T HA 0.078 4.430 4.350 0.002 0.000 0.299 293 T C 1.375 176.065 174.700 -0.017 0.000 1.038 293 T CA -0.615 61.485 62.100 -0.001 0.000 0.948 293 T CB 0.360 69.203 68.868 -0.042 0.000 1.231 293 T HN 0.546 nan 8.240 nan 0.000 0.538 294 N N -0.092 118.591 118.700 -0.028 0.000 2.550 294 N HA -0.046 4.695 4.740 0.002 0.000 0.186 294 N C 0.060 175.541 175.510 -0.048 0.000 1.110 294 N CA 0.311 53.343 53.050 -0.029 0.000 0.912 294 N CB -0.297 38.174 38.487 -0.028 0.000 0.968 294 N HN 0.477 nan 8.380 nan 0.000 0.448 295 I N 1.958 122.481 120.570 -0.078 0.000 2.354 295 I HA 0.232 4.403 4.170 0.002 0.000 0.292 295 I C -0.165 175.882 176.117 -0.116 0.000 0.989 295 I CA -1.125 60.120 61.300 -0.092 0.000 1.188 295 I CB 1.249 39.179 38.000 -0.117 0.000 1.342 295 I HN -0.128 nan 8.210 nan 0.000 0.457 296 E N 3.863 124.014 120.200 -0.082 0.000 2.415 296 E HA 0.386 4.737 4.350 0.002 0.000 0.263 296 E C 1.174 177.702 176.600 -0.121 0.000 0.995 296 E CA 0.775 57.131 56.400 -0.073 0.000 0.915 296 E CB 0.172 29.857 29.700 -0.026 0.000 0.951 296 E HN 0.859 nan 8.360 nan 0.000 0.449 297 G N 2.280 110.967 108.800 -0.188 0.000 2.176 297 G HA2 -0.268 3.693 3.960 0.002 0.000 0.253 297 G HA3 -0.268 3.693 3.960 0.002 0.000 0.253 297 G C 0.175 174.791 174.900 -0.472 0.000 0.979 297 G CA -0.058 44.931 45.100 -0.185 0.000 0.641 297 G HN 0.439 nan 8.290 nan 0.000 0.530 298 I N 0.363 120.550 120.570 -0.639 0.000 2.465 298 I HA 0.638 4.809 4.170 0.002 0.000 0.291 298 I C -0.308 175.416 176.117 -0.654 0.000 1.014 298 I CA -1.255 59.768 61.300 -0.462 0.000 1.093 298 I CB 1.516 39.425 38.000 -0.151 0.000 1.267 298 I HN 0.042 nan 8.210 nan 0.000 0.431 299 Y N 3.897 124.303 120.300 0.176 0.000 2.605 299 Y HA 0.860 5.411 4.550 0.002 0.000 0.343 299 Y C -0.006 175.983 175.900 0.147 0.000 1.036 299 Y CA -1.126 57.067 58.100 0.155 0.000 1.065 299 Y CB 1.932 40.500 38.460 0.180 0.000 1.288 299 Y HN 0.555 nan 8.280 nan 0.000 0.481 300 A N 0.839 123.827 122.820 0.279 0.000 2.549 300 A HA 0.878 5.199 4.320 0.002 0.000 0.297 300 A C -1.476 176.218 177.584 0.183 0.000 1.061 300 A CA -0.578 51.578 52.037 0.199 0.000 0.690 300 A CB 1.368 20.456 19.000 0.147 0.000 1.287 300 A HN 1.222 nan 8.150 nan 0.000 0.402 301 V N -1.083 118.925 119.914 0.157 0.000 3.147 301 V HA 1.017 5.138 4.120 0.002 0.000 0.306 301 V C 0.298 176.468 176.094 0.126 0.000 1.209 301 V CA 0.237 62.626 62.300 0.148 0.000 1.023 301 V CB 0.968 32.877 31.823 0.143 0.000 1.059 301 V HN 2.974 nan 8.190 nan 0.000 0.435 302 G N 2.075 110.952 108.800 0.129 0.000 2.548 302 G HA2 -0.119 3.842 3.960 0.002 0.000 0.208 302 G HA3 -0.119 3.842 3.960 0.002 0.000 0.208 302 G C -0.143 174.827 174.900 0.118 0.000 1.308 302 G CA 0.416 45.585 45.100 0.115 0.000 0.924 302 G HN 1.017 nan 8.290 nan 0.000 0.540 303 D N 0.973 121.448 120.400 0.124 0.000 2.263 303 D HA -0.080 4.561 4.640 0.002 0.000 0.208 303 D C 2.203 178.630 176.300 0.211 0.000 0.971 303 D CA 1.599 55.689 54.000 0.150 0.000 0.867 303 D CB -0.167 40.728 40.800 0.158 0.000 0.929 303 D HN 0.547 nan 8.370 nan 0.000 0.492 304 N N 0.044 118.861 118.700 0.194 0.000 2.521 304 N HA -0.086 4.655 4.740 0.002 0.000 0.188 304 N C 1.104 176.799 175.510 0.309 0.000 1.146 304 N CA 0.963 54.159 53.050 0.243 0.000 0.893 304 N CB -0.584 37.992 38.487 0.149 0.000 0.975 304 N HN 0.193 nan 8.380 nan 0.000 0.451 305 T N -5.382 109.295 114.554 0.205 0.000 3.040 305 T HA 0.363 4.714 4.350 0.002 0.000 0.250 305 T C 1.375 176.023 174.700 -0.087 0.000 1.058 305 T CA 0.297 62.464 62.100 0.111 0.000 0.988 305 T CB -0.241 68.655 68.868 0.047 0.000 0.993 305 T HN 0.304 nan 8.240 nan 0.000 0.519 306 G N 1.345 109.971 108.800 -0.290 0.000 2.143 306 G HA2 -0.043 3.918 3.960 0.002 0.000 0.249 306 G HA3 -0.043 3.918 3.960 0.002 0.000 0.249 306 G C 0.352 175.011 174.900 -0.402 0.000 0.981 306 G CA -0.006 44.563 45.100 -0.884 0.000 0.665 306 G HN 1.141 nan 8.290 nan 0.000 0.528 307 A N -0.604 122.092 122.820 -0.206 0.000 2.296 307 A HA 0.736 5.057 4.320 0.002 0.000 0.264 307 A C 1.216 178.776 177.584 -0.040 0.000 1.097 307 A CA 0.431 52.380 52.037 -0.146 0.000 0.811 307 A CB 0.815 19.763 19.000 -0.087 0.000 1.072 307 A HN 1.696 nan 8.150 nan 0.000 0.495 308 V N 0.514 120.440 119.914 0.020 0.000 2.681 308 V HA -0.032 4.089 4.120 0.002 0.000 0.306 308 V C 0.493 176.632 176.094 0.075 0.000 1.077 308 V CA 0.718 63.046 62.300 0.047 0.000 1.224 308 V CB -0.090 31.769 31.823 0.059 0.000 0.879 308 V HN 0.832 nan 8.190 nan 0.000 0.494 309 E N 7.403 127.656 120.200 0.088 0.000 1.852 309 E HA 0.350 4.701 4.350 0.002 0.000 0.276 309 E C -0.747 175.921 176.600 0.114 0.000 1.163 309 E CA 0.026 56.500 56.400 0.123 0.000 1.117 309 E CB 0.188 29.993 29.700 0.176 0.000 1.124 309 E HN 0.552 nan 8.360 nan 0.000 0.458 310 L N 0.738 122.013 121.223 0.085 0.000 2.431 310 L HA 0.232 4.573 4.340 0.002 0.000 0.266 310 L C 1.348 178.260 176.870 0.069 0.000 0.978 310 L CA -0.578 54.300 54.840 0.064 0.000 0.822 310 L CB 2.057 44.127 42.059 0.019 0.000 1.310 310 L HN 0.195 nan 8.230 nan 0.000 0.409 311 T N 1.338 115.935 114.554 0.072 0.000 2.665 311 T HA -0.101 4.251 4.350 0.002 0.000 0.268 311 T C -1.049 173.676 174.700 0.042 0.000 1.035 311 T CA 1.848 63.985 62.100 0.062 0.000 1.151 311 T CB -0.518 68.391 68.868 0.069 0.000 0.862 311 T HN 0.476 nan 8.240 nan 0.000 0.438 312 P HA -0.009 nan 4.420 nan 0.000 0.219 312 P C 1.448 178.741 177.300 -0.012 0.000 1.146 312 P CA 0.565 63.670 63.100 0.008 0.000 0.808 312 P CB -0.100 31.600 31.700 