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 3cl2_1_D 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 DSWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF 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 0.000 176.036 176.094 -0.096 0.000 1.182 83 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 83 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 84 K N 2.119 122.490 120.400 -0.050 0.000 2.326 84 K HA 0.510 4.830 4.320 0.000 0.000 0.275 84 K C -0.482 176.107 176.600 -0.018 0.000 1.018 84 K CA -0.360 55.906 56.287 -0.035 0.000 0.962 84 K CB 0.381 32.876 32.500 -0.008 0.000 0.953 84 K HN 0.444 nan 8.250 nan 0.000 0.475 85 L N 2.914 124.136 121.223 -0.002 0.000 2.562 85 L HA 0.062 4.403 4.340 0.000 0.000 0.271 85 L C 0.063 176.958 176.870 0.041 0.000 1.167 85 L CA 0.555 55.412 54.840 0.028 0.000 0.917 85 L CB -0.427 41.667 42.059 0.058 0.000 1.187 85 L HN 0.680 nan 8.230 nan 0.000 0.482 86 A N 3.380 126.221 122.820 0.035 0.000 2.362 86 A HA 0.545 4.865 4.320 0.000 0.000 0.276 86 A C 1.072 178.685 177.584 0.049 0.000 1.153 86 A CA 0.135 52.196 52.037 0.039 0.000 0.813 86 A CB 0.257 19.274 19.000 0.028 0.000 1.081 86 A HN 0.870 nan 8.150 nan 0.000 0.507 87 G N 1.140 109.975 108.800 0.057 0.000 3.609 87 G HA2 0.049 4.009 3.960 0.000 0.000 0.280 87 G HA3 0.049 4.009 3.960 0.000 0.000 0.280 87 G C 0.658 175.578 174.900 0.035 0.000 1.155 87 G CA 0.273 45.407 45.100 0.057 0.000 0.876 87 G HN 0.962 nan 8.290 nan 0.000 0.535 88 N N -0.850 117.866 118.700 0.027 0.000 2.457 88 N HA -0.011 4.729 4.740 0.000 0.000 0.180 88 N C 1.264 176.779 175.510 0.008 0.000 1.050 88 N CA 0.082 53.141 53.050 0.015 0.000 0.906 88 N CB 0.128 38.624 38.487 0.015 0.000 0.968 88 N HN 0.144 nan 8.380 nan 0.000 0.445 89 S N 0.018 115.725 115.700 0.011 0.000 2.600 89 S HA 0.215 4.685 4.470 0.000 0.000 0.265 89 S C -0.000 174.600 174.600 -0.001 0.000 1.325 89 S CA -0.637 57.566 58.200 0.005 0.000 1.002 89 S CB 1.099 64.303 63.200 0.007 0.000 0.921 89 S HN 0.254 nan 8.310 nan 0.000 0.554 90 S N 1.637 117.332 115.700 -0.009 0.000 2.687 90 S HA 0.489 4.959 4.470 0.000 0.000 0.283 90 S C -0.302 174.279 174.600 -0.031 0.000 1.170 90 S CA -0.752 57.436 58.200 -0.020 0.000 1.008 90 S CB 0.553 63.740 63.200 -0.021 0.000 1.026 90 S HN 0.671 nan 8.310 nan 0.000 0.541 91 L N 1.505 122.686 121.223 -0.071 0.000 2.543 91 L HA 0.028 4.368 4.340 0.000 0.000 0.285 91 L C 0.081 176.947 176.870 -0.005 0.000 1.236 91 L CA -0.318 54.455 54.840 -0.111 0.000 0.871 91 L CB -0.182 41.667 42.059 -0.351 0.000 1.121 91 L HN 0.663 nan 8.230 nan 0.000 0.501 92 c N 4.358 122.941 118.600 -0.029 0.000 2.653 92 c HA 0.172 4.742 4.570 0.000 0.000 0.421 92 c C -1.535 172.570 174.090 0.025 0.000 1.334 92 c CA -1.101 55.210 56.329 -0.030 0.000 1.885 92 c CB -0.366 42.078 42.510 -0.110 0.000 2.645 92 c HN 0.520 nan 8.230 nan 0.000 0.601 93 P HA 0.309 nan 4.420 nan 0.000 0.271 93 P C -0.633 176.509 177.300 -0.264 0.000 1.220 93 P CA 0.552 63.564 63.100 -0.146 0.000 0.768 93 P CB 0.402 32.033 31.700 -0.115 0.000 0.848 94 I N -0.433 119.885 120.570 -0.420 0.000 3.042 94 I HA 0.495 4.665 4.170 0.000 0.000 0.310 94 I C 0.200 176.058 176.117 -0.432 0.000 1.117 94 I CA -1.016 59.994 61.300 -0.483 0.000 1.003 94 I CB 2.332 39.883 38.000 -0.748 0.000 1.228 94 I HN -0.006 nan 8.210 nan 0.000 0.443 95 N N 1.462 119.929 118.700 -0.389 0.000 2.317 95 N HA 0.378 5.118 4.740 0.000 0.000 0.199 95 N C 0.288 175.696 175.510 -0.171 0.000 1.145 95 N CA 0.569 53.485 53.050 -0.223 0.000 0.882 95 N CB 1.786 40.183 38.487 -0.150 0.000 1.113 95 N HN 0.956 nan 8.380 nan 0.000 0.486 96 G N -0.325 108.177 108.800 -0.496 0.000 2.427 96 G HA2 0.403 4.363 3.960 0.000 0.000 0.306 96 G HA3 0.403 4.363 3.960 0.000 0.000 0.306 96 G C -2.247 172.183 174.900 -0.783 0.000 1.280 96 G CA -0.842 43.960 45.100 -0.496 0.000 0.837 96 G HN 0.063 nan 8.290 nan 0.000 0.482 97 W N 0.436 121.692 121.300 -0.074 0.000 2.683 97 W HA 0.709 5.369 4.660 0.000 0.000 0.329 97 W C 0.189 176.788 176.519 0.133 0.000 1.037 97 W CA -0.549 56.794 57.345 -0.003 0.000 1.232 97 W CB 2.303 31.791 29.460 0.047 0.000 1.390 97 W HN 0.777 nan 8.180 nan 0.000 0.465 98 A N 2.836 125.823 122.820 0.279 0.000 2.290 98 A HA 0.670 4.991 4.320 0.000 0.000 0.310 98 A C -0.151 177.566 177.584 0.221 0.000 1.202 98 A CA -0.715 51.456 52.037 0.224 0.000 0.837 98 A CB 0.276 19.335 19.000 0.098 0.000 1.139 98 A HN 0.569 nan 8.150 nan 0.000 0.509 99 V N 1.960 121.901 119.914 0.044 0.000 2.694 99 V HA -0.062 4.058 4.120 0.000 0.000 0.306 99 V C 0.759 176.688 176.094 -0.274 0.000 1.054 99 V CA 0.751 62.734 62.300 -0.528 0.000 1.161 99 V CB -0.627 30.786 31.823 -0.683 0.000 0.916 99 V HN 0.973 nan 8.190 nan 0.000 0.490 100 Y N 2.822 122.795 120.300 -0.544 0.000 2.673 100 Y HA 0.328 4.878 4.550 0.000 0.000 0.278 100 Y C 1.234 176.986 175.900 -0.247 0.000 1.127 100 Y CA 0.671 58.611 58.100 -0.266 0.000 1.261 100 Y CB 0.739 39.122 38.460 -0.128 0.000 1.412 100 Y HN 0.843 nan 8.280 nan 0.000 0.496 101 S N 0.245 115.746 115.700 -0.332 0.000 2.570 101 S HA 0.573 5.043 4.470 0.000 0.000 0.270 101 S C -1.491 172.943 174.600 -0.276 0.000 1.149 101 S CA -0.894 57.118 58.200 -0.313 0.000 0.837 101 S CB 2.675 65.725 63.200 -0.250 0.000 1.124 101 S HN 0.187 nan 8.310 nan 0.000 0.465 102 K N 0.734 121.022 120.400 -0.186 0.000 2.565 102 K HA 0.337 4.657 4.320 0.000 0.000 0.251 102 K C -1.017 175.539 176.600 -0.073 0.000 0.956 102 K CA -0.410 55.812 56.287 -0.107 0.000 0.809 102 K CB 1.410 33.875 32.500 -0.058 0.000 1.267 102 K HN 0.773 nan 8.250 nan 0.000 0.438 103 D N 2.519 122.884 120.400 -0.058 0.000 2.392 103 D HA -0.012 4.628 4.640 0.000 0.000 0.206 103 D C -0.171 176.104 176.300 -0.043 0.000 1.046 103 D CA 0.261 54.219 54.000 -0.070 0.000 0.865 103 D CB -0.210 40.526 40.800 -0.107 0.000 0.969 103 D HN 0.802 nan 8.370 nan 0.000 0.509 104 N N -0.417 118.279 118.700 -0.006 0.000 2.714 104 N HA -0.253 4.487 4.740 0.000 0.000 0.250 104 N C 0.665 176.179 175.510 0.006 0.000 1.117 104 N CA 0.639 53.700 53.050 0.019 0.000 0.719 104 N CB -1.153 37.346 38.487 0.021 0.000 1.081 104 N HN 0.363 nan 8.380 nan 0.000 0.557 105 S N -0.498 115.189 115.700 -0.023 0.000 2.399 105 S HA -0.106 4.364 4.470 0.000 0.000 0.231 105 S C 1.558 176.152 174.600 -0.011 0.000 1.022 105 S CA 1.011 59.180 58.200 -0.053 0.000 0.983 105 S CB -0.103 63.025 63.200 -0.120 0.000 0.803 105 S HN 0.452 nan 8.310 nan 0.000 0.480 106 I N 1.249 121.846 120.570 0.045 0.000 2.406 106 I HA -0.055 4.116 4.170 0.000 0.000 0.249 106 I C 2.997 179.251 176.117 0.228 0.000 1.122 106 I CA 0.769 62.139 61.300 0.115 0.000 1.431 106 I CB -0.259 37.828 38.000 0.145 0.000 1.087 106 I HN 0.193 nan 8.210 nan 0.000 0.424 107 R N 1.038 121.637 120.500 0.166 0.000 2.070 107 R HA -0.117 4.223 4.340 0.000 0.000 0.233 107 R C 2.362 178.694 176.300 0.054 0.000 1.137 107 R CA 1.553 57.736 56.100 0.139 0.000 0.945 107 R CB -0.386 29.971 30.300 0.094 0.000 0.845 107 R HN 0.269 nan 8.270 nan 0.000 0.430 108 I N 0.009 120.592 120.570 0.021 0.000 2.194 108 I HA -0.219 3.951 4.170 0.000 0.000 0.246 108 I C 2.363 178.456 176.117 -0.041 0.000 1.093 108 I CA 1.559 62.847 61.300 -0.021 0.000 1.355 108 I CB -0.604 37.375 38.000 -0.035 0.000 1.046 108 I HN 0.369 nan 8.210 nan 0.000 0.413 109 G N -0.641 108.150 108.800 -0.015 0.000 2.559 109 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 109 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 109 G C 1.672 176.546 174.900 -0.043 0.000 1.126 109 G CA 0.825 45.903 45.100 -0.036 0.000 0.778 109 G HN 0.378 nan 8.290 nan 0.000 0.543 110 S N -0.247 115.384 115.700 -0.116 0.000 2.399 110 S HA -0.082 4.388 4.470 0.000 0.000 0.231 110 S C 2.083 176.502 174.600 -0.302 0.000 1.022 110 S CA 2.064 59.973 58.200 -0.485 0.000 0.983 110 S CB -0.112 62.685 63.200 -0.672 0.000 0.803 110 S HN 0.602 nan 8.310 nan 0.000 0.480 111 K N -0.744 119.550 120.400 -0.177 0.000 2.424 111 K HA 0.281 4.601 4.320 0.000 0.000 0.200 111 K C 1.128 177.672 176.600 -0.092 0.000 1.279 111 K CA 0.520 56.730 56.287 -0.127 0.000 0.918 111 K CB -0.236 32.202 32.500 -0.103 0.000 1.287 111 K HN 0.282 nan 8.250 nan 0.000 0.502 112 G N 0.799 109.549 108.800 -0.083 0.000 2.683 112 G HA2 0.059 4.019 3.960 0.000 0.000 0.260 112 G HA3 0.059 4.019 3.960 0.000 0.000 0.260 112 G C -0.877 173.960 174.900 -0.104 0.000 1.238 112 G CA -0.370 44.688 45.100 -0.070 0.000 0.934 112 G HN 0.296 nan 8.290 nan 0.000 0.534 113 D N 0.343 120.670 120.400 -0.122 0.000 2.524 113 D HA 0.336 4.976 4.640 0.000 0.000 0.222 113 D C -0.304 175.753 176.300 -0.405 0.000 1.142 113 D CA 0.073 53.924 54.000 -0.249 0.000 0.973 113 D CB 1.163 41.812 40.800 -0.252 0.000 1.025 113 D HN 0.001 nan 8.370 nan 0.000 0.519 114 V N 2.554 122.275 119.914 -0.323 0.000 2.495 114 V HA 0.322 4.442 4.120 0.000 0.000 0.298 114 V C 0.355 176.277 176.094 -0.287 0.000 1.031 114 V CA -0.937 61.173 62.300 -0.316 0.000 0.871 114 V CB 1.175 32.883 31.823 -0.192 0.000 0.988 114 V HN 0.283 nan 8.190 nan 0.000 0.432 115 F N 3.178 123.013 119.950 -0.193 0.000 2.607 115 F HA 0.111 4.638 4.527 0.000 0.000 0.374 115 F C 0.744 176.461 175.800 -0.137 0.000 1.104 115 F CA 0.317 58.234 58.000 -0.138 0.000 1.296 115 F CB 0.884 39.827 39.000 -0.095 0.000 1.085 115 F HN 0.396 nan 8.300 nan 0.000 0.584 116 V N 7.196 127.188 119.914 0.129 0.000 2.508 116 V HA 0.464 4.584 4.120 0.000 0.000 0.281 116 V C -0.238 175.917 176.094 0.102 0.000 1.041 116 V CA -0.230 62.108 62.300 0.062 0.000 1.016 116 V CB 0.081 31.930 31.823 0.043 0.000 0.984 116 V HN 0.644 nan 8.190 nan 0.000 0.478 117 I N 4.176 124.782 120.570 0.060 0.000 3.264 117 I HA 0.829 5.000 4.170 0.000 0.000 0.315 117 I C -0.458 175.690 176.117 0.053 0.000 1.154 117 I CA -1.254 60.083 61.300 0.062 0.000 0.962 117 I CB 2.410 40.410 38.000 0.001 0.000 1.265 117 I HN 0.650 nan 8.210 nan 0.000 0.463 118 R N 0.412 120.947 120.500 0.058 0.000 2.762 118 R HA 0.341 4.681 4.340 0.000 0.000 0.271 118 R C -1.289 175.036 176.300 0.041 0.000 1.038 118 R CA -0.897 55.214 56.100 0.019 0.000 0.906 118 R CB 1.520 31.811 30.300 -0.015 0.000 1.259 118 R HN 0.839 nan 8.270 nan 0.000 0.457 119 E N -0.359 119.838 120.200 -0.005 0.000 2.252 119 E HA -0.149 4.201 4.350 0.000 0.000 0.218 119 E C -2.576 174.101 176.600 0.129 0.000 1.253 119 E CA 0.429 56.901 56.400 0.119 0.000 0.705 119 E CB -1.308 28.511 29.700 0.198 0.000 1.172 119 E HN 0.227 nan 8.360 nan 0.000 0.369 120 P HA 0.456 nan 4.420 nan 0.000 0.276 120 P C -0.387 176.556 177.300 -0.596 0.000 1.244 120 P CA -0.296 62.677 63.100 -0.211 0.000 0.801 120 P CB 0.478 32.026 31.700 -0.253 0.000 1.006 121 F N -1.683 117.854 119.950 -0.688 0.000 2.741 121 F HA 0.652 5.179 4.527 0.000 0.000 0.311 121 F C -1.677 173.821 175.800 -0.503 0.000 1.149 121 F CA -1.312 56.034 58.000 -1.090 0.000 0.930 121 F CB 0.666 39.446 39.000 -0.366 0.000 1.312 121 F HN 0.045 nan 8.300 nan 0.000 0.450 122 I N 1.840 122.252 120.570 -0.264 0.000 2.562 122 I HA 0.668 4.838 4.170 0.000 0.000 0.301 122 I C -0.428 175.764 176.117 0.124 0.000 1.003 122 I CA -0.796 60.353 61.300 -0.251 0.000 1.127 122 I CB 1.974 39.470 38.000 -0.840 0.000 1.304 122 I HN 0.748 nan 8.210 nan 0.000 0.446 123 S N 3.750 119.600 115.700 0.250 0.000 2.537 123 S HA 0.627 5.097 4.470 0.000 0.000 0.270 123 S C -1.324 173.642 174.600 0.610 0.000 1.142 123 S CA -0.419 58.097 58.200 0.527 0.000 0.870 123 S CB 1.354 64.961 63.200 0.678 0.000 1.112 123 S HN 0.687 nan 8.310 nan 0.000 0.466 124 c N 2.500 121.420 118.600 0.534 0.000 2.667 124 c HA 0.930 5.501 4.570 0.000 0.000 0.323 124 c C 0.907 175.082 174.090 0.142 0.000 1.214 124 c CA -0.550 56.008 56.329 0.382 0.000 1.721 124 c CB 1.320 44.014 42.510 0.308 0.000 2.275 124 c HN 1.014 nan 8.230 nan 0.000 0.491 125 S N 0.466 116.124 115.700 -0.069 0.000 2.618 125 S HA 0.364 4.834 4.470 0.000 0.000 0.284 125 S C 0.821 175.344 174.600 -0.130 0.000 1.102 125 S CA -0.138 57.800 58.200 -0.436 0.000 0.984 125 S CB 0.011 62.541 63.200 -1.116 0.000 1.280 125 S HN 0.913 nan 8.310 nan 0.000 0.525 126 H N 0.031 118.918 119.070 -0.304 0.000 2.539 126 H HA 0.408 4.964 4.556 0.000 0.000 0.267 126 H C 1.067 176.345 175.328 -0.084 0.000 0.982 126 H CA 0.313 56.289 56.048 -0.119 0.000 1.146 126 H CB -0.420 29.298 29.762 -0.074 0.000 1.382 126 H HN 0.460 nan 8.280 nan 0.000 0.577 127 L N -0.064 120.872 121.223 -0.478 0.000 2.806 127 L HA 0.240 4.581 4.340 0.000 0.000 0.242 127 L C 0.276 177.061 176.870 -0.143 0.000 1.068 127 L CA 0.081 54.712 54.840 -0.349 0.000 0.923 127 L CB 0.640 42.405 42.059 -0.490 0.000 1.364 127 L HN 0.199 nan 8.230 nan 0.000 0.511 128 E N -1.121 119.027 120.200 -0.087 0.000 2.446 128 E HA 0.515 4.865 4.350 0.000 0.000 0.276 128 E C -1.596 175.082 176.600 0.130 0.000 0.969 128 E CA -0.869 55.549 56.400 0.030 0.000 0.800 128 