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 3jww_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RKXXXXXXXX DATA SEQUENCE XXXAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.255 176.600 -0.575 0.000 0.988 69 K CA 0.000 56.028 56.287 -0.432 0.000 0.838 69 K CB 0.000 32.218 32.500 -0.470 0.000 1.064 70 F N 2.340 122.276 119.950 -0.024 0.000 2.445 70 F HA 0.382 4.910 4.527 0.001 0.000 0.348 70 F C -1.909 173.945 175.800 0.090 0.000 1.125 70 F CA -2.372 55.630 58.000 0.004 0.000 0.983 70 F CB 1.179 40.161 39.000 -0.029 0.000 1.198 70 F HN -0.013 nan 8.300 nan 0.000 0.436 71 P HA -0.017 nan 4.420 nan 0.000 0.258 71 P C -0.283 177.178 177.300 0.268 0.000 1.187 71 P CA -0.098 63.127 63.100 0.209 0.000 0.767 71 P CB 0.595 32.378 31.700 0.138 0.000 0.770 72 R N 2.975 123.624 120.500 0.247 0.000 2.347 72 R HA 0.344 4.685 4.340 0.001 0.000 0.304 72 R C -0.932 175.348 176.300 -0.034 0.000 1.072 72 R CA -0.380 55.737 56.100 0.030 0.000 0.980 72 R CB 0.414 30.762 30.300 0.079 0.000 0.986 72 R HN 0.245 nan 8.270 nan 0.000 0.448 73 V N 5.298 125.136 119.914 -0.126 0.000 2.407 73 V HA 0.327 4.448 4.120 0.001 0.000 0.291 73 V C -0.404 175.629 176.094 -0.102 0.000 1.018 73 V CA -0.777 61.495 62.300 -0.047 0.000 0.842 73 V CB 1.380 33.206 31.823 0.006 0.000 0.996 73 V HN 0.747 nan 8.190 nan 0.000 0.426 74 K N 3.723 124.076 120.400 -0.078 0.000 2.207 74 K HA 0.436 4.757 4.320 0.001 0.000 0.255 74 K C -0.415 176.087 176.600 -0.164 0.000 0.941 74 K CA -0.662 55.494 56.287 -0.219 0.000 0.825 74 K CB 1.402 33.645 32.500 -0.428 0.000 1.119 74 K HN 0.689 nan 8.250 nan 0.000 0.430 75 N N 4.070 122.651 118.700 -0.198 0.000 2.457 75 N HA 0.082 4.823 4.740 0.001 0.000 0.250 75 N C -0.249 175.165 175.510 -0.160 0.000 0.982 75 N CA -0.293 52.727 53.050 -0.050 0.000 0.941 75 N CB 0.477 38.971 38.487 0.011 0.000 1.120 75 N HN 0.674 nan 8.380 nan 0.000 0.505 76 W N 1.978 123.364 121.300 0.144 0.000 2.699 76 W HA 0.053 4.715 4.660 0.002 0.000 0.249 76 W C 2.044 178.635 176.519 0.119 0.000 1.280 76 W CA -0.044 57.385 57.345 0.140 0.000 1.345 76 W CB 0.248 29.814 29.460 0.176 0.000 1.128 76 W HN 0.662 nan 8.180 nan 0.000 0.642 77 E N 0.240 120.577 120.200 0.228 0.000 2.170 77 E HA -0.084 4.267 4.350 0.001 0.000 0.191 77 E C 1.572 178.191 176.600 0.031 0.000 0.981 77 E CA 0.994 57.437 56.400 0.071 0.000 0.830 77 E CB -0.041 29.650 29.700 -0.016 0.000 0.775 77 E HN 0.290 nan 8.360 nan 0.000 0.470 78 L N -1.793 119.436 121.223 0.010 0.000 2.749 78 L HA 0.431 4.772 4.340 0.001 0.000 0.242 78 L C 1.365 178.201 176.870 -0.057 0.000 1.103 78 L CA 0.312 55.142 54.840 -0.017 0.000 0.906 78 L CB 1.166 43.219 42.059 -0.010 0.000 1.228 78 L HN 0.297 nan 8.230 nan 0.000 0.517 79 G N 0.732 109.463 108.800 -0.116 0.000 2.157 79 G HA2 -0.270 3.691 3.960 0.001 0.000 0.239 79 G HA3 -0.270 3.691 3.960 0.001 0.000 0.239 79 G C 0.277 175.056 174.900 -0.201 0.000 0.982 79 G CA 0.250 45.237 45.100 -0.188 0.000 0.650 79 G HN 0.405 nan 8.290 nan 0.000 0.527 80 S N -0.349 115.251 115.700 -0.166 0.000 2.585 80 S HA 0.813 5.283 4.470 0.001 0.000 0.277 80 S C 0.102 174.591 174.600 -0.186 0.000 1.241 80 S CA -0.733 57.381 58.200 -0.144 0.000 1.041 80 S CB 2.471 65.615 63.200 -0.093 0.000 0.987 80 S HN 0.469 nan 8.310 nan 0.000 0.512 81 I N 1.798 122.254 120.570 -0.190 0.000 2.648 81 I HA 0.568 4.739 4.170 0.001 0.000 0.304 81 I C -0.367 175.592 176.117 -0.262 0.000 1.009 81 I CA -0.412 60.734 61.300 -0.257 0.000 1.114 81 I CB 2.434 40.272 38.000 -0.271 0.000 1.293 81 I HN 0.947 nan 8.210 nan 0.000 0.449 82 T N 1.010 115.361 114.554 -0.338 0.000 3.041 82 T HA 0.469 4.820 4.350 0.001 0.000 0.321 82 T C -1.164 173.286 174.700 -0.417 0.000 1.184 82 T CA -0.808 61.122 62.100 -0.283 0.000 1.050 82 T CB 0.816 69.609 68.868 -0.124 0.000 1.159 82 T HN 0.196 nan 8.240 nan 0.000 0.469 83 Y N 1.046 121.332 120.300 -0.022 0.000 2.350 83 Y HA 0.378 4.929 4.550 0.001 0.000 0.340 83 Y C 0.848 176.734 175.900 -0.024 0.000 1.006 83 Y CA -0.935 57.160 58.100 -0.009 0.000 1.166 83 Y CB 0.652 39.100 38.460 -0.020 0.000 1.168 83 Y HN 0.644 nan 8.280 nan 0.000 0.502 84 D N 2.306 122.792 120.400 0.143 0.000 2.434 84 D HA -0.035 4.606 4.640 0.001 0.000 0.252 84 D C 0.875 177.235 176.300 0.101 0.000 1.185 84 D CA 0.592 54.654 54.000 0.105 0.000 0.886 84 D CB 1.000 41.867 40.800 0.112 0.000 1.148 84 D HN 0.822 nan 8.370 nan 0.000 0.483 85 T N 1.057 115.605 114.554 -0.010 0.000 3.040 85 T HA -0.021 4.330 4.350 0.001 0.000 0.266 85 T C 1.664 176.379 174.700 0.025 0.000 1.005 85 T CA -0.357 61.687 62.100 -0.093 0.000 0.906 85 T CB 0.082 68.698 68.868 -0.420 0.000 1.082 85 T HN 0.216 nan 8.240 nan 0.000 0.531 86 L N 2.377 123.604 121.223 0.007 0.000 2.141 86 L HA 0.153 4.494 4.340 0.001 0.000 0.209 86 L C 2.545 179.381 176.870 -0.056 0.000 1.094 86 L CA 1.223 56.076 54.840 0.023 0.000 0.763 86 L CB -0.843 41.283 42.059 0.112 0.000 0.908 86 L HN 0.715 nan 8.230 nan 0.000 0.437 87 C N -2.346 116.790 119.300 -0.273 0.000 2.500 87 C HA 0.291 4.752 4.460 0.001 0.000 0.273 87 C C 2.766 177.598 174.990 -0.263 0.000 1.428 87 C CA -0.121 58.464 59.018 -0.721 0.000 1.766 87 C CB -1.842 25.129 27.740 -1.282 0.000 1.817 87 C HN 0.516 nan 8.230 nan 0.000 0.543 88 A N 1.390 124.180 122.820 -0.050 0.000 1.883 88 A HA -0.172 4.148 4.320 0.001 0.000 0.217 88 A C 2.205 179.798 177.584 0.015 0.000 1.186 88 A CA 1.816 53.856 52.037 0.005 0.000 0.624 88 A CB -0.656 18.418 19.000 0.123 0.000 0.822 88 A HN 0.680 nan 8.150 nan 0.000 0.444 89 Q N 0.922 120.744 119.800 0.038 0.000 2.576 89 Q HA 0.004 4.345 4.340 0.001 0.000 0.218 89 Q C 0.579 176.623 176.000 0.073 0.000 0.983 89 Q CA 0.442 56.279 55.803 0.057 0.000 0.920 89 Q CB -1.097 27.684 28.738 0.070 0.000 0.973 89 Q HN 0.448 nan 8.270 nan 0.000 0.528 90 S N 1.216 116.955 115.700 0.065 0.000 2.533 90 S HA 0.040 4.511 4.470 0.001 0.000 0.282 90 S C 0.860 175.498 174.600 0.064 0.000 1.304 90 S CA -0.075 58.184 58.200 0.100 0.000 1.063 90 S CB 0.457 63.734 63.200 0.128 0.000 0.881 90 S HN 0.182 nan 8.310 nan 0.000 0.493 91 Q N 2.200 122.041 119.800 0.068 0.000 2.189 91 Q HA 0.265 4.606 4.340 0.001 0.000 0.223 91 Q C -0.446 175.579 176.000 0.043 0.000 0.828 91 Q CA 0.177 56.009 55.803 0.048 0.000 0.967 91 Q CB 0.811 29.579 28.738 0.050 0.000 1.139 91 Q HN 0.618 nan 8.270 nan 0.000 0.497 92 Q N 1.449 121.280 119.800 0.051 0.000 2.294 92 Q HA 0.199 4.539 4.340 0.001 0.000 0.264 92 Q C -1.243 174.788 176.000 0.050 0.000 0.992 92 Q CA -0.231 55.598 55.803 0.044 0.000 0.747 92 Q CB 1.789 30.551 28.738 0.041 0.000 1.262 92 Q HN 0.174 nan 8.270 nan 0.000 0.452 93 D N 1.629 122.052 120.400 0.039 0.000 2.423 93 D HA 0.174 4.815 4.640 0.001 0.000 0.238 93 D C 0.553 176.878 176.300 0.041 0.000 1.142 93 D CA 0.432 54.455 54.000 0.038 0.000 0.884 93 D CB 1.096 41.912 40.800 0.026 0.000 1.199 93 D HN 0.625 nan 8.370 nan 0.000 0.438 94 G N 0.660 109.488 108.800 0.046 0.000 2.641 94 G HA2 0.386 4.347 3.960 0.001 0.000 0.239 94 G HA3 0.386 4.347 3.960 0.001 0.000 0.239 94 G C -1.600 173.320 174.900 0.033 0.000 1.402 94 G CA -0.539 44.586 45.100 0.042 0.000 1.046 94 G HN 0.368 nan 8.290 nan 0.000 0.565 95 P HA 0.247 nan 4.420 nan 0.000 0.267 95 P C -0.033 177.281 177.300 0.023 0.000 1.289 95 P CA -0.137 62.978 63.100 0.024 0.000 0.866 95 P CB 0.227 31.941 31.700 0.023 0.000 1.309 96 C N 1.140 120.457 119.300 0.028 0.000 2.466 96 C HA 0.601 5.062 4.460 0.001 0.000 0.379 96 C C 1.088 176.089 174.990 0.018 0.000 1.251 96 C CA -0.001 59.031 59.018 0.024 0.000 2.263 96 C CB 0.871 28.628 27.740 0.029 0.000 2.511 96 C HN 0.368 nan 8.230 nan 0.000 0.573 97 T N -0.944 113.618 114.554 0.012 0.000 2.907 97 T HA 0.459 4.810 4.350 0.001 0.000 0.290 97 T C -2.203 172.500 174.700 0.005 0.000 1.066 97 T CA -1.392 60.713 62.100 0.008 0.000 1.012 97 T CB 1.420 70.291 68.868 0.005 0.000 1.184 97 T HN 0.296 nan 8.240 nan 0.000 0.522 98 P HA -0.121 nan 4.420 nan 0.000 0.216 98 P C 1.542 178.842 177.300 -0.000 0.000 1.150 98 P CA 0.999 64.099 63.100 -0.000 0.000 0.843 98 P CB 0.032 31.730 31.700 -0.003 0.000 0.787 99 R N 0.111 120.611 120.500 -0.000 0.000 2.115 99 R HA -0.090 4.251 4.340 0.001 0.000 0.230 99 R C 0.524 176.825 176.300 0.000 0.000 1.111 99 R CA 0.978 57.077 56.100 -0.001 0.000 0.976 99 R CB 0.051 30.350 30.300 -0.001 0.000 0.870 99 R HN 0.106 nan 8.270 nan 0.000 0.445 100 R N 0.075 120.577 120.500 0.002 0.000 2.536 100 R HA 0.122 4.463 4.340 0.001 0.000 0.269 100 R C -1.630 174.675 176.300 0.007 0.000 1.113 100 R CA -0.673 55.429 56.100 0.003 0.000 0.948 100 R CB -0.079 30.223 30.300 0.003 0.000 1.237 100 R HN 0.090 nan 8.270 nan 0.000 0.441 101 C N 3.924 123.228 119.300 0.006 0.000 2.633 101 C HA 0.237 4.698 4.460 0.001 0.000 0.415 101 C C 0.966 175.967 174.990 0.018 0.000 1.393 101 C CA -0.191 58.834 59.018 0.012 0.000 1.700 101 C CB -0.766 26.977 27.740 0.006 0.000 2.541 101 C HN 0.677 nan 8.230 nan 0.000 0.603 102 L N 6.178 127.416 121.223 0.025 0.000 2.906 102 L HA 0.292 4.633 4.340 0.001 0.000 0.255 102 L C 2.319 179.215 176.870 0.045 0.000 1.166 102 L CA 1.208 56.067 54.840 0.030 0.000 0.977 102 L CB -0.892 41.182 42.059 0.025 0.000 1.313 102 L HN 1.055 nan 8.230 nan 0.000 0.549 103 G N 0.411 109.240 108.800 0.048 0.000 2.745 103 G HA2 -0.422 3.538 3.960 0.001 0.000 0.225 103 G HA3 -0.422 3.538 3.960 0.001 0.000 0.225 103 G C 1.504 176.463 174.900 0.098 0.000 1.108 103 G CA 1.527 46.668 45.100 0.068 0.000 0.749 103 G HN 0.538 nan 8.290 nan 0.000 0.625 104 S N -0.344 115.415 115.700 0.099 0.000 2.593 104 S HA 0.367 4.838 4.470 0.001 0.000 0.217 104 S C 0.937 175.623 174.600 0.143 0.000 0.966 104 S CA -0.472 57.814 58.200 0.142 0.000 0.914 104 S CB -0.137 63.133 63.200 0.117 0.000 0.776 104 S HN 0.269 nan 8.310 nan 0.000 0.523 105 L N 1.566 122.848 121.223 0.100 0.000 2.456 105 L HA 0.175 4.516 4.340 0.001 0.000 0.272 105 L C 1.515 178.452 176.870 0.112 0.000 1.189 105 L CA -0.578 54.312 54.840 0.083 0.000 0.846 105 L CB 0.628 42.712 42.059 0.042 0.000 1.111 105 L HN 0.020 nan 8.230 nan 0.000 0.475 106 V N 3.509 123.493 119.914 0.116 0.000 2.453 106 V HA -0.067 4.054 4.120 0.001 0.000 0.247 106 V C 0.681 176.749 176.094 -0.042 0.000 1.048 106 V CA 1.213 63.595 62.300 0.136 0.000 1.049 106 V CB -0.314 31.606 31.823 0.162 0.000 0.672 106 V HN 0.483 nan 8.190 nan 0.000 0.457 107 L N -0.896 120.284 121.223 -0.072 0.000 2.333 107 L HA 0.525 4.866 4.340 0.001 0.000 0.263 107 L C -2.648 174.196 176.870 -0.043 0.000 1.014 107 L CA -1.998 52.765 54.840 -0.129 0.000 0.820 107 L CB 1.513 43.458 42.059 -0.191 0.000 1.352 107 L HN -0.075 nan 8.230 nan 0.000 0.421 108 P HA 0.197 nan 4.420 nan 0.000 0.270 108 P C 0.146 177.439 177.300 -0.012 0.000 1.223 108 P CA -0.404 62.696 63.100 0.001 0.000 0.785 108 P CB 0.590 32.302 31.700 0.021 0.000 0.923 109 R N 0.910 121.406 120.500 -0.005 0.000 2.096 109 R HA -0.111 4.230 4.340 0.001 0.000 0.240 109 R C 1.204 177.496 176.300 -0.013 0.000 1.139 109 R CA 1.229 57.323 56.100 -0.009 0.000 0.952 109 R CB -0.570 29.728 30.300 -0.004 0.000 0.854 109 R HN 0.500 nan 8.270 nan 0.000 0.436 123 E N 1.423 121.620 120.200 -0.005 0.000 2.147 123 E HA -0.260 4.091 4.350 0.001 0.000 0.199 123 E C 1.779 178.375 176.600 -0.005 0.000 1.005 123 E CA 2.195 58.591 56.400 -0.007 0.000 0.810 123 E CB -0.536 29.162 29.700 -0.004 0.000 0.736 123 E HN 0.757 nan 8.360 nan 0.000 0.460 124 Q N 0.071 119.871 119.800 -0.000 0.000 2.036 124 Q HA -0.013 4.328 4.340 0.001 0.000 0.195 124 Q C 2.213 178.218 176.000 0.007 0.000 0.971 124 Q CA 0.780 56.586 55.803 0.005 0.000 0.826 124 Q CB -0.249 28.494 28.738 0.007 0.000 0.896 124 Q HN 0.327 nan 8.270 nan 0.000 0.449 125 L N 0.901 122.129 121.223 0.008 0.000 2.089 125 L HA -0.218 4.123 4.340 0.001 0.000 0.213 125 L C 2.171 179.031 176.870 -0.016 0.000 1.079 125 L CA 1.687 56.536 54.840 0.016 0.000 0.758 125 L CB -0.690 41.386 42.059 0.029 0.000 0.891 125 L HN 0.465 nan 8.230 nan 0.000 0.433 126 L N -0.580 120.622 121.223 -0.036 0.000 2.012 126 L HA -0.210 4.131 4.340 0.001 0.000 0.210 126 L C 2.745 179.580 176.870 -0.057 0.000 1.073 126 L CA 2.224 57.019 54.840 -0.074 0.000 0.748 126 L CB -0.680 41.347 42.059 -0.053 0.000 0.891 126 L HN 0.657 nan 8.230 nan 0.000 0.431 127 S N -2.162 113.527 115.700 -0.019 0.000 2.425 127 S HA -0.152 4.319 4.470 0.001 0.000 0.225 127 S C 1.887 176.506 174.600 0.032 0.000 1.024 127 S CA 0.641 58.842 58.200 0.002 0.000 0.951 127 S CB -0.471 62.734 63.200 0.008 0.000 0.796 127 S HN 0.585 nan 8.310 nan 0.000 0.498 128 Q N 1.351 121.175 119.800 0.039 0.000 2.061 128 Q HA -0.055 4.286 4.340 0.001 0.000 0.204 128 Q C 2.596 178.669 176.000 0.122 0.000 0.984 128 Q CA 1.756 57.606 55.803 0.078 0.000 0.846 128 Q CB -0.621 28.156 28.738 0.065 0.000 0.902 128 Q HN 0.780 nan 8.270 nan 0.000 0.421 129 A N 1.055 123.908 122.820 0.055 0.000 1.877 129 A HA -0.224 4.097 4.320 0.001 0.000 0.216 129 A C 1.983 179.617 177.584 0.084 0.000 1.186 129 A CA 1.410 53.463 52.037 0.027 0.000 0.620 129 A CB -0.520 18.231 19.000 -0.415 0.000 0.822 129 A HN 0.221 nan 8.150 nan 0.000 0.443 130 R N -0.512 119.997 120.500 0.016 0.000 2.112 130 R HA -0.254 4.087 4.340 0.001 0.000 0.242 130 R C 2.096 178.464 176.300 0.113 0.000 1.137 130 R CA 2.170 58.294 56.100 0.041 0.000 0.944 130 R CB -0.583 29.722 30.300 0.008 0.000 0.857 130 R HN 0.809 nan 8.270 nan 0.000 0.435 131 D N -0.335 120.143 120.400 0.130 0.000 2.097 131 D HA -0.204 4.437 4.640 0.001 0.000 0.197 131 D C 1.793 178.218 176.300 0.208 0.000 0.984 131 D CA 1.000 55.089 54.000 0.149 0.000 0.826 131 D CB -0.190 40.690 40.800 0.134 0.000 0.973 131 D HN 0.195 nan 8.370 nan 0.000 0.460 132 F N 0.680 120.718 119.950 0.147 0.000 2.171 132 F HA -0.064 4.464 4.527 0.001 0.000 0.300 132 F C 1.812 177.771 175.800 0.266 0.000 1.090 132 F CA 1.028 59.157 58.000 0.215 0.000 1.293 132 F CB -0.049 39.077 39.000 0.210 0.000 1.013 132 F HN 0.017 