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 2htw_1_A DATA FIRST_RESID 12 DATA SEQUENCE TXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXSXX XXXXXXXXXX VIHYSSGKDL cPVKGWAPLS KDNGIRIGSR DATA SEQUENCE GEVFVIREPF IScSINEcRT FFLTQGALLN DKHSNGTVKD RSPFRTLMSC DATA SEQUENCE PIGVAPSPNS RFESVAWSAT AcSDGPGWLT IGITGPDATA VAVLKYNGII DATA SEQUENCE TDTLKSWKGN IMRTQESEcV cQDEFcYTLI TDGPSDAQAF YKILKIKKGK DATA SEQUENCE IVSVKDVDAP GFHFEEcScY PSGENVEcVc RDNWRGSNRP WIRFNXSDLD DATA SEQUENCE YQIGYVcSGV FGDNPRPMDX STXGScNSPI NGKGRYGVKG FSFRYGDGVW DATA SEQUENCE IGRTKSLESR SGFEMVWDAN GWVSTDKDSN GXVQDIIDND NWSGYSGSFS DATA SEQUENCE ITGRNcTVPc FWVEMIRGQP KEXKTIWTSG SSIAFcGVNS DTTGWSWPDG DATA SEQUENCE ALLPFDI 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.722 174.700 0.036 0.000 1.109 12 T CA 0.000 62.138 62.100 0.063 0.000 1.349 12 T CB 0.000 68.916 68.868 0.080 0.000 0.612 83 I N 0.808 121.406 120.570 0.048 0.000 2.530 83 I HA 0.680 4.851 4.170 0.002 0.000 0.297 83 I C 0.084 176.294 176.117 0.155 0.000 1.011 83 I CA -0.780 60.594 61.300 0.123 0.000 1.107 83 I CB 1.645 39.718 38.000 0.121 0.000 1.285 83 I HN 0.343 nan 8.210 nan 0.000 0.436 84 H N 3.427 122.501 119.070 0.008 0.000 2.629 84 H HA 0.237 4.794 4.556 0.002 0.000 0.357 84 H C -1.379 174.029 175.328 0.134 0.000 1.121 84 H CA -0.535 55.520 56.048 0.012 0.000 1.406 84 H CB 0.289 30.055 29.762 0.007 0.000 1.456 84 H HN 0.665 nan 8.280 nan 0.000 0.579 85 Y N 1.918 122.206 120.300 -0.020 0.000 2.569 85 Y HA 0.007 4.558 4.550 0.002 0.000 0.332 85 Y C 1.299 177.104 175.900 -0.158 0.000 1.120 85 Y CA -0.307 57.753 58.100 -0.067 0.000 1.416 85 Y CB 0.637 39.103 38.460 0.010 0.000 1.210 85 Y HN 0.744 nan 8.280 nan 0.000 0.528 86 S N 2.362 118.022 115.700 -0.067 0.000 2.707 86 S HA 0.552 5.023 4.470 0.002 0.000 0.276 86 S C 0.056 174.642 174.600 -0.024 0.000 1.179 86 S CA -0.676 57.445 58.200 -0.131 0.000 0.992 86 S CB 1.671 64.768 63.200 -0.171 0.000 1.030 86 S HN 0.631 nan 8.310 nan 0.000 0.554 87 S N -0.744 114.954 115.700 -0.003 0.000 2.768 87 S HA 0.739 5.210 4.470 0.002 0.000 0.300 87 S C 0.742 175.333 174.600 -0.015 0.000 1.122 87 S CA -0.220 57.983 58.200 0.005 0.000 0.995 87 S CB 0.177 63.396 63.200 0.033 0.000 1.195 87 S HN 2.514 nan 8.310 nan 0.000 0.547 88 G N 0.627 109.413 108.800 -0.023 0.000 2.422 88 G HA2 -0.121 3.840 3.960 0.002 0.000 0.290 88 G HA3 -0.121 3.840 3.960 0.002 0.000 0.290 88 G C -0.588 174.292 174.900 -0.034 0.000 1.059 88 G CA 0.113 45.197 45.100 -0.028 0.000 1.242 88 G HN 0.735 nan 8.290 nan 0.000 0.520 89 K N 0.462 120.836 120.400 -0.044 0.000 2.565 89 K HA 0.304 4.625 4.320 0.002 0.000 0.251 89 K C -1.243 175.325 176.600 -0.054 0.000 0.956 89 K CA -1.085 55.174 56.287 -0.047 0.000 0.809 89 K CB 1.738 34.208 32.500 -0.050 0.000 1.267 89 K HN 0.159 nan 8.250 nan 0.000 0.438 90 D N 2.245 122.608 120.400 -0.061 0.000 2.264 90 D HA 0.181 4.822 4.640 0.002 0.000 0.249 90 D C 0.159 176.394 176.300 -0.108 0.000 1.070 90 D CA -0.327 53.619 54.000 -0.090 0.000 0.912 90 D CB 1.073 41.816 40.800 -0.094 0.000 1.193 90 D HN 0.302 nan 8.370 nan 0.000 0.427 91 L N 2.225 123.340 121.223 -0.180 0.000 2.654 91 L HA -0.020 4.321 4.340 0.002 0.000 0.271 91 L C 0.593 177.379 176.870 -0.141 0.000 1.169 91 L CA -0.302 54.412 54.840 -0.210 0.000 0.947 91 L CB -0.205 41.593 42.059 -0.436 0.000 1.232 91 L HN 0.376 nan 8.230 nan 0.000 0.486 92 c N 4.807 123.386 118.600 -0.036 0.000 2.812 92 c HA -0.002 4.569 4.570 0.002 0.000 0.395 92 c C -1.613 172.560 174.090 0.139 0.000 1.256 92 c CA -0.835 55.502 56.329 0.013 0.000 1.962 92 c CB -0.887 41.603 42.510 -0.032 0.000 2.701 92 c HN 0.552 nan 8.230 nan 0.000 0.702 93 P HA 0.256 nan 4.420 nan 0.000 0.267 93 P C -0.948 176.261 177.300 -0.152 0.000 1.205 93 P CA 0.371 63.505 63.100 0.056 0.000 0.765 93 P CB 0.319 32.024 31.700 0.008 0.000 0.828 94 V N 5.465 125.167 119.914 -0.353 0.000 2.380 94 V HA 0.202 4.323 4.120 0.002 0.000 0.286 94 V C 0.965 176.687 176.094 -0.620 0.000 1.015 94 V CA -0.215 61.663 62.300 -0.703 0.000 0.834 94 V CB 1.388 32.461 31.823 -1.251 0.000 1.009 94 V HN 0.504 nan 8.190 nan 0.000 0.428 95 K N 2.863 122.977 120.400 -0.476 0.000 2.166 95 K HA 0.371 4.692 4.320 0.002 0.000 0.201 95 K C 0.874 177.275 176.600 -0.332 0.000 1.052 95 K CA 0.878 56.996 56.287 -0.282 0.000 0.969 95 K CB 0.599 32.994 32.500 -0.175 0.000 0.761 95 K HN 0.770 nan 8.250 nan 0.000 0.459 96 G N -0.136 108.320 108.800 -0.574 0.000 2.720 96 G HA2 0.371 4.332 3.960 0.002 0.000 0.295 96 G HA3 0.371 4.332 3.960 0.002 0.000 0.295 96 G C -2.044 172.427 174.900 -0.716 0.000 1.437 96 G CA -0.924 43.849 45.100 -0.546 0.000 0.886 96 G HN 0.073 nan 8.290 nan 0.000 0.509 97 W N 1.063 122.267 121.300 -0.160 0.000 2.335 97 W HA 0.589 5.250 4.660 0.002 0.000 0.306 97 W C 0.511 177.086 176.519 0.093 0.000 1.216 97 W CA -0.296 57.024 57.345 -0.043 0.000 1.237 97 W CB 1.721 31.234 29.460 0.088 0.000 1.243 97 W HN 0.713 nan 8.180 nan 0.000 0.493 98 A N 6.268 129.248 122.820 0.268 0.000 2.306 98 A HA 0.617 4.938 4.320 0.002 0.000 0.314 98 A C -2.284 175.416 177.584 0.194 0.000 1.164 98 A CA -1.835 50.323 52.037 0.201 0.000 0.822 98 A CB 0.318 19.357 19.000 0.064 0.000 1.130 98 A HN 0.410 nan 8.150 nan 0.000 0.496 99 P HA 0.083 nan 4.420 nan 0.000 0.276 99 P C 0.325 177.356 177.300 -0.447 0.000 1.264 99 P CA -0.075 62.623 63.100 -0.670 0.000 0.769 99 P CB 1.167 32.410 31.700 -0.763 0.000 0.840 100 L N 4.156 125.090 121.223 -0.482 0.000 2.145 100 L HA 0.153 4.494 4.340 0.002 0.000 0.201 100 L C 0.464 177.188 176.870 -0.244 0.000 1.075 100 L CA 1.758 56.457 54.840 -0.235 0.000 0.773 100 L CB -0.287 41.712 42.059 -0.099 0.000 0.936 100 L HN 0.577 nan 8.230 nan 0.000 0.451 101 S N -1.108 114.388 115.700 -0.340 0.000 2.570 101 S HA 0.389 4.861 4.470 0.002 0.000 0.286 101 S C -0.926 173.529 174.600 -0.242 0.000 1.143 101 S CA -0.974 57.082 58.200 -0.239 0.000 0.921 101 S CB 0.935 64.055 63.200 -0.135 0.000 1.108 101 S HN 0.293 nan 8.310 nan 0.000 0.456 102 K N 0.842 121.138 120.400 -0.173 0.000 2.203 102 K HA 0.608 4.929 4.320 0.002 0.000 0.251 102 K C -0.476 176.097 176.600 -0.044 0.000 0.944 102 K CA -0.529 55.703 56.287 -0.092 0.000 0.829 102 K CB 1.095 33.575 32.500 -0.032 0.000 1.125 102 K HN 0.729 nan 8.250 nan 0.000 0.430 103 D N 1.956 122.343 120.400 -0.022 0.000 2.500 103 D HA -0.015 4.626 4.640 0.002 0.000 0.217 103 D C -0.631 175.662 176.300 -0.011 0.000 1.159 103 D CA -0.189 53.793 54.000 -0.030 0.000 0.828 103 D CB -0.527 40.237 40.800 -0.060 0.000 1.039 103 D HN 0.831 nan 8.370 nan 0.000 0.512 104 N N 0.684 119.398 118.700 0.023 0.000 2.677 104 N HA -0.234 4.507 4.740 0.002 0.000 0.249 104 N C 1.331 176.855 175.510 0.023 0.000 1.073 104 N CA 0.126 53.200 53.050 0.040 0.000 0.737 104 N CB -0.917 37.593 38.487 0.037 0.000 0.999 104 N HN 0.439 nan 8.380 nan 0.000 0.543 105 G N 1.364 110.165 108.800 0.000 0.000 2.672 105 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 105 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 105 G C 1.270 176.177 174.900 0.011 0.000 1.238 105 G CA 1.420 46.502 45.100 -0.029 0.000 0.791 105 G HN 0.472 nan 8.290 nan 0.000 0.606 106 I N 0.161 120.768 120.570 0.062 0.000 2.335 106 I HA -0.172 3.999 4.170 0.002 0.000 0.251 106 I C 3.019 179.253 176.117 0.196 0.000 1.129 106 I CA 1.148 62.522 61.300 0.124 0.000 1.402 106 I CB -0.292 37.813 38.000 0.174 0.000 1.069 106 I HN 0.111 nan 8.210 nan 0.000 0.424 107 R N 0.749 121.338 120.500 0.148 0.000 2.092 107 R HA -0.056 4.285 4.340 0.002 0.000 0.231 107 R C 2.309 178.635 176.300 0.043 0.000 1.119 107 R CA 1.280 57.459 56.100 0.131 0.000 0.970 107 R CB -0.174 30.183 30.300 0.096 0.000 0.864 107 R HN 0.336 nan 8.270 nan 0.000 0.440 108 I N -0.394 120.183 120.570 0.012 0.000 2.546 108 I HA -0.108 4.063 4.170 0.002 0.000 0.255 108 I C 2.138 178.214 176.117 -0.068 0.000 1.163 108 I CA 0.999 62.277 61.300 -0.036 0.000 1.457 108 I CB -0.211 37.764 38.000 -0.042 0.000 1.092 108 I HN 0.293 nan 8.210 nan 0.000 0.434 109 G N -0.458 108.319 108.800 -0.040 0.000 2.679 109 G HA2 -0.199 3.762 3.960 0.002 0.000 0.212 109 G HA3 -0.199 3.762 3.960 0.002 0.000 0.212 109 G C 1.653 176.441 174.900 -0.188 0.000 1.137 109 G CA 0.728 45.787 45.100 -0.068 0.000 0.787 109 G HN 0.360 nan 8.290 nan 0.000 0.534 110 S N 1.233 116.757 115.700 -0.294 0.000 2.387 110 S HA -0.192 4.279 4.470 0.002 0.000 0.230 110 S C 2.226 176.524 174.600 -0.503 0.000 1.035 110 S CA 2.117 59.880 58.200 -0.729 0.000 1.014 110 S CB -0.036 62.885 63.200 -0.464 0.000 0.836 110 S HN 0.680 nan 8.310 nan 0.000 0.466 111 R N -0.888 119.445 120.500 -0.280 0.000 2.526 111 R HA 0.390 4.731 4.340 0.002 0.000 0.346 111 R C 0.787 176.998 176.300 -0.147 0.000 0.926 111 R CA 0.345 56.325 56.100 -0.200 0.000 1.147 111 R CB -0.438 29.766 30.300 -0.160 0.000 1.629 111 R HN 0.233 nan 8.270 nan 0.000 0.516 112 G N 0.265 108.981 108.800 -0.140 0.000 2.557 112 G HA2 0.207 4.168 3.960 0.002 0.000 0.292 112 G HA3 0.207 4.168 3.960 0.002 0.000 0.292 112 G C -1.126 173.699 174.900 -0.125 0.000 1.237 112 G CA -0.678 44.352 45.100 -0.118 0.000 0.978 112 G HN 0.233 nan 8.290 nan 0.000 0.498 113 E N -0.258 119.864 120.200 -0.130 0.000 2.026 113 E HA 0.397 4.748 4.350 0.002 0.000 0.253 113 E C -0.652 175.835 176.600 -0.187 0.000 1.056 113 E CA -0.285 56.021 56.400 -0.156 0.000 0.927 113 E CB 0.379 29.982 29.700 -0.163 0.000 1.172 113 E HN 0.132 nan 8.360 nan 0.000 0.445 114 V N 3.857 123.676 119.914 -0.157 0.000 2.715 114 V HA 0.368 4.489 4.120 0.002 0.000 0.310 114 V C -0.036 176.015 176.094 -0.071 0.000 1.054 114 V CA -0.845 61.368 62.300 -0.144 0.000 0.928 114 V CB 1.661 33.426 31.823 -0.096 0.000 1.007 114 V HN 0.487 nan 8.190 nan 0.000 0.437 115 F N 1.483 121.372 119.950 -0.103 0.000 2.429 115 F HA 0.290 4.819 4.527 0.002 0.000 0.348 115 F C 0.499 176.257 175.800 -0.071 0.000 1.109 115 F CA -0.591 57.369 58.000 -0.066 0.000 1.232 115 F CB 1.366 40.339 39.000 -0.045 0.000 1.157 115 F HN 0.203 nan 8.300 nan 0.000 0.564 116 V N 6.073 126.124 119.914 0.228 0.000 2.470 116 V HA 0.053 4.174 4.120 0.002 0.000 0.276 116 V C 0.147 176.292 176.094 0.085 0.000 1.040 116 V CA 0.091 62.461 62.300 0.117 0.000 1.008 116 V CB 0.600 32.502 31.823 0.133 0.000 0.990 116 V HN 0.450 nan 8.190 nan 0.000 0.477 117 I N 5.382 125.985 120.570 0.056 0.000 3.436 117 I HA 0.881 5.052 4.170 0.002 0.000 0.300 117 I C -0.179 175.971 176.117 0.055 0.000 1.131 117 I CA -0.898 60.420 61.300 0.030 0.000 1.001 117 I CB 1.983 39.926 38.000 -0.095 0.000 1.305 117 I HN 0.550 nan 8.210 nan 0.000 0.494 118 R N 1.542 122.070 120.500 0.047 0.000 3.429 118 R HA 0.230 4.571 4.340 0.002 0.000 0.277 118 R C -1.471 174.833 176.300 0.006 0.000 0.978 118 R CA -0.497 55.616 56.100 0.021 0.000 0.891 118 R CB 0.661 30.970 30.300 0.014 0.000 1.299 118 R HN 0.661 nan 8.270 nan 0.000 0.541 119 E N -1.589 118.561 120.200 -0.084 0.000 2.553 119 E HA -0.144 4.207 4.350 0.002 0.000 0.264 119 E C -2.255 174.392 176.600 0.078 0.000 1.068 119 E CA 0.607 56.959 56.400 -0.080 0.000 0.774 119 E CB -1.580 28.108 29.700 -0.020 0.000 1.349 119 E HN 0.446 nan 8.360 nan 0.000 0.404 120 P HA 0.576 nan 4.420 nan 0.000 0.278 120 P C 0.019 176.993 177.300 -0.543 0.000 1.266 120 P CA -0.264 62.752 63.100 -0.141 0.000 0.807 120 P CB 0.613 32.209 31.700 -0.172 0.000 1.094 121 F N -2.535 116.892 119.950 -0.871 0.000 2.740 121 F HA 0.494 5.023 4.527 0.002 0.000 0.312 121 F C -1.748 173.667 175.800 -0.642 0.000 1.121 121 F CA -1.158 55.984 58.000 -1.430 0.000 0.977 121 F CB -0.075 38.635 39.000 -0.484 0.000 1.265 121 F HN 0.079 nan 8.300 nan 0.000 0.443 122 I N 2.052 122.352 120.570 -0.451 0.000 2.797 122 I HA 0.690 4.861 4.170 0.002 0.000 0.310 122 I C -0.134 175.918 176.117 -0.109 0.000 0.990 122 I CA -0.915 60.192 61.300 -0.321 0.000 1.228 122 I CB 1.846 39.494 38.000 -0.587 0.000 1.406 122 I HN 0.749 nan 8.210 nan 0.000 0.534 123 S N 2.576 118.158 115.700 -0.197 0.000 2.582 123 S HA 0.408 4.879 4.470 0.002 0.000 0.287 123 S C -1.206 173.536 174.600 0.237 0.000 1.146 123 S CA -0.639 57.609 58.200 0.080 0.000 0.941 123 S CB 0.573 63.822 63.200 0.081 0.000 1.115 123 S HN 0.653 nan 8.310 nan 0.000 0.458 124 c N 3.388 122.152 118.600 0.273 0.000 2.470 124 c HA 0.992 5.563 4.570 0.002 0.000 0.341 124 c C 0.927 175.206 174.090 0.314 0.000 1.190 124 c CA -0.409 56.127 56.329 0.344 0.000 1.904 124 c CB 1.197 43.832 42.510 0.209 0.000 2.354 124 c HN 1.010 nan 8.230 nan 0.000 0.509 125 S N 0.232 116.010 115.700 0.129 0.000 2.837 125 S HA 0.590 5.062 4.470 0.002 0.000 0.314 125 S C 0.763 175.401 174.600 0.063 0.000 1.098 125 S CA -0.615 57.451 58.200 -0.224 0.000 0.903 125 S CB 0.221 62.867 63.200 -0.923 0.000 1.310 125 S HN 0.572 nan 8.310 nan 0.000 0.581 126 I N 1.432 121.984 120.570 -0.030 0.000 2.226 126 I HA -0.173 3.998 4.170 0.002 0.000 0.245 126 I C 1.941 178.097 176.117 0.065 0.000 1.100 126 I CA 1.241 62.593 61.300 0.087 0.000 1.374 126 I CB -0.446 37.574 38.000 0.034 0.000 1.057 126 I HN 0.590 nan 