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 1pfv_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 0.000 177.627 177.584 0.072 0.000 1.274 4 A CA 0.000 52.104 52.037 0.112 0.000 0.836 4 A CB 0.000 19.051 19.000 0.086 0.000 0.831 5 K N 1.368 121.805 120.400 0.061 0.000 2.355 5 K HA 0.320 4.646 4.320 0.010 0.000 0.270 5 K C -0.319 176.251 176.600 -0.051 0.000 1.003 5 K CA 0.215 56.431 56.287 -0.118 0.000 0.957 5 K CB 0.721 32.964 32.500 -0.429 0.000 0.939 5 K HN 0.559 nan 8.250 nan 0.000 0.482 6 K N 2.966 123.308 120.400 -0.097 0.000 2.265 6 K HA 0.412 4.738 4.320 0.010 0.000 0.267 6 K C -0.650 175.913 176.600 -0.061 0.000 0.994 6 K CA -0.350 55.894 56.287 -0.073 0.000 0.860 6 K CB 0.938 33.257 32.500 -0.302 0.000 1.099 6 K HN 0.407 nan 8.250 nan 0.000 0.448 7 I N 4.026 124.674 120.570 0.131 0.000 2.533 7 I HA 0.353 4.529 4.170 0.010 0.000 0.290 7 I C -0.916 175.357 176.117 0.259 0.000 1.056 7 I CA -0.924 60.483 61.300 0.178 0.000 1.057 7 I CB 1.929 40.067 38.000 0.230 0.000 1.240 7 I HN 0.396 nan 8.210 nan 0.000 0.423 8 L N 7.319 128.629 121.223 0.145 0.000 2.319 8 L HA 0.677 5.023 4.340 0.010 0.000 0.281 8 L C -1.290 175.638 176.870 0.097 0.000 1.005 8 L CA -0.565 54.278 54.840 0.005 0.000 0.828 8 L CB 1.466 43.335 42.059 -0.316 0.000 1.227 8 L HN 0.343 nan 8.230 nan 0.000 0.415 9 V N 3.158 123.229 119.914 0.261 0.000 2.555 9 V HA 0.649 4.775 4.120 0.010 0.000 0.302 9 V C 0.151 176.520 176.094 0.459 0.000 1.038 9 V CA -0.368 62.168 62.300 0.393 0.000 0.887 9 V CB 2.136 34.247 31.823 0.480 0.000 0.991 9 V HN 0.863 nan 8.190 nan 0.000 0.434 10 T N 0.705 115.498 114.554 0.398 0.000 2.916 10 T HA 0.701 5.057 4.350 0.010 0.000 0.292 10 T C -0.690 174.258 174.700 0.413 0.000 1.064 10 T CA -0.604 61.715 62.100 0.364 0.000 1.011 10 T CB 1.758 70.640 68.868 0.023 0.000 1.152 10 T HN 0.621 nan 8.240 nan 0.000 0.510 11 C N 1.304 120.794 119.300 0.316 0.000 2.667 11 C HA 0.903 5.369 4.460 0.010 0.000 0.323 11 C C 1.027 176.140 174.990 0.205 0.000 1.214 11 C CA -0.643 58.471 59.018 0.161 0.000 1.721 11 C CB 1.108 28.708 27.740 -0.233 0.000 2.275 11 C HN 1.262 nan 8.230 nan 0.000 0.491 12 A N 2.109 125.033 122.820 0.174 0.000 2.531 12 A HA 0.387 4.713 4.320 0.010 0.000 0.236 12 A C -0.195 177.469 177.584 0.133 0.000 1.062 12 A CA 0.173 52.333 52.037 0.206 0.000 0.760 12 A CB -0.035 19.063 19.000 0.163 0.000 0.995 12 A HN 0.829 nan 8.150 nan 0.000 0.501 13 L N 3.687 124.899 121.223 -0.019 0.000 2.369 13 L HA 0.234 4.580 4.340 0.010 0.000 0.279 13 L C -2.125 174.666 176.870 -0.131 0.000 1.108 13 L CA -1.614 53.147 54.840 -0.132 0.000 0.852 13 L CB 0.345 42.200 42.059 -0.341 0.000 1.169 13 L HN 0.446 nan 8.230 nan 0.000 0.452 14 P HA 0.039 nan 4.420 nan 0.000 0.271 14 P C -0.779 176.561 177.300 0.067 0.000 1.216 14 P CA -0.016 63.129 63.100 0.075 0.000 0.771 14 P CB 0.305 32.019 31.700 0.024 0.000 0.864 15 Y N 0.929 121.295 120.300 0.111 0.000 2.497 15 Y HA 0.108 4.663 4.550 0.009 0.000 0.334 15 Y C 1.750 177.749 175.900 0.165 0.000 1.199 15 Y CA -0.658 57.482 58.100 0.067 0.000 1.425 15 Y CB 0.639 39.135 38.460 0.060 0.000 1.291 15 Y HN 0.425 nan 8.280 nan 0.000 0.562 16 A N 2.574 125.564 122.820 0.283 0.000 2.235 16 A HA -0.109 4.217 4.320 0.010 0.000 0.208 16 A C 1.078 178.698 177.584 0.060 0.000 1.172 16 A CA 0.625 52.737 52.037 0.126 0.000 0.786 16 A CB -0.639 18.377 19.000 0.026 0.000 0.804 16 A HN 0.799 nan 8.150 nan 0.000 0.479 17 N N -0.135 118.629 118.700 0.107 0.000 2.321 17 N HA 0.293 5.039 4.740 0.010 0.000 0.242 17 N C 0.156 175.730 175.510 0.107 0.000 1.141 17 N CA 0.690 53.770 53.050 0.050 0.000 0.864 17 N CB 0.421 38.902 38.487 -0.009 0.000 1.100 17 N HN 0.210 nan 8.380 nan 0.000 0.510 18 G N -0.870 108.041 108.800 0.185 0.000 2.703 18 G HA2 0.407 4.373 3.960 0.010 0.000 0.294 18 G HA3 0.407 4.373 3.960 0.010 0.000 0.294 18 G C -1.416 173.641 174.900 0.261 0.000 1.451 18 G CA -0.476 44.755 45.100 0.218 0.000 0.869 18 G HN 0.073 nan 8.290 nan 0.000 0.516 19 S N 0.194 116.010 115.700 0.193 0.000 2.603 19 S HA 0.435 4.911 4.470 0.010 0.000 0.268 19 S C 0.699 175.242 174.600 -0.095 0.000 1.317 19 S CA -0.545 57.717 58.200 0.104 0.000 1.012 19 S CB 0.701 63.951 63.200 0.083 0.000 0.926 19 S HN 0.428 nan 8.310 nan 0.000 0.539 20 I N 3.334 123.694 120.570 -0.350 0.000 2.556 20 I HA 0.184 4.360 4.170 0.010 0.000 0.284 20 I C 0.587 176.558 176.117 -0.242 0.000 1.114 20 I CA 0.178 61.088 61.300 -0.650 0.000 1.418 20 I CB -0.574 36.913 38.000 -0.856 0.000 1.394 20 I HN 0.762 nan 8.210 nan 0.000 0.552 21 H N 4.451 123.585 119.070 0.106 0.000 2.824 21 H HA 0.525 5.088 4.556 0.011 0.000 0.345 21 H C 0.576 175.893 175.328 -0.018 0.000 1.252 21 H CA -1.012 55.007 56.048 -0.049 0.000 1.246 21 H CB 0.483 30.099 29.762 -0.244 0.000 1.908 21 H HN 0.325 nan 8.280 nan 0.000 0.601 22 L N -0.079 121.238 121.223 0.157 0.000 2.261 22 L HA -0.096 4.251 4.340 0.010 0.000 0.216 22 L C 2.348 179.343 176.870 0.208 0.000 1.114 22 L CA 1.499 56.397 54.840 0.095 0.000 0.777 22 L CB -0.744 41.336 42.059 0.036 0.000 0.910 22 L HN 0.979 nan 8.230 nan 0.000 0.440 23 G N -0.822 108.242 108.800 0.441 0.000 2.404 23 G HA2 -0.254 3.712 3.960 0.010 0.000 0.215 23 G HA3 -0.254 3.712 3.960 0.010 0.000 0.215 23 G C 1.156 176.139 174.900 0.138 0.000 1.174 23 G CA 0.703 45.978 45.100 0.293 0.000 0.780 23 G HN 0.406 nan 8.290 nan 0.000 0.537 24 H N -0.316 118.775 119.070 0.036 0.000 2.353 24 H HA 0.001 4.562 4.556 0.010 0.000 0.300 24 H C 2.729 178.145 175.328 0.147 0.000 1.090 24 H CA 1.589 57.670 56.048 0.055 0.000 1.327 24 H CB -0.051 29.645 29.762 -0.109 0.000 1.383 24 H HN 0.136 nan 8.280 nan 0.000 0.508 25 M N 0.019 119.707 119.600 0.148 0.000 2.202 25 M HA -0.112 4.374 4.480 0.010 0.000 0.262 25 M C 2.234 178.588 176.300 0.090 0.000 1.063 25 M CA 0.882 56.202 55.300 0.034 0.000 1.097 25 M CB -0.889 31.531 32.600 -0.300 0.000 1.382 25 M HN 0.300 nan 8.290 nan 0.000 0.413 26 L N 0.618 121.816 121.223 -0.042 0.000 2.012 26 L HA -0.190 4.156 4.340 0.010 0.000 0.210 26 L C 2.334 179.019 176.870 -0.308 0.000 1.073 26 L CA 2.106 56.695 54.840 -0.417 0.000 0.748 26 L CB -0.777 40.859 42.059 -0.706 0.000 0.891 26 L HN 0.426 nan 8.230 nan 0.000 0.431 27 E N -1.627 118.397 120.200 -0.293 0.000 2.047 27 E HA -0.248 4.108 4.350 0.010 0.000 0.191 27 E C 2.137 178.661 176.600 -0.126 0.000 0.987 27 E CA 1.278 57.502 56.400 -0.294 0.000 0.799 27 E CB -0.251 29.398 29.700 -0.084 0.000 0.752 27 E HN 0.687 nan 8.360 nan 0.000 0.449 28 H N -0.058 119.006 119.070 -0.010 0.000 2.423 28 H HA -0.061 4.500 4.556 0.010 0.000 0.297 28 H C 2.323 177.666 175.328 0.024 0.000 1.075 28 H CA 1.284 57.348 56.048 0.026 0.000 1.342 28 H CB 0.139 29.887 29.762 -0.022 0.000 1.395 28 H HN 0.289 nan 8.280 nan 0.000 0.530 29 I N 0.767 121.418 120.570 0.135 0.000 2.286 29 I HA -0.251 3.925 4.170 0.010 0.000 0.245 29 I C 2.853 179.018 176.117 0.080 0.000 1.104 29 I CA 0.937 62.317 61.300 0.133 0.000 1.397 29 I CB -0.226 37.903 38.000 0.214 0.000 1.072 29 I HN 0.234 nan 8.210 nan 0.000 0.417 30 Q N 1.287 121.099 119.800 0.020 0.000 2.061 30 Q HA -0.248 4.098 4.340 0.010 0.000 0.204 30 Q C 2.307 178.199 176.000 -0.180 0.000 0.984 30 Q CA 2.157 57.991 55.803 0.053 0.000 0.846 30 Q CB -0.101 28.587 28.738 -0.084 0.000 0.902 30 Q HN 0.530 nan 8.270 nan 0.000 0.421 31 A N 0.598 123.053 122.820 -0.608 0.000 1.898 31 A HA -0.222 4.105 4.320 0.010 0.000 0.216 31 A C 1.718 178.967 177.584 -0.559 0.000 1.181 31 A CA 1.815 53.177 52.037 -1.125 0.000 0.620 31 A CB -0.825 17.596 19.000 -0.964 0.000 0.819 31 A HN 0.619 nan 8.150 nan 0.000 0.442 32 D N -0.665 119.582 120.400 -0.254 0.000 2.144 32 D HA -0.117 4.529 4.640 0.010 0.000 0.199 32 D C 1.774 177.986 176.300 -0.146 0.000 0.984 32 D CA 1.424 55.325 54.000 -0.164 0.000 0.834 32 D CB -0.030 40.814 40.800 0.073 0.000 0.955 32 D HN 0.140 nan 8.370 nan 0.000 0.465 33 V N -0.352 119.506 119.914 -0.093 0.000 2.295 33 V HA -0.187 3.939 4.120 0.010 0.000 0.246 33 V C 1.953 177.947 176.094 -0.167 0.000 1.049 33 V CA 1.732 63.898 62.300 -0.223 0.000 1.024 33 V CB -0.703 30.894 31.823 -0.377 0.000 0.648 33 V HN 0.430 nan 8.190 nan 0.000 0.447 34 W N 0.341 121.585 121.300 -0.093 0.000 2.355 34 W HA -0.176 4.489 4.660 0.009 0.000 0.309 34 W C 2.380 178.870 176.519 -0.049 0.000 1.206 34 W CA 2.024 59.398 57.345 0.049 0.000 1.284 34 W CB -0.410 29.169 29.460 0.199 0.000 1.145 34 W HN 0.022 nan 8.180 nan 0.000 0.502 35 V N 0.933 120.798 119.914 -0.081 0.000 2.295 35 V HA -0.314 3.812 4.120 0.010 0.000 0.246 35 V C 2.427 178.385 176.094 -0.227 0.000 1.049 35 V CA 2.296 64.451 62.300 -0.242 0.000 1.024 35 V CB -0.813 30.703 31.823 -0.511 0.000 0.648 35 V HN 0.138 nan 8.190 nan 0.000 0.447 36 R N -1.330 119.055 120.500 -0.192 0.000 2.096 36 R HA -0.196 4.150 4.340 0.010 0.000 0.235 36 R C 2.321 178.495 176.300 -0.210 0.000 1.127 36 R CA 1.956 57.960 56.100 -0.161 0.000 0.968 36 R CB -0.476 29.743 30.300 -0.135 0.000 0.861 36 R HN 0.649 nan 8.270 nan 0.000 0.440 37 Y N 1.841 121.906 120.300 -0.391 0.000 2.200 37 Y HA -0.207 4.349 4.550 0.010 0.000 0.290 37 Y C 2.257 177.899 175.900 -0.430 0.000 1.137 37 Y CA 1.415 59.245 58.100 -0.449 0.000 1.163 37 Y CB -0.066 38.069 38.460 -0.542 0.000 0.988 37 Y HN -0.042 nan 8.280 nan 0.000 0.518 38 Q N 0.567 120.017 119.800 -0.583 0.000 2.124 38 Q HA -0.186 4.160 4.340 0.010 0.000 0.202 38 Q C 2.301 178.055 176.000 -0.410 0.000 0.977 38 Q CA 1.760 57.240 55.803 -0.538 0.000 0.850 38 Q CB -0.431 28.021 28.738 -0.476 0.000 0.901 38 Q HN 0.571 nan 8.270 nan 0.000 0.429 39 R N -0.114 120.205 120.500 -0.302 0.000 2.092 39 R HA 0.032 4.378 4.340 0.010 0.000 0.231 39 R C 2.363 178.506 176.300 -0.262 0.000 1.119 39 R CA 1.006 56.983 56.100 -0.205 0.000 0.970 39 R CB -0.219 30.014 30.300 -0.110 0.000 0.864 39 R HN 0.277 nan 8.270 nan 0.000 0.440 40 M N 0.145 119.549 119.600 -0.326 0.000 2.279 40 M HA -0.099 4.387 4.480 0.010 0.000 0.264 40 M C 1.239 177.306 176.300 -0.388 0.000 1.062 40 M CA 1.296 56.433 55.300 -0.271 0.000 1.099 40 M CB 0.083 32.569 32.600 -0.190 0.000 1.394 40 M HN -0.092 nan 8.290 nan 0.000 0.426 41 R N 0.064 120.160 120.500 -0.674 0.000 2.335 41 R HA 0.203 4.549 4.340 0.010 0.000 0.223 41 R C 1.097 176.978 176.300 -0.697 0.000 0.940 41 R CA 0.463 56.118 56.100 -0.741 0.000 1.086 41 R CB -0.785 28.926 30.300 -0.981 0.000 1.073 41 R HN 0.561 nan 8.270 nan 0.000 0.504 42 G N 0.788 109.296 108.800 -0.486 0.000 2.143 42 G HA2 -0.299 3.667 3.960 0.010 0.000 0.249 42 G HA3 -0.299 3.667 3.960 0.010 0.000 0.249 42 G C -0.144 174.600 174.900 -0.259 0.000 0.981 42 G CA 0.290 45.198 45.100 -0.320 0.000 0.665 42 G HN 0.534 nan 8.290 nan 0.000 0.528 43 H N -0.006 118.987 119.070 -0.127 0.000 2.546 43 H HA 0.502 5.064 4.556 0.010 0.000 0.365 43 H C 0.493 175.802 175.328 -0.031 0.000 1.220 43 H CA -0.055 55.944 56.048 -0.082 0.000 1.386 43 H CB 0.947 30.640 29.762 -0.115 0.000 1.510 43 H HN 0.319 nan 8.280 nan 0.000 0.591 44 E N 1.965 122.262 120.200 0.162 0.000 2.105 44 E HA 0.242 4.598 4.350 0.010 0.000 0.285 44 E C -1.323 175.384 176.600 0.178 0.000 1.055 44 E CA -0.469 56.022 56.400 0.151 0.000 0.843 44 E CB 0.407 30.207 29.700 0.168 0.000 1.067 44 E HN 0.239 nan 8.360 nan 0.000 0.398 45 V N 5.125 125.135 119.914 0.159 0.000 2.604 45 V HA 0.353 4.479 4.120 0.010 0.000 0.305 45 V C -0.296 175.922 176.094 0.206 0.000 1.043 45 V CA -1.040 61.362 62.300 0.169 0.000 0.888 45 V CB 1.924 33.806 31.823 0.099 0.000 0.995 45 V HN 0.687 nan 8.190 nan 0.000 0.429 46 N N 3.513 122.348 118.700 0.224 0.000 2.524 46 N HA 0.363 5.109 4.740 0.010 0.000 0.261 46 N C -1.511 174.205 175.510 0.343 0.000 0.998 46 N CA -0.348 52.855 53.050 0.254 0.000 0.915 46 N CB 1.946 40.536 38.487 0.172 0.000 1.187 46 N HN 0.579 nan 8.380 nan 0.000 0.507 47 F N 4.798 124.873 119.950 0.207 0.000 2.371 47 F HA 0.487 5.020 4.527 0.010 0.000 0.363 47 F C -0.670 175.313 175.800 0.305 0.000 1.122 47 F CA -1.243 56.903 58.000 0.243 0.000 1.129 47 F CB 0.270 39.393 39.000 0.206 0.000 1.173 47 F HN 0.262 nan 8.300 nan 0.000 0.489 48 I N 5.882 126.714 120.570 0.436 0.000 2.569 48 I HA 0.424 4.600 4.170 0.010 0.000 0.296 48 I C -0.101 176.079 176.117 0.105 0.000 1.028 48 I CA -0.561 60.880 61.300 0.236 0.000 1.082 48 I CB 1.165 39.351 38.000 0.311 0.000 1.264 48 I HN 0.644 nan 8.210 nan 0.000 0.429 49 C N 3.726 122.947 119.300 -0.131 0.000 3.293 49 C HA 0.970 5.436 4.460 0.010 0.000 0.362 49 C C -1.111 173.457 174.990 -0.703 0.000 1.539 49 C CA 0.255 59.066 59.018 -0.344 0.000 1.201 49 C CB 1.577 29.007 27.740 -0.516 0.000 1.770 49 C HN 1.107 nan 8.230 nan 0.000 0.440 50 A N 1.662 123.898 122.820 -0.972 0.000 2.489 50 A HA 0.579 4.905 4.320 0.010 0.000 0.293 50 A C -2.242 175.001 177.584 -0.567 0.000 1.004 50 A CA -0.334 51.125 52.037 -0.964 0.000 0.626 50 A CB 0.426 19.195 19.000 -0.386 0.000 1.345 50 A HN 0.738 nan 8.150 nan 0.000 0.447 51 D N 0.883 121.142 120.400 -0.236 0.000 2.255 51 D HA 0.468 5.114 4.640 0.010 0.000 0.249 51 D C -0.961 175.256 176.300 -0.138 0.000 1.078 51 D CA 0.610 54.615 54.000 0.008 0.000 0.896 51 D CB 1.295 42.186 40.800 0.151 0.000 1.194 51 D HN 0.408 nan 8.370 nan 0.000 0.429 52 D N 1.565 121.883 120.400 -0.137 0.000 2.411 52 D HA 0.312 4.958 4.640 0.010 0.000 0.225 52 D C -0.218 176.036 176.300 -0.077 0.000 1.156 52 D CA -0.378 53.478 54.000 -0.240 0.000 0.874 52 D CB 0.839 41.384 40.800 -0.425 0.000 1.034 52 D HN 0.316 nan 8.370 nan 0.000 0.502 53 A N 3.990 126.682 122.820 -0.212 0.000 2.430 53 A HA 0.137 4.463 4.320 0.010 0.000 0.243 53 A C 0.413 177.982 177.584 -0.025 0.000 1.254 53 A CA 0.015 51.989 52.037 -0.105 0.000 0.914 53 A CB -0.079 18.875 19.000 -0.076 0.000 0.998 53 A HN 0.652 nan 8.150 nan 0.000 0.515 54 H N -1.443 117.525 119.070 -0.170 0.000 2.630 54 H HA 0.623 5.183 4.556 0.007 0.000 0.343 54 H C 0.595 175.774 175.328 -0.248 0.000 1.232 54 H CA -0.275 55.607 56.048 -0.277 0.000 1.294 54 H CB 1.526 31.034 29.762 -0.423 0.000 1.746 54 H HN 0.531 nan 8.280 nan 0.000 0.593 55 G N -0.479 108.133 108.800 -0.313 0.000 2.428 55 G HA2 -0.178 3.788 3.960 0.010 0.000 0.681 55 G HA3 -0.178 3.788 3.960 0.010 0.000 0.681 55 G C 0.471 175.066 174.900 -0.508 0.000 1.340 55 G CA -0.213 44.632 45.100 -0.425 0.000 0.915 55 G HN 0.540 nan 8.290 nan 0.000 0.645 56 T N 1.654 115.977 114.554 -0.385 0.000 2.746 56 T HA -0.040 4.316 4.350 0.010 0.000 0.267 56 T C -0.072 174.508 174.700 -0.199 0.000 1.039 56 T CA 2.451 64.382 62.100 -0.282 0.000 1.142 56 T CB -0.716 68.086 68.868 -0.110 0.000 0.866 56 T HN 0.376 nan 8.240 nan 0.000 0.444 57 P HA -0.012 nan 4.420 nan 0.000 0.216 57 P C 1.453 178.713 177.300 -0.066 0.000 1.153 57 P CA 0.958 64.085 63.100 0.045 0.000 0.858 57 P CB -0.147 31.565 31.700 0.021 0.000 0.789 58 I N -1.753 118.735 120.570 -0.136 0.000 2.252 58 I HA -0.222 3.954 4.170 0.010 0.000 0.245 58 I C 2.502 178.478 176.117 -0.235 0.000 1.102 58 I CA 1.364 62.569 61.300 -0.158 0.000 1.385 58 I CB -0.444 37.486 38.000 -0.116 0.000 1.064 58 I HN -0.029 nan 8.210 nan 0.000 0.414 59 M N 0.762 120.207 119.600 -0.258 0.000 2.117 59 M HA -0.224 4.262 4.480 0.010 0.000 0.262 59 M C 2.235 178.391 176.300 -0.241 0.000 1.065 59 M CA 1.946 57.066 55.300 -0.300 0.000 1.114 59 M CB 0.005 32.439 32.600 -0.275 0.000 1.361 59 M HN 0.180 nan 8.290 nan 0.000 0.408 60 L N -0.127 120.972 121.223 -0.207 0.000 2.109 60 L HA -0.185 4.161 4.340 0.010 0.000 0.207 60 L C 2.562 179.372 176.870 -0.099 0.000 1.086 60 L CA 1.176 55.920 54.840 -0.160 0.000 0.760 60 L CB -0.701 41.245 42.059 -0.187 0.000 0.910 60 L HN 0.366 nan 8.230 nan 0.000 0.437 61 K N 0.585 120.932 120.400 -0.088 0.000 2.025 61 K HA -0.172 4.154 4.320 0.010 0.000 0.207 61 K C 2.196 178.734 176.600 -0.102 0.000 1.049 61 K CA 1.284 57.530 56.287 -0.067 0.000 0.933 61 K CB -0.078 32.386 32.500 -0.060 0.000 0.714 61 K HN 0.236 nan 8.250 nan 0.000 0.438 62 A N 1.215 123.939 122.820 -0.160 0.000 1.883 62 A HA -0.253 4.073 4.320 0.010 0.000 0.217 62 A C 2.034 179.533 177.584 -0.141 0.000 1.186 62 A CA 1.748 53.677 52.037 -0.180 0.000 0.624 62 A CB -0.653 18.178 19.000 -0.282 0.000 0.822 62 A HN 0.496 nan 8.150 nan 0.000 0.444 63 Q N -0.792 118.925 119.800 -0.138 0.000 2.124 63 Q HA -0.236 4.110 4.340 0.010 0.000 0.202 63 Q C 2.332 178.286 176.000 -0.076 0.000 0.977 63 Q CA 1.738 57.476 55.803 -0.107 0.000 0.850 63 Q CB -0.187 28.485 28.738 -0.109 0.000 0.901 63 Q HN 0.803 nan 8.270 nan 0.000 0.429 64 Q N -0.208 119.553 119.800 -0.065 0.000 2.083 64 Q HA -0.079 4.268 4.340 0.010 0.000 0.198 64 Q C 1.805 177.780 176.000 -0.042 0.000 0.969 64 Q CA 0.667 56.445 55.803 -0.042 0.000 0.838 64 Q CB 0.088 28.812 28.738 -0.024 0.000 0.900 64 Q HN 0.289 nan 8.270 nan 0.000 0.436 65 L N -0.263 120.928 121.223 -0.053 0.000 2.551 65 L HA 0.030 4.376 4.340 0.010 0.000 0.228 65 L C 1.095 177.933 176.870 -0.052 0.000 1.153 65 L CA 1.419 56.229 54.840 -0.050 0.000 0.851 65 L CB -1.257 40.767 42.059 -0.059 0.000 0.959 65 L HN 0.507 nan 8.230 nan 0.000 0.451 66 G N 1.586 110.350 108.800 -0.059 0.000 2.198 66 G HA2 -0.276 3.690 3.960 0.010 0.000 0.257 66 G HA3 -0.276 3.690 3.960 0.010 0.000 0.257 66 G C 0.245 175.107 174.900 -0.063 0.000 1.042 66 G CA 0.688 45.755 45.100 -0.056 0.000 0.791 66 G HN 0.505 nan 8.290 nan 0.000 0.502 67 I N -3.312 117.209 120.570 -0.082 0.000 2.969 67 I HA 0.817 4.993 4.170 0.010 0.000 0.307 67 I C 0.517 176.559 176.117 -0.124 0.000 1.149 67 I CA -0.791 60.456 61.300 -0.089 0.000 1.008 67 I CB 1.805 39.754 38.000 -0.084 0.000 1.232 67 I HN 0.226 nan 8.210 nan 0.000 0.435 68 T N 0.030 114.512 114.554 -0.120 0.000 2.926 68 T HA 0.259 4.615 4.350 0.010 0.000 0.307 68 T C -1.949 172.595 174.700 -0.260 0.000 1.059 68 T CA -0.941 61.062 62.100 -0.161 0.000 1.122 68 T CB 0.682 69.488 68.868 -0.103 0.000 0.972 68 T HN 0.524 nan 8.240 nan 0.000 0.545 69 P HA -0.054 nan 4.420 nan 0.000 0.218 69 P C 1.260 178.232 177.300 -0.546 0.000 1.148 69 P CA 0.910 63.558 63.100 -0.753 0.000 0.822 69 P CB 0.073 30.768 31.700 -1.675 0.000 0.784 70 E N -0.546 119.463 120.200 -0.320 0.000 2.077 70 E HA -0.221 4.135 4.350 0.010 0.000 0.193 70 E C 2.159 178.725 176.600 -0.058 0.000 0.989 70 E CA 1.094 57.459 56.400 -0.059 0.000 0.800 70 E CB -0.728 29.018 29.700 0.077 0.000 0.746 70 E HN 0.356 nan 8.360 nan 0.000 0.452 71 Q N 0.094 119.842 119.800 -0.087 0.000 2.046 71 Q HA -0.179 4.167 4.340 0.010 0.000 0.200 71 Q C 2.220 178.167 176.000 -0.088 0.000 0.975 71 Q CA 1.503 57.265 55.803 -0.068 0.000 0.836 71 Q CB -0.114 28.584 28.738 -0.067 0.000 0.896 71 Q HN 0.356 nan 8.270 nan 0.000 0.428 72 M N 0.836 120.358 119.600 -0.131 0.000 2.086 72 M HA -0.158 4.328 4.480 0.010 0.000 0.261 72 M C 2.144 178.369 176.300 -0.124 0.000 1.067 72 M CA 1.747 56.968 55.300 -0.133 0.000 1.116 72 M CB -0.226 32.273 32.600 -0.168 0.000 1.348 72 M HN 0.477 nan 8.290 nan 0.000 0.407 73 I N -2.446 118.048 120.570 -0.127 0.000 2.493 73 I HA 0.020 4.196 4.170 0.010 0.000 0.254 73 I C 2.116 178.193 176.117 -0.066 0.000 1.160 73 I CA 1.451 62.700 61.300 -0.086 0.000 1.445 73 