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 3i0f_1_A DATA FIRST_RESID 71 DATA SEQUENCE YPQPKVLTPS RKDVLVVTPW LAPIVWEGTF NIDILNEQFR LQNTTIGLTV DATA SEQUENCE FAIKKYVAFL KLFLETAEKH FMVGHRVHYY VFTDQPAAVP RVTLGTGRQL DATA SEQUENCE SVLEVGXXXX XXXXXMRRME MISDFSERRF LSEVDYLVCV DVDMEFRDHV DATA SEQUENCE GVEILTPLFG TLHPSFYGSS REAFTYERRP QSQAYIPKDE GDFYYMGAFF DATA SEQUENCE GGSVQEVQRL TRACHQAMMV DQANGIEAVW HDESHLNKYL LRHKPTKVLS DATA SEQUENCE PEYLWDQQLL GWPAVLRKLR FTAVPKN 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 71 Y HA 0.000 nan 4.550 nan 0.000 0.201 71 Y C 0.000 175.902 175.900 0.004 0.000 1.272 71 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 71 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 72 P HA 0.170 nan 4.420 nan 0.000 0.269 72 P C -0.968 176.444 177.300 0.187 0.000 1.209 72 P CA -0.442 62.742 63.100 0.139 0.000 0.776 72 P CB 0.701 32.457 31.700 0.094 0.000 0.876 73 Q N 2.897 122.752 119.800 0.090 0.000 2.332 73 Q HA 0.149 4.455 4.340 -0.057 0.000 0.263 73 Q C -1.977 174.076 176.000 0.088 0.000 0.979 73 Q CA -1.568 54.290 55.803 0.092 0.000 0.885 73 Q CB 0.196 28.956 28.738 0.037 0.000 1.218 73 Q HN 0.301 nan 8.270 nan 0.000 0.405 74 P HA 0.080 nan 4.420 nan 0.000 0.269 74 P C -1.247 176.078 177.300 0.041 0.000 1.215 74 P CA 0.029 63.165 63.100 0.061 0.000 0.780 74 P CB 0.513 32.250 31.700 0.061 0.000 0.898 75 K N 1.972 122.388 120.400 0.027 0.000 2.414 75 K HA 0.179 4.465 4.320 -0.057 0.000 0.251 75 K C 0.899 177.509 176.600 0.016 0.000 1.037 75 K CA -0.548 55.749 56.287 0.018 0.000 0.980 75 K CB 1.072 33.578 32.500 0.010 0.000 1.280 75 K HN 0.093 nan 8.250 nan 0.000 0.451 76 V N 2.180 122.104 119.914 0.017 0.000 2.469 76 V HA -0.193 3.893 4.120 -0.057 0.000 0.251 76 V C 1.629 177.730 176.094 0.011 0.000 1.064 76 V CA 1.545 63.854 62.300 0.016 0.000 1.066 76 V CB -0.254 31.579 31.823 0.017 0.000 0.667 76 V HN 0.578 nan 8.190 nan 0.000 0.461 77 L N -0.307 120.921 121.223 0.008 0.000 2.728 77 L HA 0.208 4.514 4.340 -0.057 0.000 0.235 77 L C 0.070 176.940 176.870 0.001 0.000 1.197 77 L CA 0.153 54.996 54.840 0.005 0.000 0.992 77 L CB -0.008 42.054 42.059 0.004 0.000 1.263 77 L HN 0.251 nan 8.230 nan 0.000 0.484 78 T N 1.199 115.753 114.554 0.001 0.000 2.890 78 T HA 0.348 4.664 4.350 -0.057 0.000 0.295 78 T C -2.377 172.318 174.700 -0.007 0.000 0.993 78 T CA -1.044 61.053 62.100 -0.005 0.000 0.979 78 T CB 1.959 70.823 68.868 -0.006 0.000 0.967 78 T HN -0.068 nan 8.240 nan 0.000 0.441 79 P HA 0.117 nan 4.420 nan 0.000 0.268 79 P C 0.995 178.281 177.300 -0.023 0.000 1.205 79 P CA -0.186 62.904 63.100 -0.016 0.000 0.771 79 P CB 0.907 32.592 31.700 -0.024 0.000 0.858 80 S N 2.904 118.592 115.700 -0.019 0.000 2.402 80 S HA -0.049 4.387 4.470 -0.057 0.000 0.229 80 S C 0.791 175.360 174.600 -0.052 0.000 1.021 80 S CA 0.472 58.658 58.200 -0.024 0.000 0.974 80 S CB -0.045 63.156 63.200 0.002 0.000 0.800 80 S HN 0.432 nan 8.310 nan 0.000 0.484 81 R N 0.771 121.229 120.500 -0.071 0.000 2.604 81 R HA 0.327 4.633 4.340 -0.057 0.000 0.281 81 R C -0.173 176.062 176.300 -0.109 0.000 1.020 81 R CA -0.552 55.474 56.100 -0.123 0.000 0.899 81 R CB 1.649 31.812 30.300 -0.229 0.000 1.205 81 R HN 0.315 nan 8.270 nan 0.000 0.450 82 K N 0.427 120.764 120.400 -0.105 0.000 2.358 82 K HA 0.044 4.330 4.320 -0.057 0.000 0.197 82 K C 0.224 176.767 176.600 -0.096 0.000 1.025 82 K CA 0.458 56.695 56.287 -0.083 0.000 1.104 82 K CB 0.518 32.983 32.500 -0.058 0.000 0.855 82 K HN 0.480 nan 8.250 nan 0.000 0.531 83 D N 0.781 121.092 120.400 -0.149 0.000 2.441 83 D HA 0.037 4.643 4.640 -0.057 0.000 0.210 83 D C 0.821 176.997 176.300 -0.208 0.000 1.102 83 D CA -0.167 53.744 54.000 -0.150 0.000 0.840 83 D CB 0.143 40.854 40.800 -0.149 0.000 0.990 83 D HN 0.055 nan 8.370 nan 0.000 0.505 84 V N -2.593 117.134 119.914 -0.311 0.000 3.159 84 V HA 0.532 4.618 4.120 -0.057 0.000 0.308 84 V C -0.803 175.163 176.094 -0.213 0.000 1.190 84 V CA -1.515 60.560 62.300 -0.376 0.000 1.037 84 V CB 2.016 33.148 31.823 -1.152 0.000 1.060 84 V HN -0.025 nan 8.190 nan 0.000 0.437 85 L N 2.645 123.851 121.223 -0.028 0.000 2.360 85 L HA 0.527 4.833 4.340 -0.057 0.000 0.276 85 L C 0.886 177.868 176.870 0.186 0.000 1.121 85 L CA 0.882 55.784 54.840 0.103 0.000 0.845 85 L CB 1.453 43.637 42.059 0.208 0.000 1.143 85 L HN 0.890 nan 8.230 nan 0.000 0.452 86 V N 3.361 123.355 119.914 0.133 0.000 3.528 86 V HA 0.403 4.489 4.120 -0.057 0.000 0.294 86 V C 0.128 176.304 176.094 0.136 0.000 1.404 86 V CA 0.193 62.619 62.300 0.209 0.000 1.065 86 V CB 0.397 32.310 31.823 0.149 0.000 0.904 86 V HN 0.476 nan 8.190 nan 0.000 0.435 87 V N 1.620 121.581 119.914 0.079 0.000 2.777 87 V HA 0.654 4.740 4.120 -0.057 0.000 0.306 87 V C 0.247 176.309 176.094 -0.053 0.000 1.112 87 V CA 0.477 62.776 62.300 -0.001 0.000 0.917 87 V CB 2.271 34.093 31.823 -0.003 0.000 1.018 87 V HN 0.671 nan 8.190 nan 0.000 0.426 88 T N 4.367 118.789 114.554 -0.220 0.000 2.766 88 T HA 0.397 4.713 4.350 -0.057 0.000 0.295 88 T C -1.839 172.662 174.700 -0.332 0.000 1.024 88 T CA -0.905 60.954 62.100 -0.402 0.000 1.018 88 T CB 1.049 69.165 68.868 -1.252 0.000 1.002 88 T HN 0.564 nan 8.240 nan 0.000 0.532 89 P HA 0.106 nan 4.420 nan 0.000 0.234 89 P C 0.429 177.829 177.300 0.168 0.000 1.167 89 P CA 0.498 63.626 63.100 0.046 0.000 0.763 89 P CB -0.320 31.471 31.700 0.151 0.000 0.835 90 W N -1.254 120.113 121.300 0.110 0.000 3.194 90 W HA 0.515 5.139 4.660 -0.061 0.000 0.408 90 W C -0.132 176.443 176.519 0.094 0.000 1.072 90 W CA -0.582 56.817 57.345 0.090 0.000 1.953 90 W CB -0.887 28.624 29.460 0.085 0.000 1.091 90 W HN -0.329 nan 8.180 nan 0.000 0.699 91 L N 0.417 121.590 121.223 -0.083 0.000 3.898 91 L HA -0.251 4.055 4.340 -0.057 0.000 0.407 91 L C 0.619 177.452 176.870 -0.061 0.000 1.207 91 L CA 0.528 55.342 54.840 -0.044 0.000 0.931 91 L CB -2.213 39.876 42.059 0.051 0.000 2.014 91 L HN 0.391 nan 8.230 nan 0.000 0.858 92 A N -0.293 122.382 122.820 -0.241 0.000 2.289 92 A HA 0.720 5.006 4.320 -0.057 0.000 0.298 92 A C -2.100 175.418 177.584 -0.111 0.000 1.208 92 A CA -1.320 50.651 52.037 -0.109 0.000 0.845 92 A CB 0.408 19.365 19.000 -0.072 0.000 1.125 92 A HN 0.007 nan 8.150 nan 0.000 0.517 93 P HA 0.168 nan 4.420 nan 0.000 0.268 93 P C -0.750 176.524 177.300 -0.044 0.000 1.205 93 P CA 0.414 63.504 63.100 -0.016 0.000 0.771 93 P CB 0.383 32.085 31.700 0.004 0.000 0.858 94 I N 2.790 123.359 120.570 -0.001 0.000 2.312 94 I HA 0.168 4.304 4.170 -0.057 0.000 0.290 94 I C -0.145 175.954 176.117 -0.030 0.000 1.008 94 I CA -0.961 60.306 61.300 -0.054 0.000 1.226 94 I CB 1.376 39.403 38.000 0.045 0.000 1.371 94 I HN -0.030 nan 8.210 nan 0.000 0.468 95 V N 6.455 126.240 119.914 -0.215 0.000 2.372 95 V HA 0.159 4.245 4.120 -0.057 0.000 0.261 95 V C -0.586 175.469 176.094 -0.066 0.000 1.055 95 V CA -0.208 62.038 62.300 -0.090 0.000 0.930 95 V CB -0.501 31.150 31.823 -0.287 0.000 1.031 95 V HN 0.572 nan 8.190 nan 0.000 0.479 96 W N 1.823 123.247 121.300 0.206 0.000 2.820 96 W HA 0.604 5.221 4.660 -0.071 0.000 0.350 96 W C 0.206 176.828 176.519 0.172 0.000 1.116 96 W CA -1.082 56.368 57.345 0.175 0.000 1.146 96 W CB 0.849 30.339 29.460 0.050 0.000 1.433 96 W HN 0.363 nan 8.180 nan 0.000 0.561 97 E N 0.506 120.898 120.200 0.320 0.000 2.415 97 E HA 0.360 4.676 4.350 -0.057 0.000 0.263 97 E C 1.029 177.600 176.600 -0.049 0.000 0.995 97 E CA 1.882 58.299 56.400 0.028 0.000 0.915 97 E CB 0.372 30.082 29.700 0.017 0.000 0.951 97 E HN 0.672 nan 8.360 nan 0.000 0.449 98 G N 2.816 111.468 108.800 -0.247 0.000 2.194 98 G HA2 -0.316 3.610 3.960 -0.057 0.000 0.236 98 G HA3 -0.316 3.610 3.960 -0.057 0.000 0.236 98 G C 0.924 175.754 174.900 -0.116 0.000 0.987 98 G CA 0.760 45.757 45.100 -0.171 0.000 0.635 98 G HN 0.807 nan 8.290 nan 0.000 0.520 99 T N -1.379 113.145 114.554 -0.050 0.000 3.081 99 T HA 0.569 4.885 4.350 -0.057 0.000 0.250 99 T C 0.579 175.359 174.700 0.134 0.000 1.100 99 T CA 0.853 63.007 62.100 0.090 0.000 1.038 99 T CB -0.168 68.846 68.868 0.243 0.000 0.962 99 T HN 1.391 nan 8.240 nan 0.000 0.516 100 F N -0.430 119.529 119.950 0.015 0.000 2.588 100 F HA 0.730 5.221 4.527 -0.059 0.000 0.310 100 F C -0.997 174.778 175.800 -0.042 0.000 1.082 100 F CA -1.904 56.087 58.000 -0.015 0.000 0.929 100 F CB 1.016 40.010 39.000 -0.011 0.000 1.254 100 F HN -0.241 nan 8.300 nan 0.000 0.455 101 N N 2.899 121.646 118.700 0.079 0.000 2.527 101 N HA 0.172 4.878 4.740 -0.057 0.000 0.236 101 N C 0.403 175.978 175.510 0.109 0.000 0.999 101 N CA -0.378 52.666 53.050 -0.011 0.000 0.935 101 N CB 1.092 39.503 38.487 -0.126 0.000 1.132 101 N HN 0.901 nan 8.380 nan 0.000 0.511 102 I N 2.893 123.569 120.570 0.177 0.000 2.567 102 I HA -0.166 3.970 4.170 -0.057 0.000 0.257 102 I C 1.169 177.342 176.117 0.093 0.000 1.184 102 I CA 1.208 62.622 61.300 0.190 0.000 1.451 102 I CB 0.031 38.103 38.000 0.120 0.000 1.089 102 I HN 0.488 nan 8.210 nan 0.000 0.441 103 D N 0.214 120.636 120.400 0.037 0.000 2.144 103 D HA -0.134 4.472 4.640 -0.057 0.000 0.200 103 D C 2.328 178.637 176.300 0.016 0.000 0.978 103 D CA 1.442 55.464 54.000 0.036 0.000 0.833 103 D CB -0.070 40.753 40.800 0.038 0.000 0.961 103 D HN 0.389 nan 8.370 nan 0.000 0.470 104 I N 0.528 121.053 120.570 -0.074 0.000 2.233 104 I HA -0.203 3.933 4.170 -0.057 0.000 0.243 104 I C 2.411 178.544 176.117 