8.210 nan 0.000 0.413 127 N N -0.160 118.560 118.700 0.034 0.000 2.508 127 N HA 0.001 4.742 4.740 0.002 0.000 0.186 127 N C 0.702 176.264 175.510 0.088 0.000 1.034 127 N CA 0.356 53.439 53.050 0.054 0.000 0.885 127 N CB 0.254 38.764 38.487 0.038 0.000 1.135 127 N HN 0.358 nan 8.380 nan 0.000 0.435 128 E N 0.584 120.868 120.200 0.140 0.000 2.179 128 E HA 0.343 4.694 4.350 0.002 0.000 0.275 128 E C -1.186 175.578 176.600 0.275 0.000 0.945 128 E CA -0.531 55.981 56.400 0.188 0.000 0.792 128 E CB 1.557 31.387 29.700 0.217 0.000 1.125 128 E HN -0.020 nan 8.360 nan 0.000 0.397 129 c N 4.540 123.235 118.600 0.158 0.000 2.281 129 c HA 0.540 5.112 4.570 0.002 0.000 0.325 129 c C 0.008 174.113 174.090 0.025 0.000 1.282 129 c CA -0.559 55.843 56.329 0.121 0.000 1.640 129 c CB -0.065 42.449 42.510 0.005 0.000 2.288 129 c HN 0.720 nan 8.230 nan 0.000 0.507 130 R N 1.415 121.916 120.500 0.003 0.000 2.832 130 R HA 0.649 4.990 4.340 0.002 0.000 0.271 130 R C -0.623 175.580 176.300 -0.162 0.000 0.996 130 R CA -0.508 55.479 56.100 -0.188 0.000 0.977 130 R CB 1.838 31.826 30.300 -0.520 0.000 1.168 130 R HN 0.567 nan 8.270 nan 0.000 0.482 131 T N 2.151 116.555 114.554 -0.250 0.000 2.771 131 T HA 0.488 4.839 4.350 0.002 0.000 0.281 131 T C -0.933 173.601 174.700 -0.277 0.000 0.982 131 T CA -0.229 61.754 62.100 -0.196 0.000 0.978 131 T CB 0.326 69.117 68.868 -0.129 0.000 0.930 131 T HN 0.159 nan 8.240 nan 0.000 0.447 132 F N 3.397 122.947 119.950 -0.667 0.000 2.497 132 F HA 0.829 5.358 4.527 0.002 0.000 0.331 132 F C -0.160 175.345 175.800 -0.491 0.000 1.060 132 F CA -1.470 56.037 58.000 -0.822 0.000 0.989 132 F CB 1.286 39.603 39.000 -1.137 0.000 1.245 132 F HN 0.568 nan 8.300 nan 0.000 0.486 133 F N -1.230 118.588 119.950 -0.219 0.000 2.725 133 F HA 0.561 5.089 4.527 0.002 0.000 0.309 133 F C -2.119 173.618 175.800 -0.106 0.000 1.132 133 F CA -1.528 56.384 58.000 -0.147 0.000 0.957 133 F CB 0.911 39.810 39.000 -0.167 0.000 1.286 133 F HN 0.185 nan 8.300 nan 0.000 0.440 134 L N 2.865 124.167 121.223 0.131 0.000 2.288 134 L HA 0.400 4.741 4.340 0.002 0.000 0.283 134 L C -0.055 176.861 176.870 0.077 0.000 1.072 134 L CA -0.453 54.421 54.840 0.056 0.000 0.862 134 L CB 0.914 43.025 42.059 0.086 0.000 1.245 134 L HN 0.748 nan 8.230 nan 0.000 0.432 135 T N 1.511 116.069 114.554 0.007 0.000 2.932 135 T HA -0.013 4.338 4.350 0.002 0.000 0.312 135 T C 1.017 175.693 174.700 -0.039 0.000 1.071 135 T CA -0.234 61.804 62.100 -0.104 0.000 1.128 135 T CB 1.010 69.592 68.868 -0.476 0.000 0.984 135 T HN 0.438 nan 8.240 nan 0.000 0.549 136 Q N 0.967 120.763 119.800 -0.006 0.000 2.322 136 Q HA 0.171 4.513 4.340 0.002 0.000 0.203 136 Q C 1.471 177.544 176.000 0.121 0.000 0.923 136 Q CA 0.274 56.133 55.803 0.093 0.000 0.949 136 Q CB -0.095 28.718 28.738 0.125 0.000 1.039 136 Q HN 1.133 nan 8.270 nan 0.000 0.496 137 G N 0.602 109.400 108.800 -0.003 0.000 2.273 137 G HA2 -0.162 3.799 3.960 0.002 0.000 0.280 137 G HA3 -0.162 3.799 3.960 0.002 0.000 0.280 137 G C 0.064 175.035 174.900 0.118 0.000 1.047 137 G CA 0.523 45.641 45.100 0.030 0.000 0.869 137 G HN 0.633 nan 8.290 nan 0.000 0.502 138 A N -1.283 121.642 122.820 0.175 0.000 2.586 138 A HA 0.837 5.158 4.320 0.002 0.000 0.290 138 A C -0.682 177.089 177.584 0.313 0.000 1.086 138 A CA -0.695 51.483 52.037 0.236 0.000 0.665 138 A CB 0.968 20.097 19.000 0.215 0.000 1.279 138 A HN 0.908 nan 8.150 nan 0.000 0.423 139 L N 0.686 122.020 121.223 0.185 0.000 2.334 139 L HA 0.538 4.879 4.340 0.002 0.000 0.273 139 L C -0.371 176.513 176.870 0.025 0.000 1.013 139 L CA -0.824 54.081 54.840 0.108 0.000 0.816 139 L CB 1.449 43.501 42.059 -0.012 0.000 1.278 139 L HN 0.676 nan 8.230 nan 0.000 0.431 140 L N 2.491 123.693 121.223 -0.034 0.000 2.506 140 L HA 0.016 4.357 4.340 0.002 0.000 0.281 140 L C 1.036 177.833 176.870 -0.122 0.000 1.228 140 L CA 0.319 55.070 54.840 -0.148 0.000 0.850 140 L CB -0.152 41.801 42.059 -0.176 0.000 1.110 140 L HN 0.757 nan 8.230 nan 0.000 0.496 141 N N 0.547 119.153 118.700 -0.157 0.000 2.818 141 N HA -0.187 4.554 4.740 0.002 0.000 0.250 141 N C -0.742 174.758 175.510 -0.016 0.000 1.108 141 N CA 0.966 53.985 53.050 -0.052 0.000 0.745 141 N CB -0.729 37.706 38.487 -0.086 0.000 1.104 141 N HN 0.788 nan 8.380 nan 0.000 0.557 142 D N -0.188 120.215 120.400 0.005 0.000 2.419 142 D HA 0.309 4.950 4.640 0.002 0.000 0.234 142 D C 1.232 177.607 176.300 0.126 0.000 1.014 142 D CA -0.454 53.579 54.000 0.054 0.000 0.919 142 D CB 1.005 41.826 40.800 0.036 0.000 1.366 142 D HN 0.156 nan 8.370 nan 0.000 0.490 143 K N 0.907 121.407 120.400 0.167 0.000 2.362 143 K HA -0.096 4.225 4.320 0.002 0.000 0.200 143 K C 0.713 177.435 176.600 0.203 0.000 1.046 143 K CA 1.180 57.577 56.287 0.184 0.000 0.952 143 K CB -0.121 32.486 32.500 0.178 0.000 0.753 143 K HN 0.473 nan 8.250 nan 0.000 0.466 144 H N 0.727 119.835 119.070 0.062 0.000 2.539 144 H HA 0.084 4.641 4.556 0.002 0.000 0.269 144 H C 0.902 176.292 175.328 0.102 0.000 0.980 144 H CA 0.584 56.676 56.048 0.072 0.000 1.152 144 H CB 0.600 30.389 29.762 0.046 0.000 1.407 144 H HN 0.442 nan 8.280 nan 0.000 0.564 145 S N -0.341 115.486 115.700 0.211 0.000 2.572 145 S HA -0.042 4.430 4.470 0.002 0.000 0.228 145 S C 0.423 175.155 174.600 0.220 0.000 0.963 145 S CA -0.637 57.684 58.200 0.202 0.000 0.939 145 S CB -0.430 62.865 63.200 0.157 0.000 0.804 145 S HN 0.300 nan 8.310 nan 0.000 0.480 146 N N 1.298 120.099 118.700 0.170 0.000 2.402 146 N HA 0.377 5.118 4.740 0.002 0.000 0.259 146 N C 0.822 176.397 175.510 0.107 0.000 1.167 146 N CA 0.636 53.769 53.050 0.139 0.000 0.949 146 N CB -0.239 38.305 38.487 0.095 0.000 1.212 146 N HN 0.536 nan 8.380 nan 0.000 0.493 147 G N 2.162 111.024 108.800 0.103 0.000 2.184 147 G HA2 -0.279 3.682 3.960 0.002 0.000 0.206 147 G HA3 -0.279 3.682 3.960 0.002 0.000 0.206 147 G C 0.741 175.686 174.900 0.074 0.000 0.995 147 G CA 0.203 45.342 45.100 0.065 0.000 0.651 147 G HN 0.654 nan 8.290 nan 0.000 0.511 148 T N -0.509 114.117 114.554 0.120 0.000 3.179 148 T HA 0.071 4.422 4.350 0.002 0.000 0.269 148 T C 2.116 176.863 174.700 0.077 0.000 1.187 148 T CA 1.378 63.553 62.100 0.124 0.000 1.054 148 T CB -0.119 68.862 68.868 0.188 0.000 0.874 148 T HN 0.622 nan 8.240 nan 0.000 0.568 149 V N -0.260 119.677 119.914 0.037 0.000 2.667 149 V HA 0.089 4.210 4.120 0.002 0.000 0.252 149 V C 1.399 177.494 176.094 0.001 0.000 1.065 149 V CA 0.860 63.160 62.300 -0.000 0.000 1.083 149 V CB -0.557 31.248 31.823 -0.031 0.000 0.692 149 V HN 0.514 nan 8.190 nan 0.000 0.468 150 K N 1.373 121.772 120.400 -0.001 0.000 2.174 150 K HA 0.183 4.504 4.320 0.002 0.000 0.275 150 K C -0.702 175.885 176.600 -0.021 0.000 1.015 150 K CA -0.585 55.688 56.287 -0.022 0.000 0.933 150 K CB 0.692 33.165 32.500 -0.044 0.000 1.025 150 K HN 0.276 nan 8.250 nan 0.000 0.463 151 D N 3.938 124.313 120.400 -0.041 0.000 2.253 151 D HA 0.260 4.901 4.640 0.002 0.000 0.249 151 D C -0.504 175.710 176.300 -0.143 0.000 1.049 151 D CA -0.226 53.751 54.000 -0.039 0.000 0.929 151 D CB 0.841 41.628 40.800 -0.022 0.000 1.176 151 D HN 0.542 nan 8.370 nan 0.000 0.437 152 R N -0.178 120.247 120.500 -0.125 0.000 1.181 152 R HA -0.003 4.338 4.340 0.002 0.000 0.422 152 R C -1.002 175.168 176.300 -0.217 0.000 1.335 152 R CA 0.226 56.093 56.100 -0.389 0.000 1.047 152 R CB -1.619 28.093 30.300 -0.981 0.000 3.189 152 R HN 0.876 nan 8.270 nan 0.000 0.504 153 S N 0.631 116.322 115.700 -0.015 0.000 2.622 153 S HA 0.397 4.868 4.470 0.002 0.000 0.275 153 S C -2.571 172.037 174.600 0.012 0.000 1.112 153 S CA -1.035 57.084 58.200 -0.135 0.000 0.837 153 S CB 2.219 65.250 63.200 -0.282 0.000 1.082 153 S HN 0.353 nan 8.310 nan 0.000 0.456 154 P HA 0.110 nan 4.420 nan 0.000 0.239 154 P C 0.823 178.306 177.300 0.305 0.000 1.184 154 P CA 0.623 63.764 63.100 0.068 0.000 0.760 154 P CB -0.334 31.385 31.700 0.031 0.000 0.884 155 F N -0.602 119.420 119.950 0.120 0.000 2.446 155 F HA 0.174 4.703 4.527 0.002 0.000 0.292 155 F C 1.422 177.275 175.800 0.088 0.000 1.096 155 F CA -0.953 57.105 58.000 0.096 0.000 1.438 155 F CB -0.194 38.858 39.000 0.085 0.000 1.107 155 F HN -0.237 nan 8.300 nan 0.000 0.546 156 R N 2.440 123.103 120.500 0.272 0.000 2.488 156 R HA 0.008 4.349 4.340 0.002 0.000 0.317 156 R C -0.411 175.958 176.300 0.116 0.000 0.941 156 R CA 0.408 56.618 56.100 0.184 0.000 1.076 156 R CB -0.246 30.201 30.300 0.245 0.000 0.917 156 R HN 0.135 nan 8.270 nan 0.000 0.407 157 T N 2.129 116.699 114.554 0.028 0.000 2.879 157 T HA 0.398 4.749 4.350 0.002 0.000 0.290 157 T C -0.648 173.909 174.700 -0.238 0.000 0.993 157 T CA -1.088 60.978 62.100 -0.056 0.000 0.975 157 T CB 1.224 70.140 68.868 0.081 0.000 0.981 157 T HN 0.367 nan 8.240 nan 0.000 0.439 158 L N 4.113 125.135 121.223 -0.335 0.000 2.410 158 L HA 0.699 5.040 4.340 0.002 0.000 0.273 158 L C -0.730 175.727 176.870 -0.689 0.000 1.144 158 L CA 0.319 54.913 54.840 -0.410 0.000 0.863 158 L CB -0.151 41.747 42.059 -0.268 0.000 1.140 158 L HN 0.854 nan 8.230 nan 0.000 0.463 159 M N 3.848 122.909 119.600 -0.897 0.000 2.575 159 M HA 0.507 4.988 4.480 0.002 0.000 0.284 159 M C -0.378 174.983 176.300 -1.566 0.000 1.253 159 M CA -0.540 54.124 55.300 -1.060 0.000 0.861 159 M CB 2.518 34.671 32.600 -0.746 0.000 1.733 159 M HN 0.697 nan 8.290 nan 0.000 0.462 160 S N 0.324 115.307 115.700 -1.196 0.000 2.739 160 S HA 0.954 5.425 4.470 0.002 0.000 0.306 160 S C -0.615 173.646 174.600 -0.565 0.000 1.115 160 S CA -0.678 56.762 58.200 -1.266 0.000 0.985 160 S CB 2.067 64.164 63.200 -1.837 0.000 1.133 160 S HN 1.225 nan 8.310 nan 0.000 0.541 161 C N -2.039 117.006 119.300 -0.425 0.000 3.292 161 C HA 0.661 5.122 4.460 0.002 0.000 0.368 161 C C -3.408 171.462 174.990 -0.200 0.000 1.141 161 C CA -1.448 57.457 59.018 -0.189 0.000 1.194 161 C CB 0.232 27.979 27.740 0.012 0.000 1.533 161 C HN 0.702 nan 8.230 nan 0.000 0.532 162 P HA 0.252 nan 4.420 nan 0.000 0.269 162 P C 0.363 177.599 177.300 -0.106 0.000 1.211 162 P CA 0.019 63.049 63.100 -0.117 0.000 0.781 162 P CB 0.311 31.964 31.700 -0.078 0.000 0.877 163 I N -2.172 118.340 120.570 -0.097 0.000 2.993 163 I HA 0.291 4.462 4.170 0.002 0.000 0.286 163 I C 1.472 177.540 176.117 -0.082 0.000 1.215 163 I CA 0.198 61.440 61.300 -0.097 0.000 1.393 163 I CB -0.775 37.169 38.000 -0.093 0.000 1.371 163 I HN 0.691 nan 8.210 nan 0.000 0.602 164 G N 3.399 112.148 108.800 -0.084 0.000 2.284 164 G HA2 -0.259 3.702 3.960 0.002 0.000 0.261 164 G HA3 -0.259 3.702 3.960 0.002 0.000 0.261 164 G C 0.302 175.162 174.900 -0.068 0.000 0.997 164 G CA 0.399 45.456 45.100 -0.073 0.000 0.621 164 G HN 1.440 nan 8.290 nan 0.000 0.534 165 V N -1.028 118.840 119.914 -0.076 0.000 2.644 165 V HA 0.876 4.997 4.120 0.002 0.000 0.295 165 V C 0.755 176.791 176.094 -0.098 0.000 1.053 165 V CA -0.411 61.843 62.300 -0.076 0.000 0.987 165 V CB 1.368 33.147 31.823 -0.072 0.000 1.006 165 V HN 1.829 nan 8.190 nan 0.000 0.472 166 A N 5.665 128.428 122.820 -0.095 0.000 2.520 166 A HA 0.471 4.793 4.320 0.002 0.000 0.245 166 A C -1.727 175.766 177.584 -0.153 0.000 1.072 166 A CA -1.073 50.893 52.037 -0.119 0.000 0.761 166 A CB -0.433 18.508 19.000 -0.098 0.000 1.004 166 A HN 0.888 nan 8.150 nan 0.000 0.499 167 P HA 0.086 nan 4.420 nan 0.000 0.256 167 P C -0.306 176.903 177.300 -0.151 0.000 1.688 167 P CA 0.200 63.124 63.100 -0.294 0.000 1.162 167 P CB -0.257 30.901 31.700 -0.903 0.000 1.870 168 S N 2.553 118.168 115.700 -0.141 0.000 2.638 168 S HA 0.508 4.979 4.470 0.002 0.000 0.298 168 S C -2.047 172.362 174.600 -0.317 0.000 1.111 168 S CA -2.084 55.958 58.200 -0.264 0.000 1.027 168 S CB 1.128 64.199 63.200 -0.214 0.000 1.064 168 S HN 0.115 nan 8.310 nan 0.000 0.525 169 P HA -0.089 nan 4.420 nan 0.000 0.304 169 P C 0.245 177.431 177.300 -0.190 0.000 1.487 169 P CA 0.200 63.021 63.100 -0.465 0.000 0.753 169 P CB -1.086 30.292 31.700 -0.536 0.000 1.663 170 N N -1.432 117.227 118.700 -0.068 0.000 2.561 170 N HA -0.174 4.567 4.740 0.002 0.000 0.207 170 N C 0.233 175.726 175.510 -0.027 0.000 1.019 170 N CA 0.852 53.871 53.050 -0.052 0.000 0.945 170 N CB -1.241 37.210 38.487 -0.059 0.000 0.950 170 N HN 0.186 nan 8.380 nan 0.000 0.462 171 S N 0.752 116.467 115.700 0.024 0.000 2.481 171 S HA 0.124 4.595 4.470 0.002 0.000 0.276 171 S C 0.477 175.100 174.600 0.039 0.000 1.247 171 S CA -0.653 57.617 58.200 0.116 0.000 1.053 171 S CB 1.431 64.855 63.200 0.374 0.000 0.925 171 S HN 0.252 nan 8.310 nan 0.000 0.491 172 R N 2.834 123.282 120.500 -0.087 0.000 2.428 172 R HA 0.312 4.653 4.340 0.002 0.000 0.294 172 R C -0.714 175.502 176.300 -0.141 0.000 1.000 172 R CA -0.543 55.492 56.100 -0.109 0.000 0.960 172 R CB 0.504 30.680 30.300 -0.205 0.000 1.076 172 R HN 0.517 nan 8.270 nan 0.000 0.475 173 F N 3.070 122.935 119.950 -0.142 0.000 2.471 173 F HA 0.093 4.621 4.527 0.002 0.000 0.353 173 F C 0.768 176.461 175.800 -0.179 0.000 1.113 173 F CA 0.461 58.376 58.000 -0.142 0.000 1.262 173 F CB 1.001 39.956 39.000 -0.076 0.000 1.146 173 F HN 0.661 nan 8.300 nan 0.000 0.578 174 E N 1.807 121.387 