0.001 0.000 0.779 313 V N -0.183 119.729 119.914 -0.003 0.000 2.407 313 V HA -0.151 3.970 4.120 0.002 0.000 0.245 313 V C 2.415 178.518 176.094 0.014 0.000 1.041 313 V CA 2.017 64.303 62.300 -0.022 0.000 1.040 313 V CB -1.619 30.222 31.823 0.030 0.000 0.671 313 V HN 0.083 nan 8.190 nan 0.000 0.455 314 A N -0.094 122.757 122.820 0.051 0.000 1.933 314 A HA -0.138 4.183 4.320 0.002 0.000 0.218 314 A C 2.388 179.994 177.584 0.037 0.000 1.175 314 A CA 1.965 54.040 52.037 0.063 0.000 0.628 314 A CB -0.620 18.420 19.000 0.065 0.000 0.814 314 A HN 0.316 nan 8.150 nan 0.000 0.444 315 V N -0.219 119.706 119.914 0.019 0.000 2.295 315 V HA -0.235 3.886 4.120 0.002 0.000 0.246 315 V C 3.061 179.156 176.094 0.000 0.000 1.049 315 V CA 2.002 64.307 62.300 0.008 0.000 1.024 315 V CB -1.171 30.656 31.823 0.007 0.000 0.648 315 V HN 0.610 nan 8.190 nan 0.000 0.447 316 A N -0.187 122.620 122.820 -0.022 0.000 1.898 316 A HA -0.057 4.264 4.320 0.002 0.000 0.216 316 A C 2.391 179.950 177.584 -0.042 0.000 1.181 316 A CA 1.958 53.967 52.037 -0.046 0.000 0.620 316 A CB -0.741 18.203 19.000 -0.095 0.000 0.819 316 A HN 0.559 nan 8.150 nan 0.000 0.442 317 A N -0.492 122.308 122.820 -0.032 0.000 1.930 317 A HA 0.166 4.487 4.320 0.002 0.000 0.217 317 A C 2.370 179.986 177.584 0.053 0.000 1.175 317 A CA 1.825 53.872 52.037 0.017 0.000 0.627 317 A CB -1.272 17.786 19.000 0.098 0.000 0.815 317 A HN 0.673 nan 8.150 nan 0.000 0.443 318 G N -0.512 108.322 108.800 0.056 0.000 2.404 318 G HA2 -0.200 3.761 3.960 0.002 0.000 0.215 318 G HA3 -0.200 3.761 3.960 0.002 0.000 0.215 318 G C 1.782 176.724 174.900 0.070 0.000 1.174 318 G CA 0.838 45.983 45.100 0.075 0.000 0.780 318 G HN 0.548 nan 8.290 nan 0.000 0.537 319 R N -0.093 120.435 120.500 0.047 0.000 2.075 319 R HA 0.046 4.387 4.340 0.002 0.000 0.232 319 R C 2.775 179.105 176.300 0.051 0.000 1.126 319 R CA 1.056 57.188 56.100 0.053 0.000 0.963 319 R CB -0.230 30.089 30.300 0.032 0.000 0.858 319 R HN 0.239 nan 8.270 nan 0.000 0.435 320 R N 0.243 120.757 120.500 0.024 0.000 2.148 320 R HA -0.075 4.267 4.340 0.002 0.000 0.223 320 R C 2.149 178.452 176.300 0.006 0.000 1.088 320 R CA 0.641 56.750 56.100 0.015 0.000 0.985 320 R CB -0.241 30.056 30.300 -0.005 0.000 0.880 320 R HN 0.107 nan 8.270 nan 0.000 0.451 321 L N 0.416 121.638 121.223 -0.001 0.000 2.056 321 L HA -0.069 4.272 4.340 0.002 0.000 0.207 321 L C 1.836 178.588 176.870 -0.197 0.000 1.078 321 L CA 1.818 56.604 54.840 -0.090 0.000 0.749 321 L CB -0.366 41.656 42.059 -0.062 0.000 0.901 321 L HN -0.052 nan 8.230 nan 0.000 0.433 322 S N -0.433 115.234 115.700 -0.054 0.000 2.402 322 S HA -0.117 4.354 4.470 0.002 0.000 0.229 322 S C 1.762 176.392 174.600 0.050 0.000 1.021 322 S CA 0.934 59.150 58.200 0.028 0.000 0.974 322 S CB -0.296 63.050 63.200 0.243 0.000 0.800 322 S HN 0.494 nan 8.310 nan 0.000 0.484 323 E N 1.316 121.542 120.200 0.044 0.000 2.077 323 E HA -0.135 4.216 4.350 0.002 0.000 0.193 323 E C 2.215 178.735 176.600 -0.135 0.000 0.989 323 E CA 0.762 57.160 56.400 -0.004 0.000 0.800 323 E CB -0.243 29.469 29.700 0.020 0.000 0.746 323 E HN 0.462 nan 8.360 nan 0.000 0.452 324 R N 0.711 121.115 120.500 -0.160 0.000 2.073 324 R HA -0.077 4.264 4.340 0.002 0.000 0.234 324 R C 2.539 178.627 176.300 -0.353 0.000 1.134 324 R CA 1.057 57.034 56.100 -0.206 0.000 0.952 324 R CB -0.197 30.007 30.300 -0.160 0.000 0.850 324 R HN 0.112 nan 8.270 nan 0.000 0.433 325 L N -0.710 120.150 121.223 -0.606 0.000 2.109 325 L HA -0.028 4.314 4.340 0.002 0.000 0.207 325 L C 1.188 177.524 176.870 -0.891 0.000 1.086 325 L CA 0.933 55.164 54.840 -1.015 0.000 0.760 325 L CB -0.027 40.876 42.059 -1.928 0.000 0.910 325 L HN 0.203 nan 8.230 nan 0.000 0.437 326 F N -2.229 117.574 119.950 -0.246 0.000 2.746 326 F HA 0.197 4.725 4.527 0.002 0.000 0.320 326 F C 1.225 176.847 175.800 -0.297 0.000 1.097 326 F CA -0.287 57.596 58.000 -0.196 0.000 1.195 326 F CB -0.183 38.758 39.000 -0.099 0.000 1.056 326 F HN 0.007 nan 8.300 nan 0.000 0.562 327 N N 0.540 119.089 118.700 -0.252 0.000 2.305 327 N HA 0.019 4.760 4.740 0.002 0.000 0.248 327 N C -0.424 174.932 175.510 -0.257 0.000 1.290 327 N CA 0.126 52.909 53.050 -0.444 0.000 0.873 327 N CB 0.069 38.069 38.487 -0.812 0.000 1.261 327 N HN -0.053 nan 8.380 nan 0.000 0.504 328 N N 1.492 120.083 118.700 -0.181 0.000 2.738 328 N HA -0.153 4.589 4.740 0.002 0.000 0.249 328 N C -1.155 174.286 175.510 -0.115 0.000 1.047 328 N CA 0.989 53.961 53.050 -0.131 0.000 0.707 328 N CB -0.900 37.527 38.487 -0.101 0.000 0.937 328 N HN 0.519 nan 8.380 nan 0.000 0.545 329 K N 0.644 120.972 120.400 -0.120 0.000 2.499 329 K HA 0.189 4.510 4.320 0.002 0.000 0.215 329 K C -1.498 175.054 176.600 -0.081 0.000 1.041 329 K CA -1.468 54.771 56.287 -0.079 0.000 1.031 329 K CB 1.490 33.953 32.500 -0.062 0.000 1.479 329 K HN 0.015 nan 8.250 nan 0.000 0.518 330 P HA -0.155 nan 4.420 nan 0.000 0.225 330 P C 0.315 177.516 177.300 -0.166 0.000 1.148 330 P CA 1.249 64.265 63.100 -0.140 0.000 0.779 330 P CB 0.416 32.041 31.700 -0.126 0.000 0.780 331 D N -0.988 119.392 120.400 -0.034 0.000 2.369 331 D HA 0.004 4.645 4.640 0.002 0.000 0.211 331 D C 0.527 177.035 176.300 0.346 0.000 1.077 331 D CA -0.111 53.958 54.000 0.114 0.000 0.842 331 D CB -0.073 40.796 40.800 0.116 0.000 0.947 331 D HN -0.072 nan 8.370 nan 0.000 0.509 332 E N 0.593 120.913 120.200 0.200 0.000 2.415 332 E HA 0.146 4.497 4.350 0.002 0.000 0.263 332 E C -0.245 176.562 176.600 0.344 0.000 0.995 332 E CA 0.641 57.160 