nan 8.300 nan 0.000 0.486 133 I N 0.544 121.213 120.570 0.165 0.000 2.286 133 I HA -0.233 3.938 4.170 0.001 0.000 0.245 133 I C 2.013 178.251 176.117 0.201 0.000 1.104 133 I CA 0.914 62.315 61.300 0.169 0.000 1.397 133 I CB -1.705 36.456 38.000 0.268 0.000 1.072 133 I HN 0.173 nan 8.210 nan 0.000 0.417 134 N N 1.264 120.086 118.700 0.203 0.000 2.061 134 N HA -0.228 4.513 4.740 0.001 0.000 0.193 134 N C 1.830 177.335 175.510 -0.008 0.000 1.030 134 N CA 1.310 54.452 53.050 0.154 0.000 0.856 134 N CB -0.399 38.178 38.487 0.149 0.000 1.023 134 N HN 0.494 nan 8.380 nan 0.000 0.424 135 Q N -0.552 119.235 119.800 -0.023 0.000 2.045 135 Q HA -0.216 4.125 4.340 0.001 0.000 0.206 135 Q C 1.927 177.733 176.000 -0.323 0.000 0.991 135 Q CA 1.763 57.532 55.803 -0.057 0.000 0.851 135 Q CB -0.338 28.474 28.738 0.122 0.000 0.911 135 Q HN 0.544 nan 8.270 nan 0.000 0.418 136 Y N -0.427 119.475 120.300 -0.665 0.000 2.200 136 Y HA -0.250 4.301 4.550 0.001 0.000 0.290 136 Y C 1.564 177.004 175.900 -0.767 0.000 1.137 136 Y CA 1.363 58.810 58.100 -1.089 0.000 1.163 136 Y CB -0.175 37.698 38.460 -0.979 0.000 0.988 136 Y HN 0.091 nan 8.280 nan 0.000 0.518 137 Y N 0.114 120.109 120.300 -0.509 0.000 2.497 137 Y HA -0.156 4.395 4.550 0.001 0.000 0.292 137 Y C 2.524 178.112 175.900 -0.519 0.000 1.137 137 Y CA 1.308 59.066 58.100 -0.570 0.000 1.285 137 Y CB -0.230 37.801 38.460 -0.714 0.000 0.991 137 Y HN 0.170 nan 8.280 nan 0.000 0.556 138 S N -1.120 114.366 115.700 -0.355 0.000 2.388 138 S HA -0.185 4.286 4.470 0.001 0.000 0.223 138 S C 2.251 176.667 174.600 -0.307 0.000 1.034 138 S CA 0.857 58.901 58.200 -0.259 0.000 0.963 138 S CB -0.757 62.350 63.200 -0.154 0.000 0.827 138 S HN 0.568 nan 8.310 nan 0.000 0.481 139 S N 3.132 118.565 115.700 -0.444 0.000 2.389 139 S HA -0.193 4.278 4.470 0.001 0.000 0.231 139 S C 1.575 175.943 174.600 -0.387 0.000 1.052 139 S CA 1.609 59.567 58.200 -0.402 0.000 1.053 139 S CB -0.918 61.852 63.200 -0.717 0.000 0.886 139 S HN 0.726 nan 8.310 nan 0.000 0.456 140 I N -2.825 117.409 120.570 -0.560 0.000 3.884 140 I HA 0.408 4.579 4.170 0.001 0.000 0.330 140 I C 0.062 176.007 176.117 -0.287 0.000 1.451 140 I CA -0.561 60.478 61.300 -0.434 0.000 1.165 140 I CB -0.039 37.607 38.000 -0.590 0.000 1.097 140 I HN 0.000 nan 8.210 nan 0.000 0.404 141 K N 0.515 120.775 120.400 -0.233 0.000 3.193 141 K HA -0.197 4.124 4.320 0.001 0.000 0.294 141 K C 0.475 177.008 176.600 -0.111 0.000 1.185 141 K CA 0.661 56.862 56.287 -0.143 0.000 0.866 141 K CB -1.676 30.763 32.500 -0.102 0.000 1.227 141 K HN 0.533 nan 8.250 nan 0.000 0.467 142 R N 0.731 121.154 120.500 -0.129 0.000 2.427 142 R HA 0.157 4.498 4.340 0.001 0.000 0.262 142 R C 0.106 176.408 176.300 0.005 0.000 0.943 142 R CA -0.057 56.031 56.100 -0.020 0.000 1.081 142 R CB 0.405 30.736 30.300 0.051 0.000 1.166 142 R HN 0.113 nan 8.270 nan 0.000 0.534 143 S N -0.066 115.573 115.700 -0.102 0.000 2.554 143 S HA 0.118 4.589 4.470 0.001 0.000 0.290 143 S C 1.210 175.814 174.600 0.005 0.000 1.309 143 S CA 1.206 59.306 58.200 -0.168 0.000 1.047 143 S CB 0.424 63.546 63.200 -0.130 0.000 0.828 143 S HN 0.647 nan 8.310 nan 0.000 0.509 144 G N 1.514 110.432 108.800 0.196 0.000 2.203 144 G HA2 -0.277 3.684 3.960 0.001 0.000 0.263 144 G HA3 -0.277 3.684 3.960 0.001 0.000 0.263 144 G C 0.172 175.127 174.900 0.093 0.000 1.012 144 G CA 0.517 45.715 45.100 0.163 0.000 0.749 144 G HN 1.181 nan 8.290 nan 0.000 0.512 145 S N -2.088 113.675 115.700 0.106 0.000 2.766 145 S HA 0.699 5.169 4.470 0.001 0.000 0.307 145 S C 1.142 175.754 174.600 0.019 0.000 1.121 145 S CA -0.016 58.217 58.200 0.054 0.000 0.980 145 S CB 1.695 64.938 63.200 0.071 0.000 1.159 145 S HN 0.048 nan 8.310 nan 0.000 0.546 146 Q N 0.411 120.219 119.800 0.013 0.000 2.020 146 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 146 Q C 2.520 178.508 176.000 -0.020 0.000 0.982 146 Q CA 1.986 57.784 55.803 -0.008 0.000 0.838 146 Q CB -1.195 27.546 28.738 0.006 0.000 0.899 146 Q HN 0.923 nan 8.270 nan 0.000 0.423 147 A N 0.432 123.269 122.820 0.028 0.000 2.024 147 A HA -0.228 4.092 4.320 0.001 0.000 0.220 147 A C 1.916 179.399 177.584 -0.167 0.000 1.164 147 A CA 1.727 53.798 52.037 0.056 0.000 0.643 147 A CB -0.804 18.338 19.000 0.236 0.000 0.806 147 A HN 0.539 nan 8.150 nan 0.000 0.451 148 H N -0.780 117.988 119.070 -0.504 0.000 2.343 148 H HA -0.057 4.500 4.556 0.001 0.000 0.303 148 H C 1.770 176.810 175.328 -0.479 0.000 1.068 148 H CA 1.082 56.534 56.048 -0.993 0.000 1.359 148 H CB 0.157 29.482 29.762 -0.728 0.000 1.402 148 H HN 0.446 nan 8.280 nan 0.000 0.515 149 E N 1.048 121.031 120.200 -0.361 0.000 2.077 149 E HA -0.169 4.182 4.350 0.001 0.000 0.193 149 E C 1.915 178.397 176.600 -0.198 0.000 0.989 149 E CA 1.048 57.267 56.400 -0.301 0.000 0.800 149 E CB -0.230 29.363 29.700 -0.177 0.000 0.746 149 E HN 0.684 nan 8.360 nan 0.000 0.452 150 E N 0.255 120.375 120.200 -0.133 0.000 2.427 150 E HA -0.104 4.247 4.350 0.001 0.000 0.196 150 E C 1.980 178.555 176.600 -0.043 0.000 1.028 150 E CA 0.285 56.646 56.400 -0.065 0.000 0.864 150 E CB 0.119 29.804 29.700 -0.025 0.000 0.813 150 E HN -0.083 nan 8.360 nan 0.000 0.514 151 R N 0.597 121.048 120.500 -0.081 0.000 2.156 151 R HA 0.083 4.424 4.340 0.001 0.000 0.207 151 R C 1.770 178.050 176.300 -0.034 0.000 1.040 151 R CA 0.637 56.734 56.100 -0.005 0.000 1.013 151 R CB -0.170 30.174 30.300 0.073 0.000 0.931 151 R HN 0.114 nan 8.270 nan 0.000 0.465 152 L N 0.275 121.414 121.223 -0.139 0.000 2.093 152 L HA -0.129 4.212 4.340 0.001 0.000 0.208 152 L C 2.297 179.110 176.870 -0.095 0.000 1.085 152 L CA 1.505 56.261 54.840 -0.140 0.000 0.755 152 L CB -0.343 41.569 42.059 -0.244 0.000 0.904 152 L HN 0.276 nan 8.230 nan 0.000 0.435 153 Q N -0.327 119.422 119.800 -0.084 0.000 2.123 153 Q HA -0.199 4.142 4.340 0.001 0.000 0.199 153 Q C 2.110 178.099 176.000 -0.020 0.000 0.966 153 Q CA 1.203 56.975 55.803 -0.052 0.000 0.845 153 Q CB -0.024 28.686 28.738 -0.047 0.000 0.907 153 Q HN 0.474 nan 8.270 nan 0.000 0.439 154 E N -0.111 120.090 120.200 0.001 0.000 2.097 154 E HA -0.203 4.148 4.350 0.001 0.000 0.196 154 E C 2.024 178.654 176.600 0.051 0.000 1.000 154 E CA 1.517 57.942 56.400 0.041 0.000 0.804 154 E CB 0.067 29.811 29.700 0.073 0.000 0.740 154 E HN 0.149 nan 8.360 nan 0.000 0.454 155 V N 1.454 121.379 119.914 0.018 0.000 2.283 155 V HA -0.214 3.907 4.120 0.001 0.000 0.243 155 V C 2.175 178.230 176.094 -0.066 0.000 1.039 155 V CA 1.568 63.839 62.300 -0.048 0.000 1.016 155 V CB -0.494 31.202 31.823 -0.211 0.000 0.650 155 V HN 0.210 nan 8.190 nan 0.000 0.449 156 E N 0.543 120.702 120.200 -0.068 0.000 2.108 156 E HA -0.329 4.022 4.350 0.001 0.000 0.203 156 E C 2.309 178.897 176.600 -0.020 0.000 1.022 156 E CA 1.906 58.275 56.400 -0.052 0.000 0.823 156 E CB -0.444 29.227 29.700 -0.048 0.000 0.744 156 E HN 0.595 nan 8.360 nan 0.000 0.456 157 A N 1.025 123.844 122.820 -0.002 0.000 1.898 157 A HA -0.215 4.106 4.320 0.001 0.000 0.216 157 A C 2.098 179.706 177.584 0.040 0.000 1.181 157 A CA 1.693 53.741 52.037 0.018 0.000 0.620 157 A CB -0.435 18.578 19.000 0.022 0.000 0.819 157 A HN 0.263 nan 8.150 nan 0.000 0.442 158 E N -0.469 119.771 120.200 0.067 0.000 2.072 158 E HA -0.095 4.255 4.350 0.001 0.000 0.190 158 E C 1.855 178.513 176.600 0.097 0.000 0.982 158 E CA 1.156 57.621 56.400 0.108 0.000 0.803 158 E CB -0.046 29.768 29.700 0.190 0.000 0.755 158 E HN 0.301 nan 8.360 nan 0.000 0.453 159 V N 0.953 120.909 119.914 0.070 0.000 2.427 159 V HA -0.207 3.914 4.120 0.001 0.000 0.248 159 V C 2.262 178.374 176.094 0.030 0.000 1.051 159 V CA 1.631 63.960 62.300 0.049 0.000 1.048 159 V CB -0.466 31.357 31.823 -0.000 0.000 0.666 159 V HN 0.393 nan 8.190 nan 0.000 0.456 160 A N -1.197 121.635 122.820 0.019 0.000 2.121 160 A HA -0.118 4.202 4.320 0.001 0.000 0.218 160 A C 2.385 179.982 177.584 0.022 0.000 1.154 160 A CA 2.000 54.045 52.037 0.014 0.000 0.679 160 A CB -0.231 18.773 19.000 0.006 0.000 0.795 160 A HN 0.502 nan 8.150 nan 0.000 0.458 161 S N -2.035 113.685 115.700 0.033 0.000 2.599 161 S HA 0.013 4.484 4.470 0.001 0.000 0.236 161 S C 1.818 176.442 174.600 0.040 0.000 1.077 161 S CA 1.056 59.276 58.200 0.035 0.000 0.906 161 S CB 0.272 63.495 63.200 0.039 0.000 0.804 161 S HN 0.836 nan 8.310 nan 0.000 0.497 162 T N -2.058 112.527 114.554 0.052 0.000 3.004 162 T HA 0.408 4.759 4.350 0.001 0.000 0.266 162 T C 1.343 176.073 174.700 0.049 0.000 0.986 162 T CA 0.877 63.011 62.100 0.057 0.000 0.902 162 T CB 0.461 69.378 68.868 0.083 0.000 1.118 162 T HN 0.506 nan 8.240 nan 0.000 0.522 163 G N 0.477 109.305 108.800 0.046 0.000 2.168 163 G HA2 -0.181 3.780 3.960 0.001 0.000 0.257 163 G HA3 -0.181 3.780 3.960 0.001 0.000 0.257 163 G C 0.145 175.073 174.900 0.047 0.000 0.997 163 G CA 0.724 45.846 45.100 0.037 0.000 0.708 163 G HN 1.049 nan 8.290 nan 0.000 0.520 164 T N -1.813 112.785 114.554 0.074 0.000 2.661 164 T HA 0.672 5.023 4.350 0.001 0.000 0.305 164 T C -1.323 173.496 174.700 0.199 0.000 1.441 164 T CA 0.388 62.548 62.100 0.100 0.000 0.999 164 T CB 1.285 70.132 68.868 -0.036 0.000 1.650 164 T HN 1.572 nan 8.240 nan 0.000 0.489 165 Y N -0.622 119.603 120.300 -0.125 0.000 2.840 165 Y HA 0.865 5.416 4.550 0.001 0.000 0.324 165 Y C -1.547 174.212 175.900 -0.235 0.000 1.378 165 Y CA -1.223 56.849 58.100 -0.046 0.000 1.077 165 Y CB 0.593 39.064 38.460 0.019 0.000 1.361 165 Y HN 0.807 nan 8.280 nan 0.000 0.459 166 H N 0.014 118.910 119.070 -0.291 0.000 2.821 166 H HA 0.711 5.268 4.556 0.001 0.000 0.373 166 H C -1.158 174.053 175.328 -0.195 0.000 1.165 166 H CA -0.798 55.067 56.048 -0.305 0.000 1.154 166 H CB 2.035 31.740 29.762 -0.096 0.000 1.765 166 H HN 0.721 nan 8.280 nan 0.000 0.549 167 L N 2.158 123.361 121.223 -0.033 0.000 2.357 167 L HA 0.481 4.822 4.340 0.001 0.000 0.273 167 L C 0.302 177.215 176.870 0.073 0.000 1.080 167 L CA -1.084 53.789 54.840 0.055 0.000 0.803 167 L CB 0.522 42.606 42.059 0.042 0.000 1.174 167 L HN 0.364 nan 8.230 nan 0.000 0.443 168 R N 1.155 121.693 120.500 0.062 0.000 2.531 168 R HA 0.069 4.409 4.340 0.001 0.000 0.273 168 R C 0.920 177.220 176.300 0.000 0.000 1.070 168 R CA -0.308 55.809 56.100 0.028 0.000 1.112 168 R CB 0.460 30.768 30.300 0.013 0.000 1.049 168 R HN 0.678 nan 8.270 nan 0.000 0.508 169 E N 1.167 121.367 120.200 0.000 0.000 2.086 169 E HA -0.277 4.074 4.350 0.001 0.000 0.200 169 E C 1.370 177.968 176.600 -0.003 0.000 1.012 169 E CA 2.439 58.833 56.400 -0.009 0.000 0.812 169 E CB 0.203 29.901 29.700 -0.004 0.000 0.743 169 E HN 0.688 nan 8.360 nan 0.000 0.453 170 S N -0.011 115.689 115.700 0.002 0.000 2.383 170 S HA -0.175 4.296 4.470 0.001 0.000 0.227 170 S C 1.729 176.351 174.600 0.037 0.000 1.026 170 S CA 1.217 59.446 58.200 0.047 0.000 0.981 170 S CB -0.295 62.956 63.200 0.086 0.000 0.818 170 S HN 0.333 nan 8.310 nan 0.000 0.472 171 E N 1.392 121.489 120.200 -0.171 0.000 2.047 171 E HA -0.067 4.284 4.350 0.001 0.000 0.191 171 E C 2.086 178.810 176.600 0.208 0.000 0.987 171 E CA 1.080 57.390 56.400 -0.151 0.000 0.799 171 E CB -0.472 29.131 29.700 -0.162 0.000 0.752 171 E HN 0.422 nan 8.360 nan 0.000 0.449 172 L N 1.246 122.503 121.223 0.058 0.000 2.021 172 L HA -0.226 4.115 4.340 0.001 0.000 0.215 172 L C 2.277 179.146 176.870 -0.002 0.000 1.074 172 L CA 1.600 56.408 54.840 -0.053 0.000 0.760 172 L CB -0.473 41.505 42.059 -0.135 0.000 0.889 172 L HN -0.022 nan 8.230 nan 0.000 0.433 173 V N -0.742 119.208 119.914 0.061 0.000 2.427 173 V HA -0.278 3.843 4.120 0.001 0.000 0.248 173 V C 2.257 178.462 176.094 0.185 0.000 1.051 173 V CA 1.959 64.307 62.300 0.079 0.000 1.048 173 V CB -0.679 31.187 31.823 0.071 0.000 0.666 173 V HN 0.644 nan 8.190 nan 0.000 0.456 174 F N 1.613 121.668 119.950 0.175 0.000 2.259 174 F HA 0.105 4.632 4.527 0.001 0.000 0.298 174 F C 2.067 178.026 175.800 0.264 0.000 1.088 174 F CA 1.380 59.528 58.000 0.247 0.000 1.358 174 F CB -0.739 38.482 39.000 0.369 0.000 1.040 174 F HN 0.112 nan 8.300 nan 0.000 0.505 175 G N 0.367 109.262 108.800 0.157 0.000 2.446 175 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 175 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 175 G C 1.843 176.627 174.900 -0.192 0.000 1.168 175 G CA 0.950 46.059 45.100 0.014 0.000 0.771 175 G HN 0.599 nan 8.290 nan 0.000 0.551 176 A N 0.719 123.452 122.820 -0.144 0.000 1.902 176 A HA 0.011 4.332 4.320 0.001 0.000 0.217 176 A C 2.304 179.894 177.584 0.009 0.000 1.181 176 A CA 1.954 53.916 52.037 -0.126 0.000 0.623 176 A CB -0.338 18.619 19.000 -0.071 0.000 0.818 176 A HN 0.386 nan 8.150 nan 0.000 0.443 177 K N -1.139 119.301 120.400 0.068 0.000 2.211 177 K HA -0.135 4.186 4.320 0.001 0.000 0.203 177 K C 2.276 178.949 176.600 0.122 0.000 1.050 177 K CA 1.416 57.858 56.287 0.259 0.000 0.945 177 K CB -0.035 32.662 32.500 0.329 0.000 0.732 177 K HN 0.459 nan 8.250 nan 0.000 0.451 178 Q N 0.558 120.255 119.800 -0.172 0.000 2.089 178 Q HA 0.065 4.406 4.340 0.001 0.000 0.195 178 Q C 1.918 177.779 176.000 -0.232 0.000 0.963 178 Q CA 1.403 56.998 55.803 -0.346 0.000 0.834 178 Q CB -0.207 28.194 28.738 -0.562 0.000 0.906 178 Q HN 0.254 nan 8.270 nan 0.000 0.452 179 A N -0.195 122.476 122.820 -0.249 0.000 1.971 179 A HA -0.237 4.084 4.320 0.001 0.000 0.222 179 A C 1.819 179.450 177.584 0.077 0.000 1.182 179 A CA 1.920 53.736 52.037 -0.369 0.000 0.649 179 A CB -1.126 17.273 19.000 -1.003 0.000 0.818 179 A HN 0.717 nan 8.150 nan 0.000 0.458 180 W N 0.077 121.393 121.300 0.026 0.000 2.526 180 W HA 0.041 4.701 4.660 0.001 0.000 0.294 180 W C 2.295 178.763 176.519 -0.086 0.000 1.181 180 W CA 0.951 58.340 57.345 0.074 0.000 1.373 180 W CB -0.728 28.774 29.460 0.071 0.000 1.112 180 W HN 0.338 nan 8.180 nan 0.000 0.545 181 R N 0.516 120.853 120.500 -0.271 0.000 2.140 181 R HA -0.256 4.085 4.340 0.001 0.000 0.250 181 R C 1.520 177.616 176.300 -0.339 0.000 1.150 181 R CA 2.189 57.889 56.100 -0.666 0.000 0.966 181 R CB -0.631 28.951 