120.200 -1.033 0.000 2.564 174 E HA 0.149 4.501 4.350 0.002 0.000 0.203 174 E C -0.272 176.013 176.600 -0.524 0.000 0.867 174 E CA 0.347 56.398 56.400 -0.583 0.000 1.250 174 E CB 0.723 30.148 29.700 -0.458 0.000 1.215 174 E HN 0.453 nan 8.360 nan 0.000 0.566 175 S N -0.520 114.658 115.700 -0.870 0.000 2.615 175 S HA 0.353 4.824 4.470 0.002 0.000 0.268 175 S C -1.702 172.771 174.600 -0.212 0.000 1.146 175 S CA -0.622 57.389 58.200 -0.316 0.000 0.818 175 S CB 1.324 64.431 63.200 -0.155 0.000 1.111 175 S HN -0.127 nan 8.310 nan 0.000 0.465 176 V N 2.330 122.286 119.914 0.069 0.000 2.364 176 V HA 0.866 4.987 4.120 0.002 0.000 0.272 176 V C 0.440 176.488 176.094 -0.077 0.000 1.036 176 V CA 0.616 62.972 62.300 0.093 0.000 0.880 176 V CB -0.067 31.839 31.823 0.138 0.000 0.991 176 V HN 1.230 nan 8.190 nan 0.000 0.460 177 A N 4.979 127.725 122.820 -0.124 0.000 2.569 177 A HA 0.569 4.891 4.320 0.002 0.000 0.292 177 A C -0.657 176.826 177.584 -0.167 0.000 1.032 177 A CA -0.657 51.196 52.037 -0.306 0.000 0.669 177 A CB 0.889 19.697 19.000 -0.320 0.000 1.290 177 A HN 0.945 nan 8.150 nan 0.000 0.422 178 W N 0.885 122.193 121.300 0.014 0.000 2.818 178 W HA 0.591 5.252 4.660 0.002 0.000 0.403 178 W C 0.029 176.560 176.519 0.019 0.000 0.991 178 W CA 0.239 57.590 57.345 0.010 0.000 1.925 178 W CB 0.219 29.681 29.460 0.002 0.000 1.166 178 W HN 1.194 nan 8.180 nan 0.000 0.605 179 S N 0.772 116.536 115.700 0.107 0.000 2.580 179 S HA 0.650 5.121 4.470 0.002 0.000 0.281 179 S C -1.089 173.494 174.600 -0.029 0.000 1.129 179 S CA 0.335 58.620 58.200 0.142 0.000 0.862 179 S CB 0.962 64.349 63.200 0.311 0.000 1.090 179 S HN 0.694 nan 8.310 nan 0.000 0.451 180 A N 1.598 124.436 122.820 0.029 0.000 2.361 180 A HA 0.868 5.189 4.320 0.002 0.000 0.297 180 A C -0.541 177.053 177.584 0.016 0.000 1.036 180 A CA 0.044 52.086 52.037 0.008 0.000 0.589 180 A CB 0.580 19.579 19.000 -0.001 0.000 1.418 180 A HN 1.741 nan 8.150 nan 0.000 0.539 181 T N -1.298 113.272 114.554 0.027 0.000 2.957 181 T HA 0.802 5.153 4.350 0.002 0.000 0.336 181 T C -1.393 173.347 174.700 0.066 0.000 1.462 181 T CA 0.592 62.684 62.100 -0.013 0.000 1.073 181 T CB 1.222 70.058 68.868 -0.053 0.000 1.319 181 T HN 2.494 nan 8.240 nan 0.000 0.485 182 A N 1.789 124.661 122.820 0.086 0.000 2.549 182 A HA 0.911 5.232 4.320 0.002 0.000 0.297 182 A C -0.341 177.275 177.584 0.053 0.000 1.061 182 A CA -0.466 51.566 52.037 -0.009 0.000 0.690 182 A CB 0.603 19.420 19.000 -0.306 0.000 1.287 182 A HN 1.738 nan 8.150 nan 0.000 0.402 183 c N -0.755 117.943 118.600 0.163 0.000 3.316 183 c HA 0.968 5.539 4.570 0.002 0.000 0.360 183 c C -0.029 174.227 174.090 0.276 0.000 1.560 183 c CA -0.599 55.882 56.329 0.254 0.000 1.229 183 c CB 1.149 43.805 42.510 0.243 0.000 1.823 183 c HN 1.324 nan 8.230 nan 0.000 0.440 184 S N -0.224 115.569 115.700 0.156 0.000 2.599 184 S HA 0.651 5.122 4.470 0.002 0.000 0.287 184 S C -0.595 173.928 174.600 -0.128 0.000 1.105 184 S CA -0.107 57.999 58.200 -0.156 0.000 0.899 184 S CB 1.458 64.278 63.200 -0.633 0.000 1.100 184 S HN 0.929 nan 8.310 nan 0.000 0.482 185 D N 0.993 121.249 120.400 -0.241 0.000 2.402 185 D HA 0.379 5.020 4.640 0.002 0.000 0.216 185 D C 1.141 177.108 176.300 -0.554 0.000 1.128 185 D CA 0.539 54.444 54.000 -0.157 0.000 0.833 185 D CB 0.212 41.017 40.800 0.008 0.000 0.971 185 D HN 0.855 nan 8.370 nan 0.000 0.503 186 G N 1.798 109.893 108.800 -1.175 0.000 2.698 186 G HA2 -0.204 3.757 3.960 0.002 0.000 0.200 186 G HA3 -0.204 3.757 3.960 0.002 0.000 0.200 186 G C -1.687 172.804 174.900 -0.682 0.000 2.083 186 G CA 0.068 44.368 45.100 -1.334 0.000 1.629 186 G HN 0.288 nan 8.290 nan 0.000 0.565 187 P HA 0.338 nan 4.420 nan 0.000 0.251 187 P C 0.740 177.829 177.300 -0.350 0.000 1.223 187 P CA 1.683 64.606 63.100 -0.294 0.000 0.796 187 P CB 0.972 32.586 31.700 -0.143 0.000 1.068 188 G N -0.566 107.974 108.800 -0.434 0.000 2.660 188 G HA2 0.472 4.433 3.960 0.002 0.000 0.294 188 G HA3 0.472 4.433 3.960 0.002 0.000 0.294 188 G C -2.002 172.525 174.900 -0.623 0.000 1.369 188 G CA -0.639 44.151 45.100 -0.516 0.000 0.912 188 G HN -0.063 nan 8.290 nan 0.000 0.479 189 W N 0.188 121.271 121.300 -0.362 0.000 2.438 189 W HA 0.611 5.273 4.660 0.002 0.000 0.324 189 W C -0.188 176.178 176.519 -0.255 0.000 1.119 189 W CA -0.780 56.440 57.345 -0.208 0.000 1.221 189 W CB 1.968 31.380 29.460 -0.080 0.000 1.253 189 W HN 0.413 nan 8.180 nan 0.000 0.555 190 L N 3.430 124.785 121.223 0.222 0.000 2.333 190 L HA 0.730 5.071 4.340 0.002 0.000 0.280 190 L C -0.143 176.828 176.870 0.167 0.000 1.004 190 L CA -0.305 54.666 54.840 0.218 0.000 0.820 190 L CB 1.502 43.714 42.059 0.256 0.000 1.247 190 L HN 0.392 nan 8.230 nan 0.000 0.416 191 T N 3.762 118.393 114.554 0.128 0.000 2.812 191 T HA 0.650 5.002 4.350 0.002 0.000 0.282 191 T C -0.365 174.368 174.700 0.055 0.000 0.990 191 T CA -0.431 61.716 62.100 0.079 0.000 0.960 191 T CB 0.585 69.485 68.868 0.054 0.000 0.948 191 T HN 0.539 nan 8.240 nan 0.000 0.438 192 I N 3.763 124.356 120.570 0.038 0.000 2.503 192 I HA 0.412 4.583 4.170 0.002 0.000 0.277 192 I C 0.906 177.008 176.117 -0.025 0.000 1.078 192 I CA -0.968 60.342 61.300 0.017 0.000 1.184 192 I CB 0.881 38.901 38.000 0.033 0.000 1.353 192 I HN 0.892 nan 8.210 nan 0.000 0.490 193 G N 6.439 115.204 108.800 -0.058 0.000 2.320 193 G HA2 0.638 4.599 3.960 0.002 0.000 0.300 193 G HA3 0.638 4.599 3.960 0.002 0.000 0.300 193 G C -0.329 174.452 174.900 -0.197 0.000 1.126 193 G CA -0.390 44.633 45.100 -0.127 0.000 0.896 193 G HN 0.519 nan 8.290 nan 0.000 0.436 194 I N 2.615 122.984 120.570 -0.335 0.000 2.310 194 I HA 0.252 4.423 4.170 0.002 0.000 0.287 194 I C 0.652 176.171 176.117 -0.997 0.000 1.073 194 I CA -0.221 60.781 61.300 -0.498 0.000 1.216 194 I CB 1.213 38.936 38.000 -0.462 0.000 1.415 194 I HN 0.339 nan 8.210 nan 0.000 0.480 195 T N 3.698 117.859 114.554 -0.655 0.000 2.905 195 T HA 0.904 5.255 4.350 0.002 0.000 0.283 195 T C -0.049 174.551 174.700 -0.166 0.000 1.031 195 T CA 0.308 61.998 62.100 -0.682 0.000 1.002 195 T CB 1.723 70.411 68.868 -0.299 0.000 1.200 195 T HN 0.953 nan 8.240 nan 0.000 0.560 196 G N 1.551 110.459 108.800 0.179 0.000 2.479 196 G HA2 0.049 4.010 3.960 0.002 0.000 0.686 196 G HA3 0.049 4.010 3.960 0.002 0.000 0.686 196 G C -3.054 172.072 174.900 0.377 0.000 1.295 196 G CA -0.665 44.579 45.100 0.240 0.000 0.922 196 G HN 0.696 nan 8.290 nan 0.000 0.582 197 P HA 0.183 nan 4.420 nan 0.000 0.268 197 P C 0.234 177.606 177.300 0.120 0.000 1.208 197 P CA 0.429 63.601 63.100 0.121 0.000 0.777 197 P CB 0.589 32.329 31.700 0.066 0.000 0.875 198 D N 1.744 122.143 120.400 -0.001 0.000 2.092 198 D HA -0.165 4.476 4.640 0.002 0.000 0.193 198 D C 2.193 178.494 176.300 0.001 0.000 0.994 198 D CA 2.392 56.358 54.000 -0.056 0.000 0.828 198 D CB -0.705 40.025 40.800 -0.116 0.000 0.963 198 D HN 0.451 nan 8.370 nan 0.000 0.450 199 A N -0.336 122.482 122.820 -0.002 0.000 1.917 199 A HA -0.119 4.202 4.320 0.002 0.000 0.219 199 A C 1.486 179.081 177.584 0.017 0.000 1.182 199 A CA 2.253 54.290 52.037 -0.000 0.000 0.633 199 A CB -0.462 18.537 19.000 -0.003 0.000 0.819 199 A HN 0.361 nan 8.150 nan 0.000 0.448 200 T N -3.568 111.015 114.554 0.047 0.000 3.734 200 T HA 0.669 5.020 4.350 0.002 0.000 0.238 200 T C -0.130 174.624 174.700 0.090 0.000 1.205 200 T CA 0.037 62.170 62.100 0.055 0.000 1.606 200 T CB -0.029 68.863 68.868 0.041 0.000 0.832 200 T HN 0.786 nan 8.240 nan 0.000 0.655 201 A N 1.391 124.295 122.820 0.139 0.000 2.429 201 A HA 0.711 5.032 4.320 0.002 0.000 0.242 201 A C 0.150 177.782 177.584 0.079 0.000 1.088 201 A CA -0.376 51.766 52.037 0.174 0.000 0.784 201 A CB 0.338 19.552 19.000 0.358 0.000 1.038 201 A HN 0.806 nan 8.150 nan 0.000 0.501 202 V N 0.171 120.095 119.914 0.016 0.000 2.709 202 V HA 0.625 4.746 4.120 0.002 0.000 0.308 202 V C 0.404 176.463 176.094 -0.058 0.000 1.062 202 V CA -0.325 61.974 62.300 -0.000 0.000 0.901 202 V CB 1.410 33.238 31.823 0.008 0.000 1.003 202 V HN 1.292 nan 8.190 nan 0.000 0.425 203 A N 3.643 126.452 122.820 -0.019 0.000 2.316 203 A HA 0.823 5.144 4.320 0.002 0.000 0.284 203 A C -0.532 177.040 177.584 -0.021 0.000 1.115 203 A CA -0.437 51.578 52.037 -0.036 0.000 0.812 203 A CB 1.054 20.063 19.000 0.015 0.000 1.064 203 A HN 0.898 nan 8.150 nan 0.000 0.489 204 V N 3.795 123.691 119.914 -0.030 0.000 2.409 204 V HA 0.241 4.362 4.120 0.002 0.000 0.290 204 V C -0.543 175.560 176.094 0.014 0.000 1.017 204 V CA -0.597 61.701 62.300 -0.004 0.000 0.841 204 V CB 1.188 33.006 31.823 -0.008 0.000 1.003 204 V HN 0.711 nan 8.190 nan 0.000 0.426 205 L N 4.999 126.240 121.223 0.031 0.000 2.315 205 L HA 0.489 4.830 4.340 0.002 0.000 0.283 205 L C 0.196 177.110 176.870 0.073 0.000 1.089 205 L CA 0.305 55.176 54.840 0.052 0.000 0.833 205 L CB 0.693 42.782 42.059 0.049 0.000 1.170 205 L HN 0.661 nan 8.230 nan 0.000 0.442 206 K N 3.704 124.158 120.400 0.091 0.000 2.259 206 K HA 0.411 4.732 4.320 0.002 0.000 0.252 206 K C -1.331 175.376 176.600 0.178 0.000 0.936 206 K CA -0.653 55.701 56.287 0.112 0.000 0.810 206 K CB 2.519 35.067 32.500 0.079 0.000 1.143 206 K HN 0.312 nan 8.250 nan 0.000 0.427 207 Y N 2.654 122.985 120.300 0.052 0.000 2.363 207 Y HA 0.181 4.732 4.550 0.002 0.000 0.325 207 Y C -0.843 175.101 175.900 0.073 0.000 0.984 207 Y CA -0.554 57.581 58.100 0.060 0.000 1.248 207 Y CB 0.661 39.136 38.460 0.025 0.000 1.116 207 Y HN 0.812 nan 8.280 nan 0.000 0.470 208 N N 4.159 122.666 118.700 -0.322 0.000 2.758 208 N HA -0.191 4.550 4.740 0.002 0.000 0.248 208 N C 0.781 176.278 175.510 -0.023 0.000 1.076 208 N CA 1.700 54.633 53.050 -0.195 0.000 0.696 208 N CB -1.156 37.147 38.487 -0.308 0.000 0.979 208 N HN 1.253 nan 8.380 nan 0.000 0.550 209 G N -2.057 106.754 108.800 0.018 0.000 2.336 209 G HA2 -0.304 3.657 3.960 0.002 0.000 0.233 209 G HA3 -0.304 3.657 3.960 0.002 0.000 0.233 209 G C 0.107 175.047 174.900 0.068 0.000 1.053 209 G CA 0.224 45.352 45.100 0.047 0.000 0.625 209 G HN 0.366 nan 8.290 nan 0.000 0.511 210 I N 2.499 123.117 120.570 0.079 0.000 2.441 210 I HA 0.365 4.536 4.170 0.002 0.000 0.287 210 I C 1.327 177.499 176.117 0.092 0.000 1.049 210 I CA -1.189 60.161 61.300 0.083 0.000 1.381 210 I CB 0.835 38.889 38.000 0.090 0.000 1.409 210 I HN 0.137 nan 8.210 nan 0.000 0.523 211 I N 5.866 126.478 120.570 0.071 0.000 2.618 211 I HA -0.041 4.130 4.170 0.002 0.000 0.284 211 I C 1.340 177.494 176.117 0.061 0.000 1.146 211 I CA 0.436 61.774 61.300 0.063 0.000 1.425 211 I CB 0.751 38.780 38.000 0.048 0.000 1.383 211 I HN 0.759 nan 8.210 nan 0.000 0.562 212 T N -0.331 114.261 114.554 0.062 0.000 2.986 212 T HA 0.252 4.603 4.350 0.002 0.000 0.264 212 T C 0.101 174.816 174.700 0.026 0.000 0.964 212 T CA -0.218 61.910 62.100 0.046 0.000 0.895 212 T CB 0.580 69.484 68.868 0.060 0.000 1.163 212 T HN 0.589 nan 8.240 nan 0.000 0.517 213 D N 0.195 120.612 120.400 0.029 0.000 2.808 213 D HA 0.439 5.080 4.640 0.002 0.000 0.294 213 D C -1.464 174.850 176.300 0.023 0.000 1.278 213 D CA 0.203 54.215 54.000 0.020 0.000 0.756 213 D CB 1.689 42.497 40.800 0.014 0.000 1.271 213 D HN 0.378 nan 8.370 nan 0.000 0.425 214 T N -1.355 113.211 114.554 0.020 0.000 2.792 214 T HA 0.707 5.059 4.350 0.002 0.000 0.303 214 T C -1.855 172.862 174.700 0.028 0.000 1.310 214 T CA -0.740 61.373 62.100 0.023 0.000 1.007 214 T CB 1.651 70.532 68.868 0.021 0.000 1.335 214 T HN 0.405 nan 8.240 nan 0.000 0.504 215 L N 0.487 121.734 121.223 0.040 0.000 2.526 215 L HA 0.745 5.086 4.340 0.002 0.000 0.263 215 L C -1.026 175.895 176.870 0.086 0.000 0.943 215 L CA -0.655 54.224 54.840 0.064 0.000 0.859 215 L CB 1.933 44.038 42.059 0.077 0.000 1.313 215 L HN 1.064 nan 8.230 nan 0.000 0.406 216 K N 2.106 122.568 120.400 0.104 0.000 2.118 216 K HA 0.616 4.938 4.320 0.002 0.000 0.254 216 K C -0.249 176.455 176.600 0.174 0.000 0.961 216 K CA -0.555 55.797 56.287 0.109 0.000 0.876 216 K CB 1.669 34.218 32.500 0.082 0.000 1.077 216 K HN 0.757 nan 8.250 nan 0.000 0.440 217 S N 2.237 118.011 115.700 0.123 0.000 2.558 217 S HA -0.063 4.408 4.470 0.002 0.000 0.293 217 S C 0.565 175.248 174.600 0.138 0.000 1.292 217 S CA 0.203 58.446 58.200 0.072 0.000 1.063 217 S CB 0.146 63.343 63.200 -0.005 0.000 0.831 217 S HN 0.700 nan 8.310 nan 0.000 0.499 218 W N 3.991 125.291 121.300 -0.001 0.000 2.915 218 W HA 0.550 5.212 4.660 0.002 0.000 0.276 218 W C 1.335 177.809 176.519 -0.074 0.000 1.215 218 W CA -0.235 57.085 57.345 -0.041 0.000 1.514 218 W CB -0.018 29.407 29.460 -0.060 0.000 1.017 218 W HN 0.557 nan 8.180 nan 0.000 0.598 219 K N 0.860 120.980 120.400 -0.467 0.000 2.355 219 K HA 0.317 4.638 4.320 0.002 0.000 0.198 219 K C 1.446 177.933 176.600 -0.188 0.000 1.039 219 K CA 0.604 56.683 56.287 -0.347 0.000 1.075 219 K CB 0.318 32.526 32.500 -0.486 0.000 0.870 219 K HN 0.189 nan 8.250 nan 0.000 0.540 220 G N 1.347 110.050 108.800 -0.162 0.000 2.198 220 G HA2 -0.316 3.645 3.960 0.002 0.000 0.257 220 G HA3 -0.316 3.645 3.960 0.002 0.000 0.257 220 G C -0.314 174.543 174.900 -0.072 0.000 1.042 220 G CA 