I CB -1.393 36.590 38.000 -0.028 0.000 1.086 73 I HN 0.301 nan 8.210 nan 0.000 0.433 74 G N 1.287 110.059 108.800 -0.046 0.000 2.402 74 G HA2 -0.162 3.804 3.960 0.010 0.000 0.216 74 G HA3 -0.162 3.804 3.960 0.010 0.000 0.216 74 G C 1.512 176.378 174.900 -0.057 0.000 1.162 74 G CA 0.703 45.785 45.100 -0.028 0.000 0.777 74 G HN 0.558 nan 8.290 nan 0.000 0.539 75 E N -0.148 120.007 120.200 -0.075 0.000 2.106 75 E HA -0.012 4.344 4.350 0.010 0.000 0.192 75 E C 2.576 179.096 176.600 -0.134 0.000 0.984 75 E CA 0.607 56.956 56.400 -0.085 0.000 0.806 75 E CB -0.149 29.505 29.700 -0.076 0.000 0.750 75 E HN 0.285 nan 8.360 nan 0.000 0.458 76 M N 0.548 120.038 119.600 -0.184 0.000 2.175 76 M HA -0.103 4.383 4.480 0.010 0.000 0.264 76 M C 2.560 178.570 176.300 -0.482 0.000 1.063 76 M CA 0.910 56.001 55.300 -0.348 0.000 1.119 76 M CB -0.564 31.825 32.600 -0.351 0.000 1.377 76 M HN 0.068 nan 8.290 nan 0.000 0.415 77 S N 0.155 115.703 115.700 -0.254 0.000 2.368 77 S HA -0.171 4.305 4.470 0.010 0.000 0.225 77 S C 1.861 176.392 174.600 -0.115 0.000 1.030 77 S CA 1.177 59.304 58.200 -0.122 0.000 0.999 77 S CB 0.009 63.209 63.200 0.001 0.000 0.844 77 S HN 0.437 nan 8.310 nan 0.000 0.459 78 Q N 0.769 120.508 119.800 -0.102 0.000 2.084 78 Q HA -0.104 4.242 4.340 0.010 0.000 0.202 78 Q C 2.196 178.138 176.000 -0.097 0.000 0.978 78 Q CA 1.469 57.225 55.803 -0.077 0.000 0.844 78 Q CB -0.571 28.135 28.738 -0.053 0.000 0.898 78 Q HN 0.769 nan 8.270 nan 0.000 0.426 79 E N 0.135 120.258 120.200 -0.129 0.000 2.051 79 E HA -0.203 4.153 4.350 0.010 0.000 0.192 79 E C 1.791 178.336 176.600 -0.092 0.000 0.991 79 E CA 0.919 57.257 56.400 -0.104 0.000 0.799 79 E CB -0.021 29.614 29.700 -0.107 0.000 0.748 79 E HN 0.563 nan 8.360 nan 0.000 0.449 80 H N -0.130 118.793 119.070 -0.244 0.000 2.321 80 H HA -0.107 4.455 4.556 0.010 0.000 0.300 80 H C 2.399 177.433 175.328 -0.489 0.000 1.087 80 H CA 1.293 57.077 56.048 -0.440 0.000 1.319 80 H CB 0.097 29.699 29.762 -0.266 0.000 1.379 80 H HN 0.272 nan 8.280 nan 0.000 0.501 81 Q N -0.104 119.573 119.800 -0.204 0.000 2.167 81 Q HA -0.101 4.245 4.340 0.010 0.000 0.202 81 Q C 2.180 178.153 176.000 -0.045 0.000 0.970 81 Q CA 1.528 57.221 55.803 -0.183 0.000 0.855 81 Q CB 0.070 28.668 28.738 -0.233 0.000 0.911 81 Q HN 0.404 nan 8.270 nan 0.000 0.438 82 T N 1.109 115.624 114.554 -0.065 0.000 2.777 82 T HA -0.124 4.232 4.350 0.010 0.000 0.266 82 T C 1.091 175.787 174.700 -0.008 0.000 1.040 82 T CA 1.384 63.471 62.100 -0.021 0.000 1.141 82 T CB -0.196 68.654 68.868 -0.030 0.000 0.868 82 T HN 0.229 nan 8.240 nan 0.000 0.444 83 D N 0.632 120.977 120.400 -0.092 0.000 2.097 83 D HA 0.000 4.647 4.640 0.010 0.000 0.197 83 D C 1.832 178.182 176.300 0.084 0.000 0.984 83 D CA 0.948 54.908 54.000 -0.066 0.000 0.826 83 D CB -0.479 40.154 40.800 -0.280 0.000 0.973 83 D HN 0.429 nan 8.370 nan 0.000 0.460 84 F N 1.236 121.242 119.950 0.094 0.000 2.171 84 F HA -0.129 4.404 4.527 0.010 0.000 0.300 84 F C 2.507 178.414 175.800 0.178 0.000 1.090 84 F CA 0.626 58.715 58.000 0.148 0.000 1.293 84 F CB -0.109 39.007 39.000 0.192 0.000 1.013 84 F HN -0.066 nan 8.300 nan 0.000 0.486 85 A N 0.373 123.368 122.820 0.293 0.000 1.969 85 A HA -0.071 4.255 4.320 0.010 0.000 0.218 85 A C 2.445 180.119 177.584 0.151 0.000 1.169 85 A CA 1.600 53.752 52.037 0.192 0.000 0.635 85 A CB -1.492 17.584 19.000 0.127 0.000 0.810 85 A HN 0.396 nan 8.150 nan 0.000 0.445 86 G N -1.962 106.920 108.800 0.136 0.000 2.471 86 G HA2 -0.079 3.887 3.960 0.010 0.000 0.219 86 G HA3 -0.079 3.887 3.960 0.010 0.000 0.219 86 G C 0.989 175.849 174.900 -0.066 0.000 1.125 86 G CA 0.765 45.879 45.100 0.023 0.000 0.775 86 G HN 0.461 nan 8.290 nan 0.000 0.548 87 F N 0.511 120.542 119.950 0.135 0.000 2.664 87 F HA 0.269 4.802 4.527 0.010 0.000 0.303 87 F C 0.827 176.703 175.800 0.125 0.000 1.092 87 F CA -0.577 57.511 58.000 0.146 0.000 1.305 87 F CB 0.189 39.287 39.000 0.162 0.000 1.054 87 F HN 0.013 nan 8.300 nan 0.000 0.565 88 N N 1.279 120.112 118.700 0.220 0.000 2.740 88 N HA -0.178 4.568 4.740 0.010 0.000 0.248 88 N C -0.758 174.823 175.510 0.119 0.000 1.062 88 N CA 0.438 53.577 53.050 0.147 0.000 0.704 88 N CB -1.259 37.300 38.487 0.120 0.000 0.968 88 N HN 0.079 nan 8.380 nan 0.000 0.547 89 I N 1.134 121.754 120.570 0.084 0.000 2.363 89 I HA 0.009 4.185 4.170 0.010 0.000 0.292 89 I C 1.346 177.284 176.117 -0.299 0.000 1.075 89 I CA -0.042 61.181 61.300 -0.128 0.000 1.333 89 I CB 0.395 38.190 38.000 -0.341 0.000 1.415 89 I HN 0.133 nan 8.210 nan 0.000 0.502 90 S N 6.347 122.013 115.700 -0.057 0.000 3.811 90 S HA 0.187 4.663 4.470 0.010 0.000 0.205 90 S C 0.001 174.669 174.600 0.114 0.000 1.445 90 S CA -0.604 57.628 58.200 0.054 0.000 1.097 90 S CB -1.174 62.112 63.200 0.143 0.000 1.350 90 S HN 0.344 nan 8.310 nan 0.000 0.471 91 Y N 1.098 121.413 120.300 0.026 0.000 2.578 91 Y HA 0.100 4.657 4.550 0.012 0.000 0.339 91 Y C 1.443 177.399 175.900 0.093 0.000 1.231 91 Y CA -0.366 57.659 58.100 -0.123 0.000 1.461 91 Y CB 0.379 38.746 38.460 -0.156 0.000 1.323 91 Y HN 0.336 nan 8.280 nan 0.000 0.590 92 D N 0.445 121.030 120.400 0.309 0.000 2.305 92 D HA -0.038 4.608 4.640 0.010 0.000 0.206 92 D C -0.006 176.420 176.300 0.210 0.000 0.974 92 D CA 0.873 55.022 54.000 0.249 0.000 0.871 92 D CB 0.324 41.280 40.800 0.261 0.000 0.947 92 D HN 0.595 nan 8.370 nan 0.000 0.516 93 N N -0.667 118.163 118.700 0.217 0.000 2.516 93 N HA 0.067 4.813 4.740 0.010 0.000 0.268 93 N C -2.110 173.465 175.510 0.108 0.000 1.096 93 N CA -0.380 52.763 53.050 0.156 0.000 0.954 93 N CB 1.983 40.536 38.487 0.109 0.000 1.676 93 N HN -0.157 nan 8.380 nan 0.000 0.490 94 Y N 2.685 122.977 120.300 -0.014 0.000 2.349 94 Y HA 0.327 4.884 4.550 0.012 0.000 0.324 94 Y C -0.498 175.440 175.900 0.063 0.000 1.005 94 Y CA -0.291 57.743 58.100 -0.111 0.000 1.240 94 Y CB 0.509 38.834 38.460 -0.224 0.000 1.117 94 Y HN 0.726 nan 8.280 nan 0.000 0.463 95 H N 1.821 120.773 119.070 -0.198 0.000 3.678 95 H HA 0.743 5.303 4.556 0.006 0.000 0.241 95 H C -0.987 174.278 175.328 -0.106 0.000 1.605 95 H CA -0.251 55.754 56.048 -0.073 0.000 1.577 95 H CB 1.758 31.486 29.762 -0.058 0.000 0.844 95 H HN 0.439 nan 8.280 nan 0.000 0.817 96 S N -1.531 113.926 115.700 -0.405 0.000 2.537 96 S HA 0.250 4.726 4.470 0.010 0.000 0.270 96 S C 0.463 174.880 174.600 -0.305 0.000 1.142 96 S CA -0.001 58.002 58.200 -0.330 0.000 0.870 96 S CB 0.729 63.758 63.200 -0.284 0.000 1.112 96 S HN 0.789 nan 8.310 nan 0.000 0.466 97 T N 0.355 114.729 114.554 -0.300 0.000 3.035 97 T HA 0.019 4.375 4.350 0.010 0.000 0.268 97 T C 0.719 175.215 174.700 -0.340 0.000 1.109 97 T CA 1.106 63.003 62.100 -0.337 0.000 1.119 97 T CB -0.497 68.061 68.868 -0.516 0.000 0.900 97 T HN 0.657 nan 8.240 nan 0.000 0.503 98 H N 2.283 121.092 119.070 -0.435 0.000 2.788 98 H HA 0.562 5.126 4.556 0.014 0.000 0.254 98 H C -0.319 174.999 175.328 -0.017 0.000 1.541 98 H CA -0.603 55.324 56.048 -0.201 0.000 1.295 98 H CB -0.399 29.281 29.762 -0.138 0.000 1.592 98 H HN 0.440 nan 8.280 nan 0.000 0.545 99 S N 1.402 117.091 115.700 -0.018 0.000 2.596 99 S HA 0.174 4.651 4.470 0.010 0.000 0.270 99 S C 0.657 175.257 174.600 -0.000 0.000 1.155 99 S CA -1.001 57.156 58.200 -0.072 0.000 0.827 99 S CB 1.786 64.908 63.200 -0.130 0.000 1.130 99 S HN 0.351 nan 8.310 nan 0.000 0.467 100 E N 0.817 121.001 120.200 -0.026 0.000 2.106 100 E HA -0.050 4.306 4.350 0.010 0.000 0.192 100 E C 1.390 177.937 176.600 -0.088 0.000 0.984 100 E CA 1.760 58.114 56.400 -0.078 0.000 0.806 100 E CB -0.318 29.349 29.700 -0.054 0.000 0.750 100 E HN 0.710 nan 8.360 nan 0.000 0.458 101 E N 0.171 120.363 120.200 -0.013 0.000 2.051 101 E HA -0.146 4.210 4.350 0.010 0.000 0.192 101 E C 1.873 178.430 176.600 -0.071 0.000 0.991 101 E CA 1.350 57.718 56.400 -0.053 0.000 0.799 101 E CB -0.326 29.367 29.700 -0.012 0.000 0.748 101 E HN 0.333 nan 8.360 nan 0.000 0.449 102 N N 0.144 118.847 118.700 0.005 0.000 2.244 102 N HA -0.162 4.584 4.740 0.010 0.000 0.183 102 N C 1.963 177.389 175.510 -0.141 0.000 1.016 102 N CA 0.467 53.541 53.050 0.040 0.000 0.866 102 N CB 0.101 38.717 38.487 0.214 0.000 0.980 102 N HN 0.016 nan 8.380 nan 0.000 0.430 103 R N 1.009 121.205 120.500 -0.507 0.000 2.073 103 R HA -0.122 4.224 4.340 0.010 0.000 0.234 103 R C 2.073 178.076 176.300 -0.494 0.000 1.134 103 R CA 1.525 56.930 56.100 -1.158 0.000 0.952 103 R CB -0.039 29.619 30.300 -1.071 0.000 0.850 103 R HN 0.375 nan 8.270 nan 0.000 0.433 104 Q N 0.157 119.783 119.800 -0.289 0.000 2.124 104 Q HA -0.140 4.206 4.340 0.010 0.000 0.202 104 Q C 2.275 178.208 176.000 -0.113 0.000 0.977 104 Q CA 1.385 57.089 55.803 -0.165 0.000 0.850 104 Q CB -0.033 28.626 28.738 -0.133 0.000 0.901 104 Q HN 0.394 nan 8.270 nan 0.000 0.429 105 L N 0.026 121.174 121.223 -0.125 0.000 2.109 105 L HA -0.132 4.214 4.340 0.010 0.000 0.207 105 L C 2.404 179.235 176.870 -0.064 0.000 1.086 105 L CA 0.709 55.500 54.840 -0.082 0.000 0.760 105 L CB -0.189 41.797 42.059 -0.121 0.000 0.910 105 L HN 0.120 nan 8.230 nan 0.000 0.437 106 S N -0.454 115.181 115.700 -0.107 0.000 2.368 106 S HA -0.166 4.310 4.470 0.010 0.000 0.224 106 S C 1.818 176.327 174.600 -0.153 0.000 1.029 106 S CA 1.108 59.206 58.200 -0.170 0.000 0.988 106 S CB -0.118 63.000 63.200 -0.137 0.000 0.838 106 S HN 0.430 nan 8.310 nan 0.000 0.462 107 E N 0.587 120.775 120.200 -0.019 0.000 2.106 107 E HA -0.118 4.238 4.350 0.010 0.000 0.192 107 E C 2.073 178.770 176.600 0.161 0.000 0.984 107 E CA 0.767 57.262 56.400 0.157 0.000 0.806 107 E CB -0.202 29.559 29.700 0.102 0.000 0.750 107 E HN 0.265 nan 8.360 nan 0.000 0.458 108 L N 1.128 122.404 121.223 0.089 0.000 1.994 108 L HA -0.154 4.192 4.340 0.010 0.000 0.208 108 L C 2.076 179.036 176.870 0.150 0.000 1.071 108 L CA 1.570 56.480 54.840 0.116 0.000 0.745 108 L CB -0.270 41.864 42.059 0.125 0.000 0.892 108 L HN 0.084 nan 8.230 nan 0.000 0.431 109 I N -1.516 119.144 120.570 0.149 0.000 2.226 109 I HA -0.331 3.845 4.170 0.010 0.000 0.245 109 I C 2.417 178.612 176.117 0.130 0.000 1.100 109 I CA 1.636 63.033 61.300 0.162 0.000 1.374 109 I CB -0.471 37.594 38.000 0.108 0.000 1.057 109 I HN 0.392 nan 8.210 nan 0.000 0.413 110 Y N 1.981 122.276 120.300 -0.009 0.000 2.128 110 Y HA -0.343 4.200 4.550 -0.011 0.000 0.284 110 Y C 2.870 178.844 175.900 0.123 0.000 1.154 110 Y CA 1.776 59.907 58.100 0.052 0.000 1.149 110 Y CB -0.553 37.974 38.460 0.111 0.000 0.976 110 Y HN 0.275 nan 8.280 nan 0.000 0.505 111 S N 0.185 115.908 115.700 0.038 0.000 2.368 111 S HA -0.225 4.251 4.470 0.010 0.000 0.225 111 S C 2.063 176.624 174.600 -0.064 0.000 1.030 111 S CA 1.350 59.516 58.200 -0.056 0.000 0.999 111 S CB -0.594 62.646 63.200 0.066 0.000 0.844 111 S HN 0.569 nan 8.310 nan 0.000 0.459 112 R N 0.825 121.338 120.500 0.021 0.000 2.075 112 R HA 0.175 4.521 4.340 0.010 0.000 0.232 112 R C 2.456 178.816 176.300 0.099 0.000 1.126 112 R CA 1.416 57.550 56.100 0.056 0.000 0.963 112 R CB -0.645 29.712 30.300 0.095 0.000 0.858 112 R HN 0.414 nan 8.270 nan 0.000 0.435 113 L N 0.718 122.019 121.223 0.130 0.000 2.046 113 L HA -0.180 4.166 4.340 0.010 0.000 0.208 113 L C 2.621 179.581 176.870 0.151 0.000 1.077 113 L CA 1.378 56.401 54.840 0.304 0.000 0.747 113 L CB -0.371 41.873 42.059 0.309 0.000 0.896 113 L HN 0.166 nan 8.230 nan 0.000 0.432 114 K N 0.397 120.724 120.400 -0.122 0.000 2.057 114 K HA -0.234 4.092 4.320 0.010 0.000 0.206 114 K C 2.086 178.607 176.600 -0.132 0.000 1.050 114 K CA 1.469 57.634 56.287 -0.203 0.000 0.935 114 K CB 0.035 32.258 32.500 -0.462 0.000 0.715 114 K HN 0.242 nan 8.250 nan 0.000 0.439 115 E N 0.454 120.590 120.200 -0.106 0.000 2.153 115 E HA -0.174 4.182 4.350 0.010 0.000 0.194 115 E C 0.826 177.361 176.600 -0.108 0.000 0.988 115 E CA 1.234 57.583 56.400 -0.085 0.000 0.811 115 E CB 0.020 29.690 29.700 -0.051 0.000 0.746 115 E HN 0.401 nan 8.360 nan 0.000 0.466 116 N N -0.794 117.837 118.700 -0.115 0.000 2.383 116 N HA 0.063 4.809 4.740 0.010 0.000 0.192 116 N C 0.423 175.549 175.510 -0.639 0.000 1.141 116 N CA 0.233 53.117 53.050 -0.277 0.000 0.851 116 N CB 0.628 39.060 38.487 -0.092 0.000 0.976 116 N HN 0.277 nan 8.380 nan 0.000 0.465 117 G N 0.636 109.202 108.800 -0.389 0.000 2.147 117 G HA2 -0.288 3.678 3.960 0.010 0.000 0.244 117 G HA3 -0.288 3.678 3.960 0.010 0.000 0.244 117 G C 0.286 174.999 174.900 -0.311 0.000 1.005 117 G CA -0.172 44.719 45.100 -0.349 0.000 0.713 117 G HN 0.448 nan 8.290 nan 0.000 0.515 118 F N -0.330 119.701 119.950 0.135 0.000 2.664 118 F HA 0.440 4.970 4.527 0.005 0.000 0.303 118 F C 0.891 176.859 175.800 0.281 0.000 1.092 118 F CA -0.505 57.634 58.000 0.232 0.000 1.305 118 F CB 0.529 39.808 39.000 0.465 0.000 1.054 118 F HN 0.047 nan 8.300 nan 0.000 0.565 119 I N 1.851 122.604 120.570 0.304 0.000 2.406 119 I HA 0.313 4.489 4.170 0.010 0.000 0.290 119 I C -0.371 175.862 176.117 0.194 0.000 0.999 119 I CA -0.779 60.692 61.300 0.284 0.000 1.124 119 I CB 1.380 39.466 38.000 0.144 0.000 1.289 119 I HN -0.110 nan 8.210 nan 0.000 0.441 120 K N 5.098 125.667 120.400 0.282 0.000 2.267 120 K HA 0.510 4.836 4.320 0.010 0.000 0.246 120 K C -0.599 176.203 176.600 0.338 0.000 0.954 120 K CA -0.853 55.573 56.287 0.232 0.000 0.824 120 K CB 1.896 34.513 32.500 0.194 0.000 1.167 120 K HN 0.380 nan 8.250 nan 0.000 0.431 121 N N 1.912 120.764 118.700 0.253 0.000 2.400 121 N HA 0.375 5.121 4.740 0.010 0.000 0.288 121 N C -0.631 175.050 175.510 0.286 0.000 1.024 121 N CA -0.455 52.807 53.050 0.353 0.000 0.894 121 N CB 2.228 40.856 38.487 0.235 0.000 1.173 121 N HN 0.395 nan 8.380 nan 0.000 0.487 122 R N 0.425 121.154 120.500 0.382 0.000 2.566 122 R HA 0.294 4.640 4.340 0.010 0.000 0.271 122 R C -1.299 175.160 176.300 0.266 0.000 1.071 122 R CA -0.423 55.808 56.100 0.218 0.000 0.915 122 R CB 1.417 31.687 30.300 -0.049 0.000 1.228 122 R HN 0.406 nan 8.270 nan 0.000 0.449 123 T N 5.221 119.861 114.554 0.143 0.000 2.806 123 T HA 0.471 4.827 4.350 0.010 0.000 0.290 123 T C 0.131 174.881 174.700 0.083 0.000 0.966 123 T CA -0.415 61.756 62.100 0.119 0.000 1.060 123 T CB 0.425 69.339 68.868 0.077 0.000 0.927 123 T HN 0.488 nan 8.240 nan 0.000 0.485 124 I N -0.736 119.870 120.570 0.060 0.000 3.002 124 I HA 0.843 5.019 4.170 0.010 0.000 0.310 124 I C -0.422 175.690 176.117 -0.009 0.000 1.087 124 I CA -0.987 60.311 61.300 -0.004 0.000 1.017 124 I CB 2.403 40.343 38.000 -0.099 0.000 1.226 124 I HN 0.476 nan 8.210 nan 0.000 0.443 125 S N 2.289 117.993 115.700 0.007 0.000 2.475 125 S HA 0.522 4.998 4.470 0.010 0.000 0.298 125 S C -0.855 173.788 174.600 0.071 0.000 1.119 125 S CA -0.324 57.911 58.200 0.058 0.000 1.085 125 S CB 1.020 64.256 63.200 0.060 0.000 1.028 125 S HN 0.796 nan 8.310 nan 0.000 0.489 126 Q N 3.678 123.588 119.800 0.184 0.000 2.435 126 Q HA 0.419 4.765 4.340 0.010 0.000 0.282 126 Q C -1.419 174.805 176.000 0.374 0.000 1.020 126 Q CA -0.781 55.165 55.803 0.239 0.000 0.820 126 Q CB 1.284 30.123 28.738 0.169 0.000 1.436 126 Q HN 0.734 nan 8.270 nan 0.000 0.395 127 L N 2.930 124.321 121.223 0.280 0.000 2.525 127 L HA 0.074 4.420 4.340 0.010 0.000 0.278 127 L C -0.712 176.330 176.870 0.286 0.000 1.218 127 L CA 0.556 55.534 54.840 0.231 0.000 0.878 127 L CB 0.014 42.171 42.059 0.164 0.000 1.127 127 L HN 0.560 nan 8.230 nan 0.000 0.492 128 Y N 2.815 123.096 120.300 -0.031 0.000 2.442 128 Y HA 0.252 4.808 4.550 0.009 0.000 0.344 128 Y C -0.507 175.298 175.900 -0.158 0.000 0.976 128 Y CA -1.247 56.708 58.100 -0.242 0.000 1.040 128 Y CB 1.587 39.749 38.460 -0.496 0.000 1.228 128 Y HN 0.484 nan 8.280 nan 0.000 0.451 129 D N 8.165 128.140 120.400 -0.709 0.000 2.411 129 D HA 0.230 4.876 4.640 0.010 0.000 0.225 129 D C -1.901 173.890 176.300 -0.850 0.000 1.156 129 D CA -2.294 51.376 54.000 -0.549 0.000 0.874 129 D CB 1.734 42.312 40.800 -0.370 0.000 1.034 129 D HN 0.400 nan 8.370 nan 0.000 0.502 130 P HA -0.111 nan 4.420 nan 0.000 0.221 130 P C 1.099 178.286 177.300 -0.188 0.000 1.150 130 P CA 0.711 63.657 63.100 -0.257 0.000 0.800 130 P CB 0.747 32.432 31.700 -0.024 0.000 0.787 131 E N 0.610 120.701 120.200 -0.182 0.000 2.021 131 E HA -0.174 4.182 4.350 0.010 0.000 0.189 131 E C 2.148 178.665 176.600 -0.139 0.000 0.980 131 E CA 0.977 57.303 56.400 -0.123 0.000 0.803 131 E CB -0.093 29.549 29.700 -0.097 0.000 0.766 131 E HN -0.107 nan 8.360 nan 0.000 0.449 132 K N -0.038 120.252 120.400 -0.183 0.000 2.217 132 K HA -0.009 4.317 4.320 0.010 0.000 0.202 132 K C 0.521 177.004 176.600 -0.195 0.000 1.051 132 K CA 1.153 57.339 56.287 -0.168 0.000 0.952 132 K CB -0.016 32.381 32.500 -0.172 0.000 0.736 132 K HN 0.296 nan 8.250 nan 0.000 0.453 133 G N 1.337 109.939 108.800 -0.330 0.000 2.341 133 G HA2 -0.227 3.739 3.960 0.010 0.000 0.278 133 G HA3 -0.227 3.739 3.960 0.010 0.000 0.278 133 G C -0.266 174.472 174.900 -0.271 0.000 1.111 133 G CA 0.549 45.463 45.100 -0.309 0.000 0.982 133 G HN 0.478 nan 8.290 nan 0.000 0.502 134 M N -1.822 117.460 119.600 -0.530 0.000 2.471 134 M HA 0.787 5.273 4.480 0.010 0.000 0.284 134 M C -0.942 175.238 176.300 -0.200 0.000 1.203 134 M CA -1.215 53.974 55.300 -0.186 0.000 0.915 134 M CB 1.260 33.795 32.600 -0.109 0.000 1.734 134 M HN -0.056 nan 8.290 nan 0.000 0.485 135 F N 2.211 122.259 119.950 0.163 0.000 2.459 135 F HA 0.478 5.011 4.527 0.010 0.000 0.346 135 F C -0.157 175.686 175.800 0.071 0.000 1.128 135 F CA -0.003 58.117 58.000 0.199 0.000 1.268 135 F CB 0.835 39.954 39.000 0.198 0.000 1.161 135 F HN 0.429 nan 8.300 nan 0.000 0.583 136 L N 4.987 126.367 121.223 0.263 0.000 2.287 136 L HA 0.416 4.763 4.340 0.010 0.000 0.287 136 L C -2.332 174.690 176.870 0.253 0.000 1.022 136 L CA -2.069 52.887 54.840 0.194 0.000 0.814 136 L CB 1.260 43.412 42.059 0.154 0.000 1.217 136 L HN 0.345 nan 8.230 nan 0.000 0.420 137 P HA 0.077 nan 4.420 nan 0.000 0.272 137 P C 0.031 177.506 177.300 0.292 0.000 1.230 137 P CA -0.378 62.904 63.100 0.305 0.000 0.788 137 P CB 0.745 32.686 31.700 0.402 0.000 0.949 138 D N 1.370 121.892 120.400 0.202 0.000 2.133 138 D HA -0.216 4.430 4.640 0.010 0.000 0.192 138 D C 1.700 178.078 176.300 0.130 0.000 1.001 138 D CA 1.530 55.621 54.000 0.153 0.000 0.844 138 D CB -0.359 40.508 40.800 0.112 0.000 0.944 138 D HN 0.530 nan 8.370 nan 0.000 0.447 139 R N -0.024 120.524 120.500 0.079 0.000 2.341 139 R HA -0.059 4.287 4.340 0.010 0.000 0.213 139 R C 1.027 177.194 176.300 -0.221 0.000 1.082 139 R CA 0.699 56.749 56.100 -0.083 0.000 1.017 139 R CB -0.610 29.555 30.300 -0.225 0.000 0.860 139 R HN 0.176 nan 8.270 nan 0.000 0.473 140 F N 0.891 120.916 119.950 0.125 0.000 2.684 140 F HA 0.298 4.831 4.527 0.011 0.000 0.298 140 F C -0.209 175.626 175.800 0.059 0.000 1.120 140 F CA -0.565 57.498 58.000 0.104 0.000 1.332 140 F CB 1.254 40.297 39.000 0.073 0.000 0.986 140 F HN -0.238 nan 8.300 nan 0.000 0.524 141 V N 1.593 121.594 119.914 0.146 0.000 2.487 141 V HA 0.407 4.533 4.120 0.010 0.000 0.298 141 V C -0.367 175.695 176.094 -0.054 0.000 1.028 141 V CA -1.019 61.318 62.300 0.062 0.000 0.860 141 V CB 1.888 33.766 31.823 0.091 0.000 0.991 141 V HN 0.206 nan 8.190 nan 0.000 0.427 142 