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 1pfu_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAL PYANGSIHLG HMLEHIQADV WVRYQRMRGH EVNFICADDA DATA SEQUENCE HGTPIMLKAQ QLGITPEQMI GEMSQEHQTD FAGFNISYDN YHSTHSEENR DATA SEQUENCE QLSELIYSRL KENGFIKNRT ISQLYDPEKG MFLPDRFVKG TCPKCKSPDQ DATA SEQUENCE YGDNCEVCGA TYSPTELIEP KSVVSGATPV MRDSEHFFFD LPSFSEMLQA DATA SEQUENCE WTRSGALQEQ VANKMQEWFE SGLQQWDISR DAPYFGFEIP NAPGKYFYVW DATA SEQUENCE LDAPIGYMGS FKNLCDKRGD SVSFDEYWKK DSTAELYHFI GKDIVYFHSL DATA SEQUENCE FWPAMLEGSN FRKPSNLFVH GYVTVNGAKM SKSRGTFIKA STWLNHFDAD DATA SEQUENCE SLRYYYTAKL SSRIDDIDLN LEDFVQRVNA DIVNKVVNLA SRNAGFINKR DATA SEQUENCE FDGVLASELA DPQLYKTFTD AAEVIGEAWE SREFGKAVRE IMALADLANR DATA SEQUENCE YVDEQAPWVV AKQEGRDADL QAICSMGINL FRVLMTYLKP VLPKLTERAE DATA SEQUENCE AFLNTELTWD GIQQPLLGHK VNPFKALYNR IDMRQVEALV EASKEEV 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.654 177.584 0.117 0.000 1.274 4 A CA 0.000 52.123 52.037 0.144 0.000 0.836 4 A CB 0.000 19.058 19.000 0.096 0.000 0.831 5 K N 1.162 121.647 120.400 0.143 0.000 2.202 5 K HA 0.409 4.726 4.320 -0.005 0.000 0.264 5 K C -0.448 176.148 176.600 -0.008 0.000 1.010 5 K CA -0.091 56.154 56.287 -0.070 0.000 0.940 5 K CB 0.880 33.156 32.500 -0.373 0.000 0.983 5 K HN 0.534 nan 8.250 nan 0.000 0.475 6 K N 2.836 123.203 120.400 -0.055 0.000 2.293 6 K HA 0.392 4.710 4.320 -0.005 0.000 0.267 6 K C -0.679 175.930 176.600 0.015 0.000 1.010 6 K CA -0.296 55.977 56.287 -0.024 0.000 0.875 6 K CB 0.800 33.143 32.500 -0.262 0.000 1.106 6 K HN 0.408 nan 8.250 nan 0.000 0.450 7 I N 4.093 124.776 120.570 0.188 0.000 2.498 7 I HA 0.361 4.528 4.170 -0.005 0.000 0.290 7 I C -0.845 175.428 176.117 0.260 0.000 1.032 7 I CA -0.932 60.500 61.300 0.219 0.000 1.073 7 I CB 1.886 40.032 38.000 0.243 0.000 1.251 7 I HN 0.390 nan 8.210 nan 0.000 0.426 8 L N 7.328 128.633 121.223 0.137 0.000 2.319 8 L HA 0.679 5.016 4.340 -0.005 0.000 0.281 8 L C -1.283 175.637 176.870 0.082 0.000 1.005 8 L CA -0.561 54.262 54.840 -0.029 0.000 0.828 8 L CB 1.492 43.309 42.059 -0.403 0.000 1.227 8 L HN 0.344 nan 8.230 nan 0.000 0.415 9 V N 3.156 123.219 119.914 0.247 0.000 2.628 9 V HA 0.668 4.785 4.120 -0.005 0.000 0.306 9 V C 0.152 176.511 176.094 0.442 0.000 1.045 9 V CA -0.336 62.187 62.300 0.371 0.000 0.905 9 V CB 2.195 34.287 31.823 0.448 0.000 0.997 9 V HN 0.873 nan 8.190 nan 0.000 0.436 10 T N 0.566 115.351 114.554 0.384 0.000 2.887 10 T HA 0.705 5.053 4.350 -0.005 0.000 0.292 10 T C -0.716 174.230 174.700 0.409 0.000 1.087 10 T CA -0.612 61.702 62.100 0.357 0.000 1.009 10 T CB 1.762 70.641 68.868 0.018 0.000 1.203 10 T HN 0.626 nan 8.240 nan 0.000 0.518 11 C N 1.130 120.622 119.300 0.320 0.000 2.667 11 C HA 0.913 5.370 4.460 -0.005 0.000 0.323 11 C C 0.998 176.146 174.990 0.264 0.000 1.214 11 C CA -0.643 58.486 59.018 0.184 0.000 1.721 11 C CB 1.180 28.798 27.740 -0.204 0.000 2.275 11 C HN 1.267 nan 8.230 nan 0.000 0.491 12 A N 1.838 124.807 122.820 0.249 0.000 2.483 12 A HA 0.439 4.756 4.320 -0.005 0.000 0.238 12 A C -0.255 177.484 177.584 0.259 0.000 1.070 12 A CA 0.098 52.324 52.037 0.316 0.000 0.770 12 A CB -0.013 19.151 19.000 0.273 0.000 1.008 12 A HN 0.825 nan 8.150 nan 0.000 0.497 13 L N 3.164 124.469 121.223 0.137 0.000 2.369 13 L HA 0.250 4.587 4.340 -0.005 0.000 0.279 13 L C -2.146 174.795 176.870 0.118 0.000 1.108 13 L CA -1.629 53.234 54.840 0.038 0.000 0.852 13 L CB 0.382 42.340 42.059 -0.168 0.000 1.169 13 L HN 0.440 nan 8.230 nan 0.000 0.452 14 P HA -0.000 nan 4.420 nan 0.000 0.268 14 P C -0.753 176.699 177.300 0.252 0.000 1.204 14 P CA -0.054 63.188 63.100 0.237 0.000 0.768 14 P CB 0.312 32.050 31.700 0.063 0.000 0.842 15 Y N 1.828 122.200 120.300 0.121 0.000 2.511 15 Y HA 0.122 4.668 4.550 -0.006 0.000 0.332 15 Y C 1.547 177.546 175.900 0.166 0.000 1.177 15 Y CA -0.520 57.625 58.100 0.074 0.000 1.422 15 Y CB 0.808 39.310 38.460 0.070 0.000 1.271 15 Y HN 0.475 nan 8.280 nan 0.000 0.550 16 A N 3.480 126.135 122.820 -0.275 0.000 2.235 16 A HA -0.138 4.179 4.320 -0.005 0.000 0.208 16 A C 1.015 178.480 177.584 -0.199 0.000 1.172 16 A CA 0.844 52.751 52.037 -0.216 0.000 0.786 16 A CB -0.713 18.103 19.000 -0.306 0.000 0.804 16 A HN 0.788 nan 8.150 nan 0.000 0.479 17 N N -0.308 118.312 118.700 -0.134 0.000 2.321 17 N HA 0.341 5.078 4.740 -0.005 0.000 0.242 17 N C 0.126 175.713 175.510 0.130 0.000 1.141 17 N CA 0.534 53.579 53.050 -0.008 0.000 0.864 17 N CB 0.165 38.669 38.487 0.028 0.000 1.100 17 N HN 0.203 nan 8.380 nan 0.000 0.510 18 G N -1.224 107.689 108.800 0.189 0.000 2.720 18 G HA2 0.458 4.415 3.960 -0.005 0.000 0.295 18 G HA3 0.458 4.415 3.960 -0.005 0.000 0.295 18 G C -1.381 173.681 174.900 0.271 0.000 1.437 18 G CA -0.580 44.664 45.100 0.239 0.000 0.886 18 G HN 0.082 nan 8.290 nan 0.000 0.509 19 S N 0.271 116.101 115.700 0.216 0.000 2.603 19 S HA 0.408 4.875 4.470 -0.005 0.000 0.268 19 S C 0.742 175.325 174.600 -0.029 0.000 1.317 19 S CA -0.536 57.744 58.200 0.133 0.000 1.012 19 S CB 0.682 63.955 63.200 0.122 0.000 0.926 19 S HN 0.423 nan 8.310 nan 0.000 0.539 20 I N 3.378 123.775 120.570 -0.288 0.000 2.556 20 I HA 0.178 4.345 4.170 -0.005 0.000 0.284 20 I C 0.612 176.622 176.117 -0.178 0.000 1.114 20 I CA 0.216 61.178 61.300 -0.563 0.000 1.418 20 I CB -0.600 36.923 38.000 -0.795 0.000 1.394 20 I HN 0.778 nan 8.210 nan 0.000 0.552 21 H N 4.367 123.520 119.070 0.137 0.000 2.896 21 H HA 0.527 5.080 4.556 -0.004 0.000 0.318 21 H C 0.519 175.823 175.328 -0.041 0.000 1.409 21 H CA -0.991 55.028 56.048 -0.049 0.000 1.328 21 H CB 0.502 30.096 29.762 -0.280 0.000 1.940 21 H HN 0.319 nan 8.280 nan 0.000 0.665 22 L N -0.094 121.200 121.223 0.119 0.000 2.265 22 L HA -0.055 4.282 4.340 -0.005 0.000 0.215 22 L C 2.334 179.307 176.870 0.171 0.000 1.117 22 L CA 1.408 56.288 54.840 0.067 0.000 0.782 22 L CB -0.705 41.357 42.059 0.006 0.000 0.914 22 L HN 0.973 nan 8.230 nan 0.000 0.441 23 G N -0.809 108.223 108.800 0.387 0.000 2.404 23 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.215 23 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.215 23 G C 1.161 176.120 174.900 0.098 0.000 1.174 23 G CA 0.670 45.916 45.100 0.243 0.000 0.780 23 G HN 0.398 nan 8.290 nan 0.000 0.537 24 H N -0.275 118.799 119.070 0.007 0.000 2.319 24 H HA -0.019 4.534 4.556 -0.005 0.000 0.299 24 H C 2.756 178.174 175.328 0.150 0.000 1.092 24 H CA 1.663 57.742 56.048 0.051 0.000 1.302 24 H CB -0.045 29.650 29.762 -0.111 0.000 1.373 24 H HN 0.136 nan 8.280 nan 0.000 0.497 25 M N 0.036 119.724 119.600 0.147 0.000 2.202 25 M HA -0.116 4.361 4.480 -0.005 0.000 0.262 25 M C 2.231 178.578 176.300 0.077 0.000 1.063 25 M CA 0.858 56.183 55.300 0.041 0.000 1.097 25 M CB -0.882 31.547 32.600 -0.284 0.000 1.382 25 M HN 0.292 nan 8.290 nan 0.000 0.413 26 L N 0.666 121.839 121.223 -0.082 0.000 2.012 26 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 26 L C 2.354 179.027 176.870 -0.327 0.000 1.073 26 L CA 2.117 56.670 54.840 -0.477 0.000 0.748 26 L CB -0.770 40.844 42.059 -0.741 0.000 0.891 26 L HN 0.430 nan 8.230 nan 0.000 0.431 27 E N -1.686 118.341 120.200 -0.288 0.000 2.047 27 E HA -0.246 4.101 4.350 -0.005 0.000 0.191 27 E C 2.139 178.666 176.600 -0.122 0.000 0.987 27 E CA 1.231 57.472 56.400 -0.264 0.000 0.799 27 E CB -0.263 29.406 29.700 -0.052 0.000 0.752 27 E HN 0.675 nan 8.360 nan 0.000 0.449 28 H N 0.002 119.078 119.070 0.010 0.000 2.423 28 H HA -0.062 4.491 4.556 -0.005 0.000 0.297 28 H C 2.324 177.670 175.328 0.031 0.000 1.075 28 H CA 1.350 57.425 56.048 0.044 0.000 1.342 28 H CB 0.125 29.889 29.762 0.003 0.000 1.395 28 H HN 0.294 nan 8.280 nan 0.000 0.530 29 I N 0.743 121.393 120.570 0.133 0.000 2.286 29 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 29 I C 2.853 179.018 176.117 0.079 0.000 1.104 29 I CA 0.905 62.281 61.300 0.127 0.000 1.397 29 I CB -0.222 37.898 38.000 0.200 0.000 1.072 29 I HN 0.233 nan 8.210 nan 0.000 0.417 30 Q N 1.319 121.133 119.800 0.025 0.000 2.061 30 Q HA -0.252 4.085 4.340 -0.005 0.000 0.204 30 Q C 2.318 178.235 176.000 -0.139 0.000 0.984 30 Q CA 2.214 58.060 55.803 0.072 0.000 0.846 30 Q CB -0.119 28.588 28.738 -0.052 0.000 0.902 30 Q HN 0.527 nan 8.270 nan 0.000 0.421 31 A N 0.555 123.019 122.820 -0.593 0.000 1.933 31 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 31 A C 1.703 178.958 177.584 -0.549 0.000 1.175 31 A CA 1.821 53.181 52.037 -1.128 0.000 0.628 31 A CB -0.791 17.562 19.000 -1.078 0.000 0.814 31 A HN 0.629 nan 8.150 nan 0.000 0.444 32 D N -0.696 119.554 120.400 -0.250 0.000 2.144 32 D HA -0.110 4.527 4.640 -0.005 0.000 0.199 32 D C 1.758 177.973 176.300 -0.141 0.000 0.984 32 D CA 1.374 55.277 54.000 -0.161 0.000 0.834 32 D CB -0.009 40.828 40.800 0.061 0.000 0.955 32 D HN 0.146 nan 8.370 nan 0.000 0.465 33 V N -0.366 119.491 119.914 -0.095 0.000 2.295 33 V HA -0.178 3.940 4.120 -0.005 0.000 0.246 33 V C 1.946 177.943 176.094 -0.162 0.000 1.049 33 V CA 1.689 63.855 62.300 -0.223 0.000 1.024 33 V CB -0.704 30.887 31.823 -0.386 0.000 0.648 33 V HN 0.427 nan 8.190 nan 0.000 0.447 34 W N 0.331 121.573 121.300 -0.096 0.000 2.358 34 W HA -0.175 4.481 4.660 -0.006 0.000 0.303 34 W C 2.368 178.866 176.519 -0.036 0.000 1.208 34 W CA 2.000 59.376 57.345 0.052 0.000 1.274 34 W CB -0.366 29.227 29.460 0.220 0.000 1.138 34 W HN 0.019 nan 8.180 nan 0.000 0.515 35 V N 0.904 120.798 119.914 -0.035 0.000 2.295 35 V HA -0.310 3.807 4.120 -0.005 0.000 0.246 35 V C 2.431 178.411 176.094 -0.190 0.000 1.049 35 V CA 2.288 64.470 62.300 -0.196 0.000 1.024 35 V CB -0.799 30.740 31.823 -0.473 0.000 0.648 35 V HN 0.132 nan 8.190 nan 0.000 0.447 36 R N -1.304 119.097 120.500 -0.165 0.000 2.096 36 R HA -0.196 4.141 4.340 -0.005 0.000 0.235 36 R C 2.322 178.515 176.300 -0.179 0.000 1.127 36 R CA 1.951 57.968 56.100 -0.138 0.000 0.968 36 R CB -0.492 29.737 30.300 -0.118 0.000 0.861 36 R HN 0.647 nan 8.270 nan 0.000 0.440 37 Y N 1.891 121.976 120.300 -0.358 0.000 2.200 37 Y HA -0.213 4.334 4.550 -0.005 0.000 0.290 37 Y C 2.264 177.925 175.900 -0.398 0.000 1.137 37 Y CA 1.434 59.285 58.100 -0.415 0.000 1.163 37 Y CB -0.064 38.089 38.460 -0.511 0.000 0.988 37 Y HN -0.040 nan 8.280 nan 0.000 0.518 38 Q N 0.551 120.031 119.800 -0.534 0.000 2.124 38 Q HA -0.182 4.155 4.340 -0.005 0.000 0.202 38 Q C 2.311 178.096 176.000 -0.359 0.000 0.977 38 Q CA 1.749 57.255 55.803 -0.496 0.000 0.850 38 Q CB -0.419 28.055 28.738 -0.439 0.000 0.901 38 Q HN 0.571 nan 8.270 nan 0.000 0.429 39 R N -0.148 120.193 120.500 -0.265 0.000 2.092 39 R HA 0.034 4.371 4.340 -0.005 0.000 0.231 39 R C 2.374 178.533 176.300 -0.235 0.000 1.119 39 R CA 1.009 57.002 56.100 -0.179 0.000 0.970 39 R CB -0.208 30.037 30.300 -0.092 0.000 0.864 39 R HN 0.272 nan 8.270 nan 0.000 0.440 40 M N 0.136 119.560 119.600 -0.293 0.000 2.279 40 M HA -0.103 4.374 4.480 -0.005 0.000 0.264 40 M C 1.313 177.399 176.300 -0.356 0.000 1.062 40 M CA 1.310 56.466 55.300 -0.240 0.000 1.099 40 M CB 0.059 32.566 32.600 -0.154 0.000 1.394 40 M HN -0.087 nan 8.290 nan 0.000 0.426 41 R N 0.058 120.180 120.500 -0.631 0.000 2.320 41 R HA 0.183 4.521 4.340 -0.005 0.000 0.211 41 R C 1.186 177.083 176.300 -0.672 0.000 0.931 41 R CA 0.551 56.230 56.100 -0.702 0.000 1.071 41 R CB -0.833 28.918 30.300 -0.914 0.000 1.025 41 R HN 0.582 nan 8.270 nan 0.000 0.495 42 G N 0.603 109.118 108.800 -0.476 0.000 2.157 42 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.248 42 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.248 42 G C -0.131 174.601 174.900 -0.281 0.000 0.979 42 G CA 0.262 45.163 45.100 -0.332 0.000 0.650 42 G HN 0.530 nan 8.290 nan 0.000 0.529 43 H N 0.172 119.170 119.070 -0.120 0.000 2.546 43 H HA 0.503 5.056 4.556 -0.005 0.000 0.365 43 H C 0.521 175.835 175.328 -0.023 0.000 1.220 43 H CA 0.063 56.066 56.048 -0.075 0.000 1.386 43 H CB 0.892 30.590 29.762 -0.106 0.000 1.510 43 H HN 0.325 nan 8.280 nan 0.000 0.591 44 E N 1.925 122.226 120.200 0.168 0.000 2.105 44 E HA 0.245 4.592 4.350 -0.005 0.000 0.285 44 E C -1.308 175.404 176.600 0.187 0.000 1.055 44 E CA -0.469 56.026 56.400 0.158 0.000 0.843 44 E CB 0.402 30.206 29.700 0.174 0.000 1.067 44 E HN 0.245 nan 8.360 nan 0.000 0.398 45 V N 5.012 125.026 119.914 0.166 0.000 2.555 45 V HA 0.354 4.471 4.120 -0.005 0.000 0.302 45 V C -0.266 175.954 176.094 0.210 0.000 1.038 45 V CA -1.043 61.363 62.300 0.176 0.000 0.887 45 V CB 1.937 33.826 31.823 0.111 0.000 0.991 45 V HN 0.687 nan 8.190 nan 0.000 0.434 46 N N 3.398 122.233 118.700 0.224 0.000 2.573 46 N HA 0.341 5.078 4.740 -0.005 0.000 0.262 46 N C -1.482 174.234 175.510 0.342 0.000 1.029 46 N CA -0.338 52.866 53.050 0.256 0.000 0.882 46 N CB 1.751 40.349 38.487 0.185 0.000 1.204 46 N HN 0.585 nan 8.380 nan 0.000 0.519 47 F N 4.777 124.851 119.950 0.207 0.000 2.390 47 F HA 0.465 4.989 4.527 -0.005 0.000 0.361 47 F C -0.571 175.411 175.800 0.304 0.000 1.124 47 F CA -1.193 56.953 58.000 0.243 0.000 1.149 47 F CB 0.212 39.339 39.000 0.212 0.000 1.160 47 F HN 0.258 nan 8.300 nan 0.000 0.501 48 I N 5.825 126.648 120.570 0.421 0.000 2.530 48 I HA 0.423 4.590 4.170 -0.005 0.000 0.297 48 I C -0.040 176.133 176.117 0.093 0.000 1.011 48 I CA -0.546 60.889 61.300 0.226 0.000 1.107 48 I CB 1.157 39.342 38.000 0.309 0.000 1.285 48 I HN 0.632 nan 8.210 nan 0.000 0.436 49 C N 3.659 122.882 119.300 -0.128 0.000 3.293 49 C HA 0.965 5.422 4.460 -0.005 0.000 0.362 49 C C -1.138 173.457 174.990 -0.658 0.000 1.539 49 C CA 0.290 59.119 59.018 -0.314 0.000 1.201 49 C CB 1.542 28.993 27.740 -0.481 0.000 1.770 49 C HN 1.117 nan 8.230 nan 0.000 0.440 50 A N 1.627 123.897 122.820 -0.917 0.000 2.489 50 A HA 0.572 4.889 4.320 -0.005 0.000 0.293 50 A C -2.257 175.009 177.584 -0.530 0.000 1.004 50 A CA -0.340 51.131 52.037 -0.943 0.000 0.626 50 A CB 0.334 19.109 19.000 -0.374 0.000 1.345 50 A HN 0.738 nan 8.150 nan 0.000 0.447 51 D N 0.897 121.154 120.400 -0.238 0.000 2.255 51 D HA 0.470 5.107 4.640 -0.005 0.000 0.249 51 D C -0.934 175.277 176.300 -0.148 0.000 1.078 51 D CA 0.613 54.611 54.000 -0.005 0.000 0.896 51 D CB 1.292 42.147 40.800 0.091 0.000 1.194 51 D HN 0.415 nan 8.370 nan 0.000 0.429 52 D N 1.484 121.810 120.400 -0.124 0.000 2.411 52 D HA 0.311 4.948 4.640 -0.005 0.000 0.225 52 D C -0.250 175.869 176.300 -0.303 0.000 1.156 52 D CA -0.396 53.474 54.000 -0.216 0.000 0.874 52 D CB 0.795 41.539 40.800 -0.092 0.000 1.034 52 D HN 0.310 nan 8.370 nan 0.000 0.502 53 A N 4.014 126.600 122.820 -0.391 0.000 2.430 53 A HA 0.141 4.458 4.320 -0.005 0.000 0.243 53 A C 0.364 177.816 177.584 -0.220 0.000 1.254 53 A CA -0.029 51.797 52.037 -0.351 0.000 0.914 53 A CB -0.092 18.769 19.000 -0.232 0.000 0.998 53 A HN 0.655 nan 8.150 nan 0.000 0.515 54 H N -1.440 117.454 119.070 -0.293 0.000 2.615 54 H HA 0.627 5.178 4.556 -0.008 0.000 0.346 54 H C 0.561 175.785 175.328 -0.172 0.000 1.200 54 H CA -0.287 55.584 56.048 -0.296 0.000 1.264 54 H CB 1.653 31.169 29.762 -0.410 0.000 1.699 54 H HN 0.532 nan 8.280 nan 0.000 0.567 55 G N -0.359 108.321 108.800 -0.201 0.000 2.428 55 G HA2 -0.174 3.784 3.960 -0.005 0.000 0.681 55 G HA3 -0.174 3.784 3.960 -0.005 0.000 0.681 55 G C 0.466 175.167 174.900 -0.332 0.000 1.340 55 G CA -0.216 44.742 45.100 -0.237 0.000 0.915 55 G HN 0.538 nan 8.290 nan 0.000 0.645 56 T N 1.608 116.024 114.554 -0.231 0.000 2.708 56 T HA -0.043 4.304 4.350 -0.005 0.000 0.266 56 T C -0.076 174.575 174.700 -0.081 0.000 1.037 56 T CA 2.485 64.480 62.100 -0.175 0.000 1.146 56 T CB -0.769 68.073 68.868 -0.043 0.000 0.865 56 T HN 0.380 nan 8.240 nan 0.000 0.435 57 P HA -0.035 nan 4.420 nan 0.000 0.215 57 P C 1.475 178.827 177.300 0.086 0.000 1.157 57 P CA 1.004 64.248 63.100 0.240 0.000 0.874 57 P CB -0.182 31.749 31.700 0.386 0.000 0.790 58 I N -1.735 118.843 120.570 0.014 0.000 2.226 58 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 58 I C 2.540 178.523 176.117 -0.222 0.000 1.100 58 I CA 1.486 62.702 61.300 -0.140 0.000 1.374 58 I CB -0.511 37.357 38.000 -0.221 0.000 1.057 58 I HN -0.026 nan 8.210 nan 0.000 0.413 59 M N 0.837 120.299 119.600 -0.230 0.000 2.080 59 M HA -0.235 4.242 4.480 -0.005 0.000 0.260 59 M C 2.268 178.438 176.300 -0.216 0.000 1.068 59 M CA 1.977 57.108 55.300 -0.281 0.000 1.109 59 M CB -0.026 32.426 32.600 -0.247 0.000 1.342 59 M HN 0.182 nan 8.290 nan 0.000 0.405 60 L N -0.217 120.907 121.223 -0.166 0.000 2.093 60 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 60 L C 2.564 179.390 176.870 -0.073 0.000 1.085 60 L CA 1.209 55.975 54.840 -0.122 0.000 0.755 60 L CB -0.750 41.230 42.059 -0.131 0.000 0.904 60 L HN 0.363 nan 8.230 nan 0.000 0.435 61 K N 0.575 120.940 120.400 -0.058 0.000 2.026 61 K HA -0.176 4.141 4.320 -0.005 0.000 0.208 61 K C 2.199 178.743 176.600 -0.094 0.000 1.048 61 K CA 1.340 57.598 56.287 -0.047 0.000 0.929 61 K CB -0.099 32.378 32.500 -0.038 0.000 0.713 61 K HN 0.248 nan 8.250 nan 0.000 0.439 62 A N 1.054 123.780 122.820 -0.157 0.000 1.940 62 A HA -0.238 4.079 4.320 -0.005 0.000 0.219 62 A C 1.972 179.472 177.584 -0.140 0.000 1.176 62 A CA 1.613 53.540 52.037 -0.183 0.000 0.631 62 A CB -0.519 18.306 19.000 -0.291 0.000 0.814 62 A HN 0.480 nan 8.150 nan 0.000 0.446 63 Q N -0.866 118.857 119.800 -0.130 0.000 2.224 63 Q HA -0.187 4.150 4.340 -0.005 0.000 0.203 63 Q C 2.254 178.213 176.000 -0.067 0.000 0.970 63 Q CA 1.515 57.260 55.803 -0.098 0.000 0.865 63 Q CB -0.112 28.568 28.738 -0.097 0.000 0.922 63 Q HN 0.814 nan 8.270 nan 0.000 0.445 64 Q N -0.293 119.474 119.800 -0.055 0.000 2.096 64 Q HA -0.039 4.298 4.340 -0.005 0.000 0.197 64 Q C 1.823 177.801 176.000 -0.036 0.000 0.964 64 Q CA 0.544 56.327 55.803 -0.033 0.000 0.838 64 Q CB 0.158 28.888 28.738 -0.013 0.000 0.906 64 Q HN 0.268 nan 8.270 nan 0.000 0.444 65 L N -0.160 121.033 121.223 -0.049 0.000 2.362 65 L HA 0.007 4.344 4.340 -0.005 0.000 0.219 65 L C 1.142 177.982 176.870 -0.051 0.000 1.134 65 L CA 1.630 56.441 54.840 -0.049 0.000 0.807 65 L CB -1.302 40.720 42.059 -0.061 0.000 0.927 65 L HN 0.529 nan 8.230 nan 0.000 0.447 66 G N 1.338 110.104 108.800 -0.058 0.000 2.182 66 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.248 66 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.248 66 G C 0.201 175.064 174.900 -0.062 0.000 1.042 66 G CA 0.600 45.667 45.100 -0.054 0.000 0.775 66 G HN 0.490 nan 8.290 nan 0.000 0.501 67 I N -3.486 117.035 120.570 -0.083 0.000 3.095 67 I HA 0.832 4.999 4.170 -0.005 0.000 0.310 67 I C 0.480 176.520 176.117 -0.127 0.000 1.196 67 I CA -0.817 60.428 61.300 -0.091 0.000 0.985 67 I CB 1.731 39.678 38.000 -0.089 0.000 1.250 67 I HN 0.234 nan 8.210 nan 0.000 0.446 68 T N -0.315 114.164 114.554 -0.125 0.000 2.900 68 T HA 0.291 4.638 4.350 -0.005 0.000 0.307 68 T C -1.992 172.546 174.700 -0.271 0.000 1.065 68 T CA -1.024 60.976 62.100 -0.167 0.000 1.105 68 T CB 0.740 69.543 68.868 -0.107 0.000 0.979 68 T HN 0.520 nan 8.240 nan 0.000 0.544 69 P HA -0.035 nan 4.420 nan 0.000 0.218 69 P C 1.273 178.250 177.300 -0.539 0.000 1.149 69 P CA 0.837 63.477 63.100 -0.766 0.000 0.817 69 P CB 0.082 30.737 31.700 -1.742 0.000 0.785 70 E N -0.436 119.579 120.200 -0.307 0.000 2.058 70 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 70 E C 2.167 178.726 176.600 -0.070 0.000 0.997 70 E CA 1.179 57.548 56.400 -0.051 0.000 0.801 70 E CB -0.770 28.976 29.700 0.078 0.000 0.746 70 E HN 0.344 nan 8.360 nan 0.000 0.450 71 Q N 0.082 119.825 119.800 -0.096 0.000 2.050 71 Q HA -0.198 4.139 4.340 -0.005 0.000 0.202 71 Q C 2.241 178.177 176.000 -0.108 0.000 0.980 71 Q CA 1.596 57.350 55.803 -0.081 0.000 0.840 71 Q CB -0.142 28.550 28.738 -0.077 0.000 0.898 71 Q HN 0.358 nan 8.270 nan 0.000 0.424 72 M N 0.831 120.340 119.600 -0.153 0.000 2.080 72 M HA -0.173 4.304 4.480 -0.005 0.000 0.260 72 M C 2.152 178.350 176.300 -0.170 0.000 1.068 72 M CA 1.811 57.014 55.300 -0.163 0.000 1.109 72 M CB -0.242 32.237 32.600 -0.201 0.000 1.342 72 M HN 0.481 nan 8.290 nan 0.000 0.405 73 I N -2.527 117.934 120.570 -0.182 0.000 2.493 73 I HA 0.036 4.203 4.170 -0.005 0.000 0.254 73 I C 2.083 178.126 176.117 -0.123 0.000 1.160 73 I CA 1.385 62.587 61.300 -0.164 0.000 1.445 73 I CB -1.298 36.629 38.000 -0.122 0.000 1.086 73 I HN 0.289 nan 8.210 nan 0.000 0.433 74 G N 1.314 110.062 108.800 -0.088 0.000 2.402 74 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.216 74 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.216 74 G C 1.509 176.359 174.900 -0.084 0.000 1.162 74 G CA 0.682 45.746 45.100 -0.061 0.000 0.777 74 G HN 0.554 nan 8.290 nan 0.000 0.539 75 E N -0.126 120.013 120.200 -0.101 0.000 2.072 75 E HA -0.007 4.340 4.350 -0.005 0.000 0.191 75 E C 2.562 179.068 176.600 -0.156 0.000 0.985 75 E CA 0.603 56.940 56.400 -0.106 0.000 0.801 75 E CB -0.166 29.478 29.700 -0.094 0.000 0.750 75 E HN 0.273 nan 8.360 nan 0.000 0.452 76 M N 0.635 120.105 119.600 -0.217 0.000 2.229 76 M HA -0.104 4.373 4.480 -0.005 0.000 0.264 76 M C 2.551 178.541 176.300 -0.517 0.000 1.063 76 M CA 0.899 55.972 55.300 -0.379 0.000 1.114 76 M CB -0.495 31.859 32.600 -0.411 0.000 1.387 76 M HN 0.069 nan 8.290 nan 0.000 0.420 77 S N 0.090 115.611 115.700 -0.298 0.000 2.368 77 S HA -0.161 4.306 4.470 -0.005 0.000 0.225 77 S C 1.836 176.363 174.600 -0.123 0.000 1.030 77 S CA 1.121 59.227 58.200 -0.157 0.000 0.999 77 S CB 0.027 63.206 63.200 -0.034 0.000 0.844 77 S HN 0.445 nan 8.310 nan 0.000 0.459 78 Q N 0.780 120.513 119.800 -0.113 0.000 2.079 78 Q HA -0.101 4.236 4.340 -0.005 0.000 0.200 78 Q C 2.200 178.142 176.000 -0.096 0.000 0.974 78 Q CA 1.411 57.165 55.803 -0.081 0.000 0.840 78 Q CB -0.560 28.142 28.738 -0.060 0.000 0.898 78 Q HN 0.763 nan 8.270 nan 0.000 0.430 79 E N 0.258 120.381 120.200 -0.128 0.000 2.051 79 E HA -0.213 4.134 4.350 -0.005 0.000 0.192 79 E C 1.802 178.350 176.600 -0.086 0.000 0.991 79 E CA 0.997 57.336 56.400 -0.101 0.000 0.799 79 E CB -0.036 29.599 29.700 -0.107 0.000 0.748 79 E HN 0.554 nan 8.360 nan 0.000 0.449 80 H N -0.110 118.814 119.070 -0.244 0.000 2.290 80 H HA -0.120 4.433 4.556 -0.005 0.000 0.298 80 H C 2.438 177.479 175.328 -0.479 0.000 1.087 80 H CA 1.365 57.153 56.048 -0.433 0.000 1.291 80 H CB 0.068 29.668 29.762 -0.270 0.000 1.369 80 H HN 0.281 nan 8.280 nan 0.000 0.492 81 Q N -0.134 119.550 119.800 -0.193 0.000 2.170 81 Q HA -0.107 4.230 4.340 -0.005 0.000 0.203 81 Q C 2.220 178.197 176.000 -0.037 0.000 0.976 81 Q CA 1.550 57.249 55.803 -0.174 0.000 0.858 81 Q CB 0.043 28.646 28.738 -0.225 0.000 0.907 81 Q HN 0.400 nan 8.270 nan 0.000 0.433 82 T N 1.115 115.634 114.554 -0.058 0.000 2.777 82 T HA -0.128 4.219 4.350 -0.005 0.000 0.266 82 T C 1.087 175.786 174.700 -0.002 0.000 1.040 82 T CA 1.425 63.514 62.100 -0.018 0.000 1.141 82 T CB -0.202 68.649 68.868 -0.028 0.000 0.868 82 T HN 0.238 nan 8.240 nan 0.000 0.444 83 D N 0.594 120.946 120.400 -0.080 0.000 2.097 83 D HA 0.003 4.640 4.640 -0.005 0.000 0.197 83 D C 1.838 178.206 176.300 0.115 0.000 0.984 83 D CA 0.940 54.912 54.000 -0.045 0.000 0.826 83 D CB -0.491 40.163 40.800 -0.243 0.000 0.973 83 D HN 0.433 nan 8.370 nan 0.000 0.460 84 F N 1.259 121.268 119.950 0.098 0.000 2.171 84 F HA -0.136 4.388 4.527 -0.005 0.000 0.300 84 F C 2.510 178.412 175.800 0.171 0.000 1.090 84 F CA 0.632 58.719 58.000 0.144 0.000 1.293 84 F CB -0.105 38.996 39.000 0.167 0.000 1.013 84 F HN -0.063 nan 8.300 nan 0.000 0.486 85 A N 0.336 123.331 122.820 0.292 0.000 1.969 85 A HA -0.064 4.253 4.320 -0.005 0.000 0.218 85 A C 2.431 180.102 177.584 0.146 0.000 1.169 85 A CA 1.580 53.729 52.037 0.188 0.000 0.635 85 A CB -1.472 17.604 19.000 0.126 0.000 0.810 85 A HN 0.393 nan 8.150 nan 0.000 0.445 86 G N -2.128 106.748 108.800 0.127 0.000 2.471 86 G HA2 -0.049 3.908 3.960 -0.005 0.000 0.219 86 G HA3 -0.049 3.908 3.960 -0.005 0.000 0.219 86 G C 0.968 175.822 174.900 -0.076 0.000 1.125 86 G CA 0.687 45.793 45.100 0.010 0.000 0.775 86 G HN 0.461 nan 8.290 nan 0.000 0.548 87 F N 0.449 120.480 119.950 0.135 0.000 2.664 87 F HA 0.264 4.788 4.527 -0.005 0.000 0.303 87 F C 0.804 176.677 175.800 0.122 0.000 1.092 87 F CA -0.586 57.501 58.000 0.145 0.000 1.305 87 F CB 0.236 39.333 39.000 0.162 0.000 1.054 87 F HN 0.011 nan 8.300 nan 0.000 0.565 88 N N 1.349 120.181 118.700 0.220 0.000 2.740 88 N HA -0.178 4.559 4.740 -0.005 0.000 0.248 88 N C -0.754 174.820 175.510 0.108 0.000 1.062 88 N CA 0.442 53.578 53.050 0.144 0.000 0.704 88 N CB -1.281 37.279 38.487 0.121 0.000 0.968 88 N HN 0.087 nan 8.380 nan 0.000 0.547 89 I N 1.144 121.751 120.570 0.062 0.000 2.379 89 I HA 0.006 4.173 4.170 -0.005 0.000 0.290 89 I C 1.469 177.394 176.117 -0.320 0.000 1.063 89 I CA -0.006 61.200 61.300 -0.156 0.000 1.351 89 I CB 0.512 38.267 38.000 -0.407 0.000 1.410 89 I HN 0.144 nan 8.210 nan 0.000 0.505 90 S N 6.202 121.862 115.700 -0.067 0.000 3.227 90 S HA 0.122 4.589 4.470 -0.005 0.000 0.249 90 S C 0.104 174.780 174.600 0.127 0.000 1.322 90 S CA -0.550 57.685 58.200 0.058 0.000 1.253 90 S CB -1.252 62.036 63.200 0.147 0.000 1.076 90 S HN 0.356 nan 8.310 nan 0.000 0.471 91 Y N 1.150 121.478 120.300 0.046 0.000 2.702 91 Y HA 0.051 4.599 4.550 -0.003 0.000 0.336 91 Y C 1.443 177.400 175.900 0.096 0.000 1.235 91 Y CA -0.273 57.764 58.100 -0.105 0.000 1.492 91 Y CB 0.352 38.731 38.460 -0.136 0.000 1.308 91 Y HN 0.324 nan 8.280 nan 0.000 0.589 92 D N 0.679 121.263 120.400 0.307 0.000 2.333 92 D HA -0.035 4.602 4.640 -0.005 0.000 0.208 92 D C 0.004 176.427 176.300 0.205 0.000 0.984 92 D CA 0.842 54.990 54.000 0.246 0.000 0.873 92 D CB 0.293 41.249 40.800 0.259 0.000 0.935 92 D HN 0.605 nan 8.370 nan 0.000 0.521 93 N N -0.608 118.219 118.700 0.213 0.000 2.647 93 N HA 0.030 4.767 4.740 -0.005 0.000 0.259 93 N C -2.129 173.448 175.510 0.112 0.000 1.098 93 N CA -0.382 52.761 53.050 0.155 0.000 0.984 93 N CB 1.719 40.269 38.487 0.105 0.000 1.683 93 N HN -0.159 nan 8.380 nan 0.000 0.501 94 Y N 2.915 123.210 120.300 -0.009 0.000 2.363 94 Y HA 0.327 4.875 4.550 -0.003 0.000 0.325 94 Y C -0.405 175.531 175.900 0.060 0.000 0.984 94 Y CA -0.282 57.755 58.100 -0.105 0.000 1.248 94 Y CB 0.365 38.698 38.460 -0.211 0.000 1.116 94 Y HN 0.720 nan 8.280 nan 0.000 0.470 95 H N 1.827 120.776 119.070 -0.201 0.000 3.547 95 H HA 0.735 5.286 4.556 -0.008 0.000 0.202 95 H C -0.901 174.354 175.328 -0.122 0.000 1.614 95 H CA -0.250 55.747 56.048 -0.085 0.000 1.663 95 H CB 1.690 31.414 29.762 -0.064 0.000 1.038 95 H HN 0.433 nan 8.280 nan 0.000 0.903 96 S N -1.572 113.866 115.700 -0.437 0.000 2.537 96 S HA 0.236 4.703 4.470 -0.005 0.000 0.270 96 S C 0.457 174.863 174.600 -0.323 0.000 1.142 96 S CA -0.016 57.969 58.200 -0.358 0.000 0.870 96 S CB 0.709 63.718 63.200 -0.317 0.000 1.112 96 S HN 0.791 nan 8.310 nan 0.000 0.466 97 T N 0.375 114.743 114.554 -0.311 0.000 3.035 97 T HA 0.028 4.375 4.350 -0.005 0.000 0.268 97 T C 0.676 175.168 174.700 -0.347 0.000 1.109 97 T CA 1.081 62.977 62.100 -0.338 0.000 1.119 97 T CB -0.490 68.070 68.868 -0.513 0.000 0.900 97 T HN 0.649 nan 8.240 nan 0.000 0.503 98 H N 2.214 121.015 119.070 -0.447 0.000 2.788 98 H HA 0.570 5.125 4.556 -0.002 0.000 0.254 98 H C -0.342 174.964 175.328 -0.036 0.000 1.541 98 H CA -0.596 55.325 56.048 -0.213 0.000 1.295 98 H CB -0.326 29.339 29.762 -0.162 0.000 1.592 98 H HN 0.438 nan 8.280 nan 0.000 0.545 99 S N 1.456 117.148 115.700 -0.014 0.000 2.588 99 S HA 0.160 4.627 4.470 -0.005 0.000 0.269 99 S C 0.619 175.216 174.600 -0.006 0.000 1.157 99 S CA -1.001 57.160 58.200 -0.065 0.000 0.824 99 S CB 1.715 64.859 63.200 -0.093 0.000 1.126 99 S HN 0.353 nan 8.310 nan 0.000 0.464 100 E N 0.764 120.942 120.200 -0.036 0.000 2.150 100 E HA -0.044 4.303 4.350 -0.005 0.000 0.193 100 E C 1.386 177.922 176.600 -0.108 0.000 0.985 100 E CA 1.766 58.111 56.400 -0.093 0.000 0.814 100 E CB -0.282 29.376 29.700 -0.070 0.000 0.752 100 E HN 0.703 nan 8.360 nan 0.000 0.466 101 E N 0.068 120.246 120.200 -0.037 0.000 2.077 101 E HA -0.138 4.210 4.350 -0.005 0.000 0.193 101 E C 1.835 178.376 176.600 -0.099 0.000 0.989 101 E CA 1.312 57.664 56.400 -0.079 0.000 0.800 101 E CB -0.290 29.383 29.700 -0.045 0.000 0.746 101 E HN 0.333 nan 8.360 nan 0.000 0.452 102 N N 0.119 118.805 118.700 -0.024 0.000 2.216 102 N HA -0.149 4.588 4.740 -0.005 0.000 0.183 102 N C 1.966 177.353 175.510 -0.205 0.000 1.017 102 N CA 0.396 53.449 53.050 0.005 0.000 0.861 102 N CB 0.115 38.721 38.487 0.199 0.000 0.986 102 N HN 0.008 nan 8.380 nan 0.000 0.428 103 R N 1.040 121.204 120.500 -0.560 0.000 2.070 103 R HA -0.134 4.203 4.340 -0.005 0.000 0.233 103 R C 2.061 178.050 176.300 -0.518 0.000 1.137 103 R CA 1.590 57.003 56.100 -1.144 0.000 0.945 103 R CB -0.070 29.629 30.300 -1.002 0.000 0.845 103 R HN 0.383 nan 8.270 nan 0.000 0.430 104 Q N 0.178 119.790 119.800 -0.314 0.000 2.124 104 Q HA -0.146 4.191 4.340 -0.005 0.000 0.202 104 Q C 2.303 178.216 176.000 -0.145 0.000 0.977 104 Q CA 1.382 57.070 55.803 -0.191 0.000 0.850 104 Q CB -0.049 28.598 28.738 -0.153 0.000 0.901 104 Q HN 0.410 nan 8.270 nan 0.000 0.429 105 L N 0.095 121.222 121.223 -0.161 0.000 2.109 105 L HA -0.135 4.202 4.340 -0.005 0.000 0.207 105 L C 2.430 179.231 176.870 -0.115 0.000 1.086 105 L CA 0.730 55.499 54.840 -0.119 0.000 0.760 105 L CB -0.229 41.741 42.059 -0.148 0.000 0.910 105 L HN 0.123 nan 8.230 nan 0.000 0.437 106 S N -0.429 115.163 115.700 -0.180 0.000 2.368 106 S HA -0.169 4.298 4.470 -0.005 0.000 0.224 106 S C 1.821 176.257 174.600 -0.274 0.000 1.029 106 S CA 1.133 59.161 58.200 -0.287 0.000 0.988 106 S CB -0.119 62.887 63.200 -0.323 0.000 0.838 106 S HN 0.429 nan 8.310 nan 0.000 0.462 107 E N 0.572 120.703 120.200 -0.116 0.000 2.106 107 E HA -0.120 4.227 4.350 -0.005 0.000 0.192 107 E C 2.077 178.741 176.600 0.107 0.000 0.984 107 E CA 0.786 57.232 56.400 0.078 0.000 0.806 107 E CB -0.202 29.522 29.700 0.040 0.000 0.750 107 E HN 0.268 nan 8.360 nan 0.000 0.458 108 L N 1.136 122.388 121.223 0.047 0.000 1.994 108 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 108 L C 2.060 179.004 176.870 0.123 0.000 1.071 108 L CA 1.587 56.479 54.840 0.088 0.000 0.745 108 L CB -0.287 41.834 42.059 0.103 0.000 0.892 108 L HN 0.083 nan 8.230 nan 0.000 0.431 109 I N -1.493 119.147 120.570 0.118 0.000 2.226 109 I HA -0.322 3.845 4.170 -0.005 0.000 0.245 109 I C 2.413 178.596 176.117 0.110 0.000 1.100 109 I CA 1.596 62.977 61.300 0.135 0.000 1.374 109 I CB -0.480 37.567 38.000 0.078 0.000 1.057 109 I HN 0.392 nan 8.210 nan 0.000 0.413 110 Y N 2.046 122.332 120.300 -0.024 0.000 2.145 110 Y HA -0.334 4.201 4.550 -0.026 0.000 0.286 110 Y C 2.895 178.863 175.900 0.113 0.000 1.145 110 Y CA 1.797 59.924 58.100 0.045 0.000 1.148 110 Y CB -0.578 37.948 38.460 0.109 0.000 0.981 110 Y HN 0.258 nan 8.280 nan 0.000 0.507 111 S N 0.177 115.883 115.700 0.010 0.000 2.383 111 S HA -0.227 4.240 4.470 -0.005 0.000 0.229 111 S C 2.068 176.632 174.600 -0.060 0.000 1.030 111 S CA 1.363 59.521 58.200 -0.070 0.000 1.002 111 S CB -0.585 62.647 63.200 0.053 0.000 0.829 111 S HN 0.555 nan 8.310 nan 0.000 0.467 112 R N 0.748 121.259 120.500 0.018 0.000 2.075 112 R HA 0.187 4.524 4.340 -0.005 0.000 0.232 112 R C 2.452 178.813 176.300 0.103 0.000 1.126 112 R CA 1.428 57.562 56.100 0.057 0.000 0.963 112 R CB -0.596 29.757 30.300 0.089 0.000 0.858 112 R HN 0.414 nan 8.270 nan 0.000 0.435 113 L N 0.686 121.988 121.223 0.133 0.000 2.046 113 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 113 L C 2.614 179.589 176.870 0.176 0.000 1.077 113 L CA 1.374 56.401 54.840 0.311 0.000 0.747 113 L CB -0.394 41.855 42.059 0.316 0.000 0.896 113 L HN 0.174 nan 8.230 nan 0.000 0.432 114 K N 0.539 120.892 120.400 -0.078 0.000 2.026 114 K HA -0.255 4.063 4.320 -0.005 0.000 0.208 114 K C 2.086 178.645 176.600 -0.068 0.000 1.048 114 K CA 1.710 57.921 56.287 -0.127 0.000 0.929 114 K CB -0.031 32.252 32.500 -0.361 0.000 0.713 114 K HN 0.215 nan 8.250 nan 0.000 0.439 115 E N 0.435 120.597 120.200 -0.064 0.000 2.160 115 E HA -0.198 4.149 4.350 -0.005 0.000 0.195 115 E C 0.986 177.539 176.600 -0.078 0.000 0.991 115 E CA 1.437 57.807 56.400 -0.050 0.000 0.810 115 E CB -0.007 29.677 29.700 -0.027 0.000 0.742 115 E HN 0.409 nan 8.360 nan 0.000 0.466 116 N N -1.066 117.580 118.700 -0.089 0.000 2.461 116 N HA 0.045 4.782 4.740 -0.005 0.000 0.188 116 N C 0.490 175.636 175.510 -0.607 0.000 1.134 116 N CA 0.243 53.143 53.050 -0.250 0.000 0.878 116 N CB 0.572 39.016 38.487 -0.072 0.000 0.972 116 N HN 0.289 nan 8.380 nan 0.000 0.456 117 G N 0.574 109.155 108.800 -0.365 0.000 2.136 117 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.242 117 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.242 117 G C 0.297 175.028 174.900 -0.282 0.000 0.989 117 G CA -0.252 44.654 45.100 -0.324 0.000 0.682 117 G HN 0.429 nan 8.290 nan 0.000 0.522 118 F N -0.097 119.960 119.950 0.180 0.000 2.693 118 F HA 0.447 4.968 4.527 -0.010 0.000 0.303 118 F C 0.853 176.853 175.800 0.334 0.000 1.097 118 F CA -0.453 57.712 58.000 0.274 0.000 1.330 118 F CB 0.498 39.797 39.000 0.498 0.000 1.067 118 F HN 0.034 nan 8.300 nan 0.000 0.565 119 I N 1.726 122.521 120.570 0.375 0.000 2.406 119 I HA 0.325 4.492 4.170 -0.005 0.000 0.290 119 I C -0.424 175.879 176.117 0.310 0.000 0.999 119 I CA -0.829 60.710 61.300 0.398 0.000 1.124 119 I CB 1.511 39.722 38.000 0.351 0.000 1.289 119 I HN -0.108 nan 8.210 nan 0.000 0.441 120 K N 4.989 125.593 120.400 0.341 0.000 2.318 120 K HA 0.507 4.824 4.320 -0.005 0.000 0.249 120 K C -0.668 176.065 176.600 0.221 0.000 0.942 120 K CA -0.866 55.557 56.287 0.227 0.000 0.808 120 K CB 1.959 34.556 32.500 0.162 0.000 1.189 120 K HN 0.372 nan 8.250 nan 0.000 0.428 121 N N 1.909 120.644 118.700 0.057 0.000 2.430 121 N HA 0.383 5.120 4.740 -0.005 0.000 0.292 121 N C -0.624 174.878 175.510 -0.014 0.000 1.051 121 N CA -0.425 52.569 53.050 -0.094 0.000 0.917 121 N CB 2.000 40.360 38.487 -0.211 0.000 1.164 121 N HN 0.386 nan 8.380 nan 0.000 0.484 122 R N 0.317 120.854 120.500 0.062 0.000 2.561 122 R HA 0.271 4.608 4.340 -0.005 0.000 0.266 122 R C -1.279 175.095 176.300 0.125 0.000 1.091 122 R CA -0.424 55.705 56.100 0.048 0.000 0.927 122 R CB 1.376 31.592 30.300 -0.139 0.000 1.240 122 R HN 0.426 nan 8.270 nan 0.000 0.449 123 T N 5.148 119.729 114.554 0.045 0.000 2.845 123 T HA 0.500 4.847 4.350 -0.005 0.000 0.288 123 T C 0.119 174.856 174.700 0.060 0.000 0.980 123 T CA -0.368 61.768 62.100 0.059 0.000 1.071 123 T CB 0.451 69.333 68.868 0.022 0.000 0.941 123 T HN 0.488 nan 8.240 nan 0.000 0.487 124 I N -0.906 119.705 120.570 0.068 0.000 3.042 124 I HA 0.830 4.997 4.170 -0.005 0.000 0.310 124 I C -0.499 175.638 176.117 0.033 0.000 1.117 124 I CA -1.007 60.307 61.300 0.023 0.000 1.003 124 I CB 2.410 40.380 38.000 -0.049 0.000 1.228 124 I HN 0.491 nan 8.210 nan 0.000 0.443 125 S N 2.185 117.910 115.700 0.042 0.000 2.475 125 S HA 0.557 5.024 4.470 -0.005 0.000 0.298 125 S C -0.843 173.826 174.600 0.115 0.000 1.119 125 S CA -0.292 57.964 58.200 0.092 0.000 1.085 125 S CB 1.090 64.336 63.200 0.077 0.000 1.028 125 S HN 0.809 nan 8.310 nan 0.000 0.489 126 Q N 3.518 123.457 119.800 0.232 0.000 2.435 126 Q HA 0.413 4.750 4.340 -0.005 0.000 0.282 126 Q C -1.491 174.735 176.000 0.377 0.000 1.020 126 Q CA -0.779 55.195 55.803 0.285 0.000 0.820 126 Q CB 1.201 30.106 28.738 0.278 0.000 1.436 126 Q HN 0.739 nan 8.270 nan 0.000 0.395 127 L N 2.808 124.206 121.223 0.290 0.000 2.525 127 L HA 0.125 4.462 4.340 -0.005 0.000 0.278 127 L C -0.715 176.316 176.870 0.268 0.000 1.218 127 L CA 0.458 55.436 54.840 0.230 0.000 0.878 127 L CB 0.047 42.209 42.059 0.173 0.000 1.127 127 L HN 0.565 nan 8.230 nan 0.000 0.492 128 Y N 2.583 122.855 120.300 -0.047 0.000 2.421 128 Y HA 0.241 4.787 4.550 -0.006 0.000 0.339 128 Y C -0.569 175.239 175.900 -0.154 0.000 0.996 128 Y CA -1.256 56.692 58.100 -0.254 0.000 1.046 128 Y CB 1.574 39.719 38.460 -0.525 0.000 1.226 128 Y HN 0.491 nan 8.280 nan 0.000 0.445 129 D N 8.347 128.325 120.400 -0.704 0.000 2.411 129 D HA 0.218 4.855 4.640 -0.005 0.000 0.225 129 D C -1.841 173.976 176.300 -0.804 0.000 1.156 129 D CA -2.291 51.390 54.000 -0.531 0.000 0.874 129 D CB 1.679 42.269 40.800 -0.351 0.000 1.034 129 D HN 0.403 nan 8.370 nan 0.000 0.502 130 P HA -0.135 nan 4.420 nan 0.000 0.220 130 P C 1.135 178.338 177.300 -0.163 0.000 1.148 130 P CA 0.794 63.767 63.100 -0.211 0.000 0.803 130 P CB 0.692 32.389 31.700 -0.005 0.000 0.782 131 E N 0.425 120.528 120.200 -0.161 0.000 2.028 131 E HA -0.179 4.168 4.350 -0.005 0.000 0.190 131 E C 2.144 178.671 176.600 -0.121 0.000 0.984 131 E CA 1.019 57.355 56.400 -0.106 0.000 0.800 131 E CB -0.082 29.569 29.700 -0.082 0.000 0.758 131 E HN -0.096 nan 8.360 nan 0.000 0.448 132 K N -0.148 120.151 120.400 -0.169 0.000 2.228 132 K HA 0.007 4.325 4.320 -0.005 0.000 0.202 132 K C 0.569 177.065 176.600 -0.174 0.000 1.051 132 K CA 1.103 57.299 56.287 -0.151 0.000 0.960 132 K CB 0.076 32.483 32.500 -0.155 0.000 0.743 132 K HN 0.276 nan 8.250 nan 0.000 0.458 133 G N 1.352 109.969 108.800 -0.304 0.000 2.291 133 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.271 133 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.271 133 G C -0.210 174.557 174.900 -0.222 0.000 1.099 133 G CA 0.608 45.555 45.100 -0.256 0.000 0.919 133 G HN 0.476 nan 8.290 nan 0.000 0.496 134 M N -1.966 117.334 119.600 -0.500 0.000 2.465 134 M HA 0.819 5.296 4.480 -0.005 0.000 0.284 134 M C -0.955 175.232 176.300 -0.189 0.000 1.212 134 M CA -1.232 53.978 55.300 -0.149 0.000 0.910 134 M CB 1.339 33.896 32.600 -0.072 0.000 1.725 134 M HN -0.072 nan 8.290 nan 0.000 0.477 135 F N 2.043 122.109 119.950 0.193 0.000 2.459 135 F HA 0.502 5.026 4.527 -0.004 0.000 0.346 135 F C -0.205 175.657 175.800 0.103 0.000 1.128 135 F CA -0.040 58.102 58.000 0.236 0.000 1.268 135 F CB 0.887 40.036 39.000 0.248 0.000 1.161 135 F HN 0.425 nan 8.300 nan 0.000 0.583 136 L N 4.836 126.228 121.223 0.280 0.000 2.287 136 L HA 0.422 4.759 4.340 -0.005 0.000 0.287 136 L C -2.347 174.695 176.870 0.288 0.000 1.022 136 L CA -2.041 52.931 54.840 0.220 0.000 0.814 136 L CB 1.355 43.520 42.059 0.177 0.000 1.217 136 L HN 0.347 nan 8.230 nan 0.000 0.420 137 P HA 0.101 nan 4.420 nan 0.000 0.274 137 P C -0.023 177.478 177.300 0.334 0.000 1.231 137 P CA -0.407 62.904 63.100 0.352 0.000 0.790 137 P CB 0.756 32.730 31.700 0.457 0.000 0.951 138 D N 1.713 122.251 120.400 0.229 0.000 2.154 138 D HA -0.233 4.404 4.640 -0.005 0.000 0.190 138 D C 1.610 177.997 176.300 0.145 0.000 1.003 138 D CA 1.665 55.768 54.000 0.171 0.000 0.849 138 D CB -0.378 40.497 40.800 0.124 0.000 0.942 138 D HN 0.541 nan 8.370 nan 0.000 0.446 139 R N -0.310 120.243 120.500 0.088 0.000 2.357 139 R HA -0.018 4.319 4.340 -0.005 0.000 0.202 139 R C 1.009 177.160 176.300 -0.248 0.000 1.047 139 R CA 0.663 56.712 56.100 -0.086 0.000 1.034 139 R CB -0.582 29.584 30.300 -0.224 0.000 