0.422 45.473 45.100 -0.082 0.000 0.791 220 G HN 0.448 nan 8.290 nan 0.000 0.502 221 N N -0.159 118.481 118.700 -0.099 0.000 2.707 221 N HA 0.441 5.182 4.740 0.002 0.000 0.249 221 N C 0.634 176.113 175.510 -0.052 0.000 1.299 221 N CA -0.836 52.174 53.050 -0.066 0.000 0.769 221 N CB 0.151 38.605 38.487 -0.055 0.000 1.236 221 N HN 0.401 nan 8.380 nan 0.000 0.524 222 I N 1.666 122.228 120.570 -0.013 0.000 7.474 222 I HA -0.297 3.874 4.170 0.002 0.000 0.126 222 I C 0.306 176.492 176.117 0.115 0.000 1.805 222 I CA 0.404 61.738 61.300 0.057 0.000 2.128 222 I CB -0.889 37.093 38.000 -0.030 0.000 3.592 222 I HN 0.687 nan 8.210 nan 0.000 0.196 223 M N 6.366 126.035 119.600 0.115 0.000 2.251 223 M HA 0.191 4.672 4.480 0.002 0.000 0.343 223 M C 0.534 176.954 176.300 0.200 0.000 1.245 223 M CA 0.958 56.285 55.300 0.046 0.000 1.061 223 M CB 0.287 32.904 32.600 0.029 0.000 1.723 223 M HN 0.505 nan 8.290 nan 0.000 0.449 224 R N 2.613 123.208 120.500 0.159 0.000 2.604 224 R HA 0.550 4.891 4.340 0.002 0.000 0.270 224 R C -1.303 175.091 176.300 0.157 0.000 1.052 224 R CA -1.003 55.223 56.100 0.211 0.000 0.902 224 R CB 1.465 31.921 30.300 0.261 0.000 1.233 224 R HN 0.658 nan 8.270 nan 0.000 0.455 225 T N -0.513 114.120 114.554 0.131 0.000 2.819 225 T HA 0.139 4.490 4.350 0.002 0.000 0.271 225 T C 1.113 175.870 174.700 0.094 0.000 0.986 225 T CA -0.367 61.798 62.100 0.107 0.000 0.989 225 T CB 1.279 70.192 68.868 0.075 0.000 1.396 225 T HN 0.666 nan 8.240 nan 0.000 0.597 226 Q N 0.117 119.954 119.800 0.061 0.000 2.156 226 Q HA -0.175 4.166 4.340 0.002 0.000 0.211 226 Q C -0.042 175.974 176.000 0.026 0.000 0.995 226 Q CA 1.821 57.647 55.803 0.038 0.000 0.877 226 Q CB -0.130 28.603 28.738 -0.008 0.000 0.920 226 Q HN 0.636 nan 8.270 nan 0.000 0.416 227 E N -0.446 119.726 120.200 -0.047 0.000 2.694 227 E HA -0.159 4.192 4.350 0.002 0.000 0.272 227 E C -0.549 175.898 176.600 -0.255 0.000 1.040 227 E CA 1.087 57.468 56.400 -0.031 0.000 0.809 227 E CB -1.710 28.097 29.700 0.179 0.000 1.389 227 E HN 0.304 nan 8.360 nan 0.000 0.413 228 S N -1.025 114.233 115.700 -0.736 0.000 2.655 228 S HA 0.305 4.776 4.470 0.002 0.000 0.266 228 S C -1.117 172.876 174.600 -1.012 0.000 1.149 228 S CA -0.299 57.301 58.200 -1.001 0.000 0.818 228 S CB 1.846 65.037 63.200 -0.014 0.000 1.130 228 S HN 0.279 nan 8.310 nan 0.000 0.476 229 E N 0.484 120.509 120.200 -0.291 0.000 2.398 229 E HA 0.390 4.742 4.350 0.002 0.000 0.263 229 E C -0.024 176.662 176.600 0.143 0.000 1.046 229 E CA -0.396 56.096 56.400 0.152 0.000 0.908 229 E CB 0.267 30.241 29.700 0.457 0.000 0.963 229 E HN 0.735 nan 8.360 nan 0.000 0.431 230 c N 1.730 120.435 118.600 0.175 0.000 2.407 230 c HA 0.782 5.354 4.570 0.002 0.000 0.366 230 c C 0.021 174.267 174.090 0.261 0.000 1.213 230 c CA -1.048 55.403 56.329 0.204 0.000 2.011 230 c CB 0.463 43.084 42.510 0.186 0.000 2.306 230 c HN 0.511 nan 8.230 nan 0.000 0.527 231 V N 0.238 120.323 119.914 0.286 0.000 2.581 231 V HA 0.560 4.682 4.120 0.002 0.000 0.303 231 V C -0.189 176.135 176.094 0.382 0.000 1.041 231 V CA -0.113 62.364 62.300 0.296 0.000 0.907 231 V CB 1.422 33.365 31.823 0.200 0.000 0.994 231 V HN 1.168 nan 8.190 nan 0.000 0.442 232 c N 3.780 122.601 118.600 0.368 0.000 2.507 232 c HA 0.769 5.340 4.570 0.002 0.000 0.319 232 c C -0.360 173.958 174.090 0.380 0.000 1.208 232 c CA -0.818 55.747 56.329 0.393 0.000 1.619 232 c CB 1.203 43.895 42.510 0.303 0.000 2.230 232 c HN 0.922 nan 8.230 nan 0.000 0.492 233 Q N 1.170 121.218 119.800 0.413 0.000 2.268 233 Q HA 0.302 4.644 4.340 0.002 0.000 0.266 233 Q C -1.376 174.839 176.000 0.358 0.000 1.006 233 Q CA -0.485 55.509 55.803 0.318 0.000 0.824 233 Q CB 1.863 30.737 28.738 0.226 0.000 1.306 233 Q HN 0.853 nan 8.270 nan 0.000 0.424 234 D N 3.713 124.279 120.400 0.277 0.000 2.803 234 D HA -0.229 4.413 4.640 0.002 0.000 0.233 234 D C 0.051 176.553 176.300 0.337 0.000 1.182 234 D CA 1.600 55.816 54.000 0.359 0.000 0.726 234 D CB -0.600 40.399 40.800 0.331 0.000 0.987 234 D HN 0.936 nan 8.370 nan 0.000 0.412 235 E N -3.051 117.275 120.200 0.210 0.000 4.250 235 E HA -0.293 4.058 4.350 0.002 0.000 0.325 235 E C 0.232 176.653 176.600 -0.297 0.000 0.640 235 E CA 1.458 57.784 56.400 -0.124 0.000 1.343 235 E CB -1.413 28.082 29.700 -0.343 0.000 1.759 235 E HN 0.500 nan 8.360 nan 0.000 0.401 236 F N 1.114 121.125 119.950 0.103 0.000 2.421 236 F HA 0.370 4.899 4.527 0.002 0.000 0.337 236 F C 0.788 176.606 175.800 0.031 0.000 1.105 236 F CA -0.727 57.278 58.000 0.009 0.000 1.049 236 F CB 1.267 40.264 39.000 -0.006 0.000 1.139 236 F HN -0.101 nan 8.300 nan 0.000 0.479 237 c N 2.646 121.266 118.600 0.033 0.000 2.435 237 c HA 0.688 5.259 4.570 0.002 0.000 0.333 237 c C -0.877 173.098 174.090 -0.193 0.000 1.202 237 c CA -1.106 55.272 56.329 0.083 0.000 1.830 237 c CB 0.621 43.204 42.510 0.122 0.000 2.326 237 c HN 0.649 nan 8.230 nan 0.000 0.507 238 Y N 0.031 120.471 120.300 0.232 0.000 2.512 238 Y HA 0.744 5.295 4.550 0.002 0.000 0.348 238 Y C 0.487 176.525 175.900 0.229 0.000 0.990 238 Y CA -0.507 57.747 58.100 0.256 0.000 1.033 238 Y CB 2.058 40.785 38.460 0.445 0.000 1.259 238 Y HN 0.711 nan 8.280 nan 0.000 0.461 239 T N 1.632 116.368 114.554 0.303 0.000 2.645 239 T HA 0.647 4.998 4.350 0.002 0.000 0.300 239 T C -2.484 172.298 174.700 0.135 0.000 1.210 239 T CA -0.538 61.692 62.100 0.217 0.000 1.034 239 T CB 1.324 70.276 68.868 0.139 0.000 1.537 239 T HN 0.483 nan 8.240 nan 0.000 0.492 240 L N 2.344 123.631 121.223 0.106 0.000 2.464 240 L HA 0.666 5.007 4.340 0.002 0.000 0.266 240 L C -1.592 175.346 176.870 0.114 0.000 0.965 240 L CA -0.666 54.214 54.840 0.066 0.000 0.833 240 L CB 1.598 43.676 42.059 0.032 0.000 1.296 240 L HN 0.730 nan 8.230 nan 0.000 0.405 241 I N 3.207 123.882 120.570 0.175 0.000 2.466 241 I HA 0.369 4.541 4.170 0.002 0.000 0.289 241 I C 0.125 176.467 176.117 0.375 0.000 1.026 241 I CA -0.340 61.111 61.300 0.252 0.000 1.078 241 I CB 2.401 40.574 38.000 0.288 0.000 1.249 241 I HN 0.498 nan 8.210 nan 0.000 0.429 242 T N 3.326 118.052 114.554 0.286 0.000 2.927 242 T HA 0.416 4.767 4.350 0.002 0.000 0.281 242 T C -0.879 173.846 174.700 0.041 0.000 0.998 242 T CA -0.309 61.984 62.100 0.323 0.000 1.019 242 T CB 1.245 70.304 68.868 0.318 0.000 1.061 242 T HN 0.578 nan 8.240 nan 0.000 0.518 243 D N -0.498 119.854 120.400 -0.081 0.000 2.301 243 D HA 0.487 5.128 4.640 0.002 0.000 0.203 243 D C -0.346 175.868 176.300 -0.143 0.000 1.300 243 D CA 0.040 53.839 54.000 -0.335 0.000 0.899 243 D CB 0.474 40.612 40.800 -1.102 0.000 1.597 243 D HN 0.889 nan 8.370 nan 0.000 0.538 244 G N 2.431 111.206 108.800 -0.043 0.000 2.323 244 G HA2 0.435 4.396 3.960 0.002 0.000 0.291 244 G HA3 0.435 4.396 3.960 0.002 0.000 0.291 244 G C -3.196 171.699 174.900 -0.007 0.000 1.278 244 G CA -0.713 44.391 45.100 0.007 0.000 0.860 244 G HN 0.271 nan 8.290 nan 0.000 0.504 245 P HA 0.313 nan 4.420 nan 0.000 0.284 245 P C 0.583 177.887 177.300 0.007 0.000 1.258 245 P CA 0.086 63.151 63.100 -0.057 0.000 0.824 245 P CB 2.265 33.887 31.700 -0.130 0.000 1.038 246 S N 1.061 116.790 115.700 0.049 0.000 2.436 246 S HA -0.095 4.377 4.470 0.002 0.000 0.228 246 S C 1.227 175.825 174.600 -0.003 0.000 1.014 246 S CA 1.011 59.320 58.200 0.182 0.000 0.950 246 S CB -0.747 62.540 63.200 0.145 0.000 0.784 246 S HN 0.341 nan 8.310 nan 0.000 0.504 247 D N 1.598 121.934 120.400 -0.108 0.000 2.137 247 D HA -0.069 4.572 4.640 0.002 0.000 0.189 247 D C 1.430 177.488 176.300 -0.402 0.000 0.998 247 D CA 1.763 55.671 54.000 -0.153 0.000 0.839 247 D CB -0.212 40.505 40.800 -0.139 0.000 0.962 247 D HN 0.559 nan 8.370 nan 0.000 0.446 248 A N -0.272 122.046 122.820 -0.836 0.000 3.102 248 A HA 0.205 4.526 4.320 0.002 0.000 0.183 248 A C -0.348 176.037 177.584 -1.998 0.000 0.985 248 A CA -0.337 50.471 52.037 -2.048 0.000 1.237 248 A CB 0.317 18.611 19.000 -1.177 0.000 1.856 248 A HN -0.099 nan 8.150 nan 0.000 0.670 249 Q N 0.769 119.606 119.800 -1.605 0.000 2.289 249 Q HA 0.506 4.847 4.340 0.002 0.000 0.273 249 Q C -0.147 175.421 176.000 -0.721 0.000 1.029 249 Q CA 0.495 55.710 55.803 -0.979 0.000 0.896 249 Q CB 0.910 29.251 28.738 -0.662 0.000 1.182 249 Q HN 0.741 nan 8.270 nan 0.000 0.385 250 A N 3.139 125.638 122.820 -0.535 0.000 2.443 250 A HA 0.863 5.184 4.320 0.002 0.000 0.278 250 A C -1.286 175.461 177.584 -1.394 0.000 1.252 250 A CA -0.600 51.062 52.037 -0.625 0.000 0.816 250 A CB 1.001 20.060 19.000 0.098 0.000 1.369 250 A HN 0.548 nan 8.150 nan 0.000 0.446 251 F N -0.804 118.787 119.950 -0.598 0.000 2.546 251 F HA 0.657 5.185 4.527 0.002 0.000 0.320 251 F C -0.938 174.527 175.800 -0.557 0.000 1.076 251 F CA -0.293 57.265 58.000 -0.737 0.000 0.928 251 F CB 1.689 40.675 39.000 -0.024 0.000 1.189 251 F HN 0.439 nan 8.300 nan 0.000 0.465 252 Y N 0.444 121.022 120.300 0.465 0.000 2.425 252 Y HA 0.638 5.189 4.550 0.002 0.000 0.344 252 Y C -0.542 175.453 175.900 0.158 0.000 0.969 252 Y CA -1.280 57.011 58.100 0.319 0.000 1.052 252 Y CB 1.866 40.419 38.460 0.156 0.000 1.215 252 Y HN 0.377 nan 8.280 nan 0.000 0.451 253 K N 3.661 124.204 120.400 0.238 0.000 2.316 253 K HA 0.648 4.969 4.320 0.002 0.000 0.251 253 K C -1.262 175.287 176.600 -0.085 0.000 0.934 253 K CA -0.783 55.474 56.287 -0.050 0.000 0.802 253 K CB 2.585 34.932 32.500 -0.255 0.000 1.171 253 K HN 0.620 nan 8.250 nan 0.000 0.426 254 I N 4.432 124.882 120.570 -0.200 0.000 2.330 254 I HA 0.271 4.442 4.170 0.002 0.000 0.289 254 I C -0.178 175.821 176.117 -0.197 0.000 1.001 254 I CA -0.700 60.418 61.300 -0.303 0.000 1.193 254 I CB 0.733 38.378 38.000 -0.592 0.000 1.345 254 I HN 0.304 nan 8.210 nan 0.000 0.461 255 L N 5.782 126.939 121.223 -0.110 0.000 2.387 255 L HA 0.546 4.887 4.340 0.002 0.000 0.266 255 L C -0.021 176.799 176.870 -0.083 0.000 1.059 255 L CA -0.856 53.939 54.840 -0.074 0.000 0.801 255 L CB 1.293 43.335 42.059 -0.028 0.000 1.223 255 L HN 0.551 nan 8.230 nan 0.000 0.456 256 K N 2.086 122.408 120.400 -0.130 0.000 2.723 256 K HA 0.467 4.789 4.320 0.002 0.000 0.229 256 K C -1.521 175.000 176.600 -0.131 0.000 1.022 256 K CA -0.434 55.684 56.287 -0.281 0.000 1.045 256 K CB 0.725 33.085 32.500 -0.234 0.000 1.227 256 K HN 0.358 nan 8.250 nan 0.000 0.516 257 I N 2.234 122.737 120.570 -0.112 0.000 2.566 257 I HA 0.447 4.618 4.170 0.002 0.000 0.303 257 I C -0.191 175.921 176.117 -0.008 0.000 0.983 257 I CA -0.451 60.833 61.300 -0.026 0.000 1.235 257 I CB 1.430 39.423 38.000 -0.011 0.000 1.386 257 I HN 0.316 nan 8.210 nan 0.000 0.494 258 K N 4.410 124.763 120.400 -0.079 0.000 2.687 258 K HA 0.234 4.555 4.320 0.002 0.000 0.249 258 K C -1.122 175.270 176.600 -0.347 0.000 0.994 258 K CA -0.524 55.589 56.287 -0.289 0.000 0.913 258 K CB 0.774 32.974 32.500 -0.499 0.000 1.202 258 K HN 0.514 nan 8.250 nan 0.000 0.460 259 K N 1.871 121.967 120.400 -0.506 0.000 3.161 259 K HA -0.184 4.137 4.320 0.002 0.000 0.270 259 K C 0.580 176.856 176.600 -0.540 0.000 1.115 259 K CA 1.048 56.793 56.287 -0.904 0.000 0.789 259 K CB -2.069 30.045 32.500 -0.644 0.000 1.256 259 K HN 1.167 nan 8.250 nan 0.000 0.492 260 G N -0.433 108.223 108.800 -0.240 0.000 2.189 260 G HA2 -0.390 3.572 3.960 0.002 0.000 0.267 260 G HA3 -0.390 3.572 3.960 0.002 0.000 0.267 260 G C 0.059 174.939 174.900 -0.034 0.000 0.975 260 G CA 1.072 46.164 45.100 -0.013 0.000 0.644 260 G HN 0.377 nan 8.290 nan 0.000 0.537 261 K N 0.517 120.866 120.400 -0.084 0.000 2.253 261 K HA 0.507 4.828 4.320 0.002 0.000 0.277 261 K C 0.806 177.392 176.600 -0.025 0.000 1.053 261 K CA -0.730 55.527 56.287 -0.049 0.000 0.892 261 K CB 0.880 33.341 32.500 -0.065 0.000 1.102 261 K HN 0.249 nan 8.250 nan 0.000 0.469 262 I N 4.571 125.134 120.570 -0.012 0.000 2.725 262 I HA -0.067 4.105 4.170 0.002 0.000 0.296 262 I C 0.007 176.120 176.117 -0.007 0.000 1.155 262 I CA 0.087 61.380 61.300 -0.011 0.000 1.450 262 I CB -0.001 37.990 38.000 -0.014 0.000 1.478 262 I HN 0.289 nan 8.210 nan 0.000 0.642 263 V N 6.286 126.208 119.914 0.014 0.000 2.224 263 V HA 0.205 4.326 4.120 0.002 0.000 0.289 263 V C 0.297 176.385 176.094 -0.011 0.000 1.518 263 V CA 0.068 62.386 62.300 0.030 0.000 1.533 263 V CB -1.182 30.718 31.823 0.129 0.000 1.460 263 V HN 1.031 nan 8.190 nan 0.000 0.515 264 S N 1.081 116.761 115.700 -0.034 0.000 3.540 264 S HA 0.132 4.603 4.470 0.002 0.000 0.712 264 S C -1.163 173.393 174.600 -0.073 0.000 0.823 264 S CA -0.134 58.033 58.200 -0.055 0.000 1.177 264 S CB -0.076 63.088 63.200 -0.059 0.000 0.798 264 S HN 1.831 nan 8.310 nan 0.000 0.328 265 V N 1.140 121.003 119.914 -0.085 0.000 3.106 265 V HA 0.774 4.895 4.120 0.002 0.000 0.280 265 V C -1.832 174.193 176.094 -0.116 0.000 1.525 265 V CA -0.569 61.663 62.300 -0.113 0.000 0.999 265 V CB 1.813 33.552 31.823 -0.140 0.000 1.186 265 V HN 1.259 nan 8.190 nan 0.000 0.448 266 K N 3.313 123.638 120.400 -0.126 0.000 2.371 266 K HA 0.559 4.880 4.320 0.002 0.000 0.251 266 K C -1.513 175.007 176.600 -0.132 0.000 0.934 266 K CA -0.813 55.421 56.287 -0.089 0.000 0.798 266 K CB 1.990 34.486 32.500 -0.006 0.000 1.204 266 K HN 