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 2c20_1_E DATA FIRST_RESID 2 DATA SEQUENCE NSILICGGAG YIGSHAVKKL VDEGLSVVVV DNLQTGHEDA ITEGAKFYNG DATA SEQUENCE DLRDKAFLRD VFTQENIEAV MHFAADSLVG VSMEKPLQYY NNNVYGALCL DATA SEQUENCE LEVMDEFKVD KFIFSSTAAT YGEVDVDLIT EETMTNPTNT YGETKLAIEK DATA SEQUENCE MLHWYSQASN LRYKIFRYFN VAGATPNGII GEDHRPETHL IPLVLQVALG DATA SEQUENCE QREKIMMFGD DYNTPDGTCI RDYIHVEDLV AAHFLGLKDL QNGGESDFYN DATA SEQUENCE LGNGNGFSVK EIVDAVREVT NHEIPAEVAP RRAGDPARLV ASSQKAKEKL DATA SEQUENCE GWDPRYVNVK TIIEHAWNWH QKQPNGYEK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.011 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.503 38.487 0.026 0.000 1.341 3 S N 1.943 117.647 115.700 0.006 0.000 2.549 3 S HA 0.621 5.092 4.470 0.001 0.000 0.280 3 S C -0.940 173.657 174.600 -0.005 0.000 1.109 3 S CA -0.581 57.614 58.200 -0.008 0.000 0.905 3 S CB 1.127 64.307 63.200 -0.033 0.000 1.081 3 S HN 0.434 nan 8.310 nan 0.000 0.477 4 I N 2.485 123.056 120.570 0.001 0.000 2.354 4 I HA 0.357 4.528 4.170 0.001 0.000 0.292 4 I C -0.990 175.123 176.117 -0.006 0.000 0.989 4 I CA -0.807 60.501 61.300 0.013 0.000 1.188 4 I CB 1.423 39.447 38.000 0.042 0.000 1.342 4 I HN 0.375 nan 8.210 nan 0.000 0.457 5 L N 8.629 129.835 121.223 -0.029 0.000 2.264 5 L HA 0.494 4.835 4.340 0.001 0.000 0.289 5 L C -0.536 176.339 176.870 0.009 0.000 1.044 5 L CA 0.103 54.912 54.840 -0.052 0.000 0.807 5 L CB 0.569 42.524 42.059 -0.173 0.000 1.192 5 L HN 0.375 nan 8.230 nan 0.000 0.425 6 I N 5.529 126.130 120.570 0.051 0.000 2.371 6 I HA 0.205 4.376 4.170 0.001 0.000 0.282 6 I C -0.505 175.687 176.117 0.124 0.000 1.031 6 I CA -0.495 60.877 61.300 0.120 0.000 1.180 6 I CB 0.734 38.825 38.000 0.152 0.000 1.336 6 I HN 0.539 nan 8.210 nan 0.000 0.467 7 C N 4.670 124.026 119.300 0.093 0.000 2.576 7 C HA 0.441 4.901 4.460 0.001 0.000 0.401 7 C C 1.474 176.520 174.990 0.094 0.000 1.314 7 C CA 0.298 59.350 59.018 0.056 0.000 1.855 7 C CB -0.428 27.277 27.740 -0.058 0.000 2.537 7 C HN 1.120 nan 8.230 nan 0.000 0.578 8 G N 3.115 111.967 108.800 0.086 0.000 2.149 8 G HA2 -0.153 3.808 3.960 0.001 0.000 0.235 8 G HA3 -0.153 3.808 3.960 0.001 0.000 0.235 8 G C 0.806 175.749 174.900 0.072 0.000 1.018 8 G CA 0.249 45.401 45.100 0.087 0.000 0.728 8 G HN 1.211 nan 8.290 nan 0.000 0.508 9 G N -0.545 108.286 108.800 0.052 0.000 2.776 9 G HA2 0.382 4.343 3.960 0.001 0.000 0.209 9 G HA3 0.382 4.343 3.960 0.001 0.000 0.209 9 G C 1.448 176.282 174.900 -0.109 0.000 1.145 9 G CA 1.695 46.782 45.100 -0.023 0.000 0.791 9 G HN 1.525 nan 8.290 nan 0.000 0.530 10 A N -0.060 122.687 122.820 -0.122 0.000 2.220 10 A HA 0.579 4.900 4.320 0.001 0.000 0.211 10 A C 1.606 179.110 177.584 -0.133 0.000 1.176 10 A CA 0.728 52.642 52.037 -0.205 0.000 0.834 10 A CB -0.003 18.822 19.000 -0.292 0.000 0.868 10 A HN 0.449 nan 8.150 nan 0.000 0.488 11 G N -2.139 106.633 108.800 -0.047 0.000 2.588 11 G HA2 0.279 4.240 3.960 0.001 0.000 0.278 11 G HA3 0.279 4.240 3.960 0.001 0.000 0.278 11 G C 0.697 175.680 174.900 0.138 0.000 1.307 11 G CA 0.083 45.226 45.100 0.072 0.000 1.016 11 G HN 0.163 nan 8.290 nan 0.000 0.503 12 Y N 0.046 120.403 120.300 0.095 0.000 2.006 12 Y HA -0.197 4.354 4.550 0.002 0.000 0.266 12 Y C 2.635 178.523 175.900 -0.019 0.000 1.133 12 Y CA 1.970 60.080 58.100 0.016 0.000 1.098 12 Y CB -0.597 37.862 38.460 -0.003 0.000 0.969 12 Y HN 0.291 nan 8.280 nan 0.000 0.482 13 I N -0.126 120.279 120.570 -0.275 0.000 2.353 13 I HA -0.167 4.003 4.170 0.001 0.000 0.248 13 I C 2.684 178.359 176.117 -0.736 0.000 1.119 13 I CA 1.112 62.029 61.300 -0.638 0.000 1.417 13 I CB -1.219 36.420 38.000 -0.600 0.000 1.078 13 I HN 0.368 nan 8.210 nan 0.000 0.421 14 G N 1.522 109.941 108.800 -0.634 0.000 2.476 14 G HA2 -0.336 3.625 3.960 0.001 0.000 0.218 14 G HA3 -0.336 3.625 3.960 0.001 0.000 0.218 14 G C 1.818 176.512 174.900 -0.343 0.000 1.164 14 G CA 1.394 46.155 45.100 -0.564 0.000 0.768 14 G HN 0.518 nan 8.290 nan 0.000 0.560 15 S N 0.183 115.746 115.700 -0.229 0.000 2.400 15 S HA -0.182 4.289 4.470 0.001 0.000 0.232 15 S C 2.018 176.432 174.600 -0.310 0.000 1.025 15 S CA 1.803 59.860 58.200 -0.238 0.000 0.993 15 S CB -0.601 62.463 63.200 -0.226 0.000 0.808 15 S HN 0.565 nan 8.310 nan 0.000 0.478 16 H N 1.452 120.336 119.070 -0.310 0.000 2.470 16 H HA 0.443 5.000 4.556 0.001 0.000 0.289 16 H C 2.422 177.602 175.328 -0.247 0.000 1.033 16 H CA 0.908 56.791 56.048 -0.275 0.000 1.331 16 H CB -0.397 29.168 29.762 -0.329 0.000 1.414 16 H HN 0.552 nan 8.280 nan 0.000 0.545 17 A N 0.327 123.019 122.820 -0.213 0.000 1.873 17 A HA -0.128 4.192 4.320 0.001 0.000 0.215 17 A C 2.468 180.003 177.584 -0.082 0.000 1.186 17 A CA 1.579 53.538 52.037 -0.130 0.000 0.616 17 A CB -0.848 18.080 19.000 -0.121 0.000 0.823 17 A HN 0.216 nan 8.150 nan 0.000 0.442 18 V N 0.710 120.559 119.914 -0.109 0.000 2.233 18 V HA -0.338 3.782 4.120 0.001 0.000 0.247 18 V C 2.594 178.628 176.094 -0.099 0.000 1.050 18 V CA 2.609 64.858 62.300 -0.086 0.000 1.010 18 V CB -0.823 30.941 31.823 -0.100 0.000 0.637 18 V HN 0.775 nan 8.190 nan 0.000 0.444 19 K N 0.739 121.056 120.400 -0.138 0.000 2.063 19 K HA -0.304 4.017 4.320 0.001 0.000 0.208 19 K C 2.169 178.704 176.600 -0.107 0.000 1.048 19 K CA 2.273 58.480 56.287 -0.132 0.000 0.928 19 K CB -0.246 32.145 32.500 -0.183 0.000 0.713 19 K HN 0.361 nan 8.250 nan 0.000 0.442 20 K N 0.841 121.181 120.400 -0.101 0.000 2.063 20 K HA -0.101 4.220 4.320 0.001 0.000 0.208 20 K C 1.861 178.381 176.600 -0.134 0.000 1.048 20 K CA 1.650 57.875 56.287 -0.103 0.000 0.928 20 K CB -0.118 32.336 32.500 -0.078 0.000 0.713 20 K HN 0.284 nan 8.250 nan 0.000 0.442 21 L N -0.241 120.917 121.223 -0.109 0.000 2.162 21 L HA -0.009 4.331 4.340 0.001 0.000 0.205 21 L C 2.104 178.921 176.870 -0.089 0.000 1.086 21 L CA 0.294 55.068 54.840 -0.111 0.000 0.778 21 L CB -0.257 41.765 42.059 -0.061 0.000 0.928 21 L HN -0.052 nan 8.230 nan 0.000 0.446 22 V N 0.033 119.903 119.914 -0.074 0.000 2.867 22 V HA -0.237 3.884 4.120 0.001 0.000 0.260 22 V C 1.930 177.983 176.094 -0.068 0.000 1.099 22 V CA 1.447 63.709 62.300 -0.063 0.000 1.122 22 V CB -0.599 31.188 31.823 -0.059 0.000 0.708 22 V HN 0.415 nan 8.190 nan 0.000 0.490 23 D N 0.485 120.834 120.400 -0.085 0.000 2.107 23 D HA -0.074 4.566 4.640 0.001 0.000 0.204 23 D C 1.682 177.929 176.300 -0.089 0.000 0.978 23 D CA 0.961 54.912 54.000 -0.082 0.000 0.852 23 D CB -0.328 40.420 40.800 -0.087 0.000 1.008 23 D HN 0.511 nan 8.370 nan 0.000 0.458 24 E N 1.110 121.234 120.200 -0.126 0.000 2.506 24 E HA 0.122 4.472 4.350 0.001 0.000 0.210 24 E C 1.020 177.567 176.600 -0.088 0.000 1.325 24 E CA 0.389 56.712 56.400 -0.127 0.000 1.273 24 E CB -1.010 28.561 29.700 -0.214 0.000 1.276 24 E HN 0.293 nan 8.360 nan 0.000 0.442 25 G N 1.271 110.032 108.800 -0.065 0.000 2.280 25 G HA2 -0.330 3.631 3.960 0.001 0.000 0.282 25 G HA3 -0.330 3.631 3.960 0.001 0.000 0.282 25 G C 0.334 175.212 174.900 -0.038 0.000 1.000 25 G CA 0.461 45.535 45.100 -0.044 0.000 0.751 25 G HN 0.406 nan 8.290 nan 0.000 0.515 26 L N 0.663 121.857 121.223 -0.048 0.000 2.380 26 L HA 0.412 4.753 4.340 0.001 0.000 0.273 26 L C 1.222 178.078 176.870 -0.023 0.000 1.138 26 L CA -0.086 54.735 54.840 -0.031 0.000 0.832 26 L CB 1.397 43.434 42.059 -0.036 0.000 1.124 26 L HN 0.241 nan 8.230 nan 0.000 0.454 27 S N 2.906 118.600 115.700 -0.011 0.000 2.505 27 S HA 0.413 4.884 4.470 0.001 0.000 0.276 27 S C -0.481 174.115 174.600 -0.006 0.000 1.274 27 S CA -0.572 57.622 58.200 -0.009 0.000 1.053 27 S CB 0.477 63.675 63.200 -0.004 0.000 0.919 27 S HN 0.347 nan 8.310 nan 0.000 0.490 28 V N 5.688 125.599 119.914 -0.006 0.000 2.656 28 V HA 0.576 4.697 4.120 0.001 0.000 0.307 28 V C -0.570 175.531 176.094 0.012 0.000 1.051 28 V CA -0.690 61.611 62.300 0.001 0.000 0.893 28 V CB 2.158 33.979 31.823 -0.003 0.000 0.999 28 V HN 0.789 nan 8.190 nan 0.000 0.426 29 V N 4.748 124.673 119.914 0.019 0.000 2.604 29 V HA 0.604 4.725 4.120 0.001 0.000 0.305 29 V C -0.579 175.564 176.094 0.081 0.000 1.043 29 V CA -0.627 61.706 62.300 0.056 0.000 0.888 29 V CB 2.242 34.078 31.823 0.023 0.000 0.995 29 V HN 0.590 nan 8.190 nan 0.000 0.429 30 V N 4.872 124.886 119.914 0.166 0.000 2.444 30 V HA 0.462 4.582 4.120 0.001 0.000 0.294 30 V C -0.330 175.967 176.094 0.338 0.000 1.022 30 V CA -0.633 61.793 62.300 0.210 0.000 0.850 30 V CB 1.967 33.907 31.823 0.194 0.000 0.992 30 V HN 0.585 nan 8.190 nan 0.000 0.426 31 V N 4.477 124.543 119.914 0.254 0.000 2.370 31 V HA 0.558 4.679 4.120 0.001 0.000 0.279 31 V C -0.456 175.823 176.094 0.309 0.000 1.029 31 V CA -0.106 62.381 62.300 0.312 0.000 0.870 31 V CB 1.503 33.453 31.823 0.212 0.000 0.984 31 V HN 0.911 nan 8.190 nan 0.000 0.451 32 D N 2.806 123.466 120.400 0.433 0.000 2.837 32 D HA 0.196 4.837 4.640 0.001 0.000 0.220 32 D C 0.352 176.806 176.300 0.257 0.000 1.236 32 D CA -0.402 53.777 54.000 0.300 0.000 0.838 32 D CB 2.132 43.052 40.800 0.200 0.000 1.647 32 D HN 0.668 nan 8.370 nan 0.000 0.486 33 N N 3.000 121.763 118.700 0.104 0.000 2.336 33 N HA 0.054 4.795 4.740 0.001 0.000 0.189 33 N C 0.795 176.327 175.510 0.037 0.000 1.113 33 N CA -0.121 52.948 53.050 0.032 0.000 0.858 33 N CB 0.437 38.918 38.487 -0.009 0.000 0.970 33 N HN 0.421 nan 8.380 nan 0.000 0.471 34 L N -0.843 120.400 121.223 0.034 0.000 4.429 34 L HA -0.319 4.021 4.340 0.001 0.000 0.422 34 L C 1.726 178.570 176.870 -0.044 0.000 1.149 34 L CA 0.577 55.403 54.840 -0.024 0.000 0.972 34 L CB -1.879 40.187 42.059 0.012 0.000 2.059 34 L HN 0.352 nan 8.230 nan 0.000 0.870 35 Q N 1.760 121.541 119.800 -0.032 0.000 2.077 35 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 35 Q C 1.780 177.752 176.000 -0.046 0.000 0.989 35 Q CA 3.112 58.898 55.803 -0.029 0.000 0.853 35 Q CB -0.127 28.596 28.738 -0.025 0.000 0.907 35 Q HN 0.724 nan 8.270 nan 0.000 0.418 36 T N -5.325 109.180 114.554 -0.082 0.000 3.080 36 T HA 0.475 4.826 4.350 0.001 0.000 0.280 36 T C 0.478 175.024 174.700 -0.256 0.000 0.926 36 T CA -0.060 61.980 62.100 -0.100 0.000 0.883 36 T CB 0.280 69.117 68.868 -0.052 0.000 1.194 36 T HN 0.281 nan 8.240 nan 0.000 0.541 37 G N 0.428 109.041 108.800 -0.312 0.000 2.552 37 G HA2 0.660 4.621 3.960 0.001 0.000 0.324 37 G HA3 0.660 4.621 3.960 0.001 0.000 0.324 37 G C -1.296 173.229 174.900 -0.624 0.000 1.217 37 G CA -0.741 44.058 45.100 -0.501 0.000 0.989 37 G HN 0.458 nan 8.290 nan 0.000 0.490 38 H N -0.551 118.410 119.070 -0.182 0.000 2.572 38 H HA 0.295 4.852 4.556 0.001 0.000 0.359 38 H C 0.338 175.415 175.328 -0.418 0.000 1.134 38 H CA -0.513 55.374 56.048 -0.269 0.000 1.187 38 H CB 2.967 32.541 29.762 -0.314 0.000 1.597 38 H HN 0.727 nan 8.280 nan 0.000 0.524 39 E N 1.144 121.202 120.200 -0.237 0.000 2.150 39 E HA -0.151 4.200 4.350 0.001 0.000 0.193 39 E C 0.311 176.727 176.600 -0.307 0.000 0.985 39 E CA 0.878 57.065 56.400 -0.355 0.000 0.814 39 E CB 0.281 29.864 29.700 -0.196 0.000 0.752 39 E HN 0.494 nan 8.360 nan 0.000 0.466 40 D N -0.077 120.167 120.400 -0.260 0.000 2.310 40 D HA -0.093 4.548 4.640 0.001 0.000 0.212 40 D C 1.368 177.450 176.300 -0.363 0.000 0.965 40 D CA 0.825 54.696 54.000 -0.214 0.000 0.879 40 D CB 0.005 40.793 40.800 -0.019 0.000 0.921 40 D HN 0.236 nan 8.370 nan 0.000 0.510 41 A N 0.124 122.537 122.820 -0.680 0.000 2.206 41 A HA 0.064 4.385 4.320 0.001 0.000 0.211 41 A C 1.098 178.499 177.584 -0.306 0.000 1.158 41 A CA -0.059 51.619 52.037 -0.600 0.000 0.761 41 A CB -0.233 18.368 19.000 -0.666 0.000 0.801 41 A HN 0.136 nan 8.150 nan 0.000 0.473 42 I N 2.130 