REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hu0_1_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 DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.052 176.094 -0.070 0.000 1.182 83 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 83 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 84 K N 3.013 123.390 120.400 -0.039 0.000 2.527 84 K HA 0.229 4.550 4.320 0.000 0.000 0.278 84 K C -0.313 176.285 176.600 -0.003 0.000 0.981 84 K CA -0.304 55.969 56.287 -0.023 0.000 1.009 84 K CB 0.386 32.883 32.500 -0.005 0.000 0.895 84 K HN 0.393 nan 8.250 nan 0.000 0.493 85 L N 3.095 124.326 121.223 0.013 0.000 2.369 85 L HA 0.124 4.464 4.340 0.000 0.000 0.279 85 L C -0.094 176.805 176.870 0.049 0.000 1.108 85 L CA 0.517 55.381 54.840 0.040 0.000 0.852 85 L CB 0.119 42.215 42.059 0.062 0.000 1.169 85 L HN 0.723 nan 8.230 nan 0.000 0.452 86 A N 3.407 126.253 122.820 0.043 0.000 2.354 86 A HA 0.595 4.915 4.320 0.000 0.000 0.269 86 A C 0.893 178.507 177.584 0.049 0.000 1.109 86 A CA 0.147 52.209 52.037 0.042 0.000 0.800 86 A CB 0.429 19.447 19.000 0.031 0.000 1.045 86 A HN 0.877 nan 8.150 nan 0.000 0.489 87 G N 0.477 109.307 108.800 0.052 0.000 4.044 87 G HA2 0.126 4.086 3.960 0.000 0.000 0.297 87 G HA3 0.126 4.086 3.960 0.000 0.000 0.297 87 G C 0.488 175.404 174.900 0.027 0.000 1.101 87 G CA 0.274 45.404 45.100 0.050 0.000 0.884 87 G HN 0.927 nan 8.290 nan 0.000 0.538 88 N N -0.162 118.551 118.700 0.021 0.000 2.416 88 N HA -0.027 4.713 4.740 0.000 0.000 0.177 88 N C 1.507 177.017 175.510 0.001 0.000 1.036 88 N CA 0.374 53.429 53.050 0.009 0.000 0.901 88 N CB 0.087 38.580 38.487 0.010 0.000 0.976 88 N HN 0.257 nan 8.380 nan 0.000 0.444 89 S N -0.069 115.634 115.700 0.005 0.000 2.641 89 S HA 0.341 4.811 4.470 0.000 0.000 0.261 89 S C 0.093 174.688 174.600 -0.008 0.000 1.257 89 S CA -0.720 57.479 58.200 -0.003 0.000 0.983 89 S CB 1.430 64.629 63.200 -0.002 0.000 0.990 89 S HN 0.084 nan 8.310 nan 0.000 0.572 90 S N -0.113 115.576 115.700 -0.018 0.000 2.664 90 S HA 0.510 4.980 4.470 0.000 0.000 0.304 90 S C -0.221 174.352 174.600 -0.045 0.000 1.099 90 S CA -0.831 57.350 58.200 -0.031 0.000 1.003 90 S CB 0.580 63.761 63.200 -0.032 0.000 1.092 90 S HN 0.629 nan 8.310 nan 0.000 0.525 91 L N 1.916 123.088 121.223 -0.086 0.000 2.578 91 L HA 0.037 4.377 4.340 0.000 0.000 0.279 91 L C 0.161 177.004 176.870 -0.045 0.000 1.227 91 L CA -0.381 54.380 54.840 -0.132 0.000 0.900 91 L CB -0.297 41.557 42.059 -0.342 0.000 1.144 91 L HN 0.682 nan 8.230 nan 0.000 0.496 92 c N 4.470 123.029 118.600 -0.068 0.000 2.679 92 c HA 0.165 4.735 4.570 0.000 0.000 0.417 92 c C -1.555 172.529 174.090 -0.009 0.000 1.302 92 c CA -1.064 55.230 56.329 -0.059 0.000 1.973 92 c CB -0.630 41.802 42.510 -0.129 0.000 2.715 92 c HN 0.541 nan 8.230 nan 0.000 0.628 93 P HA 0.450 nan 4.420 nan 0.000 0.280 93 P C -0.613 176.512 177.300 -0.292 0.000 1.244 93 P CA 0.325 63.341 63.100 -0.139 0.000 0.784 93 P CB 0.597 32.235 31.700 -0.104 0.000 0.913 94 I N -0.502 119.787 120.570 -0.469 0.000 3.264 94 I HA 0.515 4.685 4.170 0.000 0.000 0.315 94 I C 0.074 175.909 176.117 -0.471 0.000 1.154 94 I CA -1.032 59.949 61.300 -0.532 0.000 0.962 94 I CB 2.238 39.718 38.000 -0.866 0.000 1.265 94 I HN 0.033 nan 8.210 nan 0.000 0.463 95 N N 0.171 118.615 118.700 -0.427 0.000 2.166 95 N HA 0.355 5.095 4.740 0.000 0.000 0.222 95 N C 0.157 175.538 175.510 -0.215 0.000 1.282 95 N CA 0.431 53.341 53.050 -0.234 0.000 0.890 95 N CB 2.176 40.572 38.487 -0.152 0.000 1.114 95 N HN 0.941 nan 8.380 nan 0.000 0.494 96 G N -0.225 108.244 108.800 -0.553 0.000 2.570 96 G HA2 0.487 4.447 3.960 0.000 0.000 0.310 96 G HA3 0.487 4.447 3.960 0.000 0.000 0.310 96 G C -2.231 172.111 174.900 -0.931 0.000 1.266 96 G CA -0.705 44.052 45.100 -0.572 0.000 0.825 96 G HN 0.064 nan 8.290 nan 0.000 0.483 97 W N 0.124 121.392 121.300 -0.054 0.000 2.781 97 W HA 0.722 5.382 4.660 0.000 0.000 0.333 97 W C 0.090 176.726 176.519 0.195 0.000 1.047 97 W CA -0.662 56.707 57.345 0.039 0.000 1.236 97 W CB 2.240 31.763 29.460 0.105 0.000 1.394 97 W HN 0.761 nan 8.180 nan 0.000 0.466 98 A N 2.437 125.458 122.820 0.335 0.000 2.306 98 A HA 0.737 5.058 4.320 0.000 0.000 0.314 98 A C -0.124 177.544 177.584 0.139 0.000 1.164 98 A CA -0.823 51.359 52.037 0.242 0.000 0.822 98 A CB 0.421 19.481 19.000 0.099 0.000 1.130 98 A HN 0.800 nan 8.150 nan 0.000 0.496 99 V N 0.835 120.670 119.914 -0.132 0.000 2.599 99 V HA 0.048 4.169 4.120 0.000 0.000 0.300 99 V C 0.587 176.459 176.094 -0.371 0.000 1.034 99 V CA 0.506 62.346 62.300 -0.767 0.000 1.115 99 V CB -0.543 30.755 31.823 -0.875 0.000 0.934 99 V HN 0.929 nan 8.190 nan 0.000 0.485 100 Y N 3.293 123.243 120.300 -0.583 0.000 2.607 100 Y HA 0.371 4.921 4.550 0.000 0.000 0.276 100 Y C 1.168 176.922 175.900 -0.244 0.000 1.117 100 Y CA 0.538 58.471 58.100 -0.279 0.000 1.273 100 Y CB 0.675 39.053 38.460 -0.136 0.000 1.282 100 Y HN 0.981 nan 8.280 nan 0.000 0.514 101 S N 0.041 115.537 115.700 -0.341 0.000 2.552 101 S HA 0.476 4.946 4.470 0.000 0.000 0.272 101 S C -1.559 172.897 174.600 -0.241 0.000 1.150 101 S CA -1.026 56.993 58.200 -0.302 0.000 0.849 101 S CB 2.264 65.308 63.200 -0.260 0.000 1.113 101 S HN 0.181 nan 8.310 nan 0.000 0.458 102 K N 1.018 121.321 120.400 -0.160 0.000 2.588 102 K HA 0.329 4.649 4.320 0.000 0.000 0.250 102 K C -0.847 175.722 176.600 -0.052 0.000 0.972 102 K CA -0.418 55.821 56.287 -0.080 0.000 0.821 102 K CB 1.244 33.717 32.500 -0.044 0.000 1.249 102 K HN 0.749 nan 8.250 nan 0.000 0.442 103 D N 2.916 123.293 120.400 -0.038 0.000 2.346 103 D HA -0.047 4.593 4.640 0.000 0.000 0.206 103 D C -0.148 176.135 176.300 -0.028 0.000 1.001 103 D CA 0.260 54.227 54.000 -0.054 0.000 0.871 103 D CB -0.296 40.451 40.800 -0.088 0.000 0.943 103 D HN 0.817 nan 8.370 nan 0.000 0.518 104 N N -0.260 118.445 118.700 0.009 0.000 2.714 104 N HA -0.262 4.478 4.740 0.000 0.000 0.250 104 N C 0.817 176.339 175.510 0.020 0.000 1.117 104 N CA 0.528 53.598 53.050 0.033 0.000 0.719 104 N CB -1.050 37.456 38.487 0.033 0.000 1.081 104 N HN 0.354 nan 8.380 nan 0.000 0.557 105 S N -0.047 115.649 115.700 -0.008 0.000 2.365 105 S HA -0.214 4.256 4.470 0.000 0.000 0.225 105 S C 1.593 176.196 174.600 0.006 0.000 1.039 105 S CA 1.470 59.647 58.200 -0.038 0.000 1.033 105 S CB -0.306 62.839 63.200 -0.093 0.000 0.887 105 S HN 0.458 nan 8.310 nan 0.000 0.447 106 I N 1.645 122.249 120.570 0.057 0.000 2.353 106 I HA -0.102 4.068 4.170 0.000 0.000 0.248 106 I C 3.046 179.307 176.117 0.241 0.000 1.119 106 I CA 1.058 62.434 61.300 0.126 0.000 1.417 106 I CB -0.339 37.760 38.000 0.165 0.000 1.078 106 I HN 0.201 nan 8.210 nan 0.000 0.421 107 R N 0.957 121.565 120.500 0.180 0.000 2.083 107 R HA -0.125 4.215 4.340 0.000 0.000 0.237 107 R C 2.336 178.668 176.300 0.054 0.000 1.137 107 R CA 1.502 57.686 56.100 0.141 0.000 0.951 107 R CB -0.392 29.970 30.300 0.103 0.000 0.851 107 R HN 0.313 nan 8.270 nan 0.000 0.434 108 I N -0.087 120.499 120.570 0.027 0.000 2.286 108 I HA -0.173 3.997 4.170 0.000 0.000 0.248 108 I C 2.338 178.436 176.117 -0.031 0.000 1.115 108 I CA 1.418 62.709 61.300 -0.014 0.000 1.392 108 I CB -0.470 37.514 38.000 -0.027 0.000 1.065 108 I HN 0.341 nan 8.210 nan 0.000 0.418 109 G N -0.645 108.153 108.800 -0.003 0.000 2.650 109 G HA2 -0.192 3.768 3.960 0.000 0.000 0.214 109 G HA3 -0.192 3.768 3.960 0.000 0.000 0.214 109 G C 1.667 176.560 174.900 -0.011 0.000 1.136 109 G CA 0.722 45.809 45.100 -0.021 0.000 0.789 109 G HN 0.354 nan 8.290 nan 0.000 0.536 110 S N 0.081 115.739 115.700 -0.070 0.000 2.374 110 S HA -0.165 4.306 4.470 0.000 0.000 0.227 110 S C 2.130 176.572 174.600 -0.262 0.000 1.037 110 S CA 2.233 60.168 58.200 -0.442 0.000 1.024 110 S CB -0.153 62.652 63.200 -0.659 0.000 0.861 110 S HN 0.582 nan 8.310 nan 0.000 0.456 111 K N -0.740 119.564 120.400 -0.161 0.000 2.424 111 K HA 0.259 4.579 4.320 0.000 0.000 0.198 111 K C 1.032 177.584 176.600 -0.080 0.000 1.190 111 K CA 0.487 56.706 56.287 -0.115 0.000 0.935 111 K CB -0.036 32.405 32.500 -0.098 0.000 1.087 111 K HN 0.326 nan 8.250 nan 0.000 0.524 112 G N 0.721 109.477 108.800 -0.073 0.000 2.616 112 G HA2 0.071 4.031 3.960 0.000 0.000 0.268 112 G HA3 0.071 4.031 3.960 0.000 0.000 0.268 112 G C -0.868 173.976 174.900 -0.093 0.000 1.213 112 G CA -0.435 44.629 45.100 -0.060 0.000 0.926 112 G HN 0.226 nan 8.290 nan 0.000 0.523 113 D N 0.435 120.771 120.400 -0.106 0.000 2.563 113 D HA 0.289 4.929 4.640 0.000 0.000 0.222 113 D C 0.031 176.105 176.300 -0.376 0.000 1.145 113 D CA 0.093 53.958 54.000 -0.226 0.000 1.001 113 D CB 0.875 41.569 40.800 -0.176 0.000 1.049 113 D HN -0.023 nan 8.370 nan 0.000 0.515 114 V N 1.882 121.628 119.914 -0.280 0.000 2.532 114 V HA 0.349 4.469 4.120 0.000 0.000 0.295 114 V C 0.443 176.385 176.094 -0.253 0.000 1.041 114 V CA -0.820 61.310 62.300 -0.283 0.000 0.926 114 V CB 1.315 33.037 31.823 -0.168 0.000 0.992 114 V HN 0.227 nan 8.190 nan 0.000 0.457 115 F N 2.435 122.261 119.950 -0.207 0.000 2.418 115 F HA 0.318 4.845 4.527 0.000 0.000 0.341 115 F C 0.518 176.226 175.800 -0.153 0.000 1.120 115 F CA 0.000 57.908 58.000 -0.154 0.000 1.232 115 F CB 1.396 40.332 39.000 -0.106 0.000 1.175 115 F HN 0.325 nan 8.300 nan 0.000 0.569 116 V N 6.627 126.631 119.914 0.151 0.000 2.488 116 V HA 0.529 4.649 4.120 0.000 0.000 0.277 116 V C -0.333 175.807 176.094 0.077 0.000 1.046 116 V CA -0.201 62.128 62.300 0.049 0.000 0.986 116 V CB 0.317 32.169 31.823 0.048 0.000 0.989 116 V HN 0.640 nan 8.190 nan 0.000 0.475 117 I N 4.837 125.429 120.570 0.037 0.000 3.354 117 I HA 0.850 5.020 4.170 0.000 0.000 0.316 117 I C -1.038 175.102 176.117 0.039 0.000 1.182 117 I CA -1.258 60.062 61.300 0.033 0.000 0.942 117 I CB 2.450 40.400 38.000 -0.084 0.000 1.299 117 I HN 0.478 nan 8.210 nan 0.000 0.473 118 R N 1.441 121.972 120.500 0.051 0.000 2.739 118 R HA 0.292 4.632 4.340 0.000 0.000 0.271 118 R C -1.318 175.015 176.300 0.056 0.000 1.010 118 R CA -0.374 55.739 56.100 0.023 0.000 0.897 118 R CB 1.493 31.792 30.300 -0.002 0.000 1.236 118 R HN 0.926 nan 8.270 nan 0.000 0.466 119 E N 0.544 120.771 120.200 0.045 0.000 2.272 119 E HA -0.154 4.196 4.350 0.000 0.000 0.160 119 E C -2.053 174.572 176.600 0.041 0.000 1.627 119 E CA 0.147 56.641 56.400 0.157 0.000 0.641 119 E CB -0.982 28.896 29.700 0.296 0.000 1.060 119 E HN 0.186 nan 8.360 nan 0.000 0.324 120 P HA 0.109 nan 4.420 nan 0.000 0.247 120 P C -0.526 176.290 177.300 -0.806 0.000 1.756 120 P CA -0.287 62.639 63.100 -0.291 0.000 1.117 120 P CB -0.676 30.913 31.700 -0.184 0.000 1.869 121 F N 1.985 121.422 119.950 -0.855 0.000 2.378 121 F HA 0.634 5.161 4.527 0.000 0.000 0.325 121 F C -0.148 175.292 175.800 -0.600 0.000 1.097 121 F CA -1.556 55.639 58.000 -1.343 0.000 1.079 121 F CB 0.524 39.157 39.000 -0.613 0.000 1.240 121 F HN -0.040 nan 8.300 nan 0.000 0.519 122 I N 1.673 122.010 120.570 -0.389 0.000 2.607 122 I HA 0.501 4.671 4.170 0.000 0.000 0.305 122 I C -0.231 175.907 176.117 0.034 0.000 0.995 122 I CA -0.703 60.418 61.300 -0.299 0.000 1.148 122 I CB 1.909 39.404 38.000 -0.840 0.000 1.323 122 I HN 0.772 nan 8.210 nan 0.000 0.461 123 S N 3.423 119.255 115.700 0.221 0.000 2.533 123 S HA 0.601 5.071 4.470 0.000 0.000 0.271 123 S C -1.183 173.780 174.600 0.603 0.000 1.143 123 S CA -0.476 58.012 58.200 0.480 0.000 0.891 123 S CB 1.185 64.739 63.200 0.591 0.000 1.105 123 S HN 0.680 nan 8.310 nan 0.000 0.468 124 c N 2.598 121.504 118.600 0.510 0.000 2.595 124 c HA 0.939 5.509 4.570 0.000 0.000 0.338 124 c C 0.981 175.132 174.090 0.103 0.000 1.219 124 c CA -0.577 55.981 56.329 0.383 0.000 1.811 124 c CB 1.235 43.925 42.510 0.299 0.000 2.313 124 c HN 1.002 nan 8.230 nan 0.000 0.499 125 S N 0.271 115.904 115.700 -0.112 0.000 2.667 125 S HA 0.351 4.821 4.470 0.000 0.000 0.292 125 S C 0.786 175.280 174.600 -0.177 0.000 1.108 125 S CA -0.134 57.714 58.200 -0.586 0.000 0.992 125 S CB 0.058 62.683 63.200 -0.958 0.000 1.269 125 S HN 0.918 nan 8.310 nan 0.000 0.528 126 H N -0.062 118.795 119.070 -0.356 0.000 2.547 126 H HA 0.397 4.953 4.556 0.000 0.000 0.266 126 H C 0.985 176.262 175.328 -0.084 0.000 0.988 126 H CA 0.350 56.321 56.048 -0.128 0.000 1.147 126 H CB -0.488 29.233 29.762 -0.067 0.000 1.365 126 H HN 0.481 nan 8.280 nan 0.000 0.589 127 L N -0.304 120.667 121.223 -0.420 0.000 2.885 127 L HA 0.250 4.590 4.340 0.000 0.000 0.251 127 L C 0.268 177.063 176.870 -0.126 0.000 1.071 127 L CA 0.129 54.764 54.840 -0.342 0.000 0.956 127 L CB 0.718 42.478 42.059 -0.498 0.000 1.483 127 L HN 0.236 nan 8.230 nan 0.000 0.525 128 E N -1.220 118.949 120.200 -0.052 0.000 2.458 128 E HA 0.509 4.859 4.350 0.000 0.000 0.278 128 E C -1.625 175.061 176.600 0.142 0.000 1.004 128 E CA -0.868 55.560 56.400 0.046 0.000 0.823 128 E CB 2.197 31.924 29.700 0.045 0.000 1.396 128 E HN -0.126 nan 8.360 nan 0.000 0.463 129 c N 0.239 118.930 118.600 0.151 0.000 2.561 129 c HA 0.720 5.290 4.570 0.000 0.000 