0.026 0.000 1.093 104 I CA 0.585 61.825 61.300 -0.101 0.000 1.380 104 I CB -0.109 37.730 38.000 -0.268 0.000 1.067 104 I HN -0.060 nan 8.210 nan 0.000 0.413 105 L N 0.420 121.691 121.223 0.081 0.000 2.046 105 L HA -0.224 4.082 4.340 -0.057 0.000 0.208 105 L C 2.327 179.378 176.870 0.302 0.000 1.077 105 L CA 1.233 56.191 54.840 0.196 0.000 0.747 105 L CB -0.773 41.378 42.059 0.154 0.000 0.896 105 L HN 0.299 nan 8.230 nan 0.000 0.432 106 N N 0.024 118.857 118.700 0.222 0.000 2.120 106 N HA -0.235 4.471 4.740 -0.057 0.000 0.188 106 N C 1.783 177.447 175.510 0.258 0.000 1.024 106 N CA 1.356 54.586 53.050 0.301 0.000 0.852 106 N CB -0.133 38.485 38.487 0.217 0.000 1.003 106 N HN 0.381 nan 8.380 nan 0.000 0.424 107 E N 0.905 121.197 120.200 0.153 0.000 2.058 107 E HA -0.201 4.115 4.350 -0.057 0.000 0.194 107 E C 1.805 178.465 176.600 0.099 0.000 0.997 107 E CA 1.237 57.703 56.400 0.110 0.000 0.801 107 E CB 0.052 29.799 29.700 0.079 0.000 0.746 107 E HN 0.412 nan 8.360 nan 0.000 0.450 108 Q N -0.856 118.988 119.800 0.073 0.000 2.084 108 Q HA -0.167 4.139 4.340 -0.057 0.000 0.202 108 Q C 1.977 177.917 176.000 -0.100 0.000 0.978 108 Q CA 1.617 57.383 55.803 -0.062 0.000 0.844 108 Q CB -0.121 28.507 28.738 -0.183 0.000 0.898 108 Q HN 0.351 nan 8.270 nan 0.000 0.426 109 F N -0.010 119.979 119.950 0.066 0.000 2.293 109 F HA -0.030 4.463 4.527 -0.057 0.000 0.297 109 F C 2.304 178.200 175.800 0.160 0.000 1.089 109 F CA 0.487 58.536 58.000 0.081 0.000 1.377 109 F CB 0.153 39.128 39.000 -0.041 0.000 1.051 109 F HN -0.089 nan 8.300 nan 0.000 0.511 110 R N 0.373 121.085 120.500 0.353 0.000 2.115 110 R HA -0.049 4.257 4.340 -0.057 0.000 0.230 110 R C 2.181 178.549 176.300 0.114 0.000 1.111 110 R CA 0.814 57.032 56.100 0.196 0.000 0.976 110 R CB -1.112 29.235 30.300 0.079 0.000 0.870 110 R HN 0.355 nan 8.270 nan 0.000 0.445 111 L N 0.962 122.234 121.223 0.083 0.000 2.265 111 L HA -0.152 4.154 4.340 -0.057 0.000 0.215 111 L C 1.637 178.530 176.870 0.039 0.000 1.117 111 L CA 1.071 55.935 54.840 0.041 0.000 0.782 111 L CB -0.132 41.937 42.059 0.015 0.000 0.914 111 L HN 0.066 nan 8.230 nan 0.000 0.441 112 Q N -0.805 119.028 119.800 0.055 0.000 2.319 112 Q HA 0.036 4.342 4.340 -0.057 0.000 0.202 112 Q C 0.143 176.202 176.000 0.099 0.000 0.896 112 Q CA -0.094 55.745 55.803 0.059 0.000 0.942 112 Q CB -0.075 28.690 28.738 0.045 0.000 1.083 112 Q HN 0.307 nan 8.270 nan 0.000 0.510 113 N N 1.300 120.069 118.700 0.116 0.000 2.714 113 N HA -0.135 4.571 4.740 -0.057 0.000 0.253 113 N C -1.196 174.409 175.510 0.159 0.000 1.024 113 N CA 0.693 53.815 53.050 0.119 0.000 0.726 113 N CB -1.055 37.478 38.487 0.077 0.000 0.908 113 N HN 0.051 nan 8.380 nan 0.000 0.542 114 T N 1.207 115.904 114.554 0.238 0.000 2.916 114 T HA 0.240 4.556 4.350 -0.057 0.000 0.303 114 T C 0.400 175.232 174.700 0.220 0.000 1.025 114 T CA 0.333 62.600 62.100 0.278 0.000 1.142 114 T CB 0.659 69.769 68.868 0.404 0.000 0.947 114 T HN 0.228 nan 8.240 nan 0.000 0.544 115 T N 3.992 118.668 114.554 0.204 0.000 2.792 115 T HA 0.554 4.870 4.350 -0.057 0.000 0.280 115 T C -0.213 174.612 174.700 0.208 0.000 0.990 115 T CA -0.526 61.677 62.100 0.172 0.000 0.960 115 T CB 0.604 69.565 68.868 0.156 0.000 0.939 115 T HN 0.304 nan 8.240 nan 0.000 0.439 116 I N 2.561 123.230 120.570 0.166 0.000 2.354 116 I HA 0.534 4.670 4.170 -0.057 0.000 0.292 116 I C 0.882 177.155 176.117 0.261 0.000 0.989 116 I CA -0.282 61.139 61.300 0.203 0.000 1.188 116 I CB 1.507 39.540 38.000 0.054 0.000 1.342 116 I HN 0.708 nan 8.210 nan 0.000 0.457 117 G N 5.783 114.793 108.800 0.351 0.000 2.367 117 G HA2 0.614 4.540 3.960 -0.057 0.000 0.314 117 G HA3 0.614 4.540 3.960 -0.057 0.000 0.314 117 G C -1.349 173.805 174.900 0.423 0.000 1.130 117 G CA -0.392 44.992 45.100 0.473 0.000 0.864 117 G HN 0.452 nan 8.290 nan 0.000 0.486 118 L N 2.331 123.788 121.223 0.390 0.000 2.349 118 L HA 0.613 4.919 4.340 -0.057 0.000 0.278 118 L C 0.598 177.670 176.870 0.337 0.000 0.996 118 L CA -0.479 54.529 54.840 0.280 0.000 0.825 118 L CB 1.875 43.995 42.059 0.101 0.000 1.243 118 L HN 0.649 nan 8.230 nan 0.000 0.412 119 T N 2.017 116.716 114.554 0.241 0.000 2.907 119 T HA 0.745 5.061 4.350 -0.057 0.000 0.284 119 T C -0.566 174.203 174.700 0.115 0.000 1.004 119 T CA -0.729 61.490 62.100 0.199 0.000 1.063 119 T CB 1.678 70.622 68.868 0.126 0.000 0.992 119 T HN 0.592 nan 8.240 nan 0.000 0.483 120 V N 3.050 122.994 119.914 0.050 0.000 2.891 120 V HA 0.628 4.714 4.120 -0.057 0.000 0.304 120 V C -2.021 174.008 176.094 -0.108 0.000 1.171 120 V CA -1.104 61.166 62.300 -0.050 0.000 0.943 120 V CB 1.728 33.337 31.823 -0.357 0.000 1.037 120 V HN 0.912 nan 8.190 nan 0.000 0.427 121 F N 4.843 124.737 119.950 -0.093 0.000 2.436 121 F HA 0.846 5.339 4.527 -0.056 0.000 0.340 121 F C 0.569 176.338 175.800 -0.052 0.000 1.113 121 F CA -0.194 57.777 58.000 -0.047 0.000 1.022 121 F CB 2.184 41.107 39.000 -0.128 0.000 1.128 121 F HN 0.674 nan 8.300 nan 0.000 0.466 122 A N 5.482 128.366 122.820 0.106 0.000 2.702 122 A HA 0.690 4.976 4.320 -0.057 0.000 0.305 122 A C -1.178 176.481 177.584 0.126 0.000 1.213 122 A CA -0.431 51.685 52.037 0.131 0.000 0.745 122 A CB -0.044 19.008 19.000 0.088 0.000 1.161 122 A HN 0.495 nan 8.150 nan 0.000 0.445 123 I N 1.825 122.467 120.570 0.119 0.000 2.493 123 I HA 0.425 4.561 4.170 -0.057 0.000 0.298 123 I C 0.814 176.997 176.117 0.110 0.000 0.998 123 I CA -0.303 61.048 61.300 0.086 0.000 1.137 123 I CB 1.221 39.250 38.000 0.048 0.000 1.310 123 I HN 0.904 nan 8.210 nan 0.000 0.445 124 K N 3.402 123.859 120.400 0.095 0.000 1.779 124 K HA -0.291 3.995 4.320 -0.057 0.000 0.128 124 K C 1.076 177.767 176.600 0.152 0.000 1.288 124 K CA 1.626 57.977 56.287 0.107 0.000 0.398 124 K CB -0.789 31.771 32.500 0.100 0.000 0.609 124 K HN 0.540 nan 8.250 nan 0.000 0.874 125 K N 0.205 120.727 120.400 0.203 0.000 2.362 125 K HA -0.092 4.194 4.320 -0.057 0.000 0.200 125 K C 1.860 178.539 176.600 0.132 0.000 1.046 125 K CA 1.326 57.692 56.287 0.130 0.000 0.952 125 K CB -0.137 32.414 32.500 0.085 0.000 0.753 125 K HN 0.292 nan 8.250 nan 0.000 0.466 126 Y N 0.613 120.968 120.300 0.091 0.000 2.578 126 Y HA -0.105 4.410 4.550 -0.058 0.000 0.297 126 Y C 2.043 178.045 175.900 0.169 0.000 1.176 126 Y CA -0.028 58.219 58.100 0.245 0.000 1.315 126 Y CB -0.515 38.118 38.460 0.288 0.000 1.031 126 Y HN -0.109 nan 8.280 nan 0.000 0.524 127 V N -2.535 117.491 119.914 0.187 0.000 2.688 127 V HA -0.230 3.856 4.120 -0.057 0.000 0.256 127 V C 2.227 178.332 176.094 0.017 0.000 1.084 127 V CA 1.532 63.886 62.300 0.090 0.000 1.103 127 V CB -1.333 30.518 31.823 0.046 0.000 0.688 127 V HN 0.277 nan 8.190 nan 0.000 0.480 128 A N -0.130 122.632 122.820 -0.097 0.000 2.070 128 A HA 0.029 4.315 4.320 -0.057 0.000 0.220 128 A C 1.864 179.313 177.584 -0.224 0.000 1.159 128 A CA 1.671 53.574 52.037 -0.225 0.000 0.656 128 A CB -0.875 17.893 19.000 -0.387 0.000 0.800 128 A HN 0.622 nan 8.150 nan 0.000 0.453 129 F N -0.666 119.272 119.950 -0.020 0.000 2.780 129 F HA 0.139 4.633 4.527 -0.055 0.000 0.299 129 F C 1.759 177.596 175.800 0.061 0.000 1.146 129 F CA 0.154 58.157 58.000 0.004 0.000 1.428 129 F CB -0.084 38.910 39.000 -0.008 0.000 1.115 129 F HN 0.107 nan 8.300 nan 0.000 0.583 130 L N 0.105 121.440 121.223 0.187 0.000 2.093 130 L HA -0.199 4.107 4.340 -0.057 0.000 0.208 130 L C 2.539 179.509 176.870 0.168 0.000 1.085 130 L CA 1.316 56.243 54.840 0.145 0.000 0.755 130 L CB -0.468 41.619 42.059 0.047 0.000 0.904 130 L HN 0.076 nan 8.230 nan 0.000 0.435 131 K N 0.438 120.902 120.400 0.108 0.000 2.002 131 K HA -0.238 4.048 4.320 -0.057 0.000 0.209 131 K C 2.148 178.819 176.600 0.118 0.000 1.048 131 K CA 1.570 57.904 56.287 0.078 0.000 0.930 131 K CB -0.150 32.375 32.500 0.040 0.000 0.714 131 K HN 0.069 nan 8.250 nan 0.000 0.438 132 L N 0.732 122.046 121.223 0.152 0.000 2.093 132 L HA -0.051 4.255 4.340 -0.057 0.000 0.208 132 L C 2.008 179.012 176.870 0.223 0.000 1.085 132 L CA 1.404 56.341 54.840 0.162 0.000 0.755 132 L CB -0.598 41.558 42.059 0.161 0.000 0.904 132 L HN 0.274 nan 8.230 nan 0.000 0.435 133 F N -0.446 119.585 119.950 0.136 0.000 2.095 133 F HA -0.247 4.245 4.527 -0.058 0.000 0.298 133 F C 2.003 177.894 175.800 0.151 0.000 1.104 133 F CA 1.943 60.052 58.000 0.181 0.000 1.232 133 F CB -0.166 38.918 39.000 0.141 0.000 0.987 133 F HN 0.037 nan 8.300 nan 0.000 0.475 134 L N -0.098 121.273 121.223 0.247 0.000 2.072 134 L HA -0.143 4.163 4.340 -0.057 0.000 0.205 134 L C 2.379 179.208 176.870 -0.068 0.000 1.079 134 L CA 1.380 56.198 54.840 -0.037 0.000 0.752 134 L CB -0.742 41.263 42.059 -0.090 0.000 0.906 134 L HN 0.151 nan 8.230 nan 0.000 0.436 135 E N -0.195 120.011 120.200 0.009 0.000 2.085 135 E HA -0.229 4.087 4.350 -0.057 0.000 0.194 135 E C 2.141 178.749 176.600 0.014 0.000 0.994 135 E CA 2.038 58.444 56.400 0.009 0.000 0.801 135 E CB -0.113 29.608 29.700 0.035 0.000 0.743 135 E HN 0.584 nan 8.360 nan 0.000 0.453 136 T N -1.134 113.464 114.554 0.072 0.000 2.904 136 T HA 0.062 4.378 4.350 -0.057 0.000 0.267 136 T C 2.084 176.820 174.700 0.060 0.000 1.059 136 T CA 0.789 62.987 62.100 0.164 0.000 1.137 136 T CB -0.118 68.942 68.868 0.320 0.000 0.879 136 T HN 0.145 nan 8.240 nan 0.000 0.467 137 A N 2.041 124.777 122.820 -0.140 0.000 1.940 137 A HA -0.115 4.171 4.320 -0.057 0.000 