122.527 120.570 -0.289 0.000 2.337 42 I HA 0.071 4.242 4.170 0.001 0.000 0.291 42 I C -0.057 175.977 176.117 -0.137 0.000 1.046 42 I CA -0.189 60.980 61.300 -0.218 0.000 1.324 42 I CB 1.182 39.019 38.000 -0.271 0.000 1.409 42 I HN 0.023 nan 8.210 nan 0.000 0.494 43 T N 5.405 119.888 114.554 -0.118 0.000 2.765 43 T HA -0.013 4.338 4.350 0.001 0.000 0.284 43 T C 0.389 175.051 174.700 -0.063 0.000 0.946 43 T CA -0.344 61.703 62.100 -0.087 0.000 1.185 43 T CB -0.074 68.738 68.868 -0.094 0.000 0.887 43 T HN 0.550 nan 8.240 nan 0.000 0.532 44 E N 1.662 121.832 120.200 -0.049 0.000 2.760 44 E HA 0.023 4.374 4.350 0.001 0.000 0.268 44 E C 1.415 177.995 176.600 -0.033 0.000 0.935 44 E CA 1.390 57.769 56.400 -0.035 0.000 0.960 44 E CB -0.132 29.552 29.700 -0.027 0.000 0.931 44 E HN 0.993 nan 8.360 nan 0.000 0.483 45 G N 2.544 111.328 108.800 -0.027 0.000 2.349 45 G HA2 -0.271 3.689 3.960 0.001 0.000 0.213 45 G HA3 -0.271 3.689 3.960 0.001 0.000 0.213 45 G C 0.142 175.028 174.900 -0.023 0.000 1.044 45 G CA 0.064 45.148 45.100 -0.026 0.000 0.633 45 G HN 0.926 nan 8.290 nan 0.000 0.506 46 A N 0.614 123.420 122.820 -0.022 0.000 2.409 46 A HA 0.666 4.986 4.320 0.001 0.000 0.267 46 A C 0.362 177.951 177.584 0.007 0.000 1.127 46 A CA 0.680 52.712 52.037 -0.009 0.000 0.795 46 A CB 0.612 19.604 19.000 -0.013 0.000 1.061 46 A HN 0.716 nan 8.150 nan 0.000 0.502 47 K N 2.296 122.697 120.400 0.002 0.000 2.379 47 K HA 0.298 4.619 4.320 0.001 0.000 0.284 47 K C -0.995 175.627 176.600 0.036 0.000 1.044 47 K CA 0.099 56.362 56.287 -0.039 0.000 0.974 47 K CB -0.029 32.414 32.500 -0.095 0.000 0.962 47 K HN 0.461 nan 8.250 nan 0.000 0.474 48 F N 5.721 125.571 119.950 -0.166 0.000 2.415 48 F HA 0.373 4.900 4.527 0.001 0.000 0.348 48 F C -1.486 174.207 175.800 -0.178 0.000 1.119 48 F CA -0.956 56.986 58.000 -0.097 0.000 1.069 48 F CB 0.538 39.499 39.000 -0.065 0.000 1.124 48 F HN 0.504 nan 8.300 nan 0.000 0.472 49 Y N 4.775 124.800 120.300 -0.459 0.000 2.328 49 Y HA 0.254 4.804 4.550 0.001 0.000 0.333 49 Y C 0.062 175.476 175.900 -0.810 0.000 0.958 49 Y CA -0.666 57.138 58.100 -0.493 0.000 1.167 49 Y CB 1.245 39.666 38.460 -0.064 0.000 1.151 49 Y HN 0.628 nan 8.280 nan 0.000 0.470 50 N N 2.393 120.552 118.700 -0.901 0.000 2.430 50 N HA 0.590 5.331 4.740 0.001 0.000 0.265 50 N C -0.179 175.046 175.510 -0.476 0.000 1.100 50 N CA 0.192 52.902 53.050 -0.567 0.000 0.961 50 N CB 0.484 38.766 38.487 -0.341 0.000 1.075 50 N HN 0.883 nan 8.380 nan 0.000 0.478 51 G N 1.679 110.179 108.800 -0.500 0.000 2.322 51 G HA2 0.060 4.020 3.960 0.001 0.000 0.295 51 G HA3 0.060 4.020 3.960 0.001 0.000 0.295 51 G C -2.116 172.511 174.900 -0.454 0.000 1.369 51 G CA -0.728 43.710 45.100 -1.103 0.000 0.821 51 G HN 0.490 nan 8.290 nan 0.000 0.536 52 D N -0.150 120.036 120.400 -0.357 0.000 2.192 52 D HA 0.361 5.001 4.640 0.001 0.000 0.246 52 D C 1.601 177.983 176.300 0.137 0.000 1.042 52 D CA -0.615 53.362 54.000 -0.037 0.000 0.847 52 D CB 2.094 42.870 40.800 -0.040 0.000 1.186 52 D HN 0.221 nan 8.370 nan 0.000 0.461 53 L N 2.794 124.097 121.223 0.134 0.000 2.189 53 L HA -0.147 4.194 4.340 0.001 0.000 0.214 53 L C 2.042 178.945 176.870 0.053 0.000 1.097 53 L CA 1.147 56.063 54.840 0.128 0.000 0.764 53 L CB -0.098 42.016 42.059 0.092 0.000 0.900 53 L HN 0.258 nan 8.230 nan 0.000 0.436 54 R N -0.852 119.662 120.500 0.023 0.000 2.334 54 R HA 0.003 4.344 4.340 0.001 0.000 0.220 54 R C 0.129 176.445 176.300 0.027 0.000 0.917 54 R CA -0.038 56.025 56.100 -0.061 0.000 1.073 54 R CB -0.010 30.293 30.300 0.005 0.000 1.056 54 R HN 0.048 nan 8.270 nan 0.000 0.506 55 D N 0.869 121.329 120.400 0.100 0.000 2.622 55 D HA 0.098 4.739 4.640 0.001 0.000 0.262 55 D C 0.425 176.835 176.300 0.183 0.000 1.189 55 D CA -0.133 53.954 54.000 0.144 0.000 0.985 55 D CB 0.415 41.302 40.800 0.145 0.000 0.994 55 D HN -0.121 nan 8.370 nan 0.000 0.513 56 K N 0.813 121.269 120.400 0.093 0.000 2.059 56 K HA -0.222 4.098 4.320 0.001 0.000 0.212 56 K C 1.978 178.619 176.600 0.067 0.000 1.050 56 K CA 1.634 57.955 56.287 0.056 0.000 0.927 56 K CB 0.023 32.536 32.500 0.022 0.000 0.714 56 K HN 0.362 nan 8.250 nan 0.000 0.447 57 A N 1.247 124.119 122.820 0.088 0.000 1.884 57 A HA -0.256 4.064 4.320 0.001 0.000 0.219 57 A C 2.070 179.705 177.584 0.084 0.000 1.197 57 A CA 1.959 54.045 52.037 0.082 0.000 0.637 57 A CB -0.978 18.076 19.000 0.090 0.000 0.827 57 A HN 0.487 nan 8.150 nan 0.000 0.450 58 F N -0.020 119.930 119.950 0.000 0.000 2.102 58 F HA -0.135 4.393 4.527 0.002 0.000 0.298 58 F C 1.923 177.694 175.800 -0.048 0.000 1.105 58 F CA 1.908 59.895 58.000 -0.022 0.000 1.239 58 F CB -0.231 38.759 39.000 -0.017 0.000 0.991 58 F HN 0.184 nan 8.300 nan 0.000 0.474 59 L N 0.417 121.437 121.223 -0.339 0.000 2.141 59 L HA -0.158 4.183 4.340 0.001 0.000 0.209 59 L C 2.753 179.486 176.870 -0.227 0.000 1.094 59 L CA 1.339 55.931 54.840 -0.413 0.000 0.763 59 L CB -0.481 41.560 42.059 -0.030 0.000 0.908 59 L HN 0.238 nan 8.230 nan 0.000 0.437 60 R N -0.107 120.325 120.500 -0.113 0.000 2.092 60 R HA -0.230 4.111 4.340 0.001 0.000 0.231 60 R C 1.876 178.120 176.300 -0.092 0.000 1.119 60 R CA 1.966 58.060 56.100 -0.010 0.000 0.970 60 R CB -0.149 30.199 30.300 0.080 0.000 0.864 60 R HN 0.308 nan 8.270 nan 0.000 0.440 61 D N -0.474 119.817 120.400 -0.181 0.000 2.144 61 D HA -0.125 4.516 4.640 0.001 0.000 0.199 61 D C 1.793 177.861 176.300 -0.387 0.000 0.984 61 D CA 1.130 55.009 54.000 -0.203 0.000 0.834 61 D CB 0.179 40.886 40.800 -0.156 0.000 0.955 61 D HN 0.070 nan 8.370 nan 0.000 0.465 62 V N -0.089 119.421 119.914 -0.674 0.000 2.255 62 V HA -0.245 3.876 4.120 0.001 0.000 0.247 62 V C 2.165 177.844 176.094 -0.692 0.000 1.051 62 V CA 1.601 63.325 62.300 -0.960 0.000 1.018 62 V CB -0.729 30.408 31.823 -1.143 0.000 0.641 62 V HN 0.202 nan 8.190 nan 0.000 0.445 63 F N 0.445 119.982 119.950 -0.688 0.000 2.186 63 F HA -0.151 4.376 4.527 0.001 0.000 0.299 63 F C 2.567 177.859 175.800 -0.847 0.000 1.090 63 F CA 1.840 59.295 58.000 -0.908 0.000 1.307 63 F CB -1.056 37.046 39.000 -1.497 0.000 1.019 63 F HN 0.064 nan 8.300 nan 0.000 0.489 64 T N 0.123 114.463 114.554 -0.357 0.000 2.555 64 T HA -0.287 4.064 4.350 0.001 0.000 0.264 64 T C 1.823 176.523 174.700 0.000 0.000 1.083 64 T CA 2.044 64.175 62.100 0.052 0.000 1.179 64 T CB -0.547 68.396 68.868 0.125 0.000 0.863 64 T HN 0.437 nan 8.240 nan 0.000 0.412 65 Q N 0.307 120.066 119.800 -0.069 0.000 2.392 65 Q HA 0.204 4.544 4.340 0.001 0.000 0.203 65 Q C 0.546 176.525 176.000 -0.035 0.000 0.917 65 Q CA 0.194 55.983 55.803 -0.022 0.000 0.939 65 Q CB 0.318 29.061 28.738 0.009 0.000 1.063 65 Q HN 0.398 nan 8.270 nan 0.000 0.516 66 E N 1.414 121.543 120.200 -0.119 0.000 2.561 66 E HA 0.277 4.628 4.350 0.001 0.000 0.254 66 E C -0.430 176.119 176.600 -0.085 0.000 1.213 66 E CA -0.635 55.705 56.400 -0.099 0.000 0.995 66 E CB 0.514 30.126 29.700 -0.148 0.000 1.233 66 E HN 0.032 nan 8.360 nan 0.000 0.556 67 N N 1.326 119.989 118.700 -0.061 0.000 2.851 67 N HA 0.223 4.963 4.740 0.001 0.000 0.248 67 N C -0.967 174.527 175.510 -0.028 0.000 1.221 67 N CA -0.294 52.746 53.050 -0.017 0.000 0.847 67 N CB 0.332 38.830 38.487 0.019 0.000 1.150 67 N HN 0.234 nan 8.380 nan 0.000 0.507 68 I N 1.684 122.219 120.570 -0.059 0.000 2.379 68 I HA 0.050 4.221 4.170 0.001 0.000 0.290 68 I C 1.728 177.890 176.117 0.075 0.000 1.063 68 I CA 0.165 61.432 61.300 -0.055 0.000 1.351 68 I CB 1.067 38.924 38.000 -0.238 0.000 1.410 68 I HN 0.544 nan 8.210 nan 0.000 0.505 69 E N 6.126 126.365 120.200 0.064 0.000 2.060 69 E HA 0.171 4.522 4.350 0.001 0.000 0.189 69 E C 0.368 177.041 176.600 0.123 0.000 0.974 69 E CA 0.541 56.998 56.400 0.095 0.000 0.808 69 E CB 0.517 30.262 29.700 0.075 0.000 0.768 69 E HN 0.722 nan 8.360 nan 0.000 0.453 70 A N 0.162 123.045 122.820 0.106 0.000 2.527 70 A HA 0.634 4.954 4.320 0.001 0.000 0.293 70 A C -1.448 176.188 177.584 0.087 0.000 1.117 70 A CA -0.684 51.426 52.037 0.122 0.000 0.723 70 A CB 2.399 21.467 19.000 0.114 0.000 1.313 70 A HN 0.062 nan 8.150 nan 0.000 0.411 71 V N 1.593 121.541 119.914 0.058 0.000 2.577 71 V HA 0.487 4.608 4.120 0.001 0.000 0.303 71 V C -0.508 175.447 176.094 -0.232 0.000 1.042 71 V CA -0.121 62.144 62.300 -0.058 0.000 0.872 71 V CB 1.622 33.435 31.823 -0.016 0.000 0.998 71 V HN 0.911 nan 8.190 nan 0.000 0.423 72 M N 4.187 123.700 119.600 -0.146 0.000 2.336 72 M HA 0.492 4.973 4.480 0.001 0.000 0.342 72 M C -0.674 175.479 176.300 -0.244 0.000 1.128 72 M CA -0.443 54.739 55.300 -0.198 0.000 1.016 72 M CB 1.452 34.073 32.600 0.034 0.000 1.665 72 M HN 0.779 nan 8.290 nan 0.000 0.445 73 H N 2.466 121.245 119.070 -0.486 0.000 2.685 73 H HA 0.384 4.941 4.556 0.001 0.000 0.307 73 H C -1.147 174.008 175.328 -0.288 0.000 1.017 73 H CA -0.492 55.429 56.048 -0.211 0.000 1.237 73 H CB 0.593 30.371 29.762 0.026 0.000 1.409 73 H HN 0.657 nan 8.280 nan 0.000 0.488 74 F N 3.379 123.387 119.950 0.098 0.000 2.698 74 F HA 0.344 4.872 4.527 0.001 0.000 0.304 74 F C 0.915 176.739 175.800 0.041 0.000 1.108 74 F CA -0.086 57.989 58.000 0.125 0.000 1.263 74 F CB 0.776 39.811 39.000 0.059 0.000 1.013 74 F HN 0.565 nan 8.300 nan 0.000 0.532 75 A N 1.157 123.927 122.820 -0.082 0.000 3.175 75 A HA 0.787 5.108 4.320 0.001 0.000 0.289 75 A C 0.182 177.814 177.584 0.079 0.000 1.429 75 A CA -0.140 51.851 52.037 -0.077 0.000 1.155 75 A CB -0.796 18.068 19.000 -0.227 0.000 1.169 75 A HN 0.157 nan 8.150 nan 0.000 0.574 76 A N 0.811 123.756 122.820 0.209 0.000 2.374 76 A HA 0.671 4.992 4.320 0.001 0.000 0.317 76 A C -0.803 176.836 177.584 0.091 0.000 1.094 76 A CA -0.687 51.488 52.037 0.230 0.000 0.765 76 A CB 0.716 19.945 19.000 0.382 0.000 1.268 76 A HN 0.430 nan 8.150 nan 0.000 0.438 77 D N 0.842 121.203 120.400 -0.065 0.000 2.424 77 D HA 0.337 4.978 4.640 0.001 0.000 0.244 77 D C 0.608 176.903 176.300 -0.008 0.000 1.134 77 D CA 0.683 54.519 54.000 -0.274 0.000 0.881 77 D CB 1.264 41.423 40.800 -1.068 0.000 1.191 77 D HN 0.336 nan 8.370 nan 0.000 0.445 78 S N 0.523 116.217 115.700 -0.011 0.000 2.632 78 S HA 0.160 4.631 4.470 0.001 0.000 0.237 78 S C 0.468 174.806 174.600 -0.435 0.000 1.037 78 S CA -0.344 57.676 58.200 -0.300 0.000 1.009 78 S CB 0.441 63.548 63.200 -0.154 0.000 0.974 78 S HN 0.286 nan 8.310 nan 0.000 0.544 79 L N 2.156 123.356 121.223 -0.038 0.000 2.270 79 L HA 0.357 4.698 4.340 0.001 0.000 0.286 79 L C 1.397 178.175 176.870 -0.153 0.000 1.059 79 L CA -0.418 54.367 54.840 -0.091 0.000 0.839 79 L CB 0.648 42.711 42.059 0.007 0.000 1.221 79 L HN -0.081 nan 8.230 nan 0.000 0.431 80 V N 3.294 123.114 119.914 -0.157 0.000 2.252 80 V HA -0.356 3.764 4.120 0.001 0.000 0.255 80 V C 2.408 178.431 176.094 -0.118 0.000 1.071 80 V CA 2.656 64.906 62.300 -0.083 0.000 1.050 80 V CB -1.018 30.808 31.823 0.003 0.000 0.654 80 V HN 1.073 nan 8.190 nan 0.000 0.448 81 G N -0.471 108.274 108.800 -0.092 0.000 2.514 81 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 81 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 81 G C 1.629 176.475 174.900 -0.090 0.000 1.198 81 G CA 1.440 46.495 45.100 -0.075 0.000 0.780 81 G HN 0.423 nan 8.290 nan 0.000 0.565 82 V N 1.911 121.771 119.914 -0.090 0.000 2.427 82 V HA -0.179 3.942 4.120 0.001 0.000 0.248 82 V C 3.223 179.179 176.094 -0.230 0.000 1.051 82 V CA 2.256 64.520 62.300 -0.060 0.000 1.048 82 V CB -0.514 31.369 31.823 0.100 0.000 0.666 82 V HN 0.632 nan 8.190 nan 0.000 0.456 83 S N -0.504 114.803 115.700 -0.655 0.000 2.442 83 S HA -0.194 4.277 4.470 0.001 0.000 0.236 83 S C 1.873 176.264 