0.319 129 c C -0.503 173.639 174.090 0.088 0.000 1.198 129 c CA -0.529 55.917 56.329 0.196 0.000 1.665 129 c CB 1.138 43.778 42.510 0.217 0.000 2.258 129 c HN 0.631 nan 8.230 nan 0.000 0.493 130 R N 0.422 120.956 120.500 0.057 0.000 2.837 130 R HA 0.647 4.987 4.340 0.000 0.000 0.271 130 R C -1.085 175.050 176.300 -0.275 0.000 0.993 130 R CA -0.494 55.481 56.100 -0.208 0.000 0.931 130 R CB 2.026 32.033 30.300 -0.488 0.000 1.206 130 R HN 0.634 nan 8.270 nan 0.000 0.474 131 T N 2.487 116.814 114.554 -0.377 0.000 2.749 131 T HA 0.434 4.784 4.350 0.000 0.000 0.287 131 T C -0.761 173.631 174.700 -0.512 0.000 0.970 131 T CA -0.217 61.677 62.100 -0.344 0.000 0.980 131 T CB 0.154 68.889 68.868 -0.221 0.000 0.924 131 T HN 0.154 nan 8.240 nan 0.000 0.456 132 F N 3.929 123.445 119.950 -0.723 0.000 2.403 132 F HA 0.786 5.313 4.527 0.000 0.000 0.326 132 F C 0.112 175.511 175.800 -0.668 0.000 1.081 132 F CA -1.152 56.281 58.000 -0.944 0.000 1.041 132 F CB 0.937 39.027 39.000 -1.517 0.000 1.234 132 F HN 0.585 nan 8.300 nan 0.000 0.503 133 F N -1.137 118.560 119.950 -0.422 0.000 2.807 133 F HA 0.712 5.239 4.527 0.000 0.000 0.316 133 F C -2.374 173.311 175.800 -0.192 0.000 1.162 133 F CA -1.595 56.239 58.000 -0.278 0.000 0.910 133 F CB 1.094 39.939 39.000 -0.259 0.000 1.314 133 F HN 0.209 nan 8.300 nan 0.000 0.454 134 L N 1.697 122.987 121.223 0.111 0.000 2.365 134 L HA 0.833 5.173 4.340 0.000 0.000 0.273 134 L C -0.651 176.270 176.870 0.084 0.000 1.000 134 L CA -0.757 54.095 54.840 0.019 0.000 0.819 134 L CB 2.530 44.630 42.059 0.069 0.000 1.284 134 L HN 0.969 nan 8.230 nan 0.000 0.418 135 T N -2.089 112.457 114.554 -0.013 0.000 2.900 135 T HA 0.276 4.626 4.350 0.000 0.000 0.295 135 T C 0.066 174.769 174.700 0.005 0.000 1.044 135 T CA -0.804 61.281 62.100 -0.026 0.000 0.995 135 T CB 2.257 70.952 68.868 -0.289 0.000 1.072 135 T HN 0.412 nan 8.240 nan 0.000 0.473 136 Q N 0.671 120.508 119.800 0.062 0.000 2.373 136 Q HA 0.195 4.535 4.340 0.000 0.000 0.206 136 Q C 1.432 177.490 176.000 0.097 0.000 0.942 136 Q CA 0.865 56.733 55.803 0.109 0.000 0.953 136 Q CB 0.018 28.831 28.738 0.125 0.000 1.022 136 Q HN 1.317 nan 8.270 nan 0.000 0.502 137 G N 0.548 109.378 108.800 0.051 0.000 2.198 137 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 137 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 137 G C -0.021 174.952 174.900 0.121 0.000 1.042 137 G CA 0.356 45.502 45.100 0.076 0.000 0.791 137 G HN 0.555 nan 8.290 nan 0.000 0.502 138 A N -0.712 122.224 122.820 0.193 0.000 2.539 138 A HA 0.878 5.198 4.320 0.000 0.000 0.296 138 A C -0.224 177.456 177.584 0.161 0.000 1.073 138 A CA -0.756 51.367 52.037 0.143 0.000 0.700 138 A CB 1.386 20.461 19.000 0.125 0.000 1.296 138 A HN 0.784 nan 8.150 nan 0.000 0.405 139 L N 1.531 122.780 121.223 0.043 0.000 2.344 139 L HA 0.475 4.815 4.340 0.000 0.000 0.272 139 L C -0.163 176.646 176.870 -0.102 0.000 1.035 139 L CA -0.787 54.017 54.840 -0.060 0.000 0.807 139 L CB 1.198 43.167 42.059 -0.149 0.000 1.237 139 L HN 0.639 nan 8.230 nan 0.000 0.442 140 L N 2.511 123.626 121.223 -0.180 0.000 2.483 140 L HA -0.001 4.339 4.340 0.000 0.000 0.276 140 L C 0.978 177.720 176.870 -0.214 0.000 1.213 140 L CA 0.350 54.995 54.840 -0.326 0.000 0.843 140 L CB -0.069 41.806 42.059 -0.306 0.000 1.107 140 L HN 0.757 nan 8.230 nan 0.000 0.487 141 N N 0.335 118.882 118.700 -0.254 0.000 2.828 141 N HA -0.204 4.536 4.740 0.000 0.000 0.248 141 N C -0.487 174.994 175.510 -0.049 0.000 1.044 141 N CA 1.216 54.219 53.050 -0.078 0.000 0.851 141 N CB -0.855 37.621 38.487 -0.018 0.000 1.136 141 N HN 0.791 nan 8.380 nan 0.000 0.572 142 D N -0.116 120.252 120.400 -0.053 0.000 2.228 142 D HA 0.308 4.948 4.640 0.000 0.000 0.247 142 D C 1.399 177.700 176.300 0.000 0.000 0.995 142 D CA -0.367 53.631 54.000 -0.003 0.000 0.903 142 D CB 0.987 41.814 40.800 0.044 0.000 1.205 142 D HN 0.168 nan 8.370 nan 0.000 0.459 143 K N 1.592 121.961 120.400 -0.050 0.000 2.113 143 K HA -0.230 4.090 4.320 0.000 0.000 0.208 143 K C 1.066 177.611 176.600 -0.092 0.000 1.047 143 K CA 1.276 57.500 56.287 -0.104 0.000 0.928 143 K CB -0.274 32.105 32.500 -0.202 0.000 0.716 143 K HN 0.484 nan 8.250 nan 0.000 0.446 144 H N 1.133 120.212 119.070 0.015 0.000 2.561 144 H HA 0.007 4.563 4.556 0.000 0.000 0.278 144 H C 1.665 177.017 175.328 0.040 0.000 1.014 144 H CA 1.317 57.376 56.048 0.019 0.000 1.211 144 H CB 0.122 29.885 29.762 0.002 0.000 1.365 144 H HN 0.527 nan 8.280 nan 0.000 0.594 145 S N 0.095 115.879 115.700 0.141 0.000 2.660 145 S HA -0.087 4.383 4.470 0.000 0.000 0.223 145 S C 1.707 176.418 174.600 0.185 0.000 0.963 145 S CA -0.056 58.227 58.200 0.139 0.000 0.932 145 S CB -0.134 63.099 63.200 0.054 0.000 0.775 145 S HN 0.281 nan 8.310 nan 0.000 0.531 146 N N 2.489 121.272 118.700 0.138 0.000 2.242 146 N HA -0.205 4.535 4.740 0.000 0.000 0.193 146 N C 1.641 177.216 175.510 0.108 0.000 1.000 146 N CA 1.619 54.737 53.050 0.113 0.000 0.885 146 N CB -1.152 37.376 38.487 0.069 0.000 0.988 146 N HN 0.783 nan 8.380 nan 0.000 0.444 147 G N -1.151 107.720 108.800 0.119 0.000 2.216 147 G HA2 -0.407 3.553 3.960 0.000 0.000 0.269 147 G HA3 -0.407 3.553 3.960 0.000 0.000 0.269 147 G C 1.101 176.033 174.900 0.052 0.000 0.981 147 G CA 1.874 47.031 45.100 0.095 0.000 0.658 147 G HN 0.610 nan 8.290 nan 0.000 0.539 148 T N -1.491 113.090 114.554 0.045 0.000 2.951 148 T HA 0.263 4.613 4.350 0.000 0.000 0.268 148 T C 1.411 176.126 174.700 0.025 0.000 1.073 148 T CA 0.647 62.761 62.100 0.022 0.000 1.134 148 T CB -0.192 68.686 68.868 0.017 0.000 0.884 148 T HN 0.930 nan 8.240 nan 0.000 0.479 149 V N 3.609 123.551 119.914 0.047 0.000 2.832 149 V HA -0.071 4.049 4.120 0.000 0.000 0.299 149 V C 0.836 176.941 176.094 0.017 0.000 1.201 149 V CA -0.396 61.932 62.300 0.048 0.000 1.325 149 V CB -0.705 31.174 31.823 0.095 0.000 0.871 149 V HN 0.734 nan 8.190 nan 0.000 0.509 150 K N 3.782 124.177 120.400 -0.009 0.000 2.586 150 K HA -0.054 4.266 4.320 0.000 0.000 0.280 150 K C 0.574 177.145 176.600 -0.047 0.000 0.972 150 K CA 0.219 56.478 56.287 -0.046 0.000 1.040 150 K CB 0.228 32.677 32.500 -0.084 0.000 0.870 150 K HN 0.594 nan 8.250 nan 0.000 0.497 151 D N 2.021 122.387 120.400 -0.057 0.000 2.149 151 D HA -0.187 4.454 4.640 0.000 0.000 0.194 151 D C 0.259 176.519 176.300 -0.067 0.000 1.001 151 D CA 1.612 55.589 54.000 -0.038 0.000 0.849 151 D CB 0.088 40.870 40.800 -0.031 0.000 0.939 151 D HN 0.510 nan 8.370 nan 0.000 0.449 152 R N 1.162 121.520 120.500 -0.238 0.000 3.070 152 R HA 0.198 4.538 4.340 0.000 0.000 0.252 152 R C -0.064 176.051 176.300 -0.309 0.000 1.370 152 R CA -0.231 55.569 56.100 -0.500 0.000 1.482 152 R CB 0.853 30.426 30.300 -1.211 0.000 1.220 152 R HN 0.037 nan 8.270 nan 0.000 0.622 153 S N 0.298 115.974 115.700 -0.040 0.000 2.690 153 S HA 0.417 4.887 4.470 0.000 0.000 0.291 153 S C -1.583 173.029 174.600 0.020 0.000 1.138 153 S CA -1.361 56.808 58.200 -0.051 0.000 1.013 153 S CB 1.675 64.858 63.200 -0.028 0.000 1.053 153 S HN 0.196 nan 8.310 nan 0.000 0.539 154 P HA 0.007 nan 4.420 nan 0.000 0.242 154 P C 0.313 177.571 177.300 -0.070 0.000 1.197 154 P CA 0.960 64.008 63.100 -0.087 0.000 0.765 154 P CB -0.432 31.170 31.700 -0.162 0.000 0.936 155 H N -1.709 117.421 119.070 0.101 0.000 2.539 155 H HA 0.207 4.764 4.556 0.000 0.000 0.269 155 H C 0.910 176.284 175.328 0.077 0.000 0.980 155 H CA -0.539 55.553 56.048 0.074 0.000 1.152 155 H CB 0.127 29.923 29.762 0.057 0.000 1.407 155 H HN -0.062 nan 8.280 nan 0.000 0.564 156 R N 2.184 122.801 120.500 0.195 0.000 2.442 156 R HA 0.099 4.439 4.340 0.000 0.000 0.291 156 R C -0.340 176.011 176.300 0.085 0.000 1.069 156 R CA 0.255 56.444 56.100 0.148 0.000 1.022 156 R CB 0.417 30.845 30.300 0.213 0.000 0.976 156 R HN 0.223 nan 8.270 nan 0.000 0.443 157 T N 1.295 115.852 114.554 0.006 0.000 2.903 157 T HA 0.443 4.793 4.350 0.000 0.000 0.299 157 T C -1.114 173.451 174.700 -0.225 0.000 1.093 157 T CA -1.010 61.052 62.100 -0.063 0.000 1.002 157 T CB 1.361 70.253 68.868 0.040 0.000 1.127 157 T HN 0.302 nan 8.240 nan 0.000 0.488 158 L N 2.612 123.626 121.223 -0.347 0.000 2.292 158 L HA 0.769 5.109 4.340 0.000 0.000 0.284 158 L C -0.673 175.793 176.870 -0.674 0.000 1.065 158 L CA -0.326 54.256 54.840 -0.429 0.000 0.806 158 L CB 0.363 42.227 42.059 -0.325 0.000 1.175 158 L HN 0.857 nan 8.230 nan 0.000 0.431 159 M N 3.030 122.083 119.600 -0.912 0.000 2.716 159 M HA 0.619 5.099 4.480 0.000 0.000 0.278 159 M C -0.766 174.744 176.300 -1.317 0.000 1.281 159 M CA -0.721 53.963 55.300 -1.026 0.000 0.814 159 M CB 2.444 34.474 32.600 -0.949 0.000 1.719 159 M HN 0.646 nan 8.290 nan 0.000 0.457 160 S N 0.207 115.306 115.700 -1.001 0.000 2.550 160 S HA 0.897 5.367 4.470 0.000 0.000 0.270 160 S C -1.019 173.306 174.600 -0.459 0.000 1.145 160 S CA -0.738 56.882 58.200 -0.967 0.000 0.852 160 S CB 1.765 63.940 63.200 -1.709 0.000 1.119 160 S HN 1.158 nan 8.310 nan 0.000 0.465 161 C N -0.708 118.411 119.300 -0.302 0.000 3.291 161 C HA 0.884 5.344 4.460 0.000 0.000 0.316 161 C C -3.041 171.824 174.990 -0.208 0.000 1.391 161 C CA -2.026 56.895 59.018 -0.163 0.000 1.394 161 C CB 1.035 28.773 27.740 -0.003 0.000 1.744 161 C HN 0.736 nan 8.230 nan 0.000 0.461 162 P HA 0.207 nan 4.420 nan 0.000 0.271 162 P C 0.020 177.243 177.300 -0.129 0.000 1.216 162 P CA 0.487 63.512 63.100 -0.126 0.000 0.776 162 P CB 0.430 32.078 31.700 -0.087 0.000 0.881 163 V N 2.389 122.227 119.914 -0.127 0.000 2.752 163 V HA 0.127 4.247 4.120 0.000 0.000 0.306 163 V C 1.936 177.940 176.094 -0.151 0.000 1.099 163 V CA 1.651 63.869 62.300 -0.137 0.000 1.240 163 V CB -1.008 30.748 31.823 -0.112 0.000 0.887 163 V HN 1.068 nan 8.190 nan 0.000 0.499 164 G N 2.887 111.597 108.800 -0.149 0.000 2.179 164 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 164 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 164 G C 0.038 174.870 174.900 -0.114 0.000 0.977 164 G CA 0.364 45.380 45.100 -0.141 0.000 0.641 164 G HN 0.746 nan 8.290 nan 0.000 0.533 165 E N 0.507 120.639 120.200 -0.114 0.000 2.266 165 E HA 0.599 4.949 4.350 0.000 0.000 0.277 165 E C 0.570 177.099 176.600 -0.119 0.000 1.018 165 E CA -0.146 56.194 56.400 -0.099 0.000 0.840 165 E CB 1.348 30.997 29.700 -0.085 0.000 1.082 165 E HN 0.579 nan 8.360 nan 0.000 0.395 166 A N 4.567 127.322 122.820 -0.108 0.000 2.454 166 A HA 0.207 4.528 4.320 0.000 0.000 0.260 166 A C -2.091 175.393 177.584 -0.167 0.000 1.106 166 A CA -1.218 50.737 52.037 -0.136 0.000 0.780 166 A CB -0.256 18.681 19.000 -0.105 0.000 1.044 166 A HN 0.317 nan 8.150 nan 0.000 0.498 167 P HA 0.092 nan 4.420 nan 0.000 0.275 167 P C 0.223 177.462 177.300 -0.102 0.000 1.276 167 P CA 0.364 63.305 63.100 -0.264 0.000 0.782 167 P CB 1.194 32.308 31.700 -0.977 0.000 0.851 168 S N 3.519 119.154 115.700 -0.108 0.000 3.906 168 S HA 0.138 4.609 4.470 0.000 0.000 0.188 168 S C 1.105 175.371 174.600 -0.557 0.000 1.054 168 S CA -0.090 57.819 58.200 -0.485 0.000 1.503 168 S CB -0.729 62.194 63.200 -0.461 0.000 1.144 168 S HN 0.374 nan 8.310 nan 0.000 0.833 169 Y N 3.067 123.315 120.300 -0.087 0.000 4.746 169 Y HA -0.304 4.246 4.550 0.000 0.000 0.240 169 Y C 1.328 177.216 175.900 -0.020 0.000 0.965 169 Y CA 1.231 59.302 58.100 -0.048 0.000 2.063 169 Y CB -1.637 36.780 38.460 -0.072 0.000 1.491 169 Y HN 0.785 nan 8.280 nan 0.000 0.521 170 N N -1.365 117.382 118.700 0.077 0.000 2.143 170 N HA 0.121 4.861 4.740 0.000 0.000 0.229 170 N C -0.663 174.876 175.510 0.049 0.000 1.294 170 N CA 0.222 53.303 53.050 0.051 0.000 0.883 170 N CB 0.452 38.951 38.487 0.020 0.000 1.148 170 N HN 0.041 nan 8.380 nan 0.000 0.511 171 S N 0.803 116.566 115.700 0.106 0.000 2.475 171 S HA 0.383 4.853 4.470 0.000 0.000 0.298 171 S C -0.360 174.260 174.600 0.033 0.000 1.119 171 S CA -0.809 57.457 58.200 0.110 0.000 1.085 171 S CB 2.292 65.695 63.200 0.338 0.000 1.028 171 S HN 0.305 nan 8.310 nan 0.000 0.489 172 R N 2.106 122.550 120.500 -0.094 0.000 2.368 172 R HA 0.348 4.688 4.340 0.000 0.000 0.302 172 R C -0.947 175.288 176.300 -0.109 0.000 1.002 172 R CA -0.531 55.520 56.100 -0.082 0.000 0.929 172 R CB 0.497 30.703 30.300 -0.157 0.000 1.073 172 R HN 0.585 nan 8.270 nan 0.000 0.464 173 F N 3.862 123.731 119.950 -0.135 0.000 2.443 173 F HA 0.126 4.653 4.527 0.000 0.000 0.353 173 F C 0.498 176.203 175.800 -0.158 0.000 1.101 173 F CA 0.216 58.125 58.000 -0.153 0.000 1.226 173 F CB 1.044 39.988 39.000 -0.093 0.000 1.140 173 F HN 0.672 nan 8.300 nan 0.000 0.557 174 E N 2.505 121.966 120.200 -1.231 0.000 2.279 174 E HA 0.153 4.503 4.350 0.000 0.000 0.199 174 E C -0.146 175.880 176.600 -0.957 0.000 0.893 174 E CA 0.389 56.317 56.400 -0.787 0.000 0.978 174 E CB 0.518 29.923 29.700 -0.492 0.000 0.964 174 E HN 0.488 nan 8.360 nan 0.000 0.486 175 S N -0.561 114.399 115.700 -1.233 0.000 2.595 175 S HA 0.334 4.804 4.470 0.000 0.000 0.270 175 S C -1.560 172.839 174.600 -0.334 0.000 1.145 175 S CA -0.631 57.213 58.200 -0.593 0.000 0.825 175 S CB 1.403 64.436 63.200 -0.278 0.000 1.107 175 S HN -0.105 nan 8.310 nan 0.000 0.461 176 V N 2.516 122.461 119.914 0.052 0.000 2.432 176 V HA 0.816 4.936 4.120 0.000 0.000 0.271 176 V C 0.511 176.557 176.094 -0.079 0.000 1.046 176 V CA 0.709 63.061 62.300 0.085 0.000 0.945 176 V CB 0.158 32.061 31.823 0.134 0.000 0.992 176 V HN 1.124 nan 8.190 nan 0.000 0.471 177 A N 5.176 127.931 122.820 -0.108 0.000 2.586 177 A HA 0.650 4.970 4.320 0.000 0.000 0.291 177 A C -0.446 177.070 177.584 -0.113 0.000 1.062 177 A CA -0.621 51.266 52.037 -0.249 0.000 0.666 177 A CB 1.093 19.942 19.000 -0.251 0.000 1.281 177 A HN 0.933 nan 8.150 nan 0.000 0.421 178 W N 0.531 121.837 121.300 0.009 0.000 2.870 178 W HA 0.525 5.185 4.660 0.000 0.000 0.358 178 W C 0.120 176.665 176.519 0.042 0.000 1.043 178 W CA 0.465 57.823 57.345 0.022 0.000 1.692 178 W CB 0.073 29.544 29.460 0.017 0.000 1.100 178 W HN 1.117 nan 8.180 nan 0.000 0.557 179 S N 1.113 116.849 115.700 0.060 0.000 2.537 179 S HA 0.766 5.236 4.470 0.000 0.000 0.271 179 S C -1.109 173.476 174.600 -0.025 0.000 1.148 179 S CA 0.159 58.422 58.200 0.105 0.000 0.868 179 S CB 1.557 64.883 63.200 0.210 0.000 1.115 179 S HN 0.525 nan 8.310 nan 0.000 0.461 180 A N 1.854 124.698 122.820 0.040 0.000 2.566 180 A HA 0.916 5.236 4.320 0.000 0.000 0.290 180 A C -0.549 177.027 177.584 -0.013 0.000 1.071 180 A CA -0.126 51.913 52.037 0.003 0.000 0.658 180 A CB 0.749 19.758 19.000 0.016 0.000 1.285 180 A HN 2.188 nan 8.150 nan 0.000 0.427 181 S N -0.773 114.903 115.700 -0.039 0.000 2.656 181 S HA 1.028 5.498 4.470 0.000 0.000 0.273 181 S C -0.557 174.013 174.600 -0.050 0.000 1.168 181 S CA -0.052 58.059 58.200 -0.147 0.000 0.817 181 S CB 1.336 64.438 63.200 -0.163 0.000 1.146 181 S HN 2.684 nan 8.310 nan 0.000 0.475 182 A N -0.368 122.404 122.820 -0.080 0.000 2.605 182 A HA 0.876 5.196 4.320 0.000 0.000 0.294 182 A C -0.555 177.082 177.584 0.087 0.000 1.062 182 A CA -0.334 51.639 52.037 -0.106 0.000 0.682 182 A CB 0.562 19.131 19.000 -0.719 0.000 1.278 182 A HN 2.508 nan 8.150 nan 0.000 0.410 183 c N -0.677 118.099 118.600 0.294 0.000 3.275 183 c HA 0.834 5.404 4.570 0.000 0.000 0.340 183 c C -0.901 173.361 174.090 0.288 0.000 1.366 183 c CA -0.788 55.759 56.329 0.363 0.000 1.227 183 c CB 0.571 43.216 42.510 0.226 0.000 1.512 183 c HN 1.408 nan 8.230 nan 0.000 0.461 184 H N 0.415 119.406 119.070 -0.131 0.000 2.529 184 H HA 0.547 5.103 4.556 0.000 0.000 0.348 184 H C 0.460 175.680 175.328 -0.180 0.000 1.079 184 H CA 0.134 55.919 56.048 -0.438 0.000 1.198 184 H CB 1.487 30.629 29.762 -1.033 0.000 1.521 184 H HN 0.825 nan 8.280 nan 0.000 0.514 185 D N 2.610 122.830 120.400 -0.300 0.000 2.349 185 D HA 0.117 4.757 4.640 0.000 0.000 0.224 185 D C 1.539 177.808 176.300 -0.053 0.000 1.029 185 D CA 0.685 54.629 54.000 -0.093 0.000 0.879 185 D CB 0.239 41.019 40.800 -0.034 0.000 0.906 185 D HN 0.847 nan 8.370 nan 0.000 0.528 186 G N -1.156 107.678 108.800 0.055 0.000 2.232 186 G HA2 -0.310 3.650 3.960 0.000 0.000 0.226 186 G HA3 -0.310 3.650 3.960 0.000 0.000 0.226 186 G C 1.196 175.963 174.900 -0.220 0.000 0.996 186 G CA 0.491 45.597 45.100 0.011 0.000 0.626 186 G HN 0.401 nan 8.290 nan 0.000 0.509 187 T N -0.380 113.993 114.554 -0.302 0.000 3.111 187 T HA 0.527 4.877 4.350 0.000 0.000 0.236 187 T C 0.880 175.320 174.700 -0.433 0.000 0.984 187 T CA 1.420 63.358 62.100 -0.269 0.000 1.195 187 T CB 0.377 69.170 68.868 -0.125 0.000 0.929 187 T HN 0.420 nan 8.240 nan 0.000 0.431 188 S N -0.893 114.294 115.700 -0.856 0.000 2.651 188 S HA 0.515 4.985 4.470 0.000 0.000 0.279 188 S C -1.915 172.071 174.600 -1.024 0.000 1.148 188 S CA -0.959 56.710 58.200 -0.885 0.000 0.837 188 S CB 1.255 63.811 63.200 -1.073 0.000 1.138 188 S HN 0.383 nan 8.310 nan 0.000 0.478 189 W N 1.898 122.977 121.300 -0.367 0.000 2.266 189 W HA 0.508 5.168 4.660 0.000 0.000 0.317 189 W C -0.307 176.130 176.519 -0.136 0.000 1.310 189 W CA -0.190 57.093 57.345 -0.103 0.000 1.207 189 W CB 0.531 30.053 29.460 0.103 0.000 1.199 189 W HN 0.319 nan 8.180 nan 0.000 0.544 190 L N 5.423 126.804 121.223 0.264 0.000 2.287 190 L HA 0.599 4.939 4.340 0.000 0.000 0.287 190 L C 0.129 177.110 176.870 0.185 0.000 1.022 190 L CA -0.199 54.776 54.840 0.226 0.000 0.814 190 L CB 0.748 42.926 42.059 0.198 0.000 1.217 190 L HN 0.389 nan 8.230 nan 0.000 0.420 191 T N 2.803 117.423 114.554 0.109 0.000 2.912 191 T HA 0.775 5.125 4.350 0.000 0.000 0.288 191 T C -0.253 174.438 174.700 -0.016 0.000 1.030 191 T CA -0.599 61.513 62.100 0.019 0.000 1.020 191 T CB 1.446 70.302 68.868 -0.020 0.000 1.056 191 T HN 0.484 nan 8.240 nan 0.000 0.480 192 I N 1.480 122.021 120.570 -0.049 0.000 2.503 192 I HA 0.528 4.698 4.170 0.000 0.000 0.282 192 I C 0.214 176.268 176.117 -0.105 0.000 1.059 192 I CA -0.792 60.462 61.300 -0.076 0.000 1.081 192 I CB 1.816 39.770 38.000 -0.076 0.000 1.210 192 I HN 0.985 nan 8.210 nan 0.000 0.450 193 G N 7.023 115.741 108.800 -0.137 0.000 2.478 193 G HA2 0.765 4.725 3.960 0.000 0.000 0.317 193 G HA3 0.765 4.725 3.960 0.000 0.000 0.317 193 G C -0.941 173.803 174.900 -0.260 0.000 1.259 193 G CA -0.381 44.607 45.100 -0.187 0.000 0.933 193 G HN 0.438 nan 8.290 nan 0.000 0.478 194 I N 1.703 122.037 120.570 -0.393 0.000 2.377 194 I HA 0.596 4.766 4.170 0.000 0.000 0.293 194 I C 0.263 175.790 176.117 -0.983 0.000 0.987 194 I CA -0.272 60.688 61.300 -0.566 0.000 1.185 194 I CB 2.084 39.711 38.000 -0.623 0.000 1.341 194 I HN 0.533 nan 8.210 nan 0.000 0.455 195 S N 3.480 118.729 115.700 -0.751 0.000 2.688 195 S HA 0.943 5.414 4.470 0.000 0.000 0.275 195 S C -0.498 174.067 174.600 -0.058 0.000 1.175 195 S CA 0.219 58.029 58.200 -0.650 0.000 0.818 195 S CB 1.701 64.717 63.200 -0.307 0.000 1.157 195 S HN 1.208 nan 8.310 nan 0.000 0.482 196 G N 1.331 110.303 108.800 0.287 0.000 2.409 196 G HA2 0.087 4.047 3.960 0.000 0.000 0.421 196 G HA3 0.087 4.047 3.960 0.000 0.000 0.421 196 G C -3.349 171.748 174.900 0.328 0.000 1.259 196 G CA -0.310 44.936 45.100 0.243 0.000 1.011 196 G HN 0.759 nan 8.290 nan 0.000 0.497 197 P HA 0.369 nan 4.420 nan 0.000 0.281 197 P C -0.081 177.277 177.300 0.098 0.000 1.249 197 P CA -0.204 62.954 63.100 0.096 0.000 0.810 197 P CB 0.889 32.614 31.700 0.043 0.000 1.008 198 D N 0.953 121.343 120.400 -0.016 0.000 2.228 198 D HA -0.169 4.471 4.640 0.000 0.000 0.203 198 D C 1.190 177.484 176.300 -0.009 0.000 0.988 198 D CA 1.545 55.517 54.000 -0.048 0.000 0.864 198 D CB -0.504 40.223 40.800 -0.123 0.000 0.928 198 D HN 0.528 nan 8.370 nan 0.000 0.469 199 N N -0.858 117.839 118.700 -0.005 0.000 2.268 199 N HA 0.145 4.885 4.740 0.000 0.000 0.204 199 N C 0.837 176.350 175.510 0.005 0.000 1.124 199 N CA 0.261 53.304 53.050 -0.012 0.000 0.838 199 N CB 0.593 39.069 38.487 -0.018 0.000 0.994 199 N HN 0.067 nan 8.380 nan 0.000 0.489 200 G N -1.385 107.436 108.800 0.035 0.000 5.371 200 G HA2 0.456 4.416 3.960 0.000 0.000 0.208 200 G HA3 0.456 4.416 3.960 0.000 0.000 0.208 200 G C -0.150 174.792 174.900 0.069 0.000 0.815 200 G CA -0.036 45.089 45.100 0.041 0.000 0.735 200 G HN 0.485 nan 8.290 nan 0.000 0.284 201 A N 0.017 122.907 122.820 0.116 0.000 2.555 201 A HA 0.562 4.883 4.320 0.000 0.000 0.233 201 A C 0.235 177.842 177.584 0.037 0.000 1.060 201 A CA 0.522 52.650 52.037 0.152 0.000 0.759 201 A CB 1.088 20.277 19.000 0.315 0.000 0.995 201 A HN 1.445 nan 8.150 nan 0.000 0.506 202 V N 1.274 121.171 119.914 -0.030 0.000 2.760 202 V HA 0.712 4.832 4.120 0.000 0.000 0.309 202 V C 0.053 176.071 176.094 -0.128 0.000 1.077 202 V CA -0.077 62.191 62.300 -0.053 0.000 0.910 202 V CB 1.656 33.465 31.823 -0.023 0.000 1.008 202 V HN 1.691 nan 8.190 nan 0.000 0.424 203 A N 6.129 128.876 122.820 -0.122 0.000 2.269 203 A HA 0.718 5.038 4.320 0.000 0.000 0.302 203 A C -0.433 177.072 177.584 -0.132 0.000 1.266 203 A CA -0.360 51.581 52.037 -0.161 0.000 0.894 203 A CB 0.789 19.685 19.000 -0.175 0.000 1.147 203 A HN 1.144 nan 8.150 nan 0.000 0.537 204 V N 4.905 124.744 119.914 -0.125 0.000 2.407 204 V HA 0.277 4.397 4.120 0.000 0.000 0.278 204 V C 0.056 176.103 176.094 -0.078 0.000 1.037 204 V CA -0.191 62.058 62.300 -0.085 0.000 0.900 204 V CB 1.041 32.826 31.823 -0.063 0.000 0.983 204 V HN 0.734 nan 8.190 nan 0.000 0.459 205 L N 5.623 126.809 121.223 -0.062 0.000 2.309 205 L HA 0.635 4.975 4.340 0.000 0.000 0.282 205 L C -0.116 176.757 176.870 0.004 0.000 1.036 205 L CA -0.640 54.175 54.840 -0.041 0.000 0.806 205 L CB 1.440 43.465 42.059 -0.057 0.000 1.220 205 L HN 0.532 nan 8.230 nan 0.000 0.429 206 K N 3.100 123.523 120.400 0.038 0.000 2.507 206 K HA 0.377 4.698 4.320 0.000 0.000 0.252 206 K C -1.596 175.096 176.600 0.153 0.000 0.943 206 K CA -0.642 55.693 56.287 0.081 0.000 0.808 206 K CB 2.635 35.165 32.500 0.050 0.000 1.142 206 K HN 0.382 nan 8.250 nan 0.000 0.426 207 Y N 2.946 123.256 120.300 0.017 0.000 2.330 207 Y HA 0.080 4.630 4.550 0.000 0.000 0.336 207 Y C 0.827 176.755 175.900 0.045 0.000 1.036 207 Y CA -0.253 57.859 58.100 0.020 0.000 1.125 207 Y CB 0.939 39.390 38.460 -0.014 0.000 1.194 207 Y HN 0.724 nan 8.280 nan 0.000 0.469 208 N N 3.952 122.522 118.700 -0.216 0.000 2.701 208 N HA -0.250 4.490 4.740 0.000 0.000 0.252 208 N C 0.851 176.383 175.510 0.037 0.000 1.002 208 N CA 1.616 54.620 53.050 -0.078 0.000 0.758 208 N CB -0.987 37.437 38.487 -0.105 0.000 0.937 208 N HN 1.260 nan 8.380 nan 0.000 0.538 209 G N -0.805 108.034 108.800 0.065 0.000 2.184 209 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 209 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 209 G C 0.304 175.249 174.900 0.075 0.000 0.975 209 G CA 0.677 45.819 45.100 0.070 0.000 0.642 209 G HN 0.909 nan 8.290 nan 0.000 0.536 210 I N -0.846 119.771 120.570 0.078 0.000 2.339 210 I HA 0.690 4.860 4.170 0.000 0.000 0.290 210 I C 0.675 176.836 176.117 0.074 0.000 0.994 210 I CA -1.555 59.789 61.300 0.072 0.000 1.191 210 I CB 1.011 39.052 38.000 0.068 0.000 1.343 210 I HN 0.042 nan 8.210 nan 0.000 0.458 211 I N 5.989 126.591 120.570 0.054 0.000 2.906 211 I HA -0.094 4.076 4.170 0.000 0.000 0.302 211 I C 1.199 177.336 176.117 0.033 0.000 1.220 211 I CA 0.850 62.172 61.300 0.037 0.000 1.441 211 I CB 0.600 38.614 38.000 0.022 0.000 1.336 211 I HN 0.897 nan 8.210 nan 0.000 0.565 212 T N -0.498 114.069 114.554 0.021 0.000 2.969 212 T HA 0.246 4.596 4.350 0.000 0.000 0.258 212 T C 0.041 174.724 174.700 -0.028 0.000 0.962 212 T CA -0.295 61.807 62.100 0.003 0.000 0.903 212 T CB 0.564 69.434 68.868 0.004 0.000 1.177 212 T HN 0.633 nan 8.240 nan 0.000 0.511 213 D N -0.722 119.659 120.400 -0.031 0.000 2.725 213 D HA 0.472 5.112 4.640 0.000 0.000 0.292 213 D C -1.772 174.497 176.300 -0.052 0.000 1.288 213 D CA -0.114 53.858 54.000 -0.046 0.000 0.784 213 D CB 1.826 42.586 40.800 -0.066 0.000 1.308 213 D HN -0.029 nan 8.370 nan 0.000 0.429 214 T N 0.699 115.220 114.554 -0.056 0.000 2.909 214 T HA 0.719 5.069 4.350 0.000 0.000 0.299 214 T C -0.838 173.819 174.700 -0.072 0.000 1.073 214 T CA -0.380 61.683 62.100 -0.061 0.000 0.999 214 T CB 0.893 69.740 68.868 -0.035 0.000 1.098 214 T HN 0.239 nan 8.240 nan 0.000 0.477 215 I N 2.611 123.128 120.570 -0.088 0.000 2.533 215 I HA 0.472 4.642 4.170 0.000 0.000 0.290 215 I C -0.327 175.792 176.117 0.002 0.000 1.056 215 I CA -0.896 60.361 61.300 -0.071 0.000 1.057 215 I CB 2.278 40.146 38.000 -0.219 0.000 1.240 215 I HN 0.288 nan 8.210 nan 0.000 0.423 216 K N 2.844 123.289 120.400 0.075 0.000 2.118 216 K HA 0.400 4.720 4.320 0.000 0.000 0.254 216 K C -0.099 176.618 176.600 0.194 0.000 0.961 216 K CA -0.479 55.868 56.287 0.099 0.000 0.876 216 K CB 1.710 34.262 32.500 0.086 0.000 1.077 216 K HN 0.504 nan 8.250 nan 0.000 0.440 217 S N 1.784 117.543 115.700 0.099 0.000 2.544 217 S HA -0.037 4.433 4.470 0.000 0.000 0.290 217 S C 0.261 174.919 174.600 0.097 0.000 1.276 217 S CA -0.093 58.107 58.200 0.001 0.000 1.075 217 S CB 0.107 63.271 63.200 -0.061 0.000 0.849 217 S HN 0.662 nan 8.310 nan 0.000 0.494 218 W N 5.555 126.877 121.300 0.036 0.000 3.220 218 W HA 0.496 5.156 4.660 0.000 0.000 0.328 218 W C 1.010 177.532 176.519 0.005 0.000 1.205 218 W CA -0.609 56.749 57.345 0.022 0.000 1.773 218 W CB 0.235 29.712 29.460 0.028 0.000 1.086 218 W HN 0.490 nan 8.180 nan 0.000 0.622 219 R N 0.592 120.890 120.500 -0.337 0.000 2.556 219 R HA 0.056 4.396 4.340 0.000 0.000 0.276 219 R C 0.188 176.382 176.300 -0.176 0.000 0.931 219 R CA 0.149 56.094 56.100 -0.258 0.000 1.061 219 R CB -0.634 29.421 30.300 -0.407 0.000 1.432 219 R HN 0.102 nan 8.270 nan 0.000 0.547 220 N N 1.762 120.364 118.700 -0.163 0.000 2.747 220 N HA -0.201 4.539 4.740 0.000 0.000 0.249 220 N C -0.562 174.890 175.510 -0.096 0.000 1.107 220 N CA 0.921 53.918 53.050 -0.089 0.000 0.707 220 N CB -1.331 37.128 38.487 -0.047 0.000 1.054 220 N HN 0.236 nan 8.380 nan 0.000 0.555 221 N N 0.776 119.392 118.700 -0.140 0.000 2.726 221 N HA 0.310 5.050 4.740 0.000 0.000 0.253 221 N C -0.274 175.175 175.510 -0.102 0.000 1.530 221 N CA -0.349 52.633 53.050 -0.113 0.000 0.772 221 N CB -0.190 38.226 38.487 -0.119 0.000 1.220 221 N HN 0.277 nan 8.380 nan 0.000 0.508 222 I N 0.383 120.924 120.570 -0.048 0.000 6.793 222 I HA -0.308 3.862 4.170 0.000 0.000 0.126 222 I C -0.268 175.894 176.117 0.074 0.000 1.828 222 I CA -0.057 61.261 61.300 0.029 0.000 2.046 222 I CB -0.949 37.042 38.000 -0.016 0.000 3.541 222 I HN 0.321 nan 8.210 nan 0.000 0.172 223 L N 5.638 126.894 121.223 0.056 0.000 2.540 223 L HA 0.280 4.620 4.340 0.000 0.000 0.276 223 L C 0.842 177.801 176.870 0.148 0.000 1.212 223 L CA 0.953 55.784 54.840 -0.016 0.000 0.893 223 L CB 0.220 42.252 42.059 -0.045 0.000 1.138 223 L HN 0.534 nan 8.230 nan 0.000 0.491 224 R N 2.292 122.866 120.500 0.122 0.000 2.734 224 R HA 0.706 5.046 4.340 0.000 0.000 0.271 224 R C -0.965 175.428 176.300 0.154 0.000 1.021 224 R CA -0.800 55.406 56.100 0.177 0.000 0.893 224 R CB 1.335 31.785 30.300 0.251 0.000 1.244 224 R HN 0.541 nan 8.270 nan 0.000 0.464 225 T N -1.304 113.331 114.554 0.135 0.000 2.604 225 T HA 0.179 4.529 4.350 0.000 0.000 0.267 225 T C 0.584 175.357 174.700 0.121 0.000 0.923 225 T CA -0.421 61.752 62.100 0.122 0.000 1.077 225 T CB 1.603 70.507 68.868 0.061 0.000 1.392 225 T HN 0.658 nan 8.240 nan 0.000 0.531 226 Q N 0.124 119.972 119.800 0.081 0.000 2.061 226 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 226 Q C -0.166 175.869 176.000 0.059 0.000 0.984 226 Q CA 1.561 57.402 55.803 0.062 0.000 0.846 226 Q CB -0.012 28.732 28.738 0.009 0.000 0.902 226 Q HN 0.605 nan 8.270 nan 0.000 0.421 227 E N -0.271 119.918 120.200 -0.017 0.000 2.694 227 E HA -0.156 4.194 4.350 0.000 0.000 0.272 227 E C -0.677 175.809 176.600 -0.189 0.000 1.040 227 E CA 1.190 57.615 56.400 0.041 0.000 0.809 227 E CB -2.213 27.683 29.700 0.327 0.000 1.389 227 E HN 0.464 nan 8.360 nan 0.000 0.413 228 S N -2.215 113.052 115.700 -0.721 0.000 2.615 228 S HA 0.372 4.842 4.470 0.000 0.000 0.268 228 S C -0.368 173.730 174.600 -0.836 0.000 1.146 228 S CA -0.852 56.788 58.200 -0.934 0.000 0.818 228 S CB 2.068 65.361 63.200 0.155 0.000 1.111 228 S HN 0.146 nan 8.310 nan 0.000 0.465 229 E N 0.308 120.321 120.200 -0.312 0.000 2.653 229 E HA 0.083 4.433 4.350 0.000 0.000 0.264 229 E C 0.365 177.013 176.600 0.081 0.000 0.949 229 E CA 0.245 56.683 56.400 0.063 0.000 0.953 229 E CB -0.064 29.841 29.700 0.341 0.000 0.925 229 E HN 0.733 nan 8.360 nan 0.000 0.475 230 c N 2.379 121.042 118.600 0.105 0.000 2.345 230 c HA 0.863 5.433 4.570 0.000 0.000 0.369 230 c C 0.337 174.557 174.090 0.217 0.000 1.273 230 c CA -0.741 55.681 56.329 0.154 0.000 2.310 230 c CB 0.412 43.002 42.510 0.133 0.000 2.219 230 c HN 0.734 nan 8.230 nan 0.000 0.587 231 A N -0.149 122.827 122.820 0.260 0.000 2.318 231 A HA 0.705 5.025 4.320 0.000 0.000 0.324 231 A C -0.487 177.292 177.584 0.324 0.000 1.170 231 A CA -0.310 51.889 52.037 0.270 0.000 0.810 231 A CB 0.300 19.431 19.000 0.218 0.000 1.198 231 A HN 1.061 nan 8.150 nan 0.000 0.484 232 c N 1.305 120.058 118.600 0.255 0.000 2.435 232 c HA 0.846 5.417 4.570 0.000 0.000 0.333 232 c C -0.132 174.099 174.090 0.235 0.000 1.202 232 c CA -0.475 56.000 56.329 0.244 0.000 1.830 232 c CB 1.016 43.609 42.510 0.139 0.000 2.326 232 c HN 0.674 nan 8.230 nan 0.000 0.507 233 V N 2.453 122.533 119.914 0.277 0.000 2.777 233 V HA 0.463 4.583 4.120 0.000 0.000 0.306 233 V C 0.020 176.218 176.094 0.174 0.000 1.112 233 V CA -0.478 61.944 62.300 0.204 0.000 0.917 233 V CB 1.746 33.687 31.823 0.197 0.000 1.018 233 V HN 0.966 nan 8.190 nan 0.000 0.426 234 N N 3.006 121.769 118.700 0.104 0.000 2.721 234 N HA -0.191 4.549 4.740 0.000 0.000 0.249 234 N C 0.945 176.493 175.510 0.064 0.000 1.072 234 N CA 1.962 55.059 53.050 0.078 0.000 0.710 234 N CB -0.980 37.556 38.487 0.082 0.000 0.993 234 N HN 2.141 nan 8.380 nan 0.000 0.547 235 G N -2.541 106.289 108.800 0.049 0.000 2.136 235 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 235 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 235 G C -0.218 174.670 174.900 -0.021 0.000 0.989 235 G CA 0.447 45.554 45.100 0.011 0.000 0.682 235 G HN 1.019 nan 8.290 nan 0.000 0.522 236 S N -1.103 114.597 115.700 -0.000 0.000 2.547 236 S HA 0.697 5.167 4.470 0.000 0.000 0.281 236 S C -0.132 174.335 174.600 -0.220 0.000 1.118 236 S CA -0.401 57.706 58.200 -0.155 0.000 0.947 236 S CB 2.380 65.481 63.200 -0.165 0.000 1.053 236 S HN 0.657 nan 8.310 nan 0.000 0.482 237 c N 2.403 120.762 118.600 -0.402 0.000 2.454 237 c HA 0.864 5.434 4.570 0.000 0.000 0.336 237 c C -0.801 172.928 174.090 -0.601 0.000 1.189 237 c CA -0.735 55.453 56.329 -0.235 0.000 1.877 237 c CB 0.060 42.545 42.510 -0.042 0.000 2.348 237 c HN 0.831 nan 8.230 nan 0.000 0.508 238 F N 0.151 120.200 119.950 0.164 0.000 2.599 238 F HA 0.732 5.259 4.527 0.000 0.000 0.311 238 F C 0.335 176.268 175.800 0.222 0.000 1.076 238 F CA -0.453 57.681 58.000 0.223 0.000 0.937 238 F CB 1.977 41.217 39.000 0.401 0.000 1.282 238 F HN 0.557 nan 8.300 nan 0.000 0.460 239 T N 0.643 115.430 114.554 0.387 0.000 2.816 239 T HA 0.788 5.138 4.350 0.000 0.000 0.299 239 T C -2.040 172.839 174.700 0.297 0.000 1.230 239 T CA -0.514 61.763 62.100 0.295 0.000 1.007 239 T CB 1.620 70.602 68.868 0.190 0.000 1.289 239 T HN 0.391 nan 8.240 nan 0.000 0.508 240 V N 3.323 123.386 119.914 0.248 0.000 2.656 240 V HA 0.663 4.783 4.120 0.000 0.000 0.307 240 V C -0.381 175.881 176.094 0.280 0.000 1.051 240 V CA -0.711 61.714 62.300 0.208 0.000 0.893 240 V CB 1.758 33.659 31.823 0.130 0.000 0.999 240 V HN 0.844 nan 8.190 nan 0.000 0.426 241 M N 2.628 122.466 119.600 0.397 0.000 2.572 241 M HA 0.611 5.091 4.480 0.000 0.000 0.299 241 M C -0.787 175.816 176.300 0.505 0.000 1.205 241 M CA -0.390 55.184 55.300 0.456 0.000 0.876 241 M CB 2.845 35.832 32.600 0.644 0.000 1.728 241 M HN 0.612 nan 8.290 nan 0.000 0.458 242 T N 0.324 115.093 114.554 0.357 0.000 2.893 242 T HA 0.535 4.885 4.350 0.000 0.000 0.291 242 T C -1.529 173.145 174.700 -0.043 0.000 1.028 242 T CA -0.620 61.645 62.100 0.275 0.000 0.995 242 T CB 2.083 71.120 68.868 0.283 0.000 1.051 242 T HN 0.545 nan 8.240 nan 0.000 0.470 243 D N -0.146 120.085 120.400 -0.282 0.000 2.934 243 D HA 0.662 5.302 4.640 0.000 0.000 0.230 243 D C -0.047 176.049 176.300 -0.339 0.000 1.204 243 D CA 0.416 54.101 54.000 -0.524 0.000 0.873 243 D CB 1.902 41.913 40.800 -1.316 0.000 1.645 243 D HN 0.981 nan 8.370 nan 0.000 0.502 244 G N 2.414 111.081 108.800 -0.221 0.000 2.343 244 G HA2 0.040 4.000 3.960 0.000 0.000 0.465 244 G HA3 0.040 4.000 3.960 0.000 0.000 0.465 244 G C -2.917 171.946 174.900 -0.062 0.000 1.282 244 G CA -0.899 44.110 45.100 -0.152 0.000 0.996 244 G HN 0.413 nan 8.290 nan 0.000 0.521 245 P HA 0.205 nan 4.420 nan 0.000 0.266 245 P C 0.938 178.285 177.300 0.079 0.000 1.195 245 P CA 0.734 63.804 63.100 -0.049 0.000 0.768 245 P CB 1.106 32.717 31.700 -0.148 0.000 0.838 246 S N 0.567 116.315 115.700 0.080 0.000 2.593 246 S HA 0.038 4.508 4.470 0.000 0.000 0.217 246 S C 0.784 175.341 174.600 -0.073 0.000 0.966 246 S CA -0.158 58.147 58.200 0.175 0.000 0.914 246 S CB -0.550 62.758 63.200 0.180 0.000 0.776 246 S HN 0.316 nan 8.310 nan 0.000 0.523 247 N N 2.106 120.682 118.700 -0.207 0.000 2.835 247 N HA 0.386 5.126 4.740 0.000 0.000 0.293 247 N C 1.134 176.036 175.510 -1.012 0.000 1.345 247 N CA 0.129 52.954 53.050 -0.376 0.000 0.760 247 N CB -1.225 37.100 38.487 -0.271 0.000 1.130 247 N HN 0.327 nan 8.380 nan 0.000 0.441 248 G N 0.683 108.683 108.800 -1.333 0.000 3.047 248 G HA2 -0.178 3.782 3.960 0.000 0.000 0.374 248 G HA3 -0.178 3.782 3.960 0.000 0.000 0.374 248 G C 0.116 173.984 174.900 -1.719 0.000 1.277 248 G CA 0.022 43.801 45.100 -2.203 0.000 1.153 248 G HN 0.313 nan 8.290 nan 0.000 0.711 249 Q N -0.899 118.022 119.800 -1.465 0.000 2.394 249 Q HA 0.267 4.607 4.340 0.000 0.000 0.347 249 Q C 0.578 176.481 176.000 -0.161 0.000 1.144 249 Q CA 1.167 56.735 55.803 -0.391 0.000 1.050 249 Q CB 0.495 29.182 28.738 -0.085 0.000 1.188 249 Q HN 0.834 nan 8.270 nan 0.000 0.406 250 A N 1.939 124.777 122.820 0.030 0.000 2.475 250 A HA 0.651 4.971 4.320 0.000 0.000 0.281 250 A C -0.802 176.414 177.584 -0.612 0.000 1.263 250 A CA -0.418 51.515 52.037 -0.173 0.000 0.776 250 A CB 1.816 20.812 19.000 -0.007 0.000 1.347 250 A HN 0.548 nan 8.150 nan 0.000 0.443 251 S N -1.052 114.279 115.700 -0.616 0.000 2.525 251 S HA 0.727 5.197 4.470 0.000 0.000 0.290 251 S C -1.678 172.497 174.600 -0.709 0.000 1.152 251 S CA -0.251 57.617 58.200 -0.553 0.000 1.072 251 S CB 0.170 63.437 63.200 0.112 0.000 1.027 251 S HN 0.416 nan 8.310 nan 0.000 0.500 252 Y N 2.411 122.839 120.300 0.212 0.000 2.373 252 Y HA 0.546 5.096 4.550 0.000 0.000 0.336 252 Y C 0.057 175.901 175.900 -0.092 0.000 0.979 252 Y CA -1.021 57.140 58.100 0.102 0.000 1.080 252 Y CB 1.491 39.915 38.460 -0.059 0.000 1.190 252 Y HN 0.384 nan 8.280 nan 0.000 0.446 253 K N 3.972 124.360 120.400 -0.021 0.000 2.371 253 K HA 0.671 4.991 4.320 0.000 0.000 0.251 253 K C -1.258 175.015 176.600 -0.545 0.000 0.934 253 K CA -0.777 55.201 56.287 -0.515 0.000 0.798 253 K CB 2.839 34.682 32.500 -1.095 0.000 1.204 253 K HN 0.580 nan 8.250 nan 0.000 0.427 254 I N 2.521 122.664 120.570 -0.711 0.000 2.392 254 I HA 0.373 4.543 4.170 0.000 0.000 0.295 254 I C -0.806 174.891 176.117 -0.700 0.000 0.985 254 I CA -0.742 60.197 61.300 -0.600 0.000 1.221 254 I CB 0.728 38.244 38.000 -0.807 0.000 1.366 254 I HN 0.370 nan 8.210 nan 0.000 0.467 255 F N 4.552 124.417 119.950 -0.141 0.000 2.508 255 F HA 0.477 5.004 4.527 0.000 0.000 0.325 255 F C 0.084 175.851 175.800 -0.055 0.000 1.090 255 F CA -0.775 57.164 58.000 -0.100 0.000 0.945 255 F CB 1.697 40.647 39.000 -0.083 0.000 1.156 255 F HN 0.259 nan 8.300 nan 0.000 0.463 256 K N 5.473 125.920 120.400 0.077 0.000 2.358 256 K HA 0.654 4.974 4.320 0.000 0.000 0.260 256 K C -1.245 175.236 176.600 -0.198 0.000 0.956 256 K CA -0.613 55.570 56.287 -0.173 0.000 0.834 256 K CB 0.916 33.407 32.500 -0.015 0.000 1.102 256 K HN 0.796 nan 8.250 nan 0.000 0.431 257 M N 1.709 121.114 119.600 -0.326 0.000 2.457 257 M HA 0.497 4.977 4.480 0.000 0.000 0.300 257 M C -1.398 174.749 176.300 -0.255 0.000 1.141 257 M CA -0.805 54.364 55.300 -0.218 0.000 0.901 257 M CB 2.159 34.669 32.600 -0.150 0.000 1.687 257 M HN 0.421 nan 8.290 nan 0.000 0.449 258 E N 1.272 121.338 120.200 -0.223 0.000 2.222 258 E HA 0.411 4.761 4.350 0.000 0.000 0.267 258 E C -1.085 175.295 176.600 -0.365 0.000 0.884 258 E CA -0.863 55.388 56.400 -0.248 0.000 0.764 258 E CB 2.110 31.699 29.700 -0.185 0.000 1.169 258 E HN 0.687 nan 8.360 nan 0.000 0.413 259 K N 1.488 121.521 120.400 -0.611 0.000 3.078 259 K HA -0.293 4.027 4.320 0.000 0.000 0.261 259 K C 0.600 176.688 176.600 -0.853 0.000 0.947 259 K CA 0.608 56.109 56.287 -1.311 0.000 0.702 259 K CB -1.588 30.422 32.500 -0.817 0.000 1.318 259 K HN 1.085 nan 8.250 nan 0.000 0.473 260 G N 0.286 108.800 108.800 -0.476 0.000 2.155 260 G HA2 -0.381 3.579 3.960 0.000 0.000 0.257 260 G HA3 -0.381 3.579 3.960 0.000 0.000 0.257 260 G C -0.099 174.717 174.900 -0.140 0.000 0.983 260 G CA 0.868 45.872 45.100 -0.159 0.000 0.676 260 G HN 0.445 nan 8.290 nan 0.000 0.528 261 K N 0.433 120.727 120.400 -0.176 0.000 2.323 261 K HA 0.587 4.907 4.320 0.000 0.000 0.259 261 K C 0.347 176.881 176.600 -0.110 0.000 0.947 261 K CA -0.862 55.349 56.287 -0.126 0.000 0.819 261 K CB 1.674 34.101 32.500 -0.122 0.000 1.109 261 K HN 0.019 nan 8.250 nan 0.000 0.429 262 V N 6.019 125.886 119.914 -0.078 0.000 2.409 262 V HA -0.047 4.073 4.120 0.000 0.000 0.270 262 V C 1.322 177.396 176.094 -0.033 0.000 1.019 262 V CA 0.074 62.351 62.300 -0.038 0.000 1.066 262 V CB 0.400 32.226 31.823 0.005 0.000 1.021 262 V HN 0.750 nan 8.190 nan 0.000 0.476 263 V N 1.915 121.801 119.914 -0.046 0.000 3.354 263 V HA 0.351 4.471 4.120 0.000 0.000 0.258 263 V C 0.617 176.698 176.094 -0.023 0.000 1.159 263 V CA 0.732 63.008 62.300 -0.041 0.000 1.125 263 V CB -0.356 31.434 31.823 -0.055 0.000 0.774 263 V HN 0.767 nan 8.190 nan 0.000 0.464 264 K N 0.442 120.836 120.400 -0.011 0.000 2.578 264 K HA 0.583 4.903 4.320 0.000 0.000 0.269 264 K C -1.407 175.169 176.600 -0.041 0.000 0.941 264 K CA 0.302 56.576 56.287 -0.022 0.000 0.847 264 K CB 2.249 34.741 32.500 -0.013 0.000 1.397 264 K HN 0.472 nan 8.250 nan 0.000 0.422 265 S N 0.606 116.229 115.700 -0.127 0.000 2.537 265 S HA 0.723 5.193 4.470 0.000 0.000 0.270 265 S C -1.449 172.931 174.600 -0.367 0.000 1.142 265 S CA -0.754 57.245 58.200 -0.335 0.000 0.870 265 S CB 1.930 64.851 63.200 -0.466 0.000 1.112 265 S HN 0.245 nan 8.310 nan 0.000 0.466 266 V N 1.448 121.070 119.914 -0.486 0.000 2.841 266 V HA 0.576 4.696 4.120 0.000 0.000 0.310 266 V C -0.589 175.227 176.094 -0.463 0.000 1.090 266 V CA -0.662 61.423 62.300 -0.358 0.000 0.930 266 V CB 1.863 33.563 31.823 -0.204 0.000 1.014 266 V HN 1.045 nan 8.190 nan 0.000 0.425 267 E N 4.035 