0.875 139 R HN 0.169 nan 8.270 nan 0.000 0.473 140 F N 0.419 120.459 119.950 0.149 0.000 2.668 140 F HA 0.311 4.835 4.527 -0.004 0.000 0.301 140 F C -0.265 175.587 175.800 0.086 0.000 1.106 140 F CA -0.659 57.420 58.000 0.131 0.000 1.289 140 F CB 1.273 40.336 39.000 0.104 0.000 1.006 140 F HN -0.222 nan 8.300 nan 0.000 0.535 141 V N 1.450 121.469 119.914 0.175 0.000 2.604 141 V HA 0.494 4.611 4.120 -0.005 0.000 0.305 141 V C -0.449 175.636 176.094 -0.015 0.000 1.043 141 V CA -0.977 61.377 62.300 0.090 0.000 0.888 141 V CB 2.051 33.940 31.823 0.111 0.000 0.995 141 V HN 0.229 nan 8.190 nan 0.000 0.429 142 K N 2.681 123.013 120.400 -0.113 0.000 2.532 142 K HA 0.967 5.284 4.320 -0.005 0.000 0.265 142 K C -0.313 176.188 176.600 -0.165 0.000 0.948 142 K CA -0.541 55.589 56.287 -0.262 0.000 0.842 142 K CB 2.780 34.857 32.500 -0.705 0.000 1.392 142 K HN 0.956 nan 8.250 nan 0.000 0.436 143 G N 0.283 108.998 108.800 -0.142 0.000 2.393 143 G HA2 0.270 4.228 3.960 -0.005 0.000 0.264 143 G HA3 0.270 4.228 3.960 -0.005 0.000 0.264 143 G C -1.508 173.352 174.900 -0.066 0.000 1.221 143 G CA -0.733 44.312 45.100 -0.092 0.000 0.912 143 G HN 0.492 nan 8.290 nan 0.000 0.483 144 T N 0.403 114.919 114.554 -0.063 0.000 2.771 144 T HA 0.412 4.760 4.350 -0.005 0.000 0.291 144 T C 0.456 175.099 174.700 -0.095 0.000 0.954 144 T CA 0.005 62.072 62.100 -0.056 0.000 1.045 144 T CB 0.790 69.628 68.868 -0.050 0.000 0.917 144 T HN 0.957 nan 8.240 nan 0.000 0.484 145 C N 6.944 126.207 119.300 -0.062 0.000 2.590 145 C HA 0.149 4.606 4.460 -0.005 0.000 0.411 145 C C -0.864 174.017 174.990 -0.182 0.000 1.420 145 C CA -1.418 57.526 59.018 -0.124 0.000 1.643 145 C CB -0.102 27.670 27.740 0.052 0.000 2.528 145 C HN 0.684 nan 8.230 nan 0.000 0.606 146 P HA -0.126 nan 4.420 nan 0.000 0.216 146 P C 1.139 178.377 177.300 -0.103 0.000 1.150 146 P CA 1.769 64.734 63.100 -0.225 0.000 0.837 146 P CB 0.055 31.570 31.700 -0.308 0.000 0.786 147 K N -0.242 120.122 120.400 -0.060 0.000 1.992 147 K HA -0.038 4.279 4.320 -0.005 0.000 0.210 147 K C 2.329 178.931 176.600 0.005 0.000 1.036 147 K CA 1.836 58.123 56.287 0.001 0.000 0.946 147 K CB -1.765 30.767 32.500 0.054 0.000 0.742 147 K HN 0.291 nan 8.250 nan 0.000 0.442 148 C N 0.956 120.268 119.300 0.020 0.000 2.539 148 C HA 0.302 4.759 4.460 -0.005 0.000 0.268 148 C C 0.372 175.366 174.990 0.007 0.000 1.395 148 C CA -0.373 58.656 59.018 0.018 0.000 1.757 148 C CB -0.446 27.314 27.740 0.032 0.000 1.851 148 C HN 0.418 nan 8.230 nan 0.000 0.545 149 K N 0.691 121.087 120.400 -0.007 0.000 3.339 149 K HA -0.135 4.182 4.320 -0.005 0.000 0.299 149 K C -0.028 176.570 176.600 -0.004 0.000 1.270 149 K CA 1.052 57.330 56.287 -0.016 0.000 0.875 149 K CB -2.549 29.943 32.500 -0.014 0.000 1.298 149 K HN 0.675 nan 8.250 nan 0.000 0.485 150 S N 2.315 118.021 115.700 0.011 0.000 2.531 150 S HA 0.248 4.715 4.470 -0.005 0.000 0.279 150 S C -1.600 173.010 174.600 0.016 0.000 1.305 150 S CA -0.774 57.439 58.200 0.021 0.000 1.058 150 S CB 1.055 64.279 63.200 0.040 0.000 0.899 150 S HN 0.119 nan 8.310 nan 0.000 0.493 151 P HA 0.186 nan 4.420 nan 0.000 0.276 151 P C -0.764 176.543 177.300 0.011 0.000 1.252 151 P CA -0.151 62.949 63.100 0.001 0.000 0.802 151 P CB 0.347 32.046 31.700 -0.001 0.000 1.035 152 D N -1.193 119.195 120.400 -0.020 0.000 2.699 152 D HA -0.111 4.526 4.640 -0.005 0.000 0.239 152 D C -0.214 176.091 176.300 0.009 0.000 1.136 152 D CA 1.015 54.992 54.000 -0.039 0.000 0.668 152 D CB -0.803 40.020 40.800 0.038 0.000 1.060 152 D HN 0.411 nan 8.370 nan 0.000 0.429 153 Q N -0.290 119.504 119.800 -0.010 0.000 2.222 153 Q HA 0.472 4.810 4.340 -0.005 0.000 0.252 153 Q C -0.096 175.925 176.000 0.034 0.000 0.926 153 Q CA -0.278 55.593 55.803 0.113 0.000 0.899 153 Q CB 0.964 29.795 28.738 0.156 0.000 1.250 153 Q HN 0.217 nan 8.270 nan 0.000 0.441 154 Y N -0.505 119.822 120.300 0.045 0.000 2.446 154 Y HA 0.536 5.083 4.550 -0.005 0.000 0.338 154 Y C 1.191 177.105 175.900 0.023 0.000 1.055 154 Y CA 0.371 58.484 58.100 0.022 0.000 1.101 154 Y CB 1.590 40.032 38.460 -0.030 0.000 1.221 154 Y HN 0.869 nan 8.280 nan 0.000 0.460 155 G N 2.255 111.159 108.800 0.173 0.000 2.547 155 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.271 155 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.271 155 G C 0.118 175.073 174.900 0.091 0.000 1.209 155 G CA 0.456 45.623 45.100 0.110 0.000 0.959 155 G HN 0.874 nan 8.290 nan 0.000 0.563 156 D N 0.772 121.158 120.400 -0.023 0.000 2.358 156 D HA 0.359 4.996 4.640 -0.005 0.000 0.224 156 D C 0.551 176.493 176.300 -0.596 0.000 1.123 156 D CA 0.552 54.441 54.000 -0.185 0.000 0.833 156 D CB -0.421 40.323 40.800 -0.094 0.000 0.946 156 D HN 0.942 nan 8.370 nan 0.000 0.505 157 N N -1.421 116.999 118.700 -0.467 0.000 2.484 157 N HA 0.280 5.017 4.740 -0.005 0.000 0.269 157 N C -1.722 173.692 175.510 -0.159 0.000 1.237 157 N CA -0.983 51.780 53.050 -0.479 0.000 0.838 157 N CB 1.502 39.849 38.487 -0.234 0.000 1.593 157 N HN 0.049 nan 8.380 nan 0.000 0.485 158 C N 0.826 120.101 119.300 -0.043 0.000 2.350 158 C HA 0.413 4.870 4.460 -0.005 0.000 0.348 158 C C 1.046 176.070 174.990 0.057 0.000 1.260 158 C CA -0.329 58.761 59.018 0.119 0.000 1.966 158 C CB -0.070 27.803 27.740 0.221 0.000 2.380 158 C HN 0.899 nan 8.230 nan 0.000 0.535 159 E N 2.681 122.919 120.200 0.063 0.000 2.489 159 E HA -0.004 4.343 4.350 -0.005 0.000 0.193 159 E C 1.197 177.818 176.600 0.036 0.000 1.057 159 E CA 0.305 56.726 56.400 0.036 0.000 0.866 159 E CB 0.458 30.177 29.700 0.031 0.000 0.916 159 E HN 0.717 nan 8.360 nan 0.000 0.500 160 V N 0.241 120.185 119.914 0.050 0.000 2.602 160 V HA -0.131 3.986 4.120 -0.005 0.000 0.235 160 V C 2.251 178.368 176.094 0.039 0.000 1.087 160 V CA 1.224 63.548 62.300 0.041 0.000 1.117 160 V CB 0.073 31.924 31.823 0.046 0.000 0.820 160 V HN 0.566 nan 8.190 nan 0.000 0.490 161 C N 0.607 119.938 119.300 0.052 0.000 2.696 161 C HA 0.559 5.016 4.460 -0.005 0.000 0.264 161 C C 1.980 176.996 174.990 0.044 0.000 1.288 161 C CA -0.125 58.921 59.018 0.047 0.000 1.717 161 C CB -0.595 27.180 27.740 0.057 0.000 1.893 161 C HN 1.031 nan 8.230 nan 0.000 0.577 162 G N 0.855 109.679 108.800 0.040 0.000 2.168 162 G HA2 0.023 3.980 3.960 -0.005 0.000 0.263 162 G HA3 0.023 3.980 3.960 -0.005 0.000 0.263 162 G C 0.335 175.243 174.900 0.013 0.000 0.977 162 G CA 0.476 45.586 45.100 0.018 0.000 0.659 162 G HN 1.547 nan 8.290 nan 0.000 0.533 163 A N 0.050 122.903 122.820 0.055 0.000 2.386 163 A HA 0.718 5.035 4.320 -0.005 0.000 0.248 163 A C 0.866 178.406 177.584 -0.072 0.000 1.082 163 A CA 1.200 53.282 52.037 0.074 0.000 0.789 163 A CB 0.348 19.469 19.000 0.202 0.000 1.025 163 A HN 1.716 nan 8.150 nan 0.000 0.490 164 T N -0.643 113.848 114.554 -0.105 0.000 2.885 164 T HA 0.783 5.130 4.350 -0.005 0.000 0.285 164 T C -0.685 173.883 174.700 -0.219 0.000 1.019 164 T CA -0.385 61.515 62.100 -0.333 0.000 1.010 164 T CB 1.165 69.936 68.868 -0.162 0.000 1.022 164 T HN 1.399 nan 8.240 nan 0.000 0.466 165 Y N -1.889 118.426 120.300 0.026 0.000 2.814 165 Y HA 0.710 5.257 4.550 -0.005 0.000 0.348 165 Y C -0.441 175.477 175.900 0.031 0.000 1.245 165 Y CA -1.557 56.558 58.100 0.026 0.000 1.086 165 Y CB 0.508 38.981 38.460 0.023 0.000 1.373 165 Y HN 0.759 nan 8.280 nan 0.000 0.451 166 S N 1.215 117.090 115.700 0.292 0.000 2.565 166 S HA 0.360 4.827 4.470 -0.005 0.000 0.276 166 S C -1.951 172.816 174.600 0.278 0.000 1.326 166 S CA -1.187 57.136 58.200 0.205 0.000 1.045 166 S CB 0.756 64.036 63.200 0.133 0.000 0.918 166 S HN 0.539 nan 8.310 nan 0.000 0.505 167 P HA -0.079 nan 4.420 nan 0.000 0.223 167 P C 1.300 178.673 177.300 0.122 0.000 1.144 167 P CA 1.181 64.400 63.100 0.199 0.000 0.783 167 P CB -0.206 31.587 31.700 0.155 0.000 0.771 168 T N -3.997 110.621 114.554 0.106 0.000 3.072 168 T HA -0.045 4.302 4.350 -0.005 0.000 0.266 168 T C 1.380 176.097 174.700 0.028 0.000 1.127 168 T CA 0.841 62.981 62.100 0.066 0.000 1.107 168 T CB -0.609 68.300 68.868 0.069 0.000 0.910 168 T HN 0.247 nan 8.240 nan 0.000 0.513 169 E N 0.365 120.574 120.200 0.015 0.000 2.474 169 E HA 0.268 4.616 4.350 -0.005 0.000 0.194 169 E C 0.172 176.661 176.600 -0.186 0.000 1.041 169 E CA -0.298 56.056 56.400 -0.076 0.000 0.874 169 E CB 0.112 29.764 29.700 -0.080 0.000 0.914 169 E HN 0.523 nan 8.360 nan 0.000 0.498 170 L N 1.976 123.109 121.223 -0.150 0.000 2.485 170 L HA 0.082 4.420 4.340 -0.005 0.000 0.275 170 L C 0.363 177.167 176.870 -0.110 0.000 1.207 170 L CA 0.099 54.839 54.840 -0.166 0.000 0.855 170 L CB 0.467 42.492 42.059 -0.056 0.000 1.114 170 L HN 0.008 nan 8.230 nan 0.000 0.485 171 I N 3.799 124.300 120.570 -0.115 0.000 2.395 171 I HA 0.060 4.227 4.170 -0.005 0.000 0.289 171 I C 0.260 176.343 176.117 -0.057 0.000 1.023 171 I CA -0.326 60.928 61.300 -0.077 0.000 1.350 171 I CB 0.678 38.633 38.000 -0.074 0.000 1.409 171 I HN 0.664 nan 8.210 nan 0.000 0.507 172 E N 3.138 123.313 120.200 -0.042 0.000 2.230 172 E HA -0.166 4.181 4.350 -0.005 0.000 0.206 172 E C -2.255 174.322 176.600 -0.038 0.000 1.309 172 E CA 0.041 56.420 56.400 -0.035 0.000 0.697 172 E CB -1.490 28.189 29.700 -0.034 0.000 1.146 172 E HN 0.412 nan 8.360 nan 0.000 0.363 173 P HA 0.036 nan 4.420 nan 0.000 0.267 173 P C 0.013 177.295 177.300 -0.030 0.000 1.200 173 P CA 0.567 63.650 63.100 -0.028 0.000 0.772 173 P CB 0.670 32.366 31.700 -0.007 0.000 0.855 174 K N 0.821 121.197 120.400 -0.040 0.000 2.525 174 K HA 0.306 4.623 4.320 -0.005 0.000 0.254 174 K C -0.681 175.904 176.600 -0.025 0.000 0.934 174 K CA -0.650 55.614 56.287 -0.038 0.000 0.802 174 K CB 2.139 34.608 32.500 -0.053 0.000 1.295 174 K HN 0.277 nan 8.250 nan 0.000 0.433 175 S N 1.336 117.030 115.700 -0.011 0.000 2.516 175 S HA 0.078 4.545 4.470 -0.005 0.000 0.282 175 S C 1.284 175.909 174.600 0.041 0.000 1.286 175 S CA -0.458 57.752 58.200 0.017 0.000 1.066 175 S CB 0.372 63.562 63.200 -0.017 0.000 0.884 175 S HN 0.329 nan 8.310 nan 0.000 0.491 176 V N 5.989 125.970 119.914 0.111 0.000 2.970 176 V HA -0.080 4.037 4.120 -0.005 0.000 0.260 176 V C 1.992 178.184 176.094 0.164 0.000 1.100 176 V CA 1.307 63.702 62.300 0.157 0.000 1.122 176 V CB -0.467 31.527 31.823 0.284 0.000 0.721 176 V HN 0.825 nan 8.190 nan 0.000 0.483 177 V N 0.536 120.525 119.914 0.125 0.000 2.331 177 V HA -0.085 4.032 4.120 -0.005 0.000 0.242 177 V C 2.318 178.421 176.094 0.015 0.000 1.034 177 V CA 2.068 64.403 62.300 0.058 0.000 1.027 177 V CB -0.130 31.681 31.823 -0.020 0.000 0.667 177 V HN 0.716 nan 8.190 nan 0.000 0.457 178 S N -1.284 114.411 115.700 -0.008 0.000 2.524 178 S HA 0.383 4.850 4.470 -0.005 0.000 0.222 178 S C 1.630 176.221 174.600 -0.015 0.000 1.040 178 S CA 0.906 59.093 58.200 -0.022 0.000 0.915 178 S CB 1.176 64.347 63.200 -0.050 0.000 0.831 178 S HN 1.154 nan 8.310 nan 0.000 0.492 179 G N 1.326 110.119 108.800 -0.011 0.000 2.195 179 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.246 179 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.246 179 G C 0.354 175.240 174.900 -0.023 0.000 0.984 179 G CA -0.007 45.086 45.100 -0.013 0.000 0.633 179 G HN 1.273 nan 8.290 nan 0.000 0.525 180 A N 0.175 122.976 122.820 -0.032 0.000 2.366 180 A HA 0.650 4.967 4.320 -0.005 0.000 0.249 180 A C 0.806 178.369 177.584 -0.035 0.000 1.084 180 A CA 1.088 53.103 52.037 -0.037 0.000 0.794 180 A CB 0.258 19.226 19.000 -0.053 0.000 1.034 180 A HN 0.794 nan 8.150 nan 0.000 0.491 181 T N 4.232 118.770 114.554 -0.028 0.000 2.779 181 T HA 0.417 4.764 4.350 -0.005 0.000 0.296 181 T C -2.097 172.591 174.700 -0.019 0.000 0.938 181 T CA -0.330 61.758 62.100 -0.020 0.000 1.119 181 T CB 0.354 69.215 68.868 -0.013 0.000 0.891 181 T HN 0.588 nan 8.240 nan 0.000 0.526 182 P HA 0.479 nan 4.420 nan 0.000 0.279 182 P C -0.859 176.459 177.300 0.030 0.000 1.252 182 P CA -0.508 62.590 63.100 -0.003 0.000 0.811 182 P CB 1.306 33.012 31.700 0.011 0.000 1.035 183 V N 2.704 122.655 119.914 0.061 0.000 3.007 183 V HA 0.388 4.505 4.120 -0.005 0.000 0.311 183 V C -0.253 175.904 176.094 0.106 0.000 1.120 183 V CA -1.256 61.089 62.300 0.075 0.000 0.980 183 V CB 2.202 34.066 31.823 0.069 0.000 1.033 183 V HN 0.379 nan 8.190 nan 0.000 0.429 184 M N 5.175 124.830 119.600 0.090 0.000 2.219 184 M HA 0.430 4.907 4.480 -0.005 0.000 0.353 184 M C -0.162 176.192 176.300 0.091 0.000 1.304 184 M CA 0.473 55.839 55.300 0.109 0.000 1.115 184 M CB 0.239 32.891 32.600 0.087 0.000 1.664 184 M HN 0.680 nan 8.290 nan 0.000 0.459 185 R N 1.590 122.169 120.500 0.133 0.000 2.651 185 R HA 0.340 4.677 4.340 -0.005 0.000 0.278 185 R C -1.455 174.983 176.300 0.229 0.000 1.010 185 R CA -0.680 55.461 56.100 0.069 0.000 0.896 185 R CB 1.808 31.961 30.300 -0.245 0.000 1.211 185 R HN 0.566 nan 8.270 nan 0.000 0.456 186 D N 0.767 121.249 120.400 0.137 0.000 2.344 186 D HA 0.318 4.955 4.640 -0.005 0.000 0.244 186 D C -0.749 175.652 176.300 0.168 0.000 1.134 186 D CA 0.435 54.515 54.000 0.133 0.000 0.930 186 D CB 1.681 42.521 40.800 0.066 0.000 1.175 186 D HN 0.371 nan 8.370 nan 0.000 0.437 187 S N -0.020 115.738 115.700 0.096 0.000 2.560 187 S HA 0.144 4.611 4.470 -0.005 0.000 0.283 187 S C -1.377 173.267 174.600 0.073 0.000 1.141 187 S CA -0.864 57.360 58.200 0.041 0.000 0.902 187 S CB 1.094 64.193 63.200 -0.168 0.000 1.104 187 S HN 0.410 nan 8.310 nan 0.000 0.454 188 E N 3.558 123.754 120.200 -0.007 0.000 2.289 188 E HA 0.278 4.625 4.350 -0.005 0.000 0.278 188 E C -0.855 175.671 176.600 -0.123 0.000 1.032 188 E CA -0.236 56.140 56.400 -0.040 0.000 0.854 188 E CB 0.470 30.100 29.700 -0.116 0.000 1.046 188 E HN 0.673 nan 8.360 nan 0.000 0.409 189 H N 3.480 122.476 119.070 -0.123 0.000 2.679 189 H HA 0.278 4.832 4.556 -0.003 0.000 0.367 189 H C -0.952 174.256 175.328 -0.201 0.000 1.162 189 H CA -0.719 55.238 56.048 -0.153 0.000 1.181 189 H CB 1.173 30.790 29.762 -0.242 0.000 1.693 189 H HN 0.451 nan 8.280 nan 0.000 0.538 190 F N 1.735 121.631 119.950 -0.090 0.000 2.420 190 F HA 0.285 4.817 4.527 0.007 0.000 0.342 190 F C -0.347 175.395 175.800 -0.097 0.000 1.113 190 F CA -0.516 57.515 58.000 0.052 0.000 1.059 190 F CB 0.758 39.796 39.000 0.062 0.000 1.128 190 F HN 0.272 nan 8.300 nan 0.000 0.475 191 F N 2.925 123.040 119.950 0.275 0.000 2.522 191 F HA 0.406 4.931 4.527 -0.004 0.000 0.324 191 F C -0.470 175.552 175.800 0.369 0.000 1.077 191 F CA -1.230 56.919 58.000 0.248 0.000 0.944 191 F CB 1.403 40.508 39.000 0.174 0.000 1.175 191 F HN 0.221 nan 8.300 nan 0.000 0.468 192 F N 2.410 122.590 119.950 0.384 0.000 2.410 192 F HA 0.298 4.824 4.527 -0.001 0.000 0.349 192 F C 0.387 176.455 175.800 0.448 0.000 1.117 192 F CA -1.388 56.850 58.000 0.397 0.000 1.104 192 F CB 0.716 39.935 39.000 0.365 0.000 1.122 192 F HN 0.410 nan 8.300 nan 0.000 0.483 193 D N 6.173 126.511 120.400 -0.103 0.000 2.688 193 D HA 0.011 4.648 4.640 -0.005 0.000 0.228 193 D C 1.336 177.464 176.300 -0.286 0.000 1.116 193 D CA 0.077 54.032 54.000 -0.074 0.000 1.023 193 D CB -0.213 40.677 40.800 0.151 0.000 1.100 193 D HN 0.645 nan 8.370 nan 0.000 0.487 194 L N 3.475 124.521 121.223 -0.294 0.000 2.081 194 L HA -0.011 4.326 4.340 -0.005 0.000 0.212 194 L C -0.995 175.984 176.870 0.181 0.000 1.080 194 L CA 1.844 56.666 54.840 -0.029 0.000 0.754 194 L CB -1.093 41.151 42.059 0.309 0.000 0.893 194 L HN 0.206 nan 8.230 nan 0.000 0.433 195 P HA -0.135 nan 4.420 nan 0.000 0.218 195 P C 1.735 179.079 177.300 0.073 0.000 1.146 195 P CA 1.636 64.810 63.100 0.123 0.000 0.813 195 P CB -0.070 31.688 31.700 0.096 0.000 0.778 196 S N -1.825 113.890 115.700 0.025 0.000 2.442 196 S HA -0.059 4.408 4.470 -0.005 0.000 0.236 196 S C 0.890 175.272 174.600 -0.364 0.000 1.007 196 S CA 0.983 59.081 58.200 -0.171 0.000 0.965 196 S CB -0.794 62.263 63.200 -0.239 0.000 0.773 196 S HN 0.186 nan 8.310 nan 0.000 0.504 197 F N 0.579 120.497 119.950 -0.053 0.000 2.641 197 F HA 0.349 4.872 4.527 -0.007 0.000 0.302 197 F C 1.996 177.796 175.800 0.000 0.000 1.098 197 F CA -0.449 57.530 58.000 -0.036 0.000 1.318 197 F CB -0.519 38.453 39.000 -0.047 0.000 1.035 197 F HN 0.076 nan 8.300 nan 0.000 0.551 198 S N 0.871 116.640 115.700 0.115 0.000 2.369 198 S HA -0.257 4.210 4.470 -0.005 0.000 0.225 198 S C 2.095 176.640 174.600 -0.091 0.000 1.043 198 S CA 2.204 60.420 58.200 0.027 0.000 1.074 198 S CB -0.150 63.044 63.200 -0.010 0.000 0.962 198 S HN 0.528 nan 8.310 nan 0.000 0.433 199 E N 0.229 120.385 120.200 -0.073 0.000 2.085 199 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 199 E C 2.218 178.797 176.600 -0.034 0.000 0.994 199 E CA 1.291 57.640 56.400 -0.086 0.000 0.801 199 E CB -0.259 29.405 29.700 -0.060 0.000 0.743 199 E HN 0.493 nan 8.360 nan 0.000 0.453 200 M N 0.957 120.574 119.600 0.027 0.000 2.080 200 M HA -0.180 4.298 4.480 -0.005 0.000 0.260 200 M C 2.119 178.495 176.300 0.127 0.000 1.068 200 M CA 1.601 56.947 55.300 0.076 0.000 1.109 200 M CB -0.399 32.275 32.600 0.124 0.000 1.342 200 M HN 0.129 nan 8.290 nan 0.000 0.405 201 L N -0.179 121.144 121.223 0.167 0.000 2.093 201 L HA -0.236 4.101 4.340 -0.005 0.000 0.208 201 L C 2.537 179.579 176.870 0.287 0.000 1.085 201 L CA 1.225 56.252 54.840 0.312 0.000 0.755 201 L CB -0.674 41.632 42.059 0.413 0.000 0.904 201 L HN 0.394 nan 8.230 nan 0.000 0.435 202 Q N -0.272 119.481 119.800 -0.078 0.000 2.124 202 Q HA -0.187 4.150 4.340 -0.005 0.000 0.202 202 Q C 2.472 178.481 176.000 0.016 0.000 0.977 202 Q CA 1.527 57.197 55.803 -0.222 0.000 0.850 202 Q CB -0.257 28.189 28.738 -0.487 0.000 0.901 202 Q HN 0.574 nan 8.270 nan 0.000 0.429 203 A N 0.263 123.113 122.820 0.049 0.000 1.902 203 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 203 A C 1.702 179.394 177.584 0.180 0.000 1.181 203 A CA 1.257 53.346 52.037 0.085 0.000 0.623 203 A CB -0.979 18.066 19.000 0.075 0.000 0.818 203 A HN 0.622 nan 8.150 nan 0.000 0.443 204 W N 1.371 122.688 121.300 0.028 0.000 2.358 204 W HA -0.127 4.532 4.660 -0.001 0.000 0.303 204 W C 2.218 178.765 176.519 0.046 0.000 1.208 204 W CA 2.198 59.564 57.345 0.036 0.000 1.274 204 W CB -0.874 28.615 29.460 0.048 0.000 1.138 204 W HN 0.294 nan 8.180 nan 0.000 0.515 205 T N 0.126 114.736 114.554 0.094 0.000 2.759 205 T HA -0.246 4.101 4.350 -0.005 0.000 0.269 205 T C 1.828 176.478 174.700 -0.084 0.000 1.042 205 T CA 1.797 63.858 62.100 -0.066 0.000 1.140 205 T CB -0.328 68.638 68.868 0.163 0.000 0.864 205 T HN 0.112 nan 8.240 nan 0.000 0.455 206 R N 1.007 121.503 120.500 -0.007 0.000 2.307 206 R HA 0.020 4.357 4.340 -0.005 0.000 0.199 206 R C 2.502 178.787 176.300 -0.024 0.000 1.000 206 R CA 0.789 56.879 56.100 -0.016 0.000 1.023 206 R CB -0.045 30.258 30.300 0.005 0.000 0.908 206 R HN 0.468 nan 8.270 nan 0.000 0.473 207 S N -1.280 114.406 115.700 -0.024 0.000 2.447 207 S HA 0.005 4.472 4.470 -0.005 0.000 0.233 207 S C 1.508 176.087 174.600 -0.036 0.000 1.006 207 S CA 0.797 58.995 58.200 -0.003 0.000 0.957 207 S CB 0.122 63.358 63.200 0.059 0.000 0.773 207 S HN 0.477 nan 8.310 nan 0.000 0.507 208 G N 0.377 109.126 108.800 -0.084 0.000 2.176 208 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.253 208 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.253 208 G C 0.899 175.747 174.900 -0.088 0.000 0.979 208 G CA 0.322 45.374 45.100 -0.081 0.000 0.641 208 G HN 1.144 nan 8.290 nan 0.000 0.530 209 A N -0.217 122.534 122.820 -0.115 0.000 1.874 209 A HA 0.585 4.903 4.320 -0.005 0.000 0.214 209 A C 1.531 179.031 177.584 -0.139 0.000 1.189 209 A CA 1.183 53.167 52.037 -0.088 0.000 0.615 209 A CB -0.127 18.842 19.000 -0.052 0.000 0.830 209 A HN 0.751 nan 8.150 nan 0.000 0.443 210 L N 0.285 121.340 121.223 -0.280 0.000 2.476 210 L HA 0.104 4.442 4.340 -0.005 0.000 0.264 210 L C 0.415 177.172 176.870 -0.188 0.000 1.224 210 L CA -0.487 54.184 54.840 -0.281 0.000 0.821 210 L CB 0.205 42.004 42.059 -0.434 0.000 1.101 210 L HN 0.430 nan 8.230 nan 0.000 0.488 211 Q N 0.582 120.284 119.800 -0.164 0.000 2.395 211 Q HA -0.069 4.268 4.340 -0.005 0.000 0.271 211 Q C 0.925 176.830 176.000 -0.158 0.000 1.026 211 Q CA 0.183 55.898 55.803 -0.146 0.000 0.900 211 Q CB 0.802 29.454 28.738 -0.143 0.000 1.266 211 Q HN 0.527 nan 8.270 nan 0.000 0.430 212 E N 2.087 122.204 120.200 -0.138 0.000 2.070 212 E HA -0.326 4.021 4.350 -0.005 0.000 0.197 212 E C 1.231 177.741 176.600 -0.151 0.000 1.004 212 E CA 1.734 58.053 56.400 -0.134 0.000 0.805 212 E CB 0.200 29.833 29.700 -0.112 0.000 0.744 212 E HN 0.622 nan 8.360 nan 0.000 0.451 213 Q N -0.260 119.448 119.800 -0.154 0.000 2.170 213 Q HA -0.118 4.219 4.340 -0.005 0.000 0.203 213 Q C 2.280 178.154 176.000 -0.210 0.000 0.976 213 Q CA 1.368 57.069 55.803 -0.170 0.000 0.858 213 Q CB 0.191 28.834 28.738 -0.157 0.000 0.907 213 Q HN 0.229 nan 8.270 nan 0.000 0.433 214 V N 0.743 120.532 119.914 -0.208 0.000 2.323 214 V HA -0.210 3.907 4.120 -0.005 0.000 0.244 214 V C 2.273 178.199 176.094 -0.280 0.000 1.041 214 V CA 1.651 63.809 62.300 -0.237 0.000 1.025 214 V CB -0.918 30.784 31.823 -0.202 0.000 0.656 214 V HN 0.375 nan 8.190 nan 0.000 0.451 215 A N 0.577 123.253 122.820 -0.240 0.000 1.908 215 A HA -0.304 4.013 4.320 -0.005 0.000 0.218 215 A C 2.028 179.474 177.584 -0.230 0.000 1.181 215 A CA 2.456 54.362 52.037 -0.218 0.000 0.627 215 A CB -0.954 17.942 19.000 -0.173 0.000 0.818 215 A HN 0.711 nan 8.150 nan 0.000 0.445 216 N N -0.719 117.843 118.700 -0.229 0.000 2.120 216 N HA -0.158 4.579 4.740 -0.005 0.000 0.188 216 N C 1.788 177.085 175.510 -0.354 0.000 1.024 216 N CA 1.136 54.047 53.050 -0.232 0.000 0.852 216 N CB -0.101 38.269 38.487 -0.195 0.000 1.003 216 N HN 0.220 nan 8.380 nan 0.000 0.424 217 K N 1.198 121.309 120.400 -0.481 0.000 2.057 217 K HA -0.015 4.302 4.320 -0.005 0.000 0.207 217 K C 1.908 177.784 176.600 -1.207 0.000 1.049 217 K CA 1.075 56.869 56.287 -0.823 0.000 0.931 217 K CB -0.179 31.805 32.500 -0.859 0.000 0.714 217 K HN 0.289 nan 8.250 nan 0.000 0.440 218 M N 0.594 119.682 119.600 -0.854 0.000 2.213 218 M HA -0.165 4.312 4.480 -0.005 0.000 0.263 218 M C 1.941 177.882 176.300 -0.598 0.000 1.062 218 M CA 1.300 56.178 55.300 -0.703 0.000 1.105 218 M CB -0.145 32.208 32.600 -0.411 0.000 1.385 218 M HN -0.010 nan 8.290 nan 0.000 0.417 219 Q N 0.533 120.146 119.800 -0.312 0.000 2.167 219 Q HA -0.140 4.197 4.340 -0.005 0.000 0.202 219 Q C 1.681 177.621 176.000 -0.099 0.000 0.970 219 Q CA 1.391 57.162 55.803 -0.053 0.000 0.855 219 Q CB -0.328 28.390 28.738 -0.033 0.000 0.911 219 Q HN 0.635 nan 8.270 nan 0.000 0.438 220 E N -0.720 119.311 120.200 -0.282 0.000 2.106 220 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 220 E C 1.763 178.328 176.600 -0.058 0.000 0.984 220 E CA 0.655 56.928 56.400 -0.212 0.000 0.806 220 E CB -0.020 29.466 29.700 -0.356 0.000 0.750 220 E HN 0.419 nan 8.360 nan 0.000 0.458 221 W N 0.042 121.241 121.300 -0.169 0.000 2.418 221 W HA -0.021 4.637 4.660 -0.003 0.000 0.292 221 W C 1.881 178.342 176.519 -0.097 0.000 1.213 221 W CA 0.509 57.760 57.345 -0.156 0.000 1.283 221 W CB -1.057 28.226 29.460 -0.295 0.000 1.119 221 W HN 0.098 nan 8.180 nan 0.000 0.542 222 F N 0.787 120.847 119.950 0.183 0.000 2.186 222 F HA -0.207 4.316 4.527 -0.006 0.000 0.299 222 F C 2.440 178.289 175.800 0.082 0.000 1.090 222 F CA 1.327 59.390 58.000 0.104 0.000 1.307 222 F CB -0.513 38.520 39.000 0.056 0.000 1.019 222 F HN -0.152 nan 8.300 nan 0.000 0.489 223 E N 0.683 121.026 120.200 0.239 0.000 2.077 223 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 223 E C 2.068 178.746 176.600 0.130 0.000 0.989 223 E CA 1.836 58.322 56.400 0.143 0.000 0.800 223 E CB -0.400 29.350 29.700 0.082 0.000 0.746 223 E HN 0.094 nan 8.360 nan 0.000 0.452 224 S N -0.717 115.070 115.700 0.146 0.000 2.402 224 S HA 0.154 4.621 4.470 -0.005 0.000 0.229 224 S C 0.680 175.361 174.600 0.134 0.000 1.021 224 S CA 0.861 59.139 58.200 0.132 0.000 0.974 224 S CB -0.392 62.902 63.200 0.157 0.000 0.800 224 S HN 0.645 nan 8.310 nan 0.000 0.484 225 G N 0.858 109.763 108.800 0.175 0.000 3.225 225 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.686 225 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.686 225 G C -0.809 174.200 174.900 0.182 0.000 1.105 225 G CA -0.997 44.203 45.100 0.168 0.000 0.831 225 G HN 0.279 nan 8.290 nan 0.000 0.578 226 L N 2.427 123.775 121.223 0.209 0.000 2.417 226 L HA 0.477 4.814 4.340 -0.005 0.000 0.268 226 L C 0.674 177.654 176.870 0.183 0.000 1.158 226 L CA -0.537 54.430 54.840 0.212 0.000 0.819 226 L CB 0.949 43.150 42.059 0.236 0.000 1.112 226 L HN 0.564 nan 8.230 nan 0.000 0.458 227 Q N 1.739 121.666 119.800 0.211 0.000 2.458 227 Q HA 0.400 4.737 4.340 -0.005 0.000 0.282 227 Q C -1.015 175.155 176.000 0.284 0.000 1.106 227 Q CA -0.848 55.076 55.803 0.201 0.000 0.814 227 Q CB 2.125 30.968 28.738 0.175 0.000 1.425 227 Q HN 0.513 nan 8.270 nan 0.000 0.437 228 Q N 0.295 120.249 119.800 0.256 0.000 2.373 228 Q HA 0.131 4.468 4.340 -0.005 0.000 0.255 228 Q C -0.874 175.469 176.000 0.572 0.000 0.980 228 Q CA 0.091 56.107 55.803 0.355 0.000 0.882 228 Q CB 0.759 29.645 28.738 0.248 0.000 1.249 228 Q HN 0.438 nan 8.270 nan 0.000 0.438 229 W N 3.293 124.817 121.300 0.374 0.000 2.417 229 W HA 0.174 4.832 4.660 -0.003 0.000 0.315 229 W C -0.908 175.706 176.519 0.158 0.000 1.045 229 W CA -1.202 56.279 57.345 0.226 0.000 1.221 229 W CB 0.913 30.296 29.460 -0.127 0.000 1.309 229 W HN 0.485 nan 8.180 nan 0.000 0.453 230 D N 5.994 126.304 120.400 -0.151 0.000 2.358 230 D HA 0.020 4.657 4.640 -0.005 0.000 0.258 230 D C 0.834 176.633 176.300 -0.836 0.000 1.223 230 D CA 0.300 53.820 54.000 -0.800 0.000 0.886 230 D CB 0.500 40.915 40.800 -0.642 0.000 1.120 230 D HN 0.562 nan 8.370 nan 0.000 0.482 231 I N 0.808 120.999 120.570 -0.631 0.000 4.009 231 I HA 0.227 4.395 4.170 -0.005 0.000 0.331 231 I C -0.072 175.934 176.117 -0.186 0.000 1.462 231 I CA -0.581 60.416 61.300 -0.504 0.000 1.117 231 I CB 0.177 37.919 38.000 -0.430 0.000 1.091 231 I HN 0.129 nan 8.210 nan 0.000 0.410 232 S N 0.919 116.500 115.700 -0.199 0.000 2.566 232 S HA 0.758 5.225 4.470 -0.005 0.000 0.298 232 S C -0.436 174.006 174.600 -0.264 0.000 1.083 232 S CA -0.786 57.288 58.200 -0.210 0.000 0.978 232 S CB 2.593 65.696 63.200 -0.162 0.000 1.073 232 S HN 0.224 nan 8.310 nan 0.000 0.491 233 R N 1.159 121.437 120.500 -0.370 0.000 2.651 233 R HA 0.458 4.795 4.340 -0.005 0.000 0.278 233 R C -1.596 174.503 176.300 -0.335 0.000 1.010 233 R CA -0.504 55.358 56.100 -0.396 0.000 0.896 233 R CB 1.563 31.476 30.300 -0.645 0.000 1.211 233 R HN 0.787 nan 8.270 nan 0.000 0.456 234 D N 0.634 120.913 120.400 -0.201 0.000 2.329 234 D HA 0.408 5.045 4.640 -0.005 0.000 0.246 234 D C 0.111 176.479 176.300 0.112 0.000 1.111 234 D CA -0.022 53.971 54.000 -0.012 0.000 0.941 234 D CB 0.887 41.728 40.800 0.069 0.000 1.169 234 D HN 0.533 nan 8.370 nan 0.000 0.441 235 A N 1.769 124.712 122.820 0.206 0.000 2.386 235 A HA 0.402 4.719 4.320 -0.005 0.000 0.248 235 A C -2.048 175.640 177.584 0.173 0.000 1.082 235 A CA -1.020 51.119 52.037 0.170 0.000 0.789 235 A CB -0.150 19.028 19.000 0.297 0.000 1.025 235 A HN 0.461 nan 8.150 nan 0.000 0.490 236 P HA 0.317 nan 4.420 nan 0.000 0.276 236 P C -1.373 175.912 177.300 -0.024 0.000 1.230 236 P CA 0.482 63.593 63.100 0.018 0.000 0.776 236 P CB 0.464 32.163 31.700 -0.002 0.000 0.888 237 Y N 2.125 122.164 120.300 -0.435 0.000 2.521 237 Y HA 0.410 4.956 4.550 -0.006 0.000 0.332 237 Y C -1.679 173.903 175.900 -0.529 0.000 1.121 237 Y CA -1.216 56.556 58.100 -0.548 0.000 1.037 237 Y CB 1.647 39.605 38.460 -0.837 0.000 1.330 237 Y HN 0.228 nan 8.280 nan 0.000 0.452 238 F N 5.254 124.730 119.950 -0.790 0.000 2.303 238 F HA 0.738 5.267 4.527 0.002 0.000 0.368 238 F C 0.042 175.444 175.800 -0.664 0.000 1.105 238 F CA 0.119 57.773 58.000 -0.577 0.000 1.153 238 F CB 0.155 38.858 39.000 -0.494 0.000 1.362 238 F HN 0.609 nan 8.300 nan 0.000 0.511 239 G N 4.181 112.493 108.800 -0.813 0.000 2.450 239 G HA2 0.235 4.192 3.960 -0.005 0.000 0.273 239 G HA3 0.235 4.192 3.960 -0.005 0.000 0.273 239 G C -1.718 172.998 174.900 -0.307 0.000 1.221 239 G CA -0.893 43.577 45.100 -1.051 0.000 0.900 239 G HN 0.252 nan 8.290 nan 0.000 0.483 240 F N 1.715 121.656 119.950 -0.015 0.000 2.410 240 F HA 0.400 4.943 4.527 0.027 0.000 0.349 240 F C 0.743 176.462 175.800 -0.135 0.000 1.117 240 F CA -0.664 57.376 58.000 0.067 0.000 1.104 240 F CB 1.520 40.675 39.000 0.258 0.000 1.122 240 F HN 0.223 nan 8.300 nan 0.000 0.483 241 E N 3.664 123.749 120.200 -0.191 0.000 2.373 241 E HA 0.204 4.551 4.350 -0.005 0.000 0.267 241 E C -0.354 175.811 176.600 -0.725 0.000 1.032 241 E CA -0.305 55.665 56.400 -0.717 0.000 0.889 241 E CB 1.320 30.652 29.700 -0.614 0.000 0.984 241 E HN 0.462 nan 8.360 nan 0.000 0.425 242 I N 4.645 124.612 120.570 -1.006 0.000 2.441 242 I HA 0.114 4.282 4.170 -0.005 0.000 0.287 242 I C -2.040 173.692 176.117 -0.643 0.000 1.049 242 I CA -2.145 58.443 61.300 -1.187 0.000 1.381 242 I CB 0.499 37.648 38.000 -1.418 0.000 1.409 242 I HN 0.184 nan 8.210 nan 0.000 0.523 243 P HA 0.015 nan 4.420 nan 0.000 0.265 243 P C -0.238 176.975 177.300 -0.144 0.000 1.193 243 P CA 0.429 63.427 63.100 -0.170 0.000 0.765 243 P CB 0.160 31.861 31.700 0.002 0.000 0.823 244 N N 0.199 118.838 118.700 -0.102 0.000 2.753 244 N HA -0.219 4.518 4.740 -0.005 0.000 0.251 244 N C -0.354 175.115 175.510 -0.070 0.000 1.097 244 N CA 0.720 53.737 53.050 -0.054 0.000 0.786 244 N CB -1.379 37.114 38.487 0.010 0.000 1.137 244 N HN 0.499 nan 8.380 nan 0.000 0.566 245 A N -0.219 122.499 122.820 -0.170 0.000 3.082 245 A HA 0.499 4.816 4.320 -0.005 0.000 0.328 245 A C -2.602 174.864 177.584 -0.196 0.000 1.089 245 A CA -1.070 50.873 52.037 -0.157 0.000 0.802 245 A CB 0.704 19.524 19.000 -0.300 0.000 1.138 245 A HN -0.078 nan 8.150 nan 0.000 0.474 246 P HA 0.226 nan 4.420 nan 0.000 0.261 246 P C 1.255 178.488 177.300 -0.111 0.000 1.173 246 P CA 2.210 65.236 63.100 -0.123 0.000 0.760 246 P CB 0.681 32.344 31.700 -0.061 0.000 0.783 247 G N 1.276 109.998 108.800 -0.131 0.000 2.184 247 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.264 247 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.264 247 G C 0.021 174.901 174.900 -0.033 0.000 0.975 247 G CA 0.007 45.093 45.100 -0.023 0.000 0.642 247 G HN 0.509 nan 8.290 nan 0.000 0.536 248 K N -0.210 120.042 120.400 -0.246 0.000 2.221 248 K HA 0.714 5.031 4.320 -0.005 0.000 0.258 248 K C -0.851 175.417 176.600 -0.552 0.000 0.944 248 K CA -0.637 55.483 56.287 -0.279 0.000 0.823 248 K CB 1.641 33.965 32.500 -0.294 0.000 1.113 248 K HN 0.202 nan 8.250 nan 0.000 0.431 249 Y N 0.230 120.238 120.300 -0.487 0.000 2.570 249 Y HA 0.405 4.957 4.550 0.002 0.000 0.345 249 Y C 0.062 175.624 175.900 -0.563 0.000 1.014 249 Y CA -1.146 56.634 58.100 -0.533 0.000 1.063 249 Y CB 1.132 39.336 38.460 -0.426 0.000 1.272 249 Y HN 0.364 nan 8.280 nan 0.000 0.477 250 F N 1.969 121.843 119.950 -0.128 0.000 2.504 250 F HA 0.082 4.594 4.527 -0.025 0.000 0.369 250 F C 0.232 175.985 175.800 -0.079 0.000 1.082 250 F CA -0.413 57.503 58.000 -0.139 0.000 1.216 250 F CB 0.165 39.134 39.000 -0.052 0.000 1.108 250 F HN 0.414 nan 8.300 nan 0.000 0.554 251 Y N 4.083 124.355 120.300 -0.047 0.000 2.702 251 Y HA -0.024 4.523 4.550 -0.006 0.000 0.336 251 Y C 1.192 177.170 175.900 0.130 0.000 1.235 251 Y CA -0.115 57.969 58.100 -0.026 0.000 1.492 251 Y CB 0.583 38.983 38.460 -0.100 0.000 1.308 251 Y HN 0.478 nan 8.280 nan 0.000 0.589 252 V N 7.168 126.952 119.914 -0.216 0.000 2.313 252 V HA -0.344 3.773 4.120 -0.005 0.000 0.253 252 V C 1.599 177.409 176.094 -0.473 0.000 1.070 252 V CA 2.540 64.654 62.300 -0.311 0.000 1.057 252 V CB -0.735 30.912 31.823 -0.293 0.000 0.653 252 V HN 0.957 nan 8.190 nan 0.000 0.450 253 W N -1.011 119.858 121.300 -0.718 0.000 2.699 253 W HA 0.018 4.674 4.660 -0.007 0.000 0.249 253 W C 2.181 178.756 176.519 0.093 0.000 1.280 253 W CA 0.590 57.783 57.345 -0.254 0.000 1.345 253 W CB 0.090 29.583 29.460 0.056 0.000 1.128 253 W HN 0.234 nan 8.180 nan 0.000 0.642 254 L N 1.023 122.343 121.223 0.161 0.000 2.127 254 L HA -0.101 4.236 4.340 -0.005 0.000 0.203 254 L C 1.704 178.574 176.870 0.000 0.000 1.080 254 L CA 2.583 57.481 54.840 0.097 0.000 0.768 254 L CB -1.176 40.816 42.059 -0.112 0.000 0.924 254 L HN 0.088 nan 8.230 nan 0.000 0.444 255 D N -0.476 119.889 120.400 -0.059 0.000 2.333 255 D HA -0.021 4.617 4.640 -0.005 0.000 0.208 255 D C 1.897 178.084 176.300 -0.187 0.000 0.984 255 D CA 0.905 54.861 54.000 -0.074 0.000 0.873 255 D CB 0.058 40.902 40.800 0.074 0.000 0.935 255 D HN 0.225 nan 8.370 nan 0.000 0.521 256 A N 1.951 124.593 122.820 -0.297 0.000 1.851 256 A HA -0.086 4.231 4.320 -0.005 0.000 0.216 256 A C 0.249 177.467 177.584 -0.609 0.000 1.195 256 A CA 1.897 53.641 52.037 -0.489 0.000 0.622 256 A CB -1.786 16.774 19.000 -0.733 0.000 0.831 256 A HN 0.363 nan 8.150 nan 0.000 0.444 257 P HA -0.100 nan 4.420 nan 0.000 0.218 257 P C 1.435 178.258 177.300 -0.794 0.000 1.149 257 P CA 0.985 63.399 63.100 -1.143 0.000 0.817 257 P CB -0.237 30.612 31.700 -1.418 0.000 0.785 258 I N -0.044 120.322 120.570 -0.341 0.000 2.567 258 I HA -0.131 4.036 4.170 -0.005 0.000 0.257 258 I C 2.532 178.574 176.117 -0.126 0.000 1.184 258 I CA 1.349 62.605 61.300 -0.074 0.000 1.451 258 I CB -1.097 36.879 38.000 -0.040 0.000 1.089 258 I HN 0.002 nan 8.210 nan 0.000 0.441 259 G N 0.068 108.721 108.800 -0.245 0.000 2.470 259 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.220 259 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.220 259 G C 1.463 176.330 174.900 -0.054 0.000 1.121 259 G CA 0.416 45.407 45.100 -0.182 0.000 0.766 259 G HN 0.390 nan 8.290 nan 0.000 0.553 260 Y N 0.120 120.399 120.300 -0.035 0.000 2.200 260 Y HA -0.080 4.467 4.550 -0.006 0.000 0.290 260 Y C 3.078 179.076 175.900 0.162 0.000 1.137 260 Y CA 0.975 59.149 58.100 0.124 0.000 1.163 260 Y CB -0.140 38.482 38.460 0.270 0.000 0.988 260 Y HN 0.134 nan 8.280 nan 0.000 0.518 261 M N -0.592 119.063 119.600 0.091 0.000 2.132 261 M HA -0.107 4.370 4.480 -0.005 0.000 0.263 261 M C 2.549 178.903 176.300 0.090 0.000 1.065 261 M CA 1.650 56.821 55.300 -0.215 0.000 1.122 261 M CB -0.738 31.496 32.600 -0.609 0.000 1.365 261 M HN 0.338 nan 8.290 nan 0.000 0.411 262 G N -0.612 108.207 108.800 0.031 0.000 2.422 262 G HA2 -0.226 3.732 3.960 -0.005 0.000 0.218 262 G HA3 -0.226 3.732 3.960 -0.005 0.000 0.218 262 G C 1.638 176.592 174.900 0.089 0.000 1.146 262 G CA 1.274 46.395 45.100 0.035 0.000 0.769 262 G HN 0.456 nan 8.290 nan 0.000 0.547 263 S N -0.621 115.175 115.700 0.159 0.000 2.383 263 S HA -0.059 4.408 4.470 -0.005 0.000 0.227 263 S C 2.023 176.709 174.600 0.144 0.000 1.026 263 S CA 1.073 59.347 58.200 0.122 0.000 0.981 263 S CB -0.355 62.942 63.200 0.162 0.000 0.818 263 S HN 0.301 nan 8.310 nan 0.000 0.472 264 F N 2.277 122.318 119.950 0.150 0.000 2.206 264 F HA 0.170 4.692 4.527 -0.008 0.000 0.298 264 F C 2.184 178.106 175.800 0.204 0.000 1.090 264 F CA 1.584 59.716 58.000 0.219 0.000 1.323 264 F CB -0.456 38.794 39.000 0.416 0.000 1.028 264 F HN 0.153 nan 8.300 nan 0.000 0.492 265 K N 0.202 120.692 120.400 0.150 0.000 2.057 265 K HA -0.270 4.047 4.320 -0.005 0.000 0.207 265 K C 2.052 178.514 176.600 -0.231 0.000 1.049 265 K CA 1.722 57.905 56.287 -0.174 0.000 0.931 265 K CB -0.411 31.800 32.500 -0.481 0.000 0.714 265 K HN 0.291 nan 8.250 nan 0.000 0.440 266 N N 0.562 119.117 118.700 -0.241 0.000 2.069 266 N HA -0.209 4.529 4.740 -0.005 0.000 0.191 266 N C 1.753 177.110 175.510 -0.255 0.000 1.031 266 N CA 1.250 54.099 53.050 -0.334 0.000 0.852 266 N CB -0.198 37.842 38.487 -0.745 0.000 1.018 266 N HN 0.181 nan 8.380 nan 0.000 0.423 267 L N 0.320 121.408 121.223 -0.226 0.000 2.017 267 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 267 L C 2.170 178.912 176.870 -0.213 0.000 1.073 267 L CA 1.594 56.327 54.840 -0.179 0.000 0.745 267 L CB -1.097 40.883 42.059 -0.131 0.000 0.894 267 L HN 0.340 nan 8.230 nan 0.000 0.432 268 C N -0.019 119.081 119.300 -0.332 0.000 2.413 268 C HA -0.161 4.297 4.460 -0.005 0.000 0.276 268 C C 2.378 177.285 174.990 -0.138 0.000 1.236 268 C CA 0.887 59.753 59.018 -0.254 0.000 1.735 268 C CB -1.173 26.408 27.740 -0.265 0.000 2.031 268 C HN 0.597 nan 8.230 nan 0.000 0.474 269 D N 0.719 121.033 120.400 -0.144 0.000 2.123 269 D HA -0.124 4.513 4.640 -0.005 0.000 0.196 269 D C 2.170 178.424 176.300 -0.076 0.000 0.992 269 D CA 1.186 55.124 54.000 -0.103 0.000 0.833 269 D CB -0.459 40.270 40.800 -0.119 0.000 0.954 269 D HN 0.538 nan 8.370 nan 0.000 0.455 270 K N 0.251 120.600 120.400 -0.085 0.000 2.147 270 K HA -0.024 4.293 4.320 -0.005 0.000 0.205 270 K C 2.050 178.630 176.600 -0.033 0.000 1.049 270 K CA 0.661 56.917 56.287 -0.052 0.000 0.936 270 K CB 0.037 32.507 32.500 -0.050 0.000 0.722 270 K HN 0.063 nan 8.250 nan 0.000 0.446 271 R N -0.464 120.013 120.500 -0.040 0.000 2.275 271 R HA 0.002 4.339 4.340 -0.005 0.000 0.199 271 R C 0.986 177.280 176.300 -0.009 0.000 0.989 271 R CA 0.580 56.670 56.100 -0.017 0.000 1.016 271 R CB 0.260 30.549 30.300 -0.019 0.000 0.918 271 R HN 0.360 nan 8.270 nan 0.000 0.473 272 G N 1.732 110.522 108.800 -0.018 0.000 2.160 272 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.251 272 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.251 272 G C -0.468 174.434 174.900 0.003 0.000 1.008 272 G CA 0.305 45.401 45.100 -0.007 0.000 0.724 272 G HN 0.374 nan 8.290 nan 0.000 0.514 273 D N 0.741 121.140 120.400 -0.001 0.000 2.347 273 D HA 0.480 5.118 4.640 -0.005 0.000 0.235 273 D C 1.493 177.812 176.300 0.032 0.000 1.149 273 D CA 0.250 54.263 54.000 0.021 0.000 0.850 273 D CB 0.749 41.559 40.800 0.017 0.000 1.061 273 D HN 0.291 nan 8.370 nan 0.000 0.487 274 S N 1.744 117.474 115.700 0.051 0.000 2.557 274 S HA 0.042 4.509 4.470 -0.005 0.000 0.223 274 S C 1.362 176.026 174.600 0.108 0.000 0.969 274 S CA 0.273 58.511 58.200 0.064 0.000 0.927 274 S CB -0.059 63.169 63.200 0.046 0.000 0.806 274 S HN 0.357 nan 8.310 nan 0.000 0.489 275 V N -3.011 116.982 119.914 0.131 0.000 3.473 275 V HA 0.309 4.426 4.120 -0.005 0.000 0.253 275 V C 1.876 178.114 176.094 0.240 0.000 1.340 275 V CA 0.661 63.059 62.300 0.164 0.000 1.103 275 V CB -0.456 31.442 31.823 0.124 0.000 0.881 275 V HN 0.309 nan 8.190 nan 0.000 0.451 276 S N 0.870 116.733 115.700 0.271 0.000 2.399 276 S HA -0.052 4.416 4.470 -0.005 0.000 0.231 276 S C 1.528 176.511 174.600 0.640 0.000 1.022 276 S CA 2.030 60.493 58.200 0.439 0.000 0.983 276 S CB -0.569 62.877 63.200 0.409 0.000 0.803 276 S HN 0.702 nan 8.310 nan 0.000 0.480 277 F N 2.888 123.073 119.950 0.392 0.000 2.069 277 F HA -0.185 4.344 4.527 0.003 0.000 0.298 277 F C 1.883 178.049 175.800 0.610 0.000 1.113 277 F CA 1.710 60.053 58.000 0.572 0.000 1.214 277 F CB -0.389 38.793 39.000 0.303 0.000 0.978 277 F HN 0.098 nan 8.300 nan 0.000 0.474 278 D N 0.188 