174.600 -0.349 0.000 1.007 83 S CA 1.312 58.909 58.200 -1.005 0.000 0.965 83 S CB -0.362 62.138 63.200 -1.166 0.000 0.773 83 S HN 0.383 nan 8.310 nan 0.000 0.504 84 M N 1.246 120.722 119.600 -0.207 0.000 2.349 84 M HA 0.207 4.688 4.480 0.001 0.000 0.266 84 M C 1.935 178.207 176.300 -0.046 0.000 1.076 84 M CA 1.061 56.307 55.300 -0.089 0.000 1.126 84 M CB -1.105 31.459 32.600 -0.060 0.000 1.392 84 M HN 0.463 nan 8.290 nan 0.000 0.440 85 E N -0.068 120.107 120.200 -0.042 0.000 2.166 85 E HA 0.019 4.369 4.350 0.001 0.000 0.192 85 E C 0.222 176.840 176.600 0.029 0.000 0.967 85 E CA 0.522 56.922 56.400 -0.000 0.000 0.840 85 E CB 0.463 30.167 29.700 0.007 0.000 0.795 85 E HN 0.206 nan 8.360 nan 0.000 0.470 86 K N 1.250 121.678 120.400 0.046 0.000 2.800 86 K HA 0.195 4.515 4.320 0.001 0.000 0.185 86 K C -2.368 174.328 176.600 0.160 0.000 1.082 86 K CA -1.378 54.975 56.287 0.111 0.000 0.978 86 K CB 1.357 33.951 32.500 0.157 0.000 1.364 86 K HN -0.007 nan 8.250 nan 0.000 0.592 87 P HA -0.137 nan 4.420 nan 0.000 0.215 87 P C 1.516 179.013 177.300 0.329 0.000 1.157 87 P CA 0.972 64.191 63.100 0.198 0.000 0.863 87 P CB 0.186 31.993 31.700 0.178 0.000 0.787 88 L N -0.591 120.777 121.223 0.241 0.000 2.043 88 L HA -0.236 4.105 4.340 0.001 0.000 0.212 88 L C 2.899 179.912 176.870 0.239 0.000 1.075 88 L CA 1.761 56.732 54.840 0.219 0.000 0.752 88 L CB -1.391 40.732 42.059 0.107 0.000 0.891 88 L HN 0.027 nan 8.230 nan 0.000 0.432 89 Q N -0.979 118.953 119.800 0.220 0.000 2.096 89 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 89 Q C 2.226 178.351 176.000 0.208 0.000 0.982 89 Q CA 1.892 57.812 55.803 0.195 0.000 0.850 89 Q CB -0.246 28.597 28.738 0.175 0.000 0.901 89 Q HN 0.448 nan 8.270 nan 0.000 0.422 90 Y N -0.851 119.521 120.300 0.120 0.000 2.145 90 Y HA -0.261 4.290 4.550 0.001 0.000 0.286 90 Y C 2.009 177.957 175.900 0.080 0.000 1.145 90 Y CA 1.407 59.559 58.100 0.087 0.000 1.148 90 Y CB -0.505 37.984 38.460 0.049 0.000 0.981 90 Y HN 0.150 nan 8.280 nan 0.000 0.507 91 Y N 0.013 120.452 120.300 0.231 0.000 2.207 91 Y HA -0.291 4.260 4.550 0.001 0.000 0.287 91 Y C 2.585 178.572 175.900 0.144 0.000 1.156 91 Y CA 1.748 59.940 58.100 0.154 0.000 1.182 91 Y CB -0.524 38.000 38.460 0.106 0.000 0.979 91 Y HN 0.182 nan 8.280 nan 0.000 0.521 92 N N 0.432 119.305 118.700 0.288 0.000 2.051 92 N HA -0.216 4.525 4.740 0.001 0.000 0.192 92 N C 1.736 177.388 175.510 0.237 0.000 1.049 92 N CA 1.612 54.808 53.050 0.243 0.000 0.845 92 N CB -0.566 38.023 38.487 0.171 0.000 1.031 92 N HN 0.333 nan 8.380 nan 0.000 0.425 93 N N 0.638 119.422 118.700 0.139 0.000 2.120 93 N HA -0.089 4.652 4.740 0.001 0.000 0.188 93 N C 1.161 176.735 175.510 0.107 0.000 1.024 93 N CA 1.568 54.669 53.050 0.084 0.000 0.852 93 N CB -0.115 38.354 38.487 -0.031 0.000 1.003 93 N HN 0.234 nan 8.380 nan 0.000 0.424 94 N N -1.038 117.725 118.700 0.106 0.000 2.349 94 N HA 0.043 4.784 4.740 0.001 0.000 0.180 94 N C 1.564 177.152 175.510 0.129 0.000 1.024 94 N CA 0.736 53.867 53.050 0.135 0.000 0.869 94 N CB -0.201 38.354 38.487 0.114 0.000 1.022 94 N HN 0.052 nan 8.380 nan 0.000 0.433 95 V N 0.262 120.260 119.914 0.140 0.000 2.300 95 V HA -0.114 4.007 4.120 0.001 0.000 0.241 95 V C 1.929 178.127 176.094 0.173 0.000 1.034 95 V CA 1.012 63.394 62.300 0.137 0.000 1.021 95 V CB -0.724 31.231 31.823 0.219 0.000 0.662 95 V HN 0.177 nan 8.190 nan 0.000 0.458 96 Y N 2.326 122.678 120.300 0.087 0.000 2.207 96 Y HA -0.130 4.421 4.550 0.001 0.000 0.287 96 Y C 2.287 178.226 175.900 0.066 0.000 1.156 96 Y CA 1.331 59.469 58.100 0.062 0.000 1.182 96 Y CB -0.956 37.544 38.460 0.068 0.000 0.979 96 Y HN 0.193 nan 8.280 nan 0.000 0.521 97 G N -0.179 108.648 108.800 0.045 0.000 2.491 97 G HA2 -0.337 3.624 3.960 0.001 0.000 0.218 97 G HA3 -0.337 3.624 3.960 0.001 0.000 0.218 97 G C 1.878 176.790 174.900 0.021 0.000 1.180 97 G CA 1.454 46.554 45.100 -0.001 0.000 0.774 97 G HN 0.603 nan 8.290 nan 0.000 0.562 98 A N 0.291 123.152 122.820 0.069 0.000 1.873 98 A HA 0.111 4.431 4.320 0.001 0.000 0.215 98 A C 2.379 179.914 177.584 -0.082 0.000 1.186 98 A CA 1.733 53.789 52.037 0.032 0.000 0.616 98 A CB -0.528 18.389 19.000 -0.138 0.000 0.823 98 A HN 0.502 nan 8.150 nan 0.000 0.442 99 L N 0.187 121.343 121.223 -0.112 0.000 1.990 99 L HA -0.231 4.110 4.340 0.001 0.000 0.213 99 L C 2.492 179.251 176.870 -0.185 0.000 1.072 99 L CA 2.341 57.096 54.840 -0.141 0.000 0.755 99 L CB -1.143 40.890 42.059 -0.044 0.000 0.889 99 L HN 0.478 nan 8.230 nan 0.000 0.432 100 C N -0.838 118.299 119.300 -0.273 0.000 2.376 100 C HA -0.218 4.243 4.460 0.001 0.000 0.275 100 C C 2.719 177.625 174.990 -0.139 0.000 1.200 100 C CA 1.132 59.992 59.018 -0.264 0.000 1.756 100 C CB -1.389 26.122 27.740 -0.382 0.000 2.050 100 C HN 0.736 nan 8.230 nan 0.000 0.460 101 L N 0.671 121.859 121.223 -0.058 0.000 2.013 101 L HA -0.168 4.173 4.340 0.001 0.000 0.212 101 L C 2.289 179.128 176.870 -0.052 0.000 1.073 101 L CA 1.937 56.796 54.840 0.032 0.000 0.753 101 L CB -0.803 41.380 42.059 0.207 0.000 0.890 101 L HN 0.353 nan 8.230 nan 0.000 0.432 102 L N -0.767 120.377 121.223 -0.131 0.000 2.093 102 L HA -0.187 4.154 4.340 0.001 0.000 0.208 102 L C 2.510 179.170 176.870 -0.350 0.000 1.085 102 L CA 1.378 56.042 54.840 -0.293 0.000 0.755 102 L CB -0.658 41.108 42.059 -0.488 0.000 0.904 102 L HN 0.370 nan 8.230 nan 0.000 0.435 103 E N -0.420 119.619 120.200 -0.269 0.000 2.153 103 E HA -0.171 4.180 4.350 0.001 0.000 0.194 103 E C 2.209 178.704 176.600 -0.174 0.000 0.988 103 E CA 1.176 57.447 56.400 -0.215 0.000 0.811 103 E CB -0.007 29.606 29.700 -0.144 0.000 0.746 103 E HN 0.341 nan 8.360 nan 0.000 0.466 104 V N 1.032 120.833 119.914 -0.189 0.000 2.379 104 V HA -0.186 3.935 4.120 0.001 0.000 0.243 104 V C 2.275 178.163 176.094 -0.343 0.000 1.035 104 V CA 1.201 63.373 62.300 -0.214 0.000 1.035 104 V CB -0.363 31.311 31.823 -0.249 0.000 0.673 104 V HN 0.253 nan 8.190 nan 0.000 0.457 105 M N 0.241 119.579 119.600 -0.437 0.000 2.108 105 M HA -0.296 4.185 4.480 0.001 0.000 0.257 105 M C 2.002 178.256 176.300 -0.076 0.000 1.071 105 M CA 2.489 57.602 55.300 -0.312 0.000 1.093 105 M CB -0.638 31.928 32.600 -0.058 0.000 1.345 105 M HN 0.396 nan 8.290 nan 0.000 0.403 106 D N 0.021 120.359 120.400 -0.104 0.000 2.178 106 D HA -0.148 4.493 4.640 0.001 0.000 0.202 106 D C 1.668 177.953 176.300 -0.024 0.000 0.974 106 D CA 1.200 55.193 54.000 -0.011 0.000 0.841 106 D CB 0.133 40.868 40.800 -0.108 0.000 0.953 106 D HN 0.377 nan 8.370 nan 0.000 0.478 107 E N -1.222 118.936 120.200 -0.070 0.000 2.153 107 E HA -0.125 4.225 4.350 0.001 0.000 0.194 107 E C 0.913 177.307 176.600 -0.344 0.000 0.988 107 E CA 0.693 56.983 56.400 -0.182 0.000 0.811 107 E CB -0.010 29.581 29.700 -0.181 0.000 0.746 107 E HN 0.400 nan 8.360 nan 0.000 0.466 108 F N 0.297 120.179 119.950 -0.114 0.000 2.653 108 F HA 0.187 4.715 4.527 0.001 0.000 0.304 108 F C 0.119 175.928 175.800 0.015 0.000 1.092 108 F CA -0.259 57.718 58.000 -0.038 0.000 1.279 108 F CB 0.601 39.588 39.000 -0.021 0.000 1.044 108 F HN -0.315 nan 8.300 nan 0.000 0.564 109 K N 0.467 120.939 120.400 0.121 0.000 3.177 109 K HA -0.175 4.146 4.320 0.001 0.000 0.266 109 K C -0.431 176.270 176.600 0.168 0.000 0.937 109 K CA 0.171 56.534 56.287 0.126 0.000 0.702 109 K CB -2.318 30.229 32.500 0.078 0.000 1.365 109 K HN 0.096 nan 8.250 nan 0.000 0.466 110 V N 2.050 122.088 119.914 0.206 0.000 2.508 110 V HA 0.020 4.140 4.120 0.001 0.000 0.281 110 V C 1.225 177.455 176.094 0.227 0.000 1.041 110 V CA 0.300 62.740 62.300 0.232 0.000 1.016 110 V CB 1.228 33.234 31.823 0.305 0.000 0.984 110 V HN 0.394 nan 8.190 nan 0.000 0.478 111 D N 2.446 122.961 120.400 0.192 0.000 2.571 111 D HA 0.206 4.847 4.640 0.001 0.000 0.239 111 D C -0.018 176.387 176.300 0.175 0.000 1.267 111 D CA -0.343 53.756 54.000 0.165 0.000 0.823 111 D CB 0.259 41.117 40.800 0.097 0.000 1.056 111 D HN 0.455 nan 8.370 nan 0.000 0.494 112 K N 0.218 120.752 120.400 0.222 0.000 2.443 112 K HA 0.524 4.845 4.320 0.001 0.000 0.252 112 K C -1.817 174.979 176.600 0.327 0.000 0.933 112 K CA -0.783 55.643 56.287 0.231 0.000 0.792 112 K CB 2.182 34.783 32.500 0.167 0.000 1.185 112 K HN 0.025 nan 8.250 nan 0.000 0.425 113 F N 4.266 124.325 119.950 0.182 0.000 2.573 113 F HA 0.459 4.987 4.527 0.001 0.000 0.316 113 F C -1.272 174.664 175.800 0.226 0.000 1.148 113 F CA -0.967 57.155 58.000 0.204 0.000 0.940 113 F CB 1.015 40.136 39.000 0.200 0.000 1.214 113 F HN 0.275 nan 8.300 nan 0.000 0.448 114 I N 6.907 127.519 120.570 0.070 0.000 2.355 114 I HA 0.257 4.427 4.170 0.001 0.000 0.288 114 I C -1.060 175.155 176.117 0.164 0.000 0.999 114 I CA -0.622 60.803 61.300 0.208 0.000 1.163 114 I CB 1.153 39.269 38.000 0.194 0.000 1.316 114 I HN 0.446 nan 8.210 nan 0.000 0.454 115 F N 5.361 125.450 119.950 0.232 0.000 2.444 115 F HA 0.389 4.917 4.527 0.001 0.000 0.342 115 F C 0.473 176.392 175.800 0.198 0.000 1.121 115 F CA -0.583 57.546 58.000 0.215 0.000 0.997 115 F CB 1.677 40.873 39.000 0.326 0.000 1.130 115 F HN 0.341 nan 8.300 nan 0.000 0.454 116 S N 4.789 120.235 115.700 -0.424 0.000 2.681 116 S HA 0.235 4.706 4.470 0.001 0.000 0.313 116 S C 0.328 174.511 174.600 -0.696 0.000 1.137 116 S CA -0.127 57.970 58.200 -0.172 0.000 1.045 116 S CB -0.211 63.049 63.200 0.100 0.000 1.208 116 S HN 0.821 nan 8.310 nan 0.000 0.523 117 S N 2.920 118.217 115.700 -0.671 0.000 2.298 117 S HA 0.627 5.098 4.470 0.001 0.000 0.245 117 S C 0.416 174.716 174.600 -0.501 0.000 1.230 117 S CA -0.204 57.621 58.200 -0.626 0.000 1.009 117 S CB 0.952 63.975 63.200 -0.295 0.000 1.019 117 S HN 0.663 nan 8.310 nan 0.000 0.459 118 T N -1.395 112.901 114.554 -0.429 0.000 2.821 118 T HA 0.612 4.963 4.350 0.001 0.000 0.306 118 T C -0.233 174.227 174.700 -0.400 0.000 1.313 118 T CA 0.018 61.842 62.100 -0.461 0.000 1.012 118 T CB 1.083 69.792 68.868 -0.266 0.000 1.298 118 T HN 0.669 nan 8.240 nan 0.000 0.502 119 A N 1.177 123.713 122.820 -0.473 0.000 2.251 119 A HA 0.577 4.897 4.320 0.001 0.000 0.209 119 A C 2.125 179.606 177.584 -0.171 0.000 1.187 119 A CA 1.064 52.845 52.037 -0.427 0.000 0.823 119 A CB -0.736 17.603 19.000 -1.102 0.000 0.846 119 A HN 1.058 nan 8.150 nan 0.000 0.486 120 A N -0.717 122.047 122.820 -0.094 0.000 1.969 120 A HA -0.060 4.261 4.320 0.001 0.000 0.218 120 A C 2.128 179.689 177.584 -0.040 0.000 1.169 120 A CA 2.067 54.152 52.037 0.080 0.000 0.635 120 A CB -1.134 17.947 19.000 0.136 0.000 0.810 120 A HN 0.355 nan 8.150 nan 0.000 0.445 121 T N -0.815 113.611 114.554 -0.213 0.000 2.736 121 T HA -0.276 4.075 4.350 0.001 0.000 0.265 121 T C 1.474 176.014 174.700 -0.267 0.000 1.031 121 T CA 2.409 64.322 62.100 -0.312 0.000 1.155 121 T CB -0.545 68.027 68.868 -0.495 0.000 0.849 121 T HN 0.669 nan 8.240 nan 0.000 0.471 122 Y N 0.779 121.062 120.300 -0.028 0.000 2.516 122 Y HA 0.266 4.817 4.550 0.001 0.000 0.291 122 Y C 2.028 177.954 175.900 0.043 0.000 1.131 122 Y CA 0.193 58.304 58.100 0.018 0.000 1.281 122 Y CB -0.705 37.787 38.460 0.055 0.000 1.013 122 Y HN 0.425 nan 8.280 nan 0.000 0.554 123 G N 0.653 109.561 108.800 0.180 0.000 2.574 123 G HA2 -0.339 3.621 3.960 0.001 0.000 0.286 123 G HA3 -0.339 3.621 3.960 0.001 0.000 0.286 123 G C -0.283 174.710 174.900 0.155 0.000 1.212 123 G CA -0.009 45.172 45.100 0.135 0.000 0.979 123 G HN 0.320 nan 8.290 nan 0.000 0.557 124 E N 0.187 120.452 120.200 0.109 0.000 2.194 124 E HA 0.467 4.818 4.350 0.001 0.000 0.284 124 E C 0.295 176.948 176.600 0.088 0.000 1.035 124 E CA -0.464 55.989 56.400 0.090 0.000 0.836 124 E CB 