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 2hu0_1_F DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.057 176.094 -0.061 0.000 1.182 83 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 83 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 84 K N 2.702 123.087 120.400 -0.024 0.000 2.494 84 K HA 0.266 4.585 4.320 -0.001 0.000 0.273 84 K C -0.356 176.246 176.600 0.003 0.000 0.970 84 K CA -0.189 56.094 56.287 -0.006 0.000 0.963 84 K CB 0.419 32.926 32.500 0.011 0.000 0.913 84 K HN 0.415 nan 8.250 nan 0.000 0.502 85 L N 2.441 123.679 121.223 0.025 0.000 2.261 85 L HA 0.235 4.574 4.340 -0.001 0.000 0.289 85 L C -0.565 176.338 176.870 0.055 0.000 1.059 85 L CA 0.270 55.134 54.840 0.041 0.000 0.816 85 L CB 0.463 42.561 42.059 0.065 0.000 1.191 85 L HN 0.701 nan 8.230 nan 0.000 0.431 86 A N 3.602 126.449 122.820 0.046 0.000 2.362 86 A HA 0.565 4.884 4.320 -0.001 0.000 0.276 86 A C 0.851 178.469 177.584 0.057 0.000 1.153 86 A CA 0.131 52.197 52.037 0.049 0.000 0.813 86 A CB 0.245 19.267 19.000 0.036 0.000 1.081 86 A HN 0.876 nan 8.150 nan 0.000 0.507 87 G N 1.312 110.152 108.800 0.067 0.000 4.125 87 G HA2 0.176 4.135 3.960 -0.001 0.000 0.301 87 G HA3 0.176 4.135 3.960 -0.001 0.000 0.301 87 G C 0.486 175.413 174.900 0.045 0.000 1.273 87 G CA 0.160 45.300 45.100 0.067 0.000 1.095 87 G HN 0.948 nan 8.290 nan 0.000 0.582 88 N N -0.563 118.158 118.700 0.035 0.000 2.415 88 N HA -0.022 4.718 4.740 -0.001 0.000 0.176 88 N C 1.409 176.927 175.510 0.013 0.000 1.042 88 N CA 0.213 53.276 53.050 0.022 0.000 0.902 88 N CB 0.124 38.623 38.487 0.020 0.000 0.986 88 N HN 0.256 nan 8.380 nan 0.000 0.447 89 S N -0.042 115.667 115.700 0.015 0.000 2.634 89 S HA 0.380 4.850 4.470 -0.001 0.000 0.261 89 S C 0.073 174.674 174.600 0.001 0.000 1.271 89 S CA -0.782 57.421 58.200 0.006 0.000 0.985 89 S CB 1.459 64.663 63.200 0.005 0.000 0.968 89 S HN 0.109 nan 8.310 nan 0.000 0.568 90 S N -0.056 115.638 115.700 -0.010 0.000 2.718 90 S HA 0.503 4.973 4.470 -0.001 0.000 0.300 90 S C -0.110 174.466 174.600 -0.040 0.000 1.117 90 S CA -0.894 57.290 58.200 -0.026 0.000 1.002 90 S CB 0.480 63.660 63.200 -0.034 0.000 1.092 90 S HN 0.628 nan 8.310 nan 0.000 0.542 91 L N 1.521 122.689 121.223 -0.091 0.000 2.490 91 L HA 0.083 4.423 4.340 -0.001 0.000 0.274 91 L C 0.032 176.888 176.870 -0.023 0.000 1.201 91 L CA -0.461 54.304 54.840 -0.126 0.000 0.869 91 L CB -0.235 41.607 42.059 -0.362 0.000 1.123 91 L HN 0.688 nan 8.230 nan 0.000 0.484 92 c N 4.764 123.345 118.600 -0.031 0.000 2.596 92 c HA 0.098 4.667 4.570 -0.001 0.000 0.414 92 c C -1.461 172.649 174.090 0.034 0.000 1.396 92 c CA -1.118 55.196 56.329 -0.025 0.000 1.698 92 c CB -0.927 41.521 42.510 -0.103 0.000 2.572 92 c HN 0.511 nan 8.230 nan 0.000 0.604 93 P HA 0.386 nan 4.420 nan 0.000 0.276 93 P C -0.461 176.699 177.300 -0.233 0.000 1.230 93 P CA 0.350 63.402 63.100 -0.080 0.000 0.776 93 P CB 0.584 32.242 31.700 -0.071 0.000 0.888 94 I N -0.361 119.966 120.570 -0.406 0.000 3.239 94 I HA 0.492 4.662 4.170 -0.001 0.000 0.314 94 I C 0.005 175.866 176.117 -0.428 0.000 1.126 94 I CA -1.063 59.957 61.300 -0.466 0.000 0.973 94 I CB 2.274 39.830 38.000 -0.741 0.000 1.252 94 I HN 0.046 nan 8.210 nan 0.000 0.463 95 N N 0.704 119.177 118.700 -0.378 0.000 2.419 95 N HA 0.333 5.072 4.740 -0.001 0.000 0.216 95 N C 0.303 175.719 175.510 -0.156 0.000 1.118 95 N CA 0.507 53.422 53.050 -0.225 0.000 0.850 95 N CB 1.834 40.225 38.487 -0.160 0.000 1.292 95 N HN 0.906 nan 8.380 nan 0.000 0.467 96 G N -0.485 108.067 108.800 -0.413 0.000 2.682 96 G HA2 0.504 4.464 3.960 -0.001 0.000 0.303 96 G HA3 0.504 4.464 3.960 -0.001 0.000 0.303 96 G C -2.133 172.270 174.900 -0.828 0.000 1.341 96 G CA -0.718 44.109 45.100 -0.455 0.000 0.784 96 G HN 0.044 nan 8.290 nan 0.000 0.497 97 W N 0.163 121.425 121.300 -0.063 0.000 2.656 97 W HA 0.721 5.380 4.660 -0.001 0.000 0.327 97 W C 0.166 176.782 176.519 0.161 0.000 1.041 97 W CA -0.678 56.676 57.345 0.015 0.000 1.229 97 W CB 2.220 31.741 29.460 0.101 0.000 1.397 97 W HN 0.717 nan 8.180 nan 0.000 0.479 98 A N 2.567 125.562 122.820 0.290 0.000 2.312 98 A HA 0.734 5.053 4.320 -0.001 0.000 0.326 98 A C -0.190 177.464 177.584 0.116 0.000 1.172 98 A CA -0.861 51.301 52.037 0.208 0.000 0.821 98 A CB 0.439 19.481 19.000 0.071 0.000 1.166 98 A HN 0.759 nan 8.150 nan 0.000 0.493 99 V N 0.746 120.588 119.914 -0.121 0.000 2.599 99 V HA 0.045 4.165 4.120 -0.001 0.000 0.300 99 V C 0.625 176.493 176.094 -0.378 0.000 1.034 99 V CA 0.469 62.314 62.300 -0.759 0.000 1.115 99 V CB -0.443 30.843 31.823 -0.895 0.000 0.934 99 V HN 0.920 nan 8.190 nan 0.000 0.485 100 Y N 3.065 122.995 120.300 -0.616 0.000 2.607 100 Y HA 0.372 4.922 4.550 -0.001 0.000 0.276 100 Y C 1.205 176.951 175.900 -0.257 0.000 1.117 100 Y CA 0.448 58.371 58.100 -0.294 0.000 1.273 100 Y CB 0.651 39.022 38.460 -0.148 0.000 1.282 100 Y HN 1.023 nan 8.280 nan 0.000 0.514 101 S N -0.244 115.248 115.700 -0.347 0.000 2.611 101 S HA 0.504 4.974 4.470 -0.001 0.000 0.268 101 S C -1.557 172.880 174.600 -0.272 0.000 1.156 101 S CA -1.037 56.965 58.200 -0.329 0.000 0.817 101 S CB 2.430 65.437 63.200 -0.322 0.000 1.122 101 S HN 0.135 nan 8.310 nan 0.000 0.466 102 K N 0.632 120.924 120.400 -0.179 0.000 2.589 102 K HA 0.296 4.615 4.320 -0.001 0.000 0.253 102 K C -0.668 175.891 176.600 -0.069 0.000 0.974 102 K CA -0.363 55.869 56.287 -0.092 0.000 0.835 102 K CB 1.235 33.709 32.500 -0.043 0.000 1.272 102 K HN 0.741 nan 8.250 nan 0.000 0.444 103 D N 3.141 123.505 120.400 -0.060 0.000 2.249 103 D HA -0.104 4.536 4.640 -0.001 0.000 0.205 103 D C 0.019 176.296 176.300 -0.038 0.000 0.962 103 D CA 0.748 54.705 54.000 -0.072 0.000 0.860 103 D CB -0.306 40.426 40.800 -0.113 0.000 0.955 103 D HN 0.840 nan 8.370 nan 0.000 0.505 104 N N -0.793 117.908 118.700 0.001 0.000 2.778 104 N HA -0.297 4.442 4.740 -0.001 0.000 0.249 104 N C 1.016 176.534 175.510 0.015 0.000 1.069 104 N CA 0.665 53.731 53.050 0.027 0.000 0.831 104 N CB -1.247 37.255 38.487 0.025 0.000 1.142 104 N HN 0.368 nan 8.380 nan 0.000 0.573 105 S N 0.374 116.062 115.700 -0.021 0.000 2.381 105 S HA -0.247 4.223 4.470 -0.001 0.000 0.230 105 S C 1.551 176.149 174.600 -0.004 0.000 1.052 105 S CA 1.624 59.794 58.200 -0.050 0.000 1.068 105 S CB -0.402 62.733 63.200 -0.109 0.000 0.918 105 S HN 0.471 nan 8.310 nan 0.000 0.448 106 I N 1.460 122.061 120.570 0.052 0.000 2.353 106 I HA -0.109 4.061 4.170 -0.001 0.000 0.248 106 I C 3.101 179.365 176.117 0.245 0.000 1.119 106 I CA 1.204 62.581 61.300 0.128 0.000 1.417 106 I CB -0.325 37.767 38.000 0.155 0.000 1.078 106 I HN 0.246 nan 8.210 nan 0.000 0.421 107 R N 0.860 121.467 120.500 0.179 0.000 2.073 107 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 107 R C 2.316 178.649 176.300 0.055 0.000 1.134 107 R CA 1.469 57.658 56.100 0.149 0.000 0.952 107 R CB -0.363 29.998 30.300 0.102 0.000 0.850 107 R HN 0.324 nan 8.270 nan 0.000 0.433 108 I N -0.123 120.461 120.570 0.022 0.000 2.286 108 I HA -0.157 4.013 4.170 -0.001 0.000 0.248 108 I C 2.347 178.434 176.117 -0.050 0.000 1.115 108 I CA 1.380 62.666 61.300 -0.024 0.000 1.392 108 I CB -0.561 37.417 38.000 -0.037 0.000 1.065 108 I HN 0.319 nan 8.210 nan 0.000 0.418 109 G N -0.380 108.403 108.800 -0.027 0.000 2.625 109 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.214 109 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.214 109 G C 1.670 176.511 174.900 -0.097 0.000 1.132 109 G CA 0.792 45.858 45.100 -0.057 0.000 0.782 109 G HN 0.362 nan 8.290 nan 0.000 0.538 110 S N -0.318 115.277 115.700 -0.176 0.000 2.383 110 S HA -0.111 4.359 4.470 -0.001 0.000 0.229 110 S C 2.113 176.516 174.600 -0.328 0.000 1.030 110 S CA 2.090 59.978 58.200 -0.520 0.000 1.002 110 S CB -0.131 62.734 63.200 -0.558 0.000 0.829 110 S HN 0.570 nan 8.310 nan 0.000 0.467 111 K N -0.675 119.609 120.400 -0.194 0.000 2.325 111 K HA 0.253 4.573 4.320 -0.001 0.000 0.203 111 K C 1.166 177.704 176.600 -0.104 0.000 1.128 111 K CA 0.520 56.725 56.287 -0.136 0.000 0.931 111 K CB -0.221 32.216 32.500 -0.105 0.000 1.125 111 K HN 0.322 nan 8.250 nan 0.000 0.487 112 G N 0.876 109.619 108.800 -0.094 0.000 2.684 112 G HA2 0.024 3.984 3.960 -0.001 0.000 0.255 112 G HA3 0.024 3.984 3.960 -0.001 0.000 0.255 112 G C -0.764 174.065 174.900 -0.118 0.000 1.219 112 G CA -0.334 44.718 45.100 -0.080 0.000 0.901 112 G HN 0.311 nan 8.290 nan 0.000 0.548 113 D N 0.458 120.777 120.400 -0.136 0.000 2.518 113 D HA 0.301 4.940 4.640 -0.001 0.000 0.230 113 D C -0.301 175.750 176.300 -0.415 0.000 1.138 113 D CA 0.106 53.947 54.000 -0.267 0.000 0.964 113 D CB 1.255 41.891 40.800 -0.273 0.000 1.011 113 D HN -0.021 nan 8.370 nan 0.000 0.517 114 V N 2.129 121.845 119.914 -0.330 0.000 2.555 114 V HA 0.347 4.467 4.120 -0.001 0.000 0.302 114 V C 0.325 176.246 176.094 -0.288 0.000 1.038 114 V CA -0.914 61.194 62.300 -0.320 0.000 0.887 114 V CB 1.434 33.143 31.823 -0.190 0.000 0.991 114 V HN 0.247 nan 8.190 nan 0.000 0.434 115 F N 2.560 122.390 119.950 -0.201 0.000 2.506 115 F HA 0.233 4.760 4.527 -0.001 0.000 0.351 115 F C 0.618 176.328 175.800 -0.151 0.000 1.136 115 F CA 0.149 58.061 58.000 -0.148 0.000 1.298 115 F CB 1.091 40.038 39.000 -0.089 0.000 1.145 115 F HN 0.341 nan 8.300 nan 0.000 0.593 116 V N 6.689 126.692 119.914 0.149 0.000 2.432 116 V HA 0.509 4.629 4.120 -0.001 0.000 0.271 116 V C -0.297 175.853 176.094 0.093 0.000 1.046 116 V CA -0.293 62.041 62.300 0.055 0.000 0.945 116 V CB 0.084 31.934 31.823 0.045 0.000 0.992 116 V HN 0.616 nan 8.190 nan 0.000 0.471 117 I N 5.134 125.732 120.570 0.046 0.000 3.206 117 I HA 0.851 5.020 4.170 -0.001 0.000 0.313 117 I C -0.746 175.397 176.117 0.043 0.000 1.103 117 I CA -1.174 60.158 61.300 0.054 0.000 0.985 117 I CB 2.371 40.345 38.000 -0.044 0.000 1.240 117 I HN 0.403 nan 8.210 nan 0.000 0.464 118 R N 1.558 122.090 120.500 0.053 0.000 2.740 118 R HA 0.314 4.654 4.340 -0.001 0.000 0.273 118 R C -1.227 175.084 176.300 0.020 0.000 0.998 118 R CA -0.577 55.526 56.100 0.005 0.000 0.900 118 R CB 1.560 31.848 30.300 -0.021 0.000 1.223 118 R HN 0.947 nan 8.270 nan 0.000 0.466 119 E N 0.422 120.609 120.200 -0.022 0.000 2.369 119 E HA -0.138 4.212 4.350 -0.001 0.000 0.165 119 E C -2.025 174.548 176.600 -0.046 0.000 1.622 119 E CA 0.091 56.523 56.400 0.053 0.000 0.660 119 E CB -1.046 28.776 29.700 0.204 0.000 1.085 119 E HN 0.262 nan 8.360 nan 0.000 0.346 120 P HA 0.043 nan 4.420 nan 0.000 0.220 120 P C -0.192 176.593 177.300 -0.859 0.000 1.806 120 P CA -0.300 62.584 63.100 -0.359 0.000 0.976 120 P CB -0.910 30.640 31.700 -0.251 0.000 1.952 121 F N 0.346 119.695 119.950 -1.002 0.000 2.450 121 F HA 0.425 4.952 4.527 -0.001 0.000 0.339 121 F C 0.193 175.608 175.800 -0.641 0.000 1.146 121 F CA -1.020 56.115 58.000 -1.442 0.000 1.267 121 F CB 0.112 38.832 39.000 -0.468 0.000 1.178 121 F HN -0.112 nan 8.300 nan 0.000 0.585 122 I N 1.624 121.970 120.570 -0.373 0.000 2.577 122 I HA 0.487 4.657 4.170 -0.001 0.000 0.305 122 I C -0.125 176.072 176.117 0.134 0.000 0.986 122 I CA -0.713 60.434 61.300 -0.255 0.000 1.189 122 I CB 1.856 39.354 38.000 -0.836 0.000 1.355 122 I HN 0.784 nan 8.210 nan 0.000 0.476 123 S N 3.086 118.937 115.700 0.251 0.000 2.535 123 S HA 0.561 5.031 4.470 -0.001 0.000 0.272 123 S C -1.323 173.643 174.600 0.610 0.000 1.149 123 S CA -0.499 58.001 58.200 0.500 0.000 0.888 123 S CB 1.158 64.721 63.200 0.605 0.000 1.110 123 S HN 0.674 nan 8.310 nan 0.000 0.463 124 c N 2.802 121.720 118.600 0.529 0.000 2.562 124 c HA 0.925 5.495 4.570 -0.001 0.000 0.332 124 c C 1.115 175.309 174.090 0.174 0.000 1.201 124 c CA -0.509 56.066 56.329 0.409 0.000 1.803 124 c CB 1.231 43.940 42.510 0.331 0.000 2.328 124 c HN 1.014 nan 8.230 nan 0.000 0.500 125 S N 0.629 116.306 115.700 -0.038 0.000 2.505 125 S HA 0.295 4.764 4.470 -0.001 0.000 0.273 125 S C 0.943 175.398 174.600 -0.242 0.000 1.123 125 S CA -0.015 57.860 58.200 -0.542 0.000 1.006 125 S CB -0.124 62.466 63.200 -1.016 0.000 1.243 125 S HN 0.922 nan 8.310 nan 0.000 0.498 126 H N 0.105 118.894 119.070 -0.469 0.000 2.539 126 H HA 0.394 4.950 4.556 -0.001 0.000 0.267 126 H C 1.040 176.300 175.328 -0.113 0.000 0.982 126 H CA 0.394 56.322 56.048 -0.200 0.000 1.146 126 H CB -0.351 29.321 29.762 -0.150 0.000 1.382 126 H HN 0.469 nan 8.280 nan 0.000 0.577 127 L N -0.157 120.775 121.223 -0.484 0.000 2.953 127 L HA 0.244 4.584 4.340 -0.001 0.000 0.258 127 L C 0.029 176.817 176.870 -0.137 0.000 1.100 127 L CA 0.107 54.726 54.840 -0.369 0.000 0.971 127 L CB 0.739 42.489 42.059 -0.514 0.000 1.474 127 L HN 0.217 nan 8.230 nan 0.000 0.540 128 E N -1.185 118.978 120.200 -0.062 0.000 2.430 128 E HA 0.435 4.785 4.350 -0.001 0.000 0.279 128 E C -1.619 175.081 176.600 0.168 0.000 1.003 128 E CA -0.851 55.584 56.400 0.058 0.000 0.801 128 E CB 2.023 31.760 29.700 0.061 0.000 1.313 128 E HN -0.146 nan 8.360 nan 0.000 0.459 129 c N 1.208 119.916 118.600 0.181 0.000 2.322 129 c HA 0.616 5.185 4.570 -0.001 0.000 0.324 129 c C -0.293 173.874 174.090 0.128 0.000 1.284 129 c CA -0.483 