30.300 -1.196 0.000 0.869 181 R HN 0.116 nan 8.270 nan 0.000 0.445 182 N N -0.047 118.534 118.700 -0.197 0.000 2.467 182 N HA 0.017 4.758 4.740 0.001 0.000 0.184 182 N C -0.457 175.015 175.510 -0.064 0.000 1.106 182 N CA 0.766 53.739 53.050 -0.130 0.000 0.892 182 N CB 0.409 38.822 38.487 -0.123 0.000 0.969 182 N HN 0.210 nan 8.380 nan 0.000 0.454 183 A N 1.950 124.787 122.820 0.028 0.000 2.457 183 A HA 0.283 4.603 4.320 0.001 0.000 0.298 183 A C -1.360 176.234 177.584 0.017 0.000 1.288 183 A CA -1.011 51.063 52.037 0.062 0.000 0.956 183 A CB 0.413 19.518 19.000 0.175 0.000 1.135 183 A HN 0.005 nan 8.150 nan 0.000 0.535 184 P HA -0.038 nan 4.420 nan 0.000 0.229 184 P C 0.976 178.249 177.300 -0.045 0.000 1.160 184 P CA 0.771 63.841 63.100 -0.049 0.000 0.777 184 P CB 0.188 31.817 31.700 -0.119 0.000 0.814 185 R N -1.485 118.962 120.500 -0.089 0.000 2.313 185 R HA 0.114 4.454 4.340 0.001 0.000 0.199 185 R C 0.304 176.632 176.300 0.046 0.000 0.958 185 R CA -0.076 55.985 56.100 -0.065 0.000 1.047 185 R CB -0.655 29.447 30.300 -0.330 0.000 0.955 185 R HN 0.176 nan 8.270 nan 0.000 0.481 186 C N 0.617 119.941 119.300 0.040 0.000 2.303 186 C HA 0.195 4.656 4.460 0.001 0.000 0.341 186 C C 1.922 176.924 174.990 0.021 0.000 1.244 186 C CA -0.626 58.448 59.018 0.093 0.000 1.765 186 C CB 0.488 28.359 27.740 0.217 0.000 2.379 186 C HN 0.278 nan 8.230 nan 0.000 0.530 187 V N 5.934 125.838 119.914 -0.017 0.000 3.306 187 V HA 0.174 4.295 4.120 0.001 0.000 0.264 187 V C 1.829 178.023 176.094 0.167 0.000 1.149 187 V CA 2.150 64.381 62.300 -0.115 0.000 1.143 187 V CB -0.066 31.682 31.823 -0.124 0.000 0.767 187 V HN 1.078 nan 8.190 nan 0.000 0.476 188 G N -0.843 108.070 108.800 0.188 0.000 3.337 188 G HA2 0.052 4.013 3.960 0.001 0.000 0.246 188 G HA3 0.052 4.013 3.960 0.001 0.000 0.246 188 G C 1.247 176.217 174.900 0.118 0.000 1.131 188 G CA -0.338 44.876 45.100 0.189 0.000 0.773 188 G HN 0.422 nan 8.290 nan 0.000 0.544 189 R N -0.281 120.189 120.500 -0.049 0.000 2.339 189 R HA 0.089 4.430 4.340 0.001 0.000 0.199 189 R C 1.987 177.918 176.300 -0.615 0.000 1.018 189 R CA -0.063 55.708 56.100 -0.548 0.000 1.036 189 R CB -0.132 29.776 30.300 -0.652 0.000 0.899 189 R HN 0.364 nan 8.270 nan 0.000 0.473 190 I N 1.285 121.677 120.570 -0.298 0.000 2.315 190 I HA -0.291 3.880 4.170 0.001 0.000 0.251 190 I C 1.691 177.738 176.117 -0.117 0.000 1.125 190 I CA 1.677 62.937 61.300 -0.067 0.000 1.392 190 I CB 0.048 38.095 38.000 0.078 0.000 1.065 190 I HN 0.094 nan 8.210 nan 0.000 0.424 191 Q N 0.042 119.739 119.800 -0.171 0.000 2.482 191 Q HA -0.107 4.234 4.340 0.001 0.000 0.209 191 Q C 1.701 177.412 176.000 -0.482 0.000 0.961 191 Q CA 0.628 56.337 55.803 -0.155 0.000 0.945 191 Q CB -0.475 28.335 28.738 0.120 0.000 1.012 191 Q HN 0.841 nan 8.270 nan 0.000 0.515 192 W N -0.662 120.079 121.300 -0.930 0.000 2.465 192 W HA 0.033 4.694 4.660 0.001 0.000 0.268 192 W C 1.056 177.341 176.519 -0.389 0.000 1.242 192 W CA 0.850 57.421 57.345 -1.289 0.000 1.248 192 W CB -0.864 27.909 29.460 -1.144 0.000 1.118 192 W HN 0.064 nan 8.180 nan 0.000 0.587 193 G N 1.300 109.492 108.800 -1.013 0.000 2.920 193 G HA2 -0.133 3.828 3.960 0.001 0.000 0.208 193 G HA3 -0.133 3.828 3.960 0.001 0.000 0.208 193 G C 0.586 175.290 174.900 -0.326 0.000 1.159 193 G CA -0.005 44.517 45.100 -0.964 0.000 0.784 193 G HN 0.182 nan 8.290 nan 0.000 0.535 194 K N 0.071 120.399 120.400 -0.120 0.000 2.624 194 K HA 0.549 4.870 4.320 0.001 0.000 0.200 194 K C -1.561 175.151 176.600 0.187 0.000 1.036 194 K CA -0.689 55.616 56.287 0.030 0.000 1.029 194 K CB 0.464 32.988 32.500 0.040 0.000 1.317 194 K HN 0.007 nan 8.250 nan 0.000 0.555 195 L N 2.569 123.883 121.223 0.151 0.000 2.441 195 L HA 0.452 4.793 4.340 0.001 0.000 0.270 195 L C -1.240 175.630 176.870 0.001 0.000 0.973 195 L CA -0.395 54.533 54.840 0.146 0.000 0.842 195 L CB 1.896 44.105 42.059 0.250 0.000 1.239 195 L HN 0.515 nan 8.230 nan 0.000 0.406 196 Q N 2.886 122.647 119.800 -0.065 0.000 2.313 196 Q HA 0.514 4.855 4.340 0.001 0.000 0.266 196 Q C -1.475 174.208 176.000 -0.529 0.000 0.989 196 Q CA 0.236 55.845 55.803 -0.324 0.000 0.890 196 Q CB 1.152 29.662 28.738 -0.381 0.000 1.200 196 Q HN 0.528 nan 8.270 nan 0.000 0.396 197 V N 6.349 125.897 119.914 -0.609 0.000 2.380 197 V HA 0.363 4.483 4.120 0.001 0.000 0.286 197 V C -1.072 174.685 176.094 -0.562 0.000 1.015 197 V CA -0.632 61.386 62.300 -0.469 0.000 0.834 197 V CB 0.508 32.201 31.823 -0.218 0.000 1.009 197 V HN 0.642 nan 8.190 nan 0.000 0.428 198 F N 2.629 122.489 119.950 -0.150 0.000 2.404 198 F HA 0.367 4.895 4.527 0.001 0.000 0.358 198 F C 0.682 176.360 175.800 -0.205 0.000 1.120 198 F CA -0.953 56.953 58.000 -0.157 0.000 1.144 198 F CB 0.676 39.596 39.000 -0.132 0.000 1.133 198 F HN 0.401 nan 8.300 nan 0.000 0.495 199 D N 3.289 123.691 120.400 0.003 0.000 2.352 199 D HA 0.353 4.994 4.640 0.001 0.000 0.245 199 D C 0.055 176.245 176.300 -0.183 0.000 1.224 199 D CA 0.094 54.034 54.000 -0.101 0.000 0.879 199 D CB 0.974 41.741 40.800 -0.054 0.000 1.057 199 D HN 0.620 nan 8.370 nan 0.000 0.491 200 A N 4.664 127.214 122.820 -0.450 0.000 2.793 200 A HA 0.185 4.506 4.320 0.001 0.000 0.301 200 A C 1.419 178.701 177.584 -0.504 0.000 1.172 200 A CA -0.440 51.066 52.037 -0.886 0.000 0.973 200 A CB 0.057 17.987 19.000 -1.783 0.000 1.164 200 A HN 0.541 nan 8.150 nan 0.000 0.542 201 R N 0.886 121.242 120.500 -0.239 0.000 2.299 201 R HA -0.006 4.335 4.340 0.001 0.000 0.197 201 R C -0.138 176.119 176.300 -0.072 0.000 0.971 201 R CA 0.783 56.811 56.100 -0.119 0.000 1.030 201 R CB 0.160 30.450 30.300 -0.017 0.000 0.932 201 R HN 0.636 nan 8.270 nan 0.000 0.477 202 D N 0.516 120.894 120.400 -0.037 0.000 2.639 202 D HA 0.023 4.663 4.640 0.001 0.000 0.233 202 D C -0.931 175.431 176.300 0.104 0.000 1.161 202 D CA -0.296 53.728 54.000 0.040 0.000 1.003 202 D CB 0.139 40.978 40.800 0.065 0.000 1.034 202 D HN -0.053 nan 8.370 nan 0.000 0.514 203 C N 1.806 121.136 119.300 0.050 0.000 2.431 203 C HA 0.558 5.019 4.460 0.001 0.000 0.321 203 C C 0.917 176.016 174.990 0.182 0.000 1.202 203 C CA -0.221 58.876 59.018 0.132 0.000 1.398 203 C CB 0.965 28.737 27.740 0.054 0.000 2.047 203 C HN 0.562 nan 8.230 nan 0.000 0.465 204 S N 2.127 117.989 115.700 0.270 0.000 2.666 204 S HA 0.331 4.802 4.470 0.001 0.000 0.239 204 S C 0.027 174.803 174.600 0.294 0.000 1.031 204 S CA 0.135 58.534 58.200 0.332 0.000 1.015 204 S CB -0.109 63.214 63.200 0.204 0.000 0.981 204 S HN 1.325 nan 8.310 nan 0.000 0.547 205 S N -0.099 115.773 115.700 0.286 0.000 2.541 205 S HA 0.812 5.283 4.470 0.001 0.000 0.271 205 S C 0.896 175.617 174.600 0.202 0.000 1.133 205 S CA -0.324 57.995 58.200 0.198 0.000 0.876 205 S CB 1.259 64.546 63.200 0.145 0.000 1.105 205 S HN 0.425 nan 8.310 nan 0.000 0.470 206 A N 2.069 124.991 122.820 0.171 0.000 1.884 206 A HA -0.195 4.125 4.320 0.001 0.000 0.219 206 A C 2.205 179.851 177.584 0.103 0.000 1.197 206 A CA 2.119 54.273 52.037 0.195 0.000 0.637 206 A CB -1.249 17.928 19.000 0.295 0.000 0.827 206 A HN 0.842 nan 8.150 nan 0.000 0.450 207 Q N -0.451 119.442 119.800 0.154 0.000 2.103 207 Q HA -0.271 4.070 4.340 0.001 0.000 0.213 207 Q C 2.002 177.984 176.000 -0.030 0.000 1.008 207 Q CA 2.396 58.194 55.803 -0.009 0.000 0.879 207 Q CB -0.429 28.375 28.738 0.110 0.000 0.946 207 Q HN 0.846 nan 8.270 nan 0.000 0.413 208 E N -0.552 119.696 120.200 0.080 0.000 2.072 208 E HA -0.138 4.213 4.350 0.001 0.000 0.191 208 E C 2.179 178.938 176.600 0.266 0.000 0.985 208 E CA 1.053 57.537 56.400 0.139 0.000 0.801 208 E CB -0.150 29.692 29.700 0.236 0.000 0.750 208 E HN 0.408 nan 8.360 nan 0.000 0.452 209 M N 0.168 119.918 119.600 0.250 0.000 2.106 209 M HA -0.192 4.289 4.480 0.001 0.000 0.259 209 M C 2.279 178.680 176.300 0.169 0.000 1.068 209 M CA 1.397 56.843 55.300 0.243 0.000 1.100 209 M CB -0.563 31.932 32.600 -0.174 0.000 1.351 209 M HN 0.092 nan 8.290 nan 0.000 0.404 210 F N 1.695 121.481 119.950 -0.272 0.000 2.065 210 F HA -0.237 4.291 4.527 0.001 0.000 0.298 210 F C 2.387 178.076 175.800 -0.185 0.000 1.112 210 F CA 2.138 59.895 58.000 -0.405 0.000 1.212 210 F CB -0.964 37.421 39.000 -1.024 0.000 0.975 210 F HN 0.055 nan 8.300 nan 0.000 0.476 211 T N -0.324 114.033 114.554 -0.330 0.000 2.684 211 T HA -0.248 4.103 4.350 0.001 0.000 0.267 211 T C 1.740 176.265 174.700 -0.291 0.000 1.036 211 T CA 1.975 63.839 62.100 -0.393 0.000 1.148 211 T CB -0.726 67.954 68.868 -0.313 0.000 0.863 211 T HN 0.305 nan 8.240 nan 0.000 0.436 212 Y N 0.930 121.162 120.300 -0.112 0.000 2.128 212 Y HA -0.037 4.514 4.550 0.001 0.000 0.284 212 Y C 2.269 178.119 175.900 -0.082 0.000 1.154 212 Y CA 0.662 58.708 58.100 -0.089 0.000 1.149 212 Y CB -0.568 37.919 38.460 0.045 0.000 0.976 212 Y HN 0.182 nan 8.280 nan 0.000 0.505 213 I N -1.347 119.329 120.570 0.176 0.000 2.208 213 I HA -0.397 3.774 4.170 0.001 0.000 0.245 213 I C 2.276 178.357 176.117 -0.060 0.000 1.097 213 I CA 1.219 62.563 61.300 0.073 0.000 1.363 213 I CB -0.458 37.602 38.000 0.099 0.000 1.051 213 I HN 0.315 nan 8.210 nan 0.000 0.413 214 C N 0.583 119.735 119.300 -0.247 0.000 2.453 214 C HA -0.122 4.339 4.460 0.001 0.000 0.277 214 C C 2.591 177.485 174.990 -0.159 0.000 1.262 214 C CA 0.656 59.512 59.018 -0.270 0.000 1.718 214 C CB -1.452 25.993 27.740 -0.491 0.000 2.031 214 C HN 0.554 nan 8.230 nan 0.000 0.480 215 N N 0.307 118.890 118.700 -0.195 0.000 2.104 215 N HA -0.180 4.561 4.740 0.001 0.000 0.190 215 N C 1.423 176.853 175.510 -0.134 0.000 1.024 215 N CA 1.761 54.690 53.050 -0.202 0.000 0.853 215 N CB -0.951 37.341 38.487 -0.325 0.000 1.008 215 N HN 0.773 nan 8.380 nan 0.000 0.424 216 H N 0.670 119.608 119.070 -0.220 0.000 2.290 216 H HA -0.007 4.550 4.556 0.001 0.000 0.298 216 H C 2.180 177.557 175.328 0.081 0.000 1.087 216 H CA 1.693 57.707 56.048 -0.057 0.000 1.291 216 H CB -0.121 29.651 29.762 0.017 0.000 1.369 216 H HN 0.093 nan 8.280 nan 0.000 0.492 217 I N 0.879 121.610 120.570 0.268 0.000 2.091 217 I HA -0.353 3.818 4.170 0.001 0.000 0.239 217 I C 2.403 178.587 176.117 0.112 0.000 1.061 217 I CA 2.034 63.439 61.300 0.175 0.000 1.317 217 I CB -0.350 37.688 38.000 0.063 0.000 1.031 217 I HN 0.391 nan 8.210 nan 0.000 0.401 218 K N -0.135 120.299 120.400 0.056 0.000 2.074 218 K HA -0.277 4.044 4.320 0.001 0.000 0.209 218 K C 2.178 178.822 176.600 0.074 0.000 1.048 218 K CA 2.075 58.385 56.287 0.038 0.000 0.926 218 K CB -0.616 31.888 32.500 0.007 0.000 0.713 218 K HN 0.317 nan 8.250 nan 0.000 0.444 219 Y N 1.438 121.738 120.300 -0.000 0.000 2.133 219 Y HA -0.169 4.382 4.550 0.001 0.000 0.287 219 Y C 2.392 178.328 175.900 0.060 0.000 1.134 219 Y CA 1.497 59.624 58.100 0.044 0.000 1.133 219 Y CB -0.418 38.112 38.460 0.116 0.000 0.987 219 Y HN 0.041 nan 8.280 nan 0.000 0.502 220 A N -1.099 121.792 122.820 0.119 0.000 2.015 220 A HA -0.109 4.212 4.320 0.001 0.000 0.219 220 A C 2.137 179.727 177.584 0.010 0.000 1.163 220 A CA 2.021 54.090 52.037 0.054 0.000 0.646 220 A CB -1.077 18.014 19.000 0.152 0.000 0.806 220 A HN 0.528 nan 8.150 nan 0.000 0.448 221 T N -0.572 113.994 114.554 0.020 0.000 2.894 221 T HA -0.025 4.326 4.350 0.001 0.000 0.258 221 T C 0.952 175.633 174.700 -0.033 0.000 1.043 221 T CA 0.636 62.749 62.100 0.022 0.000 1.141 221 T CB -0.418 68.472 68.868 0.037 0.000 0.873 221 T HN 0.754 nan 8.240 nan 0.000 0.449 222 N N 0.699 119.353 118.700 -0.076 0.000 2.699 222 N HA -0.317 4.424 4.740 0.001 0.000 0.256 222 N C 0.247 175.716 175.510 -0.068 0.000 0.993 222 N CA 0.436 53.423 53.050 -0.106 0.000 0.759 222 N CB -0.370 38.001 38.487 -0.193 0.000 0.906 222 N HN 0.256 nan 8.380 nan 0.000 0.541 223 R N -2.022 118.451 120.500 -0.045 0.000 3.922 223 R HA -0.220 4.120 4.340 0.001 0.000 0.447 223 R C 1.084 177.356 176.300 -0.046 0.000 1.035 223 R CA 2.263 58.340 56.100 -0.040 0.000 1.289 223 R CB -1.683 28.593 30.300 -0.040 0.000 1.906 223 R HN 0.997 nan 8.270 nan 0.000 0.540 224 G N -1.362 107.411 108.800 -0.045 0.000 2.425 224 G HA2 -0.223 3.738 3.960 0.001 0.000 0.177 224 G HA3 -0.223 3.738 3.960 0.001 0.000 0.177 224 G C -0.178 174.690 174.900 -0.053 0.000 0.999 224 G CA -0.043 45.027 45.100 -0.051 0.000 0.723 224 G HN 0.321 nan 8.290 nan 0.000 0.491 225 N N 1.166 119.829 118.700 -0.062 0.000 3.034 225 N HA 0.523 5.264 4.740 0.001 0.000 0.265 225 N C 0.301 175.773 175.510 -0.063 0.000 1.166 225 N CA -0.506 52.495 53.050 -0.081 0.000 1.081 225 N CB 0.057 38.494 38.487 -0.084 0.000 1.378 225 N HN 0.164 nan 8.380 nan 0.000 0.520 226 L N 1.988 123.203 121.223 -0.014 0.000 2.514 226 L HA 0.073 4.414 4.340 0.001 0.000 0.280 226 L C 0.483 177.459 176.870 0.176 0.000 1.223 226 L CA 1.050 55.957 54.840 0.111 0.000 0.864 226 L CB 0.283 42.512 42.059 0.283 0.000 1.118 226 L HN 0.380 nan 8.230 nan 0.000 0.494 227 R N 1.705 122.299 120.500 0.157 0.000 2.532 227 R HA 0.420 4.761 4.340 0.001 0.000 0.297 227 R C -0.626 175.800 176.300 0.210 0.000 0.984 227 R CA -0.732 55.483 56.100 0.191 0.000 0.884 227 R CB 1.603 31.872 30.300 -0.052 0.000 1.182 227 R HN 0.578 nan 8.270 nan 0.000 0.442 228 S N 1.481 117.315 115.700 0.224 0.000 2.558 228 S HA 0.297 4.768 4.470 0.001 0.000 0.293 228 S C -0.067 174.578 174.600 0.075 0.000 1.292 228 S CA -0.079 58.155 58.200 0.057 0.000 1.063 228 S CB 0.867 64.051 63.200 -0.026 0.000 0.831 228 S HN 0.706 nan 8.310 nan 0.000 0.499 229 A N 2.558 125.385 122.820 0.012 0.000 2.574 229 A HA 0.789 5.110 4.320 0.001 0.000 0.297 229 A C -1.121 176.502 177.584 0.065 0.000 1.062 229 A CA -0.665 51.330 52.037 -0.070 0.000 0.686 229 A CB 1.187 20.079 19.000 -0.179 0.000 1.285 229 A HN 0.796 nan 8.150 nan 0.000 0.403 230 I N 0.647 121.256 120.570 0.065 0.000 2.647 230 I HA 0.673 4.844 4.170 0.001 0.000 0.295 230 I C -0.895 175.387 176.117 0.276 0.000 1.078 230 I CA -0.183 61.279 61.300 0.269 0.000 1.048 230 I CB 2.425 40.516 38.000 0.152 0.000 1.239 230 I HN 0.598 nan 8.210 nan 0.000 0.421 231 T N 6.213 120.954 