1.447 31.185 29.700 0.064 0.000 1.070 124 E HN 0.520 nan 8.360 nan 0.000 0.401 125 V N 2.370 122.332 119.914 0.081 0.000 2.966 125 V HA 0.129 4.250 4.120 0.001 0.000 0.317 125 V C 0.864 176.980 176.094 0.038 0.000 1.070 125 V CA -0.542 61.795 62.300 0.062 0.000 1.008 125 V CB 1.633 33.483 31.823 0.045 0.000 1.070 125 V HN 0.806 nan 8.190 nan 0.000 0.457 126 D N -0.065 120.352 120.400 0.028 0.000 2.433 126 D HA 0.087 4.728 4.640 0.001 0.000 0.211 126 D C 0.224 176.531 176.300 0.012 0.000 1.114 126 D CA 0.156 54.169 54.000 0.021 0.000 0.837 126 D CB 1.412 42.226 40.800 0.024 0.000 0.984 126 D HN 0.273 nan 8.370 nan 0.000 0.505 127 V N 0.569 120.485 119.914 0.004 0.000 3.093 127 V HA 0.166 4.287 4.120 0.001 0.000 0.320 127 V C 0.441 176.529 176.094 -0.009 0.000 1.093 127 V CA -0.319 61.979 62.300 -0.004 0.000 1.016 127 V CB 2.220 34.036 31.823 -0.013 0.000 1.096 127 V HN -0.237 nan 8.190 nan 0.000 0.452 128 D N 0.876 121.271 120.400 -0.009 0.000 2.137 128 D HA 0.098 4.739 4.640 0.001 0.000 0.202 128 D C 0.042 176.332 176.300 -0.017 0.000 0.970 128 D CA 1.154 55.147 54.000 -0.012 0.000 0.837 128 D CB 0.194 40.990 40.800 -0.007 0.000 0.981 128 D HN 0.243 nan 8.370 nan 0.000 0.475 129 L N 0.741 121.955 121.223 -0.015 0.000 2.381 129 L HA 0.406 4.747 4.340 0.001 0.000 0.274 129 L C -1.063 175.786 176.870 -0.035 0.000 0.988 129 L CA -0.556 54.277 54.840 -0.012 0.000 0.824 129 L CB 1.582 43.641 42.059 -0.001 0.000 1.263 129 L HN -0.152 nan 8.230 nan 0.000 0.410 130 I N 4.791 125.330 120.570 -0.052 0.000 2.363 130 I HA 0.235 4.406 4.170 0.001 0.000 0.292 130 I C 0.772 176.781 176.117 -0.179 0.000 1.075 130 I CA -0.117 61.075 61.300 -0.180 0.000 1.333 130 I CB 0.591 38.401 38.000 -0.316 0.000 1.415 130 I HN 0.759 nan 8.210 nan 0.000 0.502 131 T N 0.822 115.291 114.554 -0.141 0.000 2.884 131 T HA 0.297 4.648 4.350 0.001 0.000 0.277 131 T C 0.818 175.494 174.700 -0.040 0.000 0.976 131 T CA -0.634 61.425 62.100 -0.067 0.000 0.956 131 T CB 1.459 70.313 68.868 -0.023 0.000 1.113 131 T HN 0.509 nan 8.240 nan 0.000 0.554 132 E N 0.050 120.274 120.200 0.039 0.000 2.409 132 E HA -0.042 4.309 4.350 0.001 0.000 0.198 132 E C 1.928 178.672 176.600 0.239 0.000 1.024 132 E CA 0.548 57.053 56.400 0.175 0.000 0.861 132 E CB -0.065 29.584 29.700 -0.085 0.000 0.788 132 E HN 0.590 nan 8.360 nan 0.000 0.521 133 E N 0.234 120.505 120.200 0.118 0.000 2.338 133 E HA -0.048 4.303 4.350 0.001 0.000 0.197 133 E C 0.270 176.941 176.600 0.119 0.000 1.007 133 E CA 0.565 57.026 56.400 0.102 0.000 0.849 133 E CB -0.306 29.423 29.700 0.048 0.000 0.774 133 E HN 0.136 nan 8.360 nan 0.000 0.506 134 T N 3.580 118.215 114.554 0.135 0.000 2.853 134 T HA 0.033 4.384 4.350 0.001 0.000 0.298 134 T C 0.632 175.470 174.700 0.230 0.000 0.978 134 T CA -0.184 61.996 62.100 0.135 0.000 1.152 134 T CB 0.453 69.322 68.868 0.002 0.000 0.914 134 T HN 0.154 nan 8.240 nan 0.000 0.539 135 M N 4.285 123.970 119.600 0.142 0.000 2.243 135 M HA -0.011 4.470 4.480 0.001 0.000 0.365 135 M C 0.191 176.583 176.300 0.154 0.000 1.327 135 M CA 0.249 55.613 55.300 0.107 0.000 0.918 135 M CB 0.047 32.688 32.600 0.070 0.000 1.894 135 M HN 0.730 nan 8.290 nan 0.000 0.473 136 T N 2.624 117.204 114.554 0.044 0.000 2.837 136 T HA 0.497 4.848 4.350 0.001 0.000 0.285 136 T C -0.424 174.256 174.700 -0.033 0.000 0.984 136 T CA -0.822 61.250 62.100 -0.046 0.000 1.049 136 T CB 0.826 69.546 68.868 -0.247 0.000 0.947 136 T HN 0.865 nan 8.240 nan 0.000 0.472 137 N N 2.713 121.407 118.700 -0.011 0.000 2.976 137 N HA 0.325 5.066 4.740 0.001 0.000 0.220 137 N C -3.292 172.220 175.510 0.004 0.000 1.428 137 N CA -1.020 52.029 53.050 -0.003 0.000 0.748 137 N CB 1.234 39.734 38.487 0.023 0.000 1.484 137 N HN 0.316 nan 8.380 nan 0.000 0.578 138 P HA 0.117 nan 4.420 nan 0.000 0.267 138 P C 0.426 177.731 177.300 0.008 0.000 1.200 138 P CA -0.039 63.048 63.100 -0.022 0.000 0.772 138 P CB 0.810 32.472 31.700 -0.064 0.000 0.855 139 T N -2.426 112.143 114.554 0.025 0.000 3.084 139 T HA 0.255 4.606 4.350 0.001 0.000 0.270 139 T C 0.143 174.860 174.700 0.027 0.000 1.008 139 T CA -0.320 61.798 62.100 0.031 0.000 0.900 139 T CB -0.833 68.061 68.868 0.043 0.000 1.084 139 T HN 0.563 nan 8.240 nan 0.000 0.538 140 N N -1.271 117.442 118.700 0.021 0.000 2.610 140 N HA 0.357 5.098 4.740 0.001 0.000 0.264 140 N C 0.454 175.959 175.510 -0.007 0.000 1.348 140 N CA -0.708 52.350 53.050 0.014 0.000 0.819 140 N CB 0.664 39.167 38.487 0.026 0.000 1.521 140 N HN -0.213 nan 8.380 nan 0.000 0.497 141 T N -0.828 113.711 114.554 -0.026 0.000 2.759 141 T HA -0.211 4.140 4.350 0.001 0.000 0.269 141 T C 1.116 175.772 174.700 -0.074 0.000 1.042 141 T CA 1.731 63.797 62.100 -0.056 0.000 1.140 141 T CB -0.622 68.202 68.868 -0.073 0.000 0.864 141 T HN 0.546 nan 8.240 nan 0.000 0.455 142 Y N 2.178 122.393 120.300 -0.141 0.000 2.089 142 Y HA -0.038 4.512 4.550 0.001 0.000 0.282 142 Y C 2.585 178.475 175.900 -0.016 0.000 1.139 142 Y CA 1.287 59.368 58.100 -0.032 0.000 1.123 142 Y CB -1.070 37.385 38.460 -0.009 0.000 0.980 142 Y HN 0.142 nan 8.280 nan 0.000 0.493 143 G N -0.500 108.098 108.800 -0.336 0.000 2.442 143 G HA2 -0.323 3.638 3.960 0.001 0.000 0.219 143 G HA3 -0.323 3.638 3.960 0.001 0.000 0.219 143 G C 1.497 176.228 174.900 -0.282 0.000 1.141 143 G CA 1.111 45.977 45.100 -0.390 0.000 0.763 143 G HN 0.455 nan 8.290 nan 0.000 0.554 144 E N 0.833 120.924 120.200 -0.183 0.000 2.038 144 E HA -0.165 4.186 4.350 0.001 0.000 0.195 144 E C 2.903 179.386 176.600 -0.194 0.000 1.000 144 E CA 2.169 58.485 56.400 -0.139 0.000 0.803 144 E CB -0.690 28.972 29.700 -0.063 0.000 0.750 144 E HN 0.473 nan 8.360 nan 0.000 0.448 145 T N -0.853 113.524 114.554 -0.295 0.000 2.746 145 T HA -0.140 4.211 4.350 0.001 0.000 0.267 145 T C 1.758 176.364 174.700 -0.157 0.000 1.039 145 T CA 1.277 63.201 62.100 -0.292 0.000 1.142 145 T CB -0.256 68.442 68.868 -0.284 0.000 0.866 145 T HN -0.005 nan 8.240 nan 0.000 0.444 146 K N 1.003 121.285 120.400 -0.197 0.000 2.063 146 K HA 0.039 4.360 4.320 0.001 0.000 0.208 146 K C 2.294 178.856 176.600 -0.063 0.000 1.048 146 K CA 0.893 57.135 56.287 -0.075 0.000 0.928 146 K CB -0.959 31.391 32.500 -0.251 0.000 0.713 146 K HN 0.323 nan 8.250 nan 0.000 0.442 147 L N 1.288 122.413 121.223 -0.163 0.000 2.017 147 L HA -0.118 4.222 4.340 0.001 0.000 0.208 147 L C 2.312 179.091 176.870 -0.150 0.000 1.073 147 L CA 1.933 56.671 54.840 -0.170 0.000 0.745 147 L CB -0.808 41.141 42.059 -0.184 0.000 0.894 147 L HN 0.185 nan 8.230 nan 0.000 0.432 148 A N -0.440 122.314 122.820 -0.110 0.000 1.986 148 A HA -0.232 4.088 4.320 0.001 0.000 0.220 148 A C 2.250 179.747 177.584 -0.145 0.000 1.171 148 A CA 2.286 54.281 52.037 -0.071 0.000 0.640 148 A CB -0.949 18.062 19.000 0.018 0.000 0.811 148 A HN 0.552 nan 8.150 nan 0.000 0.451 149 I N -0.858 119.579 120.570 -0.222 0.000 2.286 149 I HA -0.210 3.960 4.170 0.001 0.000 0.245 149 I C 2.456 178.228 176.117 -0.575 0.000 1.104 149 I CA 1.239 62.274 61.300 -0.441 0.000 1.397 149 I CB -0.468 37.137 38.000 -0.659 0.000 1.072 149 I HN 0.400 nan 8.210 nan 0.000 0.417 150 E N 0.963 120.902 120.200 -0.433 0.000 2.065 150 E HA -0.269 4.082 4.350 0.001 0.000 0.201 150 E C 2.140 178.465 176.600 -0.460 0.000 1.016 150 E CA 1.307 57.457 56.400 -0.416 0.000 0.818 150 E CB -0.018 29.518 29.700 -0.272 0.000 0.749 150 E HN 0.269 nan 8.360 nan 0.000 0.453 151 K N 0.476 120.680 120.400 -0.327 0.000 2.026 151 K HA -0.123 4.198 4.320 0.001 0.000 0.208 151 K C 2.016 178.495 176.600 -0.201 0.000 1.048 151 K CA 1.081 57.213 56.287 -0.258 0.000 0.929 151 K CB -0.593 31.875 32.500 -0.054 0.000 0.713 151 K HN 0.213 nan 8.250 nan 0.000 0.439 152 M N 0.395 119.903 119.600 -0.153 0.000 2.065 152 M HA -0.187 4.294 4.480 0.001 0.000 0.259 152 M C 2.058 178.239 176.300 -0.199 0.000 1.069 152 M CA 1.482 56.728 55.300 -0.089 0.000 1.110 152 M CB -0.218 32.287 32.600 -0.159 0.000 1.328 152 M HN 0.073 nan 8.290 nan 0.000 0.405 153 L N -0.530 120.433 121.223 -0.433 0.000 2.034 153 L HA -0.343 3.997 4.340 0.001 0.000 0.217 153 L C 2.623 179.227 176.870 -0.443 0.000 1.077 153 L CA 2.200 56.707 54.840 -0.555 0.000 0.769 153 L CB -0.891 40.614 42.059 -0.923 0.000 0.890 153 L HN 0.510 nan 8.230 nan 0.000 0.435 154 H N -1.542 117.140 119.070 -0.647 0.000 2.357 154 H HA -0.207 4.350 4.556 0.001 0.000 0.301 154 H C 1.924 176.993 175.328 -0.430 0.000 1.082 154 H CA 2.008 57.715 56.048 -0.568 0.000 1.342 154 H CB -0.285 29.003 29.762 -0.790 0.000 1.389 154 H HN 0.315 nan 8.280 nan 0.000 0.511 155 W N -0.644 120.578 121.300 -0.132 0.000 2.381 155 W HA -0.161 4.500 4.660 0.001 0.000 0.301 155 W C 2.236 178.689 176.519 -0.111 0.000 1.205 155 W CA 0.922 58.181 57.345 -0.143 0.000 1.285 155 W CB -0.635 28.796 29.460 -0.050 0.000 1.133 155 W HN 0.206 nan 8.180 nan 0.000 0.521 156 Y N 1.803 122.098 120.300 -0.008 0.000 2.224 156 Y HA -0.341 4.210 4.550 0.001 0.000 0.289 156 Y C 2.718 178.574 175.900 -0.074 0.000 1.146 156 Y CA 2.043 60.109 58.100 -0.057 0.000 1.182 156 Y CB -0.405 37.985 38.460 -0.117 0.000 0.983 156 Y HN -0.052 nan 8.280 nan 0.000 0.524 157 S N -0.574 114.969 115.700 -0.261 0.000 2.447 157 S HA -0.173 4.298 4.470 0.001 0.000 0.233 157 S C 1.583 176.010 174.600 -0.289 0.000 1.006 157 S CA 0.923 58.944 58.200 -0.298 0.000 0.957 157 S CB -0.319 62.877 63.200 -0.006 0.000 0.773 157 S HN 0.562 nan 8.310 nan 0.000 0.507 158 Q N 0.721 120.359 119.800 -0.270 0.000 2.435 158 Q HA 0.253 4.594 4.340 0.001 0.000 0.207 158 Q C 1.291 177.221 176.000 -0.116 0.000 0.956 158 Q CA 1.013 56.707 55.803 -0.181 0.000 0.917 158 Q CB -0.089 28.589 28.738 -0.099 0.000 0.997 158 Q HN 0.767 nan 8.270 nan 0.000 0.497 159 A N 0.521 123.248 122.820 -0.155 0.000 2.701 159 A HA 0.386 4.707 4.320 0.001 0.000 0.297 159 A C 0.185 177.651 177.584 -0.197 0.000 1.197 159 A CA 0.020 51.987 52.037 -0.116 0.000 0.963 159 A CB 0.197 19.180 19.000 -0.028 0.000 1.175 159 A HN 0.214 nan 8.150 nan 0.000 0.531 160 S N -1.456 114.072 115.700 -0.288 0.000 2.714 160 S HA 0.220 4.691 4.470 0.001 0.000 0.280 160 S C -0.285 174.180 174.600 -0.225 0.000 1.200 160 S CA -0.385 57.643 58.200 -0.287 0.000 0.900 160 S CB 0.116 63.001 63.200 -0.525 0.000 1.235 160 S HN 0.190 nan 8.310 nan 0.000 0.512 161 N N -0.062 118.540 118.700 -0.163 0.000 2.268 161 N HA 0.305 5.046 4.740 0.001 0.000 0.204 161 N C -0.215 175.244 175.510 -0.086 0.000 1.124 161 N CA -0.174 52.816 53.050 -0.100 0.000 0.838 161 N CB 0.180 38.642 38.487 -0.041 0.000 0.994 161 N HN 0.456 nan 8.380 nan 0.000 0.489 162 L N 1.735 122.862 121.223 -0.161 0.000 2.462 162 L HA 0.166 4.507 4.340 0.001 0.000 0.272 162 L C -0.160 176.704 176.870 -0.010 0.000 1.166 162 L CA 0.006 54.825 54.840 -0.035 0.000 0.880 162 L CB 0.339 42.396 42.059 -0.003 0.000 1.142 162 L HN 0.079 nan 8.230 nan 0.000 0.473 163 R N 4.219 124.747 120.500 0.048 0.000 2.711 163 R HA 0.541 4.882 4.340 0.001 0.000 0.284 163 R C -1.506 174.858 176.300 0.107 0.000 0.968 163 R CA -0.565 55.524 56.100 -0.017 0.000 0.924 163 R CB 1.848 32.107 30.300 -0.068 0.000 1.162 163 R HN 0.618 nan 8.270 nan 0.000 0.465 164 Y N -1.442 118.902 120.300 0.075 0.000 2.609 164 Y HA 0.662 5.213 4.550 0.002 0.000 0.342 164 Y C -1.185 174.774 175.900 0.098 0.000 1.058 164 Y CA -1.414 56.771 58.100 0.142 0.000 1.055 164 Y CB 1.544 40.062 38.460 0.096 0.000 1.292 164 Y HN 0.058 nan 8.280 nan 0.000 0.476 165 K N 3.077 123.667 120.400 0.317 0.000 2.471 165 K HA 0.530 4.851 4.320 0.001 0.000 0.252 165 K C -1.502 175.146 176.600 0.080 0.000 0.938 165 K