0.804 nan 8.250 nan 0.000 0.427 267 D N 2.585 122.921 120.400 -0.108 0.000 2.313 267 D HA 0.102 4.743 4.640 0.002 0.000 0.239 267 D C -0.023 176.238 176.300 -0.064 0.000 1.142 267 D CA -0.315 53.612 54.000 -0.122 0.000 0.847 267 D CB 1.565 42.292 40.800 -0.121 0.000 1.082 267 D HN 0.036 nan 8.370 nan 0.000 0.480 268 V N 2.449 122.287 119.914 -0.127 0.000 2.555 268 V HA -0.040 4.081 4.120 0.002 0.000 0.286 268 V C 0.565 176.611 176.094 -0.081 0.000 1.044 268 V CA -0.010 62.100 62.300 -0.315 0.000 1.026 268 V CB 1.144 32.750 31.823 -0.362 0.000 0.981 268 V HN 0.442 nan 8.190 nan 0.000 0.480 269 D N 4.425 124.798 120.400 -0.044 0.000 2.479 269 D HA 0.512 5.153 4.640 0.002 0.000 0.218 269 D C 0.016 176.329 176.300 0.022 0.000 1.131 269 D CA -0.099 53.952 54.000 0.086 0.000 0.916 269 D CB 0.898 41.804 40.800 0.177 0.000 1.022 269 D HN 0.679 nan 8.370 nan 0.000 0.515 270 A N 4.775 127.619 122.820 0.041 0.000 2.938 270 A HA 0.405 4.726 4.320 0.002 0.000 0.344 270 A C -2.487 175.172 177.584 0.125 0.000 1.142 270 A CA -1.273 50.687 52.037 -0.129 0.000 0.841 270 A CB 0.588 19.531 19.000 -0.095 0.000 1.083 270 A HN 0.279 nan 8.150 nan 0.000 0.479 271 P HA 0.205 nan 4.420 nan 0.000 0.267 271 P C 0.882 178.462 177.300 0.466 0.000 1.209 271 P CA 1.588 64.840 63.100 0.253 0.000 0.763 271 P CB 0.941 32.748 31.700 0.178 0.000 0.816 272 G N 2.042 111.150 108.800 0.515 0.000 2.143 272 G HA2 -0.235 3.726 3.960 0.002 0.000 0.248 272 G HA3 -0.235 3.726 3.960 0.002 0.000 0.248 272 G C -0.468 174.760 174.900 0.546 0.000 0.991 272 G CA -0.424 45.010 45.100 0.556 0.000 0.689 272 G HN 0.415 nan 8.290 nan 0.000 0.522 273 F N 0.601 120.722 119.950 0.285 0.000 2.467 273 F HA 0.490 5.018 4.527 0.002 0.000 0.336 273 F C 0.423 176.262 175.800 0.065 0.000 1.123 273 F CA -1.449 56.557 58.000 0.011 0.000 0.964 273 F CB 1.501 40.272 39.000 -0.382 0.000 1.136 273 F HN 0.166 nan 8.300 nan 0.000 0.447 274 H N 4.640 123.726 119.070 0.026 0.000 2.641 274 H HA 0.377 4.934 4.556 0.002 0.000 0.295 274 H C -1.279 173.896 175.328 -0.255 0.000 1.070 274 H CA -0.370 55.710 56.048 0.054 0.000 1.257 274 H CB 0.546 30.457 29.762 0.247 0.000 1.393 274 H HN 0.522 nan 8.280 nan 0.000 0.464 275 F N 4.340 123.979 119.950 -0.519 0.000 2.444 275 F HA 0.237 4.765 4.527 0.002 0.000 0.342 275 F C -0.368 175.203 175.800 -0.382 0.000 1.121 275 F CA -0.515 57.141 58.000 -0.573 0.000 0.997 275 F CB 1.443 39.889 39.000 -0.923 0.000 1.130 275 F HN 0.640 nan 8.300 nan 0.000 0.454 276 E N 2.121 122.331 120.200 0.017 0.000 2.389 276 E HA 0.205 4.557 4.350 0.002 0.000 0.281 276 E C -1.445 175.186 176.600 0.052 0.000 1.072 276 E CA -1.141 55.269 56.400 0.017 0.000 0.845 276 E CB 1.173 30.839 29.700 -0.056 0.000 1.239 276 E HN 0.634 nan 8.360 nan 0.000 0.434 277 E N 0.052 120.307 120.200 0.091 0.000 2.252 277 E HA -0.189 4.162 4.350 0.002 0.000 0.199 277 E C -0.808 175.855 176.600 0.105 0.000 1.352 277 E CA 0.656 57.130 56.400 0.124 0.000 0.682 277 E CB -1.868 27.930 29.700 0.163 0.000 1.142 277 E HN 0.529 nan 8.360 nan 0.000 0.367 278 c N 1.330 119.987 118.600 0.094 0.000 2.536 278 c HA 0.290 4.862 4.570 0.002 0.000 0.396 278 c C 1.152 175.316 174.090 0.122 0.000 1.279 278 c CA -0.307 56.084 56.329 0.102 0.000 2.148 278 c CB 0.954 43.511 42.510 0.078 0.000 2.584 278 c HN 0.438 nan 8.230 nan 0.000 0.579 279 S N 1.872 117.659 115.700 0.146 0.000 2.474 279 S HA 0.375 4.846 4.470 0.002 0.000 0.320 279 S C -0.114 174.618 174.600 0.220 0.000 1.067 279 S CA -0.479 57.821 58.200 0.167 0.000 1.127 279 S CB 0.210 63.501 63.200 0.152 0.000 0.971 279 S HN 0.833 nan 8.310 nan 0.000 0.472 280 c N 2.596 121.335 118.600 0.232 0.000 2.484 280 c HA 0.939 5.511 4.570 0.002 0.000 0.409 280 c C -0.621 173.716 174.090 0.411 0.000 1.434 280 c CA -0.701 55.769 56.329 0.236 0.000 1.913 280 c CB 0.228 42.820 42.510 0.137 0.000 2.028 280 c HN 0.912 nan 8.230 nan 0.000 0.516 281 Y N -2.250 118.109 120.300 0.099 0.000 2.554 281 Y HA 0.469 5.020 4.550 0.002 0.000 0.338 281 Y C -3.388 172.528 175.900 0.028 0.000 1.247 281 Y CA -2.076 56.097 58.100 0.122 0.000 1.255 281 Y CB -0.400 38.196 38.460 0.227 0.000 1.346 281 Y HN 0.501 nan 8.280 nan 0.000 0.481 282 P HA 0.347 nan 4.420 nan 0.000 0.278 282 P C -0.241 177.013 177.300 -0.077 0.000 1.238 282 P CA -0.229 62.807 63.100 -0.106 0.000 0.794 282 P CB 1.858 33.545 31.700 -0.022 0.000 0.955 283 S N 0.602 116.206 115.700 -0.159 0.000 2.598 283 S HA 0.503 4.974 4.470 0.002 0.000 0.209 283 S C 0.259 174.792 174.600 -0.112 0.000 1.029 283 S CA -0.040 58.093 58.200 -0.110 0.000 1.172 283 S CB -1.078 62.041 63.200 -0.135 0.000 1.427 283 S HN 0.893 nan 8.310 nan 0.000 0.418 284 G N 1.573 110.318 108.800 -0.091 0.000 2.858 284 G HA2 -0.029 3.932 3.960 0.002 0.000 0.266 284 G HA3 -0.029 3.932 3.960 0.002 0.000 0.266 284 G C 0.219 175.071 174.900 -0.079 0.000 1.023 284 G CA 0.209 45.265 45.100 -0.073 0.000 1.172 284 G HN 0.725 nan 8.290 nan 0.000 0.523 285 E N -1.046 119.112 120.200 -0.071 0.000 5.003 285 E HA -0.294 4.057 4.350 0.002 0.000 0.166 285 E C 1.116 177.633 176.600 -0.138 0.000 1.244 285 E CA 1.853 58.211 56.400 -0.071 0.000 2.281 285 E CB -1.036 28.637 29.700 -0.045 0.000 1.825 285 E HN 0.659 nan 8.360 nan 0.000 0.420 286 N N 0.488 119.093 118.700 -0.159 0.000 2.347 286 N HA 0.332 5.073 4.740 0.002 0.000 0.253 286 N C -0.627 174.658 175.510 -0.375 0.000 1.274 286 N CA 0.289 53.193 53.050 -0.243 0.000 0.941 286 N CB 1.206 39.582 38.487 -0.185 0.000 1.200 286 N HN -0.032 nan 8.380 nan 0.000 0.514 287 V N 1.018 120.590 119.914 -0.570 0.000 2.462 287 V HA 0.238 4.359 4.120 0.002 0.000 0.288 287 V C -0.381 175.268 176.094 -0.743 0.000 1.020 287 V CA -0.668 61.194 62.300 -0.731 0.000 0.857 287 V CB 1.383 32.549 31.823 -1.095 0.000 1.013 287 V HN 0.509 nan 8.190 nan 0.000 0.431 288 E N 3.107 122.878 120.200 -0.714 0.000 2.197 288 E HA 0.568 4.919 4.350 0.002 0.000 0.281 288 E C -1.117 175.208 176.600 -0.458 0.000 0.995 288 E CA -0.396 55.660 56.400 -0.574 0.000 0.808 288 E CB 1.716 31.013 29.700 -0.671 0.000 1.093 288 E HN 0.691 nan 8.360 nan 0.000 0.394 289 c N 3.113 121.691 118.600 -0.036 0.000 2.431 289 c HA 0.424 4.996 4.570 0.002 0.000 0.321 289 c C -0.196 174.067 174.090 0.289 0.000 1.202 289 c CA -0.893 55.510 56.329 0.123 0.000 1.398 289 c CB 0.694 43.264 42.510 0.101 0.000 2.047 289 c HN 0.452 nan 8.230 nan 0.000 0.465 290 V N 2.785 122.883 119.914 0.307 0.000 2.398 290 V HA 0.576 4.697 4.120 0.002 0.000 0.286 290 V C 0.296 176.519 176.094 0.214 0.000 1.026 290 V CA -0.068 62.424 62.300 0.320 0.000 0.868 290 V CB 0.898 32.884 31.823 0.272 0.000 0.982 290 V HN 1.158 nan 8.190 nan 0.000 0.443 291 c N 3.653 122.379 118.600 0.211 0.000 3.959 291 c HA 0.848 5.419 4.570 0.002 0.000 0.311 291 c C 0.083 174.219 174.090 0.077 0.000 3.901 291 c CA -0.948 55.471 56.329 0.151 0.000 1.701 291 c CB 1.513 44.151 42.510 0.213 0.000 4.451 291 c HN 0.983 nan 8.230 nan 0.000 0.532 292 R N 0.796 121.321 120.500 0.042 0.000 2.673 292 R HA 0.572 4.913 4.340 0.002 0.000 0.281 292 R C -2.120 174.151 176.300 -0.048 0.000 0.991 292 R CA -0.106 55.980 56.100 -0.024 0.000 0.896 292 R CB 1.424 31.692 30.300 -0.053 0.000 1.201 292 R HN 0.684 nan 8.270 nan 0.000 0.457 293 D N 2.207 122.595 120.400 -0.020 0.000 2.373 293 D HA 0.087 4.729 4.640 0.002 0.000 0.227 293 D C -0.745 175.678 176.300 0.204 0.000 1.091 293 D CA -0.256 53.797 54.000 0.088 0.000 0.840 293 D CB 1.044 41.894 40.800 0.083 0.000 1.060 293 D HN 0.815 nan 8.370 nan 0.000 0.502 294 N N 3.465 122.419 118.700 0.423 0.000 2.279 294 N HA 0.032 4.773 4.740 0.002 0.000 0.226 294 N C 0.333 176.251 175.510 0.680 0.000 1.126 294 N CA -0.438 52.907 53.050 0.491 0.000 0.846 294 N CB 0.385 39.082 38.487 0.349 0.000 1.050 294 N HN 0.463 nan 8.380 nan 0.000 0.502 295 W N 1.490 122.977 121.300 0.312 0.000 3.227 295 W HA 0.260 4.921 4.660 0.002 0.000 0.246 295 W C 0.774 177.262 176.519 -0.051 0.000 1.007 295 W CA 0.741 58.024 57.345 -0.104 0.000 1.925 295 W CB 0.223 29.403 29.460 -0.467 0.000 1.062 295 W HN -0.018 nan 8.180 nan 0.000 0.649 296 R N 0.653 121.049 120.500 -0.173 0.000 2.490 296 R HA 0.294 4.635 4.340 0.002 0.000 0.410 296 R C -0.510 175.609 176.300 -0.300 0.000 0.876 296 R CA 0.362 56.239 56.100 -0.371 0.000 1.061 296 R CB -0.611 29.219 30.300 -0.783 0.000 1.553 296 R HN 0.148 nan 8.270 nan 0.000 0.593 297 G N -0.136 108.575 108.800 -0.148 0.000 2.470 297 G HA2 0.453 4.414 3.960 0.002 0.000 0.320 297 G HA3 0.453 4.414 3.960 0.002 0.000 0.320 297 G C -0.334 174.483 174.900 -0.138 0.000 1.245 297 G CA -0.423 44.585 45.100 -0.154 0.000 0.935 297 G HN 0.066 nan 8.290 nan 0.000 0.476 298 S N 1.011 116.558 115.700 -0.255 0.000 2.540 298 S HA 0.119 4.590 4.470 0.002 0.000 0.218 298 S C 0.889 175.301 174.600 -0.312 0.000 0.977 298 S CA -0.511 57.530 58.200 -0.265 0.000 0.918 298 S CB -0.139 62.854 63.200 -0.345 0.000 0.806 298 S HN 0.827 nan 8.310 nan 0.000 0.496 299 N N 0.974 119.513 118.700 -0.268 0.000 2.653 299 N HA 0.387 5.128 4.740 0.002 0.000 0.294 299 N C -0.919 174.608 175.510 0.028 0.000 1.305 299 N CA -0.839 52.129 53.050 -0.137 0.000 0.827 299 N CB 0.935 39.309 38.487 -0.188 0.000 1.415 299 N HN -0.063 nan 8.380 nan 0.000 0.546 300 R N -0.125 120.418 120.500 0.072 0.000 2.460 300 R HA 0.498 4.839 4.340 0.002 0.000 0.303 300 R C -2.265 174.000 176.300 -0.058 0.000 0.968 300 R CA -1.557 54.562 56.100 0.032 0.000 0.889 300 R CB 1.774 32.107 30.300 0.055 0.000 1.123 300 R HN 0.495 nan 8.270 nan 0.000 0.455 301 P HA 0.184 nan 4.420 nan 0.000 0.286 301 P C -0.906 176.522 177.300 0.213 0.000 1.261 301 P CA -0.350 62.286 63.100 -0.774 0.000 0.821 301 P CB 0.921 31.785 31.700 -1.393 0.000 1.013 302 W N 3.672 125.122 121.300 0.249 0.000 2.967 302 W HA 0.817 5.478 4.660 0.002 0.000 0.342 302 W C -1.893 174.835 176.519 0.347 0.000 1.162 302 W CA -1.396 56.151 57.345 0.337 0.000 1.085 302 W CB 1.095 30.763 29.460 0.347 0.000 1.460 302 W HN 0.282 nan 8.180 nan 0.000 0.584 303 I N 1.932 122.789 120.570 0.478 0.000 2.731 303 I HA 0.336 4.507 4.170 0.002 0.000 0.286 303 I C -1.517 174.809 176.117 0.348 0.000 1.421 303 I CA -0.569 60.866 61.300 0.225 0.000 1.071 303 I CB 1.838 39.764 38.000 -0.124 0.000 1.375 303 I HN 0.663 nan 8.210 nan 0.000 0.425 304 R N 7.589 128.334 120.500 0.409 0.000 2.437 304 R HA 0.682 5.024 4.340 0.002 0.000 0.310 304 R C -1.946 174.463 176.300 0.182 0.000 0.955 304 R CA -0.359 55.842 56.100 0.168 0.000 0.851 304 R CB 1.325 31.800 30.300 0.293 0.000 1.161 304 R HN 0.544 nan 8.270 nan 0.000 0.446 305 F N 0.818 120.792 119.950 0.040 0.000 2.640 305 F HA 0.559 5.088 4.527 0.002 0.000 0.324 305 F C -0.385 175.381 175.800 -0.057 0.000 1.077 305 F CA -1.394 56.625 58.000 0.032 0.000 0.965 305 F CB 0.669 39.709 39.000 0.065 0.000 1.351 305 F HN 0.257 nan 8.300 nan 0.000 0.487 309 D N 0.872 121.314 120.400 0.070 0.000 2.417 309 D HA 0.355 4.996 4.640 0.002 0.000 0.207 309 D C 0.148 176.491 176.300 0.071 0.000 1.075 309 D CA 0.443 54.465 54.000 0.037 0.000 0.851 309 D CB 0.982 41.786 40.800 0.008 0.000 0.976 309 D HN 0.376 nan 8.370 nan 0.000 0.505 310 L N 0.993 122.301 121.223 0.141 0.000 4.456 310 L HA -0.149 4.192 4.340 0.002 0.000 0.394 310 L C -0.747 176.219 176.870 0.161 0.000 1.078 310 L CA 0.237 55.169 54.840 0.154 0.000 1.085 310 L CB -1.515 40.575 42.059 0.052 0.000 2.131 310 L HN -0.042 nan 8.230 nan 0.000 0.635 311 D N 0.857 121.320 120.400 0.105 0.000 2.338 311 D HA 0.347 4.989 4.640 0.002 0.000 0.255 311 D C 0.519 176.866 176.300 0.078 0.000 1.237 311 D CA 0.065 54.065 54.000 0.001 0.000 0.883 311 D CB 0.318 41.098 40.800 -0.033 0.000 1.087 311 D HN 0.413 nan 8.370 nan 0.000 0.485 312 Y N 0.447 120.796 120.300 0.083 0.000 2.436 312 Y HA 0.557 5.108 4.550 0.002 0.000 0.336 312 Y C -0.066 175.887 175.900 0.088 0.000 1.318 312 Y CA -0.927 57.244 58.100 0.117 0.000 1.493 312 Y CB 0.794 39.298 38.460 0.074 0.000 1.547 312 Y HN 0.152 nan 8.280 nan 0.000 0.549 313 Q N 1.505 121.527 119.800 0.371 0.000 2.364 313 Q HA 0.517 4.859 4.340 0.002 0.000 0.251 313 Q C -1.236 174.751 176.000 -0.022 0.000 0.927 313 Q CA -0.543 55.395 55.803 0.225 0.000 0.924 313 Q CB 2.624 31.552 28.738 0.316 0.000 1.419 313 Q HN 0.830 nan 8.270 nan 0.000 0.427 314 I N -1.940 118.463 120.570 -0.278 0.000 3.516 314 I HA 1.016 5.187 4.170 0.002 0.000 0.297 314 I C 0.181 175.734 176.117 -0.940 0.000 1.139 314 I CA -0.901 59.917 61.300 -0.805 0.000 1.020 314 I CB 2.170 39.950 38.000 -0.367 0.000 1.341 314 I HN 0.698 nan 8.210 nan 0.000 0.490 315 G N -0.064 108.328 108.800 -0.680 0.000 2.340 315 G HA2 0.230 4.191 3.960 0.002 0.000 0.282 315 G HA3 0.230 4.191 3.960 0.002 0.000 0.282 315 G C -2.168 172.683 174.900 -0.082 0.000 1.312 315 G CA -0.767 44.351 45.100 0.029 0.000 0.942 315 G HN 0.702 nan 8.290 nan 0.000 0.495 316 Y N -1.385 119.005 120.300 0.150 0.000 2.675 316 Y HA 0.658 5.209 4.550 0.002 0.000 0.328 316 Y C 0.784 176.826 175.900 0.236 0.000 1.092 316 Y CA -1.138 57.089 58.100 0.213 0.000 1.190 316 Y CB 1.469 39.869 38.460 -0.101 