56.400 0.198 0.000 0.915 332 E CB 0.526 30.261 29.700 0.059 0.000 0.951 332 E HN 0.592 nan 8.360 nan 0.000 0.449 333 H N -0.074 119.052 119.070 0.093 0.000 2.950 333 H HA 0.438 4.996 4.556 0.002 0.000 0.307 333 H C -1.603 173.710 175.328 -0.024 0.000 1.403 333 H CA -1.032 55.048 56.048 0.054 0.000 1.145 333 H CB 0.393 30.140 29.762 -0.025 0.000 1.844 333 H HN 0.294 nan 8.280 nan 0.000 0.515 334 L N 1.708 122.827 121.223 -0.174 0.000 2.292 334 L HA 0.337 4.678 4.340 0.002 0.000 0.284 334 L C -0.480 176.200 176.870 -0.317 0.000 1.065 334 L CA -0.151 54.491 54.840 -0.330 0.000 0.806 334 L CB 1.048 42.851 42.059 -0.426 0.000 1.175 334 L HN 0.780 nan 8.230 nan 0.000 0.431 335 D N 2.971 123.181 120.400 -0.316 0.000 2.325 335 D HA 0.064 4.705 4.640 0.002 0.000 0.251 335 D C -0.061 176.130 176.300 -0.183 0.000 1.196 335 D CA 0.301 54.219 54.000 -0.137 0.000 0.866 335 D CB 0.509 41.245 40.800 -0.107 0.000 1.101 335 D HN 0.494 nan 8.370 nan 0.000 0.476 336 Y N 1.691 121.974 120.300 -0.029 0.000 2.471 336 Y HA 0.079 4.630 4.550 0.002 0.000 0.286 336 Y C 1.072 176.954 175.900 -0.031 0.000 1.188 336 Y CA -0.136 57.947 58.100 -0.029 0.000 1.286 336 Y CB 0.044 38.489 38.460 -0.025 0.000 1.072 336 Y HN 0.266 nan 8.280 nan 0.000 0.517 337 S N -0.967 114.771 115.700 0.064 0.000 2.651 337 S HA 0.287 4.758 4.470 0.002 0.000 0.291 337 S C 0.208 174.807 174.600 -0.001 0.000 1.141 337 S CA -0.825 57.397 58.200 0.036 0.000 1.027 337 S CB 1.084 64.304 63.200 0.033 0.000 1.043 337 S HN 0.373 nan 8.310 nan 0.000 0.530 338 N N -0.217 118.479 118.700 -0.007 0.000 2.740 338 N HA -0.137 4.604 4.740 0.002 0.000 0.248 338 N C -1.000 174.487 175.510 -0.037 0.000 1.062 338 N CA 0.649 53.685 53.050 -0.024 0.000 0.704 338 N CB -1.612 36.861 38.487 -0.023 0.000 0.968 338 N HN 0.765 nan 8.380 nan 0.000 0.547 339 I N 1.714 122.262 120.570 -0.036 0.000 2.416 339 I HA 0.168 4.339 4.170 0.002 0.000 0.288 339 I C -1.458 174.630 176.117 -0.049 0.000 1.051 339 I CA -1.424 59.848 61.300 -0.045 0.000 1.375 339 I CB 0.839 38.819 38.000 -0.033 0.000 1.407 339 I HN -0.077 nan 8.210 nan 0.000 0.516 340 P HA 0.213 nan 4.420 nan 0.000 0.278 340 P C -0.886 176.383 177.300 -0.051 0.000 1.238 340 P CA -0.283 62.788 63.100 -0.049 0.000 0.794 340 P CB 1.134 32.812 31.700 -0.036 0.000 0.955 341 T N 1.396 115.916 114.554 -0.056 0.000 2.861 341 T HA 0.384 4.736 4.350 0.002 0.000 0.287 341 T C -0.476 174.189 174.700 -0.058 0.000 1.003 341 T CA -0.452 61.611 62.100 -0.063 0.000 0.977 341 T CB 1.400 70.227 68.868 -0.069 0.000 0.996 341 T HN 0.109 nan 8.240 nan 0.000 0.448 342 V N 3.394 123.243 119.914 -0.109 0.000 2.495 342 V HA 0.513 4.634 4.120 0.002 0.000 0.298 342 V C -0.364 175.566 176.094 -0.272 0.000 1.031 342 V CA -0.671 61.494 62.300 -0.225 0.000 0.871 342 V CB 2.010 33.611 31.823 -0.371 0.000 0.988 342 V HN 0.724 nan 8.190 nan 0.000 0.432 343 V N 5.453 125.214 119.914 -0.255 0.000 2.394 343 V HA 0.387 4.508 4.120 0.002 0.000 0.282 343 V C -0.188 175.692 176.094 -0.357 0.000 1.031 343 V CA -0.337 61.876 62.300 -0.146 0.000 0.881 343 V CB 1.402 33.202 31.823 -0.038 0.000 0.982 343 V HN 0.754 nan 8.190 nan 0.000 0.451 344 F N 3.523 123.364 119.950 -0.181 0.000 2.733 344 F HA 0.197 4.725 4.527 0.003 0.000 0.344 344 F C 1.471 177.171 175.800 -0.167 0.000 1.179 344 F CA -0.235 57.484 58.000 -0.468 0.000 1.316 344 F CB -0.149 38.338 39.000 -0.856 0.000 1.577 344 F HN 0.584 nan 8.300 nan 0.000 0.591 345 S N -1.482 114.253 115.700 0.058 0.000 2.652 345 S HA 0.312 4.783 4.470 0.002 0.000 0.267 345 S C -0.543 174.215 174.600 0.263 0.000 1.201 345 S CA -0.675 57.639 58.200 0.191 0.000 0.996 345 S CB 0.530 63.769 63.200 0.064 0.000 1.054 345 S HN 0.334 nan 8.310 nan 0.000 0.561 346 H N 1.717 120.857 119.070 0.117 0.000 2.595 346 H HA 0.525 5.082 4.556 0.002 0.000 0.313 346 H C -2.205 173.112 175.328 -0.018 0.000 1.023 346 H CA -1.441 54.643 56.048 0.060 0.000 1.218 346 H CB 0.811 30.610 29.762 0.062 0.000 1.403 346 H HN 0.483 nan 8.280 nan 0.000 0.477 347 P HA 0.172 nan 4.420 nan 0.000 0.276 347 P C -2.705 174.519 177.300 -0.127 0.000 1.261 347 P CA -1.795 61.170 63.100 -0.226 0.000 0.800 347 P CB 0.710 32.215 31.700 -0.326 0.000 1.066 348 P HA 0.225 nan 4.420 nan 0.000 0.270 348 P C -0.264 176.950 177.300 -0.144 0.000 1.223 348 P CA 0.380 63.368 63.100 -0.187 0.000 0.785 348 P CB 0.539 32.068 31.700 -0.285 0.000 0.923 349 I N 0.350 120.825 120.570 -0.157 0.000 2.530 349 I HA 0.575 4.746 4.170 0.002 0.000 0.297 349 I C 0.595 176.684 176.117 -0.046 0.000 1.011 349 I CA -0.534 60.736 61.300 -0.048 0.000 1.107 349 I CB 2.284 40.277 38.000 -0.012 0.000 1.285 349 I HN 0.345 nan 8.210 nan 0.000 0.436 350 G N 2.213 111.038 108.800 0.042 0.000 2.643 350 G HA2 0.616 4.577 3.960 0.002 0.000 0.305 350 G HA3 0.616 4.577 3.960 0.002 0.000 0.305 350 G C -1.252 173.703 174.900 0.091 0.000 1.387 350 G CA -0.364 44.759 45.100 0.038 0.000 0.982 350 G HN 0.478 nan 8.290 nan 0.000 0.501 351 T N -0.187 114.400 114.554 0.054 0.000 2.982 351 T HA 0.635 4.986 4.350 0.002 0.000 0.321 351 T C -1.706 172.952 174.700 -0.069 0.000 1.229 351 T CA -0.465 61.651 62.100 0.027 0.000 1.044 351 T CB 1.877 70.853 68.868 0.180 0.000 1.184 351 T HN 1.240 nan 8.240 nan 0.000 0.477 352 V N 4.066 123.882 119.914 -0.163 0.000 2.891 352 V HA 0.852 4.973 4.120 0.002 0.000 0.304 352 V C 0.229 176.230 176.094 -0.156 0.000 1.171 352 V CA 1.111 63.334 62.300 -0.128 0.000 0.943 352 V CB 1.112 32.874 31.823 -0.101 0.000 1.037 352 V HN 1.870 nan 