CA -0.491 55.862 56.287 0.109 0.000 0.796 165 K CB 2.728 35.245 32.500 0.028 0.000 1.161 165 K HN 0.837 nan 8.250 nan 0.000 0.425 166 I N 3.080 123.624 120.570 -0.043 0.000 2.404 166 I HA 0.406 4.577 4.170 0.001 0.000 0.293 166 I C -0.732 175.209 176.117 -0.294 0.000 0.992 166 I CA -0.872 60.437 61.300 0.015 0.000 1.149 166 I CB 0.908 39.010 38.000 0.170 0.000 1.315 166 I HN 0.363 nan 8.210 nan 0.000 0.446 167 F N 5.073 125.059 119.950 0.060 0.000 2.449 167 F HA 0.531 5.058 4.527 0.001 0.000 0.342 167 F C 0.184 176.028 175.800 0.073 0.000 1.127 167 F CA -0.659 57.386 58.000 0.075 0.000 0.975 167 F CB 1.397 40.364 39.000 -0.054 0.000 1.146 167 F HN 0.246 nan 8.300 nan 0.000 0.444 168 R N 3.557 124.207 120.500 0.250 0.000 2.460 168 R HA 0.665 5.006 4.340 0.001 0.000 0.303 168 R C -1.455 174.930 176.300 0.142 0.000 0.968 168 R CA -0.867 55.251 56.100 0.030 0.000 0.889 168 R CB 1.536 31.854 30.300 0.030 0.000 1.123 168 R HN 0.709 nan 8.270 nan 0.000 0.455 169 Y N -0.758 119.510 120.300 -0.053 0.000 2.750 169 Y HA 0.427 4.978 4.550 0.001 0.000 0.335 169 Y C -0.776 174.998 175.900 -0.209 0.000 1.252 169 Y CA -1.333 56.718 58.100 -0.083 0.000 1.064 169 Y CB 0.474 38.977 38.460 0.071 0.000 1.321 169 Y HN 0.276 nan 8.280 nan 0.000 0.451 170 F N 0.725 120.861 119.950 0.311 0.000 2.350 170 F HA 0.329 4.857 4.527 0.001 0.000 0.253 170 F C 0.200 176.156 175.800 0.260 0.000 1.088 170 F CA -0.040 58.077 58.000 0.195 0.000 1.037 170 F CB -0.176 38.870 39.000 0.077 0.000 1.107 170 F HN 0.463 nan 8.300 nan 0.000 0.603 171 N N -0.737 118.196 118.700 0.388 0.000 2.430 171 N HA 0.526 5.267 4.740 0.001 0.000 0.298 171 N C -1.551 174.122 175.510 0.273 0.000 1.130 171 N CA -0.424 52.783 53.050 0.262 0.000 0.894 171 N CB 2.267 40.772 38.487 0.031 0.000 1.209 171 N HN -0.169 nan 8.380 nan 0.000 0.503 172 V N 0.373 120.428 119.914 0.235 0.000 2.531 172 V HA 0.899 5.020 4.120 0.001 0.000 0.301 172 V C -0.475 175.760 176.094 0.235 0.000 1.034 172 V CA -0.660 61.738 62.300 0.164 0.000 0.865 172 V CB 1.070 32.905 31.823 0.021 0.000 0.995 172 V HN 0.869 nan 8.190 nan 0.000 0.424 173 A N 3.072 125.985 122.820 0.156 0.000 2.566 173 A HA 1.054 5.375 4.320 0.001 0.000 0.292 173 A C 0.104 177.622 177.584 -0.111 0.000 1.112 173 A CA -0.069 52.035 52.037 0.111 0.000 0.707 173 A CB 1.761 20.834 19.000 0.122 0.000 1.302 173 A HN 2.302 nan 8.150 nan 0.000 0.409 174 G N -1.145 107.584 108.800 -0.119 0.000 2.660 174 G HA2 0.601 4.562 3.960 0.001 0.000 0.247 174 G HA3 0.601 4.562 3.960 0.001 0.000 0.247 174 G C -0.137 174.639 174.900 -0.206 0.000 1.328 174 G CA 0.193 45.101 45.100 -0.319 0.000 0.884 174 G HN 2.766 nan 8.290 nan 0.000 0.531 175 A N -2.001 120.718 122.820 -0.169 0.000 2.581 175 A HA 0.924 5.245 4.320 0.001 0.000 0.290 175 A C 0.236 177.907 177.584 0.145 0.000 1.119 175 A CA 0.902 52.967 52.037 0.047 0.000 0.670 175 A CB 0.926 19.951 19.000 0.041 0.000 1.280 175 A HN 2.385 nan 8.150 nan 0.000 0.425 176 T N 2.580 117.297 114.554 0.273 0.000 2.822 176 T HA 0.224 4.575 4.350 0.001 0.000 0.288 176 T C -0.902 173.805 174.700 0.012 0.000 0.991 176 T CA -0.081 62.073 62.100 0.090 0.000 1.176 176 T CB 0.258 69.118 68.868 -0.014 0.000 0.951 176 T HN 0.397 nan 8.240 nan 0.000 0.526 177 P HA -0.167 nan 4.420 nan 0.000 0.216 177 P C 0.890 178.218 177.300 0.048 0.000 1.150 177 P CA 1.389 64.429 63.100 -0.100 0.000 0.843 177 P CB -0.152 31.443 31.700 -0.175 0.000 0.787 178 N N -0.999 117.715 118.700 0.024 0.000 2.571 178 N HA 0.058 4.799 4.740 0.001 0.000 0.189 178 N C 1.355 176.894 175.510 0.049 0.000 1.154 178 N CA 0.900 53.970 53.050 0.033 0.000 0.907 178 N CB -1.126 37.368 38.487 0.011 0.000 0.977 178 N HN 0.168 nan 8.380 nan 0.000 0.449 179 G N 0.482 109.329 108.800 0.078 0.000 2.175 179 G HA2 -0.359 3.602 3.960 0.001 0.000 0.265 179 G HA3 -0.359 3.602 3.960 0.001 0.000 0.265 179 G C 0.607 175.620 174.900 0.188 0.000 0.979 179 G CA 0.503 45.689 45.100 0.143 0.000 0.663 179 G HN 0.525 nan 8.290 nan 0.000 0.533 180 I N 0.563 121.188 120.570 0.091 0.000 2.614 180 I HA 0.201 4.372 4.170 0.001 0.000 0.258 180 I C 1.243 177.414 176.117 0.090 0.000 1.189 180 I CA 1.390 62.747 61.300 0.094 0.000 1.462 180 I CB -0.049 37.966 38.000 0.025 0.000 1.092 180 I HN 0.478 nan 8.210 nan 0.000 0.442 181 I N -2.488 118.005 120.570 -0.128 0.000 2.969 181 I HA 0.859 5.030 4.170 0.001 0.000 0.307 181 I C -0.241 175.266 176.117 -1.016 0.000 1.149 181 I CA -0.685 60.310 61.300 -0.509 0.000 1.008 181 I CB 1.861 39.610 38.000 -0.418 0.000 1.232 181 I HN -0.116 nan 8.210 nan 0.000 0.435 182 G N 2.058 109.732 108.800 -1.876 0.000 2.554 182 G HA2 0.358 4.319 3.960 0.001 0.000 0.306 182 G HA3 0.358 4.319 3.960 0.001 0.000 0.306 182 G C -1.929 172.212 174.900 -1.265 0.000 1.320 182 G CA -0.797 43.217 45.100 -1.810 0.000 0.800 182 G HN 0.941 nan 8.290 nan 0.000 0.481 183 E N -0.523 119.104 120.200 -0.955 0.000 2.398 183 E HA 0.380 4.731 4.350 0.001 0.000 0.263 183 E C -1.081 175.347 176.600 -0.288 0.000 1.046 183 E CA 0.076 55.940 56.400 -0.894 0.000 0.908 183 E CB 0.814 29.881 29.700 -1.056 0.000 0.963 183 E HN 0.344 nan 8.360 nan 0.000 0.431 184 D N 2.731 123.027 120.400 -0.174 0.000 2.826 184 D HA 0.141 4.782 4.640 0.001 0.000 0.239 184 D C -1.834 174.678 176.300 0.353 0.000 1.329 184 D CA -0.303 53.813 54.000 0.193 0.000 0.854 184 D CB -0.327 40.672 40.800 0.332 0.000 1.494 184 D HN 0.520 nan 8.370 nan 0.000 0.540 185 H N 1.417 120.636 119.070 0.248 0.000 2.459 185 H HA 0.571 5.128 4.556 0.001 0.000 0.332 185 H C 0.089 175.526 175.328 0.182 0.000 1.094 185 H CA -0.791 55.389 56.048 0.219 0.000 1.224 185 H CB 1.449 31.333 29.762 0.202 0.000 1.449 185 H HN -0.105 nan 8.280 nan 0.000 0.484 186 R N 3.941 124.616 120.500 0.291 0.000 2.320 186 R HA 0.255 4.596 4.340 0.001 0.000 0.319 186 R C -2.051 174.326 176.300 0.128 0.000 0.969 186 R CA -1.819 54.395 56.100 0.190 0.000 0.857 186 R CB 0.952 31.368 30.300 0.194 0.000 1.160 186 R HN 0.552 nan 8.270 nan 0.000 0.491 187 P HA 0.066 nan 4.420 nan 0.000 0.275 187 P C -0.756 176.618 177.300 0.124 0.000 1.270 187 P CA -0.428 62.729 63.100 0.096 0.000 0.791 187 P CB 0.685 32.421 31.700 0.061 0.000 1.089 188 E N -0.616 119.652 120.200 0.114 0.000 2.133 188 E HA 0.293 4.644 4.350 0.001 0.000 0.274 188 E C 0.341 176.973 176.600 0.053 0.000 0.930 188 E CA -0.387 56.096 56.400 0.138 0.000 0.770 188 E CB 0.612 30.401 29.700 0.148 0.000 1.104 188 E HN 0.471 nan 8.360 nan 0.000 0.403 189 T N 0.154 114.676 114.554 -0.053 0.000 3.023 189 T HA 0.191 4.541 4.350 0.001 0.000 0.253 189 T C 0.172 174.781 174.700 -0.151 0.000 1.038 189 T CA 0.005 62.024 62.100 -0.134 0.000 0.962 189 T CB -0.367 68.375 68.868 -0.210 0.000 1.018 189 T HN 0.439 nan 8.240 nan 0.000 0.521 190 H N 0.592 119.750 119.070 0.146 0.000 2.629 190 H HA 0.444 5.001 4.556 0.001 0.000 0.357 190 H C 1.106 176.510 175.328 0.128 0.000 1.121 190 H CA -0.749 55.395 56.048 0.160 0.000 1.406 190 H CB 1.400 31.273 29.762 0.185 0.000 1.456 190 H HN -0.028 nan 8.280 nan 0.000 0.579 191 L N 2.504 123.900 121.223 0.288 0.000 2.005 191 L HA -0.077 4.263 4.340 0.001 0.000 0.207 191 L C 1.724 178.642 176.870 0.079 0.000 1.072 191 L CA 1.518 56.466 54.840 0.179 0.000 0.744 191 L CB -0.512 41.679 42.059 0.220 0.000 0.895 191 L HN 0.749 nan 8.230 nan 0.000 0.433 192 I N 0.770 121.376 120.570 0.060 0.000 2.163 192 I HA -0.196 3.974 4.170 0.001 0.000 0.243 192 I C -0.370 175.705 176.117 -0.070 0.000 1.085 192 I CA 1.605 62.881 61.300 -0.041 0.000 1.347 192 I CB -1.782 36.180 38.000 -0.064 0.000 1.044 192 I HN 0.324 nan 8.210 nan 0.000 0.408 193 P HA -0.101 nan 4.420 nan 0.000 0.222 193 P C 1.975 179.164 177.300 -0.186 0.000 1.153 193 P CA 1.316 64.301 63.100 -0.193 0.000 0.798 193 P CB 0.062 31.754 31.700 -0.014 0.000 0.796 194 L N -0.552 120.642 121.223 -0.049 0.000 2.056 194 L HA -0.123 4.218 4.340 0.001 0.000 0.207 194 L C 2.714 179.541 176.870 -0.071 0.000 1.078 194 L CA 1.256 56.077 54.840 -0.032 0.000 0.749 194 L CB -1.034 41.042 42.059 0.028 0.000 0.901 194 L HN -0.179 nan 8.230 nan 0.000 0.433 195 V N 0.134 119.998 119.914 -0.083 0.000 2.343 195 V HA -0.293 3.828 4.120 0.001 0.000 0.247 195 V C 2.316 178.299 176.094 -0.185 0.000 1.051 195 V CA 1.728 63.959 62.300 -0.115 0.000 1.036 195 V CB -0.501 31.248 31.823 -0.122 0.000 0.654 195 V HN 0.362 nan 8.190 nan 0.000 0.451 196 L N -0.627 120.457 121.223 -0.233 0.000 2.201 196 L HA -0.163 4.177 4.340 0.001 0.000 0.212 196 L C 2.567 179.321 176.870 -0.193 0.000 1.105 196 L CA 1.220 55.887 54.840 -0.288 0.000 0.775 196 L CB -0.670 41.246 42.059 -0.238 0.000 0.913 196 L HN 0.340 nan 8.230 nan 0.000 0.440 197 Q N -0.389 119.307 119.800 -0.173 0.000 2.291 197 Q HA -0.158 4.182 4.340 0.001 0.000 0.206 197 Q C 2.274 178.227 176.000 -0.078 0.000 0.976 197 Q CA 1.100 56.844 55.803 -0.099 0.000 0.875 197 Q CB -0.024 28.673 28.738 -0.068 0.000 0.927 197 Q HN 0.418 nan 8.270 nan 0.000 0.450 198 V N 0.612 120.463 119.914 -0.105 0.000 2.221 198 V HA -0.270 3.851 4.120 0.001 0.000 0.242 198 V C 2.255 178.256 176.094 -0.154 0.000 1.041 198 V CA 1.894 64.141 62.300 -0.088 0.000 0.995 198 V CB -1.073 30.707 31.823 -0.071 0.000 0.635 198 V HN 0.398 nan 8.190 nan 0.000 0.448 199 A N -0.729 121.890 122.820 -0.334 0.000 2.042 199 A HA -0.245 4.076 4.320 0.001 0.000 0.222 199 A C 2.197 179.550 177.584 -0.385 0.000 1.167 199 A CA 2.068 53.650 52.037 -0.758 0.000 0.649 199 A CB -0.676 17.779 19.000 -0.908 0.000 0.809 199 A HN 0.534 nan 8.150 nan 0.000 0.457 200 L N -2.253 118.915 121.223 -0.092 0.000 2.313 200 L HA 0.097 4.438 4.340 0.001 0.000 0.214 200 L C 1.890 178.757 176.870 -0.006 0.000 1.119 200 L CA 0.807 55.663 54.840 0.027 0.000 0.809 200 L CB -0.089 42.002 42.059 0.053 0.000 0.933 200 L HN 0.643 nan 8.230 nan 0.000 0.449 201 G N -1.007 107.782 108.800 -0.019 0.000 2.176 201 G HA2 -0.292 3.668 3.960 0.001 0.000 0.232 201 G HA3 -0.292 3.668 3.960 0.001 0.000 0.232 201 G C 0.787 175.690 174.900 0.005 0.000 0.986 201 G CA 0.354 45.461 45.100 0.011 0.000 0.643 201 G HN 0.361 nan 8.290 nan 0.000 0.522 202 Q N -0.371 119.425 119.800 -0.006 0.000 2.311 202 Q HA 0.153 4.494 4.340 0.001 0.000 0.203 202 Q C 1.314 177.316 176.000 0.002 0.000 0.954 202 Q CA 0.818 56.620 55.803 -0.002 0.000 0.885 202 Q CB 0.187 28.922 28.738 -0.004 0.000 0.963 202 Q HN 0.614 nan 8.270 nan 0.000 0.471 203 R N -0.942 119.557 120.500 -0.002 0.000 2.698 203 R HA 0.241 4.582 4.340 0.001 0.000 0.275 203 R C -0.276 176.026 176.300 0.003 0.000 1.001 203 R CA -0.501 55.600 56.100 0.003 0.000 0.896 203 R CB 1.147 31.448 30.300 0.002 0.000 1.218 203 R HN -0.103 nan 8.270 nan 0.000 0.462 204 E N 1.247 121.451 120.200 0.008 0.000 2.122 204 E HA -0.037 4.314 4.350 0.001 0.000 0.190 204 E C -0.142 176.461 176.600 0.006 0.000 0.977 204 E CA 1.242 57.649 56.400 0.011 0.000 0.820 204 E CB 0.350 30.056 29.700 0.010 0.000 0.770 204 E HN 0.419 nan 8.360 nan 0.000 0.462 205 K N -0.869 119.529 120.400 -0.003 0.000 2.439 205 K HA 0.583 4.904 4.320 0.001 0.000 0.260 205 K C -1.183 175.406 176.600 -0.019 0.000 1.032 205 K CA -1.021 55.258 56.287 -0.013 0.000 0.882 205 K CB 1.638 34.126 32.500 -0.021 0.000 1.420 205 K HN -0.110 nan 8.250 nan 0.000 0.455 206 I N 0.859 121.410 120.570 -0.032 0.000 2.509 206 I HA 0.355 4.526 4.170 0.001 0.000 0.293 206 I C -1.232 174.845 176.117 -0.067 0.000 1.020 206 I CA -1.140 60.141 61.300 -0.032 0.000 1.088 206 I CB 1.985 39.966 38.000 -0.032 0.000 1.267 206 I HN 0.600 nan 8.210 nan 0.000 0.430 207 M N 7.885 127.440 119.600 -0.075 0.000 