0.000 1.350 316 Y HN 0.392 nan 8.280 nan 0.000 0.525 317 V N 1.555 121.577 119.914 0.179 0.000 2.415 317 V HA -0.049 4.072 4.120 0.002 0.000 0.267 317 V C 0.927 176.948 176.094 -0.123 0.000 1.042 317 V CA -0.238 61.933 62.300 -0.215 0.000 1.000 317 V CB 0.017 31.782 31.823 -0.098 0.000 1.015 317 V HN 1.048 nan 8.190 nan 0.000 0.478 318 c N 3.309 121.763 118.600 -0.245 0.000 2.363 318 c HA -0.166 4.405 4.570 0.002 0.000 0.274 318 c C 2.248 176.314 174.090 -0.039 0.000 1.183 318 c CA 1.678 57.933 56.329 -0.122 0.000 1.771 318 c CB -0.500 41.915 42.510 -0.159 0.000 2.059 318 c HN 0.976 nan 8.230 nan 0.000 0.455 319 S N -0.189 115.489 115.700 -0.035 0.000 2.553 319 S HA 0.180 4.651 4.470 0.002 0.000 0.293 319 S C 1.170 175.811 174.600 0.068 0.000 1.296 319 S CA 0.550 58.750 58.200 -0.001 0.000 1.046 319 S CB 0.747 63.948 63.200 0.000 0.000 0.810 319 S HN 0.634 nan 8.310 nan 0.000 0.505 320 G N 2.150 110.935 108.800 -0.025 0.000 2.939 320 G HA2 0.155 4.116 3.960 0.002 0.000 0.210 320 G HA3 0.155 4.116 3.960 0.002 0.000 0.210 320 G C 0.156 174.783 174.900 -0.454 0.000 1.160 320 G CA -0.008 44.994 45.100 -0.163 0.000 0.770 320 G HN 0.681 nan 8.290 nan 0.000 0.543 321 V N 2.898 122.698 119.914 -0.191 0.000 2.149 321 V HA 0.221 4.342 4.120 0.002 0.000 0.245 321 V C 0.126 176.222 176.094 0.002 0.000 1.349 321 V CA -0.824 61.369 62.300 -0.177 0.000 1.289 321 V CB -1.462 30.293 31.823 -0.115 0.000 1.401 321 V HN 0.239 nan 8.190 nan 0.000 0.501 322 F N 2.010 121.920 119.950 -0.067 0.000 2.580 322 F HA 0.046 4.574 4.527 0.002 0.000 0.398 322 F C 1.686 177.443 175.800 -0.072 0.000 1.023 322 F CA 0.072 58.035 58.000 -0.062 0.000 1.188 322 F CB 0.534 39.500 39.000 -0.056 0.000 1.005 322 F HN 0.507 nan 8.300 nan 0.000 0.546 323 G N 2.124 110.994 108.800 0.118 0.000 2.545 323 G HA2 -0.125 3.837 3.960 0.002 0.000 0.212 323 G HA3 -0.125 3.837 3.960 0.002 0.000 0.212 323 G C 0.512 175.407 174.900 -0.009 0.000 1.144 323 G CA -0.003 45.099 45.100 0.004 0.000 0.813 323 G HN 0.556 nan 8.290 nan 0.000 0.531 324 D N 0.389 120.783 120.400 -0.010 0.000 2.232 324 D HA 0.091 4.732 4.640 0.002 0.000 0.242 324 D C -0.050 176.232 176.300 -0.030 0.000 1.330 324 D CA 0.214 54.190 54.000 -0.041 0.000 0.954 324 D CB 0.327 41.091 40.800 -0.060 0.000 1.202 324 D HN 0.172 nan 8.370 nan 0.000 0.530 325 N N -0.364 118.297 118.700 -0.065 0.000 3.270 325 N HA 0.108 4.849 4.740 0.002 0.000 0.227 325 N C -3.148 172.285 175.510 -0.129 0.000 1.071 325 N CA -0.948 52.072 53.050 -0.051 0.000 1.073 325 N CB 1.910 40.381 38.487 -0.026 0.000 1.633 325 N HN 0.072 nan 8.380 nan 0.000 0.664 326 P HA 0.263 nan 4.420 nan 0.000 0.272 326 P C -0.844 176.467 177.300 0.019 0.000 1.240 326 P CA 0.061 63.175 63.100 0.024 0.000 0.791 326 P CB 1.047 32.792 31.700 0.075 0.000 0.978 327 R N 0.312 120.839 120.500 0.044 0.000 2.739 327 R HA 0.687 5.028 4.340 0.002 0.000 0.271 327 R C -2.965 173.398 176.300 0.106 0.000 1.010 327 R CA -2.041 54.099 56.100 0.067 0.000 0.897 327 R CB 1.176 31.547 30.300 0.119 0.000 1.236 327 R HN 0.198 nan 8.270 nan 0.000 0.466 328 P HA 0.188 nan 4.420 nan 0.000 0.284 328 P C -0.333 177.062 177.300 0.159 0.000 1.292 328 P CA -0.875 62.311 63.100 0.144 0.000 0.800 328 P CB 0.722 32.508 31.700 0.144 0.000 1.188 329 M N -0.848 118.793 119.600 0.069 0.000 2.252 329 M HA 0.155 4.636 4.480 0.002 0.000 0.333 329 M C -0.075 176.161 176.300 -0.107 0.000 1.111 329 M CA 0.396 55.688 55.300 -0.013 0.000 1.140 329 M CB -0.295 32.289 32.600 -0.027 0.000 1.538 329 M HN 0.145 nan 8.290 nan 0.000 0.448 336 S N -2.039 113.638 115.700 -0.037 0.000 2.664 336 S HA 0.618 5.089 4.470 0.002 0.000 0.304 336 S C 0.136 174.691 174.600 -0.076 0.000 1.099 336 S CA -0.349 57.794 58.200 -0.095 0.000 1.003 336 S CB 1.251 64.333 63.200 -0.197 0.000 1.092 336 S HN 1.198 nan 8.310 nan 0.000 0.525 337 c N 2.883 121.456 118.600 -0.045 0.000 2.778 337 c HA 0.515 5.086 4.570 0.002 0.000 0.252 337 c C 0.791 174.954 174.090 0.120 0.000 1.693 337 c CA -0.455 55.898 56.329 0.040 0.000 1.724 337 c CB -2.375 40.151 42.510 0.028 0.000 3.153 337 c HN 0.971 nan 8.230 nan 0.000 0.493 338 N N -1.233 117.463 118.700 -0.006 0.000 1.874 338 N HA -0.042 4.699 4.740 0.002 0.000 0.244 338 N C -0.215 175.111 175.510 -0.307 0.000 1.422 338 N CA 0.483 53.567 53.050 0.058 0.000 0.727 338 N CB -0.016 38.534 38.487 0.105 0.000 1.128 338 N HN 0.310 nan 8.380 nan 0.000 0.566 339 S N -0.394 114.913 115.700 -0.655 0.000 2.634 339 S HA 0.733 5.204 4.470 0.002 0.000 0.296 339 S C -3.183 170.577 174.600 -1.400 0.000 1.104 339 S CA -1.397 56.258 58.200 -0.909 0.000 0.920 339 S CB 2.505 65.420 63.200 -0.476 0.000 1.111 339 S HN 0.074 nan 8.310 nan 0.000 0.493 340 P HA 0.429 nan 4.420 nan 0.000 0.293 340 P C -0.741 176.203 177.300 -0.593 0.000 1.313 340 P CA -0.374 62.172 63.100 -0.922 0.000 0.787 340 P CB 0.497 31.820 31.700 -0.629 0.000 0.910 341 I N 3.667 123.918 120.570 -0.532 0.000 2.764 341 I HA 0.119 4.291 4.170 0.002 0.000 0.294 341 I C 0.498 176.385 176.117 -0.383 0.000 1.045 341 I CA 0.122 61.153 61.300 -0.447 0.000 1.340 341 I CB 0.032 37.693 38.000 -0.565 0.000 1.436 341 I HN 0.412 nan 8.210 nan 0.000 0.567 342 N N 2.931 121.551 118.700 -0.133 0.000 3.825 342 N HA -0.071 4.670 4.740 0.002 0.000 0.251 342 N C 0.267 175.747 175.510 -0.050 0.000 1.135 342 N CA 0.795 53.801 53.050 -0.074 0.000 0.807 342 N CB -1.125 37.335 38.487 -0.045 0.000 1.264 342 N HN 1.034 nan 8.380 nan 0.000 0.574 343 G N -0.030 108.735 108.800 -0.059 0.000 2.562 343 G HA2 -0.477 3.484 3.960 0.002 0.000 0.241 343 G HA3 -0.477 3.484 3.960 0.002 0.000 0.241 343 G C 1.062 175.951 174.900 -0.018 0.000 1.120 343 G CA 1.112 46.191 45.100 -0.034 0.000 0.673 343 G HN 0.472 nan 8.290 nan 0.000 0.519 344 K N 0.725 121.116 120.400 -0.015 0.000 2.186 344 K HA 0.203 4.524 4.320 0.002 0.000 0.202 344 K C 2.771 179.373 176.600 0.004 0.000 1.052 344 K CA 0.761 57.054 56.287 0.010 0.000 0.965 344 K CB -0.434 32.078 32.500 0.020 0.000 0.746 344 K HN 0.409 nan 8.250 nan 0.000 0.457 345 G N 2.515 111.281 108.800 -0.056 0.000 2.597 345 G HA2 -0.391 3.570 3.960 0.002 0.000 0.222 345 G HA3 -0.391 3.570 3.960 0.002 0.000 0.222 345 G C 1.463 176.365 174.900 0.003 0.000 1.135 345 G CA 1.546 46.600 45.100 -0.076 0.000 0.759 345 G HN 0.199 nan 8.290 nan 0.000 0.595 346 R N -0.484 120.023 120.500 0.012 0.000 2.265 346 R HA -0.197 4.144 4.340 0.002 0.000 0.268 346 R C 1.092 177.516 176.300 0.207 0.000 1.178 346 R CA 1.619 57.766 56.100 0.077 0.000 1.005 346 R CB -0.729 29.602 30.300 0.052 0.000 0.891 346 R HN 0.610 nan 8.270 nan 0.000 0.472 347 Y N -2.499 117.825 120.300 0.040 0.000 3.012 347 Y HA 0.548 5.099 4.550 0.002 0.000 0.324 347 Y C 0.195 176.127 175.900 0.053 0.000 1.342 347 Y CA -0.650 57.488 58.100 0.062 0.000 1.076 347 Y CB 1.493 39.980 38.460 0.045 0.000 1.372 347 Y HN 0.157 nan 8.280 nan 0.000 0.688 348 G N 0.427 109.007 108.800 -0.366 0.000 2.321 348 G HA2 0.384 4.345 3.960 0.002 0.000 0.298 348 G HA3 0.384 4.345 3.960 0.002 0.000 0.298 348 G C -2.622 171.909 174.900 -0.615 0.000 1.385 348 G CA -0.210 44.660 45.100 -0.384 0.000 0.856 348 G HN 0.813 nan 8.290 nan 0.000 0.584 349 V N -0.177 119.512 119.914 -0.374 0.000 3.012 349 V HA 0.744 4.865 4.120 0.002 0.000 0.307 349 V C 0.055 175.925 176.094 -0.374 0.000 1.166 349 V CA -0.880 61.173 62.300 -0.412 0.000 0.974 349 V CB 1.824 33.446 31.823 -0.336 0.000 1.040 349 V HN 1.115 nan 8.190 nan 0.000 0.428 350 K N 3.326 123.355 120.400 -0.617 0.000 2.524 350 K HA 0.466 4.788 4.320 0.002 0.000 0.279 350 K C 0.033 176.516 176.600 -0.196 0.000 0.993 350 K CA 1.110 57.165 56.287 -0.387 0.000 1.030 350 K CB 0.402 32.637 32.500 -0.442 0.000 0.891 350 K HN 1.076 nan 8.250 nan 0.000 0.488 351 G N 2.389 111.157 108.800 -0.053 0.000 2.687 351 G HA2 0.633 4.595 3.960 0.002 0.000 0.291 351 G HA3 0.633 4.595 3.960 0.002 0.000 0.291 351 G C -1.588 173.374 174.900 0.102 0.000 1.420 351 G CA -0.901 44.221 45.100 0.036 0.000 0.796 351 G HN 0.614 nan 8.290 nan 0.000 0.485 352 F N -1.749 118.116 119.950 -0.142 0.000 2.790 352 F HA 0.925 5.453 4.527 0.002 0.000 0.337 352 F C -0.356 175.291 175.800 -0.254 0.000 1.163 352 F CA -1.859 56.004 58.000 -0.229 0.000 0.997 352 F CB 1.682 40.443 39.000 -0.399 0.000 1.437 352 F HN 0.640 nan 8.300 nan 0.000 0.512 353 S N -0.344 115.046 115.700 -0.517 0.000 2.675 353 S HA 0.523 4.994 4.470 0.002 0.000 0.297 353 S C -2.001 172.330 174.600 -0.449 0.000 1.035 353 S CA -0.726 57.192 58.200 -0.469 0.000 0.852 353 S CB 0.675 63.825 63.200 -0.083 0.000 1.051 353 S HN 0.580 nan 8.310 nan 0.000 0.451 354 F N 2.015 122.031 119.950 0.109 0.000 2.449 354 F HA 0.533 5.061 4.527 0.002 0.000 0.342 354 F C 0.583 176.502 175.800 0.199 0.000 1.127 354 F CA -0.724 57.276 58.000 -0.000 0.000 0.975 354 F CB 1.187 40.274 39.000 0.145 0.000 1.146 354 F HN 0.348 nan 8.300 nan 0.000 0.444 355 R N 3.237 123.786 120.500 0.082 0.000 2.248 355 R HA 0.222 4.563 4.340 0.002 0.000 0.328 355 R C -1.622 174.655 176.300 -0.038 0.000 1.067 355 R CA -0.246 55.703 56.100 -0.252 0.000 0.924 355 R CB 0.269 29.813 30.300 -1.261 0.000 1.013 355 R HN 0.647 nan 8.270 nan 0.000 0.454 356 Y N 4.867 125.189 120.300 0.038 0.000 2.915 356 Y HA 0.252 4.803 4.550 0.002 0.000 0.350 356 Y C 1.102 177.036 175.900 0.057 0.000 1.061 356 Y CA 0.610 58.775 58.100 0.109 0.000 1.179 356 Y CB 1.233 39.865 38.460 0.287 0.000 1.180 356 Y HN 1.092 nan 8.280 nan 0.000 0.605 357 G N 1.280 110.085 108.800 0.008 0.000 2.557 357 G HA2 -0.357 3.605 3.960 0.002 0.000 0.292 357 G HA3 -0.357 3.605 3.960 0.002 0.000 0.292 357 G C 0.945 175.866 174.900 0.035 0.000 1.162 357 G CA 0.598 45.706 45.100 0.013 0.000 0.964 357 G HN 0.413 nan 8.290 nan 0.000 0.541 358 D N 2.148 122.595 120.400 0.078 0.000 2.333 358 D HA 0.237 4.878 4.640 0.002 0.000 0.208 358 D C 1.504 177.863 176.300 0.098 0.000 0.984 358 D CA 1.173 55.231 54.000 0.097 0.000 0.873 358 D CB -0.004 40.821 40.800 0.042 0.000 0.935 358 D HN 0.631 nan 8.370 nan 0.000 0.521 359 G N 0.160 109.008 108.800 0.080 0.000 2.511 359 G HA2 0.502 4.463 3.960 0.002 0.000 0.316 359 G HA3 0.502 4.463 3.960 0.002 0.000 0.316 359 G C -0.951 174.102 174.900 0.255 0.000 1.210 359 G CA -0.316 44.790 45.100 0.009 0.000 0.969 359 G HN 0.036 nan 8.290 nan 0.000 0.492 360 V N -0.607 119.491 119.914 0.307 0.000 2.950 360 V HA 0.439 4.561 4.120 0.002 0.000 0.295 360 V C -1.868 174.505 176.094 0.464 0.000 1.297 360 V CA -0.980 61.591 62.300 0.452 0.000 0.962 360 V CB 1.839 33.927 31.823 0.442 0.000 1.081 360 V HN 0.786 nan 8.190 nan 0.000 0.432 361 W N 6.222 127.778 121.300 0.426 0.000 2.322 361 W HA 0.699 5.360 4.660 0.002 0.000 0.307 361 W C 0.004 176.567 176.519 0.073 0.000 1.220 361 W CA -0.214 57.316 57.345 0.308 0.000 1.210 361 W CB 1.230 30.902 29.460 0.353 0.000 1.223 361 W HN 0.370 nan 8.180 nan 0.000 0.511 362 I N 4.193 124.859 120.570 0.160 0.000 2.389 362 I HA 0.408 4.579 4.170 0.002 0.000 0.288 362 I C 0.713 176.600 176.117 -0.384 0.000 0.999 362 I CA -0.857 60.347 61.300 -0.160 0.000 1.129 362 I CB 1.156 39.100 38.000 -0.093 0.000 1.288 362 I HN 0.482 nan 8.210 nan 0.000 0.444 363 G N 6.396 114.684 108.800 -0.853 0.000 2.319 363 G HA2 0.700 4.661 3.960 0.002 0.000 0.308 363 G HA3 0.700 4.661 3.960 0.002 0.000 0.308 363 G C -0.506 173.997 174.900 -0.663 0.000 1.117 363 G CA -0.493 44.087 45.100 -0.866 0.000 0.903 363 G HN 0.794 nan 8.290 nan 0.000 0.436 364 R N 0.440 120.393 120.500 -0.912 0.000 2.680 364 R HA 0.631 4.972 4.340 0.002 0.000 0.269 364 R C -0.288 175.714 176.300 -0.498 0.000 1.026 364 R CA -0.842 54.957 56.100 -0.502 0.000 0.889 364 R CB 0.607 30.756 30.300 -0.252 0.000 1.241 364 R HN 0.459 nan 8.270 nan 0.000 0.463 365 T N -0.280 114.248 114.554 -0.044 0.000 2.900 365 T HA 0.179 4.530 4.350 0.002 0.000 0.307 365 T C 0.717 175.429 174.700 0.021 0.000 1.065 365 T CA -0.651 61.515 62.100 0.111 0.000 1.105 365 T CB 1.315 70.297 68.868 0.190 0.000 0.979 365 T HN 0.684 nan 8.240 nan 0.000 0.544 366 K N 0.331 120.767 120.400 0.061 0.000 2.137 366 K HA 0.109 4.430 4.320 0.002 0.000 0.202 366 K C 1.456 178.084 176.600 0.046 0.000 1.052 366 K CA 0.179 56.486 56.287 0.033 0.000 0.961 366 K CB 0.105 32.630 32.500 0.042 0.000 0.741 366 K HN 0.529 nan 8.250 nan 0.000 0.452 367 S N 0.031 115.779 115.700 0.080 0.000 2.614 367 S HA 0.238 4.709 4.470 0.002 0.000 0.265 367 S C 0.859 175.503 174.600 0.073 0.000 1.303 367 S CA -0.404 57.844 58.200 0.082 0.000 1.000 367 S CB 0.587 63.860 63.200 0.122 0.000 0.935 367 S HN 0.142 nan 8.310 nan 0.000 0.551 368 L N 1.527 122.790 121.223 0.067 0.000 2.701 368 L HA 0.337 4.678 4.340 0.002 0.000 0.238 368 L C 1.547 178.458 176.870 0.069 0.000 1.106 368 L CA 0.035 54.912 54.840 0.062 0.000 0.898 368 L CB 0.011 42.102 42.059 0.053 0.000 1.188 368 L HN 0.523 nan 8.230 nan 0.000 0.508 369 E N -0.387 119.862 120.200 0.082 0.000 2.290 369 E HA 0.224 4.575 4.350 0.002 0.000 0.199 369 E C 0.471 177.135 176.600 0.108 0.000 0.912 369 E CA 0.273 56.726 56.400 0.089 0.000 0.924 369 E CB 