124.027 120.200 -0.347 0.000 2.146 267 E HA 0.513 4.863 4.350 0.000 0.000 0.282 267 E C -0.949 175.508 176.600 -0.239 0.000 0.989 267 E CA -0.606 55.595 56.400 -0.331 0.000 0.799 267 E CB 1.044 30.581 29.700 -0.272 0.000 1.088 267 E HN 0.608 nan 8.360 nan 0.000 0.397 268 L N 3.607 124.632 121.223 -0.330 0.000 2.453 268 L HA 0.101 4.441 4.340 0.000 0.000 0.272 268 L C 0.421 177.263 176.870 -0.047 0.000 1.182 268 L CA -0.092 54.501 54.840 -0.411 0.000 0.858 268 L CB 0.239 41.952 42.059 -0.576 0.000 1.120 268 L HN 0.634 nan 8.230 nan 0.000 0.474 269 D N 2.965 123.427 120.400 0.102 0.000 2.524 269 D HA 0.356 4.996 4.640 0.000 0.000 0.222 269 D C -0.075 176.299 176.300 0.124 0.000 1.142 269 D CA -0.215 53.864 54.000 0.131 0.000 0.973 269 D CB 0.744 41.633 40.800 0.148 0.000 1.025 269 D HN 0.546 nan 8.370 nan 0.000 0.519 270 A N 4.449 127.369 122.820 0.167 0.000 3.201 270 A HA 0.374 4.694 4.320 0.000 0.000 0.312 270 A C -2.445 175.426 177.584 0.478 0.000 1.011 270 A CA -1.170 50.968 52.037 0.168 0.000 0.987 270 A CB 0.207 19.279 19.000 0.121 0.000 1.060 270 A HN 0.356 nan 8.150 nan 0.000 0.505 271 P HA 0.043 nan 4.420 nan 0.000 0.268 271 P C 0.259 177.864 177.300 0.509 0.000 1.204 271 P CA 0.681 64.032 63.100 0.418 0.000 0.768 271 P CB 0.724 32.589 31.700 0.275 0.000 0.842 272 N N 0.259 119.279 118.700 0.533 0.000 2.965 272 N HA -0.212 4.529 4.740 0.000 0.000 0.232 272 N C -1.067 174.652 175.510 0.349 0.000 0.913 272 N CA 1.157 54.443 53.050 0.393 0.000 0.981 272 N CB -1.914 36.641 38.487 0.114 0.000 1.077 272 N HN 0.388 nan 8.380 nan 0.000 0.589 273 Y N 0.304 120.884 120.300 0.466 0.000 2.488 273 Y HA 0.571 5.122 4.550 0.000 0.000 0.325 273 Y C 0.664 176.838 175.900 0.457 0.000 1.204 273 Y CA -0.235 58.091 58.100 0.376 0.000 1.229 273 Y CB 1.266 39.868 38.460 0.238 0.000 1.274 273 Y HN 0.092 nan 8.280 nan 0.000 0.493 274 H N 2.084 121.236 119.070 0.137 0.000 2.934 274 H HA 0.290 4.846 4.556 0.000 0.000 0.340 274 H C -2.024 173.062 175.328 -0.403 0.000 1.008 274 H CA -0.608 55.498 56.048 0.097 0.000 1.317 274 H CB 0.915 30.907 29.762 0.384 0.000 1.670 274 H HN 0.686 nan 8.280 nan 0.000 0.516 275 Y N 2.783 122.606 120.300 -0.795 0.000 2.364 275 Y HA 0.382 4.932 4.550 0.000 0.000 0.340 275 Y C 0.056 175.795 175.900 -0.270 0.000 0.975 275 Y CA -0.455 57.343 58.100 -0.502 0.000 1.089 275 Y CB 1.964 40.066 38.460 -0.597 0.000 1.192 275 Y HN 0.539 nan 8.280 nan 0.000 0.454 276 E N 1.324 121.540 120.200 0.026 0.000 2.392 276 E HA 0.212 4.562 4.350 0.000 0.000 0.279 276 E C -1.262 175.397 176.600 0.098 0.000 0.964 276 E CA -1.042 55.407 56.400 0.082 0.000 0.777 276 E CB 1.964 31.718 29.700 0.090 0.000 1.249 276 E HN 0.679 nan 8.360 nan 0.000 0.449 277 E N 0.138 120.413 120.200 0.125 0.000 2.160 277 E HA -0.243 4.107 4.350 0.000 0.000 0.180 277 E C -0.730 175.936 176.600 0.111 0.000 1.452 277 E CA 0.123 56.595 56.400 0.120 0.000 0.683 277 E CB -1.653 28.098 29.700 0.085 0.000 1.072 277 E HN 0.299 nan 8.360 nan 0.000 0.332 278 c N 1.537 120.218 118.600 0.135 0.000 2.644 278 c HA 0.203 4.773 4.570 0.000 0.000 0.417 278 c C 1.155 175.336 174.090 0.151 0.000 1.304 278 c CA -0.338 56.082 56.329 0.151 0.000 2.035 278 c CB 0.683 43.295 42.510 0.171 0.000 2.673 278 c HN 0.440 nan 8.230 nan 0.000 0.602 279 S N 1.980 117.780 115.700 0.167 0.000 2.461 279 S HA 0.372 4.842 4.470 0.000 0.000 0.322 279 S C -0.312 174.411 174.600 0.205 0.000 1.063 279 S CA -0.448 57.867 58.200 0.192 0.000 1.120 279 S CB 0.229 63.550 63.200 0.201 0.000 0.968 279 S HN 0.827 nan 8.310 nan 0.000 0.467 280 c N 3.634 122.353 118.600 0.199 0.000 2.397 280 c HA 0.880 5.450 4.570 0.000 0.000 0.343 280 c C -0.423 173.818 174.090 0.251 0.000 1.188 280 c CA -0.964 55.450 56.329 0.141 0.000 1.992 280 c CB -0.301 42.283 42.510 0.124 0.000 2.358 280 c HN 0.926 nan 8.230 nan 0.000 0.518 281 Y N 0.287 120.637 120.300 0.083 0.000 2.581 281 Y HA 0.741 5.291 4.550 0.000 0.000 0.337 281 Y C -3.190 172.732 175.900 0.038 0.000 1.108 281 Y CA -2.714 55.459 58.100 0.123 0.000 1.033 281 Y CB 0.663 39.262 38.460 0.232 0.000 1.318 281 Y HN 0.449 nan 8.280 nan 0.000 0.459 282 P HA 0.285 nan 4.420 nan 0.000 0.279 282 P C -1.232 176.153 177.300 0.142 0.000 1.252 282 P CA -0.305 62.834 63.100 0.065 0.000 0.811 282 P CB 1.594 33.357 31.700 0.104 0.000 1.035 283 N N 0.873 119.580 118.700 0.013 0.000 2.905 283 N HA 0.306 5.046 4.740 0.000 0.000 0.255 283 N C -0.702 174.782 175.510 -0.043 0.000 1.199 283 N CA 0.268 53.336 53.050 0.029 0.000 0.911 283 N CB 0.305 38.831 38.487 0.064 0.000 1.550 283 N HN 0.560 nan 8.380 nan 0.000 0.599 284 A N 2.195 124.999 122.820 -0.027 0.000 2.800 284 A HA 0.096 4.416 4.320 0.000 0.000 0.292 284 A C 1.437 178.993 177.584 -0.047 0.000 1.474 284 A CA 1.902 53.918 52.037 -0.035 0.000 0.744 284 A CB -2.081 16.892 19.000 -0.045 0.000 1.044 284 A HN 2.144 nan 8.150 nan 0.000 0.489 285 G N -2.082 106.694 108.800 -0.040 0.000 2.162 285 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 285 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 285 G C -0.125 174.714 174.900 -0.102 0.000 0.976 285 G CA 1.168 46.243 45.100 -0.043 0.000 0.655 285 G HN 1.418 nan 8.290 nan 0.000 0.533 286 E N -1.105 119.001 120.200 -0.156 0.000 2.378 286 E HA 0.726 5.076 4.350 0.000 0.000 0.265 286 E C -0.920 175.448 176.600 -0.387 0.000 0.932 286 E CA -1.194 55.046 56.400 -0.267 0.000 0.795 286 E CB 1.614 31.181 29.700 -0.222 0.000 1.296 286 E HN 0.095 nan 8.360 nan 0.000 0.438 287 I N 0.726 120.902 120.570 -0.658 0.000 2.441 287 I HA 0.272 4.442 4.170 0.000 0.000 0.295 287 I C -0.211 175.428 176.117 -0.796 0.000 0.994 287 I CA -0.161 60.664 61.300 -0.791 0.000 1.144 287 I CB 2.010 39.303 38.000 -1.177 0.000 1.314 287 I HN 0.318 nan 8.210 nan 0.000 0.445 288 T N 4.244 118.343 114.554 -0.759 0.000 2.841 288 T HA 0.552 4.902 4.350 0.000 0.000 0.283 288 T C -1.107 173.329 174.700 -0.440 0.000 1.000 288 T CA -0.394 61.339 62.100 -0.612 0.000 0.977 288 T CB 1.002 69.415 68.868 -0.759 0.000 0.979 288 T HN 0.547 nan 8.240 nan 0.000 0.446 289 c N 2.937 121.504 118.600 -0.055 0.000 2.396 289 c HA 0.711 5.281 4.570 0.000 0.000 0.321 289 c C -0.011 174.238 174.090 0.266 0.000 1.233 289 c CA -0.908 55.487 56.329 0.111 0.000 1.440 289 c CB 0.680 43.286 42.510 0.160 0.000 2.110 289 c HN 0.693 nan 8.230 nan 0.000 0.473 290 V N 2.699 122.762 119.914 0.248 0.000 2.398 290 V HA 0.546 4.666 4.120 0.000 0.000 0.286 290 V C 0.232 176.420 176.094 0.156 0.000 1.026 290 V CA -0.067 62.375 62.300 0.237 0.000 0.868 290 V CB 1.014 32.960 31.823 0.205 0.000 0.982 290 V HN 1.145 nan 8.190 nan 0.000 0.443 291 c N 3.681 122.343 118.600 0.102 0.000 3.082 291 c HA 0.730 5.300 4.570 0.000 0.000 0.384 291 c C 0.191 174.265 174.090 -0.026 0.000 1.832 291 c CA -1.015 55.353 56.329 0.064 0.000 1.605 291 c CB 1.581 44.178 42.510 0.144 0.000 2.303 291 c HN 0.914 nan 8.230 nan 0.000 0.473 292 R N 1.190 121.673 120.500 -0.028 0.000 2.387 292 R HA 0.430 4.770 4.340 0.000 0.000 0.314 292 R C -1.664 174.645 176.300 0.016 0.000 0.958 292 R CA 0.005 56.084 56.100 -0.035 0.000 0.846 292 R CB 0.913 31.184 30.300 -0.049 0.000 1.147 292 R HN 0.831 nan 8.270 nan 0.000 0.447 293 D N 3.377 123.809 120.400 0.053 0.000 2.454 293 D HA 0.086 4.726 4.640 0.000 0.000 0.225 293 D C -0.333 176.092 176.300 0.208 0.000 1.081 293 D CA -0.332 53.794 54.000 0.210 0.000 0.864 293 D CB 1.226 42.150 40.800 0.207 0.000 1.040 293 D HN 0.671 nan 8.370 nan 0.000 0.517 294 N N 3.053 121.955 118.700 0.336 0.000 2.353 294 N HA 0.018 4.758 4.740 0.000 0.000 0.185 294 N C 0.923 176.475 175.510 0.071 0.000 1.098 294 N CA 0.068 53.224 53.050 0.176 0.000 0.872 294 N CB 0.138 38.781 38.487 0.261 0.000 0.970 294 N HN 0.498 nan 8.380 nan 0.000 0.467 295 W N 1.102 122.166 121.300 -0.394 0.000 2.619 295 W HA 0.065 4.725 4.660 0.000 0.000 0.309 295 W C 0.195 176.605 176.519 -0.181 0.000 1.126 295 W CA 1.763 58.812 57.345 -0.493 0.000 1.472 295 W CB -0.647 28.253 29.460 -0.933 0.000 1.164 295 W HN 0.297 nan 8.180 nan 0.000 0.503 296 H N -1.458 117.438 119.070 -0.291 0.000 3.074 296 H HA 0.545 5.101 4.556 0.000 0.000 0.227 296 H C -0.436 174.663 175.328 -0.381 0.000 1.365 296 H CA -1.020 54.766 56.048 -0.436 0.000 1.078 296 H CB -0.363 28.897 29.762 -0.836 0.000 2.347 296 H HN 0.100 nan 8.280 nan 0.000 0.567 297 G N -0.483 108.278 108.800 -0.064 0.000 2.732 297 G HA2 0.414 4.374 3.960 0.000 0.000 0.295 297 G HA3 0.414 4.374 3.960 0.000 0.000 0.295 297 G C -0.012 174.818 174.900 -0.116 0.000 1.456 297 G CA -0.586 44.414 45.100 -0.167 0.000 1.050 297 G HN 0.142 nan 8.290 nan 0.000 0.525 298 S N 1.029 116.592 115.700 -0.227 0.000 2.496 298 S HA 0.007 4.477 4.470 0.000 0.000 0.224 298 S C 1.280 175.817 174.600 -0.105 0.000 0.996 298 S CA 0.021 58.085 58.200 -0.228 0.000 0.927 298 S CB -0.125 62.776 63.200 -0.498 0.000 0.774 298 S HN 0.823 nan 8.310 nan 0.000 0.524 299 N N 1.754 120.437 118.700 -0.029 0.000 2.476 299 N HA 0.260 5.001 4.740 0.000 0.000 0.276 299 N C -0.608 174.975 175.510 0.122 0.000 1.204 299 N CA -0.569 52.556 53.050 0.125 0.000 0.974 299 N CB 0.710 39.304 38.487 0.178 0.000 1.204 299 N HN 0.043 nan 8.380 nan 0.000 0.543 300 R N -0.163 120.376 120.500 0.065 0.000 2.532 300 R HA 0.465 4.805 4.340 0.000 0.000 0.295 300 R C -2.184 173.964 176.300 -0.252 0.000 0.968 300 R CA -1.640 54.430 56.100 -0.050 0.000 0.916 300 R CB 1.628 31.891 30.300 -0.061 0.000 1.124 300 R HN 0.536 nan 8.270 nan 0.000 0.463 301 P HA 0.145 nan 4.420 nan 0.000 0.277 301 P C -0.814 176.288 177.300 -0.329 0.000 1.240 301 P CA -0.231 62.132 63.100 -1.228 0.000 0.798 301 P CB 0.909 31.624 31.700 -1.641 0.000 0.979 302 W N 0.363 121.579 121.300 -0.140 0.000 3.032 302 W HA 0.674 5.334 4.660 0.000 0.000 0.341 302 W C -2.265 174.403 176.519 0.249 0.000 1.202 302 W CA -1.239 56.174 57.345 0.112 0.000 1.132 302 W CB 0.911 30.415 29.460 0.072 0.000 1.465 302 W HN 0.036 nan 8.180 nan 0.000 0.576 303 V N 1.710 122.019 119.914 0.658 0.000 2.891 303 V HA 0.507 4.627 4.120 0.000 0.000 0.304 303 V C -0.479 175.899 176.094 0.474 0.000 1.171 303 V CA -0.766 61.782 62.300 0.414 0.000 0.943 303 V CB 1.446 33.285 31.823 0.028 0.000 1.037 303 V HN 0.710 nan 8.190 nan 0.000 0.427 304 S N 3.303 119.289 115.700 0.477 0.000 2.547 304 S HA 0.962 5.432 4.470 0.000 0.000 0.281 304 S C -1.091 173.635 174.600 0.210 0.000 1.118 304 S CA -0.677 57.599 58.200 0.126 0.000 0.947 304 S CB 2.090 65.333 63.200 0.072 0.000 1.053 304 S HN 1.234 nan 8.310 nan 0.000 0.482 305 F N 0.133 120.080 119.950 -0.005 0.000 2.643 305 F HA 0.790 5.317 4.527 0.000 0.000 0.314 305 F C -0.509 175.209 175.800 -0.136 0.000 1.096 305 F CA -1.110 56.877 58.000 -0.021 0.000 0.953 305 F CB 0.658 39.652 39.000 -0.009 0.000 1.345 305 F HN 0.650 nan 8.300 nan 0.000 0.468 309 N N 1.048 119.824 118.700 0.126 0.000 2.270 309 N HA 0.144 4.884 4.740 0.000 0.000 0.198 309 N C -0.117 175.449 175.510 0.094 0.000 1.117 309 N CA 0.413 53.527 53.050 0.107 0.000 0.845 309 N CB 0.710 39.233 38.487 0.059 0.000 0.980 309 N HN 0.081 nan 8.380 nan 0.000 0.486 310 L N 0.247 121.545 121.223 0.125 0.000 4.140 310 L HA -0.221 4.119 4.340 0.000 0.000 0.406 310 L C -0.444 176.498 176.870 0.119 0.000 1.175 310 L CA 0.559 55.436 54.840 0.061 0.000 0.939 310 L CB -2.180 39.860 42.059 -0.032 0.000 2.105 310 L HN 0.228 nan 8.230 nan 0.000 0.803 311 E N 0.089 120.353 120.200 0.108 0.000 2.194 311 E HA 0.493 4.843 4.350 0.000 0.000 0.284 311 E C -0.114 176.560 176.600 0.123 0.000 1.035 311 E CA -0.361 56.055 56.400 0.026 0.000 0.836 311 E CB 0.668 30.363 29.700 -0.008 0.000 1.070 311 E HN 0.405 nan 8.360 nan 0.000 0.401 312 Y N 0.249 120.577 120.300 0.047 0.000 2.686 312 Y HA 0.615 5.165 4.550 0.000 0.000 0.330 312 Y C -0.423 175.529 175.900 0.086 0.000 1.082 312 Y CA -1.229 56.930 58.100 0.099 0.000 1.158 312 Y CB 1.297 39.794 38.460 0.062 0.000 1.333 312 Y HN 0.278 nan 8.280 nan 0.000 0.519 313 Q N 1.143 121.202 119.800 0.431 0.000 2.418 313 Q HA 0.692 5.032 4.340 0.000 0.000 0.282 313 Q C -1.459 174.678 176.000 0.229 0.000 1.044 313 Q CA -1.010 54.978 55.803 0.308 0.000 0.813 313 Q CB 3.595 32.571 28.738 0.397 0.000 1.428 313 Q HN 0.810 nan 8.270 nan 0.000 0.402 314 I N -2.732 117.750 120.570 -0.148 0.000 3.074 314 I HA 1.012 5.182 4.170 0.000 0.000 0.310 314 I C -0.163 175.330 176.117 -1.040 0.000 1.153 314 I CA -0.858 60.049 61.300 -0.656 0.000 0.993 314 I CB 2.480 40.138 38.000 -0.570 0.000 1.237 314 I HN 0.709 nan 8.210 nan 0.000 0.443 315 G N 1.358 109.330 108.800 -1.380 0.000 2.348 315 G HA2 0.502 4.462 3.960 0.000 0.000 0.296 315 G HA3 0.502 4.462 3.960 0.000 0.000 0.296 315 G C -2.550 171.885 174.900 -0.775 0.000 1.258 315 G CA -0.607 44.024 45.100 -0.783 0.000 0.868 315 G HN 0.575 nan 8.290 nan 0.000 0.488 316 Y N -0.298 119.774 120.300 -0.381 0.000 2.442 316 Y HA 0.546 5.096 4.550 0.000 0.000 0.344 316 Y C 0.769 176.619 175.900 -0.085 0.000 0.976 316 Y