55.984 56.329 0.230 0.000 1.606 129 c CB -0.002 42.674 42.510 0.278 0.000 2.251 129 c HN 0.564 nan 8.230 nan 0.000 0.502 130 R N 1.406 121.990 120.500 0.139 0.000 2.787 130 R HA 0.684 5.023 4.340 -0.001 0.000 0.271 130 R C -0.713 175.466 176.300 -0.202 0.000 0.993 130 R CA -0.507 55.518 56.100 -0.125 0.000 0.993 130 R CB 1.516 31.582 30.300 -0.391 0.000 1.155 130 R HN 0.564 nan 8.270 nan 0.000 0.486 131 T N 2.332 116.673 114.554 -0.355 0.000 2.756 131 T HA 0.417 4.766 4.350 -0.001 0.000 0.290 131 T C -0.799 173.581 174.700 -0.533 0.000 0.985 131 T CA -0.337 61.552 62.100 -0.352 0.000 0.955 131 T CB 0.189 68.907 68.868 -0.251 0.000 0.930 131 T HN 0.171 nan 8.240 nan 0.000 0.451 132 F N 3.993 123.485 119.950 -0.762 0.000 2.399 132 F HA 0.773 5.300 4.527 -0.001 0.000 0.328 132 F C 0.104 175.437 175.800 -0.778 0.000 1.084 132 F CA -1.109 56.280 58.000 -1.018 0.000 1.053 132 F CB 0.928 38.937 39.000 -1.653 0.000 1.209 132 F HN 0.583 nan 8.300 nan 0.000 0.502 133 F N -0.760 118.909 119.950 -0.469 0.000 2.773 133 F HA 0.674 5.200 4.527 -0.001 0.000 0.314 133 F C -2.332 173.346 175.800 -0.203 0.000 1.160 133 F CA -1.557 56.260 58.000 -0.305 0.000 0.920 133 F CB 1.073 39.901 39.000 -0.287 0.000 1.323 133 F HN 0.184 nan 8.300 nan 0.000 0.457 134 L N 1.990 123.237 121.223 0.040 0.000 2.322 134 L HA 0.744 5.084 4.340 -0.001 0.000 0.281 134 L C -0.463 176.450 176.870 0.072 0.000 1.014 134 L CA -0.674 54.159 54.840 -0.012 0.000 0.815 134 L CB 2.302 44.396 42.059 0.058 0.000 1.247 134 L HN 0.955 nan 8.230 nan 0.000 0.421 135 T N -1.593 112.949 114.554 -0.020 0.000 2.908 135 T HA 0.281 4.630 4.350 -0.001 0.000 0.290 135 T C 0.240 174.955 174.700 0.024 0.000 1.034 135 T CA -0.846 61.248 62.100 -0.011 0.000 1.010 135 T CB 2.285 71.006 68.868 -0.246 0.000 1.068 135 T HN 0.394 nan 8.240 nan 0.000 0.481 136 Q N 0.576 120.422 119.800 0.077 0.000 2.415 136 Q HA 0.186 4.526 4.340 -0.001 0.000 0.206 136 Q C 1.336 177.402 176.000 0.111 0.000 0.946 136 Q CA 0.755 56.627 55.803 0.115 0.000 0.951 136 Q CB 0.027 28.841 28.738 0.127 0.000 1.026 136 Q HN 1.288 nan 8.270 nan 0.000 0.510 137 G N 0.676 109.521 108.800 0.074 0.000 2.256 137 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.272 137 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.272 137 G C -0.085 174.900 174.900 0.141 0.000 1.076 137 G CA 0.323 45.480 45.100 0.095 0.000 0.882 137 G HN 0.553 nan 8.290 nan 0.000 0.497 138 A N -0.596 122.363 122.820 0.232 0.000 2.572 138 A HA 0.862 5.181 4.320 -0.001 0.000 0.295 138 A C -0.340 177.328 177.584 0.140 0.000 1.072 138 A CA -0.771 51.360 52.037 0.156 0.000 0.691 138 A CB 1.346 20.427 19.000 0.134 0.000 1.291 138 A HN 0.799 nan 8.150 nan 0.000 0.404 139 L N 1.630 122.856 121.223 0.004 0.000 2.334 139 L HA 0.454 4.793 4.340 -0.001 0.000 0.275 139 L C -0.132 176.665 176.870 -0.121 0.000 1.036 139 L CA -0.734 54.041 54.840 -0.108 0.000 0.807 139 L CB 1.307 43.252 42.059 -0.189 0.000 1.231 139 L HN 0.658 nan 8.230 nan 0.000 0.438 140 L N 2.901 124.013 121.223 -0.185 0.000 2.506 140 L HA -0.018 4.322 4.340 -0.001 0.000 0.281 140 L C 1.228 177.976 176.870 -0.203 0.000 1.228 140 L CA 0.362 55.026 54.840 -0.294 0.000 0.850 140 L CB -0.049 41.846 42.059 -0.273 0.000 1.110 140 L HN 0.801 nan 8.230 nan 0.000 0.496 141 N N 0.418 118.977 118.700 -0.235 0.000 2.909 141 N HA -0.198 4.541 4.740 -0.001 0.000 0.242 141 N C -0.395 175.084 175.510 -0.052 0.000 0.975 141 N CA 1.245 54.249 53.050 -0.077 0.000 0.921 141 N CB -0.651 37.795 38.487 -0.068 0.000 1.112 141 N HN 0.836 nan 8.380 nan 0.000 0.581 142 D N 0.078 120.443 120.400 -0.058 0.000 2.228 142 D HA 0.294 4.933 4.640 -0.001 0.000 0.247 142 D C 1.421 177.723 176.300 0.003 0.000 0.995 142 D CA -0.310 53.686 54.000 -0.007 0.000 0.903 142 D CB 0.967 41.783 40.800 0.026 0.000 1.205 142 D HN 0.182 nan 8.370 nan 0.000 0.459 143 K N 1.596 121.981 120.400 -0.025 0.000 2.211 143 K HA -0.197 4.122 4.320 -0.001 0.000 0.204 143 K C 1.006 177.532 176.600 -0.122 0.000 1.047 143 K CA 1.185 57.421 56.287 -0.086 0.000 0.935 143 K CB -0.189 32.220 32.500 -0.152 0.000 0.728 143 K HN 0.477 nan 8.250 nan 0.000 0.452 144 H N 1.034 120.106 119.070 0.004 0.000 2.561 144 H HA 0.015 4.571 4.556 -0.001 0.000 0.278 144 H C 1.397 176.741 175.328 0.027 0.000 1.014 144 H CA 1.328 57.379 56.048 0.005 0.000 1.211 144 H CB 0.255 30.009 29.762 -0.012 0.000 1.365 144 H HN 0.518 nan 8.280 nan 0.000 0.594 145 S N -0.254 115.514 115.700 0.112 0.000 2.605 145 S HA -0.059 4.411 4.470 -0.001 0.000 0.217 145 S C 1.676 176.372 174.600 0.160 0.000 0.958 145 S CA -0.235 58.035 58.200 0.116 0.000 0.919 145 S CB 0.049 63.267 63.200 0.031 0.000 0.780 145 S HN 0.262 nan 8.310 nan 0.000 0.507 146 N N 2.676 121.445 118.700 0.116 0.000 2.187 146 N HA -0.220 4.519 4.740 -0.001 0.000 0.194 146 N C 1.664 177.237 175.510 0.105 0.000 1.002 146 N CA 1.897 55.007 53.050 0.100 0.000 0.882 146 N CB -1.109 37.404 38.487 0.043 0.000 1.003 146 N HN 0.772 nan 8.380 nan 0.000 0.443 147 G N -1.454 107.411 108.800 0.109 0.000 2.228 147 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.270 147 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.270 147 G C 1.081 176.015 174.900 0.057 0.000 0.976 147 G CA 1.821 46.980 45.100 0.097 0.000 0.636 147 G HN 0.611 nan 8.290 nan 0.000 0.542 148 T N -1.020 113.560 114.554 0.044 0.000 2.962 148 T HA 0.260 4.610 4.350 -0.001 0.000 0.270 148 T C 1.447 176.162 174.700 0.024 0.000 1.088 148 T CA 0.707 62.821 62.100 0.022 0.000 1.127 148 T CB -0.266 68.611 68.868 0.015 0.000 0.883 148 T HN 1.034 nan 8.240 nan 0.000 0.493 149 V N 3.193 123.132 119.914 0.042 0.000 2.992 149 V HA -0.064 4.055 4.120 -0.001 0.000 0.294 149 V C 0.844 176.950 176.094 0.020 0.000 1.254 149 V CA -0.496 61.831 62.300 0.046 0.000 1.359 149 V CB -0.565 31.311 31.823 0.089 0.000 0.914 149 V HN 0.683 nan 8.190 nan 0.000 0.519 150 K N 3.331 123.729 120.400 -0.004 0.000 2.518 150 K HA 0.008 4.328 4.320 -0.001 0.000 0.276 150 K C 0.467 177.045 176.600 -0.036 0.000 0.974 150 K CA 0.055 56.317 56.287 -0.042 0.000 0.986 150 K CB 0.289 32.738 32.500 -0.085 0.000 0.901 150 K HN 0.593 nan 8.250 nan 0.000 0.497 151 D N 1.840 122.209 120.400 -0.051 0.000 2.117 151 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 151 D C 0.256 176.527 176.300 -0.048 0.000 0.987 151 D CA 1.528 55.517 54.000 -0.019 0.000 0.829 151 D CB 0.062 40.857 40.800 -0.008 0.000 0.961 151 D HN 0.492 nan 8.370 nan 0.000 0.460 152 R N 1.506 121.866 120.500 -0.233 0.000 3.171 152 R HA 0.223 4.562 4.340 -0.001 0.000 0.241 152 R C 0.191 176.297 176.300 -0.324 0.000 1.421 152 R CA -0.229 55.584 56.100 -0.478 0.000 1.444 152 R CB 0.669 30.129 30.300 -1.400 0.000 1.247 152 R HN 0.017 nan 8.270 nan 0.000 0.636 153 S N 0.861 116.532 115.700 -0.047 0.000 2.672 153 S HA 0.368 4.838 4.470 -0.001 0.000 0.276 153 S C -1.423 173.184 174.600 0.013 0.000 1.207 153 S CA -1.310 56.871 58.200 -0.031 0.000 1.002 153 S CB 1.353 64.579 63.200 0.043 0.000 0.998 153 S HN 0.225 nan 8.310 nan 0.000 0.542 154 P HA 0.051 nan 4.420 nan 0.000 0.245 154 P C 0.224 177.415 177.300 -0.182 0.000 1.212 154 P CA 0.926 63.932 63.100 -0.155 0.000 0.774 154 P CB -0.368 31.180 31.700 -0.254 0.000 0.999 155 H N -1.709 117.421 119.070 0.100 0.000 2.575 155 H HA 0.218 4.774 4.556 -0.001 0.000 0.267 155 H C 0.962 176.337 175.328 0.078 0.000 0.966 155 H CA -0.456 55.638 56.048 0.076 0.000 1.165 155 H CB 0.091 29.890 29.762 0.061 0.000 1.433 155 H HN -0.076 nan 8.280 nan 0.000 0.544 156 R N 2.272 122.878 120.500 0.177 0.000 2.442 156 R HA 0.112 4.451 4.340 -0.001 0.000 0.291 156 R C -0.374 175.972 176.300 0.076 0.000 1.069 156 R CA 0.304 56.487 56.100 0.139 0.000 1.022 156 R CB 0.321 30.744 30.300 0.204 0.000 0.976 156 R HN 0.272 nan 8.270 nan 0.000 0.443 157 T N 1.547 116.097 114.554 -0.006 0.000 2.916 157 T HA 0.428 4.778 4.350 -0.001 0.000 0.305 157 T C -1.132 173.408 174.700 -0.268 0.000 1.119 157 T CA -1.025 61.017 62.100 -0.097 0.000 1.008 157 T CB 1.289 70.164 68.868 0.012 0.000 1.129 157 T HN 0.360 nan 8.240 nan 0.000 0.480 158 L N 2.942 123.931 121.223 -0.389 0.000 2.264 158 L HA 0.752 5.092 4.340 -0.001 0.000 0.289 158 L C -0.670 175.771 176.870 -0.715 0.000 1.044 158 L CA -0.268 54.291 54.840 -0.469 0.000 0.807 158 L CB 0.355 42.224 42.059 -0.317 0.000 1.192 158 L HN 0.834 nan 8.230 nan 0.000 0.425 159 M N 3.207 122.231 119.600 -0.959 0.000 2.704 159 M HA 0.654 5.133 4.480 -0.001 0.000 0.284 159 M C -0.736 174.764 176.300 -1.335 0.000 1.275 159 M CA -0.740 53.935 55.300 -1.042 0.000 0.811 159 M CB 2.557 34.598 32.600 -0.931 0.000 1.741 159 M HN 0.662 nan 8.290 nan 0.000 0.458 160 S N 0.287 115.427 115.700 -0.934 0.000 2.537 160 S HA 0.820 5.289 4.470 -0.001 0.000 0.270 160 S C -1.030 173.327 174.600 -0.405 0.000 1.142 160 S CA -0.831 56.824 58.200 -0.908 0.000 0.870 160 S CB 1.454 63.650 63.200 -1.673 0.000 1.112 160 S HN 1.089 nan 8.310 nan 0.000 0.466 161 C N -0.122 119.037 119.300 -0.236 0.000 3.154 161 C HA 0.911 5.371 4.460 -0.001 0.000 0.312 161 C C -2.975 171.894 174.990 -0.201 0.000 1.349 161 C CA -2.182 56.749 59.018 -0.145 0.000 1.518 161 C CB 1.253 28.979 27.740 -0.023 0.000 1.934 161 C HN 0.731 nan 8.230 nan 0.000 0.462 162 P HA 0.188 nan 4.420 nan 0.000 0.271 162 P C 0.067 177.283 177.300 -0.140 0.000 1.216 162 P CA 0.503 63.526 63.100 -0.128 0.000 0.771 162 P CB 0.444 32.091 31.700 -0.089 0.000 0.864 163 V N 2.996 122.826 119.914 -0.140 0.000 2.843 163 V HA 0.121 4.240 4.120 -0.001 0.000 0.305 163 V C 1.926 177.913 176.094 -0.179 0.000 1.120 163 V CA 2.091 64.293 62.300 -0.163 0.000 1.254 163 V CB -0.690 31.042 31.823 -0.152 0.000 0.901 163 V HN 1.079 nan 8.190 nan 0.000 0.503 164 G N 3.278 111.971 108.800 -0.178 0.000 2.241 164 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 164 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 164 G C 0.060 174.879 174.900 -0.136 0.000 0.998 164 G CA 0.232 45.231 45.100 -0.168 0.000 0.621 164 G HN 0.688 nan 8.290 nan 0.000 0.519 165 E N 0.783 120.902 120.200 -0.136 0.000 2.277 165 E HA 0.614 4.963 4.350 -0.001 0.000 0.274 165 E C 0.601 177.117 176.600 -0.140 0.000 1.022 165 E CA -0.121 56.209 56.400 -0.117 0.000 0.853 165 E CB 1.350 30.989 29.700 -0.101 0.000 1.086 165 E HN 0.648 nan 8.360 nan 0.000 0.397 166 A N 4.662 127.408 122.820 -0.124 0.000 2.492 166 A HA 0.176 4.495 4.320 -0.001 0.000 0.254 166 A C -2.086 175.383 177.584 -0.191 0.000 1.091 166 A CA -1.135 50.810 52.037 -0.153 0.000 0.768 166 A CB -0.321 18.608 19.000 -0.117 0.000 1.028 166 A HN 0.327 nan 8.150 nan 0.000 0.498 167 P HA 0.085 nan 4.420 nan 0.000 0.270 167 P C 0.199 177.414 177.300 -0.141 0.000 1.242 167 P CA 0.478 63.391 63.100 -0.311 0.000 0.768 167 P CB 1.242 32.353 31.700 -0.981 0.000 0.820 168 S N 3.280 118.929 115.700 -0.085 0.000 3.881 168 S HA 0.149 4.619 4.470 -0.001 0.000 0.189 168 S C 1.092 175.511 174.600 -0.302 0.000 1.135 168 S CA -0.104 57.871 58.200 -0.375 0.000 1.435 168 S CB -0.574 62.390 63.200 -0.394 0.000 1.506 168 S HN 0.377 nan 8.310 nan 0.000 0.814 169 Y N 2.925 123.193 120.300 -0.053 0.000 4.014 169 Y HA -0.333 4.217 4.550 -0.001 0.000 0.369 169 Y C 1.524 177.413 175.900 -0.018 0.000 0.907 169 Y CA 1.391 59.468 58.100 -0.038 0.000 2.612 169 Y CB -1.572 36.847 38.460 -0.069 0.000 1.066 169 Y HN 0.793 nan 8.280 nan 0.000 0.547 170 N N -0.946 117.819 118.700 0.108 0.000 2.171 170 N HA 0.102 4.841 4.740 -0.001 0.000 0.212 170 N C -0.503 175.036 175.510 0.047 0.000 1.184 170 N CA 0.379 53.462 53.050 0.056 0.000 0.888 170 N CB 0.396 38.893 38.487 0.017 0.000 1.038 170 N HN 0.050 nan 8.380 nan 0.000 0.517 171 S N 0.775 116.539 115.700 0.106 0.000 2.462 171 S HA 0.336 4.806 4.470 -0.001 0.000 0.294 171 S C -0.330 174.301 174.600 0.052 0.000 1.144 171 S CA -0.814 57.456 58.200 0.117 0.000 1.088 171 S CB 2.195 65.601 63.200 0.342 0.000 1.009 171 S HN 0.238 nan 8.310 nan 0.000 0.484 172 R N 1.998 122.457 120.500 -0.068 0.000 2.410 172 R HA 0.334 4.674 4.340 -0.001 0.000 0.288 172 R C -0.998 175.231 176.300 -0.117 0.000 1.051 172 R CA -0.474 55.579 56.100 -0.079 0.000 1.021 172 R CB 0.487 30.695 30.300 -0.153 0.000 1.032 172 R HN 0.582 nan 8.270 nan 0.000 0.481 173 F N 3.366 123.229 119.950 -0.145 0.000 2.396 173 F HA 0.172 4.699 4.527 -0.001 0.000 0.343 173 F C 0.562 176.266 175.800 -0.161 0.000 1.104 173 F CA 0.052 57.955 58.000 -0.162 0.000 1.161 173 F CB 1.133 40.072 39.000 -0.101 0.000 1.146 173 F HN 0.639 nan 8.300 nan 0.000 0.522 174 E N 2.272 121.820 120.200 -1.088 0.000 2.378 174 E HA 0.182 4.532 4.350 -0.001 0.000 0.200 174 E C -0.266 175.858 176.600 -0.793 0.000 0.882 174 E CA 0.317 56.312 56.400 -0.675 0.000 1.061 174 E CB 0.663 30.098 29.700 -0.442 0.000 1.049 174 E HN 0.473 nan 8.360 nan 0.000 0.494 175 S N -0.519 114.450 115.700 -1.217 0.000 2.578 175 S HA 0.319 4.789 4.470 -0.001 0.000 0.272 175 S C -1.569 172.787 174.600 -0.407 0.000 1.145 175 S CA -0.615 57.231 58.200 -0.589 0.000 0.835 175 S CB 1.410 64.438 63.200 -0.286 0.000 1.104 175 S