114.554 0.312 0.000 2.786 231 T HA 0.414 4.764 4.350 0.001 0.000 0.283 231 T C -0.734 173.829 174.700 -0.230 0.000 0.992 231 T CA -0.353 61.775 62.100 0.046 0.000 0.954 231 T CB 1.420 70.286 68.868 -0.003 0.000 0.934 231 T HN 0.256 nan 8.240 nan 0.000 0.440 232 V N 5.376 125.097 119.914 -0.321 0.000 2.304 232 V HA 0.408 4.529 4.120 0.001 0.000 0.269 232 V C -0.152 175.723 176.094 -0.365 0.000 1.036 232 V CA -0.783 61.348 62.300 -0.281 0.000 0.840 232 V CB -0.585 31.047 31.823 -0.318 0.000 1.036 232 V HN 0.717 nan 8.190 nan 0.000 0.466 233 F N 5.529 125.421 119.950 -0.096 0.000 2.373 233 F HA 0.406 4.934 4.527 0.001 0.000 0.302 233 F C -1.711 174.012 175.800 -0.128 0.000 1.247 233 F CA -2.062 55.804 58.000 -0.224 0.000 1.169 233 F CB -0.043 38.815 39.000 -0.238 0.000 1.309 233 F HN 0.281 nan 8.300 nan 0.000 0.537 234 P HA 0.055 nan 4.420 nan 0.000 0.271 234 P C -1.096 176.222 177.300 0.030 0.000 1.216 234 P CA -0.438 62.596 63.100 -0.111 0.000 0.776 234 P CB 0.330 31.799 31.700 -0.385 0.000 0.881 235 Q N 3.570 123.320 119.800 -0.083 0.000 2.479 235 Q HA 0.076 4.416 4.340 0.001 0.000 0.267 235 Q C -0.118 175.813 176.000 -0.114 0.000 1.071 235 Q CA -0.285 55.279 55.803 -0.398 0.000 0.935 235 Q CB 0.356 28.590 28.738 -0.840 0.000 1.295 235 Q HN 0.325 nan 8.270 nan 0.000 0.476 236 R N 0.323 120.742 120.500 -0.135 0.000 2.505 236 R HA 0.104 4.445 4.340 0.001 0.000 0.274 236 R C -0.523 175.728 176.300 -0.082 0.000 0.955 236 R CA 0.961 57.019 56.100 -0.070 0.000 1.109 236 R CB -0.430 29.812 30.300 -0.096 0.000 0.890 236 R HN 0.729 nan 8.270 nan 0.000 0.415 237 A N 4.598 127.403 122.820 -0.024 0.000 2.398 237 A HA 0.480 4.801 4.320 0.001 0.000 0.301 237 A C -1.790 175.788 177.584 -0.011 0.000 1.041 237 A CA -1.492 50.534 52.037 -0.018 0.000 0.711 237 A CB 1.695 20.708 19.000 0.023 0.000 1.240 237 A HN 0.386 nan 8.150 nan 0.000 0.420 238 P HA -0.222 nan 4.420 nan 0.000 0.219 238 P C 1.721 179.020 177.300 -0.002 0.000 1.161 238 P CA 2.468 65.564 63.100 -0.007 0.000 0.909 238 P CB 0.155 31.853 31.700 -0.003 0.000 0.793 239 G N -0.813 107.989 108.800 0.004 0.000 2.470 239 G HA2 -0.149 3.812 3.960 0.001 0.000 0.220 239 G HA3 -0.149 3.812 3.960 0.001 0.000 0.220 239 G C 0.677 175.577 174.900 -0.001 0.000 1.121 239 G CA 0.754 45.857 45.100 0.004 0.000 0.766 239 G HN 0.451 nan 8.290 nan 0.000 0.553 240 R N -2.422 118.076 120.500 -0.004 0.000 2.752 240 R HA 0.608 4.949 4.340 0.001 0.000 0.271 240 R C 0.260 176.546 176.300 -0.024 0.000 1.026 240 R CA -0.285 55.806 56.100 -0.015 0.000 0.901 240 R CB 0.051 30.340 30.300 -0.019 0.000 1.243 240 R HN 0.066 nan 8.270 nan 0.000 0.463 241 G N 0.168 108.942 108.800 -0.044 0.000 2.732 241 G HA2 0.185 4.146 3.960 0.001 0.000 0.244 241 G HA3 0.185 4.146 3.960 0.001 0.000 0.244 241 G C -0.899 173.964 174.900 -0.062 0.000 1.226 241 G CA -0.214 44.857 45.100 -0.049 0.000 0.860 241 G HN 0.580 nan 8.290 nan 0.000 0.583 242 D N -0.505 119.881 120.400 -0.024 0.000 2.193 242 D HA 0.318 4.959 4.640 0.001 0.000 0.249 242 D C -0.063 176.234 176.300 -0.005 0.000 1.034 242 D CA -0.147 53.870 54.000 0.028 0.000 0.902 242 D CB 1.133 41.978 40.800 0.075 0.000 1.182 242 D HN 0.138 nan 8.370 nan 0.000 0.436 243 F N 1.968 121.941 119.950 0.037 0.000 2.543 243 F HA 0.170 4.697 4.527 0.001 0.000 0.375 243 F C 1.262 177.087 175.800 0.042 0.000 1.075 243 F CA 0.354 58.363 58.000 0.016 0.000 1.225 243 F CB 0.453 39.456 39.000 0.005 0.000 1.099 243 F HN -0.167 nan 8.300 nan 0.000 0.561 244 R N 4.180 124.808 120.500 0.212 0.000 2.584 244 R HA 0.468 4.808 4.340 0.001 0.000 0.276 244 R C -1.173 175.269 176.300 0.238 0.000 1.046 244 R CA -0.864 55.373 56.100 0.229 0.000 0.906 244 R CB 2.139 32.611 30.300 0.285 0.000 1.215 244 R HN 0.598 nan 8.270 nan 0.000 0.449 245 I N 1.972 122.670 120.570 0.214 0.000 2.315 245 I HA 0.147 4.318 4.170 0.001 0.000 0.291 245 I C 0.681 177.022 176.117 0.373 0.000 1.006 245 I CA -0.426 61.010 61.300 0.227 0.000 1.265 245 I CB 0.949 39.025 38.000 0.126 0.000 1.387 245 I HN 0.517 nan 8.210 nan 0.000 0.475 246 W N 3.624 124.978 121.300 0.090 0.000 2.402 246 W HA -0.069 4.592 4.660 0.002 0.000 0.286 246 W C 1.018 177.639 176.519 0.170 0.000 1.221 246 W CA 0.155 57.608 57.345 0.181 0.000 1.257 246 W CB -0.794 28.738 29.460 0.119 0.000 1.120 246 W HN 0.423 nan 8.180 nan 0.000 0.551 247 N N -0.165 118.700 118.700 0.275 0.000 2.441 247 N HA -0.011 4.730 4.740 0.001 0.000 0.251 247 N C 1.394 176.976 175.510 0.119 0.000 1.242 247 N CA 0.904 54.041 53.050 0.144 0.000 0.898 247 N CB 0.840 39.358 38.487 0.051 0.000 1.100 247 N HN -0.086 nan 8.380 nan 0.000 0.443 248 S N 0.797 116.555 115.700 0.096 0.000 2.446 248 S HA 0.034 4.505 4.470 0.001 0.000 0.225 248 S C 0.290 174.899 174.600 0.016 0.000 1.016 248 S CA 0.502 58.752 58.200 0.084 0.000 0.943 248 S CB 0.163 63.435 63.200 0.121 0.000 0.786 248 S HN 0.624 nan 8.310 nan 0.000 0.508 249 Q N -0.513 119.279 119.800 -0.013 0.000 2.423 249 Q HA 0.503 4.844 4.340 0.001 0.000 0.278 249 Q C 0.188 176.118 176.000 -0.118 0.000 1.097 249 Q CA -0.566 55.190 55.803 -0.077 0.000 0.809 249 Q CB 1.993 30.711 28.738 -0.034 0.000 1.391 249 Q HN 0.138 nan 8.270 nan 0.000 0.428 250 L N 0.185 121.316 121.223 -0.153 0.000 2.191 250 L HA -0.014 4.327 4.340 0.001 0.000 0.212 250 L C 0.284 177.030 176.870 -0.207 0.000 1.103 250 L CA 0.819 55.571 54.840 -0.145 0.000 0.769 250 L CB 0.133 42.105 42.059 -0.145 0.000 0.908 250 L HN 0.274 nan 8.230 nan 0.000 0.438 251 V N -0.054 119.659 119.914 -0.335 0.000 2.525 251 V HA 0.570 4.691 4.120 0.001 0.000 0.299 251 V C -0.487 175.066 176.094 -0.901 0.000 1.034 251 V CA -0.798 61.126 62.300 -0.625 0.000 0.863 251 V CB 1.912 33.263 31.823 -0.786 0.000 0.999 251 V HN 0.075 nan 8.190 nan 0.000 0.423 252 R N 2.214 122.265 120.500 -0.748 0.000 2.643 252 R HA 0.527 4.867 4.340 0.001 0.000 0.269 252 R C -1.692 174.382 176.300 -0.376 0.000 1.037 252 R CA -0.764 55.062 56.100 -0.457 0.000 0.894 252 R CB 2.095 32.303 30.300 -0.153 0.000 1.238 252 R HN 0.624 nan 8.270 nan 0.000 0.459 253 Y N 0.070 120.369 120.300 -0.002 0.000 2.326 253 Y HA 0.626 5.176 4.550 0.001 0.000 0.324 253 Y C 1.013 176.884 175.900 -0.048 0.000 1.291 253 Y CA -0.319 57.788 58.100 0.013 0.000 1.348 253 Y CB 0.995 39.528 38.460 0.122 0.000 1.294 253 Y HN 0.684 nan 8.280 nan 0.000 0.525 254 A N 0.247 123.117 122.820 0.084 0.000 2.256 254 A HA 0.740 5.061 4.320 0.001 0.000 0.318 254 A C 0.095 177.465 177.584 -0.355 0.000 1.103 254 A CA -0.208 51.719 52.037 -0.182 0.000 0.860 254 A CB 0.214 19.070 19.000 -0.241 0.000 1.182 254 A HN 0.888 nan 8.150 nan 0.000 0.501 255 G N 0.018 108.581 108.800 -0.396 0.000 2.603 255 G HA2 0.538 4.499 3.960 0.001 0.000 0.324 255 G HA3 0.538 4.499 3.960 0.001 0.000 0.324 255 G C -1.194 173.555 174.900 -0.250 0.000 1.178 255 G CA -0.125 44.809 45.100 -0.278 0.000 1.023 255 G HN 0.434 nan 8.290 nan 0.000 0.482 256 Y N 1.714 122.023 120.300 0.016 0.000 2.341 256 Y HA 0.417 4.968 4.550 0.001 0.000 0.340 256 Y C 1.164 177.062 175.900 -0.004 0.000 0.997 256 Y CA -0.921 57.188 58.100 0.015 0.000 1.149 256 Y CB 1.149 39.615 38.460 0.009 0.000 1.171 256 Y HN 0.295 nan 8.280 nan 0.000 0.494 257 R N 2.913 123.502 120.500 0.148 0.000 2.490 257 R HA 0.228 4.569 4.340 0.001 0.000 0.280 257 R C -0.348 175.992 176.300 0.065 0.000 1.077 257 R CA -0.522 55.623 56.100 0.076 0.000 1.065 257 R CB 0.653 30.984 30.300 0.051 0.000 1.003 257 R HN 0.622 nan 8.270 nan 0.000 0.470 258 Q N 1.836 121.660 119.800 0.039 0.000 2.297 258 Q HA 0.120 4.460 4.340 0.001 0.000 0.268 258 Q C 0.965 176.971 176.000 0.010 0.000 1.045 258 Q CA -0.801 55.014 55.803 0.020 0.000 0.861 258 Q CB 1.263 30.009 28.738 0.013 0.000 1.344 258 Q HN 0.494 nan 8.270 nan 0.000 0.452 259 Q N 1.319 121.119 119.800 0.000 0.000 2.105 259 Q HA -0.233 4.108 4.340 0.001 0.000 0.217 259 Q C 0.673 176.674 176.000 0.001 0.000 1.029 259 Q CA 2.249 58.050 55.803 -0.002 0.000 0.899 259 Q CB -0.377 28.356 28.738 -0.008 0.000 1.000 259 Q HN 0.759 nan 8.270 nan 0.000 0.414 260 D N -0.721 119.679 120.400 0.001 0.000 2.355 260 D HA 0.059 4.700 4.640 0.001 0.000 0.253 260 D C 1.211 177.515 176.300 0.005 0.000 1.187 260 D CA 0.817 54.818 54.000 0.002 0.000 0.900 260 D CB -0.502 40.298 40.800 -0.000 0.000 0.915 260 D HN 0.468 nan 8.370 nan 0.000 0.516 261 G N 1.191 109.996 108.800 0.008 0.000 2.300 261 G HA2 -0.396 3.565 3.960 0.001 0.000 0.267 261 G HA3 -0.396 3.565 3.960 0.001 0.000 0.267 261 G C 0.562 175.469 174.900 0.011 0.000 0.980 261 G CA 0.845 45.951 45.100 0.011 0.000 0.635 261 G HN 0.598 nan 8.290 nan 0.000 0.552 262 S N -0.073 115.632 115.700 0.009 0.000 2.546 262 S HA 0.391 4.862 4.470 0.001 0.000 0.290 262 S C 0.359 174.966 174.600 0.011 0.000 1.262 262 S CA -0.087 58.117 58.200 0.007 0.000 1.083 262 S CB 2.005 65.208 63.200 0.006 0.000 0.859 262 S HN 0.881 nan 8.310 nan 0.000 0.495 263 V N 4.457 124.372 119.914 0.001 0.000 2.326 263 V HA 0.181 4.302 4.120 0.001 0.000 0.249 263 V C 0.876 176.957 176.094 -0.022 0.000 1.114 263 V CA -0.671 61.626 62.300 -0.004 0.000 1.028 263 V CB -0.778 31.024 31.823 -0.035 0.000 1.170 263 V HN 0.885 nan 8.190 nan 0.000 0.494 264 R N 4.653 125.167 120.500 0.023 0.000 2.638 264 R HA 0.407 4.748 4.340 0.001 0.000 0.268 264 R C 0.881 177.185 176.300 0.005 0.000 1.006 264 R CA 1.487 57.608 56.100 0.035 0.000 1.088 264 R CB -0.186 30.170 30.300 0.093 0.000 0.950 264 R HN 1.132 nan 8.270 nan 0.000 0.419 265 G N 2.457 111.212 108.800 -0.075 0.000 2.525 265 G HA2 -0.284 3.677 3.960 0.001 0.000 0.248 265 G HA3 -0.284 3.677 3.960 0.001 0.000 0.248 265 G C -1.150 173.489 174.900 -0.434 0.000 1.238 265 G CA 0.140 45.133 45.100 -0.180 0.000 0.926 265 G HN 0.865 nan 8.290 nan 0.000 0.574 266 D N 1.254 121.448 120.400 -0.344 0.000 2.313 266 D HA 0.510 5.151 4.640 0.001 0.000 0.239 266 D C -0.999 175.158 176.300 -0.238 0.000 1.142 266 D CA -1.838 51.900 54.000 -0.436 0.000 0.847 266 D CB 1.454 42.289 40.800 0.058 0.000 1.082 266 D HN -0.020 nan 8.370 nan 0.000 0.480 267 P HA -0.051 nan 4.420 nan 0.000 0.218 267 P C 0.878 178.172 177.300 -0.010 0.000 1.149 267 P CA 0.936 63.974 63.100 -0.102 0.000 0.817 267 P CB 0.211 31.856 31.700 -0.091 0.000 0.785 268 A N -0.693 122.142 122.820 0.025 0.000 2.216 268 A HA -0.091 4.230 4.320 0.001 0.000 0.214 268 A C 1.023 178.655 177.584 0.080 0.000 1.160 268 A CA 1.146 53.233 52.037 0.084 0.000 0.725 268 A CB -0.839 18.234 19.000 0.122 0.000 0.784 268 A HN 0.179 nan 8.150 nan 0.000 0.472 269 N N -0.577 118.148 118.700 0.043 0.000 2.571 269 N HA 0.187 4.928 4.740 0.001 0.000 0.298 269 N C 0.453 175.955 175.510 -0.014 0.000 1.671 269 N CA -0.032 53.036 53.050 0.030 0.000 0.900 269 N CB 1.148 39.649 38.487 0.024 0.000 1.365 269 N HN 0.104 nan 8.380 nan 0.000 0.493 270 V N 0.443 120.356 119.914 -0.003 0.000 2.591 270 V HA -0.139 3.982 4.120 0.001 0.000 0.249 270 V C 2.416 178.509 176.094 -0.002 0.000 1.053 270 V CA 1.709 64.002 62.300 -0.012 0.000 1.068 270 V CB 0.007 31.833 31.823 0.006 0.000 0.689 270 V HN 0.437 nan 8.190 nan 0.000 0.462 271 E N 0.351 120.556 120.200 0.008 0.000 2.021 271 E HA -0.217 4.134 4.350 0.001 0.000 0.189 271 E C 2.195 178.745 176.600 -0.084 0.000 0.980 271 E CA 1.568 57.961 56.400 -0.011 0.000 0.803 271 E CB -0.259 29.472 29.700 0.052 0.000 0.766 271 E HN 0.425 nan 8.360 nan 0.000 0.449 272 I N 1.306 121.829 120.570 -0.079 0.000 2.208 272 I HA -0.260 3.911 4.170 0.001 0.000 0.245 272 I C 2.107 178.178 176.117 -0.077 0.000 1.097 272 I CA 1.784 63.015 61.300 -0.115 0.000 1.363 272 I CB -0.344 37.627 38.000 -0.048 0.000 1.051 272 I HN 0.197 nan 8.210 nan 0.000 0.413 273 T N 0.148 114.671 114.554 -0.053 0.000 2.699 273 T HA -0.260 4.091 4.350 0.001 0.000 0.268 273 T C 1.760 176.506 174.700 0.077 0.000 1.036 273 T CA 2.075 64.173 62.100 -0.003 0.000 1.147 273 T CB -0.374 68.463 68.868 -0.053 0.000 0.862 273 T HN 0.492 nan 8.240 nan 0.000 0.446 274 E N 0.461 120.678 120.200 0.029 0.000 2.072 274 E HA -0.002 4.349 4.350 0.001 0.000 0.191 274 E C 2.247 178.848 176.600 0.002 0.000 0.985 274 E CA 0.648 57.068 56.400 0.034 0.000 0.801 274 E CB -0.289 29.416 29.700 0.007 0.000 0.750 274 E HN 0.382 nan 8.360 nan 0.000 0.452 275 L N 0.386 121.573 121.223 -0.060 0.000 2.013 275 L HA -0.311 4.030 4.340 0.001 0.000 0.212 275 L C 2.579 179.491 176.870 0.069 0.000 1.073 275 L CA 1.143 55.961 54.840 -0.038 0.000 0.753 275 L CB -0.520 41.472 42.059 -0.112 0.000 0.890 275 L HN 0.346 nan 8.230 nan 0.000 0.432 276 C N -0.209 119.122 119.300 0.052 0.000 2.413 276 C HA -0.177 4.284 4.460 0.001 0.000 0.276 276 C C 2.697 177.821 174.990 0.222 0.000 1.248 276 C CA 0.607 59.676 59.018 0.085 0.000 1.742 276 C CB -0.816 26.878 27.740 -0.076 0.000 2.017 276 C HN 0.443 nan 8.230 nan 0.000 0.481 277 I N 0.326 121.042 120.570 0.242 0.000 2.315 277 I HA -0.232 3.939 4.170 0.001 0.000 0.248 277 I C 2.794 178.951 176.117 0.066 0.000 1.117 277 I CA 1.401 62.818 61.300 0.194 0.000 1.404 277 I CB -0.633 37.461 38.000 0.157 0.000 1.071 277 I HN 0.429 nan 8.210 nan 0.000 0.419 278 Q N 0.595 120.390 119.800 -0.008 0.000 2.226 278 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 278 Q C 0.682 176.548 176.000 -0.222 0.000 0.975 278 Q CA 1.523 57.241 55.803 -0.141 0.000 0.866 278 Q CB 0.036 28.639 28.738 -0.225 0.000 0.915 278 Q HN 0.624 nan 8.270 nan 0.000 0.440 279 H N -1.848 117.209 119.070 -0.023 0.000 2.524 279 H HA 0.283 4.840 4.556 0.001 0.000 0.297 279 H C 0.508 175.808 175.328 -0.047 0.000 1.115 279 H CA 0.311 56.319 56.048 -0.067 0.000 1.027 279 H CB 0.797 30.472 29.762 -0.145 0.000 1.591 279 H HN 0.458 nan 8.280 nan 0.000 0.543 280 G N 0.067 108.916 108.800 0.082 0.000 2.238 280 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 280 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 280 G C -0.014 174.958 174.900 0.120 0.000 0.996 280 G CA -0.342 44.797 45.100 0.065 0.000 0.632 280 G HN 0.381 nan 8.290 