120.896 120.400 0.513 0.000 2.144 278 D HA -0.158 4.480 4.640 -0.005 0.000 0.199 278 D C 2.128 178.565 176.300 0.230 0.000 0.984 278 D CA 1.438 55.653 54.000 0.357 0.000 0.834 278 D CB -0.441 40.541 40.800 0.304 0.000 0.955 278 D HN 0.499 nan 8.370 nan 0.000 0.465 279 E N -0.756 119.581 120.200 0.228 0.000 2.204 279 E HA -0.172 4.175 4.350 -0.005 0.000 0.195 279 E C 1.503 178.070 176.600 -0.056 0.000 0.990 279 E CA 0.716 57.164 56.400 0.081 0.000 0.821 279 E CB -0.033 29.710 29.700 0.072 0.000 0.750 279 E HN 0.437 nan 8.360 nan 0.000 0.477 280 Y N -2.012 118.257 120.300 -0.051 0.000 2.436 280 Y HA -0.021 4.525 4.550 -0.006 0.000 0.288 280 Y C 1.242 176.782 175.900 -0.601 0.000 1.112 280 Y CA 0.474 58.356 58.100 -0.365 0.000 1.220 280 Y CB 0.246 38.386 38.460 -0.532 0.000 1.073 280 Y HN 0.067 nan 8.280 nan 0.000 0.552 281 W N 1.042 122.283 121.300 -0.099 0.000 3.103 281 W HA 0.190 4.855 4.660 0.008 0.000 0.325 281 W C 0.491 177.083 176.519 0.121 0.000 1.170 281 W CA -0.503 56.781 57.345 -0.101 0.000 1.712 281 W CB 0.152 29.373 29.460 -0.398 0.000 1.068 281 W HN -0.279 nan 8.180 nan 0.000 0.592 282 K N 1.139 121.682 120.400 0.238 0.000 2.319 282 K HA 0.113 4.430 4.320 -0.005 0.000 0.265 282 K C 0.930 177.568 176.600 0.065 0.000 1.000 282 K CA -0.163 56.217 56.287 0.156 0.000 0.943 282 K CB 0.991 33.548 32.500 0.096 0.000 0.950 282 K HN -0.060 nan 8.250 nan 0.000 0.485 283 K N 0.586 120.997 120.400 0.019 0.000 2.152 283 K HA -0.164 4.153 4.320 -0.005 0.000 0.206 283 K C 0.812 177.391 176.600 -0.036 0.000 1.048 283 K CA 1.984 58.261 56.287 -0.016 0.000 0.933 283 K CB -0.072 32.408 32.500 -0.033 0.000 0.721 283 K HN 0.814 nan 8.250 nan 0.000 0.447 284 D N -0.269 120.113 120.400 -0.030 0.000 2.336 284 D HA -0.035 4.602 4.640 -0.005 0.000 0.228 284 D C 0.101 176.364 176.300 -0.062 0.000 1.120 284 D CA -0.028 53.947 54.000 -0.041 0.000 0.839 284 D CB 0.082 40.866 40.800 -0.027 0.000 0.932 284 D HN -0.158 nan 8.370 nan 0.000 0.509 285 S N 0.467 116.117 115.700 -0.084 0.000 2.560 285 S HA 0.103 4.570 4.470 -0.005 0.000 0.284 285 S C 1.292 175.796 174.600 -0.160 0.000 1.327 285 S CA 0.199 58.316 58.200 -0.138 0.000 1.055 285 S CB 0.619 63.702 63.200 -0.195 0.000 0.868 285 S HN 0.403 nan 8.310 nan 0.000 0.506 286 T N 1.890 116.336 114.554 -0.179 0.000 3.092 286 T HA 0.544 4.891 4.350 -0.005 0.000 0.258 286 T C 0.421 174.987 174.700 -0.223 0.000 1.031 286 T CA 0.036 62.038 62.100 -0.163 0.000 0.925 286 T CB 0.081 68.876 68.868 -0.121 0.000 1.036 286 T HN 0.667 nan 8.240 nan 0.000 0.544 287 A N 1.208 123.830 122.820 -0.330 0.000 2.271 287 A HA 0.629 4.946 4.320 -0.005 0.000 0.288 287 A C -0.089 177.285 177.584 -0.349 0.000 1.094 287 A CA -0.727 51.053 52.037 -0.428 0.000 0.828 287 A CB 0.520 19.026 19.000 -0.825 0.000 1.091 287 A HN 0.535 nan 8.150 nan 0.000 0.493 288 E N -0.504 119.515 120.200 -0.301 0.000 2.179 288 E HA 0.487 4.835 4.350 -0.005 0.000 0.275 288 E C -1.452 174.815 176.600 -0.555 0.000 0.945 288 E CA -0.569 55.588 56.400 -0.405 0.000 0.792 288 E CB 1.963 31.534 29.700 -0.216 0.000 1.125 288 E HN 0.414 nan 8.360 nan 0.000 0.397 289 L N 3.763 124.479 121.223 -0.844 0.000 2.349 289 L HA 0.440 4.778 4.340 -0.005 0.000 0.278 289 L C -1.965 174.283 176.870 -1.037 0.000 0.996 289 L CA -0.433 53.926 54.840 -0.802 0.000 0.825 289 L CB 0.596 42.216 42.059 -0.731 0.000 1.243 289 L HN 0.476 nan 8.230 nan 0.000 0.412 290 Y N 3.645 123.665 120.300 -0.467 0.000 2.442 290 Y HA 0.603 5.151 4.550 -0.003 0.000 0.344 290 Y C -0.437 175.104 175.900 -0.598 0.000 0.976 290 Y CA -0.835 56.881 58.100 -0.640 0.000 1.040 290 Y CB 1.951 40.048 38.460 -0.606 0.000 1.228 290 Y HN 0.461 nan 8.280 nan 0.000 0.451 291 H N 3.275 122.202 119.070 -0.237 0.000 2.539 291 H HA 0.307 4.859 4.556 -0.006 0.000 0.332 291 H C -1.390 173.827 175.328 -0.185 0.000 1.031 291 H CA -1.225 54.733 56.048 -0.150 0.000 1.206 291 H CB 1.136 30.840 29.762 -0.097 0.000 1.446 291 H HN 0.533 nan 8.280 nan 0.000 0.496 292 F N 4.487 124.476 119.950 0.065 0.000 2.411 292 F HA 0.319 4.843 4.527 -0.006 0.000 0.355 292 F C 0.938 176.767 175.800 0.047 0.000 1.117 292 F CA -0.462 57.588 58.000 0.084 0.000 1.139 292 F CB 0.583 39.651 39.000 0.112 0.000 1.120 292 F HN 0.405 nan 8.300 nan 0.000 0.493 293 I N -0.152 120.474 120.570 0.094 0.000 3.191 293 I HA 0.914 5.081 4.170 -0.005 0.000 0.313 293 I C -0.168 175.735 176.117 -0.356 0.000 1.193 293 I CA -1.262 60.003 61.300 -0.058 0.000 0.968 293 I CB 1.832 39.652 38.000 -0.299 0.000 1.262 293 I HN 0.532 nan 8.210 nan 0.000 0.456 294 G N 1.239 109.856 108.800 -0.305 0.000 2.477 294 G HA2 0.311 4.268 3.960 -0.005 0.000 0.304 294 G HA3 0.311 4.268 3.960 -0.005 0.000 0.304 294 G C 0.476 175.238 174.900 -0.230 0.000 1.175 294 G CA -0.646 44.158 45.100 -0.493 0.000 0.907 294 G HN 0.929 nan 8.290 nan 0.000 0.509 295 K N -0.224 120.028 120.400 -0.247 0.000 2.280 295 K HA -0.076 4.241 4.320 -0.005 0.000 0.202 295 K C 0.531 177.165 176.600 0.057 0.000 1.047 295 K CA 1.273 57.480 56.287 -0.133 0.000 0.942 295 K CB 0.126 32.465 32.500 -0.269 0.000 0.739 295 K HN 0.308 nan 8.250 nan 0.000 0.457 296 D N 1.700 122.198 120.400 0.164 0.000 2.347 296 D HA -0.015 4.622 4.640 -0.005 0.000 0.215 296 D C 1.519 177.955 176.300 0.226 0.000 0.976 296 D CA 0.821 54.959 54.000 0.231 0.000 0.884 296 D CB 0.151 41.124 40.800 0.288 0.000 0.915 296 D HN 0.582 nan 8.370 nan 0.000 0.526 297 I N -3.055 117.651 120.570 0.227 0.000 3.707 297 I HA 0.171 4.338 4.170 -0.005 0.000 0.330 297 I C 1.016 177.327 176.117 0.323 0.000 1.572 297 I CA -0.193 61.310 61.300 0.338 0.000 1.104 297 I CB 0.495 38.738 38.000 0.405 0.000 1.240 297 I HN -0.345 nan 8.210 nan 0.000 0.475 298 V N 0.531 120.565 119.914 0.200 0.000 2.667 298 V HA -0.228 3.889 4.120 -0.005 0.000 0.252 298 V C 2.214 178.364 176.094 0.094 0.000 1.065 298 V CA 1.814 64.231 62.300 0.194 0.000 1.083 298 V CB -0.749 31.207 31.823 0.221 0.000 0.692 298 V HN 0.630 nan 8.190 nan 0.000 0.468 299 Y N 0.376 120.463 120.300 -0.355 0.000 2.114 299 Y HA -0.255 4.291 4.550 -0.006 0.000 0.284 299 Y C 2.201 177.602 175.900 -0.831 0.000 1.143 299 Y CA 2.035 59.528 58.100 -1.012 0.000 1.135 299 Y CB -0.317 37.215 38.460 -1.546 0.000 0.980 299 Y HN 0.250 nan 8.280 nan 0.000 0.499 300 F N -0.968 118.749 119.950 -0.388 0.000 2.095 300 F HA -0.251 4.272 4.527 -0.006 0.000 0.298 300 F C 2.233 177.921 175.800 -0.187 0.000 1.104 300 F CA 2.045 59.812 58.000 -0.388 0.000 1.232 300 F CB -0.821 37.815 39.000 -0.608 0.000 0.987 300 F HN 0.131 nan 8.300 nan 0.000 0.475 301 H N -1.223 117.938 119.070 0.153 0.000 2.502 301 H HA -0.028 4.526 4.556 -0.003 0.000 0.283 301 H C 2.231 177.760 175.328 0.336 0.000 1.015 301 H CA 1.335 57.531 56.048 0.247 0.000 1.298 301 H CB -0.129 29.748 29.762 0.192 0.000 1.411 301 H HN 0.205 nan 8.280 nan 0.000 0.556 302 S N -1.151 114.721 115.700 0.287 0.000 2.502 302 S HA 0.155 4.622 4.470 -0.005 0.000 0.215 302 S C 1.408 176.146 174.600 0.230 0.000 1.009 302 S CA -0.032 58.386 58.200 0.363 0.000 0.908 302 S CB 0.355 63.674 63.200 0.199 0.000 0.801 302 S HN 0.257 nan 8.310 nan 0.000 0.505 303 L N -1.323 119.846 121.223 -0.091 0.000 2.862 303 L HA 0.403 4.741 4.340 -0.005 0.000 0.169 303 L C 1.877 178.736 176.870 -0.017 0.000 1.164 303 L CA 0.134 54.857 54.840 -0.195 0.000 0.858 303 L CB -0.613 40.999 42.059 -0.745 0.000 1.329 303 L HN 0.104 nan 8.230 nan 0.000 0.514 304 F N 0.269 120.174 119.950 -0.076 0.000 2.069 304 F HA -0.292 4.234 4.527 -0.002 0.000 0.298 304 F C 2.418 178.313 175.800 0.159 0.000 1.113 304 F CA 1.420 59.447 58.000 0.044 0.000 1.214 304 F CB -1.160 37.703 39.000 -0.229 0.000 0.978 304 F HN 0.254 nan 8.300 nan 0.000 0.474 305 W N 2.261 123.645 121.300 0.140 0.000 2.332 305 W HA -0.208 4.445 4.660 -0.011 0.000 0.321 305 W C -0.789 175.733 176.519 0.006 0.000 1.219 305 W CA 1.421 58.805 57.345 0.066 0.000 1.277 305 W CB -1.505 27.987 29.460 0.053 0.000 1.161 305 W HN -0.003 nan 8.180 nan 0.000 0.476 306 P HA -0.170 nan 4.420 nan 0.000 0.216 306 P C 1.529 178.638 177.300 -0.318 0.000 1.150 306 P CA 3.043 65.935 63.100 -0.347 0.000 0.837 306 P CB -0.504 30.956 31.700 -0.401 0.000 0.786 307 A N -0.955 121.722 122.820 -0.238 0.000 1.877 307 A HA -0.203 4.114 4.320 -0.005 0.000 0.216 307 A C 2.193 179.434 177.584 -0.572 0.000 1.186 307 A CA 1.898 53.589 52.037 -0.577 0.000 0.620 307 A CB -1.479 17.254 19.000 -0.445 0.000 0.822 307 A HN 0.088 nan 8.150 nan 0.000 0.443 308 M N -0.626 118.801 119.600 -0.289 0.000 2.080 308 M HA -0.159 4.318 4.480 -0.005 0.000 0.260 308 M C 2.148 178.312 176.300 -0.226 0.000 1.068 308 M CA 1.536 56.633 55.300 -0.339 0.000 1.109 308 M CB -0.562 31.922 32.600 -0.194 0.000 1.342 308 M HN 0.386 nan 8.290 nan 0.000 0.405 309 L N -0.485 120.551 121.223 -0.312 0.000 2.017 309 L HA -0.219 4.118 4.340 -0.005 0.000 0.208 309 L C 2.482 179.321 176.870 -0.050 0.000 1.073 309 L CA 1.419 56.136 54.840 -0.204 0.000 0.745 309 L CB -0.660 41.146 42.059 -0.421 0.000 0.894 309 L HN 0.286 nan 8.230 nan 0.000 0.432 310 E N 0.508 120.634 120.200 -0.123 0.000 2.058 310 E HA -0.202 4.145 4.350 -0.005 0.000 0.194 310 E C 2.089 178.760 176.600 0.119 0.000 0.997 310 E CA 1.574 57.971 56.400 -0.004 0.000 0.801 310 E CB -0.347 29.373 29.700 0.033 0.000 0.746 310 E HN 0.366 nan 8.360 nan 0.000 0.450 311 G N -0.834 108.029 108.800 0.104 0.000 2.559 311 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.216 311 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.216 311 G C 1.287 176.363 174.900 0.292 0.000 1.126 311 G CA 0.876 46.151 45.100 0.292 0.000 0.778 311 G HN 0.370 nan 8.290 nan 0.000 0.543 312 S N -0.998 114.805 115.700 0.171 0.000 2.602 312 S HA 0.191 4.658 4.470 -0.005 0.000 0.240 312 S C 0.705 175.274 174.600 -0.051 0.000 0.992 312 S CA 0.088 58.379 58.200 0.151 0.000 0.971 312 S CB -0.342 63.022 63.200 0.273 0.000 0.855 312 S HN 0.417 nan 8.310 nan 0.000 0.481 313 N N 0.192 118.865 118.700 -0.045 0.000 2.754 313 N HA -0.152 4.585 4.740 -0.005 0.000 0.248 313 N C -1.339 173.969 175.510 -0.338 0.000 1.093 313 N CA 0.372 53.318 53.050 -0.173 0.000 0.699 313 N CB -1.104 37.256 38.487 -0.211 0.000 1.016 313 N HN 0.538 nan 8.380 nan 0.000 0.552 314 F N 0.196 120.151 119.950 0.008 0.000 2.575 314 F HA 0.515 5.029 4.527 -0.021 0.000 0.330 314 F C 0.920 176.695 175.800 -0.042 0.000 1.056 314 F CA -1.104 56.910 58.000 0.023 0.000 0.964 314 F CB 0.796 39.827 39.000 0.052 0.000 1.258 314 F HN 0.007 nan 8.300 nan 0.000 0.484 315 R N 1.035 121.646 120.500 0.185 0.000 2.679 315 R HA 0.422 4.759 4.340 -0.005 0.000 0.269 315 R C -1.269 174.963 176.300 -0.114 0.000 1.076 315 R CA -0.516 55.571 56.100 -0.023 0.000 1.160 315 R CB 0.197 30.438 30.300 -0.098 0.000 1.054 315 R HN 0.511 nan 8.270 nan 0.000 0.507 316 K N 1.253 121.514 120.400 -0.232 0.000 2.139 316 K HA 0.423 4.740 4.320 -0.005 0.000 0.243 316 K C -2.359 174.047 176.600 -0.323 0.000 0.983 316 K CA -2.222 53.854 56.287 -0.350 0.000 0.890 316 K CB 1.064 33.267 32.500 -0.496 0.000 1.090 316 K HN 0.457 nan 8.250 nan 0.000 0.445 317 P HA -0.002 nan 4.420 nan 0.000 0.265 317 P C -0.140 177.059 177.300 -0.168 0.000 1.193 317 P CA 0.380 63.373 63.100 -0.179 0.000 0.765 317 P CB 0.662 32.440 31.700 0.131 0.000 0.823 318 S N 1.052 116.553 115.700 -0.332 0.000 2.383 318 S HA -0.047 4.420 4.470 -0.005 0.000 0.227 318 S C 0.858 175.451 174.600 -0.013 0.000 1.026 318 S CA 1.191 59.239 58.200 -0.252 0.000 0.981 318 S CB -0.351 62.499 63.200 -0.583 0.000 0.818 318 S HN 0.586 nan 8.310 nan 0.000 0.472 319 N N -0.819 117.827 118.700 -0.089 0.000 3.127 319 N HA 0.355 5.092 4.740 -0.005 0.000 0.239 319 N C -2.185 173.158 175.510 -0.280 0.000 1.407 319 N CA -0.421 52.598 53.050 -0.052 0.000 0.891 319 N CB 0.997 39.458 38.487 -0.044 0.000 1.447 319 N HN 0.002 nan 8.380 nan 0.000 0.507 320 L N 1.797 122.873 121.223 -0.245 0.000 2.333 320 L HA 0.553 4.890 4.340 -0.005 0.000 0.280 320 L C -0.700 175.997 176.870 -0.289 0.000 1.004 320 L CA -0.648 54.048 54.840 -0.241 0.000 0.820 320 L CB 1.384 43.437 42.059 -0.010 0.000 1.247 320 L HN 0.441 nan 8.230 nan 0.000 0.416 321 F N 3.185 122.898 119.950 -0.394 0.000 2.325 321 F HA 0.411 4.936 4.527 -0.003 0.000 0.369 321 F C 0.047 175.624 175.800 -0.372 0.000 1.095 321 F CA -1.092 56.568 58.000 -0.567 0.000 1.082 321 F CB 1.646 39.908 39.000 -1.230 0.000 1.289 321 F HN 0.123 nan 8.300 nan 0.000 0.462 322 V N 3.692 123.547 119.914 -0.100 0.000 2.539 322 V HA 0.314 4.431 4.120 -0.005 0.000 0.292 322 V C 0.090 176.094 176.094 -0.150 0.000 1.045 322 V CA -0.635 61.565 62.300 -0.168 0.000 0.945 322 V CB 1.262 32.980 31.823 -0.175 0.000 0.993 322 V HN 0.681 nan 8.190 nan 0.000 0.464 323 H N 1.804 120.822 119.070 -0.086 0.000 2.834 323 H HA 0.751 5.304 4.556 -0.005 0.000 0.369 323 H C 0.040 175.274 175.328 -0.157 0.000 1.174 323 H CA -0.522 55.458 56.048 -0.114 0.000 1.165 323 H CB 2.099 31.815 29.762 -0.077 0.000 1.820 323 H HN 0.691 nan 8.280 nan 0.000 0.558 324 G N -0.107 108.688 108.800 -0.007 0.000 2.510 324 G HA2 0.313 4.270 3.960 -0.005 0.000 0.280 324 G HA3 0.313 4.270 3.960 -0.005 0.000 0.280 324 G C -0.854 174.049 174.900 0.004 0.000 1.386 324 G CA -0.826 44.169 45.100 -0.176 0.000 1.047 324 G HN 0.576 nan 8.290 nan 0.000 0.527 325 Y N -1.910 118.437 120.300 0.079 0.000 2.334 325 Y HA 0.432 4.979 4.550 -0.005 0.000 0.325 325 Y C 0.610 176.525 175.900 0.026 0.000 1.308 325 Y CA -0.972 57.170 58.100 0.071 0.000 1.389 325 Y CB 1.281 39.771 38.460 0.050 0.000 1.328 325 Y HN 0.100 nan 8.280 nan 0.000 0.532 326 V N 1.094 121.127 119.914 0.198 0.000 2.472 326 V HA 0.390 4.507 4.120 -0.005 0.000 0.290 326 V C -0.070 176.090 176.094 0.110 0.000 1.037 326 V CA -0.620 61.734 62.300 0.091 0.000 0.908 326 V CB 1.539 33.384 31.823 0.037 0.000 0.985 326 V HN 0.905 nan 8.190 nan 0.000 0.454 327 T N 1.482 116.101 114.554 0.108 0.000 2.908 327 T HA 0.795 5.142 4.350 -0.005 0.000 0.290 327 T C -0.927 173.830 174.700 0.095 0.000 1.034 327 T CA -0.772 61.385 62.100 0.095 0.000 1.010 327 T CB 1.887 70.812 68.868 0.095 0.000 1.068 327 T HN 0.285 nan 8.240 nan 0.000 0.481 328 V N 3.047 123.007 119.914 0.076 0.000 2.444 328 V HA 0.443 4.560 4.120 -0.005 0.000 0.294 328 V C -0.162 175.971 176.094 0.064 0.000 1.022 328 V CA -0.939 61.401 62.300 0.066 0.000 0.850 328 V CB 0.830 32.685 31.823 0.052 0.000 0.992 328 V HN 1.063 nan 8.190 nan 0.000 0.426 329 N N 3.971 122.712 118.700 0.068 0.000 2.754 329 N HA -0.205 4.532 4.740 -0.005 0.000 0.248 329 N C 1.165 176.715 175.510 0.066 0.000 1.093 329 N CA 1.672 54.762 53.050 0.066 0.000 0.699 329 N CB -1.196 37.325 38.487 0.055 0.000 1.016 329 N HN 1.541 nan 8.380 nan 0.000 0.552 330 G N -2.581 106.264 108.800 0.075 0.000 2.199 330 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.254 330 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.254 330 G C 0.187 175.124 174.900 0.061 0.000 0.982 330 G CA 0.900 46.041 45.100 0.068 0.000 0.632 330 G HN 1.292 nan 8.290 nan 0.000 0.529 331 A N -0.487 122.367 122.820 0.058 0.000 2.386 331 A HA 0.817 5.134 4.320 -0.005 0.000 0.308 331 A C 0.282 177.896 177.584 0.050 0.000 1.128 331 A CA 0.333 52.399 52.037 0.049 0.000 0.789 331 A CB 1.066 20.090 19.000 0.039 0.000 1.325 331 A HN 0.752 nan 8.150 nan 0.000 0.437 332 K N 1.027 121.448 120.400 0.036 0.000 2.469 332 K HA 0.175 4.493 4.320 -0.005 0.000 0.274 332 K C -0.076 176.550 176.600 0.042 0.000 0.983 332 K CA 0.084 56.386 56.287 0.023 0.000 0.974 332 K CB 0.098 32.590 32.500 -0.013 0.000 0.913 332 K HN 0.691 nan 8.250 nan 0.000 0.493 333 M N 2.425 122.064 119.600 0.064 0.000 2.261 333 M HA -0.081 4.396 4.480 -0.005 0.000 0.350 333 M C 0.250 176.627 176.300 0.128 0.000 1.343 333 M CA 0.730 56.105 55.300 0.125 0.000 1.003 333 M CB 0.540 33.259 32.600 0.197 0.000 1.848 333 M HN 0.509 nan 8.290 nan 0.000 0.456 334 S N 2.779 118.550 115.700 0.118 0.000 2.596 334 S HA 0.295 4.762 4.470 -0.005 0.000 0.318 334 S C 0.678 175.333 174.600 0.091 0.000 1.097 334 S CA -0.848 57.392 58.200 0.066 0.000 1.080 334 S CB 1.100 64.324 63.200 0.041 0.000 0.991 334 S HN 0.770 nan 8.310 nan 0.000 0.471 335 K N 2.221 122.635 120.400 0.025 0.000 2.026 335 K HA -0.096 4.221 4.320 -0.005 0.000 0.208 335 K C 2.293 178.916 176.600 0.038 0.000 1.048 335 K CA 1.803 58.109 56.287 0.033 0.000 0.929 335 K CB -0.258 32.183 32.500 -0.099 0.000 0.713 335 K HN 0.802 nan 8.250 nan 0.000 0.439 336 S N 1.013 116.719 115.700 0.010 0.000 2.399 336 S HA -0.127 4.340 4.470 -0.005 0.000 0.231 336 S C 1.831 176.447 174.600 0.027 0.000 1.022 336 S CA 0.864 59.072 58.200 0.013 0.000 0.983 336 S CB -0.199 63.002 63.200 0.001 0.000 0.803 336 S HN 0.255 nan 8.310 nan 0.000 0.480 337 R N 0.737 121.259 120.500 0.037 0.000 2.297 337 R HA 0.259 4.596 4.340 -0.005 0.000 0.197 337 R C 1.443 177.774 176.300 0.051 0.000 0.943 337 R CA 0.422 56.546 56.100 0.040 0.000 1.038 337 R CB -0.178 30.146 30.300 0.040 0.000 0.957 337 R HN 0.604 nan 8.270 nan 0.000 0.484 338 G N 1.208 110.050 108.800 0.069 0.000 2.137 338 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.237 338 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.237 338 G C 0.707 175.660 174.900 0.089 0.000 1.002 338 G CA 0.736 45.883 45.100 0.079 0.000 0.702 338 G HN 0.444 nan 8.290 nan 0.000 0.515 339 T N -2.824 111.794 114.554 0.105 0.000 3.069 339 T HA 0.454 4.801 4.350 -0.005 0.000 0.252 339 T C 0.675 175.448 174.700 0.121 0.000 1.053 339 T CA 0.110 62.267 62.100 0.096 0.000 0.964 339 T CB 0.193 69.108 68.868 0.078 0.000 1.005 339 T HN 0.712 nan 8.240 nan 0.000 0.532 340 F N 2.986 122.949 119.950 0.021 0.000 2.406 340 F HA 0.569 5.093 4.527 -0.005 0.000 0.358 340 F C -0.566 175.270 175.800 0.060 0.000 1.161 340 F CA -2.339 55.666 58.000 0.009 0.000 1.185 340 F CB -0.142 38.850 39.000 -0.012 0.000 1.421 340 F HN 0.066 nan 8.300 nan 0.000 0.576 341 I N 6.330 126.753 120.570 -0.245 0.000 2.336 341 I HA 0.262 4.429 4.170 -0.005 0.000 0.292 341 I C -0.029 176.016 176.117 -0.121 0.000 0.991 341 I CA -0.840 60.411 61.300 -0.081 0.000 1.227 341 I CB 1.299 39.349 38.000 0.083 0.000 1.366 341 I HN 0.393 nan 8.210 nan 0.000 0.466 342 K N 3.755 124.157 120.400 0.004 0.000 2.154 342 K HA 0.405 4.723 4.320 -0.005 0.000 0.264 342 K C 0.937 177.625 176.600 0.147 0.000 1.008 342 K CA -0.321 55.997 56.287 0.051 0.000 0.937 342 K CB 1.300 33.857 32.500 0.094 0.000 1.002 342 K HN 0.737 nan 8.250 nan 0.000 0.469 343 A N 1.383 124.269 122.820 0.109 0.000 1.930 343 A HA -0.179 4.138 4.320 -0.005 0.000 0.217 343 A C 2.162 179.972 177.584 0.375 0.000 1.175 343 A CA 2.059 54.238 52.037 0.237 0.000 0.627 343 A CB -0.716 18.315 19.000 0.051 0.000 0.815 343 A HN 0.818 nan 8.150 nan 0.000 0.443 344 S N -0.680 115.139 115.700 0.199 0.000 2.368 344 S HA -0.162 4.305 4.470 -0.005 0.000 0.225 344 S C 1.859 176.564 174.600 0.175 0.000 1.030 344 S CA 1.958 60.250 58.200 0.154 0.000 0.999 344 S CB -1.263 61.984 63.200 0.077 0.000 0.844 344 S HN 0.480 nan 8.310 nan 0.000 0.459 345 T N 1.259 115.933 114.554 0.200 0.000 2.746 345 T HA -0.092 4.255 4.350 -0.005 0.000 0.267 345 T C 1.348 176.239 174.700 0.318 0.000 1.039 345 T CA 1.174 63.405 62.100 0.218 0.000 1.142 345 T CB -0.574 68.422 68.868 0.213 0.000 0.866 345 T HN 0.636 nan 8.240 nan 0.000 0.444 346 W N 2.092 123.521 121.300 0.214 0.000 2.321 346 W HA -0.115 4.542 4.660 -0.004 0.000 0.306 