8.190 nan 0.000 0.427 353 G N 4.635 113.394 108.800 -0.069 0.000 2.587 353 G HA2 -0.108 3.853 3.960 0.002 0.000 0.212 353 G HA3 -0.108 3.853 3.960 0.002 0.000 0.212 353 G C -0.800 174.132 174.900 0.054 0.000 1.327 353 G CA -0.316 44.768 45.100 -0.027 0.000 0.898 353 G HN 1.286 nan 8.290 nan 0.000 0.551 354 L N 1.609 122.886 121.223 0.090 0.000 2.380 354 L HA 0.459 4.800 4.340 0.002 0.000 0.273 354 L C 1.817 178.813 176.870 0.210 0.000 1.138 354 L CA -0.068 54.846 54.840 0.123 0.000 0.832 354 L CB 0.872 43.005 42.059 0.123 0.000 1.124 354 L HN 1.022 nan 8.230 nan 0.000 0.454 355 T N -1.931 112.662 114.554 0.064 0.000 2.766 355 T HA 0.019 4.370 4.350 0.002 0.000 0.295 355 T C 0.953 175.634 174.700 -0.031 0.000 1.024 355 T CA -0.397 61.622 62.100 -0.134 0.000 1.018 355 T CB 1.254 70.021 68.868 -0.168 0.000 1.002 355 T HN 0.780 nan 8.240 nan 0.000 0.532 356 E N 0.873 121.028 120.200 -0.074 0.000 2.051 356 E HA -0.084 4.267 4.350 0.002 0.000 0.192 356 E C -0.768 175.832 176.600 0.001 0.000 0.991 356 E CA 0.978 57.373 56.400 -0.008 0.000 0.799 356 E CB -1.223 28.466 29.700 -0.020 0.000 0.748 356 E HN 0.550 nan 8.360 nan 0.000 0.449 357 P HA -0.198 nan 4.420 nan 0.000 0.216 357 P C 1.042 178.345 177.300 0.004 0.000 1.157 357 P CA 1.785 64.880 63.100 -0.009 0.000 0.880 357 P CB -0.059 31.627 31.700 -0.023 0.000 0.791 358 Q N -0.988 118.815 119.800 0.004 0.000 2.079 358 Q HA -0.104 4.237 4.340 0.002 0.000 0.200 358 Q C 2.286 178.322 176.000 0.059 0.000 0.974 358 Q CA 1.601 57.413 55.803 0.016 0.000 0.840 358 Q CB -0.743 28.002 28.738 0.013 0.000 0.898 358 Q HN 0.174 nan 8.270 nan 0.000 0.430 359 A N 1.262 124.145 122.820 0.105 0.000 1.902 359 A HA -0.194 4.127 4.320 0.002 0.000 0.217 359 A C 1.998 179.714 177.584 0.220 0.000 1.181 359 A CA 1.301 53.471 52.037 0.222 0.000 0.623 359 A CB -0.363 18.730 19.000 0.156 0.000 0.818 359 A HN 0.196 nan 8.150 nan 0.000 0.443 360 R N -0.435 120.129 120.500 0.106 0.000 2.092 360 R HA -0.106 4.235 4.340 0.002 0.000 0.231 360 R C 2.088 178.419 176.300 0.053 0.000 1.119 360 R CA 1.520 57.666 56.100 0.077 0.000 0.970 360 R CB -0.262 30.060 30.300 0.037 0.000 0.864 360 R HN 0.684 nan 8.270 nan 0.000 0.440 361 E N 0.391 120.604 120.200 0.023 0.000 2.072 361 E HA -0.237 4.114 4.350 0.002 0.000 0.191 361 E C 2.049 178.620 176.600 -0.047 0.000 0.985 361 E CA 0.999 57.392 56.400 -0.011 0.000 0.801 361 E CB 0.037 29.722 29.700 -0.024 0.000 0.750 361 E HN 0.324 nan 8.360 nan 0.000 0.452 362 Q N -0.375 119.376 119.800 -0.082 0.000 2.083 362 Q HA -0.140 4.201 4.340 0.002 0.000 0.198 362 Q C 1.058 176.816 176.000 -0.405 0.000 0.969 362 Q CA 1.321 56.956 55.803 -0.280 0.000 0.838 362 Q CB 0.171 28.672 28.738 -0.395 0.000 0.900 362 Q HN 0.335 nan 8.270 nan 0.000 0.436 363 Y N -1.105 119.190 120.300 -0.008 0.000 2.442 363 Y HA 0.370 4.921 4.550 0.003 0.000 0.250 363 Y C 0.694 176.590 175.900 -0.008 0.000 1.113 363 Y CA 0.311 58.407 58.100 -0.007 0.000 1.273 363 Y CB 1.290 39.746 38.460 -0.006 0.000 1.138 363 Y HN 0.197 nan 8.280 nan 0.000 0.522 364 G N 0.854 109.724 108.800 0.116 0.000 2.705 364 G HA2 -0.222 3.739 3.960 0.002 0.000 0.686 364 G HA3 -0.222 3.739 3.960 0.002 0.000 0.686 364 G C 0.043 174.984 174.900 0.068 0.000 1.285 364 G CA -0.208 44.932 45.100 0.066 0.000 0.800 364 G HN 0.244 nan 8.290 nan 0.000 0.611 365 D N 0.296 120.719 120.400 0.038 0.000 2.158 365 D HA -0.129 4.513 4.640 0.002 0.000 0.197 365 D C 1.635 177.944 176.300 0.016 0.000 0.995 365 D CA 1.642 55.656 54.000 0.023 0.000 0.846 365 D CB 0.111 40.917 40.800 0.010 0.000 0.941 365 D HN 0.583 nan 8.370 nan 0.000 0.456 366 D N 0.423 120.834 120.400 0.018 0.000 2.269 366 D HA -0.084 4.557 4.640 0.002 0.000 0.208 366 D C 1.936 178.240 176.300 0.008 0.000 0.963 366 D CA 0.548 54.554 54.000 0.009 0.000 0.864 366 D CB 0.073 40.880 40.800 0.011 0.000 0.936 366 D HN 0.236 nan 8.370 nan 0.000 0.505 367 Q N 0.274 120.088 119.800 0.024 0.000 2.398 367 Q HA 0.068 4.409 4.340 0.002 0.000 0.204 367 Q C 0.280 176.261 176.000 -0.032 0.000 0.932 367 Q CA 0.173 55.981 55.803 0.009 0.000 0.916 367 Q CB 1.114 29.887 28.738 0.058 0.000 1.024 367 Q HN 0.120 nan 8.270 nan 0.000 0.504 368 V N 1.967 121.870 119.914 -0.018 0.000 2.439 368 V HA 0.245 4.366 4.120 0.002 0.000 0.282 368 V C -0.118 175.945 176.094 -0.052 0.000 1.039 368 V CA -0.578 61.698 62.300 -0.040 0.000 0.913 368 V CB 1.522 33.344 31.823 -0.002 0.000 0.983 368 V HN -0.047 nan 8.190 nan 0.000 0.460 369 K N 4.244 124.604 120.400 -0.066 0.000 2.413 369 K HA 0.641 4.963 4.320 0.002 0.000 0.257 369 K C -1.432 175.099 176.600 -0.115 0.000 0.946 369 K CA -0.339 55.880 56.287 -0.113 0.000 0.823 369 K CB 1.788 34.230 32.500 -0.096 0.000 1.109 369 K HN 0.407 nan 8.250 nan 0.000 0.427 370 V N 5.624 125.437 119.914 -0.170 0.000 2.435 370 V HA 0.450 4.571 4.120 0.002 0.000 0.290 370 V C -1.021 174.936 176.094 -0.229 0.000 1.030 370 V CA -0.653 61.593 62.300 -0.089 0.000 0.881 370 V CB 1.008 32.811 31.823 -0.032 0.000 0.983 370 V HN 0.663 nan 8.190 nan 0.000 0.445 371 Y N 3.532 123.847 120.300 0.024 0.000 2.377 371 Y HA 0.651 5.201 4.550 -0.001 0.000 0.339 371 Y C 0.339 176.268 175.900 0.049 0.000 1.011 371 Y CA -0.664 57.455 58.100 0.032 0.000 1.093 371 Y CB 1.753 40.233 38.460 0.033 0.000 1.201 371 Y HN 0.465 nan 8.280 nan 0.000 0.455 372 K N 1.159 121.663 120.400 0.173 0.000 2.477 372 K HA 0.716 5.037 4.320 0.002 0.000 0.255 372 K C -1.235 175.427 176.600 0.103 0.000 0.952 372 K CA -1.065 55.293 56.287 0.118 