nan 0.000 0.503 281 W N 3.945 125.226 121.300 -0.033 0.000 2.253 281 W HA 0.618 5.279 4.660 0.001 0.000 0.322 281 W C 0.578 177.096 176.519 -0.003 0.000 1.342 281 W CA 0.529 57.861 57.345 -0.022 0.000 1.218 281 W CB 0.465 29.918 29.460 -0.012 0.000 1.205 281 W HN 0.119 nan 8.180 nan 0.000 0.551 282 T N 9.139 123.409 114.554 -0.474 0.000 2.884 282 T HA 0.305 4.656 4.350 0.001 0.000 0.298 282 T C -2.264 171.594 174.700 -1.404 0.000 0.998 282 T CA -0.801 60.920 62.100 -0.631 0.000 1.124 282 T CB 0.906 69.552 68.868 -0.370 0.000 0.931 282 T HN 0.209 nan 8.240 nan 0.000 0.531 283 P HA 0.517 nan 4.420 nan 0.000 0.287 283 P C 0.276 177.201 177.300 -0.624 0.000 1.290 283 P CA -0.585 61.745 63.100 -1.283 0.000 0.889 283 P CB 1.360 32.768 31.700 -0.486 0.000 1.190 284 G N 0.748 109.453 108.800 -0.158 0.000 2.975 284 G HA2 0.326 4.287 3.960 0.001 0.000 0.159 284 G HA3 0.326 4.287 3.960 0.001 0.000 0.159 284 G C 0.155 174.834 174.900 -0.369 0.000 1.525 284 G CA -0.054 44.988 45.100 -0.095 0.000 1.075 284 G HN 0.657 nan 8.290 nan 0.000 0.574 285 N N -2.263 116.333 118.700 -0.173 0.000 1.848 285 N HA 0.080 4.821 4.740 0.001 0.000 0.236 285 N C 0.966 176.486 175.510 0.015 0.000 1.427 285 N CA 0.600 53.460 53.050 -0.316 0.000 0.732 285 N CB -0.732 37.581 38.487 -0.290 0.000 1.067 285 N HN 0.799 nan 8.380 nan 0.000 0.540 286 G N 1.252 110.109 108.800 0.095 0.000 2.902 286 G HA2 0.052 4.013 3.960 0.001 0.000 0.240 286 G HA3 0.052 4.013 3.960 0.001 0.000 0.240 286 G C 0.526 175.522 174.900 0.160 0.000 1.244 286 G CA -0.105 45.082 45.100 0.145 0.000 0.862 286 G HN 0.440 nan 8.290 nan 0.000 0.603 287 R N -0.619 119.887 120.500 0.011 0.000 2.334 287 R HA 0.233 4.574 4.340 0.001 0.000 0.216 287 R C 0.004 175.857 176.300 -0.745 0.000 0.905 287 R CA 0.225 56.156 56.100 -0.282 0.000 1.064 287 R CB 0.364 30.438 30.300 -0.377 0.000 1.046 287 R HN 0.367 nan 8.270 nan 0.000 0.508 288 F N 0.557 120.483 119.950 -0.040 0.000 2.815 288 F HA 0.256 4.784 4.527 0.001 0.000 0.323 288 F C -0.310 175.486 175.800 -0.007 0.000 1.151 288 F CA -1.307 56.459 58.000 -0.390 0.000 1.191 288 F CB 0.470 39.202 39.000 -0.447 0.000 1.069 288 F HN -0.187 nan 8.300 nan 0.000 0.514 289 D N 1.665 122.237 120.400 0.287 0.000 2.417 289 D HA 0.152 4.793 4.640 0.001 0.000 0.250 289 D C 0.168 176.717 176.300 0.416 0.000 1.166 289 D CA 0.463 54.692 54.000 0.382 0.000 0.881 289 D CB 1.851 42.926 40.800 0.460 0.000 1.164 289 D HN -0.135 nan 8.370 nan 0.000 0.467 290 V N 3.948 124.057 119.914 0.324 0.000 2.432 290 V HA 0.138 4.259 4.120 0.001 0.000 0.271 290 V C 0.957 177.021 176.094 -0.049 0.000 1.046 290 V CA -0.752 61.617 62.300 0.115 0.000 0.945 290 V CB 0.692 32.532 31.823 0.028 0.000 0.992 290 V HN 0.352 nan 8.190 nan 0.000 0.471 291 L N 7.255 128.359 121.223 -0.199 0.000 2.483 291 L HA 0.212 4.553 4.340 0.001 0.000 0.276 291 L C -1.772 174.808 176.870 -0.483 0.000 1.213 291 L CA -0.925 53.639 54.840 -0.461 0.000 0.843 291 L CB 0.391 42.240 42.059 -0.351 0.000 1.107 291 L HN 0.471 nan 8.230 nan 0.000 0.487 292 P HA 0.123 nan 4.420 nan 0.000 0.274 292 P C -0.911 176.209 177.300 -0.300 0.000 1.264 292 P CA -0.289 62.512 63.100 -0.498 0.000 0.795 292 P CB 0.469 31.766 31.700 -0.672 0.000 1.064 293 L N 0.401 121.519 121.223 -0.175 0.000 2.322 293 L HA 0.413 4.754 4.340 0.001 0.000 0.279 293 L C -0.123 176.681 176.870 -0.111 0.000 1.036 293 L CA -0.593 54.203 54.840 -0.074 0.000 0.807 293 L CB 0.703 42.800 42.059 0.063 0.000 1.226 293 L HN 0.149 nan 8.230 nan 0.000 0.433 294 L N 5.024 126.190 121.223 -0.096 0.000 2.295 294 L HA 0.489 4.829 4.340 0.001 0.000 0.281 294 L C -0.846 175.912 176.870 -0.186 0.000 1.018 294 L CA -0.283 54.413 54.840 -0.239 0.000 0.841 294 L CB 1.135 43.015 42.059 -0.299 0.000 1.218 294 L HN 0.430 nan 8.230 nan 0.000 0.424 295 L N 3.856 124.990 121.223 -0.148 0.000 2.322 295 L HA 0.536 4.877 4.340 0.001 0.000 0.281 295 L C -0.337 176.443 176.870 -0.150 0.000 1.014 295 L CA -0.452 54.363 54.840 -0.042 0.000 0.815 295 L CB 1.910 44.048 42.059 0.132 0.000 1.247 295 L HN 0.553 nan 8.230 nan 0.000 0.421 296 Q N 2.427 122.161 119.800 -0.109 0.000 2.333 296 Q HA 0.698 5.039 4.340 0.001 0.000 0.268 296 Q C -1.095 174.862 176.000 -0.072 0.000 1.007 296 Q CA -0.576 55.156 55.803 -0.118 0.000 0.810 296 Q CB 2.209 30.922 28.738 -0.041 0.000 1.264 296 Q HN 0.805 nan 8.270 nan 0.000 0.452 297 A N 4.984 127.718 122.820 -0.143 0.000 2.279 297 A HA 0.655 4.976 4.320 0.001 0.000 0.303 297 A C -2.416 174.922 177.584 -0.410 0.000 1.108 297 A CA -1.687 50.135 52.037 -0.359 0.000 0.830 297 A CB 0.208 19.088 19.000 -0.201 0.000 1.106 297 A HN 0.626 nan 8.150 nan 0.000 0.493 298 P HA -0.006 nan 4.420 nan 0.000 0.259 298 P C -0.522 176.662 177.300 -0.195 0.000 1.163 298 P CA 1.035 63.902 63.100 -0.388 0.000 0.760 298 P CB 0.118 31.567 31.700 -0.418 0.000 0.762 299 D N -0.222 120.113 120.400 -0.108 0.000 3.039 299 D HA -0.169 4.472 4.640 0.001 0.000 0.222 299 D C -0.030 176.241 176.300 -0.048 0.000 1.179 299 D CA 1.316 55.284 54.000 -0.053 0.000 0.880 299 D CB -0.568 40.203 40.800 -0.048 0.000 1.115 299 D HN 0.473 nan 8.370 nan 0.000 0.416 300 E N -0.435 119.723 120.200 -0.069 0.000 2.244 300 E HA 0.664 5.015 4.350 0.001 0.000 0.266 300 E C 0.231 176.782 176.600 -0.083 0.000 0.914 300 E CA -0.693 55.664 56.400 -0.071 0.000 0.794 300 E CB 1.578 31.223 29.700 -0.091 0.000 1.210 300 E HN 0.145 nan 8.360 nan 0.000 0.414 301 A N 3.356 126.121 122.820 -0.091 0.000 2.555 301 A HA 0.240 4.560 4.320 0.001 0.000 0.233 301 A C -1.961 175.424 177.584 -0.331 0.000 1.060 301 A CA -0.621 51.318 52.037 -0.164 0.000 0.759 301 A CB -0.678 18.250 19.000 -0.120 0.000 0.995 301 A HN 0.288 nan 8.150 nan 0.000 0.506 302 P HA 0.278 nan 4.420 nan 0.000 0.275 302 P C -0.628 176.278 177.300 -0.657 0.000 1.228 302 P CA -0.026 62.613 63.100 -0.768 0.000 0.786 302 P CB 0.739 31.576 31.700 -1.438 0.000 0.927 303 E N 0.704 120.590 120.200 -0.524 0.000 2.204 303 E HA 0.408 4.759 4.350 0.001 0.000 0.276 303 E C -0.706 175.389 176.600 -0.843 0.000 0.974 303 E CA -0.955 55.062 56.400 -0.639 0.000 0.815 303 E CB 1.094 30.428 29.700 -0.610 0.000 1.119 303 E HN 0.277 nan 8.360 nan 0.000 0.393 304 L N 3.658 124.387 121.223 -0.824 0.000 2.290 304 L HA 0.406 4.747 4.340 0.001 0.000 0.284 304 L C -1.593 174.698 176.870 -0.964 0.000 1.078 304 L CA 0.250 54.682 54.840 -0.680 0.000 0.815 304 L CB 0.033 41.867 42.059 -0.376 0.000 1.162 304 L HN 0.388 nan 8.230 nan 0.000 0.435 305 F N 4.084 123.802 119.950 -0.387 0.000 2.540 305 F HA 0.540 5.068 4.527 0.001 0.000 0.317 305 F C -0.310 175.192 175.800 -0.497 0.000 1.104 305 F CA -0.929 56.694 58.000 -0.628 0.000 0.913 305 F CB 1.885 40.214 39.000 -1.119 0.000 1.170 305 F HN 0.011 nan 8.300 nan 0.000 0.450 306 V N 4.439 124.221 119.914 -0.221 0.000 2.370 306 V HA 0.314 4.434 4.120 0.001 0.000 0.279 306 V C 0.134 176.293 176.094 0.109 0.000 1.029 306 V CA -0.841 61.429 62.300 -0.049 0.000 0.870 306 V CB 1.354 33.194 31.823 0.028 0.000 0.984 306 V HN 0.555 nan 8.190 nan 0.000 0.451 307 L N 7.277 128.591 121.223 0.150 0.000 2.455 307 L HA 0.228 4.569 4.340 0.001 0.000 0.272 307 L C -2.116 174.856 176.870 0.170 0.000 1.174 307 L CA -1.266 53.710 54.840 0.225 0.000 0.869 307 L CB 0.509 42.633 42.059 0.109 0.000 1.130 307 L HN 0.440 nan 8.230 nan 0.000 0.474 308 P HA 0.138 nan 4.420 nan 0.000 0.276 308 P C -1.998 175.352 177.300 0.084 0.000 1.253 308 P CA -1.234 61.939 63.100 0.122 0.000 0.766 308 P CB 0.603 32.364 31.700 0.102 0.000 0.845 309 P HA -0.266 nan 4.420 nan 0.000 0.218 309 P C 1.418 178.752 177.300 0.057 0.000 1.152 309 P CA 1.511 64.656 63.100 0.075 0.000 0.857 309 P CB -0.123 31.625 31.700 0.080 0.000 0.787 310 E N -0.246 119.982 120.200 0.047 0.000 2.268 310 E HA -0.140 4.211 4.350 0.001 0.000 0.195 310 E C 1.926 178.541 176.600 0.025 0.000 0.995 310 E CA 0.920 57.340 56.400 0.033 0.000 0.836 310 E CB -1.157 28.558 29.700 0.025 0.000 0.763 310 E HN 0.262 nan 8.360 nan 0.000 0.491 311 L N 1.051 122.290 121.223 0.027 0.000 2.044 311 L HA -0.006 4.335 4.340 0.001 0.000 0.205 311 L C 0.942 177.824 176.870 0.020 0.000 1.075 311 L CA 0.779 55.629 54.840 0.016 0.000 0.747 311 L CB -0.042 42.021 42.059 0.008 0.000 0.903 311 L HN -0.026 nan 8.230 nan 0.000 0.435 312 V N 2.381 122.310 119.914 0.025 0.000 2.352 312 V HA 0.027 4.148 4.120 0.001 0.000 0.253 312 V C 0.349 176.468 176.094 0.043 0.000 1.083 312 V CA -0.532 61.780 62.300 0.020 0.000 0.993 312 V CB 0.471 32.290 31.823 -0.007 0.000 1.111 312 V HN 0.107 nan 8.190 nan 0.000 0.490 313 L N 6.421 127.671 121.223 0.046 0.000 2.500 313 L HA 0.259 4.600 4.340 0.001 0.000 0.272 313 L C 0.391 177.301 176.870 0.066 0.000 1.149 313 L CA 0.720 55.584 54.840 0.040 0.000 0.897 313 L CB -0.161 41.910 42.059 0.019 0.000 1.178 313 L HN 0.680 nan 8.230 nan 0.000 0.473 314 E N 3.830 124.061 120.200 0.052 0.000 2.244 314 E HA 0.517 4.868 4.350 0.001 0.000 0.266 314 E C -1.221 175.370 176.600 -0.015 0.000 0.914 314 E CA -1.068 55.375 56.400 0.071 0.000 0.794 314 E CB 2.283 32.059 29.700 0.128 0.000 1.210 314 E HN 0.343 nan 8.360 nan 0.000 0.414 315 V N 3.223 123.124 119.914 -0.022 0.000 2.284 315 V HA 0.235 4.356 4.120 0.001 0.000 0.274 315 V C -2.211 173.894 176.094 0.018 0.000 1.023 315 V CA -1.894 60.355 62.300 -0.084 0.000 0.808 315 V CB 0.715 32.357 31.823 -0.301 0.000 1.035 315 V HN 0.534 nan 8.190 nan 0.000 0.445 316 P HA 0.152 nan 4.420 nan 0.000 0.268 316 P C -0.500 176.835 177.300 0.058 0.000 1.204 316 P CA 0.042 63.142 63.100 0.000 0.000 0.768 316 P CB 1.036 32.734 31.700 -0.004 0.000 0.842 317 L N 3.313 124.594 121.223 0.096 0.000 2.292 317 L HA 0.367 4.708 4.340 0.001 0.000 0.284 317 L C 1.243 178.273 176.870 0.267 0.000 1.065 317 L CA -0.041 54.920 54.840 0.200 0.000 0.806 317 L CB 0.624 42.849 42.059 0.276 0.000 1.175 317 L HN 0.558 nan 8.230 nan 0.000 0.431 318 E N 3.020 123.362 120.200 0.237 0.000 2.459 318 E HA 0.409 4.760 4.350 0.001 0.000 0.275 318 E C -1.507 175.155 176.600 0.102 0.000 0.987 318 E CA -0.841 55.711 56.400 0.253 0.000 0.828 318 E CB 2.497 32.309 29.700 0.185 0.000 1.428 318 E HN 0.520 nan 8.360 nan 0.000 0.457 319 H N 0.081 119.065 119.070 -0.143 0.000 2.637 319 H HA 0.259 4.816 4.556 0.001 0.000 0.363 319 H C -1.933 173.106 175.328 -0.481 0.000 1.131 319 H CA -2.065 53.733 56.048 -0.417 0.000 1.183 319 H CB 2.279 31.679 29.762 -0.603 0.000 1.637 319 H HN 0.314 nan 8.280 nan 0.000 0.531 320 P HA -0.131 nan 4.420 nan 0.000 0.217 320 P C 0.946 178.019 177.300 -0.378 0.000 1.148 320 P CA 1.825 64.374 63.100 -0.918 0.000 0.828 320 P CB 0.364 31.548 31.700 -0.859 0.000 0.783 321 T N -4.500 109.954 114.554 -0.167 0.000 3.057 321 T HA 0.200 4.551 4.350 0.001 0.000 0.254 321 T C 0.761 175.419 174.700 -0.070 0.000 0.965 321 T CA -0.216 61.852 62.100 -0.054 0.000 0.978 321 T CB -0.568 68.290 68.868 -0.017 0.000 1.169 321 T HN -0.072 nan 8.240 nan 0.000 0.489 322 L N 3.733 124.905 121.223 -0.085 0.000 2.334 322 L HA 0.405 4.746 4.340 0.001 0.000 0.286 322 L C 1.502 178.017 176.870 -0.592 0.000 1.108 322 L CA -0.677 53.801 54.840 -0.604 0.000 0.875 322 L CB 0.455 41.753 42.059 -1.268 0.000 1.246 322 L HN 0.252 nan 8.230 nan 0.000 0.439 323 E N 2.940 122.925 120.200 -0.358 0.000 2.187 323 E HA -0.265 4.086 4.350 0.001 0.000 0.199 323 E C 1.610 178.163 176.600 -0.078 0.000 1.004 323 E CA 1.865 58.175 56.400 -0.151 0.000 0.813 323 E CB -0.314 29.369 29.700 -0.029 0.000 0.736 323 E HN 0.782 nan 8.360 nan 0.000 0.468 324 W N -0.563 120.796 121.300 0.098 0.000 2.584 324 W HA 0.126 4.787 4.660 0.001 0.000 0.264 324 W C 1.317 177.898 176.519 0.103 0.000 1.264 324 W CA -0.188 57.202 57.345 0.075 0.000 1.306 324 W CB -0.931 28.551 29.460 0.037 0.000 1.110 324 W HN -0.025 nan 8.180 nan 0.000 0.606 325 F N 2.828 122.705 119.950 -0.122 0.000 2.373 325 F HA -0.098 4.430 4.527 0.001 0.000 0.300 325 F C 2.424 178.296 175.800 0.120 0.000 1.080 325 F CA 1.998 60.028 58.000 0.050 0.000 1.417 325 F CB -0.351 38.488 39.000 -0.269 0.000 1.070 325 F HN -0.084 nan 8.300 nan 0.000 0.546 326 A N 0.234 123.204 122.820 0.250 0.000 1.843 326 A HA 0.049 4.370 4.320 0.001 0.000 0.213 326 A C 2.471 180.114 177.584 0.099 0.000 1.202 326 A CA 1.411 53.556 52.037 0.180 0.000 0.607 326 A CB -1.611 17.471 19.000 0.136 0.000 0.847 326 A HN 0.432 nan 8.150 nan 0.000 0.445 327 A N 0.125 123.012 122.820 0.110 0.000 2.004 327 A HA -0.308 4.013 4.320 0.001 0.000 0.229 327 A C 1.912 179.523 177.584 0.046 0.000 1.455 327 A CA 2.143 54.232 52.037 0.086 0.000 0.709 327 A CB -1.326 17.747 19.000 0.122 0.000 0.835 327 A HN 0.603 nan 8.150 nan 0.000 0.514 328 L N -1.008 120.219 121.223 0.006 0.000 2.651 328 L HA -0.022 4.319 4.340 0.001 0.000 0.236 328 L C 1.812 178.687 176.870 0.009 0.000 1.173 328 L CA 0.503 55.322 54.840 -0.034 0.000 0.843 328 L CB -1.244 40.709 42.059 -0.176 0.000 0.964 328 L HN 0.748 nan 8.230 nan 0.000 0.454 329 G N 0.564 109.372 108.800 0.013 0.000 2.296 329 G HA2 -0.287 3.674 3.960 0.001 0.000 0.282 329 G HA3 -0.287 3.674 3.960 0.001 0.000 0.282 329 G C 0.080 174.904 174.900 -0.126 0.000 1.014 329 G CA -0.111 44.989 45.100 -0.000 0.000 0.812 329 G HN 0.141 nan 8.290 nan 0.000 0.508 330 L N 0.691 121.837 121.223 -0.128 0.000 2.360 330 L HA 0.560 4.901 4.340 0.001 0.000 0.276 330 L C 1.095 177.759 176.870 -0.342 0.000 1.121 330 L CA 0.056 54.749 54.840 -0.245 0.000 0.845 330 L CB 0.551 42.565 42.059 -0.075 0.000 1.143 330 L HN 0.645 nan 8.230 nan 0.000 0.452 331 R N 3.219 123.273 120.500 -0.743 0.000 2.817 331 R HA 0.611 4.952 4.340 0.001 0.000 0.268 331 R C -1.750 174.468 176.300 -0.138 0.000 1.027 331 R CA -0.894 54.960 56.100 -0.410 0.000 0.928 331 R CB 2.176 32.221 30.300 -0.425 0.000 1.228 331 R HN 0.578 nan 8.270 nan 0.000 0.469 332 W N 1.649 122.930 121.300 -0.031 0.000 3.419 332 W HA 0.298 4.959 4.660 0.002 0.000 0.298 332 W C -1.630 175.011 176.519 0.205 0.000 1.260 332 W CA -0.856 56.572 57.345 0.138 0.000 1.199 332 W CB 1.753 31.195 29.460 -0.030 0.000 1.349 332 W HN 0.699 nan 8.180 nan 0.000 0.557 333 Y N 1.314 121.555 120.300 -0.098 0.000 2.354 333 Y HA 0.661 5.212 4.550 0.001 0.000 0.322 333 Y C 0.718 176.802 175.900 0.308 0.000 1.253 333 Y CA -0.285 57.812 58.100 -0.005 0.000 1.272 333 Y CB 0.394 38.667 38.460 -0.313 0.000 1.255 333 Y HN 0.338 nan 8.280 nan 0.000 0.500 334 A N 1.716 124.791 122.820 0.426 0.000 2.072 334 A HA 0.148 4.469 4.320 0.001 0.000 0.216 334 A C 0.232 178.137 177.584 0.535 0.000 1.156 334 A CA 0.421 52.708 52.037 0.417 0.000 0.701 334 A CB -0.234 18.848 19.000 0.136 0.000 0.816 334 A HN 0.651 nan 8.150 nan 0.000 0.458 335 L N 1.565 123.077 121.223 0.482 0.000 2.316 335 L HA 0.467 4.808 4.340 0.001 0.000 0.280 335 L C -2.735 174.259 176.870 0.207 0.000 1.006 335 L CA -2.282 52.719 54.840 0.269 0.000 0.836 335 L CB 1.926 44.089 42.059 0.172 0.000 1.221 335 L HN -0.088 nan 8.230 nan 0.000 0.418 336 P HA 0.340 nan 4.420 nan 0.000 0.291 336 P C -1.349 175.853 177.300 -0.163 0.000 1.340 336 P CA -0.261 62.694 63.100 -0.241 0.000 0.799 336 P CB 1.284 32.487 31.700 -0.828 0.000 0.917 337 A N 4.664 127.401 122.820 -0.138 0.000 2.466 337 A HA 0.445 4.766 4.320 0.001 0.000 0.291 337 A C -0.104 177.262 177.584 -0.364 0.000 1.234 337 A CA -0.633 51.255 52.037 -0.249 0.000 0.752 337 A CB 0.795 19.695 19.000 -0.166 0.000 1.153 337 A HN 0.294 nan 8.150 nan 0.000 0.458 338 V N 2.288 121.796 119.914 -0.677 0.000 2.811 338 V HA 0.406 4.527 4.120 0.001 0.000 0.302 338 V C 1.166 176.923 176.094 -0.562 0.000 1.063 338 V CA 1.095 62.982 62.300 -0.687 0.000 1.088 338 V CB 1.366 32.492 31.823 -1.162 0.000 0.982 338 V HN 1.261 nan 8.190 nan 0.000 0.485 339 S N -0.057 115.492 115.700 -0.251 0.000 2.702 339 S HA 0.024 4.495 4.470 0.001 0.000 0.257 339 S C 0.586 175.206 174.600 0.034 0.000 0.981 339 S CA 0.064 58.209 58.200 -0.091 0.000 1.414 339 S CB -0.598 62.563 63.200 -0.065 0.000 1.239 339 S HN 0.892 nan 8.310 nan 0.000 0.676 340 N N 0.710 119.435 118.700 0.042 0.000 2.238 340 N HA 0.356 5.096 4.740 0.001 0.000 0.222 340 N C 0.176 175.748 175.510 0.104 0.000 1.133 340 N CA -0.481 52.624 53.050 0.092 0.000 0.854 340 N CB 0.178 38.726 38.487 0.101 0.000 1.041 340 N HN 0.291 nan 8.380 nan 0.000 0.510 341 M N 1.238 120.904 119.600 0.109 0.000 2.494 341 M HA 0.408 4.888 4.480 0.001 0.000 0.300 341 M C -0.800 175.624 176.300 0.208 0.000 1.189 341 M CA -0.902 54.477 55.300 0.131 0.000 0.982 341 M CB 2.283 34.963 32.600 0.133 0.000 1.534 341 M HN 0.126 nan 8.290 nan 0.000 0.488 342 L N 2.322 123.661 121.223 0.194 0.000 2.356 342 L HA 0.567 4.908 4.340 0.001 0.000 0.277 342 L C -1.693 175.287 176.870 0.183 0.000 0.996 342 L CA -0.983 53.969 54.840 0.188 0.000 0.822 342 L CB 1.590 43.718 42.059 0.115 0.000 1.256 342 L HN 0.595 nan 8.230 nan 0.000 0.413 343 L N 4.859 126.195 121.223 0.188 0.000 2.264 343 L HA 0.487 4.828 4.340 0.001 0.000 0.289 343 L C -0.444 176.450 176.870 0.041 0.000 1.044 343 L CA 0.379 55.214 54.840 -0.009 0.000 0.807 343 L CB 1.150 43.178 42.059 -0.052 0.000 1.192 343 L HN 0.683 nan 8.230 nan 0.000 0.425 344 E N 6.364 126.502 120.200 -0.103 0.000 2.171 344 E HA 0.483 4.834 4.350 0.001 0.000 0.271 344 E C -1.602 174.929 176.600 -0.116 0.000 0.916 344 E CA -0.507 55.868 56.400 -0.042 0.000 0.774 344 E CB 1.264 30.930 29.700 -0.057 0.000 1.128 344 E HN 0.727 nan 8.360 nan 0.000 0.403 345 I N 1.909 122.432 120.570 -0.079 0.000 2.571 345 I HA 0.264 4.435 4.170 0.001 0.000 0.289 345 I C 0.822 176.761 176.117 -0.297 0.000 1.115 345 I CA -0.747 60.377 61.300 -0.294 0.000 1.045 345 I CB 2.143 39.849 38.000 -0.489 0.000 1.238 345 I HN 0.755 nan 8.210 nan 0.000 0.424 346 G N 3.894 112.529 108.800 -0.275 0.000 2.337 346 G HA2 -0.103 3.858 3.960 0.001 0.000 0.290 346 G HA3 -0.103 3.858 3.960 0.001 0.000 0.290 346 G C 1.026 175.995 174.900 0.114 0.000 1.003 346 G CA 0.961 46.070 45.100 0.015 0.000 0.825 346 G HN 1.781 nan 8.290 nan 0.000 0.509 347 G N -2.371 106.451 108.800 0.037 0.000 2.176 347 G HA2 -0.175 3.785 3.960 0.001 0.000 0.232 347 G HA3 -0.175 3.785 3.960 0.001 0.000 0.232 347 G C 0.384 175.290 174.900 0.010 0.000 0.986 347 G CA 0.373 45.500 45.100 0.045 0.000 0.643 347 G HN 1.154 nan 8.290 nan 0.000 0.522 348 L N 0.269 121.473 121.223 -0.032 0.000 2.399 348 L HA 0.732 5.073 4.340 0.001 0.000 0.265 348 L C 0.398 177.137 176.870 -0.219 0.000 1.089 348 L CA -0.705 54.016 54.840 -0.198 0.000 0.802 348 L CB 1.195 43.048 42.059 -0.343 0.000 1.180 348 L HN 0.137 nan 8.230 nan 0.000 0.454 349 E N 1.159 121.121 120.200 -0.397 0.000 2.224 349 E HA 0.377 4.728 4.350 0.001 0.000 0.265 349 E C -1.634 174.747 176.600 -0.365 0.000 0.878 349 E CA -0.405 55.857 56.400 -0.229 0.000 0.759 349 E CB 1.910 31.539 29.700 -0.118 0.000 1.164 349 E HN 0.239 nan 8.360 nan 0.000 0.414 350 F N 2.010 121.946 119.950 -0.023 0.000 2.311 350 F HA 0.110 4.638 4.527 0.001 0.000 0.371 350 F C 1.468 177.315 175.800 0.078 0.000 1.083 350 F CA -0.461 57.550 58.000 0.018 0.000 1.113 350 F CB 1.251 40.244 39.000 -0.013 0.000 1.349 350 F HN 0.434 nan 8.300 nan 0.000 0.470 351 S N 1.422 117.237 115.700 0.192 0.000 2.453 351 S HA 0.183 4.654 4.470 0.001 0.000 0.231 351 S C 0.865 175.599 174.600 0.224 0.000 1.005 351 S CA 0.418 58.725 58.200 0.179 0.000 0.949 351 S CB 0.072 63.356 63.200 0.140 0.000 0.774 351 S HN 0.483 nan 8.310 nan 0.000 0.510 352 A N 0.592 123.583 122.820 0.286 0.000 2.483 352 A HA 0.823 5.144 4.320 0.001 0.000 0.308 352 A C -0.164 177.677 177.584 0.428 0.000 1.291 352 A CA -0.218 52.011 52.037 0.319 0.000 0.774 352 A CB 0.818 19.958 19.000 0.233 0.000 1.134 352 A HN 0.805 nan 8.150 nan 0.000 0.471 353 A N 4.213 127.240 122.820 0.344 0.000 3.317 353 A HA 0.681 5.002 4.320 0.001 0.000 0.307 353 A C -2.891 174.879 177.584 0.309 0.000 1.003 353 A CA -1.278 50.932 52.037 0.290 0.000 0.882 353 A CB 0.238 19.392 19.000 0.255 0.000 1.136 353 A HN 0.493 nan 8.150 nan 0.000 0.488 354 P HA 0.442 nan 4.420 nan 0.000 0.271 354 P C -0.820 176.518 177.300 0.063 0.000 1.216 354 P CA 0.284 63.398 63.100 0.022 0.000 0.776 354 P CB 0.305 31.955 31.700 -0.083 0.000 0.881 355 F N -0.531 119.369 119.950 -0.083 0.000 2.578 355 F HA 0.719 5.247 4.527 0.001 0.000 0.311 355 F C -0.551 175.198 175.800 -0.085 0.000 1.094 355 F CA -1.097 56.876 58.000 -0.045 0.000 0.923 355 F CB 1.448 40.311 39.000 -0.228 0.000 1.230 355 F HN 0.343 nan 8.300 nan 0.000 0.450 356 S N 1.047 116.840 115.700 0.156 0.000 2.599 356 S HA 0.988 5.459 4.470 0.001 0.000 0.294 356 S C -0.429 174.130 174.600 -0.069 0.000 1.094 356 S CA -0.211 57.998 58.200 0.016 0.000 0.931 356 S CB 1.657 64.928 63.200 0.118 0.000 1.093 356 S HN 1.299 nan 8.310 nan 0.000 0.488 357 G N -0.231 108.475 108.800 -0.156 0.000 3.359 357 G HA2 0.691 4.652 3.960 0.001 0.000 0.187 357 G HA3 0.691 4.652 3.960 0.001 0.000 0.187 357 G C -1.380 173.514 174.900 -0.010 0.000 1.294 357 G CA -0.560 44.387 45.100 -0.254 0.000 0.769 357 G HN 0.952 nan 8.290 nan 0.000 0.733 358 W N -1.549 119.767 121.300 0.028 0.000 2.975 358 W HA 0.810 5.470 4.660 0.001 0.000 0.342 358 W C -1.619 174.934 176.519 0.055 0.000 1.168 358 W CA -2.085 55.299 57.345 0.066 0.000 1.141 358 W CB 0.493 30.037 29.460 0.140 0.000 1.445 358 W HN 0.351 nan 8.180 nan 0.000 0.560 359 Y N 2.580 123.115 120.300 0.392 0.000 2.346 359 Y HA 0.246 4.797 4.550 0.001 0.000 0.330 359 Y C 0.872 176.885 175.900 0.189 0.000 1.178 359 Y CA -0.641 57.578 58.100 0.199 0.000 1.331 359 Y CB 1.143 39.653 38.460 0.084 0.000 1.253 359 Y HN 0.412 nan 8.280 nan 0.000 0.529 360 M N 2.581 122.378 119.600 0.327 0.000 2.144 360 M HA 0.178 4.658 4.480 0.001 0.000 0.356 360 M C 0.995 177.319 176.300 0.039 0.000 1.217 360 M CA -0.210 55.200 55.300 0.183 0.000 1.087 360 M CB 0.986 33.671 32.600 0.142 0.000 1.609 360 M HN 0.839 nan 8.290 nan 0.000 0.467 361 S N 1.341 117.016 115.700 -0.042 0.000 2.419 361 S HA -0.161 4.310 4.470 0.001 0.000 0.235 361 S C 1.415 175.866 174.600 -0.249 0.000 1.019 361 S CA 1.907 59.983 58.200 -0.206 0.000 0.982 361 S CB -1.162 61.956 63.200 -0.137 0.000 0.789 361 S HN 0.915 nan 8.310 nan 0.000 0.490 362 T N -0.258 114.186 114.554 -0.183 0.000 3.023 362 T HA 0.121 4.472 4.350 0.001 0.000 0.266 362 T C 1.499 176.046 174.700 -0.255 0.000 1.093 362 T CA 0.728 62.675 62.100 -0.254 0.000 1.129 362 T CB -0.413 68.268 68.868 -0.312 0.000 0.899 362 T HN 0.558 nan 8.240 nan 0.000 0.491 363 E N 1.167 121.241 120.200 -0.211 0.000 2.085 363 E HA -0.052 4.299 4.350 0.001 0.000 0.194 363 E C 1.965 178.300 176.600 -0.442 0.000 0.994 363 E CA 1.380 57.657 56.400 -0.205 0.000 0.801 363 E CB -0.346 29.364 29.700 0.017 0.000 0.743 363 E HN 0.584 nan 8.360 nan 0.000 0.453 364 I N 0.315 120.483 120.570 -0.670 0.000 2.339 364 I HA -0.052 4.119 4.170 0.001 0.000 0.245 364 I C 2.548 178.315 176.117 -0.584 0.000 1.096 364 I CA 0.927 61.658 61.300 -0.949 0.000 1.408 364 I CB -0.405 36.885 38.000 -1.183 0.000 1.092 364 I HN 0.097 nan 8.210 nan 0.000 0.423 365 G N 0.509 109.063 108.800 -0.410 0.000 2.404 365 G HA2 -0.148 3.813 3.960 0.001 0.000 0.214 365 G HA3 -0.148 3.813 3.960 0.001 0.000 0.214 365 G C 1.628 176.412 174.900 -0.194 0.000 1.189 365 G CA 1.364 46.315 45.100 -0.249 0.000 0.789 365 G HN 0.271 nan 8.290 nan 0.000 0.533 366 T N 0.878 115.301 114.554 -0.218 0.000 2.739 366 T HA 0.031 4.382 4.350 0.001 0.000 0.246 366 T C 2.533 177.132 174.700 -0.169 0.000 1.058 366 T CA 0.663 62.657 62.100 -0.178 0.000 1.184 366 T CB -0.113 68.633 68.868 -0.204 0.000 0.887 366 T HN 0.015 nan 8.240 nan 0.000 0.408 367 R N 2.093 122.475 120.500 -0.196 0.000 2.082 367 R HA 0.004 4.345 4.340 0.001 0.000 0.234 367 R C 2.100 178.296 176.300 -0.173 0.000 1.136 367 R CA 1.359 57.353 56.100 -0.177 0.000 0.935 367 R CB -1.235 28.963 30.300 -0.170 0.000 0.842 367 R HN 0.391 nan 8.270 nan 0.000 0.430 368 N N 0.557 119.103 118.700 -0.257 0.000 2.250 368 N HA -0.010 4.731 4.740 0.001 0.000 0.181 368 N C 1.995 177.468 175.510 -0.061 0.000 1.017 368 N CA 0.847 53.769 53.050 -0.214 0.000 0.866 368 N CB -0.079 38.008 38.487 -0.668 0.000 0.985 368 N HN 0.202 nan 8.380 nan 0.000 0.429 369 L N -0.605 120.533 121.223 -0.142 0.000 2.354 369 L HA 0.107 4.448 4.340 0.001 0.000 0.212 369 L C 1.335 178.230 176.870 0.043 0.000 1.091 369 L CA 0.427 55.265 54.840 -0.003 0.000 0.828 369 L CB 0.170 42.202 42.059 -0.045 0.000 0.973 369 L HN 0.125 nan 8.230 nan 0.000 0.461 370 C N -1.807 117.482 119.300 -0.018 0.000 3.065 370 C HA 0.185 4.646 4.460 0.001 0.000 0.285 370 C C 0.699 175.682 174.990 -0.012 0.000 1.257 370 C CA -1.065 57.956 59.018 0.004 0.000 1.691 370 C CB -0.422 27.310 27.740 -0.014 0.000 2.089 370 C HN 0.301 nan 8.230 nan 0.000 0.630 371 D N 2.732 123.095 120.400 -0.060 0.000 2.515 371 D HA 0.023 4.664 4.640 0.001 0.000 0.232 371 D C -1.600 174.684 176.300 -0.026 0.000 1.157 371 D CA -0.496 53.449 54.000 -0.091 0.000 0.871 371 D CB 0.498 41.115 40.800 -0.305 0.000 1.200 371 D HN 0.158 nan 8.370 nan 0.000 0.466 372 P HA -0.033 nan 4.420 nan 0.000 0.234 372 P C 0.753 178.131 177.300 0.131 0.000 1.175 372 P CA 0.760 63.927 63.100 0.111 0.000 0.801 372 P CB 0.079 31.860 31.700 0.136 0.000 0.891 373 H N -1.922 117.159 119.070 0.019 0.000 2.533 373 H HA 0.302 4.859 4.556 0.001 0.000 0.271 373 H C 0.797 176.131 175.328 0.009 0.000 1.000 373 H CA 0.059 56.114 56.048 0.011 0.000 1.149 373 H CB 0.032 29.801 29.762 0.011 0.000 1.375 373 H HN -0.034 nan 8.280 nan 0.000 0.582 374 R N 0.088 120.482 120.500 -0.177 0.000 2.449 374 R HA 0.148 4.489 4.340 0.001 0.000 0.130 374 R C 1.242 177.514 176.300 -0.047 0.000 1.404 374 R CA -0.613 55.421 56.100 -0.110 0.000 1.271 374 R CB -0.837 29.419 30.300 -0.072 0.000 1.431 374 R HN 0.124 nan 8.270 nan 0.000 0.477 375 Y N 1.535 121.848 120.300 0.021 0.000 2.439 375 Y HA -0.008 4.542 4.550 0.001 0.000 0.292 375 Y C 0.736 176.660 175.900 0.039 0.000 1.130 375 Y CA 0.794 58.921 58.100 0.045 0.000 1.254 375 Y CB -0.267 38.251 38.460 0.096 0.000 1.000 375 Y HN 0.543 nan 8.280 nan 0.000 0.554 376 N N 0.984 119.783 118.700 0.166 0.000 2.671 376 N HA -0.215 4.526 4.740 0.001 0.000 0.261 376 N C 0.189 175.777 175.510 0.131 0.000 1.053 376 N CA 0.602 53.720 53.050 0.114 0.000 0.732 376 N CB -1.027 37.509 38.487 0.083 0.000 0.887 376 N HN 0.589 nan 8.380 nan 0.000 0.546 377 I N -2.720 117.934 120.570 0.140 0.000 3.783 377 I HA 0.026 4.197 4.170 0.001 0.000 0.310 377 I C 2.138 178.330 176.117 0.124 0.000 1.274 377 I CA -0.372 61.003 61.300 0.126 0.000 1.294 377 I CB -0.116 37.956 38.000 0.120 0.000 1.051 377 I HN 0.125 nan 8.210 nan 0.000 0.435 378 L N 1.729 123.045 121.223 0.155 0.000 2.011 378 L HA -0.307 4.034 4.340 0.001 0.000 0.225 378 L C 2.675 179.717 176.870 0.287 0.000 1.084 378 L CA 2.331 57.304 54.840 0.222 0.000 0.791 378 L CB -1.017 41.183 42.059 0.236 0.000 0.898 378 L HN 0.533 nan 8.230 nan 0.000 0.440 379 E N -1.064 119.284 120.200 0.248 0.000 2.038 379 E HA -0.246 4.105 4.350 0.001 0.000 0.195 379 E C 1.871 178.466 176.600 -0.009 0.000 1.000 379 E CA 1.573 58.019 56.400 0.077 0.000 0.803 379 E CB -0.056 29.642 29.700 -0.004 0.000 0.750 379 E HN 0.486 nan 8.360 nan 0.000 0.448 380 D N -0.191 120.215 120.400 0.010 0.000 2.133 380 D HA -0.167 4.474 4.640 0.001 0.000 0.195 380 D C 2.026 178.278 176.300 -0.080 0.000 0.997 380 D CA 1.295 55.267 54.000 -0.046 0.000 0.840 380 D CB -0.196 40.591 40.800 -0.022 0.000 0.947 380 D HN 0.134 nan 8.370 nan 0.000 0.452 381 V N 1.414 121.330 119.914 0.003 0.000 2.255 381 V HA -0.191 3.930 4.120 0.001 0.000 0.243 381 V C 2.587 178.697 176.094 0.027 0.000 1.038 381 V CA 1.710 64.038 62.300 0.046 0.000 1.008 381 V CB -0.918 31.020 31.823 0.193 0.000 0.645 381 V HN 0.177 nan 8.190 nan 0.000 0.449 382 A N -0.342 122.541 122.820 0.105 0.000 1.997 382 A HA -0.208 4.113 4.320 0.001 0.000 0.221 382 A C 2.345 179.884 177.584 -0.075 0.000 1.172 382 A CA 2.267 54.364 