E CB 2.253 31.983 29.700 0.050 0.000 1.341 128 E HN -0.146 nan 8.360 nan 0.000 0.460 129 c N 0.617 119.299 118.600 0.138 0.000 2.455 129 c HA 0.664 5.234 4.570 0.000 0.000 0.320 129 c C -0.513 173.617 174.090 0.067 0.000 1.226 129 c CA -0.492 55.941 56.329 0.173 0.000 1.569 129 c CB 0.706 43.338 42.510 0.203 0.000 2.200 129 c HN 0.618 nan 8.230 nan 0.000 0.491 130 R N 1.181 121.699 120.500 0.030 0.000 2.795 130 R HA 0.636 4.976 4.340 0.000 0.000 0.275 130 R C -1.050 175.077 176.300 -0.287 0.000 0.981 130 R CA -0.500 55.463 56.100 -0.227 0.000 0.917 130 R CB 1.974 31.948 30.300 -0.543 0.000 1.202 130 R HN 0.625 nan 8.270 nan 0.000 0.469 131 T N 2.609 116.949 114.554 -0.357 0.000 2.767 131 T HA 0.419 4.769 4.350 0.000 0.000 0.288 131 T C -0.541 173.853 174.700 -0.510 0.000 0.963 131 T CA -0.206 61.699 62.100 -0.325 0.000 1.019 131 T CB 0.223 68.979 68.868 -0.187 0.000 0.923 131 T HN 0.167 nan 8.240 nan 0.000 0.468 132 F N 3.242 122.749 119.950 -0.739 0.000 2.403 132 F HA 0.785 5.312 4.527 0.000 0.000 0.326 132 F C 0.006 175.386 175.800 -0.700 0.000 1.081 132 F CA -1.119 56.279 58.000 -1.003 0.000 1.041 132 F CB 1.083 39.175 39.000 -1.515 0.000 1.234 132 F HN 0.591 nan 8.300 nan 0.000 0.503 133 F N -1.142 118.603 119.950 -0.341 0.000 2.744 133 F HA 0.547 5.074 4.527 0.000 0.000 0.311 133 F C -2.186 173.526 175.800 -0.147 0.000 1.144 133 F CA -1.544 56.322 58.000 -0.225 0.000 0.938 133 F CB 0.913 39.779 39.000 -0.225 0.000 1.292 133 F HN 0.162 nan 8.300 nan 0.000 0.444 134 L N 3.113 124.403 121.223 0.112 0.000 2.264 134 L HA 0.443 4.783 4.340 0.000 0.000 0.287 134 L C 0.432 177.359 176.870 0.094 0.000 1.039 134 L CA -0.645 54.228 54.840 0.055 0.000 0.829 134 L CB 1.355 43.475 42.059 0.103 0.000 1.211 134 L HN 0.955 nan 8.230 nan 0.000 0.427 135 T N -0.648 113.916 114.554 0.017 0.000 2.748 135 T HA 0.074 4.424 4.350 0.000 0.000 0.304 135 T C 0.612 175.335 174.700 0.038 0.000 1.041 135 T CA -0.487 61.596 62.100 -0.028 0.000 1.033 135 T CB 1.176 69.820 68.868 -0.373 0.000 0.995 135 T HN 0.474 nan 8.240 nan 0.000 0.536 136 Q N 0.009 119.858 119.800 0.081 0.000 2.189 136 Q HA 0.231 4.571 4.340 0.000 0.000 0.221 136 Q C 1.374 177.457 176.000 0.138 0.000 0.848 136 Q CA 0.403 56.280 55.803 0.123 0.000 1.007 136 Q CB 0.430 29.247 28.738 0.132 0.000 1.116 136 Q HN 1.224 nan 8.270 nan 0.000 0.481 137 G N 1.243 110.107 108.800 0.106 0.000 2.283 137 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 137 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 137 G C 0.124 175.108 174.900 0.140 0.000 1.029 137 G CA 0.617 45.793 45.100 0.127 0.000 0.840 137 G HN 0.589 nan 8.290 nan 0.000 0.505 138 A N -1.283 121.666 122.820 0.215 0.000 2.588 138 A HA 0.879 5.199 4.320 0.000 0.000 0.290 138 A C -0.655 177.020 177.584 0.152 0.000 1.136 138 A CA -0.762 51.366 52.037 0.151 0.000 0.681 138 A CB 1.177 20.256 19.000 0.132 0.000 1.282 138 A HN 0.776 nan 8.150 nan 0.000 0.421 139 L N 0.659 121.896 121.223 0.023 0.000 2.342 139 L HA 0.495 4.835 4.340 0.000 0.000 0.271 139 L C -0.483 176.321 176.870 -0.110 0.000 1.008 139 L CA -0.825 53.965 54.840 -0.085 0.000 0.818 139 L CB 1.632 43.594 42.059 -0.162 0.000 1.296 139 L HN 0.675 nan 8.230 nan 0.000 0.427 140 L N 2.761 123.879 121.223 -0.174 0.000 2.514 140 L HA -0.015 4.325 4.340 0.000 0.000 0.280 140 L C 1.009 177.759 176.870 -0.200 0.000 1.223 140 L CA 0.420 55.091 54.840 -0.282 0.000 0.864 140 L CB -0.142 41.753 42.059 -0.273 0.000 1.118 140 L HN 0.773 nan 8.230 nan 0.000 0.494 141 N N 0.545 119.095 118.700 -0.250 0.000 2.850 141 N HA -0.197 4.544 4.740 0.000 0.000 0.249 141 N C -0.632 174.846 175.510 -0.055 0.000 1.060 141 N CA 1.162 54.160 53.050 -0.087 0.000 0.825 141 N CB -0.803 37.665 38.487 -0.032 0.000 1.132 141 N HN 0.839 nan 8.380 nan 0.000 0.564 142 D N -0.424 119.941 120.400 -0.058 0.000 2.340 142 D HA 0.351 4.991 4.640 0.000 0.000 0.240 142 D C 1.357 177.660 176.300 0.006 0.000 1.001 142 D CA -0.353 53.646 54.000 -0.002 0.000 0.888 142 D CB 0.958 41.779 40.800 0.034 0.000 1.310 142 D HN 0.168 nan 8.370 nan 0.000 0.474 143 K N 1.284 121.674 120.400 -0.018 0.000 2.211 143 K HA -0.188 4.132 4.320 0.000 0.000 0.204 143 K C 0.952 177.476 176.600 -0.127 0.000 1.047 143 K CA 1.180 57.413 56.287 -0.090 0.000 0.935 143 K CB -0.236 32.161 32.500 -0.171 0.000 0.728 143 K HN 0.492 nan 8.250 nan 0.000 0.452 144 H N 1.130 120.202 119.070 0.002 0.000 2.559 144 H HA 0.006 4.562 4.556 0.000 0.000 0.273 144 H C 1.796 177.139 175.328 0.025 0.000 1.000 144 H CA 1.288 57.338 56.048 0.003 0.000 1.195 144 H CB 0.259 30.012 29.762 -0.016 0.000 1.368 144 H HN 0.511 nan 8.280 nan 0.000 0.592 145 S N -0.178 115.584 115.700 0.103 0.000 2.603 145 S HA -0.065 4.406 4.470 0.000 0.000 0.220 145 S C 0.693 175.380 174.600 0.145 0.000 0.967 145 S CA -0.459 57.803 58.200 0.104 0.000 0.920 145 S CB -0.308 62.903 63.200 0.017 0.000 0.773 145 S HN 0.330 nan 8.310 nan 0.000 0.529 146 N N 1.020 119.781 118.700 0.101 0.000 2.305 146 N HA 0.178 4.918 4.740 0.000 0.000 0.232 146 N C 0.960 176.526 175.510 0.093 0.000 1.274 146 N CA 0.628 53.734 53.050 0.093 0.000 0.870 146 N CB -0.060 38.450 38.487 0.038 0.000 1.105 146 N HN 0.421 nan 8.380 nan 0.000 0.436 147 G N 1.077 109.920 108.800 0.071 0.000 2.477 147 G HA2 -0.311 3.649 3.960 0.000 0.000 0.310 147 G HA3 -0.311 3.649 3.960 0.000 0.000 0.310 147 G C 0.812 175.751 174.900 0.065 0.000 0.876 147 G CA 1.238 46.370 45.100 0.052 0.000 0.929 147 G HN 0.799 nan 8.290 nan 0.000 0.507 148 T N -2.991 111.623 114.554 0.101 0.000 3.227 148 T HA 0.157 4.507 4.350 0.000 0.000 0.257 148 T C 2.057 176.799 174.700 0.070 0.000 1.162 148 T CA 0.742 62.906 62.100 0.106 0.000 1.051 148 T CB 0.230 69.190 68.868 0.153 0.000 0.953 148 T HN 0.406 nan 8.240 nan 0.000 0.535 149 V N 1.635 121.569 119.914 0.032 0.000 2.913 149 V HA -0.181 3.939 4.120 0.000 0.000 0.260 149 V C 2.656 178.752 176.094 0.005 0.000 1.098 149 V CA 1.314 63.613 62.300 -0.001 0.000 1.121 149 V CB -1.037 30.767 31.823 -0.031 0.000 0.714 149 V HN 0.689 nan 8.190 nan 0.000 0.487 150 K N 0.327 120.735 120.400 0.014 0.000 2.015 150 K HA -0.310 4.010 4.320 0.000 0.000 0.216 150 K C 1.272 177.860 176.600 -0.020 0.000 1.052 150 K CA 2.118 58.404 56.287 -0.002 0.000 0.937 150 K CB -0.255 32.250 32.500 0.009 0.000 0.719 150 K HN 0.390 nan 8.250 nan 0.000 0.446 151 D N -0.812 119.587 120.400 -0.002 0.000 2.732 151 D HA -0.107 4.533 4.640 0.000 0.000 0.245 151 D C -0.500 175.773 176.300 -0.045 0.000 0.855 151 D CA 1.344 55.336 54.000 -0.013 0.000 1.838 151 D CB -0.583 40.190 40.800 -0.046 0.000 1.321 151 D HN 0.335 nan 8.370 nan 0.000 0.656 152 R N 0.588 120.983 120.500 -0.175 0.000 2.439 152 R HA 0.671 5.011 4.340 0.000 0.000 0.310 152 R C -0.493 175.702 176.300 -0.176 0.000 0.955 152 R CA -0.203 55.674 56.100 -0.371 0.000 0.853 152 R CB 2.299 32.003 30.300 -0.992 0.000 1.171 152 R HN 0.265 nan 8.270 nan 0.000 0.449 153 S N 1.285 116.997 115.700 0.020 0.000 2.588 153 S HA 0.428 4.898 4.470 0.000 0.000 0.269 153 S C -2.555 172.095 174.600 0.083 0.000 1.157 153 S CA -1.204 57.018 58.200 0.037 0.000 0.824 153 S CB 2.116 65.357 63.200 0.068 0.000 1.126 153 S HN 0.258 nan 8.310 nan 0.000 0.464 154 P HA 0.156 nan 4.420 nan 0.000 0.237 154 P C 0.347 177.515 177.300 -0.220 0.000 1.178 154 P CA 0.959 63.945 63.100 -0.190 0.000 0.766 154 P CB -0.304 31.195 31.700 -0.336 0.000 0.876 155 H N -2.472 116.666 119.070 0.114 0.000 2.592 155 H HA 0.220 4.776 4.556 0.000 0.000 0.265 155 H C 0.862 176.243 175.328 0.089 0.000 0.955 155 H CA -0.444 55.658 56.048 0.089 0.000 1.175 155 H CB 0.068 29.877 29.762 0.079 0.000 1.433 155 H HN -0.138 nan 8.280 nan 0.000 0.537 156 R N 2.491 123.104 120.500 0.187 0.000 2.484 156 R HA 0.044 4.384 4.340 0.000 0.000 0.293 156 R C -0.262 176.089 176.300 0.085 0.000 1.023 156 R CA 0.393 56.582 56.100 0.149 0.000 1.037 156 R CB 0.098 30.529 30.300 0.219 0.000 0.951 156 R HN 0.327 nan 8.270 nan 0.000 0.418 157 T N 1.404 115.969 114.554 0.018 0.000 2.900 157 T HA 0.446 4.796 4.350 0.000 0.000 0.295 157 T C -0.931 173.648 174.700 -0.202 0.000 1.044 157 T CA -1.067 61.001 62.100 -0.054 0.000 0.995 157 T CB 1.299 70.210 68.868 0.072 0.000 1.072 157 T HN 0.330 nan 8.240 nan 0.000 0.473 158 L N 3.349 124.382 121.223 -0.317 0.000 2.278 158 L HA 0.671 5.011 4.340 0.000 0.000 0.287 158 L C -0.650 175.845 176.870 -0.624 0.000 1.072 158 L CA -0.103 54.498 54.840 -0.398 0.000 0.819 158 L CB -0.080 41.804 42.059 -0.292 0.000 1.176 158 L HN 0.809 nan 8.230 nan 0.000 0.435 159 M N 3.501 122.602 119.600 -0.832 0.000 2.691 159 M HA 0.664 5.144 4.480 0.000 0.000 0.293 159 M C -0.440 175.000 176.300 -1.433 0.000 1.259 159 M CA -0.696 54.027 55.300 -0.962 0.000 0.827 159 M CB 2.473 34.632 32.600 -0.735 0.000 1.753 159 M HN 0.644 nan 8.290 nan 0.000 0.465 160 S N 0.158 115.231 115.700 -1.045 0.000 2.588 160 S HA 0.917 5.387 4.470 0.000 0.000 0.275 160 S C -0.912 173.411 174.600 -0.462 0.000 1.130 160 S CA -0.766 56.800 58.200 -1.057 0.000 0.855 160 S CB 1.879 64.094 63.200 -1.641 0.000 1.116 160 S HN 1.148 nan 8.310 nan 0.000 0.472 161 C N -1.359 117.771 119.300 -0.282 0.000 3.318 161 C HA 0.858 5.318 4.460 0.000 0.000 0.322 161 C C -3.246 171.627 174.990 -0.195 0.000 1.398 161 C CA -1.893 57.036 59.018 -0.148 0.000 1.339 161 C CB 0.469 28.219 27.740 0.016 0.000 1.668 161 C HN 0.682 nan 8.230 nan 0.000 0.462 162 P HA 0.248 nan 4.420 nan 0.000 0.269 162 P C 0.100 177.322 177.300 -0.130 0.000 1.209 162 P CA 0.096 63.120 63.100 -0.127 0.000 0.776 162 P CB 0.331 31.977 31.700 -0.090 0.000 0.876 163 V N -0.112 119.728 119.914 -0.123 0.000 2.694 163 V HA 0.345 4.465 4.120 0.000 0.000 0.306 163 V C 1.541 177.545 176.094 -0.150 0.000 1.054 163 V CA 0.546 62.764 62.300 -0.136 0.000 1.161 163 V CB -0.788 30.971 31.823 -0.107 0.000 0.916 163 V HN 0.992 nan 8.190 nan 0.000 0.490 164 G N 2.331 111.041 108.800 -0.151 0.000 2.225 164 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 164 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 164 G C 0.009 174.835 174.900 -0.122 0.000 0.988 164 G CA 0.352 45.364 45.100 -0.146 0.000 0.625 164 G HN 0.905 nan 8.290 nan 0.000 0.527 165 E N 0.682 120.810 120.200 -0.121 0.000 2.277 165 E HA 0.601 4.952 4.350 0.000 0.000 0.274 165 E C 0.632 177.152 176.600 -0.134 0.000 1.022 165 E CA -0.156 56.180 56.400 -0.108 0.000 0.853 165 E CB 1.338 30.984 29.700 -0.090 0.000 1.086 165 E HN 0.630 nan 8.360 nan 0.000 0.397 166 A N 4.338 127.083 122.820 -0.124 0.000 2.488 166 A HA 0.177 4.497 4.320 0.000 0.000 0.249 166 A C -2.043 175.422 177.584 -0.198 0.000 1.083 166 A CA -1.137 50.804 52.037 -0.159 0.000 0.768 166 A CB -0.304 18.622 19.000 -0.125 0.000 1.017 166 A HN 0.344 nan 8.150 nan 0.000 0.496 167 P HA 0.102 nan 4.420 nan 0.000 0.269 167 P C 0.010 177.219 177.300 -0.152 0.000 1.252 167 P CA 0.435 63.327 63.100 -0.347 0.000 0.780 167 P CB 1.367 32.442 31.700 -1.041 0.000 0.829 168 S N 3.577 119.211 115.700 -0.111 0.000 4.383 168 S HA 0.208 4.678 4.470 0.000 0.000 0.216 168 S C 0.677 175.039 174.600 -0.397 0.000 1.122 168 S CA -0.224 57.723 58.200 -0.422 0.000 1.745 168 S CB -0.737 62.236 63.200 -0.378 0.000 1.094 168 S HN 0.402 nan 8.310 nan 0.000 0.754 169 Y N 2.229 122.493 120.300 -0.061 0.000 4.832 169 Y HA -0.296 4.254 4.550 0.000 0.000 0.207 169 Y C 1.277 177.167 175.900 -0.016 0.000 0.973 169 Y CA 1.251 59.328 58.100 -0.037 0.000 1.814 169 Y CB -1.536 36.887 38.460 -0.062 0.000 1.586 169 Y HN 0.700 nan 8.280 nan 0.000 0.541 170 N N -1.755 116.993 118.700 0.079 0.000 2.118 170 N HA 0.086 4.826 4.740 0.000 0.000 0.226 170 N C -0.660 174.880 175.510 0.050 0.000 1.305 170 N CA 0.239 53.320 53.050 0.052 0.000 0.890 170 N CB 0.225 38.724 38.487 0.019 0.000 1.118 170 N HN 0.040 nan 8.380 nan 0.000 0.511 171 S N 0.917 116.683 115.700 0.109 0.000 2.508 171 S HA 0.325 4.796 4.470 0.000 0.000 0.284 171 S C -0.220 174.411 174.600 0.053 0.000 1.192 171 S CA -0.758 57.519 58.200 0.128 0.000 1.070 171 S CB 2.079 65.487 63.200 0.347 0.000 1.004 171 S HN 0.230 nan 8.310 nan 0.000 0.493 172 R N 2.265 122.725 120.500 -0.068 0.000 2.308 172 R HA 0.255 4.595 4.340 0.000 0.000 0.305 172 R C -0.839 175.395 176.300 -0.109 0.000 1.053 172 R CA -0.461 55.592 56.100 -0.079 0.000 0.957 172 R CB 0.340 30.543 30.300 -0.163 0.000 1.022 172 R HN 0.605 nan 8.270 nan 0.000 0.461 173 F N 4.138 124.009 119.950 -0.132 0.000 2.484 173 F HA 0.083 4.610 4.527 0.000 0.000 0.360 173 F C 0.654 176.365 175.800 -0.149 0.000 1.101 173 F CA 0.344 58.255 58.000 -0.148 0.000 1.251 173 F CB 0.949 39.896 39.000 -0.088 0.000 1.132 173 F HN 0.643 nan 8.300 nan 0.000 0.570 174 E N 2.348 121.895 120.200 -1.090 0.000 2.279 174 E HA 0.175 4.525 4.350 0.000 0.000 0.199 174 E C -0.203 175.900 176.600 -0.828 0.000 0.893 174 E CA 0.262 56.240 56.400 -0.703 0.000 0.978 174 E