0.219 137 A C 2.430 179.892 177.584 -0.204 0.000 1.176 137 A CA 1.479 53.192 52.037 -0.541 0.000 0.631 137 A CB -0.579 18.125 19.000 -0.493 0.000 0.814 137 A HN 0.455 nan 8.150 nan 0.000 0.446 138 E N 0.072 120.232 120.200 -0.067 0.000 2.204 138 E HA -0.137 4.179 4.350 -0.057 0.000 0.195 138 E C 1.774 178.305 176.600 -0.115 0.000 0.990 138 E CA 1.116 57.499 56.400 -0.027 0.000 0.821 138 E CB -0.196 29.498 29.700 -0.009 0.000 0.750 138 E HN 0.675 nan 8.360 nan 0.000 0.477 139 K N -0.602 119.679 120.400 -0.198 0.000 2.305 139 K HA -0.007 4.279 4.320 -0.057 0.000 0.199 139 K C 1.350 177.623 176.600 -0.545 0.000 1.047 139 K CA 0.663 56.715 56.287 -0.393 0.000 0.976 139 K CB 0.299 32.464 32.500 -0.558 0.000 0.765 139 K HN 0.179 nan 8.250 nan 0.000 0.474 140 H N -2.325 116.683 119.070 -0.103 0.000 3.643 140 H HA 0.087 4.610 4.556 -0.055 0.000 0.256 140 H C -0.672 174.501 175.328 -0.258 0.000 1.107 140 H CA -0.316 55.663 56.048 -0.114 0.000 1.175 140 H CB 0.428 30.190 29.762 0.002 0.000 1.519 140 H HN -0.024 nan 8.280 nan 0.000 0.565 141 F N 3.689 123.350 119.950 -0.481 0.000 2.371 141 F HA 0.297 4.789 4.527 -0.058 0.000 0.363 141 F C 0.623 176.219 175.800 -0.340 0.000 1.122 141 F CA -0.602 57.047 58.000 -0.584 0.000 1.129 141 F CB 0.391 38.813 39.000 -0.963 0.000 1.173 141 F HN -0.046 nan 8.300 nan 0.000 0.489 142 M N 4.749 123.891 119.600 -0.763 0.000 2.576 142 M HA -0.177 4.269 4.480 -0.057 0.000 0.200 142 M C -0.624 175.559 176.300 -0.196 0.000 0.487 142 M CA 0.311 55.254 55.300 -0.594 0.000 0.553 142 M CB -2.848 29.242 32.600 -0.851 0.000 2.042 142 M HN 0.173 nan 8.290 nan 0.000 0.758 143 V N 0.353 120.185 119.914 -0.136 0.000 2.585 143 V HA 0.416 4.502 4.120 -0.057 0.000 0.296 143 V C 1.740 177.803 176.094 -0.051 0.000 1.035 143 V CA 1.505 63.762 62.300 -0.072 0.000 1.084 143 V CB 0.949 32.738 31.823 -0.056 0.000 0.953 143 V HN 0.951 nan 8.190 nan 0.000 0.483 144 G N 3.057 111.794 108.800 -0.105 0.000 2.195 144 G HA2 -0.187 3.739 3.960 -0.057 0.000 0.246 144 G HA3 -0.187 3.739 3.960 -0.057 0.000 0.246 144 G C 0.193 174.870 174.900 -0.371 0.000 0.984 144 G CA 0.108 45.079 45.100 -0.215 0.000 0.633 144 G HN 0.727 nan 8.290 nan 0.000 0.525 145 H N -0.011 119.004 119.070 -0.092 0.000 2.615 145 H HA 0.516 5.038 4.556 -0.056 0.000 0.346 145 H C 0.528 175.810 175.328 -0.077 0.000 1.200 145 H CA -0.690 55.310 56.048 -0.080 0.000 1.264 145 H CB 0.919 30.600 29.762 -0.135 0.000 1.699 145 H HN 0.163 nan 8.280 nan 0.000 0.567 146 R N 0.770 121.325 120.500 0.092 0.000 2.389 146 R HA 0.368 4.674 4.340 -0.057 0.000 0.295 146 R C -0.797 175.513 176.300 0.016 0.000 1.075 146 R CA -0.335 55.787 56.100 0.037 0.000 1.005 146 R CB 0.683 31.022 30.300 0.064 0.000 0.987 146 R HN 0.157 nan 8.270 nan 0.000 0.452 147 V N 2.628 122.514 119.914 -0.047 0.000 2.709 147 V HA 0.232 4.318 4.120 -0.057 0.000 0.308 147 V C -0.979 175.022 176.094 -0.154 0.000 1.062 147 V CA -0.795 61.442 62.300 -0.105 0.000 0.901 147 V CB 1.958 33.640 31.823 -0.235 0.000 1.003 147 V HN 0.786 nan 8.190 nan 0.000 0.425 148 H N 3.162 122.113 119.070 -0.199 0.000 2.727 148 H HA 0.563 5.085 4.556 -0.057 0.000 0.330 148 H C -1.397 173.676 175.328 -0.426 0.000 0.986 148 H CA -0.546 55.310 56.048 -0.321 0.000 1.251 148 H CB 1.051 30.683 29.762 -0.217 0.000 1.493 148 H HN 0.626 nan 8.280 nan 0.000 0.515 149 Y N 3.849 124.109 120.300 -0.067 0.000 2.319 149 Y HA 0.139 4.655 4.550 -0.057 0.000 0.328 149 Y C -0.612 175.115 175.900 -0.288 0.000 1.133 149 Y CA -0.256 57.804 58.100 -0.066 0.000 1.265 149 Y CB 0.640 39.090 38.460 -0.016 0.000 1.218 149 Y HN 0.562 nan 8.280 nan 0.000 0.508 150 Y N 1.587 122.001 120.300 0.190 0.000 2.338 150 Y HA 0.455 4.971 4.550 -0.057 0.000 0.328 150 Y C -0.705 175.055 175.900 -0.232 0.000 0.965 150 Y CA -1.092 56.944 58.100 -0.108 0.000 1.208 150 Y CB 1.256 39.560 38.460 -0.259 0.000 1.132 150 Y HN 0.244 nan 8.280 nan 0.000 0.469 151 V N 5.340 125.153 119.914 -0.167 0.000 2.333 151 V HA 0.246 4.332 4.120 -0.057 0.000 0.274 151 V C -0.515 175.377 176.094 -0.337 0.000 1.028 151 V CA -0.734 61.457 62.300 -0.182 0.000 0.851 151 V CB -0.132 31.616 31.823 -0.124 0.000 1.000 151 V HN 0.478 nan 8.190 nan 0.000 0.456 152 F N 3.397 123.050 119.950 -0.496 0.000 2.411 152 F HA 0.608 5.101 4.527 -0.056 0.000 0.355 152 F C 0.645 176.262 175.800 -0.305 0.000 1.117 152 F CA 0.079 57.751 58.000 -0.547 0.000 1.139 152 F CB 1.627 39.889 39.000 -1.231 0.000 1.120 152 F HN 0.441 nan 8.300 nan 0.000 0.493 153 T N 1.348 115.894 114.554 -0.013 0.000 2.889 153 T HA 0.212 4.528 4.350 -0.057 0.000 0.315 153 T C -0.007 174.712 174.700 0.032 0.000 1.291 153 T CA -0.780 61.331 62.100 0.020 0.000 1.028 153 T CB 1.125 69.988 68.868 -0.009 0.000 1.235 153 T HN 0.610 nan 8.240 nan 0.000 0.491 154 D N 2.011 122.439 120.400 0.046 0.000 2.340 154 D HA 0.072 4.678 4.640 -0.057 0.000 0.220 154 D C 0.291 176.605 176.300 0.022 0.000 1.039 154 D CA 0.277 54.299 54.000 0.037 0.000 0.866 154 D CB 0.247 41.073 40.800 0.043 0.000 0.913 154 D HN 0.563 nan 8.370 nan 0.000 0.523 155 Q N 0.045 119.854 119.800 0.015 0.000 3.300 155 Q HA 0.250 4.556 4.340 -0.057 0.000 0.271 155 Q C -2.191 173.806 176.000 -0.005 0.000 0.926 155 Q CA -1.464 54.344 55.803 0.008 0.000 0.788 155 Q CB 2.109 30.855 28.738 0.014 0.000 1.385 155 Q HN -0.042 nan 8.270 nan 0.000 0.424 156 P HA -0.230 nan 4.420 nan 0.000 0.216 156 P C 1.083 178.369 177.300 -0.023 0.000 1.150 156 P CA 1.374 64.458 63.100 -0.027 0.000 0.843 156 P CB 0.311 31.993 31.700 -0.030 0.000 0.787 157 A N -0.302 122.508 122.820 -0.017 0.000 2.125 157 A HA -0.051 4.235 4.320 -0.057 0.000 0.219 157 A C 2.118 179.693 177.584 -0.015 0.000 1.156 157 A CA 1.723 53.751 52.037 -0.015 0.000 0.671 157 A CB -1.323 17.670 19.000 -0.012 0.000 0.794 157 A HN 0.226 nan 8.150 nan 0.000 0.459 158 A N -0.751 122.062 122.820 -0.012 0.000 2.218 158 A HA 0.415 4.701 4.320 -0.057 0.000 0.209 158 A C 0.726 178.302 177.584 -0.014 0.000 1.168 158 A CA 0.069 52.100 52.037 -0.011 0.000 0.804 158 A CB -0.240 18.758 19.000 -0.004 0.000 0.834 158 A HN 0.214 nan 8.150 nan 0.000 0.482 159 V N 3.661 123.563 119.914 -0.020 0.000 2.479 159 V HA 0.151 4.237 4.120 -0.057 0.000 0.281 159 V C -1.840 174.239 176.094 -0.026 0.000 1.031 159 V CA -1.275 61.009 62.300 -0.027 0.000 1.038 159 V CB 0.445 32.244 31.823 -0.041 0.000 0.981 159 V HN 0.397 nan 8.190 nan 0.000 0.478 160 P HA 0.222 nan 4.420 nan 0.000 0.271 160 P C -0.574 176.709 177.300 -0.028 0.000 1.218 160 P CA -0.479 62.609 63.100 -0.020 0.000 0.780 160 P CB 0.675 32.369 31.700 -0.010 0.000 0.901 161 R N 1.504 121.989 120.500 -0.025 0.000 2.593 161 R HA 0.338 4.644 4.340 -0.057 0.000 0.282 161 R C -0.358 175.926 176.300 -0.027 0.000 1.300 161 R CA -0.517 55.566 56.100 -0.028 0.000 1.221 161 R CB 0.100 30.386 30.300 -0.023 0.000 1.157 161 R HN 0.286 nan 8.270 nan 0.000 0.555 162 V N 2.280 122.172 119.914 -0.036 0.000 2.509 162 V HA 0.157 4.243 4.120 -0.057 0.000 0.284 162 V C 0.651 176.728 176.094 -0.029 0.000 1.047 162 V CA -0.500 61.779 62.300 -0.034 0.000 0.952 162 V CB 1.884 33.676 31.823 -0.051 0.000 0.988 162 V HN 0.601 nan 8.190 nan 0.000 0.469 163 T N 6.668 121.210 114.554 -0.020 0.000 2.851 163 T HA 0.488 4.804 4.350 -0.057 0.000 0.298 163 T C -0.136 174.561 174.700 -0.006 0.000 0.977 163 T CA -0.048 62.044 62.100 -0.014 0.000 1.126 163 T CB 0.183 69.043 68.868 -0.013 0.000 0.916 163 T HN 0.333 nan 8.240 nan 0.000 0.529 164 L N 2.172 123.397 121.223 0.002 0.000 2.334 164 L HA 0.629 4.935 4.340 -0.057 0.000 0.272 164 L C 1.267 178.141 176.870 0.006 0.000 1.020 164 L CA -1.191 53.665 54.840 0.026 0.000 0.812 164 L CB 1.104 43.192 42.059 0.049 0.000 1.264 164 L HN 0.705 nan 8.230 nan 0.000 0.439 165 G N 0.037 108.841 108.800 0.007 0.000 2.667 165 G HA2 0.181 4.107 3.960 -0.057 0.000 0.250 165 G HA3 0.181 4.107 3.960 -0.057 0.000 0.250 165 G C -0.047 174.841 174.900 -0.020 0.000 1.212 165 G CA -0.233 44.860 45.100 -0.012 0.000 0.874 165 G HN 0.522 nan 8.290 nan 0.000 0.561 166 T N -1.098 113.440 114.554 -0.026 0.000 2.932 166 T HA 0.398 4.714 4.350 -0.057 0.000 0.312 166 T C 1.580 176.258 174.700 -0.037 0.000 1.071 166 T CA 1.682 63.764 62.100 -0.030 0.000 1.128 166 T CB 0.024 68.876 68.868 -0.028 0.000 0.984 166 T HN 2.048 nan 8.240 nan 0.000 0.549 167 G N 3.785 112.561 108.800 -0.039 0.000 2.143 167 G HA2 -0.218 3.708 3.960 -0.057 0.000 0.248 167 G HA3 -0.218 3.708 3.960 -0.057 0.000 0.248 167 G C 0.048 174.911 174.900 -0.062 0.000 0.991 167 G CA 0.317 45.392 45.100 -0.042 0.000 0.689 167 G HN 0.857 nan 8.290 nan 0.000 0.522 168 R N -0.429 120.027 120.500 -0.074 0.000 2.621 168 R HA 0.705 5.011 4.340 -0.057 0.000 0.292 168 R C -0.352 175.872 176.300 -0.127 0.000 0.969 168 R CA -0.691 55.345 56.100 -0.106 0.000 0.887 168 R CB 1.905 32.176 30.300 -0.049 0.000 1.180 168 R HN 0.334 nan 8.270 nan 0.000 0.450 169 Q N 2.496 122.148 119.800 -0.248 0.000 2.456 169 Q HA 0.627 4.933 4.340 -0.057 0.000 0.283 169 Q C -1.852 173.961 176.000 -0.312 0.000 1.084 169 Q CA -0.947 54.644 55.803 -0.354 0.000 0.801 169 Q CB 2.618 30.931 28.738 -0.710 0.000 1.434 169 Q HN 0.569 nan 8.270 nan 0.000 0.419 170 L N 1.115 122.223 121.223 -0.191 0.000 2.436 170 L HA 0.669 4.975 4.340 -0.057 0.000 0.268 170 L C -1.621 175.220 176.870 -0.048 0.000 0.974 170 L CA -0.202 54.622 