2.209 207 M HA 0.465 4.945 4.480 0.001 0.000 0.355 207 M C -0.972 175.167 176.300 -0.268 0.000 1.171 207 M CA -0.180 54.966 55.300 -0.257 0.000 1.069 207 M CB 1.306 33.705 32.600 -0.335 0.000 1.622 207 M HN 0.462 nan 8.290 nan 0.000 0.459 208 M N 3.515 122.898 119.600 -0.361 0.000 2.181 208 M HA 0.399 4.880 4.480 0.001 0.000 0.323 208 M C -1.030 175.110 176.300 -0.266 0.000 1.004 208 M CA -0.165 55.032 55.300 -0.172 0.000 0.941 208 M CB 1.338 33.905 32.600 -0.055 0.000 1.579 208 M HN 0.410 nan 8.290 nan 0.000 0.427 209 F N 1.983 122.000 119.950 0.110 0.000 2.611 209 F HA 0.541 5.069 4.527 0.001 0.000 0.321 209 F C 0.858 176.731 175.800 0.122 0.000 1.208 209 F CA -0.328 57.736 58.000 0.106 0.000 1.249 209 F CB 0.669 39.736 39.000 0.112 0.000 1.514 209 F HN 0.815 nan 8.300 nan 0.000 0.561 210 G N 1.282 110.144 108.800 0.103 0.000 3.160 210 G HA2 -0.048 3.913 3.960 0.001 0.000 0.573 210 G HA3 -0.048 3.913 3.960 0.001 0.000 0.573 210 G C -0.354 174.515 174.900 -0.051 0.000 1.286 210 G CA -0.584 44.443 45.100 -0.122 0.000 1.151 210 G HN 0.469 nan 8.290 nan 0.000 0.555 211 D N 0.407 120.768 120.400 -0.064 0.000 2.360 211 D HA 0.106 4.747 4.640 0.001 0.000 0.210 211 D C 1.097 177.387 176.300 -0.018 0.000 1.047 211 D CA 0.830 54.827 54.000 -0.004 0.000 0.854 211 D CB 0.279 41.074 40.800 -0.008 0.000 0.936 211 D HN 0.489 nan 8.370 nan 0.000 0.514 212 D N -0.838 119.500 120.400 -0.104 0.000 2.561 212 D HA 0.051 4.692 4.640 0.001 0.000 0.232 212 D C -0.469 175.783 176.300 -0.079 0.000 1.198 212 D CA -0.656 53.296 54.000 -0.081 0.000 0.826 212 D CB -0.689 40.056 40.800 -0.093 0.000 0.992 212 D HN 0.253 nan 8.370 nan 0.000 0.490 213 Y N 0.307 120.624 120.300 0.028 0.000 2.379 213 Y HA 0.089 4.640 4.550 0.001 0.000 0.337 213 Y C 1.665 177.579 175.900 0.023 0.000 1.238 213 Y CA -0.706 57.411 58.100 0.029 0.000 1.405 213 Y CB 0.620 39.102 38.460 0.036 0.000 1.310 213 Y HN -0.045 nan 8.280 nan 0.000 0.569 214 N N 0.958 119.799 118.700 0.235 0.000 2.617 214 N HA -0.078 4.663 4.740 0.001 0.000 0.198 214 N C -0.334 175.230 175.510 0.089 0.000 1.317 214 N CA 0.275 53.399 53.050 0.123 0.000 0.892 214 N CB -0.333 38.215 38.487 0.102 0.000 1.041 214 N HN 0.683 nan 8.380 nan 0.000 0.450 215 T N -3.461 111.154 114.554 0.101 0.000 2.929 215 T HA 0.391 4.742 4.350 0.001 0.000 0.284 215 T C -1.618 173.118 174.700 0.061 0.000 1.014 215 T CA -1.780 60.361 62.100 0.067 0.000 1.051 215 T CB 2.032 70.938 68.868 0.063 0.000 1.028 215 T HN -0.241 nan 8.240 nan 0.000 0.485 216 P HA -0.169 nan 4.420 nan 0.000 0.219 216 P C 0.927 178.253 177.300 0.043 0.000 1.151 216 P CA 1.551 64.675 63.100 0.040 0.000 0.850 216 P CB 0.081 31.802 31.700 0.035 0.000 0.784 217 D N -3.668 116.763 120.400 0.053 0.000 2.469 217 D HA 0.122 4.763 4.640 0.001 0.000 0.213 217 D C 1.390 177.728 176.300 0.063 0.000 1.135 217 D CA 0.696 54.726 54.000 0.051 0.000 0.834 217 D CB 0.080 40.908 40.800 0.047 0.000 1.009 217 D HN 0.234 nan 8.370 nan 0.000 0.507 218 G N 0.342 109.193 108.800 0.086 0.000 2.254 218 G HA2 -0.286 3.675 3.960 0.001 0.000 0.225 218 G HA3 -0.286 3.675 3.960 0.001 0.000 0.225 218 G C 0.736 175.747 174.900 0.185 0.000 1.003 218 G CA 0.542 45.709 45.100 0.112 0.000 0.622 218 G HN 0.711 nan 8.290 nan 0.000 0.507 219 T N -2.084 112.569 114.554 0.165 0.000 2.914 219 T HA 0.521 4.872 4.350 0.001 0.000 0.313 219 T C 0.588 175.386 174.700 0.162 0.000 1.137 219 T CA 0.149 62.379 62.100 0.216 0.000 0.946 219 T CB 1.347 70.300 68.868 0.141 0.000 1.558 219 T HN 0.777 nan 8.240 nan 0.000 0.565 220 C N 1.854 121.202 119.300 0.080 0.000 2.239 220 C HA 0.521 4.982 4.460 0.001 0.000 0.325 220 C C 0.119 175.087 174.990 -0.035 0.000 1.231 220 C CA -1.069 57.874 59.018 -0.126 0.000 1.652 220 C CB -1.762 25.871 27.740 -0.178 0.000 2.284 220 C HN 0.626 nan 8.230 nan 0.000 0.499 221 I N 7.373 127.894 120.570 -0.082 0.000 2.406 221 I HA 0.278 4.449 4.170 0.001 0.000 0.293 221 I C 0.612 176.680 176.117 -0.082 0.000 1.101 221 I CA 0.685 61.968 61.300 -0.028 0.000 1.334 221 I CB -0.412 37.558 38.000 -0.051 0.000 1.421 221 I HN 0.576 nan 8.210 nan 0.000 0.513 222 R N 3.626 124.138 120.500 0.020 0.000 2.939 222 R HA 0.471 4.812 4.340 0.001 0.000 0.254 222 R C -0.709 175.477 176.300 -0.190 0.000 1.123 222 R CA -0.943 55.049 56.100 -0.179 0.000 1.020 222 R CB 1.330 31.479 30.300 -0.252 0.000 1.206 222 R HN 0.383 nan 8.270 nan 0.000 0.491 223 D N 0.584 120.750 120.400 -0.388 0.000 2.168 223 D HA 0.359 5.000 4.640 0.001 0.000 0.246 223 D C -1.056 175.077 176.300 -0.278 0.000 1.050 223 D CA -0.088 53.836 54.000 -0.127 0.000 0.857 223 D CB 0.720 41.595 40.800 0.124 0.000 1.169 223 D HN 0.242 nan 8.370 nan 0.000 0.453 224 Y N 2.029 122.541 120.300 0.352 0.000 2.386 224 Y HA 0.451 5.002 4.550 0.001 0.000 0.334 224 Y C -0.071 176.033 175.900 0.341 0.000 1.002 224 Y CA -0.886 57.422 58.100 0.346 0.000 1.068 224 Y CB 1.481 40.142 38.460 0.335 0.000 1.203 224 Y HN 0.114 nan 8.280 nan 0.000 0.443 225 I N 3.386 124.182 120.570 0.376 0.000 2.406 225 I HA 0.210 4.381 4.170 0.001 0.000 0.290 225 I C -0.161 176.100 176.117 0.240 0.000 0.999 225 I CA -0.938 60.553 61.300 0.319 0.000 1.124 225 I CB 1.118 39.269 38.000 0.251 0.000 1.289 225 I HN 0.644 nan 8.210 nan 0.000 0.441 226 H N 5.874 125.047 119.070 0.171 0.000 3.004 226 H HA -0.008 4.548 4.556 0.002 0.000 0.316 226 H C 0.979 176.276 175.328 -0.052 0.000 1.014 226 H CA 0.687 56.770 56.048 0.059 0.000 1.454 226 H CB 1.595 31.410 29.762 0.088 0.000 1.472 226 H HN 0.563 nan 8.280 nan 0.000 0.571 227 V N 5.756 125.630 119.914 -0.067 0.000 2.370 227 V HA -0.264 3.857 4.120 0.001 0.000 0.252 227 V C 1.960 177.982 176.094 -0.121 0.000 1.068 227 V CA 2.388 64.498 62.300 -0.318 0.000 1.061 227 V CB -0.082 31.177 31.823 -0.941 0.000 0.656 227 V HN 0.758 nan 8.190 nan 0.000 0.455 228 E N -0.552 119.754 120.200 0.176 0.000 2.072 228 E HA -0.202 4.149 4.350 0.001 0.000 0.191 228 E C 2.015 178.672 176.600 0.096 0.000 0.985 228 E CA 1.547 57.977 56.400 0.051 0.000 0.801 228 E CB -0.436 29.229 29.700 -0.058 0.000 0.750 228 E HN 0.681 nan 8.360 nan 0.000 0.452 229 D N 0.985 121.484 120.400 0.164 0.000 2.104 229 D HA -0.149 4.492 4.640 0.001 0.000 0.194 229 D C 2.156 178.692 176.300 0.393 0.000 0.994 229 D CA 0.583 54.738 54.000 0.259 0.000 0.830 229 D CB -0.295 40.660 40.800 0.260 0.000 0.959 229 D HN 0.069 nan 8.370 nan 0.000 0.452 230 L N 0.558 121.889 121.223 0.179 0.000 2.017 230 L HA -0.150 4.191 4.340 0.001 0.000 0.208 230 L C 2.250 179.035 176.870 -0.141 0.000 1.073 230 L CA 1.230 56.035 54.840 -0.057 0.000 0.745 230 L CB -0.242 41.620 42.059 -0.327 0.000 0.894 230 L HN -0.138 nan 8.230 nan 0.000 0.432 231 V N -0.080 119.741 119.914 -0.155 0.000 2.913 231 V HA -0.202 3.918 4.120 0.001 0.000 0.260 231 V C 2.589 178.739 176.094 0.093 0.000 1.098 231 V CA 1.271 63.496 62.300 -0.126 0.000 1.121 231 V CB -0.921 30.819 31.823 -0.139 0.000 0.714 231 V HN 0.602 nan 8.190 nan 0.000 0.487 232 A N -0.023 122.905 122.820 0.180 0.000 1.930 232 A HA 0.042 4.363 4.320 0.001 0.000 0.215 232 A C 2.447 180.154 177.584 0.206 0.000 1.176 232 A CA 1.520 53.742 52.037 0.309 0.000 0.632 232 A CB -0.579 18.618 19.000 0.328 0.000 0.819 232 A HN 0.516 nan 8.150 nan 0.000 0.445 233 A N -0.288 122.562 122.820 0.050 0.000 1.883 233 A HA -0.224 4.096 4.320 0.001 0.000 0.217 233 A C 1.986 179.264 177.584 -0.510 0.000 1.186 233 A CA 2.150 53.870 52.037 -0.528 0.000 0.624 233 A CB -0.971 17.292 19.000 -1.229 0.000 0.822 233 A HN 0.624 nan 8.150 nan 0.000 0.444 234 H N -1.615 117.092 119.070 -0.604 0.000 2.353 234 H HA -0.079 4.478 4.556 0.001 0.000 0.300 234 H C 1.710 177.065 175.328 0.045 0.000 1.090 234 H CA 1.674 57.510 56.048 -0.354 0.000 1.327 234 H CB -0.562 29.135 29.762 -0.109 0.000 1.383 234 H HN 0.629 nan 8.280 nan 0.000 0.508 235 F N 1.297 121.300 119.950 0.089 0.000 2.069 235 F HA -0.203 4.325 4.527 0.001 0.000 0.298 235 F C 1.826 177.671 175.800 0.075 0.000 1.113 235 F CA 1.387 59.438 58.000 0.085 0.000 1.214 235 F CB -0.999 38.040 39.000 0.065 0.000 0.978 235 F HN 0.078 nan 8.300 nan 0.000 0.474 236 L N 0.630 121.594 121.223 -0.433 0.000 2.012 236 L HA -0.114 4.227 4.340 0.001 0.000 0.210 236 L C 2.956 179.714 176.870 -0.186 0.000 1.073 236 L CA 1.491 56.023 54.840 -0.514 0.000 0.748 236 L CB -1.750 40.092 42.059 -0.362 0.000 0.891 236 L HN 0.391 nan 8.230 nan 0.000 0.431 237 G N 0.460 109.250 108.800 -0.016 0.000 2.553 237 G HA2 -0.346 3.615 3.960 0.001 0.000 0.218 237 G HA3 -0.346 3.615 3.960 0.001 0.000 0.218 237 G C 1.547 176.511 174.900 0.107 0.000 1.195 237 G CA 1.215 46.382 45.100 0.111 0.000 0.779 237 G HN 0.245 nan 8.290 nan 0.000 0.577 238 L N 1.051 122.370 121.223 0.159 0.000 1.990 238 L HA -0.096 4.245 4.340 0.001 0.000 0.213 238 L C 2.681 179.627 176.870 0.127 0.000 1.072 238 L CA 2.908 57.848 54.840 0.166 0.000 0.755 238 L CB -0.770 41.421 42.059 0.220 0.000 0.889 238 L HN 0.341 nan 8.230 nan 0.000 0.432 239 K N -0.788 119.675 120.400 0.105 0.000 2.032 239 K HA -0.277 4.043 4.320 0.001 0.000 0.209 239 K C 1.976 178.593 176.600 0.029 0.000 1.048 239 K CA 2.018 58.351 56.287 0.077 0.000 0.927 239 K CB -0.371 32.116 32.500 -0.023 0.000 0.712 239 K HN 0.556 nan 8.250 nan 0.000 0.441 240 D N 0.274 120.669 120.400 -0.009 0.000 2.104 240 D HA -0.175 4.465 4.640 0.001 0.000 0.194 240 D C 1.954 178.266 176.300 0.021 0.000 0.994 240 D CA 1.390 55.387 54.000 -0.006 0.000 0.830 240 D CB -0.018 40.769 40.800 -0.022 0.000 0.959 240 D HN 0.232 nan 8.370 nan 0.000 0.452 241 L N -0.237 121.011 121.223 0.042 0.000 2.131 241 L HA -0.157 4.184 4.340 0.001 0.000 0.210 241 L C 2.484 179.385 176.870 0.050 0.000 1.092 241 L CA 1.041 55.908 54.840 0.046 0.000 0.759 241 L CB -0.486 41.615 42.059 0.070 0.000 0.903 241 L HN 0.171 nan 8.230 nan 0.000 0.435 242 Q N -0.223 119.615 119.800 0.064 0.000 2.437 242 Q HA -0.067 4.274 4.340 0.001 0.000 0.210 242 Q C 0.955 176.984 176.000 0.048 0.000 0.972 242 Q CA 0.656 56.498 55.803 0.064 0.000 0.903 242 Q CB 0.109 28.897 28.738 0.083 0.000 0.967 242 Q HN 0.520 nan 8.270 nan 0.000 0.486 243 N N -1.118 117.604 118.700 0.036 0.000 2.238 243 N HA 0.116 4.856 4.740 0.001 0.000 0.222 243 N C 0.341 175.861 175.510 0.016 0.000 1.133 243 N CA 0.734 53.799 53.050 0.025 0.000 0.854 243 N CB 1.743 40.242 38.487 0.020 0.000 1.041 243 N HN 0.290 nan 8.380 nan 0.000 0.510 244 G N 0.252 109.062 108.800 0.016 0.000 2.163 244 G HA2 -0.202 3.758 3.960 0.001 0.000 0.213 244 G HA3 -0.202 3.758 3.960 0.001 0.000 0.213 244 G C 0.454 175.353 174.900 -0.002 0.000 0.991 244 G CA -0.277 44.827 45.100 0.007 0.000 0.653 244 G HN 0.495 nan 8.290 nan 0.000 0.518 245 G N 0.090 108.889 108.800 -0.001 0.000 2.491 245 G HA2 0.464 4.425 3.960 0.001 0.000 0.238 245 G HA3 0.464 4.425 3.960 0.001 0.000 0.238 245 G C 0.285 175.165 174.900 -0.033 0.000 1.277 245 G CA -0.101 44.993 45.100 -0.009 0.000 0.851 245 G HN 0.272 nan 8.290 nan 0.000 0.573 246 E N 0.770 120.941 120.200 -0.049 0.000 2.392 246 E HA 0.138 4.489 4.350 0.001 0.000 0.256 246 E C 0.860 177.365 176.600 -0.157 0.000 1.145 246 E CA -0.187 56.157 56.400 -0.093 0.000 0.929 246 E CB 0.690 30.341 29.700 -0.082 0.000 0.998 246 E HN 0.319 nan 8.360 nan 0.000 0.442 247 S N 0.916 116.447 115.700 -0.282 0.000 2.569 247 S HA 0.142 4.612 4.470 0.001 0.000 0.274 247 S C 0.052 174.376 174.600 -0.460 0.000 1.353 247 S CA 0.222 58.076 58.200 -0.576 0.000 1.023 247 S CB 0.339 62.933 63.200 -1.010 0.000 0.876 247 S HN 0.443 nan 8.310 nan 0.000 0.540 248 D N -0.696 119.414 120.400 -0.483 