K N 3.034 123.336 120.400 -0.164 0.000 2.443 142 K HA 1.002 5.328 4.320 0.010 0.000 0.251 142 K C -0.182 176.307 176.600 -0.185 0.000 0.972 142 K CA -0.652 55.435 56.287 -0.334 0.000 0.833 142 K CB 2.963 35.003 32.500 -0.766 0.000 1.317 142 K HN 0.917 nan 8.250 nan 0.000 0.441 143 G N 0.147 108.853 108.800 -0.156 0.000 2.348 143 G HA2 0.249 4.215 3.960 0.010 0.000 0.296 143 G HA3 0.249 4.215 3.960 0.010 0.000 0.296 143 G C -1.536 173.327 174.900 -0.063 0.000 1.258 143 G CA -0.787 44.257 45.100 -0.093 0.000 0.868 143 G HN 0.486 nan 8.290 nan 0.000 0.488 144 T N 0.225 114.743 114.554 -0.060 0.000 2.806 144 T HA 0.415 4.771 4.350 0.010 0.000 0.290 144 T C 0.399 175.048 174.700 -0.085 0.000 0.966 144 T CA -0.027 62.043 62.100 -0.050 0.000 1.060 144 T CB 0.985 69.824 68.868 -0.048 0.000 0.927 144 T HN 0.904 nan 8.240 nan 0.000 0.485 145 C N 6.596 125.866 119.300 -0.051 0.000 2.590 145 C HA 0.158 4.624 4.460 0.010 0.000 0.411 145 C C -0.895 173.991 174.990 -0.175 0.000 1.420 145 C CA -1.475 57.480 59.018 -0.106 0.000 1.643 145 C CB -0.121 27.653 27.740 0.056 0.000 2.528 145 C HN 0.691 nan 8.230 nan 0.000 0.606 146 P HA -0.100 nan 4.420 nan 0.000 0.218 146 P C 1.069 178.302 177.300 -0.113 0.000 1.149 146 P CA 1.553 64.513 63.100 -0.234 0.000 0.817 146 P CB 0.084 31.582 31.700 -0.335 0.000 0.785 147 K N -0.345 120.014 120.400 -0.070 0.000 2.017 147 K HA 0.002 4.329 4.320 0.010 0.000 0.207 147 K C 2.232 178.834 176.600 0.004 0.000 1.035 147 K CA 1.686 57.972 56.287 -0.002 0.000 0.947 147 K CB -1.626 30.907 32.500 0.055 0.000 0.749 147 K HN 0.273 nan 8.250 nan 0.000 0.443 148 C N 1.029 120.341 119.300 0.020 0.000 2.618 148 C HA 0.326 4.792 4.460 0.010 0.000 0.264 148 C C 0.378 175.372 174.990 0.007 0.000 1.334 148 C CA -0.424 58.605 59.018 0.019 0.000 1.731 148 C CB -0.417 27.343 27.740 0.033 0.000 1.852 148 C HN 0.404 nan 8.230 nan 0.000 0.566 149 K N 0.646 121.042 120.400 -0.007 0.000 3.281 149 K HA -0.141 4.186 4.320 0.010 0.000 0.295 149 K C -0.014 176.584 176.600 -0.003 0.000 1.233 149 K CA 1.062 57.340 56.287 -0.015 0.000 0.866 149 K CB -2.543 29.948 32.500 -0.014 0.000 1.265 149 K HN 0.676 nan 8.250 nan 0.000 0.482 150 S N 2.303 118.011 115.700 0.013 0.000 2.531 150 S HA 0.241 4.717 4.470 0.010 0.000 0.279 150 S C -1.555 173.057 174.600 0.019 0.000 1.305 150 S CA -0.769 57.445 58.200 0.023 0.000 1.058 150 S CB 1.081 64.306 63.200 0.041 0.000 0.899 150 S HN 0.124 nan 8.310 nan 0.000 0.493 151 P HA 0.204 nan 4.420 nan 0.000 0.276 151 P C -0.801 176.510 177.300 0.018 0.000 1.252 151 P CA -0.194 62.908 63.100 0.005 0.000 0.802 151 P CB 0.343 32.043 31.700 0.001 0.000 1.035 152 D N -1.512 118.882 120.400 -0.010 0.000 2.699 152 D HA -0.117 4.529 4.640 0.010 0.000 0.239 152 D C -0.199 176.125 176.300 0.040 0.000 1.136 152 D CA 1.023 55.013 54.000 -0.016 0.000 0.668 152 D CB -0.920 39.912 40.800 0.054 0.000 1.060 152 D HN 0.404 nan 8.370 nan 0.000 0.429 153 Q N -0.317 119.488 119.800 0.009 0.000 2.230 153 Q HA 0.469 4.815 4.340 0.010 0.000 0.253 153 Q C -0.073 175.952 176.000 0.042 0.000 0.919 153 Q CA -0.331 55.546 55.803 0.123 0.000 0.908 153 Q CB 0.983 29.815 28.738 0.157 0.000 1.245 153 Q HN 0.212 nan 8.270 nan 0.000 0.437 154 Y N -0.469 119.853 120.300 0.036 0.000 2.420 154 Y HA 0.524 5.080 4.550 0.010 0.000 0.334 154 Y C 1.246 177.156 175.900 0.016 0.000 1.094 154 Y CA 0.403 58.511 58.100 0.013 0.000 1.126 154 Y CB 1.451 39.888 38.460 -0.039 0.000 1.217 154 Y HN 0.873 nan 8.280 nan 0.000 0.462 155 G N 2.114 111.011 108.800 0.161 0.000 2.566 155 G HA2 -0.370 3.596 3.960 0.010 0.000 0.280 155 G HA3 -0.370 3.596 3.960 0.010 0.000 0.280 155 G C 0.125 175.075 174.900 0.084 0.000 1.225 155 G CA 0.508 45.670 45.100 0.103 0.000 0.966 155 G HN 0.890 nan 8.290 nan 0.000 0.560 156 D N 0.760 121.149 120.400 -0.018 0.000 2.336 156 D HA 0.367 5.013 4.640 0.010 0.000 0.228 156 D C 0.554 176.521 176.300 -0.554 0.000 1.120 156 D CA 0.509 54.407 54.000 -0.169 0.000 0.839 156 D CB -0.496 40.252 40.800 -0.086 0.000 0.932 156 D HN 0.950 nan 8.370 nan 0.000 0.509 157 N N -1.526 116.903 118.700 -0.450 0.000 2.484 157 N HA 0.263 5.009 4.740 0.010 0.000 0.269 157 N C -1.802 173.611 175.510 -0.162 0.000 1.237 157 N CA -1.025 51.742 53.050 -0.472 0.000 0.838 157 N CB 1.511 39.861 38.487 -0.228 0.000 1.593 157 N HN 0.049 nan 8.380 nan 0.000 0.485 158 C N 1.036 120.302 119.300 -0.056 0.000 2.295 158 C HA 0.420 4.886 4.460 0.010 0.000 0.331 158 C C 0.971 175.993 174.990 0.053 0.000 1.280 158 C CA -0.370 58.715 59.018 0.110 0.000 1.746 158 C CB -0.251 27.619 27.740 0.217 0.000 2.328 158 C HN 0.899 nan 8.230 nan 0.000 0.521 159 E N 2.883 123.117 120.200 0.058 0.000 2.494 159 E HA -0.012 4.344 4.350 0.010 0.000 0.193 159 E C 1.175 177.795 176.600 0.033 0.000 1.074 159 E CA 0.312 56.731 56.400 0.031 0.000 0.867 159 E CB 0.458 30.173 29.700 0.024 0.000 0.924 159 E HN 0.751 nan 8.360 nan 0.000 0.502 160 V N -0.007 119.935 119.914 0.048 0.000 2.635 160 V HA -0.137 3.989 4.120 0.010 0.000 0.233 160 V C 2.272 178.389 176.094 0.039 0.000 1.097 160 V CA 1.171 63.495 62.300 0.041 0.000 1.134 160 V CB -0.002 31.849 31.823 0.046 0.000 0.841 160 V HN 0.571 nan 8.190 nan 0.000 0.496 161 C N 0.623 119.954 119.300 0.052 0.000 2.594 161 C HA 0.542 5.009 4.460 0.010 0.000 0.265 161 C C 2.013 177.029 174.990 0.044 0.000 1.351 161 C CA -0.021 59.026 59.018 0.048 0.000 1.744 161 C CB -0.495 27.280 27.740 0.059 0.000 1.890 161 C HN 1.072 nan 8.230 nan 0.000 0.551 162 G N 0.798 109.623 108.800 0.042 0.000 2.162 162 G HA2 0.045 4.011 3.960 0.010 0.000 0.260 162 G HA3 0.045 4.011 3.960 0.010 0.000 0.260 162 G C 0.317 175.224 174.900 0.011 0.000 0.976 162 G CA 0.428 45.539 45.100 0.018 0.000 0.655 162 G HN 1.540 nan 8.290 nan 0.000 0.533 163 A N 0.176 123.029 122.820 0.055 0.000 2.445 163 A HA 0.686 5.013 4.320 0.010 0.000 0.242 163 A C 0.917 178.452 177.584 -0.082 0.000 1.075 163 A CA 1.278 53.359 52.037 0.075 0.000 0.777 163 A CB 0.283 19.409 19.000 0.211 0.000 1.013 163 A HN 1.781 nan 8.150 nan 0.000 0.493 164 T N -0.626 113.866 114.554 -0.102 0.000 2.888 164 T HA 0.778 5.135 4.350 0.010 0.000 0.284 164 T C -0.670 173.914 174.700 -0.193 0.000 1.017 164 T CA -0.339 61.577 62.100 -0.308 0.000 1.022 164 T CB 1.119 69.903 68.868 -0.140 0.000 1.013 164 T HN 1.475 nan 8.240 nan 0.000 0.465 165 Y N -1.928 118.388 120.300 0.027 0.000 2.810 165 Y HA 0.680 5.236 4.550 0.010 0.000 0.355 165 Y C -0.488 175.430 175.900 0.030 0.000 1.211 165 Y CA -1.533 56.583 58.100 0.026 0.000 1.112 165 Y CB 0.496 38.969 38.460 0.022 0.000 1.383 165 Y HN 0.762 nan 8.280 nan 0.000 0.458 166 S N 1.500 117.374 115.700 0.290 0.000 2.548 166 S HA 0.344 4.820 4.470 0.010 0.000 0.277 166 S C -1.885 172.876 174.600 0.268 0.000 1.315 166 S CA -1.116 57.205 58.200 0.202 0.000 1.050 166 S CB 0.737 64.014 63.200 0.129 0.000 0.918 166 S HN 0.552 nan 8.310 nan 0.000 0.497 167 P HA -0.110 nan 4.420 nan 0.000 0.220 167 P C 1.411 178.779 177.300 0.114 0.000 1.144 167 P CA 1.392 64.605 63.100 0.188 0.000 0.800 167 P CB -0.223 31.562 31.700 0.142 0.000 0.772 168 T N -3.686 110.927 114.554 0.098 0.000 3.007 168 T HA -0.092 4.264 4.350 0.010 0.000 0.270 168 T C 1.446 176.160 174.700 0.023 0.000 1.107 168 T CA 0.959 63.095 62.100 0.060 0.000 1.118 168 T CB -0.688 68.217 68.868 0.062 0.000 0.889 168 T HN 0.260 nan 8.240 nan 0.000 0.506 169 E N 0.425 120.633 120.200 0.013 0.000 2.442 169 E HA 0.247 4.604 4.350 0.010 0.000 0.195 169 E C 0.211 176.702 176.600 -0.182 0.000 1.030 169 E CA -0.279 56.075 56.400 -0.076 0.000 0.869 169 E CB 0.008 29.658 29.700 -0.083 0.000 0.857 169 E HN 0.534 nan 8.360 nan 0.000 0.505 170 L N 1.981 123.116 121.223 -0.145 0.000 2.490 170 L HA 0.056 4.402 4.340 0.010 0.000 0.274 170 L C 0.389 177.192 176.870 -0.111 0.000 1.201 170 L CA 0.112 54.855 54.840 -0.162 0.000 0.869 170 L CB 0.402 42.430 42.059 -0.052 0.000 1.123 170 L HN 0.018 nan 8.230 nan 0.000 0.484 171 I N 3.768 124.268 120.570 -0.117 0.000 2.395 171 I HA 0.048 4.224 4.170 0.010 0.000 0.289 171 I C 0.319 176.401 176.117 -0.058 0.000 1.023 171 I CA -0.346 60.907 61.300 -0.078 0.000 1.350 171 I CB 0.642 38.596 38.000 -0.076 0.000 1.409 171 I HN 0.660 nan 8.210 nan 0.000 0.507 172 E N 3.129 123.303 120.200 -0.044 0.000 2.230 172 E HA -0.173 4.183 4.350 0.010 0.000 0.206 172 E C -2.247 174.328 176.600 -0.041 0.000 1.309 172 E CA 0.052 56.430 56.400 -0.037 0.000 0.697 172 E CB -1.481 28.198 29.700 -0.035 0.000 1.146 172 E HN 0.406 nan 8.360 nan 0.000 0.363 173 P HA 0.039 nan 4.420 nan 0.000 0.267 173 P C 0.014 177.291 177.300 -0.038 0.000 1.200 173 P CA 0.557 63.637 63.100 -0.034 0.000 0.772 173 P CB 0.677 32.369 31.700 -0.013 0.000 0.855 174 K N 0.740 121.110 120.400 -0.050 0.000 2.525 174 K HA 0.327 4.653 4.320 0.010 0.000 0.254 174 K C -0.717 175.857 176.600 -0.042 0.000 0.934 174 K CA -0.657 55.601 56.287 -0.049 0.000 0.802 174 K CB 2.110 34.573 32.500 -0.063 0.000 1.295 174 K HN 0.273 nan 8.250 nan 0.000 0.433 175 S N 1.160 116.844 115.700 -0.027 0.000 2.531 175 S HA 0.108 4.584 4.470 0.010 0.000 0.279 175 S C 1.229 175.843 174.600 0.023 0.000 1.305 175 S CA -0.486 57.714 58.200 -0.000 0.000 1.058 175 S CB 0.441 63.623 63.200 -0.030 0.000 0.899 175 S HN 0.323 nan 8.310 nan 0.000 0.493 176 V N 5.842 125.811 119.914 0.091 0.000 2.970 176 V HA -0.071 4.055 4.120 0.010 0.000 0.260 176 V C 1.966 178.150 176.094 0.150 0.000 1.100 176 V CA 1.264 63.649 62.300 0.141 0.000 1.122 176 V CB -0.409 31.575 31.823 0.268 0.000 0.721 176 V HN 0.822 nan 8.190 nan 0.000 0.483 177 V N 0.465 120.444 119.914 0.108 0.000 2.379 177 V HA -0.069 4.058 4.120 0.010 0.000 0.243 177 V C 2.256 178.349 176.094 -0.002 0.000 1.035 177 V CA 1.990 64.314 62.300 0.039 0.000 1.035 177 V CB 0.022 31.820 31.823 -0.042 0.000 0.673 177 V HN 0.716 nan 8.190 nan 0.000 0.457 178 S N -1.409 114.278 115.700 -0.022 0.000 2.554 178 S HA 0.387 4.863 4.470 0.010 0.000 0.227 178 S C 1.615 176.199 174.600 -0.027 0.000 1.050 178 S CA 0.870 59.049 58.200 -0.035 0.000 0.927 178 S CB 1.201 64.362 63.200 -0.063 0.000 0.859 178 S HN 1.127 nan 8.310 nan 0.000 0.494 179 G N 1.388 110.175 108.800 -0.022 0.000 2.176 179 G HA2 -0.108 3.858 3.960 0.010 0.000 0.253 179 G HA3 -0.108 3.858 3.960 0.010 0.000 0.253 179 G C 0.378 175.258 174.900 -0.033 0.000 0.979 179 G CA 0.037 45.123 45.100 -0.024 0.000 0.641 179 G HN 1.283 nan 8.290 nan 0.000 0.530 180 A N 0.015 122.809 122.820 -0.043 0.000 2.346 180 A HA 0.667 4.993 4.320 0.010 0.000 0.252 180 A C 0.791 178.348 177.584 -0.044 0.000 1.089 180 A CA 1.049 53.057 52.037 -0.047 0.000 0.797 180 A CB 0.284 19.244 19.000 -0.065 0.000 1.047 180 A HN 0.788 nan 8.150 nan 0.000 0.494 181 T N 3.929 118.461 114.554 -0.037 0.000 2.761 181 T HA 0.432 4.788 4.350 0.010 0.000 0.296 181 T C -2.161 172.522 174.700 -0.027 0.000 0.934 181 T CA -0.413 61.670 62.100 -0.027 0.000 1.091 181 T CB 0.412 69.269 68.868 -0.019 0.000 0.896 181 T HN 0.576 nan 8.240 nan 0.000 0.515 182 P HA 0.440 nan 4.420 nan 0.000 0.277 182 P C -0.782 176.534 177.300 0.026 0.000 1.240 182 P CA -0.465 62.630 63.100 -0.008 0.000 0.798 182 P CB 1.270 32.974 31.700 0.007 0.000 0.979 183 V N 2.983 122.933 119.914 0.060 0.000 3.040 183 V HA 0.401 4.527 4.120 0.010 0.000 0.312 183 V C -0.278 175.881 176.094 0.108 0.000 1.115 183 V CA -1.261 61.083 62.300 0.074 0.000 0.998 183 V CB 2.235 34.100 31.823 0.070 0.000 1.042 183 V HN 0.375 nan 8.190 nan 0.000 0.433 184 M N 4.993 124.647 119.600 0.089 0.000 2.219 184 M HA 0.440 4.926 4.480 0.010 0.000 0.353 184 M C -0.184 176.171 176.300 0.092 0.000 1.304 184 M CA 0.513 55.877 55.300 0.107 0.000 1.115 184 M CB 0.204 32.852 32.600 0.080 0.000 1.664 184 M HN 0.670 nan 8.290 nan 0.000 0.459 185 R N 1.582 122.168 120.500 0.142 0.000 2.673 185 R HA 0.378 4.724 4.340 0.010 0.000 0.281 185 R C -1.393 175.047 176.300 0.233 0.000 0.991 185 R CA -0.676 55.473 56.100 0.081 0.000 0.896 185 R CB 1.830 31.989 30.300 -0.235 0.000 1.201 185 R HN 0.547 nan 8.270 nan 0.000 0.457 186 D N 0.619 121.099 120.400 0.134 0.000 2.312 186 D HA 0.361 5.007 4.640 0.010 0.000 0.248 186 D C -0.835 175.552 176.300 0.146 0.000 1.086 186 D CA 0.318 54.389 54.000 0.119 0.000 0.948 186 D CB 1.791 42.629 40.800 0.063 0.000 1.162 186 D HN 0.372 nan 8.370 nan 0.000 0.446 187 S N 0.035 115.774 115.700 0.065 0.000 2.560 187 S HA 0.145 4.621 4.470 0.010 0.000 0.283 187 S C -1.394 173.245 174.600 0.066 0.000 1.141 187 S CA -0.857 57.353 58.200 0.017 0.000 0.902 187 S CB 1.114 64.195 63.200 -0.198 0.000 1.104 187 S HN 0.403 nan 8.310 nan 0.000 0.454 188 E N 3.448 123.651 120.200 0.006 0.000 2.289 188 E HA 0.278 4.634 4.350 0.010 0.000 0.278 188 E C -0.814 175.715 176.600 -0.119 0.000 1.032 188 E CA -0.218 56.207 56.400 0.041 0.000 0.854 188 E CB 0.465 30.195 29.700 0.050 0.000 1.046 188 E HN 0.674 nan 8.360 nan 0.000 0.409 189 H N 3.877 122.912 119.070 -0.058 0.000 2.731 189 H HA 0.315 4.878 4.556 0.012 0.000 0.368 189 H C -0.736 174.660 175.328 0.114 0.000 1.168 189 H CA -0.747 55.159 56.048 -0.238 0.000 1.181 189 H CB 1.333 30.918 29.762 -0.296 0.000 1.743 189 H HN 0.479 nan 8.280 nan 0.000 0.547 190 F N 1.740 121.655 119.950 -0.058 0.000 2.436 190 F HA 0.323 4.855 4.527 0.008 0.000 0.340 190 F C -0.509 175.251 175.800 -0.066 0.000 1.113 190 F CA -0.819 57.235 58.000 0.091 0.000 1.022 190 F CB 1.094 40.153 39.000 0.100 0.000 1.128 190 F HN 0.232 nan 8.300 nan 0.000 0.466 191 F N 2.474 122.641 119.950 0.362 0.000 2.532 191 F HA 0.361 4.894 4.527 0.011 0.000 0.321 191 F C -0.439 175.590 175.800 0.382 0.000 1.089 191 F CA -1.186 56.989 58.000 0.293 0.000 0.926 191 F CB 1.538 40.676 39.000 0.230 0.000 1.168 191 F HN 0.221 nan 8.300 nan 0.000 0.459 192 F N 2.613 122.810 119.950 0.412 0.000 2.411 192 F HA 0.298 4.833 4.527 0.013 0.000 0.350 192 F C 0.477 176.566 175.800 0.481 0.000 1.114 192 F CA -1.272 56.984 58.000 0.427 0.000 1.135 192 F CB 0.670 39.924 39.000 0.422 0.000 1.120 192 F HN 0.407 nan 8.300 nan 0.000 0.495 193 D N 6.186 126.513 120.400 -0.121 0.000 2.688 193 D HA 0.004 4.650 4.640 0.010 0.000 0.228 193 D C 1.339 177.460 176.300 -0.297 0.000 1.116 193 D CA 0.126 54.079 54.000 -0.080 0.000 1.023 193 D CB -0.227 40.665 40.800 0.154 0.000 1.100 193 D HN 0.665 nan 8.370 nan 0.000 0.487 194 L N 3.538 124.584 121.223 -0.295 0.000 2.043 194 L HA -0.024 4.322 4.340 0.010 0.000 0.212 194 L C -0.983 176.000 176.870 0.189 0.000 1.075 194 L CA 1.853 56.681 54.840 -0.019 0.000 0.752 194 L CB -1.052 41.196 42.059 0.315 0.000 0.891 194 L HN 0.208 nan 8.230 nan 0.000 0.432 195 P HA -0.137 nan 4.420 nan 0.000 0.218 195 P C 1.717 179.063 177.300 0.077 0.000 1.146 195 P CA 1.645 64.822 63.100 0.128 0.000 0.813 195 P CB -0.074 31.687 31.700 0.103 0.000 0.778 196 S N -1.896 113.817 115.700 0.021 0.000 2.474 196 S HA -0.052 4.424 4.470 0.010 0.000 0.235 196 S C 0.909 175.294 174.600 -0.357 0.000 0.997 196 S CA 0.954 59.055 58.200 -0.166 0.000 0.949 196 S CB -0.815 62.254 63.200 -0.219 0.000 0.766 196 S HN 0.186 nan 8.310 nan 0.000 0.517 197 F N 0.501 120.426 119.950 -0.042 0.000 2.641 197 F HA 0.330 4.861 4.527 0.008 0.000 0.302 197 F C 2.043 177.856 175.800 0.022 0.000 1.098 197 F CA -0.384 57.601 58.000 -0.024 0.000 1.318 197 F CB -0.460 38.519 39.000 -0.034 0.000 1.035 197 F HN 0.082 nan 8.300 nan 0.000 0.551 198 S N 0.874 116.660 115.700 0.144 0.000 2.369 198 S HA -0.263 4.213 4.470 0.010 0.000 0.225 198 S C 2.079 176.656 174.600 -0.038 0.000 1.043 198 S CA 2.237 60.487 58.200 0.083 0.000 1.074 198 S CB -0.151 63.074 63.200 0.042 0.000 0.962 198 S HN 0.531 nan 8.310 nan 0.000 0.433 199 E N 0.214 120.388 120.200 -0.042 0.000 2.077 199 E HA -0.155 4.202 4.350 0.010 0.000 0.193 199 E C 2.220 178.806 176.600 -0.022 0.000 0.989 199 E CA 1.259 57.618 56.400 -0.068 0.000 0.800 199 E CB -0.262 29.408 29.700 -0.050 0.000 0.746 199 E HN 0.499 nan 8.360 nan 0.000 0.452 200 M N 1.021 120.646 119.600 0.040 0.000 2.117 200 M HA -0.158 4.328 4.480 0.010 0.000 0.262 200 M C 2.069 178.450 176.300 0.136 0.000 1.065 200 M CA 1.556 56.906 55.300 0.084 0.000 1.114 200 M CB -0.364 32.313 32.600 0.128 0.000 1.361 200 M HN 0.128 nan 8.290 nan 0.000 0.408 201 L N -0.167 121.164 121.223 0.180 0.000 2.093 201 L HA -0.228 4.119 4.340 0.010 0.000 0.208 201 L C 2.536 179.566 176.870 0.267 0.000 1.085 201 L CA 1.193 56.222 54.840 0.316 0.000 0.755 201 L CB -0.653 41.657 42.059 0.419 0.000 0.904 201 L HN 0.387 nan 8.230 nan 0.000 0.435 202 Q N -0.296 119.439 119.800 -0.108 0.000 2.119 202 Q HA -0.171 4.175 4.340 0.010 0.000 0.201 202 Q C 2.452 178.423 176.000 -0.048 0.000 0.972 202 Q CA 1.480 57.083 55.803 -0.333 0.000 0.847 202 Q CB -0.223 28.166 28.738 -0.581 0.000 0.903 202 Q HN 0.565 nan 8.270 nan 0.000 0.433 203 A N 0.147 122.979 122.820 0.019 0.000 1.930 203 A HA -0.193 4.133 4.320 0.010 0.000 0.217 203 A C 1.679 179.359 177.584 0.161 0.000 1.175 203 A CA 1.125 53.200 52.037 0.063 0.000 0.627 203 A CB -0.890 18.146 19.000 0.060 0.000 0.815 203 A HN 0.618 nan 8.150 nan 0.000 0.443 204 W N 1.410 122.716 121.300 0.011 0.000 2.388 204 W HA -0.104 4.564 4.660 0.014 0.000 0.294 204 W C 2.130 178.669 176.519 0.034 0.000 1.212 204 W CA 2.030 59.389 57.345 0.023 0.000 1.271 204 W CB -0.806 28.676 29.460 0.037 0.000 1.126 204 W HN 0.289 nan 8.180 nan 0.000 0.535 205 T N 1.068 115.660 114.554 0.062 0.000 2.788 205 T HA -0.234 4.122 4.350 0.010 0.000 0.268 205 T C 1.639 176.278 174.700 -0.102 0.000 1.044 205 T CA 1.988 64.039 62.100 -0.082 0.000 1.139 205 T CB -0.321 68.640 68.868 0.155 0.000 0.867 205 T HN 0.368 nan 8.240 nan 0.000 0.454 206 R N 1.516 121.994 120.500 -0.037 0.000 2.334 206 R HA 0.226 4.572 4.340 0.010 0.000 0.220 206 R C 2.075 178.352 176.300 -0.039 0.000 0.917 206 R CA 0.678 56.751 56.100 -0.044 0.000 1.073 206 R CB -0.303 29.980 30.300 -0.028 0.000 1.056 206 R HN 0.367 nan 8.270 nan 0.000 0.506 207 S N 0.001 115.679 115.700 -0.037 0.000 2.481 207 S HA 0.064 4.540 4.470 0.010 0.000 0.231 207 S C 1.627 176.205 174.600 -0.035 0.000 0.996 207 S CA 0.517 58.714 58.200 -0.005 0.000 0.942 207 S CB -0.114 63.127 63.200 0.069 0.000 0.768 207 S HN 0.645 nan 8.310 nan 0.000 0.520 208 G N 0.354 109.103 108.800 -0.084 0.000 2.175 208 G HA2 -0.187 3.779 3.960 0.010 0.000 0.244 208 G HA3 -0.187 3.779 3.960 0.010 0.000 0.244 208 G C 0.884 175.733 174.900 -0.085 0.000 0.982 208 G CA 0.282 45.334 45.100 -0.080 0.000 0.641 208 G HN 1.131 nan 8.290 nan 0.000 0.527 209 A N -0.244 122.510 122.820 -0.110 0.000 1.874 209 A HA 0.604 4.930 4.320 0.010 0.000 0.214 209 A C 1.493 178.997 177.584 -0.133 0.000 1.189 209 A CA 1.117 53.107 52.037 -0.077 0.000 0.615 209 A CB -0.109 18.879 19.000 -0.020 0.000 0.830 209 A HN 0.744 nan 8.150 nan 0.000 0.443 210 L N 0.518 121.573 121.223 -0.281 0.000 2.473 210 L HA 0.099 4.445 4.340 0.010 0.000 0.268 210 L C 0.354 177.110 176.870 -0.189 0.000 1.215 210 L CA -0.472 54.197 54.840 -0.285 0.000 0.823 210 L CB 0.242 42.030 42.059 -0.452 0.000 1.099 210 L HN 0.432 nan 8.230 nan 0.000 0.483 211 Q N 0.858 120.562 119.800 -0.160 0.000 2.361 211 Q HA -0.080 4.266 4.340 0.010 0.000 0.276 211 Q C 0.950 176.856 176.000 -0.156 0.000 1.022 211 Q CA 0.219 55.937 55.803 -0.141 0.000 0.898 211 Q CB 0.765 29.422 28.738 -0.135 0.000 1.246 211 Q HN 0.525 nan 8.270 nan 0.000 0.410 212 E N 2.236 122.354 120.200 -0.137 0.000 2.086 212 E HA -0.343 4.013 4.350 0.010 0.000 0.200 212 E C 1.263 177.773 176.600 -0.151 0.000 1.012 212 E CA 1.823 58.143 56.400 -0.133 0.000 0.812 212 E CB 0.189 29.822 29.700 -0.112 0.000 0.743 212 E HN 0.628 nan 8.360 nan 0.000 0.453 213 Q N -0.307 119.402 119.800 -0.152 0.000 2.170 213 Q HA -0.135 4.211 4.340 0.010 0.000 0.203 213 Q C 2.280 178.154 176.000 -0.210 0.000 0.976 213 Q CA 1.461 57.162 55.803 -0.169 0.000 0.858 213 Q CB 0.146 28.791 28.738 -0.156 0.000 0.907 213 Q HN 0.230 nan 8.270 nan 0.000 0.433 214 V N 0.661 120.450 119.914 -0.208 0.000 2.323 214 V HA -0.215 3.911 4.120 0.010 0.000 0.244 214 V C 2.247 178.169 176.094 -0.286 0.000 1.041 214 V CA 1.670 63.826 62.300 -0.240 0.000 1.025 214 V CB -0.905 30.798 31.823 -0.200 0.000 0.656 214 V HN 0.381 nan 8.190 nan 0.000 0.451 215 A N 0.440 123.114 122.820 -0.243 0.000 1.908 215 A HA -0.289 4.037 4.320 0.010 0.000 0.218 215 A C 2.031 179.482 177.584 -0.221 0.000 1.181 215 A CA 2.372 54.279 52.037 -0.218 0.000 0.627 215 A CB -0.917 17.977 19.000 -0.176 0.000 0.818 215 A HN 0.704 nan 8.150 nan 0.000 0.445 216 N N -0.677 117.889 118.700 -0.223 0.000 2.120 216 N HA -0.159 4.587 4.740 0.010 0.000 0.188 216 N C 1.793 177.101 175.510 -0.336 0.000 1.024 216 N CA 1.170 54.087 53.050 -0.222 0.000 0.852 216 N CB -0.096 38.277 38.487 -0.190 0.000 1.003 216 N HN 0.203 nan 8.380 nan 0.000 0.424 217 K N 1.177 121.297 120.400 -0.467 0.000 2.057 217 K HA -0.028 4.298 4.320 0.010 0.000 0.207 217 K C 1.935 177.841 176.600 -1.156 0.000 1.049 217 K CA 1.110 56.919 56.287 -0.796 0.000 0.931 217 K CB -0.241 31.741 32.500 -0.863 0.000 0.714 217 K HN 0.288 nan 8.250 nan 0.000 0.440 218 M N 0.689 119.776 119.600 -0.855 0.000 2.159 218 M HA -0.192 4.294 4.480 0.010 0.000 0.263 218 M C 1.991 177.959 176.300 -0.553 0.000 1.063 218 M CA 1.399 56.271 55.300 -0.713 0.000 1.110 218 M CB -0.198 32.166 32.600 -0.393 0.000 1.374 218 M HN 0.011 nan 8.290 nan 0.000 0.411 219 Q N 0.508 120.160 119.800 -0.246 0.000 2.170 219 Q HA -0.160 4.186 4.340 0.010 0.000 0.203 219 Q C 1.722 177.682 176.000 -0.065 0.000 0.976 219 Q CA 1.480 57.292 55.803 0.015 0.000 0.858 219 Q CB -0.395 28.339 28.738 -0.007 0.000 0.907 219 Q HN 0.635 nan 8.270 nan 0.000 0.433 220 E N -0.730 119.314 120.200 -0.261 0.000 2.077 220 E HA -0.167 4.189 4.350 0.010 0.000 0.193 220 E C 1.781 178.353 176.600 -0.048 0.000 0.989 220 E CA 0.718 57.000 56.400 -0.196 0.000 0.800 220 E CB -0.041 29.459 29.700 -0.333 0.000 0.746 220 E HN 0.430 nan 8.360 nan 0.000 0.452 221 W N -0.012 121.185 121.300 -0.170 0.000 2.388 221 W HA -0.035 4.632 4.660 0.012 0.000 0.294 221 W C 1.877 178.316 176.519 -0.134 0.000 1.212 221 W CA 0.513 57.752 57.345 -0.177 0.000 1.271 221 W CB -1.053 28.206 29.460 -0.334 0.000 1.126 221 W HN 0.101 nan 8.180 nan 0.000 0.535 222 F N 0.757 120.808 119.950 0.168 0.000 2.186 222 F HA -0.197 4.335 4.527 0.009 0.000 0.299 222 F C 2.423 178.268 175.800 0.076 0.000 1.090 222 F CA 1.383 59.439 58.000 0.094 0.000 1.307 222 F CB -0.525 38.502 39.000 0.044 0.000 1.019 222 F HN -0.154 nan 8.300 nan 0.000 0.489 223 E N 0.637 120.978 120.200 0.235 0.000 2.077 223 E HA -0.160 4.196 4.350 0.010 0.000 0.193 223 E C 2.084 178.761 176.600 0.127 0.000 0.989 223 E CA 1.830 58.315 56.400 0.142 0.000 0.800 223 E CB -0.392 29.359 29.700 0.085 0.000 0.746 223 E HN 0.097 nan 8.360 nan 0.000 0.452 224 S N -0.699 115.086 115.700 0.142 0.000 2.399 224 S HA 0.148 4.624 4.470 0.010 0.000 0.231 224 S C 0.699 175.375 174.600 0.127 0.000 1.022 224 S CA 0.892 59.169 58.200 0.127 0.000 0.983 224 S CB -0.405 62.885 63.200 0.151 0.000 0.803 224 S HN 0.643 nan 8.310 nan 0.000 0.480 225 G N 0.845 109.743 108.800 0.164 0.000 3.225 225 G HA2 -0.097 3.869 3.960 0.010 0.000 0.686 225 G HA3 -0.097 3.869 3.960 0.010 0.000 0.686 225 G C -0.811 174.189 174.900 0.166 0.000 1.105 225 G CA -1.000 44.195 45.100 0.158 0.000 0.831 225 G HN 0.281 nan 8.290 nan 0.000 0.578 226 L N 2.444 123.781 121.223 0.191 0.000 2.439 226 L HA 0.466 4.812 4.340 0.010 0.000 0.269 226 L C 0.705 177.679 176.870 0.173 0.000 1.179 226 L CA -0.506 54.447 54.840 0.188 0.000 0.828 226 L CB 0.906 43.089 42.059 0.207 0.000 1.106 226 L HN 0.565 nan 8.230 nan 0.000 0.467 227 Q N 1.718 121.639 119.800 0.203 0.000 2.496 227 Q HA 0.398 4.744 4.340 0.010 0.000 0.286 227 Q C -0.996 175.177 176.000 0.288 0.000 1.103 227 Q CA -0.858 55.066 55.803 0.202 0.000 0.813 227 Q CB 2.022 30.867 28.738 0.178 0.000 1.444 227 Q HN 0.509 nan 8.270 nan 0.000 0.443 228 Q N 0.307 120.267 119.800 0.268 0.000 2.392 228 Q HA 0.114 4.460 4.340 0.010 0.000 0.262 228 Q C -0.875 175.485 176.000 0.600 0.000 1.003 228 Q CA 0.141 56.168 55.803 0.374 0.000 0.888 228 Q CB 0.748 29.643 28.738 0.262 0.000 1.260 228 Q HN 0.434 nan 8.270 nan 0.000 0.435 229 W N 3.439 124.987 121.300 0.413 0.000 2.417 229 W HA 0.164 4.831 4.660 0.011 0.000 0.315 229 W C -0.914 175.708 176.519 0.172 0.000 1.045 229 W CA -1.212 56.294 57.345 0.269 0.000 1.221 229 W CB 0.916 30.375 29.460 -0.001 0.000 1.309 229 W HN 0.477 nan 8.180 nan 0.000 0.453 230 D N 6.131 126.440 120.400 -0.151 0.000 2.346 230 D HA 0.016 4.662 4.640 0.010 0.000 0.260 230 D C 0.849 176.654 176.300 -0.826 0.000 1.252 230 D CA 0.242 53.734 54.000 -0.846 0.000 0.895 230 D CB 0.415 40.793 40.800 -0.703 0.000 1.097 230 D HN 0.560 nan 8.370 nan 0.000 0.489 231 I N 0.886 121.071 120.570 -0.643 0.000 3.927 231 I HA 0.224 4.400 4.170 0.010 0.000 0.332 231 I C -0.066 175.924 176.117 -0.211 0.000 1.485 231 I CA -0.585 60.411 61.300 -0.507 0.000 1.131 231 I CB 0.109 37.858 38.000 -0.419 0.000 1.092 231 I HN 0.118 nan 8.210 nan 0.000 0.410 232 S N 0.820 116.327 115.700 -0.321 0.000 2.566 232 S HA 0.753 5.229 4.470 0.010 0.000 0.298 232 S C -0.429 173.866 174.600 -0.509 0.000 1.083 232 S CA -0.822 57.123 58.200 -0.425 0.000 0.978 232 S CB 2.579 65.359 63.200 -0.699 0.000 1.073 232 S HN 0.212 nan 8.310 nan 0.000 0.491 233 R N 1.119 121.274 120.500 -0.575 0.000 2.673 233 R HA 0.476 4.822 4.340 0.010 0.000 0.281 233 R C -1.576 174.438 176.300 -0.477 0.000 0.991 233 R CA -0.519 55.238 56.100 -0.572 0.000 0.896 233 R CB 1.575 31.366 30.300 -0.848 0.000 1.201 233 R HN 0.779 nan 8.270 nan 0.000 0.457 234 D N 0.576 120.788 120.400 -0.314 0.000 2.329 234 D HA 0.420 5.066 4.640 0.010 0.000 0.246 234 D C 0.088 176.426 176.300 0.063 0.000 1.111 234 D CA -0.122 53.819 54.000 -0.097 0.000 0.941 234 D CB 0.899 41.719 40.800 0.032 0.000 1.169 234 D HN 0.535 nan 8.370 nan 0.000 0.441 235 A N 1.750 124.669 122.820 0.165 0.000 2.386 235 A HA 0.386 4.712 4.320 0.010 0.000 0.248 235 A C -2.037 175.627 177.584 0.133 0.000 1.082 235 A CA -0.947 51.181 52.037 0.153 0.000 0.789 235 A CB -0.188 18.970 19.000 0.263 0.000 1.025 235 A HN 0.455 nan 8.150 nan 0.000 0.490 236 P HA 0.376 nan 4.420 nan 0.000 0.279 236 P C -1.354 175.916 177.300 -0.050 0.000 1.239 236 P CA 0.352 63.445 63.100 -0.012 0.000 0.789 236 P CB 0.612 32.294 31.700 -0.031 0.000 0.933 237 Y N 1.849 121.870 120.300 -0.464 0.000 2.565 237 Y HA 0.425 4.980 4.550 0.008 0.000 0.330 237 Y C -1.773 173.791 175.900 -0.561 0.000 1.150 237 Y CA -1.210 56.559 58.100 -0.552 0.000 1.055 237 Y CB 1.646 39.652 38.460 -0.758 0.000 1.337 237 Y HN 0.230 nan 8.280 nan 0.000 0.457 238 F N 4.888 124.354 119.950 -0.807 0.000 2.313 238 F HA 0.756 5.293 4.527 0.017 0.000 0.369 238 F C 0.015 175.415 175.800 -0.668 0.000 1.109 238 F CA 0.147 57.792 58.000 -0.592 0.000 1.132 238 F CB 0.350 39.054 39.000 -0.492 0.000 1.291 238 F HN 0.631 nan 8.300 nan 0.000 0.496 239 G N 4.357 112.609 108.800 -0.912 0.000 2.364 239 G HA2 0.210 4.176 3.960 0.010 0.000 0.286 239 G HA3 0.210 4.176 3.960 0.010 0.000 0.286 239 G C -1.745 172.920 174.900 -0.391 0.000 1.241 239 G CA -0.942 43.427 45.100 -1.217 0.000 0.887 239 G HN 0.301 nan 8.290 nan 0.000 0.484 240 F N 1.652 121.561 119.950 -0.068 0.000 2.404 240 F HA 0.413 4.966 4.527 0.043 0.000 0.345 240 F C 0.836 176.576 175.800 -0.100 0.000 1.110 240 F CA -0.649 57.391 58.000 0.066 0.000 1.130 240 F CB 1.456 40.604 39.000 0.247 0.000 1.129 240 F HN 0.235 nan 8.300 nan 0.000 0.500 241 E N 3.423 123.543 120.200 -0.133 0.000 2.373 241 E HA 0.206 4.562 4.350 0.010 0.000 0.267 241 E C -0.365 175.853 176.600 -0.636 0.000 1.032 241 E CA -0.305 55.698 56.400 -0.661 0.000 0.889 241 E CB 1.237 30.607 29.700 -0.550 0.000 0.984 241 E HN 0.446 nan 8.360 nan 0.000 0.425 242 I N 4.468 124.528 120.570 -0.850 0.000 2.441 242 I HA 0.132 4.308 4.170 0.010 0.000 0.287 242 I C -2.051 173.828 176.117 -0.396 0.000 1.049 242 I CA -2.179 58.567 61.300 -0.924 0.000 1.381 242 I CB 0.563 38.034 38.000 -0.882 0.000 1.409 242 I HN 0.186 nan 8.210 nan 0.000 0.523 243 P HA 0.065 nan 4.420 nan 0.000 0.265 243 P C -0.266 177.037 177.300 0.005 0.000 1.193 243 P CA 0.321 63.401 63.100 -0.034 0.000 0.765 243 P CB 0.201 31.957 31.700 0.094 0.000 0.823 244 N N 0.149 118.844 118.700 -0.008 0.000 2.778 244 N HA -0.223 4.523 4.740 0.010 0.000 0.249 244 N C -0.309 175.214 175.510 0.021 0.000 1.069 244 N CA 0.805 53.861 53.050 0.011 0.000 0.831 244 N CB -1.414 37.094 38.487 0.035 0.000 1.142 244 N HN 0.497 nan 8.380 nan 0.000 0.573 245 A N -0.182 122.630 122.820 -0.013 0.000 3.159 245 A HA 0.502 4.828 4.320 0.010 0.000 0.330 245 A C -2.593 174.920 177.584 -0.118 0.000 1.032 245 A CA -1.084 50.960 52.037 0.011 0.000 0.841 245 A CB 0.651 19.758 19.000 0.178 0.000 1.093 245 A HN -0.077 nan 8.150 nan 0.000 0.478 246 P HA 0.232 nan 4.420 nan 0.000 0.262 246 P C 1.234 178.454 177.300 -0.134 0.000 1.182 246 P CA 2.193 65.222 63.100 -0.118 0.000 0.761 246 P CB 0.703 32.367 31.700 -0.061 0.000 0.795 247 G N 1.220 109.924 108.800 -0.160 0.000 2.184 247 G HA2 -0.216 3.750 3.960 0.010 0.000 0.264 247 G HA3 -0.216 3.750 3.960 0.010 0.000 0.264 247 G C -0.001 174.820 174.900 -0.132 0.000 0.975 247 G CA -0.039 45.013 45.100 -0.080 0.000 0.642 247 G HN 0.505 nan 8.290 nan 0.000 0.536 248 K N -0.288 119.909 120.400 -0.338 0.000 2.207 248 K HA 0.727 5.053 4.320 0.010 0.000 0.255 248 K C -0.902 175.330 176.600 -0.613 0.000 0.941 248 K CA -0.664 55.366 56.287 -0.428 0.000 0.825 248 K CB 1.751 33.918 32.500 -0.554 0.000 1.119 248 K HN 0.193 nan 8.250 nan 0.000 0.430 249 Y N 0.184 120.173 120.300 -0.519 0.000 2.570 249 Y HA 0.418 4.978 4.550 0.016 0.000 0.345 249 Y C 0.059 175.643 175.900 -0.528 0.000 1.014 249 Y CA -1.064 56.734 58.100 -0.504 0.000 1.063 249 Y CB 1.225 39.461 38.460 -0.373 0.000 1.272 249 Y HN 0.373 nan 8.280 nan 0.000 0.477 250 F N 1.703 121.613 119.950 -0.067 0.000 2.456 250 F HA 0.105 4.625 4.527 -0.011 0.000 0.358 250 F C 0.153 175.916 175.800 -0.062 0.000 1.095 250 F CA -0.524 57.423 58.000 -0.089 0.000 1.216 250 F CB 0.288 39.291 39.000 0.006 0.000 1.125 250 F HN 0.408 nan 8.300 nan 0.000 0.549 251 Y N 3.864 124.138 120.300 -0.043 0.000 2.597 251 Y HA -0.008 4.547 4.550 0.009 0.000 0.336 251 Y C 1.146 177.121 175.900 0.126 0.000 1.216 251 Y CA -0.199 57.872 58.100 -0.048 0.000 1.463 251 Y CB 0.632 39.013 38.460 -0.132 0.000 1.303 251 Y HN 0.470 nan 8.280 nan 0.000 0.576 252 V N 7.202 127.038 119.914 -0.130 0.000 2.317 252 V HA -0.332 3.794 4.120 0.010 0.000 0.251 252 V C 1.567 177.402 176.094 -0.432 0.000 1.065 252 V CA 2.473 64.623 62.300 -0.250 0.000 1.049 252 V CB -0.723 30.956 31.823 -0.240 0.000 0.651 252 V HN 0.951 nan 8.190 nan 0.000 0.450 253 W N -0.959 119.923 121.300 -0.698 0.000 2.611 253 W HA 0.011 4.676 4.660 0.009 0.000 0.251 253 W C 2.193 178.733 176.519 0.035 0.000 1.265 253 W CA 0.724 57.900 57.345 -0.283 0.000 1.295 253 W CB 0.060 29.502 29.460 -0.031 0.000 1.129 253 W HN 0.232 nan 8.180 nan 0.000 0.630 254 L N 1.077 122.369 121.223 0.116 0.000 2.102 254 L HA -0.106 4.240 4.340 0.010 0.000 0.202 254 L C 1.716 178.577 176.870 -0.015 0.000 1.076 254 L CA 2.629 57.509 54.840 0.066 0.000 0.761 254 L CB -1.243 40.734 42.059 -0.137 0.000 0.921 254 L HN 0.087 nan 8.230 nan 0.000 0.444 255 D N -0.312 120.052 120.400 -0.060 0.000 2.323 255 D HA -0.038 4.608 4.640 0.010 0.000 0.209 255 D C 1.906 178.090 176.300 -0.193 0.000 0.973 255 D CA 0.947 54.911 54.000 -0.061 0.000 0.874 255 D CB 0.002 40.864 40.800 0.103 0.000 0.930 255 D HN 0.250 nan 8.370 nan 0.000 0.521 256 A N 1.938 124.568 122.820 -0.316 0.000 1.851 256 A HA -0.085 4.241 4.320 0.010 0.000 0.216 256 A C 0.250 177.432 177.584 -0.670 0.000 1.195 256 A CA 1.864 53.582 52.037 -0.532 0.000 0.622 256 A CB -1.779 16.753 19.000 -0.781 0.000 0.831 256 A HN 0.363 nan 8.150 nan 0.000 0.444 257 P HA -0.081 nan 4.420 nan 0.000 0.221 257 P C 1.369 178.134 177.300 -0.893 0.000 1.150 257 P CA 0.906 63.275 63.100 -1.218 0.000 0.800 257 P CB -0.211 30.578 31.700 -1.518 0.000 0.787 258 I N -0.114 120.209 120.570 -0.411 0.000 2.756 258 I HA -0.104 4.072 4.170 0.010 0.000 0.262 258 I C 2.537 178.559 176.117 -0.158 0.000 1.225 258 I CA 1.236 62.465 61.300 -0.118 0.000 1.472 258 I CB -1.062 36.912 38.000 -0.044 0.000 1.094 258 I HN -0.008 nan 8.210 nan 0.000 0.454 259 G N 0.198 108.827 108.800 -0.285 0.000 2.448 259 G HA2 -0.242 3.724 3.960 0.010 0.000 0.219 259 G HA3 -0.242 3.724 3.960 0.010 0.000 0.219 259 G C 1.468 176.310 174.900 -0.097 0.000 1.127 259 G CA 0.463 45.432 45.100 -0.219 0.000 0.766 259 G HN 0.384 nan 8.290 nan 0.000 0.552 260 Y N 0.154 120.412 120.300 -0.070 0.000 2.181 260 Y HA -0.095 4.461 4.550 0.009 0.000 0.288 260 Y C 3.087 179.077 175.900 0.150 0.000 1.146 260 Y CA 1.046 59.205 58.100 0.098 0.000 1.164 260 Y CB -0.153 38.452 38.460 0.243 0.000 0.982 260 Y HN 0.135 nan 8.280 nan 0.000 0.515 261 M N -0.590 119.058 119.600 0.081 0.000 2.132 261 M HA -0.108 4.379 4.480 0.010 0.000 0.263 261 M C 2.565 178.927 176.300 0.104 0.000 1.065 261 M CA 1.654 56.825 55.300 -0.215 0.000 1.122 261 M CB -0.772 31.459 32.600 -0.615 0.000 1.365 261 M HN 0.342 nan 8.290 nan 0.000 0.411 262 G N -0.568 108.256 108.800 0.041 0.000 2.442 262 G HA2 -0.234 3.732 3.960 0.010 0.000 0.219 262 G HA3 -0.234 3.732 3.960 0.010 0.000 0.219 262 G C 1.645 176.611 174.900 0.111 0.000 1.141 262 G CA 1.306 46.440 45.100 0.056 0.000 0.763 262 G HN 0.455 nan 8.290 nan 0.000 0.554 263 S N -0.614 115.187 115.700 0.168 0.000 2.383 263 S HA -0.066 4.410 4.470 0.010 0.000 0.227 263 S C 2.022 176.715 174.600 0.154 0.000 1.026 263 S CA 1.123 59.401 58.200 0.130 0.000 0.981 263 S CB -0.355 62.940 63.200 0.159 0.000 0.818 263 S HN 0.307 nan 8.310 nan 0.000 0.472 264 F N 2.295 122.339 119.950 0.157 0.000 2.206 264 F HA 0.170 4.702 4.527 0.008 0.000 0.298 264 F C 2.163 178.094 175.800 0.218 0.000 1.090 264 F CA 1.562 59.693 58.000 0.218 0.000 1.323 264 F CB -0.472 38.765 39.000 0.396 0.000 1.028 264 F HN 0.151 nan 8.300 nan 0.000 0.492 265 K N 0.221 120.730 120.400 0.182 0.000 2.057 265 K HA -0.272 4.054 4.320 0.010 0.000 0.207 265 K C 2.058 178.534 176.600 -0.206 0.000 1.049 265 K CA 1.747 57.968 56.287 -0.109 0.000 0.931 265 K CB -0.426 31.848 32.500 -0.376 0.000 0.714 265 K HN 0.289 nan 8.250 nan 0.000 0.440 266 N N 0.588 119.155 118.700 -0.222 0.000 2.104 266 N HA -0.205 4.541 4.740 0.010 0.000 0.190 266 N C 1.755 177.116 175.510 -0.249 0.000 1.024 266 N CA 1.208 54.064 53.050 -0.324 0.000 0.853 266 N CB -0.192 37.842 38.487 -0.756 0.000 1.008 266 N HN 0.190 nan 8.380 nan 0.000 0.424 267 L N 0.247 121.338 121.223 -0.220 0.000 2.017 267 L HA -0.104 4.242 4.340 0.010 0.000 0.208 267 L C 2.149 178.894 176.870 -0.210 0.000 1.073 267 L CA 1.589 56.326 54.840 -0.172 0.000 0.745 267 L CB -1.061 40.928 42.059 -0.116 0.000 0.894 267 L HN 0.327 nan 8.230 nan 0.000 0.432 268 C N -0.072 119.028 119.300 -0.334 0.000 2.432 268 C HA -0.143 4.323 4.460 0.010 0.000 0.277 268 C C 2.366 177.272 174.990 -0.141 0.000 1.249 268 C CA 0.838 59.699 59.018 -0.262 0.000 1.725 268 C CB -1.136 26.431 27.740 -0.288 0.000 2.028 268 C HN 0.592 nan 8.230 nan 0.000 0.477 269 D N 0.752 121.065 120.400 -0.144 0.000 2.117 269 D HA -0.115 4.531 4.640 0.010 0.000 0.197 269 D C 2.184 178.440 176.300 -0.074 0.000 0.987 269 D CA 1.158 55.098 54.000 -0.101 0.000 0.829 269 D CB -0.429 40.302 40.800 -0.114 0.000 0.961 269 D HN 0.537 nan 8.370 nan 0.000 0.460 270 K N 0.271 120.622 120.400 -0.082 0.000 2.148 270 K HA -0.010 4.316 4.320 0.010 0.000 0.204 270 K C 2.054 178.635 176.600 -0.030 0.000 1.050 270 K CA 0.642 56.900 56.287 -0.049 0.000 0.942 270 K CB 0.046 32.519 32.500 -0.046 0.000 0.724 270 K HN 0.057 nan 8.250 nan 0.000 0.446 271 R N -0.379 120.098 120.500 -0.039 0.000 2.275 271 R HA 0.002 4.348 4.340 0.010 0.000 0.199 271 R C 0.985 177.279 176.300 -0.010 0.000 0.989 271 R CA 0.589 56.679 56.100 -0.017 0.000 1.016 271 R CB 0.224 30.512 30.300 -0.019 0.000 0.918 271 R HN 0.364 nan 8.270 nan 0.000 0.473 272 G N 1.748 110.537 108.800 -0.019 0.000 2.160 272 G HA2 -0.265 3.701 3.960 0.010 0.000 0.251 272 G HA3 -0.265 3.701 3.960 0.010 0.000 0.251 272 G C -0.473 174.428 174.900 0.002 0.000 1.008 272 G CA 0.300 45.395 45.100 -0.008 0.000 0.724 272 G HN 0.371 nan 8.290 nan 0.000 0.514 273 D N 0.744 121.141 120.400 -0.005 0.000 2.365 273 D HA 0.469 5.115 4.640 0.010 0.000 0.237 273 D C 1.540 177.856 176.300 0.027 0.000 1.190 273 D CA 0.279 54.289 54.000 0.016 0.000 0.867 273 D CB 0.729 41.533 40.800 0.007 0.000 1.050 273 D HN 0.292 nan 8.370 nan 0.000 0.491 274 S N 1.785 117.514 115.700 0.047 0.000 2.556 274 S HA 0.014 4.490 4.470 0.010 0.000 0.216 274 S C 1.412 176.076 174.600 0.106 0.000 0.970 274 S CA 0.365 58.601 58.200 0.061 0.000 0.912 274 S CB -0.048 63.180 63.200 0.045 0.000 0.790 274 S HN 0.352 nan 8.310 nan 0.000 0.504 275 V N -2.890 117.100 119.914 0.127 0.000 3.484 275 V HA 0.305 4.431 4.120 0.010 0.000 0.252 275 V C 1.954 178.192 176.094 0.241 0.000 1.282 275 V CA 0.691 63.089 62.300 0.164 0.000 1.104 275 V CB -0.541 31.359 31.823 0.127 0.000 0.868 275 V HN 0.313 nan 8.190 nan 0.000 0.457 276 S N 0.870 116.725 115.700 0.259 0.000 2.399 276 S HA -0.088 4.388 4.470 0.010 0.000 0.231 276 S C 1.540 176.496 174.600 0.593 0.000 1.022 276 S CA 2.167 60.613 58.200 0.410 0.000 0.983 276 S CB -0.593 62.810 63.200 0.338 0.000 0.803 276 S HN 0.713 nan 8.310 nan 0.000 0.480 277 F N 2.783 122.941 119.950 0.348 0.000 2.069 277 F HA -0.180 4.359 4.527 0.020 0.000 0.298 277 F C 1.926 178.085 175.800 0.598 0.000 1.113 277 F CA 1.708 60.029 58.000 0.534 0.000 1.214 277 F CB -0.340 38.828 39.000 0.279 0.000 0.978 277 F HN 0.106 nan 8.300 nan 0.000 0.474 278 D N 0.194 120.913 120.400 0.532 0.000 2.178 278 D HA -0.156 4.490 4.640 0.010 0.000 0.202 278 D C 2.104 178.552 176.300 0.246 0.000 0.974 278 D CA 1.378 55.605 54.000 0.379 0.000 0.841 278 D CB -0.431 40.557 40.800 0.314 0.000 0.953 278 D HN 0.511 nan 8.370 nan 0.000 0.478 279 E N -0.672 119.680 120.200 0.254 0.000 2.204 279 E HA -0.170 4.186 4.350 0.010 0.000 0.195 279 E C 1.465 178.058 176.600 -0.012 0.000 0.990 279 E CA 0.729 