0.000 0.826 372 K CB 2.559 35.104 32.500 0.075 0.000 1.331 372 K HN 0.502 nan 8.250 nan 0.000 0.437 373 S N 0.577 116.327 115.700 0.083 0.000 2.548 373 S HA 0.491 4.962 4.470 0.002 0.000 0.276 373 S C -1.703 172.989 174.600 0.154 0.000 1.129 373 S CA -0.543 57.726 58.200 0.115 0.000 0.931 373 S CB 1.555 64.807 63.200 0.087 0.000 1.068 373 S HN 0.490 nan 8.310 nan 0.000 0.480 374 S N 3.957 119.771 115.700 0.191 0.000 2.594 374 S HA 0.892 5.363 4.470 0.002 0.000 0.296 374 S C -1.083 173.658 174.600 0.236 0.000 1.124 374 S CA -0.609 57.662 58.200 0.117 0.000 1.011 374 S CB 0.251 63.484 63.200 0.056 0.000 1.016 374 S HN 0.798 nan 8.310 nan 0.000 0.485 375 F N 0.332 120.292 119.950 0.018 0.000 2.923 375 F HA 0.737 5.266 4.527 0.002 0.000 0.323 375 F C -0.744 175.084 175.800 0.047 0.000 1.189 375 F CA -1.021 56.996 58.000 0.028 0.000 0.930 375 F CB 0.776 39.789 39.000 0.022 0.000 1.414 375 F HN 0.291 nan 8.300 nan 0.000 0.496 376 T N 1.505 116.160 114.554 0.168 0.000 2.829 376 T HA 0.687 5.038 4.350 0.002 0.000 0.282 376 T C -0.100 174.690 174.700 0.151 0.000 0.990 376 T CA -0.173 61.970 62.100 0.072 0.000 1.028 376 T CB 1.306 70.236 68.868 0.104 0.000 0.951 376 T HN 0.902 nan 8.240 nan 0.000 0.460 377 A N 3.879 126.750 122.820 0.085 0.000 2.524 377 A HA 0.185 4.506 4.320 0.002 0.000 0.250 377 A C 1.628 179.305 177.584 0.156 0.000 1.078 377 A CA -0.193 51.951 52.037 0.178 0.000 0.761 377 A CB -0.269 18.899 19.000 0.280 0.000 1.012 377 A HN 1.096 nan 8.150 nan 0.000 0.500 378 M N 3.134 122.837 119.600 0.171 0.000 2.149 378 M HA -0.183 4.298 4.480 0.002 0.000 0.261 378 M C 1.679 178.030 176.300 0.084 0.000 1.064 378 M CA 2.150 57.517 55.300 0.111 0.000 1.102 378 M CB -0.312 32.344 32.600 0.093 0.000 1.369 378 M HN 0.982 nan 8.290 nan 0.000 0.408 379 Y N 0.971 121.193 120.300 -0.130 0.000 2.151 379 Y HA -0.277 4.273 4.550 0.001 0.000 0.284 379 Y C 2.501 178.297 175.900 -0.174 0.000 1.166 379 Y CA 2.307 60.273 58.100 -0.223 0.000 1.163 379 Y CB -0.753 37.340 38.460 -0.611 0.000 0.974 379 Y HN 0.480 nan 8.280 nan 0.000 0.511 380 T N -2.808 111.607 114.554 -0.231 0.000 3.065 380 T HA 0.269 4.621 4.350 0.002 0.000 0.252 380 T C 1.929 176.608 174.700 -0.034 0.000 1.099 380 T CA 0.412 62.398 62.100 -0.189 0.000 1.063 380 T CB -0.495 68.387 68.868 0.024 0.000 0.948 380 T HN 0.290 nan 8.240 nan 0.000 0.506 381 A N 1.831 124.643 122.820 -0.015 0.000 2.067 381 A HA 0.156 4.477 4.320 0.002 0.000 0.219 381 A C 2.317 179.871 177.584 -0.049 0.000 1.158 381 A CA 1.407 53.445 52.037 0.002 0.000 0.661 381 A CB -0.807 18.214 19.000 0.035 0.000 0.801 381 A HN 0.922 nan 8.150 nan 0.000 0.452 382 V N -1.989 117.852 119.914 -0.123 0.000 3.633 382 V HA 0.201 4.323 4.120 0.002 0.000 0.283 382 V C 0.732 176.694 176.094 -0.219 0.000 1.305 382 V CA 0.827 63.006 62.300 -0.201 0.000 1.153 382 V CB -1.548 30.078 31.823 -0.329 0.000 0.950 382 V HN 0.571 nan 8.190 nan 0.000 0.432 383 T N -2.573 111.909 114.554 -0.120 0.000 2.841 383 T HA 0.427 4.778 4.350 0.002 0.000 0.276 383 T C 0.883 175.541 174.700 -0.070 0.000 1.003 383 T CA 0.396 62.463 62.100 -0.056 0.000 0.995 383 T CB 1.399 70.360 68.868 0.156 0.000 1.260 383 T HN 0.451 nan 8.240 nan 0.000 0.581 384 T N -1.790 112.666 114.554 -0.163 0.000 3.188 384 T HA 0.187 4.538 4.350 0.002 0.000 0.250 384 T C 0.172 174.645 174.700 -0.377 0.000 1.077 384 T CA -0.107 61.828 62.100 -0.276 0.000 0.967 384 T CB -0.541 68.119 68.868 -0.347 0.000 1.006 384 T HN 0.743 nan 8.240 nan 0.000 0.552 385 H N 1.644 120.754 119.070 0.065 0.000 2.386 385 H HA 0.364 4.922 4.556 0.002 0.000 0.232 385 H C -0.054 175.378 175.328 0.173 0.000 1.416 385 H CA -0.632 55.477 56.048 0.102 0.000 1.285 385 H CB 0.301 30.114 29.762 0.084 0.000 1.625 385 H HN 0.308 nan 8.280 nan 0.000 0.521 386 R N 1.312 121.913 120.500 0.168 0.000 2.537 386 R HA 0.152 4.493 4.340 0.002 0.000 0.280 386 R C 0.232 176.629 176.300 0.162 0.000 1.058 386 R CA 0.255 56.439 56.100 0.140 0.000 1.057 386 R CB 1.215 31.558 30.300 0.072 0.000 0.973 386 R HN 0.421 nan 8.270 nan 0.000 0.438 387 Q N 3.739 123.642 119.800 0.172 0.000 2.356 387 Q HA 0.378 4.719 4.340 0.002 0.000 0.270 387 Q C -2.423 173.630 176.000 0.088 0.000 1.058 387 Q CA -2.312 53.593 55.803 0.170 0.000 0.802 387 Q CB 2.485 31.400 28.738 0.295 0.000 1.303 387 Q HN 0.317 nan 8.270 nan 0.000 0.444 388 P HA 0.043 nan 4.420 nan 0.000 0.272 388 P C -0.917 176.296 177.300 -0.145 0.000 1.223 388 P CA -0.268 62.793 63.100 -0.065 0.000 0.784 388 P CB 0.893 32.567 31.700 -0.044 0.000 0.923 389 C N 4.427 123.504 119.300 -0.371 0.000 2.364 389 C HA 0.540 5.001 4.460 0.002 0.000 0.324 389 C C -0.317 174.391 174.990 -0.471 0.000 1.234 389 C CA -0.444 58.263 59.018 -0.518 0.000 1.417 389 C CB 0.119 27.204 27.740 -1.091 0.000 2.101 389 C HN 0.559 nan 8.230 nan 0.000 0.466 390 R N 5.587 125.960 120.500 -0.212 0.000 2.628 390 R HA 0.735 5.076 4.340 0.002 0.000 0.288 390 R C -1.110 175.170 176.300 -0.033 0.000 0.980 390 R CA -0.575 55.467 56.100 -0.097 0.000 0.891 390 R CB 2.082 32.358 30.300 -0.040 0.000 1.188 390 R HN 0.666 nan 8.270 nan 0.000 0.450 391 M N 1.676 121.264 119.600 -0.019 0.000 2.572 391 M HA 0.475 4.956 4.480 0.002 0.000 0.299 391 M C -0.892 175.452 176.300 0.073 0.000 1.205 391 M CA -0.756 54.518 55.300 -0.044 0.000 0.876 391 M CB 3.062 35.368 32.600 -0.490 0.000 1.728 391 M HN 0.338 nan 8.290 nan 0.000 0.458 392 K N 2.509 123.056 120.400 0.244 0.000 2.513 392 K HA 0.651 4.973 4.320 0.002 0.000 0.251 392 K C -2.196 