CB 0.684 30.128 29.700 -0.427 0.000 0.964 174 E HN 0.482 nan 8.360 nan 0.000 0.486 175 S N -0.199 114.807 115.700 -1.157 0.000 2.565 175 S HA 0.300 4.770 4.470 0.000 0.000 0.274 175 S C -1.207 173.182 174.600 -0.352 0.000 1.144 175 S CA -0.612 57.268 58.200 -0.534 0.000 0.849 175 S CB 1.665 64.699 63.200 -0.277 0.000 1.103 175 S HN -0.066 nan 8.310 nan 0.000 0.455 176 V N 2.533 122.447 119.914 0.001 0.000 2.508 176 V HA 0.728 4.848 4.120 0.000 0.000 0.281 176 V C 0.428 176.449 176.094 -0.121 0.000 1.041 176 V CA 0.419 62.735 62.300 0.025 0.000 1.016 176 V CB 0.245 32.118 31.823 0.084 0.000 0.984 176 V HN 1.043 nan 8.190 nan 0.000 0.478 177 A N 5.391 128.131 122.820 -0.133 0.000 2.582 177 A HA 0.591 4.912 4.320 0.000 0.000 0.297 177 A C -0.388 177.143 177.584 -0.089 0.000 1.059 177 A CA -0.696 51.198 52.037 -0.238 0.000 0.705 177 A CB 1.034 19.908 19.000 -0.209 0.000 1.279 177 A HN 1.006 nan 8.150 nan 0.000 0.404 178 W N 1.205 122.509 121.300 0.007 0.000 2.862 178 W HA 0.555 5.215 4.660 0.000 0.000 0.376 178 W C 0.004 176.549 176.519 0.044 0.000 1.028 178 W CA 0.308 57.667 57.345 0.023 0.000 1.757 178 W CB 0.217 29.689 29.460 0.021 0.000 1.128 178 W HN 0.916 nan 8.180 nan 0.000 0.566 179 S N 0.889 116.669 115.700 0.134 0.000 2.535 179 S HA 0.725 5.195 4.470 0.000 0.000 0.272 179 S C -1.161 173.442 174.600 0.005 0.000 1.149 179 S CA 0.008 58.306 58.200 0.163 0.000 0.888 179 S CB 1.418 64.780 63.200 0.270 0.000 1.110 179 S HN 0.399 nan 8.310 nan 0.000 0.463 180 A N 1.953 124.810 122.820 0.061 0.000 2.599 180 A HA 0.943 5.263 4.320 0.000 0.000 0.290 180 A C -0.647 176.933 177.584 -0.007 0.000 1.101 180 A CA -0.352 51.699 52.037 0.024 0.000 0.674 180 A CB 1.298 20.338 19.000 0.067 0.000 1.277 180 A HN 1.444 nan 8.150 nan 0.000 0.419 181 S N -1.230 114.444 115.700 -0.042 0.000 2.596 181 S HA 0.923 5.393 4.470 0.000 0.000 0.270 181 S C -1.089 173.474 174.600 -0.062 0.000 1.155 181 S CA 0.344 58.444 58.200 -0.167 0.000 0.827 181 S CB 1.608 64.731 63.200 -0.127 0.000 1.130 181 S HN 2.607 nan 8.310 nan 0.000 0.467 182 A N 0.560 123.332 122.820 -0.081 0.000 2.608 182 A HA 0.860 5.181 4.320 0.000 0.000 0.292 182 A C -0.838 176.809 177.584 0.106 0.000 1.066 182 A CA -0.203 51.774 52.037 -0.100 0.000 0.676 182 A CB 0.534 19.128 19.000 -0.677 0.000 1.277 182 A HN 2.283 nan 8.150 nan 0.000 0.413 183 c N -0.739 118.037 118.600 0.294 0.000 3.275 183 c HA 0.790 5.360 4.570 0.000 0.000 0.345 183 c C -0.902 173.340 174.090 0.252 0.000 1.257 183 c CA -0.748 55.804 56.329 0.372 0.000 1.203 183 c CB 0.393 43.043 42.510 0.233 0.000 1.492 183 c HN 1.380 nan 8.230 nan 0.000 0.484 184 H N 0.836 119.809 119.070 -0.161 0.000 2.466 184 H HA 0.553 5.109 4.556 0.000 0.000 0.338 184 H C 0.556 175.765 175.328 -0.198 0.000 1.091 184 H CA 0.133 55.875 56.048 -0.510 0.000 1.207 184 H CB 1.443 30.458 29.762 -1.245 0.000 1.466 184 H HN 0.834 nan 8.280 nan 0.000 0.493 185 D N 2.679 122.953 120.400 -0.210 0.000 2.339 185 D HA 0.134 4.774 4.640 0.000 0.000 0.217 185 D C 1.451 177.750 176.300 -0.002 0.000 1.050 185 D CA 0.609 54.589 54.000 -0.033 0.000 0.856 185 D CB 0.394 41.197 40.800 0.005 0.000 0.922 185 D HN 0.858 nan 8.370 nan 0.000 0.518 186 G N -0.905 107.958 108.800 0.106 0.000 2.259 186 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 186 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 186 G C 1.157 175.955 174.900 -0.170 0.000 1.001 186 G CA 0.428 45.508 45.100 -0.033 0.000 0.627 186 G HN 0.390 nan 8.290 nan 0.000 0.501 187 T N 0.064 114.522 114.554 -0.160 0.000 3.111 187 T HA 0.508 4.858 4.350 0.000 0.000 0.236 187 T C 0.977 175.515 174.700 -0.270 0.000 0.984 187 T CA 1.643 63.666 62.100 -0.127 0.000 1.195 187 T CB 0.224 69.074 68.868 -0.029 0.000 0.929 187 T HN 1.216 nan 8.240 nan 0.000 0.431 188 S N -0.990 114.278 115.700 -0.721 0.000 2.671 188 S HA 0.572 5.042 4.470 0.000 0.000 0.277 188 S C -1.939 171.991 174.600 -1.116 0.000 1.165 188 S CA -1.266 56.395 58.200 -0.899 0.000 0.822 188 S CB 0.843 63.671 63.200 -0.620 0.000 1.150 188 S HN 0.408 nan 8.310 nan 0.000 0.479 189 W N 1.045 122.052 121.300 -0.488 0.000 2.216 189 W HA 0.529 5.190 4.660 0.000 0.000 0.326 189 W C -0.149 176.254 176.519 -0.195 0.000 1.319 189 W CA -0.167 57.066 57.345 -0.187 0.000 1.213 189 W CB 0.622 30.123 29.460 0.068 0.000 1.171 189 W HN 0.517 nan 8.180 nan 0.000 0.557 190 L N 5.068 126.429 121.223 0.231 0.000 2.287 190 L HA 0.594 4.934 4.340 0.000 0.000 0.287 190 L C 0.105 177.075 176.870 0.166 0.000 1.022 190 L CA -0.186 54.777 54.840 0.206 0.000 0.814 190 L CB 0.838 43.011 42.059 0.190 0.000 1.217 190 L HN 0.385 nan 8.230 nan 0.000 0.420 191 T N 3.012 117.621 114.554 0.093 0.000 2.856 191 T HA 0.723 5.073 4.350 0.000 0.000 0.283 191 T C -0.213 174.471 174.700 -0.028 0.000 1.008 191 T CA -0.535 61.566 62.100 0.002 0.000 0.997 191 T CB 1.255 70.106 68.868 -0.030 0.000 0.992 191 T HN 0.484 nan 8.240 nan 0.000 0.454 192 I N 2.100 122.634 120.570 -0.058 0.000 2.411 192 I HA 0.558 4.729 4.170 0.000 0.000 0.284 192 I C 0.400 176.452 176.117 -0.107 0.000 1.012 192 I CA -0.816 60.434 61.300 -0.083 0.000 1.119 192 I CB 1.692 39.642 38.000 -0.084 0.000 1.261 192 I HN 0.968 nan 8.210 nan 0.000 0.448 193 G N 7.242 115.959 108.800 -0.138 0.000 2.544 193 G HA2 0.740 4.700 3.960 0.000 0.000 0.313 193 G HA3 0.740 4.700 3.960 0.000 0.000 0.313 193 G C -0.843 173.902 174.900 -0.259 0.000 1.316 193 G CA -0.400 44.589 45.100 -0.185 0.000 0.944 193 G HN 0.456 nan 8.290 nan 0.000 0.489 194 I N 1.867 122.205 120.570 -0.386 0.000 2.336 194 I HA 0.510 4.680 4.170 0.000 0.000 0.292 194 I C 0.392 175.907 176.117 -1.002 0.000 0.991 194 I CA -0.227 60.712 61.300 -0.601 0.000 1.227 194 I CB 1.880 39.491 38.000 -0.649 0.000 1.366 194 I HN 0.466 nan 8.210 nan 0.000 0.466 195 S N 3.211 118.461 115.700 -0.750 0.000 2.794 195 S HA 0.963 5.433 4.470 0.000 0.000 0.299 195 S C -0.339 174.136 174.600 -0.209 0.000 1.179 195 S CA 0.171 57.962 58.200 -0.683 0.000 0.838 195 S CB 1.748 64.765 63.200 -0.304 0.000 1.206 195 S HN 1.137 nan 8.310 nan 0.000 0.523 196 G N 1.361 110.224 108.800 0.105 0.000 2.566 196 G HA2 -0.006 3.954 3.960 0.000 0.000 0.599 196 G HA3 -0.006 3.954 3.960 0.000 0.000 0.599 196 G C -3.401 171.701 174.900 0.337 0.000 1.292 196 G CA -0.603 44.601 45.100 0.173 0.000 0.922 196 G HN 0.674 nan 8.290 nan 0.000 0.514 197 P HA 0.351 nan 4.420 nan 0.000 0.274 197 P C 0.264 177.651 177.300 0.145 0.000 1.231 197 P CA -0.279 62.900 63.100 0.132 0.000 0.790 197 P CB 0.572 32.313 31.700 0.068 0.000 0.951 198 D N 1.021 121.444 120.400 0.039 0.000 2.158 198 D HA -0.170 4.470 4.640 0.000 0.000 0.197 198 D C 1.175 177.486 176.300 0.019 0.000 0.995 198 D CA 1.569 55.564 54.000 -0.008 0.000 0.846 198 D CB -0.530 40.214 40.800 -0.093 0.000 0.941 198 D HN 0.520 nan 8.370 nan 0.000 0.456 199 N N -0.675 118.033 118.700 0.013 0.000 2.322 199 N HA 0.113 4.853 4.740 0.000 0.000 0.194 199 N C 0.768 176.285 175.510 0.011 0.000 1.126 199 N CA 0.434 53.483 53.050 -0.002 0.000 0.845 199 N CB 0.480 38.961 38.487 -0.010 0.000 0.976 199 N HN 0.092 nan 8.380 nan 0.000 0.475 200 G N -1.335 107.490 108.800 0.041 0.000 5.648 200 G HA2 0.470 4.430 3.960 0.000 0.000 0.192 200 G HA3 0.470 4.430 3.960 0.000 0.000 0.192 200 G C -0.235 174.703 174.900 0.065 0.000 0.694 200 G CA -0.083 45.042 45.100 0.042 0.000 0.654 200 G HN 0.484 nan 8.290 nan 0.000 0.324 201 A N -0.028 122.856 122.820 0.108 0.000 2.507 201 A HA 0.625 4.945 4.320 0.000 0.000 0.235 201 A C 0.350 177.938 177.584 0.007 0.000 1.070 201 A CA 0.439 52.542 52.037 0.109 0.000 0.768 201 A CB 1.150 20.291 19.000 0.236 0.000 1.011 201 A HN 1.578 nan 8.150 nan 0.000 0.502 202 V N 0.816 120.692 119.914 -0.064 0.000 2.638 202 V HA 0.734 4.854 4.120 0.000 0.000 0.306 202 V C 0.031 176.040 176.094 -0.140 0.000 1.052 202 V CA -0.106 62.153 62.300 -0.069 0.000 0.885 202 V CB 1.500 33.301 31.823 -0.037 0.000 0.999 202 V HN 1.713 nan 8.190 nan 0.000 0.424 203 A N 5.954 128.698 122.820 -0.126 0.000 2.309 203 A HA 0.724 5.045 4.320 0.000 0.000 0.290 203 A C -0.371 177.136 177.584 -0.129 0.000 1.206 203 A CA -0.398 51.543 52.037 -0.161 0.000 0.850 203 A CB 0.842 19.740 19.000 -0.170 0.000 1.118 203 A HN 1.275 nan 8.150 nan 0.000 0.523 204 V N 4.907 124.746 119.914 -0.126 0.000 2.364 204 V HA 0.253 4.374 4.120 0.000 0.000 0.272 204 V C 0.014 176.060 176.094 -0.079 0.000 1.036 204 V CA -0.209 62.039 62.300 -0.087 0.000 0.880 204 V CB 0.808 32.589 31.823 -0.071 0.000 0.991 204 V HN 0.708 nan 8.190 nan 0.000 0.460 205 L N 5.597 126.783 121.223 -0.062 0.000 2.289 205 L HA 0.606 4.946 4.340 0.000 0.000 0.285 205 L C -0.020 176.853 176.870 0.005 0.000 1.049 205 L CA -0.539 54.277 54.840 -0.039 0.000 0.804 205 L CB 1.048 43.076 42.059 -0.051 0.000 1.195 205 L HN 0.550 nan 8.230 nan 0.000 0.428 206 K N 3.116 123.536 120.400 0.034 0.000 2.324 206 K HA 0.426 4.746 4.320 0.000 0.000 0.253 206 K C -1.562 175.131 176.600 0.155 0.000 0.932 206 K CA -0.705 55.627 56.287 0.075 0.000 0.799 206 K CB 2.740 35.267 32.500 0.046 0.000 1.154 206 K HN 0.386 nan 8.250 nan 0.000 0.425 207 Y N 2.759 123.068 120.300 0.016 0.000 2.328 207 Y HA 0.094 4.644 4.550 0.000 0.000 0.333 207 Y C 0.229 176.156 175.900 0.044 0.000 0.958 207 Y CA -0.292 57.821 58.100 0.021 0.000 1.167 207 Y CB 0.873 39.328 38.460 -0.009 0.000 1.151 207 Y HN 0.833 nan 8.280 nan 0.000 0.470 208 N N 4.093 122.674 118.700 -0.199 0.000 2.735 208 N HA -0.216 4.524 4.740 0.000 0.000 0.248 208 N C 0.717 176.241 175.510 0.023 0.000 1.083 208 N CA 1.712 54.704 53.050 -0.096 0.000 0.703 208 N CB -1.172 37.226 38.487 -0.148 0.000 1.005 208 N HN 1.318 nan 8.380 nan 0.000 0.550 209 G N -1.154 107.676 108.800 0.049 0.000 2.234 209 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 209 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 209 G C 0.323 175.263 174.900 0.066 0.000 0.987 209 G CA 0.495 45.630 45.100 0.058 0.000 0.625 209 G HN 1.147 nan 8.290 nan 0.000 0.532 210 I N -0.243 120.370 120.570 0.072 0.000 2.359 210 I HA 0.680 4.850 4.170 0.000 0.000 0.294 210 I C 0.687 176.847 176.117 0.071 0.000 0.987 210 I CA -1.326 60.015 61.300 0.069 0.000 1.225 210 I CB 1.052 39.092 38.000 0.066 0.000 1.366 210 I HN 0.043 nan 8.210 nan 0.000 0.466 211 I N 5.917 126.517 120.570 0.050 0.000 2.752 211 I HA -0.049 4.121 4.170 0.000 0.000 0.289 211 I C 1.308 177.445 176.117 0.033 0.000 1.197 211 I CA 0.541 61.863 61.300 0.035 0.000 1.432 211 I CB 1.004 39.017 38.000 0.020 0.000 1.359 211 I HN 0.841 nan 8.210 nan 0.000 0.571 212 T N -0.527 114.042 114.554 0.025 0.000 2.975 212 T HA 0.264 4.614 4.350 0.000 0.000 0.261 212 T C 0.082 174.771 174.700 -0.019 0.000 0.984 212 T CA -0.274 61.830 62.100 0.007 0.000 0.911 212 T CB 0.525 69.398 68.868 0.008 0.000 1.127 212 T HN 0.609 nan 8.240 nan 0.000 0.514 213 D N -0.812 119.574 120.400 -0.022 0.000 2.769 213 D HA 0.489 5.130 4.640 0.000 0.000 0.309 213 D C -1.746 174.529 176.300 -0.043 0.000 1.315 213 D CA -0.097 53.882 54.000 -0.035 0.000 0.780 213 D CB 1.743 42.513 40.800 -0.050 0.000 1.312 213 D HN -0.008 nan 8.370 nan 0.000 0.437 214 T N 0.590 115.116 114.554 -0.047 0.000 2.932 214 T HA 0.659 5.009 4.350 0.000 0.000 0.318 214 T C -1.015 173.653 174.700 -0.053 0.000 1.265 214 T CA -0.385 61.684 62.100 -0.051 0.000 1.036 214 T CB 0.919 69.769 68.868 -0.029 0.000 1.209 214 T HN 0.248 nan 8.240 nan 0.000 0.484 215 I N 3.496 124.026 120.570 -0.066 0.000 2.500 215 I HA 0.357 4.527 4.170 0.000 0.000 0.286 215 I C -0.236 175.898 176.117 0.029 0.000 1.063 215 I CA -1.018 60.261 61.300 -0.036 0.000 1.062 215 I CB 1.945 39.844 38.000 -0.168 0.000 1.223 215 I HN 0.486 nan 8.210 nan 0.000 0.435 216 K N 3.704 124.159 120.400 0.091 0.000 2.143 216 K HA 0.454 4.774 4.320 0.000 0.000 0.272 216 K C 0.187 176.909 176.600 0.202 0.000 1.001 216 K CA -0.590 55.759 56.287 0.104 0.000 0.915 216 K CB 1.623 34.174 32.500 0.085 0.000 1.047 216 K HN 0.419 nan 8.250 nan 0.000 0.458 217 S N 2.139 117.902 115.700 0.105 0.000 2.784 217 S HA -0.103 4.367 4.470 0.000 0.000 0.322 217 S C 0.199 174.849 174.600 0.084 0.000 1.234 217 S CA -0.225 57.976 58.200 0.003 0.000 1.064 217 S CB -0.144 63.024 63.200 -0.054 0.000 0.787 217 S HN 0.830 nan 8.310 nan 0.000 0.506 218 W N 5.655 126.975 121.300 0.033 0.000 3.220 218 W HA 0.503 5.163 4.660 0.000 0.000 0.328 218 W C 1.054 177.574 176.519 0.001 0.000 1.205 218 W CA -0.641 56.715 57.345 0.018 0.000 1.773 218 W CB 0.250 29.723 29.460 0.022 0.000 1.086 218 W HN 0.499 nan 8.180 nan 0.000 0.622 219 R N 1.024 121.268 120.500 -0.426 0.000 2.531 219 R HA 0.067 4.407 4.340 0.000 0.000 0.316 219 R C 0.056 176.243 176.300 -0.188 0.000 0.955 219 R CA -0.003 55.929 56.100 -0.281 0.000 1.120 219 R CB -0.692 29.368 30.300 -0.400 0.000 1.361 219 R HN 0.111 nan 8.270 nan 0.000 0.534 220 N N 1.662 120.267 118.700 -0.158 0.000 2.725 220 N HA -0.211 4.529 4.740 0.000 0.000 0.249 220 N C -0.512 174.941 175.510 -0.096 0.000 1.103 220 N CA 0.947 53.942 53.050 -0.091 0.000 0.707 220 N CB -1.332 37.124 38.487 -0.051 0.000 1.043 220 N HN 0.235 nan 8.380 nan 0.000 0.553 221 N N 0.652 119.269 118.700 -0.139 0.000 2.726 221 N HA 0.302 5.042 4.740 0.000 0.000 0.253 221 N C -0.301 175.153 175.510 -0.094 0.000 1.530 221 N CA -0.374 52.609 53.050 -0.111 0.000 0.772 221 N CB -0.207 38.207 38.487 -0.122 0.000 1.220 221 N HN 0.279 nan 8.380 nan 0.000 0.508 222 I N 0.353 120.901 120.570 -0.037 0.000 6.793 222 I HA -0.314 3.856 4.170 0.000 0.000 0.126 222 I C -0.126 176.050 176.117 0.097 0.000 1.828 222 I CA -0.085 61.240 61.300 0.042 0.000 2.046 222 I CB -0.952 37.027 38.000 -0.034 0.000 3.541 222 I HN 0.303 nan 8.210 nan 0.000 0.172 223 L N 5.270 126.532 121.223 0.066 0.000 2.615 223 L HA 0.141 4.481 4.340 0.000 0.000 0.284 223 L C 0.883 177.857 176.870 0.173 0.000 1.237 223 L CA 1.113 55.954 54.840 0.002 0.000 0.905 223 L CB 0.145 42.184 42.059 -0.034 0.000 1.149 223 L HN 0.555 nan 8.230 nan 0.000 0.499 224 R N 2.428 123.010 120.500 0.137 0.000 2.716 224 R HA 0.719 5.059 4.340 0.000 0.000 0.271 224 R C -0.958 175.438 176.300 0.161 0.000 1.028 224 R CA -0.650 55.572 56.100 0.202 0.000 0.883 224 R CB 1.422 31.880 30.300 0.263 0.000 1.250 224 R HN 0.560 nan 8.270 nan 0.000 0.465 225 T N -1.389 113.253 114.554 0.148 0.000 2.565 225 T HA 0.173 4.523 4.350 0.000 0.000 0.266 225 T C 0.404 175.177 174.700 0.121 0.000 0.905 225 T CA -0.351 61.823 62.100 0.124 0.000 1.122 225 T CB 1.391 70.295 68.868 0.060 0.000 1.437 225 T HN 0.647 nan 8.240 nan 0.000 0.506 226 Q N 0.247 120.092 119.800 0.074 0.000 2.084 226 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 226 Q C -0.136 175.907 176.000 0.071 0.000 0.978 226 Q CA 1.342 57.182 55.803 0.062 0.000 0.844 226 Q CB -0.004 28.738 28.738 0.006 0.000 0.898 226 Q HN 0.636 nan 8.270 nan 0.000 0.426 227 E N 0.098 120.313 120.200 0.027 0.000 2.586 227 E HA -0.186 4.165 4.350 0.000 0.000 0.259 227 E C -0.422 176.145 176.600 -0.054 0.000 1.107 227 E CA 1.187 57.645 56.400 0.096 0.000 0.754 227 E CB -2.248 27.673 29.700 0.369 0.000 1.335 227 E HN 0.440 nan 8.360 nan 0.000 0.411 228 S N -1.545 113.829 115.700 -0.543 0.000 2.636 228 S HA 0.395 4.865 4.470 0.000 0.000 0.266 228 S C -0.576 173.586 174.600 -0.730 0.000 1.147 228 S CA -0.558 57.289 58.200 -0.589 0.000 0.815 228 S CB 1.655 65.013 63.200 0.262 0.000 1.119 228 S HN 0.243 nan 8.310 nan 0.000 0.470 229 E N 0.538 120.608 120.200 -0.216 0.000 2.414 229 E HA 0.383 4.733 4.350 0.000 0.000 0.263 229 E C 0.759 177.411 176.600 0.086 0.000 1.000 229 E CA -0.656 55.767 56.400 0.038 0.000 0.914 229 E CB -0.153 29.765 29.700 0.363 0.000 0.948 229 E HN 0.827 nan 8.360 nan 0.000 0.444 230 c N 1.990 120.646 118.600 0.094 0.000 2.711 230 c HA 0.751 5.321 4.570 0.000 0.000 0.306 230 c C 0.597 174.819 174.090 0.219 0.000 1.479 230 c CA -0.415 56.007 56.329 0.155 0.000 2.271 230 c CB -0.224 42.369 42.510 0.138 0.000 2.155 230 c HN 0.849 nan 8.230 nan 0.000 0.674 231 A N -0.765 122.213 122.820 0.262 0.000 2.355 231 A HA 0.681 5.001 4.320 0.000 0.000 0.317 231 A C -0.748 177.036 177.584 0.333 0.000 1.094 231 A CA -0.320 51.881 52.037 0.273 0.000 0.764 231 A CB 0.607 19.737 19.000 0.217 0.000 1.230 231 A HN 1.048 nan 8.150 nan 0.000 0.448 232 c N 1.583 120.340 118.600 0.261 0.000 2.417 232 c HA 0.791 5.361 4.570 0.000 0.000 0.324 232 c C -0.226 174.002 174.090 0.229 0.000 1.240 232 c CA -0.429 56.044 56.329 0.239 0.000 1.632 232 c CB 0.892 43.491 42.510 0.148 0.000 2.241 232 c HN 0.659 nan 8.230 nan 0.000 0.499 233 V N 3.613 123.690 119.914 0.272 0.000 2.668 233 V HA 0.456 4.576 4.120 0.000 0.000 0.304 233 V C 0.117 176.313 176.094 0.170 0.000 1.071 233 V CA -0.440 61.983 62.300 0.205 0.000 0.894 233 V CB 1.686 33.634 31.823 0.209 0.000 1.008 233 V HN 0.956 nan 8.190 nan 0.000 0.425 234 N N 3.444 122.206 118.700 0.103 0.000 2.721 234 N HA -0.204 4.536 4.740 0.000 0.000 0.249 234 N C 1.020 176.565 175.510 0.058 0.000 1.072 234 N CA 1.989 55.084 53.050 0.074 0.000 0.710 234 N CB -0.993 37.542 38.487 0.079 0.000 0.993 234 N HN 1.969 nan 8.380 nan 0.000 0.547 235 G N -2.846 105.983 108.800 0.048 0.000 2.159 235 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 235 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 235 G C -0.063 174.823 174.900 -0.022 0.000 0.977 235 G CA 0.508 45.615 45.100 0.012 0.000 0.652 235 G HN 0.811 nan 8.290 nan 0.000 0.531 236 S N -0.870 114.826 115.700 -0.005 0.000 2.503 236 S HA 0.720 5.190 4.470 0.000 0.000 0.301 236 S C -0.020 174.438 174.600 -0.237 0.000 1.087 236 S CA -0.396 57.705 58.200 -0.165 0.000 1.042 236 S CB 2.379 65.475 63.200 -0.173 0.000 1.043 236 S HN 0.581 nan 8.310 nan 0.000 0.489 237 c N 2.537 120.882 118.600 -0.426 0.000 2.493 237 c HA 0.780 5.350 4.570 0.000 0.000 0.326 237 c C -0.932 172.857 174.090 -0.502 0.000 1.200 237 c CA -0.805 55.372 56.329 -0.253 0.000 1.739 237 c CB -0.014 42.467 42.510 -0.048 0.000 2.300 237 c HN 0.824 nan 8.230 nan 0.000 0.500 238 F N 0.854 120.902 119.950 0.165 0.000 2.551 238 F HA 0.709 5.236 4.527 0.000 0.000 0.316 238 F C 0.426 176.356 175.800 0.216 0.000 1.089 238 F CA -0.388 57.745 58.000 0.222 0.000 0.915 238 F CB 2.016 41.256 39.000 0.401 0.000 1.186 238 F HN 0.530 nan 8.300 nan 0.000 0.456 239 T N 1.207 115.977 114.554 0.361 0.000 2.812 239 T HA 0.826 5.176 4.350 0.000 0.000 0.294 239 T C -1.859 173.022 174.700 0.301 0.000 1.159 239 T CA -0.518 61.751 62.100 0.281 0.000 1.008 239 T CB 1.659 70.624 68.868 0.162 0.000 1.289 239 T HN 0.355 nan 8.240 nan 0.000 0.514 240 V N 2.662 122.728 119.914 0.254 0.000 2.789 240 V HA 0.675 4.795 4.120 0.000 0.000 0.311 240 V C -0.515 175.747 176.094 0.280 0.000 1.073 240 V CA -0.714 61.730 62.300 0.240 0.000 0.921 240 V CB 1.849 33.770 31.823 0.164 0.000 1.009 240 V HN 0.853 nan 8.190 nan 0.000 0.426 241 M N 2.287 122.118 119.600 0.386 0.000 2.572 241 M HA 0.600 5.080 4.480 0.000 0.000 0.299 241 M C -0.858 175.719 176.300 0.462 0.000 1.205 241 M CA -0.436 55.114 55.300 0.416 0.000 0.876 241 M CB 2.877 35.788 32.600 0.519 0.000 1.728 241 M HN 0.579 nan 8.290 nan 0.000 0.458 242 T N 0.435 115.182 114.554 0.322 0.000 2.893 242 T HA 0.525 4.875 4.350 0.000 0.000 0.291 242 T C -1.593 173.073 174.700 -0.056 0.000 1.028 242 T CA -0.550 61.689 62.100 0.232 0.000 0.995 242 T CB 1.840 70.856 68.868 0.247 0.000 1.051 242 T HN 0.553 nan 8.240 nan 0.000 0.470 243 D N 0.270 120.500 120.400 -0.285 0.000 2.936 243 D HA 0.641 5.281 4.640 0.000 0.000 0.238 243 D C -0.043 176.040 176.300 -0.363 0.000 1.248 243 D CA 0.386 54.075 54.000 -0.519 0.000 0.903 243 D CB 1.691 41.708 40.800 -1.305 0.000 1.544 243 D HN 0.957 nan 8.370 nan 0.000 0.543 244 G N 2.761 111.422 108.800 -0.232 0.000 2.334 244 G HA2 0.072 4.032 3.960 0.000 0.000 0.315 244 G HA3 0.072 4.032 3.960 0.000 0.000 0.315 244 G C -3.025 171.827 174.900 -0.080 0.000 1.284 244 G CA -0.958 44.042 45.100 -0.167 0.000 0.985 244 G HN 0.396 nan 8.290 nan 0.000 0.504 245 P HA 0.278 nan 4.420 nan 0.000 0.271 245 P C 0.895 178.227 177.300 0.054 0.000 1.216 245 P CA 0.437 63.504 63.100 -0.054 0.000 0.776 245 P CB 1.220 32.838 31.700 -0.137 0.000 0.881 246 S N 0.569 116.304 115.700 0.059 0.000 2.593 246 S HA -0.007 4.463 4.470 0.000 0.000 0.217 246 S C 1.212 175.755 174.600 -0.095 0.000 0.966 246 S CA 0.360 58.638 58.200 0.130 0.000 0.914 246 S CB -0.725 62.558 63.200 0.139 0.000 0.776 246 S HN 0.326 nan 8.310 nan 0.000 0.523 247 N N 1.347 119.955 118.700 -0.153 0.000 2.236 247 N HA 0.359 5.099 4.740 0.000 0.000 0.196 247 N C 0.423 175.613 175.510 -0.533 0.000 1.114 247 N CA 0.575 53.500 53.050 -0.208 0.000 0.859 247 N CB 0.921 39.328 38.487 -0.133 0.000 0.982 247 N HN 0.613 nan 8.380 nan 0.000 0.493 248 G N -1.172 107.069 108.800 -0.931 0.000 2.435 248 G HA2 0.094 4.054 3.960 0.000 0.000 0.296 248 G HA3 0.094 4.054 3.960 0.000 0.000 0.296 248 G C -1.628 172.411 174.900 -1.435 0.000 1.240 248 G CA -0.604 43.411 45.100 -1.809 0.000 0.872 248 G HN -0.069 nan 8.290 nan 0.000 0.480 249 Q N 0.408 119.466 119.800 -1.236 0.000 2.300 249 Q HA 0.519 4.859 4.340 0.000 0.000 0.280 249 Q C 0.310 176.187 176.000 -0.205 0.000 1.033 249 Q CA 0.683 56.223 55.803 -0.439 0.000 0.903 249 Q CB 1.152 29.782 28.738 -0.179 0.000 1.195 249 Q HN 0.921 nan 8.270 nan 0.000 0.386 250 A N 2.343 125.096 122.820 -0.112 0.000 2.486 250 A HA 0.685 5.005 4.320 0.000 0.000 0.277 250 A C -0.836 176.281 177.584 -0.778 0.000 1.282 250 A CA -0.474 51.370 52.037 -0.321 0.000 0.784 250 A CB 1.690 20.584 19.000 -0.177 0.000 1.350 250 A HN 0.560 nan 8.150 nan 0.000 0.454 251 S N -0.909 114.386 115.700 -0.675 0.000 2.454 251 S HA 0.728 5.198 4.470 0.000 0.000 0.306 251 S C -1.702 172.634 174.600 -0.441 0.000 1.100 251 S CA -0.337 57.554 58.200 -0.515 0.000 1.087 251 S CB 0.203 63.450 63.200 0.077 0.000 1.019 251 S HN 0.450 nan 8.310 nan 0.000 0.480 252 Y N 2.660 123.072 120.300 0.188 0.000 2.361 252 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 252 Y C 0.236 176.120 175.900 -0.026 0.000 0.965 252 Y CA -0.997 57.172 58.100 0.116 0.000 1.091 252 Y CB 1.589 40.056 38.460 0.012 0.000 1.182 252 Y HN 0.394 nan 8.280 nan 0.000 0.450 253 K N 3.835 124.300 120.400 0.108 0.000 2.371 253 K HA 0.631 4.951 4.320 0.000 0.000 0.251 253 K C -1.221 175.187 176.600 -0.320 0.000 0.934 253 K CA -0.803 55.302 56.287 -0.303 0.000 0.798 253 K CB 2.768 34.853 32.500 -0.691 0.000 1.204 253 K HN 0.618 nan 8.250 nan 0.000 0.427 254 I N 2.747 122.988 120.570 -0.549 0.000 2.392 254 I HA 0.343 4.513 4.170 0.000 0.000 0.295 254 I C -0.764 175.005 176.117 -0.581 0.000 0.985 254 I CA -0.670 60.347 61.300 -0.471 0.000 1.221 254 I CB 0.647 38.215 38.000 -0.721 0.000 1.366 254 I HN 0.336 nan 8.210 nan 0.000 0.467 255 F N 4.850 124.727 119.950 -0.122 0.000 2.495 255 F HA 0.468 4.995 4.527 0.000 0.000 0.327 255 F C 0.158 175.924 175.800 -0.057 0.000 1.103 255 F CA -0.760 57.184 58.000 -0.094 0.000 0.949 255 F CB 1.636 40.592 39.000 -0.074 0.000 1.142 255 F HN 0.289 nan 8.300 nan 0.000 0.457 256 K N 5.467 125.895 120.400 0.047 0.000 2.206 256 K HA 0.739 5.059 4.320 0.000 0.000 0.264 256 K C -1.145 175.344 176.600 -0.186 0.000 0.967 256 K CA -0.587 55.585 56.287 -0.191 0.000 0.844 256 K CB 0.989 33.444 32.500 -0.075 0.000 1.099 256 K HN 0.818 nan 8.250 nan 0.000 0.441 257 M N 1.600 121.016 119.600 -0.306 0.000 2.484 257 M HA 0.488 4.968 4.480 0.000 0.000 0.289 257 M C -1.484 174.680 176.300 -0.227 0.000 1.206 257 M CA -0.876 54.308 55.300 -0.194 0.000 0.892 257 M CB 2.347 34.872 32.600 -0.125 0.000 1.712 257 M HN 0.444 nan 8.290 nan 0.000 0.462 258 E N 0.960 121.041 120.200 -0.198 0.000 2.256 258 E HA 0.395 4.745 4.350 0.000 0.000 0.268 258 E C -1.234 175.170 176.600 -0.327 0.000 0.877 258 E CA -0.947 55.318 56.400 -0.224 0.000 0.757 258 E CB 2.296 31.893 29.700 -0.173 0.000 1.183 258 E HN 0.716 nan 8.360 nan 0.000 0.418 259 K N 1.300 121.370 120.400 -0.550 0.000 3.012 259 K HA -0.292 4.028 4.320 0.000 0.000 0.259 259 K C 0.656 176.788 176.600 -0.779 0.000 0.989 259 K CA 0.640 56.213 56.287 -1.190 0.000 0.728 259 K CB -1.546 30.474 32.500 -0.799 0.000 1.260 259 K HN 1.104 nan 8.250 nan 0.000 0.480 260 G N 0.287 108.866 108.800 -0.368 0.000 2.168 260 G HA2 -0.385 3.576 3.960 0.000 0.000 0.263 260 G HA3 -0.385 3.576 3.960 0.000 0.000 0.263 260 G C -0.065 174.771 174.900 -0.106 0.000 0.977 260 G CA 0.900 45.940 45.100 -0.099 0.000 0.659 260 G HN 0.429 nan 8.290 nan 0.000 0.533 261 K N 0.467 120.779 120.400 -0.147 0.000 2.244 261 K HA 0.598 4.918 4.320 0.000 0.000 0.260 261 K C 0.455 177.002 176.600 -0.089 0.000 0.951 261 K CA -0.835 55.391 56.287 -0.102 0.000 0.826 261 K CB 1.603 34.044 32.500 -0.099 0.000 1.108 261 K HN 0.005 nan 8.250 nan 0.000 0.433 262 V N 5.364 125.245 119.914 -0.054 0.000 2.485 262 V HA -0.031 4.089 4.120 0.000 0.000 0.287 262 V C 1.110 177.188 176.094 -0.026 0.000 1.022 262 V CA 0.073 62.365 62.300 -0.014 0.000 1.067 262 V CB 0.831 32.689 31.823 0.058 0.000 0.967 262 V HN 0.755 nan 8.190 nan 0.000 0.479 263 V N 1.704 121.594 119.914 -0.041 0.000 3.605 263 V HA 0.500 4.620 4.120 0.000 0.000 0.284 263 V C 0.325 176.398 176.094 -0.034 0.000 1.386 263 V CA 0.354 62.628 62.300 -0.044 0.000 1.053 263 V CB -0.238 31.550 31.823 -0.059 0.000 0.857 263 V HN 0.815 nan 8.190 nan 0.000 0.436 264 K N 0.600 120.981 120.400 -0.031 0.000 2.622 264 K HA 0.571 4.891 4.320 0.000 0.000 0.273 264 K C -1.270 175.271 176.600 -0.099 0.000 0.957 264 K CA 0.416 56.671 56.287 -0.053 0.000 0.861 264 K CB 2.117 34.596 32.500 -0.034 0.000 1.405 264 K HN 0.472 nan 8.250 nan 0.000 0.406 265 S N 0.684 116.267 115.700 -0.194 0.000 2.579 265 S HA 0.798 5.268 4.470 0.000 0.000 0.272 265 S C -1.472 172.892 174.600 -0.394 0.000 1.141 265 S CA -0.697 57.250 58.200 -0.421 0.000 0.843 265 S CB 2.086 64.879 63.200 -0.677 0.000 1.122 265 S HN 0.268 nan 8.310 nan 0.000 0.468 266 V N 1.348 120.965 119.914 -0.496 0.000 2.733 266 V HA 0.486 4.606 4.120 0.000 0.000 0.306 266 V C -0.598 175.225 176.094 -0.452 0.000 1.084 266 V CA -0.609 61.467 62.300 -0.373 0.000 0.905 266 V CB 1.735 33.406 31.823 -0.254 0.000 1.010 266 V HN 1.042 nan 8.190 nan 0.000 0.424 267 E N 4.325 124.314 120.200 -0.353 0.000 2.229 267 E HA 0.423 4.773 4.350 0.000 0.000 0.283 267 E C -0.702 175.752 176.600 -0.243 0.000 1.030 267 E CA -0.527 55.693 56.400 -0.301 0.000 0.836 267 E CB 0.886 30.444 29.700 -0.237 0.000 1.068 267 E HN 0.585 nan 8.360 nan 0.000 0.401 268 L N 3.991 125.045 121.223 -0.282 0.000 2.455 268 L HA 0.032 4.372 4.340 0.000 0.000 0.272 268 L C 0.392 177.261 176.870 -0.002 0.000 1.174 268 L CA 0.045 54.690 54.840 -0.326 0.000 0.869 268 L CB 0.276 42.146 42.059 -0.316 0.000 1.130 268 L HN 0.626 nan 8.230 nan 0.000 0.474 269 D N 3.695 124.174 120.400 0.132 0.000 2.522 269 D HA 0.339 4.979 4.640 0.000 0.000 0.218 269 D C -0.116 176.239 176.300 0.092 0.000 1.149 269 D CA -0.072 54.001 54.000 0.122 0.000 0.981 269 D CB 0.636 41.509 40.800 0.122 0.000 1.041 269 D HN 0.533 nan 8.370 nan 0.000 0.518 270 A N 4.586 127.479 122.820 0.121 0.000 3.297 270 A HA 0.367 4.687 4.320 0.000 0.000 0.304 270 A C -2.500 175.178 177.584 0.157 0.000 0.963 270 A CA -1.116 50.934 52.037 0.021 0.000 0.935 270 A CB 0.432 19.534 19.000 0.169 0.000 1.093 270 A HN 0.314 nan 8.150 nan 0.000 0.480 271 P HA 0.038 nan 4.420 nan 0.000 0.265 271 P C 0.358 177.838 177.300 0.299 0.000 1.193 271 P CA 0.738 63.969 63.100 0.218 0.000 0.765 271 P CB 0.849 32.628 31.700 0.132 0.000 0.823 272 N N 0.248 119.244 118.700 0.492 0.000 2.967 272 N HA -0.196 4.544 4.740 0.000 0.000 0.218 272 N C -0.659 175.247 175.510 0.661 0.000 0.870 272 N CA 1.306 54.663 53.050 0.513 0.000 1.030 272 N CB -1.710 36.942 38.487 0.275 0.000 1.027 272 N HN 0.326 nan 8.380 nan 0.000 0.603 273 Y N 0.233 120.774 120.300 0.401 0.000 2.326 273 Y HA 0.574 5.124 4.550 0.000 0.000 0.324 273 Y C 0.660 176.788 175.900 0.380 0.000 1.291 273 Y CA -0.375 57.925 58.100 0.333 0.000 1.348 273 Y CB 0.858 39.427 38.460 0.182 0.000 1.294 273 Y HN 0.195 nan 8.280 nan 0.000 0.525 274 H N 0.353 119.455 119.070 0.053 0.000 3.083 274 H HA 0.415 4.971 4.556 0.000 0.000 0.339 274 H C -2.103 172.918 175.328 -0.511 0.000 1.020 274 H CA -0.548 55.472 56.048 -0.047 0.000 1.360 274 H CB 0.531 30.484 29.762 0.318 0.000 1.811 274 H HN 0.509 nan 8.280 nan 0.000 0.493 275 Y N 2.873 122.666 120.300 -0.846 0.000 2.341 275 Y HA 0.452 5.002 4.550 0.000 0.000 0.338 275 Y C 0.012 175.802 175.900 -0.184 0.000 0.965 275 Y CA -0.587 57.242 58.100 -0.451 0.000 1.108 275 Y CB 2.029 40.176 38.460 -0.522 0.000 1.180 275 Y HN 0.619 nan 8.280 nan 0.000 0.458 276 E N 0.902 121.179 120.200 0.129 0.000 2.383 276 E HA 0.339 4.689 4.350 0.000 0.000 0.275 276 E C -1.250 175.425 176.600 0.126 0.000 0.918 276 E CA -0.826 55.672 56.400 0.164 0.000 0.764 276 E CB 1.353 31.181 29.700 0.213 0.000 1.252 276 E HN 0.631 nan 8.360 nan 0.000 0.449 277 E N 0.476 120.755 120.200 0.132 0.000 2.210 277 E HA -0.248 4.102 4.350 0.000 0.000 0.201 277 E C -0.927 175.727 176.600 0.090 0.000 1.339 277 E CA 0.114 56.574 56.400 0.099 0.000 0.699 277 E CB -1.567 28.147 29.700 0.023 0.000 1.126 277 E HN 0.340 nan 8.360 nan 0.000 0.355 278 c N 1.390 120.065 118.600 0.124 0.000 2.653 278 c HA 0.146 4.716 4.570 0.000 0.000 0.421 278 c C 1.151 175.320 174.090 0.130 0.000 1.334 278 c CA -0.223 56.189 56.329 0.137 0.000 1.885 278 c CB 0.370 42.977 42.510 0.162 0.000 2.645 278 c HN 0.381 nan 8.230 nan 0.000 0.601 279 S N 2.532 118.314 115.700 0.137 0.000 2.410 279 S HA 0.363 4.833 4.470 0.000 0.000 0.304 279 S C -0.280 174.425 174.600 0.175 0.000 1.095 279 S CA -0.464 57.827 58.200 0.152 0.000 1.089 279 S CB 0.209 63.492 63.200 0.140 0.000 0.968 279 S HN 0.823 nan 8.310 nan 0.000 0.480 280 c N 3.806 122.513 118.600 0.178 0.000 2.435 280 c HA 0.846 5.416 4.570 0.000 0.000 0.333 280 c C -0.474 173.744 174.090 0.213 0.000 1.202 280 c CA -1.008 55.395 56.329 0.124 0.000 1.830 280 c CB -0.225 42.357 42.510 0.121 0.000 2.326 280 c HN 0.937 nan 8.230 nan 0.000 0.507 281 Y N 0.592 120.936 120.300 0.073 0.000 2.544 281 Y HA 0.731 5.281 4.550 0.000 0.000 0.342 281 Y C -3.244 172.673 175.900 0.028 0.000 1.062 281 Y CA -2.985 55.181 58.100 0.109 0.000 1.023 281 Y CB 0.631 39.217 38.460 0.210 0.000 1.308 281 Y HN 0.416 nan 8.280 nan 0.000 0.457 282 P HA 0.284 nan 4.420 nan 0.000 0.279 282 P C -1.179 176.201 177.300 0.133 0.000 1.239 282 P CA -0.225 62.914 63.100 0.064 0.000 0.789 282 P CB 1.047 32.812 31.700 0.108 0.000 0.933 283 N N 1.768 120.469 118.700 0.003 0.000 2.655 283 N HA 0.359 5.100 4.740 0.000 0.000 0.277 283 N C -0.642 174.841 175.510 -0.044 0.000 1.177 283 N CA 0.015 53.078 53.050 0.022 0.000 0.882 283 N CB 0.484 39.013 38.487 0.070 0.000 1.481 283 N HN 0.496 nan 8.380 nan 0.000 0.547 284 A N 2.331 125.137 122.820 -0.024 0.000 2.791 284 A HA 0.085 4.405 4.320 0.000 0.000 0.292 284 A C 1.375 178.936 177.584 -0.038 0.000 1.487 284 A CA 1.916 53.935 52.037 -0.030 0.000 0.760 284 A CB -2.074 16.902 19.000 -0.040 0.000 1.031 284 A HN 2.124 nan 8.150 nan 0.000 0.503 285 G N -2.257 106.524 108.800 -0.033 0.000 2.143 285 G HA2 -0.160 3.800 3.960 0.000 0.000 0.249 285 G HA3 -0.160 3.800 3.960 0.000 0.000 0.249 285 G C -0.220 174.628 174.900 -0.087 0.000 0.981 285 G CA 0.979 46.060 45.100 -0.031 0.000 0.665 285 G HN 1.410 nan 8.290 nan 0.000 0.528 286 E N -1.129 118.983 120.200 -0.146 0.000 2.393 286 E HA 0.676 5.026 4.350 0.000 0.000 0.273 286 E C -1.001 175.365 176.600 -0.390 0.000 0.918 286 E CA -1.147 55.097 56.400 -0.260 0.000 0.773 286 E CB 1.740 31.315 29.700 -0.208 0.000 1.275 286 E HN 0.072 nan 8.360 nan 0.000 0.451 287 I N 0.989 121.160 120.570 -0.666 0.000 2.437 287 I HA 0.271 4.441 4.170 0.000 0.000 0.298 287 I C -0.187 175.430 176.117 -0.834 0.000 0.984 287 I CA -0.085 60.728 61.300 -0.812 0.000 1.214 287 I CB 1.908 39.214 38.000 -1.158 0.000 1.365 287 I HN 0.336 nan 8.210 nan 0.000 0.469 288 T N 4.499 118.586 114.554 -0.778 0.000 2.841 288 T HA 0.476 4.826 4.350 0.000 0.000 0.285 288 T C -1.041 173.394 174.700 -0.441 0.000 0.991 288 T CA -0.362 61.361 62.100 -0.628 0.000 0.966 288 T CB 0.818 69.208 68.868 -0.797 0.000 0.962 288 T HN 0.508 nan 8.240 nan 0.000 0.438 289 c N 3.297 121.855 118.600 -0.070 0.000 2.408 289 c HA 0.776 5.346 4.570 0.000 0.000 0.321 289 c C 0.057 174.295 174.090 0.246 0.000 1.245 289 c CA -0.801 55.583 56.329 0.092 0.000 1.523 289 c CB 0.732 43.335 42.510 0.155 0.000 2.178 289 c HN 0.698 nan 8.230 nan 0.000 0.488 290 V N 2.644 122.694 119.914 0.227 0.000 2.495 290 V HA 0.640 4.760 4.120 0.000 0.000 0.298 290 V C 0.085 176.269 176.094 0.148 0.000 1.031 290 V CA -0.146 62.292 62.300 0.231 0.000 0.871 290 V CB 1.232 33.181 31.823 0.210 0.000 0.988 290 V HN 1.144 nan 8.190 nan 0.000 0.432 291 c N 3.206 121.866 118.600 0.100 0.000 3.277 291 c HA 0.739 5.309 4.570 0.000 0.000 0.367 291 c C -0.043 174.034 174.090 -0.022 0.000 1.949 291 c CA -1.014 55.357 56.329 0.070 0.000 1.428 291 c CB 1.961 44.576 42.510 0.174 0.000 2.409 291 c HN 0.922 nan 8.230 nan 0.000 0.460 292 R N 1.199 121.691 120.500 -0.014 0.000 2.439 292 R HA 0.391 4.731 4.340 0.000 0.000 0.310 292 R C -1.753 174.562 176.300 0.024 0.000 0.955 292 R CA -0.041 56.044 56.100 -0.025 0.000 0.853 292 R CB 0.969 31.247 30.300 -0.037 0.000 1.171 292 R HN 0.821 nan 8.270 nan 0.000 0.449 293 D N 3.038 123.444 120.400 0.010 0.000 2.396 293 D HA 0.044 4.684 4.640 0.000 0.000 0.225 293 D C 0.214 176.553 176.300 0.066 0.000 1.121 293 D CA -0.106 53.953 54.000 0.097 0.000 0.853 293 D CB 1.368 42.245 40.800 0.128 0.000 1.043 293 D HN 0.617 nan 8.370 nan 0.000 0.500 294 S N 2.732 118.466 115.700 0.057 0.000 2.572 294 S HA 0.064 4.534 4.470 0.000 0.000 0.228 294 S C 1.049 175.633 174.600 -0.026 0.000 0.963 294 S CA -0.735 57.478 58.200 0.021 0.000 0.939 294 S CB -0.054 63.194 63.200 0.080 0.000 0.804 294 S HN 0.586 nan 8.310 nan 0.000 0.480 295 W N 3.276 124.347 121.300 -0.383 0.000 3.203 295 W HA 0.295 4.955 4.660 0.000 0.000 0.255 295 W C 0.280 176.672 176.519 -0.212 0.000 0.959 295 W CA 1.250 58.333 57.345 -0.437 0.000 2.066 295 W CB -0.082 28.928 29.460 -0.750 0.000 1.143 295 W HN 0.549 nan 8.180 nan 0.000 0.595 296 H N -1.056 117.872 119.070 -0.237 0.000 3.083 296 H HA 0.580 5.136 4.556 0.000 0.000 0.217 296 H C -0.523 174.608 175.328 -0.329 0.000 1.397 296 H CA -1.059 54.753 56.048 -0.392 0.000 1.248 296 H CB -0.128 29.197 29.762 -0.729 0.000 2.199 296 H HN 0.116 nan 8.280 nan 0.000 0.521 297 G N -0.498 108.302 108.800 -0.001 0.000 2.744 297 G HA2 0.413 4.373 3.960 0.000 0.000 0.286 297 G HA3 0.413 4.373 3.960 0.000 0.000 0.286 297 G C -0.085 174.779 174.900 -0.061 0.000 1.497 297 G CA -0.566 44.512 45.100 -0.038 0.000 1.070 297 G HN 0.198 nan 8.290 nan 0.000 0.539 298 S N 0.900 116.507 115.700 -0.155 0.000 2.503 298 S HA 0.049 4.519 4.470 0.000 0.000 0.217 298 S C 1.264 175.813 174.600 -0.086 0.000 0.999 298 S CA -0.107 57.979 58.200 -0.191 0.000 0.914 298 S CB -0.044 62.889 63.200 -0.446 0.000 0.782 298 S HN 0.831 nan 8.310 nan 0.000 0.520 299 N N 1.316 120.005 118.700 -0.019 0.000 2.502 299 N HA 0.257 4.997 4.740 0.000 0.000 0.280 299 N C -0.692 174.881 175.510 0.106 0.000 1.223 299 N CA -0.584 52.531 53.050 0.108 0.000 0.966 299 N CB 0.613 39.199 38.487 0.165 0.000 1.203 299 N HN -0.024 nan 8.380 nan 0.000 0.565 300 R N -0.059 120.462 120.500 0.036 0.000 2.407 300 R HA 0.443 4.783 4.340 0.000 0.000 0.303 300 R C -2.174 173.936 176.300 -0.316 0.000 0.981 300 R CA -1.580 54.467 56.100 -0.088 0.000 0.905 300 R CB 1.565 31.822 30.300 -0.072 0.000 1.099 300 R HN 0.544 nan 8.270 nan 0.000 0.459 301 P HA 0.133 nan 4.420 nan 0.000 0.276 301 P C -0.818 176.267 177.300 -0.358 0.000 1.244 301 P CA -0.193 62.118 63.100 -1.315 0.000 0.801 301 P CB 0.783 31.472 31.700 -1.684 0.000 1.006 302 W N 0.333 121.511 121.300 -0.203 0.000 3.029 302 W HA 0.637 5.297 4.660 0.000 0.000 0.339 302 W C -2.304 174.414 176.519 0.332 0.000 1.198 302 W CA -1.281 56.149 57.345 0.141 0.000 1.148 302 W CB 0.960 30.491 29.460 0.119 0.000 1.451 302 W HN 0.002 nan 8.180 nan 0.000 0.564 303 V N 2.099 122.385 119.914 0.621 0.000 2.668 303 V HA 0.415 4.535 4.120 0.000 0.000 0.304 303 V C -0.167 176.222 176.094 0.491 0.000 1.071 303 V CA -0.730 61.844 62.300 0.457 0.000 0.894 303 V CB 1.035 32.930 31.823 0.120 0.000 1.008 303 V HN 0.648 nan 8.190 nan 0.000 0.425 304 S N 3.793 119.819 115.700 0.543 0.000 2.568 304 S HA 1.009 5.479 4.470 0.000 0.000 0.302 304 S C -0.880 173.845 174.600 0.210 0.000 1.082 304 S CA -0.697 57.585 58.200 0.137 0.000 1.009 304 S CB 2.300 65.554 63.200 0.090 0.000 1.069 304 S HN 1.217 nan 8.310 nan 0.000 0.500 305 F N -1.103 118.856 119.950 0.014 0.000 2.693 305 F HA 0.663 5.190 4.527 0.000 0.000 0.309 305 F C -0.701 175.030 175.800 -0.116 0.000 1.129 305 F CA -1.212 56.785 58.000 -0.004 0.000 0.948 305 F CB 0.384 39.395 39.000 0.019 0.000 1.315 305 F HN 0.590 nan 8.300 nan 0.000 0.447 309 N N 0.746 119.532 118.700 0.142 0.000 2.322 309 N HA 0.101 4.841 4.740 0.000 0.000 0.194 309 N C -0.024 175.546 175.510 0.100 0.000 1.126 309 N CA 0.392 53.510 53.050 0.114 0.000 0.845 309 N CB 0.538 39.068 38.487 0.071 0.000 0.976 309 N HN 0.124 nan 8.380 nan 0.000 0.475 310 L N 0.219 121.516 121.223 0.123 0.000 4.496 310 L HA -0.252 4.088 4.340 0.000 0.000 0.419 310 L C -0.386 176.557 176.870 0.121 0.000 1.139 310 L CA 0.740 55.598 54.840 0.030 0.000 0.975 310 L CB -2.156 39.865 42.059 -0.064 0.000 2.099 310 L HN 0.213 nan 8.230 nan 0.000 0.818 311 E N -0.047 120.234 120.200 0.136 0.000 2.257 311 E HA 0.423 4.773 4.350 0.000 0.000 0.278 311 E C -0.098 176.621 176.600 0.198 0.000 1.049 311 E CA -0.075 56.389 56.400 0.107 0.000 0.876 311 E CB 0.483 30.208 29.700 0.041 0.000 1.035 311 E HN 0.393 nan 8.360 nan 0.000 0.419 312 Y N 0.199 120.546 120.300 0.078 0.000 2.602 312 Y HA 0.590 5.140 4.550 0.000 0.000 0.342 312 Y C -0.528 175.452 175.900 0.132 0.000 1.029 312 Y CA -1.255 56.932 58.100 0.146 0.000 1.080 312 Y CB 1.273 39.795 38.460 0.102 0.000 1.284 312 Y HN 0.291 nan 8.280 nan 0.000 0.485 313 Q N 2.346 122.364 119.800 0.365 0.000 2.423 313 Q HA 0.718 5.058 4.340 0.000 0.000 0.278 313 Q C -1.131 175.039 176.000 0.284 0.000 1.097 313 Q CA -1.142 54.831 55.803 0.283 0.000 0.809 313 Q CB 3.498 32.461 28.738 0.375 0.000 1.391 313 Q HN 0.825 nan 8.270 nan 0.000 0.428 314 I N -2.838 117.723 120.570 -0.015 0.000 3.145 314 I HA 1.017 5.187 4.170 0.000 0.000 0.313 314 I C -0.225 175.414 176.117 -0.797 0.000 1.122 314 I CA -0.871 60.234 61.300 -0.325 0.000 0.987 314 I