57.201 56.400 0.120 0.000 0.821 279 E CB -0.024 29.757 29.700 0.135 0.000 0.750 279 E HN 0.422 nan 8.360 nan 0.000 0.477 280 Y N -2.063 118.202 120.300 -0.058 0.000 2.503 280 Y HA -0.003 4.552 4.550 0.009 0.000 0.277 280 Y C 1.233 176.752 175.900 -0.636 0.000 1.102 280 Y CA 0.400 58.269 58.100 -0.386 0.000 1.261 280 Y CB 0.228 38.347 38.460 -0.568 0.000 1.096 280 Y HN 0.068 nan 8.280 nan 0.000 0.546 281 W N 0.998 122.249 121.300 -0.083 0.000 3.058 281 W HA 0.187 4.861 4.660 0.022 0.000 0.306 281 W C 0.553 177.155 176.519 0.138 0.000 1.188 281 W CA -0.464 56.834 57.345 -0.079 0.000 1.651 281 W CB 0.205 29.447 29.460 -0.364 0.000 1.051 281 W HN -0.289 nan 8.180 nan 0.000 0.592 282 K N 1.165 121.716 120.400 0.251 0.000 2.276 282 K HA 0.155 4.481 4.320 0.010 0.000 0.259 282 K C 0.755 177.391 176.600 0.061 0.000 1.001 282 K CA -0.124 56.259 56.287 0.159 0.000 0.927 282 K CB 0.854 33.415 32.500 0.101 0.000 0.969 282 K HN -0.010 nan 8.250 nan 0.000 0.490 283 K N 0.652 121.062 120.400 0.017 0.000 2.152 283 K HA -0.146 4.181 4.320 0.010 0.000 0.206 283 K C 0.847 177.421 176.600 -0.043 0.000 1.048 283 K CA 1.826 58.101 56.287 -0.020 0.000 0.933 283 K CB -0.129 32.352 32.500 -0.031 0.000 0.721 283 K HN 0.753 nan 8.250 nan 0.000 0.447 284 D N 0.224 120.603 120.400 -0.035 0.000 2.336 284 D HA -0.035 4.611 4.640 0.010 0.000 0.228 284 D C 0.152 176.411 176.300 -0.068 0.000 1.120 284 D CA -0.007 53.965 54.000 -0.046 0.000 0.839 284 D CB 0.070 40.853 40.800 -0.029 0.000 0.932 284 D HN -0.168 nan 8.370 nan 0.000 0.509 285 S N 0.622 116.267 115.700 -0.092 0.000 2.560 285 S HA 0.089 4.565 4.470 0.010 0.000 0.284 285 S C 1.318 175.812 174.600 -0.176 0.000 1.327 285 S CA 0.172 58.283 58.200 -0.148 0.000 1.055 285 S CB 0.684 63.758 63.200 -0.210 0.000 0.868 285 S HN 0.381 nan 8.310 nan 0.000 0.506 286 T N 2.006 116.443 114.554 -0.195 0.000 3.069 286 T HA 0.526 4.882 4.350 0.010 0.000 0.252 286 T C 0.475 175.023 174.700 -0.253 0.000 1.053 286 T CA 0.062 62.052 62.100 -0.183 0.000 0.964 286 T CB 0.051 68.838 68.868 -0.134 0.000 1.005 286 T HN 0.693 nan 8.240 nan 0.000 0.532 287 A N 1.297 123.893 122.820 -0.375 0.000 2.304 287 A HA 0.603 4.929 4.320 0.010 0.000 0.271 287 A C -0.075 177.259 177.584 -0.417 0.000 1.091 287 A CA -0.717 51.020 52.037 -0.499 0.000 0.812 287 A CB 0.470 18.887 19.000 -0.972 0.000 1.056 287 A HN 0.536 nan 8.150 nan 0.000 0.489 288 E N -0.448 119.529 120.200 -0.371 0.000 2.204 288 E HA 0.483 4.839 4.350 0.010 0.000 0.276 288 E C -1.381 174.851 176.600 -0.613 0.000 0.974 288 E CA -0.576 55.541 56.400 -0.471 0.000 0.815 288 E CB 1.923 31.441 29.700 -0.303 0.000 1.119 288 E HN 0.412 nan 8.360 nan 0.000 0.393 289 L N 3.688 124.391 121.223 -0.867 0.000 2.349 289 L HA 0.426 4.772 4.340 0.010 0.000 0.278 289 L C -1.956 174.305 176.870 -1.015 0.000 0.996 289 L CA -0.433 53.924 54.840 -0.805 0.000 0.825 289 L CB 0.520 42.131 42.059 -0.747 0.000 1.243 289 L HN 0.476 nan 8.230 nan 0.000 0.412 290 Y N 3.176 123.201 120.300 -0.458 0.000 2.425 290 Y HA 0.552 5.109 4.550 0.012 0.000 0.344 290 Y C -0.598 174.957 175.900 -0.575 0.000 0.969 290 Y CA -0.645 57.080 58.100 -0.626 0.000 1.052 290 Y CB 1.901 40.025 38.460 -0.560 0.000 1.215 290 Y HN 0.581 nan 8.280 nan 0.000 0.451 291 H N 2.504 121.424 119.070 -0.249 0.000 2.539 291 H HA 0.370 4.931 4.556 0.009 0.000 0.332 291 H C -1.449 173.752 175.328 -0.212 0.000 1.031 291 H CA -0.783 55.168 56.048 -0.161 0.000 1.206 291 H CB 1.169 30.876 29.762 -0.093 0.000 1.446 291 H HN 0.486 nan 8.280 nan 0.000 0.496 292 F N 4.905 124.903 119.950 0.080 0.000 2.411 292 F HA 0.352 4.885 4.527 0.009 0.000 0.355 292 F C 0.399 176.234 175.800 0.059 0.000 1.117 292 F CA -0.560 57.500 58.000 0.099 0.000 1.139 292 F CB 0.539 39.608 39.000 0.116 0.000 1.120 292 F HN 0.381 nan 8.300 nan 0.000 0.493 293 I N -0.172 120.483 120.570 0.141 0.000 3.195 293 I HA 0.906 5.082 4.170 0.010 0.000 0.313 293 I C -0.221 175.759 176.117 -0.229 0.000 1.237 293 I CA -1.235 60.061 61.300 -0.007 0.000 0.963 293 I CB 1.836 39.675 38.000 -0.269 0.000 1.278 293 I HN 0.542 nan 8.210 nan 0.000 0.460 294 G N 1.302 109.956 108.800 -0.244 0.000 2.477 294 G HA2 0.321 4.287 3.960 0.010 0.000 0.304 294 G HA3 0.321 4.287 3.960 0.010 0.000 0.304 294 G C 0.461 175.249 174.900 -0.187 0.000 1.175 294 G CA -0.635 44.170 45.100 -0.491 0.000 0.907 294 G HN 0.932 nan 8.290 nan 0.000 0.509 295 K N -0.349 119.948 120.400 -0.173 0.000 2.280 295 K HA -0.071 4.255 4.320 0.010 0.000 0.202 295 K C 0.547 177.216 176.600 0.116 0.000 1.047 295 K CA 1.280 57.529 56.287 -0.062 0.000 0.942 295 K CB 0.129 32.509 32.500 -0.199 0.000 0.739 295 K HN 0.295 nan 8.250 nan 0.000 0.457 296 D N 1.688 122.218 120.400 0.217 0.000 2.347 296 D HA -0.014 4.633 4.640 0.010 0.000 0.215 296 D C 1.536 178.000 176.300 0.274 0.000 0.976 296 D CA 0.804 54.966 54.000 0.269 0.000 0.884 296 D CB 0.152 41.134 40.800 0.303 0.000 0.915 296 D HN 0.583 nan 8.370 nan 0.000 0.526 297 I N -3.195 117.538 120.570 0.272 0.000 3.833 297 I HA 0.163 4.339 4.170 0.010 0.000 0.328 297 I C 1.106 177.461 176.117 0.396 0.000 1.554 297 I CA -0.186 61.353 61.300 0.397 0.000 1.116 297 I CB 0.455 38.722 38.000 0.446 0.000 1.182 297 I HN -0.341 nan 8.210 nan 0.000 0.459 298 V N 0.661 120.730 119.914 0.259 0.000 2.515 298 V HA -0.261 3.865 4.120 0.010 0.000 0.250 298 V C 2.288 178.471 176.094 0.148 0.000 1.058 298 V CA 2.024 64.472 62.300 0.247 0.000 1.064 298 V CB -0.821 31.165 31.823 0.273 0.000 0.675 298 V HN 0.627 nan 8.190 nan 0.000 0.461 299 Y N 0.378 120.494 120.300 -0.307 0.000 2.128 299 Y HA -0.280 4.276 4.550 0.009 0.000 0.284 299 Y C 2.208 177.638 175.900 -0.784 0.000 1.154 299 Y CA 2.097 59.608 58.100 -0.982 0.000 1.149 299 Y CB -0.331 37.200 38.460 -1.547 0.000 0.976 299 Y HN 0.246 nan 8.280 nan 0.000 0.505 300 F N -1.107 118.679 119.950 -0.273 0.000 2.102 300 F HA -0.231 4.301 4.527 0.009 0.000 0.298 300 F C 2.242 177.981 175.800 -0.101 0.000 1.105 300 F CA 2.011 59.866 58.000 -0.242 0.000 1.239 300 F CB -0.854 37.886 39.000 -0.433 0.000 0.991 300 F HN 0.119 nan 8.300 nan 0.000 0.474 301 H N -1.165 118.041 119.070 0.226 0.000 2.470 301 H HA -0.031 4.532 4.556 0.012 0.000 0.289 301 H C 2.266 177.812 175.328 0.363 0.000 1.033 301 H CA 1.351 57.580 56.048 0.302 0.000 1.331 301 H CB -0.165 29.741 29.762 0.241 0.000 1.414 301 H HN 0.208 nan 8.280 nan 0.000 0.545 302 S N -1.062 114.822 115.700 0.307 0.000 2.503 302 S HA 0.137 4.613 4.470 0.010 0.000 0.215 302 S C 1.460 176.187 174.600 0.211 0.000 1.003 302 S CA 0.035 58.448 58.200 0.356 0.000 0.910 302 S CB 0.308 63.625 63.200 0.195 0.000 0.790 302 S HN 0.264 nan 8.310 nan 0.000 0.514 303 L N -1.364 119.791 121.223 -0.112 0.000 2.777 303 L HA 0.402 4.749 4.340 0.010 0.000 0.172 303 L C 1.927 178.751 176.870 -0.076 0.000 1.179 303 L CA 0.155 54.847 54.840 -0.246 0.000 0.859 303 L CB -0.616 40.944 42.059 -0.832 0.000 1.269 303 L HN 0.110 nan 8.230 nan 0.000 0.511 304 F N 0.224 120.104 119.950 -0.116 0.000 2.069 304 F HA -0.285 4.250 4.527 0.012 0.000 0.298 304 F C 2.422 178.292 175.800 0.117 0.000 1.113 304 F CA 1.438 59.419 58.000 -0.032 0.000 1.214 304 F CB -1.129 37.644 39.000 -0.377 0.000 0.978 304 F HN 0.245 nan 8.300 nan 0.000 0.474 305 W N 2.372 123.744 121.300 0.121 0.000 2.315 305 W HA -0.211 4.451 4.660 0.003 0.000 0.323 305 W C -0.810 175.711 176.519 0.003 0.000 1.233 305 W CA 1.368 58.748 57.345 0.058 0.000 1.267 305 W CB -1.484 28.006 29.460 0.050 0.000 1.160 305 W HN -0.005 nan 8.180 nan 0.000 0.474 306 P HA -0.158 nan 4.420 nan 0.000 0.218 306 P C 1.483 178.598 177.300 -0.310 0.000 1.148 306 P CA 2.970 65.867 63.100 -0.338 0.000 0.822 306 P CB -0.498 30.994 31.700 -0.346 0.000 0.784 307 A N -1.018 121.655 122.820 -0.245 0.000 1.898 307 A HA -0.178 4.148 4.320 0.010 0.000 0.216 307 A C 2.179 179.398 177.584 -0.609 0.000 1.181 307 A CA 1.747 53.409 52.037 -0.626 0.000 0.620 307 A CB -1.424 17.274 19.000 -0.502 0.000 0.819 307 A HN 0.090 nan 8.150 nan 0.000 0.442 308 M N -0.594 118.816 119.600 -0.316 0.000 2.080 308 M HA -0.133 4.353 4.480 0.010 0.000 0.260 308 M C 2.121 178.299 176.300 -0.202 0.000 1.068 308 M CA 1.482 56.579 55.300 -0.339 0.000 1.109 308 M CB -0.532 31.966 32.600 -0.170 0.000 1.342 308 M HN 0.375 nan 8.290 nan 0.000 0.405 309 L N -0.513 120.536 121.223 -0.289 0.000 2.017 309 L HA -0.212 4.134 4.340 0.010 0.000 0.208 309 L C 2.494 179.342 176.870 -0.037 0.000 1.073 309 L CA 1.311 56.039 54.840 -0.187 0.000 0.745 309 L CB -0.656 41.147 42.059 -0.428 0.000 0.894 309 L HN 0.262 nan 8.230 nan 0.000 0.432 310 E N 0.595 120.726 120.200 -0.115 0.000 2.058 310 E HA -0.197 4.159 4.350 0.010 0.000 0.194 310 E C 2.088 178.774 176.600 0.144 0.000 0.997 310 E CA 1.589 57.996 56.400 0.011 0.000 0.801 310 E CB -0.400 29.330 29.700 0.050 0.000 0.746 310 E HN 0.354 nan 8.360 nan 0.000 0.450 311 G N -0.928 107.949 108.800 0.128 0.000 2.509 311 G HA2 -0.174 3.792 3.960 0.010 0.000 0.218 311 G HA3 -0.174 3.792 3.960 0.010 0.000 0.218 311 G C 1.244 176.335 174.900 0.319 0.000 1.124 311 G CA 0.915 46.207 45.100 0.321 0.000 0.776 311 G HN 0.365 nan 8.290 nan 0.000 0.547 312 S N -1.071 114.746 115.700 0.196 0.000 2.602 312 S HA 0.201 4.677 4.470 0.010 0.000 0.240 312 S C 0.667 175.264 174.600 -0.006 0.000 0.992 312 S CA 0.088 58.395 58.200 0.178 0.000 0.971 312 S CB -0.365 63.009 63.200 0.290 0.000 0.855 312 S HN 0.431 nan 8.310 nan 0.000 0.481 313 N N 0.120 118.813 118.700 -0.011 0.000 2.754 313 N HA -0.152 4.594 4.740 0.010 0.000 0.248 313 N C -1.333 173.997 175.510 -0.301 0.000 1.093 313 N CA 0.334 53.296 53.050 -0.145 0.000 0.699 313 N CB -1.069 37.300 38.487 -0.198 0.000 1.016 313 N HN 0.533 nan 8.380 nan 0.000 0.552 314 F N 0.299 120.262 119.950 0.021 0.000 2.575 314 F HA 0.510 5.033 4.527 -0.006 0.000 0.330 314 F C 0.913 176.693 175.800 -0.033 0.000 1.056 314 F CA -1.076 56.948 58.000 0.039 0.000 0.964 314 F CB 0.806 39.852 39.000 0.076 0.000 1.258 314 F HN 0.001 nan 8.300 nan 0.000 0.484 315 R N 1.050 121.666 120.500 0.193 0.000 2.679 315 R HA 0.419 4.765 4.340 0.010 0.000 0.269 315 R C -1.252 174.973 176.300 -0.125 0.000 1.076 315 R CA -0.499 55.584 56.100 -0.028 0.000 1.160 315 R CB 0.196 30.429 30.300 -0.111 0.000 1.054 315 R HN 0.521 nan 8.270 nan 0.000 0.507 316 K N 1.272 121.520 120.400 -0.253 0.000 2.211 316 K HA 0.432 4.759 4.320 0.010 0.000 0.237 316 K C -2.364 174.010 176.600 -0.377 0.000 1.002 316 K CA -2.227 53.831 56.287 -0.381 0.000 0.885 316 K CB 1.041 33.235 32.500 -0.511 0.000 1.136 316 K HN 0.455 nan 8.250 nan 0.000 0.448 317 P HA 0.011 nan 4.420 nan 0.000 0.266 317 P C -0.181 176.978 177.300 -0.234 0.000 1.195 317 P CA 0.353 63.303 63.100 -0.250 0.000 0.768 317 P CB 0.687 32.423 31.700 0.060 0.000 0.838 318 S N 0.963 116.448 115.700 -0.358 0.000 2.387 318 S HA -0.026 4.450 4.470 0.010 0.000 0.226 318 S C 0.825 175.419 174.600 -0.011 0.000 1.026 318 S CA 1.139 59.184 58.200 -0.258 0.000 0.972 318 S CB -0.348 62.515 63.200 -0.561 0.000 0.814 318 S HN 0.573 nan 8.310 nan 0.000 0.477 319 N N -0.750 117.895 118.700 -0.092 0.000 3.127 319 N HA 0.370 5.116 4.740 0.010 0.000 0.239 319 N C -2.163 173.174 175.510 -0.289 0.000 1.407 319 N CA -0.419 52.598 53.050 -0.055 0.000 0.891 319 N CB 1.015 39.453 38.487 -0.081 0.000 1.447 319 N HN -0.005 nan 8.380 nan 0.000 0.507 320 L N 1.721 122.797 121.223 -0.246 0.000 2.341 320 L HA 0.564 4.910 4.340 0.010 0.000 0.278 320 L C -0.678 176.004 176.870 -0.313 0.000 1.005 320 L CA -0.662 54.035 54.840 -0.238 0.000 0.818 320 L CB 1.412 43.474 42.059 0.005 0.000 1.259 320 L HN 0.442 nan 8.230 nan 0.000 0.418 321 F N 3.040 122.760 119.950 -0.383 0.000 2.325 321 F HA 0.416 4.950 4.527 0.012 0.000 0.369 321 F C -0.029 175.574 175.800 -0.328 0.000 1.095 321 F CA -1.097 56.575 58.000 -0.546 0.000 1.082 321 F CB 1.711 39.980 39.000 -1.220 0.000 1.289 321 F HN 0.112 nan 8.300 nan 0.000 0.462 322 V N 3.728 123.609 119.914 -0.055 0.000 2.472 322 V HA 0.296 4.423 4.120 0.010 0.000 0.290 322 V C 0.096 176.132 176.094 -0.097 0.000 1.037 322 V CA -0.669 61.564 62.300 -0.110 0.000 0.908 322 V CB 1.143 32.885 31.823 -0.136 0.000 0.985 322 V HN 0.668 nan 8.190 nan 0.000 0.454 323 H N 2.129 121.172 119.070 -0.046 0.000 2.771 323 H HA 0.760 5.322 4.556 0.010 0.000 0.367 323 H C 0.082 175.356 175.328 -0.090 0.000 1.172 323 H CA -0.501 55.503 56.048 -0.074 0.000 1.186 323 H CB 2.100 31.835 29.762 -0.045 0.000 1.790 323 H HN 0.682 nan 8.280 nan 0.000 0.556 324 G N -0.141 108.664 108.800 0.009 0.000 2.525 324 G HA2 0.291 4.257 3.960 0.010 0.000 0.287 324 G HA3 0.291 4.257 3.960 0.010 0.000 0.287 324 G C -0.756 174.208 174.900 0.107 0.000 1.350 324 G CA -0.883 44.146 45.100 -0.118 0.000 1.039 324 G HN 0.600 nan 8.290 nan 0.000 0.513 325 Y N -1.685 118.658 120.300 0.071 0.000 2.299 325 Y HA 0.371 4.927 4.550 0.010 0.000 0.335 325 Y C 0.603 176.531 175.900 0.047 0.000 1.287 325 Y CA -0.964 57.182 58.100 0.077 0.000 1.424 325 Y CB 1.198 39.690 38.460 0.053 0.000 1.326 325 Y HN 0.058 nan 8.280 nan 0.000 0.567 326 V N 1.379 121.423 119.914 0.217 0.000 2.427 326 V HA 0.326 4.452 4.120 0.010 0.000 0.286 326 V C 0.007 176.174 176.094 0.123 0.000 1.034 326 V CA -0.652 61.712 62.300 0.107 0.000 0.893 326 V CB 1.424 33.280 31.823 0.054 0.000 0.982 326 V HN 0.899 nan 8.190 nan 0.000 0.452 327 T N 1.617 116.244 114.554 0.121 0.000 2.924 327 T HA 0.813 5.169 4.350 0.010 0.000 0.291 327 T C -0.830 173.935 174.700 0.109 0.000 1.045 327 T CA -0.800 61.365 62.100 0.108 0.000 1.015 327 T CB 1.954 70.886 68.868 0.106 0.000 1.103 327 T HN 0.291 nan 8.240 nan 0.000 0.496 328 V N 2.743 122.712 119.914 0.091 0.000 2.444 328 V HA 0.434 4.560 4.120 0.010 0.000 0.294 328 V C -0.184 175.955 176.094 0.075 0.000 1.022 328 V CA -0.967 61.382 62.300 0.081 0.000 0.850 328 V CB 1.012 32.877 31.823 0.070 0.000 0.992 328 V HN 1.056 nan 8.190 nan 0.000 0.426 329 N N 3.870 122.617 118.700 0.078 0.000 2.725 329 N HA -0.215 4.531 4.740 0.010 0.000 0.249 329 N C 1.178 176.732 175.510 0.073 0.000 1.103 329 N CA 1.722 54.816 53.050 0.074 0.000 0.707 329 N CB -1.148 37.376 38.487 0.062 0.000 1.043 329 N HN 1.560 nan 8.380 nan 0.000 0.553 330 G N -2.651 106.199 108.800 0.082 0.000 2.199 330 G HA2 -0.067 3.899 3.960 0.010 0.000 0.254 330 G HA3 -0.067 3.899 3.960 0.010 0.000 0.254 330 G C 0.174 175.114 174.900 0.068 0.000 0.982 330 G CA 0.875 46.020 45.100 0.075 0.000 0.632 330 G HN 1.282 nan 8.290 nan 0.000 0.529 331 A N -0.475 122.385 122.820 0.065 0.000 2.430 331 A HA 0.813 5.139 4.320 0.010 0.000 0.300 331 A C 0.284 177.903 177.584 0.059 0.000 1.124 331 A CA 0.339 52.410 52.037 0.057 0.000 0.766 331 A CB 1.071 20.098 19.000 0.045 0.000 1.328 331 A HN 0.781 nan 8.150 nan 0.000 0.424 332 K N 1.143 121.570 120.400 0.045 0.000 2.469 332 K HA 0.142 4.468 4.320 0.010 0.000 0.274 332 K C -0.045 176.580 176.600 0.040 0.000 0.983 332 K CA 0.163 56.468 56.287 0.030 0.000 0.974 332 K CB 0.080 32.577 32.500 -0.005 0.000 0.913 332 K HN 0.693 nan 8.250 nan 0.000 0.493 333 M N 2.376 122.012 119.600 0.060 0.000 2.248 333 M HA -0.085 4.401 4.480 0.010 0.000 0.343 333 M C 0.249 176.603 176.300 0.091 0.000 1.243 333 M CA 0.771 56.141 55.300 0.117 0.000 1.025 333 M CB 0.593 33.326 32.600 0.222 0.000 1.759 333 M HN 0.534 nan 8.290 nan 0.000 0.452 334 S N 2.579 118.337 115.700 0.097 0.000 2.605 334 S HA 0.306 4.782 4.470 0.010 0.000 0.308 334 S C 0.588 175.233 174.600 0.074 0.000 1.113 334 S CA -0.866 57.361 58.200 0.044 0.000 1.049 334 S CB 1.137 64.355 63.200 0.030 0.000 1.001 334 S HN 0.771 nan 8.310 nan 0.000 0.480 335 K N 2.175 122.582 120.400 0.011 0.000 2.057 335 K HA -0.095 4.231 4.320 0.010 0.000 0.207 335 K C 2.287 178.913 176.600 0.042 0.000 1.049 335 K CA 1.789 58.102 56.287 0.043 0.000 0.931 335 K CB -0.242 32.217 32.500 -0.069 0.000 0.714 335 K HN 0.792 nan 8.250 nan 0.000 0.440 336 S N 1.035 116.742 115.700 0.012 0.000 2.399 336 S HA -0.123 4.353 4.470 0.010 0.000 0.231 336 S C 1.819 176.435 174.600 0.027 0.000 1.022 336 S CA 0.826 59.034 58.200 0.014 0.000 0.983 336 S CB -0.184 63.017 63.200 0.001 0.000 0.803 336 S HN 0.251 nan 8.310 nan 0.000 0.480 337 R N 0.773 121.294 120.500 0.035 0.000 2.317 337 R HA 0.265 4.611 4.340 0.010 0.000 0.208 337 R C 1.390 177.720 176.300 0.050 0.000 0.914 337 R CA 0.394 56.518 56.100 0.039 0.000 1.060 337 R CB -0.206 30.117 30.300 0.039 0.000 1.015 337 R HN 0.596 nan 8.270 nan 0.000 0.498 338 G N 1.407 110.247 108.800 0.067 0.000 2.160 338 G HA2 -0.292 3.674 3.960 0.010 0.000 0.244 338 G HA3 -0.292 3.674 3.960 0.010 0.000 0.244 338 G C 0.674 175.626 174.900 0.086 0.000 1.022 338 G CA 0.793 45.938 45.100 0.076 0.000 0.741 338 G HN 0.451 nan 8.290 nan 0.000 0.508 339 T N -3.003 111.616 114.554 0.107 0.000 3.069 339 T HA 0.455 4.811 4.350 0.010 0.000 0.252 339 T C 0.635 175.423 174.700 0.147 0.000 1.053 339 T CA 0.060 62.223 62.100 0.106 0.000 0.964 339 T CB 0.238 69.158 68.868 0.087 0.000 1.005 339 T HN 0.731 nan 8.240 nan 0.000 0.532 340 F N 3.034 122.995 119.950 0.018 0.000 2.406 340 F HA 0.584 5.117 4.527 0.010 0.000 0.358 340 F C -0.610 175.223 175.800 0.055 0.000 1.161 340 F CA -2.610 55.392 58.000 0.004 0.000 1.185 340 F CB -0.217 38.775 39.000 -0.013 0.000 1.421 340 F HN 0.065 nan 8.300 nan 0.000 0.576 341 I N 6.266 126.707 120.570 -0.214 0.000 2.336 341 I HA 0.258 4.434 4.170 0.010 0.000 0.292 341 I C -0.018 176.009 176.117 -0.149 0.000 0.991 341 I CA -0.792 60.451 61.300 -0.096 0.000 1.227 341 I CB 1.261 39.312 38.000 0.085 0.000 1.366 341 I HN 0.369 nan 8.210 nan 0.000 0.466 342 K N 3.881 124.241 120.400 -0.067 0.000 2.185 342 K HA 0.386 4.712 4.320 0.010 0.000 0.271 342 K C 0.972 177.642 176.600 0.115 0.000 1.013 342 K CA -0.257 56.021 56.287 -0.015 0.000 0.943 342 K CB 1.394 33.904 32.500 0.017 0.000 0.998 342 K HN 0.749 nan 8.250 nan 0.000 0.468 343 A N 1.731 124.599 122.820 0.080 0.000 1.908 343 A HA -0.207 4.119 4.320 0.010 0.000 0.218 343 A C 2.151 179.953 177.584 0.363 0.000 1.181 343 A CA 2.266 54.431 52.037 0.213 0.000 0.627 343 A CB -0.754 18.255 19.000 0.015 0.000 0.818 343 A HN 0.837 nan 8.150 nan 0.000 0.445 344 S N -0.881 114.929 115.700 0.184 0.000 2.368 344 S HA -0.159 4.317 4.470 0.010 0.000 0.225 344 S C 1.853 176.553 174.600 0.167 0.000 1.030 344 S CA 1.945 60.233 58.200 0.146 0.000 0.999 344 S CB -1.248 61.991 63.200 0.065 0.000 0.844 344 S HN 0.495 nan 8.310 nan 0.000 0.459 345 T N 1.271 115.937 114.554 0.186 0.000 2.746 345 T HA -0.091 4.266 4.350 0.010 0.000 0.267 345 T C 1.342 176.229 174.700 0.312 0.000 1.039 345 T CA 1.160 63.384 62.100 0.207 0.000 1.142 345 T CB -0.580 68.398 68.868 0.184 0.000 0.866 345 T HN 0.633 nan 8.240 nan 0.000 0.444 346 W N 2.086 123.509 121.300 0.206 0.000 2.318 346 W HA -0.137 4.529 4.660 0.011 0.000 0.313 346 W C 1.502 178.158 176.519 0.227 0.000 1.221 346 W CA 1.063 58.569 57.345 0.268 0.000 1.266 346 W CB -0.662 28.993 29.460 0.324 0.000 1.150 346 W HN 0.258 nan 8.180 nan 0.000 0.496 347 L N 0.706 122.100 121.223 0.286 0.000 2.362 347 L HA -0.205 4.141 4.340 0.010 0.000 0.219 347 L C 1.834 178.645 