0.000 2.755 248 D HA 0.394 5.035 4.640 0.001 0.000 0.277 248 D C -1.663 174.440 176.300 -0.328 0.000 1.261 248 D CA -0.562 53.227 54.000 -0.353 0.000 0.759 248 D CB 0.802 41.311 40.800 -0.486 0.000 1.279 248 D HN 0.337 nan 8.370 nan 0.000 0.420 249 F N -0.069 119.448 119.950 -0.721 0.000 2.577 249 F HA 0.839 5.367 4.527 0.001 0.000 0.318 249 F C -1.487 173.783 175.800 -0.883 0.000 1.065 249 F CA -0.792 56.830 58.000 -0.630 0.000 0.929 249 F CB 1.459 40.295 39.000 -0.273 0.000 1.237 249 F HN 0.145 nan 8.300 nan 0.000 0.468 250 Y N 0.804 120.909 120.300 -0.324 0.000 2.433 250 Y HA 0.348 4.899 4.550 0.001 0.000 0.337 250 Y C -0.546 175.331 175.900 -0.038 0.000 1.026 250 Y CA -1.286 56.644 58.100 -0.283 0.000 1.037 250 Y CB 1.468 39.775 38.460 -0.256 0.000 1.245 250 Y HN 0.576 nan 8.280 nan 0.000 0.443 251 N N 2.904 121.685 118.700 0.135 0.000 2.530 251 N HA 0.454 5.195 4.740 0.001 0.000 0.273 251 N C -1.138 174.467 175.510 0.158 0.000 1.173 251 N CA -0.057 53.103 53.050 0.185 0.000 0.967 251 N CB 0.805 39.382 38.487 0.149 0.000 1.109 251 N HN 0.567 nan 8.380 nan 0.000 0.453 252 L N 0.552 121.875 121.223 0.166 0.000 2.385 252 L HA 0.742 5.083 4.340 0.001 0.000 0.273 252 L C 0.723 177.734 176.870 0.235 0.000 0.990 252 L CA -0.846 54.016 54.840 0.037 0.000 0.821 252 L CB 2.058 43.970 42.059 -0.244 0.000 1.279 252 L HN 0.475 nan 8.230 nan 0.000 0.412 253 G N 0.652 109.660 108.800 0.346 0.000 2.725 253 G HA2 0.262 4.223 3.960 0.001 0.000 0.288 253 G HA3 0.262 4.223 3.960 0.001 0.000 0.288 253 G C -1.494 173.636 174.900 0.383 0.000 1.399 253 G CA -0.452 44.856 45.100 0.346 0.000 0.859 253 G HN 0.530 nan 8.290 nan 0.000 0.479 254 N N 0.377 119.246 118.700 0.282 0.000 3.044 254 N HA 0.375 5.116 4.740 0.001 0.000 0.254 254 N C 1.193 176.755 175.510 0.087 0.000 1.253 254 N CA 0.757 53.948 53.050 0.235 0.000 0.944 254 N CB 0.441 39.140 38.487 0.353 0.000 1.217 254 N HN 1.131 nan 8.380 nan 0.000 0.498 255 G N 3.444 112.292 108.800 0.079 0.000 4.430 255 G HA2 -0.406 3.555 3.960 0.001 0.000 0.332 255 G HA3 -0.406 3.555 3.960 0.001 0.000 0.332 255 G C 0.733 175.613 174.900 -0.034 0.000 1.338 255 G CA 1.021 46.130 45.100 0.015 0.000 1.024 255 G HN 0.568 nan 8.290 nan 0.000 0.750 256 N N 0.037 118.651 118.700 -0.143 0.000 1.941 256 N HA 0.468 5.209 4.740 0.001 0.000 0.229 256 N C 0.466 175.828 175.510 -0.247 0.000 1.397 256 N CA 1.807 54.767 53.050 -0.150 0.000 0.824 256 N CB 1.229 39.646 38.487 -0.116 0.000 1.083 256 N HN 2.101 nan 8.380 nan 0.000 0.488 257 G N -0.008 108.497 108.800 -0.491 0.000 2.699 257 G HA2 -0.109 3.852 3.960 0.001 0.000 0.686 257 G HA3 -0.109 3.852 3.960 0.001 0.000 0.686 257 G C -1.060 173.449 174.900 -0.652 0.000 1.301 257 G CA -0.642 44.150 45.100 -0.514 0.000 0.816 257 G HN 0.092 nan 8.290 nan 0.000 0.595 258 F N 0.590 120.674 119.950 0.222 0.000 2.563 258 F HA 0.748 5.275 4.527 0.001 0.000 0.316 258 F C 0.918 176.808 175.800 0.151 0.000 1.076 258 F CA -0.261 57.832 58.000 0.155 0.000 0.921 258 F CB 2.472 41.528 39.000 0.093 0.000 1.209 258 F HN 0.832 nan 8.300 nan 0.000 0.462 259 S N 0.335 116.190 115.700 0.258 0.000 2.672 259 S HA 0.382 4.852 4.470 0.001 0.000 0.276 259 S C 0.698 175.377 174.600 0.131 0.000 1.207 259 S CA -0.746 57.549 58.200 0.158 0.000 1.002 259 S CB 1.512 64.778 63.200 0.111 0.000 0.998 259 S HN 0.435 nan 8.310 nan 0.000 0.542 260 V N 1.618 121.600 119.914 0.114 0.000 2.287 260 V HA -0.136 3.984 4.120 0.001 0.000 0.248 260 V C 2.721 178.839 176.094 0.040 0.000 1.053 260 V CA 2.360 64.712 62.300 0.087 0.000 1.027 260 V CB -1.106 30.785 31.823 0.113 0.000 0.646 260 V HN 0.969 nan 8.190 nan 0.000 0.447 261 K N 0.301 120.729 120.400 0.048 0.000 2.057 261 K HA -0.163 4.157 4.320 0.001 0.000 0.207 261 K C 2.118 178.721 176.600 0.004 0.000 1.049 261 K CA 1.526 57.826 56.287 0.022 0.000 0.931 261 K CB -0.297 32.222 32.500 0.032 0.000 0.714 261 K HN 0.535 nan 8.250 nan 0.000 0.440 262 E N -0.062 120.153 120.200 0.024 0.000 2.058 262 E HA -0.210 4.141 4.350 0.001 0.000 0.194 262 E C 2.019 178.582 176.600 -0.061 0.000 0.997 262 E CA 1.699 58.105 56.400 0.010 0.000 0.801 262 E CB -0.183 29.566 29.700 0.081 0.000 0.746 262 E HN 0.321 nan 8.360 nan 0.000 0.450 263 I N 0.491 121.010 120.570 -0.085 0.000 2.179 263 I HA -0.262 3.909 4.170 0.001 0.000 0.242 263 I C 2.373 178.404 176.117 -0.143 0.000 1.088 263 I CA 0.871 62.066 61.300 -0.174 0.000 1.357 263 I CB -0.197 37.670 38.000 -0.222 0.000 1.051 263 I HN -0.011 nan 8.210 nan 0.000 0.409 264 V N 0.499 120.357 119.914 -0.094 0.000 2.515 264 V HA -0.243 3.878 4.120 0.001 0.000 0.250 264 V C 2.004 178.043 176.094 -0.091 0.000 1.058 264 V CA 1.699 63.944 62.300 -0.091 0.000 1.064 264 V CB -0.744 31.042 31.823 -0.061 0.000 0.675 264 V HN 0.387 nan 8.190 nan 0.000 0.461 265 D N 1.005 121.361 120.400 -0.072 0.000 2.097 265 D HA -0.142 4.499 4.640 0.001 0.000 0.195 265 D C 2.264 178.510 176.300 -0.090 0.000 0.989 265 D CA 1.790 55.750 54.000 -0.066 0.000 0.827 265 D CB -0.333 40.441 40.800 -0.043 0.000 0.966 265 D HN 0.449 nan 8.370 nan 0.000 0.456 266 A N 0.648 123.401 122.820 -0.112 0.000 1.972 266 A HA -0.110 4.211 4.320 0.001 0.000 0.219 266 A C 2.531 180.015 177.584 -0.165 0.000 1.169 266 A CA 1.101 53.057 52.037 -0.136 0.000 0.635 266 A CB -0.597 18.300 19.000 -0.171 0.000 0.810 266 A HN 0.143 nan 8.150 nan 0.000 0.446 267 V N -0.307 119.495 119.914 -0.188 0.000 2.244 267 V HA -0.264 3.857 4.120 0.001 0.000 0.244 267 V C 2.499 178.455 176.094 -0.230 0.000 1.042 267 V CA 2.193 64.343 62.300 -0.249 0.000 1.006 267 V CB -0.885 30.789 31.823 -0.249 0.000 0.641 267 V HN 0.534 nan 8.190 nan 0.000 0.446 268 R N -0.249 120.156 120.500 -0.157 0.000 2.165 268 R HA -0.241 4.100 4.340 0.001 0.000 0.254 268 R C 2.375 178.615 176.300 -0.100 0.000 1.153 268 R CA 2.231 58.266 56.100 -0.109 0.000 0.971 268 R CB -0.283 29.970 30.300 -0.077 0.000 0.878 268 R HN 0.630 nan 8.270 nan 0.000 0.449 269 E N -0.558 119.579 120.200 -0.104 0.000 2.033 269 E HA -0.112 4.238 4.350 0.001 0.000 0.189 269 E C 2.009 178.553 176.600 -0.094 0.000 0.979 269 E CA 1.270 57.621 56.400 -0.081 0.000 0.802 269 E CB 0.049 29.708 29.700 -0.069 0.000 0.763 269 E HN 0.138 nan 8.360 nan 0.000 0.449 270 V N 1.601 121.428 119.914 -0.145 0.000 2.720 270 V HA -0.183 3.938 4.120 0.001 0.000 0.256 270 V C 2.335 178.323 176.094 -0.176 0.000 1.082 270 V CA 2.123 64.337 62.300 -0.144 0.000 1.101 270 V CB -0.708 31.002 31.823 -0.188 0.000 0.693 270 V HN 0.425 nan 8.190 nan 0.000 0.479 271 T N -3.568 110.819 114.554 -0.279 0.000 3.054 271 T HA 0.163 4.514 4.350 0.001 0.000 0.255 271 T C 1.062 175.757 174.700 -0.008 0.000 1.035 271 T CA 0.664 62.586 62.100 -0.296 0.000 0.941 271 T CB -1.043 67.445 68.868 -0.633 0.000 1.026 271 T HN 0.790 nan 8.240 nan 0.000 0.533 272 N N 0.745 119.439 118.700 -0.009 0.000 2.712 272 N HA -0.250 4.491 4.740 0.001 0.000 0.263 272 N C -0.132 175.408 175.510 0.051 0.000 0.954 272 N CA 1.591 54.652 53.050 0.017 0.000 0.812 272 N CB -2.490 36.015 38.487 0.029 0.000 0.912 272 N HN 1.014 nan 8.380 nan 0.000 0.551 273 H N -2.355 116.659 119.070 -0.094 0.000 2.851 273 H HA 0.525 5.082 4.556 0.001 0.000 0.372 273 H C 1.017 176.289 175.328 -0.095 0.000 1.158 273 H CA -0.305 55.690 56.048 -0.089 0.000 1.159 273 H CB 1.574 31.261 29.762 -0.124 0.000 1.757 273 H HN 0.271 nan 8.280 nan 0.000 0.546 274 E N 2.873 122.916 120.200 -0.261 0.000 2.012 274 E HA -0.035 4.315 4.350 0.001 0.000 0.197 274 E C -0.128 176.470 176.600 -0.004 0.000 1.007 274 E CA 1.537 57.861 56.400 -0.126 0.000 0.816 274 E CB -0.171 29.422 29.700 -0.178 0.000 0.762 274 E HN 0.581 nan 8.360 nan 0.000 0.451 275 I N 0.811 121.445 120.570 0.106 0.000 8.030 275 I HA -0.193 3.978 4.170 0.001 0.000 0.126 275 I C -2.542 173.571 176.117 -0.007 0.000 1.796 275 I CA -0.308 61.020 61.300 0.046 0.000 2.138 275 I CB -1.070 36.920 38.000 -0.016 0.000 3.659 275 I HN 0.050 nan 8.210 nan 0.000 0.199 276 P HA 0.478 nan 4.420 nan 0.000 0.276 276 P C -0.582 176.698 177.300 -0.033 0.000 1.235 276 P CA -0.160 62.926 63.100 -0.024 0.000 0.772 276 P CB 1.288 32.976 31.700 -0.020 0.000 0.871 277 A N 2.219 125.015 122.820 -0.041 0.000 2.343 277 A HA 0.501 4.822 4.320 0.001 0.000 0.308 277 A C -0.554 176.993 177.584 -0.061 0.000 1.092 277 A CA -0.571 51.435 52.037 -0.052 0.000 0.751 277 A CB 0.978 19.949 19.000 -0.048 0.000 1.203 277 A HN 0.525 nan 8.150 nan 0.000 0.452 278 E N 2.164 122.313 120.200 -0.085 0.000 2.221 278 E HA 0.644 4.994 4.350 0.001 0.000 0.268 278 E C -1.214 175.303 176.600 -0.139 0.000 0.933 278 E CA -0.542 55.800 56.400 -0.097 0.000 0.809 278 E CB 1.838 31.479 29.700 -0.098 0.000 1.190 278 E HN 0.425 nan 8.360 nan 0.000 0.406 279 V N 1.652 121.492 119.914 -0.123 0.000 2.713 279 V HA 0.770 4.891 4.120 0.001 0.000 0.307 279 V C 0.137 176.130 176.094 -0.169 0.000 1.052 279 V CA -0.272 61.944 62.300 -0.141 0.000 0.967 279 V CB 1.213 32.988 31.823 -0.081 0.000 1.019 279 V HN 0.863 nan 8.190 nan 0.000 0.459 280 A N 3.984 126.684 122.820 -0.200 0.000 2.504 280 A HA 0.972 5.293 4.320 0.001 0.000 0.285 280 A C -2.852 174.725 177.584 -0.013 0.000 1.261 280 A CA -1.575 50.376 52.037 -0.143 0.000 0.741 280 A CB 1.177 19.987 19.000 -0.317 0.000 1.327 280 A HN 0.631 nan 8.150 nan 0.000 0.441 281 P HA 0.135 nan 4.420 nan 0.000 0.271 281 P C 0.021 177.404 177.300 0.139 0.000 1.238 281 P CA -0.050 63.101 63.100 0.086 0.000 0.794 281 P CB 0.492 32.254 31.700 0.104 0.000 0.959 282 R N 0.199 120.726 120.500 0.045 0.000 2.900 282 R HA 0.316 4.657 4.340 0.001 0.000 0.198 282 R C 0.481 176.851 176.300 0.115 0.000 1.053 282 R CA -0.124 55.994 56.100 0.029 0.000 1.132 282 R CB 0.285 30.529 30.300 -0.094 0.000 1.041 282 R HN 0.466 nan 8.270 nan 0.000 0.499 283 R N -1.205 119.364 120.500 0.115 0.000 2.698 283 R HA 0.382 4.723 4.340 0.001 0.000 0.275 283 R C -1.348 174.991 176.300 0.066 0.000 1.001 283 R CA -0.748 55.397 56.100 0.075 0.000 0.896 283 R CB 2.096 32.431 30.300 0.057 0.000 1.218 283 R HN 0.665 nan 8.270 nan 0.000 0.462 284 A N 1.709 124.552 122.820 0.039 0.000 2.546 284 A HA 0.441 4.762 4.320 0.001 0.000 0.243 284 A C 1.085 178.695 177.584 0.044 0.000 1.063 284 A CA 1.213 53.271 52.037 0.036 0.000 0.757 284 A CB -0.701 18.312 19.000 0.022 0.000 0.991 284 A HN 0.944 nan 8.150 nan 0.000 0.503 285 G N 2.174 111.004 108.800 0.050 0.000 2.561 285 G HA2 -0.204 3.757 3.960 0.001 0.000 0.289 285 G HA3 -0.204 3.757 3.960 0.001 0.000 0.289 285 G C 0.150 175.099 174.900 0.081 0.000 1.169 285 G CA 0.926 46.060 45.100 0.056 0.000 0.980 285 G HN 1.894 nan 8.290 nan 0.000 0.550 286 D N 0.894 121.334 120.400 0.068 0.000 3.763 286 D HA -0.069 4.572 4.640 0.001 0.000 0.232 286 D C -1.543 174.808 176.300 0.086 0.000 1.108 286 D CA 1.238 55.283 54.000 0.074 0.000 1.117 286 D CB -0.002 40.876 40.800 0.130 0.000 0.846 286 D HN 0.516 nan 8.370 nan 0.000 0.405 287 P HA 0.194 nan 4.420 nan 0.000 0.274 287 P C 0.512 177.721 177.300 -0.151 0.000 1.246 287 P CA -0.309 62.778 63.100 -0.021 0.000 0.795 287 P CB 0.959 32.633 31.700 -0.045 0.000 1.006 288 A N 2.057 124.828 122.820 -0.082 0.000 1.902 288 A HA -0.112 4.209 4.320 0.001 0.000 0.217 288 A C 1.281 178.748 177.584 -0.195 0.000 1.181 288 A CA 1.274 53.220 52.037 -0.153 0.000 0.623 288 A CB -0.409 18.600 19.000 0.014 0.000 0.818 288 A HN 0.520 nan 8.150 nan 0.000 0.443 289 R N -0.897 119.521 120.500 -0.137 0.000 2.480 289 R HA 0.636 4.977 4.340 0.001 0.000 0.306 289 R C -1.667 174.522 176.300 -0.184 0.000 0.958 289 R CA -0.349 55.667 56.100 -0.140 0.000 0.861 289 