54.840 -0.026 0.000 0.826 170 L CB 2.466 44.550 42.059 0.041 0.000 1.291 170 L HN 0.630 nan 8.230 nan 0.000 0.406 171 S N 2.840 118.537 115.700 -0.005 0.000 2.513 171 S HA 0.672 5.108 4.470 -0.057 0.000 0.299 171 S C -0.898 173.655 174.600 -0.079 0.000 1.087 171 S CA -0.544 57.654 58.200 -0.003 0.000 1.012 171 S CB 2.104 65.355 63.200 0.085 0.000 1.044 171 S HN 0.377 nan 8.310 nan 0.000 0.485 172 V N 4.097 123.949 119.914 -0.104 0.000 2.398 172 V HA 0.465 4.551 4.120 -0.057 0.000 0.286 172 V C -0.601 175.374 176.094 -0.198 0.000 1.026 172 V CA -0.538 61.672 62.300 -0.151 0.000 0.868 172 V CB 1.000 32.761 31.823 -0.103 0.000 0.982 172 V HN 0.695 nan 8.190 nan 0.000 0.443 173 L N 4.399 125.425 121.223 -0.327 0.000 2.319 173 L HA 0.548 4.854 4.340 -0.057 0.000 0.281 173 L C 0.147 176.892 176.870 -0.208 0.000 1.005 173 L CA -0.326 54.306 54.840 -0.347 0.000 0.828 173 L CB 1.808 43.417 42.059 -0.751 0.000 1.227 173 L HN 0.660 nan 8.230 nan 0.000 0.415 174 E N 2.942 123.090 120.200 -0.087 0.000 2.313 174 E HA 0.404 4.720 4.350 -0.057 0.000 0.276 174 E C -0.779 175.844 176.600 0.039 0.000 1.031 174 E CA -0.614 55.773 56.400 -0.022 0.000 0.857 174 E CB 1.671 31.364 29.700 -0.012 0.000 1.040 174 E HN 0.425 nan 8.360 nan 0.000 0.408 175 V N 1.463 121.421 119.914 0.072 0.000 2.732 175 V HA 0.840 4.926 4.120 -0.057 0.000 0.310 175 V C 0.385 176.523 176.094 0.072 0.000 1.053 175 V CA -0.309 62.058 62.300 0.112 0.000 0.957 175 V CB 1.461 33.379 31.823 0.159 0.000 1.018 175 V HN 0.693 nan 8.190 nan 0.000 0.452 187 R N 1.330 121.730 120.500 -0.166 0.000 2.097 187 R HA -0.081 4.225 4.340 -0.057 0.000 0.236 187 R C 1.741 177.830 176.300 -0.353 0.000 1.135 187 R CA 1.619 57.595 56.100 -0.206 0.000 0.934 187 R CB -0.671 29.517 30.300 -0.186 0.000 0.846 187 R HN 0.457 nan 8.270 nan 0.000 0.431 188 R N 0.075 120.265 120.500 -0.516 0.000 2.066 188 R HA 0.064 4.370 4.340 -0.057 0.000 0.232 188 R C 2.551 178.599 176.300 -0.421 0.000 1.131 188 R CA 1.207 56.811 56.100 -0.826 0.000 0.955 188 R CB -0.205 29.475 30.300 -1.032 0.000 0.851 188 R HN 0.174 nan 8.270 nan 0.000 0.432 189 M N 0.724 120.167 119.600 -0.262 0.000 2.159 189 M HA -0.146 4.300 4.480 -0.057 0.000 0.263 189 M C 2.177 178.344 176.300 -0.221 0.000 1.063 189 M CA 1.516 56.715 55.300 -0.167 0.000 1.110 189 M CB -0.784 31.743 32.600 -0.123 0.000 1.374 189 M HN 0.220 nan 8.290 nan 0.000 0.411 190 E N 0.447 120.424 120.200 -0.372 0.000 2.051 190 E HA -0.187 4.129 4.350 -0.057 0.000 0.192 190 E C 2.005 178.425 176.600 -0.300 0.000 0.991 190 E CA 1.358 57.361 56.400 -0.660 0.000 0.799 190 E CB -0.003 29.242 29.700 -0.759 0.000 0.748 190 E HN 0.469 nan 8.360 nan 0.000 0.449 191 M N 0.111 119.601 119.600 -0.184 0.000 2.200 191 M HA -0.049 4.397 4.480 -0.057 0.000 0.265 191 M C 2.298 178.604 176.300 0.011 0.000 1.066 191 M CA 1.072 56.350 55.300 -0.037 0.000 1.127 191 M CB -0.101 32.514 32.600 0.025 0.000 1.379 191 M HN 0.176 nan 8.290 nan 0.000 0.420 192 I N -0.632 119.912 120.570 -0.043 0.000 2.315 192 I HA -0.255 3.881 4.170 -0.057 0.000 0.248 192 I C 2.739 178.954 176.117 0.164 0.000 1.117 192 I CA 1.023 62.382 61.300 0.098 0.000 1.404 192 I CB -0.454 37.599 38.000 0.088 0.000 1.071 192 I HN 0.292 nan 8.210 nan 0.000 0.419 193 S N 0.761 116.481 115.700 0.033 0.000 2.359 193 S HA -0.282 4.154 4.470 -0.057 0.000 0.224 193 S C 1.897 176.512 174.600 0.024 0.000 1.035 193 S CA 2.216 60.420 58.200 0.008 0.000 1.018 193 S CB -0.318 62.860 63.200 -0.036 0.000 0.876 193 S HN 0.513 nan 8.310 nan 0.000 0.448 194 D N 0.020 120.443 120.400 0.038 0.000 2.117 194 D HA -0.144 4.462 4.640 -0.057 0.000 0.197 194 D C 1.775 178.122 176.300 0.077 0.000 0.987 194 D CA 1.483 55.514 54.000 0.051 0.000 0.829 194 D CB -0.577 40.267 40.800 0.072 0.000 0.961 194 D HN 0.535 nan 8.370 nan 0.000 0.460 195 F N 0.988 120.953 119.950 0.026 0.000 2.186 195 F HA -0.098 4.395 4.527 -0.057 0.000 0.299 195 F C 2.303 178.027 175.800 -0.126 0.000 1.090 195 F CA 1.929 59.952 58.000 0.038 0.000 1.307 195 F CB -0.523 38.634 39.000 0.262 0.000 1.019 195 F HN 0.037 nan 8.300 nan 0.000 0.489 196 S N -0.565 115.010 115.700 -0.208 0.000 2.481 196 S HA -0.097 4.339 4.470 -0.057 0.000 0.231 196 S C 1.479 175.865 174.600 -0.355 0.000 0.996 196 S CA 0.976 58.967 58.200 -0.349 0.000 0.942 196 S CB -0.657 62.507 63.200 -0.059 0.000 0.768 196 S HN 0.667 nan 8.310 nan 0.000 0.520 197 E N 0.555 120.583 120.200 -0.286 0.000 2.478 197 E HA 0.123 4.439 4.350 -0.057 0.000 0.194 197 E C 0.007 176.401 176.600 -0.343 0.000 1.045 197 E CA -0.152 56.099 56.400 -0.247 0.000 0.868 197 E CB 0.256 29.870 29.700 -0.143 0.000 0.885 197 E HN 0.334 nan 8.360 nan 0.000 0.505 198 R N 1.670 121.834 120.500 -0.559 0.000 2.490 198 R HA 0.097 4.403 4.340 -0.057 0.000 0.280 198 R C 1.387 177.246 176.300 -0.736 0.000 1.077 198 R CA -0.075 55.587 56.100 -0.731 0.000 1.065 198 R CB 0.311 29.828 30.300 -1.304 0.000 1.003 198 R HN 0.147 nan 8.270 nan 0.000 0.470 199 R N 2.790 123.006 120.500 -0.473 0.000 2.152 199 R HA -0.135 4.171 4.340 -0.057 0.000 0.232 199 R C 1.823 177.982 176.300 -0.235 0.000 1.117 199 R CA 1.378 57.312 56.100 -0.278 0.000 0.981 199 R CB -1.062 29.161 30.300 -0.128 0.000 0.870 199 R HN 0.714 nan 8.270 nan 0.000 0.451 200 F N 0.289 120.180 119.950 -0.099 0.000 2.583 200 F HA 0.083 4.575 4.527 -0.057 0.000 0.297 200 F C 1.025 176.764 175.800 -0.103 0.000 1.131 200 F CA 0.135 58.092 58.000 -0.072 0.000 1.467 200 F CB -0.400 38.576 39.000 -0.040 0.000 1.097 200 F HN -0.188 nan 8.300 nan 0.000 0.586 201 L N 1.128 122.162 121.223 -0.315 0.000 2.612 201 L HA 0.055 4.361 4.340 -0.057 0.000 0.230 201 L C 2.336 179.144 176.870 -0.103 0.000 1.140 201 L CA 0.688 55.413 54.840 -0.191 0.000 0.896 201 L CB -1.264 40.556 42.059 -0.398 0.000 1.065 201 L HN 0.318 nan 8.230 nan 0.000 0.447 202 S N -0.389 115.264 115.700 -0.077 0.000 2.392 202 S HA -0.304 4.132 4.470 -0.057 0.000 0.232 202 S C 2.043 176.640 174.600 -0.005 0.000 1.041 202 S CA 1.567 59.739 58.200 -0.046 0.000 1.026 202 S CB -0.635 62.550 63.200 -0.026 0.000 0.845 202 S HN 0.565 nan 8.310 nan 0.000 0.465 203 E N 0.980 121.204 120.200 0.040 0.000 2.285 203 E HA 0.297 4.613 4.350 -0.057 0.000 0.194 203 E C 0.909 177.554 176.600 0.075 0.000 0.997 203 E CA 0.886 57.326 56.400 0.067 0.000 0.845 203 E CB -0.626 nan 29.700 nan 0.000 0.782 203 E HN 0.504 nan 8.360 nan 0.000 0.491 204 V N 2.281 122.237 119.914 0.071 0.000 2.498 204 V HA 0.140 4.226 4.120 -0.057 0.000 0.279 204 V C 0.319 176.433 176.094 0.032 0.000 1.048 204 V CA -0.162 62.199 62.300 0.101 0.000 0.967 204 V CB 1.666 33.570 31.823 0.134 0.000 0.988 204 V HN 0.439 nan 8.190 nan 0.000 0.473 205 D N 2.325 122.751 120.400 0.043 0.000 2.323 205 D HA 0.099 4.705 4.640 -0.057 0.000 0.218 205 D C -0.322 175.757 176.300 -0.370 0.000 0.973 205 D CA 1.167 55.085 54.000 -0.137 0.000 0.890 205 D CB 0.586 41.339 40.800 -0.079 0.000 1.011 205 D HN 0.541 nan 8.370 nan 0.000 0.499 206 Y N -0.095 120.273 120.300 0.114 0.000 2.512 206 Y HA 0.477 4.993 4.550 -0.056 0.000 0.348 206 Y C -0.280 175.716 175.900 0.160 0.000 0.990 206 Y CA -0.811 57.369 58.100 0.132 0.000 1.033 206 Y CB 2.175 40.716 38.460 0.136 0.000 1.259 206 Y HN -0.332 nan 8.280 nan 0.000 0.461 207 L N 3.023 124.436 121.223 0.317 0.000 2.346 207 L HA 0.781 5.087 4.340 -0.057 0.000 0.274 207 L C -1.128 175.896 176.870 0.257 0.000 1.007 207 L CA -1.123 53.884 54.840 0.277 0.000 0.818 207 L CB 1.886 44.069 42.059 0.206 0.000 1.284 207 L HN 0.339 nan 8.230 nan 0.000 0.424 208 V N 1.399 121.468 119.914 0.259 0.000 2.540 208 V HA 0.399 4.485 4.120 -0.057 0.000 0.302 208 V C -0.758 175.341 176.094 0.009 0.000 1.035 208 V CA -0.547 61.897 62.300 0.240 0.000 0.873 208 V CB 1.921 34.011 31.823 0.446 0.000 0.992 208 V HN 0.821 nan 8.190 nan 0.000 0.428 209 C N 5.316 124.463 119.300 -0.254 0.000 2.316 209 C HA 0.801 5.227 4.460 -0.057 0.000 0.324 209 C C 0.012 174.791 174.990 -0.352 0.000 1.226 209 C CA -0.774 57.994 59.018 -0.416 0.000 1.450 209 C CB 0.536 27.679 27.740 -0.995 0.000 2.123 209 C HN 0.789 nan 8.230 nan 0.000 0.454 210 V N -0.045 119.787 119.914 -0.136 0.000 3.040 210 V HA 0.694 4.780 4.120 -0.057 0.000 0.312 210 V C -0.787 175.332 176.094 0.040 0.000 1.115 210 V CA -0.561 61.717 62.300 -0.038 0.000 0.998 210 V CB 1.677 33.461 31.823 -0.066 0.000 1.042 210 V HN 0.578 nan 8.190 nan 0.000 0.433 211 D N 0.717 121.162 120.400 0.075 0.000 2.357 211 D HA 0.333 4.939 4.640 -0.057 0.000 0.242 211 D C 0.593 176.868 176.300 -0.042 0.000 1.153 211 D CA 0.232 54.234 54.000 0.003 0.000 0.918 211 D CB 1.953 42.730 40.800 -0.039 0.000 1.181 211 D HN 0.485 nan 8.370 nan 0.000 0.435 212 V N 1.019 120.844 119.914 -0.148 0.000 3.471 212 V HA -0.047 4.039 4.120 -0.057 0.000 0.258 212 V C 0.245 176.191 176.094 -0.246 0.000 1.192 212 V CA 0.462 62.594 62.300 -0.280 0.000 1.116 212 V CB -0.117 31.595 31.823 -0.184 0.000 0.792 212 V HN 0.563 nan 8.190 nan 0.000 0.459 213 D N 1.245 121.340 120.400 -0.508 0.000 2.934 213 D HA 0.153 4.759 4.640 -0.057 0.000 0.237 213 D C 0.022 175.989 176.300 -0.555 0.000 1.158 213 D CA 0.165 53.504 54.000 -1.102 0.000 0.971 213 D CB 0.062 40.133 40.800 -1.215 0.000 1.123 213 D HN 0.262 nan 8.370 nan 0.000 0.467 214 M N 0.693 120.124 119.600 -0.282 0.000 2.644 214 M HA 0.333 4.779 4.480 -0.057 0.000 