176.870 -0.099 0.000 1.134 347 L CA 1.243 56.113 54.840 0.049 0.000 0.807 347 L CB -0.926 41.135 42.059 0.003 0.000 0.927 347 L HN 0.066 nan 8.230 nan 0.000 0.447 348 N N -1.535 117.090 118.700 -0.126 0.000 2.409 348 N HA -0.104 4.642 4.740 0.010 0.000 0.179 348 N C 1.546 176.693 175.510 -0.604 0.000 1.032 348 N CA 0.486 53.340 53.050 -0.327 0.000 0.898 348 N CB 0.168 38.435 38.487 -0.366 0.000 0.971 348 N HN 0.440 nan 8.380 nan 0.000 0.441 349 H N -1.571 117.252 119.070 -0.411 0.000 2.594 349 H HA 0.206 4.768 4.556 0.010 0.000 0.274 349 H C -0.076 174.609 175.328 -1.071 0.000 0.982 349 H CA 0.500 56.096 56.048 -0.754 0.000 1.228 349 H CB 0.713 29.937 29.762 -0.897 0.000 1.447 349 H HN 0.013 nan 8.280 nan 0.000 0.485 350 F N 1.299 121.007 119.950 -0.403 0.000 2.640 350 F HA 0.209 4.742 4.527 0.010 0.000 0.324 350 F C -0.033 175.690 175.800 -0.128 0.000 1.077 350 F CA -1.371 56.445 58.000 -0.307 0.000 0.965 350 F CB 1.303 40.003 39.000 -0.500 0.000 1.351 350 F HN -0.051 nan 8.300 nan 0.000 0.487 351 D N 0.547 121.113 120.400 0.276 0.000 2.423 351 D HA 0.407 5.053 4.640 0.010 0.000 0.255 351 D C 0.687 177.199 176.300 0.353 0.000 1.174 351 D CA -0.380 53.736 54.000 0.192 0.000 1.008 351 D CB 0.975 41.840 40.800 0.108 0.000 1.101 351 D HN 0.562 nan 8.370 nan 0.000 0.516 352 A N 0.391 123.285 122.820 0.125 0.000 1.898 352 A HA -0.169 4.157 4.320 0.010 0.000 0.216 352 A C 1.657 179.438 177.584 0.329 0.000 1.181 352 A CA 1.452 53.536 52.037 0.080 0.000 0.620 352 A CB -0.690 18.227 19.000 -0.140 0.000 0.819 352 A HN 0.589 nan 8.150 nan 0.000 0.442 353 D N 0.391 120.981 120.400 0.316 0.000 2.158 353 D HA -0.165 4.481 4.640 0.010 0.000 0.197 353 D C 2.490 179.049 176.300 0.433 0.000 0.995 353 D CA 1.847 56.059 54.000 0.354 0.000 0.846 353 D CB -0.335 40.694 40.800 0.381 0.000 0.941 353 D HN 0.593 nan 8.370 nan 0.000 0.456 354 S N 0.341 116.371 115.700 0.551 0.000 2.359 354 S HA -0.177 4.299 4.470 0.010 0.000 0.224 354 S C 2.037 177.035 174.600 0.664 0.000 1.035 354 S CA 0.807 59.380 58.200 0.622 0.000 1.018 354 S CB -0.662 62.988 63.200 0.750 0.000 0.876 354 S HN 0.219 nan 8.310 nan 0.000 0.448 355 L N 1.767 123.301 121.223 0.519 0.000 2.109 355 L HA 0.154 4.500 4.340 0.010 0.000 0.207 355 L C 2.666 179.538 176.870 0.002 0.000 1.086 355 L CA 1.428 56.261 54.840 -0.010 0.000 0.760 355 L CB -0.616 41.086 42.059 -0.595 0.000 0.910 355 L HN 0.199 nan 8.230 nan 0.000 0.437 356 R N -1.811 118.815 120.500 0.210 0.000 2.083 356 R HA -0.244 4.103 4.340 0.010 0.000 0.237 356 R C 2.265 178.716 176.300 0.251 0.000 1.137 356 R CA 2.025 58.266 56.100 0.235 0.000 0.951 356 R CB -0.826 29.627 30.300 0.256 0.000 0.851 356 R HN 0.420 nan 8.270 nan 0.000 0.434 357 Y N 0.258 120.676 120.300 0.197 0.000 2.145 357 Y HA -0.306 4.250 4.550 0.010 0.000 0.286 357 Y C 2.173 178.199 175.900 0.210 0.000 1.145 357 Y CA 1.442 59.647 58.100 0.176 0.000 1.148 357 Y CB -0.650 37.891 38.460 0.136 0.000 0.981 357 Y HN 0.045 nan 8.280 nan 0.000 0.507 358 Y N -0.399 119.947 120.300 0.078 0.000 2.128 358 Y HA -0.367 4.189 4.550 0.010 0.000 0.284 358 Y C 2.343 178.285 175.900 0.071 0.000 1.154 358 Y CA 2.254 60.379 58.100 0.042 0.000 1.149 358 Y CB -0.995 37.615 38.460 0.250 0.000 0.976 358 Y HN 0.289 nan 8.280 nan 0.000 0.505 359 Y N -0.961 119.420 120.300 0.134 0.000 2.145 359 Y HA -0.310 4.246 4.550 0.010 0.000 0.286 359 Y C 2.551 178.453 175.900 0.004 0.000 1.145 359 Y CA 1.099 59.232 58.100 0.056 0.000 1.148 359 Y CB -0.461 38.041 38.460 0.070 0.000 0.981 359 Y HN 0.089 nan 8.280 nan 0.000 0.507 360 T N -0.044 114.628 114.554 0.196 0.000 2.788 360 T HA -0.213 4.143 4.350 0.010 0.000 0.268 360 T C 1.997 176.734 174.700 0.061 0.000 1.044 360 T CA 1.112 63.335 62.100 0.204 0.000 1.139 360 T CB -0.437 68.500 68.868 0.116 0.000 0.867 360 T HN 0.448 nan 8.240 nan 0.000 0.454 361 A N 1.222 123.904 122.820 -0.229 0.000 2.067 361 A HA -0.035 4.291 4.320 0.010 0.000 0.219 361 A C 2.167 179.636 177.584 -0.191 0.000 1.158 361 A CA 1.128 52.985 52.037 -0.299 0.000 0.661 361 A CB -0.219 18.438 19.000 -0.572 0.000 0.801 361 A HN 0.403 nan 8.150 nan 0.000 0.452 362 K N -1.080 119.222 120.400 -0.163 0.000 2.354 362 K HA 0.298 4.624 4.320 0.010 0.000 0.194 362 K C -0.129 176.444 176.600 -0.046 0.000 1.038 362 K CA -0.225 55.992 56.287 -0.117 0.000 1.052 362 K CB 0.142 32.561 32.500 -0.135 0.000 0.861 362 K HN 0.372 nan 8.250 nan 0.000 0.535 363 L N 1.798 123.027 121.223 0.009 0.000 2.439 363 L HA 0.030 4.376 4.340 0.010 0.000 0.269 363 L C 0.661 177.493 176.870 -0.064 0.000 1.179 363 L CA -0.032 54.793 54.840 -0.026 0.000 0.828 363 L CB 0.997 43.057 42.059 0.002 0.000 1.106 363 L HN 0.121 nan 8.230 nan 0.000 0.467 364 S N -1.033 114.581 115.700 -0.145 0.000 2.794 364 S HA 0.308 4.784 4.470 0.010 0.000 0.299 364 S C 0.330 174.789 174.600 -0.234 0.000 1.179 364 S CA -0.036 58.069 58.200 -0.158 0.000 0.838 364 S CB 1.396 64.527 63.200 -0.115 0.000 1.206 364 S HN 0.552 nan 8.310 nan 0.000 0.523 365 S N -0.585 114.988 115.700 -0.212 0.000 2.593 365 S HA 0.284 4.760 4.470 0.010 0.000 0.217 365 S C 0.576 175.060 174.600 -0.193 0.000 0.966 365 S CA -0.561 57.493 58.200 -0.245 0.000 0.914 365 S CB -0.480 62.589 63.200 -0.218 0.000 0.776 365 S HN 0.623 nan 8.310 nan 0.000 0.523 366 R N 0.739 121.144 120.500 -0.158 0.000 2.608 366 R HA 0.528 4.874 4.340 0.010 0.000 0.255 366 R C 1.054 177.277 176.300 -0.128 0.000 1.086 366 R CA -0.361 55.658 56.100 -0.135 0.000 1.125 366 R CB 0.516 30.747 30.300 -0.115 0.000 1.193 366 R HN 0.397 nan 8.270 nan 0.000 0.553 367 I N -2.078 118.414 120.570 -0.130 0.000 3.855 367 I HA 0.221 4.397 4.170 0.010 0.000 0.327 367 I C -0.696 175.337 176.117 -0.140 0.000 1.359 367 I CA -0.419 60.799 61.300 -0.138 0.000 1.142 367 I CB -0.079 37.822 38.000 -0.166 0.000 1.041 367 I HN 0.176 nan 8.210 nan 0.000 0.403 368 D N 2.656 122.989 120.400 -0.112 0.000 2.400 368 D HA 0.079 4.726 4.640 0.010 0.000 0.238 368 D C -0.050 176.205 176.300 -0.076 0.000 1.157 368 D CA 0.302 54.245 54.000 -0.096 0.000 0.889 368 D CB 0.631 41.388 40.800 -0.073 0.000 1.199 368 D HN 0.183 nan 8.370 nan 0.000 0.436 369 D N 0.335 120.699 120.400 -0.059 0.000 2.382 369 D HA 0.115 4.761 4.640 0.010 0.000 0.240 369 D C 0.164 176.472 176.300 0.013 0.000 1.146 369 D CA 0.092 54.089 54.000 -0.004 0.000 0.897 369 D CB 0.657 41.484 40.800 0.044 0.000 1.197 369 D HN 0.117 nan 8.370 nan 0.000 0.432 370 I N 1.707 122.293 120.570 0.028 0.000 2.362 370 I HA 0.159 4.335 4.170 0.010 0.000 0.289 370 I C 0.009 176.184 176.117 0.096 0.000 0.994 370 I CA -0.650 60.666 61.300 0.027 0.000 1.158 370 I CB 1.267 39.231 38.000 -0.060 0.000 1.315 370 I HN 0.214 nan 8.210 nan 0.000 0.451 371 D N 5.804 126.287 120.400 0.139 0.000 2.233 371 D HA 0.347 4.993 4.640 0.010 0.000 0.240 371 D C -0.790 175.701 176.300 0.319 0.000 1.074 371 D CA -0.391 53.721 54.000 0.186 0.000 0.838 371 D CB 1.320 42.209 40.800 0.149 0.000 1.124 371 D HN 0.284 nan 8.370 nan 0.000 0.475 372 L N 5.213 126.599 121.223 0.271 0.000 2.314 372 L HA 0.367 4.713 4.340 0.010 0.000 0.275 372 L C -0.740 176.180 176.870 0.084 0.000 1.068 372 L CA -0.397 54.570 54.840 0.212 0.000 0.894 372 L CB 0.124 42.232 42.059 0.081 0.000 1.275 372 L HN 0.360 nan 8.230 nan 0.000 0.432 373 N N 4.682 123.466 118.700 0.140 0.000 2.406 373 N HA 0.108 4.854 4.740 0.010 0.000 0.251 373 N C 0.961 176.492 175.510 0.036 0.000 1.069 373 N CA -0.179 52.937 53.050 0.110 0.000 0.947 373 N CB 0.972 39.566 38.487 0.178 0.000 1.111 373 N HN 0.756 nan 8.380 nan 0.000 0.497 374 L N 2.482 123.722 121.223 0.028 0.000 2.079 374 L HA -0.144 4.203 4.340 0.010 0.000 0.210 374 L C 2.199 179.146 176.870 0.128 0.000 1.081 374 L CA 1.001 55.871 54.840 0.049 0.000 0.752 374 L CB -0.190 41.898 42.059 0.049 0.000 0.896 374 L HN 0.559 nan 8.230 nan 0.000 0.433 375 E N 0.136 120.400 120.200 0.107 0.000 2.051 375 E HA -0.262 4.094 4.350 0.010 0.000 0.192 375 E C 1.740 178.412 176.600 0.121 0.000 0.991 375 E CA 1.648 58.112 56.400 0.107 0.000 0.799 375 E CB -0.181 29.572 29.700 0.089 0.000 0.748 375 E HN 0.458 nan 8.360 nan 0.000 0.449 376 D N -0.181 120.310 120.400 0.151 0.000 2.178 376 D HA -0.157 4.489 4.640 0.010 0.000 0.201 376 D C 1.803 178.256 176.300 0.255 0.000 0.980 376 D CA 0.495 54.623 54.000 0.212 0.000 0.842 376 D CB -0.180 40.797 40.800 0.295 0.000 0.948 376 D HN 0.064 nan 8.370 nan 0.000 0.472 377 F N 0.495 120.408 119.950 -0.062 0.000 2.069 377 F HA -0.192 4.341 4.527 0.010 0.000 0.298 377 F C 2.040 177.830 175.800 -0.016 0.000 1.113 377 F CA 1.294 59.147 58.000 -0.244 0.000 1.214 377 F CB -0.667 38.029 39.000 -0.507 0.000 0.978 377 F HN -0.104 nan 8.300 nan 0.000 0.474 378 V N 0.818 120.629 119.914 -0.171 0.000 2.287 378 V HA -0.312 3.814 4.120 0.010 0.000 0.248 378 V C 2.550 178.573 176.094 -0.118 0.000 1.053 378 V CA 2.127 64.297 62.300 -0.218 0.000 1.027 378 V CB -0.853 30.970 31.823 -0.000 0.000 0.646 378 V HN 0.385 nan 8.190 nan 0.000 0.447 379 Q N -0.239 119.556 119.800 -0.009 0.000 2.084 379 Q HA -0.219 4.128 4.340 0.010 0.000 0.202 379 Q C 2.364 178.388 176.000 0.040 0.000 0.978 379 Q CA 1.810 57.630 55.803 0.028 0.000 0.844 379 Q CB -0.447 28.330 28.738 0.065 0.000 0.898 379 Q HN 0.598 nan 8.270 nan 0.000 0.426 380 R N 0.149 120.704 120.500 0.092 0.000 2.075 380 R HA -0.070 4.276 4.340 0.010 0.000 0.232 380 R C 2.285 178.650 176.300 0.108 0.000 1.126 380 R CA 0.928 57.123 56.100 0.158 0.000 0.963 380 R CB 0.026 30.511 30.300 0.309 0.000 0.858 380 R HN 0.051 nan 8.270 nan 0.000 0.435 381 V N 1.817 121.721 119.914 -0.017 0.000 2.295 381 V HA -0.256 3.870 4.120 0.010 0.000 0.246 381 V C 1.810 177.828 176.094 -0.126 0.000 1.049 381 V CA 1.918 64.147 62.300 -0.118 0.000 1.024 381 V CB -0.569 31.075 31.823 -0.298 0.000 0.648 381 V HN 0.421 nan 8.190 nan 0.000 0.447 382 N N 0.490 119.143 118.700 -0.079 0.000 2.142 382 N HA -0.093 4.653 4.740 0.010 0.000 0.186 382 N C 1.849 177.342 175.510 -0.028 0.000 1.023 382 N CA 1.666 54.696 53.050 -0.034 0.000 0.852 382 N CB -0.488 37.993 38.487 -0.010 0.000 0.998 382 N HN 0.492 nan 8.380 nan 0.000 0.424 383 A N 0.941 123.754 122.820 -0.012 0.000 1.897 383 A HA -0.097 4.229 4.320 0.010 0.000 0.215 383 A C 1.723 179.302 177.584 -0.008 0.000 1.181 383 A CA 1.518 53.559 52.037 0.006 0.000 0.620 383 A CB -0.238 18.782 19.000 0.033 0.000 0.821 383 A HN 0.113 nan 8.150 nan 0.000 0.443 384 D N -0.321 120.061 120.400 -0.030 0.000 2.202 384 D HA 0.049 4.695 4.640 0.010 0.000 0.214 384 D C 1.973 178.149 176.300 -0.207 0.000 0.967 384 D CA 0.911 54.866 54.000 -0.074 0.000 0.871 384 D CB -0.268 40.526 40.800 -0.011 0.000 1.020 384 D HN 0.449 nan 8.370 nan 0.000 0.474 385 I N 0.469 120.820 120.570 -0.364 0.000 2.206 385 I HA -0.166 4.010 4.170 0.010 0.000 0.239 385 I C 2.355 178.326 176.117 -0.244 0.000 1.078 385 I CA 0.624 61.657 61.300 -0.445 0.000 1.367 385 I CB -0.230 37.307 38.000 -0.772 0.000 1.078 385 I HN -0.134 nan 8.210 nan 0.000 0.413 386 V N 1.174 120.987 119.914 -0.168 0.000 2.270 386 V HA -0.233 3.893 4.120 0.010 0.000 0.245 386 V C 1.759 177.849 176.094 -0.006 0.000 1.043 386 V CA 2.234 64.516 62.300 -0.029 0.000 1.014 386 V CB -0.910 30.935 31.823 0.036 0.000 0.645 386 V HN 0.409 nan 8.190 nan 0.000 0.447 387 N N -0.900 117.793 118.700 -0.011 0.000 2.422 387 N HA 0.010 4.756 4.740 0.010 0.000 0.181 387 N C 1.625 177.152 175.510 0.028 0.000 1.080 387 N CA 0.521 53.577 53.050 0.010 0.000 0.893 387 N CB 0.143 38.636 38.487 0.010 0.000 0.973 387 N HN 0.469 nan 8.380 nan 0.000 0.456 388 K N -0.811 119.603 120.400 0.023 0.000 2.325 388 K HA 0.213 4.539 4.320 0.010 0.000 0.203 388 K C 1.326 177.983 176.600 0.094 0.000 1.128 388 K CA 0.310 56.633 56.287 0.058 0.000 0.931 388 K CB 0.413 32.942 32.500 0.049 0.000 1.125 388 K HN -0.098 nan 8.250 nan 0.000 0.487 389 V N 1.015 120.972 119.914 0.070 0.000 2.326 389 V HA -0.125 4.001 4.120 0.010 0.000 0.238 389 V C 2.159 178.404 176.094 0.252 0.000 1.038 389 V CA 1.092 63.485 62.300 0.155 0.000 1.032 389 V CB -0.099 31.767 31.823 0.070 0.000 0.675 389 V HN -0.016 nan 8.190 nan 0.000 0.467 390 V N 1.389 121.392 119.914 0.149 0.000 2.490 390 V HA -0.277 3.849 4.120 0.010 0.000 0.250 390 V C 2.343 178.434 176.094 -0.005 0.000 1.061 390 V CA 2.242 64.602 62.300 0.100 0.000 1.064 390 V CB -1.092 30.771 31.823 0.067 0.000 0.670 390 V HN 0.686 nan 8.190 nan 0.000 0.461 391 N N 0.132 118.854 118.700 0.037 0.000 2.205 391 N HA -0.197 4.549 4.740 0.010 0.000 0.186 391 N C 1.844 177.373 175.510 0.032 0.000 1.015 391 N CA 1.212 54.280 53.050 0.030 0.000 0.862 391 N CB -0.044 38.472 38.487 0.048 0.000 0.986 391 N HN 0.336 nan 8.380 nan 0.000 0.429 392 L N 1.176 122.440 121.223 0.069 0.000 2.131 392 L HA -0.071 4.275 4.340 0.010 0.000 0.210 392 L C 2.359 179.205 176.870 -0.040 0.000 1.092 392 L CA 1.583 56.483 54.840 0.099 0.000 0.759 392 L CB -0.823 41.381 42.059 0.241 0.000 0.903 392 L HN 0.198 nan 8.230 nan 0.000 0.435 393 A N -1.681 120.933 122.820 -0.343 0.000 1.887 393 A HA -0.082 4.244 4.320 0.010 0.000 0.212 393 A C 2.404 179.891 177.584 -0.161 0.000 1.198 393 A CA 1.185 52.898 52.037 -0.538 0.000 0.628 393 A CB -0.755 17.354 19.000 -1.485 0.000 0.847 393 A HN 0.491 nan 8.150 nan 0.000 0.449 394 S N 1.131 116.786 115.700 -0.075 0.000 2.399 394 S HA -0.227 4.249 4.470 0.010 0.000 0.231 394 S C 1.948 176.523 174.600 -0.041 0.000 1.022 394 S CA 1.282 59.496 58.200 0.024 0.000 0.983 394 S CB -0.552 62.667 63.200 0.031 0.000 0.803 394 S HN 0.750 nan 8.310 nan 0.000 0.480 395 R N 1.051 121.551 120.500 0.001 0.000 2.236 395 R HA 0.211 4.557 4.340 0.010 0.000 0.208 395 R C 1.180 177.539 176.300 0.099 0.000 1.036 395 R CA 0.993 57.117 56.100 0.039 0.000 1.001 395 R CB -0.364 29.996 30.300 0.100 0.000 0.896 395 R HN 0.346 nan 8.270 nan 0.000 0.464 396 N N 0.702 119.468 118.700 0.109 0.000 2.397 396 N HA 0.114 4.860 4.740 0.010 0.000 0.190 396 N C 1.532 177.155 175.510 0.187 0.000 1.099 396 N CA 0.808 53.984 53.050 0.209 0.000 0.876 396 N CB 0.476 39.091 38.487 0.214 0.000 1.143 396 N HN 0.241 nan 8.380 nan 0.000 0.468 397 A N 1.183 124.068 122.820 0.108 0.000 1.940 397 A HA -0.018 4.308 4.320 0.010 0.000 0.219 397 A C 2.270 179.860 177.584 0.010 0.000 1.176 397 A CA 2.036 54.148 52.037 0.125 0.000 0.631 397 A CB -1.184 17.828 19.000 0.020 0.000 0.814 397 A HN 0.309 nan 8.150 nan 0.000 0.446 398 G N -0.946 107.759 108.800 -0.159 0.000 2.476 398 G HA2 -0.238 3.728 3.960 0.010 0.000 0.218 398 G HA3 -0.238 3.728 3.960 0.010 0.000 0.218 398 G C 1.443 176.278 174.900 -0.109 0.000 1.164 398 G CA 1.156 46.112 45.100 -0.241 0.000 0.768 398 G HN 0.509 nan 8.290 nan 0.000 0.560 399 F N 0.427 120.430 119.950 0.088 0.000 2.134 399 F HA -0.027 4.506 4.527 0.010 0.000 0.299 399 F C 2.668 178.631 175.800 0.270 0.000 1.097 399 F CA 0.207 58.301 58.000 0.156 0.000 1.264 399 F CB -0.059 39.065 39.000 0.206 0.000 1.001 399 F HN 0.025 nan 8.300 nan 0.000 0.479 400 I N 0.375 121.220 120.570 0.458 0.000 2.226 400 I HA -0.276 3.900 4.170 0.010 0.000 0.245 400 I C 1.963 178.271 176.117 0.319 0.000 1.100 400 I CA 1.401 62.968 61.300 0.444 0.000 1.374 400 I CB -1.253 36.928 38.000 0.302 0.000 1.057 400 I HN 0.223 nan 8.210 nan 0.000 0.413 401 N N 1.054 119.872 118.700 0.196 0.000 2.171 401 N HA -0.135 4.612 4.740 0.010 0.000 0.184 401 N C 1.787 177.335 175.510 0.064 0.000 1.021 401 N CA 1.110 54.228 53.050 0.113 0.000 0.854 401 N CB -0.087 38.429 38.487 0.049 0.000 0.994 401 N HN 0.452 nan 8.380 nan 0.000 0.426 402 K N 0.398 120.824 120.400 0.043 0.000 2.137 402 K HA 0.146 4.472 4.320 0.010 0.000 0.202 402 K C 1.788 178.348 176.600 -0.066 0.000 1.052 402 K CA 0.482 56.765 56.287 -0.007 0.000 0.961 402 K CB 0.292 32.782 32.500 -0.017 0.000 0.741 402 K HN 0.048 nan 8.250 nan 0.000 0.452 403 R N -0.369 120.057 120.500 -0.124 0.000 2.237 403 R HA 0.103 4.449 4.340 0.010 0.000 0.195 403 R C 0.700 176.471 176.300 -0.883 0.000 0.956 403 R CA 0.664 56.442 56.100 -0.536 0.000 1.029 403 R CB 0.360 30.196 30.300 -0.772 0.000 0.972 403 R HN 0.157 nan 8.270 nan 0.000 0.493 404 F N 0.781 120.769 119.950 0.064 0.000 2.814 404 F HA 0.271 4.804 4.527 0.010 0.000 0.326 404 F C -0.216 175.608 175.800 0.039 0.000 1.159 404 F CA -0.805 57.223 58.000 0.047 0.000 1.234 404 F CB 0.366 39.397 39.000 0.052 0.000 1.016 404 F HN -0.140 nan 8.300 nan 0.000 0.510 405 D N 0.622 121.089 120.400 0.112 0.000 2.811 405 D HA -0.221 4.425 4.640 0.010 0.000 0.231 405 D C 1.608 177.969 176.300 0.103 0.000 1.157 405 D CA 1.338 55.387 54.000 0.083 0.000 0.716 405 D CB -1.254 39.583 40.800 0.061 0.000 1.077 405 D HN 0.730 nan 8.370 nan 0.000 0.428 406 G N -1.582 107.305 108.800 0.146 0.000 2.155 406 G HA2 -0.332 3.635 3.960 0.010 0.000 0.257 406 G HA3 -0.332 3.635 3.960 0.010 0.000 0.257 406 G C 0.369 175.340 174.900 0.118 0.000 0.983 406 G CA 0.384 45.569 45.100 0.141 0.000 0.676 406 G HN 0.571 nan 8.290 nan 0.000 0.528 407 V N 1.892 121.885 119.914 0.131 0.000 2.407 407 V HA 0.542 4.668 4.120 0.010 0.000 0.278 407 V C 1.103 177.235 176.094 0.064 0.000 1.037 407 V CA -0.737 61.613 62.300 0.083 0.000 0.900 407 V CB 1.512 33.379 31.823 0.073 0.000 0.983 407 V HN 0.327 nan 8.190 nan 0.000 0.459 408 L N 3.713 124.962 121.223 0.044 0.000 2.453 408 L HA 0.525 4.871 4.340 0.010 0.000 0.261 408 L C 1.084 177.924 176.870 -0.050 0.000 1.179 408 L CA -0.233 54.606 54.840 -0.002 0.000 0.813 408 L CB 0.579 42.650 42.059 0.019 0.000 1.110 408 L HN 0.775 nan 8.230 nan 0.000 0.466 409 A N 1.102 123.859 122.820 -0.106 0.000 2.507 409 A HA 0.093 4.419 4.320 0.010 0.000 0.235 409 A C 1.201 178.736 177.584 -0.082 0.000 1.070 409 A CA 0.382 52.348 52.037 -0.118 0.000 0.768 409 A CB 0.151 19.066 19.000 -0.142 0.000 1.011 409 A HN 0.901 nan 8.150 nan 0.000 0.502 410 S N -0.094 115.563 115.700 -0.071 0.000 2.522 410 S HA 0.143 4.619 4.470 0.010 0.000 0.227 410 S C 0.247 174.804 174.600 -0.073 0.000 0.986 410 S CA 0.944 59.110 58.200 -0.057 0.000 0.929 410 S CB -0.172 63.003 63.200 -0.041 0.000 0.769 410 S HN 0.713 nan 8.310 nan 0.000 0.529 411 E N -0.138 120.010 120.200 -0.088 0.000 2.408 411 E HA 0.572 4.928 4.350 0.010 0.000 0.275 411 E C -1.317 175.207 176.600 -0.126 0.000 0.935 411 E CA -0.653 55.687 56.400 -0.100 0.000 0.775 411 E CB 1.417 31.072 29.700 -0.076 0.000 1.277 411 E HN 0.119 nan 8.360 nan 0.000 0.455 412 L N 1.800 122.929 121.223 -0.156 0.000 2.410 412 L HA 0.242 4.588 4.340 0.010 0.000 0.273 412 L C 1.155 177.954 176.870 -0.118 0.000 1.152 412 L CA -0.017 54.711 54.840 -0.185 0.000 0.855 412 L CB 0.744 42.655 42.059 -0.247 0.000 1.129 412 L HN 0.828 nan 8.230 nan 0.000 0.463 413 A N 2.174 124.934 122.820 -0.100 0.000 1.968 413 A HA -0.093 4.233 4.320 0.010 0.000 0.217 413 A C 0.849 178.417 177.584 -0.027 0.000 1.169 413 A CA 1.136 53.150 52.037 -0.038 0.000 0.638 413 A CB -0.075 18.942 19.000 0.028 0.000 0.812 413 A HN 0.753 nan 8.150 nan 0.000 0.446 414 D N -1.997 118.351 120.400 -0.086 0.000 2.468 414 D HA 0.333 4.979 4.640 0.010 0.000 0.272 414 D C -2.306 173.957 176.300 -0.062 0.000 1.221 414 D CA -1.726 52.232 54.000 -0.070 0.000 0.860 414 D CB 1.045 41.770 40.800 -0.125 0.000 1.190 414 D HN -0.039 nan 8.370 nan 0.000 0.509 415 P HA -0.147 nan 4.420 nan 0.000 0.216 415 P C 1.423 178.759 177.300 0.059 0.000 1.150 415 P CA 1.165 64.272 63.100 0.013 0.000 0.837 415 P CB 0.469 32.167 31.700 -0.002 0.000 0.786 416 Q N -1.107 118.716 119.800 0.037 0.000 2.050 416 Q HA -0.173 4.173 4.340 0.010 0.000 0.202 416 Q C 2.099 178.137 176.000 0.063 0.000 0.980 416 Q CA 1.138 56.969 55.803 0.047 0.000 0.840 416 Q CB -0.861 27.900 28.738 0.039 0.000 0.898 416 Q HN 0.177 nan 8.270 nan 0.000 0.424 417 L N -0.240 121.009 121.223 0.043 0.000 2.046 417 L HA -0.199 4.147 4.340 0.010 0.000 0.208 417 L C 2.129 179.052 176.870 0.087 0.000 1.077 417 L CA 1.729 56.603 54.840 0.057 0.000 0.747 417 L CB -0.709 41.310 42.059 -0.067 0.000 0.896 417 L HN 0.187 nan 8.230 nan 0.000 0.432 418 Y N 0.429 120.666 120.300 -0.105 0.000 2.181 418 Y HA -0.281 4.275 4.550 0.010 0.000 0.288 418 Y C 2.691 178.615 175.900 0.040 0.000 1.146 418 Y CA 2.289 60.322 58.100 -0.112 0.000 1.164 418 Y CB -0.149 38.220 38.460 -0.150 0.000 0.982 418 Y HN 0.245 nan 8.280 nan 0.000 0.515 419 K N -0.974 119.474 120.400 0.079 0.000 2.147 419 K HA -0.149 4.177 4.320 0.010 0.000 0.205 419 K C 1.916 178.528 176.600 0.020 0.000 1.049 419 K CA 1.737 58.042 56.287 0.031 0.000 0.936 419 K CB -0.191 32.344 32.500 0.058 0.000 0.722 419 K HN 0.260 nan 8.250 nan 0.000 0.446 420 T N 0.630 115.230 114.554 0.077 0.000 2.720 420 T HA -0.126 4.230 4.350 0.010 0.000 0.268 420 T C 1.365 176.083 174.700 0.029 0.000 1.037 420 T CA 1.374 63.512 62.100 0.064 0.000 1.144 420 T CB -0.261 68.673 68.868 0.110 0.000 0.864 420 T HN 0.136 nan 8.240 nan 0.000 0.444 421 F N 1.806 121.660 119.950 -0.160 0.000 2.113 421 F HA -0.079 4.454 4.527 0.010 0.000 0.297 421 F C 2.958 178.665 175.800 -0.155 0.000 1.103 421 F CA 1.429 59.327 58.000 -0.170 0.000 1.248 421 F CB -1.230 37.589 39.000 -0.302 0.000 0.999 421 F HN 0.228 nan 8.300 nan 0.000 0.475 422 T N -3.268 111.222 114.554 -0.107 0.000 2.951 422 T HA -0.123 4.233 4.350 0.010 0.000 0.268 422 T C 1.511 176.199 174.700 -0.021 0.000 1.073 422 T CA 1.326 63.361 62.100 -0.107 0.000 1.134 422 T CB -0.443 68.311 68.868 -0.190 0.000 0.884 422 T HN 0.035 nan 8.240 nan 0.000 0.479 423 D N 1.983 122.367 120.400 -0.027 0.000 2.263 423 D HA 0.119 4.765 4.640 0.010 0.000 0.208 423 D C 2.153 178.428 176.300 -0.041 0.000 0.971 423 D CA 1.048 55.036 54.000 -0.020 0.000 0.867 423 D CB -0.430 40.358 40.800 -0.021 0.000 0.929 423 D HN 0.612 nan 8.370 nan 0.000 0.492 424 A N 0.311 123.086 122.820 -0.076 0.000 2.206 424 A HA 0.225 4.551 4.320 0.010 0.000 0.211 424 A C 2.194 179.642 177.584 -0.226 0.000 1.158 424 A CA 1.093 53.030 52.037 -0.166 0.000 0.761 424 A CB -0.236 18.614 19.000 -0.250 0.000 0.801 424 A HN 0.173 nan 8.150 nan 0.000 0.473 425 A N 0.302 123.063 122.820 -0.098 0.000 1.908 425 A HA -0.235 4.091 4.320 0.010 0.000 0.218 425 A C 1.973 179.664 177.584 0.179 0.000 1.181 425 A CA 1.853 53.880 52.037 -0.017 0.000 0.627 425 A CB -0.500 18.564 19.000 0.108 0.000 0.818 425 A HN 0.662 nan 8.150 nan 0.000 0.445 426 E N -0.565 119.705 120.200 0.117 0.000 2.038 426 E HA -0.167 4.190 4.350 0.010 0.000 0.195 426 E C 1.960 178.578 176.600 0.029 0.000 1.000 426 E CA 1.591 58.059 56.400 0.113 0.000 0.803 426 E CB -0.237 29.501 29.700 0.063 0.000 0.750 426 E HN 0.331 nan 8.360 nan 0.000 0.448 427 V N 0.781 120.662 119.914 -0.055 0.000 2.427 427 V HA -0.210 3.916 4.120 0.010 0.000 0.248 427 V C 2.127 178.104 176.094 -0.196 0.000 1.051 427 V CA 1.633 63.864 62.300 -0.116 0.000 1.048 427 V CB -0.262 31.477 31.823 -0.139 0.000 0.666 427 V HN 0.327 nan 8.190 nan 0.000 0.456 428 I N 0.540 120.953 120.570 -0.262 0.000 2.252 428 I HA -0.083 4.093 4.170 0.010 0.000 0.245 428 I C 2.594 178.493 176.117 -0.363 0.000 1.102 428 I CA 1.483 62.524 61.300 -0.432 0.000 1.385 428 I CB -0.992 36.632 38.000 -0.626 0.000 1.064 428 I HN 0.435 nan 8.210 nan 0.000 0.414 429 G N 0.334 109.143 108.800 0.015 0.000 2.422 429 G HA2 -0.297 3.669 3.960 0.010 0.000 0.218 429 G HA3 -0.297 3.669 3.960 0.010 0.000 0.218 429 G C 1.524 176.316 174.900 -0.181 0.000 1.146 429 G CA 0.804 45.882 45.100 -0.036 0.000 0.769 429 G HN 0.312 nan 8.290 nan 0.000 0.547 430 E N 1.044 121.191 120.200 -0.088 0.000 2.150 430 E HA 0.077 4.433 4.350 0.010 0.000 0.193 430 E C 2.582 179.114 176.600 -0.113 0.000 0.985 430 E CA 1.294 57.655 56.400 -0.064 0.000 0.814 430 E CB -0.466 29.208 29.700 -0.045 0.000 0.752 430 E HN 0.288 nan 8.360 nan 0.000 0.466 431 A N -0.253 122.431 122.820 -0.227 0.000 1.898 431 A HA -0.103 4.223 4.320 0.010 0.000 0.216 431 A C 2.171 179.684 177.584 -0.118 0.000 1.181 431 A CA 1.249 53.139 52.037 -0.245 0.000 0.620 431 A CB -1.168 17.572 19.000 -0.434 0.000 0.819 431 A HN 0.512 nan 8.150 nan 0.000 0.442 432 W N -0.381 120.756 121.300 -0.273 0.000 2.355 432 W HA -0.133 4.534 4.660 0.010 0.000 0.309 432 W C 2.348 178.811 176.519 -0.093 0.000 1.206 432 W CA 0.971 58.108 57.345 -0.347 0.000 1.284 432 W CB -0.099 28.669 29.460 -1.152 0.000 1.145 432 W HN 0.461 nan 8.180 nan 0.000 0.502 433 E N 0.943 121.143 120.200 0.000 0.000 2.058 433 E HA -0.236 4.120 4.350 0.010 0.000 0.194 433 E C 2.054 178.857 176.600 0.338 0.000 0.997 433 E CA 2.322 58.870 56.400 0.246 0.000 0.801 433 E CB -0.455 29.353 29.700 0.179 0.000 0.746 433 E HN 0.091 nan 8.360 nan 0.000 0.450 434 S N -0.576 115.201 115.700 0.130 0.000 2.603 434 S HA 0.078 4.554 4.470 0.010 0.000 0.220 434 S C 0.518 175.050 174.600 -0.114 0.000 0.967 434 S CA 0.315 58.510 58.200 -0.008 0.000 0.920 434 S CB -0.272 62.903 63.200 -0.042 0.000 0.773 434 S HN 0.386 nan 8.310 nan 0.000 0.529 435 R N 0.091 120.602 120.500 0.019 0.000 3.951 435 R HA -0.092 4.254 4.340 0.010 0.000 0.352 435 R C -1.132 175.021 176.300 -0.245 0.000 1.178 435 R CA 1.017 56.968 56.100 -0.248 0.000 0.949 435 R CB -2.095 27.809 30.300 -0.659 0.000 1.452 435 R HN 0.438 nan 8.270 nan 0.000 0.540 436 E N 0.932 121.131 120.200 -0.002 0.000 2.110 436 E HA 0.088 4.444 4.350 0.010 0.000 0.300 436 E C 0.783 177.457 176.600 0.123 0.000 1.278 436 E CA -0.019 56.364 56.400 -0.027 0.000 1.365 436 E CB -0.388 29.265 29.700 -0.080 0.000 1.283 436 E HN 0.359 nan 8.360 nan 0.000 0.490 437 F N 0.147 120.083 119.950 -0.023 0.000 2.126 437 F HA -0.179 4.354 4.527 0.010 0.000 0.299 437 F C 2.402 178.144 175.800 -0.095 0.000 1.096 437 F CA 0.635 58.669 58.000 0.056 0.000 1.255 437 F CB -0.033 39.095 39.000 0.214 0.000 0.997 437 F HN 0.403 nan 8.300 nan 0.000 0.479 438 G N 0.216 109.078 108.800 0.103 0.000 2.442 438 G HA2 -0.313 3.653 3.960 0.010 0.000 0.219 438 G HA3 -0.313 3.653 3.960 0.010 0.000 0.219 438 G C 1.543 176.387 174.900 -0.093 0.000 1.141 438 G CA 0.961 46.047 45.100 -0.022 0.000 0.763 438 G HN 0.266 nan 8.290 nan 0.000 0.554 439 K N 0.549 120.879 120.400 -0.117 0.000 2.057 439 K HA 0.082 4.408 4.320 0.010 0.000 0.206 439 K C 2.798 179.235 176.600 -0.272 0.000 1.050 439 K CA 1.215 57.401 56.287 -0.168 0.000 0.935 439 K CB -0.321 32.083 32.500 -0.159 0.000 0.715 439 K HN 0.195 nan 8.250 nan 0.000 0.439 440 A N 0.754 123.315 122.820 -0.432 0.000 1.877 440 A HA -0.117 4.209 4.320 0.010 0.000 0.216 440 A C 2.243 179.531 177.584 -0.492 0.000 1.186 440 A CA 1.724 53.309 52.037 -0.754 0.000 0.620 440 A CB -0.709 17.226 19.000 -1.776 0.000 0.822 440 A HN 0.181 nan 8.150 nan 0.000 0.443 441 V N -0.066 119.668 119.914 -0.299 0.000 2.343 441 V HA -0.262 3.864 4.120 0.010 0.000 0.247 441 V C 2.643 178.701 176.094 -0.060 0.000 1.051 441 V CA 2.208 64.465 62.300 -0.072 0.000 1.036 441 V CB -0.815 30.996 31.823 -0.021 0.000 0.654 441 V HN 0.510 nan 8.190 nan 0.000 0.451 442 R N -0.251 120.189 120.500 -0.101 0.000 2.081 442 R HA -0.210 4.136 4.340 0.010 0.000 0.235 442 R C 2.387 178.627 176.300 -0.101 0.000 1.131 442 R CA 1.730 57.782 56.100 -0.079 0.000 0.960 442 R CB -0.272 29.976 30.300 -0.087 0.000 0.856 442 R HN 0.489 nan 8.270 nan 0.000 0.436 443 E N 1.105 121.208 120.200 -0.162 0.000 2.072 443 E HA -0.128 4.228 4.350 0.010 0.000 0.191 443 E C 1.748 178.243 176.600 -0.175 0.000 0.985 443 E CA 1.241 57.526 56.400 -0.191 0.000 0.801 443 E CB -0.150 29.390 29.700 -0.266 0.000 0.750 443 E HN 0.274 nan 8.360 nan 0.000 0.452 444 I N -0.105 120.379 120.570 -0.144 0.000 2.226 444 I HA -0.243 3.933 4.170 0.010 0.000 0.245 444 I C 2.108 178.224 176.117 -0.002 0.000 1.100 444 I CA 0.842 62.115 61.300 -0.045 0.000 1.374 444 I CB -0.247 37.789 38.000 0.060 0.000 1.057 444 I HN 0.210 nan 8.210 nan 0.000 0.413 445 M N 0.153 119.761 119.600 0.013 0.000 2.319 445 M HA -0.069 4.417 4.480 0.010 0.000 0.265 445 M C 2.521 178.826 176.300 0.008 0.000 1.068 445 M CA 1.375 56.698 55.300 0.038 0.000 1.118 445 M CB -1.261 31.378 32.600 0.064 0.000 1.395 445 M HN 0.274 nan 8.290 nan 0.000 0.435 446 A N 0.275 123.072 122.820 -0.039 0.000 1.930 446 A HA -0.089 4.237 4.320 0.010 0.000 0.217 446 A C 2.288 179.825 177.584 -0.078 0.000 1.175 446 A CA 1.106 53.111 52.037 -0.053 0.000 0.627 446 A CB -0.747 18.203 19.000 -0.084 0.000 0.815 446 A HN 0.449 nan 8.150 nan 0.000 0.443 447 L N -0.863 120.264 121.223 -0.160 0.000 2.056 447 L HA -0.166 4.180 4.340 0.010 0.000 0.207 447 L C 3.104 179.972 176.870 -0.003 0.000 1.078 447 L CA 0.962 55.600 54.840 -0.337 0.000 0.749 447 L CB -0.553 41.129 42.059 -0.629 0.000 0.901 447 L HN 0.439 nan 8.230 nan 0.000 0.433 448 A N -0.072 122.798 122.820 0.082 0.000 1.940 448 A HA -0.246 4.080 4.320 0.010 0.000 0.219 448 A C 1.907 179.596 177.584 0.174 0.000 1.176 448 A CA 2.019 54.165 52.037 0.181 0.000 0.631 448 A CB -0.498 18.580 19.000 0.130 0.000 0.814 448 A HN 0.374 nan 8.150 nan 0.000 0.446 449 D N 0.074 120.542 120.400 0.113 0.000 2.117 449 D HA -0.109 4.537 4.640 0.010 0.000 0.197 449 D C 1.963 178.352 176.300 0.149 0.000 0.987 449 D CA 1.048 55.114 54.000 0.109 0.000 0.829 449 D CB -0.333 40.507 40.800 0.067 0.000 0.961 449 D HN 0.473 nan 8.370 nan 0.000 0.460 450 L N 0.713 122.036 121.223 0.165 0.000 2.083 450 L HA -0.136 4.210 4.340 0.010 0.000 0.209 450 L C 2.577 179.643 176.870 0.327 0.000 1.083 450 L CA 1.020 55.995 54.840 0.225 0.000 0.752 450 L CB -0.415 41.776 42.059 0.219 0.000 0.899 450 L HN -0.027 nan 8.230 nan 0.000 0.433 451 A N 0.193 123.262 122.820 0.415 0.000 1.877 451 A HA -0.201 4.125 4.320 0.010 0.000 0.216 451 A C 2.066 179.829 177.584 0.298 0.000 1.186 451 A CA 1.766 54.009 52.037 0.343 0.000 0.620 451 A CB -0.551 18.649 19.000 0.334 0.000 0.822 451 A HN 0.438 nan 8.150 nan 0.000 0.443 452 N N -0.755 118.092 118.700 0.244 0.000 2.309 452 N HA -0.126 4.620 4.740 0.010 0.000 0.182 452 N C 1.886 177.509 175.510 0.189 0.000 1.018 452 N CA 1.138 54.309 53.050 0.202 0.000 0.876 452 N CB -0.293 38.288 38.487 0.157 0.000 0.972 452 N HN 0.617 nan 8.380 nan 0.000 0.434 453 R N 0.085 120.699 120.500 0.190 0.000 2.075 453 R HA -0.154 4.192 4.340 0.010 0.000 0.232 453 R C 2.218 178.613 176.300 0.158 0.000 1.126 453 R CA 0.939 57.133 56.100 0.157 0.000 0.963 453 R CB -0.372 30.016 30.300 0.146 0.000 0.858 453 R HN 0.209 nan 8.270 nan 0.000 0.435 454 Y N 0.825 121.186 120.300 0.102 0.000 2.128 454 Y HA -0.226 4.330 4.550 0.010 0.000 0.284 454 Y C 1.909 177.849 175.900 0.068 0.000 1.154 454 Y CA 1.866 60.010 58.100 0.074 0.000 1.149 454 Y CB -0.432 38.065 38.460 0.062 0.000 0.976 454 Y HN -0.137 nan 8.280 nan 0.000 0.505 455 V N 0.820 120.744 119.914 0.018 0.000 2.343 455 V HA -0.297 3.829 4.120 0.010 0.000 0.247 455 V C 2.033 178.119 176.094 -0.015 0.000 1.051 455 V CA 2.205 64.481 62.300 -0.039 0.000 1.036 455 V CB -0.722 31.212 31.823 0.186 0.000 0.654 455 V HN 0.407 nan 8.190 nan 0.000 0.451 456 D N -0.084 120.383 120.400 0.111 0.000 2.144 456 D HA -0.152 4.494 4.640 0.010 0.000 0.199 456 D C 2.229 178.542 176.300 0.022 0.000 0.984 456 D CA 1.201 55.330 54.000 0.215 0.000 0.834 456 D CB -0.175 40.754 40.800 0.214 0.000 0.955 456 D HN 0.563 nan 8.370 nan 0.000 0.465 457 E N 0.136 120.292 120.200 -0.073 0.000 2.153 457 E HA -0.139 4.217 4.350 0.010 0.000 0.194 457 E C 2.003 178.458 176.600 -0.243 0.000 0.988 457 E CA 0.671 56.997 56.400 -0.124 0.000 0.811 457 E CB 0.111 29.752 29.700 -0.099 0.000 0.746 457 E HN 0.223 nan 8.360 nan 0.000 0.466 458 Q N -0.512 119.056 119.800 -0.386 0.000 2.269 458 Q HA 0.097 4.443 4.340 0.010 0.000 0.201 458 Q C 0.633 176.348 176.000 -0.474 0.000 0.946 458 Q CA 0.704 56.252 55.803 -0.424 0.000 0.877 458 Q CB 0.333 28.739 28.738 -0.553 0.000 0.963 458 Q HN 0.240 nan 8.270 nan 0.000 0.472 459 A N 2.353 124.794 122.820 -0.633 0.000 2.251 459 A HA -0.141 4.185 4.320 0.010 0.000 0.283 459 A C -1.298 175.640 177.584 -1.077 0.000 1.415 459 A CA 0.557 51.767 52.037 -1.377 0.000 0.742 459 A CB -1.152 17.096 19.000 -1.254 0.000 1.151 459 A HN 0.239 nan 8.150 nan 0.000 0.354 460 P HA -0.175 nan 4.420 nan 0.000 0.220 460 P C 1.339 178.484 177.300 -0.258 0.000 1.148 460 P CA 1.833 64.742 63.100 -0.318 0.000 0.803 460 P CB -0.378 31.288 31.700 -0.057 0.000 0.782 461 W N -0.281 121.036 121.300 0.029 0.000 2.465 461 W HA 0.032 4.698 4.660 0.010 0.000 0.268 461 W C 1.424 177.952 176.519 0.016 0.000 1.242 461 W CA 0.275 57.678 57.345 0.098 0.000 1.248 461 W CB -1.635 27.900 29.460 0.125 0.000 1.118 461 W HN -0.294 nan 8.180 nan 0.000 0.587 462 V N 0.884 120.470 119.914 -0.548 0.000 2.426 462 V HA -0.183 3.943 4.120 0.010 0.000 0.242 462 V C 2.328 178.279 176.094 -0.238 0.000 1.036 462 V CA 1.502 63.599 62.300 -0.338 0.000 1.044 462 V CB -0.634 30.907 31.823 -0.471 0.000 0.688 462 V HN 0.104 nan 8.190 nan 0.000 0.462 463 V N 0.883 120.609 119.914 -0.312 0.000 2.490 463 V HA -0.247 3.879 4.120 0.010 0.000 0.250 463 V C 2.723 178.695 176.094 -0.203 0.000 1.061 463 V CA 1.891 64.050 62.300 -0.236 0.000 1.064 463 V CB -1.227 30.442 31.823 -0.257 0.000 0.670 463 V HN 0.538 nan 8.190 nan 0.000 0.461 464 A N 1.252 123.914 122.820 -0.263 0.000 1.933 464 A HA -0.226 4.100 4.320 0.010 0.000 0.218 464 A C 2.140 179.670 177.584 -0.089 0.000 1.175 464 A CA 1.965 53.848 52.037 -0.256 0.000 0.628 464 A CB -0.381 18.384 19.000 -0.392 0.000 0.814 464 A HN 0.754 nan 8.150 nan 0.000 0.444 465 K N -0.294 120.077 120.400 -0.047 0.000 2.417 465 K HA 0.155 4.482 4.320 0.010 0.000 0.196 465 K C -0.212 176.373 176.600 -0.025 0.000 1.023 465 K CA -0.094 56.188 56.287 -0.009 0.000 1.122 465 K CB 0.148 32.665 32.500 0.027 0.000 0.850 465 K HN 0.508 nan 8.250 nan 0.000 0.521 466 Q N 1.790 121.560 119.800 -0.049 0.000 2.325 466 Q HA 0.207 4.553 4.340 0.010 0.000 0.262 466 Q C -0.605 175.373 176.000 -0.037 0.000 0.968 466 Q CA -0.338 55.439 55.803 -0.044 0.000 0.877 466 Q CB 1.502 30.203 28.738 -0.061 0.000 1.253 466 Q HN 0.367 nan 8.270 nan 0.000 0.448 467 E N 0.878 121.062 120.200 -0.026 0.000 2.502 467 E HA 0.248 4.604 4.350 0.010 0.000 0.261 467 E C 1.093 177.682 176.600 -0.019 0.000 0.974 467 E CA 0.478 56.866 56.400 -0.020 0.000 0.936 467 E CB -0.197 29.494 29.700 -0.015 0.000 0.926 467 E HN 0.914 nan 8.360 nan 0.000 0.459 468 G N 1.785 110.577 108.800 -0.013 0.000 2.184 468 G HA2 -0.278 3.688 3.960 0.010 0.000 0.264 468 G HA3 -0.278 3.688 3.960 0.010 0.000 0.264 468 G C 1.020 175.916 174.900 -0.007 0.000 0.975 468 G CA 0.539 45.635 45.100 -0.008 0.000 0.642 468 G HN 0.567 nan 8.290 nan 0.000 0.536 469 R N 0.306 120.798 120.500 -0.014 0.000 2.466 469 R HA 0.230 4.576 4.340 0.010 0.000 0.279 469 R C 1.303 177.610 176.300 0.012 0.000 0.976 469 R CA 0.544 56.632 56.100 -0.021 0.000 1.081 469 R CB -0.125 30.142 30.300 -0.055 0.000 1.215 469 R HN 0.462 nan 8.270 nan 0.000 0.546 470 D N 1.534 121.970 120.400 0.060 0.000 2.106 470 D HA -0.183 4.463 4.640 0.010 0.000 0.191 470 D C 1.887 178.321 176.300 0.224 0.000 0.997 470 D CA 1.984 56.100 54.000 0.193 0.000 0.834 470 D CB 0.025 40.933 40.800 0.179 0.000 0.956 470 D HN 0.197 nan 8.370 nan 0.000 0.448 471 A N 0.780 123.660 122.820 0.099 0.000 1.908 471 A HA -0.229 4.097 4.320 0.010 0.000 0.218 471 A C 1.718 179.258 177.584 -0.074 0.000 1.181 471 A CA 1.909 53.947 52.037 0.001 0.000 0.627 471 A CB -0.528 18.471 19.000 -0.002 0.000 0.818 471 A HN 0.072 nan 8.150 nan 0.000 0.445 472 D N -0.579 119.791 120.400 -0.049 0.000 2.117 472 D HA -0.112 4.534 4.640 0.010 0.000 0.198 472 D C 1.837 178.073 176.300 -0.105 0.000 0.982 472 D CA 1.204 55.159 54.000 -0.075 0.000 0.828 472 D CB -0.441 40.316 40.800 -0.071 0.000 0.967 472 D HN 0.351 nan 8.370 nan 0.000 0.464 473 L N 0.879 122.049 121.223 -0.088 0.000 2.017 473 L HA -0.185 4.161 4.340 0.010 0.000 0.208 473 L C 2.232 178.991 176.870 -0.185 0.000 1.073 473 L CA 1.808 56.578 54.840 -0.116 0.000 0.745 473 L CB -0.661 41.377 42.059 -0.035 0.000 0.894 473 L HN 0.005 nan 8.230 nan 0.000 0.432 474 Q N -0.878 118.652 119.800 -0.451 0.000 2.084 474 Q HA -0.221 4.125 4.340 0.010 0.000 0.202 474 Q C 2.103 177.891 176.000 -0.353 0.000 0.978 474 Q CA 1.779 57.093 55.803 -0.815 0.000 0.844 474 Q CB -0.198 27.669 28.738 -1.451 0.000 0.898 474 Q HN 0.663 nan 8.270 nan 0.000 0.426 475 A N 0.853 123.533 122.820 -0.234 0.000 1.877 475 A HA -0.179 4.147 4.320 0.010 0.000 0.216 475 A C 1.994 179.554 177.584 -0.040 0.000 1.186 475 A CA 1.467 53.431 52.037 -0.122 0.000 0.620 475 A CB -0.702 18.247 19.000 -0.085 0.000 0.822 475 A HN 0.475 nan 8.150 nan 0.000 0.443 476 I N -0.488 120.069 120.570 -0.022 0.000 2.142 476 I HA -0.337 3.839 4.170 0.010 0.000 0.240 476 I C 2.507 178.694 176.117 0.118 0.000 1.078 476 I CA 1.384 62.726 61.300 0.070 0.000 1.343 476 I CB -0.520 37.454 38.000 -0.044 0.000 1.046 476 I HN 0.381 nan 8.210 nan 0.000 0.405 477 C N -0.020 119.318 119.300 0.063 0.000 2.435 477 C HA -0.100 4.366 4.460 0.010 0.000 0.279 477 C C 3.143 178.196 174.990 0.106 0.000 1.321 477 C CA 0.971 60.068 59.018 0.132 0.000 1.752 477 C CB -0.979 26.873 27.740 0.188 0.000 1.959 477 C HN 0.482 nan 8.230 nan 0.000 0.500 478 S N 0.565 116.280 115.700 0.025 0.000 2.383 478 S HA -0.160 4.316 4.470 0.010 0.000 0.227 478 S C 1.778 176.372 174.600 -0.011 0.000 1.026 478 S CA 1.462 59.661 58.200 -0.001 0.000 0.981 478 S CB -0.351 62.806 63.200 -0.071 0.000 0.818 478 S HN 0.569 nan 8.310 nan 0.000 0.472 479 M N 2.308 121.904 119.600 -0.007 0.000 2.086 479 M HA 0.023 4.510 4.480 0.010 0.000 0.261 479 M C 2.010 178.287 176.300 -0.038 0.000 1.067 479 M CA 1.727 56.981 55.300 -0.076 0.000 1.116 479 M CB -1.252 31.292 32.600 -0.093 0.000 1.348 479 M HN 0.277 nan 8.290 nan 0.000 0.407 480 G N -0.080 108.784 108.800 0.107 0.000 2.440 480 G HA2 -0.185 3.781 3.960 0.010 0.000 0.218 480 G HA3 -0.185 3.781 3.960 0.010 0.000 0.218 480 G C 1.571 176.560 174.900 0.148 0.000 1.154 480 G CA 1.238 46.426 45.100 0.146 0.000 0.767 480 G HN 0.545 nan 8.290 nan 0.000 0.552 481 I N 0.694 121.357 120.570 0.156 0.000 2.315 481 I HA -0.137 4.039 4.170 0.010 0.000 0.248 481 I C 2.480 178.712 176.117 0.190 0.000 1.117 481 I CA 0.616 62.050 61.300 0.223 0.000 1.404 481 I CB -0.160 37.969 38.000 0.216 0.000 1.071 481 I HN 0.096 nan 8.210 nan 0.000 0.419 482 N N 0.734 119.469 118.700 0.060 0.000 2.270 482 N HA -0.062 4.684 