HN -0.105 nan 8.310 nan 0.000 0.458 176 V N 2.570 122.479 119.914 -0.007 0.000 2.408 176 V HA 0.794 4.914 4.120 -0.001 0.000 0.267 176 V C 0.407 176.444 176.094 -0.094 0.000 1.047 176 V CA 0.456 62.791 62.300 0.058 0.000 0.937 176 V CB 0.056 31.948 31.823 0.116 0.000 0.999 176 V HN 1.054 nan 8.190 nan 0.000 0.472 177 A N 5.365 128.116 122.820 -0.116 0.000 2.594 177 A HA 0.628 4.948 4.320 -0.001 0.000 0.296 177 A C -0.407 177.115 177.584 -0.104 0.000 1.056 177 A CA -0.729 51.167 52.037 -0.235 0.000 0.693 177 A CB 1.163 20.009 19.000 -0.257 0.000 1.278 177 A HN 0.938 nan 8.150 nan 0.000 0.408 178 W N 1.135 122.430 121.300 -0.008 0.000 2.991 178 W HA 0.556 5.216 4.660 -0.001 0.000 0.391 178 W C 0.013 176.547 176.519 0.026 0.000 1.054 178 W CA 0.296 57.645 57.345 0.007 0.000 1.856 178 W CB 0.051 29.515 29.460 0.006 0.000 1.132 178 W HN 0.947 nan 8.180 nan 0.000 0.601 179 S N 0.710 116.406 115.700 -0.008 0.000 2.543 179 S HA 0.710 5.180 4.470 -0.001 0.000 0.274 179 S C -1.206 173.348 174.600 -0.077 0.000 1.149 179 S CA 0.192 58.425 58.200 0.055 0.000 0.866 179 S CB 1.256 64.484 63.200 0.046 0.000 1.111 179 S HN 0.512 nan 8.310 nan 0.000 0.457 180 A N 1.665 124.483 122.820 -0.002 0.000 2.515 180 A HA 0.932 5.251 4.320 -0.001 0.000 0.292 180 A C -0.626 176.920 177.584 -0.063 0.000 1.065 180 A CA -0.015 52.002 52.037 -0.034 0.000 0.641 180 A CB 0.670 19.678 19.000 0.014 0.000 1.306 180 A HN 2.218 nan 8.150 nan 0.000 0.441 181 S N -0.893 114.752 115.700 -0.092 0.000 2.611 181 S HA 0.988 5.457 4.470 -0.001 0.000 0.268 181 S C -0.790 173.741 174.600 -0.115 0.000 1.156 181 S CA 0.255 58.316 58.200 -0.232 0.000 0.817 181 S CB 0.981 64.047 63.200 -0.224 0.000 1.122 181 S HN 2.726 nan 8.310 nan 0.000 0.466 182 A N -0.009 122.722 122.820 -0.148 0.000 2.605 182 A HA 0.873 5.192 4.320 -0.001 0.000 0.294 182 A C -0.607 177.011 177.584 0.056 0.000 1.062 182 A CA -0.289 51.671 52.037 -0.128 0.000 0.682 182 A CB 0.560 19.167 19.000 -0.654 0.000 1.278 182 A HN 2.521 nan 8.150 nan 0.000 0.410 183 c N -0.360 118.383 118.600 0.238 0.000 3.302 183 c HA 0.808 5.377 4.570 -0.001 0.000 0.347 183 c C -0.827 173.386 174.090 0.205 0.000 1.218 183 c CA -0.756 55.749 56.329 0.294 0.000 1.234 183 c CB 0.432 43.059 42.510 0.195 0.000 1.551 183 c HN 1.322 nan 8.230 nan 0.000 0.501 184 H N 0.816 119.768 119.070 -0.197 0.000 2.469 184 H HA 0.541 5.096 4.556 -0.001 0.000 0.342 184 H C 0.601 175.811 175.328 -0.198 0.000 1.115 184 H CA -0.022 55.718 56.048 -0.513 0.000 1.204 184 H CB 1.515 30.538 29.762 -1.233 0.000 1.492 184 H HN 0.844 nan 8.280 nan 0.000 0.499 185 D N 2.655 123.016 120.400 -0.064 0.000 2.339 185 D HA 0.115 4.754 4.640 -0.001 0.000 0.217 185 D C 1.426 177.787 176.300 0.102 0.000 1.050 185 D CA 0.696 54.732 54.000 0.060 0.000 0.856 185 D CB 0.407 41.243 40.800 0.060 0.000 0.922 185 D HN 0.880 nan 8.370 nan 0.000 0.518 186 G N -0.839 108.132 108.800 0.286 0.000 2.259 186 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 186 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 186 G C 1.181 176.023 174.900 -0.097 0.000 1.001 186 G CA 0.461 45.575 45.100 0.023 0.000 0.627 186 G HN 0.391 nan 8.290 nan 0.000 0.501 187 T N -0.030 114.493 114.554 -0.053 0.000 3.053 187 T HA 0.515 4.864 4.350 -0.001 0.000 0.236 187 T C 0.964 175.534 174.700 -0.216 0.000 0.996 187 T CA 1.546 63.598 62.100 -0.080 0.000 1.185 187 T CB 0.260 69.132 68.868 0.006 0.000 0.892 187 T HN 0.471 nan 8.240 nan 0.000 0.432 188 S N -1.089 114.239 115.700 -0.620 0.000 2.685 188 S HA 0.538 5.007 4.470 -0.001 0.000 0.282 188 S C -1.911 171.971 174.600 -1.195 0.000 1.159 188 S CA -1.008 56.653 58.200 -0.899 0.000 0.833 188 S CB 1.263 63.852 63.200 -1.017 0.000 1.151 188 S HN 0.389 nan 8.310 nan 0.000 0.485 189 W N 1.458 122.349 121.300 -0.680 0.000 2.316 189 W HA 0.609 5.268 4.660 -0.001 0.000 0.321 189 W C -0.480 175.877 176.519 -0.269 0.000 1.203 189 W CA -0.248 56.888 57.345 -0.348 0.000 1.214 189 W CB 0.738 30.170 29.460 -0.046 0.000 1.169 189 W HN 0.341 nan 8.180 nan 0.000 0.561 190 L N 4.560 125.905 121.223 0.203 0.000 2.319 190 L HA 0.599 4.939 4.340 -0.001 0.000 0.281 190 L C -0.063 176.889 176.870 0.136 0.000 1.005 190 L CA -0.278 54.671 54.840 0.183 0.000 0.828 190 L CB 0.964 43.137 42.059 0.190 0.000 1.227 190 L HN 0.377 nan 8.230 nan 0.000 0.415 191 T N 3.272 117.870 114.554 0.074 0.000 2.856 191 T HA 0.737 5.087 4.350 -0.001 0.000 0.283 191 T C -0.245 174.433 174.700 -0.037 0.000 1.008 191 T CA -0.586 61.511 62.100 -0.005 0.000 0.997 191 T CB 1.263 70.114 68.868 -0.029 0.000 0.992 191 T HN 0.477 nan 8.240 nan 0.000 0.454 192 I N 2.157 122.685 120.570 -0.070 0.000 2.411 192 I HA 0.549 4.718 4.170 -0.001 0.000 0.284 192 I C 0.383 176.420 176.117 -0.134 0.000 1.012 192 I CA -0.954 60.284 61.300 -0.103 0.000 1.119 192 I CB 1.678 39.610 38.000 -0.113 0.000 1.261 192 I HN 0.957 nan 8.210 nan 0.000 0.448 193 G N 7.243 115.947 108.800 -0.160 0.000 2.487 193 G HA2 0.712 4.671 3.960 -0.001 0.000 0.314 193 G HA3 0.712 4.671 3.960 -0.001 0.000 0.314 193 G C -0.790 173.936 174.900 -0.290 0.000 1.267 193 G CA -0.407 44.566 45.100 -0.212 0.000 0.937 193 G HN 0.504 nan 8.290 nan 0.000 0.481 194 I N 2.147 122.450 120.570 -0.445 0.000 2.312 194 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 194 I C 0.346 175.802 176.117 -1.102 0.000 1.008 194 I CA -0.147 60.755 61.300 -0.663 0.000 1.226 194 I CB 1.680 39.230 38.000 -0.751 0.000 1.371 194 I HN 0.430 nan 8.210 nan 0.000 0.468 195 S N 3.580 118.863 115.700 -0.695 0.000 2.697 195 S HA 0.981 5.451 4.470 -0.001 0.000 0.289 195 S C -0.298 174.303 174.600 0.001 0.000 1.149 195 S CA 0.184 58.090 58.200 -0.490 0.000 0.850 195 S CB 1.923 65.008 63.200 -0.192 0.000 1.151 195 S HN 1.058 nan 8.310 nan 0.000 0.491 196 G N 1.588 110.594 108.800 0.344 0.000 2.422 196 G HA2 0.052 4.012 3.960 -0.001 0.000 0.607 196 G HA3 0.052 4.012 3.960 -0.001 0.000 0.607 196 G C -3.394 171.716 174.900 0.351 0.000 1.270 196 G CA -0.594 44.672 45.100 0.276 0.000 0.992 196 G HN 0.659 nan 8.290 nan 0.000 0.499 197 P HA 0.358 nan 4.420 nan 0.000 0.279 197 P C 0.011 177.352 177.300 0.068 0.000 1.239 197 P CA -0.169 62.976 63.100 0.076 0.000 0.789 197 P CB 0.980 32.703 31.700 0.038 0.000 0.933 198 D N 1.505 121.875 120.400 -0.050 0.000 2.158 198 D HA -0.182 4.458 4.640 -0.001 0.000 0.197 198 D C 1.236 177.525 176.300 -0.018 0.000 0.995 198 D CA 1.626 55.578 54.000 -0.081 0.000 0.846 198 D CB -0.474 40.237 40.800 -0.148 0.000 0.941 198 D HN 0.526 nan 8.370 nan 0.000 0.456 199 N N -0.673 118.017 118.700 -0.017 0.000 2.313 199 N HA 0.142 4.881 4.740 -0.001 0.000 0.207 199 N C 0.670 176.179 175.510 -0.001 0.000 1.141 199 N CA 0.334 53.372 53.050 -0.021 0.000 0.830 199 N CB 0.556 39.028 38.487 -0.025 0.000 1.008 199 N HN 0.105 nan 8.380 nan 0.000 0.481 200 G N -1.290 107.527 108.800 0.029 0.000 5.413 200 G HA2 0.420 4.380 3.960 -0.001 0.000 0.206 200 G HA3 0.420 4.380 3.960 -0.001 0.000 0.206 200 G C 0.012 174.950 174.900 0.064 0.000 0.794 200 G CA -0.107 45.012 45.100 0.033 0.000 0.751 200 G HN 0.491 nan 8.290 nan 0.000 0.334 201 A N -0.323 122.571 122.820 0.123 0.000 2.645 201 A HA 0.450 4.770 4.320 -0.001 0.000 0.233 201 A C 0.513 178.113 177.584 0.026 0.000 1.100 201 A CA 1.119 53.244 52.037 0.147 0.000 0.793 201 A CB 0.748 19.899 19.000 0.252 0.000 1.028 201 A HN 1.744 nan 8.150 nan 0.000 0.516 202 V N 0.230 120.120 119.914 -0.040 0.000 2.851 202 V HA 0.697 4.816 4.120 -0.001 0.000 0.307 202 V C -0.091 175.917 176.094 -0.143 0.000 1.129 202 V CA -0.041 62.221 62.300 -0.063 0.000 0.932 202 V CB 1.684 33.489 31.823 -0.029 0.000 1.024 202 V HN 1.939 nan 8.190 nan 0.000 0.426 203 A N 5.797 128.532 122.820 -0.142 0.000 2.274 203 A HA 0.786 5.106 4.320 -0.001 0.000 0.309 203 A C -0.579 176.918 177.584 -0.145 0.000 1.226 203 A CA -0.467 51.456 52.037 -0.190 0.000 0.853 203 A CB 1.214 20.086 19.000 -0.214 0.000 1.146 203 A HN 1.246 nan 8.150 nan 0.000 0.518 204 V N 4.537 124.368 119.914 -0.139 0.000 2.370 204 V HA 0.320 4.440 4.120 -0.001 0.000 0.279 204 V C -0.157 175.885 176.094 -0.086 0.000 1.029 204 V CA -0.179 62.066 62.300 -0.092 0.000 0.870 204 V CB 0.946 32.727 31.823 -0.071 0.000 0.984 204 V HN 0.721 nan 8.190 nan 0.000 0.451 205 L N 5.392 126.575 121.223 -0.067 0.000 2.296 205 L HA 0.640 4.979 4.340 -0.001 0.000 0.286 205 L C -0.114 176.758 176.870 0.003 0.000 1.023 205 L CA -0.625 54.188 54.840 -0.045 0.000 0.812 205 L CB 1.174 43.198 42.059 -0.058 0.000 1.223 205 L HN 0.488 nan 8.230 nan 0.000 0.421 206 K N 2.714 123.131 120.400 0.029 0.000 2.270 206 K HA 0.468 4.787 4.320 -0.001 0.000 0.255 206 K C -1.656 175.032 176.600 0.147 0.000 0.936 206 K CA -0.722 55.607 56.287 0.069 0.000 0.809 206 K CB 2.633 35.154 32.500 0.036 0.000 1.131 206 K HN 0.415 nan 8.250 nan 0.000 0.427 207 Y N 3.131 123.436 120.300 0.007 0.000 2.326 207 Y HA 0.120 4.670 4.550 -0.001 0.000 0.331 207 Y C 0.141 176.059 175.900 0.030 0.000 0.962 207 Y CA -0.482 57.623 58.100 0.010 0.000 1.167 207 Y CB 0.969 39.419 38.460 -0.017 0.000 1.148 207 Y HN 0.778 nan 8.280 nan 0.000 0.463 208 N N 4.236 122.751 118.700 -0.308 0.000 2.727 208 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 208 N C 0.762 176.264 175.510 -0.013 0.000 1.048 208 N CA 1.749 54.700 53.050 -0.166 0.000 0.714 208 N CB -1.146 37.219 38.487 -0.203 0.000 0.959 208 N HN 1.425 nan 8.380 nan 0.000 0.544 209 G N -0.919 107.894 108.800 0.022 0.000 2.234 209 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 209 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 209 G C 0.349 175.284 174.900 0.058 0.000 0.987 209 G CA 0.671 45.798 45.100 0.045 0.000 0.625 209 G HN 1.130 nan 8.290 nan 0.000 0.532 210 I N -0.599 120.010 120.570 0.064 0.000 2.392 210 I HA 0.711 4.880 4.170 -0.001 0.000 0.295 210 I C 0.644 176.803 176.117 0.070 0.000 0.985 210 I CA -1.478 59.861 61.300 0.065 0.000 1.221 210 I CB 1.107 39.146 38.000 0.065 0.000 1.366 210 I HN 0.029 nan 8.210 nan 0.000 0.467 211 I N 5.781 126.380 120.570 0.049 0.000 2.683 211 I HA -0.006 4.164 4.170 -0.001 0.000 0.286 211 I C 1.261 177.398 176.117 0.034 0.000 1.175 211 I CA 0.473 61.794 61.300 0.035 0.000 1.429 211 I CB 1.148 39.160 38.000 0.020 0.000 1.371 211 I HN 0.890 nan 8.210 nan 0.000 0.569 212 T N -0.414 114.156 114.554 0.027 0.000 2.958 212 T HA 0.240 4.590 4.350 -0.001 0.000 0.256 212 T C 0.073 174.762 174.700 -0.018 0.000 0.983 212 T CA -0.235 61.870 62.100 0.009 0.000 0.924 212 T CB 0.494 69.368 68.868 0.010 0.000 1.136 212 T HN 0.576 nan 8.240 nan 0.000 0.506 213 D N -0.735 119.651 120.400 -0.023 0.000 2.692 213 D HA 0.546 5.186 4.640 -0.001 0.000 0.290 213 D C -1.699 174.576 176.300 -0.042 0.000 1.281 213 D CA -0.137 53.843 54.000 -0.035 0.000 0.804 213 D CB 1.971 42.742 40.800 -0.048 0.000 1.331 213 D HN -0.007 nan 8.370 nan 0.000 0.432 214 T N 0.598 115.126 114.554 -0.042 0.000 2.903 214 T HA 0.705 5.055 4.350 -0.001 0.000 0.299 214 T C -0.884 173.786 174.700 -0.050 0.000 1.093 214 T CA -0.376 61.695 62.100 -0.049 0.000 1.002 214 T CB 0.947 69.799 68.868 -0.027 0.000 1.127 214 T HN 0.243 nan 8.240 nan 0.000 0.488 215 I N 2.528 123.058 120.570 -0.067 0.000 2.478 215 I HA 0.404 4.574 4.170 -0.001 0.000 0.287 215 I C -0.303 175.830 176.117 0.028 0.000 1.042 215 I CA -0.793 60.490 61.300 -0.028 0.000 1.067 215 I CB 2.005 39.918 38.000 -0.146 0.000 1.233 215 I HN 0.281 nan 8.210 nan 0.000 0.431 216 K N 3.353 123.808 120.400 0.091 0.000 2.174 216 K HA 0.341 4.660 4.320 -0.001 0.000 0.275 216 K C 0.172 176.865 176.600 0.155 0.000 1.015 216 K CA -0.282 56.060 56.287 0.092 0.000 0.933 216 K CB 1.395 33.946 32.500 0.085 0.000 1.025 216 K HN 0.530 nan 8.250 nan 0.000 0.463 217 S N 1.992 117.730 115.700 0.064 0.000 2.558 217 S HA -0.051 4.419 4.470 -0.001 0.000 0.293 217 S C 0.339 174.970 174.600 0.052 0.000 1.292 217 S CA 0.030 58.207 58.200 -0.038 0.000 1.063 217 S CB 0.194 63.344 63.200 -0.084 0.000 0.831 217 S HN 0.704 nan 8.310 nan 0.000 0.499 218 W N 4.954 126.270 121.300 0.027 0.000 2.998 218 W HA 0.538 5.197 4.660 -0.001 0.000 0.336 218 W C 1.102 177.619 176.519 -0.003 0.000 1.112 218 W CA -0.539 56.814 57.345 0.013 0.000 1.682 218 W CB 0.226 29.697 29.460 0.018 0.000 1.065 218 W HN 0.455 nan 8.180 nan 0.000 0.570 219 R N 1.213 121.464 120.500 -0.414 0.000 2.476 219 R HA 0.090 4.430 4.340 -0.001 0.000 0.276 219 R C 0.067 176.260 176.300 -0.178 0.000 0.941 219 R CA 0.035 55.977 56.100 -0.263 0.000 1.088 219 R CB -0.884 29.174 30.300 -0.403 0.000 1.216 219 R HN 0.141 nan 8.270 nan 0.000 0.533 220 N N 1.740 120.344 118.700 -0.159 0.000 2.727 220 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 220 N C -0.619 174.830 175.510 -0.101 0.000 1.048 220 N CA 0.955 53.950 53.050 -0.092 0.000 0.714 220 N CB -1.387 37.071 38.487 -0.048 0.000 0.959 220 N HN 0.245 nan 8.380 nan 0.000 0.544 221 N N 0.572 119.187 118.700 -0.142 0.000 2.751 221 N HA 0.256 4.996 4.740 -0.001 0.000 0.234 221 N C -0.327 175.122 175.510 -0.102 0.000 1.403 221 N CA -0.390 52.591 