52.037 0.100 0.000 0.645 382 A CB -0.721 18.430 19.000 0.252 0.000 0.813 382 A HN 0.362 nan 8.150 nan 0.000 0.454 383 V N -1.486 118.333 119.914 -0.159 0.000 2.719 383 V HA -0.228 3.893 4.120 0.001 0.000 0.252 383 V C 2.518 178.439 176.094 -0.287 0.000 1.065 383 V CA 1.616 63.786 62.300 -0.216 0.000 1.086 383 V CB -0.716 30.981 31.823 -0.211 0.000 0.700 383 V HN 0.741 nan 8.190 nan 0.000 0.467 384 C N -0.314 118.741 119.300 -0.410 0.000 2.432 384 C HA -0.184 4.277 4.460 0.001 0.000 0.277 384 C C 2.758 177.373 174.990 -0.626 0.000 1.249 384 C CA 1.191 59.712 59.018 -0.828 0.000 1.725 384 C CB -0.850 25.957 27.740 -1.555 0.000 2.028 384 C HN 0.507 nan 8.230 nan 0.000 0.477 385 M N -0.150 119.290 119.600 -0.268 0.000 2.460 385 M HA -0.062 4.419 4.480 0.001 0.000 0.263 385 M C 0.831 177.135 176.300 0.007 0.000 1.071 385 M CA 1.546 56.880 55.300 0.057 0.000 1.096 385 M CB -0.329 32.379 32.600 0.179 0.000 1.408 385 M HN 0.394 nan 8.290 nan 0.000 0.463 386 D N 0.449 120.800 120.400 -0.081 0.000 2.988 386 D HA -0.131 4.510 4.640 0.001 0.000 0.221 386 D C -0.807 175.470 176.300 -0.038 0.000 1.122 386 D CA 0.361 54.315 54.000 -0.077 0.000 0.821 386 D CB -1.272 39.494 40.800 -0.057 0.000 1.098 386 D HN 0.267 nan 8.370 nan 0.000 0.433 387 L N 0.018 121.228 121.223 -0.022 0.000 2.456 387 L HA 0.391 4.732 4.340 0.001 0.000 0.257 387 L C 0.965 177.799 176.870 -0.061 0.000 1.162 387 L CA -0.641 54.210 54.840 0.019 0.000 0.808 387 L CB 0.467 42.600 42.059 0.124 0.000 1.136 387 L HN 0.062 nan 8.230 nan 0.000 0.466 388 D N -0.012 120.377 120.400 -0.020 0.000 2.316 388 D HA 0.076 4.717 4.640 0.001 0.000 0.245 388 D C 0.518 176.701 176.300 -0.194 0.000 1.171 388 D CA -0.290 53.665 54.000 -0.075 0.000 0.856 388 D CB 1.169 41.969 40.800 0.001 0.000 1.090 388 D HN 0.580 nan 8.370 nan 0.000 0.476 389 T N 0.916 115.209 114.554 -0.436 0.000 3.176 389 T HA 0.215 4.566 4.350 0.001 0.000 0.263 389 T C 1.275 175.787 174.700 -0.313 0.000 1.021 389 T CA -0.354 61.221 62.100 -0.874 0.000 0.905 389 T CB -0.028 68.152 68.868 -1.147 0.000 1.057 389 T HN 0.302 nan 8.240 nan 0.000 0.558 390 R N 0.706 121.143 120.500 -0.106 0.000 2.297 390 R HA 0.219 4.559 4.340 0.001 0.000 0.197 390 R C 0.507 176.859 176.300 0.087 0.000 0.943 390 R CA 0.333 56.425 56.100 -0.014 0.000 1.038 390 R CB 0.325 30.616 30.300 -0.015 0.000 0.957 390 R HN 0.338 nan 8.270 nan 0.000 0.484 391 T N -1.137 113.533 114.554 0.194 0.000 3.193 391 T HA 0.057 4.408 4.350 0.001 0.000 0.332 391 T C 0.873 175.742 174.700 0.282 0.000 1.208 391 T CA -0.593 61.627 62.100 0.200 0.000 1.080 391 T CB 1.615 70.552 68.868 0.115 0.000 1.180 391 T HN 0.180 nan 8.240 nan 0.000 0.469 392 T N 0.897 115.552 114.554 0.168 0.000 2.962 392 T HA -0.051 4.300 4.350 0.001 0.000 0.270 392 T C 1.846 176.552 174.700 0.010 0.000 1.088 392 T CA 1.485 63.621 62.100 0.059 0.000 1.127 392 T CB -0.374 68.497 68.868 0.006 0.000 0.883 392 T HN 0.605 nan 8.240 nan 0.000 0.493 393 S N 1.862 117.593 115.700 0.051 0.000 2.562 393 S HA 0.038 4.509 4.470 0.001 0.000 0.221 393 S C 2.106 176.735 174.600 0.048 0.000 0.975 393 S CA 0.411 58.630 58.200 0.031 0.000 0.918 393 S CB -0.458 62.761 63.200 0.031 0.000 0.772 393 S HN 0.731 nan 8.310 nan 0.000 0.531 394 S N 2.168 117.929 115.700 0.101 0.000 2.489 394 S HA 0.145 4.616 4.470 0.001 0.000 0.228 394 S C 0.909 175.561 174.600 0.086 0.000 0.995 394 S CA 0.141 58.414 58.200 0.122 0.000 0.934 394 S CB -1.016 62.307 63.200 0.204 0.000 0.771 394 S HN 0.582 nan 8.310 nan 0.000 0.522 395 L N 0.919 122.139 121.223 -0.006 0.000 3.597 395 L HA -0.168 4.173 4.340 0.001 0.000 0.440 395 L C 1.499 178.313 176.870 -0.092 0.000 1.277 395 L CA 0.544 55.314 54.840 -0.117 0.000 0.852 395 L CB -2.557 39.466 42.059 -0.060 0.000 1.708 395 L HN 0.695 nan 8.230 nan 0.000 0.885 396 W N -0.027 121.281 121.300 0.015 0.000 2.388 396 W HA -0.071 4.589 4.660 0.001 0.000 0.294 396 W C 1.725 178.257 176.519 0.022 0.000 1.212 396 W CA 1.145 58.501 57.345 0.018 0.000 1.271 396 W CB -0.756 28.711 29.460 0.012 0.000 1.126 396 W HN 0.243 nan 8.180 nan 0.000 0.535 397 K N 1.420 121.269 120.400 -0.917 0.000 2.059 397 K HA -0.220 4.100 4.320 0.001 0.000 0.212 397 K C 1.378 177.832 176.600 -0.244 0.000 1.050 397 K CA 2.600 58.483 56.287 -0.674 0.000 0.927 397 K CB -0.737 31.240 32.500 -0.871 0.000 0.714 397 K HN 0.215 nan 8.250 nan 0.000 0.447 398 D N 0.486 120.760 120.400 -0.209 0.000 2.091 398 D HA -0.083 4.558 4.640 0.001 0.000 0.199 398 D C 1.919 178.205 176.300 -0.024 0.000 0.980 398 D CA 1.083 55.023 54.000 -0.101 0.000 0.831 398 D CB -0.102 40.645 40.800 -0.090 0.000 0.987 398 D HN 0.145 nan 8.370 nan 0.000 0.460 399 K N 0.493 120.900 120.400 0.011 0.000 2.044 399 K HA -0.132 4.189 4.320 0.001 0.000 0.210 399 K C 2.159 178.815 176.600 0.093 0.000 1.049 399 K CA 1.420 57.746 56.287 0.064 0.000 0.927 399 K CB -0.205 32.354 32.500 0.099 0.000 0.713 399 K HN 0.110 nan 8.250 nan 0.000 0.443 400 A N 1.155 124.053 122.820 0.130 0.000 1.897 400 A HA -0.035 4.286 4.320 0.001 0.000 0.215 400 A C 2.346 180.001 177.584 0.119 0.000 1.181 400 A CA 1.546 53.684 52.037 0.168 0.000 0.620 400 A CB -0.674 18.467 19.000 0.236 0.000 0.821 400 A HN 0.333 nan 8.150 nan 0.000 0.443 401 A N -0.327 122.529 122.820 0.060 0.000 1.927 401 A HA -0.120 4.201 4.320 0.001 0.000 0.220 401 A C 2.216 179.810 177.584 0.017 0.000 1.185 401 A CA 2.114 54.163 52.037 0.019 0.000 0.639 401 A CB -0.994 17.984 19.000 -0.037 0.000 0.820 401 A HN 0.439 nan 8.150 nan 0.000 0.451 402 V N 0.043 119.974 119.914 0.029 0.000 2.358 402 V HA -0.173 3.948 4.120 0.001 0.000 0.246 402 V C 2.458 178.585 176.094 0.055 0.000 1.047 402 V CA 1.958 64.281 62.300 0.038 0.000 1.035 402 V CB -0.712 31.140 31.823 0.048 0.000 0.658 402 V HN 0.495 nan 8.190 nan 0.000 0.452 403 E N 0.060 120.306 120.200 0.076 0.000 2.204 403 E HA -0.145 4.206 4.350 0.001 0.000 0.195 403 E C 2.025 178.637 176.600 0.019 0.000 0.990 403 E CA 1.241 57.689 56.400 0.080 0.000 0.821 403 E CB -0.233 29.473 29.700 0.009 0.000 0.750 403 E HN 0.614 nan 8.360 nan 0.000 0.477 404 I N 0.668 121.273 120.570 0.058 0.000 2.400 404 I HA -0.177 3.994 4.170 0.001 0.000 0.248 404 I C 1.683 177.791 176.117 -0.015 0.000 1.109 404 I CA 0.626 61.973 61.300 0.079 0.000 1.425 404 I CB -0.209 37.897 38.000 0.177 0.000 1.094 404 I HN -0.022 nan 8.210 nan 0.000 0.425 405 N N 0.796 119.477 118.700 -0.032 0.000 2.223 405 N HA -0.192 4.549 4.740 0.001 0.000 0.185 405 N C 1.695 177.171 175.510 -0.056 0.000 1.016 405 N CA 1.054 54.064 53.050 -0.067 0.000 0.863 405 N CB -0.174 38.278 38.487 -0.059 0.000 0.983 405 N HN 0.206 nan 8.380 nan 0.000 0.429 406 L N 0.087 121.284 121.223 -0.043 0.000 2.179 406 L HA 0.160 4.501 4.340 0.001 0.000 0.208 406 L C 1.950 178.730 176.870 -0.149 0.000 1.096 406 L CA 0.963 55.756 54.840 -0.078 0.000 0.779 406 L CB -0.501 41.511 42.059 -0.077 0.000 0.922 406 L HN 0.112 nan 8.230 nan 0.000 0.443 407 A N -0.957 121.751 122.820 -0.186 0.000 1.933 407 A HA -0.144 4.177 4.320 0.001 0.000 0.218 407 A C 2.240 179.788 177.584 -0.060 0.000 1.175 407 A CA 1.900 53.803 52.037 -0.224 0.000 0.628 407 A CB -1.056 17.582 19.000 -0.603 0.000 0.814 407 A HN 0.280 nan 8.150 nan 0.000 0.444 408 V N -0.107 119.761 119.914 -0.075 0.000 2.343 408 V HA -0.266 3.855 4.120 0.001 0.000 0.247 408 V C 2.566 178.616 176.094 -0.074 0.000 1.051 408 V CA 2.062 64.305 62.300 -0.093 0.000 1.036 408 V CB -0.680 30.999 31.823 -0.240 0.000 0.654 408 V HN 0.571 nan 8.190 nan 0.000 0.451 409 L N -0.826 120.359 121.223 -0.062 0.000 2.044 409 L HA -0.168 4.173 4.340 0.001 0.000 0.205 409 L C 2.589 179.499 176.870 0.068 0.000 1.075 409 L CA 1.924 56.756 54.840 -0.012 0.000 0.747 409 L CB -0.770 41.282 42.059 -0.011 0.000 0.903 409 L HN 0.454 nan 8.230 nan 0.000 0.435 410 H N -0.171 118.863 119.070 -0.059 0.000 2.290 410 H HA -0.167 4.390 4.556 0.001 0.000 0.298 410 H C 2.282 177.614 175.328 0.005 0.000 1.087 410 H CA 2.145 58.152 56.048 -0.067 0.000 1.291 410 H CB -0.016 29.642 29.762 -0.174 0.000 1.369 410 H HN 0.177 nan 8.280 nan 0.000 0.492 411 S N -0.348 115.350 115.700 -0.004 0.000 2.387 411 S HA -0.069 4.402 4.470 0.001 0.000 0.226 411 S C 1.899 176.539 174.600 0.066 0.000 1.026 411 S CA 0.885 59.069 58.200 -0.027 0.000 0.972 411 S CB -0.366 62.905 63.200 0.119 0.000 0.814 411 S HN 0.283 nan 8.310 nan 0.000 0.477 412 F N 2.111 122.019 119.950 -0.070 0.000 2.102 412 F HA -0.090 4.438 4.527 0.002 0.000 0.298 412 F C 2.631 178.386 175.800 -0.076 0.000 1.105 412 F CA 1.005 58.981 58.000 -0.040 0.000 1.239 412 F CB -0.861 38.141 39.000 0.003 0.000 0.991 412 F HN 0.197 nan 8.300 nan 0.000 0.474 413 Q N -0.585 119.256 119.800 0.070 0.000 2.167 413 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 413 Q C 2.217 178.155 176.000 -0.103 0.000 0.970 413 Q CA 0.937 56.728 55.803 -0.020 0.000 0.855 413 Q CB -0.312 28.417 28.738 -0.016 0.000 0.911 413 Q HN 0.357 nan 8.270 nan 0.000 0.438 414 L N -0.603 120.501 121.223 -0.197 0.000 2.156 414 L HA -0.047 4.294 4.340 0.001 0.000 0.208 414 L C 1.557 178.344 176.870 -0.139 0.000 1.095 414 L CA 1.229 55.940 54.840 -0.216 0.000 0.770 414 L CB 0.015 41.864 42.059 -0.350 0.000 0.914 414 L HN 0.111 nan 8.230 nan 0.000 0.439 415 A N -1.945 120.795 122.820 -0.133 0.000 2.465 415 A HA 0.189 4.510 4.320 0.001 0.000 0.255 415 A C 0.137 177.645 177.584 -0.126 0.000 1.274 415 A CA -0.307 51.654 52.037 -0.127 0.000 0.920 415 A CB 0.040 18.952 19.000 -0.147 0.000 1.033 415 A HN 0.191 nan 8.150 nan 0.000 0.516 416 K N -0.453 119.885 120.400 -0.104 0.000 3.898 416 K HA -0.107 4.214 4.320 0.001 0.000 0.282 416 K C -0.921 175.624 176.600 -0.092 0.000 1.014 416 K CA 0.737 56.975 56.287 -0.083 0.000 0.848 416 K CB -2.486 29.970 32.500 -0.073 0.000 1.469 416 K HN 0.405 nan 8.250 nan 0.000 0.446 417 V N 0.831 120.695 119.914 -0.084 0.000 2.668 417 V HA 0.231 4.351 4.120 0.001 0.000 0.304 417 V C 0.538 176.674 176.094 0.069 0.000 1.071 417 V CA -0.969 61.288 62.300 -0.073 0.000 0.894 417 V CB 2.270 33.926 31.823 -0.279 0.000 1.008 417 V HN 0.426 nan 8.190 nan 0.000 0.425 418 T N 5.293 119.862 114.554 0.024 0.000 2.934 418 T HA 0.452 4.803 4.350 0.001 0.000 0.306 418 T C -0.332 174.485 174.700 0.195 0.000 1.042 418 T CA 0.663 62.721 62.100 -0.070 0.000 1.145 418 T CB 0.330 68.967 68.868 -0.385 0.000 0.982 418 T HN 0.585 nan 8.240 nan 0.000 0.544 419 I N 2.698 123.330 120.570 0.103 0.000 2.753 419 I HA 0.547 4.718 4.170 0.001 0.000 0.291 419 I C -1.539 174.653 176.117 0.125 0.000 1.425 419 I CA -0.682 60.738 61.300 0.201 0.000 1.039 419 I CB 1.957 40.052 38.000 0.158 0.000 1.349 419 I HN 0.495 nan 8.210 nan 0.000 0.430 420 V N 6.560 126.598 119.914 0.208 0.000 2.656 420 V HA 0.632 4.753 4.120 0.001 0.000 0.307 420 V C -1.009 175.161 176.094 0.126 0.000 1.051 420 V CA -0.257 62.153 62.300 0.183 0.000 0.893 420 V CB 2.101 34.117 31.823 0.322 0.000 0.999 420 V HN 0.933 nan 8.190 nan 0.000 0.426 421 D N 3.823 124.271 120.400 0.080 0.000 2.411 421 D HA 0.193 4.834 4.640 0.001 0.000 0.251 421 D C 1.119 177.437 176.300 0.030 0.000 1.201 421 D CA 0.259 54.289 54.000 0.052 0.000 0.996 421 D CB 0.428 41.225 40.800 -0.005 0.000 1.101 421 D HN 0.710 nan 8.370 nan 0.000 0.504 422 H N -1.113 117.889 119.070 -0.114 0.000 2.512 422 H HA -0.029 4.528 4.556 0.001 0.000 0.279 422 H C 1.092 176.328 175.328 -0.153 0.000 0.999 422 H CA 0.942 56.896 56.048 -0.156 0.000 1.283 422 H CB -0.541 29.078 29.762 -0.239 0.000 1.421 422 H HN 0.487 nan 8.280 nan 0.000 0.554 423 H N 1.333 120.188 119.070 -0.358 0.000 2.333 423 H HA 0.126 4.683 4.556 0.001 0.000 0.302 423 H C 2.447 177.752 175.328 -0.038 0.000 1.075 423 H CA 1.381 57.324 56.048 -0.174 0.000 1.348 423 H CB -0.270 29.369 29.762 -0.205 0.000 1.393 423 H HN 0.490 nan 8.280 nan 0.000 0.509 424 A N 1.531 124.404 122.820 0.088 0.000 1.898 424 A HA -0.054 4.267 4.320 0.001 0.000 0.216 424 A C 2.723 180.385 177.584 0.130 0.000 1.181 424 A CA 1.686 53.784 52.037 0.102 0.000 0.620 424 A CB -0.871 18.182 19.000 0.087 0.000 0.819 424 A HN 0.425 nan 8.150 nan 0.000 0.442 425 A N -0.096 122.804 122.820 0.132 0.000 1.892 425 A HA -0.174 4.146 4.320 0.001 0.000 0.218 425 A C 2.419 180.115 177.584 0.186 0.000 1.188 425 A CA 2.805 54.944 52.037 0.169 0.000 0.631 425 A CB -1.493 17.600 19.000 0.154 0.000 0.822 425 A HN 0.740 nan 8.150 nan 0.000 0.447 426 T N -2.463 112.184 114.554 0.155 0.000 2.951 426 T HA -0.014 4.337 4.350 0.001 0.000 0.268 426 T C 1.668 176.508 174.700 0.234 0.000 1.073 426 T CA 1.128 63.345 62.100 0.195 0.000 1.134 426 T CB -0.587 68.361 68.868 0.133 0.000 0.884 426 T HN 0.083 nan 8.240 nan 0.000 0.479 427 V N 2.967 122.989 119.914 0.181 0.000 2.295 427 V HA -0.186 3.935 4.120 0.001 0.000 0.246 427 V C 3.169 179.357 176.094 0.157 0.000 1.049 427 V CA 2.133 64.527 62.300 0.156 0.000 1.024 427 V CB -1.089 30.805 31.823 0.120 0.000 0.648 427 V HN 0.768 nan 8.190 nan 0.000 0.447 428 S N -0.475 115.328 115.700 0.172 0.000 2.428 428 S HA -0.168 4.303 4.470 0.001 0.000 0.230 428 S C 1.926 176.641 174.600 0.192 0.000 1.014 428 S CA 1.179 59.477 58.200 0.164 0.000 0.957 428 S CB -0.712 62.588 63.200 0.166 0.000 0.784 428 S HN 0.484 nan 8.310 nan 0.000 0.499 429 F N 2.497 122.525 119.950 0.130 0.000 2.134 429 F HA -0.002 4.525 4.527 0.001 0.000 0.299 429 F C 2.329 178.224 175.800 0.158 0.000 1.097 429 F CA 1.455 59.547 58.000 0.154 0.000 1.264 429 F CB -0.338 38.734 39.000 0.120 0.000 1.001 429 F HN 0.100 nan 8.300 nan 0.000 0.479 430 M N 0.040 119.727 119.600 0.144 0.000 2.108 430 M HA -0.218 4.263 4.480 0.001 0.000 0.261 430 M C 2.179 178.456 176.300 -0.037 0.000 1.066 430 M CA 1.578 56.910 55.300 0.053 0.000 1.107 430 M CB -1.333 31.339 32.600 0.119 0.000 1.356 430 M HN 0.060 nan 8.290 nan 0.000 0.406 431 K N -0.216 120.186 120.400 0.004 0.000 2.057 431 K HA -0.183 4.137 4.320 0.001 0.000 0.206 431 K C 1.954 178.521 176.600 -0.055 0.000 1.050 