346 W C 1.465 178.119 176.519 0.225 0.000 1.217 346 W CA 0.993 58.502 57.345 0.274 0.000 1.257 346 W CB -0.653 29.000 29.460 0.323 0.000 1.145 346 W HN 0.259 nan 8.180 nan 0.000 0.509 347 L N 0.741 122.147 121.223 0.305 0.000 2.362 347 L HA -0.194 4.143 4.340 -0.005 0.000 0.219 347 L C 1.812 178.628 176.870 -0.089 0.000 1.134 347 L CA 1.196 56.072 54.840 0.060 0.000 0.807 347 L CB -0.908 41.148 42.059 -0.005 0.000 0.927 347 L HN 0.056 nan 8.230 nan 0.000 0.447 348 N N -1.581 117.045 118.700 -0.123 0.000 2.409 348 N HA -0.099 4.639 4.740 -0.005 0.000 0.179 348 N C 1.574 176.752 175.510 -0.552 0.000 1.032 348 N CA 0.440 53.304 53.050 -0.309 0.000 0.898 348 N CB 0.176 38.449 38.487 -0.356 0.000 0.971 348 N HN 0.420 nan 8.380 nan 0.000 0.441 349 H N -1.439 117.406 119.070 -0.375 0.000 2.481 349 H HA 0.207 4.760 4.556 -0.005 0.000 0.291 349 H C -0.025 174.687 175.328 -1.027 0.000 1.009 349 H CA 0.551 56.179 56.048 -0.699 0.000 1.282 349 H CB 0.643 29.932 29.762 -0.789 0.000 1.457 349 H HN 0.013 nan 8.280 nan 0.000 0.525 350 F N 1.158 120.866 119.950 -0.404 0.000 2.664 350 F HA 0.208 4.732 4.527 -0.005 0.000 0.329 350 F C 0.089 175.813 175.800 -0.128 0.000 1.090 350 F CA -1.315 56.495 58.000 -0.316 0.000 0.978 350 F CB 1.267 39.953 39.000 -0.525 0.000 1.378 350 F HN -0.044 nan 8.300 nan 0.000 0.495 351 D N 0.487 121.056 120.400 0.282 0.000 2.432 351 D HA 0.411 5.049 4.640 -0.005 0.000 0.258 351 D C 0.648 177.172 176.300 0.373 0.000 1.146 351 D CA -0.358 53.764 54.000 0.204 0.000 1.015 351 D CB 0.935 41.807 40.800 0.121 0.000 1.107 351 D HN 0.548 nan 8.370 nan 0.000 0.529 352 A N 0.200 123.117 122.820 0.161 0.000 1.897 352 A HA -0.149 4.168 4.320 -0.005 0.000 0.215 352 A C 1.652 179.458 177.584 0.371 0.000 1.181 352 A CA 1.382 53.510 52.037 0.151 0.000 0.620 352 A CB -0.678 18.283 19.000 -0.065 0.000 0.821 352 A HN 0.575 nan 8.150 nan 0.000 0.443 353 D N 0.455 121.060 120.400 0.341 0.000 2.158 353 D HA -0.161 4.476 4.640 -0.005 0.000 0.197 353 D C 2.480 179.043 176.300 0.439 0.000 0.995 353 D CA 1.811 56.031 54.000 0.366 0.000 0.846 353 D CB -0.318 40.712 40.800 0.384 0.000 0.941 353 D HN 0.588 nan 8.370 nan 0.000 0.456 354 S N 0.330 116.366 115.700 0.560 0.000 2.356 354 S HA -0.175 4.292 4.470 -0.005 0.000 0.223 354 S C 2.027 177.029 174.600 0.671 0.000 1.032 354 S CA 0.756 59.335 58.200 0.631 0.000 1.005 354 S CB -0.677 62.974 63.200 0.753 0.000 0.867 354 S HN 0.210 nan 8.310 nan 0.000 0.449 355 L N 1.841 123.384 121.223 0.534 0.000 2.056 355 L HA 0.135 4.472 4.340 -0.005 0.000 0.207 355 L C 2.673 179.554 176.870 0.019 0.000 1.078 355 L CA 1.458 56.306 54.840 0.014 0.000 0.749 355 L CB -0.653 41.078 42.059 -0.547 0.000 0.901 355 L HN 0.203 nan 8.230 nan 0.000 0.433 356 R N -1.841 118.787 120.500 0.213 0.000 2.083 356 R HA -0.250 4.087 4.340 -0.005 0.000 0.237 356 R C 2.274 178.721 176.300 0.246 0.000 1.137 356 R CA 2.054 58.293 56.100 0.231 0.000 0.951 356 R CB -0.858 29.593 30.300 0.252 0.000 0.851 356 R HN 0.415 nan 8.270 nan 0.000 0.434 357 Y N 0.260 120.677 120.300 0.195 0.000 2.145 357 Y HA -0.314 4.233 4.550 -0.005 0.000 0.286 357 Y C 2.178 178.201 175.900 0.206 0.000 1.145 357 Y CA 1.503 59.707 58.100 0.174 0.000 1.148 357 Y CB -0.615 37.927 38.460 0.136 0.000 0.981 357 Y HN 0.055 nan 8.280 nan 0.000 0.507 358 Y N -0.468 119.887 120.300 0.092 0.000 2.097 358 Y HA -0.357 4.190 4.550 -0.005 0.000 0.282 358 Y C 2.336 178.276 175.900 0.067 0.000 1.152 358 Y CA 2.229 60.360 58.100 0.052 0.000 1.136 358 Y CB -0.984 37.621 38.460 0.242 0.000 0.975 358 Y HN 0.278 nan 8.280 nan 0.000 0.498 359 Y N -0.920 119.467 120.300 0.144 0.000 2.128 359 Y HA -0.316 4.231 4.550 -0.005 0.000 0.284 359 Y C 2.557 178.459 175.900 0.003 0.000 1.154 359 Y CA 1.128 59.263 58.100 0.058 0.000 1.149 359 Y CB -0.483 38.016 38.460 0.064 0.000 0.976 359 Y HN 0.085 nan 8.280 nan 0.000 0.505 360 T N -0.050 114.620 114.554 0.194 0.000 2.788 360 T HA -0.217 4.130 4.350 -0.005 0.000 0.268 360 T C 1.984 176.723 174.700 0.065 0.000 1.044 360 T CA 1.128 63.350 62.100 0.204 0.000 1.139 360 T CB -0.442 68.494 68.868 0.114 0.000 0.867 360 T HN 0.450 nan 8.240 nan 0.000 0.454 361 A N 1.124 123.811 122.820 -0.221 0.000 2.121 361 A HA -0.025 4.292 4.320 -0.005 0.000 0.218 361 A C 2.164 179.637 177.584 -0.185 0.000 1.154 361 A CA 1.101 52.965 52.037 -0.288 0.000 0.679 361 A CB -0.210 18.455 19.000 -0.559 0.000 0.795 361 A HN 0.402 nan 8.150 nan 0.000 0.458 362 K N -1.111 119.197 120.400 -0.154 0.000 2.354 362 K HA 0.300 4.617 4.320 -0.005 0.000 0.194 362 K C -0.092 176.481 176.600 -0.044 0.000 1.045 362 K CA -0.237 55.984 56.287 -0.110 0.000 1.026 362 K CB 0.152 32.579 32.500 -0.121 0.000 0.866 362 K HN 0.369 nan 8.250 nan 0.000 0.530 363 L N 1.906 123.134 121.223 0.008 0.000 2.439 363 L HA 0.014 4.351 4.340 -0.005 0.000 0.269 363 L C 0.657 177.485 176.870 -0.071 0.000 1.179 363 L CA 0.028 54.849 54.840 -0.031 0.000 0.828 363 L CB 0.918 42.976 42.059 -0.002 0.000 1.106 363 L HN 0.137 nan 8.230 nan 0.000 0.467 364 S N -0.981 114.627 115.700 -0.154 0.000 2.794 364 S HA 0.300 4.767 4.470 -0.005 0.000 0.299 364 S C 0.344 174.799 174.600 -0.241 0.000 1.179 364 S CA -0.043 58.057 58.200 -0.166 0.000 0.838 364 S CB 1.388 64.516 63.200 -0.119 0.000 1.206 364 S HN 0.554 nan 8.310 nan 0.000 0.523 365 S N -0.515 115.054 115.700 -0.218 0.000 2.593 365 S HA 0.270 4.737 4.470 -0.005 0.000 0.217 365 S C 0.614 175.094 174.600 -0.201 0.000 0.966 365 S CA -0.513 57.537 58.200 -0.250 0.000 0.914 365 S CB -0.490 62.576 63.200 -0.224 0.000 0.776 365 S HN 0.632 nan 8.310 nan 0.000 0.523 366 R N 0.736 121.138 120.500 -0.164 0.000 2.608 366 R HA 0.522 4.859 4.340 -0.005 0.000 0.255 366 R C 1.151 177.369 176.300 -0.137 0.000 1.086 366 R CA -0.302 55.713 56.100 -0.141 0.000 1.125 366 R CB 0.462 30.690 30.300 -0.119 0.000 1.193 366 R HN 0.389 nan 8.270 nan 0.000 0.553 367 I N -2.082 118.406 120.570 -0.137 0.000 3.861 367 I HA 0.200 4.367 4.170 -0.005 0.000 0.329 367 I C -0.680 175.351 176.117 -0.144 0.000 1.321 367 I CA -0.400 60.811 61.300 -0.147 0.000 1.126 367 I CB -0.101 37.794 38.000 -0.176 0.000 1.018 367 I HN 0.185 nan 8.210 nan 0.000 0.407 368 D N 2.801 123.133 120.400 -0.113 0.000 2.423 368 D HA 0.058 4.696 4.640 -0.005 0.000 0.238 368 D C -0.053 176.202 176.300 -0.075 0.000 1.142 368 D CA 0.370 54.315 54.000 -0.091 0.000 0.884 368 D CB 0.587 41.345 40.800 -0.069 0.000 1.199 368 D HN 0.179 nan 8.370 nan 0.000 0.438 369 D N 0.374 120.745 120.400 -0.049 0.000 2.399 369 D HA 0.114 4.752 4.640 -0.005 0.000 0.241 369 D C 0.200 176.506 176.300 0.010 0.000 1.133 369 D CA 0.058 54.057 54.000 -0.001 0.000 0.890 369 D CB 0.656 41.493 40.800 0.062 0.000 1.201 369 D HN 0.118 nan 8.370 nan 0.000 0.432 370 I N 1.667 122.247 120.570 0.018 0.000 2.354 370 I HA 0.172 4.340 4.170 -0.005 0.000 0.292 370 I C 0.049 176.224 176.117 0.095 0.000 0.989 370 I CA -0.629 60.685 61.300 0.024 0.000 1.188 370 I CB 1.252 39.215 38.000 -0.063 0.000 1.342 370 I HN 0.229 nan 8.210 nan 0.000 0.457 371 D N 5.680 126.165 120.400 0.142 0.000 2.233 371 D HA 0.358 4.995 4.640 -0.005 0.000 0.240 371 D C -0.806 175.681 176.300 0.313 0.000 1.074 371 D CA -0.423 53.687 54.000 0.184 0.000 0.838 371 D CB 1.318 42.204 40.800 0.144 0.000 1.124 371 D HN 0.287 nan 8.370 nan 0.000 0.475 372 L N 5.207 126.583 121.223 0.255 0.000 2.315 372 L HA 0.362 4.699 4.340 -0.005 0.000 0.278 372 L C -0.715 176.191 176.870 0.060 0.000 1.088 372 L CA -0.374 54.572 54.840 0.176 0.000 0.899 372 L CB 0.091 42.174 42.059 0.041 0.000 1.277 372 L HN 0.377 nan 8.230 nan 0.000 0.431 373 N N 4.725 123.496 118.700 0.119 0.000 2.406 373 N HA 0.090 4.827 4.740 -0.005 0.000 0.251 373 N C 1.011 176.535 175.510 0.023 0.000 1.069 373 N CA -0.148 52.960 53.050 0.098 0.000 0.947 373 N CB 0.880 39.471 38.487 0.172 0.000 1.111 373 N HN 0.758 nan 8.380 nan 0.000 0.497 374 L N 2.525 123.757 121.223 0.015 0.000 2.079 374 L HA -0.175 4.162 4.340 -0.005 0.000 0.210 374 L C 2.189 179.130 176.870 0.118 0.000 1.081 374 L CA 1.122 55.984 54.840 0.037 0.000 0.752 374 L CB -0.190 41.892 42.059 0.038 0.000 0.896 374 L HN 0.564 nan 8.230 nan 0.000 0.433 375 E N 0.020 120.280 120.200 0.100 0.000 2.051 375 E HA -0.268 4.079 4.350 -0.005 0.000 0.192 375 E C 1.733 178.403 176.600 0.117 0.000 0.991 375 E CA 1.702 58.163 56.400 0.101 0.000 0.799 375 E CB -0.198 29.553 29.700 0.085 0.000 0.748 375 E HN 0.484 nan 8.360 nan 0.000 0.449 376 D N -0.168 120.320 120.400 0.147 0.000 2.178 376 D HA -0.148 4.489 4.640 -0.005 0.000 0.202 376 D C 1.784 178.241 176.300 0.262 0.000 0.974 376 D CA 0.414 54.541 54.000 0.212 0.000 0.841 376 D CB -0.163 40.812 40.800 0.291 0.000 0.953 376 D HN 0.065 nan 8.370 nan 0.000 0.478 377 F N 0.448 120.360 119.950 -0.065 0.000 2.102 377 F HA -0.170 4.354 4.527 -0.005 0.000 0.298 377 F C 1.988 177.781 175.800 -0.012 0.000 1.105 377 F CA 1.221 59.079 58.000 -0.236 0.000 1.239 377 F CB -0.618 38.078 39.000 -0.507 0.000 0.991 377 F HN -0.106 nan 8.300 nan 0.000 0.474 378 V N 0.773 120.585 119.914 -0.171 0.000 2.295 378 V HA -0.297 3.820 4.120 -0.005 0.000 0.246 378 V C 2.543 178.566 176.094 -0.120 0.000 1.049 378 V CA 2.084 64.249 62.300 -0.225 0.000 1.024 378 V CB -0.795 31.024 31.823 -0.006 0.000 0.648 378 V HN 0.380 nan 8.190 nan 0.000 0.447 379 Q N -0.378 119.417 119.800 -0.009 0.000 2.084 379 Q HA -0.140 4.197 4.340 -0.005 0.000 0.202 379 Q C 2.468 178.493 176.000 0.043 0.000 0.978 379 Q CA 1.326 57.147 55.803 0.029 0.000 0.844 379 Q CB -0.438 28.339 28.738 0.066 0.000 0.898 379 Q HN 0.481 nan 8.270 nan 0.000 0.426 380 R N 0.065 120.625 120.500 0.098 0.000 2.075 380 R HA -0.041 4.296 4.340 -0.005 0.000 0.232 380 R C 2.368 178.734 176.300 0.110 0.000 1.126 380 R CA 0.700 56.899 56.100 0.164 0.000 0.963 380 R CB -0.770 29.723 30.300 0.321 0.000 0.858 380 R HN 0.138 nan 8.270 nan 0.000 0.435 381 V N 2.181 122.088 119.914 -0.011 0.000 2.295 381 V HA -0.249 3.868 4.120 -0.005 0.000 0.246 381 V C 1.952 177.981 176.094 -0.108 0.000 1.049 381 V CA 1.812 64.047 62.300 -0.107 0.000 1.024 381 V CB -0.519 31.133 31.823 -0.285 0.000 0.648 381 V HN 0.294 nan 8.190 nan 0.000 0.447 382 N N 0.533 119.193 118.700 -0.068 0.000 2.120 382 N HA -0.110 4.627 4.740 -0.005 0.000 0.188 382 N C 1.847 177.344 175.510 -0.022 0.000 1.024 382 N CA 1.706 54.742 53.050 -0.024 0.000 0.852 382 N CB -0.516 37.968 38.487 -0.006 0.000 1.003 382 N HN 0.499 nan 8.380 nan 0.000 0.424 383 A N 1.004 123.819 122.820 -0.009 0.000 1.873 383 A HA -0.102 4.215 4.320 -0.005 0.000 0.215 383 A C 1.743 179.322 177.584 -0.008 0.000 1.186 383 A CA 1.545 53.586 52.037 0.007 0.000 0.616 383 A CB -0.261 18.759 19.000 0.033 0.000 0.823 383 A HN 0.117 nan 8.150 nan 0.000 0.442 384 D N -0.305 120.075 120.400 -0.033 0.000 2.202 384 D HA 0.043 4.680 4.640 -0.005 0.000 0.214 384 D C 1.967 178.140 176.300 -0.211 0.000 0.967 384 D CA 0.928 54.880 54.000 -0.081 0.000 0.871 384 D CB -0.284 40.499 40.800 -0.029 0.000 1.020 384 D HN 0.448 nan 8.370 nan 0.000 0.474 385 I N 0.455 120.806 120.570 -0.364 0.000 2.162 385 I HA -0.171 3.996 4.170 -0.005 0.000 0.238 385 I C 2.365 178.341 176.117 -0.236 0.000 1.076 385 I CA 0.629 61.666 61.300 -0.437 0.000 1.353 385 I CB -0.215 37.331 38.000 -0.756 0.000 1.063 385 I HN -0.135 nan 8.210 nan 0.000 0.408 386 V N 1.111 120.935 119.914 -0.150 0.000 2.307 386 V HA -0.236 3.881 4.120 -0.005 0.000 0.245 386 V C 1.655 177.747 176.094 -0.003 0.000 1.045 386 V CA 2.202 64.493 62.300 -0.016 0.000 1.024 386 V CB -0.865 30.990 31.823 0.053 0.000 0.651 386 V HN 0.423 nan 8.190 nan 0.000 0.449 387 N N -1.132 117.562 118.700 -0.011 0.000 2.373 387 N HA 0.049 4.786 4.740 -0.005 0.000 0.181 387 N C 1.580 177.105 175.510 0.025 0.000 1.082 387 N CA 0.333 53.389 53.050 0.009 0.000 0.885 387 N CB 0.244 38.736 38.487 0.009 0.000 0.977 387 N HN 0.447 nan 8.380 nan 0.000 0.462 388 K N -0.716 119.697 120.400 0.021 0.000 2.312 388 K HA 0.213 4.530 4.320 -0.005 0.000 0.206 388 K C 1.324 177.978 176.600 0.089 0.000 1.121 388 K CA 0.346 56.666 56.287 0.056 0.000 0.923 388 K CB 0.346 32.875 32.500 0.048 0.000 1.162 388 K HN -0.107 nan 8.250 nan 0.000 0.478 389 V N 1.126 121.080 119.914 0.068 0.000 2.283 389 V HA -0.136 3.981 4.120 -0.005 0.000 0.239 389 V C 2.197 178.423 176.094 0.221 0.000 1.035 389 V CA 1.156 63.549 62.300 0.154 0.000 1.018 389 V CB -0.165 31.708 31.823 0.082 0.000 0.658 389 V HN -0.003 nan 8.190 nan 0.000 0.459 390 V N 1.405 121.390 119.914 0.119 0.000 2.469 390 V HA -0.288 3.829 4.120 -0.005 0.000 0.251 390 V C 2.374 178.445 176.094 -0.039 0.000 1.064 390 V CA 2.296 64.631 62.300 0.058 0.000 1.066 390 V CB -1.082 30.771 31.823 0.049 0.000 0.667 390 V HN 0.695 nan 8.190 nan 0.000 0.461 391 N N 0.137 118.845 118.700 0.013 0.000 2.149 391 N HA -0.200 4.537 4.740 -0.005 0.000 0.188 391 N C 1.850 177.364 175.510 0.006 0.000 1.019 391 N CA 1.271 54.328 53.050 0.011 0.000 0.857 391 N CB -0.064 38.444 38.487 0.035 0.000 0.997 391 N HN 0.337 nan 8.380 nan 0.000 0.426 392 L N 1.170 122.413 121.223 0.032 0.000 2.127 392 L HA -0.079 4.258 4.340 -0.005 0.000 0.211 392 L C 2.351 179.164 176.870 -0.096 0.000 1.089 392 L CA 1.606 56.480 54.840 0.057 0.000 0.757 392 L CB -0.847 41.329 42.059 0.196 0.000 0.899 392 L HN 0.210 nan 8.230 nan 0.000 0.434 393 A N -1.636 120.930 122.820 -0.423 0.000 1.871 393 A HA -0.082 4.236 4.320 -0.005 0.000 0.211 393 A C 2.394 179.869 177.584 -0.181 0.000 1.207 393 A CA 1.193 52.868 52.037 -0.602 0.000 0.620 393 A CB -0.842 17.232 19.000 -1.544 0.000 0.860 393 A HN 0.483 nan 8.150 nan 0.000 0.450 394 S N 1.320 116.971 115.700 -0.082 0.000 2.383 394 S HA -0.265 4.203 4.470 -0.005 0.000 0.229 394 S C 1.953 176.539 174.600 -0.023 0.000 1.030 394 S CA 1.452 59.688 58.200 0.060 0.000 1.002 394 S CB -0.640 62.586 63.200 0.043 0.000 0.829 394 S HN 0.749 nan 8.310 nan 0.000 0.467 395 R N 1.240 121.742 120.500 0.004 0.000 2.236 395 R HA 0.174 4.512 4.340 -0.005 0.000 0.208 395 R C 1.141 177.507 176.300 0.110 0.000 1.036 395 R CA 1.137 57.262 56.100 0.042 0.000 1.001 395 R CB -0.406 29.954 30.300 0.100 0.000 0.896 395 R HN 0.372 nan 8.270 nan 0.000 0.464 396 N N 0.606 119.379 118.700 0.122 0.000 2.397 396 N HA 0.114 4.851 4.740 -0.005 0.000 0.190 396 N C 1.481 177.122 175.510 0.218 0.000 1.099 396 N CA 0.789 53.976 53.050 0.228 0.000 0.876 396 N CB 0.503 39.122 38.487 0.221 0.000 1.143 396 N HN 0.247 nan 8.380 nan 0.000 0.468 397 A N 1.131 124.045 122.820 0.157 0.000 1.933 397 A HA 0.017 4.335 4.320 -0.005 0.000 0.218 397 A C 2.260 179.883 177.584 0.065 0.000 1.175 397 A CA 1.947 54.109 52.037 0.208 0.000 0.628 397 A CB -1.120 18.030 19.000 0.250 0.000 0.814 397 A HN 0.301 nan 8.150 nan 0.000 0.444 398 G N -0.841 107.886 108.800 -0.123 0.000 2.459 398 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.217 398 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.217 398 G C 1.439 176.286 174.900 -0.089 0.000 1.183 398 G CA 1.152 46.118 45.100 -0.222 0.000 0.776 398 G HN 0.509 nan 8.290 nan 0.000 0.552 399 F N 0.442 120.451 119.950 0.100 0.000 2.134 399 F HA -0.031 4.493 4.527 -0.005 0.000 0.299 399 F C 2.668 178.630 175.800 0.270 0.000 1.097 399 F CA 0.204 58.299 58.000 0.159 0.000 1.264 399 F CB -0.061 39.064 39.000 0.207 0.000 1.001 399 F HN 0.028 nan 8.300 nan 0.000 0.479 400 I N 0.327 121.179 120.570 0.470 0.000 2.202 400 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 400 I C 1.973 178.288 176.117 0.330 0.000 1.091 400 I CA 1.404 62.978 61.300 0.457 0.000 1.368 400 I CB -1.247 36.944 38.000 0.317 0.000 1.058 400 I HN 0.222 nan 8.210 nan 0.000 0.410 401 N N 1.024 119.853 118.700 0.216 0.000 2.216 401 N HA -0.132 4.605 4.740 -0.005 0.000 0.183 401 N C 1.782 177.338 175.510 0.077 0.000 1.017 401 N CA 1.075 54.206 53.050 0.134 0.000 0.861 401 N CB -0.039 38.499 38.487 0.086 0.000 0.986 401 N HN 0.453 nan 8.380 nan 0.000 0.428 402 K N 0.314 120.748 120.400 0.057 0.000 2.166 402 K HA 0.157 4.474 4.320 -0.005 0.000 0.201 402 K C 1.777 178.342 176.600 -0.059 0.000 1.052 402 K CA 0.423 56.712 56.287 0.002 0.000 0.969 402 K CB 0.343 32.838 32.500 -0.007 0.000 0.761 402 K HN 0.027 nan 8.250 nan 0.000 0.459 403 R N -0.384 120.047 120.500 -0.115 0.000 2.206 403 R HA 0.105 4.442 4.340 -0.005 0.000 0.198 403 R C 0.676 176.460 176.300 -0.859 0.000 0.986 403 R CA 0.691 56.475 56.100 -0.527 0.000 1.029 403 R CB 0.365 30.211 30.300 -0.758 0.000 0.966 403 R HN 0.146 nan 8.270 nan 0.000 0.487 404 F N 0.847 120.838 119.950 0.068 0.000 2.814 404 F HA 0.281 4.805 4.527 -0.005 0.000 0.326 404 F C -0.215 175.611 175.800 0.042 0.000 1.159 404 F CA -0.862 57.168 58.000 0.050 0.000 1.234 404 F CB 0.319 39.351 39.000 0.053 0.000 1.016 404 F HN -0.146 nan 8.300 nan 0.000 0.510 405 D N 0.771 121.241 120.400 0.117 0.000 2.811 405 D HA -0.221 4.416 4.640 -0.005 0.000 0.231 405 D C 1.597 177.961 176.300 0.106 0.000 1.157 405 D CA 1.358 55.410 54.000 0.087 0.000 0.716 405 D CB -1.167 39.670 40.800 0.062 0.000 1.077 405 D HN 0.748 nan 8.370 nan 0.000 0.428 406 G N -1.580 107.310 108.800 0.150 0.000 2.155 406 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.257 406 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.257 406 G C 0.368 175.337 174.900 0.115 0.000 0.983 406 G CA 0.366 45.551 45.100 0.142 0.000 0.676 406 G HN 0.559 nan 8.290 nan 0.000 0.528 407 V N 1.813 121.805 119.914 0.131 0.000 2.383 407 V HA 0.542 4.659 4.120 -0.005 0.000 0.275 407 V C 1.080 177.211 176.094 0.061 0.000 1.036 407 V CA -0.720 61.629 62.300 0.081 0.000 0.889 407 V CB 1.495 33.362 31.823 0.073 0.000 0.985 407 V HN 0.328 nan 8.190 nan 0.000 0.459 408 L N 3.754 125.001 121.223 0.040 0.000 2.453 408 L HA 0.533 4.870 4.340 -0.005 0.000 0.261 408 L C 1.086 177.925 176.870 -0.052 0.000 1.179 408 L CA -0.204 54.634 54.840 -0.003 0.000 0.813 408 L CB 0.620 42.691 42.059 0.020 0.000 1.110 408 L HN 0.773 nan 8.230 nan 0.000 0.466 409 A N 1.086 123.843 122.820 -0.105 0.000 2.507 409 A HA 0.101 4.418 4.320 -0.005 0.000 0.235 409 A C 1.187 178.721 177.584 -0.083 0.000 1.070 409 A CA 0.368 52.334 52.037 -0.118 0.000 0.768 409 A CB 0.151 19.067 19.000 -0.140 0.000 1.011 409 A HN 0.895 nan 8.150 nan 0.000 0.502 410 S N -0.107 115.550 115.700 -0.072 0.000 2.522 410 S HA 0.145 4.612 4.470 -0.005 0.000 0.227 410 S C 0.256 174.813 174.600 -0.072 0.000 0.986 410 S CA 0.923 59.089 58.200 -0.058 0.000 0.929 410 S CB -0.155 63.020 63.200 -0.042 0.000 0.769 410 S HN 0.712 nan 8.310 nan 0.000 0.529 411 E N -0.143 120.005 120.200 -0.087 0.000 2.408 411 E HA 0.584 4.931 4.350 -0.005 0.000 0.275 411 E C -1.308 175.218 176.600 -0.124 0.000 0.935 411 E CA -0.648 55.693 56.400 -0.098 0.000 0.775 411 E CB 1.422 31.078 29.700 -0.074 0.000 1.277 411 E HN 0.121 nan 8.360 nan 0.000 0.455 412 L N 1.817 122.949 121.223 -0.152 0.000 2.410 412 L HA 0.265 4.602 4.340 -0.005 0.000 0.273 412 L C 1.168 177.971 176.870 -0.111 0.000 1.152 412 L CA -0.050 54.681 54.840 -0.181 0.000 0.855 412 L CB 0.810 42.723 42.059 -0.243 0.000 1.129 412 L HN 0.819 nan 8.230 nan 0.000 0.463 413 A N 2.200 124.966 122.820 -0.091 0.000 1.929 413 A HA -0.106 4.211 4.320 -0.005 0.000 0.216 413 A C 0.869 178.446 177.584 -0.012 0.000 1.176 413 A CA 1.213 53.234 52.037 -0.028 0.000 0.628 413 A CB -0.085 18.939 19.000 0.041 0.000 0.816 413 A HN 0.751 nan 8.150 nan 0.000 0.444 414 D N -2.011 118.352 