0.831 30.581 29.700 0.084 0.000 0.901 369 E HN 0.157 nan 8.360 nan 0.000 0.487 370 S N 0.370 116.149 115.700 0.131 0.000 2.766 370 S HA 0.487 4.958 4.470 0.002 0.000 0.307 370 S C 0.135 174.837 174.600 0.170 0.000 1.121 370 S CA -0.697 57.600 58.200 0.162 0.000 0.980 370 S CB 1.558 64.915 63.200 0.262 0.000 1.159 370 S HN -0.017 nan 8.310 nan 0.000 0.546 371 R N 1.850 122.462 120.500 0.185 0.000 3.436 371 R HA 0.340 4.682 4.340 0.002 0.000 0.247 371 R C -0.664 175.846 176.300 0.351 0.000 1.434 371 R CA -0.200 56.021 56.100 0.202 0.000 1.543 371 R CB 0.152 30.532 30.300 0.133 0.000 1.289 371 R HN 0.612 nan 8.270 nan 0.000 0.664 372 S N -0.449 115.457 115.700 0.343 0.000 2.548 372 S HA 0.834 5.306 4.470 0.002 0.000 0.286 372 S C 0.253 174.996 174.600 0.238 0.000 1.098 372 S CA -0.441 57.968 58.200 0.349 0.000 0.930 372 S CB 2.339 65.709 63.200 0.283 0.000 1.070 372 S HN 0.647 nan 8.310 nan 0.000 0.480 373 G N 0.556 109.491 108.800 0.225 0.000 2.846 373 G HA2 0.160 4.121 3.960 0.002 0.000 0.660 373 G HA3 0.160 4.121 3.960 0.002 0.000 0.660 373 G C -1.057 174.056 174.900 0.355 0.000 1.464 373 G CA -0.227 45.004 45.100 0.219 0.000 0.891 373 G HN 1.685 nan 8.290 nan 0.000 0.552 374 F N 0.711 120.734 119.950 0.121 0.000 2.652 374 F HA 0.554 5.082 4.527 0.002 0.000 0.320 374 F C -0.404 175.459 175.800 0.106 0.000 1.115 374 F CA -0.043 58.028 58.000 0.118 0.000 1.053 374 F CB 1.438 40.538 39.000 0.166 0.000 1.297 374 F HN 1.026 nan 8.300 nan 0.000 0.471 375 E N 5.225 125.097 120.200 -0.545 0.000 2.416 375 E HA 0.587 4.938 4.350 0.002 0.000 0.273 375 E C -1.699 174.623 176.600 -0.462 0.000 0.935 375 E CA -1.232 54.990 56.400 -0.296 0.000 0.784 375 E CB 2.594 32.213 29.700 -0.135 0.000 1.301 375 E HN 0.407 nan 8.360 nan 0.000 0.454 376 M N 2.647 122.166 119.600 -0.135 0.000 2.027 376 M HA 0.250 4.731 4.480 0.002 0.000 0.329 376 M C -0.284 176.143 176.300 0.213 0.000 0.971 376 M CA -0.731 54.556 55.300 -0.022 0.000 0.933 376 M CB 0.851 33.507 32.600 0.094 0.000 1.392 376 M HN 0.488 nan 8.290 nan 0.000 0.394 377 V N 1.979 121.930 119.914 0.061 0.000 3.857 377 V HA 0.157 4.278 4.120 0.002 0.000 0.275 377 V C 0.569 176.689 176.094 0.043 0.000 0.992 377 V CA 0.261 62.589 62.300 0.048 0.000 0.998 377 V CB 0.634 32.435 31.823 -0.037 0.000 1.234 377 V HN 0.988 nan 8.190 nan 0.000 0.438 378 W N 0.169 121.259 121.300 -0.349 0.000 0.456 378 W HA 0.179 4.841 4.660 0.002 0.000 0.293 378 W C -0.508 175.781 176.519 -0.383 0.000 0.745 378 W CA -0.646 56.336 57.345 -0.605 0.000 1.107 378 W CB 0.265 29.188 29.460 -0.896 0.000 0.973 378 W HN 0.686 nan 8.180 nan 0.000 0.487 379 D N 2.255 122.466 120.400 -0.314 0.000 2.412 379 D HA 0.234 4.875 4.640 0.002 0.000 0.257 379 D C 1.236 177.145 176.300 -0.652 0.000 1.217 379 D CA 1.106 54.854 54.000 -0.420 0.000 0.897 379 D CB 1.731 42.398 40.800 -0.223 0.000 1.132 379 D HN 0.212 nan 8.370 nan 0.000 0.493 380 A N 4.618 126.885 122.820 -0.922 0.000 2.167 380 A HA -0.122 4.199 4.320 0.002 0.000 0.214 380 A C 1.592 178.927 177.584 -0.415 0.000 1.151 380 A CA 0.644 52.109 52.037 -0.954 0.000 0.735 380 A CB -0.304 18.131 19.000 -0.941 0.000 0.802 380 A HN 0.774 nan 8.150 nan 0.000 0.467 381 N N -0.696 117.826 118.700 -0.297 0.000 2.254 381 N HA 0.026 4.767 4.740 0.002 0.000 0.190 381 N C 1.603 177.060 175.510 -0.088 0.000 1.107 381 N CA 0.834 53.794 53.050 -0.151 0.000 0.869 381 N CB -0.313 38.090 38.487 -0.139 0.000 0.983 381 N HN 0.222 nan 8.380 nan 0.000 0.487 382 G N 1.278 110.010 108.800 -0.113 0.000 2.556 382 G HA2 -0.300 3.662 3.960 0.002 0.000 0.220 382 G HA3 -0.300 3.662 3.960 0.002 0.000 0.220 382 G C 0.975 175.923 174.900 0.080 0.000 1.156 382 G CA 0.468 45.553 45.100 -0.025 0.000 0.766 382 G HN 0.523 nan 8.290 nan 0.000 0.583 383 W N 0.550 121.812 121.300 -0.064 0.000 2.519 383 W HA 0.060 4.721 4.660 0.002 0.000 0.266 383 W C 1.578 178.062 176.519 -0.058 0.000 1.253 383 W CA 1.357 58.664 57.345 -0.065 0.000 1.274 383 W CB 0.393 29.812 29.460 -0.068 0.000 1.114 383 W HN 0.158 nan 8.180 nan 0.000 0.596 384 V N -1.039 118.912 119.914 0.063 0.000 3.455 384 V HA 0.066 4.188 4.120 0.002 0.000 0.250 384 V C 0.853 176.934 176.094 -0.022 0.000 1.230 384 V CA 0.294 62.597 62.300 0.006 0.000 1.105 384 V CB 0.104 31.962 31.823 0.058 0.000 0.850 384 V HN -0.076 nan 8.190 nan 0.000 0.461 385 S N 1.146 116.830 115.700 -0.027 0.000 2.578 385 S HA 0.320 4.791 4.470 0.002 0.000 0.283 385 S C 1.195 175.768 174.600 -0.045 0.000 1.195 385 S CA 0.320 58.496 58.200 -0.039 0.000 1.050 385 S CB 1.488 64.657 63.200 -0.052 0.000 1.012 385 S HN 0.602 nan 8.310 nan 0.000 0.511 386 T N 0.391 114.922 114.554 -0.039 0.000 3.188 386 T HA 0.119 4.470 4.350 0.002 0.000 0.250 386 T C 0.422 175.094 174.700 -0.046 0.000 1.077 386 T CA -0.279 61.804 62.100 -0.029 0.000 0.967 386 T CB -0.668 68.189 68.868 -0.019 0.000 1.006 386 T HN 0.728 nan 8.240 nan 0.000 0.552 387 D N 2.189 122.549 120.400 -0.066 0.000 2.341 387 D HA -0.048 4.593 4.640 0.002 0.000 0.235 387 D C 0.875 177.105 176.300 -0.117 0.000 1.265 387 D CA -0.133 53.814 54.000 -0.089 0.000 0.888 387 D CB 0.797 41.538 40.800 -0.098 0.000 1.192 387 D HN 0.525 nan 8.370 nan 0.000 0.462 388 K N -0.493 119.824 120.400 -0.139 0.000 2.438 388 K HA 0.093 4.414 4.320 0.002 0.000 0.206 388 K C -0.768 175.736 176.600 -0.160 0.000 1.081 388 K CA -0.592 55.583 56.287 -0.187 0.000 1.053 388 K CB 0.310 32.677 32.500 -0.220 0.000 0.908 388 K HN 0.242 nan 8.250 nan 0.000 0.556 389 D N 3.020 123.338 120.400 -0.137 0.000 2.348 389 D HA 0.022 4.663 4.640 0.002 0.000 0.253 389 D C 0.082 176.290 176.300 -0.153 0.000 1.161 389 D CA 0.225 54.147 54.000 -0.130 0.000 0.876 389 D CB 1.710 42.439 40.800 -0.118 0.000 1.160 389 D HN 0.355 nan 8.370 nan 0.000 0.459 390 S N 2.014 117.626 115.700 -0.147 0.000 2.758 390 S HA 0.392 4.863 4.470 0.002 0.000 0.292 390 S C 0.460 174.950 174.600 -0.184 0.000 1.131 390 S CA -0.848 57.252 58.200 -0.166 0.000 0.997 390 S CB 1.558 64.686 63.200 -0.121 0.000 1.111 390 S HN 0.351 nan 8.310 nan 0.000 0.552 391 N N 0.071 118.639 118.700 -0.220 0.000 2.365 391 N HA 0.392 5.133 4.740 0.002 0.000 0.257 391 N C 0.200 175.702 175.510 -0.014 0.000 1.287 391 N CA 0.385 53.307 53.050 -0.213 0.000 0.882 391 N CB 1.050 39.229 38.487 -0.513 0.000 1.250 391 N HN 1.017 nan 8.380 nan 0.000 0.507 395 Q N 2.795 122.722 119.800 0.211 0.000 2.348 395 Q HA 0.395 4.736 4.340 0.002 0.000 0.265 395 Q C -1.063 175.062 176.000 0.208 0.000 0.998 395 Q CA -0.662 55.282 55.803 0.234 0.000 0.831 395 Q CB 1.443 30.374 28.738 0.321 0.000 1.251 395 Q HN 0.781 nan 8.270 nan 0.000 0.456 396 D N 4.661 125.179 120.400 0.198 0.000 2.389 396 D HA 0.077 4.718 4.640 0.002 0.000 0.247 396 D C 0.688 177.166 176.300 0.297 0.000 1.128 396 D CA 0.057 54.174 54.000 0.194 0.000 0.884 396 D CB 1.319 42.217 40.800 0.164 0.000 1.194 396 D HN 0.575 nan 8.370 nan 0.000 0.441 397 I N 1.367 122.117 120.570 0.300 0.000 3.883 397 I HA 0.192 4.363 4.170 0.002 0.000 0.305 397 I C 0.649 177.055 176.117 0.481 0.000 1.247 397 I CA 0.448 62.011 61.300 0.439 0.000 1.350 397 I CB 0.416 38.649 38.000 0.388 0.000 1.194 397 I HN 0.276 nan 8.210 nan 0.000 0.441 398 I N 1.894 122.665 120.570 0.335 0.000 2.637 398 I HA 0.059 4.231 4.170 0.002 0.000 0.285 398 I C -1.104 175.103 176.117 0.150 0.000 1.222 398 I CA -0.921 60.528 61.300 0.247 0.000 1.067 398 I CB 1.884 40.067 38.000 0.305 0.000 1.279 398 I HN 0.021 nan 8.210 nan 0.000 0.441 399 D N 3.886 124.325 120.400 0.065 0.000 2.390 399 D HA -0.117 4.524 4.640 0.002 0.000 0.236 399 D C 0.595 176.911 176.300 0.027 0.000 1.189 399 D CA 0.026 54.046 54.000 0.034 0.000 0.887 399 D CB 0.664 41.458 40.800 -0.011 0.000 1.198 399 D HN 0.599 nan 8.370 nan 0.000 0.444 400 N N 0.142 118.853 118.700 0.017 0.000 2.551 400 N HA -0.101 4.640 4.740 0.002 0.000 0.199 400 N C -0.054 175.415 175.510 -0.068 0.000 1.277 400 N CA -0.139 52.914 53.050 0.006 0.000 0.870 400 N CB 0.068 38.566 38.487 0.017 0.000 1.028 400 N HN 0.338 nan 8.380 nan 0.000 0.452 401 D N -0.616 119.725 120.400 -0.098 0.000 2.346 401 D HA 0.042 4.683 4.640 0.002 0.000 0.206 401 D C -0.066 176.056 176.300 -0.297 0.000 1.001 401 D CA 0.467 54.363 54.000 -0.173 0.000 0.871 401 D CB 0.317 41.043 40.800 -0.124 0.000 0.943 401 D HN 0.306 nan 8.370 nan 0.000 0.518 402 N N -0.139 118.421 118.700 -0.233 0.000 2.471 402 N HA 0.226 4.967 4.740 0.002 0.000 0.288 402 N C -0.296 175.091 175.510 -0.205 0.000 1.220 402 N CA -0.465 52.417 53.050 -0.281 0.000 0.893 402 N CB 0.841 39.276 38.487 -0.088 0.000 1.256 402 N HN -0.026 nan 8.380 nan 0.000 0.534 403 W N 0.373 121.719 121.300 0.076 0.000 2.215 403 W HA 0.364 5.025 4.660 0.002 0.000 0.342 403 W C 1.135 177.725 176.519 0.119 0.000 1.237 403 W CA -0.376 57.021 57.345 0.088 0.000 1.283 403 W CB 0.732 30.233 29.460 0.068 0.000 1.131 403 W HN 0.519 nan 8.180 nan 0.000 0.606 404 S N 0.303 116.270 115.700 0.445 0.000 2.998 404 S HA 0.972 5.443 4.470 0.002 0.000 0.321 404 S C -0.209 174.547 174.600 0.259 0.000 1.171 404 S CA -0.225 58.158 58.200 0.305 0.000 0.882 404 S CB 1.692 65.073 63.200 0.303 0.000 1.301 404 S HN 0.948 nan 8.310 nan 0.000 0.629 405 G N -0.549 108.379 108.800 0.212 0.000 2.586 405 G HA2 0.353 4.314 3.960 0.002 0.000 0.105 405 G HA3 0.353 4.314 3.960 0.002 0.000 0.105 405 G C -1.812 173.234 174.900 0.244 0.000 1.129 405 G CA -0.712 44.535 45.100 0.246 0.000 1.127 405 G HN 0.605 nan 8.290 nan 0.000 0.532 406 Y N 1.319 121.721 120.300 0.170 0.000 2.620 406 Y HA 0.509 5.060 4.550 0.002 0.000 0.330 406 Y C 0.996 176.910 175.900 0.024 0.000 1.186 406 Y CA 0.630 58.846 58.100 0.194 0.000 1.467 406 Y CB 1.315 40.011 38.460 0.393 0.000 1.262 406 Y HN 0.328 nan 8.280 nan 0.000 0.550 407 S N 2.696 118.303 115.700 -0.155 0.000 2.498 407 S HA 0.767 5.238 4.470 0.002 0.000 0.317 407 S C 0.172 174.293 174.600 -0.798 0.000 1.090 407 S CA -0.266 57.629 58.200 -0.509 0.000 1.089 407 S CB 0.393 63.534 63.200 -0.098 0.000 0.997 407 S HN 0.935 nan 8.310 nan 0.000 0.470 408 G N 1.553 109.172 108.800 -1.968 0.000 2.971 408 G HA2 0.692 4.653 3.960 0.002 0.000 0.235 408 G HA3 0.692 4.653 3.960 0.002 0.000 0.235 408 G C -0.696 173.593 174.900 -1.018 0.000 1.351 408 G CA -0.410 43.886 45.100 -1.339 0.000 1.039 408 G HN 1.464 nan 8.290 nan 0.000 0.563 409 S N -0.932 114.570 115.700 -0.331 0.000 2.666 409 S HA 0.359 4.830 4.470 0.002 0.000 0.165 409 S C -0.530 174.165 174.600 0.157 0.000 0.865 409 S CA -0.861 57.178 58.200 -0.269 0.000 1.038 409 S CB -0.877 62.097 63.200 -0.377 0.000 1.507 409 S HN 1.121 nan 8.310 nan 0.000 0.422 410 F N 1.285 121.439 119.950 0.340 0.000 2.291 410 F HA 0.954 5.482 4.527 0.002 0.000 0.305 410 F C 0.244 176.234 175.800 0.316 0.000 1.171 410 F CA -0.756 57.462 58.000 0.363 0.000 1.090 410 F CB 0.074 39.308 39.000 0.389 0.000 1.436 410 F HN 0.380 nan 8.300 nan 0.000 0.509 411 S N -0.254 115.775 115.700 0.550 0.000 2.595 411 S HA 0.730 5.201 4.470 0.002 0.000 0.281 411 S C -0.672 174.156 174.600 0.379 0.000 1.117 411 S CA -0.744 57.652 58.200 0.325 0.000 0.873 411 S CB 1.942 65.293 63.200 0.252 0.000 1.108 411 S HN 0.599 nan 8.310 nan 0.000 0.477 412 I N 0.879 121.575 120.570 0.211 0.000 3.730 412 I HA 0.728 4.899 4.170 0.002 0.000 0.273 412 I C -0.726 175.391 176.117 -0.000 0.000 1.166 412 I CA -0.741 60.648 61.300 0.149 0.000 1.156 412 I CB 2.038 40.146 38.000 0.181 0.000 1.385 412 I HN 1.002 nan 8.210 nan 0.000 0.486 413 T N -2.298 112.268 114.554 0.021 0.000 2.010 413 T HA -0.054 4.297 4.350 0.002 0.000 0.643 413 T C 0.306 175.009 174.700 0.005 0.000 1.080 413 T CA -0.232 61.875 62.100 0.011 0.000 2.931 413 T CB -1.288 67.582 68.868 0.003 0.000 1.967 413 T HN 1.060 nan 8.240 nan 0.000 0.413 414 G N 1.933 110.737 108.800 0.006 0.000 2.516 414 G HA2 -0.115 3.847 3.960 0.002 0.000 0.221 414 G HA3 -0.115 3.847 3.960 0.002 0.000 0.221 414 G C 0.882 175.780 174.900 -0.002 0.000 1.107 414 G CA 0.779 45.882 45.100 0.004 0.000 0.747 414 G HN 1.008 nan 8.290 nan 0.000 0.567 415 R N 0.159 120.655 120.500 -0.007 0.000 2.980 415 R HA 0.008 4.349 4.340 0.002 0.000 0.285 415 R C 0.994 177.284 176.300 -0.016 0.000 1.072 415 R CA 0.803 56.896 56.100 -0.012 0.000 1.203 415 R CB 0.074 30.364 30.300 -0.017 0.000 1.163 415 R HN 0.425 nan 8.270 nan 0.000 0.545 416 N N -0.333 118.356 118.700 -0.018 0.000 2.204 416 N HA 0.046 4.787 4.740 0.002 0.000 0.219 416 N C -0.401 175.092 175.510 -0.027 0.000 1.151 416 N CA -0.274 52.764 53.050 -0.020 0.000 0.867 416 N CB 0.129 38.608 38.487 -0.014 0.000 1.043 416 N HN 0.476 nan 8.380 nan 0.000 0.516 417 c N -1.303 117.278 118.600 -0.032 0.000 2.880 417 c HA 0.612 5.184 4.570 0.002 0.000 0.320 417 c C 0.159 174.223 174.090 -0.044 0.000 1.176 417 c CA -0.765 55.541 56.329 -0.038 0.000 1.390 417 c CB 0.782 43.272 42.510 -0.034 0.000 1.846 417 c HN 0.116 nan 8.230 nan 0.000 0.478 418 T N 2.142 116.666 114.554 -0.048 0.000 2.930 418 T HA 0.403 4.754 4.350 0.002 0.000 0.306 418 T C 0.206 174.882 174.700 -0.040 0.000 1.045 418 T CA -0.019 62.054 62.100 -0.044 