CB 2.453 40.537 38.000 0.141 0.000 1.236 314 I HN 0.692 nan 8.210 nan 0.000 0.453 315 G N 0.966 109.129 108.800 -1.063 0.000 2.320 315 G HA2 0.434 4.395 3.960 0.000 0.000 0.296 315 G HA3 0.434 4.395 3.960 0.000 0.000 0.296 315 G C -2.455 171.858 174.900 -0.979 0.000 1.306 315 G CA -0.639 43.962 45.100 -0.832 0.000 0.836 315 G HN 0.615 nan 8.290 nan 0.000 0.517 316 Y N -0.819 119.136 120.300 -0.575 0.000 2.621 316 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 316 Y C 0.875 176.691 175.900 -0.141 0.000 1.074 316 Y CA -0.926 56.951 58.100 -0.372 0.000 1.149 316 Y CB 1.667 39.897 38.460 -0.383 0.000 1.302 316 Y HN 0.442 nan 8.280 nan 0.000 0.501 317 I N 1.549 122.096 120.570 -0.039 0.000 2.471 317 I HA -0.040 4.130 4.170 0.000 0.000 0.286 317 I C 0.304 176.358 176.117 -0.106 0.000 1.079 317 I CA 0.094 61.246 61.300 -0.248 0.000 1.398 317 I CB 0.629 38.490 38.000 -0.232 0.000 1.403 317 I HN 0.780 nan 8.210 nan 0.000 0.530 318 c N 3.302 121.822 118.600 -0.133 0.000 2.464 318 c HA -0.058 4.512 4.570 0.000 0.000 0.278 318 c C 1.794 175.845 174.090 -0.065 0.000 1.375 318 c CA 0.058 56.351 56.329 -0.062 0.000 1.761 318 c CB -0.717 41.767 42.510 -0.044 0.000 1.944 318 c HN 0.865 nan 8.230 nan 0.000 0.509 319 S N 0.910 116.552 115.700 -0.097 0.000 2.561 319 S HA 0.202 4.672 4.470 0.000 0.000 0.294 319 S C 1.304 175.749 174.600 -0.258 0.000 1.294 319 S CA 0.537 58.649 58.200 -0.147 0.000 1.055 319 S CB 0.683 63.795 63.200 -0.147 0.000 0.819 319 S HN 0.608 nan 8.310 nan 0.000 0.503 320 G N 3.029 111.619 108.800 -0.350 0.000 2.848 320 G HA2 0.106 4.066 3.960 0.000 0.000 0.208 320 G HA3 0.106 4.066 3.960 0.000 0.000 0.208 320 G C 0.192 174.542 174.900 -0.918 0.000 1.152 320 G CA -0.022 44.654 45.100 -0.707 0.000 0.789 320 G HN 0.670 nan 8.290 nan 0.000 0.531 321 V N 2.523 122.133 119.914 -0.507 0.000 2.287 321 V HA 0.241 4.361 4.120 0.000 0.000 0.246 321 V C -0.158 175.732 176.094 -0.340 0.000 1.165 321 V CA -0.777 61.294 62.300 -0.382 0.000 1.088 321 V CB -0.952 30.723 31.823 -0.246 0.000 1.242 321 V HN 0.199 nan 8.190 nan 0.000 0.497 322 F N 2.188 122.084 119.950 -0.091 0.000 2.538 322 F HA 0.298 4.825 4.527 0.000 0.000 0.371 322 F C 1.641 177.366 175.800 -0.124 0.000 1.087 322 F CA 0.254 58.196 58.000 -0.096 0.000 1.250 322 F CB 0.797 39.751 39.000 -0.078 0.000 1.110 322 F HN 0.483 nan 8.300 nan 0.000 0.570 323 G N 1.203 110.042 108.800 0.065 0.000 2.838 323 G HA2 -0.061 3.899 3.960 0.000 0.000 0.210 323 G HA3 -0.061 3.899 3.960 0.000 0.000 0.210 323 G C 0.109 174.965 174.900 -0.072 0.000 1.153 323 G CA 0.056 45.117 45.100 -0.065 0.000 0.778 323 G HN 0.511 nan 8.290 nan 0.000 0.539 324 D N -0.169 120.217 120.400 -0.023 0.000 2.478 324 D HA 0.305 4.945 4.640 0.000 0.000 0.263 324 D C -0.766 175.519 176.300 -0.026 0.000 1.153 324 D CA -0.663 53.314 54.000 -0.038 0.000 1.038 324 D CB 1.048 41.825 40.800 -0.038 0.000 1.120 324 D HN 0.022 nan 8.370 nan 0.000 0.564 325 N N 0.608 119.294 118.700 -0.024 0.000 2.478 325 N HA 0.276 5.016 4.740 0.000 0.000 0.291 325 N C -2.994 172.517 175.510 0.001 0.000 1.090 325 N CA -1.243 51.810 53.050 0.004 0.000 0.911 325 N CB 2.193 40.701 38.487 0.035 0.000 1.546 325 N HN 0.026 nan 8.380 nan 0.000 0.500 326 P HA 0.328 nan 4.420 nan 0.000 0.275 326 P C -0.795 176.499 177.300 -0.010 0.000 1.270 326 P CA 0.008 63.129 63.100 0.035 0.000 0.791 326 P CB 0.632 32.365 31.700 0.056 0.000 1.089 327 R N -2.466 118.022 120.500 -0.021 0.000 2.741 327 R HA 0.605 4.945 4.340 0.000 0.000 0.276 327 R C -3.230 173.030 176.300 -0.067 0.000 1.028 327 R CA -1.881 54.171 56.100 -0.079 0.000 0.865 327 R CB 0.089 30.378 30.300 -0.019 0.000 1.268 327 R HN 0.099 nan 8.270 nan 0.000 0.475 328 P HA 0.232 nan 4.420 nan 0.000 0.279 328 P C -0.951 176.434 177.300 0.141 0.000 1.276 328 P CA -0.717 62.357 63.100 -0.045 0.000 0.801 328 P CB 0.456 32.063 31.700 -0.155 0.000 1.127 329 N N 0.574 119.352 118.700 0.130 0.000 2.416 329 N HA 0.030 4.770 4.740 0.000 0.000 0.246 329 N C -0.162 175.487 175.510 0.231 0.000 1.260 329 N CA 0.324 53.460 53.050 0.143 0.000 0.897 329 N CB -0.409 38.127 38.487 0.082 0.000 1.110 329 N HN 0.364 nan 8.380 nan 0.000 0.439 330 D N -0.254 120.216 120.400 0.115 0.000 2.449 330 D HA 0.379 5.019 4.640 0.000 0.000 0.236 330 D C 0.964 177.245 176.300 -0.031 0.000 1.149 330 D CA 0.693 54.662 54.000 -0.051 0.000 0.878 330 D CB 0.607 41.354 40.800 -0.088 0.000 1.198 330 D HN 0.601 nan 8.370 nan 0.000 0.446 331 G N 0.024 108.719 108.800 -0.177 0.000 2.474 331 G HA2 0.246 4.206 3.960 0.000 0.000 0.234 331 G HA3 0.246 4.206 3.960 0.000 0.000 0.234 331 G C -1.101 173.730 174.900 -0.114 0.000 1.204 331 G CA -0.614 44.456 45.100 -0.050 0.000 0.939 331 G HN 0.356 nan 8.290 nan 0.000 0.491 332 T N 1.149 115.704 114.554 0.003 0.000 2.761 332 T HA 0.550 4.900 4.350 0.000 0.000 0.296 332 T C 0.785 175.535 174.700 0.083 0.000 0.934 332 T CA 0.566 62.663 62.100 -0.006 0.000 1.091 332 T CB 0.918 69.788 68.868 0.003 0.000 0.896 332 T HN 0.907 nan 8.240 nan 0.000 0.515 340 P HA 0.214 nan 4.420 nan 0.000 0.258 340 P C 0.148 177.057 177.300 -0.651 0.000 1.187 340 P CA -0.081 62.334 63.100 -1.141 0.000 0.767 340 P CB 0.699 31.808 31.700 -0.985 0.000 0.770 341 V N 4.671 124.304 119.914 -0.468 0.000 2.370 341 V HA 0.052 4.172 4.120 0.000 0.000 0.257 341 V C 1.175 177.051 176.094 -0.363 0.000 1.064 341 V CA 0.059 62.136 62.300 -0.373 0.000 0.975 341 V CB -0.352 31.250 31.823 -0.368 0.000 1.067 341 V HN 0.631 nan 8.190 nan 0.000 0.485 345 G N 0.040 108.786 108.800 -0.090 0.000 4.362 345 G HA2 0.277 4.237 3.960 0.000 0.000 0.220 345 G HA3 0.277 4.237 3.960 0.000 0.000 0.220 345 G C 1.087 175.988 174.900 0.001 0.000 0.795 345 G CA 0.535 45.591 45.100 -0.073 0.000 0.920 345 G HN 0.918 nan 8.290 nan 0.000 0.715 346 A N 0.204 123.045 122.820 0.035 0.000 1.892 346 A HA 0.050 4.370 4.320 0.000 0.000 0.218 346 A C 1.990 179.675 177.584 0.169 0.000 1.188 346 A CA 2.453 54.547 52.037 0.095 0.000 0.631 346 A CB -0.448 18.607 19.000 0.091 0.000 0.822 346 A HN 0.940 nan 8.150 nan 0.000 0.447 347 Y N -0.914 119.395 120.300 0.016 0.000 2.382 347 Y HA 0.389 4.939 4.550 0.000 0.000 0.292 347 Y C 1.254 177.180 175.900 0.044 0.000 1.151 347 Y CA 1.041 59.159 58.100 0.031 0.000 1.198 347 Y CB -0.369 38.112 38.460 0.035 0.000 1.195 347 Y HN 0.815 nan 8.280 nan 0.000 0.530 348 G N 0.652 109.353 108.800 -0.165 0.000 2.796 348 G HA2 0.045 4.005 3.960 0.000 0.000 0.571 348 G HA3 0.045 4.005 3.960 0.000 0.000 0.571 348 G C -1.522 173.179 174.900 -0.332 0.000 1.370 348 G CA -0.388 44.591 45.100 -0.202 0.000 0.856 348 G HN 1.007 nan 8.290 nan 0.000 0.538 349 V N -0.141 119.656 119.914 -0.194 0.000 3.077 349 V HA 0.690 4.810 4.120 0.000 0.000 0.299 349 V C 0.230 176.175 176.094 -0.248 0.000 1.276 349 V CA -0.117 62.082 62.300 -0.169 0.000 0.993 349 V CB 1.868 33.685 31.823 -0.010 0.000 1.076 349 V HN 1.317 nan 8.190 nan 0.000 0.434 350 K N 2.995 123.039 120.400 -0.594 0.000 2.448 350 K HA 0.585 4.905 4.320 0.000 0.000 0.278 350 K C 0.032 176.519 176.600 -0.189 0.000 1.009 350 K CA 0.914 56.898 56.287 -0.505 0.000 0.995 350 K CB 0.783 32.751 32.500 -0.887 0.000 0.917 350 K HN 1.053 nan 8.250 nan 0.000 0.481 351 G N 2.326 111.080 108.800 -0.078 0.000 2.749 351 G HA2 0.651 4.611 3.960 0.000 0.000 0.300 351 G HA3 0.651 4.611 3.960 0.000 0.000 0.300 351 G C -1.627 173.318 174.900 0.075 0.000 1.352 351 G CA -0.894 44.212 45.100 0.011 0.000 0.789 351 G HN 0.641 nan 8.290 nan 0.000 0.509 352 F N -1.876 117.990 119.950 -0.139 0.000 2.685 352 F HA 0.906 5.433 4.527 0.000 0.000 0.315 352 F C -0.564 175.130 175.800 -0.176 0.000 1.126 352 F CA -1.404 56.486 58.000 -0.183 0.000 0.950 352 F CB 1.712 40.527 39.000 -0.308 0.000 1.360 352 F HN 0.594 nan 8.300 nan 0.000 0.469 353 S N 0.129 115.730 115.700 -0.164 0.000 2.547 353 S HA 0.665 5.135 4.470 0.000 0.000 0.270 353 S C -1.916 172.655 174.600 -0.049 0.000 1.150 353 S CA -0.692 57.413 58.200 -0.158 0.000 0.850 353 S CB 1.440 64.658 63.200 0.030 0.000 1.118 353 S HN 0.568 nan 8.310 nan 0.000 0.461 354 F N 2.015 122.198 119.950 0.389 0.000 2.482 354 F HA 0.535 5.062 4.527 0.000 0.000 0.331 354 F C 0.231 176.210 175.800 0.297 0.000 1.115 354 F CA -0.749 57.420 58.000 0.282 0.000 0.955 354 F CB 1.531 40.728 39.000 0.328 0.000 1.136 354 F HN 0.368 nan 8.300 nan 0.000 0.452 355 K N 3.663 124.167 120.400 0.174 0.000 2.211 355 K HA 0.429 4.749 4.320 0.000 0.000 0.275 355 K C -2.041 174.451 176.600 -0.180 0.000 1.024 355 K CA -0.361 55.805 56.287 -0.202 0.000 0.887 355 K CB 0.637 32.496 32.500 -1.068 0.000 1.084 355 K HN 0.630 nan 8.250 nan 0.000 0.463 356 Y N 3.904 124.247 120.300 0.073 0.000 2.363 356 Y HA 0.294 4.844 4.550 0.000 0.000 0.325 356 Y C 0.976 176.914 175.900 0.063 0.000 0.984 356 Y CA 0.236 58.402 58.100 0.111 0.000 1.248 356 Y CB 1.819 40.433 38.460 0.257 0.000 1.116 356 Y HN 1.041 nan 8.280 nan 0.000 0.470 357 G N 2.858 111.696 108.800 0.063 0.000 2.665 357 G HA2 -0.422 3.539 3.960 0.000 0.000 0.326 357 G HA3 -0.422 3.539 3.960 0.000 0.000 0.326 357 G C 0.911 175.781 174.900 -0.049 0.000 1.231 357 G CA 0.949 46.057 45.100 0.013 0.000 0.992 357 G HN 0.594 nan 8.290 nan 0.000 0.549 358 N N 2.606 121.323 118.700 0.028 0.000 2.230 358 N HA 0.281 5.021 4.740 0.000 0.000 0.202 358 N C 0.883 176.429 175.510 0.060 0.000 1.119 358 N CA 0.968 54.054 53.050 0.059 0.000 0.851 358 N CB 0.564 39.091 38.487 0.066 0.000 0.990 358 N HN 0.791 nan 8.380 nan 0.000 0.497 359 G N 0.151 108.966 108.800 0.025 0.000 2.437 359 G HA2 0.535 4.495 3.960 0.000 0.000 0.319 359 G HA3 0.535 4.495 3.960 0.000 0.000 0.319 359 G C -0.388 174.549 174.900 0.061 0.000 1.158 359 G CA -0.326 44.658 45.100 -0.194 0.000 0.899 359 G HN -0.045 nan 8.290 nan 0.000 0.502 360 V N -1.927 117.952 119.914 -0.058 0.000 2.709 360 V HA 0.544 4.665 4.120 0.000 0.000 0.308 360 V C -1.212 175.097 176.094 0.359 0.000 1.062 360 V CA -1.424 61.054 62.300 0.297 0.000 0.901 360 V CB 1.743 33.744 31.823 0.296 0.000 1.003 360 V HN 0.749 nan 8.190 nan 0.000 0.425 361 W N 3.536 125.221 121.300 0.643 0.000 2.358 361 W HA 0.706 5.366 4.660 0.000 0.000 0.307 361 W C -0.188 176.442 176.519 0.184 0.000 1.203 361 W CA -0.209 57.467 57.345 0.551 0.000 1.279 361 W CB 1.192 31.118 29.460 0.776 0.000 1.264 361 W HN 0.466 nan 8.180 nan 0.000 0.474 362 I N 4.179 124.888 120.570 0.231 0.000 2.378 362 I HA 0.428 4.598 4.170 0.000 0.000 0.291 362 I C 0.769 176.661 176.117 -0.375 0.000 0.992 362 I CA -0.680 60.532 61.300 -0.146 0.000 1.154 362 I CB 1.221 39.119 38.000 -0.170 0.000 1.315 362 I HN 0.433 nan 8.210 nan 0.000 0.448 363 G N 6.212 114.516 108.800 -0.826 0.000 2.343 363 G HA2 0.739 4.700 3.960 0.000 0.000 0.319 363 G HA3 0.739 4.700 3.960 0.000 0.000 0.319 363 G C -0.698 173.696 174.900 -0.845 0.000 1.126 363 G CA -0.489 44.067 45.100 -0.905 0.000 0.889 363 G HN 0.769 nan 8.290 nan 0.000 0.457 364 R N 0.129 119.941 120.500 -1.146 0.000 2.734 364 R HA 0.660 5.000 4.340 0.000 0.000 0.271 364 R C -0.128 175.630 176.300 -0.903 0.000 1.021 364 R CA -0.790 54.834 56.100 -0.794 0.000 0.893 364 R CB 0.505 30.544 30.300 -0.433 0.000 1.244 364 R HN 0.554 nan 8.270 nan 0.000 0.464 365 T N -0.814 113.526 114.554 -0.356 0.000 2.802 365 T HA 0.158 4.508 4.350 0.000 0.000 0.305 365 T C 0.727 175.349 174.700 -0.131 0.000 1.053 365 T CA -0.410 61.624 62.100 -0.109 0.000 1.058 365 T CB 1.036 69.942 68.868 0.064 0.000 0.988 365 T HN 0.719 nan 8.240 nan 0.000 0.539 366 K N 0.298 120.677 120.400 -0.036 0.000 2.137 366 K HA 0.104 4.424 4.320 0.000 0.000 0.202 366 K C 1.438 178.035 176.600 -0.005 0.000 1.052 366 K CA 0.278 56.545 56.287 -0.032 0.000 0.961 366 K CB 0.026 32.528 32.500 0.003 0.000 0.741 366 K HN 0.597 nan 8.250 nan 0.000 0.452 367 S N -0.374 115.342 115.700 0.028 0.000 2.592 367 S HA 0.038 4.508 4.470 0.000 0.000 0.271 367 S C 0.929 175.554 174.600 0.041 0.000 1.326 367 S CA -0.304 57.920 58.200 0.041 0.000 1.024 367 S CB 1.287 64.528 63.200 0.069 0.000 0.921 367 S HN 0.100 nan 8.310 nan 0.000 0.527 368 T N 2.978 117.557 114.554 0.043 0.000 3.051 368 T HA 0.132 4.482 4.350 0.000 0.000 0.255 368 T C 1.216 175.946 174.700 0.051 0.000 1.085 368 T CA 0.393 62.519 62.100 0.042 0.000 1.109 368 T CB -0.147 68.744 68.868 0.039 0.000 0.921 368 T HN 0.586 nan 8.240 nan 0.000 0.488 369 N N 0.894 119.634 118.700 0.068 0.000 2.463 369 N HA 0.132 4.872 4.740 0.000 0.000 0.183 369 N C 0.565 176.147 175.510 0.118 0.000 1.064 369 N CA 0.215 53.314 53.050 0.082 0.000 0.879 369 N CB 0.626 39.159 38.487 0.076 0.000 1.148 369 N HN 0.417 nan 8.380 nan 0.000 0.451 370 S N -0.485 115.301 115.700 0.142 0.000 2.697 370 S HA 0.520 4.990 4.470 0.000 0.000 0.289 370 S C -0.503 174.232 174.600 0.224 0.000 1.149 370 S CA -0.925 57.397 58.200 0.203 0.000 0.850 370 S CB 2.049 65.418 63.200 0.282 0.000 1.151 370 S HN -0.047 