R CB 1.316 31.567 30.300 -0.083 0.000 1.171 289 R HN 0.273 nan 8.270 nan 0.000 0.445 290 L N 4.475 125.532 121.223 -0.277 0.000 2.490 290 L HA 0.422 4.762 4.340 0.001 0.000 0.256 290 L C -1.387 175.182 176.870 -0.502 0.000 1.089 290 L CA -0.628 53.922 54.840 -0.484 0.000 0.916 290 L CB 1.795 43.377 42.059 -0.795 0.000 1.188 290 L HN 0.323 nan 8.230 nan 0.000 0.476 291 V N 1.664 121.491 119.914 -0.144 0.000 2.623 291 V HA 0.598 4.719 4.120 0.001 0.000 0.304 291 V C 0.184 176.406 176.094 0.212 0.000 1.054 291 V CA -0.601 61.729 62.300 0.051 0.000 0.882 291 V CB 1.958 33.771 31.823 -0.016 0.000 1.002 291 V HN 0.645 nan 8.190 nan 0.000 0.424 292 A N 3.503 126.531 122.820 0.347 0.000 2.310 292 A HA 0.757 5.078 4.320 0.001 0.000 0.299 292 A C 0.655 178.327 177.584 0.147 0.000 1.147 292 A CA 0.015 52.187 52.037 0.225 0.000 0.818 292 A CB 0.819 19.942 19.000 0.206 0.000 1.096 292 A HN 1.225 nan 8.150 nan 0.000 0.495 293 S N 1.557 117.307 115.700 0.083 0.000 2.587 293 S HA 0.342 4.813 4.470 0.001 0.000 0.260 293 S C 0.591 175.275 174.600 0.141 0.000 1.353 293 S CA 0.448 58.701 58.200 0.088 0.000 0.995 293 S CB 0.947 64.174 63.200 0.044 0.000 0.912 293 S HN 0.815 nan 8.310 nan 0.000 0.568 294 S N -0.335 115.462 115.700 0.161 0.000 2.661 294 S HA 0.154 4.625 4.470 0.001 0.000 0.275 294 S C 1.451 176.179 174.600 0.213 0.000 1.075 294 S CA -0.155 58.195 58.200 0.250 0.000 1.251 294 S CB -0.159 63.264 63.200 0.371 0.000 1.167 294 S HN 0.777 nan 8.310 nan 0.000 0.648 295 Q N 2.339 122.220 119.800 0.135 0.000 2.096 295 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 295 Q C 1.955 178.013 176.000 0.097 0.000 0.982 295 Q CA 1.320 57.184 55.803 0.102 0.000 0.850 295 Q CB -0.057 28.719 28.738 0.063 0.000 0.901 295 Q HN 0.399 nan 8.270 nan 0.000 0.422 296 K N -0.326 120.125 120.400 0.086 0.000 2.026 296 K HA -0.141 4.180 4.320 0.001 0.000 0.208 296 K C 2.024 178.716 176.600 0.153 0.000 1.048 296 K CA 1.096 57.438 56.287 0.091 0.000 0.929 296 K CB -0.196 32.322 32.500 0.029 0.000 0.713 296 K HN 0.247 nan 8.250 nan 0.000 0.439 297 A N 1.568 124.482 122.820 0.156 0.000 1.948 297 A HA -0.238 4.082 4.320 0.001 0.000 0.220 297 A C 1.916 179.567 177.584 0.111 0.000 1.177 297 A CA 1.926 53.987 52.037 0.041 0.000 0.636 297 A CB -0.340 18.647 19.000 -0.023 0.000 0.815 297 A HN 0.322 nan 8.150 nan 0.000 0.449 298 K N -0.597 119.921 120.400 0.197 0.000 2.031 298 K HA -0.072 4.249 4.320 0.001 0.000 0.205 298 K C 1.999 178.651 176.600 0.087 0.000 1.049 298 K CA 1.423 57.815 56.287 0.175 0.000 0.939 298 K CB -0.152 32.441 32.500 0.154 0.000 0.717 298 K HN 0.599 nan 8.250 nan 0.000 0.438 299 E N 0.559 120.802 120.200 0.071 0.000 2.106 299 E HA -0.117 4.234 4.350 0.001 0.000 0.192 299 E C 1.762 178.383 176.600 0.035 0.000 0.984 299 E CA 0.824 57.251 56.400 0.045 0.000 0.806 299 E CB 0.234 29.959 29.700 0.041 0.000 0.750 299 E HN 0.120 nan 8.360 nan 0.000 0.458 300 K N 0.141 120.566 120.400 0.042 0.000 2.166 300 K HA 0.083 4.404 4.320 0.001 0.000 0.201 300 K C 1.916 178.497 176.600 -0.033 0.000 1.052 300 K CA 0.627 56.936 56.287 0.036 0.000 0.969 300 K CB 0.271 32.865 32.500 0.157 0.000 0.761 300 K HN 0.159 nan 8.250 nan 0.000 0.459 301 L N -0.429 120.741 121.223 -0.090 0.000 2.766 301 L HA 0.242 4.583 4.340 0.001 0.000 0.242 301 L C 0.862 177.709 176.870 -0.039 0.000 1.136 301 L CA 0.249 55.016 54.840 -0.121 0.000 0.933 301 L CB 0.237 42.143 42.059 -0.255 0.000 1.241 301 L HN 0.313 nan 8.230 nan 0.000 0.522 302 G N -0.110 108.699 108.800 0.015 0.000 2.166 302 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 302 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 302 G C 0.067 175.023 174.900 0.094 0.000 0.986 302 G CA 0.050 45.171 45.100 0.035 0.000 0.683 302 G HN 0.349 nan 8.290 nan 0.000 0.527 303 W N 1.040 122.284 121.300 -0.094 0.000 2.477 303 W HA 0.389 5.049 4.660 0.001 0.000 0.339 303 W C 0.189 176.679 176.519 -0.049 0.000 1.195 303 W CA 0.890 58.188 57.345 -0.078 0.000 1.324 303 W CB 0.536 29.958 29.460 -0.063 0.000 1.170 303 W HN 0.210 nan 8.180 nan 0.000 0.570 304 D N 7.095 127.224 120.400 -0.452 0.000 2.668 304 D HA 0.205 4.846 4.640 0.001 0.000 0.247 304 D C -2.555 173.368 176.300 -0.629 0.000 1.268 304 D CA -1.303 52.423 54.000 -0.457 0.000 0.842 304 D CB 0.510 41.181 40.800 -0.216 0.000 1.399 304 D HN 0.048 nan 8.370 nan 0.000 0.530 305 P HA 0.145 nan 4.420 nan 0.000 0.268 305 P C 0.550 177.585 177.300 -0.442 0.000 1.204 305 P CA -0.220 62.438 63.100 -0.736 0.000 0.768 305 P CB 0.996 32.204 31.700 -0.820 0.000 0.842 306 R N 1.800 122.023 120.500 -0.462 0.000 2.210 306 R HA 0.055 4.396 4.340 0.001 0.000 0.203 306 R C 0.138 176.078 176.300 -0.601 0.000 1.010 306 R CA 0.654 56.392 56.100 -0.603 0.000 1.008 306 R CB -0.398 29.410 30.300 -0.822 0.000 0.923 306 R HN 0.416 nan 8.270 nan 0.000 0.469 307 Y N 1.989 122.248 120.300 -0.069 0.000 2.958 307 Y HA 0.182 4.733 4.550 0.001 0.000 0.336 307 Y C 1.326 177.283 175.900 0.095 0.000 1.160 307 Y CA -1.030 57.095 58.100 0.041 0.000 1.292 307 Y CB 1.238 39.762 38.460 0.107 0.000 1.306 307 Y HN -0.148 nan 8.280 nan 0.000 0.547 308 V N -2.328 117.681 119.914 0.158 0.000 3.129 308 V HA 0.012 4.133 4.120 0.001 0.000 0.259 308 V C 0.452 176.707 176.094 0.268 0.000 1.116 308 V CA 0.451 62.864 62.300 0.188 0.000 1.127 308 V CB -0.276 31.604 31.823 0.093 0.000 0.742 308 V HN 0.477 nan 8.190 nan 0.000 0.474 309 N N 1.463 120.275 118.700 0.186 0.000 2.419 309 N HA 0.348 5.089 4.740 0.001 0.000 0.277 309 N C 1.112 176.579 175.510 -0.071 0.000 1.006 309 N CA 0.243 53.343 53.050 0.084 0.000 0.923 309 N CB 2.066 40.590 38.487 0.061 0.000 1.140 309 N HN 0.185 nan 8.380 nan 0.000 0.488 310 V N 1.412 121.084 119.914 -0.403 0.000 2.469 310 V HA -0.234 3.887 4.120 0.001 0.000 0.251 310 V C 2.127 178.042 176.094 -0.298 0.000 1.064 310 V CA 1.350 63.300 62.300 -0.583 0.000 1.066 310 V CB -0.501 30.728 31.823 -0.989 0.000 0.667 310 V HN 0.602 nan 8.190 nan 0.000 0.461 311 K N 1.002 121.279 120.400 -0.206 0.000 2.057 311 K HA -0.176 4.145 4.320 0.001 0.000 0.207 311 K C 2.357 178.875 176.600 -0.137 0.000 1.049 311 K CA 2.174 58.370 56.287 -0.150 0.000 0.931 311 K CB -0.363 32.079 32.500 -0.098 0.000 0.714 311 K HN 0.797 nan 8.250 nan 0.000 0.440 312 T N -0.589 113.911 114.554 -0.091 0.000 2.896 312 T HA -0.033 4.318 4.350 0.001 0.000 0.263 312 T C 1.992 176.578 174.700 -0.191 0.000 1.050 312 T CA 0.689 62.709 62.100 -0.132 0.000 1.140 312 T CB -0.306 68.607 68.868 0.076 0.000 0.877 312 T HN 0.085 nan 8.240 nan 0.000 0.457 313 I N 1.185 121.744 120.570 -0.018 0.000 2.127 313 I HA -0.144 4.027 4.170 0.001 0.000 0.241 313 I C 2.509 178.567 176.117 -0.098 0.000 1.075 313 I CA 1.549 62.844 61.300 -0.009 0.000 1.334 313 I CB -0.405 37.579 38.000 -0.027 0.000 1.040 313 I HN 0.179 nan 8.210 nan 0.000 0.405 314 I N 0.332 120.822 120.570 -0.133 0.000 2.163 314 I HA -0.329 3.842 4.170 0.001 0.000 0.243 314 I C 2.481 178.580 176.117 -0.031 0.000 1.085 314 I CA 1.539 62.778 61.300 -0.102 0.000 1.347 314 I CB -0.496 37.406 38.000 -0.164 0.000 1.044 314 I HN 0.258 nan 8.210 nan 0.000 0.408 315 E N 0.158 120.294 120.200 -0.107 0.000 2.068 315 E HA -0.321 4.030 4.350 0.001 0.000 0.207 315 E C 2.060 178.660 176.600 -0.000 0.000 1.032 315 E CA 2.260 58.617 56.400 -0.071 0.000 0.839 315 E CB -0.305 29.253 29.700 -0.236 0.000 0.758 315 E HN 0.636 nan 8.360 nan 0.000 0.457 316 H N -0.420 118.699 119.070 0.081 0.000 2.319 316 H HA -0.129 4.428 4.556 0.001 0.000 0.299 316 H C 2.069 177.473 175.328 0.127 0.000 1.092 316 H CA 1.135 57.227 56.048 0.074 0.000 1.302 316 H CB -0.162 29.614 29.762 0.024 0.000 1.373 316 H HN 0.236 nan 8.280 nan 0.000 0.497 317 A N 1.124 124.084 122.820 0.232 0.000 1.933 317 A HA -0.200 4.120 4.320 0.001 0.000 0.218 317 A C 2.168 180.045 177.584 0.488 0.000 1.175 317 A CA 1.286 53.515 52.037 0.319 0.000 0.628 317 A CB -1.168 17.980 19.000 0.246 0.000 0.814 317 A HN 0.750 nan 8.150 nan 0.000 0.444 318 W N 0.790 122.167 121.300 0.127 0.000 2.355 318 W HA -0.260 4.401 4.660 0.001 0.000 0.309 318 W C 2.041 178.599 176.519 0.065 0.000 1.206 318 W CA 1.596 58.981 57.345 0.068 0.000 1.284 318 W CB -0.168 29.284 29.460 -0.014 0.000 1.145 318 W HN 0.500 nan 8.180 nan 0.000 0.502 319 N N 0.809 119.554 118.700 0.074 0.000 2.061 319 N HA -0.298 4.442 4.740 0.001 0.000 0.193 319 N C 1.789 177.277 175.510 -0.036 0.000 1.030 319 N CA 2.466 55.474 53.050 -0.069 0.000 0.856 319 N CB -1.481 37.032 38.487 0.044 0.000 1.023 319 N HN 0.477 nan 8.380 nan 0.000 0.424 320 W N 0.861 122.109 121.300 -0.085 0.000 2.304 320 W HA -0.271 4.389 4.660 0.001 0.000 0.328 320 W C 1.765 178.143 176.519 -0.235 0.000 1.242 320 W CA 2.035 59.272 57.345 -0.180 0.000 1.243 320 W CB -1.081 28.248 29.460 -0.218 0.000 1.170 320 W HN 0.304 nan 8.180 nan 0.000 0.460 321 H N 0.454 119.325 119.070 -0.331 0.000 2.390 321 H HA -0.220 4.337 4.556 0.001 0.000 0.298 321 H C 2.481 177.505 175.328 -0.508 0.000 1.106 321 H CA 2.818 58.570 56.048 -0.493 0.000 1.297 321 H CB -0.422 29.307 29.762 -0.055 0.000 1.375 321 H HN 0.338 nan 8.280 nan 0.000 0.509 322 Q N 0.415 119.953 119.800 -0.438 0.000 2.046 322 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 322 Q C 2.080 177.814 176.000 -0.443 0.000 0.975 322 Q CA 1.326 56.796 55.803 -0.556 0.000 0.836 322 Q CB 0.028 28.264 28.738 -0.837 0.000 0.896 322 Q HN 0.432 nan 8.270 nan 0.000 0.428 323 K N 0.091 120.233 120.400 -0.430 0.000 2.147 323 K HA -0.099 4.222 4.320 0.001 0.000 0.205 323 K C 0.427 176.739 176.600 -0.481 0.000 1.049 323 K CA 0.838 56.901 56.287 -0.373 0.000 0.936 323 K CB 0.272 32.605 32.500 -0.279 0.000 0.722 323 K HN 0.088 nan 8.250 nan 0.000 0.446 324 Q N -0.477 118.868 119.800 -0.758 0.000 2.907 324 Q HA 0.168 4.509 4.340 0.001 0.000 0.262 324 Q C -2.354 173.232 176.000 -0.690 0.000 0.997 324 Q CA -1.609 53.678 55.803 -0.860 0.000 0.797 324 Q CB 1.410 29.237 28.738 -1.518 0.000 1.228 324 Q HN 0.036 nan 8.270 nan 0.000 0.466 325 P HA -0.108 nan 4.420 nan 0.000 0.216 325 P C 0.650 177.839 177.300 -0.185 0.000 1.153 325 P CA 1.301 64.252 63.100 -0.248 0.000 0.848 325 P CB 0.484 32.077 31.700 -0.179 0.000 0.787 326 N N -1.342 117.243 118.700 -0.191 0.000 2.331 326 N HA 0.149 4.890 4.740 0.001 0.000 0.180 326 N C 1.124 176.564 175.510 -0.117 0.000 1.019 326 N CA 1.227 54.205 53.050 -0.119 0.000 0.881 326 N CB -0.086 38.341 38.487 -0.100 0.000 0.972 326 N HN 0.181 nan 8.380 nan 0.000 0.435 327 G N -1.184 107.475 108.800 -0.236 0.000 2.341 327 G HA2 -0.194 3.767 3.960 0.001 0.000 0.196 327 G HA3 -0.194 3.767 3.960 0.001 0.000 0.196 327 G C -0.973 173.741 174.900 -0.308 0.000 1.231 327 G CA -0.730 44.231 45.100 -0.231 0.000 1.155 327 G HN 0.083 nan 8.290 nan 0.000 0.529 328 Y N 0.480 120.680 120.300 -0.166 0.000 2.378 328 Y HA 0.555 5.105 4.550 0.001 0.000 0.351 328 Y C 2.105 177.929 175.900 -0.127 0.000 1.351 328 Y CA 0.549 58.570 58.100 -0.132 0.000 1.616 328 Y CB 0.701 39.027 38.460 -0.223 0.000 1.622 328 Y HN 0.624 nan 8.280 nan 0.000 0.568 329 E N -0.331 119.953 120.200 0.140 0.000 2.332 329 E HA 0.111 4.462 4.350 0.001 0.000 0.202 329 E C -0.499 176.144 176.600 0.071 0.000 0.877 329 E CA 0.213 56.652 56.400 0.065 0.000 0.979 329 E CB 0.737 30.465 29.700 0.047 0.000 0.969 329 E HN 0.448 nan 8.360 nan 0.000 0.495 330 K N 0.000 120.447 120.400 0.078 0.000 2.780 330 K HA 0.000 4.321 4.320 0.001 0.000 0.191 330 K CA 0.000 56.330 56.287 0.072 0.000 0.838 330 K CB 0.000 32.526 32.500 0.044 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543