0.273 214 M C -0.757 175.478 176.300 -0.109 0.000 1.253 214 M CA -0.507 54.578 55.300 -0.358 0.000 0.852 214 M CB 2.508 34.651 32.600 -0.762 0.000 1.708 214 M HN 0.211 nan 8.290 nan 0.000 0.471 215 E N 0.499 120.568 120.200 -0.219 0.000 2.356 215 E HA 0.708 5.024 4.350 -0.057 0.000 0.275 215 E C -1.740 174.848 176.600 -0.021 0.000 0.904 215 E CA -0.699 55.689 56.400 -0.020 0.000 0.757 215 E CB 1.951 31.689 29.700 0.064 0.000 1.232 215 E HN 0.332 nan 8.360 nan 0.000 0.442 216 F N 1.362 121.422 119.950 0.183 0.000 2.427 216 F HA 0.378 4.872 4.527 -0.055 0.000 0.352 216 F C 1.513 177.317 175.800 0.007 0.000 1.100 216 F CA -0.462 57.638 58.000 0.166 0.000 1.191 216 F CB 1.106 40.189 39.000 0.138 0.000 1.128 216 F HN 0.425 nan 8.300 nan 0.000 0.533 217 R N 0.314 120.789 120.500 -0.041 0.000 2.373 217 R HA 0.172 4.478 4.340 -0.057 0.000 0.221 217 R C -0.428 175.518 176.300 -0.590 0.000 0.893 217 R CA 0.057 56.020 56.100 -0.229 0.000 1.049 217 R CB 0.483 30.724 30.300 -0.099 0.000 1.119 217 R HN 0.576 nan 8.270 nan 0.000 0.535 218 D N -0.944 119.088 120.400 -0.613 0.000 2.692 218 D HA 0.028 4.634 4.640 -0.057 0.000 0.303 218 D C -1.417 174.834 176.300 -0.082 0.000 1.278 218 D CA -0.819 52.954 54.000 -0.379 0.000 0.852 218 D CB 0.925 41.658 40.800 -0.111 0.000 1.375 218 D HN -0.042 nan 8.370 nan 0.000 0.453 219 H N -0.133 118.969 119.070 0.054 0.000 3.125 219 H HA 0.344 4.865 4.556 -0.058 0.000 0.310 219 H C -0.788 174.619 175.328 0.132 0.000 0.980 219 H CA 0.789 56.922 56.048 0.141 0.000 1.422 219 H CB 0.240 30.089 29.762 0.144 0.000 1.432 219 H HN -0.064 nan 8.280 nan 0.000 0.577 220 V N 6.286 126.032 119.914 -0.280 0.000 2.380 220 V HA 0.529 4.615 4.120 -0.057 0.000 0.286 220 V C 0.673 176.458 176.094 -0.514 0.000 1.015 220 V CA 0.217 62.475 62.300 -0.070 0.000 0.834 220 V CB 1.169 33.222 31.823 0.383 0.000 1.009 220 V HN 1.037 nan 8.190 nan 0.000 0.428 221 G N 2.214 110.657 108.800 -0.596 0.000 3.166 221 G HA2 0.515 4.441 3.960 -0.057 0.000 0.267 221 G HA3 0.515 4.441 3.960 -0.057 0.000 0.267 221 G C 0.762 175.322 174.900 -0.567 0.000 1.256 221 G CA 0.224 44.955 45.100 -0.616 0.000 0.859 221 G HN 0.775 nan 8.290 nan 0.000 0.590 222 V N -0.364 119.170 119.914 -0.635 0.000 3.241 222 V HA 0.002 4.088 4.120 -0.057 0.000 0.269 222 V C 2.230 177.777 176.094 -0.911 0.000 1.151 222 V CA 2.111 63.794 62.300 -1.027 0.000 1.158 222 V CB -0.573 30.385 31.823 -1.441 0.000 0.764 222 V HN 0.737 nan 8.190 nan 0.000 0.508 223 E N 2.982 122.789 120.200 -0.655 0.000 2.267 223 E HA -0.269 4.047 4.350 -0.057 0.000 0.197 223 E C 1.969 178.152 176.600 -0.695 0.000 0.998 223 E CA 2.227 58.200 56.400 -0.712 0.000 0.830 223 E CB -0.693 28.195 29.700 -1.353 0.000 0.751 223 E HN 0.881 nan 8.360 nan 0.000 0.491 224 I N -1.584 118.522 120.570 -0.772 0.000 3.251 224 I HA 0.146 4.282 4.170 -0.057 0.000 0.277 224 I C 0.876 176.499 176.117 -0.824 0.000 1.268 224 I CA -0.181 60.558 61.300 -0.935 0.000 1.449 224 I CB -0.094 37.215 38.000 -1.153 0.000 1.083 224 I HN -0.148 nan 8.210 nan 0.000 0.464 225 L N 1.618 122.403 121.223 -0.731 0.000 2.371 225 L HA 0.505 4.811 4.340 -0.057 0.000 0.272 225 L C 0.207 176.920 176.870 -0.261 0.000 1.124 225 L CA 0.140 54.571 54.840 -0.681 0.000 0.816 225 L CB 1.281 42.563 42.059 -1.294 0.000 1.129 225 L HN 0.211 nan 8.230 nan 0.000 0.448 226 T N 1.388 115.951 114.554 0.016 0.000 2.726 226 T HA 0.195 4.511 4.350 -0.057 0.000 0.314 226 T C -2.424 172.536 174.700 0.434 0.000 1.836 226 T CA -0.617 61.638 62.100 0.258 0.000 0.999 226 T CB 1.310 70.278 68.868 0.166 0.000 1.800 226 T HN 0.199 nan 8.240 nan 0.000 0.507 227 P HA 0.163 nan 4.420 nan 0.000 0.216 227 P C -0.343 177.098 177.300 0.235 0.000 1.150 227 P CA 0.650 63.911 63.100 0.269 0.000 0.837 227 P CB 0.187 31.995 31.700 0.180 0.000 0.786 228 L N -0.996 120.367 121.223 0.233 0.000 2.562 228 L HA 0.464 4.770 4.340 -0.057 0.000 0.266 228 L C -1.487 175.506 176.870 0.204 0.000 0.949 228 L CA -1.296 53.639 54.840 0.158 0.000 0.879 228 L CB 0.786 42.925 42.059 0.134 0.000 1.278 228 L HN -0.151 nan 8.230 nan 0.000 0.404 229 F N 2.260 122.259 119.950 0.082 0.000 2.588 229 F HA 1.037 5.529 4.527 -0.059 0.000 0.314 229 F C 0.071 175.868 175.800 -0.006 0.000 1.069 229 F CA -0.468 57.535 58.000 0.004 0.000 0.931 229 F CB 1.651 40.599 39.000 -0.088 0.000 1.260 229 F HN 0.623 nan 8.300 nan 0.000 0.465 230 G N -0.082 108.792 108.800 0.124 0.000 2.816 230 G HA2 0.630 4.556 3.960 -0.057 0.000 0.288 230 G HA3 0.630 4.556 3.960 -0.057 0.000 0.288 230 G C -1.817 173.230 174.900 0.244 0.000 1.334 230 G CA -1.126 44.010 45.100 0.060 0.000 0.978 230 G HN 0.756 nan 8.290 nan 0.000 0.493 231 T N 0.913 115.638 114.554 0.285 0.000 2.848 231 T HA 0.415 4.731 4.350 -0.057 0.000 0.285 231 T C 0.076 174.902 174.700 0.210 0.000 0.995 231 T CA -0.341 61.843 62.100 0.139 0.000 0.970 231 T CB 1.322 70.228 68.868 0.064 0.000 0.976 231 T HN 0.355 nan 8.240 nan 0.000 0.441 232 L N 3.430 124.689 121.223 0.060 0.000 2.534 232 L HA 0.168 4.474 4.340 -0.057 0.000 0.271 232 L C 0.947 177.953 176.870 0.227 0.000 1.178 232 L CA -0.350 54.535 54.840 0.074 0.000 0.907 232 L CB -0.095 41.949 42.059 -0.024 0.000 1.164 232 L HN 0.718 nan 8.230 nan 0.000 0.482 233 H N 6.320 125.514 119.070 0.208 0.000 2.964 233 H HA 0.021 4.545 4.556 -0.053 0.000 0.328 233 H C -1.398 174.132 175.328 0.336 0.000 1.030 233 H CA -1.101 55.123 56.048 0.293 0.000 1.445 233 H CB 1.099 31.148 29.762 0.479 0.000 1.449 233 H HN 0.371 nan 8.280 nan 0.000 0.581 234 P HA -0.077 nan 4.420 nan 0.000 0.229 234 P C 0.635 178.126 177.300 0.319 0.000 1.160 234 P CA 0.762 64.069 63.100 0.345 0.000 0.777 234 P CB 0.496 32.093 31.700 -0.172 0.000 0.814 235 S N -1.451 114.440 115.700 0.319 0.000 2.528 235 S HA 0.175 4.611 4.470 -0.057 0.000 0.219 235 S C 0.873 175.102 174.600 -0.618 0.000 0.985 235 S CA 0.387 58.390 58.200 -0.328 0.000 0.914 235 S CB -0.478 62.287 63.200 -0.725 0.000 0.776 235 S HN 0.168 nan 8.310 nan 0.000 0.526 236 F N -0.598 119.386 119.950 0.057 0.000 2.798 236 F HA 0.234 4.724 4.527 -0.062 0.000 0.328 236 F C 1.333 177.226 175.800 0.155 0.000 1.098 236 F CA -0.960 57.042 58.000 0.003 0.000 1.172 236 F CB -0.065 38.838 39.000 -0.162 0.000 1.072 236 F HN 0.235 nan 8.300 nan 0.000 0.555 237 Y N -0.920 119.590 120.300 0.349 0.000 2.352 237 Y HA 0.160 4.734 4.550 0.040 0.000 0.292 237 Y C 1.904 178.018 175.900 0.358 0.000 1.136 237 Y CA 1.160 59.475 58.100 0.358 0.000 1.227 237 Y CB -1.157 37.501 38.460 0.329 0.000 0.991 237 Y HN -0.026 nan 8.280 nan 0.000 0.545 238 G N -0.021 108.611 108.800 -0.281 0.000 3.088 238 G HA2 0.151 4.077 3.960 -0.057 0.000 0.217 238 G HA3 0.151 4.077 3.960 -0.057 0.000 0.217 238 G C -0.009 174.901 174.900 0.016 0.000 1.159 238 G CA -0.127 44.902 45.100 -0.119 0.000 0.760 238 G HN 0.278 nan 8.290 nan 0.000 0.550 239 S N -0.028 115.754 115.700 0.136 0.000 2.632 239 S HA 0.638 5.074 4.470 -0.057 0.000 0.271 239 S C 0.736 175.318 174.600 -0.030 0.000 1.260 239 S CA -0.093 58.175 58.200 0.113 0.000 1.010 239 S CB 1.361 64.739 63.200 0.298 0.000 0.965 239 S HN 0.553 nan 8.310 nan 0.000 0.534 240 S N 0.627 116.213 115.700 -0.190 0.000 2.632 240 S HA 0.349 4.785 4.470 -0.057 0.000 0.271 240 S C 1.245 175.345 174.600 -0.835 0.000 1.260 240 S CA -0.670 57.310 58.200 -0.368 0.000 1.010 240 S CB 0.167 nan 63.200 nan 0.000 0.965 240 S HN 0.747 nan 8.310 nan 0.000 0.534 241 R N 0.013 119.925 120.500 -0.981 0.000 2.120 241 R HA -0.101 4.205 4.340 -0.057 0.000 0.234 241 R C 0.856 176.727 176.300 -0.715 0.000 1.123 241 R CA 1.950 57.234 56.100 -1.359 0.000 0.975 241 R CB -0.513 29.432 30.300 -0.590 0.000 0.866 241 R HN 0.646 nan 8.270 nan 0.000 0.446 242 E N 1.522 121.486 120.200 -0.394 0.000 2.204 242 E HA -0.074 4.242 4.350 -0.057 0.000 0.195 242 E C 1.913 178.396 176.600 -0.195 0.000 0.990 242 E CA 1.389 57.663 56.400 -0.210 0.000 0.821 242 E CB -0.190 29.434 29.700 -0.127 0.000 0.750 242 E HN 0.564 nan 8.360 nan 0.000 0.477 243 A N 0.622 123.292 122.820 -0.250 0.000 2.072 243 A HA 0.081 4.367 4.320 -0.057 0.000 0.216 243 A C 0.585 178.110 177.584 -0.098 0.000 1.156 243 A CA -0.205 51.765 52.037 -0.112 0.000 0.701 243 A CB -0.465 18.508 19.000 -0.046 0.000 0.816 243 A HN 0.200 nan 8.150 nan 0.000 0.458 244 F N 1.255 120.949 119.950 -0.428 0.000 2.607 244 F HA 0.039 4.523 4.527 -0.072 0.000 0.374 244 F C 1.477 176.775 175.800 -0.837 0.000 1.104 244 F CA 0.379 57.821 58.000 -0.931 0.000 1.296 244 F CB 0.589 38.902 39.000 -1.146 0.000 1.085 244 F HN 0.160 nan 8.300 nan 0.000 0.584 245 T N 1.017 114.984 114.554 -0.979 0.000 3.467 245 T HA 0.202 4.518 4.350 -0.057 0.000 0.232 245 T C -0.171 174.556 174.700 0.046 0.000 0.876 245 T CA -0.405 61.470 62.100 -0.376 0.000 0.939 245 T CB -1.175 67.540 68.868 -0.255 0.000 1.165 245 T HN 0.358 nan 8.240 nan 0.000 0.615 246 Y N 0.953 121.320 120.300 0.112 0.000 2.511 246 Y HA 0.184 4.710 4.550 -0.041 0.000 0.347 246 Y C 1.196 177.173 175.900 0.128 0.000 1.257 246 Y CA -1.216 56.999 58.100 0.193 0.000 1.469 246 Y CB 0.459 38.996 38.460 0.128 0.000 1.353 246 Y HN 0.255 nan 8.280 nan 0.000 0.617 247 E N 1.824 122.176 120.200 0.254 0.000 2.415 247 E HA -0.046 4.270 4.350 -0.057 0.000 0.260 247 E C 0.032 176.757 176.600 0.210 0.000 1.016 247 E CA 0.143 56.630 56.400 0.146 0.000 0.924 247 E CB 0.470 