0.000 1.134 418 T CB 0.682 69.533 68.868 -0.027 0.000 0.961 418 T HN 0.717 nan 8.240 nan 0.000 0.545 419 V N 7.142 127.039 119.914 -0.028 0.000 2.350 419 V HA 0.317 4.438 4.120 0.002 0.000 0.276 419 V C -1.828 174.232 176.094 -0.057 0.000 1.028 419 V CA -1.923 60.352 62.300 -0.043 0.000 0.860 419 V CB 1.079 32.892 31.823 -0.016 0.000 0.990 419 V HN 0.749 nan 8.190 nan 0.000 0.453 420 P HA 0.399 nan 4.420 nan 0.000 0.280 420 P C -0.912 176.273 177.300 -0.193 0.000 1.244 420 P CA -0.185 62.703 63.100 -0.352 0.000 0.784 420 P CB 1.303 32.473 31.700 -0.884 0.000 0.913 421 c N 3.100 121.494 118.600 -0.344 0.000 3.241 421 c HA 0.803 5.374 4.570 0.002 0.000 0.312 421 c C -0.495 173.183 174.090 -0.686 0.000 1.350 421 c CA -0.433 55.648 56.329 -0.413 0.000 1.415 421 c CB 1.295 43.507 42.510 -0.498 0.000 1.770 421 c HN 0.716 nan 8.230 nan 0.000 0.466 422 F N -0.129 119.409 119.950 -0.686 0.000 2.645 422 F HA 0.900 5.428 4.527 0.002 0.000 0.310 422 F C -1.271 174.403 175.800 -0.210 0.000 1.102 422 F CA -1.056 56.496 58.000 -0.747 0.000 0.952 422 F CB 1.040 39.291 39.000 -1.249 0.000 1.326 422 F HN 0.835 nan 8.300 nan 0.000 0.456 423 W N 1.673 122.963 121.300 -0.016 0.000 2.844 423 W HA 0.841 5.502 4.660 0.002 0.000 0.340 423 W C -2.340 174.224 176.519 0.076 0.000 1.093 423 W CA -1.569 55.807 57.345 0.052 0.000 1.212 423 W CB 1.029 30.614 29.460 0.208 0.000 1.422 423 W HN 0.531 nan 8.180 nan 0.000 0.515 424 V N 1.870 121.983 119.914 0.332 0.000 2.540 424 V HA 0.210 4.332 4.120 0.002 0.000 0.302 424 V C -0.180 176.143 176.094 0.381 0.000 1.035 424 V CA -0.765 61.608 62.300 0.122 0.000 0.873 424 V CB 1.665 33.414 31.823 -0.123 0.000 0.992 424 V HN 0.626 nan 8.190 nan 0.000 0.428 425 E N 4.365 124.832 120.200 0.445 0.000 2.200 425 E HA 0.515 4.866 4.350 0.002 0.000 0.283 425 E C -1.103 175.659 176.600 0.270 0.000 1.015 425 E CA -0.686 55.957 56.400 0.405 0.000 0.819 425 E CB 1.172 31.179 29.700 0.512 0.000 1.081 425 E HN 0.620 nan 8.360 nan 0.000 0.397 426 M N 5.324 125.065 119.600 0.234 0.000 2.066 426 M HA 0.353 4.834 4.480 0.002 0.000 0.340 426 M C -0.463 175.964 176.300 0.211 0.000 1.053 426 M CA -0.194 55.248 55.300 0.236 0.000 0.983 426 M CB 1.210 33.953 32.600 0.238 0.000 1.520 426 M HN 0.443 nan 8.290 nan 0.000 0.428 427 I N 4.022 124.705 120.570 0.187 0.000 2.519 427 I HA 0.385 4.557 4.170 0.002 0.000 0.287 427 I C 0.199 176.335 176.117 0.031 0.000 1.047 427 I CA -0.521 60.838 61.300 0.099 0.000 1.381 427 I CB 0.527 38.554 38.000 0.046 0.000 1.417 427 I HN 0.529 nan 8.210 nan 0.000 0.540 428 R N 3.657 124.160 120.500 0.005 0.000 2.744 428 R HA 0.760 5.101 4.340 0.002 0.000 0.279 428 R C 0.019 176.068 176.300 -0.419 0.000 0.977 428 R CA -0.486 55.557 56.100 -0.094 0.000 0.906 428 R CB 1.497 31.877 30.300 0.134 0.000 1.197 428 R HN 0.916 nan 8.270 nan 0.000 0.463 429 G N 1.223 109.618 108.800 -0.675 0.000 2.466 429 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 429 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 429 G C -0.851 173.709 174.900 -0.566 0.000 1.237 429 G CA -0.675 43.842 45.100 -0.971 0.000 0.954 429 G HN 0.474 nan 8.290 nan 0.000 0.580 430 Q N 1.314 120.838 119.800 -0.460 0.000 2.535 430 Q HA 0.299 4.640 4.340 0.002 0.000 0.228 430 Q C -1.364 174.487 176.000 -0.248 0.000 1.062 430 Q CA -0.687 54.940 55.803 -0.294 0.000 0.967 430 Q CB 0.986 29.599 28.738 -0.207 0.000 1.273 430 Q HN 0.468 nan 8.270 nan 0.000 0.554 431 P HA -0.048 nan 4.420 nan 0.000 0.245 431 P C 0.320 177.513 177.300 -0.180 0.000 1.206 431 P CA 0.735 63.744 63.100 -0.152 0.000 0.781 431 P CB 0.459 32.102 31.700 -0.095 0.000 0.994 432 K N 1.064 121.295 120.400 -0.282 0.000 1.975 432 K HA 0.025 4.346 4.320 0.002 0.000 0.210 432 K C 1.223 177.707 176.600 -0.193 0.000 1.041 432 K CA 1.001 57.102 56.287 -0.310 0.000 0.942 432 K CB -0.650 31.421 32.500 -0.715 0.000 0.729 432 K HN 0.349 nan 8.250 nan 0.000 0.439 436 T N -2.126 112.289 114.554 -0.232 0.000 2.910 436 T HA 0.568 4.919 4.350 0.002 0.000 0.287 436 T C 1.024 175.595 174.700 -0.216 0.000 1.050 436 T CA -0.944 60.981 62.100 -0.292 0.000 1.011 436 T CB 1.301 69.664 68.868 -0.841 0.000 1.195 436 T HN 0.435 nan 8.240 nan 0.000 0.540 437 I N -1.872 118.667 120.570 -0.051 0.000 3.883 437 I HA 0.421 4.592 4.170 0.002 0.000 0.326 437 I C 0.142 176.330 176.117 0.118 0.000 1.283 437 I CA -0.861 60.474 61.300 0.058 0.000 1.161 437 I CB 0.010 38.103 38.000 0.155 0.000 1.012 437 I HN 0.630 nan 8.210 nan 0.000 0.421 438 W N 0.689 121.983 121.300 -0.010 0.000 2.894 438 W HA 0.740 5.401 4.660 0.002 0.000 0.345 438 W C -1.345 175.151 176.519 -0.039 0.000 1.152 438 W CA -1.250 56.089 57.345 -0.010 0.000 1.089 438 W CB 0.649 30.109 29.460 0.000 0.000 1.454 438 W HN -0.296 nan 8.180 nan 0.000 0.589 439 T N 1.590 116.265 114.554 0.201 0.000 3.548 439 T HA 0.345 4.696 4.350 0.002 0.000 0.329 439 T C -0.970 173.875 174.700 0.242 0.000 0.960 439 T CA -0.185 61.931 62.100 0.027 0.000 1.041 439 T CB 1.553 70.389 68.868 -0.054 0.000 1.065 439 T HN 0.624 nan 8.240 nan 0.000 0.459 440 S N 2.157 118.052 115.700 0.325 0.000 2.903 440 S HA 0.994 5.466 4.470 0.002 0.000 0.314 440 S C -0.731 173.984 174.600 0.192 0.000 1.177 440 S CA -0.107 58.252 58.200 0.264 0.000 0.859 440 S CB 1.684 65.064 63.200 0.300 0.000 1.265 440 S HN 1.063 nan 8.310 nan 0.000 0.584 441 G N 0.173 109.060 108.800 0.144 0.000 2.692 441 G HA2 0.604 4.565 3.960 0.002 0.000 0.291 441 G HA3 0.604 4.565 3.960 0.002 0.000 0.291 441 G C -1.042 173.916 174.900 0.097 0.000 1.423 441 G CA -0.055 45.122 45.100 0.128 0.000 0.843 441 G HN 0.797 nan 8.290 nan 0.000 0.486 442 S N -1.233 114.538 115.700 0.118 0.000 2.795 442 S HA 0.914 5.385 4.470 0.002 0.000 0.308 442 S C 0.022 174.684 174.600 0.103 0.000 1.098 442 S CA 0.433 58.687 58.200 0.090 0.000 0.934 442 S CB 1.473 64.745 63.200 0.120 0.000 1.300 442 S HN 2.045 nan 8.310 nan 0.000 0.566 443 S N -0.036 115.719 115.700 0.092 0.000 2.567 443 S HA 0.682 5.153 4.470 0.002 0.000 0.270 443 S C -1.152 173.506 174.600 0.097 0.000 1.152 443 S CA -0.799 57.477 58.200 0.127 0.000 0.835 443 S CB 0.492 63.739 63.200 0.078 0.000 1.115 443 S HN 1.243 nan 8.310 nan 0.000 0.459 444 I N -1.898 118.751 120.570 0.133 0.000 3.102 444 I HA 1.011 5.182 4.170 0.002 0.000 0.310 444 I C -0.961 175.156 176.117 -0.000 0.000 1.246 444 I CA -1.462 59.838 61.300 0.000 0.000 0.979 444 I CB 1.697 39.725 38.000 0.046 0.000 1.267 444 I HN 1.157 nan 8.210 nan 0.000 0.451 445 A N 2.695 125.327 122.820 -0.313 0.000 2.517 445 A HA 0.852 5.173 4.320 0.002 0.000 0.297 445 A C -1.748 175.444 177.584 -0.653 0.000 1.050 445 A CA -0.346 51.544 52.037 -0.245 0.000 0.694 445 A CB 1.171 20.233 19.000 0.104 0.000 1.277 445 A HN 0.590 nan 8.150 nan 0.000 0.400 446 F N 0.045 119.592 119.950 -0.671 0.000 2.618 446 F HA 0.818 5.346 4.527 0.002 0.000 0.332 446 F C 0.546 176.201 175.800 -0.241 0.000 1.061 446 F CA -0.938 56.787 58.000 -0.459 0.000 0.974 446 F CB 1.643 40.358 39.000 -0.477 0.000 1.310 446 F HN 0.676 nan 8.300 nan 0.000 0.491 447 c N -0.257 118.496 118.600 0.255 0.000 3.028 447 c HA 0.661 5.232 4.570 0.002 0.000 0.338 447 c C 1.664 175.929 174.090 0.291 0.000 1.366 447 c CA -0.034 56.461 56.329 0.277 0.000 1.610 447 c CB 1.320 43.901 42.510 0.117 0.000 2.063 447 c HN 1.024 nan 8.230 nan 0.000 0.463 448 G N 0.230 109.031 108.800 0.002 0.000 2.844 448 G HA2 0.094 4.056 3.960 0.002 0.000 0.211 448 G HA3 0.094 4.056 3.960 0.002 0.000 0.211 448 G C 0.328 174.930 174.900 -0.495 0.000 1.368 448 G CA 1.655 46.459 45.100 -0.492 0.000 0.815 448 G HN 1.343 nan 8.290 nan 0.000 0.649 449 V N 0.334 120.081 119.914 -0.278 0.000 3.605 449 V HA -0.177 3.944 4.120 0.002 0.000 0.507 449 V C 0.323 176.249 176.094 -0.281 0.000 0.682 449 V CA 0.857 63.026 62.300 -0.219 0.000 2.051 449 V CB -0.759 30.970 31.823 -0.156 0.000 2.472 449 V HN 0.822 nan 8.190 nan 0.000 0.509 450 N N 2.790 121.372 118.700 -0.196 0.000 2.575 450 N HA 0.335 5.076 4.740 0.002 0.000 0.275 450 N C 0.164 175.602 175.510 -0.120 0.000 1.202 450 N CA 0.577 53.522 53.050 -0.175 0.000 0.945 450 N CB 0.422 38.836 38.487 -0.123 0.000 1.247 450 N HN 0.752 nan 8.380 nan 0.000 0.510 451 S N -1.529 114.099 115.700 -0.121 0.000 2.894 451 S HA 0.406 4.877 4.470 0.002 0.000 0.298 451 S C -0.724 173.835 174.600 -0.069 0.000 1.054 451 S CA -0.892 57.262 58.200 -0.076 0.000 0.903 451 S CB 0.666 63.832 63.200 -0.057 0.000 1.356 451 S HN 0.184 nan 8.310 nan 0.000 0.626 452 D N 2.253 122.630 120.400 -0.038 0.000 2.329 452 D HA 0.538 5.179 4.640 0.002 0.000 0.246 452 D C -0.327 175.970 176.300 -0.004 0.000 1.111 452 D CA 0.263 54.252 54.000 -0.018 0.000 0.941 452 D CB 1.201 41.999 40.800 -0.004 0.000 1.169 452 D HN 0.640 nan 8.370 nan 0.000 0.441 453 T N -2.613 111.954 114.554 0.022 0.000 2.889 453 T HA 0.480 4.831 4.350 0.002 0.000 0.315 453 T C -0.543 174.220 174.700 0.105 0.000 1.291 453 T CA -0.850 61.292 62.100 0.070 0.000 1.028 453 T CB 1.985 70.887 68.868 0.057 0.000 1.235 453 T HN 0.237 nan 8.240 nan 0.000 0.491 454 T N 0.019 114.674 114.554 0.168 0.000 2.907 454 T HA 0.768 5.120 4.350 0.002 0.000 0.292 454 T C 0.384 175.263 174.700 0.298 0.000 1.043 454 T CA -0.047 62.150 62.100 0.161 0.000 1.003 454 T CB 1.237 70.146 68.868 0.069 0.000 1.084 454 T HN 1.109 nan 8.240 nan 0.000 0.483 455 G N 0.756 109.705 108.800 0.248 0.000 2.531 455 G HA2 0.671 4.632 3.960 0.002 0.000 0.313 455 G HA3 0.671 4.632 3.960 0.002 0.000 0.313 455 G C -1.415 173.678 174.900 0.321 0.000 1.238 455 G CA -0.297 45.013 45.100 0.349 0.000 0.994 455 G HN 0.678 nan 8.290 nan 0.000 0.493 456 W N -1.444 119.866 121.300 0.016 0.000 4.168 456 W HA 0.481 5.142 4.660 0.002 0.000 0.336 456 W C -0.985 175.420 176.519 -0.189 0.000 3.415 456 W CA 0.390 57.557 57.345 -0.298 0.000 1.312 456 W CB -0.001 28.885 29.460 -0.957 0.000 1.929 456 W HN 1.142 nan 8.180 nan 0.000 0.444 457 S N 0.776 116.216 115.700 -0.433 0.000 2.467 457 S HA 0.338 4.810 4.470 0.002 0.000 0.320 457 S C -1.715 172.612 174.600 -0.456 0.000 0.940 457 S CA -0.429 57.626 58.200 -0.243 0.000 0.896 457 S CB -0.564 62.460 63.200 -0.293 0.000 1.172 457 S HN 0.329 nan 8.310 nan 0.000 0.450 458 W N 6.165 127.476 121.300 0.018 0.000 1.689 458 W HA 0.271 4.932 4.660 0.002 0.000 0.294 458 W C -2.517 174.031 176.519 0.049 0.000 0.824 458 W CA -1.628 55.723 57.345 0.010 0.000 2.398 458 W CB 0.813 30.387 29.460 0.189 0.000 2.375 458 W HN 0.495 nan 8.180 nan 0.000 0.478 459 P HA -0.086 nan 4.420 nan 0.000 0.271 459 P C 0.871 178.259 177.300 0.147 0.000 1.244 459 P CA 0.372 63.562 63.100 0.148 0.000 0.793 459 P CB 1.499 33.236 31.700 0.061 0.000 0.984 460 D N 1.030 121.526 120.400 0.160 0.000 2.156 460 D HA -0.167 4.474 4.640 0.002 0.000 0.190 460 D C 1.309 177.686 176.300 0.129 0.000 0.998 460 D CA 3.046 57.140 54.000 0.156 0.000 0.842 460 D CB -0.922 39.991 40.800 0.188 0.000 0.974 460 D HN 0.741 nan 8.370 nan 0.000 0.447 461 G N -1.337 107.534 108.800 0.119 0.000 2.131 461 G HA2 0.018 3.979 3.960 0.002 0.000 0.201 461 G HA3 0.018 3.979 3.960 0.002 0.000 0.201 461 G C 0.136 175.115 174.900 0.131 0.000 1.000 461 G CA 0.518 45.675 45.100 0.095 0.000 0.680 461 G HN 0.761 nan 8.290 nan 0.000 0.514 462 A N 0.489 123.417 122.820 0.180 0.000 2.328 462 A HA 0.742 5.063 4.320 0.002 0.000 0.284 462 A C 0.591 178.324 177.584 0.249 0.000 1.160 462 A CA -0.394 51.797 52.037 0.257 0.000 0.818 462 A CB 0.427 19.617 19.000 0.316 0.000 1.087 462 A HN 0.837 nan 8.150 nan 0.000 0.504 463 L N 4.217 125.606 121.223 0.277 0.000 2.312 463 L HA 0.277 4.618 4.340 0.002 0.000 0.287 463 L C -0.352 176.716 176.870 0.330 0.000 1.091 463 L CA 0.045 55.024 54.840 0.231 0.000 0.846 463 L CB -0.362 41.799 42.059 0.170 0.000 1.219 463 L HN 0.566 nan 8.230 nan 0.000 0.439 464 L N 4.261 125.634 121.223 0.249 0.000 2.358 464 L HA 0.588 4.929 4.340 0.002 0.000 0.268 464 L C -1.312 175.671 176.870 0.189 0.000 1.032 464 L CA -1.654 53.327 54.840 0.235 0.000 0.805 464 L CB 1.179 43.308 42.059 0.117 0.000 1.253 464 L HN 0.471 nan 8.230 nan 0.000 0.452 465 P HA 0.302 nan 4.420 nan 0.000 0.312 465 P C -0.809 176.788 177.300 0.494 0.000 1.307 465 P CA -0.199 63.050 63.100 0.248 0.000 0.738 465 P CB 0.726 32.537 31.700 0.186 0.000 1.422 466 F N -0.977 119.160 119.950 0.312 0.000 2.695 466 F HA 0.184 4.712 4.527 0.002 0.000 0.392 466 F C 1.655 177.528 175.800 0.122 0.000 1.209 466 F CA -1.100 57.009 58.000 0.182 0.000 1.138 466 F CB -0.711 38.349 39.000 0.101 0.000 1.557 466 F HN 0.214 nan 8.300 nan 0.000 0.496 467 D N 0.931 121.475 120.400 0.240 0.000 2.379 467 D HA -0.017 4.625 4.640 0.002 0.000 0.243 467 D C 0.929 177.327 176.300 0.164 0.000 1.088 467 D CA 0.425 54.498 54.000 0.121 0.000 0.925 467 D CB -0.363 40.451 40.800 0.023 0.000 0.888 467 D HN 0.182 nan 8.370 nan 0.000 0.529 468 I N 0.000 120.734 120.570 0.273 0.000 2.984 468 I HA 0.000 4.171 4.170 0.002 0.000 0.288 468 I CA 0.000 61.470 61.300 0.284 0.000 1.566 468 I CB 0.000 38.154 38.000 0.257 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494