nan 8.310 nan 0.000 0.491 371 R N 1.295 121.963 120.500 0.281 0.000 3.710 371 R HA 0.450 4.790 4.340 0.000 0.000 0.201 371 R C -0.666 175.873 176.300 0.398 0.000 1.641 371 R CA -0.021 56.259 56.100 0.299 0.000 1.390 371 R CB -0.100 30.365 30.300 0.275 0.000 1.341 371 R HN 0.513 nan 8.270 nan 0.000 0.728 372 S N 0.561 116.434 115.700 0.288 0.000 2.521 372 S HA 0.750 5.220 4.470 0.000 0.000 0.295 372 S C 0.102 174.793 174.600 0.151 0.000 1.098 372 S CA -0.417 57.900 58.200 0.196 0.000 0.999 372 S CB 2.131 65.359 63.200 0.046 0.000 1.034 372 S HN 0.785 nan 8.310 nan 0.000 0.483 373 G N 1.227 110.115 108.800 0.147 0.000 2.880 373 G HA2 -0.010 3.950 3.960 0.000 0.000 0.617 373 G HA3 -0.010 3.950 3.960 0.000 0.000 0.617 373 G C -1.122 173.958 174.900 0.299 0.000 1.493 373 G CA -0.393 44.805 45.100 0.164 0.000 0.916 373 G HN 0.851 nan 8.290 nan 0.000 0.553 374 F N 0.497 120.506 119.950 0.098 0.000 2.665 374 F HA 0.637 5.164 4.527 0.000 0.000 0.308 374 F C -0.514 175.320 175.800 0.057 0.000 1.112 374 F CA 0.060 58.114 58.000 0.089 0.000 0.972 374 F CB 1.862 40.956 39.000 0.158 0.000 1.295 374 F HN 1.071 nan 8.300 nan 0.000 0.440 375 E N 4.768 124.761 120.200 -0.346 0.000 2.390 375 E HA 0.465 4.815 4.350 0.000 0.000 0.280 375 E C -2.022 174.399 176.600 -0.298 0.000 0.992 375 E CA -1.156 55.147 56.400 -0.162 0.000 0.790 375 E CB 2.225 31.847 29.700 -0.130 0.000 1.248 375 E HN 0.400 nan 8.360 nan 0.000 0.447 376 M N 2.653 122.204 119.600 -0.081 0.000 2.268 376 M HA 0.523 5.004 4.480 0.000 0.000 0.344 376 M C -0.708 175.729 176.300 0.228 0.000 1.106 376 M CA -0.677 54.617 55.300 -0.009 0.000 1.010 376 M CB 0.780 33.346 32.600 -0.058 0.000 1.649 376 M HN 0.620 nan 8.290 nan 0.000 0.443 377 I N 2.212 122.903 120.570 0.202 0.000 2.582 377 I HA 0.402 4.572 4.170 0.000 0.000 0.292 377 I C -1.136 174.995 176.117 0.024 0.000 1.066 377 I CA -0.608 60.696 61.300 0.007 0.000 1.053 377 I CB 2.622 40.371 38.000 -0.417 0.000 1.241 377 I HN 0.716 nan 8.210 nan 0.000 0.421 378 W N 7.241 128.278 121.300 -0.438 0.000 2.318 378 W HA 0.358 5.018 4.660 0.000 0.000 0.315 378 W C -1.437 174.899 176.519 -0.306 0.000 1.033 378 W CA -0.427 56.439 57.345 -0.798 0.000 1.275 378 W CB 1.390 29.975 29.460 -1.458 0.000 1.250 378 W HN 0.460 nan 8.180 nan 0.000 0.421 379 D N 9.319 129.251 120.400 -0.781 0.000 2.460 379 D HA 0.336 4.976 4.640 0.000 0.000 0.232 379 D C -2.291 173.321 176.300 -1.146 0.000 1.079 379 D CA -2.179 51.404 54.000 -0.694 0.000 0.864 379 D CB 1.822 42.433 40.800 -0.316 0.000 1.048 379 D HN 0.054 nan 8.370 nan 0.000 0.523 380 P HA 0.143 nan 4.420 nan 0.000 0.274 380 P C -0.350 176.687 177.300 -0.438 0.000 1.246 380 P CA -0.346 62.181 63.100 -0.955 0.000 0.795 380 P CB 0.368 31.782 31.700 -0.476 0.000 1.006 381 N N -0.238 118.325 118.700 -0.228 0.000 2.650 381 N HA -0.174 4.566 4.740 0.000 0.000 0.272 381 N C 0.783 176.220 175.510 -0.123 0.000 1.058 381 N CA 1.361 54.343 53.050 -0.112 0.000 0.765 381 N CB -1.727 36.706 38.487 -0.090 0.000 0.902 381 N HN 0.840 nan 8.380 nan 0.000 0.551 382 G N -1.641 107.105 108.800 -0.090 0.000 2.529 382 G HA2 -0.041 3.919 3.960 0.000 0.000 0.174 382 G HA3 -0.041 3.919 3.960 0.000 0.000 0.174 382 G C 0.714 175.628 174.900 0.024 0.000 1.373 382 G CA 0.070 45.116 45.100 -0.089 0.000 0.820 382 G HN 0.420 nan 8.290 nan 0.000 0.962 383 W N 2.890 124.130 121.300 -0.101 0.000 2.476 383 W HA -0.004 4.656 4.660 0.000 0.000 0.281 383 W C 1.683 178.205 176.519 0.006 0.000 1.230 383 W CA 2.093 59.407 57.345 -0.052 0.000 1.287 383 W CB 0.227 29.639 29.460 -0.081 0.000 1.108 383 W HN 0.238 nan 8.180 nan 0.000 0.567 384 T N -2.598 112.062 114.554 0.176 0.000 2.971 384 T HA 0.142 4.492 4.350 0.000 0.000 0.252 384 T C 0.300 175.028 174.700 0.047 0.000 1.022 384 T CA -0.034 62.139 62.100 0.122 0.000 0.980 384 T CB 0.499 69.467 68.868 0.167 0.000 1.044 384 T HN -0.222 nan 8.240 nan 0.000 0.501 385 E N 1.390 121.598 120.200 0.013 0.000 2.249 385 E HA 0.455 4.805 4.350 0.000 0.000 0.263 385 E C -0.051 176.523 176.600 -0.044 0.000 0.950 385 E CA -0.561 55.829 56.400 -0.017 0.000 0.827 385 E CB 1.630 31.312 29.700 -0.030 0.000 1.220 385 E HN 0.067 nan 8.360 nan 0.000 0.411 386 T N -0.595 113.931 114.554 -0.048 0.000 3.086 386 T HA 0.005 4.355 4.350 0.000 0.000 0.250 386 T C -0.160 174.486 174.700 -0.090 0.000 1.074 386 T CA -0.192 61.869 62.100 -0.065 0.000 0.988 386 T CB -0.397 68.445 68.868 -0.044 0.000 0.988 386 T HN 0.485 nan 8.240 nan 0.000 0.530 387 D N 2.055 122.403 120.400 -0.086 0.000 2.658 387 D HA -0.031 4.609 4.640 0.000 0.000 0.230 387 D C 0.980 177.207 176.300 -0.123 0.000 1.118 387 D CA 0.186 54.128 54.000 -0.097 0.000 0.848 387 D CB 0.507 41.249 40.800 -0.097 0.000 1.160 387 D HN 0.193 nan 8.370 nan 0.000 0.497 388 S N 0.710 116.335 115.700 -0.125 0.000 2.710 388 S HA 0.122 4.592 4.470 0.000 0.000 0.224 388 S C 0.333 174.899 174.600 -0.057 0.000 0.948 388 S CA -0.311 57.806 58.200 -0.139 0.000 0.949 388 S CB -0.661 62.448 63.200 -0.153 0.000 0.778 388 S HN 0.597 nan 8.310 nan 0.000 0.498 389 S N 1.108 116.759 115.700 -0.083 0.000 2.537 389 S HA 0.837 5.307 4.470 0.000 0.000 0.301 389 S C -0.568 173.972 174.600 -0.099 0.000 1.092 389 S CA -0.976 57.132 58.200 -0.152 0.000 1.048 389 S CB 0.887 63.966 63.200 -0.202 0.000 1.053 389 S HN 0.569 nan 8.310 nan 0.000 0.501 390 F N -0.859 118.996 119.950 -0.159 0.000 2.643 390 F HA 0.778 5.305 4.527 0.000 0.000 0.314 390 F C 0.680 176.396 175.800 -0.141 0.000 1.096 390 F CA -1.122 56.757 58.000 -0.203 0.000 0.953 390 F CB 1.006 39.893 39.000 -0.189 0.000 1.345 390 F HN 0.429 nan 8.300 nan 0.000 0.468 391 S N 0.017 115.743 115.700 0.044 0.000 2.412 391 S HA 0.307 4.777 4.470 0.000 0.000 0.223 391 S C 0.363 175.098 174.600 0.226 0.000 1.048 391 S CA 0.527 58.768 58.200 0.069 0.000 0.954 391 S CB 0.285 63.566 63.200 0.134 0.000 0.840 391 S HN 0.404 nan 8.310 nan 0.000 0.503 395 Q N 3.893 123.871 119.800 0.296 0.000 2.327 395 Q HA 0.247 4.587 4.340 0.000 0.000 0.270 395 Q C -1.161 174.979 176.000 0.235 0.000 1.022 395 Q CA -0.710 55.270 55.803 0.296 0.000 0.773 395 Q CB 1.293 30.265 28.738 0.389 0.000 1.251 395 Q HN 0.487 nan 8.270 nan 0.000 0.457 396 D N 4.097 124.636 120.400 0.231 0.000 2.425 396 D HA 0.074 4.714 4.640 0.000 0.000 0.247 396 D C 0.336 176.824 176.300 0.312 0.000 1.147 396 D CA 0.191 54.324 54.000 0.220 0.000 0.879 396 D CB 1.256 42.174 40.800 0.195 0.000 1.179 396 D HN 0.545 nan 8.370 nan 0.000 0.456 397 I N 1.576 122.339 120.570 0.321 0.000 3.565 397 I HA 0.039 4.209 4.170 0.000 0.000 0.287 397 I C 0.121 176.535 176.117 0.495 0.000 1.193 397 I CA 0.575 62.137 61.300 0.436 0.000 1.402 397 I CB 0.638 38.844 38.000 0.343 0.000 1.284 397 I HN 0.136 nan 8.210 nan 0.000 0.454 398 V N 0.868 121.002 119.914 0.367 0.000 2.733 398 V HA 0.727 4.847 4.120 0.000 0.000 0.306 398 V C -0.172 176.013 176.094 0.151 0.000 1.084 398 V CA -1.405 61.053 62.300 0.262 0.000 0.905 398 V CB 1.505 33.512 31.823 0.305 0.000 1.010 398 V HN 0.156 nan 8.190 nan 0.000 0.424 399 A N 3.846 126.695 122.820 0.049 0.000 2.483 399 A HA 0.441 4.761 4.320 0.000 0.000 0.238 399 A C 1.153 178.740 177.584 0.004 0.000 1.070 399 A CA 0.009 52.051 52.037 0.008 0.000 0.770 399 A CB -0.067 18.901 19.000 -0.054 0.000 1.008 399 A HN 0.879 nan 8.150 nan 0.000 0.497 400 I N 1.154 121.721 120.570 -0.006 0.000 2.530 400 I HA -0.234 3.936 4.170 0.000 0.000 0.257 400 I C 2.252 178.313 176.117 -0.095 0.000 1.179 400 I CA 1.762 63.047 61.300 -0.024 0.000 1.440 400 I CB -0.816 37.173 38.000 -0.018 0.000 1.087 400 I HN 0.810 nan 8.210 nan 0.000 0.440 401 T N -3.048 111.438 114.554 -0.113 0.000 3.085 401 T HA 0.053 4.403 4.350 0.000 0.000 0.263 401 T C 0.594 175.111 174.700 -0.305 0.000 1.127 401 T CA 0.274 62.262 62.100 -0.186 0.000 1.103 401 T CB -0.236 68.551 68.868 -0.134 0.000 0.921 401 T HN 0.192 nan 8.240 nan 0.000 0.510 402 D N 0.110 120.368 120.400 -0.238 0.000 2.342 402 D HA 0.287 4.927 4.640 0.000 0.000 0.243 402 D C -0.777 175.424 176.300 -0.166 0.000 1.019 402 D CA -0.707 53.138 54.000 -0.258 0.000 0.864 402 D CB 1.286 42.039 40.800 -0.078 0.000 1.315 402 D HN 0.371 nan 8.370 nan 0.000 0.468 403 W N 1.329 122.675 121.300 0.077 0.000 2.181 403 W HA 0.143 4.803 4.660 0.000 0.000 0.335 403 W C 1.399 177.996 176.519 0.131 0.000 1.310 403 W CA -0.258 57.142 57.345 0.092 0.000 1.226 403 W CB 0.557 30.056 29.460 0.065 0.000 1.155 403 W HN 0.296 nan 8.180 nan 0.000 0.565 404 S N 1.552 117.519 115.700 0.445 0.000 3.986 404 S HA 0.978 5.448 4.470 0.000 0.000 0.228 404 S C 0.233 175.033 174.600 0.333 0.000 1.044 404 S CA -0.189 58.228 58.200 0.362 0.000 1.556 404 S CB 1.316 64.753 63.200 0.396 0.000 1.056 404 S HN 0.891 nan 8.310 nan 0.000 0.715 405 G N -0.647 108.361 108.800 0.347 0.000 2.564 405 G HA2 0.326 4.286 3.960 0.000 0.000 0.139 405 G HA3 0.326 4.286 3.960 0.000 0.000 0.139 405 G C -1.590 173.601 174.900 0.484 0.000 1.147 405 G CA -0.741 44.571 45.100 0.354 0.000 1.031 405 G HN 0.505 nan 8.290 nan 0.000 0.482 406 Y N 1.524 121.996 120.300 0.287 0.000 2.546 406 Y HA 0.481 5.031 4.550 0.000 0.000 0.351 406 Y C 1.327 177.399 175.900 0.287 0.000 1.266 406 Y CA -0.090 58.206 58.100 0.327 0.000 1.487 406 Y CB 0.734 39.478 38.460 0.472 0.000 1.365 406 Y HN 0.826 nan 8.280 nan 0.000 0.642 407 S N -0.839 114.956 115.700 0.159 0.000 2.570 407 S HA 0.910 5.380 4.470 0.000 0.000 0.270 407 S C -0.565 173.530 174.600 -0.842 0.000 1.149 407 S CA -0.463 57.521 58.200 -0.360 0.000 0.837 407 S CB 2.059 65.324 63.200 0.109 0.000 1.124 407 S HN 1.022 nan 8.310 nan 0.000 0.465 408 G N 0.440 108.203 108.800 -1.729 0.000 2.677 408 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 408 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 408 G C -0.748 173.533 174.900 -1.031 0.000 1.435 408 G CA -0.340 44.110 45.100 -1.084 0.000 0.826 408 G HN 1.346 nan 8.290 nan 0.000 0.491 409 S N -0.770 114.661 115.700 -0.449 0.000 2.601 409 S HA 0.830 5.300 4.470 0.000 0.000 0.271 409 S C -0.402 174.372 174.600 0.290 0.000 1.305 409 S CA -0.382 57.672 58.200 -0.244 0.000 1.022 409 S CB 0.870 63.988 63.200 -0.136 0.000 0.940 409 S HN 1.636 nan 8.310 nan 0.000 0.525 410 F N -0.428 119.663 119.950 0.235 0.000 2.645 410 F HA 0.875 5.402 4.527 0.000 0.000 0.310 410 F C -0.931 175.025 175.800 0.260 0.000 1.102 410 F CA -1.226 56.966 58.000 0.320 0.000 0.952 410 F CB 0.619 39.867 39.000 0.413 0.000 1.326 410 F HN 0.521 nan 8.300 nan 0.000 0.456 411 V N 1.258 121.344 119.914 0.285 0.000 4.665 411 V HA 0.596 4.716 4.120 0.000 0.000 0.293 411 V C 0.288 176.470 176.094 0.147 0.000 1.444 411 V CA 0.065 62.428 62.300 0.105 0.000 0.868 411 V CB 1.471 33.408 31.823 0.190 0.000 1.311 411 V HN 1.424 nan 8.190 nan 0.000 0.455 412 L N -0.930 120.334 121.223 0.068 0.000 2.346 412 L HA -0.197 4.143 4.340 0.000 0.000 0.468 412 L C 1.170 178.061 176.870 0.036 0.000 0.714 412 L CA 2.752 57.623 54.840 0.051 0.000 3.079 412 L CB -1.748 40.344 42.059 0.055 0.000 0.758 412 L HN 0.676 nan 8.230 nan 0.000 0.731 413 T N -0.773 113.799 114.554 0.030 0.000 3.039 413 T HA 0.453 4.803 4.350 0.000 0.000 0.250 413 T C 1.432 176.138 174.700 0.011 0.000 1.052 413 T CA 1.373 63.483 62.100 0.017 0.000 1.125 413 T CB 0.268 69.138 68.868 0.003 0.000 0.908 413 T HN 1.365 nan 8.240 nan 0.000 0.473 414 G N 0.956 109.764 108.800 0.013 0.000 2.205 414 G HA2 -0.206 3.754 3.960 0.000 0.000 0.261 414 G HA3 -0.206 3.754 3.960 0.000 0.000 0.261 414 G C 0.074 174.974 174.900 0.001 0.000 0.980 414 G CA 0.073 45.178 45.100 0.009 0.000 0.632 414 G HN 0.384 nan 8.290 nan 0.000 0.533 415 L N 1.544 122.763 121.223 -0.005 0.000 2.475 415 L HA 0.428 4.768 4.340 0.000 0.000 0.250 415 L C 1.436 178.300 176.870 -0.010 0.000 1.224 415 L CA 0.686 55.518 54.840 -0.014 0.000 0.821 415 L CB 0.592 42.635 42.059 -0.028 0.000 1.141 415 L HN 0.366 nan 8.230 nan 0.000 0.494 416 D N -1.435 118.956 120.400 -0.014 0.000 2.388 416 D HA 0.141 4.781 4.640 0.000 0.000 0.221 416 D C -0.013 176.280 176.300 -0.011 0.000 1.133 416 D CA -0.250 53.745 54.000 -0.009 0.000 0.831 416 D CB -0.214 40.580 40.800 -0.010 0.000 0.962 416 D HN 0.454 nan 8.370 nan 0.000 0.502 417 c N -1.828 116.762 118.600 -0.017 0.000 3.336 417 c HA 0.703 5.273 4.570 0.000 0.000 0.339 417 c C -0.593 173.481 174.090 -0.026 0.000 1.468 417 c CA -1.341 54.976 56.329 -0.021 0.000 1.287 417 c CB 0.545 43.038 42.510 -0.029 0.000 1.682 417 c HN 0.107 nan 8.230 nan 0.000 0.451 418 I N 2.171 122.722 120.570 -0.032 0.000 2.307 418 I HA 0.391 4.561 4.170 0.000 0.000 0.289 418 I C 0.531 176.593 176.117 -0.091 0.000 1.021 418 I CA -0.086 61.195 61.300 -0.032 0.000 1.224 418 I CB 0.746 38.749 38.000 0.005 0.000 1.376 418 I HN 0.714 nan 8.210 nan 0.000 0.470 419 R N 9.582 130.017 120.500 -0.109 0.000 2.316 419 R HA 0.324 4.664 4.340 0.000 0.000 0.314 419 R C -2.454 173.682 176.300 -0.274 0.000 1.069 419 R CA -1.224 54.762 56.100 -0.189 0.000 0.959 419 R CB 0.761 30.956 30.300 -0.176 0.000 0.987 419 R HN 0.256 nan 8.270 nan 0.000 0.446 420 P HA 0.168 nan 4.420 nan 0.000 0.286 420 P C -0.824 176.250 177.300 -0.378 0.000 1.269 420 P CA -0.406 62.303 63.100 -0.652 0.000 0.787 420 P CB 1.132 32.092 31.700 -1.233 0.000 0.920 421 c N 3.684 122.058 118.600 -0.375 0.000 3.044 421 c HA 0.841 5.411 4.570 0.000 0.000 0.315 421 c C -0.345 173.572 174.090 -0.288 0.000 1.320 421 c CA -0.349 55.702 56.329 -0.463 0.000 1.582 421 c CB 1.361 43.005 42.510 -1.443 0.000 2.039 421 c HN 0.721 nan 8.230 nan 0.000 0.466 422 F N -0.141 119.620 119.950 -0.315 0.000 2.668 422 F HA 0.861 5.388 4.527 0.000 0.000 0.309 422 F C -1.354 174.533 175.800 0.145 0.000 1.117 422 F CA -1.158 56.620 58.000 -0.369 0.000 0.951 422 F CB 0.891 39.249 39.000 -1.069 0.000 1.323 422 F HN 0.835 nan 8.300 nan 0.000 0.451 423 W N 1.558 123.009 121.300 0.251 0.000 2.799 423 W HA 0.874 5.534 4.660 0.000 0.000 0.349 423 W C -2.273 174.376 176.519 0.217 0.000 1.100 423 W CA -1.576 55.880 57.345 0.185 0.000 1.174 423 W CB 1.058 30.637 29.460 0.199 0.000 1.427 423 W HN 0.544 nan 8.180 nan 0.000 0.547 424 V N 1.283 121.515 119.914 0.530 0.000 2.709 424 V HA 0.223 4.343 4.120 0.000 0.000 0.308 424 V C -0.335 176.044 176.094 0.475 0.000 1.062 424 V CA -0.830 61.661 62.300 0.318 0.000 0.901 424 V CB 1.782 33.566 31.823 -0.064 0.000 1.003 424 V HN 0.624 nan 8.190 nan 0.000 0.425 425 E N 4.392 124.904 120.200 0.521 0.000 2.174 425 E HA 0.473 4.823 4.350 0.000 0.000 0.282 425 E C -1.373 175.387 176.600 0.267 0.000 0.992 425 E CA -0.566 56.057 56.400 0.372 0.000 0.803 425 E CB 1.143 31.086 29.700 0.405 0.000 1.090 425 E HN 0.631 nan 8.360 nan 0.000 0.396 426 L N 6.888 128.235 121.223 0.207 0.000 2.297 426 L HA 0.406 4.746 4.340 0.000 0.000 0.277 426 L C -0.036 176.934 176.870 0.167 0.000 1.040 426 L CA -0.568 54.398 54.840 0.211 0.000 0.867 426 L CB 0.531 42.714 42.059 0.206 0.000 1.244 426 L HN 0.496 nan 8.230 nan 0.000 0.433 427 I N 4.161 124.820 120.570 0.148 0.000 2.416 427 I HA 0.260 4.430 4.170 0.000 0.000 0.288 427 I C 0.214 176.311 176.117 -0.034 0.000 1.051 427 I CA -0.231 61.095 61.300 0.044 0.000 1.375 427 I CB 0.422 38.417 38.000 -0.009 0.000 1.407 427 I HN 0.514 nan 8.210 nan 0.000 0.516 428 R N 4.457 124.924 120.500 -0.055 0.000 2.803 428 R HA 0.808 5.148 4.340 0.000 0.000 0.276 428 R C 0.222 176.256 176.300 -0.444 0.000 0.978 428 R CA -0.496 55.492 56.100 -0.186 0.000 0.939 428 R CB 1.641 31.943 30.300 0.003 0.000 1.179 428 R HN 0.902 nan 8.270 nan 0.000 0.472 429 G N 1.583 109.974 108.800 -0.682 0.000 2.418 429 G HA2 -0.210 3.750 3.960 0.000 0.000 0.206 429 G HA3 -0.210 3.750 3.960 0.000 0.000 0.206 429 G C -0.862 173.676 174.900 -0.603 0.000 1.202 429 G CA -0.769 43.772 45.100 -0.932 0.000 1.061 429 G HN 0.481 nan 8.290 nan 0.000 0.563 430 R N 1.369 121.573 120.500 -0.493 0.000 2.594 430 R HA 0.411 4.752 4.340 0.000 0.000 0.272 430 R C -1.313 174.831 176.300 -0.260 0.000 1.074 430 R CA -0.589 55.319 56.100 -0.320 0.000 1.105 430 R CB 0.855 31.017 30.300 -0.229 0.000 1.008 430 R HN 0.340 nan 8.270 nan 0.000 0.472 431 P HA 0.018 nan 4.420 nan 0.000 0.239 431 P C 0.216 177.378 177.300 -0.230 0.000 1.188 431 P CA 0.589 63.577 63.100 -0.187 0.000 0.794 431 P CB 0.437 32.064 31.700 -0.121 0.000 0.937 432 K N 0.386 120.569 120.400 -0.361 0.000 2.148 432 K HA 0.011 4.331 4.320 0.000 0.000 0.204 432 K C 0.909 177.335 176.600 -0.290 0.000 1.050 432 K CA 1.008 57.039 56.287 -0.426 0.000 0.942 432 K CB -0.018 31.869 32.500 -1.022 0.000 0.724 432 K HN 0.438 nan 8.250 nan 0.000 0.446 436 T N -0.998 113.388 114.554 -0.280 0.000 2.888 436 T HA 0.742 5.092 4.350 0.000 0.000 0.288 436 T C 1.154 175.712 174.700 -0.237 0.000 1.063 436 T CA -0.826 61.070 62.100 -0.341 0.000 1.010 436 T CB 1.016 69.297 68.868 -0.978 0.000 1.214 436 T HN 0.770 nan 8.240 nan 0.000 0.533 437 I N -2.152 118.380 120.570 -0.062 0.000 3.793 437 I HA 0.399 4.569 4.170 0.000 0.000 0.315 437 I C 0.185 176.355 176.117 0.088 0.000 1.275 437 I CA -0.748 60.576 61.300 0.041 0.000 1.214 437 I CB -0.118 37.964 38.000 0.137 0.000 1.018 437 I HN 0.602 nan 8.210 nan 0.000 0.439 438 W N 0.821 122.087 121.300 -0.056 0.000 3.017 438 W HA 0.730 5.390 4.660 0.000 0.000 0.341 438 W C -1.358 175.109 176.519 -0.086 0.000 1.180 438 W CA -1.062 56.248 57.345 -0.059 0.000 1.097 438 W CB 0.648 30.074 29.460 -0.057 0.000 1.468 438 W HN -0.323 nan 8.180 nan 0.000 0.584 439 T N 1.502 116.210 114.554 0.257 0.000 2.971 439 T HA 0.483 4.833 4.350 0.000 0.000 0.304 439 T C -1.206 173.666 174.700 0.287 0.000 1.038 439 T CA -0.257 61.901 62.100 0.095 0.000 1.007 439 T CB 2.101 70.952 68.868 -0.028 0.000 1.055 439 T HN 0.560 nan 8.240 nan 0.000 0.451 440 S N 0.722 116.592 115.700 0.282 0.000 2.643 440 S HA 0.887 5.357 4.470 0.000 0.000 0.270 440 S C -1.199 173.482 174.600 0.134 0.000 1.166 440 S CA -0.446 57.883 58.200 0.215 0.000 0.815 440 S CB 1.708 65.045 63.200 0.228 0.000 1.139 440 S HN 1.118 nan 8.310 nan 0.000 0.472 441 G N 0.692 109.538 108.800 0.077 0.000 2.667 441 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 441 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 441 G C -1.073 173.848 174.900 0.034 0.000 1.377 441 G CA -0.281 44.856 45.100 0.062 0.000 0.964 441 G HN 0.632 nan 8.290 nan 0.000 0.493 442 S N -0.809 114.928 115.700 0.062 0.000 2.730 442 S HA 0.841 5.311 4.470 0.000 0.000 0.284 442 S C 0.338 174.969 174.600 0.051 0.000 1.153 442 S CA -0.333 57.891 58.200 0.039 0.000 0.995 442 S CB 1.392 64.638 63.200 0.075 0.000 1.058 442 S HN 1.304 nan 8.310 nan 0.000 0.552 443 S N 0.511 116.227 115.700 0.027 0.000 2.570 443 S HA 0.796 5.266 4.470 0.000 0.000 0.286 443 S C -0.721 173.913 174.600 0.057 0.000 1.099 443 S CA -0.906 57.333 58.200 0.065 0.000 0.913 443 S CB 0.871 64.072 63.200 0.001 0.000 1.085 443 S HN 0.712 nan 8.310 nan 0.000 0.480 444 I N -0.594 120.040 120.570 0.107 0.000 3.002 444 I HA 0.926 5.096 4.170 0.000 0.000 0.310 444 I C -0.569 175.557 176.117 0.014 0.000 1.087 444 I CA -0.980 60.318 61.300 -0.003 0.000 1.017 444 I CB 2.253 40.279 38.000 0.043 0.000 1.226 444 I HN 0.889 nan 8.210 nan 0.000 0.443 445 S N 1.811 117.367 115.700 -0.241 0.000 2.579 445 S HA 0.820 5.290 4.470 0.000 0.000 0.272 445 S C -1.358 172.920 174.600 -0.538 0.000 1.141 445 S CA -0.606 57.529 58.200 -0.110 0.000 0.843 445 S CB 1.815 65.165 63.200 0.250 0.000 1.122 445 S HN 0.572 nan 8.310 nan 0.000 0.468 446 F N -0.379 119.319 119.950 -0.420 0.000 2.599 446 F HA 0.748 5.275 4.527 0.000 0.000 0.311 446 F C -0.050 175.634 175.800 -0.194 0.000 1.076 446 F CA -0.897 56.912 58.000 -0.319 0.000 0.937 446 F CB 1.750 40.480 39.000 -0.450 0.000 1.282 446 F HN 0.828 nan 8.300 nan 0.000 0.460 447 c N 0.867 119.539 118.600 0.120 0.000 2.614 447 c HA 0.655 5.225 4.570 0.000 0.000 0.320 447 c C 1.599 175.677 174.090 -0.019 0.000 1.200 447 c CA -0.121 56.184 56.329 -0.040 0.000 1.700 447 c CB 1.240 43.572 42.510 -0.297 0.000 2.275 447 c HN 1.075 nan 8.230 nan 0.000 0.492 448 G N 1.096 109.746 108.800 -0.250 0.000 2.988 448 G HA2 0.041 4.001 3.960 0.000 0.000 0.204 448 G HA3 0.041 4.001 3.960 0.000 0.000 0.204 448 G C 0.349 174.886 174.900 -0.604 0.000 1.378 448 G CA 1.711 46.415 45.100 -0.661 0.000 0.781 448 G HN 1.401 nan 8.290 nan 0.000 0.738 449 V N -0.432 119.245 119.914 -0.395 0.000 3.345 449 V HA -0.148 3.972 4.120 0.000 0.000 0.481 449 V C 0.607 176.523 176.094 -0.297 0.000 0.682 449 V CA 0.430 62.560 62.300 -0.284 0.000 2.024 449 V CB -0.493 31.209 31.823 -0.201 0.000 2.475 449 V HN 0.774 nan 8.190 nan 0.000 0.501 450 N N 1.127 119.703 118.700 -0.206 0.000 2.325 450 N HA 0.090 4.830 4.740 0.000 0.000 0.182 450 N C 0.917 176.351 175.510 -0.127 0.000 1.088 450 N CA 0.867 53.810 53.050 -0.178 0.000 0.879 450 N CB 0.417 38.820 38.487 -0.141 0.000 0.983 450 N HN 1.005 nan 8.380 nan 0.000 0.471 451 S N -1.145 114.493 115.700 -0.104 0.000 2.552 451 S HA 0.271 4.741 4.470 0.000 0.000 0.271 451 S C 0.100 174.668 174.600 -0.053 0.000 1.168 451 S CA -0.697 57.464 58.200 -0.064 0.000 1.026 451 S CB 0.750 63.924 63.200 -0.043 0.000 1.120 451 S HN -0.017 nan 8.310 nan 0.000 0.514 452 D N 0.516 120.904 120.400 -0.020 0.000 2.312 452 D HA 0.625 5.265 4.640 0.000 0.000 0.248 452 D C 0.029 176.347 176.300 0.031 0.000 1.086 452 D CA 0.184 54.186 54.000 0.004 0.000 0.948 452 D CB 1.642 42.451 40.800 0.015 0.000 1.162 452 D HN 0.806 nan 8.370 nan 0.000 0.446 453 T N -2.455 112.138 114.554 0.065 0.000 2.754 453 T HA 0.699 5.050 4.350 0.000 0.000 0.296 453 T C -0.435 174.362 174.700 0.161 0.000 1.205 453 T CA -0.753 61.421 62.100 0.124 0.000 1.009 453 T CB 0.999 69.950 68.868 0.138 0.000 1.368 453 T HN 0.301 nan 8.240 nan 0.000 0.509 454 V N -2.534 117.525 119.914 0.242 0.000 3.147 454 V HA 0.977 5.097 4.120 0.000 0.000 0.306 454 V C 0.161 176.484 176.094 0.381 0.000 1.209 454 V CA -0.647 61.800 62.300 0.245 0.000 1.023 454 V CB 1.373 33.291 31.823 0.158 0.000 1.059 454 V HN 1.457 nan 8.190 nan 0.000 0.435 455 G N 0.335 109.331 108.800 0.326 0.000 2.425 455 G HA2 0.630 4.591 3.960 0.000 0.000 0.302 455 G HA3 0.630 4.591 3.960 0.000 0.000 0.302 455 G C -1.425 173.701 174.900 0.377 0.000 1.159 455 G CA -0.235 45.100 45.100 0.392 0.000 0.865 455 G HN 1.125 nan 8.290 nan 0.000 0.515 456 W N -0.426 120.894 121.300 0.034 0.000 2.822 456 W HA 0.610 5.270 4.660 0.000 0.000 0.438 456 W C -0.995 175.370 176.519 -0.257 0.000 1.022 456 W CA -0.872 56.282 57.345 -0.317 0.000 1.242 456 W CB 1.081 30.019 29.460 -0.871 0.000 1.445 456 W HN 0.669 nan 8.180 nan 0.000 0.621 457 S N 1.844 117.091 115.700 -0.755 0.000 2.707 457 S HA 0.481 4.951 4.470 0.000 0.000 0.312 457 S C -1.396 172.803 174.600 -0.669 0.000 1.116 457 S CA -0.433 57.480 58.200 -0.477 0.000 1.078 457 S CB 0.117 63.076 63.200 -0.402 0.000 0.997 457 S HN 0.314 nan 8.310 nan 0.000 0.477 458 W N 6.672 127.957 121.300 -0.025 0.000 2.024 458 W HA 0.295 4.956 4.660 0.000 0.000 0.318 458 W C -2.624 173.916 176.519 0.037 0.000 0.817 458 W CA -1.921 55.422 57.345 -0.004 0.000 1.745 458 W CB 0.445 30.004 29.460 0.165 0.000 1.940 458 W HN 0.513 nan 8.180 nan 0.000 0.346 459 P HA 0.044 nan 4.420 nan 0.000 0.277 459 P C 0.793 178.175 177.300 0.137 0.000 1.271 459 P CA 0.059 63.230 63.100 0.118 0.000 0.795 459 P CB 1.440 33.154 31.700 0.024 0.000 1.101 460 D N -0.242 120.249 120.400 0.152 0.000 2.092 460 D HA -0.114 4.526 4.640 0.000 0.000 0.193 460 D C 1.429 177.808 176.300 0.131 0.000 0.994 460 D CA 2.739 56.831 54.000 0.153 0.000 0.828 460 D CB -0.683 40.227 40.800 0.183 0.000 0.963 460 D HN 0.635 nan 8.370 nan 0.000 0.450 461 G N -0.780 108.093 108.800 0.122 0.000 2.213 461 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 461 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 461 G C 0.466 175.448 174.900 0.136 0.000 0.991 461 G CA 0.510 45.672 45.100 0.102 0.000 0.629 461 G HN 0.796 nan 8.290 nan 0.000 0.517 462 A N 0.502 123.433 122.820 0.185 0.000 2.386 462 A HA 0.612 4.932 4.320 0.000 0.000 0.248 462 A C 0.472 178.215 177.584 0.265 0.000 1.082 462 A CA 0.719 52.915 52.037 0.264 0.000 0.789 462 A CB 0.199 19.409 19.000 0.350 0.000 1.025 462 A HN 1.214 nan 8.150 nan 0.000 0.490 463 E N 2.269 122.659 120.200 0.316 0.000 2.129 463 E HA 0.579 4.930 4.350 0.000 0.000 0.268 463 E C -1.049 175.780 176.600 0.381 0.000 0.900 463 E CA -0.607 55.953 56.400 0.267 0.000 0.755 463 E CB 0.820 30.625 29.700 0.175 0.000 1.117 463 E HN 0.514 nan 8.360 nan 0.000 0.410 464 L N 3.024 124.418 121.223 0.285 0.000 2.400 464 L HA 0.589 4.929 4.340 0.000 0.000 0.264 464 L C -1.505 175.484 176.870 0.198 0.000 1.061 464 L CA -2.304 52.700 54.840 0.274 0.000 0.799 464 L CB 0.151 42.256 42.059 0.076 0.000 1.240 464 L HN 0.590 nan 8.230 nan 0.000 0.461 465 P HA 0.299 nan 4.420 nan 0.000 0.275 465 P C -0.975 176.621 177.300 0.492 0.000 1.266 465 P CA -0.311 62.936 63.100 0.245 0.000 0.793 465 P CB 0.686 32.481 31.700 0.158 0.000 1.074 466 F N -0.723 119.397 119.950 0.284 0.000 2.403 466 F HA 0.176 4.703 4.527 0.000 0.000 0.326 466 F C 2.121 178.000 175.800 0.131 0.000 1.099 466 F CA -1.023 57.096 58.000 0.198 0.000 1.036 466 F CB -0.621 38.489 39.000 0.183 0.000 1.336 466 F HN 0.223 nan 8.300 nan 0.000 0.497 467 T N 1.107 115.784 114.554 0.205 0.000 2.918 467 T HA -0.042 4.308 4.350 0.000 0.000 0.271 467 T C 0.794 175.576 174.700 0.137 0.000 1.104 467 T CA 1.102 63.267 62.100 0.108 0.000 1.114 467 T CB -0.607 68.272 68.868 0.019 0.000 0.855 467 T HN 0.386 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.697 120.570 0.211 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.422 61.300 0.204 0.000 1.566 468 I CB 0.000 38.100 38.000 0.166 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494