174.621 176.600 0.362 0.000 0.939 392 K CA -0.528 55.922 56.287 0.273 0.000 0.793 392 K CB 1.985 34.630 32.500 0.242 0.000 1.241 392 K HN 0.744 nan 8.250 nan 0.000 0.431 393 L N 4.130 125.531 121.223 0.297 0.000 2.296 393 L HA 0.480 4.821 4.340 0.002 0.000 0.286 393 L C -0.742 176.226 176.870 0.164 0.000 1.023 393 L CA -1.211 53.740 54.840 0.184 0.000 0.812 393 L CB 1.937 44.066 42.059 0.115 0.000 1.223 393 L HN 0.352 nan 8.230 nan 0.000 0.421 394 V N 2.556 122.525 119.914 0.093 0.000 2.370 394 V HA 0.365 4.486 4.120 0.002 0.000 0.283 394 V C -0.213 175.878 176.094 -0.005 0.000 1.023 394 V CA -0.459 61.886 62.300 0.074 0.000 0.857 394 V CB 1.436 33.327 31.823 0.112 0.000 0.985 394 V HN 0.821 nan 8.190 nan 0.000 0.443 395 C N 4.712 124.007 119.300 -0.008 0.000 2.493 395 C HA 0.882 5.343 4.460 0.002 0.000 0.326 395 C C 0.073 174.989 174.990 -0.124 0.000 1.200 395 C CA -0.761 58.221 59.018 -0.061 0.000 1.739 395 C CB 1.525 29.279 27.740 0.024 0.000 2.300 395 C HN 0.801 nan 8.230 nan 0.000 0.500 396 V N 0.327 120.120 119.914 -0.202 0.000 2.823 396 V HA 1.052 5.173 4.120 0.002 0.000 0.312 396 V C 0.108 176.092 176.094 -0.183 0.000 1.072 396 V CA 0.526 62.659 62.300 -0.278 0.000 0.937 396 V CB 0.797 32.216 31.823 -0.673 0.000 1.013 396 V HN 2.004 nan 8.190 nan 0.000 0.430 397 G N 3.261 111.983 108.800 -0.130 0.000 2.782 397 G HA2 -0.092 3.870 3.960 0.002 0.000 0.228 397 G HA3 -0.092 3.870 3.960 0.002 0.000 0.228 397 G C 0.677 175.551 174.900 -0.043 0.000 1.372 397 G CA 0.461 45.519 45.100 -0.070 0.000 0.862 397 G HN 2.239 nan 8.290 nan 0.000 0.547 398 S N -0.590 115.095 115.700 -0.025 0.000 2.382 398 S HA -0.106 4.366 4.470 0.002 0.000 0.228 398 S C 1.742 176.335 174.600 -0.013 0.000 1.027 398 S CA 2.201 60.393 58.200 -0.013 0.000 0.991 398 S CB -0.292 62.904 63.200 -0.007 0.000 0.823 398 S HN 0.958 nan 8.310 nan 0.000 0.469 399 E N 1.397 121.584 120.200 -0.022 0.000 2.427 399 E HA 0.118 4.469 4.350 0.002 0.000 0.196 399 E C 0.122 176.701 176.600 -0.034 0.000 1.028 399 E CA 0.249 56.635 56.400 -0.024 0.000 0.864 399 E CB -0.915 28.769 29.700 -0.027 0.000 0.813 399 E HN 0.661 nan 8.360 nan 0.000 0.514 400 E N 0.583 120.759 120.200 -0.040 0.000 2.252 400 E HA -0.255 4.096 4.350 0.002 0.000 0.218 400 E C -0.490 176.056 176.600 -0.091 0.000 1.253 400 E CA 0.373 56.745 56.400 -0.045 0.000 0.705 400 E CB -1.164 28.535 29.700 -0.002 0.000 1.172 400 E HN 0.275 nan 8.360 nan 0.000 0.369 401 K N 1.109 121.446 120.400 -0.106 0.000 2.412 401 K HA 0.182 4.503 4.320 0.002 0.000 0.281 401 K C 0.221 176.728 176.600 -0.155 0.000 1.027 401 K CA -0.189 56.026 56.287 -0.119 0.000 0.989 401 K CB 0.483 32.920 32.500 -0.104 0.000 0.935 401 K HN 0.170 nan 8.250 nan 0.000 0.475 402 I N 5.452 125.908 120.570 -0.189 0.000 2.452 402 I HA -0.078 4.093 4.170 0.002 0.000 0.287 402 I C 1.173 177.199 176.117 -0.152 0.000 1.079 402 I CA -0.094 61.073 61.300 -0.221 0.000 1.387 402 I CB 0.988 38.758 38.000 -0.384 0.000 1.404 402 I HN 0.526 nan 8.210 nan 0.000 0.522 403 V N 2.591 122.431 119.914 -0.122 0.000 3.556 403 V HA 0.565 4.686 4.120 0.002 0.000 0.287 403 V C 0.553 176.621 176.094 -0.043 0.000 1.422 403 V CA 0.165 62.423 62.300 -0.069 0.000 1.038 403 V CB 0.175 31.963 31.823 -0.057 0.000 0.850 403 V HN 0.748 nan 8.190 nan 0.000 0.437 404 G N 0.232 108.987 108.800 -0.075 0.000 2.759 404 G HA2 0.725 4.686 3.960 0.002 0.000 0.297 404 G HA3 0.725 4.686 3.960 0.002 0.000 0.297 404 G C -1.663 173.046 174.900 -0.318 0.000 1.434 404 G CA -0.615 44.408 45.100 -0.129 0.000 0.980 404 G HN 0.169 nan 8.290 nan 0.000 0.531 405 I N 2.395 122.584 120.570 -0.635 0.000 2.478 405 I HA 0.426 4.597 4.170 0.002 0.000 0.287 405 I C -1.020 174.704 176.117 -0.654 0.000 1.042 405 I CA -0.814 60.174 61.300 -0.521 0.000 1.067 405 I CB 2.280 39.986 38.000 -0.490 0.000 1.233 405 I HN 0.420 nan 8.210 nan 0.000 0.431 406 H N 4.106 123.259 119.070 0.137 0.000 2.806 406 H HA 0.763 5.319 4.556 0.001 0.000 0.367 406 H C -0.423 175.062 175.328 0.262 0.000 1.136 406 H CA -0.878 55.266 56.048 0.159 0.000 1.178 406 H CB 2.607 32.440 29.762 0.117 0.000 1.718 406 H HN 0.790 nan 8.280 nan 0.000 0.540 407 G N 1.075 110.055 108.800 0.300 0.000 2.698 407 G HA2 0.506 4.468 3.960 0.002 0.000 0.293 407 G HA3 0.506 4.468 3.960 0.002 0.000 0.293 407 G C -1.719 173.256 174.900 0.126 0.000 1.437 407 G CA -0.631 44.599 45.100 0.218 0.000 0.852 407 G HN 0.575 nan 8.290 nan 0.000 0.499 408 I N 0.616 121.218 120.570 0.054 0.000 2.548 408 I HA 0.763 4.934 4.170 0.002 0.000 0.287 408 I C -0.181 175.914 176.117 -0.037 0.000 1.103 408 I CA -0.019 61.286 61.300 0.007 0.000 1.049 408 I CB 1.736 39.739 38.000 0.005 0.000 1.232 408 I HN 1.394 nan 8.210 nan 0.000 0.429 409 G N 5.053 113.826 108.800 -0.045 0.000 2.347 409 G HA2 0.182 4.143 3.960 0.002 0.000 0.303 409 G HA3 0.182 4.143 3.960 0.002 0.000 0.303 409 G C -1.333 173.570 174.900 0.005 0.000 1.481 409 G CA -1.012 44.063 45.100 -0.042 0.000 0.914 409 G HN 0.447 nan 8.290 nan 0.000 0.638 410 F N 1.182 121.161 119.950 0.048 0.000 2.623 410 F HA 0.332 4.859 4.527 0.001 0.000 0.383 410 F C 1.821 177.673 175.800 0.086 0.000 1.077 410 F CA 2.579 60.623 58.000 0.074 0.000 1.268 410 F CB 1.093 40.127 39.000 0.057 0.000 1.053 410 F HN 1.627 nan 8.300 nan 0.000 0.571 411 G N 2.614 111.582 108.800 0.280 0.000 2.254 411 G HA2 -0.288 3.673 3.960 0.002 0.000 0.225 411 G HA3 -0.288 3.673 3.960 0.002 0.000 0.225 411 G C 1.104 176.102 174.900 0.163 0.000 1.003 411 G CA 0.124 45.352 45.100 