53.050 -0.115 0.000 0.747 221 N CB -0.162 38.249 38.487 -0.125 0.000 1.326 221 N HN 0.278 nan 8.380 nan 0.000 0.532 222 I N 0.702 121.246 120.570 -0.043 0.000 7.004 222 I HA -0.315 3.854 4.170 -0.001 0.000 0.126 222 I C -0.114 176.066 176.117 0.105 0.000 1.826 222 I CA 0.002 61.326 61.300 0.040 0.000 2.066 222 I CB -0.835 37.145 38.000 -0.033 0.000 3.565 222 I HN 0.370 nan 8.210 nan 0.000 0.178 223 L N 5.266 126.534 121.223 0.075 0.000 2.615 223 L HA 0.118 4.458 4.340 -0.001 0.000 0.284 223 L C 0.908 177.850 176.870 0.120 0.000 1.237 223 L CA 1.094 55.918 54.840 -0.026 0.000 0.905 223 L CB 0.168 42.180 42.059 -0.078 0.000 1.149 223 L HN 0.523 nan 8.230 nan 0.000 0.499 224 R N 2.375 122.917 120.500 0.069 0.000 2.781 224 R HA 0.768 5.107 4.340 -0.001 0.000 0.269 224 R C -0.883 175.472 176.300 0.093 0.000 1.025 224 R CA -0.773 55.404 56.100 0.128 0.000 0.914 224 R CB 1.453 31.885 30.300 0.220 0.000 1.236 224 R HN 0.552 nan 8.270 nan 0.000 0.465 225 T N -1.462 113.144 114.554 0.086 0.000 2.626 225 T HA 0.166 4.516 4.350 -0.001 0.000 0.279 225 T C 0.626 175.380 174.700 0.091 0.000 0.983 225 T CA -0.428 61.718 62.100 0.076 0.000 1.059 225 T CB 1.553 70.425 68.868 0.006 0.000 1.396 225 T HN 0.669 nan 8.240 nan 0.000 0.519 226 Q N 0.288 120.123 119.800 0.058 0.000 2.029 226 Q HA -0.142 4.198 4.340 -0.001 0.000 0.209 226 Q C -0.163 175.877 176.000 0.067 0.000 0.999 226 Q CA 1.933 57.768 55.803 0.053 0.000 0.857 226 Q CB -0.089 28.648 28.738 -0.001 0.000 0.926 226 Q HN 0.664 nan 8.270 nan 0.000 0.415 227 E N -0.535 119.650 120.200 -0.025 0.000 3.057 227 E HA -0.135 4.214 4.350 -0.001 0.000 0.296 227 E C -0.620 175.903 176.600 -0.129 0.000 0.943 227 E CA 1.034 57.462 56.400 0.047 0.000 0.965 227 E CB -2.098 27.803 29.700 0.335 0.000 1.485 227 E HN 0.471 nan 8.360 nan 0.000 0.417 228 S N -1.727 113.589 115.700 -0.640 0.000 2.643 228 S HA 0.345 4.814 4.470 -0.001 0.000 0.266 228 S C -0.610 173.601 174.600 -0.649 0.000 1.130 228 S CA -0.738 57.105 58.200 -0.595 0.000 0.817 228 S CB 2.148 65.541 63.200 0.321 0.000 1.107 228 S HN 0.183 nan 8.310 nan 0.000 0.471 229 E N 0.533 120.630 120.200 -0.172 0.000 2.465 229 E HA 0.274 4.624 4.350 -0.001 0.000 0.260 229 E C 0.540 177.186 176.600 0.077 0.000 0.980 229 E CA -0.397 56.030 56.400 0.045 0.000 0.927 229 E CB 0.064 29.973 29.700 0.347 0.000 0.934 229 E HN 0.753 nan 8.360 nan 0.000 0.459 230 c N 2.647 121.292 118.600 0.075 0.000 2.560 230 c HA 0.807 5.376 4.570 -0.001 0.000 0.334 230 c C 0.463 174.679 174.090 0.209 0.000 1.404 230 c CA -0.650 55.763 56.329 0.141 0.000 2.410 230 c CB 0.015 42.598 42.510 0.122 0.000 2.268 230 c HN 0.743 nan 8.230 nan 0.000 0.673 231 A N -0.459 122.516 122.820 0.259 0.000 2.343 231 A HA 0.715 5.035 4.320 -0.001 0.000 0.316 231 A C -0.630 177.161 177.584 0.345 0.000 1.104 231 A CA -0.328 51.873 52.037 0.274 0.000 0.768 231 A CB 0.521 19.654 19.000 0.221 0.000 1.213 231 A HN 1.070 nan 8.150 nan 0.000 0.456 232 c N 1.115 119.879 118.600 0.273 0.000 2.561 232 c HA 0.883 5.452 4.570 -0.001 0.000 0.319 232 c C -0.202 174.037 174.090 0.249 0.000 1.198 232 c CA -0.514 55.975 56.329 0.267 0.000 1.665 232 c CB 1.182 43.791 42.510 0.164 0.000 2.258 232 c HN 0.704 nan 8.230 nan 0.000 0.493 233 V N 2.299 122.382 119.914 0.281 0.000 2.891 233 V HA 0.451 4.571 4.120 -0.001 0.000 0.304 233 V C 0.033 176.234 176.094 0.179 0.000 1.171 233 V CA -0.467 61.962 62.300 0.215 0.000 0.943 233 V CB 1.866 33.818 31.823 0.215 0.000 1.037 233 V HN 0.969 nan 8.190 nan 0.000 0.427 234 N N 2.953 121.721 118.700 0.113 0.000 2.696 234 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 234 N C 0.885 176.435 175.510 0.068 0.000 1.090 234 N CA 2.044 55.143 53.050 0.082 0.000 0.716 234 N CB -0.942 37.596 38.487 0.085 0.000 1.020 234 N HN 2.171 nan 8.380 nan 0.000 0.548 235 G N -2.506 106.332 108.800 0.063 0.000 2.137 235 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.237 235 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.237 235 G C -0.196 174.700 174.900 -0.006 0.000 1.002 235 G CA 0.370 45.486 45.100 0.028 0.000 0.702 235 G HN 0.773 nan 8.290 nan 0.000 0.515 236 S N -0.970 114.740 115.700 0.016 0.000 2.532 236 S HA 0.670 5.140 4.470 -0.001 0.000 0.299 236 S C -0.012 174.487 174.600 -0.169 0.000 1.105 236 S CA -0.383 57.738 58.200 -0.132 0.000 1.018 236 S CB 2.073 65.212 63.200 -0.101 0.000 1.021 236 S HN 0.614 nan 8.310 nan 0.000 0.483 237 c N 3.201 121.600 118.600 -0.334 0.000 2.411 237 c HA 0.774 5.343 4.570 -0.001 0.000 0.330 237 c C -0.758 173.079 174.090 -0.422 0.000 1.224 237 c CA -0.840 55.392 56.329 -0.161 0.000 1.770 237 c CB -0.315 42.186 42.510 -0.015 0.000 2.297 237 c HN 0.793 nan 8.230 nan 0.000 0.507 238 F N 0.764 120.811 119.950 0.161 0.000 2.546 238 F HA 0.741 5.268 4.527 -0.001 0.000 0.320 238 F C 0.493 176.415 175.800 0.204 0.000 1.076 238 F CA -0.458 57.666 58.000 0.207 0.000 0.928 238 F CB 1.897 41.124 39.000 0.378 0.000 1.189 238 F HN 0.503 nan 8.300 nan 0.000 0.465 239 T N 1.104 115.878 114.554 0.367 0.000 2.864 239 T HA 0.754 5.104 4.350 -0.001 0.000 0.299 239 T C -1.756 173.127 174.700 0.305 0.000 1.166 239 T CA -0.511 61.755 62.100 0.278 0.000 1.007 239 T CB 1.513 70.469 68.868 0.148 0.000 1.219 239 T HN 0.356 nan 8.240 nan 0.000 0.506 240 V N 3.734 123.797 119.914 0.249 0.000 2.628 240 V HA 0.703 4.823 4.120 -0.001 0.000 0.306 240 V C -0.291 175.959 176.094 0.261 0.000 1.045 240 V CA -0.736 61.702 62.300 0.230 0.000 0.905 240 V CB 1.755 33.665 31.823 0.145 0.000 0.997 240 V HN 0.853 nan 8.190 nan 0.000 0.436 241 M N 2.230 122.049 119.600 0.365 0.000 2.501 241 M HA 0.542 5.022 4.480 -0.001 0.000 0.293 241 M C -0.861 175.693 176.300 0.423 0.000 1.192 241 M CA -0.306 55.221 55.300 0.379 0.000 0.886 241 M CB 2.882 35.788 32.600 0.510 0.000 1.710 241 M HN 0.630 nan 8.290 nan 0.000 0.457 242 T N 0.560 115.273 114.554 0.265 0.000 2.908 242 T HA 0.577 4.927 4.350 -0.001 0.000 0.290 242 T C -1.584 173.057 174.700 -0.098 0.000 1.034 242 T CA -0.508 61.704 62.100 0.186 0.000 1.010 242 T CB 1.781 70.772 68.868 0.204 0.000 1.068 242 T HN 0.578 nan 8.240 nan 0.000 0.481 243 D N -0.017 120.206 120.400 -0.296 0.000 2.966 243 D HA 0.595 5.235 4.640 -0.001 0.000 0.222 243 D C -0.083 175.986 176.300 -0.385 0.000 1.292 243 D CA 0.464 54.144 54.000 -0.533 0.000 0.907 243 D CB 1.390 41.388 40.800 -1.337 0.000 1.621 243 D HN 0.965 nan 8.370 nan 0.000 0.557 244 G N 2.880 111.526 108.800 -0.256 0.000 2.331 244 G HA2 0.072 4.031 3.960 -0.001 0.000 0.402 244 G HA3 0.072 4.031 3.960 -0.001 0.000 0.402 244 G C -2.935 171.895 174.900 -0.116 0.000 1.275 244 G CA -0.737 44.250 45.100 -0.189 0.000 1.003 244 G HN 0.407 nan 8.290 nan 0.000 0.500 245 P HA 0.235 nan 4.420 nan 0.000 0.269 245 P C 0.795 178.104 177.300 0.016 0.000 1.215 245 P CA 0.656 63.709 63.100 -0.078 0.000 0.780 245 P CB 1.184 32.796 31.700 -0.145 0.000 0.898 246 S N -0.091 115.629 115.700 0.034 0.000 2.575 246 S HA 0.071 4.541 4.470 -0.001 0.000 0.215 246 S C 0.811 175.414 174.600 0.005 0.000 0.966 246 S CA -0.253 58.032 58.200 0.141 0.000 0.911 246 S CB -0.516 62.763 63.200 0.131 0.000 0.780 246 S HN 0.380 nan 8.310 nan 0.000 0.514 247 N N 2.059 120.661 118.700 -0.164 0.000 2.104 247 N HA 0.312 5.051 4.740 -0.001 0.000 0.225 247 N C 1.105 175.941 175.510 -1.123 0.000 1.309 247 N CA -0.010 52.799 53.050 -0.401 0.000 0.944 247 N CB -1.135 37.210 38.487 -0.236 0.000 1.225 247 N HN 0.328 nan 8.380 nan 0.000 0.350 248 G N 1.059 109.096 108.800 -1.272 0.000 3.047 248 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.374 248 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.374 248 G C 0.132 174.072 174.900 -1.600 0.000 1.277 248 G CA 0.042 43.949 45.100 -1.989 0.000 1.153 248 G HN 0.290 nan 8.290 nan 0.000 0.711 249 Q N -0.915 118.083 119.800 -1.336 0.000 2.873 249 Q HA 0.182 4.522 4.340 -0.001 0.000 0.385 249 Q C 0.537 176.405 176.000 -0.221 0.000 1.117 249 Q CA 1.259 56.859 55.803 -0.338 0.000 1.167 249 Q CB 0.083 28.792 28.738 -0.050 0.000 1.105 249 Q HN 0.871 nan 8.270 nan 0.000 0.444 250 A N 2.328 125.077 122.820 -0.119 0.000 2.486 250 A HA 0.665 4.984 4.320 -0.001 0.000 0.289 250 A C -0.675 176.439 177.584 -0.785 0.000 1.176 250 A CA -0.334 51.505 52.037 -0.330 0.000 0.757 250 A CB 1.916 20.787 19.000 -0.215 0.000 1.337 250 A HN 0.574 nan 8.150 nan 0.000 0.423 251 S N -0.914 114.419 115.700 -0.612 0.000 2.578 251 S HA 0.758 5.228 4.470 -0.001 0.000 0.283 251 S C -1.509 172.785 174.600 -0.510 0.000 1.195 251 S CA -0.244 57.664 58.200 -0.486 0.000 1.050 251 S CB 0.189 63.484 63.200 0.157 0.000 1.012 251 S HN 0.494 nan 8.310 nan 0.000 0.511 252 Y N 1.777 122.203 120.300 0.210 0.000 2.421 252 Y HA 0.570 5.120 4.550 -0.001 0.000 0.339 252 Y C 0.052 175.928 175.900 -0.039 0.000 0.996 252 Y CA -0.998 57.178 58.100 0.127 0.000 1.046 252 Y CB 1.660 40.109 38.460 -0.018 0.000 1.226 252 Y HN 0.465 nan 8.280 nan 0.000 0.445 253 K N 3.026 123.488 120.400 0.103 0.000 2.385 253 K HA 0.703 5.023 4.320 -0.001 0.000 0.248 253 K C -1.423 174.967 176.600 -0.350 0.000 0.955 253 K CA -0.879 55.217 56.287 -0.318 0.000 0.816 253 K CB 2.901 34.965 32.500 -0.726 0.000 1.250 253 K HN 0.592 nan 8.250 nan 0.000 0.434 254 I N 2.526 122.726 120.570 -0.616 0.000 2.378 254 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 254 I C -1.016 174.759 176.117 -0.569 0.000 0.992 254 I CA -0.658 60.331 61.300 -0.518 0.000 1.154 254 I CB 0.790 38.324 38.000 -0.777 0.000 1.315 254 I HN 0.350 nan 8.210 nan 0.000 0.448 255 F N 5.187 125.055 119.950 -0.135 0.000 2.492 255 F HA 0.515 5.041 4.527 -0.001 0.000 0.327 255 F C 0.171 175.921 175.800 -0.083 0.000 1.079 255 F CA -0.743 57.195 58.000 -0.104 0.000 0.967 255 F CB 1.585 40.539 39.000 -0.078 0.000 1.169 255 F HN 0.245 nan 8.300 nan 0.000 0.472 256 K N 5.111 125.521 120.400 0.017 0.000 2.502 256 K HA 0.630 4.950 4.320 -0.001 0.000 0.254 256 K C -1.271 175.194 176.600 -0.225 0.000 0.947 256 K CA -0.636 55.489 56.287 -0.271 0.000 0.834 256 K CB 1.012 33.426 32.500 -0.144 0.000 1.112 256 K HN 0.780 nan 8.250 nan 0.000 0.427 257 M N 1.316 120.727 119.600 -0.316 0.000 2.658 257 M HA 0.550 5.029 4.480 -0.001 0.000 0.295 257 M C -1.377 174.778 176.300 -0.240 0.000 1.248 257 M CA -0.782 54.395 55.300 -0.206 0.000 0.843 257 M CB 2.189 34.709 32.600 -0.132 0.000 1.749 257 M HN 0.474 nan 8.290 nan 0.000 0.464 258 E N 0.580 120.653 120.200 -0.212 0.000 2.278 258 E HA 0.355 4.704 4.350 -0.001 0.000 0.272 258 E C -1.285 175.105 176.600 -0.350 0.000 0.890 258 E CA -0.719 55.540 56.400 -0.235 0.000 0.770 258 E CB 2.247 31.840 29.700 -0.177 0.000 1.212 258 E HN 0.749 nan 8.360 nan 0.000 0.415 259 K N 1.200 121.237 120.400 -0.605 0.000 3.035 259 K HA -0.278 4.041 4.320 -0.001 0.000 0.262 259 K C 0.652 176.729 176.600 -0.872 0.000 1.024 259 K CA 0.650 56.185 56.287 -1.253 0.000 0.748 259 K CB -1.415 30.651 32.500 -0.723 0.000 1.247 259 K HN 1.101 nan 8.250 nan 0.000 0.482 260 G N 0.480 108.994 108.800 -0.477 0.000 2.166 260 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.260 260 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.260 260 G C -0.043 174.784 174.900 -0.120 0.000 0.986 260 G CA 1.047 46.068 45.100 -0.131 0.000 0.683 260 G HN 0.431 nan 8.290 nan 0.000 0.527 261 K N 0.510 120.814 120.400 -0.160 0.000 2.213 261 K HA 0.575 4.894 4.320 -0.001 0.000 0.270 261 K C 0.696 177.241 176.600 -0.093 0.000 1.002 261 K CA -0.855 55.367 56.287 -0.108 0.000 0.868 261 K CB 1.310 33.747 32.500 -0.106 0.000 1.093 261 K HN 0.015 nan 8.250 nan 0.000 0.454 262 V N 5.297 125.179 119.914 -0.052 0.000 2.617 262 V HA -0.067 4.053 4.120 -0.001 0.000 0.304 262 V C 1.118 177.195 176.094 -0.028 0.000 1.040 262 V CA 0.285 62.581 62.300 -0.005 0.000 1.149 262 V CB 0.808 32.679 31.823 0.080 0.000 0.914 262 V HN 0.778 nan 8.190 nan 0.000 0.487 263 V N 1.343 121.230 119.914 -0.045 0.000 3.556 263 V HA 0.521 4.640 4.120 -0.001 0.000 0.287 263 V C 0.241 176.308 176.094 -0.045 0.000 1.422 263 V CA 0.324 62.593 62.300 -0.052 0.000 1.038 263 V CB -0.193 31.588 31.823 -0.070 0.000 0.850 263 V HN 0.860 nan 8.190 nan 0.000 0.437 264 K N 0.760 121.133 120.400 -0.045 0.000 2.688 264 K HA 0.522 4.841 4.320 -0.001 0.000 0.270 264 K C -1.249 175.273 176.600 -0.130 0.000 1.013 264 K CA 0.500 56.744 56.287 -0.072 0.000 0.924 264 K CB 1.816 34.285 32.500 -0.052 0.000 1.378 264 K HN 0.493 nan 8.250 nan 0.000 0.402 265 S N 0.840 116.398 115.700 -0.236 0.000 2.595 265 S HA 0.834 5.304 4.470 -0.001 0.000 0.281 265 S C -1.327 173.009 174.600 -0.439 0.000 1.117 265 S CA -0.749 57.152 58.200 -0.498 0.000 0.873 265 S CB 2.181 64.891 63.200 -0.818 0.000 1.108 265 S HN 0.289 nan 8.310 nan 0.000 0.477 266 V N 1.181 120.775 119.914 -0.535 0.000 2.711 266 V HA 0.453 4.572 4.120 -0.001 0.000 0.304 266 V C -0.586 175.231 176.094 -0.462 0.000 1.097 266 V CA -0.595 61.470 62.300 -0.391 0.000 0.906 266 V CB 1.723 33.389 31.823 -0.262 0.000 1.015 266 V HN 1.048 nan 8.190 nan 0.000 0.427 267 E N 4.374 124.349 120.200 -0.374 0.000 2.289 267 