120.400 -0.062 0.000 2.400 414 D HA 0.346 4.983 4.640 -0.005 0.000 0.272 414 D C -2.270 174.007 176.300 -0.039 0.000 1.220 414 D CA -1.810 52.167 54.000 -0.039 0.000 0.897 414 D CB 1.076 41.840 40.800 -0.060 0.000 1.134 414 D HN -0.042 nan 8.370 nan 0.000 0.507 415 P HA -0.158 nan 4.420 nan 0.000 0.216 415 P C 1.403 178.744 177.300 0.069 0.000 1.150 415 P CA 1.211 64.324 63.100 0.021 0.000 0.843 415 P CB 0.475 32.178 31.700 0.004 0.000 0.787 416 Q N -1.167 118.663 119.800 0.049 0.000 2.050 416 Q HA -0.171 4.167 4.340 -0.005 0.000 0.202 416 Q C 2.103 178.149 176.000 0.076 0.000 0.980 416 Q CA 1.120 56.957 55.803 0.058 0.000 0.840 416 Q CB -0.856 27.911 28.738 0.048 0.000 0.898 416 Q HN 0.162 nan 8.270 nan 0.000 0.424 417 L N -0.212 121.050 121.223 0.065 0.000 2.046 417 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 417 L C 2.123 179.067 176.870 0.123 0.000 1.077 417 L CA 1.780 56.671 54.840 0.086 0.000 0.747 417 L CB -0.763 41.285 42.059 -0.018 0.000 0.896 417 L HN 0.201 nan 8.230 nan 0.000 0.432 418 Y N 0.464 120.718 120.300 -0.077 0.000 2.181 418 Y HA -0.287 4.260 4.550 -0.005 0.000 0.288 418 Y C 2.706 178.635 175.900 0.048 0.000 1.146 418 Y CA 2.338 60.383 58.100 -0.092 0.000 1.164 418 Y CB -0.165 38.211 38.460 -0.140 0.000 0.982 418 Y HN 0.263 nan 8.280 nan 0.000 0.515 419 K N -0.966 119.490 120.400 0.093 0.000 2.147 419 K HA -0.148 4.169 4.320 -0.005 0.000 0.205 419 K C 1.887 178.499 176.600 0.021 0.000 1.049 419 K CA 1.748 58.058 56.287 0.038 0.000 0.936 419 K CB -0.192 32.346 32.500 0.064 0.000 0.722 419 K HN 0.262 nan 8.250 nan 0.000 0.446 420 T N 0.586 115.185 114.554 0.074 0.000 2.788 420 T HA -0.118 4.229 4.350 -0.005 0.000 0.268 420 T C 1.343 176.053 174.700 0.015 0.000 1.044 420 T CA 1.327 63.459 62.100 0.053 0.000 1.139 420 T CB -0.249 68.674 68.868 0.091 0.000 0.867 420 T HN 0.137 nan 8.240 nan 0.000 0.454 421 F N 1.840 121.695 119.950 -0.158 0.000 2.128 421 F HA -0.071 4.453 4.527 -0.005 0.000 0.295 421 F C 2.966 178.678 175.800 -0.147 0.000 1.100 421 F CA 1.432 59.335 58.000 -0.163 0.000 1.260 421 F CB -1.231 37.597 39.000 -0.287 0.000 1.009 421 F HN 0.209 nan 8.300 nan 0.000 0.476 422 T N -3.017 111.477 114.554 -0.099 0.000 2.867 422 T HA -0.151 4.196 4.350 -0.005 0.000 0.268 422 T C 1.507 176.195 174.700 -0.019 0.000 1.057 422 T CA 1.447 63.488 62.100 -0.099 0.000 1.136 422 T CB -0.502 68.260 68.868 -0.176 0.000 0.874 422 T HN 0.043 nan 8.240 nan 0.000 0.466 423 D N 1.991 122.376 120.400 -0.026 0.000 2.263 423 D HA 0.105 4.742 4.640 -0.005 0.000 0.208 423 D C 2.153 178.427 176.300 -0.044 0.000 0.971 423 D CA 1.075 55.062 54.000 -0.022 0.000 0.867 423 D CB -0.453 40.333 40.800 -0.023 0.000 0.929 423 D HN 0.617 nan 8.370 nan 0.000 0.492 424 A N 0.242 123.013 122.820 -0.082 0.000 2.208 424 A HA 0.244 4.561 4.320 -0.005 0.000 0.209 424 A C 2.189 179.640 177.584 -0.221 0.000 1.161 424 A CA 1.076 53.010 52.037 -0.171 0.000 0.782 424 A CB -0.243 18.599 19.000 -0.263 0.000 0.816 424 A HN 0.171 nan 8.150 nan 0.000 0.477 425 A N 0.363 123.126 122.820 -0.096 0.000 1.917 425 A HA -0.249 4.068 4.320 -0.005 0.000 0.219 425 A C 1.971 179.668 177.584 0.188 0.000 1.182 425 A CA 1.901 53.939 52.037 0.002 0.000 0.633 425 A CB -0.528 18.541 19.000 0.115 0.000 0.819 425 A HN 0.661 nan 8.150 nan 0.000 0.448 426 E N -0.616 119.658 120.200 0.123 0.000 2.038 426 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 426 E C 1.955 178.577 176.600 0.037 0.000 1.000 426 E CA 1.594 58.065 56.400 0.119 0.000 0.803 426 E CB -0.230 29.509 29.700 0.066 0.000 0.750 426 E HN 0.342 nan 8.360 nan 0.000 0.448 427 V N 0.700 120.585 119.914 -0.049 0.000 2.358 427 V HA -0.201 3.916 4.120 -0.005 0.000 0.246 427 V C 2.116 178.097 176.094 -0.188 0.000 1.047 427 V CA 1.598 63.832 62.300 -0.111 0.000 1.035 427 V CB -0.253 31.488 31.823 -0.136 0.000 0.658 427 V HN 0.326 nan 8.190 nan 0.000 0.452 428 I N 0.614 121.032 120.570 -0.253 0.000 2.252 428 I HA -0.090 4.077 4.170 -0.005 0.000 0.245 428 I C 2.616 178.523 176.117 -0.350 0.000 1.102 428 I CA 1.523 62.571 61.300 -0.421 0.000 1.385 428 I CB -1.030 36.609 38.000 -0.602 0.000 1.064 428 I HN 0.435 nan 8.210 nan 0.000 0.414 429 G N 0.395 109.216 108.800 0.036 0.000 2.422 429 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.218 429 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.218 429 G C 1.528 176.337 174.900 -0.151 0.000 1.146 429 G CA 0.891 45.994 45.100 0.006 0.000 0.769 429 G HN 0.322 nan 8.290 nan 0.000 0.547 430 E N 1.166 121.323 120.200 -0.073 0.000 2.150 430 E HA 0.079 4.426 4.350 -0.005 0.000 0.193 430 E C 2.572 179.106 176.600 -0.109 0.000 0.985 430 E CA 1.309 57.675 56.400 -0.057 0.000 0.814 430 E CB -0.523 29.154 29.700 -0.037 0.000 0.752 430 E HN 0.285 nan 8.360 nan 0.000 0.466 431 A N -0.150 122.537 122.820 -0.221 0.000 1.873 431 A HA -0.111 4.206 4.320 -0.005 0.000 0.215 431 A C 2.212 179.724 177.584 -0.120 0.000 1.186 431 A CA 1.320 53.211 52.037 -0.244 0.000 0.616 431 A CB -1.220 17.517 19.000 -0.439 0.000 0.823 431 A HN 0.516 nan 8.150 nan 0.000 0.442 432 W N -0.412 120.720 121.300 -0.280 0.000 2.355 432 W HA -0.125 4.532 4.660 -0.005 0.000 0.309 432 W C 2.352 178.796 176.519 -0.125 0.000 1.206 432 W CA 0.956 58.080 57.345 -0.369 0.000 1.284 432 W CB -0.086 28.670 29.460 -1.173 0.000 1.145 432 W HN 0.477 nan 8.180 nan 0.000 0.502 433 E N 0.967 121.152 120.200 -0.025 0.000 2.058 433 E HA -0.232 4.115 4.350 -0.005 0.000 0.194 433 E C 2.072 178.868 176.600 0.328 0.000 0.997 433 E CA 2.354 58.886 56.400 0.220 0.000 0.801 433 E CB -0.475 29.325 29.700 0.167 0.000 0.746 433 E HN 0.081 nan 8.360 nan 0.000 0.450 434 S N -0.755 115.020 115.700 0.124 0.000 2.603 434 S HA 0.087 4.555 4.470 -0.005 0.000 0.220 434 S C 0.683 175.221 174.600 -0.104 0.000 0.967 434 S CA 0.430 58.627 58.200 -0.005 0.000 0.920 434 S CB -0.204 62.971 63.200 -0.041 0.000 0.773 434 S HN 0.385 nan 8.310 nan 0.000 0.529 435 R N 0.144 120.665 120.500 0.036 0.000 3.936 435 R HA -0.090 4.247 4.340 -0.005 0.000 0.366 435 R C -1.066 175.097 176.300 -0.228 0.000 1.158 435 R CA 1.136 57.105 56.100 -0.218 0.000 0.969 435 R CB -1.820 28.110 30.300 -0.616 0.000 1.504 435 R HN 0.403 nan 8.270 nan 0.000 0.538 436 E N 0.729 120.928 120.200 -0.002 0.000 2.110 436 E HA 0.054 4.401 4.350 -0.005 0.000 0.300 436 E C 0.642 177.318 176.600 0.127 0.000 1.278 436 E CA 0.023 56.406 56.400 -0.027 0.000 1.365 436 E CB -0.349 29.303 29.700 -0.080 0.000 1.283 436 E HN 0.374 nan 8.360 nan 0.000 0.490 437 F N 0.120 120.058 119.950 -0.019 0.000 2.126 437 F HA -0.170 4.354 4.527 -0.005 0.000 0.299 437 F C 2.369 178.114 175.800 -0.092 0.000 1.096 437 F CA 0.583 58.621 58.000 0.064 0.000 1.255 437 F CB 0.017 39.151 39.000 0.223 0.000 0.997 437 F HN 0.407 nan 8.300 nan 0.000 0.479 438 G N 0.219 109.078 108.800 0.098 0.000 2.422 438 G HA2 -0.298 3.660 3.960 -0.005 0.000 0.218 438 G HA3 -0.298 3.660 3.960 -0.005 0.000 0.218 438 G C 1.548 176.393 174.900 -0.093 0.000 1.146 438 G CA 0.851 45.937 45.100 -0.023 0.000 0.769 438 G HN 0.261 nan 8.290 nan 0.000 0.547 439 K N 0.521 120.850 120.400 -0.119 0.000 2.057 439 K HA 0.117 4.434 4.320 -0.005 0.000 0.206 439 K C 2.795 179.233 176.600 -0.270 0.000 1.050 439 K CA 1.130 57.317 56.287 -0.168 0.000 0.935 439 K CB -0.297 32.107 32.500 -0.159 0.000 0.715 439 K HN 0.189 nan 8.250 nan 0.000 0.439 440 A N 0.800 123.366 122.820 -0.423 0.000 1.883 440 A HA -0.129 4.188 4.320 -0.005 0.000 0.217 440 A C 2.239 179.528 177.584 -0.491 0.000 1.186 440 A CA 1.807 53.392 52.037 -0.754 0.000 0.624 440 A CB -0.774 17.178 19.000 -1.747 0.000 0.822 440 A HN 0.173 nan 8.150 nan 0.000 0.444 441 V N -0.058 119.679 119.914 -0.294 0.000 2.343 441 V HA -0.270 3.847 4.120 -0.005 0.000 0.247 441 V C 2.644 178.702 176.094 -0.060 0.000 1.051 441 V CA 2.227 64.484 62.300 -0.072 0.000 1.036 441 V CB -0.846 30.962 31.823 -0.024 0.000 0.654 441 V HN 0.506 nan 8.190 nan 0.000 0.451 442 R N -0.194 120.246 120.500 -0.099 0.000 2.073 442 R HA -0.229 4.108 4.340 -0.005 0.000 0.234 442 R C 2.400 178.641 176.300 -0.099 0.000 1.134 442 R CA 1.893 57.946 56.100 -0.078 0.000 0.952 442 R CB -0.301 29.948 30.300 -0.086 0.000 0.850 442 R HN 0.544 nan 8.270 nan 0.000 0.433 443 E N 1.004 121.109 120.200 -0.159 0.000 2.077 443 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 443 E C 1.774 178.269 176.600 -0.176 0.000 0.989 443 E CA 1.263 57.549 56.400 -0.191 0.000 0.800 443 E CB -0.136 29.404 29.700 -0.265 0.000 0.746 443 E HN 0.286 nan 8.360 nan 0.000 0.452 444 I N -0.137 120.348 120.570 -0.143 0.000 2.252 444 I HA -0.243 3.924 4.170 -0.005 0.000 0.245 444 I C 2.137 178.258 176.117 0.006 0.000 1.102 444 I CA 0.831 62.105 61.300 -0.042 0.000 1.385 444 I CB -0.263 37.773 38.000 0.061 0.000 1.064 444 I HN 0.235 nan 8.210 nan 0.000 0.414 445 M N 0.253 119.865 119.600 0.020 0.000 2.296 445 M HA -0.076 4.401 4.480 -0.005 0.000 0.265 445 M C 2.523 178.830 176.300 0.012 0.000 1.064 445 M CA 1.420 56.747 55.300 0.045 0.000 1.109 445 M CB -1.284 31.358 32.600 0.069 0.000 1.396 445 M HN 0.277 nan 8.290 nan 0.000 0.430 446 A N 0.253 123.052 122.820 -0.036 0.000 1.930 446 A HA -0.088 4.229 4.320 -0.005 0.000 0.217 446 A C 2.287 179.823 177.584 -0.080 0.000 1.175 446 A CA 1.085 53.091 52.037 -0.051 0.000 0.627 446 A CB -0.759 18.192 19.000 -0.082 0.000 0.815 446 A HN 0.452 nan 8.150 nan 0.000 0.443 447 L N -0.832 120.296 121.223 -0.159 0.000 2.056 447 L HA -0.178 4.159 4.340 -0.005 0.000 0.207 447 L C 3.085 179.954 176.870 -0.003 0.000 1.078 447 L CA 1.003 55.640 54.840 -0.337 0.000 0.749 447 L CB -0.541 41.158 42.059 -0.600 0.000 0.901 447 L HN 0.439 nan 8.230 nan 0.000 0.433 448 A N -0.201 122.674 122.820 0.093 0.000 1.933 448 A HA -0.228 4.090 4.320 -0.005 0.000 0.218 448 A C 1.893 179.581 177.584 0.172 0.000 1.175 448 A CA 1.906 54.057 52.037 0.189 0.000 0.628 448 A CB -0.445 18.639 19.000 0.140 0.000 0.814 448 A HN 0.360 nan 8.150 nan 0.000 0.444 449 D N -0.248 120.219 120.400 0.112 0.000 2.144 449 D HA -0.112 4.525 4.640 -0.005 0.000 0.200 449 D C 1.906 178.292 176.300 0.143 0.000 0.978 449 D CA 0.823 54.886 54.000 0.106 0.000 0.833 449 D CB -0.349 40.490 40.800 0.065 0.000 0.961 449 D HN 0.441 nan 8.370 nan 0.000 0.470 450 L N 0.566 121.881 121.223 0.154 0.000 2.046 450 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 450 L C 2.248 179.312 176.870 0.323 0.000 1.077 450 L CA 1.289 56.255 54.840 0.210 0.000 0.747 450 L CB -0.151 42.012 42.059 0.172 0.000 0.896 450 L HN -0.041 nan 8.230 nan 0.000 0.432 451 A N -0.168 122.896 122.820 0.407 0.000 1.898 451 A HA -0.213 4.104 4.320 -0.005 0.000 0.216 451 A C 1.941 179.702 177.584 0.296 0.000 1.181 451 A CA 1.771 54.015 52.037 0.346 0.000 0.620 451 A CB -0.606 18.593 19.000 0.331 0.000 0.819 451 A HN 0.544 nan 8.150 nan 0.000 0.442 452 N N -0.705 118.140 118.700 0.241 0.000 2.331 452 N HA -0.123 4.615 4.740 -0.005 0.000 0.180 452 N C 1.891 177.516 175.510 0.192 0.000 1.019 452 N CA 1.119 54.290 53.050 0.202 0.000 0.881 452 N CB -0.291 38.289 38.487 0.155 0.000 0.972 452 N HN 0.612 nan 8.380 nan 0.000 0.435 453 R N 0.221 120.835 120.500 0.190 0.000 2.075 453 R HA -0.165 4.172 4.340 -0.005 0.000 0.232 453 R C 2.248 178.642 176.300 0.158 0.000 1.126 453 R CA 1.042 57.236 56.100 0.157 0.000 0.963 453 R CB -0.429 29.958 30.300 0.145 0.000 0.858 453 R HN 0.212 nan 8.270 nan 0.000 0.435 454 Y N 0.858 121.220 120.300 0.104 0.000 2.128 454 Y HA -0.243 4.304 4.550 -0.005 0.000 0.284 454 Y C 1.915 177.856 175.900 0.069 0.000 1.154 454 Y CA 1.939 60.085 58.100 0.077 0.000 1.149 454 Y CB -0.408 38.095 38.460 0.072 0.000 0.976 454 Y HN -0.122 nan 8.280 nan 0.000 0.505 455 V N 0.754 120.708 119.914 0.067 0.000 2.407 455 V HA -0.290 3.827 4.120 -0.005 0.000 0.248 455 V C 2.013 178.111 176.094 0.006 0.000 1.055 455 V CA 2.173 64.479 62.300 0.009 0.000 1.049 455 V CB -0.702 31.248 31.823 0.212 0.000 0.662 455 V HN 0.412 nan 8.190 nan 0.000 0.455 456 D N -0.061 120.406 120.400 0.112 0.000 2.117 456 D HA -0.145 4.493 4.640 -0.005 0.000 0.198 456 D C 2.234 178.537 176.300 0.004 0.000 0.982 456 D CA 1.182 55.303 54.000 0.202 0.000 0.828 456 D CB -0.160 40.766 40.800 0.210 0.000 0.967 456 D HN 0.558 nan 8.370 nan 0.000 0.464 457 E N 0.204 120.355 120.200 -0.082 0.000 2.110 457 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 457 E C 2.026 178.474 176.600 -0.254 0.000 0.988 457 E CA 0.728 57.045 56.400 -0.137 0.000 0.804 457 E CB 0.093 29.720 29.700 -0.123 0.000 0.745 457 E HN 0.215 nan 8.360 nan 0.000 0.458 458 Q N -0.513 119.054 119.800 -0.388 0.000 2.331 458 Q HA 0.088 4.425 4.340 -0.005 0.000 0.203 458 Q C 0.657 176.377 176.000 -0.467 0.000 0.944 458 Q CA 0.727 56.280 55.803 -0.417 0.000 0.892 458 Q CB 0.250 28.674 28.738 -0.523 0.000 0.983 458 Q HN 0.254 nan 8.270 nan 0.000 0.482 459 A N 2.353 124.798 122.820 -0.626 0.000 2.203 459 A HA -0.144 4.173 4.320 -0.005 0.000 0.279 459 A C -1.251 175.691 177.584 -1.071 0.000 1.396 459 A CA 0.565 51.783 52.037 -1.365 0.000 0.747 459 A CB -1.154 17.093 19.000 -1.256 0.000 1.151 459 A HN 0.247 nan 8.150 nan 0.000 0.345 460 P HA -0.182 nan 4.420 nan 0.000 0.221 460 P C 1.290 178.452 177.300 -0.230 0.000 1.145 460 P CA 1.857 64.779 63.100 -0.295 0.000 0.795 460 P CB -0.379 31.300 31.700 -0.034 0.000 0.775 461 W N -0.465 120.854 121.300 0.031 0.000 2.519 461 W HA 0.062 4.719 4.660 -0.005 0.000 0.266 461 W C 1.444 177.973 176.519 0.016 0.000 1.253 461 W CA 0.219 57.621 57.345 0.095 0.000 1.274 461 W CB -1.598 27.939 29.460 0.127 0.000 1.114 461 W HN -0.301 nan 8.180 nan 0.000 0.596 462 V N 0.900 120.511 119.914 -0.504 0.000 2.426 462 V HA -0.186 3.931 4.120 -0.005 0.000 0.242 462 V C 2.320 178.281 176.094 -0.222 0.000 1.036 462 V CA 1.501 63.614 62.300 -0.312 0.000 1.044 462 V CB -0.705 30.856 31.823 -0.436 0.000 0.688 462 V HN 0.098 nan 8.190 nan 0.000 0.462 463 V N 0.858 120.595 119.914 -0.294 0.000 2.469 463 V HA -0.252 3.865 4.120 -0.005 0.000 0.251 463 V C 2.709 178.686 176.094 -0.195 0.000 1.064 463 V CA 1.913 64.079 62.300 -0.224 0.000 1.066 463 V CB -1.144 30.533 31.823 -0.243 0.000 0.667 463 V HN 0.546 nan 8.190 nan 0.000 0.461 464 A N 1.068 123.736 122.820 -0.252 0.000 1.972 464 A HA -0.209 4.108 4.320 -0.005 0.000 0.219 464 A C 2.099 179.634 177.584 -0.082 0.000 1.169 464 A CA 1.852 53.740 52.037 -0.249 0.000 0.635 464 A CB -0.345 18.428 19.000 -0.378 0.000 0.810 464 A HN 0.755 nan 8.150 nan 0.000 0.446 465 K N -0.359 120.015 120.400 -0.044 0.000 2.410 465 K HA 0.189 4.506 4.320 -0.005 0.000 0.200 465 K C -0.289 176.298 176.600 -0.022 0.000 1.023 465 K CA -0.160 56.123 56.287 -0.006 0.000 1.149 465 K CB 0.196 32.714 32.500 0.030 0.000 0.859 465 K HN 0.490 nan 8.250 nan 0.000 0.514 466 Q N 1.732 121.505 119.800 -0.045 0.000 2.333 466 Q HA 0.221 4.558 4.340 -0.005 0.000 0.265 466 Q C -0.658 175.321 176.000 -0.035 0.000 0.989 466 Q CA -0.377 55.401 55.803 -0.041 0.000 0.842 466 Q CB 1.571 30.275 28.738 -0.057 0.000 1.262 466 Q HN 0.361 nan 8.270 nan 0.000 0.451 467 E N 0.865 121.051 120.200 -0.024 0.000 2.502 467 E HA 0.229 4.576 4.350 -0.005 0.000 0.261 467 E C 1.104 177.693 176.600 -0.018 0.000 0.974 467 E CA 0.538 56.927 56.400 -0.018 0.000 0.936 467 E CB -0.278 29.413 29.700 -0.014 0.000 0.926 467 E HN 0.929 nan 8.360 nan 0.000 0.459 468 G N 1.843 110.636 108.800 -0.012 0.000 2.168 468 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.263 468 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.263 468 G C 0.954 175.851 174.900 -0.004 0.000 0.977 468 G CA 0.540 45.637 45.100 -0.006 0.000 0.659 468 G HN 0.589 nan 8.290 nan 0.000 0.533 469 R N 0.249 120.742 120.500 -0.010 0.000 2.586 469 R HA 0.236 4.574 4.340 -0.005 0.000 0.306 469 R C 1.114 177.425 176.300 0.017 0.000 1.079 469 R CA 0.509 56.600 56.100 -0.015 0.000 1.083 469 R CB -0.040 30.232 30.300 -0.048 0.000 1.306 469 R HN 0.449 nan 8.270 nan 0.000 0.567 470 D N 1.467 121.907 120.400 0.067 0.000 2.104 470 D HA -0.168 4.469 4.640 -0.005 0.000 0.194 470 D C 1.905 178.338 176.300 0.221 0.000 0.994 470 D CA 1.796 55.919 54.000 0.206 0.000 0.830 470 D CB 0.073 40.996 40.800 0.205 0.000 0.959 470 D HN 0.202 nan 8.370 nan 0.000 0.452 471 A N 0.825 123.702 122.820 0.096 0.000 1.908 471 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 471 A C 1.718 179.258 177.584 -0.074 0.000 1.181 471 A CA 1.870 53.904 52.037 -0.006 0.000 0.627 471 A CB -0.529 18.469 19.000 -0.004 0.000 0.818 471 A HN 0.056 nan 8.150 nan 0.000 0.445 472 D N -0.592 119.781 120.400 -0.047 0.000 2.117 472 D HA -0.115 4.522 4.640 -0.005 0.000 0.197 472 D C 1.840 178.082 176.300 -0.097 0.000 0.987 472 D CA 1.221 55.179 54.000 -0.070 0.000 0.829 472 D CB -0.427 40.333 40.800 -0.066 0.000 0.961 472 D HN 0.338 nan 8.370 nan 0.000 0.460 473 L N 0.877 122.053 121.223 -0.079 0.000 2.012 473 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 473 L C 2.214 178.986 176.870 -0.163 0.000 1.073 473 L CA 1.829 56.608 54.840 -0.102 0.000 0.748 473 L CB -0.732 41.312 42.059 -0.027 0.000 0.891 473 L HN 0.021 nan 8.230 nan 0.000 0.431 474 Q N -0.899 118.654 119.800 -0.413 0.000 2.124 474 Q HA -0.217 4.120 4.340 -0.005 0.000 0.202 474 Q C 2.090 177.883 176.000 -0.345 0.000 0.977 474 Q CA 1.785 57.121 55.803 -0.778 0.000 0.850 474 Q CB -0.192 27.658 28.738 -1.480 0.000 0.901 474 Q HN 0.660 nan 8.270 nan 0.000 0.429 475 A N 0.813 123.496 122.820 -0.229 0.000 1.877 475 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 475 A C 1.995 179.555 177.584 -0.041 0.000 1.186 475 A CA 1.360 53.324 52.037 -0.121 0.000 0.620 475 A CB -0.663 18.286 19.000 -0.085 0.000 0.822 475 A HN 0.474 nan 8.150 nan 0.000 0.443 476 I N -0.475 120.083 120.570 -0.020 0.000 2.142 476 I HA -0.344 3.823 4.170 -0.005 0.000 0.240 476 I C 2.499 178.687 176.117 0.118 0.000 1.078 476 I CA 1.428 62.770 61.300 0.070 0.000 1.343 476 I CB -0.471 37.512 38.000 -0.028 0.000 1.046 476 I HN 0.384 nan 8.210 nan 0.000 0.405 477 C N -0.056 119.286 119.300 0.070 0.000 2.435 477 C HA -0.101 4.356 4.460 -0.005 0.000 0.279 477 C C 3.132 178.187 174.990 0.109 0.000 1.321 477 C CA 0.947 60.048 59.018 0.139 0.000 1.752 477 C CB -0.988 26.871 27.740 0.199 0.000 1.959 477 C HN 0.485 nan 8.230 nan 0.000 0.500 478 S N 0.569 116.286 115.700 0.029 0.000 2.387 478 S HA -0.155 4.312 4.470 -0.005 0.000 0.226 478 S C 1.786 176.379 174.600 -0.012 0.000 1.026 478 S CA 1.463 59.663 58.200 0.001 0.000 0.972 478 S CB -0.357 62.802 63.200 -0.068 0.000 0.814 478 S HN 0.572 nan 8.310 nan 0.000 0.477 479 M N 2.329 121.922 119.600 -0.011 0.000 2.086 479 M HA 0.011 4.488 4.480 -0.005 0.000 0.261 479 M C 1.987 178.252 176.300 -0.058 0.000 1.067 479 M CA 1.753 57.004 55.300 -0.082 0.000 1.116 479 M CB -1.227 31.317 32.600 -0.092 0.000 1.348 479 M HN 0.278 nan 8.290 nan 0.000 0.407 480 G N -0.159 108.691 108.800 0.084 0.000 2.422 480 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.218 480 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.218 480 G C 1.574 176.548 174.900 0.124 0.000 1.146 480 G CA 1.161 46.334 45.100 0.122 0.000 0.769 480 G HN 0.544 nan 8.290 nan 0.000 0.547 481 I N 0.706 121.358 120.570 0.137 0.000 2.315 481 I HA -0.139 4.028 4.170 -0.005 0.000 0.248 481 I C 2.477 178.705 176.117 0.185 0.000 1.117 481 I CA 0.622 62.046 61.300 0.206 0.000 1.404 481 I CB -0.153 37.970 38.000 0.205 0.000 1.071 481 I HN 0.095 