0.213 0.000 0.622 411 G HN 0.438 nan 8.290 nan 0.000 0.507 412 M N 2.118 121.789 119.600 0.118 0.000 2.202 412 M HA -0.009 4.472 4.480 0.002 0.000 0.262 412 M C 2.329 178.634 176.300 0.007 0.000 1.063 412 M CA 2.182 57.533 55.300 0.085 0.000 1.097 412 M CB -1.088 31.532 32.600 0.034 0.000 1.382 412 M HN 0.654 nan 8.290 nan 0.000 0.413 413 D N -0.229 120.127 120.400 -0.074 0.000 2.144 413 D HA -0.191 4.450 4.640 0.002 0.000 0.199 413 D C 1.370 177.670 176.300 0.000 0.000 0.984 413 D CA 1.160 55.059 54.000 -0.169 0.000 0.834 413 D CB -0.450 40.189 40.800 -0.268 0.000 0.955 413 D HN 0.318 nan 8.370 nan 0.000 0.465 414 E N 0.081 120.326 120.200 0.075 0.000 2.415 414 E HA 0.056 4.407 4.350 0.002 0.000 0.197 414 E C 2.255 178.901 176.600 0.076 0.000 1.007 414 E CA 0.170 56.620 56.400 0.083 0.000 0.890 414 E CB 0.048 29.808 29.700 0.100 0.000 0.891 414 E HN 0.597 nan 8.360 nan 0.000 0.496 415 M N -0.937 118.736 119.600 0.121 0.000 2.506 415 M HA 0.103 4.584 4.480 0.002 0.000 0.260 415 M C 1.835 178.252 176.300 0.195 0.000 1.104 415 M CA 0.766 56.166 55.300 0.166 0.000 1.112 415 M CB -0.013 32.776 32.600 0.315 0.000 1.401 415 M HN -0.027 nan 8.290 nan 0.000 0.473 416 L N 1.183 122.502 121.223 0.161 0.000 2.156 416 L HA -0.075 4.266 4.340 0.002 0.000 0.208 416 L C 2.615 179.533 176.870 0.079 0.000 1.095 416 L CA 1.787 56.723 54.840 0.161 0.000 0.770 416 L CB -0.720 41.381 42.059 0.071 0.000 0.914 416 L HN 0.454 nan 8.230 nan 0.000 0.439 417 Q N -0.393 119.415 119.800 0.014 0.000 2.061 417 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 417 Q C 2.129 178.092 176.000 -0.062 0.000 0.984 417 Q CA 2.229 58.020 55.803 -0.021 0.000 0.846 417 Q CB -0.907 27.816 28.738 -0.024 0.000 0.902 417 Q HN 0.497 nan 8.270 nan 0.000 0.421 418 G N -1.060 107.651 108.800 -0.147 0.000 2.418 418 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 418 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 418 G C 1.009 175.748 174.900 -0.267 0.000 1.158 418 G CA 0.804 45.751 45.100 -0.255 0.000 0.771 418 G HN 0.394 nan 8.290 nan 0.000 0.545 419 F N 1.775 121.645 119.950 -0.133 0.000 2.216 419 F HA 0.094 4.622 4.527 0.001 0.000 0.300 419 F C 2.954 178.711 175.800 -0.073 0.000 1.085 419 F CA 0.598 58.509 58.000 -0.149 0.000 1.326 419 F CB -0.451 38.411 39.000 -0.230 0.000 1.027 419 F HN 0.244 nan 8.300 nan 0.000 0.497 420 A N -0.259 122.613 122.820 0.087 0.000 1.969 420 A HA -0.073 4.248 4.320 0.002 0.000 0.218 420 A C 2.371 179.963 177.584 0.014 0.000 1.169 420 A CA 1.577 53.632 52.037 0.030 0.000 0.635 420 A CB -1.098 17.901 19.000 -0.002 0.000 0.810 420 A HN 0.174 nan 8.150 nan 0.000 0.445 421 V N -0.157 119.753 119.914 -0.007 0.000 2.307 421 V HA -0.233 3.888 4.120 0.002 0.000 0.245 421 V C 3.055 179.153 176.094 0.007 0.000 1.045 421 V CA 1.921 64.210 62.300 -0.019 0.000 1.024 421 V CB -1.193 30.602 31.823 -0.047 0.000 0.651 421 V HN 0.592 nan 8.190 nan 0.000 0.449 422 A N -0.371 122.468 122.820 0.032 0.000 1.972 422 A HA -0.186 4.135 4.320 0.002 0.000 0.219 422 A C 2.149 179.809 177.584 0.127 0.000 1.169 422 A CA 1.977 54.072 52.037 0.096 0.000 0.635 422 A CB -0.530 18.571 19.000 0.168 0.000 0.810 422 A HN 0.447 nan 8.150 nan 0.000 0.446 423 L N -0.429 120.863 121.223 0.115 0.000 2.027 423 L HA -0.081 4.261 4.340 0.002 0.000 0.206 423 L C 2.212 179.093 176.870 0.019 0.000 1.074 423 L CA 2.490 57.363 54.840 0.054 0.000 0.745 423 L CB -0.548 41.523 42.059 0.021 0.000 0.898 423 L HN 0.266 nan 8.230 nan 0.000 0.433 424 K N -0.664 119.742 120.400 0.010 0.000 2.103 424 K HA -0.128 4.193 4.320 0.002 0.000 0.207 424 K C 1.932 178.533 176.600 0.002 0.000 1.048 424 K CA 1.725 58.009 56.287 -0.004 0.000 0.930 424 K CB -0.270 32.221 32.500 -0.015 0.000 0.716 424 K HN 0.347 nan 8.250 nan 0.000 0.444 425 M N -0.976 118.632 119.600 0.013 0.000 2.686 425 M HA 0.066 4.547 4.480 0.002 0.000 0.246 425 M C 0.605 176.915 176.300 0.016 0.000 1.096 425 M CA 0.896 56.204 55.300 0.014 0.000 1.076 425 M CB 0.176 32.788 32.600 0.020 0.000 1.504 425 M HN 0.395 nan 8.290 nan 0.000 0.524 426 G N 1.151 109.959 108.800 0.013 0.000 2.171 426 G HA2 -0.169 3.792 3.960 0.002 0.000 0.238 426 G HA3 -0.169 3.792 3.960 0.002 0.000 0.238 426 G C 0.101 175.004 174.900 0.005 0.000 1.039 426 G CA -0.023 45.079 45.100 0.003 0.000 0.759 426 G HN 0.712 nan 8.290 nan 0.000 0.501 427 A N 0.072 122.909 122.820 0.028 0.000 2.531 427 A HA 0.673 4.994 4.320 0.002 0.000 0.236 427 A C 1.086 178.631 177.584 -0.066 0.000 1.062 427 A CA 1.407 53.469 52.037 0.042 0.000 0.760 427 A CB 0.257 19.371 19.000 0.190 0.000 0.995 427 A HN 1.969 nan 8.150 nan 0.000 0.501 428 T N -0.797 113.719 114.554 -0.064 0.000 2.949 428 T HA 0.489 4.840 4.350 0.002 0.000 0.287 428 T C 0.863 175.450 174.700 -0.189 0.000 1.034 428 T CA -0.350 61.678 62.100 -0.120 0.000 1.018 428 T CB 1.317 70.149 68.868 -0.061 0.000 1.135 428 T HN 0.540 nan 8.240 nan 0.000 0.532 429 K N 0.778 121.045 120.400 -0.222 0.000 2.152 429 K HA -0.055 4.266 4.320 0.002 0.000 0.206 429 K C 2.134 178.679 176.600 -0.092 0.000 1.048 429 K CA 1.696 57.826 56.287 -0.262 0.000 0.933 429 K CB -0.413 31.929 32.500 -0.264 0.000 0.721 429 K HN 0.682 nan 8.250 nan 0.000 0.447 430 K N 0.266 120.641 120.400 -0.042 0.000 2.103 430 K HA -0.182 4.139 4.320 0.002 0.000 0.207 430 K C 1.195 177.832 176.600 0.061 0.000 1.048 430 K CA 1.932 58.224 56.287 0.007 0.000 0.930 430 K CB -0.114 32.388 32.500 0.005 0.000 0.716 430 K HN 0.257 nan 8.250 nan 0.000 0.444 431 D N -0.186 