E HA 0.439 4.789 4.350 -0.001 0.000 0.278 267 E C -0.909 175.529 176.600 -0.269 0.000 1.032 267 E CA -0.519 55.679 56.400 -0.336 0.000 0.854 267 E CB 0.929 30.464 29.700 -0.275 0.000 1.046 267 E HN 0.583 nan 8.360 nan 0.000 0.409 268 L N 4.012 125.049 121.223 -0.309 0.000 2.360 268 L HA 0.121 4.460 4.340 -0.001 0.000 0.276 268 L C 0.301 177.142 176.870 -0.048 0.000 1.121 268 L CA -0.292 54.310 54.840 -0.396 0.000 0.845 268 L CB 0.565 42.323 42.059 -0.502 0.000 1.143 268 L HN 0.600 nan 8.230 nan 0.000 0.452 269 D N 3.559 124.014 120.400 0.091 0.000 2.619 269 D HA 0.256 4.896 4.640 -0.001 0.000 0.224 269 D C 0.046 176.416 176.300 0.116 0.000 1.133 269 D CA -0.066 54.011 54.000 0.128 0.000 1.017 269 D CB 0.519 41.405 40.800 0.143 0.000 1.077 269 D HN 0.522 nan 8.370 nan 0.000 0.503 270 A N 4.053 126.958 122.820 0.142 0.000 3.158 270 A HA 0.377 4.696 4.320 -0.001 0.000 0.319 270 A C -2.376 175.412 177.584 0.339 0.000 1.204 270 A CA -1.237 50.848 52.037 0.080 0.000 0.992 270 A CB 0.198 19.216 19.000 0.031 0.000 1.110 270 A HN 0.300 nan 8.150 nan 0.000 0.519 271 P HA 0.071 nan 4.420 nan 0.000 0.271 271 P C 0.263 177.844 177.300 0.469 0.000 1.216 271 P CA 0.460 63.776 63.100 0.361 0.000 0.771 271 P CB 0.858 32.704 31.700 0.242 0.000 0.864 272 N N 0.441 119.445 118.700 0.507 0.000 2.965 272 N HA -0.213 4.527 4.740 -0.001 0.000 0.232 272 N C -0.759 175.007 175.510 0.426 0.000 0.913 272 N CA 1.330 54.620 53.050 0.401 0.000 0.981 272 N CB -1.757 36.819 38.487 0.148 0.000 1.077 272 N HN 0.343 nan 8.380 nan 0.000 0.589 273 Y N 0.026 120.559 120.300 0.387 0.000 2.518 273 Y HA 0.648 5.197 4.550 -0.001 0.000 0.332 273 Y C 0.909 177.044 175.900 0.392 0.000 1.276 273 Y CA -0.022 58.274 58.100 0.326 0.000 1.418 273 Y CB 0.756 39.294 38.460 0.131 0.000 1.527 273 Y HN 0.139 nan 8.280 nan 0.000 0.549 274 H N 0.210 119.269 119.070 -0.019 0.000 3.174 274 H HA 0.206 4.761 4.556 -0.001 0.000 0.307 274 H C -2.255 172.817 175.328 -0.426 0.000 1.116 274 H CA -0.569 55.465 56.048 -0.022 0.000 1.489 274 H CB 0.336 30.288 29.762 0.318 0.000 2.104 274 H HN 0.648 nan 8.280 nan 0.000 0.414 275 Y N 2.687 122.590 120.300 -0.661 0.000 2.409 275 Y HA 0.477 5.026 4.550 -0.001 0.000 0.343 275 Y C 0.155 175.962 175.900 -0.155 0.000 0.973 275 Y CA -0.493 57.394 58.100 -0.354 0.000 1.064 275 Y CB 2.129 40.328 38.460 -0.434 0.000 1.207 275 Y HN 0.511 nan 8.280 nan 0.000 0.452 276 E N 0.503 120.773 120.200 0.118 0.000 2.430 276 E HA 0.266 4.615 4.350 -0.001 0.000 0.279 276 E C -1.253 175.420 176.600 0.121 0.000 1.003 276 E CA -1.186 55.293 56.400 0.132 0.000 0.801 276 E CB 1.908 31.692 29.700 0.139 0.000 1.313 276 E HN 0.642 nan 8.360 nan 0.000 0.459 277 E N -0.082 120.196 120.200 0.130 0.000 2.149 277 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 277 E C -0.841 175.828 176.600 0.115 0.000 1.384 277 E CA 0.043 56.516 56.400 0.122 0.000 0.698 277 E CB -1.690 28.055 29.700 0.074 0.000 1.086 277 E HN 0.302 nan 8.360 nan 0.000 0.338 278 c N 1.845 120.524 118.600 0.133 0.000 2.651 278 c HA 0.120 4.689 4.570 -0.001 0.000 0.410 278 c C 1.117 175.288 174.090 0.135 0.000 1.372 278 c CA -0.216 56.197 56.329 0.141 0.000 1.707 278 c CB -0.165 42.434 42.510 0.149 0.000 2.501 278 c HN 0.363 nan 8.230 nan 0.000 0.598 279 S N 2.933 118.719 115.700 0.143 0.000 2.422 279 S HA 0.453 4.923 4.470 -0.001 0.000 0.298 279 S C -0.203 174.488 174.600 0.152 0.000 1.118 279 S CA -0.513 57.780 58.200 0.156 0.000 1.083 279 S CB 0.346 63.643 63.200 0.161 0.000 0.971 279 S HN 0.844 nan 8.310 nan 0.000 0.478 280 c N 3.105 121.794 118.600 0.149 0.000 2.667 280 c HA 0.896 5.465 4.570 -0.001 0.000 0.323 280 c C -0.739 173.445 174.090 0.158 0.000 1.214 280 c CA -1.080 55.283 56.329 0.057 0.000 1.721 280 c CB 0.437 42.979 42.510 0.054 0.000 2.275 280 c HN 0.964 nan 8.230 nan 0.000 0.491 281 Y N -0.208 120.127 120.300 0.058 0.000 2.552 281 Y HA 0.724 5.273 4.550 -0.001 0.000 0.337 281 Y C -3.176 172.742 175.900 0.030 0.000 1.094 281 Y CA -2.478 55.682 58.100 0.101 0.000 1.028 281 Y CB 0.681 39.256 38.460 0.190 0.000 1.321 281 Y HN 0.460 nan 8.280 nan 0.000 0.456 282 P HA 0.239 nan 4.420 nan 0.000 0.276 282 P C -1.108 176.321 177.300 0.214 0.000 1.252 282 P CA -0.239 62.929 63.100 0.114 0.000 0.802 282 P CB 1.296 33.069 31.700 0.122 0.000 1.035 283 N N 0.316 119.057 118.700 0.068 0.000 3.193 283 N HA 0.255 4.994 4.740 -0.001 0.000 0.234 283 N C -0.935 174.565 175.510 -0.017 0.000 1.267 283 N CA 0.354 53.439 53.050 0.059 0.000 0.875 283 N CB 0.148 38.708 38.487 0.122 0.000 1.592 283 N HN 0.585 nan 8.380 nan 0.000 0.648 284 A N 2.068 124.884 122.820 -0.008 0.000 2.734 284 A HA 0.113 4.433 4.320 -0.001 0.000 0.296 284 A C 1.448 179.017 177.584 -0.024 0.000 1.474 284 A CA 1.831 53.857 52.037 -0.017 0.000 0.735 284 A CB -2.085 16.896 19.000 -0.030 0.000 1.062 284 A HN 2.153 nan 8.150 nan 0.000 0.463 285 G N -1.798 106.994 108.800 -0.013 0.000 2.168 285 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.263 285 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.263 285 G C -0.166 174.693 174.900 -0.069 0.000 0.977 285 G CA 1.067 46.157 45.100 -0.016 0.000 0.659 285 G HN 1.463 nan 8.290 nan 0.000 0.533 286 E N -0.910 119.218 120.200 -0.121 0.000 2.343 286 E HA 0.641 4.991 4.350 -0.001 0.000 0.270 286 E C -0.882 175.509 176.600 -0.349 0.000 0.895 286 E CA -1.088 55.175 56.400 -0.229 0.000 0.767 286 E CB 1.890 31.478 29.700 -0.186 0.000 1.248 286 E HN 0.089 nan 8.360 nan 0.000 0.440 287 I N 1.004 121.201 120.570 -0.622 0.000 2.437 287 I HA 0.253 4.422 4.170 -0.001 0.000 0.298 287 I C 0.090 175.707 176.117 -0.833 0.000 0.984 287 I CA -0.090 60.749 61.300 -0.768 0.000 1.214 287 I CB 1.796 39.117 38.000 -1.132 0.000 1.365 287 I HN 0.317 nan 8.210 nan 0.000 0.469 288 T N 4.215 118.287 114.554 -0.803 0.000 2.848 288 T HA 0.506 4.856 4.350 -0.001 0.000 0.285 288 T C -1.090 173.294 174.700 -0.526 0.000 0.995 288 T CA -0.371 61.337 62.100 -0.655 0.000 0.970 288 T CB 0.896 69.281 68.868 -0.805 0.000 0.976 288 T HN 0.526 nan 8.240 nan 0.000 0.441 289 c N 3.010 121.529 118.600 -0.136 0.000 2.408 289 c HA 0.742 5.312 4.570 -0.001 0.000 0.321 289 c C -0.002 174.210 174.090 0.204 0.000 1.245 289 c CA -0.840 55.504 56.329 0.025 0.000 1.523 289 c CB 0.846 43.415 42.510 0.098 0.000 2.178 289 c HN 0.690 nan 8.230 nan 0.000 0.488 290 V N 2.916 122.949 119.914 0.199 0.000 2.384 290 V HA 0.457 4.577 4.120 -0.001 0.000 0.287 290 V C 0.238 176.430 176.094 0.163 0.000 1.020 290 V CA -0.112 62.328 62.300 0.233 0.000 0.850 290 V CB 0.821 32.777 31.823 0.223 0.000 0.987 290 V HN 1.155 nan 8.190 nan 0.000 0.436 291 c N 3.804 122.493 118.600 0.147 0.000 2.880 291 c HA 0.727 5.296 4.570 -0.001 0.000 0.387 291 c C 0.309 174.404 174.090 0.008 0.000 2.619 291 c CA -0.907 55.485 56.329 0.105 0.000 1.790 291 c CB 1.163 43.798 42.510 0.209 0.000 2.560 291 c HN 0.879 nan 8.230 nan 0.000 0.452 292 R N 1.090 121.591 120.500 0.001 0.000 2.513 292 R HA 0.330 4.670 4.340 -0.001 0.000 0.301 292 R C -1.812 174.508 176.300 0.033 0.000 0.968 292 R CA -0.104 55.984 56.100 -0.020 0.000 0.872 292 R CB 1.017 31.295 30.300 -0.036 0.000 1.177 292 R HN 0.815 nan 8.270 nan 0.000 0.444 293 D N 3.317 123.733 120.400 0.028 0.000 2.428 293 D HA 0.054 4.694 4.640 -0.001 0.000 0.221 293 D C -0.015 176.376 176.300 0.152 0.000 1.123 293 D CA -0.094 54.002 54.000 0.159 0.000 0.869 293 D CB 1.039 41.922 40.800 0.138 0.000 1.032 293 D HN 0.595 nan 8.370 nan 0.000 0.506 294 N N 3.332 122.177 118.700 0.241 0.000 2.422 294 N HA -0.024 4.716 4.740 -0.001 0.000 0.181 294 N C 1.007 176.515 175.510 -0.002 0.000 1.080 294 N CA 0.112 53.227 53.050 0.109 0.000 0.893 294 N CB 0.093 38.711 38.487 0.218 0.000 0.973 294 N HN 0.478 nan 8.380 nan 0.000 0.456 295 W N 1.365 122.317 121.300 -0.581 0.000 2.487 295 W HA -0.012 4.648 4.660 -0.001 0.000 0.320 295 W C 0.312 176.669 176.519 -0.271 0.000 1.149 295 W CA 1.926 58.901 57.345 -0.615 0.000 1.342 295 W CB -0.828 28.005 29.460 -1.046 0.000 1.200 295 W HN 0.347 nan 8.180 nan 0.000 0.464 296 H N -1.793 117.161 119.070 -0.193 0.000 3.074 296 H HA 0.556 5.112 4.556 -0.001 0.000 0.227 296 H C -0.374 174.789 175.328 -0.274 0.000 1.365 296 H CA -0.955 54.893 56.048 -0.332 0.000 1.078 296 H CB -0.312 29.052 29.762 -0.663 0.000 2.347 296 H HN 0.098 nan 8.280 nan 0.000 0.567 297 G N -0.439 108.410 108.800 0.082 0.000 2.683 297 G HA2 0.434 4.394 3.960 -0.001 0.000 0.299 297 G HA3 0.434 4.394 3.960 -0.001 0.000 0.299 297 G C 0.005 174.906 174.900 0.002 0.000 1.432 297 G CA -0.632 44.497 45.100 0.047 0.000 0.978 297 G HN 0.193 nan 8.290 nan 0.000 0.513 298 S N 1.275 116.917 115.700 -0.097 0.000 2.478 298 S HA 0.017 4.487 4.470 -0.001 0.000 0.222 298 S C 1.213 175.804 174.600 -0.014 0.000 1.008 298 S CA -0.129 57.999 58.200 -0.119 0.000 0.928 298 S CB -0.069 62.935 63.200 -0.326 0.000 0.781 298 S HN 0.819 nan 8.310 nan 0.000 0.518 299 N N 1.930 120.667 118.700 0.061 0.000 2.476 299 N HA 0.224 4.964 4.740 -0.001 0.000 0.275 299 N C -0.617 174.961 175.510 0.114 0.000 1.190 299 N CA -0.472 52.675 53.050 0.161 0.000 0.977 299 N CB 0.747 39.363 38.487 0.215 0.000 1.200 299 N HN 0.049 nan 8.380 nan 0.000 0.515 300 R N 0.044 120.563 120.500 0.031 0.000 2.404 300 R HA 0.402 4.741 4.340 -0.001 0.000 0.291 300 R C -2.038 174.092 176.300 -0.283 0.000 1.025 300 R CA -1.487 54.561 56.100 -0.086 0.000 0.991 300 R CB 1.044 31.316 30.300 -0.047 0.000 1.053 300 R HN 0.529 nan 8.270 nan 0.000 0.479 301 P HA 0.121 nan 4.420 nan 0.000 0.276 301 P C -0.917 176.241 177.300 -0.237 0.000 1.244 301 P CA -0.235 62.186 63.100 -1.131 0.000 0.801 301 P CB 0.741 31.484 31.700 -1.595 0.000 1.006 302 W N 0.152 121.422 121.300 -0.050 0.000 3.033 302 W HA 0.645 5.305 4.660 -0.001 0.000 0.336 302 W C -2.371 174.349 176.519 0.335 0.000 1.173 302 W CA -1.254 56.214 57.345 0.204 0.000 1.185 302 W CB 0.892 30.447 29.460 0.159 0.000 1.425 302 W HN -0.025 nan 8.180 nan 0.000 0.536 303 V N 2.417 122.681 119.914 0.583 0.000 2.760 303 V HA 0.471 4.590 4.120 -0.001 0.000 0.309 303 V C -0.185 176.162 176.094 0.423 0.000 1.077 303 V CA -0.696 61.853 62.300 0.414 0.000 0.910 303 V CB 1.708 33.553 31.823 0.038 0.000 1.008 303 V HN 0.629 nan 8.190 nan 0.000 0.424 304 S N 4.016 120.009 115.700 0.488 0.000 2.513 304 S HA 0.972 5.442 4.470 -0.001 0.000 0.299 304 S C -0.995 173.711 174.600 0.176 0.000 1.087 304 S CA -0.609 57.664 58.200 0.122 0.000 1.012 304 S CB 1.971 65.249 63.200 0.130 0.000 1.044 304 S HN 1.008 nan 8.310 nan 0.000 0.485 305 F N -0.450 119.504 119.950 0.007 0.000 2.686 305 F HA 0.691 5.217 4.527 -0.001 0.000 0.311 305 F C -0.554 175.174 175.800 -0.120 0.000 1.128 305 F CA -1.256 56.740 58.000 -0.007 0.000 0.946 305 F CB 0.313 39.325 39.000 0.019 0.000 1.336 305 F HN 0.604 nan 8.300 nan 0.000 0.457 309 N N 0.719 119.511 118.700 0.154 0.000 2.282 309 N HA 0.158 4.898 4.740 -0.001 0.000 0.240 309 N C -0.120 175.445 175.510 0.092 0.000 1.182 309 N CA 0.113 53.232 53.050 0.115 0.000 0.874 309 N CB 1.136 39.664 38.487 0.068 0.000 1.126 309 N HN 0.048 nan 8.380 nan 0.000 0.516 310 L N 0.617 121.907 121.223 0.112 0.000 4.367 310 L HA -0.267 4.073 4.340 -0.001 0.000 0.424 310 L C -0.101 176.837 176.870 0.112 0.000 1.152 310 L CA 1.090 55.941 54.840 0.019 0.000 0.974 310 L CB -1.956 40.053 42.059 -0.083 0.000 2.012 310 L HN 0.262 nan 8.230 nan 0.000 0.922 311 E N -0.244 120.034 120.200 0.130 0.000 2.316 311 E HA 0.461 4.810 4.350 -0.001 0.000 0.275 311 E C -0.110 176.597 176.600 0.178 0.000 1.029 311 E CA -0.059 56.396 56.400 0.093 0.000 0.871 311 E CB 0.626 30.342 29.700 0.028 0.000 1.022 311 E HN 0.406 nan 8.360 nan 0.000 0.418 312 Y N -0.437 119.901 120.300 0.064 0.000 2.705 312 Y HA 0.571 5.121 4.550 -0.001 0.000 0.332 312 Y C -0.845 175.122 175.900 0.111 0.000 1.157 312 Y CA -1.190 56.987 58.100 0.128 0.000 1.091 312 Y CB 1.441 39.974 38.460 0.121 0.000 1.301 312 Y HN 0.328 nan 8.280 nan 0.000 0.488 313 Q N 1.405 121.426 119.800 0.368 0.000 2.462 313 Q HA 0.724 5.064 4.340 -0.001 0.000 0.285 313 Q C -1.502 174.671 176.000 0.290 0.000 1.035 313 Q CA -1.082 54.881 55.803 0.266 0.000 0.799 313 Q CB 3.674 32.633 28.738 0.369 0.000 1.452 313 Q HN 0.822 nan 8.270 nan 0.000 0.404 314 I N -2.872 117.651 120.570 -0.079 0.000 2.994 314 I HA 0.998 5.168 4.170 -0.001 0.000 0.306 314 I C -0.420 175.150 176.117 -0.912 0.000 1.195 314 I CA -0.803 60.171 61.300 -0.544 0.000 1.001 314 I CB 2.490 40.279 38.000 -0.352 0.000 1.244 314 I HN 0.708 nan 8.210 nan 0.000 0.437 315 G N 1.842 109.815 108.800 -1.379 0.000 2.427 315 G HA2 0.561 4.521 3.960 -0.001 0.000 0.306 315 G HA3 0.561 4.521 3.960 -0.001 0.000 0.306 315 G C -2.546 171.861 174.900 -0.822 0.000 1.280 315 G CA -0.559 44.063 45.100 -0.797 0.000 0.837 315 G HN 0.593 nan 8.290 nan 0.000 0.482 316 Y N -0.891 119.130 120.300 -0.465 0.000 2.576 316 Y HA 0.614 5.164 4.550 -0.000 0.000 0.346 316 Y C 0.454 176.327 175.900 -0.045 0.000 1.018 316 Y CA -0.791 57.158 58.100 -0.252 0.000 1.050 316 Y CB 2.109 40.401 38.460 -0.279 