4.740 0.010 0.000 0.181 482 N C 1.964 177.521 175.510 0.077 0.000 1.016 482 N CA 1.103 54.167 53.050 0.024 0.000 0.870 482 N CB -0.020 38.392 38.487 -0.126 0.000 0.979 482 N HN 0.340 nan 8.380 nan 0.000 0.431 483 L N -0.365 120.847 121.223 -0.018 0.000 2.093 483 L HA -0.123 4.223 4.340 0.010 0.000 0.208 483 L C 2.224 179.117 176.870 0.039 0.000 1.085 483 L CA 0.761 55.482 54.840 -0.198 0.000 0.755 483 L CB -0.463 41.341 42.059 -0.425 0.000 0.904 483 L HN 0.064 nan 8.230 nan 0.000 0.435 484 F N 0.874 120.827 119.950 0.004 0.000 2.134 484 F HA -0.216 4.317 4.527 0.010 0.000 0.299 484 F C 2.814 178.623 175.800 0.015 0.000 1.097 484 F CA 1.410 59.441 58.000 0.052 0.000 1.264 484 F CB -0.310 38.755 39.000 0.109 0.000 1.001 484 F HN -0.104 nan 8.300 nan 0.000 0.479 485 R N 0.872 121.365 120.500 -0.012 0.000 2.083 485 R HA -0.151 4.195 4.340 0.010 0.000 0.237 485 R C 2.113 178.246 176.300 -0.278 0.000 1.137 485 R CA 2.135 58.135 56.100 -0.168 0.000 0.951 485 R CB -1.072 29.190 30.300 -0.062 0.000 0.851 485 R HN 0.344 nan 8.270 nan 0.000 0.434 486 V N 1.638 121.412 119.914 -0.233 0.000 2.295 486 V HA -0.242 3.884 4.120 0.010 0.000 0.246 486 V C 2.639 178.400 176.094 -0.556 0.000 1.049 486 V CA 1.714 63.754 62.300 -0.432 0.000 1.024 486 V CB -0.484 31.148 31.823 -0.317 0.000 0.648 486 V HN 0.259 nan 8.190 nan 0.000 0.447 487 L N -1.069 120.010 121.223 -0.241 0.000 2.042 487 L HA -0.209 4.137 4.340 0.010 0.000 0.210 487 L C 2.592 179.350 176.870 -0.187 0.000 1.076 487 L CA 1.341 56.114 54.840 -0.111 0.000 0.749 487 L CB -0.531 41.549 42.059 0.036 0.000 0.893 487 L HN 0.296 nan 8.230 nan 0.000 0.432 488 M N -0.934 118.435 119.600 -0.384 0.000 2.374 488 M HA -0.111 4.375 4.480 0.010 0.000 0.264 488 M C 2.244 178.424 176.300 -0.200 0.000 1.067 488 M CA 1.479 56.568 55.300 -0.351 0.000 1.103 488 M CB -1.296 30.937 32.600 -0.611 0.000 1.402 488 M HN 0.222 nan 8.290 nan 0.000 0.444 489 T N -0.346 114.043 114.554 -0.275 0.000 2.812 489 T HA -0.114 4.242 4.350 0.010 0.000 0.264 489 T C 1.583 176.288 174.700 0.008 0.000 1.042 489 T CA 1.127 63.103 62.100 -0.206 0.000 1.140 489 T CB -0.261 68.358 68.868 -0.415 0.000 0.870 489 T HN 0.213 nan 8.240 nan 0.000 0.445 490 Y N 1.075 121.371 120.300 -0.007 0.000 2.352 490 Y HA 0.167 4.723 4.550 0.010 0.000 0.292 490 Y C 1.937 178.067 175.900 0.382 0.000 1.136 490 Y CA -0.112 58.123 58.100 0.224 0.000 1.227 490 Y CB -0.695 37.830 38.460 0.107 0.000 0.991 490 Y HN 0.188 nan 8.280 nan 0.000 0.545 491 L N -0.425 120.991 121.223 0.322 0.000 2.592 491 L HA 0.035 4.381 4.340 0.010 0.000 0.227 491 L C 2.212 179.130 176.870 0.080 0.000 1.127 491 L CA 0.203 55.180 54.840 0.228 0.000 0.884 491 L CB -0.195 41.954 42.059 0.150 0.000 1.065 491 L HN 0.049 nan 8.230 nan 0.000 0.457 492 K N 1.437 121.879 120.400 0.070 0.000 2.074 492 K HA -0.173 4.154 4.320 0.010 0.000 0.209 492 K C -0.662 175.910 176.600 -0.048 0.000 1.048 492 K CA 1.528 57.826 56.287 0.018 0.000 0.926 492 K CB -0.521 32.005 32.500 0.044 0.000 0.713 492 K HN 0.162 nan 8.250 nan 0.000 0.444 493 P HA -0.095 nan 4.420 nan 0.000 0.223 493 P C 0.942 178.073 177.300 -0.282 0.000 1.151 493 P CA 0.841 63.767 63.100 -0.290 0.000 0.787 493 P CB 0.229 31.572 31.700 -0.596 0.000 0.788 494 V N -1.414 118.357 119.914 -0.238 0.000 2.500 494 V HA -0.003 4.123 4.120 0.010 0.000 0.243 494 V C 1.278 177.399 176.094 0.046 0.000 1.039 494 V CA 1.137 63.374 62.300 -0.105 0.000 1.053 494 V CB -0.585 31.240 31.823 0.002 0.000 0.695 494 V HN -0.002 nan 8.190 nan 0.000 0.463 495 L N 0.824 122.082 121.223 0.058 0.000 2.502 495 L HA 0.319 4.665 4.340 0.010 0.000 0.247 495 L C -1.966 174.952 176.870 0.081 0.000 1.180 495 L CA -1.335 53.565 54.840 0.100 0.000 0.956 495 L CB 1.137 43.252 42.059 0.094 0.000 1.282 495 L HN 0.115 nan 8.230 nan 0.000 0.470 496 P HA -0.176 nan 4.420 nan 0.000 0.215 496 P C 1.372 178.719 177.300 0.077 0.000 1.157 496 P CA 1.216 64.355 63.100 0.066 0.000 0.874 496 P CB 0.298 32.039 31.700 0.069 0.000 0.790 497 K N -0.841 119.618 120.400 0.099 0.000 2.062 497 K HA -0.040 4.286 4.320 0.010 0.000 0.205 497 K C 1.993 178.659 176.600 0.109 0.000 1.051 497 K CA 0.846 57.191 56.287 0.096 0.000 0.941 497 K CB -1.393 31.164 32.500 0.095 0.000 0.719 497 K HN 0.116 nan 8.250 nan 0.000 0.440 498 L N 1.630 122.941 121.223 0.147 0.000 2.083 498 L HA -0.120 4.226 4.340 0.010 0.000 0.209 498 L C 1.896 178.831 176.870 0.109 0.000 1.083 498 L CA 1.894 56.831 54.840 0.162 0.000 0.752 498 L CB -0.945 41.232 42.059 0.196 0.000 0.899 498 L HN 0.105 nan 8.230 nan 0.000 0.433 499 T N -0.375 114.224 114.554 0.075 0.000 2.746 499 T HA -0.172 4.184 4.350 0.010 0.000 0.267 499 T C 1.672 176.406 174.700 0.056 0.000 1.039 499 T CA 1.742 63.867 62.100 0.042 0.000 1.142 499 T CB -0.197 68.685 68.868 0.024 0.000 0.866 499 T HN 0.502 nan 8.240 nan 0.000 0.444 500 E N 0.835 121.074 120.200 0.065 0.000 2.077 500 E HA -0.104 4.252 4.350 0.010 0.000 0.193 500 E C 2.569 179.218 176.600 0.081 0.000 0.989 500 E CA 0.799 57.238 56.400 0.065 0.000 0.800 500 E CB -0.109 29.628 29.700 0.062 0.000 0.746 500 E HN 0.415 nan 8.360 nan 0.000 0.452 501 R N 0.438 120.991 120.500 0.088 0.000 2.092 501 R HA -0.055 4.291 4.340 0.010 0.000 0.231 501 R C 2.353 178.725 176.300 0.121 0.000 1.119 501 R CA 1.009 57.163 56.100 0.090 0.000 0.970 501 R CB -0.249 30.094 30.300 0.071 0.000 0.864 501 R HN 0.097 nan 8.270 nan 0.000 0.440 502 A N 1.479 124.391 122.820 0.153 0.000 1.930 502 A HA -0.162 4.164 4.320 0.010 0.000 0.217 502 A C 1.854 179.570 177.584 0.219 0.000 1.175 502 A CA 1.185 53.388 52.037 0.277 0.000 0.627 502 A CB -0.220 18.912 19.000 0.220 0.000 0.815 502 A HN 0.299 nan 8.150 nan 0.000 0.443 503 E N -0.184 120.085 120.200 0.114 0.000 2.150 503 E HA -0.050 4.307 4.350 0.010 0.000 0.193 503 E C 2.222 178.875 176.600 0.087 0.000 0.985 503 E CA 0.764 57.206 56.400 0.070 0.000 0.814 503 E CB -0.233 29.494 29.700 0.045 0.000 0.752 503 E HN 0.626 nan 8.360 nan 0.000 0.466 504 A N 1.193 124.085 122.820 0.120 0.000 1.898 504 A HA -0.161 4.165 4.320 0.010 0.000 0.216 504 A C 1.958 179.656 177.584 0.190 0.000 1.181 504 A CA 0.960 53.076 52.037 0.131 0.000 0.620 504 A CB -0.592 18.486 19.000 0.130 0.000 0.819 504 A HN 0.362 nan 8.150 nan 0.000 0.442 505 F N 0.830 120.824 119.950 0.073 0.000 2.113 505 F HA -0.059 4.474 4.527 0.010 0.000 0.297 505 F C 1.627 177.513 175.800 0.143 0.000 1.103 505 F CA 1.562 59.624 58.000 0.105 0.000 1.248 505 F CB -0.559 38.409 39.000 -0.054 0.000 0.999 505 F HN 0.103 nan 8.300 nan 0.000 0.475 506 L N 0.380 121.411 121.223 -0.319 0.000 2.465 506 L HA -0.041 4.306 4.340 0.010 0.000 0.224 506 L C 0.453 177.320 176.870 -0.006 0.000 1.145 506 L CA 0.994 55.614 54.840 -0.367 0.000 0.834 506 L CB -1.108 40.819 42.059 -0.220 0.000 0.944 506 L HN 0.295 nan 8.230 nan 0.000 0.451 507 N N -0.338 118.382 118.700 0.033 0.000 2.740 507 N HA -0.184 4.562 4.740 0.010 0.000 0.248 507 N C -0.121 175.462 175.510 0.121 0.000 1.062 507 N CA 0.792 53.889 53.050 0.078 0.000 0.704 507 N CB -0.558 37.945 38.487 0.026 0.000 0.968 507 N HN 0.332 nan 8.380 nan 0.000 0.547 508 T N -0.999 113.592 114.554 0.062 0.000 3.087 508 T HA 0.168 4.524 4.350 0.010 0.000 0.351 508 T C -1.606 173.098 174.700 0.007 0.000 1.520 508 T CA -0.748 61.373 62.100 0.035 0.000 1.111 508 T CB 1.600 70.459 68.868 -0.015 0.000 1.353 508 T HN 0.252 nan 8.240 nan 0.000 0.481 509 E N 3.723 123.928 120.200 0.007 0.000 2.354 509 E HA 0.425 4.781 4.350 0.010 0.000 0.269 509 E C -0.683 175.907 176.600 -0.016 0.000 1.036 509 E CA -0.510 55.892 56.400 0.004 0.000 0.876 509 E CB 0.575 30.282 29.700 0.011 0.000 1.009 509 E HN 0.547 nan 8.360 nan 0.000 0.416 510 L N 4.565 125.776 121.223 -0.020 0.000 2.265 510 L HA 0.296 4.642 4.340 0.010 0.000 0.288 510 L C 0.296 177.161 176.870 -0.007 0.000 1.058 510 L CA -0.510 54.306 54.840 -0.040 0.000 0.809 510 L CB 1.082 43.103 42.059 -0.063 0.000 1.179 510 L HN 0.650 nan 8.230 nan 0.000 0.429 511 T N -2.007 112.542 114.554 -0.007 0.000 2.912 511 T HA 0.173 4.530 4.350 0.010 0.000 0.288 511 T C 0.730 175.477 174.700 0.078 0.000 1.030 511 T CA -0.742 61.386 62.100 0.047 0.000 1.020 511 T CB 1.796 70.685 68.868 0.035 0.000 1.056 511 T HN 0.646 nan 8.240 nan 0.000 0.480 512 W N 1.502 122.785 121.300 -0.029 0.000 2.335 512 W HA -0.133 4.534 4.660 0.011 0.000 0.311 512 W C 0.594 177.122 176.519 0.016 0.000 1.213 512 W CA 1.897 59.251 57.345 0.014 0.000 1.274 512 W CB -0.147 29.318 29.460 0.009 0.000 1.148 512 W HN 0.761 nan 8.180 nan 0.000 0.498 513 D N -0.749 119.753 120.400 0.170 0.000 2.317 513 D HA -0.035 4.611 4.640 0.010 0.000 0.211 513 D C 2.273 178.572 176.300 -0.001 0.000 0.966 513 D CA 1.240 55.289 54.000 0.081 0.000 0.876 513 D CB -0.898 39.961 40.800 0.099 0.000 0.927 513 D HN 0.224 nan 8.370 nan 0.000 0.519 514 G N 1.956 110.745 108.800 -0.018 0.000 2.462 514 G HA2 -0.223 3.743 3.960 0.010 0.000 0.220 514 G HA3 -0.223 3.743 3.960 0.010 0.000 0.220 514 G C 1.722 176.584 174.900 -0.062 0.000 1.121 514 G CA 0.583 45.659 45.100 -0.040 0.000 0.758 514 G HN 0.475 nan 8.290 nan 0.000 0.559 515 I N -1.946 118.555 120.570 -0.115 0.000 2.700 515 I HA -0.083 4.093 4.170 0.010 0.000 0.261 515 I C 2.170 178.298 176.117 0.017 0.000 1.219 515 I CA 1.124 62.361 61.300 -0.105 0.000 1.463 515 I CB -0.308 37.520 38.000 -0.287 0.000 1.092 515 I HN 0.134 nan 8.210 nan 0.000 0.452 516 Q N 0.898 120.700 119.800 0.003 0.000 2.436 516 Q HA -0.050 4.296 4.340 0.010 0.000 0.209 516 Q C -0.015 176.026 176.000 0.069 0.000 0.965 516 Q CA 0.785 56.619 55.803 0.052 0.000 0.910 516 Q CB 0.030 28.784 28.738 0.027 0.000 0.980 516 Q HN 0.626 nan 8.270 nan 0.000 0.491 517 Q N 1.057 120.875 119.800 0.029 0.000 2.456 517 Q HA 0.245 4.591 4.340 0.010 0.000 0.252 517 Q C -2.340 173.618 176.000 -0.069 0.000 1.042 517 Q CA -1.833 53.958 55.803 -0.021 0.000 0.766 517 Q CB 1.196 29.913 28.738 -0.035 0.000 1.196 517 Q HN 0.040 nan 8.270 nan 0.000 0.504 518 P HA -0.003 nan 4.420 nan 0.000 0.271 518 P C -0.604 176.550 177.300 -0.244 0.000 1.233 518 P CA -0.257 62.670 63.100 -0.289 0.000 0.789 518 P CB 1.052 32.341 31.700 -0.685 0.000 0.951 519 L N 1.708 122.769 121.223 -0.269 0.000 2.325 519 L HA 0.299 4.645 4.340 0.010 0.000 0.284 519 L C 0.301 177.061 176.870 -0.182 0.000 1.089 519 L CA -0.125 54.533 54.840 -0.303 0.000 0.836 519 L CB -0.394 41.400 42.059 -0.442 0.000 1.184 519 L HN 0.201 nan 8.230 nan 0.000 0.444 520 L N 2.783 123.941 121.223 -0.108 0.000 2.386 520 L HA 0.527 4.873 4.340 0.010 0.000 0.271 520 L C 0.892 177.766 176.870 0.008 0.000 0.993 520 L CA -0.829 53.972 54.840 -0.065 0.000 0.819 520 L CB 1.891 43.897 42.059 -0.089 0.000 1.294 520 L HN 0.764 nan 8.230 nan 0.000 0.414 521 G N 1.036 109.840 108.800 0.008 0.000 2.366 521 G HA2 -0.273 3.693 3.960 0.010 0.000 0.299 521 G HA3 -0.273 3.693 3.960 0.010 0.000 0.299 521 G C -0.115 174.825 174.900 0.067 0.000 1.020 521 G CA 0.298 45.411 45.100 0.022 0.000 1.026 521 G HN 0.810 nan 8.290 nan 0.000 0.512 522 H N -0.607 118.438 119.070 -0.042 0.000 2.529 522 H HA 0.577 5.139 4.556 0.010 0.000 0.348 522 H C 0.034 175.344 175.328 -0.029 0.000 1.079 522 H CA -0.968 55.055 56.048 -0.041 0.000 1.198 522 H CB 1.675 31.399 29.762 -0.063 0.000 1.521 522 H HN 0.126 nan 8.280 nan 0.000 0.514 523 K N 4.210 124.369 120.400 -0.402 0.000 2.297 523 K HA 0.274 4.600 4.320 0.010 0.000 0.286 523 K C -0.857 175.613 176.600 -0.216 0.000 1.053 523 K CA -0.446 55.706 56.287 -0.225 0.000 0.940 523 K CB 0.286 32.676 32.500 -0.183 0.000 1.019 523 K HN 0.388 nan 8.250 nan 0.000 0.475 524 V N 1.079 120.978 119.914 -0.026 0.000 2.994 524 V HA 0.639 4.765 4.120 0.010 0.000 0.318 524 V C -0.493 175.673 176.094 0.120 0.000 1.085 524 V CA -1.052 61.248 62.300 -0.001 0.000 0.998 524 V CB 1.830 33.622 31.823 -0.051 0.000 1.063 524 V HN 0.745 nan 8.190 nan 0.000 0.447 525 N N 1.368 120.202 118.700 0.224 0.000 2.430 525 N HA 0.607 5.353 4.740 0.010 0.000 0.298 525 N C -2.830 172.927 175.510 0.411 0.000 1.130 525 N CA -1.499 51.710 53.050 0.266 0.000 0.894 525 N CB 1.574 40.192 38.487 0.218 0.000 1.209 525 N HN 0.511 nan 8.380 nan 0.000 0.503 526 P HA 0.292 nan 4.420 nan 0.000 0.274 526 P C -0.968 176.438 177.300 0.177 0.000 1.231 526 P CA -0.078 63.086 63.100 0.107 0.000 0.790 526 P CB 0.407 32.112 31.700 0.009 0.000 0.951 527 F N -1.216 118.716 119.950 -0.029 0.000 2.626 527 F HA 0.724 5.257 4.527 0.010 0.000 0.311 527 F C -0.585 175.166 175.800 -0.081 0.000 1.088 527 F CA -1.493 56.478 58.000 -0.049 0.000 0.949 527 F CB 1.525 40.466 39.000 -0.098 0.000 1.322 527 F HN 0.111 nan 8.300 nan 0.000 0.461 528 K N 1.922 122.415 120.400 0.154 0.000 2.123 528 K HA 0.787 5.113 4.320 0.010 0.000 0.248 528 K C -0.132 176.586 176.600 0.197 0.000 0.969 528 K CA -0.551 55.770 56.287 0.057 0.000 0.882 528 K CB 1.756 34.275 32.500 0.033 0.000 1.080 528 K HN 1.258 nan 8.250 nan 0.000 0.441 529 A N 3.561 126.444 122.820 0.105 0.000 2.279 529 A HA -0.134 4.192 4.320 0.010 0.000 0.316 529 A C 0.877 178.540 177.584 0.131 0.000 0.864 529 A CA 0.534 52.642 52.037 0.117 0.000 1.333 529 A CB -0.882 18.140 19.000 0.037 0.000 0.677 529 A HN 0.812 nan 8.150 nan 0.000 0.316 530 L N 1.313 122.627 121.223 0.152 0.000 2.156 530 L HA 0.019 4.365 4.340 0.010 0.000 0.208 530 L C 0.534 177.494 176.870 0.148 0.000 1.095 530 L CA 1.086 55.962 54.840 0.060 0.000 0.770 530 L CB -0.089 41.911 42.059 -0.099 0.000 0.914 530 L HN 0.807 nan 8.230 nan 0.000 0.439 531 Y N -0.129 120.184 120.300 0.023 0.000 2.333 531 Y HA 0.288 4.844 4.550 0.010 0.000 0.319 531 Y C -0.810 175.102 175.900 0.021 0.000 1.200 531 Y CA -1.403 56.712 58.100 0.025 0.000 1.084 531 Y CB 0.893 39.365 38.460 0.019 0.000 1.268 531 Y HN -0.067 nan 8.280 nan 0.000 0.422 532 N N 4.513 123.199 118.700 -0.022 0.000 2.508 532 N HA 0.454 5.200 4.740 0.010 0.000 0.285 532 N C -0.501 175.082 175.510 0.122 0.000 1.144 532 N CA -0.747 52.327 53.050 0.040 0.000 0.978 532 N CB 1.349 39.814 38.487 -0.036 0.000 1.180 532 N HN 0.594 nan 8.380 nan 0.000 0.484 533 R N 0.476 121.035 120.500 0.099 0.000 2.738 533 R HA 0.358 4.704 4.340 0.010 0.000 0.268 533 R C 0.506 176.861 176.300 0.092 0.000 1.062 533 R CA -0.095 56.064 56.100 0.099 0.000 1.158 533 R CB 0.428 30.762 30.300 0.057 0.000 1.046 533 R HN 0.594 nan 8.270 nan 0.000 0.493 534 I N -1.920 118.712 120.570 0.103 0.000 3.023 534 I HA 0.603 4.779 4.170 0.010 0.000 0.312 534 I C -0.935 175.250 176.117 0.115 0.000 1.056 534 I CA -1.174 60.215 61.300 0.149 0.000 1.033 534 I CB 2.274 40.423 38.000 0.248 0.000 1.233 534 I HN 0.562 nan 8.210 nan 0.000 0.462 535 D N 2.372 122.864 120.400 0.154 0.000 2.596 535 D HA 0.293 4.939 4.640 0.010 0.000 0.262 535 D C 0.320 176.710 176.300 0.150 0.000 1.210 535 D CA -0.817 53.251 54.000 0.113 0.000 0.873 535 D CB 1.129 41.971 40.800 0.070 0.000 1.408 535 D HN 0.427 nan 8.370 nan 0.000 0.441 536 M N 0.161 119.827 119.600 0.111 0.000 2.346 536 M HA -0.030 4.456 4.480 0.010 0.000 0.263 536 M C 1.685 178.045 176.300 0.100 0.000 1.064 536 M CA 1.227 56.596 55.300 0.115 0.000 1.083 536 M CB -0.859 31.790 32.600 0.081 0.000 1.399 536 M HN 0.512 nan 8.290 nan 0.000 0.435 537 R N -0.347 120.197 120.500 0.075 0.000 2.120 537 R HA -0.150 4.196 4.340 0.010 0.000 0.234 537 R C 2.103 178.427 176.300 0.041 0.000 1.123 537 R CA 1.172 57.299 56.100 0.046 0.000 0.975 537 R CB -0.208 30.108 30.300 0.027 0.000 0.866 537 R HN 0.565 nan 8.270 nan 0.000 0.446 538 Q N -0.108 119.730 119.800 0.063 0.000 2.123 538 Q HA -0.073 4.273 4.340 0.010 0.000 0.199 538 Q C 2.157 178.189 176.000 0.054 0.000 0.966 538 Q CA 1.080 56.876 55.803 -0.012 0.000 0.845 538 Q CB 0.126 28.811 28.738 -0.089 0.000 0.907 538 Q HN 0.138 nan 8.270 nan 0.000 0.439 539 V N 1.297 121.362 119.914 0.252 0.000 2.358 539 V HA -0.247 3.880 4.120 0.010 0.000 0.246 539 V C 1.834 177.964 176.094 0.059 0.000 1.047 539 V CA 1.880 64.320 62.300 0.234 0.000 1.035 539 V CB -0.404 31.551 31.823 0.219 0.000 0.658 539 V HN 0.349 nan 8.190 nan 0.000 0.452 540 E N 0.326 120.553 120.200 0.046 0.000 2.110 540 E HA -0.198 4.158 4.350 0.010 0.000 0.193 540 E C 2.302 178.885 176.600 -0.029 0.000 0.988 540 E CA 1.338 57.746 56.400 0.013 0.000 0.804 540 E CB -0.344 29.370 29.700 0.023 0.000 0.745 540 E HN 0.608 nan 8.360 nan 0.000 0.458 541 A N 1.118 123.908 122.820 -0.049 0.000 1.898 541 A HA -0.153 4.173 4.320 0.010 0.000 0.216 541 A C 2.166 179.592 177.584 -0.263 0.000 1.181 541 A CA 1.004 53.003 52.037 -0.063 0.000 0.620 541 A CB -0.503 18.512 19.000 0.025 0.000 0.819 541 A HN 0.244 nan 8.150 nan 0.000 0.442 542 L N 0.001 120.898 121.223 -0.545 0.000 2.017 542 L HA -0.114 4.232 4.340 0.010 0.000 0.208 542 L C 2.332 179.027 176.870 -0.292 0.000 1.073 542 L CA 2.048 56.391 54.840 -0.828 0.000 0.745 542 L CB -0.579 41.175 42.059 -0.507 0.000 0.894 542 L HN 0.137 nan 8.230 nan 0.000 0.432 543 V N -0.155 119.680 119.914 -0.131 0.000 2.343 543 V HA -0.218 3.909 4.120 0.010 0.000 0.247 543 V C 2.703 178.784 176.094 -0.020 0.000 1.051 543 V CA 1.795 64.074 62.300 -0.036 0.000 1.036 543 V CB -0.726 31.097 31.823 -0.000 0.000 0.654 543 V HN 0.458 nan 8.190 nan 0.000 0.451 544 E N 0.338 120.521 120.200 -0.028 0.000 2.077 544 E HA -0.160 4.196 4.350 0.010 0.000 0.193 544 E C 2.358 178.965 176.600 0.012 0.000 0.989 544 E CA 1.511 57.911 56.400 -0.001 0.000 0.800 544 E CB -0.549 29.152 29.700 0.003 0.000 0.746 544 E HN 0.567 nan 8.360 nan 0.000 0.452 545 A N 0.775 123.597 122.820 0.004 0.000 1.933 545 A HA -0.131 4.195 4.320 0.010 0.000 0.218 545 A C 2.478 180.094 177.584 0.054 0.000 1.175 545 A CA 1.733 53.801 52.037 0.053 0.000 0.628 545 A CB -0.408 18.676 19.000 0.139 0.000 0.814 545 A HN 0.175 nan 8.150 nan 0.000 0.444 546 S N -0.364 115.357 115.700 0.035 0.000 2.402 546 S HA -0.103 4.374 4.470 0.010 0.000 0.229 546 S C 1.910 176.558 174.600 0.080 0.000 1.021 546 S CA 1.423 59.664 58.200 0.067 0.000 0.974 546 S CB -0.160 63.079 63.200 0.064 0.000 0.800 546 S HN 0.620 nan 8.310 nan 0.000 0.484 547 K N 1.257 121.691 120.400 0.057 0.000 2.025 547 K HA -0.078 4.248 4.320 0.010 0.000 0.207 547 K C 2.646 179.276 176.600 0.050 0.000 1.049 547 K CA 1.484 57.803 56.287 0.054 0.000 0.933 547 K CB -0.358 32.164 32.500 0.037 0.000 0.714 547 K HN 0.493 nan 8.250 nan 0.000 0.438 548 E N 1.894 122.120 120.200 0.045 0.000 2.204 548 E HA -0.223 4.133 4.350 0.010 0.000 0.195 548 E C 1.654 178.282 176.600 0.047 0.000 0.990 548 E CA 1.523 57.946 56.400 0.040 0.000 0.821 548 E CB -0.596 29.125 29.700 0.035 0.000 0.750 548 E HN 0.532 nan 8.360 nan 0.000 0.477 549 E N -0.450 119.787 120.200 0.063 0.000 2.028 549 E HA 0.138 4.494 4.350 0.010 0.000 0.191 549 E C 1.652 178.294 176.600 0.070 0.000 0.988 549 E CA 0.919 57.362 56.400 0.071 0.000 0.799 549 E CB -0.405 29.351 29.700 0.094 0.000 0.755 549 E HN 0.618 nan 8.360 nan 0.000 0.447 550 V N 0.000 119.963 119.914 0.081 0.000 2.409 550 V HA 0.000 4.126 4.120 0.010 0.000 0.244 550 V CA 0.000 62.337 62.300 0.062 0.000 1.235 550 V CB 0.000 31.867 31.823 0.073 0.000 1.184 550 V HN 0.000 nan 8.190 nan 0.000 0.556