CA -0.723 57.251 58.100 -0.210 0.000 1.040 316 Y CB 2.003 40.308 38.460 -0.258 0.000 1.228 316 Y HN 0.453 nan 8.280 nan 0.000 0.451 317 I N 3.380 123.939 120.570 -0.019 0.000 2.845 317 I HA -0.186 3.984 4.170 0.000 0.000 0.290 317 I C 0.472 176.555 176.117 -0.056 0.000 1.202 317 I CA 0.425 61.597 61.300 -0.212 0.000 1.406 317 I CB 0.161 38.050 38.000 -0.186 0.000 1.383 317 I HN 0.804 nan 8.210 nan 0.000 0.549 318 c N 3.531 122.089 118.600 -0.070 0.000 2.539 318 c HA -0.018 4.552 4.570 0.000 0.000 0.271 318 c C 1.686 175.748 174.090 -0.046 0.000 1.412 318 c CA -0.197 56.119 56.329 -0.020 0.000 1.729 318 c CB -1.477 41.032 42.510 -0.001 0.000 1.739 318 c HN 0.845 nan 8.230 nan 0.000 0.570 319 S N 1.323 116.976 115.700 -0.078 0.000 2.537 319 S HA 0.321 4.791 4.470 0.000 0.000 0.286 319 S C 1.395 175.826 174.600 -0.281 0.000 1.299 319 S CA 0.350 58.466 58.200 -0.140 0.000 1.067 319 S CB 0.654 63.772 63.200 -0.137 0.000 0.864 319 S HN 0.619 nan 8.310 nan 0.000 0.494 320 G N 3.535 112.119 108.800 -0.359 0.000 2.708 320 G HA2 0.047 4.007 3.960 0.000 0.000 0.210 320 G HA3 0.047 4.007 3.960 0.000 0.000 0.210 320 G C 0.218 174.552 174.900 -0.943 0.000 1.141 320 G CA 0.037 44.699 45.100 -0.731 0.000 0.788 320 G HN 0.650 nan 8.290 nan 0.000 0.531 321 V N 2.189 121.788 119.914 -0.525 0.000 2.299 321 V HA 0.284 4.404 4.120 0.000 0.000 0.255 321 V C -0.211 175.675 176.094 -0.346 0.000 1.100 321 V CA -0.876 61.184 62.300 -0.400 0.000 0.938 321 V CB -0.556 31.087 31.823 -0.300 0.000 1.139 321 V HN 0.186 nan 8.190 nan 0.000 0.490 322 F N 2.256 122.144 119.950 -0.103 0.000 2.484 322 F HA 0.332 4.859 4.527 0.000 0.000 0.360 322 F C 1.659 177.379 175.800 -0.134 0.000 1.101 322 F CA 0.286 58.223 58.000 -0.104 0.000 1.251 322 F CB 0.924 39.873 39.000 -0.085 0.000 1.132 322 F HN 0.501 nan 8.300 nan 0.000 0.570 323 G N 1.086 109.920 108.800 0.058 0.000 2.603 323 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 323 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 323 G C 0.257 175.117 174.900 -0.067 0.000 1.140 323 G CA 0.056 45.114 45.100 -0.070 0.000 0.800 323 G HN 0.513 nan 8.290 nan 0.000 0.533 324 D N 0.006 120.393 120.400 -0.022 0.000 2.411 324 D HA 0.230 4.870 4.640 0.000 0.000 0.251 324 D C -0.450 175.832 176.300 -0.030 0.000 1.201 324 D CA -0.401 53.573 54.000 -0.043 0.000 0.996 324 D CB 0.683 41.456 40.800 -0.045 0.000 1.101 324 D HN 0.103 nan 8.370 nan 0.000 0.504 325 N N 0.708 119.389 118.700 -0.031 0.000 2.478 325 N HA 0.226 4.966 4.740 0.000 0.000 0.291 325 N C -3.022 172.494 175.510 0.010 0.000 1.090 325 N CA -1.305 51.751 53.050 0.010 0.000 0.911 325 N CB 2.427 40.940 38.487 0.044 0.000 1.546 325 N HN 0.087 nan 8.380 nan 0.000 0.500 326 P HA 0.239 nan 4.420 nan 0.000 0.273 326 P C -0.785 176.519 177.300 0.005 0.000 1.250 326 P CA 0.091 63.233 63.100 0.070 0.000 0.793 326 P CB 1.048 32.812 31.700 0.107 0.000 1.011 327 R N -1.532 118.960 120.500 -0.013 0.000 2.741 327 R HA 0.608 4.948 4.340 0.000 0.000 0.276 327 R C -3.060 173.200 176.300 -0.067 0.000 1.028 327 R CA -1.842 54.210 56.100 -0.080 0.000 0.865 327 R CB 0.303 30.584 30.300 -0.033 0.000 1.268 327 R HN 0.171 nan 8.270 nan 0.000 0.475 328 P HA 0.170 nan 4.420 nan 0.000 0.297 328 P C -0.924 176.447 177.300 0.118 0.000 1.307 328 P CA -0.599 62.472 63.100 -0.047 0.000 0.773 328 P CB 0.494 32.103 31.700 -0.152 0.000 1.265 329 N N 0.473 119.245 118.700 0.120 0.000 2.508 329 N HA 0.047 4.787 4.740 0.000 0.000 0.264 329 N C -0.222 175.421 175.510 0.222 0.000 1.216 329 N CA 0.121 53.251 53.050 0.134 0.000 0.943 329 N CB -0.190 38.342 38.487 0.076 0.000 1.113 329 N HN 0.314 nan 8.380 nan 0.000 0.447 330 D N 0.927 121.401 120.400 0.123 0.000 2.433 330 D HA 0.076 4.716 4.640 0.000 0.000 0.274 330 D C 0.890 177.161 176.300 -0.049 0.000 1.344 330 D CA 0.456 54.428 54.000 -0.046 0.000 0.989 330 D CB 0.200 40.948 40.800 -0.086 0.000 1.116 330 D HN 0.566 nan 8.370 nan 0.000 0.533 331 G N 1.521 110.305 108.800 -0.026 0.000 3.387 331 G HA2 0.276 4.236 3.960 0.000 0.000 0.194 331 G HA3 0.276 4.236 3.960 0.000 0.000 0.194 331 G C -0.343 174.508 174.900 -0.080 0.000 1.417 331 G CA -0.279 44.827 45.100 0.010 0.000 0.777 331 G HN 0.317 nan 8.290 nan 0.000 0.721 332 T N 0.717 115.287 114.554 0.026 0.000 2.795 332 T HA 0.588 4.938 4.350 0.000 0.000 0.282 332 T C 0.562 175.307 174.700 0.075 0.000 0.980 332 T CA 0.130 62.226 62.100 -0.007 0.000 1.012 332 T CB 1.289 70.160 68.868 0.005 0.000 0.936 332 T HN 0.632 nan 8.240 nan 0.000 0.457 340 P HA -0.073 nan 4.420 nan 0.000 0.255 340 P C 0.188 177.020 177.300 -0.779 0.000 1.114 340 P CA 0.342 62.634 63.100 -1.348 0.000 0.765 340 P CB 0.284 31.082 31.700 -1.503 0.000 0.694 341 V N 3.907 123.486 119.914 -0.558 0.000 2.406 341 V HA 0.073 4.193 4.120 0.000 0.000 0.272 341 V C 1.876 177.715 176.094 -0.426 0.000 1.043 341 V CA 0.733 62.773 62.300 -0.432 0.000 0.915 341 V CB 0.919 32.480 31.823 -0.437 0.000 0.988 341 V HN 0.701 nan 8.190 nan 0.000 0.466 342 S N 2.526 118.002 115.700 -0.373 0.000 2.470 342 S HA -0.017 4.453 4.470 0.000 0.000 0.222 342 S C 1.127 175.589 174.600 -0.232 0.000 1.024 342 S CA 0.361 58.375 58.200 -0.310 0.000 0.931 342 S CB -0.065 62.966 63.200 -0.281 0.000 0.791 342 S HN 0.850 nan 8.310 nan 0.000 0.513 343 S N 2.611 118.165 115.700 -0.242 0.000 2.457 343 S HA 0.327 4.797 4.470 0.000 0.000 0.294 343 S C 0.522 174.999 174.600 -0.206 0.000 1.201 343 S CA -0.304 57.779 58.200 -0.194 0.000 1.112 343 S CB -0.271 62.827 63.200 -0.169 0.000 1.018 343 S HN 0.501 nan 8.310 nan 0.000 0.511 344 N N 2.204 120.825 118.700 -0.132 0.000 2.967 344 N HA -0.140 4.600 4.740 0.000 0.000 0.212 344 N C 0.754 176.216 175.510 -0.079 0.000 0.884 344 N CA 1.458 54.453 53.050 -0.091 0.000 1.030 344 N CB -1.563 36.863 38.487 -0.101 0.000 1.018 344 N HN 0.881 nan 8.380 nan 0.000 0.596 345 G N -0.109 108.614 108.800 -0.129 0.000 3.332 345 G HA2 0.425 4.385 3.960 0.000 0.000 0.242 345 G HA3 0.425 4.385 3.960 0.000 0.000 0.242 345 G C 0.839 175.733 174.900 -0.010 0.000 1.276 345 G CA 0.668 45.713 45.100 -0.092 0.000 0.988 345 G HN 0.508 nan 8.290 nan 0.000 0.517 346 A N -0.239 122.600 122.820 0.032 0.000 2.734 346 A HA 0.607 4.927 4.320 0.000 0.000 0.279 346 A C -0.037 177.669 177.584 0.204 0.000 1.386 346 A CA -0.353 51.739 52.037 0.092 0.000 0.987 346 A CB -0.265 18.775 19.000 0.066 0.000 1.041 346 A HN 0.511 nan 8.150 nan 0.000 0.569 347 Y N -1.852 118.467 120.300 0.032 0.000 2.484 347 Y HA 0.508 5.058 4.550 0.000 0.000 0.246 347 Y C 0.280 176.219 175.900 0.065 0.000 1.814 347 Y CA -0.164 57.968 58.100 0.054 0.000 1.030 347 Y CB 0.108 38.597 38.460 0.049 0.000 3.633 347 Y HN 0.825 nan 8.280 nan 0.000 0.281 348 G N 0.349 108.636 108.800 -0.856 0.000 2.352 348 G HA2 0.482 4.442 3.960 0.000 0.000 0.283 348 G HA3 0.482 4.442 3.960 0.000 0.000 0.283 348 G C -2.333 172.251 174.900 -0.528 0.000 1.308 348 G CA -0.034 44.751 45.100 -0.526 0.000 0.892 348 G HN 1.311 nan 8.290 nan 0.000 0.504 349 V N -0.084 119.659 119.914 -0.284 0.000 3.023 349 V HA 0.640 4.760 4.120 0.000 0.000 0.294 349 V C -0.294 175.588 176.094 -0.353 0.000 1.324 349 V CA -0.592 61.547 62.300 -0.269 0.000 0.979 349 V CB 1.850 33.637 31.823 -0.060 0.000 1.093 349 V HN 1.117 nan 8.190 nan 0.000 0.434 350 K N 3.678 123.628 120.400 -0.751 0.000 2.447 350 K HA 0.526 4.847 4.320 0.000 0.000 0.281 350 K C 0.051 176.525 176.600 -0.210 0.000 1.031 350 K CA 0.990 56.970 56.287 -0.512 0.000 1.019 350 K CB 0.526 32.629 32.500 -0.662 0.000 0.918 350 K HN 1.022 nan 8.250 nan 0.000 0.476 351 G N 2.792 111.543 108.800 -0.082 0.000 2.788 351 G HA2 0.667 4.627 3.960 0.000 0.000 0.293 351 G HA3 0.667 4.627 3.960 0.000 0.000 0.293 351 G C -1.503 173.440 174.900 0.070 0.000 1.392 351 G CA -0.928 44.168 45.100 -0.007 0.000 0.810 351 G HN 0.621 nan 8.290 nan 0.000 0.508 352 F N -2.129 117.750 119.950 -0.118 0.000 2.824 352 F HA 0.919 5.446 4.527 0.000 0.000 0.330 352 F C -0.414 175.310 175.800 -0.127 0.000 1.175 352 F CA -1.695 56.220 58.000 -0.142 0.000 0.974 352 F CB 1.640 40.488 39.000 -0.254 0.000 1.430 352 F HN 0.590 nan 8.300 nan 0.000 0.507 353 S N -0.271 115.355 115.700 -0.124 0.000 2.558 353 S HA 0.619 5.089 4.470 0.000 0.000 0.277 353 S C -2.001 172.681 174.600 0.137 0.000 1.143 353 S CA -0.648 57.527 58.200 -0.042 0.000 0.865 353 S CB 1.131 64.374 63.200 0.071 0.000 1.102 353 S HN 0.556 nan 8.310 nan 0.000 0.454 354 F N 2.349 122.587 119.950 0.481 0.000 2.467 354 F HA 0.486 5.013 4.527 0.000 0.000 0.336 354 F C 0.325 176.349 175.800 0.374 0.000 1.123 354 F CA -0.690 57.527 58.000 0.363 0.000 0.964 354 F CB 1.473 40.683 39.000 0.349 0.000 1.136 354 F HN 0.332 nan 8.300 nan 0.000 0.447 355 K N 4.081 124.640 120.400 0.265 0.000 2.258 355 K HA 0.318 4.638 4.320 0.000 0.000 0.284 355 K C -1.868 174.634 176.600 -0.162 0.000 1.051 355 K CA -0.301 55.878 56.287 -0.180 0.000 0.923 355 K CB 0.543 32.373 32.500 -1.117 0.000 1.046 355 K HN 0.625 nan 8.250 nan 0.000 0.474 356 Y N 3.672 124.033 120.300 0.103 0.000 2.376 356 Y HA 0.260 4.810 4.550 0.000 0.000 0.326 356 Y C 0.955 176.895 175.900 0.067 0.000 0.970 356 Y CA 0.404 58.582 58.100 0.130 0.000 1.248 356 Y CB 1.686 40.316 38.460 0.284 0.000 1.117 356 Y HN 1.069 nan 8.280 nan 0.000 0.476 357 G N 2.875 111.706 108.800 0.051 0.000 2.622 357 G HA2 -0.403 3.557 3.960 0.000 0.000 0.307 357 G HA3 -0.403 3.557 3.960 0.000 0.000 0.307 357 G C 0.915 175.787 174.900 -0.047 0.000 1.226 357 G CA 0.718 45.827 45.100 0.014 0.000 0.997 357 G HN 0.624 nan 8.290 nan 0.000 0.551 358 N N 2.648 121.367 118.700 0.032 0.000 2.322 358 N HA 0.198 4.938 4.740 0.000 0.000 0.194 358 N C 1.065 176.633 175.510 0.097 0.000 1.126 358 N CA 0.922 54.005 53.050 0.056 0.000 0.845 358 N CB 0.457 38.990 38.487 0.077 0.000 0.976 358 N HN 0.776 nan 8.380 nan 0.000 0.475 359 G N 0.281 109.141 108.800 0.100 0.000 2.535 359 G HA2 0.535 4.495 3.960 0.000 0.000 0.303 359 G HA3 0.535 4.495 3.960 0.000 0.000 0.303 359 G C -0.417 174.580 174.900 0.162 0.000 1.237 359 G CA -0.273 44.809 45.100 -0.029 0.000 0.986 359 G HN -0.035 nan 8.290 nan 0.000 0.494 360 V N -2.625 117.293 119.914 0.006 0.000 2.888 360 V HA 0.508 4.629 4.120 0.000 0.000 0.309 360 V C -1.588 174.736 176.094 0.383 0.000 1.114 360 V CA -1.152 61.353 62.300 0.343 0.000 0.940 360 V CB 1.858 33.872 31.823 0.319 0.000 1.021 360 V HN 0.765 nan 8.190 nan 0.000 0.426 361 W N 3.334 125.022 121.300 0.647 0.000 2.314 361 W HA 0.778 5.438 4.660 0.000 0.000 0.310 361 W C -0.309 176.352 176.519 0.237 0.000 1.075 361 W CA -0.213 57.488 57.345 0.595 0.000 1.253 361 W CB 1.497 31.452 29.460 0.825 0.000 1.238 361 W HN 0.450 nan 8.180 nan 0.000 0.440 362 I N 3.853 124.557 120.570 0.224 0.000 2.404 362 I HA 0.520 4.690 4.170 0.000 0.000 0.293 362 I C 0.762 176.640 176.117 -0.399 0.000 0.992 362 I CA -0.721 60.496 61.300 -0.138 0.000 1.149 362 I CB 1.399 39.282 38.000 -0.195 0.000 1.315 362 I HN 0.439 nan 8.210 nan 0.000 0.446 363 G N 5.347 113.634 108.800 -0.856 0.000 2.371 363 G HA2 0.815 4.775 3.960 0.000 0.000 0.326 363 G HA3 0.815 4.775 3.960 0.000 0.000 0.326 363 G C -0.877 173.442 174.900 -0.968 0.000 1.127 363 G CA -0.487 44.014 45.100 -0.997 0.000 0.885 363 G HN 0.785 nan 8.290 nan 0.000 0.477 364 R N -0.726 118.953 120.500 -1.369 0.000 2.728 364 R HA 0.595 4.935 4.340 0.000 0.000 0.274 364 R C -0.394 175.396 176.300 -0.850 0.000 1.030 364 R CA -0.817 54.776 56.100 -0.845 0.000 0.876 364 R CB 0.327 30.353 30.300 -0.457 0.000 1.259 364 R HN 0.635 nan 8.270 nan 0.000 0.468 365 T N -0.909 113.489 114.554 -0.259 0.000 2.898 365 T HA 0.223 4.574 4.350 0.000 0.000 0.301 365 T C 0.700 175.341 174.700 -0.098 0.000 1.049 365 T CA -0.611 61.468 62.100 -0.034 0.000 1.095 365 T CB 1.191 70.126 68.868 0.111 0.000 0.976 365 T HN 0.680 nan 8.240 nan 0.000 0.539 366 K N 0.771 121.154 120.400 -0.029 0.000 2.116 366 K HA 0.046 4.366 4.320 0.000 0.000 0.203 366 K C 1.533 178.125 176.600 -0.014 0.000 1.052 366 K CA 0.526 56.790 56.287 -0.038 0.000 0.952 366 K CB -0.097 32.397 32.500 -0.010 0.000 0.729 366 K HN 0.609 nan 8.250 nan 0.000 0.446 367 S N 0.607 116.313 115.700 0.012 0.000 2.603 367 S HA 0.023 4.494 4.470 0.000 0.000 0.268 367 S C 1.110 175.730 174.600 0.033 0.000 1.317 367 S CA -0.283 57.929 58.200 0.021 0.000 1.012 367 S CB 1.145 64.365 63.200 0.034 0.000 0.926 367 S HN 0.359 nan 8.310 nan 0.000 0.539 368 T N 0.843 115.419 114.554 0.036 0.000 3.086 368 T HA 0.252 4.602 4.350 0.000 0.000 0.250 368 T C 0.858 175.592 174.700 0.058 0.000 1.074 368 T CA -0.074 62.051 62.100 0.042 0.000 0.988 368 T CB -0.196 68.695 68.868 0.038 0.000 0.988 368 T HN 0.568 nan 8.240 nan 0.000 0.530 369 N N 0.862 119.606 118.700 0.074 0.000 2.564 369 N HA 0.219 4.959 4.740 0.000 0.000 0.202 369 N C 0.300 175.898 175.510 0.148 0.000 1.052 369 N CA 0.144 53.253 53.050 0.098 0.000 0.872 369 N CB 0.642 39.177 38.487 0.080 0.000 1.303 369 N HN 0.266 nan 8.380 nan 