120.270 120.400 0.093 0.000 2.144 431 D HA -0.148 4.494 4.640 0.002 0.000 0.199 431 D C 1.788 178.253 176.300 0.276 0.000 0.984 431 D CA 0.992 55.089 54.000 0.161 0.000 0.834 431 D CB -0.094 40.815 40.800 0.181 0.000 0.955 431 D HN 0.167 nan 8.370 nan 0.000 0.465 432 F N 1.818 121.771 119.950 0.005 0.000 2.098 432 F HA -0.097 4.430 4.527 -0.000 0.000 0.294 432 F C 2.196 178.009 175.800 0.021 0.000 1.107 432 F CA 0.736 58.757 58.000 0.036 0.000 1.234 432 F CB -0.711 38.298 39.000 0.016 0.000 1.002 432 F HN -0.155 nan 8.300 nan 0.000 0.472 433 D N -0.140 120.373 120.400 0.188 0.000 2.149 433 D HA -0.164 4.478 4.640 0.002 0.000 0.198 433 D C 1.608 177.944 176.300 0.061 0.000 0.990 433 D CA 1.071 55.122 54.000 0.086 0.000 0.839 433 D CB -0.569 40.250 40.800 0.032 0.000 0.948 433 D HN 0.182 nan 8.370 nan 0.000 0.460 434 N N -0.104 118.633 118.700 0.062 0.000 2.571 434 N HA -0.035 4.706 4.740 0.002 0.000 0.189 434 N C -0.195 175.333 175.510 0.029 0.000 1.154 434 N CA 0.420 53.493 53.050 0.039 0.000 0.907 434 N CB 0.086 38.594 38.487 0.036 0.000 0.977 434 N HN 0.091 nan 8.380 nan 0.000 0.449 435 T N 0.554 115.128 114.554 0.032 0.000 2.799 435 T HA 0.312 4.663 4.350 0.002 0.000 0.286 435 T C 0.454 175.157 174.700 0.006 0.000 0.973 435 T CA -0.561 61.541 62.100 0.004 0.000 1.035 435 T CB 2.267 71.120 68.868 -0.025 0.000 0.932 435 T HN -0.270 nan 8.240 nan 0.000 0.469 436 V N 3.101 123.014 119.914 -0.002 0.000 2.655 436 V HA 0.374 4.495 4.120 0.002 0.000 0.300 436 V C 0.955 177.052 176.094 0.005 0.000 1.044 436 V CA -0.531 61.769 62.300 0.000 0.000 1.095 436 V CB 0.493 32.313 31.823 -0.004 0.000 0.952 436 V HN 1.108 nan 8.190 nan 0.000 0.485 437 A N 6.053 128.882 122.820 0.014 0.000 2.366 437 A HA 0.628 4.949 4.320 0.002 0.000 0.249 437 A C -0.275 177.332 177.584 0.039 0.000 1.084 437 A CA -0.287 51.769 52.037 0.031 0.000 0.794 437 A CB 0.106 19.125 19.000 0.031 0.000 1.034 437 A HN 0.740 nan 8.150 nan 0.000 0.491 438 I N 0.874 121.477 120.570 0.056 0.000 2.362 438 I HA 0.312 4.483 4.170 0.002 0.000 0.289 438 I C -0.330 175.851 176.117 0.107 0.000 0.994 438 I CA -0.139 61.197 61.300 0.060 0.000 1.158 438 I CB 1.397 39.415 38.000 0.030 0.000 1.315 438 I HN 0.798 nan 8.210 nan 0.000 0.451 439 H N 7.108 126.176 119.070 -0.003 0.000 2.572 439 H HA 0.627 5.184 4.556 0.003 0.000 0.359 439 H C -2.487 172.842 175.328 0.000 0.000 1.134 439 H CA -1.823 54.221 56.048 -0.006 0.000 1.187 439 H CB 1.738 31.492 29.762 -0.013 0.000 1.597 439 H HN 0.313 nan 8.280 nan 0.000 0.524 440 P HA 0.289 nan 4.420 nan 0.000 0.297 440 P C -1.215 175.981 177.300 -0.173 0.000 1.331 440 P CA -0.620 62.139 63.100 -0.567 0.000 0.803 440 P CB 1.235 32.547 31.700 -0.647 0.000 0.929 441 T N -1.885 112.630 114.554 -0.065 0.000 2.865 441 T HA 0.660 5.011 4.350 0.002 0.000 0.294 441 T C 0.806 175.540 174.700 0.055 0.000 1.119 441 T CA -0.309 61.802 62.100 0.018 0.000 1.007 441 T CB 1.602 70.499 68.868 0.049 0.000 1.225 441 T HN 0.123 nan 8.240 nan 0.000 0.515 442 A N 0.496 123.400 122.820 0.140 0.000 1.930 442 A HA 0.429 4.750 4.320 0.002 0.000 0.215 442 A C 2.484 180.179 177.584 0.184 0.000 1.176 442 A CA 1.405 53.581 52.037 0.231 0.000 0.632 442 A CB -1.371 17.830 19.000 0.335 0.000 0.819 442 A HN 1.313 nan 8.150 nan 0.000 0.445 443 A N 1.080 124.029 122.820 0.214 0.000 1.972 443 A HA -0.170 4.151 4.320 0.002 0.000 0.219 443 A C 1.883 179.648 177.584 0.301 0.000 1.169 443 A CA 1.614 53.852 52.037 0.335 0.000 0.635 443 A CB -0.655 18.543 19.000 0.331 0.000 0.810 443 A HN 0.795 nan 8.150 nan 0.000 0.446 444 E N -0.179 120.117 120.200 0.159 0.000 2.265 444 E HA -0.216 4.135 4.350 0.002 0.000 0.196 444 E C 1.192 177.827 176.600 0.059 0.000 0.996 444 E CA 1.056 57.526 56.400 0.117 0.000 0.832 444 E CB -0.287 29.461 29.700 0.079 0.000 0.756 444 E HN 0.545 nan 8.360 nan 0.000 0.491 445 E N 0.526 120.704 120.200 -0.037 0.000 2.160 445 E HA -0.169 4.182 4.350 0.002 0.000 0.195 445 E C 1.617 178.165 176.600 -0.087 0.000 0.991 445 E CA 0.909 57.223 56.400 -0.143 0.000 0.810 445 E CB -0.314 29.233 29.700 -0.256 0.000 0.742 445 E HN 0.409 nan 8.360 nan 0.000 0.466 446 F N 0.246 120.207 119.950 0.017 0.000 2.365 446 F HA -0.105 4.425 4.527 0.005 0.000 0.300 446 F C 2.215 178.076 175.800 0.102 0.000 1.090 446 F CA 0.779 58.767 58.000 -0.021 0.000 1.408 446 F CB -0.083 38.694 39.000 -0.371 0.000 1.060 446 F HN -0.088 nan 8.300 nan 0.000 0.534 447 V N -3.527 116.537 119.914 0.251 0.000 3.578 447 V HA 0.204 4.325 4.120 0.002 0.000 0.290 447 V C 1.005 177.161 176.094 0.105 0.000 1.376 447 V CA 0.961 63.380 62.300 0.198 0.000 1.083 447 V CB -0.746 31.153 31.823 0.126 0.000 0.911 447 V HN 0.314 nan 8.190 nan 0.000 0.433 448 T N -3.215 111.377 114.554 0.064 0.000 3.200 448 T HA 0.477 4.828 4.350 0.002 0.000 0.284 448 T C 0.257 174.958 174.700 0.002 0.000 1.009 448 T CA -0.230 61.880 62.100 0.016 0.000 0.907 448 T CB -0.167 68.695 68.868 -0.011 0.000 1.120 448 T HN 0.298 nan 8.240 nan 0.000 0.534 449 M N 2.807 122.407 119.600 0.000 0.000 2.233 449 M HA 0.466 4.947 4.480 0.002 0.000 0.350 449 M C 0.541 176.836 176.300 -0.010 0.000 1.176 449 M CA -0.276 55.026 55.300 0.004 0.000 1.150 449 M CB 0.901 33.502 32.600 0.002 0.000 1.530 449 M HN 0.418 nan 8.290 nan 0.000 0.459 450 R N 0.000 120.566 120.500 0.110 0.000 2.786 450 R HA 0.000 4.341 4.340 0.002 0.000 0.208 450 R CA 0.000 56.197 56.100 0.161 0.000 0.921 450 R CB 0.000 30.351 30.300 0.086 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535