0.000 1.280 316 Y HN 0.425 nan 8.280 nan 0.000 0.474 317 I N 2.672 123.273 120.570 0.052 0.000 2.421 317 I HA -0.047 4.123 4.170 -0.001 0.000 0.291 317 I C 0.408 176.480 176.117 -0.074 0.000 1.089 317 I CA 0.063 61.238 61.300 -0.208 0.000 1.354 317 I CB 0.322 38.204 38.000 -0.196 0.000 1.413 317 I HN 0.779 nan 8.210 nan 0.000 0.513 318 c N 2.956 121.493 118.600 -0.105 0.000 2.449 318 c HA -0.056 4.514 4.570 -0.001 0.000 0.283 318 c C 1.754 175.807 174.090 -0.063 0.000 1.453 318 c CA -0.214 56.086 56.329 -0.049 0.000 1.779 318 c CB -1.533 40.953 42.510 -0.039 0.000 1.779 318 c HN 0.847 nan 8.230 nan 0.000 0.546 319 S N 1.350 116.989 115.700 -0.103 0.000 2.558 319 S HA 0.313 4.783 4.470 -0.001 0.000 0.288 319 S C 1.295 175.718 174.600 -0.294 0.000 1.318 319 S CA 0.386 58.485 58.200 -0.168 0.000 1.056 319 S CB 0.703 63.794 63.200 -0.181 0.000 0.853 319 S HN 0.602 nan 8.310 nan 0.000 0.505 320 G N 3.016 111.582 108.800 -0.390 0.000 2.956 320 G HA2 0.171 4.131 3.960 -0.001 0.000 0.207 320 G HA3 0.171 4.131 3.960 -0.001 0.000 0.207 320 G C 0.031 174.216 174.900 -1.192 0.000 1.162 320 G CA -0.110 44.524 45.100 -0.776 0.000 0.796 320 G HN 0.649 nan 8.290 nan 0.000 0.527 321 V N 2.214 121.676 119.914 -0.754 0.000 2.284 321 V HA 0.315 4.434 4.120 -0.001 0.000 0.260 321 V C -0.346 175.450 176.094 -0.497 0.000 1.084 321 V CA -0.924 61.008 62.300 -0.614 0.000 0.894 321 V CB -0.504 31.037 31.823 -0.469 0.000 1.119 321 V HN 0.204 nan 8.190 nan 0.000 0.484 322 F N 2.118 121.988 119.950 -0.134 0.000 2.484 322 F HA 0.406 4.932 4.527 -0.001 0.000 0.360 322 F C 1.594 177.312 175.800 -0.137 0.000 1.101 322 F CA 0.130 58.061 58.000 -0.115 0.000 1.251 322 F CB 0.931 39.877 39.000 -0.090 0.000 1.132 322 F HN 0.482 nan 8.300 nan 0.000 0.570 323 G N 0.783 109.610 108.800 0.045 0.000 2.719 323 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.211 323 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.211 323 G C 0.152 175.017 174.900 -0.058 0.000 1.140 323 G CA 0.007 45.067 45.100 -0.068 0.000 0.790 323 G HN 0.518 nan 8.290 nan 0.000 0.529 324 D N 0.228 120.621 120.400 -0.011 0.000 2.377 324 D HA 0.221 4.860 4.640 -0.001 0.000 0.245 324 D C -0.510 175.780 176.300 -0.017 0.000 1.196 324 D CA -0.351 53.632 54.000 -0.029 0.000 0.962 324 D CB 0.733 41.516 40.800 -0.029 0.000 1.127 324 D HN 0.088 nan 8.370 nan 0.000 0.471 325 N N 0.980 119.665 118.700 -0.025 0.000 2.519 325 N HA 0.252 4.991 4.740 -0.001 0.000 0.291 325 N C -3.056 172.459 175.510 0.009 0.000 1.107 325 N CA -1.335 51.724 53.050 0.015 0.000 0.904 325 N CB 2.571 41.087 38.487 0.048 0.000 1.500 325 N HN 0.118 nan 8.380 nan 0.000 0.510 326 P HA 0.350 nan 4.420 nan 0.000 0.276 326 P C -0.821 176.489 177.300 0.017 0.000 1.261 326 P CA -0.122 63.022 63.100 0.074 0.000 0.800 326 P CB 1.514 33.279 31.700 0.109 0.000 1.066 327 R N -0.702 119.799 120.500 0.001 0.000 2.766 327 R HA 0.690 5.030 4.340 -0.001 0.000 0.270 327 R C -2.971 173.293 176.300 -0.061 0.000 1.035 327 R CA -2.026 54.037 56.100 -0.061 0.000 0.911 327 R CB 0.540 30.836 30.300 -0.008 0.000 1.243 327 R HN 0.200 nan 8.270 nan 0.000 0.460 328 P HA 0.164 nan 4.420 nan 0.000 0.283 328 P C -0.916 176.440 177.300 0.093 0.000 1.271 328 P CA -0.643 62.410 63.100 -0.077 0.000 0.841 328 P CB 0.661 32.233 31.700 -0.213 0.000 1.122 329 N N 0.671 119.428 118.700 0.096 0.000 2.265 329 N HA -0.032 4.707 4.740 -0.001 0.000 0.231 329 N C -0.021 175.643 175.510 0.257 0.000 1.266 329 N CA 0.594 53.723 53.050 0.132 0.000 0.862 329 N CB -0.113 38.420 38.487 0.077 0.000 1.100 329 N HN 0.390 nan 8.380 nan 0.000 0.439 330 D N 0.554 121.037 120.400 0.138 0.000 2.349 330 D HA 0.154 4.793 4.640 -0.001 0.000 0.266 330 D C 0.920 177.230 176.300 0.016 0.000 1.293 330 D CA 0.312 54.302 54.000 -0.016 0.000 0.926 330 D CB 0.445 41.140 40.800 -0.176 0.000 1.090 330 D HN 0.576 nan 8.370 nan 0.000 0.502 331 G N 1.469 110.352 108.800 0.138 0.000 3.069 331 G HA2 0.227 4.187 3.960 -0.001 0.000 0.205 331 G HA3 0.227 4.187 3.960 -0.001 0.000 0.205 331 G C -0.392 174.540 174.900 0.054 0.000 1.771 331 G CA -0.186 44.985 45.100 0.118 0.000 0.739 331 G HN 0.326 nan 8.290 nan 0.000 0.784 332 T N 0.779 115.430 114.554 0.161 0.000 2.791 332 T HA 0.618 4.968 4.350 -0.001 0.000 0.288 332 T C 0.384 175.213 174.700 0.215 0.000 0.999 332 T CA 0.041 62.195 62.100 0.089 0.000 0.952 332 T CB 1.245 70.137 68.868 0.040 0.000 0.938 332 T HN 0.618 nan 8.240 nan 0.000 0.444 340 P HA -0.126 nan 4.420 nan 0.000 0.250 340 P C 0.542 177.481 177.300 -0.602 0.000 1.095 340 P CA 0.327 62.791 63.100 -1.060 0.000 0.774 340 P CB 0.263 31.357 31.700 -1.010 0.000 0.678 341 V N 3.894 123.570 119.914 -0.395 0.000 2.370 341 V HA -0.006 4.114 4.120 -0.001 0.000 0.257 341 V C 2.024 177.917 176.094 -0.335 0.000 1.064 341 V CA 0.818 62.908 62.300 -0.350 0.000 0.975 341 V CB 0.036 31.631 31.823 -0.380 0.000 1.067 341 V HN 0.648 nan 8.190 nan 0.000 0.485 342 S N 3.276 118.770 115.700 -0.342 0.000 2.368 342 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 342 S C 1.236 175.712 174.600 -0.206 0.000 1.030 342 S CA 0.732 58.761 58.200 -0.284 0.000 0.999 342 S CB -0.479 62.528 63.200 -0.322 0.000 0.844 342 S HN 0.796 nan 8.310 nan 0.000 0.459 343 S N 3.515 119.081 115.700 -0.223 0.000 2.973 343 S HA 0.125 4.595 4.470 -0.001 0.000 0.357 343 S C 0.595 175.087 174.600 -0.181 0.000 1.159 343 S CA 0.276 58.363 58.200 -0.189 0.000 1.423 343 S CB -0.796 62.278 63.200 -0.209 0.000 1.115 343 S HN 0.602 nan 8.310 nan 0.000 0.563 344 N N 1.588 120.222 118.700 -0.111 0.000 2.965 344 N HA -0.144 4.596 4.740 -0.001 0.000 0.232 344 N C 0.572 176.051 175.510 -0.052 0.000 0.913 344 N CA 1.297 54.305 53.050 -0.071 0.000 0.981 344 N CB -1.426 37.009 38.487 -0.086 0.000 1.077 344 N HN 0.857 nan 8.380 nan 0.000 0.589 345 G N -0.351 108.400 108.800 -0.081 0.000 3.562 345 G HA2 0.507 4.467 3.960 -0.001 0.000 0.279 345 G HA3 0.507 4.467 3.960 -0.001 0.000 0.279 345 G C 1.185 176.095 174.900 0.017 0.000 1.314 345 G CA 0.654 45.723 45.100 -0.051 0.000 1.189 345 G HN 0.467 nan 8.290 nan 0.000 0.562 346 A N -0.478 122.374 122.820 0.053 0.000 2.167 346 A HA 0.383 4.703 4.320 -0.001 0.000 0.214 346 A C 0.826 178.527 177.584 0.195 0.000 1.151 346 A CA 0.642 52.740 52.037 0.101 0.000 0.735 346 A CB -0.069 18.978 19.000 0.078 0.000 0.802 346 A HN 0.555 nan 8.150 nan 0.000 0.467 347 Y N -1.975 118.342 120.300 0.028 0.000 3.284 347 Y HA 0.564 5.113 4.550 -0.001 0.000 0.262 347 Y C 0.485 176.416 175.900 0.052 0.000 2.194 347 Y CA -0.296 57.831 58.100 0.045 0.000 0.905 347 Y CB 0.200 38.687 38.460 0.046 0.000 1.600 347 Y HN 0.486 nan 8.280 nan 0.000 0.532 348 G N 0.276 108.562 108.800 -0.857 0.000 2.351 348 G HA2 0.438 4.398 3.960 -0.001 0.000 0.279 348 G HA3 0.438 4.398 3.960 -0.001 0.000 0.279 348 G C -2.350 172.174 174.900 -0.627 0.000 1.297 348 G CA -0.056 44.723 45.100 -0.535 0.000 0.886 348 G HN 1.222 nan 8.290 nan 0.000 0.493 349 V N -0.283 119.431 119.914 -0.334 0.000 3.147 349 V HA 0.713 4.833 4.120 -0.001 0.000 0.299 349 V C -0.499 175.383 176.094 -0.353 0.000 1.302 349 V CA -0.725 61.385 62.300 -0.317 0.000 1.015 349 V CB 1.961 33.719 31.823 -0.108 0.000 1.086 349 V HN 1.066 nan 8.190 nan 0.000 0.437 350 K N 3.078 123.056 120.400 -0.704 0.000 2.416 350 K HA 0.563 4.883 4.320 -0.001 0.000 0.283 350 K C 0.067 176.581 176.600 -0.142 0.000 1.037 350 K CA 0.885 56.906 56.287 -0.444 0.000 0.995 350 K CB 0.546 32.709 32.500 -0.562 0.000 0.938 350 K HN 1.002 nan 8.250 nan 0.000 0.475 351 G N 2.733 111.512 108.800 -0.034 0.000 2.975 351 G HA2 0.700 4.660 3.960 -0.001 0.000 0.291 351 G HA3 0.700 4.660 3.960 -0.001 0.000 0.291 351 G C -1.452 173.539 174.900 0.151 0.000 1.334 351 G CA -0.853 44.290 45.100 0.072 0.000 0.843 351 G HN 0.627 nan 8.290 nan 0.000 0.548 352 F N -2.345 117.544 119.950 -0.102 0.000 2.745 352 F HA 0.889 5.416 4.527 -0.001 0.000 0.316 352 F C -0.658 175.080 175.800 -0.103 0.000 1.155 352 F CA -1.633 56.292 58.000 -0.126 0.000 0.937 352 F CB 1.527 40.385 39.000 -0.237 0.000 1.361 352 F HN 0.581 nan 8.300 nan 0.000 0.472 353 S N 0.071 115.642 115.700 -0.216 0.000 2.543 353 S HA 0.634 5.104 4.470 -0.001 0.000 0.274 353 S C -1.930 172.697 174.600 0.045 0.000 1.149 353 S CA -0.633 57.471 58.200 -0.159 0.000 0.866 353 S CB 1.293 64.520 63.200 0.046 0.000 1.111 353 S HN 0.566 nan 8.310 nan 0.000 0.457 354 F N 2.421 122.627 119.950 0.427 0.000 2.436 354 F HA 0.485 5.012 4.527 -0.001 0.000 0.340 354 F C 0.495 176.521 175.800 0.376 0.000 1.113 354 F CA -0.591 57.637 58.000 0.381 0.000 1.022 354 F CB 1.294 40.573 39.000 0.465 0.000 1.128 354 F HN 0.305 nan 8.300 nan 0.000 0.466 355 K N 4.369 124.893 120.400 0.207 0.000 2.234 355 K HA 0.323 4.643 4.320 -0.001 0.000 0.277 355 K C -1.946 174.555 176.600 -0.166 0.000 1.038 355 K CA -0.383 55.782 56.287 -0.205 0.000 0.888 355 K CB 0.593 32.364 32.500 -1.216 0.000 1.091 355 K HN 0.632 nan 8.250 nan 0.000 0.467 356 Y N 3.292 123.644 120.300 0.087 0.000 2.338 356 Y HA 0.261 4.811 4.550 -0.001 0.000 0.328 356 Y C 0.985 176.919 175.900 0.056 0.000 0.965 356 Y CA 0.542 58.718 58.100 0.127 0.000 1.208 356 Y CB 1.749 40.397 38.460 0.313 0.000 1.132 356 Y HN 1.073 nan 8.280 nan 0.000 0.469 357 G N 3.004 111.830 108.800 0.043 0.000 2.651 357 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.315 357 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.315 357 G C 0.823 175.697 174.900 -0.043 0.000 1.258 357 G CA 0.752 45.861 45.100 0.015 0.000 1.002 357 G HN 0.620 nan 8.290 nan 0.000 0.551 358 N N 2.566 121.282 118.700 0.027 0.000 2.270 358 N HA 0.271 5.011 4.740 -0.001 0.000 0.198 358 N C 0.849 176.389 175.510 0.050 0.000 1.117 358 N CA 0.968 54.049 53.050 0.052 0.000 0.845 358 N CB 0.593 39.119 38.487 0.066 0.000 0.980 358 N HN 0.810 nan 8.380 nan 0.000 0.486 359 G N -0.001 108.812 108.800 0.022 0.000 2.461 359 G HA2 0.583 4.542 3.960 -0.001 0.000 0.329 359 G HA3 0.583 4.542 3.960 -0.001 0.000 0.329 359 G C -0.617 174.263 174.900 -0.034 0.000 1.170 359 G CA -0.331 44.640 45.100 -0.214 0.000 0.935 359 G HN -0.050 nan 8.290 nan 0.000 0.492 360 V N -1.692 118.072 119.914 -0.250 0.000 2.808 360 V HA 0.500 4.620 4.120 -0.001 0.000 0.308 360 V C -1.493 174.787 176.094 0.310 0.000 1.099 360 V CA -1.094 61.336 62.300 0.217 0.000 0.920 360 V CB 1.965 33.943 31.823 0.259 0.000 1.014 360 V HN 0.794 nan 8.190 nan 0.000 0.425 361 W N 3.858 125.539 121.300 0.634 0.000 2.283 361 W HA 0.740 5.399 4.660 -0.001 0.000 0.317 361 W C -0.338 176.323 176.519 0.235 0.000 1.042 361 W CA -0.286 57.428 57.345 0.615 0.000 1.348 361 W CB 1.429 31.395 29.460 0.844 0.000 1.216 361 W HN 0.464 nan 8.180 nan 0.000 0.404 362 I N 4.007 124.744 120.570 0.278 0.000 2.359 362 I HA 0.506 4.676 4.170 -0.001 0.000 0.294 362 I C 0.781 176.704 176.117 -0.322 0.000 0.987 362 I CA -0.548 60.693 61.300 -0.099 0.000 1.225 362 I CB 1.275 39.186 38.000 -0.149 0.000 1.366 362 I HN 0.413 nan 8.210 nan 0.000 0.466 363 G N 6.074 114.454 108.800 -0.700 0.000 2.478 363 G HA2 0.786 4.746 3.960 -0.001 0.000 0.317 363 G HA3 0.786 4.746 3.960 -0.001 0.000 0.317 363 G C -0.817 173.618 174.900 -0.775 0.000 1.259 363 G CA -0.529 44.069 45.100 -0.838 0.000 0.933 363 G HN 0.751 nan 8.290 nan 0.000 0.478 364 R N -0.196 119.602 120.500 -1.169 0.000 2.747 364 R HA 0.698 5.038 4.340 -0.001 0.000 0.272 364 R C -0.235 175.501 176.300 -0.939 0.000 1.032 364 R CA -0.923 54.683 56.100 -0.823 0.000 0.896 364 R CB 0.322 30.366 30.300 -0.427 0.000 1.253 364 R HN 0.516 nan 8.270 nan 0.000 0.461 365 T N -1.127 113.240 114.554 -0.311 0.000 2.828 365 T HA 0.243 4.593 4.350 -0.001 0.000 0.290 365 T C 0.651 175.276 174.700 -0.125 0.000 1.019 365 T CA -0.703 61.351 62.100 -0.077 0.000 1.031 365 T CB 1.170 70.094 68.868 0.095 0.000 1.001 365 T HN 0.645 nan 8.240 nan 0.000 0.531 366 K N 0.223 120.600 120.400 -0.038 0.000 2.211 366 K HA 0.119 4.438 4.320 -0.001 0.000 0.201 366 K C 1.453 178.046 176.600 -0.012 0.000 1.052 366 K CA 0.121 56.383 56.287 -0.042 0.000 0.973 366 K CB 0.040 32.534 32.500 -0.009 0.000 0.766 366 K HN 0.538 nan 8.250 nan 0.000 0.466 367 S N 0.788 116.501 115.700 0.022 0.000 2.585 367 S HA 0.012 4.481 4.470 -0.001 0.000 0.273 367 S C 1.113 175.738 174.600 0.041 0.000 1.339 367 S CA -0.163 58.060 58.200 0.038 0.000 1.028 367 S CB 0.910 64.152 63.200 0.070 0.000 0.906 367 S HN 0.401 nan 8.310 nan 0.000 0.528 368 T N 0.691 115.272 114.554 0.045 0.000 3.054 368 T HA 0.297 4.646 4.350 -0.001 0.000 0.255 368 T C 0.750 175.488 174.700 0.063 0.000 1.035 368 T CA -0.187 61.941 62.100 0.046 0.000 0.941 368 T CB -0.089 68.803 68.868 0.040 0.000 1.026 368 T HN 0.558 nan 8.240 nan 0.000 0.533 369 N N 0.449 119.198 118.700 0.083 0.000 2.380 369 N HA 0.230 4.969 4.740 -0.001 0.000 0.227 369 N C -0.121 175.480 175.510 0.152 0.000 1.139 369 N CA 0.034 53.147 53.050 0.105 0.000 0.843 369 N CB 1.196 39.735 38.487 0.087 0.000 1.327 369 N HN 0.248 nan 8.380 nan 0.000 0.470 370 S N 0.225 116.028 115.700 0.172 0.000 2.648 370 S HA 0.448 4.918 