0.000 0.440 370 S N 0.382 116.181 115.700 0.164 0.000 2.722 370 S HA 0.429 4.899 4.470 0.000 0.000 0.292 370 S C 0.336 175.095 174.600 0.266 0.000 1.135 370 S CA -0.614 57.740 58.200 0.256 0.000 1.003 370 S CB 1.853 65.249 63.200 0.327 0.000 1.067 370 S HN 0.079 nan 8.310 nan 0.000 0.546 371 R N 1.735 122.454 120.500 0.365 0.000 4.390 371 R HA 0.252 4.592 4.340 0.000 0.000 0.229 371 R C -0.536 176.019 176.300 0.425 0.000 1.674 371 R CA -0.180 56.130 56.100 0.350 0.000 1.526 371 R CB -0.147 30.357 30.300 0.339 0.000 1.418 371 R HN 0.572 nan 8.270 nan 0.000 0.790 372 S N -0.481 115.386 115.700 0.278 0.000 2.500 372 S HA 0.804 5.274 4.470 0.000 0.000 0.301 372 S C 0.338 175.002 174.600 0.107 0.000 1.092 372 S CA -0.495 57.781 58.200 0.125 0.000 1.030 372 S CB 2.222 65.311 63.200 -0.185 0.000 1.031 372 S HN 0.590 nan 8.310 nan 0.000 0.483 373 G N 0.888 109.762 108.800 0.123 0.000 2.846 373 G HA2 0.121 4.081 3.960 0.000 0.000 0.660 373 G HA3 0.121 4.081 3.960 0.000 0.000 0.660 373 G C -1.093 173.979 174.900 0.287 0.000 1.464 373 G CA -0.406 44.784 45.100 0.150 0.000 0.891 373 G HN 1.440 nan 8.290 nan 0.000 0.552 374 F N 0.685 120.680 119.950 0.075 0.000 2.672 374 F HA 0.609 5.136 4.527 0.000 0.000 0.311 374 F C -0.483 175.338 175.800 0.035 0.000 1.113 374 F CA 0.023 58.058 58.000 0.059 0.000 0.996 374 F CB 1.742 40.814 39.000 0.121 0.000 1.286 374 F HN 1.045 nan 8.300 nan 0.000 0.441 375 E N 5.111 125.064 120.200 -0.412 0.000 2.390 375 E HA 0.541 4.891 4.350 0.000 0.000 0.277 375 E C -1.882 174.496 176.600 -0.370 0.000 0.939 375 E CA -1.222 55.053 56.400 -0.208 0.000 0.769 375 E CB 2.469 32.077 29.700 -0.152 0.000 1.251 375 E HN 0.376 nan 8.360 nan 0.000 0.450 376 M N 2.267 121.797 119.600 -0.117 0.000 2.336 376 M HA 0.508 4.988 4.480 0.000 0.000 0.342 376 M C -0.683 175.707 176.300 0.151 0.000 1.128 376 M CA -0.661 54.614 55.300 -0.042 0.000 1.016 376 M CB 0.952 33.573 32.600 0.035 0.000 1.665 376 M HN 0.610 nan 8.290 nan 0.000 0.445 377 I N 2.245 122.870 120.570 0.092 0.000 2.498 377 I HA 0.359 4.529 4.170 0.000 0.000 0.290 377 I C -1.008 175.063 176.117 -0.078 0.000 1.032 377 I CA -0.582 60.661 61.300 -0.096 0.000 1.073 377 I CB 2.338 40.038 38.000 -0.500 0.000 1.251 377 I HN 0.730 nan 8.210 nan 0.000 0.426 378 W N 7.682 128.669 121.300 -0.522 0.000 2.278 378 W HA 0.328 4.988 4.660 0.000 0.000 0.317 378 W C -1.255 175.024 176.519 -0.401 0.000 1.030 378 W CA -0.430 56.342 57.345 -0.955 0.000 1.334 378 W CB 1.267 29.691 29.460 -1.727 0.000 1.215 378 W HN 0.477 nan 8.180 nan 0.000 0.405 379 D N 9.450 129.301 120.400 -0.914 0.000 2.485 379 D HA 0.246 4.886 4.640 0.000 0.000 0.229 379 D C -2.228 173.360 176.300 -1.187 0.000 1.101 379 D CA -2.345 51.203 54.000 -0.753 0.000 0.906 379 D CB 1.392 41.984 40.800 -0.348 0.000 1.019 379 D HN 0.094 nan 8.370 nan 0.000 0.516 380 P HA 0.032 nan 4.420 nan 0.000 0.267 380 P C -0.444 176.562 177.300 -0.490 0.000 1.209 380 P CA 0.042 62.435 63.100 -1.178 0.000 0.763 380 P CB 0.298 31.662 31.700 -0.559 0.000 0.816 381 N N 1.709 120.237 118.700 -0.287 0.000 2.681 381 N HA -0.153 4.587 4.740 0.000 0.000 0.259 381 N C 0.617 176.072 175.510 -0.093 0.000 1.066 381 N CA 0.948 53.937 53.050 -0.102 0.000 0.717 381 N CB -1.771 36.680 38.487 -0.059 0.000 0.885 381 N HN 0.784 nan 8.380 nan 0.000 0.547 382 G N -1.361 107.399 108.800 -0.067 0.000 3.815 382 G HA2 0.019 3.979 3.960 0.000 0.000 0.265 382 G HA3 0.019 3.979 3.960 0.000 0.000 0.265 382 G C 0.634 175.571 174.900 0.062 0.000 1.026 382 G CA -0.118 44.953 45.100 -0.049 0.000 0.868 382 G HN 0.530 nan 8.290 nan 0.000 0.476 383 W N 2.207 123.476 121.300 -0.051 0.000 2.704 383 W HA 0.040 4.700 4.660 0.000 0.000 0.266 383 W C 1.397 177.947 176.519 0.052 0.000 1.266 383 W CA 1.636 58.976 57.345 -0.007 0.000 1.377 383 W CB 0.196 29.631 29.460 -0.043 0.000 1.082 383 W HN 0.203 nan 8.180 nan 0.000 0.608 384 T N -2.300 112.414 114.554 0.266 0.000 2.969 384 T HA 0.150 4.500 4.350 0.000 0.000 0.250 384 T C 0.328 175.082 174.700 0.091 0.000 1.021 384 T CA 0.082 62.298 62.100 0.193 0.000 1.003 384 T CB 0.383 69.384 68.868 0.223 0.000 1.040 384 T HN -0.237 nan 8.240 nan 0.000 0.492 385 E N 1.795 122.024 120.200 0.050 0.000 2.222 385 E HA 0.487 4.837 4.350 0.000 0.000 0.267 385 E C -0.973 175.613 176.600 -0.023 0.000 0.963 385 E CA -0.443 55.962 56.400 0.008 0.000 0.837 385 E CB 1.799 31.493 29.700 -0.010 0.000 1.183 385 E HN 0.085 nan 8.360 nan 0.000 0.403 386 T N 2.661 117.196 114.554 -0.033 0.000 2.770 386 T HA 0.399 4.749 4.350 0.000 0.000 0.297 386 T C -0.625 174.030 174.700 -0.076 0.000 0.997 386 T CA -0.592 61.475 62.100 -0.056 0.000 0.949 386 T CB 0.539 69.383 68.868 -0.039 0.000 0.941 386 T HN 0.222 nan 8.240 nan 0.000 0.457 387 D N 0.928 121.263 120.400 -0.109 0.000 2.904 387 D HA 0.540 5.180 4.640 0.000 0.000 0.290 387 D C 0.434 176.648 176.300 -0.144 0.000 1.180 387 D CA -0.598 53.336 54.000 -0.110 0.000 1.065 387 D CB 1.487 42.227 40.800 -0.100 0.000 1.386 387 D HN 0.324 nan 8.370 nan 0.000 0.599 388 S N -1.039 114.591 115.700 -0.116 0.000 2.684 388 S HA 0.109 4.579 4.470 0.000 0.000 0.268 388 S C 0.345 174.932 174.600 -0.022 0.000 1.075 388 S CA -0.347 57.791 58.200 -0.103 0.000 1.184 388 S CB 0.593 63.737 63.200 -0.093 0.000 1.129 388 S HN 0.446 nan 8.310 nan 0.000 0.630 389 S N 2.163 117.811 115.700 -0.087 0.000 2.617 389 S HA 0.854 5.324 4.470 0.000 0.000 0.283 389 S C -0.460 174.086 174.600 -0.090 0.000 1.189 389 S CA -0.699 57.388 58.200 -0.188 0.000 1.036 389 S CB 0.848 63.912 63.200 -0.226 0.000 1.014 389 S HN 0.385 nan 8.310 nan 0.000 0.522 390 F N -1.319 118.519 119.950 -0.187 0.000 2.754 390 F HA 0.755 5.282 4.527 0.000 0.000 0.320 390 F C 0.666 176.354 175.800 -0.187 0.000 1.156 390 F CA -0.679 57.168 58.000 -0.255 0.000 0.950 390 F CB 0.953 39.803 39.000 -0.250 0.000 1.388 390 F HN 0.529 nan 8.300 nan 0.000 0.485 391 S N -1.027 114.677 115.700 0.007 0.000 2.524 391 S HA 0.519 4.989 4.470 0.000 0.000 0.222 391 S C -0.055 174.669 174.600 0.208 0.000 1.040 391 S CA 0.196 58.413 58.200 0.028 0.000 0.915 391 S CB 0.370 63.597 63.200 0.046 0.000 0.831 391 S HN 0.470 nan 8.310 nan 0.000 0.492 395 Q N 3.921 123.906 119.800 0.309 0.000 2.368 395 Q HA 0.217 4.557 4.340 0.000 0.000 0.263 395 Q C -1.039 175.107 176.000 0.243 0.000 1.009 395 Q CA -0.659 55.334 55.803 0.318 0.000 0.818 395 Q CB 1.073 30.075 28.738 0.440 0.000 1.239 395 Q HN 0.477 nan 8.270 nan 0.000 0.464 396 D N 3.551 124.092 120.400 0.235 0.000 2.423 396 D HA 0.110 4.750 4.640 0.000 0.000 0.238 396 D C 0.506 176.991 176.300 0.307 0.000 1.142 396 D CA 0.485 54.615 54.000 0.217 0.000 0.884 396 D CB 1.012 41.932 40.800 0.200 0.000 1.199 396 D HN 0.622 nan 8.370 nan 0.000 0.438 397 I N 0.068 120.823 120.570 0.310 0.000 4.193 397 I HA 0.057 4.227 4.170 0.000 0.000 0.287 397 I C -0.301 176.101 176.117 0.475 0.000 1.175 397 I CA 0.207 61.777 61.300 0.450 0.000 1.320 397 I CB 0.804 39.006 38.000 0.337 0.000 1.523 397 I HN 0.073 nan 8.210 nan 0.000 0.450 398 V N 1.676 121.795 119.914 0.342 0.000 2.623 398 V HA 0.613 4.733 4.120 0.000 0.000 0.304 398 V C -0.106 176.071 176.094 0.138 0.000 1.054 398 V CA -1.124 61.323 62.300 0.246 0.000 0.882 398 V CB 1.665 33.667 31.823 0.298 0.000 1.002 398 V HN 0.217 nan 8.190 nan 0.000 0.424 399 A N 4.246 127.094 122.820 0.046 0.000 2.520 399 A HA 0.392 4.712 4.320 0.000 0.000 0.235 399 A C 1.202 178.778 177.584 -0.013 0.000 1.065 399 A CA 0.062 52.101 52.037 0.003 0.000 0.764 399 A CB -0.044 18.928 19.000 -0.046 0.000 1.002 399 A HN 0.871 nan 8.150 nan 0.000 0.502 400 I N 1.180 121.734 120.570 -0.026 0.000 2.530 400 I HA -0.226 3.944 4.170 0.000 0.000 0.257 400 I C 2.244 178.277 176.117 -0.139 0.000 1.179 400 I CA 1.787 63.052 61.300 -0.059 0.000 1.440 400 I CB -0.777 37.195 38.000 -0.046 0.000 1.087 400 I HN 0.823 nan 8.210 nan 0.000 0.440 401 T N -3.005 111.470 114.554 -0.132 0.000 3.160 401 T HA 0.073 4.423 4.350 0.000 0.000 0.257 401 T C 0.497 175.030 174.700 -0.279 0.000 1.147 401 T CA 0.159 62.144 62.100 -0.192 0.000 1.064 401 T CB -0.300 68.496 68.868 -0.121 0.000 0.949 401 T HN 0.223 nan 8.240 nan 0.000 0.526 402 D N -0.058 120.199 120.400 -0.238 0.000 2.527 402 D HA 0.303 4.943 4.640 0.000 0.000 0.233 402 D C -0.905 175.286 176.300 -0.180 0.000 1.063 402 D CA -0.691 53.178 54.000 -0.220 0.000 0.880 402 D CB 1.429 42.210 40.800 -0.032 0.000 1.457 402 D HN 0.319 nan 8.370 nan 0.000 0.475 403 W N 1.164 122.517 121.300 0.089 0.000 2.202 403 W HA 0.231 4.891 4.660 0.000 0.000 0.332 403 W C 1.319 177.921 176.519 0.139 0.000 1.263 403 W CA -0.229 57.178 57.345 0.104 0.000 1.223 403 W CB 0.745 30.253 29.460 0.081 0.000 1.128 403 W HN 0.299 nan 8.180 nan 0.000 0.573 404 S N 0.932 116.893 115.700 0.436 0.000 3.986 404 S HA 0.970 5.440 4.470 0.000 0.000 0.228 404 S C 0.257 175.063 174.600 0.344 0.000 1.044 404 S CA -0.149 58.261 58.200 0.350 0.000 1.556 404 S CB 1.244 64.656 63.200 0.353 0.000 1.056 404 S HN 0.990 nan 8.310 nan 0.000 0.715 405 G N -0.470 108.533 108.800 0.338 0.000 2.553 405 G HA2 0.265 4.225 3.960 0.000 0.000 0.106 405 G HA3 0.265 4.225 3.960 0.000 0.000 0.106 405 G C -1.675 173.502 174.900 0.462 0.000 1.126 405 G CA -0.742 44.587 45.100 0.381 0.000 1.075 405 G HN 0.543 nan 8.290 nan 0.000 0.472 406 Y N 1.874 122.321 120.300 0.245 0.000 2.578 406 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 406 Y C 1.246 177.229 175.900 0.137 0.000 1.231 406 Y CA -0.022 58.236 58.100 0.264 0.000 1.461 406 Y CB 0.981 39.701 38.460 0.434 0.000 1.323 406 Y HN 0.802 nan 8.280 nan 0.000 0.590 407 S N 0.594 116.270 115.700 -0.041 0.000 2.546 407 S HA 0.942 5.412 4.470 0.000 0.000 0.274 407 S C -0.480 173.637 174.600 -0.803 0.000 1.121 407 S CA -0.329 57.529 58.200 -0.570 0.000 0.887 407 S CB 2.132 65.205 63.200 -0.212 0.000 1.094 407 S HN 1.009 nan 8.310 nan 0.000 0.474 408 G N 0.592 108.322 108.800 -1.784 0.000 2.727 408 G HA2 0.712 4.672 3.960 0.000 0.000 0.289 408 G HA3 0.712 4.672 3.960 0.000 0.000 0.289 408 G C -0.843 173.577 174.900 -0.800 0.000 1.418 408 G CA -0.358 44.299 45.100 -0.738 0.000 0.818 408 G HN 1.446 nan 8.290 nan 0.000 0.486 409 S N -1.185 114.384 115.700 -0.219 0.000 2.638 409 S HA 0.897 5.367 4.470 0.000 0.000 0.298 409 S C -0.673 174.213 174.600 0.476 0.000 1.111 409 S CA -0.644 57.486 58.200 -0.116 0.000 1.027 409 S CB 1.478 64.521 63.200 -0.261 0.000 1.064 409 S HN 1.673 nan 8.310 nan 0.000 0.525 410 F N -0.945 119.198 119.950 0.322 0.000 2.668 410 F HA 0.861 5.388 4.527 0.000 0.000 0.309 410 F C -1.187 174.782 175.800 0.281 0.000 1.117 410 F CA -1.149 57.062 58.000 0.352 0.000 0.951 410 F CB 0.588 39.838 39.000 0.417 0.000 1.323 410 F HN 0.526 nan 8.300 nan 0.000 0.451 411 V N 1.439 121.590 119.914 0.394 0.000 4.198 411 V HA 0.608 4.728 4.120 0.000 0.000 0.288 411 V C 0.311 176.529 176.094 0.207 0.000 1.363 411 V CA 0.070 62.480 62.300 0.184 0.000 0.908 411 V CB 1.472 33.435 31.823 0.234 0.000 1.293 411 V HN 1.367 nan 8.190 nan 0.000 0.463 412 L N -1.086 120.168 121.223 0.052 0.000 2.143 412 L HA -0.197 4.143 4.340 0.000 0.000 0.481 412 L C 1.203 178.086 176.870 0.022 0.000 0.721 412 L CA 2.688 57.549 54.840 0.034 0.000 3.051 412 L CB -1.791 40.295 42.059 0.046 0.000 0.790 412 L HN 0.696 nan 8.230 nan 0.000 0.723 413 T N -0.789 113.777 114.554 0.019 0.000 3.010 413 T HA 0.491 4.841 4.350 0.000 0.000 0.252 413 T C 1.448 176.150 174.700 0.002 0.000 1.047 413 T CA 1.478 63.582 62.100 0.007 0.000 1.140 413 T CB 0.287 69.151 68.868 -0.007 0.000 0.885 413 T HN 1.378 nan 8.240 nan 0.000 0.464 414 G N 0.769 109.572 108.800 0.005 0.000 2.213 414 G HA2 -0.189 3.772 3.960 0.000 0.000 0.236 414 G HA3 -0.189 3.772 3.960 0.000 0.000 0.236 414 G C 0.077 174.975 174.900 -0.004 0.000 0.991 414 G CA -0.076 45.026 45.100 0.003 0.000 0.629 414 G HN 0.372 nan 8.290 nan 0.000 0.517 415 L N 1.831 123.048 121.223 -0.010 0.000 2.461 415 L HA 0.388 4.728 4.340 0.000 0.000 0.259 415 L C 1.393 178.254 176.870 -0.015 0.000 1.248 415 L CA 1.129 55.957 54.840 -0.020 0.000 0.823 415 L CB 0.436 42.475 42.059 -0.033 0.000 1.111 415 L HN 0.400 nan 8.230 nan 0.000 0.516 416 D N -1.206 119.182 120.400 -0.020 0.000 2.501 416 D HA 0.159 4.799 4.640 0.000 0.000 0.226 416 D C -0.205 176.084 176.300 -0.018 0.000 1.198 416 D CA -0.227 53.764 54.000 -0.014 0.000 0.830 416 D CB -0.248 40.544 40.800 -0.013 0.000 1.014 416 D HN 0.448 nan 8.370 nan 0.000 0.496 417 c N -1.717 116.868 118.600 -0.025 0.000 3.336 417 c HA 0.752 5.322 4.570 0.000 0.000 0.339 417 c C -0.549 173.520 174.090 -0.036 0.000 1.468 417 c CA -1.223 55.087 56.329 -0.031 0.000 1.287 417 c CB 0.567 43.050 42.510 -0.045 0.000 1.682 417 c HN 0.107 nan 8.230 nan 0.000 0.451 418 I N 1.757 122.300 120.570 -0.044 0.000 2.354 418 I HA 0.408 4.578 4.170 0.000 0.000 0.292 418 I C 0.427 176.477 176.117 -0.112 0.000 0.989 418 I CA -0.325 60.947 61.300 -0.047 0.000 1.188 418 I CB 0.967 38.964 38.000 -0.004 0.000 1.342 418 I HN 0.549 nan 8.210 nan 0.000 0.457 419 R N 7.639 128.061 120.500 -0.130 0.000 2.316 419 R HA 0.280 4.621 4.340 0.000 0.000 0.314 419 R C -2.384 173.728 176.300 -0.312 0.000 1.069 419 R CA -1.333 54.636 56.100 -0.218 0.000 0.959 419 R CB 0.841 31.017 30.300 -0.207 0.000 0.987 419 R HN 0.298 nan 8.270 nan 0.000 0.446 420 P HA 0.242 nan 4.420 nan 0.000 0.288 420 P C -0.673 176.377 177.300 -0.418 0.000 1.267 420 P CA -0.424 62.249 63.100 -0.710 0.000 0.815 420 P CB 1.313 32.112 31.700 -1.501 0.000 0.989 421 c N 2.997 121.359 118.600 -0.398 0.000 3.171 421 c HA 0.820 5.390 4.570 0.000 0.000 0.308 421 c C -0.534 173.347 174.090 -0.348 0.000 1.334 421 c CA -0.322 55.658 56.329 -0.581 0.000 1.473 421 c CB 1.368 42.866 42.510 -1.686 0.000 1.866 421 c HN 0.726 nan 8.230 nan 0.000 0.465 422 F N -0.017 119.753 119.950 -0.300 0.000 2.645 422 F HA 0.891 5.418 4.527 0.000 0.000 0.310 422 F C -1.431 174.479 175.800 0.183 0.000 1.102 422 F CA -1.187 56.625 58.000 -0.315 0.000 0.952 422 F CB 0.966 39.324 39.000 -1.071 0.000 1.326 422 F HN 0.816 nan 8.300 nan 0.000 0.456 423 W N 1.789 123.296 121.300 0.346 0.000 2.844 423 W HA 0.850 5.510 4.660 0.000 0.000 0.340 423 W C -2.301 174.383 176.519 0.274 0.000 1.093 423 W CA -1.594 55.909 57.345 0.264 0.000 1.212 423 W CB 0.917 30.515 29.460 0.230 0.000 1.422 423 W HN 0.547 nan 8.180 nan 0.000 0.515 424 V N 1.725 121.895 119.914 0.426 0.000 2.604 424 V HA 0.248 4.368 4.120 0.000 0.000 0.305 424 V C -0.280 176.069 176.094 0.425 0.000 1.043 424 V CA -0.823 61.598 62.300 0.202 0.000 0.888 424 V CB 1.840 33.604 31.823 -0.098 0.000 0.995 424 V HN 0.624 nan 8.190 nan 0.000 0.429 425 E N 4.364 124.834 120.200 0.450 0.000 2.146 425 E HA 0.454 4.804 4.350 0.000 0.000 0.282 425 E C -1.339 175.430 176.600 0.282 0.000 0.989 425 E CA -0.569 56.075 56.400 0.407 0.000 0.799 425 E CB 1.086 31.087 29.700 0.501 0.000 1.088 425 E HN 0.623 nan 8.360 nan 0.000 0.397 426 L N 6.882 128.247 121.223 0.235 0.000 2.272 426 L HA 0.399 4.739 4.340 0.000 0.000 0.284 426 L C -0.015 176.974 176.870 0.198 0.000 1.045 426 L CA -0.499 54.482 54.840 0.235 0.000 0.842 426 L CB 0.469 42.664 42.059 0.227 0.000 1.224 426 L HN 0.518 nan 8.230 nan 0.000 0.430 427 I N 4.219 124.903 120.570 0.191 0.000 2.395 427 I HA 0.313 4.483 4.170 0.000 0.000 0.289 427 I C 0.126 176.227 176.117 -0.026 0.000 1.023 427 I CA -0.398 60.951 61.300 0.082 0.000 1.350 427 I CB 0.710 38.738 38.000 0.047 0.000 1.409 427 I HN 0.521 nan 8.210 nan 0.000 0.507 428 R N 4.161 124.621 120.500 -0.067 0.000 2.803 428 R HA 0.777 5.117 4.340 0.000 0.000 0.276 428 R C 0.243 176.232 176.300 -0.518 0.000 0.978 428 R CA -0.423 55.532 56.100 -0.241 0.000 0.939 428 R CB 1.442 31.712 30.300 -0.051 0.000 1.179 428 R HN 0.890 nan 8.270 nan 0.000 0.472 429 G N 1.768 110.122 108.800 -0.743 0.000 2.578 429 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 429 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 429 G C -0.719 173.801 174.900 -0.634 0.000 1.176 429 G CA -0.570 43.954 45.100 -0.959 0.000 0.968 429 G HN 0.494 nan 8.290 nan 0.000 0.583 430 R N 1.915 122.102 120.500 -0.521 0.000 2.582 430 R HA 0.428 4.768 4.340 0.000 0.000 0.271 430 R C -1.276 174.855 176.300 -0.282 0.000 1.078 430 R CA -0.781 55.115 56.100 -0.340 0.000 1.127 430 R CB 1.011 31.165 30.300 -0.243 0.000 1.038 430 R HN 0.435 nan 8.270 nan 0.000 0.500 431 P HA 0.052 nan 4.420 nan 0.000 0.257 431 P C 0.034 177.194 177.300 -0.233 0.000 1.241 431 P CA 0.462 63.445 63.100 -0.196 0.000 0.816 431 P CB 0.550 32.180 31.700 -0.118 0.000 1.150 432 K N 0.464 120.650 120.400 -0.358 0.000 2.288 432 K HA 0.065 4.385 4.320 0.000 0.000 0.201 432 K C 0.983 177.390 176.600 -0.323 0.000 1.048 432 K CA 0.751 56.806 56.287 -0.387 0.000 0.956 432 K CB 0.260 32.243 32.500 -0.862 0.000 0.746 432 K HN 0.433 nan 8.250 nan 0.000 0.461 436 T N -0.415 113.977 114.554 -0.270 0.000 2.804 436 T HA 0.733 5.083 4.350 0.000 0.000 0.290 436 T C 1.014 175.556 174.700 -0.262 0.000 1.099 436 T CA -0.540 61.363 62.100 -0.329 0.000 1.011 436 T CB 0.987 69.348 68.868 -0.845 0.000 1.291 436 T HN 1.084 nan 8.240 nan 0.000 0.523 437 I N -2.283 118.213 120.570 -0.123 0.000 3.956 437 I HA 0.458 4.628 4.170 0.000 0.000 0.333 437 I C 0.274 176.415 176.117 0.039 0.000 1.302 437 I CA -0.852 60.448 61.300 0.000 0.000 1.122 437 I CB 0.041 38.111 38.000 0.115 0.000 1.013 437 I HN 0.613 nan 8.210 nan 0.000 0.405 438 W N 0.787 122.047 121.300 -0.067 0.000 2.967 438 W HA 0.753 5.413 4.660 0.000 0.000 0.342 438 W C -1.303 175.155 176.519 -0.100 0.000 1.162 438 W CA -1.157 56.146 57.345 -0.070 0.000 1.085 438 W CB 0.645 30.062 29.460 -0.072 0.000 1.460 438 W HN -0.319 nan 8.180 nan 0.000 0.584 439 T N 1.529 116.194 114.554 0.185 0.000 3.071 439 T HA 0.424 4.774 4.350 0.000 0.000 0.311 439 T C -1.125 173.738 174.700 0.272 0.000 1.042 439 T CA -0.200 61.917 62.100 0.029 0.000 1.028 439 T CB 2.031 70.860 68.868 -0.064 0.000 1.068 439 T HN 0.561 nan 8.240 nan 0.000 0.451 440 S N 1.297 117.185 115.700 0.313 0.000 2.776 440 S HA 0.955 5.425 4.470 0.000 0.000 0.292 440 S C -0.946 173.741 174.600 0.143 0.000 1.187 440 S CA -0.325 58.007 58.200 0.220 0.000 0.834 440 S CB 1.745 65.073 63.200 0.214 0.000 1.199 440 S HN 1.089 nan 8.310 nan 0.000 0.514 441 G N 0.424 109.278 108.800 0.089 0.000 2.690 441 G HA2 0.601 4.561 3.960 0.000 0.000 0.293 441 G HA3 0.601 4.561 3.960 0.000 0.000 0.293 441 G C -1.373 173.565 174.900 0.064 0.000 1.399 441 G CA -0.354 44.800 45.100 0.091 0.000 0.890 441 G HN 0.659 nan 8.290 nan 0.000 0.485 442 S N -0.703 115.055 115.700 0.096 0.000 2.690 442 S HA 0.830 5.300 4.470 0.000 0.000 0.291 442 S C 0.273 174.935 174.600 0.104 0.000 1.138 442 S CA -0.461 57.784 58.200 0.074 0.000 1.013 442 S CB 1.534 64.796 63.200 0.104 0.000 1.053 442 S HN 1.217 nan 8.310 nan 0.000 0.539 443 S N 0.836 116.581 115.700 0.075 0.000 2.568 443 S HA 0.858 5.328 4.470 0.000 0.000 0.293 443 S C -0.670 173.990 174.600 0.098 0.000 1.089 443 S CA -0.891 57.385 58.200 0.125 0.000 0.945 443 S CB 0.913 64.155 63.200 0.069 0.000 1.077 443 S HN 0.759 nan 8.310 nan 0.000 0.485 444 I N -1.180 119.479 120.570 0.147 0.000 2.894 444 I HA 0.875 5.045 4.170 0.000 0.000 0.302 444 I C -0.932 175.238 176.117 0.087 0.000 1.188 444 I CA -0.902 60.421 61.300 0.040 0.000 1.014 444 I CB 2.303 40.372 38.000 0.115 0.000 1.242 444 I HN 0.866 nan 8.210 nan 0.000 0.430 445 S N 2.686 118.297 115.700 -0.148 0.000 2.556 445 S HA 0.838 5.308 4.470 0.000 0.000 0.271 445 S C -1.328 172.964 174.600 -0.513 0.000 1.135 445 S CA -0.596 57.586 58.200 -0.030 0.000 0.858 445 S CB 1.837 65.233 63.200 0.326 0.000 1.114 445 S HN 0.591 nan 8.310 nan 0.000 0.468 446 F N -0.437 119.238 119.950 -0.458 0.000 2.629 446 F HA 0.777 5.304 4.527 0.000 0.000 0.316 446 F C -0.198 175.428 175.800 -0.290 0.000 1.081 446 F CA -0.811 56.953 58.000 -0.393 0.000 0.954 446 F CB 1.985 40.594 39.000 -0.652 0.000 1.337 446 F HN 0.834 nan 8.300 nan 0.000 0.474 447 c N 0.864 119.507 118.600 0.072 0.000 2.712 447 c HA 0.640 5.210 4.570 0.000 0.000 0.308 447 c C 1.375 175.448 174.090 -0.028 0.000 1.201 447 c CA -0.352 55.930 56.329 -0.078 0.000 1.554 447 c CB 1.058 43.377 42.510 -0.318 0.000 2.117 447 c HN 1.105 nan 8.230 nan 0.000 0.480 448 G N 1.647 110.301 108.800 -0.243 0.000 4.050 448 G HA2 -0.021 3.939 3.960 0.000 0.000 0.235 448 G HA3 -0.021 3.939 3.960 0.000 0.000 0.235 448 G C 0.246 174.805 174.900 -0.568 0.000 0.872 448 G CA 1.675 46.389 45.100 -0.644 0.000 0.715 448 G HN 1.657 nan 8.290 nan 0.000 1.463 449 V N -1.113 118.565 119.914 -0.394 0.000 3.345 449 V HA -0.175 3.945 4.120 0.000 0.000 0.481 449 V C 0.695 176.600 176.094 -0.315 0.000 0.682 449 V CA 0.650 62.771 62.300 -0.298 0.000 2.024 449 V CB -1.053 30.639 31.823 -0.218 0.000 2.475 449 V HN 0.864 nan 8.190 nan 0.000 0.501 450 N N 1.271 119.840 118.700 -0.219 0.000 2.290 450 N HA 0.020 4.760 4.740 0.000 0.000 0.179 450 N C 1.053 176.478 175.510 -0.141 0.000 1.016 450 N CA 1.043 53.980 53.050 -0.189 0.000 0.871 450 N CB -0.036 38.368 38.487 -0.138 0.000 0.987 450 N HN 1.027 nan 8.380 nan 0.000 0.431 451 S N 0.104 115.739 115.700 -0.107 0.000 2.612 451 S HA 0.062 4.532 4.470 0.000 0.000 0.253 451 S C 0.092 174.657 174.600 -0.058 0.000 1.346 451 S CA -0.588 57.572 58.200 -0.067 0.000 0.976 451 S CB 0.487 63.659 63.200 -0.047 0.000 0.949 451 S HN 0.166 nan 8.310 nan 0.000 0.584 452 D N -0.670 119.715 120.400 -0.024 0.000 2.387 452 D HA 0.607 5.247 4.640 0.000 0.000 0.251 452 D C 0.126 176.444 176.300 0.030 0.000 1.141 452 D CA -0.035 53.964 54.000 -0.003 0.000 0.987 452 D CB 1.154 41.963 40.800 0.016 0.000 1.116 452 D HN 0.636 nan 8.370 nan 0.000 0.491 453 T N -0.585 114.011 114.554 0.070 0.000 2.676 453 T HA 0.701 5.051 4.350 0.000 0.000 0.269 453 T C -0.845 173.957 174.700 0.170 0.000 0.952 453 T CA -0.693 61.490 62.100 0.138 0.000 1.040 453 T CB 1.105 70.085 68.868 0.186 0.000 1.352 453 T HN 0.229 nan 8.240 nan 0.000 0.554 454 V N -0.902 119.166 119.914 0.256 0.000 3.147 454 V HA 0.824 4.944 4.120 0.000 0.000 0.306 454 V C 0.241 176.550 176.094 0.358 0.000 1.209 454 V CA -1.255 61.188 62.300 0.237 0.000 1.023 454 V CB 1.657 33.567 31.823 0.145 0.000 1.059 454 V HN 1.110 nan 8.190 nan 0.000 0.435 455 G N -0.295 108.687 108.800 0.304 0.000 2.504 455 G HA2 0.622 4.582 3.960 0.000 0.000 0.288 455 G HA3 0.622 4.582 3.960 0.000 0.000 0.288 455 G C -1.512 173.624 174.900 0.393 0.000 1.182 455 G CA -0.085 45.240 45.100 0.375 0.000 0.894 455 G HN 0.821 nan 8.290 nan 0.000 0.521 456 W N -0.931 120.410 121.300 0.068 0.000 2.669 456 W HA 0.575 5.235 4.660 0.000 0.000 0.450 456 W C -1.090 175.301 176.519 -0.215 0.000 0.979 456 W CA -0.854 56.330 57.345 -0.268 0.000 1.254 456 W CB 0.968 29.962 29.460 -0.777 0.000 1.432 456 W HN 0.716 nan 8.180 nan 0.000 0.625 457 S N 1.644 116.882 115.700 -0.770 0.000 2.707 457 S HA 0.563 5.033 4.470 0.000 0.000 0.303 457 S C -1.607 172.583 174.600 -0.683 0.000 1.132 457 S CA -0.423 57.495 58.200 -0.469 0.000 1.046 457 S CB 0.311 63.294 63.200 -0.362 0.000 1.004 457 S HN 0.313 nan 8.310 nan 0.000 0.483 458 W N 6.883 128.172 121.300 -0.019 0.000 2.286 458 W HA 0.292 4.953 4.660 0.000 0.000 0.296 458 W C -2.562 173.995 176.519 0.063 0.000 0.911 458 W CA -1.818 55.534 57.345 0.012 0.000 1.761 458 W CB 0.817 30.384 29.460 0.178 0.000 1.820 458 W HN 0.527 nan 8.180 nan 0.000 0.403 459 P HA -0.004 nan 4.420 nan 0.000 0.277 459 P C 0.661 178.063 177.300 0.171 0.000 1.276 459 P CA 0.256 63.446 63.100 0.149 0.000 0.788 459 P CB 1.619 33.356 31.700 0.062 0.000 1.114 460 D N -0.411 120.098 120.400 0.182 0.000 2.097 460 D HA -0.072 4.568 4.640 0.000 0.000 0.197 460 D C 1.366 177.757 176.300 0.152 0.000 0.984 460 D CA 1.994 56.099 54.000 0.176 0.000 0.826 460 D CB -0.731 40.187 40.800 0.198 0.000 0.973 460 D HN 0.664 nan 8.370 nan 0.000 0.460 461 G N -0.547 108.339 108.800 0.145 0.000 2.143 461 G HA2 -0.179 3.782 3.960 0.000 0.000 0.249 461 G HA3 -0.179 3.782 3.960 0.000 0.000 0.249 461 G C 0.306 175.297 174.900 0.151 0.000 0.981 461 G CA 0.407 45.580 45.100 0.122 0.000 0.665 461 G HN 0.766 nan 8.290 nan 0.000 0.528 462 A N 0.002 122.944 122.820 0.203 0.000 2.327 462 A HA 0.650 4.970 4.320 0.000 0.000 0.283 462 A C 0.376 178.130 177.584 0.283 0.000 1.127 462 A CA -0.218 51.986 52.037 0.278 0.000 0.810 462 A CB 0.428 19.659 19.000 0.384 0.000 1.066 462 A HN 0.438 nan 8.150 nan 0.000 0.492 463 E N 2.103 122.479 120.200 0.295 0.000 2.105 463 E HA 0.330 4.680 4.350 0.000 0.000 0.285 463 E C -0.787 176.043 176.600 0.383 0.000 1.055 463 E CA 0.003 56.559 56.400 0.260 0.000 0.843 463 E CB 0.632 30.432 29.700 0.167 0.000 1.067 463 E HN 0.510 nan 8.360 nan 0.000 0.398 464 L N 4.501 125.900 121.223 0.293 0.000 2.352 464 L HA 0.499 4.839 4.340 0.000 0.000 0.269 464 L C -1.473 175.518 176.870 0.202 0.000 1.034 464 L CA -1.929 53.077 54.840 0.277 0.000 0.806 464 L CB 0.533 42.650 42.059 0.097 0.000 1.244 464 L HN 0.420 nan 8.230 nan 0.000 0.447 465 P HA 0.370 nan 4.420 nan 0.000 0.282 465 P C -0.934 176.666 177.300 0.500 0.000 1.287 465 P CA -0.409 62.852 63.100 0.268 0.000 0.792 465 P CB 0.867 32.664 31.700 0.161 0.000 1.163 466 F N -0.901 119.207 119.950 0.264 0.000 2.377 466 F HA 0.205 4.732 4.527 0.000 0.000 0.335 466 F C 2.121 177.992 175.800 0.118 0.000 1.099 466 F CA -1.010 57.097 58.000 0.180 0.000 1.072 466 F CB -0.798 38.296 39.000 0.158 0.000 1.417 466 F HN 0.190 nan 8.300 nan 0.000 0.495 467 T N 1.621 116.296 114.554 0.202 0.000 3.052 467 T HA 0.014 4.364 4.350 0.000 0.000 0.270 467 T C 0.662 175.449 174.700 0.145 0.000 1.147 467 T CA 0.870 63.033 62.100 0.106 0.000 1.089 467 T CB -0.886 67.997 68.868 0.025 0.000 0.875 467 T HN 0.336 nan 8.240 nan 0.000 0.541 468 I N 0.000 120.715 120.570 0.241 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.441 61.300 0.235 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