431 K CA 1.692 57.975 56.287 -0.006 0.000 0.935 431 K CB -0.793 31.730 32.500 0.039 0.000 0.715 431 K HN 0.418 nan 8.250 nan 0.000 0.439 432 H N 0.121 119.086 119.070 -0.174 0.000 2.387 432 H HA -0.010 4.547 4.556 0.001 0.000 0.299 432 H C 1.728 176.880 175.328 -0.293 0.000 1.099 432 H CA 2.099 58.006 56.048 -0.235 0.000 1.315 432 H CB -0.121 29.457 29.762 -0.307 0.000 1.380 432 H HN 0.154 nan 8.280 nan 0.000 0.513 433 L N -0.382 120.522 121.223 -0.532 0.000 2.046 433 L HA -0.153 4.188 4.340 0.001 0.000 0.208 433 L C 2.268 178.976 176.870 -0.269 0.000 1.077 433 L CA 1.847 56.430 54.840 -0.428 0.000 0.747 433 L CB -0.498 41.402 42.059 -0.265 0.000 0.896 433 L HN 0.365 nan 8.230 nan 0.000 0.432 434 D N -0.074 120.216 120.400 -0.183 0.000 2.123 434 D HA -0.189 4.452 4.640 0.001 0.000 0.196 434 D C 1.930 178.152 176.300 -0.130 0.000 0.992 434 D CA 1.115 55.043 54.000 -0.120 0.000 0.833 434 D CB 0.140 40.898 40.800 -0.071 0.000 0.954 434 D HN 0.183 nan 8.370 nan 0.000 0.455 435 N N 0.498 119.100 118.700 -0.163 0.000 2.084 435 N HA -0.127 4.614 4.740 0.001 0.000 0.190 435 N C 1.568 176.992 175.510 -0.144 0.000 1.030 435 N CA 0.784 53.763 53.050 -0.118 0.000 0.849 435 N CB -0.318 38.133 38.487 -0.060 0.000 1.012 435 N HN 0.299 nan 8.380 nan 0.000 0.423 436 E N 0.674 120.698 120.200 -0.292 0.000 2.265 436 E HA -0.181 4.170 4.350 0.001 0.000 0.196 436 E C 1.771 178.292 176.600 -0.131 0.000 0.996 436 E CA 0.685 56.942 56.400 -0.238 0.000 0.832 436 E CB 0.012 29.492 29.700 -0.367 0.000 0.756 436 E HN 0.390 nan 8.360 nan 0.000 0.491 437 Q N 1.045 120.772 119.800 -0.122 0.000 2.163 437 Q HA -0.025 4.316 4.340 0.001 0.000 0.198 437 Q C 1.741 177.707 176.000 -0.057 0.000 0.954 437 Q CA 1.292 57.048 55.803 -0.077 0.000 0.851 437 Q CB 0.151 28.844 28.738 -0.076 0.000 0.928 437 Q HN 0.050 nan 8.270 nan 0.000 0.459 438 K N -0.524 119.842 120.400 -0.057 0.000 2.057 438 K HA 0.003 4.324 4.320 0.001 0.000 0.206 438 K C 1.946 178.528 176.600 -0.030 0.000 1.050 438 K CA 1.242 57.505 56.287 -0.040 0.000 0.935 438 K CB -0.174 32.305 32.500 -0.036 0.000 0.715 438 K HN 0.256 nan 8.250 nan 0.000 0.439 439 A N 0.802 123.606 122.820 -0.028 0.000 1.874 439 A HA -0.034 4.287 4.320 0.001 0.000 0.214 439 A C 1.881 179.458 177.584 -0.012 0.000 1.189 439 A CA 1.142 53.175 52.037 -0.006 0.000 0.615 439 A CB -0.041 18.974 19.000 0.025 0.000 0.830 439 A HN 0.125 nan 8.150 nan 0.000 0.443 440 R N -2.612 117.872 120.500 -0.026 0.000 2.344 440 R HA 0.257 4.598 4.340 0.001 0.000 0.209 440 R C 0.984 177.274 176.300 -0.017 0.000 0.886 440 R CA 0.614 56.703 56.100 -0.017 0.000 1.040 440 R CB 0.608 30.898 30.300 -0.017 0.000 1.114 440 R HN 0.695 nan 8.270 nan 0.000 0.547 441 G N 0.599 109.383 108.800 -0.027 0.000 2.132 441 G HA2 -0.163 3.798 3.960 0.001 0.000 0.234 441 G HA3 -0.163 3.798 3.960 0.001 0.000 0.234 441 G C 0.164 175.065 174.900 0.003 0.000 0.989 441 G CA -0.119 44.964 45.100 -0.029 0.000 0.676 441 G HN 0.715 nan 8.290 nan 0.000 0.522 442 G N -2.279 106.528 108.800 0.011 0.000 2.328 442 G HA2 0.542 4.503 3.960 0.001 0.000 0.299 442 G HA3 0.542 4.503 3.960 0.001 0.000 0.299 442 G C -0.867 174.065 174.900 0.054 0.000 1.435 442 G CA 0.311 45.449 45.100 0.063 0.000 0.865 442 G HN 1.825 nan 8.290 nan 0.000 0.601 443 C N 2.296 121.650 119.300 0.090 0.000 2.446 443 C HA 0.865 5.326 4.460 0.001 0.000 0.329 443 C C -2.480 172.576 174.990 0.111 0.000 1.166 443 C CA -1.494 57.553 59.018 0.049 0.000 1.341 443 C CB 1.463 29.167 27.740 -0.060 0.000 1.970 443 C HN 0.701 nan 8.230 nan 0.000 0.452 444 P HA 0.562 nan 4.420 nan 0.000 0.285 444 P C -0.803 176.395 177.300 -0.169 0.000 1.259 444 P CA 0.226 63.043 63.100 -0.471 0.000 0.794 444 P CB 1.632 32.197 31.700 -1.891 0.000 0.940 445 A N 1.979 124.792 122.820 -0.012 0.000 2.609 445 A HA 0.535 4.856 4.320 0.001 0.000 0.291 445 A C -1.594 176.050 177.584 0.101 0.000 1.096 445 A CA -0.509 51.585 52.037 0.094 0.000 0.684 445 A CB 1.385 20.552 19.000 0.277 0.000 1.282 445 A HN 0.489 nan 8.150 nan 0.000 0.412 446 D N 0.416 120.868 120.400 0.088 0.000 2.461 446 D HA 0.186 4.827 4.640 0.001 0.000 0.240 446 D C 0.396 176.829 176.300 0.222 0.000 1.094 446 D CA -0.436 53.642 54.000 0.131 0.000 0.868 446 D CB 0.796 41.606 40.800 0.017 0.000 1.062 446 D HN 0.611 nan 8.370 nan 0.000 0.530 447 W N 4.251 125.596 121.300 0.075 0.000 2.342 447 W HA -0.153 4.508 4.660 0.001 0.000 0.297 447 W C 1.688 178.250 176.519 0.072 0.000 1.213 447 W CA 1.711 59.087 57.345 0.052 0.000 1.251 447 W CB 0.265 29.736 29.460 0.019 0.000 1.136 447 W HN 0.544 nan 8.180 nan 0.000 0.526 448 A N -1.582 121.501 122.820 0.438 0.000 2.119 448 A HA -0.065 4.255 4.320 0.001 0.000 0.216 448 A C 1.337 178.986 177.584 0.108 0.000 1.152 448 A CA 1.138 53.373 52.037 0.330 0.000 0.708 448 A CB -0.987 18.269 19.000 0.427 0.000 0.805 448 A HN 0.503 nan 8.150 nan 0.000 0.460 449 W N -0.986 120.280 121.300 -0.056 0.000 2.683 449 W HA 0.228 4.889 4.660 0.001 0.000 0.267 449 W C 1.791 178.210 176.519 -0.166 0.000 1.243 449 W CA -0.076 57.223 57.345 -0.077 0.000 1.380 449 W CB 0.077 29.522 29.460 -0.025 0.000 1.063 449 W HN 0.105 nan 8.180 nan 0.000 0.599 450 I N 0.022 120.580 120.570 -0.020 0.000 2.353 450 I HA -0.070 4.100 4.170 0.001 0.000 0.248 450 I C 0.634 176.563 176.117 -0.314 0.000 1.119 450 I CA 0.835 61.989 61.300 -0.244 0.000 1.417 450 I CB -1.403 36.364 38.000 -0.388 0.000 1.078 450 I HN -0.416 nan 8.210 nan 0.000 0.421 451 V N 4.180 123.821 119.914 -0.455 0.000 2.521 451 V HA 0.071 4.192 4.120 0.001 0.000 0.286 451 V C -1.806 174.125 176.094 -0.273 0.000 1.034 451 V CA -0.973 61.049 62.300 -0.464 0.000 1.045 451 V CB 0.140 31.429 31.823 -0.889 0.000 0.974 451 V HN 0.126 nan 8.190 nan 0.000 0.480 452 P HA 0.223 nan 4.420 nan 0.000 0.273 452 P C -2.159 175.026 177.300 -0.191 0.000 1.250 452 P CA -1.447 61.547 63.100 -0.176 0.000 0.793 452 P CB -0.068 31.540 31.700 -0.153 0.000 1.011 453 P HA 0.136 nan 4.420 nan 0.000 0.249 453 P C -0.058 177.136 177.300 -0.178 0.000 1.229 453 P CA 0.561 63.549 63.100 -0.188 0.000 0.788 453 P CB -0.136 31.446 31.700 -0.197 0.000 1.072 454 I N -6.517 113.918 120.570 -0.226 0.000 2.828 454 I HA 0.535 4.705 4.170 0.001 0.000 0.302 454 I C -0.086 175.950 176.117 -0.134 0.000 1.101 454 I CA -1.232 59.959 61.300 -0.181 0.000 1.031 454 I CB 1.873 39.747 38.000 -0.210 0.000 1.231 454 I HN -0.407 nan 8.210 nan 0.000 0.427 455 S N 1.922 117.586 115.700 -0.061 0.000 3.682 455 S HA -0.174 4.297 4.470 0.001 0.000 0.354 455 S C 1.260 175.851 174.600 -0.015 0.000 1.034 455 S CA 0.720 58.921 58.200 0.002 0.000 1.084 455 S CB -1.669 61.608 63.200 0.127 0.000 0.903 455 S HN 1.260 nan 8.310 nan 0.000 0.470 456 G N 2.389 111.146 108.800 -0.071 0.000 2.511 456 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 456 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 456 G C 1.494 176.307 174.900 -0.146 0.000 1.218 456 G CA 1.373 46.450 45.100 -0.038 0.000 0.788 456 G HN 1.232 nan 8.290 nan 0.000 0.560 457 S N 0.187 115.490 115.700 -0.662 0.000 2.507 457 S HA 0.037 4.508 4.470 0.001 0.000 0.235 457 S C 1.991 176.587 174.600 -0.007 0.000 0.988 457 S CA 0.716 58.454 58.200 -0.771 0.000 0.944 457 S CB -0.154 62.404 63.200 -1.070 0.000 0.762 457 S HN 0.039 nan 8.310 nan 0.000 0.526 458 L N 2.613 123.845 121.223 0.015 0.000 2.633 458 L HA 0.195 4.536 4.340 0.001 0.000 0.235 458 L C 1.245 178.250 176.870 0.225 0.000 1.163 458 L CA 0.708 55.631 54.840 0.138 0.000 0.859 458 L CB -1.641 40.520 42.059 0.170 0.000 0.973 458 L HN 0.647 nan 8.230 nan 0.000 0.451 459 T N -5.210 109.484 114.554 0.234 0.000 2.885 459 T HA 0.437 4.788 4.350 0.001 0.000 0.285 459 T C -1.868 173.024 174.700 0.321 0.000 1.019 459 T CA -1.961 60.289 62.100 0.250 0.000 1.010 459 T CB 2.201 71.172 68.868 0.170 0.000 1.022 459 T HN -0.218 nan 8.240 nan 0.000 0.466 460 P HA -0.081 nan 4.420 nan 0.000 0.220 460 P C 1.849 179.367 177.300 0.363 0.000 1.148 460 P CA 0.904 64.200 63.100 0.327 0.000 0.803 460 P CB -0.429 31.405 31.700 0.224 0.000 0.782 461 V N -3.656 116.418 119.914 0.266 0.000 2.490 461 V HA -0.205 3.915 4.120 0.001 0.000 0.250 461 V C 2.260 178.453 176.094 0.165 0.000 1.061 461 V CA 1.276 63.694 62.300 0.196 0.000 1.064 461 V CB -2.223 29.639 31.823 0.066 0.000 0.670 461 V HN -0.098 nan 8.190 nan 0.000 0.461 462 F N 1.668 121.615 119.950 -0.004 0.000 2.192 462 F HA -0.194 4.333 4.527 0.001 0.000 0.301 462 F C 2.360 178.257 175.800 0.160 0.000 1.079 462 F CA 2.317 60.305 58.000 -0.020 0.000 1.303 462 F CB -0.205 38.678 39.000 -0.195 0.000 1.024 462 F HN 0.313 nan 8.300 nan 0.000 0.494 463 H N -1.576 117.808 119.070 0.523 0.000 2.586 463 H HA 0.154 4.711 4.556 0.001 0.000 0.273 463 H C 0.222 175.799 175.328 0.415 0.000 0.997 463 H CA 0.122 56.451 56.048 0.468 0.000 1.177 463 H CB 0.102 30.112 29.762 0.414 0.000 1.471 463 H HN 0.214 nan 8.280 nan 0.000 0.538 464 Q N 1.943 122.018 119.800 0.458 0.000 2.347 464 Q HA 0.170 4.511 4.340 0.001 0.000 0.262 464 Q C -0.515 175.722 176.000 0.395 0.000 0.980 464 Q CA -0.408 55.617 55.803 0.370 0.000 0.867 464 Q CB 0.826 29.752 28.738 0.313 0.000 1.242 464 Q HN 0.169 nan 8.270 nan 0.000 0.453 465 E N 2.917 123.300 120.200 0.304 0.000 2.459 465 E HA 0.141 4.492 4.350 0.001 0.000 0.264 465 E C -0.560 176.186 176.600 0.244 0.000 1.055 465 E CA 0.783 57.316 56.400 0.221 0.000 0.957 465 E CB 0.555 30.365 29.700 0.183 0.000 0.952 465 E HN 0.621 nan 8.360 nan 0.000 0.448 466 M N 1.111 120.846 119.600 0.224 0.000 2.465 466 M HA 0.297 4.777 4.480 0.001 0.000 0.284 466 M C -1.488 174.937 176.300 0.209 0.000 1.212 466 M CA -0.803 54.647 55.300 0.249 0.000 0.910 466 M CB 2.235 35.035 32.600 0.334 0.000 1.725 466 M HN 0.138 nan 8.290 nan 0.000 0.477 467 V N 1.603 121.659 119.914 0.237 0.000 2.547 467 V HA 0.610 4.731 4.120 0.001 0.000 0.299 467 V C -0.596 175.685 176.094 0.312 0.000 1.040 467 V CA -0.724 61.744 62.300 0.280 0.000 0.913 467 V CB 1.860 33.892 31.823 0.349 0.000 0.992 467 V HN 0.823 nan 8.190 nan 0.000 0.449 468 N N 2.443 121.323 118.700 0.301 0.000 2.284 468 N HA 0.688 5.428 4.740 0.001 0.000 0.300 468 N C -1.277 174.378 175.510 0.242 0.000 1.047 468 N CA -0.433 52.688 53.050 0.118 0.000 0.821 468 N CB 2.026 40.562 38.487 0.081 0.000 1.337 468 N HN 0.723 nan 8.380 nan 0.000 0.482 469 Y N -0.356 119.971 120.300 0.045 0.000 2.818 469 Y HA 0.545 5.096 4.550 0.001 0.000 0.341 469 Y C -1.384 174.531 175.900 0.024 0.000 1.283 469 Y CA -1.205 56.915 58.100 0.034 0.000 1.075 469 Y CB 0.775 39.258 38.460 0.038 0.000 1.370 469 Y HN 0.191 nan 8.280 nan 0.000 0.448 470 I N 2.984 123.646 120.570 0.153 0.000 2.330 470 I HA 0.418 4.589 4.170 0.001 0.000 0.289 470 I C -0.882 175.302 176.117 0.112 0.000 1.001 470 I CA -0.370 60.969 61.300 0.065 0.000 1.193 470 I CB 1.193 39.224 38.000 0.051 0.000 1.345 470 I HN 0.381 nan 8.210 nan 0.000 0.461 471 L N 4.828 126.081 121.223 0.050 0.000 2.334 471 L HA 0.560 4.901 4.340 0.001 0.000 0.273 471 L C 0.052 176.927 176.870 0.009 0.000 1.013 471 L CA -0.570 54.306 54.840 0.060 0.000 0.816 471 L CB 1.988 44.081 42.059 0.056 0.000 1.278 471 L HN 0.486 nan 8.230 nan 0.000 0.431 472 S N 2.324 118.041 115.700 0.028 0.000 2.475 472 S HA 0.596 5.066 4.470 0.001 0.000 0.298 472 S C -2.449 172.176 174.600 0.041 0.000 1.119 472 S CA -1.397 56.809 58.200 0.010 0.000 1.085 472 S CB 1.510 64.730 63.200 0.034 0.000 1.028 472 S HN 0.262 nan 8.310 nan 0.000 0.489 473 P HA 0.417 nan 4.420 nan 0.000 0.268 473 P C -1.340 175.833 177.300 -0.212 0.000 1.208 473 P CA -0.156 62.862 63.100 -0.137 0.000 0.777 473 P CB 0.583 32.168 31.700 -0.192 0.000 0.875 474 A N 1.472 124.114 122.820 -0.296 0.000 2.594 474 A HA 0.680 5.001 4.320 0.001 0.000 0.295 474 A C -1.559 175.774 177.584 -0.419 0.000 1.071 474 A CA -0.511 51.357 52.037 -0.282 0.000 0.685 474 A CB 0.748 19.676 19.000 -0.120 0.000 1.285 474 A HN 0.297 nan 8.150 nan 0.000 0.405 475 F N 1.199 121.067 119.950 -0.138 0.000 2.408 475 F HA 0.648 5.176 4.527 0.001 0.000 0.344 475 F C 1.070 176.772 175.800 -0.164 0.000 1.112 475 F CA 0.081 57.988 58.000 -0.154 0.000 1.096 475 F CB 1.518 40.384 39.000 -0.224 0.000 1.129 475 F HN 0.490 nan 8.300 nan 0.000 0.486 476 R N 1.601 122.119 120.500 0.030 0.000 2.803 476 R HA 0.417 4.758 4.340 0.001 0.000 0.276 476 R C -1.313 174.917 176.300 -0.116 0.000 0.978 476 R CA -1.238 54.840 56.100 -0.037 0.000 0.939 476 R CB 1.875 32.188 30.300 0.022 0.000 1.179 476 R HN 0.475 nan 8.270 nan 0.000 0.472 477 Y N 1.471 121.805 120.300 0.057 0.000 2.397 477 Y HA 0.051 4.602 4.550 0.002 0.000 0.335 477 Y C 0.677 176.590 175.900 0.021 0.000 1.213 477 Y CA 0.422 58.545 58.100 0.039 0.000 1.391 477 Y CB 0.742 39.211 38.460 0.014 0.000 1.293 477 Y HN 0.417 nan 8.280 nan 0.000 0.557 478 Q N 1.529 121.442 119.800 0.188 0.000 2.462 478 Q HA 0.641 4.982 4.340 0.001 0.000 0.285 478 Q C -3.035 172.972 176.000 0.011 0.000 1.035 478 Q CA -2.499 53.350 55.803 0.076 0.000 0.799 478 Q CB 1.443 30.214 28.738 0.055 0.000 1.452 478 Q HN 0.287 nan 8.270 nan 0.000 0.404 479 P HA 0.080 nan 4.420 nan 0.000 0.267 479 P C -0.967 176.153 177.300 -0.300 0.000 1.200 479 P CA -0.027 62.973 63.100 -0.167 0.000 0.772 479 P CB 0.346 31.950 31.700 -0.159 0.000 0.855 480 D N 3.213 123.307 120.400 -0.511 0.000 2.425 480 D HA 0.014 4.655 4.640 0.001 0.000 0.247 480 D C -1.291 174.409 176.300 -1.000 0.000 1.147 480 D CA -0.984 52.422 54.000 -0.991 0.000 0.879 480 D CB 0.289 40.080 40.800 -1.682 0.000 1.179 480 D HN 0.215 nan 8.370 nan 0.000 0.456 481 P HA -0.038 nan 4.420 nan 0.000 0.220 481 P C 0.178 177.261 177.300 -0.360 0.000 1.148 481 P CA 0.717 63.535 63.100 -0.470 0.000 0.803 481 P CB 0.112 31.590 31.700 -0.370 0.000 0.782 482 W N 0.000 120.982 121.300 -0.530 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.166 57.345 -0.298 0.000 1.226 482 W CB 0.000 29.223 29.460 -0.395 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535