4.470 -0.001 0.000 0.305 370 S C 0.213 174.981 174.600 0.280 0.000 1.094 370 S CA -0.659 57.696 58.200 0.259 0.000 0.983 370 S CB 2.227 65.628 63.200 0.335 0.000 1.101 370 S HN 0.046 nan 8.310 nan 0.000 0.514 371 R N 1.874 122.593 120.500 0.365 0.000 4.390 371 R HA 0.252 4.591 4.340 -0.001 0.000 0.229 371 R C -0.454 176.130 176.300 0.474 0.000 1.674 371 R CA -0.168 56.151 56.100 0.365 0.000 1.526 371 R CB -0.300 30.201 30.300 0.335 0.000 1.418 371 R HN 0.590 nan 8.270 nan 0.000 0.790 372 S N -0.650 115.251 115.700 0.336 0.000 2.521 372 S HA 0.794 5.264 4.470 -0.001 0.000 0.295 372 S C 0.259 174.942 174.600 0.140 0.000 1.098 372 S CA -0.470 57.846 58.200 0.195 0.000 0.999 372 S CB 2.326 65.471 63.200 -0.092 0.000 1.034 372 S HN 0.583 nan 8.310 nan 0.000 0.483 373 G N 0.891 109.778 108.800 0.146 0.000 2.819 373 G HA2 0.131 4.090 3.960 -0.001 0.000 0.682 373 G HA3 0.131 4.090 3.960 -0.001 0.000 0.682 373 G C -1.102 173.977 174.900 0.299 0.000 1.481 373 G CA -0.366 44.831 45.100 0.162 0.000 0.904 373 G HN 1.415 nan 8.290 nan 0.000 0.563 374 F N 0.550 120.556 119.950 0.093 0.000 2.678 374 F HA 0.646 5.173 4.527 -0.001 0.000 0.308 374 F C -0.672 175.163 175.800 0.058 0.000 1.118 374 F CA 0.064 58.113 58.000 0.082 0.000 0.959 374 F CB 1.961 41.043 39.000 0.137 0.000 1.305 374 F HN 1.054 nan 8.300 nan 0.000 0.443 375 E N 4.571 124.493 120.200 -0.464 0.000 2.363 375 E HA 0.416 4.765 4.350 -0.001 0.000 0.281 375 E C -1.919 174.499 176.600 -0.304 0.000 0.953 375 E CA -1.141 55.142 56.400 -0.194 0.000 0.778 375 E CB 1.971 31.606 29.700 -0.108 0.000 1.220 375 E HN 0.354 nan 8.360 nan 0.000 0.431 376 M N 2.946 122.521 119.600 -0.042 0.000 2.188 376 M HA 0.484 4.963 4.480 -0.001 0.000 0.357 376 M C -0.542 175.967 176.300 0.349 0.000 1.204 376 M CA -0.519 54.815 55.300 0.057 0.000 1.095 376 M CB 0.369 32.995 32.600 0.043 0.000 1.604 376 M HN 0.626 nan 8.290 nan 0.000 0.464 377 I N 2.501 123.263 120.570 0.320 0.000 2.466 377 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 377 I C -0.976 175.247 176.117 0.176 0.000 1.026 377 I CA -0.547 60.863 61.300 0.184 0.000 1.078 377 I CB 2.220 40.051 38.000 -0.281 0.000 1.249 377 I HN 0.718 nan 8.210 nan 0.000 0.429 378 W N 7.695 128.829 121.300 -0.278 0.000 2.308 378 W HA 0.337 4.997 4.660 -0.000 0.000 0.311 378 W C -1.204 175.168 176.519 -0.244 0.000 1.088 378 W CA -0.325 56.572 57.345 -0.746 0.000 1.309 378 W CB 1.280 29.966 29.460 -1.289 0.000 1.229 378 W HN 0.484 nan 8.180 nan 0.000 0.427 379 D N 9.504 129.393 120.400 -0.851 0.000 2.461 379 D HA 0.325 4.965 4.640 -0.001 0.000 0.240 379 D C -2.304 173.353 176.300 -1.071 0.000 1.094 379 D CA -2.351 51.240 54.000 -0.682 0.000 0.868 379 D CB 1.690 42.294 40.800 -0.326 0.000 1.062 379 D HN 0.055 nan 8.370 nan 0.000 0.530 380 P HA 0.081 nan 4.420 nan 0.000 0.269 380 P C -0.390 176.662 177.300 -0.414 0.000 1.215 380 P CA -0.188 62.401 63.100 -0.851 0.000 0.780 380 P CB 0.413 31.883 31.700 -0.383 0.000 0.898 381 N N 0.732 119.291 118.700 -0.235 0.000 2.666 381 N HA -0.179 4.561 4.740 -0.001 0.000 0.274 381 N C 0.816 176.253 175.510 -0.121 0.000 1.043 381 N CA 1.324 54.313 53.050 -0.101 0.000 0.782 381 N CB -1.637 36.813 38.487 -0.061 0.000 0.912 381 N HN 0.826 nan 8.380 nan 0.000 0.556 382 G N -1.521 107.213 108.800 -0.110 0.000 3.430 382 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.222 382 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.222 382 G C 0.662 175.576 174.900 0.023 0.000 1.102 382 G CA -0.119 44.923 45.100 -0.097 0.000 0.927 382 G HN 0.501 nan 8.290 nan 0.000 0.597 383 W N 2.622 123.858 121.300 -0.107 0.000 2.863 383 W HA 0.075 4.735 4.660 -0.001 0.000 0.258 383 W C 1.224 177.743 176.519 -0.001 0.000 1.298 383 W CA 1.621 58.930 57.345 -0.061 0.000 1.451 383 W CB 0.398 29.805 29.460 -0.088 0.000 1.107 383 W HN 0.207 nan 8.180 nan 0.000 0.641 384 T N -2.925 111.718 114.554 0.148 0.000 2.958 384 T HA 0.165 4.514 4.350 -0.001 0.000 0.256 384 T C 0.202 174.928 174.700 0.043 0.000 0.983 384 T CA -0.039 62.126 62.100 0.107 0.000 0.924 384 T CB 0.561 69.531 68.868 0.170 0.000 1.136 384 T HN -0.257 nan 8.240 nan 0.000 0.506 385 E N 1.813 122.022 120.200 0.015 0.000 2.232 385 E HA 0.541 4.890 4.350 -0.001 0.000 0.264 385 E C -0.955 175.622 176.600 -0.040 0.000 0.973 385 E CA -0.519 55.874 56.400 -0.012 0.000 0.849 385 E CB 1.761 31.448 29.700 -0.021 0.000 1.198 385 E HN 0.069 nan 8.360 nan 0.000 0.407 386 T N 2.485 117.014 114.554 -0.042 0.000 2.801 386 T HA 0.410 4.759 4.350 -0.001 0.000 0.306 386 T C -0.614 174.044 174.700 -0.070 0.000 1.020 386 T CA -0.566 61.500 62.100 -0.056 0.000 0.948 386 T CB 0.542 69.389 68.868 -0.036 0.000 0.962 386 T HN 0.219 nan 8.240 nan 0.000 0.465 387 D N 1.000 121.336 120.400 -0.107 0.000 3.224 387 D HA 0.573 5.212 4.640 -0.001 0.000 0.268 387 D C 0.505 176.717 176.300 -0.147 0.000 1.310 387 D CA -0.519 53.421 54.000 -0.101 0.000 1.035 387 D CB 1.189 41.939 40.800 -0.085 0.000 1.293 387 D HN 0.371 nan 8.370 nan 0.000 0.630 388 S N -1.151 114.484 115.700 -0.109 0.000 2.184 388 S HA 0.043 4.513 4.470 -0.001 0.000 0.253 388 S C 0.016 174.646 174.600 0.050 0.000 0.950 388 S CA -0.276 57.861 58.200 -0.105 0.000 1.541 388 S CB 0.460 63.622 63.200 -0.063 0.000 1.172 388 S HN 0.418 nan 8.310 nan 0.000 0.577 389 S N 2.603 118.327 115.700 0.040 0.000 2.525 389 S HA 0.835 5.304 4.470 -0.001 0.000 0.278 389 S C -0.395 174.276 174.600 0.118 0.000 1.234 389 S CA -0.689 57.557 58.200 0.077 0.000 1.058 389 S CB 0.579 63.751 63.200 -0.045 0.000 0.983 389 S HN 0.475 nan 8.310 nan 0.000 0.495 390 F N -0.641 119.215 119.950 -0.158 0.000 2.726 390 F HA 0.752 5.279 4.527 -0.001 0.000 0.324 390 F C 0.751 176.470 175.800 -0.135 0.000 1.140 390 F CA -0.744 57.130 58.000 -0.210 0.000 0.964 390 F CB 1.055 39.927 39.000 -0.214 0.000 1.399 390 F HN 0.515 nan 8.300 nan 0.000 0.491 391 S N -0.772 114.786 115.700 -0.238 0.000 2.506 391 S HA 0.507 4.977 4.470 -0.001 0.000 0.219 391 S C -0.016 174.542 174.600 -0.070 0.000 1.031 391 S CA 0.292 58.374 58.200 -0.197 0.000 0.911 391 S CB 0.243 63.443 63.200 -0.000 0.000 0.812 391 S HN 0.501 nan 8.310 nan 0.000 0.497 395 Q N 4.074 124.098 119.800 0.373 0.000 2.363 395 Q HA 0.223 4.563 4.340 -0.001 0.000 0.265 395 Q C -1.075 175.099 176.000 0.289 0.000 1.032 395 Q CA -0.701 55.313 55.803 0.352 0.000 0.746 395 Q CB 1.085 30.094 28.738 0.452 0.000 1.237 395 Q HN 0.454 nan 8.270 nan 0.000 0.475 396 D N 4.110 124.668 120.400 0.264 0.000 2.443 396 D HA 0.076 4.716 4.640 -0.001 0.000 0.239 396 D C 0.684 177.188 176.300 0.340 0.000 1.136 396 D CA 0.497 54.643 54.000 0.244 0.000 0.879 396 D CB 1.168 42.092 40.800 0.206 0.000 1.195 396 D HN 0.632 nan 8.370 nan 0.000 0.443 397 I N 0.127 120.905 120.570 0.347 0.000 4.228 397 I HA 0.018 4.188 4.170 -0.001 0.000 0.298 397 I C -0.069 176.343 176.117 0.491 0.000 1.206 397 I CA 0.255 61.839 61.300 0.473 0.000 1.322 397 I CB 0.815 39.030 38.000 0.360 0.000 1.411 397 I HN 0.060 nan 8.210 nan 0.000 0.454 398 V N 1.505 121.639 119.914 0.367 0.000 2.686 398 V HA 0.608 4.727 4.120 -0.001 0.000 0.306 398 V C -0.115 176.074 176.094 0.158 0.000 1.065 398 V CA -1.079 61.382 62.300 0.268 0.000 0.894 398 V CB 1.697 33.715 31.823 0.324 0.000 1.004 398 V HN 0.196 nan 8.190 nan 0.000 0.424 399 A N 4.084 126.938 122.820 0.058 0.000 2.425 399 A HA 0.506 4.826 4.320 -0.001 0.000 0.242 399 A C 1.058 178.639 177.584 -0.006 0.000 1.077 399 A CA -0.138 51.905 52.037 0.010 0.000 0.781 399 A CB 0.033 19.005 19.000 -0.047 0.000 1.020 399 A HN 0.867 nan 8.150 nan 0.000 0.494 400 I N 1.098 121.656 120.570 -0.020 0.000 2.916 400 I HA -0.163 4.006 4.170 -0.001 0.000 0.267 400 I C 2.011 178.047 176.117 -0.136 0.000 1.263 400 I CA 1.585 62.855 61.300 -0.050 0.000 1.471 400 I CB -0.771 37.207 38.000 -0.036 0.000 1.089 400 I HN 0.824 nan 8.210 nan 0.000 0.468 401 T N -3.536 110.934 114.554 -0.141 0.000 3.129 401 T HA 0.119 4.468 4.350 -0.001 0.000 0.251 401 T C 0.534 175.043 174.700 -0.318 0.000 1.117 401 T CA -0.034 61.940 62.100 -0.209 0.000 1.034 401 T CB -0.094 68.691 68.868 -0.138 0.000 0.968 401 T HN 0.127 nan 8.240 nan 0.000 0.526 402 D N 0.088 120.324 120.400 -0.273 0.000 2.350 402 D HA 0.316 4.956 4.640 -0.001 0.000 0.238 402 D C -0.972 175.189 176.300 -0.232 0.000 0.989 402 D CA -0.695 53.145 54.000 -0.268 0.000 0.921 402 D CB 1.430 42.190 40.800 -0.065 0.000 1.297 402 D HN 0.363 nan 8.370 nan 0.000 0.490 403 W N 1.319 122.673 121.300 0.091 0.000 2.287 403 W HA 0.221 4.881 4.660 -0.001 0.000 0.313 403 W C 1.316 177.923 176.519 0.147 0.000 1.267 403 W CA -0.350 57.059 57.345 0.107 0.000 1.201 403 W CB 0.832 30.340 29.460 0.079 0.000 1.196 403 W HN 0.275 nan 8.180 nan 0.000 0.536 404 S N 2.346 118.323 115.700 0.461 0.000 3.831 404 S HA 0.984 5.453 4.470 -0.001 0.000 0.222 404 S C 0.262 175.084 174.600 0.370 0.000 1.036 404 S CA -0.080 58.347 58.200 0.379 0.000 1.519 404 S CB 1.268 64.711 63.200 0.406 0.000 1.039 404 S HN 0.889 nan 8.310 nan 0.000 0.690 405 G N -0.984 108.040 108.800 0.373 0.000 2.367 405 G HA2 0.342 4.301 3.960 -0.001 0.000 0.272 405 G HA3 0.342 4.301 3.960 -0.001 0.000 0.272 405 G C -1.742 173.444 174.900 0.477 0.000 1.271 405 G CA -0.857 44.486 45.100 0.406 0.000 0.893 405 G HN 0.570 nan 8.290 nan 0.000 0.485 406 Y N 1.422 121.899 120.300 0.295 0.000 2.903 406 Y HA 0.366 4.916 4.550 -0.001 0.000 0.338 406 Y C 1.399 177.480 175.900 0.301 0.000 1.265 406 Y CA 0.560 58.861 58.100 0.333 0.000 1.532 406 Y CB 0.559 39.297 38.460 0.462 0.000 1.293 406 Y HN 0.831 nan 8.280 nan 0.000 0.609 407 S N 0.708 116.465 115.700 0.094 0.000 2.564 407 S HA 0.950 5.420 4.470 -0.001 0.000 0.274 407 S C -0.484 173.527 174.600 -0.981 0.000 1.124 407 S CA -0.382 57.551 58.200 -0.445 0.000 0.869 407 S CB 2.210 65.402 63.200 -0.014 0.000 1.105 407 S HN 1.044 nan 8.310 nan 0.000 0.472 408 G N 0.526 108.140 108.800 -1.977 0.000 2.698 408 G HA2 0.612 4.572 3.960 -0.001 0.000 0.293 408 G HA3 0.612 4.572 3.960 -0.001 0.000 0.293 408 G C -0.754 173.457 174.900 -1.149 0.000 1.437 408 G CA -0.356 43.917 45.100 -1.379 0.000 0.852 408 G HN 1.350 nan 8.290 nan 0.000 0.499 409 S N -0.667 114.738 115.700 -0.492 0.000 2.610 409 S HA 0.872 5.341 4.470 -0.001 0.000 0.273 409 S C -0.477 174.342 174.600 0.366 0.000 1.274 409 S CA -0.507 57.552 58.200 -0.234 0.000 1.023 409 S CB 1.023 64.124 63.200 -0.164 0.000 0.962 409 S HN 1.684 nan 8.310 nan 0.000 0.523 410 F N -0.712 119.400 119.950 0.270 0.000 2.654 410 F HA 0.767 5.294 4.527 -0.001 0.000 0.308 410 F C -0.815 175.158 175.800 0.288 0.000 1.108 410 F CA -1.341 56.861 58.000 0.336 0.000 0.957 410 F CB 0.287 39.539 39.000 0.419 0.000 1.309 410 F HN 0.455 nan 8.300 nan 0.000 0.446 411 V N 2.025 122.189 119.914 0.417 0.000 4.635 411 V HA 0.456 4.575 4.120 -0.001 0.000 0.272 411 V C 0.842 177.060 176.094 0.206 0.000 1.265 411 V CA 0.422 62.851 62.300 0.215 0.000 0.747 411 V CB 0.911 32.885 31.823 0.252 0.000 1.246 411 V HN 1.315 nan 8.190 nan 0.000 0.404 412 L N -1.862 119.389 121.223 0.046 0.000 2.260 412 L HA -0.234 4.106 4.340 -0.001 0.000 0.472 412 L C 1.370 178.254 176.870 0.023 0.000 0.712 412 L CA 2.498 57.358 54.840 0.033 0.000 3.149 412 L CB -1.803 40.281 42.059 0.041 0.000 0.710 412 L HN 0.686 nan 8.230 nan 0.000 0.750 413 T N -0.608 113.955 114.554 0.016 0.000 2.976 413 T HA 0.444 4.794 4.350 -0.001 0.000 0.257 413 T C 1.476 176.177 174.700 0.001 0.000 1.051 413 T CA 1.581 63.683 62.100 0.003 0.000 1.141 413 T CB 0.088 68.948 68.868 -0.014 0.000 0.881 413 T HN 1.397 nan 8.240 nan 0.000 0.461 414 G N 0.680 109.483 108.800 0.004 0.000 2.194 414 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.236 414 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.236 414 G C 0.034 174.931 174.900 -0.006 0.000 0.987 414 G CA -0.186 44.915 45.100 0.002 0.000 0.635 414 G HN 0.366 nan 8.290 nan 0.000 0.520 415 L N 1.914 123.129 121.223 -0.012 0.000 2.479 415 L HA 0.362 4.701 4.340 -0.001 0.000 0.270 415 L C 1.575 178.437 176.870 -0.013 0.000 1.236 415 L CA 0.936 55.764 54.840 -0.020 0.000 0.823 415 L CB 0.552 42.591 42.059 -0.033 0.000 1.098 415 L HN 0.401 nan 8.230 nan 0.000 0.500 416 D N -1.204 119.187 120.400 -0.016 0.000 2.395 416 D HA 0.075 4.714 4.640 -0.001 0.000 0.213 416 D C 0.168 176.461 176.300 -0.011 0.000 1.110 416 D CA -0.097 53.897 54.000 -0.010 0.000 0.835 416 D CB -0.130 40.664 40.800 -0.010 0.000 0.965 416 D HN 0.458 nan 8.370 nan 0.000 0.505 417 c N -1.026 117.563 118.600 -0.019 0.000 3.235 417 c HA 0.774 5.344 4.570 -0.001 0.000 0.351 417 c C -0.118 173.958 174.090 -0.024 0.000 1.520 417 c CA -1.270 55.047 56.329 -0.021 0.000 1.474 417 c CB 0.613 43.105 42.510 -0.029 0.000 2.019 417 c HN 0.068 nan 8.230 nan 0.000 0.446 418 I N 1.908 122.461 120.570 -0.028 0.000 2.321 418 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 418 I C 0.453 176.522 176.117 -0.080 0.000 0.998 418 I CA -0.252 61.032 61.300 -0.027 0.000 1.227 418 I CB 0.695 38.702 38.000 0.012 0.000 1.368 418 I HN 0.542 nan 8.210 nan 0.000 0.466 