30.195 29.700 0.041 0.000 0.961 247 E HN 0.398 nan 8.360 nan 0.000 0.459 248 R N 3.724 124.353 120.500 0.216 0.000 2.397 248 R HA 0.184 4.490 4.340 -0.057 0.000 0.241 248 R C -0.019 176.470 176.300 0.316 0.000 0.914 248 R CA 0.000 56.285 56.100 0.308 0.000 1.071 248 R CB 0.104 30.522 30.300 0.197 0.000 1.116 248 R HN 0.384 nan 8.270 nan 0.000 0.524 249 R N 1.613 122.211 120.500 0.163 0.000 2.234 249 R HA 0.167 4.473 4.340 -0.057 0.000 0.324 249 R C -1.721 174.450 176.300 -0.215 0.000 1.054 249 R CA -1.637 54.446 56.100 -0.029 0.000 0.912 249 R CB 0.717 31.001 30.300 -0.026 0.000 1.030 249 R HN -0.182 nan 8.270 nan 0.000 0.455 250 P HA -0.185 nan 4.420 nan 0.000 0.225 250 P C 0.610 177.706 177.300 -0.341 0.000 1.148 250 P CA 0.979 63.512 63.100 -0.945 0.000 0.779 250 P CB 0.298 31.498 31.700 -0.833 0.000 0.780 251 Q N -0.988 118.695 119.800 -0.194 0.000 2.472 251 Q HA 0.048 4.354 4.340 -0.057 0.000 0.208 251 Q C 0.754 176.734 176.000 -0.033 0.000 0.958 251 Q CA 0.574 56.321 55.803 -0.093 0.000 0.932 251 Q CB -0.700 27.997 28.738 -0.068 0.000 1.007 251 Q HN 0.125 nan 8.270 nan 0.000 0.508 252 S N 0.616 116.311 115.700 -0.008 0.000 2.541 252 S HA 0.149 4.585 4.470 -0.057 0.000 0.283 252 S C 0.957 175.611 174.600 0.090 0.000 1.196 252 S CA -0.520 57.710 58.200 0.050 0.000 1.062 252 S CB 1.158 64.386 63.200 0.048 0.000 1.009 252 S HN 0.044 nan 8.310 nan 0.000 0.502 253 Q N 2.917 122.789 119.800 0.119 0.000 2.234 253 Q HA -0.076 4.230 4.340 -0.057 0.000 0.206 253 Q C 1.908 177.969 176.000 0.101 0.000 0.980 253 Q CA 1.598 57.483 55.803 0.136 0.000 0.869 253 Q CB -0.699 28.144 28.738 0.175 0.000 0.912 253 Q HN 0.814 nan 8.270 nan 0.000 0.436 254 A N -0.168 122.637 122.820 -0.024 0.000 2.238 254 A HA -0.042 4.244 4.320 -0.057 0.000 0.208 254 A C 0.404 177.952 177.584 -0.059 0.000 1.177 254 A CA -0.450 51.467 52.037 -0.200 0.000 0.804 254 A CB -0.569 18.052 19.000 -0.632 0.000 0.823 254 A HN 0.300 nan 8.150 nan 0.000 0.482 255 Y N 0.839 121.088 120.300 -0.084 0.000 2.805 255 Y HA 0.262 4.778 4.550 -0.055 0.000 0.331 255 Y C -0.310 175.542 175.900 -0.080 0.000 1.241 255 Y CA 0.007 58.073 58.100 -0.057 0.000 1.546 255 Y CB -0.066 38.375 38.460 -0.032 0.000 1.248 255 Y HN 0.217 nan 8.280 nan 0.000 0.559 256 I N 9.480 129.650 120.570 -0.666 0.000 2.478 256 I HA 0.306 4.442 4.170 -0.057 0.000 0.287 256 I C -2.349 173.302 176.117 -0.776 0.000 1.042 256 I CA -2.324 58.531 61.300 -0.743 0.000 1.067 256 I CB 1.961 39.596 38.000 -0.609 0.000 1.233 256 I HN 0.521 nan 8.210 nan 0.000 0.431 257 P HA 0.072 nan 4.420 nan 0.000 0.269 257 P C -0.016 177.233 177.300 -0.085 0.000 1.217 257 P CA -0.220 62.675 63.100 -0.341 0.000 0.783 257 P CB 0.659 32.254 31.700 -0.176 0.000 0.898 258 K N 1.031 121.441 120.400 0.016 0.000 2.280 258 K HA -0.129 4.157 4.320 -0.057 0.000 0.202 258 K C 0.967 177.572 176.600 0.009 0.000 1.047 258 K CA 1.543 57.849 56.287 0.032 0.000 0.942 258 K CB -0.565 31.954 32.500 0.031 0.000 0.739 258 K HN 0.548 nan 8.250 nan 0.000 0.457 259 D N -0.082 120.316 120.400 -0.002 0.000 2.342 259 D HA 0.018 4.624 4.640 -0.057 0.000 0.221 259 D C -0.295 176.000 176.300 -0.009 0.000 1.101 259 D CA -0.077 53.916 54.000 -0.011 0.000 0.837 259 D CB -0.061 40.733 40.800 -0.010 0.000 0.938 259 D HN 0.136 nan 8.370 nan 0.000 0.508 260 E N -0.382 119.818 120.200 0.001 0.000 2.263 260 E HA 0.665 4.981 4.350 -0.057 0.000 0.264 260 E C -0.309 176.360 176.600 0.115 0.000 0.923 260 E CA -1.211 55.187 56.400 -0.002 0.000 0.802 260 E CB 2.111 31.757 29.700 -0.091 0.000 1.228 260 E HN 0.191 nan 8.360 nan 0.000 0.417 261 G N 1.648 110.512 108.800 0.106 0.000 2.801 261 G HA2 -0.086 3.840 3.960 -0.057 0.000 0.648 261 G HA3 -0.086 3.840 3.960 -0.057 0.000 0.648 261 G C -0.546 174.501 174.900 0.245 0.000 1.415 261 G CA -0.715 44.564 45.100 0.299 0.000 0.887 261 G HN 0.514 nan 8.290 nan 0.000 0.627 262 D N 0.300 120.807 120.400 0.179 0.000 2.290 262 D HA 0.240 4.846 4.640 -0.057 0.000 0.224 262 D C 0.727 176.853 176.300 -0.291 0.000 0.967 262 D CA 1.328 55.284 54.000 -0.074 0.000 0.893 262 D CB 0.337 41.154 40.800 0.028 0.000 1.037 262 D HN 0.352 nan 8.370 nan 0.000 0.477 263 F N -1.400 118.662 119.950 0.186 0.000 2.664 263 F HA 0.322 4.807 4.527 -0.070 0.000 0.317 263 F C -0.974 174.401 175.800 -0.708 0.000 1.108 263 F CA -1.379 56.495 58.000 -0.209 0.000 0.957 263 F CB 1.717 40.430 39.000 -0.478 0.000 1.365 263 F HN -0.308 nan 8.300 nan 0.000 0.475 264 Y N 1.816 121.506 120.300 -1.015 0.000 2.369 264 Y HA 0.470 4.990 4.550 -0.050 0.000 0.337 264 Y C -1.229 174.450 175.900 -0.369 0.000 0.961 264 Y CA -1.134 56.434 58.100 -0.888 0.000 1.186 264 Y CB 0.232 37.850 38.460 -1.402 0.000 1.139 264 Y HN 0.355 nan 8.280 nan 0.000 0.494 265 Y N 5.677 125.742 120.300 -0.391 0.000 2.310 265 Y HA 0.308 4.832 4.550 -0.045 0.000 0.326 265 Y C 0.370 176.167 175.900 -0.172 0.000 1.151 265 Y CA -0.741 57.270 58.100 -0.147 0.000 1.195 265 Y CB 1.013 39.440 38.460 -0.055 0.000 1.210 265 Y HN 0.566 nan 8.280 nan 0.000 0.483 266 M N 1.853 121.577 119.600 0.208 0.000 2.216 266 M HA 0.306 4.752 4.480 -0.057 0.000 0.356 266 M C 1.208 177.626 176.300 0.197 0.000 1.205 266 M CA 0.220 55.620 55.300 0.167 0.000 1.122 266 M CB 0.932 33.540 32.600 0.015 0.000 1.571 266 M HN 0.953 nan 8.290 nan 0.000 0.464 267 G N 2.414 111.315 108.800 0.169 0.000 2.679 267 G HA2 -0.005 3.921 3.960 -0.057 0.000 0.212 267 G HA3 -0.005 3.921 3.960 -0.057 0.000 0.212 267 G C 0.936 176.018 174.900 0.302 0.000 1.137 267 G CA 0.690 45.922 45.100 0.219 0.000 0.787 267 G HN 0.854 nan 8.290 nan 0.000 0.534 268 A N -0.537 122.428 122.820 0.241 0.000 2.238 268 A HA 0.553 4.839 4.320 -0.057 0.000 0.208 268 A C 0.258 178.044 177.584 0.337 0.000 1.177 268 A CA -0.071 52.092 52.037 0.209 0.000 0.804 268 A CB -0.102 18.957 19.000 0.099 0.000 0.823 268 A HN 0.410 nan 8.150 nan 0.000 0.482 269 F N 0.441 120.531 119.950 0.234 0.000 3.240 269 F HA 0.457 4.951 4.527 -0.056 0.000 0.370 269 F C -1.373 174.578 175.800 0.251 0.000 1.271 269 F CA -1.512 56.620 58.000 0.220 0.000 1.224 269 F CB 0.842 40.040 39.000 0.330 0.000 1.624 269 F HN 0.184 nan 8.300 nan 0.000 0.658 270 F N 3.157 123.334 119.950 0.379 0.000 2.692 270 F HA 1.043 5.535 4.527 -0.059 0.000 0.320 270 F C -0.406 175.102 175.800 -0.486 0.000 1.123 270 F CA -0.702 57.206 58.000 -0.153 0.000 0.961 270 F CB 1.577 40.473 39.000 -0.174 0.000 1.383 270 F HN 0.547 nan 8.300 nan 0.000 0.483 271 G N -1.051 107.099 108.800 -1.083 0.000 2.325 271 G HA2 0.660 4.586 3.960 -0.057 0.000 0.295 271 G HA3 0.660 4.586 3.960 -0.057 0.000 0.295 271 G C -0.918 173.627 174.900 -0.591 0.000 1.274 271 G CA 0.054 44.693 45.100 -0.768 0.000 0.857 271 G HN 2.111 nan 8.290 nan 0.000 0.499 272 G N -1.340 107.475 108.800 0.024 0.000 2.345 272 G HA2 0.624 4.550 3.960 -0.057 0.000 0.285 272 G HA3 0.624 4.550 3.960 -0.057 0.000 0.285 272 G C 0.071 175.199 174.900 0.381 0.000 1.297 272 G CA 0.857 46.105 45.100 0.247 0.000 0.875 272 G HN 2.155 nan 8.290 nan 0.000 0.506 273 S N -0.691 115.169 115.700 0.266 0.000 2.584 273 S HA 0.359 4.795 4.470 -0.057 0.000 0.270 273 S C 1.649 176.246 174.600 -0.004 0.000 1.346 273 S CA 0.269 58.461 58.200 -0.013 0.000 1.018 273 S CB 1.422 64.562 63.200 -0.100 0.000 0.899 273 S HN 1.380 nan 8.310 nan 0.000 0.542 274 V N 1.928 121.797 119.914 -0.075 0.000 2.282 274 V HA -0.262 3.824 4.120 -0.057 0.000 0.249 274 V C 2.956 179.019 176.094 -0.052 0.000 1.057 274 V CA 2.537 64.805 62.300 -0.053 0.000 1.032 274 V CB -1.300 30.464 31.823 -0.098 0.000 0.645 274 V HN 1.030 nan 8.190 nan 0.000 0.447 275 Q N -0.507 119.256 119.800 -0.061 0.000 2.077 275 Q HA -0.259 4.047 4.340 -0.057 0.000 0.206 275 Q C 2.266 178.251 176.000 -0.025 0.000 0.989 275 Q CA 2.005 57.779 55.803 -0.047 0.000 0.853 275 Q CB -0.098 28.614 28.738 -0.043 0.000 0.907 275 Q HN 0.615 nan 8.270 nan 0.000 0.418 276 E N -0.382 119.819 120.200 0.001 0.000 2.150 276 E HA -0.107 4.209 4.350 -0.057 0.000 0.193 276 E C 2.090 178.687 176.600 -0.004 0.000 0.985 276 E CA 0.831 57.243 56.400 0.020 0.000 0.814 276 E CB 0.027 29.766 29.700 0.064 0.000 0.752 276 E HN 0.266 nan 8.360 nan 0.000 0.466 277 V N 1.401 121.321 119.914 0.011 0.000 2.453 277 V HA -0.238 3.848 4.120 -0.057 0.000 0.247 277 V C 2.377 178.457 176.094 -0.023 0.000 1.048 277 V CA 1.468 63.783 62.300 0.024 0.000 1.049 277 V CB -0.434 31.439 31.823 0.085 0.000 0.672 277 V HN 0.226 nan 8.190 nan 0.000 0.457 278 Q N -0.235 119.543 119.800 -0.036 0.000 2.061 278 Q HA -0.233 4.073 4.340 -0.057 0.000 0.204 278 Q C 2.516 178.463 176.000 -0.088 0.000 0.984 278 Q CA 1.882 57.651 55.803 -0.058 0.000 0.846 278 Q CB -0.216 28.482 28.738 -0.066 0.000 0.902 278 Q HN 0.571 nan 8.270 nan 0.000 0.421 279 R N 0.240 120.685 120.500 -0.091 0.000 2.075 279 R HA -0.099 4.207 4.340 -0.057 0.000 0.232 279 R C 2.395 178.525 176.300 -0.283 0.000 1.126 279 R CA 1.030 57.064 56.100 -0.110 0.000 0.963 279 R CB -0.380 29.895 30.300 -0.040 0.000 0.858 279 R HN 0.258 nan 8.270 nan 0.000 0.435 280 L N 0.879 121.828 121.223 -0.456 0.000 2.017 280 L HA -0.172 4.134 4.340 -0.057 0.000 0.208 280 L C 2.387 178.859 176.870 -0.663 0.000 1.073 280 L CA 2.024 56.231 54.840 -1.055 0.000 0.745 280 L CB -0.431 41.159 42.059 -0.780 0.000 0.894 280 L HN 0.322 nan 8.230 nan 0.000 0.432 281 T N -2.991 111.363 114.554 -0.333 0.000 2.857 281 T HA -0.201 4.115 4.350 -0.057 0.000 0.266 281 T C 1.986 176.611 174.700 -0.126 0.000 1.048 281 T CA 1.027 63.009 62.100 -0.197 0.000 1.139 281 T CB -0.404 68.426 68.868 -0.062 0.000 0.874 281 T HN 0.369 nan 8.240 nan 0.000 0.455 282 R N 1.488 121.922 120.500 -0.109 0.000 2.073 282 R HA 0.045 4.351 4.340 -0.057 0.000 0.234 282 R C 2.705 178.965 176.300 -0.068 0.000 1.134 282 R CA 1.454 57.530 56.100 -0.041 0.000 0.952 282 R CB -0.821 29.455 30.300 -0.039 0.000 0.850 282 R HN 0.453 nan 8.270 nan 0.000 0.433 283 A N 0.358 123.094 122.820 -0.138 0.000 1.877 283 A HA -0.179 4.107 4.320 -0.057 0.000 0.216 283 A C 2.486 180.019 177.584 -0.085 0.000 1.186 283 A CA 1.613 53.606 52.037 -0.074 0.000 0.620 283 A CB -0.947 18.068 19.000 0.024 0.000 0.822 283 A HN 0.609 nan 8.150 nan 0.000 0.443 284 C N -1.784 117.415 119.300 -0.169 0.000 2.446 284 C HA -0.038 4.388 4.460 -0.057 0.000 0.277 284 C C 2.663 177.560 174.990 -0.155 0.000 1.275 284 C CA 1.223 60.156 59.018 -0.140 0.000 1.727 284 C CB -1.415 26.214 27.740 -0.185 0.000 2.010 284 C HN 0.845 nan 8.230 nan 0.000 0.486 285 H N 1.023 119.977 119.070 -0.193 0.000 2.326 285 H HA -0.108 4.414 4.556 -0.057 0.000 0.301 285 H C 2.187 177.425 175.328 -0.149 0.000 1.081 285 H CA 1.919 57.865 56.048 -0.170 0.000 1.334 285 H CB -0.411 29.276 29.762 -0.124 0.000 1.385 285 H HN 0.514 nan 8.280 nan 0.000 0.504 286 Q N -0.242 119.375 119.800 -0.305 0.000 2.084 286 Q HA -0.102 4.204 4.340 -0.057 0.000 0.202 286 Q C 2.558 178.426 176.000 -0.220 0.000 0.978 286 Q CA 1.244 56.864 55.803 -0.305 0.000 0.844 286 Q CB -0.196 28.447 28.738 -0.158 0.000 0.898 286 Q HN 0.611 nan 8.270 nan 0.000 0.426 287 A N 0.839 123.562 122.820 -0.162 0.000 1.908 287 A HA -0.207 4.079 4.320 -0.057 0.000 0.218 287 A C 2.041 179.483 177.584 -0.238 0.000 1.181 287 A CA 1.555 53.524 52.037 -0.113 0.000 0.627 287 A CB -0.501 18.519 19.000 0.033 0.000 0.818 287 A HN 0.307 nan 8.150 nan 0.000 0.445 288 M N -1.311 118.022 119.600 -0.445 0.000 2.254 288 M HA -0.053 4.393 4.480 -0.057 0.000 0.265 288 M C 2.263 178.451 176.300 -0.186 0.000 1.066 288 M CA 1.248 56.303 55.300 -0.409 0.000 1.123 288 M CB -0.330 32.046 32.600 -0.372 0.000 1.388 288 M HN 0.421 nan 8.290 nan 0.000 0.425 289 M N -0.770 118.697 119.600 -0.221 0.000 2.254 289 M HA -0.131 4.315 4.480 -0.057 0.000 0.265 289 M C 2.106 178.344 176.300 -0.104 0.000 1.066 289 M CA 1.016 56.215 55.300 -0.168 0.000 1.123 289 M CB -0.372 32.071 32.600 -0.262 0.000 1.388 289 M HN 0.111 nan 8.290 nan 0.000 0.425 290 V N 0.574 120.430 119.914 -0.097 0.000 2.295 290 V HA -0.280 3.806 4.120 -0.057 0.000 0.246 290 V C 1.747 177.830 176.094 -0.018 0.000 1.049 290 V CA 2.019 64.291 62.300 -0.047 0.000 1.024 290 V CB -0.671 31.135 31.823 -0.029 0.000 0.648 290 V HN 0.370 nan 8.190 nan 0.000 0.447 291 D N -0.742 119.659 120.400 0.001 0.000 2.117 291 D HA -0.187 4.419 4.640 -0.057 0.000 0.197 291 D C 2.214 178.524 176.300 0.015 0.000 0.987 291 D CA 1.329 55.350 54.000 0.036 0.000 0.829 291 D CB -0.199 40.661 40.800 0.101 0.000 0.961 291 D HN 0.498 nan 8.370 nan 0.000 0.460 292 Q N 0.053 119.852 119.800 -0.002 0.000 2.050 292 Q HA -0.155 4.151 4.340 -0.057 0.000 0.202 292 Q C 2.031 178.026 176.000 -0.008 0.000 0.980 292 Q CA 1.589 57.391 55.803 -0.003 0.000 0.840 292 Q CB -0.097 28.633 28.738 -0.013 0.000 0.898 292 Q HN 0.220 nan 8.270 nan 0.000 0.424 293 A N 1.122 123.932 122.820 -0.017 0.000 1.978 293 A HA -0.170 4.116 4.320 -0.057 0.000 0.220 293 A C 1.549 179.126 177.584 -0.010 0.000 1.170 293 A CA 1.601 53.629 52.037 -0.015 0.000 0.636 293 A CB -0.442 18.545 19.000 -0.022 0.000 0.810 293 A HN 0.436 nan 8.150 nan 0.000 0.448 294 N N -0.429 118.267 118.700 -0.007 0.000 2.449 294 N HA 0.143 4.849 4.740 -0.057 0.000 0.191 294 N C 1.039 176.547 175.510 -0.003 0.000 1.161 294 N CA 0.917 53.963 53.050 -0.005 0.000 0.863 294 N CB 0.007 38.492 38.487 -0.004 0.000 0.980 294 N HN 0.618 nan 8.380 nan 0.000 0.458 295 G N 0.046 108.845 108.800 -0.001 0.000 2.249 295 G HA2 -0.271 3.655 3.960 -0.057 0.000 0.273 295 G HA3 -0.271 3.655 3.960 -0.057 0.000 0.273 295 G C 0.119 175.021 174.900 0.003 0.000 1.036 295 G CA 0.754 45.854 45.100 0.001 0.000 0.824 295 G HN 0.478 nan 8.290 nan 0.000 0.504 296 I N -1.095 119.482 120.570 0.012 0.000 2.608 296 I HA 0.947 5.083 4.170 -0.057 0.000 0.295 296 I C -0.200 175.939 176.117 0.037 0.000 1.049 296 I CA -0.956 60.354 61.300 0.016 0.000 1.063 296 I CB 1.845 nan 38.000 nan 0.000 1.248 296 I HN 0.436 nan 8.210 nan 0.000 0.424 297 E N 4.302 124.521 120.200 0.031 0.000 2.191 297 E HA 0.757 5.073 4.350 -0.057 0.000 0.263 297 E C -0.029 176.573 176.600 0.003 0.000 0.881 297 E CA -0.095 56.340 56.400 0.058 0.000 0.757 297 E CB 1.697 31.444 29.700 0.079 0.000 1.147 297 E HN 1.503 nan 8.360 nan 0.000 0.414 298 A N 3.778 126.620 122.820 0.037 0.000 2.483 298 A HA 0.085 4.371 4.320 -0.057 0.000 0.238 298 A C 1.406 178.832 177.584 -0.263 0.000 1.070 298 A CA 0.254 52.251 52.037 -0.068 0.000 0.770 298 A CB 0.595 19.543 19.000 -0.088 0.000 1.008 298 A HN 0.845 nan 8.150 nan 0.000 0.497 299 V N 1.282 121.044 119.914 -0.253 0.000 2.317 299 V HA -0.215 3.871 4.120 -0.057 0.000 0.251 299 V C 1.068 176.616 176.094 -0.911 0.000 1.065 299 V CA 2.204 64.223 62.300 -0.468 0.000 1.049 299 V CB -0.388 31.267 31.823 -0.280 0.000 0.651 299 V HN 0.859 nan 8.190 nan 0.000 0.450 300 W N -0.760 120.383 121.300 -0.262 0.000 2.357 300 W HA 0.461 5.091 4.660 -0.050 0.000 0.386 300 W C 1.033 177.493 176.519 -0.099 0.000 0.889 300 W CA 0.083 57.325 57.345 -0.171 0.000 2.425 300 W CB -0.121 29.398 29.460 0.098 0.000 1.244 300 W HN 0.552 nan 8.180 nan 0.000 0.646 301 H N -0.593 118.588 119.070 0.184 0.000 1.452 301 H HA -0.373 4.150 4.556 -0.056 0.000 0.090 301 H C 1.627 177.106 175.328 0.252 0.000 0.910 301 H CA 1.899 58.055 56.048 0.180 0.000 1.901 301 H CB -1.108 28.731 29.762 0.128 0.000 2.257 301 H HN 0.181 nan 8.280 nan 0.000 0.961 302 D N 0.711 121.308 120.400 0.328 0.000 2.219 302 D HA -0.120 4.486 4.640 -0.057 0.000 0.205 302 D C 1.694 178.093 176.300 0.165 0.000 0.970 302 D CA 1.681 55.807 54.000 0.210 0.000 0.851 302 D CB -0.577 40.258 40.800 0.059 0.000 0.943 302 D HN 0.703 nan 8.370 nan 0.000 0.488 303 E N 0.420 120.739 120.200 0.197 0.000 2.153 303 E HA -0.155 4.161 4.350 -0.057 0.000 0.194 303 E C 1.568 178.229 176.600 0.102 0.000 0.988 303 E CA 1.124 57.608 56.400 0.139 0.000 0.811 303 E CB 0.056 29.883 29.700 0.210 0.000 0.746 303 E HN 0.172 nan 8.360 nan 0.000 0.466 304 S N -0.424 115.368 115.700 0.154 0.000 2.383 304 S HA -0.134 4.302 4.470 -0.057 0.000 0.227 304 S C 1.555 176.086 174.600 -0.116 0.000 1.026 304 S CA 1.247 59.477 58.200 0.049 0.000 0.981 304 S CB -0.322 62.866 63.200 -0.021 0.000 0.818 304 S HN 0.458 nan 8.310 nan 0.000 0.472 305 H N 0.576 119.667 119.070 0.034 0.000 2.389 305 H HA 0.074 4.597 4.556 -0.055 0.000 0.299 305 H C 2.030 177.339 175.328 -0.032 0.000 1.081 305 H CA 1.114 57.162 56.048 0.001 0.000 1.345 305 H CB -0.224 29.529 29.762 -0.014 0.000 1.393 305 H HN 0.167 nan 8.280 nan 0.000 0.520 306 L N 0.661 121.890 121.223 0.010 0.000 2.046 306 L HA -0.167 4.139 4.340 -0.057 0.000 0.208 306 L C 1.739 178.589 176.870 -0.033 0.000 1.077 306 L CA 1.659 56.432 54.840 -0.111 0.000 0.747 306 L CB -0.543 41.387 42.059 -0.215 0.000 0.896 306 L HN 0.262 nan 8.230 nan 0.000 0.432 307 N N -0.144 118.542 118.700 -0.022 0.000 2.120 307 N HA -0.229 4.477 4.740 -0.057 0.000 0.188 307 N C 1.855 177.324 175.510 -0.069 0.000 1.024 307 N CA 1.378 54.436 53.050 0.014 0.000 0.852 307 N CB -0.090 38.392 38.487 -0.009 0.000 1.003 307 N HN 0.271 nan 8.380 nan 0.000 0.424 308 K N 0.878 121.218 120.400 -0.099 0.000 2.057 308 K HA -0.160 4.126 4.320 -0.057 0.000 0.207 308 K C 2.010 178.599 176.600 -0.018 0.000 1.049 308 K CA 1.119 57.339 56.287 -0.113 0.000 0.931 308 K CB -0.783 31.672 32.500 -0.075 0.000 0.714 308 K HN 0.198 nan 8.250 nan 0.000 0.440 309 Y N 0.538 120.807 120.300 -0.052 0.000 2.145 309 Y HA -0.077 4.439 4.550 -0.058 0.000 0.286 309 Y C 1.579 177.494 175.900 0.024 0.000 1.145 309 Y CA 1.814 59.930 58.100 0.027 0.000 1.148 309 Y CB -0.031 38.403 38.460 -0.043 0.000 0.981 309 Y HN 0.018 nan 8.280 nan 0.000 0.507 310 L N -0.352 120.897 121.223 0.044 0.000 2.465 310 L HA -0.121 4.185 4.340 -0.057 0.000 0.224 310 L C 2.128 178.945 176.870 -0.088 0.000 1.145 310 L CA 0.299 55.083 54.840 -0.094 0.000 0.834 310 L CB -0.387 41.474 42.059 -0.330 0.000 0.944 310 L HN 0.329 nan 8.230 nan 0.000 0.451 311 L N -0.199 120.972 121.223 -0.086 0.000 2.056 311 L HA -0.117 4.189 4.340 -0.057 0.000 0.207 311 L C 2.589 179.283 176.870 -0.293 0.000 1.078 311 L CA 1.709 56.455 54.840 -0.157 0.000 0.749 311 L CB -0.374 41.565 42.059 -0.200 0.000 0.901 311 L HN 0.103 nan 8.230 nan 0.000 0.433 312 R N -1.125 119.152 120.500 -0.372 0.000 2.223 312 R HA 0.149 4.455 4.340 -0.057 0.000 0.198 312 R C -0.051 175.757 176.300 -0.819 0.000 0.984 312 R CA 0.345 56.104 56.100 -0.569 0.000 1.018 312 R CB -0.478 29.446 30.300 -0.625 0.000 0.945 312 R HN 0.501 nan 8.270 nan 0.000 0.479 313 H N 0.419 119.192 119.070 -0.495 0.000 2.791 313 H HA 0.311 4.833 4.556 -0.057 0.000 0.272 313 H C -0.618 174.496 175.328 -0.357 0.000 1.188 313 H CA -0.459 55.303 56.048 -0.478 0.000 1.436 313 H CB 0.899 30.209 