nan 8.210 nan 0.000 0.419 482 N N 0.735 119.467 118.700 0.052 0.000 2.270 482 N HA -0.066 4.671 4.740 -0.005 0.000 0.181 482 N C 1.960 177.504 175.510 0.056 0.000 1.016 482 N CA 1.108 54.167 53.050 0.015 0.000 0.870 482 N CB -0.033 38.381 38.487 -0.122 0.000 0.979 482 N HN 0.340 nan 8.380 nan 0.000 0.431 483 L N -0.367 120.830 121.223 -0.044 0.000 2.141 483 L HA -0.118 4.219 4.340 -0.005 0.000 0.209 483 L C 2.202 179.068 176.870 -0.008 0.000 1.094 483 L CA 0.710 55.399 54.840 -0.252 0.000 0.763 483 L CB -0.418 41.354 42.059 -0.478 0.000 0.908 483 L HN 0.064 nan 8.230 nan 0.000 0.437 484 F N 0.788 120.719 119.950 -0.032 0.000 2.134 484 F HA -0.196 4.328 4.527 -0.005 0.000 0.299 484 F C 2.798 178.593 175.800 -0.008 0.000 1.097 484 F CA 1.352 59.365 58.000 0.022 0.000 1.264 484 F CB -0.311 38.733 39.000 0.073 0.000 1.001 484 F HN -0.109 nan 8.300 nan 0.000 0.479 485 R N 0.912 121.384 120.500 -0.047 0.000 2.096 485 R HA -0.155 4.182 4.340 -0.005 0.000 0.240 485 R C 2.126 178.249 176.300 -0.295 0.000 1.139 485 R CA 2.149 58.132 56.100 -0.194 0.000 0.952 485 R CB -1.096 29.155 30.300 -0.082 0.000 0.854 485 R HN 0.337 nan 8.270 nan 0.000 0.436 486 V N 1.696 121.461 119.914 -0.249 0.000 2.261 486 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 486 V C 2.668 178.434 176.094 -0.546 0.000 1.047 486 V CA 1.825 63.866 62.300 -0.432 0.000 1.015 486 V CB -0.513 31.120 31.823 -0.315 0.000 0.642 486 V HN 0.271 nan 8.190 nan 0.000 0.446 487 L N -1.069 120.014 121.223 -0.233 0.000 2.042 487 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 487 L C 2.601 179.366 176.870 -0.175 0.000 1.076 487 L CA 1.391 56.176 54.840 -0.091 0.000 0.749 487 L CB -0.531 41.561 42.059 0.056 0.000 0.893 487 L HN 0.308 nan 8.230 nan 0.000 0.432 488 M N -0.958 118.417 119.600 -0.375 0.000 2.374 488 M HA -0.113 4.364 4.480 -0.005 0.000 0.264 488 M C 2.237 178.416 176.300 -0.201 0.000 1.067 488 M CA 1.483 56.578 55.300 -0.340 0.000 1.103 488 M CB -1.286 30.960 32.600 -0.589 0.000 1.402 488 M HN 0.222 nan 8.290 nan 0.000 0.444 489 T N -0.417 113.967 114.554 -0.283 0.000 2.812 489 T HA -0.111 4.236 4.350 -0.005 0.000 0.264 489 T C 1.556 176.246 174.700 -0.017 0.000 1.042 489 T CA 1.104 63.069 62.100 -0.226 0.000 1.140 489 T CB -0.241 68.361 68.868 -0.443 0.000 0.870 489 T HN 0.219 nan 8.240 nan 0.000 0.445 490 Y N 0.964 121.265 120.300 0.002 0.000 2.373 490 Y HA 0.202 4.749 4.550 -0.005 0.000 0.293 490 Y C 1.923 178.053 175.900 0.383 0.000 1.129 490 Y CA -0.163 58.073 58.100 0.226 0.000 1.226 490 Y CB -0.621 37.910 38.460 0.119 0.000 1.000 490 Y HN 0.184 nan 8.280 nan 0.000 0.549 491 L N -0.521 120.896 121.223 0.324 0.000 2.592 491 L HA 0.034 4.371 4.340 -0.005 0.000 0.227 491 L C 2.238 179.156 176.870 0.080 0.000 1.127 491 L CA 0.204 55.182 54.840 0.230 0.000 0.884 491 L CB -0.180 41.974 42.059 0.159 0.000 1.065 491 L HN 0.040 nan 8.230 nan 0.000 0.457 492 K N 1.465 121.906 120.400 0.068 0.000 2.074 492 K HA -0.190 4.127 4.320 -0.005 0.000 0.209 492 K C -0.670 175.905 176.600 -0.043 0.000 1.048 492 K CA 1.687 57.984 56.287 0.018 0.000 0.926 492 K CB -0.602 31.923 32.500 0.043 0.000 0.713 492 K HN 0.155 nan 8.250 nan 0.000 0.444 493 P HA -0.099 nan 4.420 nan 0.000 0.225 493 P C 0.883 178.016 177.300 -0.278 0.000 1.148 493 P CA 0.845 63.782 63.100 -0.273 0.000 0.779 493 P CB 0.230 31.598 31.700 -0.553 0.000 0.780 494 V N -1.500 118.277 119.914 -0.227 0.000 2.492 494 V HA 0.002 4.119 4.120 -0.005 0.000 0.241 494 V C 1.278 177.398 176.094 0.043 0.000 1.041 494 V CA 1.088 63.324 62.300 -0.106 0.000 1.057 494 V CB -0.599 31.221 31.823 -0.006 0.000 0.711 494 V HN -0.015 nan 8.190 nan 0.000 0.468 495 L N 0.974 122.233 121.223 0.059 0.000 2.506 495 L HA 0.316 4.653 4.340 -0.005 0.000 0.247 495 L C -1.934 174.985 176.870 0.081 0.000 1.141 495 L CA -1.358 53.541 54.840 0.099 0.000 0.973 495 L CB 1.009 43.121 42.059 0.089 0.000 1.319 495 L HN 0.122 nan 8.230 nan 0.000 0.455 496 P HA -0.188 nan 4.420 nan 0.000 0.215 496 P C 1.397 178.746 177.300 0.081 0.000 1.157 496 P CA 1.237 64.378 63.100 0.069 0.000 0.874 496 P CB 0.293 32.037 31.700 0.074 0.000 0.790 497 K N -0.825 119.638 120.400 0.104 0.000 2.025 497 K HA -0.061 4.256 4.320 -0.005 0.000 0.207 497 K C 1.996 178.668 176.600 0.119 0.000 1.049 497 K CA 0.913 57.263 56.287 0.105 0.000 0.933 497 K CB -1.453 31.113 32.500 0.111 0.000 0.714 497 K HN 0.104 nan 8.250 nan 0.000 0.438 498 L N 1.689 123.004 121.223 0.153 0.000 2.127 498 L HA -0.131 4.206 4.340 -0.005 0.000 0.211 498 L C 1.886 178.820 176.870 0.107 0.000 1.089 498 L CA 1.900 56.838 54.840 0.163 0.000 0.757 498 L CB -0.960 41.204 42.059 0.175 0.000 0.899 498 L HN 0.125 nan 8.230 nan 0.000 0.434 499 T N -0.465 114.133 114.554 0.074 0.000 2.746 499 T HA -0.159 4.188 4.350 -0.005 0.000 0.267 499 T C 1.671 176.403 174.700 0.054 0.000 1.039 499 T CA 1.672 63.796 62.100 0.039 0.000 1.142 499 T CB -0.164 68.717 68.868 0.022 0.000 0.866 499 T HN 0.501 nan 8.240 nan 0.000 0.444 500 E N 0.875 121.114 120.200 0.066 0.000 2.077 500 E HA -0.094 4.253 4.350 -0.005 0.000 0.193 500 E C 2.572 179.223 176.600 0.085 0.000 0.989 500 E CA 0.785 57.226 56.400 0.068 0.000 0.800 500 E CB -0.104 29.635 29.700 0.066 0.000 0.746 500 E HN 0.399 nan 8.360 nan 0.000 0.452 501 R N 0.433 120.990 120.500 0.096 0.000 2.096 501 R HA -0.070 4.267 4.340 -0.005 0.000 0.235 501 R C 2.332 178.713 176.300 0.136 0.000 1.127 501 R CA 1.031 57.195 56.100 0.107 0.000 0.968 501 R CB -0.243 30.116 30.300 0.098 0.000 0.861 501 R HN 0.101 nan 8.270 nan 0.000 0.440 502 A N 1.447 124.358 122.820 0.153 0.000 1.897 502 A HA -0.152 4.165 4.320 -0.005 0.000 0.215 502 A C 1.848 179.555 177.584 0.204 0.000 1.181 502 A CA 1.122 53.310 52.037 0.252 0.000 0.620 502 A CB -0.204 18.902 19.000 0.178 0.000 0.821 502 A HN 0.295 nan 8.150 nan 0.000 0.443 503 E N -0.098 120.165 120.200 0.105 0.000 2.150 503 E HA -0.051 4.296 4.350 -0.005 0.000 0.193 503 E C 2.195 178.843 176.600 0.081 0.000 0.985 503 E CA 0.765 57.203 56.400 0.063 0.000 0.814 503 E CB -0.237 29.486 29.700 0.039 0.000 0.752 503 E HN 0.622 nan 8.360 nan 0.000 0.466 504 A N 1.162 124.052 122.820 0.117 0.000 1.930 504 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 504 A C 1.950 179.641 177.584 0.178 0.000 1.175 504 A CA 0.920 53.033 52.037 0.127 0.000 0.627 504 A CB -0.563 18.516 19.000 0.131 0.000 0.815 504 A HN 0.362 nan 8.150 nan 0.000 0.443 505 F N 0.601 120.592 119.950 0.069 0.000 2.146 505 F HA -0.008 4.516 4.527 -0.005 0.000 0.298 505 F C 1.609 177.483 175.800 0.123 0.000 1.096 505 F CA 1.406 59.458 58.000 0.087 0.000 1.275 505 F CB -0.405 38.551 39.000 -0.073 0.000 1.008 505 F HN 0.098 nan 8.300 nan 0.000 0.480 506 L N 0.289 121.318 121.223 -0.323 0.000 2.478 506 L HA -0.016 4.321 4.340 -0.005 0.000 0.223 506 L C 0.499 177.354 176.870 -0.025 0.000 1.140 506 L CA 0.963 55.583 54.840 -0.367 0.000 0.842 506 L CB -0.943 40.995 42.059 -0.202 0.000 0.953 506 L HN 0.282 nan 8.230 nan 0.000 0.452 507 N N -0.498 118.212 118.700 0.015 0.000 2.754 507 N HA -0.179 4.558 4.740 -0.005 0.000 0.248 507 N C -0.135 175.438 175.510 0.104 0.000 1.093 507 N CA 0.765 53.854 53.050 0.066 0.000 0.699 507 N CB -0.506 37.998 38.487 0.028 0.000 1.016 507 N HN 0.300 nan 8.380 nan 0.000 0.552 508 T N -0.839 113.745 114.554 0.049 0.000 2.957 508 T HA 0.188 4.535 4.350 -0.005 0.000 0.336 508 T C -1.662 173.039 174.700 0.001 0.000 1.462 508 T CA -0.716 61.399 62.100 0.025 0.000 1.073 508 T CB 1.671 70.526 68.868 -0.021 0.000 1.319 508 T HN 0.246 nan 8.240 nan 0.000 0.485 509 E N 3.504 123.705 120.200 0.002 0.000 2.331 509 E HA 0.433 4.780 4.350 -0.005 0.000 0.272 509 E C -0.714 175.873 176.600 -0.022 0.000 1.036 509 E CA -0.522 55.877 56.400 -0.001 0.000 0.864 509 E CB 0.596 30.300 29.700 0.008 0.000 1.035 509 E HN 0.528 nan 8.360 nan 0.000 0.408 510 L N 4.572 125.779 121.223 -0.026 0.000 2.260 510 L HA 0.294 4.631 4.340 -0.005 0.000 0.289 510 L C 0.333 177.194 176.870 -0.015 0.000 1.057 510 L CA -0.516 54.294 54.840 -0.048 0.000 0.811 510 L CB 1.085 43.099 42.059 -0.075 0.000 1.184 510 L HN 0.652 nan 8.230 nan 0.000 0.429 511 T N -1.933 112.613 114.554 -0.014 0.000 2.932 511 T HA 0.173 4.520 4.350 -0.005 0.000 0.289 511 T C 0.760 175.501 174.700 0.068 0.000 1.039 511 T CA -0.733 61.392 62.100 0.042 0.000 1.024 511 T CB 1.790 70.677 68.868 0.032 0.000 1.090 511 T HN 0.646 nan 8.240 nan 0.000 0.496 512 W N 1.423 122.702 121.300 -0.034 0.000 2.338 512 W HA -0.134 4.523 4.660 -0.004 0.000 0.304 512 W C 0.638 177.162 176.519 0.008 0.000 1.212 512 W CA 1.919 59.267 57.345 0.006 0.000 1.264 512 W CB -0.160 29.300 29.460 0.000 0.000 1.142 512 W HN 0.766 nan 8.180 nan 0.000 0.512 513 D N -0.749 119.744 120.400 0.155 0.000 2.277 513 D HA -0.042 4.595 4.640 -0.005 0.000 0.208 513 D C 2.303 178.597 176.300 -0.009 0.000 0.962 513 D CA 1.327 55.370 54.000 0.071 0.000 0.865 513 D CB -0.969 39.886 40.800 0.091 0.000 0.939 513 D HN 0.222 nan 8.370 nan 0.000 0.510 514 G N 2.027 110.812 108.800 -0.025 0.000 2.462 514 G HA2 -0.240 3.718 3.960 -0.005 0.000 0.220 514 G HA3 -0.240 3.718 3.960 -0.005 0.000 0.220 514 G C 1.737 176.597 174.900 -0.066 0.000 1.121 514 G CA 0.738 45.811 45.100 -0.045 0.000 0.758 514 G HN 0.476 nan 8.290 nan 0.000 0.559 515 I N -2.140 118.358 120.570 -0.120 0.000 2.530 515 I HA -0.136 4.031 4.170 -0.005 0.000 0.257 515 I C 2.117 178.245 176.117 0.018 0.000 1.179 515 I CA 1.070 62.305 61.300 -0.108 0.000 1.440 515 I CB -0.260 37.569 38.000 -0.285 0.000 1.087 515 I HN 0.014 nan 8.210 nan 0.000 0.440 516 Q N 1.372 121.173 119.800 0.002 0.000 2.437 516 Q HA -0.057 4.280 4.340 -0.005 0.000 0.210 516 Q C 0.130 176.170 176.000 0.067 0.000 0.972 516 Q CA 1.044 56.878 55.803 0.052 0.000 0.903 516 Q CB -0.219 28.535 28.738 0.027 0.000 0.967 516 Q HN 0.720 nan 8.270 nan 0.000 0.486 517 Q N 1.009 120.824 119.800 0.026 0.000 2.454 517 Q HA 0.288 4.625 4.340 -0.005 0.000 0.255 517 Q C -2.277 173.679 176.000 -0.072 0.000 1.034 517 Q CA -1.651 54.139 55.803 -0.023 0.000 0.736 517 Q CB 1.591 30.308 28.738 -0.035 0.000 1.210 517 Q HN 0.007 nan 8.270 nan 0.000 0.500 518 P HA -0.004 nan 4.420 nan 0.000 0.271 518 P C -0.612 176.544 177.300 -0.239 0.000 1.233 518 P CA -0.250 62.676 63.100 -0.289 0.000 0.789 518 P CB 1.046 32.349 31.700 -0.661 0.000 0.951 519 L N 1.722 122.787 121.223 -0.264 0.000 2.325 519 L HA 0.307 4.644 4.340 -0.005 0.000 0.284 519 L C 0.326 177.092 176.870 -0.174 0.000 1.089 519 L CA -0.145 54.519 54.840 -0.294 0.000 0.836 519 L CB -0.397 41.387 42.059 -0.459 0.000 1.184 519 L HN 0.202 nan 8.230 nan 0.000 0.444 520 L N 2.587 123.751 121.223 -0.098 0.000 2.381 520 L HA 0.538 4.875 4.340 -0.005 0.000 0.268 520 L C 0.956 177.832 176.870 0.010 0.000 0.997 520 L CA -0.866 53.938 54.840 -0.060 0.000 0.818 520 L CB 1.863 43.871 42.059 -0.084 0.000 1.310 520 L HN 0.763 nan 8.230 nan 0.000 0.416 521 G N 0.848 109.652 108.800 0.006 0.000 2.390 521 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.299 521 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.299 521 G C -0.049 174.886 174.900 0.058 0.000 1.002 521 G CA 0.370 45.480 45.100 0.018 0.000 0.979 521 G HN 0.809 nan 8.290 nan 0.000 0.513 522 H N -0.596 118.447 119.070 -0.046 0.000 2.489 522 H HA 0.580 5.133 4.556 -0.005 0.000 0.343 522 H C 0.043 175.349 175.328 -0.037 0.000 1.086 522 H CA -0.959 55.061 56.048 -0.046 0.000 1.198 522 H CB 1.638 31.360 29.762 -0.067 0.000 1.490 522 H HN 0.100 nan 8.280 nan 0.000 0.504 523 K N 4.458 124.607 120.400 -0.417 0.000 2.297 523 K HA 0.258 4.575 4.320 -0.005 0.000 0.286 523 K C -0.886 175.578 176.600 -0.227 0.000 1.053 523 K CA -0.447 55.698 56.287 -0.237 0.000 0.940 523 K CB 0.146 32.529 32.500 -0.194 0.000 1.019 523 K HN 0.393 nan 8.250 nan 0.000 0.475 524 V N 1.200 121.089 119.914 -0.043 0.000 2.994 524 V HA 0.636 4.753 4.120 -0.005 0.000 0.318 524 V C -0.395 175.743 176.094 0.074 0.000 1.085 524 V CA -1.060 61.211 62.300 -0.047 0.000 0.998 524 V CB 1.782 33.518 31.823 -0.145 0.000 1.063 524 V HN 0.732 nan 8.190 nan 0.000 0.447 525 N N 1.472 120.266 118.700 0.157 0.000 2.472 525 N HA 0.600 5.337 4.740 -0.005 0.000 0.289 525 N C -2.782 172.979 175.510 0.420 0.000 1.156 525 N CA -1.533 51.662 53.050 0.243 0.000 0.940 525 N CB 1.359 39.969 38.487 0.204 0.000 1.200 525 N HN 0.512 nan 8.380 nan 0.000 0.511 526 P HA 0.284 nan 4.420 nan 0.000 0.274 526 P C -0.984 176.462 177.300 0.244 0.000 1.237 526 P CA -0.101 63.102 63.100 0.171 0.000 0.793 526 P CB 0.375 32.103 31.700 0.046 0.000 0.977 527 F N -1.437 118.516 119.950 0.006 0.000 2.601 527 F HA 0.681 5.205 4.527 -0.005 0.000 0.309 527 F C -0.320 175.438 175.800 -0.070 0.000 1.089 527 F CA -1.515 56.467 58.000 -0.029 0.000 0.940 527 F CB 1.330 40.271 39.000 -0.099 0.000 1.273 527 F HN 0.075 nan 8.300 nan 0.000 0.450 528 K N 2.152 122.635 120.400 0.139 0.000 2.117 528 K HA 0.740 5.057 4.320 -0.005 0.000 0.240 528 K C 0.113 176.827 176.600 0.189 0.000 1.031 528 K CA -0.282 56.033 56.287 0.047 0.000 0.909 528 K CB 1.061 33.586 32.500 0.041 0.000 1.097 528 K HN 1.059 nan 8.250 nan 0.000 0.492 529 A N 2.195 125.069 122.820 0.090 0.000 2.591 529 A HA -0.027 4.290 4.320 -0.005 0.000 0.244 529 A C 0.895 178.571 177.584 0.153 0.000 1.031 529 A CA 0.410 52.521 52.037 0.123 0.000 0.767 529 A CB -0.421 18.603 19.000 0.041 0.000 0.942 529 A HN 0.765 nan 8.150 nan 0.000 0.514 530 L N 1.162 122.487 121.223 0.171 0.000 2.209 530 L HA 0.135 4.472 4.340 -0.005 0.000 0.207 530 L C 0.151 177.135 176.870 0.191 0.000 1.094 530 L CA 0.856 55.761 54.840 0.109 0.000 0.790 530 L CB -0.066 41.978 42.059 -0.026 0.000 0.932 530 L HN 0.783 nan 8.230 nan 0.000 0.447 531 Y N -0.119 120.201 120.300 0.034 0.000 2.376 531 Y HA 0.298 4.845 4.550 -0.005 0.000 0.321 531 Y C -0.895 175.018 175.900 0.022 0.000 1.189 531 Y CA -1.341 56.778 58.100 0.031 0.000 1.069 531 Y CB 1.077 39.553 38.460 0.025 0.000 1.292 531 Y HN -0.078 nan 8.280 nan 0.000 0.430 532 N N 4.161 122.825 118.700 -0.060 0.000 2.477 532 N HA 0.495 5.232 4.740 -0.005 0.000 0.284 532 N C -0.723 174.837 175.510 0.085 0.000 1.182 532 N CA -0.860 52.197 53.050 0.013 0.000 0.949 532 N CB 1.461 39.916 38.487 -0.054 0.000 1.204 532 N HN 0.583 nan 8.380 nan 0.000 0.526 533 R N 0.411 120.956 120.500 0.076 0.000 2.641 533 R HA 0.406 4.743 4.340 -0.005 0.000 0.269 533 R C 0.425 176.771 176.300 0.075 0.000 1.074 533 R CA -0.189 55.961 56.100 0.083 0.000 1.133 533 R CB 0.491 30.821 30.300 0.049 0.000 1.029 533 R HN 0.586 nan 8.270 nan 0.000 0.488 534 I N -1.829 118.796 120.570 0.091 0.000 3.023 534 I HA 0.602 4.769 4.170 -0.005 0.000 0.312 534 I C -0.942 175.240 176.117 0.109 0.000 1.056 534 I CA -1.172 60.213 61.300 0.142 0.000 1.033 534 I CB 2.264 40.410 38.000 0.243 0.000 1.233 534 I HN 0.564 nan 8.210 nan 0.000 0.462 535 D N 2.690 123.178 120.400 0.148 0.000 2.570 535 D HA 0.304 4.941 4.640 -0.005 0.000 0.244 535 D C 0.340 176.726 176.300 0.143 0.000 1.178 535 D CA -0.833 53.231 54.000 0.107 0.000 0.881 535 D CB 1.130 41.968 40.800 0.064 0.000 1.453 535 D HN 0.416 nan 8.370 nan 0.000 0.447 536 M N 0.159 119.822 119.600 0.105 0.000 2.358 536 M HA -0.030 4.447 4.480 -0.005 0.000 0.264 536 M C 1.675 178.030 176.300 0.092 0.000 1.064 536 M CA 1.226 56.591 55.300 0.108 0.000 1.093 536 M CB -0.839 31.806 32.600 0.076 0.000 1.401 536 M HN 0.509 nan 8.290 nan 0.000 0.440 537 R N -0.297 120.243 120.500 0.067 0.000 2.096 537 R HA -0.156 4.181 4.340 -0.005 0.000 0.235 537 R C 2.100 178.419 176.300 0.032 0.000 1.127 537 R CA 1.219 57.342 56.100 0.039 0.000 0.968 537 R CB -0.268 30.044 30.300 0.021 0.000 0.861 537 R HN 0.565 nan 8.270 nan 0.000 0.440 538 Q N -0.008 119.822 119.800 0.050 0.000 2.119 538 Q HA -0.082 4.255 4.340 -0.005 0.000 0.201 538 Q C 2.183 178.202 176.000 0.031 0.000 0.972 538 Q CA 1.123 56.909 55.803 -0.027 0.000 0.847 538 Q CB 0.068 28.737 28.738 -0.115 0.000 0.903 538 Q HN 0.138 nan 8.270 nan 0.000 0.433 539 V N 1.407 121.457 119.914 0.226 0.000 2.358 539 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 539 V C 1.881 178.000 176.094 0.040 0.000 1.047 539 V CA 1.902 64.327 62.300 0.207 0.000 1.035 539 V CB -0.421 31.524 31.823 0.203 0.000 0.658 539 V HN 0.363 nan 8.190 nan 0.000 0.452 540 E N 0.328 120.547 120.200 0.031 0.000 2.110 540 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 540 E C 2.305 178.880 176.600 -0.040 0.000 0.988 540 E CA 1.303 57.705 56.400 0.003 0.000 0.804 540 E CB -0.333 29.377 29.700 0.016 0.000 0.745 540 E HN 0.609 nan 8.360 nan 0.000 0.458 541 A N 1.284 124.065 122.820 -0.066 0.000 1.930 541 A HA -0.152 4.165 4.320 -0.005 0.000 0.217 541 A C 2.179 179.597 177.584 -0.276 0.000 1.175 541 A CA 0.976 52.967 52.037 -0.078 0.000 0.627 541 A CB -0.476 18.528 19.000 0.008 0.000 0.815 541 A HN 0.236 nan 8.150 nan 0.000 0.443 542 L N -0.042 120.839 121.223 -0.570 0.000 2.046 542 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 542 L C 2.307 179.018 176.870 -0.264 0.000 1.077 542 L CA 1.986 56.338 54.840 -0.814 0.000 0.747 542 L CB -0.541 41.202 42.059 -0.526 0.000 0.896 542 L HN 0.132 nan 8.230 nan 0.000 0.432 543 V N -0.200 119.640 119.914 -0.124 0.000 2.358 543 V HA -0.196 3.921 4.120 -0.005 0.000 0.246 543 V C 2.690 178.777 176.094 -0.012 0.000 1.047 543 V CA 1.699 63.981 62.300 -0.029 0.000 1.035 543 V CB -0.703 31.120 31.823 -0.001 0.000 0.658 543 V HN 0.448 nan 8.190 nan 0.000 0.452 544 E N 0.428 120.615 120.200 -0.022 0.000 2.072 544 E HA -0.153 4.194 4.350 -0.005 0.000 0.191 544 E C 2.382 178.996 176.600 0.023 0.000 0.985 544 E CA 1.517 57.920 56.400 0.005 0.000 0.801 544 E CB -0.574 29.130 29.700 0.006 0.000 0.750 544 E HN 0.554 nan 8.360 nan 0.000 0.452 545 A N 0.889 123.724 122.820 0.024 0.000 1.902 545 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 545 A C 2.483 180.113 177.584 0.076 0.000 1.181 545 A CA 1.864 53.947 52.037 0.076 0.000 0.623 545 A CB -0.475 18.633 19.000 0.179 0.000 0.818 545 A HN 0.186 nan 8.150 nan 0.000 0.443 546 S N -0.434 115.303 115.700 0.063 0.000 2.402 546 S HA -0.100 4.367 4.470 -0.005 0.000 0.229 546 S C 1.901 176.556 174.600 0.092 0.000 1.021 546 S CA 1.390 59.645 58.200 0.092 0.000 0.974 546 S CB -0.155 63.099 63.200 0.092 0.000 0.800 546 S HN 0.611 nan 8.310 nan 0.000 0.484 547 K N 1.256 121.695 120.400 0.065 0.000 2.002 547 K HA -0.084 4.233 4.320 -0.005 0.000 0.209 547 K C 2.057 178.688 176.600 0.052 0.000 1.048 547 K CA 1.334 57.655 56.287 0.056 0.000 0.930 547 K CB -0.163 32.361 32.500 0.039 0.000 0.714 547 K HN 0.411 nan 8.250 nan 0.000 0.438 548 E N 0.770 120.999 120.200 0.048 0.000 2.265 548 E HA -0.181 4.166 4.350 -0.005 0.000 0.196 548 E C 1.587 178.216 176.600 0.049 0.000 0.996 548 E CA 0.873 57.298 56.400 0.042 0.000 0.832 548 E CB 0.041 29.764 29.700 0.038 0.000 0.756 548 E HN 0.360 nan 8.360 nan 0.000 0.491 549 E N 0.240 120.480 120.200 0.066 0.000 2.347 549 E HA -0.024 4.323 4.350 -0.005 0.000 0.196 549 E C 0.735 177.379 176.600 0.073 0.000 1.008 549 E CA 0.598 57.043 56.400 0.075 0.000 0.852 549 E CB 0.358 30.119 29.700 0.100 0.000 0.783 549 E HN 0.190 nan 8.360 nan 0.000 0.505 550 V N 0.000 119.954 119.914 0.066 0.000 2.409 550 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 550 V CA 0.000 62.328 62.300 0.046 0.000 1.235 550 V CB 0.000 31.855 31.823 0.054 0.000 1.184 550 V HN 0.000 nan 8.190 nan 0.000 0.556