419 R N 7.929 128.370 120.500 -0.098 0.000 2.351 419 R HA 0.205 4.544 4.340 -0.001 0.000 0.318 419 R C -2.343 173.809 176.300 -0.247 0.000 1.055 419 R CA -1.315 54.678 56.100 -0.179 0.000 0.968 419 R CB 0.601 30.792 30.300 -0.182 0.000 0.974 419 R HN 0.304 nan 8.270 nan 0.000 0.439 420 P HA 0.178 nan 4.420 nan 0.000 0.287 420 P C -0.580 176.496 177.300 -0.373 0.000 1.294 420 P CA -0.323 62.431 63.100 -0.577 0.000 0.776 420 P CB 0.872 31.929 31.700 -1.071 0.000 0.889 421 c N 4.297 122.657 118.600 -0.399 0.000 2.973 421 c HA 0.858 5.428 4.570 -0.001 0.000 0.329 421 c C -0.342 173.519 174.090 -0.383 0.000 1.327 421 c CA -0.374 55.602 56.329 -0.588 0.000 1.632 421 c CB 1.332 42.869 42.510 -1.621 0.000 2.098 421 c HN 0.704 nan 8.230 nan 0.000 0.469 422 F N -0.206 119.575 119.950 -0.282 0.000 2.678 422 F HA 0.785 5.311 4.527 -0.001 0.000 0.308 422 F C -1.434 174.531 175.800 0.275 0.000 1.118 422 F CA -1.431 56.438 58.000 -0.219 0.000 0.959 422 F CB 0.736 39.208 39.000 -0.879 0.000 1.305 422 F HN 0.849 nan 8.300 nan 0.000 0.443 423 W N 2.174 123.709 121.300 0.392 0.000 2.706 423 W HA 0.873 5.533 4.660 -0.001 0.000 0.346 423 W C -2.194 174.488 176.519 0.272 0.000 1.071 423 W CA -1.608 55.903 57.345 0.278 0.000 1.206 423 W CB 1.134 30.713 29.460 0.198 0.000 1.413 423 W HN 0.541 nan 8.180 nan 0.000 0.542 424 V N 1.663 121.910 119.914 0.556 0.000 2.638 424 V HA 0.191 4.310 4.120 -0.001 0.000 0.306 424 V C -0.316 176.050 176.094 0.453 0.000 1.052 424 V CA -0.796 61.690 62.300 0.309 0.000 0.885 424 V CB 1.690 33.492 31.823 -0.034 0.000 0.999 424 V HN 0.636 nan 8.190 nan 0.000 0.424 425 E N 5.171 125.681 120.200 0.516 0.000 2.146 425 E HA 0.482 4.831 4.350 -0.001 0.000 0.282 425 E C -1.286 175.492 176.600 0.297 0.000 0.989 425 E CA -0.609 56.029 56.400 0.396 0.000 0.799 425 E CB 1.138 31.112 29.700 0.457 0.000 1.088 425 E HN 0.675 nan 8.360 nan 0.000 0.397 426 L N 6.702 128.068 121.223 0.238 0.000 2.287 426 L HA 0.379 4.719 4.340 -0.001 0.000 0.280 426 L C -0.010 176.980 176.870 0.201 0.000 1.055 426 L CA -0.629 54.356 54.840 0.242 0.000 0.863 426 L CB 0.351 42.550 42.059 0.232 0.000 1.245 426 L HN 0.568 nan 8.230 nan 0.000 0.432 427 I N 4.190 124.875 120.570 0.191 0.000 2.517 427 I HA 0.139 4.308 4.170 -0.001 0.000 0.285 427 I C 0.309 176.423 176.117 -0.004 0.000 1.106 427 I CA 0.129 61.481 61.300 0.087 0.000 1.402 427 I CB 0.195 38.228 38.000 0.054 0.000 1.399 427 I HN 0.492 nan 8.210 nan 0.000 0.535 428 R N 4.587 125.062 120.500 -0.042 0.000 2.670 428 R HA 0.798 5.138 4.340 -0.001 0.000 0.289 428 R C 0.229 176.268 176.300 -0.435 0.000 0.965 428 R CA -0.434 55.550 56.100 -0.193 0.000 0.899 428 R CB 1.582 31.869 30.300 -0.023 0.000 1.173 428 R HN 0.895 nan 8.270 nan 0.000 0.456 429 G N 1.991 110.406 108.800 -0.641 0.000 2.395 429 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.201 429 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.201 429 G C -0.949 173.609 174.900 -0.571 0.000 1.206 429 G CA -0.850 43.754 45.100 -0.826 0.000 1.210 429 G HN 0.460 nan 8.290 nan 0.000 0.557 430 R N 1.837 122.063 120.500 -0.458 0.000 2.594 430 R HA 0.423 4.763 4.340 -0.001 0.000 0.272 430 R C -1.221 174.927 176.300 -0.253 0.000 1.074 430 R CA -0.599 55.320 56.100 -0.302 0.000 1.105 430 R CB 0.984 31.158 30.300 -0.210 0.000 1.008 430 R HN 0.410 nan 8.270 nan 0.000 0.472 431 P HA 0.049 nan 4.420 nan 0.000 0.259 431 P C 0.007 177.178 177.300 -0.216 0.000 1.233 431 P CA 0.418 63.410 63.100 -0.181 0.000 0.827 431 P CB 0.553 32.186 31.700 -0.112 0.000 1.154 432 K N 0.552 120.748 120.400 -0.339 0.000 2.362 432 K HA 0.030 4.350 4.320 -0.001 0.000 0.200 432 K C 0.895 177.307 176.600 -0.313 0.000 1.046 432 K CA 0.817 56.863 56.287 -0.401 0.000 0.952 432 K CB 0.177 32.118 32.500 -0.931 0.000 0.753 432 K HN 0.456 nan 8.250 nan 0.000 0.466 436 T N -0.732 113.657 114.554 -0.275 0.000 2.831 436 T HA 0.736 5.085 4.350 -0.001 0.000 0.287 436 T C 1.197 175.736 174.700 -0.268 0.000 1.070 436 T CA -0.605 61.290 62.100 -0.342 0.000 1.010 436 T CB 1.101 69.445 68.868 -0.873 0.000 1.264 436 T HN 0.900 nan 8.240 nan 0.000 0.532 437 I N -2.297 118.192 120.570 -0.135 0.000 3.783 437 I HA 0.387 4.556 4.170 -0.001 0.000 0.310 437 I C 0.295 176.448 176.117 0.060 0.000 1.274 437 I CA -0.716 60.587 61.300 0.005 0.000 1.294 437 I CB -0.024 38.047 38.000 0.119 0.000 1.051 437 I HN 0.615 nan 8.210 nan 0.000 0.435 438 W N 1.641 122.909 121.300 -0.054 0.000 3.075 438 W HA 0.719 5.378 4.660 -0.001 0.000 0.334 438 W C -1.184 175.285 176.519 -0.085 0.000 1.288 438 W CA -1.058 56.253 57.345 -0.057 0.000 1.095 438 W CB 0.192 29.620 29.460 -0.053 0.000 1.564 438 W HN -0.283 nan 8.180 nan 0.000 0.629 439 T N 1.310 116.028 114.554 0.273 0.000 3.109 439 T HA 0.405 4.755 4.350 -0.001 0.000 0.311 439 T C -1.082 173.778 174.700 0.266 0.000 1.011 439 T CA -0.243 61.920 62.100 0.104 0.000 1.026 439 T CB 1.882 70.747 68.868 -0.006 0.000 1.047 439 T HN 0.535 nan 8.240 nan 0.000 0.448 440 S N 1.167 117.048 115.700 0.303 0.000 2.776 440 S HA 0.954 5.424 4.470 -0.001 0.000 0.292 440 S C -1.161 173.522 174.600 0.139 0.000 1.187 440 S CA -0.392 57.934 58.200 0.210 0.000 0.834 440 S CB 1.854 65.175 63.200 0.203 0.000 1.199 440 S HN 1.155 nan 8.310 nan 0.000 0.514 441 G N 0.774 109.622 108.800 0.081 0.000 2.766 441 G HA2 0.539 4.499 3.960 -0.001 0.000 0.297 441 G HA3 0.539 4.499 3.960 -0.001 0.000 0.297 441 G C -1.131 173.796 174.900 0.045 0.000 1.431 441 G CA -0.372 44.773 45.100 0.076 0.000 1.042 441 G HN 0.654 nan 8.290 nan 0.000 0.542 442 S N -0.226 115.522 115.700 0.079 0.000 2.645 442 S HA 0.782 5.252 4.470 -0.001 0.000 0.266 442 S C 0.538 175.182 174.600 0.073 0.000 1.258 442 S CA -0.265 57.970 58.200 0.057 0.000 0.990 442 S CB 1.302 64.558 63.200 0.094 0.000 0.967 442 S HN 1.371 nan 8.310 nan 0.000 0.556 443 S N 0.370 116.097 115.700 0.046 0.000 2.548 443 S HA 0.785 5.255 4.470 -0.001 0.000 0.286 443 S C -0.719 173.932 174.600 0.085 0.000 1.098 443 S CA -0.986 57.265 58.200 0.085 0.000 0.930 443 S CB 0.794 63.999 63.200 0.008 0.000 1.070 443 S HN 0.739 nan 8.310 nan 0.000 0.480 444 I N -0.402 120.262 120.570 0.156 0.000 2.647 444 I HA 0.874 5.043 4.170 -0.001 0.000 0.295 444 I C -0.647 175.545 176.117 0.124 0.000 1.078 444 I CA -0.853 60.495 61.300 0.079 0.000 1.048 444 I CB 2.325 40.437 38.000 0.187 0.000 1.239 444 I HN 0.814 nan 8.210 nan 0.000 0.421 445 S N 3.495 119.126 115.700 -0.114 0.000 2.595 445 S HA 0.862 5.331 4.470 -0.001 0.000 0.281 445 S C -1.165 173.160 174.600 -0.458 0.000 1.117 445 S CA -0.571 57.634 58.200 0.008 0.000 0.873 445 S CB 1.980 65.395 63.200 0.360 0.000 1.108 445 S HN 0.581 nan 8.310 nan 0.000 0.477 446 F N -0.839 118.855 119.950 -0.425 0.000 2.643 446 F HA 0.776 5.302 4.527 -0.001 0.000 0.314 446 F C -0.096 175.523 175.800 -0.302 0.000 1.096 446 F CA -0.939 56.829 58.000 -0.387 0.000 0.953 446 F CB 1.644 40.296 39.000 -0.580 0.000 1.345 446 F HN 0.830 nan 8.300 nan 0.000 0.468 447 c N 0.270 118.894 118.600 0.041 0.000 2.971 447 c HA 0.675 5.245 4.570 -0.001 0.000 0.310 447 c C 1.482 175.537 174.090 -0.058 0.000 1.285 447 c CA -0.149 56.120 56.329 -0.100 0.000 1.593 447 c CB 1.320 43.611 42.510 -0.364 0.000 2.076 447 c HN 1.088 nan 8.230 nan 0.000 0.472 448 G N 0.892 109.516 108.800 -0.293 0.000 3.206 448 G HA2 0.038 3.997 3.960 -0.001 0.000 0.215 448 G HA3 0.038 3.997 3.960 -0.001 0.000 0.215 448 G C 0.191 174.754 174.900 -0.562 0.000 1.165 448 G CA 1.825 46.551 45.100 -0.623 0.000 0.754 448 G HN 1.653 nan 8.290 nan 0.000 0.999 449 V N -0.972 118.718 119.914 -0.374 0.000 3.345 449 V HA -0.174 3.946 4.120 -0.001 0.000 0.481 449 V C 0.733 176.658 176.094 -0.281 0.000 0.682 449 V CA 0.548 62.683 62.300 -0.275 0.000 2.024 449 V CB -1.193 30.504 31.823 -0.211 0.000 2.475 449 V HN 0.809 nan 8.190 nan 0.000 0.501 450 N N 1.560 120.142 118.700 -0.196 0.000 2.197 450 N HA 0.008 4.748 4.740 -0.001 0.000 0.184 450 N C 1.212 176.640 175.510 -0.136 0.000 1.030 450 N CA 1.157 54.105 53.050 -0.169 0.000 0.851 450 N CB -0.112 38.301 38.487 -0.124 0.000 1.003 450 N HN 1.095 nan 8.380 nan 0.000 0.430 451 S N 0.064 115.702 115.700 -0.104 0.000 2.622 451 S HA -0.033 4.436 4.470 -0.001 0.000 0.251 451 S C 0.032 174.593 174.600 -0.065 0.000 1.402 451 S CA -0.270 57.888 58.200 -0.070 0.000 0.972 451 S CB 0.177 63.348 63.200 -0.049 0.000 0.913 451 S HN 0.221 nan 8.310 nan 0.000 0.573 452 D N -0.929 119.452 120.400 -0.031 0.000 2.272 452 D HA 0.646 5.286 4.640 -0.001 0.000 0.247 452 D C 0.078 176.394 176.300 0.028 0.000 0.990 452 D CA -0.296 53.698 54.000 -0.009 0.000 0.931 452 D CB 1.669 42.472 40.800 0.005 0.000 1.195 452 D HN 0.671 nan 8.370 nan 0.000 0.477 453 T N -0.298 114.295 114.554 0.065 0.000 2.708 453 T HA 0.739 5.089 4.350 -0.001 0.000 0.256 453 T C -0.654 174.143 174.700 0.163 0.000 0.946 453 T CA -0.689 61.492 62.100 0.135 0.000 1.039 453 T CB 0.857 69.843 68.868 0.196 0.000 1.557 453 T HN 0.201 nan 8.240 nan 0.000 0.576 454 V N -0.392 119.669 119.914 0.245 0.000 3.048 454 V HA 0.697 4.817 4.120 -0.001 0.000 0.303 454 V C 0.265 176.575 176.094 0.360 0.000 1.214 454 V CA -1.222 61.214 62.300 0.227 0.000 0.984 454 V CB 1.789 33.696 31.823 0.140 0.000 1.054 454 V HN 1.156 nan 8.190 nan 0.000 0.430 455 G N 0.538 109.521 108.800 0.304 0.000 2.476 455 G HA2 0.565 4.525 3.960 -0.001 0.000 0.269 455 G HA3 0.565 4.525 3.960 -0.001 0.000 0.269 455 G C -1.320 173.792 174.900 0.353 0.000 1.195 455 G CA 0.138 45.458 45.100 0.367 0.000 0.843 455 G HN 0.750 nan 8.290 nan 0.000 0.545 456 W N -0.577 120.728 121.300 0.008 0.000 2.751 456 W HA 0.587 5.246 4.660 -0.001 0.000 0.442 456 W C -1.059 175.297 176.519 -0.271 0.000 0.975 456 W CA -0.737 56.425 57.345 -0.305 0.000 1.313 456 W CB 0.906 29.870 29.460 -0.827 0.000 1.410 456 W HN 0.710 nan 8.180 nan 0.000 0.636 457 S N 1.452 116.682 115.700 -0.783 0.000 2.736 457 S HA 0.489 4.959 4.470 -0.001 0.000 0.285 457 S C -1.591 172.608 174.600 -0.669 0.000 1.163 457 S CA -0.422 57.493 58.200 -0.475 0.000 1.025 457 S CB 0.225 63.180 63.200 -0.409 0.000 1.030 457 S HN 0.313 nan 8.310 nan 0.000 0.486 458 W N 6.844 128.147 121.300 0.005 0.000 1.967 458 W HA 0.281 4.940 4.660 -0.001 0.000 0.296 458 W C -2.478 174.077 176.519 0.061 0.000 0.817 458 W CA -1.832 55.529 57.345 0.027 0.000 1.981 458 W CB 0.535 30.123 29.460 0.212 0.000 2.207 458 W HN 0.521 nan 8.180 nan 0.000 0.374 459 P HA -0.063 nan 4.420 nan 0.000 0.272 459 P C 0.728 178.124 177.300 0.159 0.000 1.254 459 P CA 0.398 63.580 63.100 0.137 0.000 0.795 459 P CB 1.545 33.268 31.700 0.038 0.000 1.022 460 D N 0.256 120.759 120.400 0.171 0.000 2.097 460 D HA -0.111 4.529 4.640 -0.001 0.000 0.195 460 D C 1.459 177.845 176.300 0.142 0.000 0.989 460 D CA 2.232 56.332 54.000 0.167 0.000 0.827 460 D CB -0.798 40.117 40.800 0.192 0.000 0.966 460 D HN 0.676 nan 8.370 nan 0.000 0.456 461 G N -0.513 108.365 108.800 0.130 0.000 2.168 461 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.263 461 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.263 461 G C 0.385 175.373 174.900 0.146 0.000 0.977 461 G CA 0.577 45.745 45.100 0.113 0.000 0.659 461 G HN 0.787 nan 8.290 nan 0.000 0.533 462 A N -0.252 122.684 122.820 0.192 0.000 2.351 462 A HA 0.634 4.954 4.320 -0.001 0.000 0.257 462 A C 0.385 178.132 177.584 0.272 0.000 1.087 462 A CA -0.044 52.155 52.037 0.270 0.000 0.798 462 A CB 0.414 19.625 19.000 0.352 0.000 1.033 462 A HN 0.446 nan 8.150 nan 0.000 0.488 463 E N 1.185 121.582 120.200 0.330 0.000 2.115 463 E HA 0.431 4.781 4.350 -0.001 0.000 0.282 463 E C -0.940 175.896 176.600 0.393 0.000 0.987 463 E CA -0.037 56.532 56.400 0.282 0.000 0.797 463 E CB 0.870 30.692 29.700 0.204 0.000 1.086 463 E HN 0.512 nan 8.360 nan 0.000 0.397 464 L N 4.100 125.480 121.223 0.262 0.000 2.334 464 L HA 0.529 4.869 4.340 -0.001 0.000 0.270 464 L C -1.635 175.338 176.870 0.173 0.000 1.018 464 L CA -2.083 52.894 54.840 0.227 0.000 0.811 464 L CB 0.819 42.899 42.059 0.035 0.000 1.271 464 L HN 0.420 nan 8.230 nan 0.000 0.443 465 P HA 0.196 nan 4.420 nan 0.000 0.273 465 P C -0.901 176.683 177.300 0.473 0.000 1.250 465 P CA -0.224 63.005 63.100 0.215 0.000 0.793 465 P CB 0.664 32.447 31.700 0.140 0.000 1.011 466 F N -0.589 119.526 119.950 0.275 0.000 2.377 466 F HA 0.180 4.707 4.527 -0.001 0.000 0.335 466 F C 2.127 178.011 175.800 0.139 0.000 1.099 466 F CA -1.030 57.102 58.000 0.220 0.000 1.072 466 F CB -0.685 38.472 39.000 0.261 0.000 1.417 466 F HN 0.204 nan 8.300 nan 0.000 0.495 467 T N 1.502 116.174 114.554 0.196 0.000 3.077 467 T HA 0.079 4.428 4.350 -0.001 0.000 0.269 467 T C 0.644 175.432 174.700 0.146 0.000 1.146 467 T CA 0.827 62.989 62.100 0.103 0.000 1.091 467 T CB -0.711 68.166 68.868 0.015 0.000 0.892 467 T HN 0.341 nan 8.240 nan 0.000 0.533 468 I N 0.000 120.720 120.570 0.249 0.000 2.984 468 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 468 I CA 0.000 61.455 61.300 0.258 0.000 1.566 468 I CB 0.000 38.105 38.000 0.176 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494