29.762 -0.753 0.000 1.467 313 H HN -0.266 nan 8.280 nan 0.000 0.500 314 K N 4.090 124.314 120.400 -0.293 0.000 2.350 314 K HA 0.146 4.432 4.320 -0.057 0.000 0.279 314 K C -2.278 174.304 176.600 -0.031 0.000 1.027 314 K CA -1.702 54.357 56.287 -0.381 0.000 0.969 314 K CB 0.568 32.408 32.500 -1.099 0.000 0.954 314 K HN 0.384 nan 8.250 nan 0.000 0.474 315 P HA -0.027 nan 4.420 nan 0.000 0.271 315 P C 0.386 177.949 177.300 0.439 0.000 1.218 315 P CA -0.080 63.179 63.100 0.266 0.000 0.780 315 P CB 0.773 32.594 31.700 0.201 0.000 0.901 316 T N -1.016 113.721 114.554 0.306 0.000 3.088 316 T HA 0.125 4.441 4.350 -0.057 0.000 0.259 316 T C 0.577 175.400 174.700 0.206 0.000 1.122 316 T CA 0.611 62.877 62.100 0.277 0.000 1.095 316 T CB -0.001 68.996 68.868 0.215 0.000 0.930 316 T HN 0.364 nan 8.240 nan 0.000 0.508 317 K N 0.182 120.697 120.400 0.192 0.000 2.508 317 K HA 0.684 4.970 4.320 -0.057 0.000 0.260 317 K C -1.872 174.787 176.600 0.098 0.000 0.949 317 K CA -0.917 55.412 56.287 0.070 0.000 0.834 317 K CB 3.188 35.652 32.500 -0.061 0.000 1.365 317 K HN -0.122 nan 8.250 nan 0.000 0.437 318 V N 3.007 122.912 119.914 -0.016 0.000 2.531 318 V HA 0.377 4.463 4.120 -0.057 0.000 0.301 318 V C -0.505 175.442 176.094 -0.245 0.000 1.034 318 V CA -0.945 61.333 62.300 -0.038 0.000 0.865 318 V CB 1.518 33.302 31.823 -0.065 0.000 0.995 318 V HN 0.548 nan 8.190 nan 0.000 0.424 319 L N 4.098 125.134 121.223 -0.311 0.000 2.305 319 L HA 0.459 4.765 4.340 -0.057 0.000 0.281 319 L C 1.005 177.629 176.870 -0.411 0.000 1.085 319 L CA -0.094 54.424 54.840 -0.536 0.000 0.813 319 L CB 1.484 43.040 42.059 -0.840 0.000 1.157 319 L HN 0.840 nan 8.230 nan 0.000 0.436 320 S N 2.706 118.080 115.700 -0.543 0.000 2.606 320 S HA 0.208 4.644 4.470 -0.057 0.000 0.257 320 S C -1.914 172.449 174.600 -0.395 0.000 1.327 320 S CA -1.003 56.677 58.200 -0.866 0.000 0.984 320 S CB 0.519 62.574 63.200 -1.909 0.000 0.941 320 S HN 0.465 nan 8.310 nan 0.000 0.576 321 P HA 0.051 nan 4.420 nan 0.000 0.234 321 P C 0.752 178.030 177.300 -0.038 0.000 1.167 321 P CA 0.630 63.704 63.100 -0.043 0.000 0.763 321 P CB -0.150 31.596 31.700 0.076 0.000 0.835 322 E N -1.072 118.972 120.200 -0.259 0.000 2.147 322 E HA -0.224 4.092 4.350 -0.057 0.000 0.199 322 E C 0.954 177.395 176.600 -0.263 0.000 1.005 322 E CA 1.303 57.499 56.400 -0.339 0.000 0.810 322 E CB -0.604 28.846 29.700 -0.417 0.000 0.736 322 E HN 0.451 nan 8.360 nan 0.000 0.460 323 Y N -0.788 119.502 120.300 -0.016 0.000 2.511 323 Y HA 0.198 4.712 4.550 -0.060 0.000 0.279 323 Y C 0.324 176.459 175.900 0.392 0.000 1.157 323 Y CA 0.053 58.249 58.100 0.161 0.000 1.300 323 Y CB 0.693 39.089 38.460 -0.107 0.000 1.052 323 Y HN -0.052 nan 8.280 nan 0.000 0.529 324 L N 0.165 121.598 121.223 0.351 0.000 2.628 324 L HA 0.254 4.560 4.340 -0.057 0.000 0.258 324 L C -1.604 175.383 176.870 0.195 0.000 1.027 324 L CA -0.583 54.416 54.840 0.264 0.000 0.910 324 L CB 0.736 42.957 42.059 0.270 0.000 1.157 324 L HN 0.127 nan 8.230 nan 0.000 0.452 325 W N 3.852 125.072 121.300 -0.134 0.000 2.864 325 W HA 0.489 5.104 4.660 -0.075 0.000 0.343 325 W C -1.306 175.111 176.519 -0.170 0.000 1.109 325 W CA -0.538 56.717 57.345 -0.151 0.000 1.192 325 W CB 2.289 31.628 29.460 -0.202 0.000 1.426 325 W HN 0.410 nan 8.180 nan 0.000 0.529 326 D N 3.365 123.215 120.400 -0.916 0.000 2.469 326 D HA 0.084 4.690 4.640 -0.057 0.000 0.251 326 D C 0.502 176.481 176.300 -0.535 0.000 1.173 326 D CA -0.078 53.596 54.000 -0.544 0.000 0.882 326 D CB 1.852 42.381 40.800 -0.451 0.000 1.129 326 D HN 0.531 nan 8.370 nan 0.000 0.549 327 Q N 2.719 122.441 119.800 -0.131 0.000 2.187 327 Q HA -0.119 4.187 4.340 -0.057 0.000 0.199 327 Q C 1.592 177.618 176.000 0.043 0.000 0.957 327 Q CA 0.852 56.723 55.803 0.112 0.000 0.857 327 Q CB 0.346 29.188 28.738 0.172 0.000 0.929 327 Q HN 0.616 nan 8.270 nan 0.000 0.453 328 Q N 0.080 119.869 119.800 -0.018 0.000 2.079 328 Q HA -0.190 4.116 4.340 -0.057 0.000 0.200 328 Q C 2.041 178.023 176.000 -0.031 0.000 0.974 328 Q CA 1.213 57.013 55.803 -0.006 0.000 0.840 328 Q CB -0.012 28.714 28.738 -0.020 0.000 0.898 328 Q HN 0.414 nan 8.270 nan 0.000 0.430 329 L N -0.088 121.074 121.223 -0.102 0.000 2.072 329 L HA -0.034 4.272 4.340 -0.057 0.000 0.205 329 L C 1.535 178.344 176.870 -0.100 0.000 1.079 329 L CA 1.598 56.366 54.840 -0.120 0.000 0.752 329 L CB 0.138 42.084 42.059 -0.188 0.000 0.906 329 L HN 0.291 nan 8.230 nan 0.000 0.436 330 L N -1.691 119.455 121.223 -0.128 0.000 2.966 330 L HA 0.461 4.767 4.340 -0.057 0.000 0.262 330 L C 1.102 178.146 176.870 0.291 0.000 1.165 330 L CA 0.075 54.897 54.840 -0.029 0.000 0.978 330 L CB 0.036 41.850 42.059 -0.408 0.000 1.337 330 L HN 0.368 nan 8.230 nan 0.000 0.563 331 G N 0.718 109.693 108.800 0.292 0.000 2.539 331 G HA2 -0.331 3.595 3.960 -0.057 0.000 0.256 331 G HA3 -0.331 3.595 3.960 -0.057 0.000 0.256 331 G C -1.091 174.145 174.900 0.559 0.000 1.233 331 G CA 0.128 45.450 45.100 0.371 0.000 0.936 331 G HN 0.183 nan 8.290 nan 0.000 0.571 332 W N 2.821 124.259 121.300 0.230 0.000 2.387 332 W HA 0.584 5.207 4.660 -0.062 0.000 0.285 332 W C -2.256 174.284 176.519 0.036 0.000 1.011 332 W CA -2.250 55.143 57.345 0.079 0.000 1.576 332 W CB -0.212 29.264 29.460 0.025 0.000 1.540 332 W HN 0.562 nan 8.180 nan 0.000 0.383 333 P HA 0.241 nan 4.420 nan 0.000 0.272 333 P C 0.862 178.285 177.300 0.204 0.000 1.230 333 P CA 0.242 63.500 63.100 0.263 0.000 0.788 333 P CB 0.886 32.755 31.700 0.281 0.000 0.949 334 A N 1.437 124.335 122.820 0.130 0.000 1.978 334 A HA -0.152 4.134 4.320 -0.057 0.000 0.220 334 A C 1.774 179.386 177.584 0.046 0.000 1.170 334 A CA 2.039 54.118 52.037 0.069 0.000 0.636 334 A CB -1.591 17.431 19.000 0.036 0.000 0.810 334 A HN 0.515 nan 8.150 nan 0.000 0.448 335 V N -2.627 117.316 119.914 0.048 0.000 3.305 335 V HA 0.194 4.280 4.120 -0.057 0.000 0.269 335 V C 0.719 176.815 176.094 0.004 0.000 1.157 335 V CA 0.511 62.797 62.300 -0.024 0.000 1.157 335 V CB -1.004 30.795 31.823 -0.039 0.000 0.772 335 V HN 0.341 nan 8.190 nan 0.000 0.498 336 L N 1.247 122.476 121.223 0.010 0.000 2.264 336 L HA 0.486 4.792 4.340 -0.057 0.000 0.287 336 L C 1.452 178.423 176.870 0.168 0.000 1.039 336 L CA -0.312 54.505 54.840 -0.039 0.000 0.829 336 L CB 1.254 43.030 42.059 -0.472 0.000 1.211 336 L HN 0.130 nan 8.230 nan 0.000 0.427 337 R N 1.628 122.209 120.500 0.135 0.000 2.161 337 R HA 0.106 4.412 4.340 -0.057 0.000 0.213 337 R C -0.029 176.414 176.300 0.237 0.000 1.055 337 R CA 0.743 56.947 56.100 0.173 0.000 0.996 337 R CB 0.224 30.569 30.300 0.074 0.000 0.901 337 R HN 0.485 nan 8.270 nan 0.000 0.456 338 K N 0.763 121.208 120.400 0.075 0.000 2.464 338 K HA 0.387 4.673 4.320 -0.057 0.000 0.253 338 K C -1.206 175.190 176.600 -0.341 0.000 0.933 338 K CA -0.549 55.725 56.287 -0.022 0.000 0.801 338 K CB 2.573 35.052 32.500 -0.034 0.000 1.271 338 K HN -0.109 nan 8.250 nan 0.000 0.430 339 L N 3.970 124.873 121.223 -0.534 0.000 2.277 339 L HA 0.425 4.731 4.340 -0.057 0.000 0.284 339 L C 0.972 177.652 176.870 -0.316 0.000 1.028 339 L CA -0.385 54.090 54.840 -0.609 0.000 0.835 339 L CB 0.910 42.449 42.059 -0.867 0.000 1.215 339 L HN 0.544 nan 8.230 nan 0.000 0.425 340 R N 2.242 122.597 120.500 -0.242 0.000 2.146 340 R HA 0.186 4.492 4.340 -0.057 0.000 0.206 340 R C -0.398 175.931 176.300 0.048 0.000 1.049 340 R CA 0.620 56.637 56.100 -0.139 0.000 1.029 340 R CB 0.550 30.681 30.300 -0.282 0.000 0.949 340 R HN 0.317 nan 8.270 nan 0.000 0.471 341 F N 1.586 121.440 119.950 -0.160 0.000 2.653 341 F HA 0.296 4.788 4.527 -0.057 0.000 0.327 341 F C -1.118 174.599 175.800 -0.139 0.000 1.195 341 F CA -0.897 56.954 58.000 -0.248 0.000 0.993 341 F CB 1.631 40.489 39.000 -0.237 0.000 1.259 341 F HN -0.115 nan 8.300 nan 0.000 0.478 342 T N 2.468 116.768 114.554 -0.424 0.000 2.900 342 T HA 0.865 5.181 4.350 -0.057 0.000 0.295 342 T C -0.371 174.098 174.700 -0.386 0.000 1.044 342 T CA -0.788 61.140 62.100 -0.286 0.000 0.995 342 T CB 1.629 70.427 68.868 -0.117 0.000 1.072 342 T HN 0.909 nan 8.240 nan 0.000 0.473 343 A N 1.888 124.524 122.820 -0.306 0.000 2.462 343 A HA 0.569 4.855 4.320 -0.057 0.000 0.243 343 A C 0.292 177.766 177.584 -0.184 0.000 1.076 343 A CA -0.538 51.328 52.037 -0.285 0.000 0.773 343 A CB -0.085 18.769 19.000 -0.244 0.000 1.010 343 A HN 0.886 nan 8.150 nan 0.000 0.493 344 V N 5.238 125.051 119.914 -0.169 0.000 2.432 344 V HA 0.241 4.327 4.120 -0.057 0.000 0.275 344 V C -1.957 174.137 176.094 0.001 0.000 1.043 344 V CA -1.156 61.123 62.300 -0.034 0.000 0.925 344 V CB 1.010 32.883 31.823 0.084 0.000 0.985 344 V HN 0.793 nan 8.190 nan 0.000 0.466 345 P HA 0.246 nan 4.420 nan 0.000 0.268 345 P C -0.637 176.705 177.300 0.069 0.000 1.205 345 P CA -0.053 63.059 63.100 0.021 0.000 0.771 345 P CB 0.404 32.115 31.700 0.018 0.000 0.858 346 K N 0.848 121.280 120.400 0.054 0.000 2.430 346 K HA 0.490 4.776 4.320 -0.057 0.000 0.268 346 K C -0.598 176.029 176.600 0.045 0.000 1.043 346 K CA -1.085 55.248 56.287 0.076 0.000 0.899 346 K CB 1.338 33.920 32.500 0.137 0.000 1.472 346 K HN 0.110 nan 8.250 nan 0.000 0.451 347 N N 0.000 118.724 118.700 0.039 0.000 1.763 347 N HA 0.000 4.706 4.740 -0.057 0.000 0.220 347 N CA 0.000 53.074 53.050 0.040 0.000 0.885 347 N CB 0.000 38.503 38.487 0.026 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667